USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 234 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 Set 1.1: A 9 CYS SG : rot -155:sc= -24.5! USER MOD Set 1.2: B 9 CYS SG : rot -92:sc= -16.7! USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0478) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 VAL N :NH3+ 144:sc= -0.0575 (180deg=-0.353) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N TRP A 5 7.237 3.730 -5.506 1.00 12.14 N ATOM 59 CA TRP A 5 7.120 4.141 -6.900 1.00 73.02 C ATOM 60 C TRP A 5 7.745 5.514 -7.117 1.00 40.53 C ATOM 61 O TRP A 5 7.077 6.540 -6.985 1.00 51.10 O ATOM 62 CB TRP A 5 5.651 4.163 -7.325 1.00 74.23 C ATOM 63 CG TRP A 5 4.865 2.997 -6.806 1.00 73.24 C ATOM 64 CD1 TRP A 5 3.565 3.006 -6.388 1.00 74.34 C ATOM 65 CD2 TRP A 5 5.330 1.652 -6.649 1.00 32.03 C ATOM 66 NE1 TRP A 5 3.193 1.747 -5.980 1.00 44.14 N ATOM 67 CE2 TRP A 5 4.258 0.899 -6.131 1.00 21.51 C ATOM 68 CE3 TRP A 5 6.546 1.010 -6.896 1.00 43.43 C ATOM 69 CZ2 TRP A 5 4.369 -0.462 -5.856 1.00 42.14 C ATOM 70 CZ3 TRP A 5 6.655 -0.340 -6.623 1.00 0.20 C ATOM 71 CH2 TRP A 5 5.572 -1.064 -6.108 1.00 73.42 C ATOM 0 HA TRP A 5 7.657 3.417 -7.512 1.00 73.02 H new ATOM 0 HB2 TRP A 5 5.192 5.087 -6.973 1.00 74.23 H new ATOM 0 HB3 TRP A 5 5.595 4.174 -8.414 1.00 74.23 H new ATOM 0 HD1 TRP A 5 2.923 3.875 -6.379 1.00 74.34 H new ATOM 0 HE1 TRP A 5 2.274 1.487 -5.623 1.00 44.14 H new ATOM 0 HE3 TRP A 5 7.386 1.560 -7.294 1.00 43.43 H new ATOM 0 HZ2 TRP A 5 3.536 -1.022 -5.458 1.00 42.14 H new ATOM 0 HZ3 TRP A 5 7.591 -0.846 -6.810 1.00 0.20 H new ATOM 0 HH2 TRP A 5 5.689 -2.118 -5.906 1.00 73.42 H new ATOM 82 N LYS A 6 9.031 5.528 -7.452 1.00 11.24 N ATOM 83 CA LYS A 6 9.747 6.776 -7.689 1.00 30.01 C ATOM 84 C LYS A 6 10.228 6.861 -9.134 1.00 54.21 C ATOM 85 O LYS A 6 9.425 6.836 -10.067 1.00 41.24 O ATOM 86 CB LYS A 6 10.939 6.893 -6.736 1.00 51.12 C ATOM 87 CG LYS A 6 10.548 6.874 -5.268 1.00 65.15 C ATOM 88 CD LYS A 6 11.497 6.013 -4.450 1.00 52.45 C ATOM 89 CE LYS A 6 12.884 6.633 -4.372 1.00 32.43 C ATOM 90 NZ LYS A 6 13.729 5.970 -3.340 1.00 0.42 N ATOM 0 H LYS A 6 9.599 4.688 -7.566 1.00 11.24 H new ATOM 0 HA LYS A 6 9.059 7.601 -7.504 1.00 30.01 H new ATOM 0 HB2 LYS A 6 11.630 6.073 -6.930 1.00 51.12 H new ATOM 0 HB3 LYS A 6 11.474 7.818 -6.949 1.00 51.12 H new ATOM 0 HG2 LYS A 6 10.549 7.891 -4.877 1.00 65.15 H new ATOM 0 HG3 LYS A 6 9.531 6.495 -5.166 1.00 65.15 H new ATOM 0 HD2 LYS A 6 11.098 5.884 -3.444 1.00 52.45 H new ATOM 0 HD3 LYS A 6 11.565 5.021 -4.895 1.00 52.45 H new ATOM 0 HE2 LYS A 6 13.371 6.557 -5.344 1.00 32.43 H new ATOM 0 HE3 LYS A 6 12.795 7.695 -4.142 1.00 32.43 H new ATOM 0 HZ1 LYS A 6 14.666 6.420 -3.317 1.00 0.42 H new ATOM 0 HZ2 LYS A 6 13.277 6.064 -2.408 1.00 0.42 H new ATOM 0 HZ3 LYS A 6 13.835 4.962 -3.573 1.00 0.42 H new ATOM 104 N ARG A 7 11.541 6.960 -9.311 1.00 50.43 N ATOM 105 CA ARG A 7 12.128 7.049 -10.643 1.00 33.30 C ATOM 106 C ARG A 7 12.259 5.665 -11.272 1.00 71.22 C ATOM 107 O ARG A 7 11.393 5.232 -12.032 1.00 74.43 O ATOM 108 CB ARG A 7 13.500 7.722 -10.575 1.00 53.14 C ATOM 109 CG ARG A 7 13.432 9.219 -10.318 1.00 73.43 C ATOM 110 CD ARG A 7 13.917 9.566 -8.920 1.00 3.21 C ATOM 111 NE ARG