USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 355 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 : A 1 LYS N :NH3+ 147:sc= 0.0109 (180deg=-0.0858) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot -35:sc= 0.396 USER MOD Single : A 18 ASN : amide:sc= -0.0653 K(o=-0.065,f=-1.1!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 154:sc= -0.0977 (180deg=-0.439) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.042) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.649 -25.143 15.425 1.00 62.22 N ATOM 2 CA LYS A 1 -0.600 -25.831 15.726 1.00 71.02 C ATOM 3 C LYS A 1 -1.638 -25.576 14.638 1.00 44.14 C ATOM 4 O LYS A 1 -1.763 -24.460 14.132 1.00 4.43 O ATOM 5 CB LYS A 1 -1.145 -25.374 17.081 1.00 5.15 C ATOM 6 CG LYS A 1 -1.705 -23.961 17.067 1.00 60.40 C ATOM 7 CD LYS A 1 -1.477 -23.258 18.394 1.00 64.22 C ATOM 8 CE LYS A 1 -2.593 -23.559 19.383 1.00 22.21 C ATOM 9 NZ LYS A 1 -2.064 -23.843 20.746 1.00 72.43 N ATOM 0 H1 LYS A 1 1.103 -24.845 16.312 1.00 62.22 H new ATOM 0 H2 LYS A 1 1.284 -25.786 14.910 1.00 62.22 H new ATOM 0 H3 LYS A 1 0.452 -24.307 14.839 1.00 62.22 H new ATOM 0 HA LYS A 1 -0.395 -26.901 15.765 1.00 71.02 H new ATOM 0 HB2 LYS A 1 -1.928 -26.063 17.399 1.00 5.15 H new ATOM 0 HB3 LYS A 1 -0.348 -25.433 17.822 1.00 5.15 H new ATOM 0 HG2 LYS A 1 -1.235 -23.390 16.266 1.00 60.40 H new ATOM 0 HG3 LYS A 1 -2.773 -23.994 16.850 1.00 60.40 H new ATOM 0 HD2 LYS A 1 -0.522 -23.573 18.814 1.00 64.22 H new ATOM 0 HD3 LYS A 1 -1.414 -22.182 18.231 1.00 64.22 H new ATOM 0 HE2 LYS A 1 -3.277 -22.711 19.428 1.00 22.21 H new ATOM 0 HE3 LYS A 1 -3.169 -24.415 19.031 1.00 22.21 H new ATOM 0 HZ1 LYS A 1 -2.855 -24.043 21.391 1.00 72.43 H new ATOM 0 HZ2 LYS A 1 -1.431 -24.667 20.708 1.00 72.43 H new ATOM 0 HZ3 LYS A 1 -1.536 -23.017 21.092 1.00 72.43 H new ATOM 23 N LYS A 2 -2.382 -26.618 14.280 1.00 12.31 N ATOM 24 CA LYS A 2 -3.411 -26.507 13.253 1.00 14.52 C ATOM 25 C LYS A 2 -2.820 -25.993 11.944 1.00 74.34 C ATOM 26 O LYS A 2 -1.606 -25.834 11.819 1.00 74.21 O ATOM 27 CB LYS A 2 -4.530 -25.572 13.721 1.00 4.04 C ATOM 28 CG LYS A 2 -5.055 -25.900 15.109 1.00 40.42 C ATOM 29 CD LYS A 2 -6.482 -25.413 15.292 1.00 34.53 C ATOM 30 CE LYS A 2 -6.552 -24.233 16.249 1.00 24.45 C ATOM 31 NZ LYS A 2 -6.328 -22.938 15.550 1.00 52.14 N ATOM 