USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 hydrogens (2 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 : A 1 ALA N :NH3+ 147:sc= 0.00595 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= -0.0293 (180deg=-0.253) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.221 K(o=-0.22,f=-2.4!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.929 -10.544 7.252 1.00 0.00 N ATOM 2 CA ALA A 1 -10.299 -9.176 6.805 1.00 0.00 C ATOM 3 C ALA A 1 -9.476 -8.753 5.594 1.00 0.00 C ATOM 4 O ALA A 1 -8.274 -9.014 5.527 1.00 0.00 O ATOM 5 CB ALA A 1 -10.113 -8.183 7.943 1.00 0.00 C ATOM 0 H1 ALA A 1 -10.027 -10.610 8.285 1.00 0.00 H new ATOM 0 H2 ALA A 1 -10.557 -11.239 6.800 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.944 -10.742 6.984 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.349 -9.187 6.512 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -10.387 -7.184 7.603 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.748 -8.468 8.782 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.070 -8.184 8.260 1.00 0.00 H new ATOM 13 N ARG A 2 -10.130 -8.102 4.637 1.00 0.00 N ATOM 14 CA ARG A 2 -9.457 -7.646 3.427 1.00 0.00 C ATOM 15 C ARG A 2 -9.338 -6.125 3.408 1.00 0.00 C ATOM 16 O ARG A 2 -8.394 -5.574 2.843 1.00 0.00 O ATOM 17 CB ARG A 2 -10.213 -8.127 2.186 1.00 0.00 C ATOM 18 CG ARG A 2 -9.667 -9.422 1.607 1.00 0.00 C ATOM 19 CD ARG A 2 -8.275 -9.228 1.028 1.00 0.00 C ATOM 20 NE ARG A 2 -7.414 -10.384 1.273 1.00 0.00 N ATOM 21 CZ ARG A 2 -6.090 -10.364 1.136 1.00 0.00 C ATOM 22 NH1 ARG A 2 -5.472 -9.252 0.758 1.00 0.00 N ATOM 23 NH2 ARG A 2 -5.383 -11.460 1.376 1.00 0.00 N ATOM 0 H ARG A 2 -11.125 -7.879 4.676 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.453 -8.069 3.419 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.263 -8.267 2.442 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -10.172 -7.351 1.422 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.636 -10.185 2.385 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.338 -9.786 0.829 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.350 -9.053 -0.045 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.821 -8.339 1.465 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.853 -11.257 1.566 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.012 -8.407 0.571 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.457 -9.242 0.655 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.854 -12.317 1.665 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.368 -11.446 1.271 1.00 0.00 H new ATOM 37 N LEU A 3 -10.302 -5.453 4.030 1.00 0.00 N ATOM 38 CA LEU A 3 -10.303 -3.994 4.083 1.00 0.00 C ATOM 39 C LEU A 3 -9.037 -3.472 4.754 1.00 0.00 C ATOM 40 O LEU A 3 -8.512 -2.423 4.380 1.00 0.00 O ATOM 41 CB LEU A 3 -11.536 -3.488 4.832 1.00 0.00 C ATOM 42 CG LEU A 3 -11.725 -4.062 6.239 1.00 0.00 C ATOM 43 CD1 LEU A 3 -12.263 -2.999 7.183 1.00 0.00 C ATOM 44 CD2 LEU A 3 -12.657 -5.265 6.202 1.00 0.00 C ATOM 0 H LEU A 3 -11.091 -5.894 4.503 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.331 -3.621 3.059 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.477 -2.402 4.905 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.421 -3.720 4.240 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.754 -4.389 6.610 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.390 -3.426 8.178 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.560 -2.167 7.233 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.225 -2.640 6.816 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.780 -5.661 7.210 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.628 -4.961 5.810 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.231 -6.036 5.559 1.00 0.00 H new ATOM 56 N ASP A 4 -8.548 -4.213 5.742 1.00 0.00 N ATOM 57 CA ASP A 4 -7.340 -3.824 6.460 1.00 0.00 C ATOM 58 C ASP A 4 -6.122 -3.925 5.550 1.00 0.00 C ATOM 59 O ASP A 4 -5.185 -3.135 5.660 1.00 0.00 O ATOM 60 CB ASP A 4 -7.145 -4.708 7.691 1.00 0.00 C ATOM 61 CG ASP A 4 -8.164 -4.421 8.776 1.00 0.00 C ATOM 62 OD1 ASP A 4 -8.526 -3.239 8.952 1.00 0.00 O ATOM 63 OD2 ASP A 4 -8.600 -5.377 9.451 1.00 0.00 O ATOM 0 H ASP A 4 -8.969 -5.085 6.064 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.452 -2.789 6.783 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.216 -5.755 7.398 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.142 -4.556 8.089 1.00 0.00 H new ATOM 68 N VAL A 5 -6.147 -4.899 4.648 1.00 0.00 N ATOM 69 CA VAL A 5 -5.050 -5.104 3.713 1.00 0.00 C ATOM 70 C VAL A 5 -5.145 -4.127 2.547 1.00 0.00 C ATOM 71 O VAL A 5 -4.131 -3.635 2.051 1.00 0.00 O ATOM 72 CB VAL A 5 -5.035 -6.543 3.168 1.00 0.00 C ATOM 73 CG1 VAL A 5 -3.795 -6.783 2.321 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.112 -7.542 4.311 1.00 0.00 C ATOM 0 H VAL A 5 -6.917 -5.560 4.545 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.124 -4.928 4.261 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.909 -6.682 2.532 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.803 -7.806 1.945 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.788 -6.088 1.481 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.904 -6.627 2.929 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.100 -8.555 3.910 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.257 -7.404 4.973 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.034 -7.384 4.871 1.00 0.00 H new ATOM 84 N ALA A 6 -6.372 -3.844 2.120 1.00 0.00 N ATOM 85 CA ALA A 6 -6.600 -2.920 1.019 1.00 0.00 C ATOM 86 C ALA A 6 -6.059 -1.537 1.359 1.00 0.00 C ATOM 87 O ALA A 6 -5.595 -0.806 0.484 1.00 0.00 O ATOM 88 CB ALA A 6 -8.084 -2.845 0.690 1.00 0.00 C ATOM 0 H ALA A 6 -7.222 -4.242 2.521 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.068 -3.290 0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.239 -2.150 -0.135 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.444 -3.834 0.405 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.634 -2.498 1.565 1.00 0.00 H new ATOM 94 N SER A 7 -6.116 -1.187 2.641 1.00 0.00 N ATOM 95 CA SER A 7 -5.625 0.105 3.102 1.00 0.00 C ATOM 96 C SER A 7 -4.108 0.083 3.246 1.00 0.00 C ATOM 97 O SER A 7 -3.427 1.049 2.900 1.00 0.00 O ATOM 98 CB SER A 7 -6.272 0.476 4.438 1.00 0.00 C ATOM 99 OG SER A 7 -7.442 1.253 4.241 1.00 0.00 O ATOM 0 H SER A 7 -6.497 -1.781 3.378 1.00 0.00 H new ATOM 0 HA SER A 7 -5.894 0.856 2.359 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.523 -0.431 4.988 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.561 1.033 5.048 1.00 0.00 H new ATOM 0 HG SER A 7 -7.837 1.475 5.110 1.00 0.00 H new ATOM 105 N GLU A 8 -3.582 -1.029 3.752 1.00 0.00 N ATOM 106 CA GLU A 8 -2.144 -1.176 3.933 1.00 0.00 C ATOM 107 C GLU A 8 -1.434 -1.156 2.585 1.00 0.00 C ATOM 108 O GLU A 8 -0.357 -0.575 2.446 1.00 0.00 O ATOM 109 CB GLU A 8 -1.830 -2.479 4.670 1.00 0.00 C ATOM 110 CG GLU A 8 -0.344 -2.711 4.888 1.00 0.00 C ATOM 111 CD GLU A 8 -0.056 -4.018 5.601 1.00 0.00 C ATOM 112 OE1 GLU A 8 -0.082 -4.031 6.850 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.196 -5.028 4.911 1.00 0.00 O ATOM 0 H GLU A 8 -4.130 -1.839 4.043 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.785 -0.338 4.531 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.334 -2.471 5.637 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.241 -3.315 4.104 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.166 -2.707 3.925 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.067 -1.886 5.470 1.00 0.00 H new ATOM 120 N PHE A 9 -2.049 -1.789 1.591 1.00 0.00 N ATOM 121 CA PHE A 9 -1.481 -1.838 0.250 1.00 0.00 C ATOM 122 C PHE A 9 -1.397 -0.440 -0.350 1.00 0.00 C ATOM 123 O PHE A 9 -0.509 -0.149 -1.151 1.00 0.00 O ATOM 124 CB PHE A 9 -2.324 -2.744 -0.651 1.00 0.00 C ATOM 125 CG PHE A 9 -1.934 -4.193 -0.580 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.703 -4.803 0.643 1.00 0.00 C ATOM 127 CD2 PHE A 9 -1.797 -4.945 -1.735 1.00 0.00 C ATOM 128 CE1 PHE A 9 -1.345 -6.135 0.712 1.00 0.00 C ATOM 129 CE2 PHE A 9 -1.439 -6.278 -1.673 1.00 0.00 C ATOM 130 CZ PHE A 9 -1.212 -6.874 -0.447 1.00 0.00 C ATOM 0 H PHE A 9 -2.940 -2.275 1.690 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.473 -2.247 0.321 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.373 -2.645 -0.373 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.234 -2.402 -1.682 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.804 -4.230 1.553 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.972 -4.484 -2.696 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.169 -6.598 1.672 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.337 -6.853 -2.581 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.931 -7.916 -0.395 1.00 0.00 H new ATOM 140 N ARG A 10 -2.325 0.425 0.050 1.00 0.00 N ATOM 141 CA ARG A 10 -2.352 1.797 -0.443 1.00 0.00 C ATOM 142 C ARG A 10 -1.151 2.578 0.076 1.00 0.00 C ATOM 143 O ARG A 10 -0.564 3.385 -0.645 1.00 0.00 O ATOM 144 CB ARG A 10 -3.649 2.489 -0.019 1.00 0.00 C ATOM 145 CG ARG A 10 -3.951 3.751 -0.811 1.00 0.00 C ATOM 146 CD ARG A 10 -4.454 4.868 0.088 1.00 0.00 C ATOM 147 NE ARG A 10 -3.472 5.235 1.107 1.00 0.00 N ATOM 148 CZ ARG A 10 -3.495 6.385 1.778 1.00 0.00 C ATOM 149 NH1 ARG A 10 -4.446 7.280 1.542 1.00 0.00 N ATOM 150 NH2 ARG A 10 -2.564 6.640 2.687 1.00 0.00 N ATOM 0 H ARG A 10 -3.067 0.200 0.713 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.305 1.770 -1.532 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.478 1.791 -0.134 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.588 2.740 1.040 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.051 4.079 -1.331 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.698 3.533 -1.574 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.691 5.742 -0.518 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.379 4.555 0.572 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.726 4.572 1.316 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.164 7.089 0.844 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.459 8.159 2.059 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.831 5.955 2.872 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.581 7.521 3.201 1.00 0.00 H new ATOM 164 N LYS A 11 -0.789 2.329 1.330 1.00 0.00 N ATOM 165 CA LYS A 11 0.346 3.005 1.946 1.00 0.00 C ATOM 166 C LYS A 11 1.653 2.555 1.302 1.00 0.00 C ATOM 167 O LYS A 11 2.575 3.349 1.123 1.00 0.00 O ATOM 168 CB LYS A 11 0.376 2.728 3.451 1.00 0.00 C ATOM 169 CG LYS A 11 -0.220 3.850 4.287 1.00 0.00 C ATOM 170 CD LYS A 11 -1.396 3.364 5.120 1.00 0.00 C ATOM 171 CE LYS A 11 -1.480 4.099 6.447 1.00 0.00 C ATOM 172 NZ LYS A 11 -0.367 3.723 7.362 1.00 0.00 N ATOM 0 H LYS A 11 -1.265 1.664 1.939 1.00 0.00 H new ATOM 0 HA LYS A 11 0.234 4.078 1.788 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.169 1.806 3.654 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.408 2.563 3.761 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.546 4.262 4.944 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.546 4.658 3.632 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.322 3.509 4.563 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.297 2.294 5.301 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.456 5.174 6.269 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.434 3.877 6.