A 7 13.298 10.788 -8.413 1.00 70.03 N ATOM 112 CZ ARG A 7 13.704 12.009 -8.743 1.00 40.01 C ATOM 113 NH1 ARG A 7 14.724 12.170 -9.575 1.00 54.02 N ATOM 114 NH2 ARG A 7 13.089 13.072 -8.241 1.00 3.23 N ATOM 0 H ARG A 7 12.219 6.981 -8.549 1.00 50.43 H new ATOM 0 HA ARG A 7 11.466 7.651 -11.265 1.00 33.30 H new ATOM 0 HB2 ARG A 7 14.087 7.253 -9.785 1.00 53.14 H new ATOM 0 HB3 ARG A 7 14.028 7.546 -11.512 1.00 53.14 H new ATOM 0 HG2 ARG A 7 14.039 9.744 -11.056 1.00 73.43 H new ATOM 0 HG3 ARG A 7 12.406 9.565 -10.445 1.00 73.43 H new ATOM 0 HD2 ARG A 7 13.695 8.740 -8.244 1.00 3.21 H new ATOM 0 HD3 ARG A 7 15.000 9.686 -8.932 1.00 3.21 H new ATOM 0 HE ARG A 7 12.511 10.699 -7.770 1.00 70.03 H new ATOM 0 HH11 ARG A 7 15.199 11.355 -9.963 1.00 54.02 H new ATOM 0 HH12 ARG A 7 15.034 13.109 -9.827 1.00 54.02 H new ATOM 0 HH21 ARG A 7 12.304 12.952 -7.601 1.00 3.23 H new ATOM 0 HH22 ARG A 7 13.401 14.009 -8.495 1.00 3.23 H new ATOM 128 N LYS A 8 13.348 4.975 -10.951 1.00 3.31 N ATOM 129 CA LYS A 8 13.594 3.640 -11.483 1.00 1.30 C ATOM 130 C LYS A 8 12.525 2.661 -11.010 1.00 32.31 C ATOM 131 O LYS A 8 12.725 1.927 -10.042 1.00 23.05 O ATOM 132 CB LYS A 8 14.978 3.146 -11.057 1.00 22.12 C ATOM 133 CG LYS A 8 16.075 3.472 -12.056 1.00 12.12 C ATOM 134 CD LYS A 8 16.301 4.971 -12.166 1.00 71.30 C ATOM 135 CE LYS A 8 17.700 5.288 -12.672 1.00 31.50 C ATOM 136 NZ LYS A 8 18.730 5.088 -11.616 1.00 23.14 N ATOM 0 H LYS A 8 14.075 5.319 -10.324 1.00 3.31 H new ATOM 0 HA LYS A 8 13.554 3.696 -12.571 1.00 1.30 H new ATOM 0 HB2 LYS A 8 15.232 3.589 -10.094 1.00 22.12 H new ATOM 0 HB3 LYS A 8 14.940 2.066 -10.911 1.00 22.12 H new ATOM 0 HG2 LYS A 8 17.002 2.985 -11.752 1.00 12.12 H new ATOM 0 HG3 LYS A 8 15.809 3.070 -13.034 1.00 12.12 H new ATOM 0 HD2 LYS A 8 15.562 5.403 -12.841 1.00 71.30 H new ATOM 0 HD3 LYS A 8 16.152 5.435 -11.191 1.00 71.30 H new ATOM 0 HE2 LYS A 8 17.929 4.653 -13.528 1.00 31.50 H new ATOM 0 HE3 LYS A 8 17.734 6.320 -13.022 1.00 31.50 H new ATOM 0 HZ1 LYS A 8 19.640 5.472 -11.941 1.00 23.14 H new ATOM 0 HZ2 LYS A 8 18.437 5.580 -10.748 1.00 23.14 H new ATOM 0 HZ3 LYS A 8 18.833 4.072 -11.420 1.00 23.14 H new ATOM 150 N CYS A 9 11.389 2.653 -11.700 1.00 22.12 N ATOM 151 CA CYS A 9 10.288 1.763 -11.351 1.00 63.24 C ATOM 152 C CYS A 9 10.808 0.381 -10.965 1.00 75.12 C ATOM 153 O CYS A 9 11.160 -0.437 -11.815 1.00 73.31 O ATOM 154 CB CYS A 9 9.311 1.644 -12.523 1.00 21.44 C ATOM 155 SG CYS A 9 8.662 3.239 -13.115 1.00 13.34 S ATOM 0 H CYS A 9 11.207 3.253 -12.504 1.00 22.12 H new ATOM 0 HA CYS A 9 9.767 2.188 -10.493 1.00 63.24 H new ATOM 0 HB2 CYS A 9 9.811 1.138 -13.349 1.00 21.44 H new ATOM 0 HB3 CYS A 9 8.475 1.013 -12.222 1.00 21.44 H new ATOM 0 HG CYS A 9 7.513 3.052 -13.693 1.00 13.34 H new ATOM 160 N PRO A 10 10.856 0.113 -9.652 1.00 3.12 N ATOM 161 CA PRO A 10 11.330 -1.169 -9.122 1.00 60.24 C ATOM 162 C PRO A 10 10.364 -2.311 -9.419 1.00 20.21 C ATOM 163 O PRO A 10 10.732 -3.301 -10.053 1.00 44.33 O ATOM 164 CB PRO A 10 11.417 -0.920 -7.615 1.00 32.15 C ATOM 165 CG PRO A 10 10.439 0.174 -7.354 1.00 63.44 C ATOM 166 CD PRO A 10 10.452 1.041 -8.582 1.00 44.44 C ATOM 0 HA PRO A 10 12.275 -1.472 -9.572 1.00 60.24 H new ATOM 0 HB2 