0 H LYS A 2 -2.291 -27.549 14.686 1.00 12.31 H new ATOM 0 HA LYS A 2 -3.824 -27.501 13.080 1.00 14.52 H new ATOM 0 HB2 LYS A 2 -4.162 -24.546 13.714 1.00 4.04 H new ATOM 0 HB3 LYS A 2 -5.354 -25.620 13.009 1.00 4.04 H new ATOM 0 HG2 LYS A 2 -5.013 -26.977 15.270 1.00 40.42 H new ATOM 0 HG3 LYS A 2 -4.413 -25.440 15.860 1.00 40.42 H new ATOM 0 HD2 LYS A 2 -6.895 -25.124 14.326 1.00 34.53 H new ATOM 0 HD3 LYS A 2 -7.099 -26.227 15.672 1.00 34.53 H new ATOM 0 HE2 LYS A 2 -7.527 -24.218 16.737 1.00 24.45 H new ATOM 0 HE3 LYS A 2 -5.805 -24.356 17.033 1.00 24.45 H new ATOM 0 HZ1 LYS A 2 -6.384 -22.159 16.237 1.00 52.14 H new ATOM 0 HZ2 LYS A 2 -5.388 -22.941 15.106 1.00 52.14 H new ATOM 0 HZ3 LYS A 2 -7.056 -22.808 14.819 1.00 52.14 H new ATOM 45 N LYS A 3 -3.687 -25.735 10.970 1.00 32.11 N ATOM 46 CA LYS A 3 -3.253 -25.238 9.671 1.00 64.22 C ATOM 47 C LYS A 3 -3.635 -23.772 9.494 1.00 44.32 C ATOM 48 O LYS A 3 -4.288 -23.181 10.355 1.00 61.24 O ATOM 49 CB LYS A 3 -3.869 -26.076 8.548 1.00 51.21 C ATOM 50 CG LYS A 3 -3.137 -27.382 8.292 1.00 74.13 C ATOM 51 CD LYS A 3 -2.590 -27.446 6.876 1.00 42.53 C ATOM 52 CE LYS A 3 -2.169 -28.859 6.504 1.00 31.23 C ATOM 53 NZ LYS A 3 -0.711 -29.077 6.715 1.00 73.33 N ATOM 0 H LYS A 3 -4.695 -25.862 11.057 1.00 32.11 H new ATOM 0 HA LYS A 3 -2.167 -25.321 9.623 1.00 64.22 H new ATOM 0 HB2 LYS A 3 -4.908 -26.294 8.797 1.00 51.21 H new ATOM 0 HB3 LYS A 3 -3.878 -25.488 7.630 1.00 51.21 H new ATOM 0 HG2 LYS A 3 -2.319 -27.487 9.004 1.00 74.13 H new ATOM 0 HG3 LYS A 3 -3.815 -28.219 8.459 1.00 74.13 H new ATOM 0 HD2 LYS A 3 -3.348 -27.095 6.176 1.00 42.53 H new ATOM 0 HD3 LYS A 3 -1.736 -26.775 6.784 1.00 42.53 H new ATOM 0 HE2 LYS A 3 -2.733 -29.575 7.101 1.00 31.23 H new ATOM 0 HE3 LYS A 3 -2.417 -29.049 5.460 1.00 31.23 H new ATOM 0 HZ1 LYS A 3 -0.464 -30.052 6.450 1.00 73.33 H new ATOM 0 HZ2 LYS A 3 -0.172 -28.411 6.126 1.00 73.33 H new ATOM 0 HZ3 LYS A 3 -0.478 -28.921 7.716 1.00 73.33 H new ATOM 67 N LYS A 4 -3.225 -23.190 8.372 1.00 53.12 N ATOM 68 CA LYS A 4 -3.527 -21.793 8.080 1.00 21.32 C ATOM 69 C LYS A 4 -4.748 -21.678 7.173 1.00 24.05 C ATOM 70 O LYS A 4 -5.277 -22.683 6.698 1.00 73.11 O ATOM 71 CB LYS A 4 -2.323 -21.117 7.420 1.00 41.13 C ATOM 72 CG LYS A 4 -1.873 -21.795 6.137 1.00 1.42 C ATOM 73 CD LYS A 4 -1.301 -20.793 5.148 1.00 1.03 C ATOM 74 CE LYS A 4 -0.212 -21.416 4.289 1.00 25.34 C ATOM 75 NZ LYS A 4 -0.520 -21.309 2.837 1.00 70.21 N ATOM 0 H LYS A 4 -2.683 -23.664 7.650 1.00 53.12 H new ATOM 0 HA LYS A 4 -3.747 -21.291 9.022 1.00 21.32 H new ATOM 0 HB2 LYS A 4 -2.573 -20.078 7.204 1.00 41.13 H new ATOM 0 HB3 LYS A 4 -1.492 -21.104 8.125 1.00 41.13 H new ATOM 0 HG2 LYS A 4 -1.121 -22.550 6.368 1.00 1.42 H new ATOM 0 HG3 LYS A 4 -2.717 -22.314 5.683 1.00 1.42 H new ATOM 0 HD2 LYS A 4 -2.099 -20.416 4.508 1.00 1.03 H new ATOM 0 HD3 LYS A 4 -0.895 -19.938 5.689 1.00 1.03 H new ATOM 0 HE2 LYS A 4 0.739 -20.924 4.495 1.00 25.34 H new ATOM 0 HE3 LYS A 4 -0.093 -22.465 4.558 1.00 25.34 H new ATOM 0 HZ1 LYS A 4 0.247 -21.745 2.286 1.00 70.21 H new ATOM 0 HZ2 LYS A 4 -1.414 -21.800 2.635 1.00 70.21 H new ATOM 0 HZ3 LYS A 4 -0.608 -20.307 2.574 1.00 70.21 H new ATOM 89 N ASP A 5 -5.189 -20.448 6.936 1.00 20.55 N ATOM 90 CA ASP A 5 -6.346 -20.202 6.084 1.00 72.02 C ATOM 91 C ASP A 5 -6.056 -19.090 5.080 1.00 11.11 C ATOM 92 O ASP A 5 -5.040 -18.402 5.177 1.00 61.02 O ATOM 93 CB ASP A 5 -7.563 -19.833 6.934 1.00 73.13 C ATOM 94 CG ASP A 5 -8.692 -20.836 6.795 1.00 41.31 C ATOM 95 OD1 ASP A 5 -8.659 -21.868 7.496 1.00 32.52 O ATOM 96 OD2 ASP A 5 -9.609 -20.588 5.984 1.00 54.42 O ATOM 0 H ASP A 5 -4.763 -19.606 7.322 1.00 20.55 H new ATOM 0 HA ASP A 5 -6.561 -21.118 5.533 1.00 72.02 H new ATOM 0 HB2 ASP A 5 -7.265 -19.768 7.981 1.00 73.13 H new ATOM 0 HB3 ASP A 5 -7.920 -18.845 6.642 1.00 73.13 H new ATOM 101 N LYS A 6 -6.955 -18.921 4.116 1.00 44.11 N ATOM 102 CA LYS A 6 -6.796 -17.894 3.094 1.00 11.00 C ATOM 103 C LYS A 6 -6.918 -16.499 3.700 1.00 32.14 C ATOM 104 O LYS A 6 -6.063 -15.640 3.482 1.00 70.34 O ATOM 105 CB LYS A 6 -7.843 -18.075 1.992 1.00 33.43 C ATOM 106 CG LYS A 6 -7.896 -16.920 1.008 1.00 60.11 C ATOM 107 CD LYS A 6 -9.119 -16.047 1.236 1.00 71.51 C ATOM 108 CE LYS A 6 -10.304 -16.520 0.407 1.00 30.44 C ATOM 109 NZ LYS A 6 -10.443 -15.742 -0.856 1.00 34.55 N ATOM 0 H LYS A 6 -7.801 -19.482 4.021 1.00 44.11 H new ATOM 0 HA LYS A 6 -5.801 -17.998 2.662 1.00 11.00 H new ATOM 0 HB2 LYS A 6 -7.630 -18.995 1.448 1.00 33.43 H new ATOM 0 HB3 LYS A 6 -8.824 -18.196 2.451 1.00 33.43 H new ATOM 0 HG2 LYS A 6 -6.994 -16.316 1.106 1.00 60.11 H new ATOM 0 HG3 LYS