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.640 3.930 8.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.166 2.707 7.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.483 4.269 7.117 1.00 0.00 H new ATOM 186 N LYS A 12 1.721 1.273 0.954 1.00 0.00 N ATOM 187 CA LYS A 12 2.911 0.715 0.325 1.00 0.00 C ATOM 188 C LYS A 12 3.056 1.226 -1.105 1.00 0.00 C ATOM 189 O LYS A 12 4.167 1.348 -1.622 1.00 0.00 O ATOM 190 CB LYS A 12 2.848 -0.814 0.330 1.00 0.00 C ATOM 191 CG LYS A 12 2.617 -1.408 1.709 1.00 0.00 C ATOM 192 CD LYS A 12 1.910 -2.751 1.625 1.00 0.00 C ATOM 193 CE LYS A 12 2.419 -3.719 2.682 1.00 0.00 C ATOM 194 NZ LYS A 12 3.317 -4.754 2.102 1.00 0.00 N ATOM 0 H LYS A 12 0.966 0.603 1.097 1.00 0.00 H new ATOM 0 HA LYS A 12 3.781 1.036 0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.048 -1.139 -0.335 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.779 -1.209 -0.075 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.573 -1.530 2.219 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.022 -0.719 2.308 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.837 -2.606 1.750 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.061 -3.181 0.635 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.954 -3.165 3.453 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.572 -4.204 3.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.642 -5.393 2.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.799 -5.300 1.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.138 -4.293 1.661 1.00 0.00 H new ATOM 208 N TRP A 13 1.926 1.525 -1.739 1.00 0.00 N ATOM 209 CA TRP A 13 1.927 2.024 -3.108 1.00 0.00 C ATOM 210 C TRP A 13 2.317 3.498 -3.148 1.00 0.00 C ATOM 211 O TRP A 13 2.983 3.948 -4.081 1.00 0.00 O ATOM 212 CB TRP A 13 0.550 1.830 -3.746 1.00 0.00 C ATOM 213 CG TRP A 13 0.613 1.337 -5.159 1.00 0.00 C ATOM 214 CD1 TRP A 13 1.158 0.163 -5.594 1.00 0.00 C ATOM 215 CD2 TRP A 13 0.117 2.006 -6.324 1.00 0.00 C ATOM 216 NE1 TRP A 13 1.029 0.060 -6.958 1.00 0.00 N ATOM 217 CE2 TRP A 13 0.393 1.179 -7.429 1.00 0.00 C ATOM 218 CE3 TRP A 13 -0.537 3.222 -6.540 1.00 0.00 C ATOM 219 CZ2 TRP A 13 0.039 1.529 -8.730 1.00 0.00 C ATOM 220 CZ3 TRP A 13 -0.887 3.569 -7.832 1.00 0.00 C ATOM 221 CH2 TRP A 13 -0.599 2.726 -8.912 1.00 0.00 C ATOM 0 H TRP A 13 0.998 1.430 -1.326 1.00 0.00 H new ATOM 0 HA TRP A 13 2.664 1.456 -3.675 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -0.023 1.122 -3.147 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.011 2.777 -3.723 1.00 0.00 H new ATOM 0 HD1 TRP A 13 1.623 -0.577 -4.959 1.00 0.00 H new ATOM 0 HE1 TRP A 13 1.354 -0.722 -7.527 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.765 3.878 -5.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 0.260 0.880 -9.