PRO A 10 11.166 -1.818 -7.050 1.00 32.15 H new ATOM 0 HB3 PRO A 10 12.425 -0.629 -7.320 1.00 32.15 H new ATOM 0 HG2 PRO A 10 9.443 -0.228 -7.171 1.00 63.44 H new ATOM 0 HG3 PRO A 10 10.720 0.746 -6.469 1.00 63.44 H new ATOM 0 HD2 PRO A 10 9.472 1.476 -8.777 1.00 44.44 H new ATOM 0 HD3 PRO A 10 11.154 1.869 -8.482 1.00 44.44 H new ATOM 174 N LEU A 11 9.127 -2.168 -8.957 1.00 73.11 N ATOM 175 CA LEU A 11 8.107 -3.188 -9.174 1.00 34.24 C ATOM 176 C LEU A 11 7.184 -2.800 -10.325 1.00 21.13 C ATOM 177 O LEU A 11 7.150 -3.468 -11.359 1.00 13.43 O ATOM 178 CB LEU A 11 7.289 -3.398 -7.898 1.00 73.41 C ATOM 179 CG LEU A 11 6.458 -4.681 -7.837 1.00 42.20 C ATOM 180 CD1 LEU A 11 5.271 -4.593 -8.783 1.00 35.21 C ATOM 181 CD2 LEU A 11 7.319 -5.890 -8.170 1.00 64.40 C ATOM 0 H LEU A 11 8.806 -1.356 -8.430 1.00 73.11 H new ATOM 0 HA LEU A 11 8.610 -4.120 -9.434 1.00 34.24 H new ATOM 0 HB2 LEU A 11 7.971 -3.390 -7.048 1.00 73.41 H new ATOM 0 HB3 LEU A 11 6.618 -2.548 -7.777 1.00 73.41 H new ATOM 0 HG LEU A 11 6.079 -4.798 -6.822 1.00 42.20 H new ATOM 0 HD11 LEU A 11 4.691 -5.514 -8.726 1.00 35.21 H new ATOM 0 HD12 LEU A 11 4.641 -3.750 -8.499 1.00 35.21 H new ATOM 0 HD13 LEU A 11 5.628 -4.451 -9.803 1.00 35.21 H new ATOM 0 HD21 LEU A 11 6.711 -6.794 -8.122 1.00 64.40 H new ATOM 0 HD22 LEU A 11 7.727 -5.780 -9.175 1.00 64.40 H new ATOM 0 HD23 LEU A 11 8.136 -5.963 -7.452 1.00 64.40 H new ATOM 193 N PHE A 12 6.439 -1.716 -10.139 1.00 50.50 N ATOM 194 CA PHE A 12 5.517 -1.237 -11.162 1.00 73.34 C ATOM 195 C PHE A 12 6.274 -0.780 -12.406 1.00 13.22 C ATOM 196 O PHE A 12 6.404 0.416 -12.661 1.00 44.44 O ATOM 197 CB PHE A 12 4.668 -0.087 -10.617 1.00 33.34 C ATOM 198 CG PHE A 12 5.388 1.230 -10.592 1.00 0.42 C ATOM 199 CD1 PHE A 12 6.618 1.351 -9.965 1.00 70.21 C ATOM 200 CD2 PHE A 12 4.836 2.348 -11.195 1.00 53.55 C ATOM 201 CE1 PHE A 12 7.282 2.562 -9.940 1.00 44.42 C ATOM 202 CE2 PHE A 12 5.496 3.563 -11.174 1.00 72.31 C ATOM 203 CZ PHE A 12 6.721 3.669 -10.546 1.00 43.45 C ATOM 0 H PHE A 12 6.456 -1.152 -9.289 1.00 50.50 H new ATOM 0 HA PHE A 12 4.862 -2.063 -11.439 1.00 73.34 H new ATOM 0 HB2 PHE A 12 3.769 0.011 -11.226 1.00 33.34 H new ATOM 0 HB3 PHE A 12 4.343 -0.333 -9.606 1.00 33.34 H new ATOM 0 HD1 PHE A 12 7.062 0.489 -9.491 1.00 70.21 H new ATOM 0 HD2 PHE A 12 3.878 2.270 -11.688 1.00 53.55 H new ATOM 0 HE1 PHE A 12 8.239 2.643 -9.447 1.00 44.42 H new ATOM 0 HE2 PHE A 12 5.054 4.427 -11.648 1.00 72.31 H new ATOM 0 HZ PHE A 12 7.240 4.616 -10.529 1.00 43.45 H new ATOM 213 N GLY A 13 6.772 -1.743 -13.176 1.00 54.40 N ATOM 214 CA GLY A 13 7.510 -1.420 -14.383 1.00 1.21 C ATOM 215 C GLY A 13 6.950 -2.114 -15.608 1.00 61.14 C ATOM 216 O GLY A 13 5.862 -1.780 -16.078 1.00 44.25 O ATOM 0 H GLY A 13 6.677 -2.741 -12.985 1.00 54.40 H new ATOM 0 HA2 GLY A 13 7.490 -0.341 -14.539 1.00 1.21 H new ATOM 0 HA3 GLY A 13 8.554 -1.704 -14.254 1.00 1.21 H new ATOM 220 N LYS A 14 7.695 -3.083 -16.130 1.00 30.25 N ATOM 221 CA LYS A 14 7.268 -3.827 -17.309 1.00 20.14 C ATOM 222 C LYS A 14 5.819 -4.282 -17.170 1.00 14.33 C ATOM 223 O LYS A 14 5.141 -4.540 -18.164 1.00 20.05 O ATOM 224 CB LYS A 14 8.175 -5.040 -17.528 1.00 2.10 C ATOM 225 CG LYS A 14 9.643 -4.681 -17.684 