A 6 -7.910 -17.309 -0.010 1.00 60.11 H new ATOM 0 HD2 LYS A 6 -9.385 -16.060 2.293 1.00 71.51 H new ATOM 0 HD3 LYS A 6 -8.883 -15.014 0.979 1.00 71.51 H new ATOM 0 HE2 LYS A 6 -10.183 -17.577 0.171 1.00 30.44 H new ATOM 0 HE3 LYS A 6 -11.218 -16.427 0.994 1.00 30.44 H new ATOM 0 HZ1 LYS A 6 -11.261 -16.094 -1.393 1.00 34.55 H new ATOM 0 HZ2 LYS A 6 -10.584 -14.736 -0.631 1.00 34.55 H new ATOM 0 HZ3 LYS A 6 -9.581 -15.851 -1.428 1.00 34.55 H new ATOM 123 N TRP A 7 -7.983 -16.282 4.464 1.00 3.04 N ATOM 124 CA TRP A 7 -8.214 -14.992 5.103 1.00 34.02 C ATOM 125 C TRP A 7 -7.060 -14.630 6.032 1.00 3.54 C ATOM 126 O TRP A 7 -6.739 -13.456 6.210 1.00 55.42 O ATOM 127 CB TRP A 7 -9.527 -15.017 5.887 1.00 3.04 C ATOM 128 CG TRP A 7 -10.737 -15.169 5.016 1.00 23.43 C ATOM 129 CD1 TRP A 7 -11.680 -16.155 5.088 1.00 20.23 C ATOM 130 CD2 TRP A 7 -11.131 -14.311 3.941 1.00 71.34 C ATOM 131 NE1 TRP A 7 -12.637 -15.961 4.121 1.00 24.13 N ATOM 132 CE2 TRP A 7 -12.324 -14.836 3.405 1.00 14.03 C ATOM 133 CE3 TRP A 7 -10.595 -13.150 3.378 1.00 10.11 C ATOM 134 CZ2 TRP A 7 -12.985 -14.239 2.336 1.00 75.12 C ATOM 135 CZ3 TRP A 7 -11.253 -12.558 2.317 1.00 53.33 C ATOM 136 CH2 TRP A 7 -12.439 -13.103 1.805 1.00 44.24 C ATOM 0 H TRP A 7 -8.699 -16.982 4.656 1.00 3.04 H new ATOM 0 HA TRP A 7 -8.279 -14.234 4.322 1.00 34.02 H new ATOM 0 HB2 TRP A 7 -9.498 -15.838 6.603 1.00 3.04 H new ATOM 0 HB3 TRP A 7 -9.616 -14.095 6.462 1.00 3.04 H new ATOM 0 HD1 TRP A 7 -11.674 -16.967 5.800 1.00 20.23 H new ATOM 0 HE1 TRP A 7 -13.449 -16.558 3.962 1.00 24.13 H new ATOM 0 HE3 TRP A 7 -9.682 -12.723 3.766 1.00 10.11 H new ATOM 0 HZ2 TRP A 7 -13.898 -14.658 1.939 1.00 75.12 H new ATOM 0 HZ3 TRP A 7 -10.847 -11.660 1.875 1.00 53.33 H new ATOM 0 HH2 TRP A 7 -12.931 -12.617 0.976 1.00 44.24 H new ATOM 147 N ALA A 8 -6.438 -15.646 6.622 1.00 74.24 N ATOM 148 CA ALA A 8 -5.319 -15.434 7.530 1.00 33.30 C ATOM 149 C ALA A 8 -4.140 -14.791 6.807 1.00 32.43 C ATOM 150 O ALA A 8 -3.469 -13.914 7.351 1.00 33.31 O ATOM 151 CB ALA A 8 -4.897 -16.751 8.164 1.00 14.44 C ATOM 0 H ALA A 8 -6.691 -16.625 6.487 1.00 74.24 H new ATOM 0 HA ALA A 8 -5.645 -14.753 8.316 1.00 33.30 H new ATOM 0 HB1 ALA A 8 -4.060 -16.578 8.840 1.00 14.44 H new ATOM 0 HB2 ALA A 8 -5.734 -17.171 8.723 1.00 14.44 H new ATOM 0 HB3 ALA A 