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.391 4.507 -8.011 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.886 3.026 -9.909 1.00 0.00 H new ATOM 232 N ASN A 14 1.898 4.244 -2.130 1.00 0.00 N ATOM 233 CA ASN A 14 2.206 5.667 -2.051 1.00 0.00 C ATOM 234 C ASN A 14 3.714 5.893 -2.011 1.00 0.00 C ATOM 235 O ASN A 14 4.259 6.645 -2.818 1.00 0.00 O ATOM 236 CB ASN A 14 1.552 6.284 -0.814 1.00 0.00 C ATOM 237 CG ASN A 14 0.139 6.765 -1.086 1.00 0.00 C ATOM 238 OD1 ASN A 14 -0.311 6.788 -2.232 1.00 0.00 O ATOM 239 ND2 ASN A 14 -0.568 7.152 -0.031 1.00 0.00 N ATOM 0 H ASN A 14 1.346 3.887 -1.350 1.00 0.00 H new ATOM 0 HA ASN A 14 1.807 6.151 -2.942 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.534 5.548 -0.011 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.157 7.121 -0.466 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.524 7.485 -0.152 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.155 7.116 0.901 1.00 0.00 H new ATOM 246 N LYS A 15 4.381 5.231 -1.072 1.00 0.00 N ATOM 247 CA LYS A 15 5.827 5.357 -0.933 1.00 0.00 C ATOM 248 C LYS A 15 6.533 4.889 -2.201 1.00 0.00 C ATOM 249 O LYS A 15 7.583 5.416 -2.569 1.00 0.00 O ATOM 250 CB LYS A 15 6.318 4.546 0.269 1.00 0.00 C ATOM 251 CG LYS A 15 5.933 5.151 1.610 1.00 0.00 C ATOM 252 CD LYS A 15 7.050 4.999 2.631 1.00 0.00 C ATOM 253 CE LYS A 15 6.583 5.377 4.028 1.00 0.00 C ATOM 254 NZ LYS A 15 7.048 6.735 4.421 1.00 0.00 N ATOM 0 H LYS A 15 3.945 4.603 -0.397 1.00 0.00 H new ATOM 0 HA LYS A 15 6.064 6.409 -0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.912 3.536 0.206 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.403 4.457 0.218 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.699 6.208 1.480 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.030 4.668 1.983 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.406 3.969 2.632 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.893 5.628 2.346 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.494 5.340 4.069 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.954 4.645 4.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.709 6.954 5.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.088 6.764 4.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.673 7.437 3.752 1.00 0.00 H new ATOM 268 N TRP A 16 5.947 3.900 -2.867 1.00 0.00 N ATOM 269 CA TRP A 16 6.518 3.365 -4.098 1.00 0.00 C ATOM 270 C TRP A 16 6.485 4.412 -5.205 1.00 0.00 C ATOM 271 O TRP A 16 7.383 4.471 -6.046 1.00 0.00 O ATOM 272 CB TRP A 16 5.756 2.113 -4.540 1.00 0.00 C ATOM 273 CG TRP A 16 6.127 0.882 -3.768 1.00 0.00 C ATOM 274 CD1 TRP A 16 6.794 0.829 -2.577 1.00 0.00 C ATOM 275 CD2 TRP A 16 5.853 -0.474 -4.136 1.00 0.00 C ATOM 276 NE1 TRP A 16 6.951 -0.477 -2.182 1.00 0.00 N ATOM 277 CE2 TRP A 16 6.381 -1.297 -3.123 1.00 0.00 C ATOM 278 CE3 TRP A 16 5.211 -1.074 -5.223 1.00 0.00 C ATOM 279 CZ2 TRP A 16 6.287 -2.685 -3.165 1.00 0.00 C ATOM 280 CZ3 TRP A 16 5.118 -2.452 -5.264 1.00 0.00 C ATOM 281 CH2 TRP A 16 5.653 -3.244 -4.241 1.00 0.00 C ATOM 0 H TRP A 16 5.078 3.453 -2.576 1.00 0.00 H new ATOM 0 HA TRP A 16 7.556 3.096 -3.903 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.686 2.291 -4.431 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.944 1.938 -5.599 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.146 1.689 -2.026 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.416 -0.787 -1.328 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.795 -0.471 -6.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.699 -3.298 -2.