1.00 31.30 C ATOM 226 CD LYS A 14 10.532 -5.601 -16.864 1.00 12.25 C ATOM 227 CE LYS A 14 11.878 -4.957 -16.569 1.00 62.41 C ATOM 228 NZ LYS A 14 12.858 -5.195 -17.665 1.00 40.01 N ATOM 0 H LYS A 14 8.598 -3.371 -15.754 1.00 30.25 H new ATOM 0 HA LYS A 14 7.342 -3.165 -18.172 1.00 20.14 H new ATOM 0 HB2 LYS A 14 8.064 -5.723 -16.686 1.00 2.10 H new ATOM 0 HB3 LYS A 14 7.844 -5.575 -18.418 1.00 2.10 H new ATOM 0 HG2 LYS A 14 9.924 -4.744 -18.735 1.00 31.30 H new ATOM 0 HG3 LYS A 14 9.801 -3.648 -17.373 1.00 31.30 H new ATOM 0 HD2 LYS A 14 10.034 -5.851 -15.927 1.00 12.25 H new ATOM 0 HD3 LYS A 14 10.685 -6.536 -17.403 1.00 12.25 H new ATOM 0 HE2 LYS A 14 11.744 -3.884 -16.428 1.00 62.41 H new ATOM 0 HE3 LYS A 14 12.274 -5.355 -15.635 1.00 62.41 H new ATOM 0 HZ1 LYS A 14 13.763 -4.741 -17.427 1.00 40.01 H new ATOM 0 HZ2 LYS A 14 13.005 -6.218 -17.783 1.00 40.01 H new ATOM 0 HZ3 LYS A 14 12.492 -4.793 -18.552 1.00 40.01 H new ATOM 242 N GLY A 15 5.349 -4.376 -15.929 1.00 53.24 N ATOM 243 CA GLY A 15 3.982 -4.798 -15.684 1.00 40.10 C ATOM 244 C GLY A 15 3.010 -4.234 -16.701 1.00 73.53 C ATOM 245 O GLY A 15 2.034 -4.888 -17.066 1.00 34.50 O ATOM 0 H GLY A 15 5.890 -4.168 -15.090 1.00 53.24 H new ATOM 0 HA2 GLY A 15 3.932 -5.887 -15.703 1.00 40.10 H new ATOM 0 HA3 GLY A 15 3.681 -4.483 -14.685 1.00 40.10 H new ATOM 249 N GLY A 16 3.276 -3.015 -17.160 1.00 33.10 N ATOM 250 CA GLY A 16 2.406 -2.383 -18.135 1.00 64.54 C ATOM 251 C GLY A 16 2.431 -3.089 -19.477 1.00 34.44 C ATOM 252 O GLY A 16 1.552 -3.896 -19.778 1.00 14.43 O ATOM 0 H GLY A 16 4.078 -2.454 -16.874 1.00 33.10 H new ATOM 0 HA2 GLY A 16 1.385 -2.371 -17.753 1.00 64.54 H new ATOM 0 HA3 GLY A 16 2.709 -1.344 -18.268 1.00 64.54 H new ATOM 257 N VAL B 1 8.840 -2.691 -28.351 1.00 75.35 N ATOM 258 CA VAL B 1 8.727 -1.753 -27.241 1.00 53.13 C ATOM 259 C VAL B 1 7.812 -0.587 -27.598 1.00 51.22 C ATOM 260 O VAL B 1 7.766 -0.150 -28.748 1.00 11.13 O ATOM 261 CB VAL B 1 10.105 -1.202 -26.829 1.00 60.44 C ATOM 262 CG1 VAL B 1 10.803 -0.564 -28.021 1.00 21.32 C ATOM 263 CG2 VAL B 1 9.961 -0.206 -25.689 1.00 22.11 C ATOM 0 H1 VAL B 1 9.806 -3.074 -28.385 1.00 75.35 H new ATOM 0 H2 VAL B 1 8.163 -3.470 -28.218 1.00 75.35 H new ATOM 0 H3 VAL B 1 8.631 -2.200 -29.243 1.00 75.35 H new ATOM 0 HA VAL B 1 8.299 -2.304 -26.403 1.00 53.13 H new ATOM 0 HB VAL B 1 10.720 -2.032 -26.480 1.00 60.44 H new ATOM 0 HG11 VAL B 1 11.775 -0.180 -27.711 1.00 21.32 H new ATOM 0 HG12 VAL B 1 10.940 -1.310 -28.804 1.00 21.32 H new ATOM 0 HG13 VAL B 1 10.194 0.256 -28.403 1.00 21.32 H new ATOM 0 HG21 VAL B 1 10.944 0.173 -25.411 1.00 22.11 H new ATOM 0 HG22 VAL B 1 9.329 0.623 -26.008 1.00 22.11 H new ATOM 0 HG23 VAL B 1 9.506 -0.699 -24.830 1.00 22.11 H new ATOM 273 N ALA B 2 7.085 -0.087 -26.604 1.00 51.54 N ATOM 274 CA ALA B 2 6.173 1.031 -26.813 1.00 13.13 C ATOM 275 C ALA B 2 6.937 2.340 -26.981 1.00 62.32 C ATOM 276 O ALA B 2 6.956 2.923 -28.065 1.00 42.20 O ATOM 277 CB ALA B 2 5.193 1.136 -25.653 1.00 73.44 C ATOM 0 H ALA B 2 7.110 -0.438 -25.647 1.00 51.54 H new ATOM 0 HA ALA B 2 5.616 0.846 -27.731 1.00 13.13 H new ATOM 0 HB1 ALA B 2 4.518 1.975 -25.822 1.00 73.44 H new ATOM 0 HB2 ALA B 2 4.616 0.214 -25.580 