8 -4.595 -17.450 7.384 1.00 14.44 H new ATOM 157 N SER A 9 -3.893 -15.235 5.579 1.00 65.04 N ATOM 158 CA SER A 9 -2.791 -14.706 4.782 1.00 1.23 C ATOM 159 C SER A 9 -3.066 -13.264 4.365 1.00 73.40 C ATOM 160 O SER A 9 -2.140 -12.486 4.130 1.00 14.43 O ATOM 161 CB SER A 9 -2.567 -15.574 3.544 1.00 44.14 C ATOM 162 OG SER A 9 -1.418 -16.390 3.693 1.00 33.34 O ATOM 0 H SER A 9 -4.440 -15.959 5.114 1.00 65.04 H new ATOM 0 HA SER A 9 -1.890 -14.723 5.395 1.00 1.23 H new ATOM 0 HB2 SER A 9 -3.442 -16.201 3.373 1.00 44.14 H new ATOM 0 HB3 SER A 9 -2.454 -14.938 2.666 1.00 44.14 H new ATOM 0 HG SER A 9 -1.298 -16.936 2.888 1.00 33.34 H new ATOM 168 N LEU A 10 -4.344 -12.915 4.274 1.00 32.24 N ATOM 169 CA LEU A 10 -4.743 -11.567 3.885 1.00 0.03 C ATOM 170 C LEU A 10 -4.169 -10.530 4.846 1.00 60.24 C ATOM 171 O LEU A 10 -3.908 -9.391 4.460 1.00 42.51 O ATOM 172 CB LEU A 10 -6.269 -11.456 3.849 1.00 60.11 C ATOM 173 CG LEU A 10 -6.837 -10.291 3.038 1.00 11.43 C ATOM 174 CD1 LEU A 10 -8.294 -10.547 2.684 1.00 22.32 C ATOM 175 CD2 LEU A 10 -6.697 -8.986 3.809 1.00 42.53 C ATOM 0 H LEU A 10 -5.122 -13.547 4.464 1.00 32.24 H new ATOM 0 HA LEU A 10 -4.347 -11.371 2.889 1.00 0.03 H new ATOM 0 HB2 LEU A 10 -6.672 -12.385 3.445 1.00 60.11 H new ATOM 0 HB3 LEU A 10 -6.632 -11.371 4.873 1.00 60.11 H new ATOM 0 HG LEU A 10 -6.268 -10.207 2.112 1.00 11.43 H new ATOM 0 HD11 LEU A 10 -8.681 -9.707 2.107 1.00 22.32 H new ATOM 0 HD12 LEU A 10 -8.370 -11.459 2.093 1.00 22.32 H new ATOM 0 HD13 LEU A 10 -8.877 -10.658 3.599 1.00 22.32 H new ATOM 0 HD21 LEU A 10 -7.106 -8.168 3.217 1.00 42.53 H new ATOM 0 HD22 LEU A 10 -7.241 -9.060 4.751 1.00 42.53 H new ATOM 0 HD23 LEU A 10 -5.643 -8.795 4.012 1.00 42.53 H new ATOM 187 N TRP A 11 -3.974 -10.934 6.096 1.00 62.33 N ATOM 188 CA TRP A 11 -3.428 -10.040 7.111 1.00 70.34 C ATOM 189 C TRP A 11 -1.933 -9.826 6.901 1.00 40.30 C ATOM 190 O TRP A 11 -1.404 -8.753 7.189 1.00 60.14 O ATOM 191 CB TRP A 11 -3.683 -10.607 8.509 1.00 73.13 C ATOM 192 CG TRP A 11 -5.027 -11.255 8.650 1.00 31.21 C ATOM 193 CD1 TRP A 11 -5.315 -12.402 9.334 1.00 75.12 C ATOM 194 CD2 TRP A 11 -6.263 -10.796 8.093 1.00 52.31 C ATOM 195 NE1 TRP A 11 -6.657 -12.683 9.236 1.00 64.25 N ATOM 196 CE2 TRP A 11 -7.261 -11.713 8.480 1.00 3.45 C ATOM 197 CE3 TRP A 11 -6.626 -9.698 