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= -1.09 K(o=-1.1,f=-0.15) USER MOD Single : B 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -8.33! C(o=-8.3!,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.766 -9.103 -1.480 1.00 0.61 N ATOM 81 CA ARG B 7 1.417 -8.750 -0.987 1.00 0.80 C ATOM 82 C ARG B 7 1.061 -7.339 -1.457 1.00 0.65 C ATOM 83 O ARG B 7 -0.079 -7.036 -1.742 1.00 0.56 O ATOM 84 CB ARG B 7 1.521 -8.820 0.538 1.00 1.16 C ATOM 85 CG ARG B 7 0.275 -8.197 1.181 1.00 1.10 C ATOM 86 CD ARG B 7 0.585 -7.839 2.632 1.00 0.92 C ATOM 87 NE ARG B 7 -0.374 -6.757 2.990 1.00 0.41 N ATOM 88 CZ ARG B 7 -1.640 -7.029 3.193 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.086 -8.254 3.082 1.00 1.61 N ATOM 90 NH2 ARG B 7 -2.465 -6.070 3.507 1.00 1.08 N ATOM 0 HA ARG B 7 0.638 -9.416 -1.358 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.624 -9.858 0.856 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.415 -8.294 0.874 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.026 -7.306 0.630 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.560 -8.896 1.137 1.00 1.10 H new ATOM 0 HD2 ARG B 7 0.462 -8.704 3.284 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.616 -7.502 2.741 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.043 -5.796 3.078 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -1.446 -9.009 2.835 1.00 1.61 H new ATOM 0 HH12 ARG B 7 -3.073 -8.454 3.242 1.00 1.61 H new ATOM 0 HH21 ARG B 7 -2.125 -5.112 3.594 1.00 1.08 H new ATOM 0 HH22 ARG B 7 -3.451 -6.277 3.666 1.00 1.08 H new ATOM 104 N ARG B 8 2.042 -6.482 -1.552 1.00 0.68 N ATOM 105 CA ARG B 8 1.786 -5.086 -2.017 1.00 0.67 C ATOM 106 C ARG B 8 1.076 -5.134 -3.356 1.00 0.48 C ATOM 107 O ARG B 8 0.153 -4.383 -3.606 1.00 0.50 O ATOM 108 CB ARG B 8 3.182 -4.462 -2.147 1.00 0.77 C ATOM 109 CG ARG B 8 3.138 -2.947 -1.895 1.00 0.73 C ATOM 110 CD ARG B 8 2.411 -2.625 -0.580 1.00 0.73 C ATOM 111 NE ARG B 8 2.846 -3.663 0.405 1.00 0.85 N ATOM 112 CZ ARG B 8 2.119 -3.913 1.471 1.00 1.05 C ATOM 113 NH1 ARG B 8 1.006 -3.263 1.696 1.00 1.16 N ATOM 114 NH2 ARG B 8 2.509 -4.819 2.318 1.00 1.43 N ATOM 0 H ARG B 8 3.015 -6.689 -1.327 1.00 0.68 H new ATOM 0 HA ARG B 8 1.155 -4.509 -1.341 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.861 -4.932 -1.436 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.579 -4.656 -3.143 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.153 -2.552 -1.859 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.632 -2.452 -2.724 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.666 -1.625 -0.229 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.330 -2.648 -0.718 1.00 0.73 H new ATOM 0 HE ARG B 8 3.711 -4.180 0.249 1.00 0.85 H new ATOM 0 HH11 ARG B 8 0.690 -2.550 1.039 1.00 1.16 H new ATOM 0 HH12 ARG B 8 0.454 -3.470 2.528 1.00 1.16 H new ATOM 0 HH21 ARG B 8 3.375 -5.332 2.154 1.00 1.43 H new ATOM 0 HH22 ARG B 8 1.949 -5.017 3.147 1.00 1.43 H new ATOM 128 N GLU B 9 1.457 -6.045 -4.202 1.00 0.38 N ATOM 129 CA GLU B 9 0.741 -6.163 -5.498 1.00 0.34 C ATOM 130 C GLU B 9 -0.691 -6.563 -5.183 1.00 0.31 C ATOM 131 O GLU B 9 -1.632 -6.140 -5.826 1.00 0.34 O ATOM 132 CB GLU B 9 1.469 -7.254 -6.289 1.00 0.40 C ATOM 133 CG GLU B 9 2.942 -6.873 -6.458 1.00 0.59 C ATOM 134 CD GLU B 9 3.384 -7.161 -7.895 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.718 -6.693 -8.803 1.00 1.73 O ATOM 136 OE2 GLU B 9 4.380 -7.845 -8.062 1.00 1.88 O ATOM 0 H GLU B 9 2.222 -6.704 -4.056 1.00 0.38 H new ATOM 0 HA GLU B 9 0.725 -5.240 -6.078 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.388 -8.209 -5.770 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.002 -7.382 -7.266 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.084 -5.817 -6.228 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.557 -7.438 -5.757 1.00 0.59 H new ATOM 143 N ARG B 10 -0.855 -7.334 -4.146 1.00 0.31 N ATOM 144 CA ARG B 10 -2.216 -7.723 -3.718 1.00 0.38 C ATOM 145 C ARG B 10 -2.872 -6.513 -3.060 1.00 0.35 C ATOM 146 O ARG B 10 -4.075 -6.458 -2.898 1.00 0.40 O ATOM 147 CB ARG B 10 -2.019 -8.854 -2.705 1.00 0.46 C ATOM 148 CG ARG B 10 -2.548 -10.170 -3.285 1.00 0.73 C ATOM 149 CD ARG B 10 -1.442 -11.228 -3.250 1.00 0.67 C ATOM 150 NE ARG B 10 -1.577 -11.968 -4.539 1.00 1.55 N ATOM 151 CZ ARG B 10 -1.219 -11.411 -5.670 1.00 2.12 C ATOM 152 NH1 ARG B 10 -0.736 -10.195 -5.693 1.00 2.20 N ATOM 153 NH2 ARG B 10 -1.346 -12.076 -6.786 1.00 3.14 N ATOM 0 H ARG B 10 -0.097 -7.711 -3.577 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.851 -8.049 -4.542 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -0.962 -8.954 -2.459 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.541 -8.619 -1.778 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.410 -10.511 -2.712 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.887 -10.017 -4.310 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -0.458 -10.768 -3.160 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.561 -11.896 -2.397 1.00 0.67 H new ATOM 0 HE ARG B 10 -1.952 -12.917 -4.540 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -0.635 -9.670 -4.824 1.00 2.20 H new ATOM 0 HH12 ARG B 10 -0.461 -9.772 -6.580 1.00 2.20 H new ATOM 0 HH21 ARG B 10 -1.722 -13.024 -6.775 1.00 3.14 H new ATOM 0 HH22 ARG B 10 -1.069 -11.648 -7.669 1.00 3.14 H new ATOM 167 N ARG B 11 -2.086 -5.526 -2.692 1.00 0.29 N ATOM 168 CA ARG B 11 -2.674 -4.320 -2.065 1.00 0.29 C ATOM 169 C ARG B 11 -3.006 -3.282 -3.131 1.00 0.24 C ATOM 170 O ARG B 11 -3.466 -2.205 -2.818 1.00 0.25 O ATOM 171 CB ARG B 11 -1.608 -3.790 -1.111 1.00 0.32 C ATOM 172 CG ARG B 11 -1.373 -4.794 0.027 1.00 0.41 C ATOM 173 CD ARG B 11 -2.687 -5.065 0.763 1.00 0.55 C ATOM 174 NE ARG B 11 -2.852 -6.547 0.707 1.00 1.59 N ATOM 175 CZ ARG B 11 -3.985 -7.109 1.048 1.00 2.18 C ATOM 176 NH1 ARG B 11 -4.998 -6.381 1.446 1.00 1.76 N ATOM 177 NH2 ARG B 11 -4.105 -8.406 0.991 1.00 3.24 N ATOM 0 H ARG B 11 -1.072 -5.512 -2.802 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.602 -4.546 -1.540 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.678 -3.617 -1.652 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.921 -2.830 -0.701 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.973 -5.725 -0.375 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.631 -4.402 0.722 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.645 -4.710 1.793 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.522 -4.555 0.283 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.073 -7.129 0.399 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -4.909 -5.366 1.493 1.00 1.76 H new ATOM 0 HH12 ARG B 11 -5.876 -6.829 1.709 1.00 1.76 H new ATOM 0 HH21 ARG B 11 -3.319 -8.978 0.682 1.00 3.24 H new ATOM 0 HH22 ARG B 11 -4.985 -8.849 1.255 1.00 3.24 H new ATOM 191 N ALA B 12 -2.808 -3.594 -4.392 1.00 0.24 N ATOM 192 CA ALA B 12 -3.165 -2.600 -5.452 1.00 0.28 C ATOM 193 C ALA B 12 -4.608 -2.154 -5.215 1.00 0.31 C ATOM 194 O ALA B 12 -4.991 -1.045 -5.530 1.00 0.33 O ATOM 195 CB ALA B 12 -3.034 -3.352 -6.776 1.00 0.34 C ATOM 0 H ALA B 12 -2.422 -4.477 -4.727 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.530 -1.714 -5.449 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -3.282 -2.683 -7.600 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -2.010 -3.708 -6.892 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.717 -4.202 -6.781 1.00 0.34 H new ATOM 201 N GLU B 13 -5.398 -3.011 -4.616 1.00 0.34 N ATOM 202 CA GLU B 13 -6.801 -2.642 -4.303 1.00 0.41 C ATOM 203 C GLU B 13 -6.780 -1.645 -3.148 1.00 0.38 C ATOM 204 O GLU B 13 -7.539 -0.697 -3.116 1.00 0.42 O ATOM 205 CB GLU B 13 -7.485 -3.947 -3.893 1.00 0.48 C ATOM 206 CG GLU B 13 -7.493 -4.911 -5.080 1.00 0.52 C ATOM 207 CD GLU B 13 -8.262 -6.180 -4.706 1.00 0.77 C ATOM 208 OE1 GLU B 13 -8.118 -6.625 -3.579 1.00 1.18 O ATOM 209 OE2 GLU B 13 -8.980 -6.685 -5.553 1.00 1.15 O ATOM 0 H GLU B 13 -5.125 -3.952 -4.332 1.00 0.34 H new ATOM 0 HA GLU B 13 -7.327 -2.181 -5.139 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.961 -4.396 -3.049 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.505 -3.748 -3.565 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -7.955 -4.435 -5.945 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.471 -5.163 -5.363 1.00 0.52 H new ATOM 216 N LYS B 14 -5.875 -1.831 -2.218 1.00 0.33 N ATOM 217 CA LYS B 14 -5.763 -0.868 -1.092 1.00 0.33 C ATOM 218 C LYS B 14 -5.129 0.405 -1.648 1.00 0.28 C ATOM 219 O LYS B 14 -5.520 1.514 -1.342 1.00 0.30 O ATOM 220 CB LYS B 14 -4.838 -1.545 -0.077 1.00 0.31 C ATOM 221 CG LYS B 14 -5.514 -2.803 0.474 1.00 0.38 C ATOM 222 CD LYS B 14 -6.703 -2.407 1.353 1.00 1.23 C ATOM 223 CE LYS B 14 -7.397 -3.669 1.876 1.00 1.37 C ATOM 224 NZ LYS B 14 -8.688 -3.736 1.135 1.00 1.83 N ATOM 0 H LYS B 14 -5.214 -2.607 -2.195 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.715 -0.609 -0.629 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -3.891 -1.806 -0.550 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.609 -0.857 0.737 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -5.851 -3.436 -0.347 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -4.799 -3.387 1.054 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.363 -1.794 2.188 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.407 -1.803 0.780 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -6.791 -4.557 1.694 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -7.562 -3.611 2.952 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -9.220 -4.576 1.440 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -9.247 -2.881 1.333 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -8.500 -3.798 0.114 1.00 1.83 H new ATOM 238 N GLN B 15 -4.160 0.220 -2.495 1.00 0.25 N ATOM 239 CA GLN B 15 -3.459 1.352 -3.149 1.00 0.24 C ATOM 240 C GLN B 15 -4.433 2.132 -4.025 1.00 0.28 C ATOM 241 O GLN B 15 -4.545 3.332 -3.926 1.00 0.28 O ATOM 242 CB GLN B 15 -2.397 0.660 -4.016 1.00 0.24 C ATOM 243 CG GLN B 15 -1.033 0.778 -3.358 1.00 0.25 C ATOM 244 CD GLN B 15 -0.207 -0.462 -3.690 1.00 0.30 C ATOM 245 OE1 GLN B 15 0.736 -0.398 -4.453 1.00 0.35 O ATOM 246 NE2 GLN B 15 -0.531 -1.597 -3.139 1.00 0.33 N ATOM 0 H GLN B 15 -3.815 -0.700 -2.769 1.00 0.25 H new ATOM 0 HA GLN B 15 -3.033 2.064 -2.441 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.655 -0.390 -4.152 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -2.373 1.113 -5.007 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.523 1.675 -3.710 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -1.144 0.877 -2.278 1.00 0.25 H new ATOM 0 HE21 GLN B 15 -1.324 -1.645 -2.499 1.00 0.33 H new ATOM 0 HE22 GLN B 15 0.008 -2.437 -3.348 1.00 0.33 H new ATOM 255 N ALA B 16 -5.135 1.452 -4.880 1.00 0.35 N ATOM 256 CA ALA B 16 -6.104 2.153 -5.771 1.00 0.41 C ATOM 257 C ALA B 16 -7.225 2.773 -4.941 1.00 0.40 C ATOM 258 O ALA B 16 -7.861 3.720 -5.362 1.00 0.43 O ATOM 259 CB