1.00 73.44 H new ATOM 0 HB3 ALA B 2 5.743 1.294 -24.725 1.00 73.44 H new ATOM 283 N ARG B 3 7.566 2.796 -25.903 1.00 34.44 N ATOM 284 CA ARG B 3 8.330 4.037 -25.931 1.00 61.32 C ATOM 285 C ARG B 3 9.792 3.783 -25.577 1.00 65.34 C ATOM 286 O ARG B 3 10.472 2.992 -26.231 1.00 35.23 O ATOM 287 CB ARG B 3 7.728 5.054 -24.960 1.00 24.34 C ATOM 288 CG ARG B 3 6.270 5.376 -25.242 1.00 1.55 C ATOM 289 CD ARG B 3 5.574 5.931 -24.009 1.00 11.24 C ATOM 290 NE ARG B 3 6.331 7.019 -23.395 1.00 64.31 N ATOM 291 CZ ARG B 3 6.335 8.264 -23.857 1.00 53.11 C ATOM 292 NH1 ARG B 3 5.624 8.578 -24.932 1.00 21.14 N ATOM 293 NH2 ARG B 3 7.049 9.199 -23.244 1.00 25.32 N ATOM 0 H ARG B 3 7.561 2.324 -24.999 1.00 34.44 H new ATOM 0 HA ARG B 3 8.284 4.440 -26.943 1.00 61.32 H new ATOM 0 HB2 ARG B 3 7.816 4.670 -23.944 1.00 24.34 H new ATOM 0 HB3 ARG B 3 8.310 5.975 -25.005 1.00 24.34 H new ATOM 0 HG2 ARG B 3 6.207 6.100 -26.054 1.00 1.55 H new ATOM 0 HG3 ARG B 3 5.756 4.475 -25.577 1.00 1.55 H new ATOM 0 HD2 ARG B 3 4.582 6.290 -24.284 1.00 11.24 H new ATOM 0 HD3 ARG B 3 5.434 5.132 -23.281 1.00 11.24 H new ATOM 0 HE ARG B 3 6.887 6.811 -22.566 1.00 64.31 H new ATOM 0 HH11 ARG B 3 5.073 7.862 -25.406 1.00 21.14 H new ATOM 0 HH12 ARG B 3 5.629 9.535 -25.285 1.00 21.14 H new ATOM 0 HH21 ARG B 3 7.596 8.962 -22.416 1.00 25.32 H new ATOM 0 HH22 ARG B 3 7.051 10.155 -23.600 1.00 25.32 H new ATOM 307 N GLY B 4 10.271 4.460 -24.538 1.00 41.53 N ATOM 308 CA GLY B 4 11.650 4.295 -24.116 1.00 53.12 C ATOM 309 C GLY B 4 11.774 4.046 -22.626 1.00 50.31 C ATOM 310 O GLY B 4 12.051 4.967 -21.857 1.00 53.25 O ATOM 0 H GLY B 4 9.729 5.120 -23.981 1.00 41.53 H new ATOM 0 HA2 GLY B 4 12.096 3.462 -24.659 1.00 53.12 H new ATOM 0 HA3 GLY B 4 12.217 5.187 -24.381 1.00 53.12 H new ATOM 314 N TRP B 5 11.568 2.800 -22.217 1.00 73.21 N ATOM 315 CA TRP B 5 11.657 2.433 -20.808 1.00 55.41 C ATOM 316 C TRP B 5 12.977 2.901 -20.206 1.00 62.44 C ATOM 317 O TRP B 5 14.012 2.257 -20.380 1.00 5.10 O ATOM 318 CB TRP B 5 11.514 0.919 -20.644 1.00 2.42 C ATOM 319 CG TRP B 5 10.446 0.325 -21.512 1.00 4.43 C ATOM 320 CD1 TRP B 5 10.486 -0.881 -22.151 1.00 5.22 C ATOM 321 CD2 TRP B 5 9.182 0.912 -21.837 1.00 14.21 C ATOM 322 NE1 TRP B 5 9.323 -1.079 -22.854 1.00 34.32 N ATOM 323 CE2 TRP B 5 8.505 0.006 -22.677 1.00 24.32 C ATOM 324 CE3 TRP B 5 8.553 2.114 -21.499 1.00 25.22 C ATOM 325 CZ2 TRP B 5 7.235 0.266 -23.182 1.00 75.15 C ATOM 326 CZ3 TRP B 5 7.292 2.371 -22.002 1.00 23.33 C ATOM 327 CH2 TRP B 5 6.643 1.450 -22.835 1.00 43.23 C ATOM 0 H TRP B 5 11.338 2.026 -22.841 1.00 73.21 H new ATOM 0 HA TRP B 5 10.843 2.927 -20.277 1.00 55.41 H new ATOM 0 HB2 TRP B 5 12.467 0.444 -20.877 1.00 2.42 H new ATOM 0 HB3 TRP B 5 11.292 0.693 -19.601 1.00 2.42 H new ATOM 0 HD1 TRP B 5 11.311 -1.577 -22.110 1.00 5.22 H new ATOM 0 HE1 TRP B 5 9.104 -1.901 -23.417 1.00 34.32 H new ATOM 0 HE3 TRP B 5 9.044 2.829 -20.856 1.00 25.22 H new ATOM 0 HZ2 TRP B 5 6.734 -0.442 -23.825 1.00 75.15 H new ATOM 0 HZ3 TRP B 5 6.798 3.298 -21.749 1.00 23.33 H new ATOM 0 HH2 TRP B 5 5.657 1.679 -23.210 1.00 43.23 H new ATOM 338 N LYS B 6 12.935 4.024 -19.498 1.00 62.10 N ATOM 339 CA LYS B 6 14.128 4.577 -18.869 1.00 4.24 C ATOM 340 C