7.307 1.00 30.51 C ATOM 198 CZ2 TRP A 11 -8.593 -11.564 8.106 1.00 75.11 C ATOM 199 CZ3 TRP A 11 -7.949 -9.553 6.937 1.00 62.41 C ATOM 200 CH2 TRP A 11 -8.920 -10.481 7.336 1.00 14.31 C ATOM 0 H TRP A 11 -4.186 -11.874 6.431 1.00 62.33 H new ATOM 0 HA TRP A 11 -3.930 -9.077 7.019 1.00 70.34 H new ATOM 0 HB2 TRP A 11 -2.909 -11.337 8.744 1.00 73.13 H new ATOM 0 HB3 TRP A 11 -3.596 -9.804 9.241 1.00 73.13 H new ATOM 0 HD1 TRP A 11 -4.594 -13.000 9.872 1.00 75.12 H new ATOM 0 HE1 TRP A 11 -7.127 -13.484 9.658 1.00 64.25 H new ATOM 0 HE3 TRP A 11 -5.886 -8.976 6.995 1.00 30.51 H new ATOM 0 HZ2 TRP A 11 -9.343 -12.278 8.413 1.00 75.11 H new ATOM 0 HZ3 TRP A 11 -8.240 -8.709 6.329 1.00 62.41 H new ATOM 0 HH2 TRP A 11 -9.946 -10.339 7.030 1.00 14.31 H new ATOM 211 N ASN A 12 -1.258 -10.853 6.397 1.00 22.43 N ATOM 212 CA ASN A 12 0.178 -10.777 6.149 1.00 60.20 C ATOM 213 C ASN A 12 0.461 -10.178 4.774 1.00 15.54 C ATOM 214 O ASN A 12 1.536 -9.628 4.536 1.00 62.54 O ATOM 215 CB ASN A 12 0.809 -12.167 6.251 1.00 52.31 C ATOM 216 CG ASN A 12 0.803 -12.702 7.670 1.00 14.44 C ATOM 217 OD1 ASN A 12 1.780 -12.556 8.404 1.00 34.42 O ATOM 218 ND2 ASN A 12 -0.303 -13.325 8.063 1.00 44.15 N ATOM 0 H ASN A 12 -1.681 -11.748 6.152 1.00 22.43 H new ATOM 0 HA ASN A 12 0.619 -10.129 6.907 1.00 60.20 H new ATOM 0 HB2 ASN A 12 0.268 -12.857 5.603 1.00 52.31 H new ATOM 0 HB3 ASN A 12 1.835 -12.125 5.886 1.00 52.31 H new ATOM 0 HD21 ASN A 12 -0.366 -13.705 9.007 1.00 44.15 H new ATOM 0 HD22 ASN A 12 -1.089 -13.423 7.420 1.00 44.15 H new ATOM 225 N TRP A 13 -0.511 -10.286 3.877 1.00 71.15 N ATOM 226 CA TRP A 13 -0.367 -9.754 2.526 1.00 51.31 C ATOM 227 C TRP A 13 -0.730 -8.274 2.483 1.00 72.41 C ATOM 228 O TRP A 13 0.077 -7.439 2.074 1.00 3.33 O ATOM 229 CB TRP A 13 -1.247 -10.536 1.550 1.00 31.52 C ATOM 230 CG TRP A 13 -1.318 -9.919 0.187 1.00 14.40 C ATOM 231 CD1 TRP A 13 -0.270 -9.653 -0.647 1.00 51.24 C ATOM 232 CD2 TRP A 13 -2.499 -9.488 -0.498 1.00 13.41 C ATOM 233 NE1 TRP A 13 -0.729 -9.082 -1.810 1.00 73.23 N ATOM 234 CE2 TRP A 13 -2.092 -8.971 -1.744 1.00 73.31 C ATOM 235 CE3 TRP A 13 -3.860 -9.489 -0.181 1.00 73.24 C ATOM 236 CZ2 TRP A 13 -3.000 -8.461 -2.670 1.00 4.12 C ATOM 237 CZ3 TRP A 13 -4.759 -8.983 -1.101 1.00 44.43 C ATOM 238 CH2 TRP A 13 -4.326 -8.476 -2.333 1.00 