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.624 -2.926 -6.099 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.563 -4.319 -4.302 1.00 0.00 H new ATOM 292 N ALA A 17 5.446 5.241 -5.194 1.00 0.00 N ATOM 293 CA ALA A 17 5.298 6.291 -6.194 1.00 0.00 C ATOM 294 C ALA A 17 6.361 7.367 -6.011 1.00 0.00 C ATOM 295 O ALA A 17 6.832 7.963 -6.980 1.00 0.00 O ATOM 296 CB ALA A 17 3.903 6.898 -6.115 1.00 0.00 C ATOM 0 H ALA A 17 4.695 5.206 -4.504 1.00 0.00 H new ATOM 0 HA ALA A 17 5.432 5.849 -7.181 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.804 7.681 -6.867 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.158 6.123 -6.298 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.747 7.324 -5.124 1.00 0.00 H new ATOM 302 N LEU A 18 6.741 7.603 -4.761 1.00 0.00 N ATOM 303 CA LEU A 18 7.759 8.600 -4.447 1.00 0.00 C ATOM 304 C LEU A 18 9.138 8.075 -4.819 1.00 0.00 C ATOM 305 O LEU A 18 9.953 8.789 -5.406 1.00 0.00 O ATOM 306 CB LEU A 18 7.726 8.964 -2.957 1.00 0.00 C ATOM 307 CG LEU A 18 6.374 8.782 -2.263 1.00 0.00 C ATOM 308 CD1 LEU A 18 6.447 9.267 -0.824 1.00 0.00 C ATOM 309 CD2 LEU A 18 5.279 9.517 -3.020 1.00 0.00 C ATOM 0 H LEU A 18 6.360 7.118 -3.948 1.00 0.00 H new ATOM 0 HA LEU A 18 7.547 9.498 -5.028 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.466 8.357 -2.436 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.033 10.004 -2.848 1.00 0.00 H new ATOM 0 HG LEU A 18 6.130 7.720 -2.258 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.478 9.131 -0.344 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.202 8.695 -0.285 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.714 10.324 -0.809 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.326 9.375 -2.510 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.515 10.581 -3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.210 9.123 -4.034 1.00 0.00 H new ATOM 321 N SER A 19 9.390 6.817 -4.475 1.00 0.00 N ATOM 322 CA SER A 19 10.668 6.181 -4.773 1.00 0.00 C ATOM 323 C SER A 19 10.705 5.662 -6.211 1.00 0.00 C ATOM 324 O SER A 19 11.756 5.252 -6.703 1.00 0.00 O ATOM 325 CB SER A 19 10.929 5.032 -3.798 1.00 0.00 C ATOM 326 OG SER A 19 11.182 5.519 -2.492 1.00 0.00 O ATOM 0 H SER A 19 8.725 6.216 -3.988 1.00 0.00 H new ATOM 0 HA SER A 19 11.450 6.932 -4.660 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.068 4.364 -3.780 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.781 4.445 -4.142 1.00 0.00 H new ATOM 0 HG SER A 19 11.344 4.765 -1.887 1.00 0.00 H new ATOM 332 N ARG A 20 9.553 5.681 -6.882 1.00 0.00 N ATOM 333 CA ARG A 20 9.462 5.210 -8.262 1.00 0.00 C ATOM 334 C ARG A 20 10.519 5.874 -9.140 1.00 0.00 C ATOM 335 O ARG A 20 11.405 5.209 -9.678 1.00 0.00 O ATOM 336 CB ARG A 20 8.066 5.489 -8.824 1.00 0.00 C ATOM 337 CG ARG A 20 7.544 4.388 -9.732 1.00 0.00 C ATOM 338 CD ARG A 20 6.028 4.290 -9.670 1.00 0.00 C ATOM 339 NE ARG A 20 5.584 3.264 -8.729 1.00 0.00 N ATOM 340 CZ ARG A 20 4.361 3.217 -8.207 1.00 0.00 C ATOM 341 NH1 ARG A 20 3.455 4.132 -8.531 1.00 0.00 N ATOM 342 NH2 ARG A 20 4.039 2.249 -7.358 1.00 0.00 N ATOM 0 H ARG A 20 8.672 6.017 -6.492 1.00 0.00 H new ATOM 0 HA ARG A 20 9.642 4.135 -8.264 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.371 5.625 -7.996 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.088 6.427 -9.379 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.856 4.582 -10.758 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.984 3.434 -9.440 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.614 5.255 -9.377 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.638 4.065 -10.663 1.00 0.00 H new ATOM 0 HE ARG A 20 6.251 2.542 -8.456 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.694 4.878 -9.184 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.520 4.089 -8.127 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.729 1.541 -7.106 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.102 2.213 -6.958 1.00 0.00 H new HETATM 356 N NH2 A 21 10.421 7.191 -9.285 1.00 0.00 N TER 359 NH2 A 21