LYS B 6 13.960 4.651 -17.354 1.00 42.34 C ATOM 341 O LYS B 6 13.809 3.628 -16.687 1.00 15.34 O ATOM 342 CB LYS B 6 14.426 5.970 -19.428 1.00 51.22 C ATOM 343 CG LYS B 6 14.723 5.977 -20.918 1.00 20.43 C ATOM 344 CD LYS B 6 14.091 7.174 -21.607 1.00 43.31 C ATOM 345 CE LYS B 6 15.126 7.990 -22.367 1.00 62.32 C ATOM 346 NZ LYS B 6 14.769 9.435 -22.414 1.00 31.45 N ATOM 0 H LYS B 6 12.087 4.570 -19.345 1.00 62.10 H new ATOM 0 HA LYS B 6 14.965 3.916 -19.093 1.00 4.24 H new ATOM 0 HB2 LYS B 6 13.573 6.621 -19.233 1.00 51.22 H new ATOM 0 HB3 LYS B 6 15.278 6.392 -18.894 1.00 51.22 H new ATOM 0 HG2 LYS B 6 15.802 5.993 -21.075 1.00 20.43 H new ATOM 0 HG3 LYS B 6 14.349 5.058 -21.369 1.00 20.43 H new ATOM 0 HD2 LYS B 6 13.318 6.833 -22.296 1.00 43.31 H new ATOM 0 HD3 LYS B 6 13.601 7.805 -20.866 1.00 43.31 H new ATOM 0 HE2 LYS B 6 16.100 7.872 -21.893 1.00 62.32 H new ATOM 0 HE3 LYS B 6 15.217 7.605 -23.383 1.00 62.32 H new ATOM 0 HZ1 LYS B 6 15.499 9.956 -22.940 1.00 31.45 H new ATOM 0 HZ2 LYS B 6 13.851 9.551 -22.889 1.00 31.45 H new ATOM 0 HZ3 LYS B 6 14.707 9.809 -21.446 1.00 31.45 H new ATOM 360 N ARG B 7 13.987 5.868 -16.819 1.00 74.45 N ATOM 361 CA ARG B 7 13.837 6.074 -15.384 1.00 53.41 C ATOM 362 C ARG B 7 12.364 6.185 -15.002 1.00 13.33 C ATOM 363 O ARG B 7 11.753 5.216 -14.551 1.00 22.21 O ATOM 364 CB ARG B 7 14.584 7.336 -14.948 1.00 62.02 C ATOM 365 CG ARG B 7 14.767 8.352 -16.064 1.00 73.10 C ATOM 366 CD ARG B 7 15.068 9.737 -15.513 1.00 25.43 C ATOM 367 NE ARG B 7 14.880 10.779 -16.518 1.00 63.12 N ATOM 368 CZ ARG B 7 15.385 12.003 -16.411 1.00 51.01 C ATOM 369 NH1 ARG B 7 16.105 12.336 -15.349 1.00 11.22 N ATOM 370 NH2 ARG B 7 15.170 12.897 -17.368 1.00 61.42 N ATOM 0 H ARG B 7 14.111 6.725 -17.358 1.00 74.45 H new ATOM 0 HA ARG B 7 14.264 5.212 -14.872 1.00 53.41 H new ATOM 0 HB2 ARG B 7 14.041 7.804 -14.127 1.00 62.02 H new ATOM 0 HB3 ARG B 7 15.563 7.053 -14.562 1.00 62.02 H new ATOM 0 HG2 ARG B 7 15.580 8.034 -16.717 1.00 73.10 H new ATOM 0 HG3 ARG B 7 13.865 8.390 -16.674 1.00 73.10 H new ATOM 0 HD2 ARG B 7 14.420 9.936 -14.659 1.00 25.43 H new ATOM 0 HD3 ARG B 7 16.095 9.767 -15.148 1.00 25.43 H new ATOM 0 HE ARG B 7 14.331 10.555 -17.348 1.00 63.12 H new ATOM 0 HH11 ARG B 7 16.272 11.652 -14.611 1.00 11.22 H new ATOM 0 HH12 ARG B 7 16.492 13.277 -15.269 1.00 11.22 H new ATOM 0 HH21 ARG B 7 14.616 12.645 -18.187 1.00 61.42 H new ATOM 0 HH22 ARG B 7 15.558 13.837 -17.285 1.00 61.42 H new ATOM 384 N LYS B 8 11.798 7.374 -15.184 1.00 63.33 N ATOM 385 CA LYS B 8 10.397 7.613 -14.860 1.00 20.12 C ATOM 386 C LYS B 8 9.481 6.813 -15.780 1.00 61.24 C ATOM 387 O LYS B 8 8.887 7.360 -16.710 1.00 62.32 O ATOM 388 CB LYS B 8 10.074 9.105 -14.972 1.00 33.52 C ATOM 389 CG LYS B 8 10.336 9.881 -13.693 1.00 51.43 C ATOM 390 CD LYS B 8 11.810 10.215 -13.536 1.00 20.44 C ATOM 391 CE LYS B 8 12.216 11.381 -14.423 1.00 52.23 C ATOM 392 NZ LYS B 8 13.076 12.357 -13.698 1.00 63.34 N ATOM 0 H LYS B 8 12.289 8.187 -15.555 1.00 63.33 H new ATOM 0 HA LYS B 8 10.226 7.286 -13.834 1.00 20.12 H new ATOM 0 HB2 LYS B 8 10.668 9.537 -15.778 1.00 33.52 H new ATOM 0 HB3 LYS B 8 9.026 9.222 -15.250 1.00 33.52 H new ATOM 0 HG2 LYS B 8 9.752 10.801 -13.699 