ALA B 16 -6.652 1.074 -6.705 1.00 0.48 C ATOM 0 H ALA B 16 -5.083 0.441 -5.004 1.00 0.35 H new ATOM 0 HA ALA B 16 -5.637 2.964 -6.330 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -7.373 1.518 -7.391 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -5.833 0.635 -7.274 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -7.141 0.298 -6.117 1.00 0.48 H new ATOM 265 N GLN B 17 -7.459 2.277 -3.753 1.00 0.40 N ATOM 266 CA GLN B 17 -8.523 2.889 -2.910 1.00 0.42 C ATOM 267 C GLN B 17 -7.939 4.132 -2.267 1.00 0.37 C ATOM 268 O GLN B 17 -8.589 5.146 -2.105 1.00 0.40 O ATOM 269 CB GLN B 17 -8.863 1.834 -1.858 1.00 0.45 C ATOM 270 CG GLN B 17 -10.031 0.974 -2.347 1.00 0.53 C ATOM 271 CD GLN B 17 -11.335 1.488 -1.734 1.00 0.66 C ATOM 272 OE1 GLN B 17 -12.011 2.310 -2.317 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.717 1.034 -0.571 1.00 1.33 N ATOM 0 H GLN B 17 -6.966 1.487 -3.337 1.00 0.40 H new ATOM 0 HA GLN B 17 -9.416 3.176 -3.466 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.993 1.206 -1.664 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.124 2.317 -0.916 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -10.090 1.007 -3.435 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.871 -0.068 -2.068 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -11.148 0.343 -0.081 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.584 1.370 -0.152 1.00 1.33 H new ATOM 282 N TRP B 18 -6.690 4.049 -1.931 1.00 0.32 N ATOM 283 CA TRP B 18 -5.985 5.198 -1.325 1.00 0.30 C ATOM 284 C TRP B 18 -5.634 6.195 -2.420 1.00 0.31 C ATOM 285 O TRP B 18 -5.858 7.383 -2.302 1.00 0.35 O ATOM 286 CB TRP B 18 -4.708 4.585 -0.768 1.00 0.25 C ATOM 287 CG TRP B 18 -3.794 5.669 -0.306 1.00 0.24 C ATOM 288 CD1 TRP B 18 -3.666 6.120 0.958 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.861 6.422 -1.102 1.00 0.24 C ATOM 290 NE1 TRP B 18 -2.717 7.129 0.972 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.187 7.342 -0.279 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.545 6.386 -2.454 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.222 8.203 -0.797 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.584 7.233 -2.977 1.00 0.36 C ATOM 295 CH2 TRP B 18 -0.923 8.139 -2.160 1.00 0.38 C ATOM 0 H TRP B 18 -6.117 3.214 -2.054 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.572 5.718 -0.568 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -4.944 3.917 0.060 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.218 3.983 -1.533 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.212 5.756 1.816 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -2.445 7.649 1.806 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -3.055 5.690 -3.104 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -0.714 8.908 -0.156 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.346 7.189 -4.030 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.175 8.796 -2.579 1.00 0.38 H new ATOM 306 N LYS B 19 -5.079 5.697 -3.485 1.00 0.30 N ATOM 307 CA LYS B 19 -4.691 6.578 -4.614 1.00 0.37 C ATOM 308 C LYS B 19 -5.922 7.322 -5.076 1.00 0.46 C ATOM 309 O LYS B 19 -5.864 8.475 -5.460 1.00 0.70 O ATOM 310 CB LYS B 19 -4.183 5.644 -5.714 1.00 0.40 C ATOM 311 CG LYS B 19 -2.791 5.118 -5.361 1.00 0.49 C ATOM 312 CD LYS B 19 -2.242 4.305 -6.533 1.00 0.96 C ATOM 313 CE LYS B 19 -1.262 3.257 -6.005 1.00 1.30 C ATOM 314 NZ LYS B 19 0.016 3.994 -5.819 1.00 1.92 N ATOM 0 H LYS B 19 -4.876 4.707 -3.622 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.928 7.308 -4.343 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.873 4.810 -5.840 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -4.148 