1.00 51.43 H new ATOM 0 HG3 LYS B 8 10.001 9.296 -12.836 1.00 51.43 H new ATOM 0 HD2 LYS B 8 12.020 10.459 -12.495 1.00 20.44 H new ATOM 0 HD3 LYS B 8 12.411 9.340 -13.786 1.00 20.44 H new ATOM 0 HE2 LYS B 8 12.750 11.005 -15.296 1.00 52.23 H new ATOM 0 HE3 LYS B 8 11.323 11.887 -14.790 1.00 52.23 H new ATOM 0 HZ1 LYS B 8 13.331 13.137 -14.337 1.00 63.34 H new ATOM 0 HZ2 LYS B 8 12.558 12.736 -12.880 1.00 63.34 H new ATOM 0 HZ3 LYS B 8 13.941 11.881 -13.370 1.00 63.34 H new ATOM 406 N CYS B 9 9.370 5.516 -15.515 1.00 71.52 N ATOM 407 CA CYS B 9 8.526 4.640 -16.319 1.00 34.23 C ATOM 408 C CYS B 9 7.240 5.352 -16.731 1.00 23.31 C ATOM 409 O CYS B 9 6.293 5.476 -15.954 1.00 4.12 O ATOM 410 CB CYS B 9 8.189 3.366 -15.540 1.00 41.34 C ATOM 411 SG CYS B 9 7.954 3.628 -13.753 1.00 34.30 S ATOM 0 H CYS B 9 9.854 5.048 -14.749 1.00 71.52 H new ATOM 0 HA CYS B 9 9.078 4.372 -17.220 1.00 34.23 H new ATOM 0 HB2 CYS B 9 7.281 2.929 -15.955 1.00 41.34 H new ATOM 0 HB3 CYS B 9 8.989 2.640 -15.688 1.00 41.34 H new ATOM 0 HG CYS B 9 9.084 3.447 -13.136 1.00 34.30 H new ATOM 416 N PRO B 10 7.205 5.830 -17.983 1.00 52.53 N ATOM 417 CA PRO B 10 6.042 6.537 -18.528 1.00 13.21 C ATOM 418 C PRO B 10 4.849 5.611 -18.744 1.00 4.35 C ATOM 419 O PRO B 10 3.740 5.895 -18.289 1.00 61.33 O ATOM 420 CB PRO B 10 6.549 7.076 -19.868 1.00 4.03 C ATOM 421 CG PRO B 10 7.655 6.154 -20.252 1.00 51.52 C ATOM 422 CD PRO B 10 8.297 5.718 -18.964 1.00 41.24 C ATOM 0 HA PRO B 10 5.682 7.311 -17.850 1.00 13.21 H new ATOM 0 HB2 PRO B 10 5.758 7.080 -20.618 1.00 4.03 H new ATOM 0 HB3 PRO B 10 6.904 8.102 -19.773 1.00 4.03 H new ATOM 0 HG2 PRO B 10 7.274 5.297 -20.807 1.00 51.52 H new ATOM 0 HG3 PRO B 10 8.376 6.657 -20.897 1.00 51.52 H new ATOM 0 HD2 PRO B 10 8.676 4.698 -19.029 1.00 41.24 H new ATOM 0 HD3 PRO B 10 9.141 6.355 -18.700 1.00 41.24 H new ATOM 430 N LEU B 11 5.085 4.504 -19.438 1.00 75.23 N ATOM 431 CA LEU B 11 4.029 3.535 -19.714 1.00 23.12 C ATOM 432 C LEU B 11 4.122 2.344 -18.765 1.00 64.14 C ATOM 433 O LEU B 11 3.240 2.129 -17.934 1.00 25.23 O ATOM 434 CB LEU B 11 4.116 3.055 -21.164 1.00 23.24 C ATOM 435 CG LEU B 11 2.834 2.466 -21.754 1.00 4.51 C ATOM 436 CD1 LEU B 11 2.847 2.574 -23.271 1.00 31.01 C ATOM 437 CD2 LEU B 11 2.664 1.017 -21.322 1.00 1.55 C ATOM 0 H LEU B 11 5.997 4.254 -19.820 1.00 75.23 H new ATOM 0 HA LEU B 11 3.069 4.026 -19.558 1.00 23.12 H new ATOM 0 HB2 LEU B 11 4.426 3.895 -21.786 1.00 23.24 H new ATOM 0 HB3 LEU B 11 4.902 2.303 -21.230 1.00 23.24 H new ATOM 0 HG LEU B 11 1.987 3.038 -21.376 1.00 4.51 H new ATOM 0 HD11 LEU B 11 1.927 2.150 -23.674 1.00 31.01 H new ATOM 0 HD12 LEU B 11 2.921 3.622 -23.561 1.00 31.01 H new ATOM 0 HD13 LEU B 11 3.703 2.027 -23.667 1.00 31.01 H new ATOM 0 HD21 LEU B 11 1.746 0.615 -21.751 1.00 1.55 H new ATOM 0 HD22 LEU B 11 3.515 0.431 -21.670 1.00 1.55 H new ATOM 0 HD23 LEU B 11 2.609 0.966 -20.235 1.00 1.55 H new ATOM 449 N PHE B 12 5.198 1.574 -18.895 1.00 33.23 N ATOM 450 CA PHE B 12 5.407 0.405 -18.048 1.00 62.13 C ATOM 451 C PHE B 12 5.586 0.815 -16.589 1.00 63.14 C ATOM 452 O PHE B 12 6.699 0.813 -16.065 1.00 30.23 O ATOM 453 CB PHE B 12 6.631 -0.382 -18.523 1.00 13.14 C ATOM 454 CG PHE B 12 7.937 0.258 -18.148 1.00 50.02 C ATOM 455 CD1 PHE B 12 8.227 1.554 -18.544 1.00 23.24 C ATOM 456 CD2 PHE B 12 8.875 -0.437 -17.401 1.00 52.53 C ATOM 457 CE1 PHE B 12 9.428 2.146 -18.201 1.00 23.25 C ATOM 458 CE2 PHE B 12 10.077 0.150 -17.055 1.00 2.41 C ATOM 459 CZ PHE B 12 10.355 1.443 -17.456 1.00 32.40 C ATOM 0 H PHE B 12 5.938 1.738 -19.578 1.00 33.23 H new ATOM 0 HA PHE B 12 4.524 -0.230 -18.122 1.00 62.13 H new ATOM 0 HB2 PHE B 12 6.593 -1.386 -18.101 1.00 13.14 H new ATOM 0 HB3 PHE B 12 6.586 -0.489 -19.607 1.00 13.14 H new ATOM 0 HD1 PHE B 12 7.506 2.108 -19.127 1.00 23.24 H new ATOM 0 HD2 PHE B 12 8.664 -1.448 -17.086 1.00 52.53 H new ATOM 0 HE1 PHE B 12 9.641 3.157 -18.515 1.00 23.25 H new ATOM 0 HE2 PHE B 12 10.799 -0.402 -16.471 1.00 2.41 H new ATOM 0 HZ PHE B 12 11.295 1.903 -17.188 1.00 32.40 H new ATOM 469 N GLY B 13 4.481 1.167 -15.940 1.00 11.22 N ATOM 470 CA GLY B 13 4.537 1.576 -14.548 1.00 75.43 C ATOM 471 C GLY B 13 3.579 0.790 -13.675 1.00 20.43 C ATOM 472 O GLY B 13 3.807 -0.387 -13.392 1.00 41.14 O ATOM 0 H GLY B 13 3.548 1.176 -16.352 1.00 11.22 H new ATOM 0 HA2 GLY B 13 5.553 1.447 -14.175 1.00 75.43 H new ATOM 0 HA3 GLY B 13 4.303 2.638 -14.475 1.00 75.43 H new ATOM 476 N LYS B 14 2.504 1.441 -13.243 1.00 62.32 N ATOM 477 CA LYS B 14 1.508 0.796 -12.396 1.00 13.52 C ATOM 478 C LYS B 14 1.126 -0.573 -12.949 1.00 43.10 C ATOM 479 O LYS B 14 0.670 -1.446 -12.212 1.00 52.30 O ATOM 480 CB LYS B 14 0.261 1.677 -12.280 1.00 22.44 C ATOM 481 CG LYS B 14 0.515 3.001 -11.580 1.00 34.43 C ATOM 482 CD LYS B 14 1.082 2.795 -10.185 1.00 64.34 C ATOM 483 CE LYS B 14 1.078 4.088 -9.385 1.00 43.23 C ATOM 484 NZ LYS B 14 -0.146 4.219 -8.548 1.00 74.23 N ATOM 0 H LYS B 14 2.300 2.415 -13.466 1.00 62.32 H new ATOM 0 HA LYS B 14 1.943 0.659 -11.406 1.00 13.52 H new ATOM 0 HB2 LYS B 14 -0.130 1.873 -13.279 1.00 22.44 H new ATOM 0 HB3 LYS B 14 -0.510 1.131 -11.737 1.00 22.44 H new ATOM 0 HG2 LYS B 14 1.209 3.599 -12.171 1.00 34.43 H new ATOM 0 HG3 LYS B 14 -0.416 3.564 -11.516 1.00 34.43 H new ATOM 0 HD2 LYS B 14 0.496 2.040 -9.661 1.00 64.34 H new ATOM 0 HD3 LYS B 14 2.101 2.414 -10.258 1.00 64.34 H new ATOM 0 HE2 LYS B 14 1.960 4.122 -8.746 1.00 43.23 H new ATOM 0 HE3 LYS B 14 1.145 4.936 -10.066 1.00 43.23 H new ATOM 0 HZ1 LYS B 14 -0.110 5.113 -8.018 1.00 74.23 H new ATOM 0 HZ2 LYS B 14 -0.987 4.212 -9.160 1.00 74.23 H new ATOM 0 HZ3 LYS B 14 -0.197 3.423 -7.880 1.00 74.23 H new ATOM 498 N GLY B 15 1.318 -0.754 -14.252 1.00 62.23 N ATOM 499 CA GLY B 15 0.990 -2.020 -14.881 1.00 62.33 C ATOM 500 C GLY B 15 1.330 -3.209 -14.004 1.00 12.32 C ATOM 501 O GLY B 15 0.627 -4.218 -14.014 1.00 74.25 O ATOM 0 H GLY B 15 1.695 -0.047 -14.883 1.00 62.23 H new ATOM 0 HA2 GLY B 15 -0.074 -2.040 -15.118 1.00 62.33 H new ATOM 0 HA3 GLY B 15 1.528 -2.103 -15.825 1.00 62.33 H new ATOM 505 N GLY B 16 2.413 -3.090 -13.242 1.00 41.10 N ATOM 506 CA GLY B 16 2.827 -4.171 -12.367 1.00 33.02 C ATOM 507 C GLY B 16 1.808 -4.461 -11.282 1.00 42.12 C ATOM 508 O GLY B 16 1.528 -3.607 -10.441 1.00 30.54 O ATOM 0 H GLY B 16 3.011 -2.264 -13.215 1.00 41.10 H new ATOM 0 HA2 GLY B 16 2.989 -5.072 -12.959 1.00 33.02 H new ATOM 0 HA3 GLY B 16 3.781 -3.916 -11.906 1.00 33.02 H new