6.176 -6.665 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -2.123 5.949 -5.136 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.841 4.498 -4.466 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -3.058 3.820 -7.068 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -1.741 4.962 -7.244 1.00 0.96 H new ATOM 0 HE2 LYS B 19 -1.611 2.826 -5.066 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -1.145 2.434 -6.710 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 0.743 3.343 -5.458 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.326 4.387 -6.731 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 -0.125 4.768 -5.138 1.00 1.92 H new ATOM 328 N ALA B 20 -7.049 6.670 -5.023 1.00 0.44 N ATOM 329 CA ALA B 20 -8.291 7.349 -5.441 1.00 0.52 C ATOM 330 C ALA B 20 -8.547 8.546 -4.526 1.00 0.56 C ATOM 331 O ALA B 20 -9.122 9.540 -4.927 1.00 0.74 O ATOM 332 CB ALA B 20 -9.397 6.316 -5.278 1.00 0.55 C ATOM 0 H ALA B 20 -7.157 5.705 -4.710 1.00 0.44 H new ATOM 0 HA ALA B 20 -8.237 7.717 -6.465 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -10.351 6.755 -5.572 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -9.185 5.453 -5.909 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -9.449 6.000 -4.236 1.00 0.55 H new ATOM 338 N ALA B 21 -8.120 8.451 -3.294 1.00 0.54 N ATOM 339 CA ALA B 21 -8.331 9.577 -2.343 1.00 0.66 C ATOM 340 C ALA B 21 -6.992 10.131 -1.873 1.00 0.73 C ATOM 341 O ALA B 21 -6.866 10.652 -0.782 1.00 0.99 O ATOM 342 CB ALA B 21 -9.111 8.977 -1.175 1.00 0.71 C ATOM 0 H ALA B 21 -7.635 7.642 -2.907 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.869 10.406 -2.802 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.304 9.750 -0.431 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -10.058 8.577 -1.537 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.528 8.175 -0.722 1.00 0.71 H new ATOM 348 N ASN B 22 -6.004 10.043 -2.708 1.00 0.73 N ATOM 349 CA ASN B 22 -4.662 10.585 -2.344 1.00 0.88 C ATOM 350 C ASN B 22 -3.867 10.977 -3.591 1.00 1.08 C ATOM 351 O ASN B 22 -2.713 10.622 -3.726 1.00 0.00 O ATOM 352 CB ASN B 22 -3.942 9.478 -1.587 1.00 0.93 C ATOM 353 CG ASN B 22 -4.567 9.334 -0.203 1.00 0.94 C ATOM 354 OD1 ASN B 22 -4.538 10.252 0.593 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.133 8.213 0.115 1.00 0.94 N ATOM 0 H ASN B 22 -6.062 9.618 -3.633 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.763 11.485 -1.738 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -4.017 8.538 -2.134 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -2.881 9.711 -1.498 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -5.556 8.099 1.036 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.155 7.445 -0.556 1.00 0.94 H new ATOM 362 N PRO B 23 -4.497 11.739 -4.442 1.00 0.00 N ATOM 363 CA PRO B 23 -3.820 12.230 -5.655 1.00 0.00 C ATOM 364 C PRO B 23 -2.783 13.251 -5.198 1.00 0.00 C ATOM 365 O PRO B 23 -1.781 13.486 -5.845 1.00 0.00 O ATOM 366 CB PRO B 23 -4.943 12.872 -6.469 1.00 0.00 C ATOM 367 CG PRO B 23 -5.987 13.224 -5.462 1.00 0.00 C ATOM 368 CD PRO B 23 -5.869 12.219 -4.345 1.00 0.00 C ATOM 0 HA PRO B 23 -3.305 11.473 -6.246 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -4.591 13.756 -7.000 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -5.332 12.183 -7.219 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -5.838 14.237 -5.088 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -6.981 13.192 -5.908 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -6.064 12.677 -3.375 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -6.585 11.406 -4.463 1.00 0.00 H new