44.53 C ATOM 0 H TRP A 13 -1.408 -10.737 4.060 1.00 71.15 H new ATOM 0 HA TRP A 13 0.676 -9.862 2.229 1.00 51.31 H new ATOM 0 HB2 TRP A 13 -0.863 -11.552 1.461 1.00 31.52 H new ATOM 0 HB3 TRP A 13 -2.254 -10.610 1.960 1.00 31.52 H new ATOM 0 HD1 TRP A 13 0.766 -9.861 -0.426 1.00 51.24 H new ATOM 0 HE1 TRP A 13 -0.148 -8.788 -2.595 1.00 73.23 H new ATOM 0 HE3 TRP A 13 -4.203 -9.878 0.766 1.00 73.24 H new ATOM 0 HZ2 TRP A 13 -2.669 -8.068 -3.620 1.00 4.12 H new ATOM 0 HZ3 TRP A 13 -5.813 -8.978 -0.866 1.00 44.43 H new ATOM 0 HH2 TRP A 13 -5.054 -8.089 -3.031 1.00 44.53 H new ATOM 249 N PHE A 14 -1.948 -7.956 2.906 1.00 54.32 N ATOM 250 CA PHE A 14 -2.418 -6.575 2.914 1.00 1.20 C ATOM 251 C PHE A 14 -1.516 -5.698 3.779 1.00 61.43 C ATOM 252 O PHE A 14 -1.415 -4.490 3.563 1.00 34.14 O ATOM 253 CB PHE A 14 -3.858 -6.507 3.428 1.00 72.01 C ATOM 254 CG PHE A 14 -4.427 -5.116 3.433 1.00 32.21 C ATOM 255 CD1 PHE A 14 -4.997 -4.583 2.289 1.00 52.32 C ATOM 256 CD2 PHE A 14 -4.392 -4.344 4.583 1.00 32.03 C ATOM 257 CE1 PHE A 14 -5.522 -3.303 2.291 1.00 34.52 C ATOM 258 CE2 PHE A 14 -4.915 -3.066 4.591 1.00 53.22 C ATOM 259 CZ PHE A 14 -5.481 -2.544 3.444 1.00 63.04 C ATOM 0 H PHE A 14 -2.628 -8.635 3.248 1.00 54.32 H new ATOM 0 HA PHE A 14 -2.386 -6.201 1.891 1.00 1.20 H new ATOM 0 HB2 PHE A 14 -4.487 -7.146 2.809 1.00 72.01 H new ATOM 0 HB3 PHE A 14 -3.894 -6.909 4.440 1.00 72.01 H new ATOM 0 HD1 PHE A 14 -5.032 -5.173 1.385 1.00 52.32 H new ATOM 0 HD2 PHE A 14 -3.951 -4.746 5.483 1.00 32.03 H new ATOM 0 HE1 PHE A 14 -5.963 -2.898 1.392 1.00 34.52 H new ATOM 0 HE2 PHE A 14 -4.882 -2.475 5.494 1.00 53.22 H new ATOM 0 HZ PHE A 14 -5.890 -1.545 3.449 1.00 63.04 H new ATOM 269 N ASP A 15 -0.863 -6.316 4.757 1.00 55.11 N ATOM 270 CA ASP A 15 0.030 -5.594 5.655 1.00 45.51 C ATOM 271 C ASP A 15 1.081 -4.817 4.867 1.00 61.35 C ATOM 272 O ASP A 15 1.585 -3.792 5.327 1.00 54.05 O ATOM 273 CB ASP A 15 0.713 -6.565 6.619 1.00 11.03 C ATOM 274 CG ASP A 15 0.294 -6.341 8.058 1.00 3.44 C ATOM 275 OD1 ASP A 15 -0.873 -5.957 8.285 1.00 45.23 O ATOM 276 OD2 ASP A 15 1.134 -6.550 8.959 1.00 33.42 O ATOM 0 H ASP A 15 -0.935 -7.315 4.948 1.00 55.11 H new ATOM 0 HA ASP A 15 -0.567 -4.885 6.228 1.00 45.51 H new ATOM 0 HB2 ASP A 15 0.475 -7.588 6.329 1.00 11.03 H new ATOM 0 HB3 ASP A 15 1.794 -6.454 6.537 1.00 11.03 H new ATOM 281 N ILE A 16 1.409 -5.315 3.678 1.00 54.20 N ATOM 282 CA ILE A 16 2.399 -4.667 2.826 1.00 20.34 C ATOM 283 C ILE A 16 1.762 -3.576 1.973 1.00 74.54 C ATOM 284 O ILE A 16 2.424 -2.620 1.571 1.00 52.42 O ATOM 285 CB ILE A 16 3.098 -5.683 1.904 1.00 34.31 C ATOM 286 CG1 ILE A 16 3.579 -6.891 2.711 1.00 61.41 C ATOM 287 CG2 ILE A 16 4.262 -5.026 1.179 1.00 25.41 C ATOM 288 CD1 ILE A 16 4.221 -7.966 1.863 1.00 20.52 C ATOM 0 H ILE A 16 1.004 -6.164 3.284 1.00 54.20 H new ATOM 0 HA ILE A 16 3.140 -4.219 3.488 1.00 20.34 H new ATOM 0 HB ILE A 16 2.381 -6.030 1.160 1.00 34.31 H new ATOM 0 HG12 ILE A 16 4.295 -6.555 3.461 1.00 61.41 H new ATOM 0 HG13 ILE A 16 2.733 -7.320 3.248 1.00 61.41 H new ATOM 0 HG21 ILE A 16 4.746 -5.757 0.531 1.00 25.41 H new ATOM 0 HG22 ILE A 16 3.894 -4.195 0.577 1.00 25.41 H new ATOM 0 HG23 ILE A 16 4.982 -4.654 1.908 1.00 25.41 H new ATOM 0 HD11 ILE A 16 4.538 -8.791 2.500 1.00 20.52 H new ATOM 0 HD12 ILE A 16 3.501 -8.329 1.130 1.00 20.52 H new ATOM 0 HD13 ILE A 16 5.088 -7.553 1.347 1.00 20.52 H new ATOM 300 N THR A 17 0.469 -3.727 1.699 1.00 50.12 N ATOM 301 CA THR A 17 -0.259 -2.754 0.894 1.00 32.30 C ATOM 302 C THR A 17 -0.770 -1.602 1.751 1.00 1.31 C ATOM 303 O THR A 17 -1.119 -0.540 1.236 1.00 20.33 O ATOM 304 CB THR A 17 -1.451 -3.407 0.168 1.00 53.31 C ATOM 305 OG1 THR A 17 -2.498 -3.690 1.104 1.00 40.35 O ATOM 306 CG2 THR A 17 -1.026 -4.691 -0.527 1.00 45.14 C ATOM 0 H THR A 17 -0.094 -4.513 2.023 1.00 50.12 H new ATOM 0 HA THR A 17 0.442 -2.368 0.154 1.00 32.30 H new ATOM 0 HB THR A 17 -1.815 -2.709 -0.586 1.00 53.31 H new ATOM 0 HG1 THR A 17 -2.107 -3.954 1.963 1.00 40.35 H new ATOM 0 HG21 THR A 17 -1.885 -5.133 -1.032 1.00 45.14 H new ATOM 0 HG22 THR A 17 -0.249 -4.469 -1.259 1.00 45.14 H new ATOM 0 HG23 THR A 17 -0.638 -5.393 0.211 1.00 45.14 H new ATOM 314 N ASN A 18 -0.809 -1.818 3.062 1.00 51.03 N ATOM 315 CA ASN A 18 -1.277 -0.796 3.991 1.00 40.24 C ATOM 316 C ASN A 18 -0.550 0.526 3.757 1.00 61.00 C ATOM 317 O ASN A 18 -1.178 1.558 3.521 1.00 13.01 O ATOM 318 CB ASN A 18 -1.068 -1.256 5.435 1.00 14.41 C ATOM 319 CG ASN A 18 -1.993 -0.548 6.406 1.00 15.11 C ATOM 320 OD1 ASN A 18 -3.134 -0.225 6.072 1.00 22.25 O ATOM 321 ND2 ASN A 18 -1.505 -0.303 7.616 1.00 32.13 N ATOM 0 H ASN A 18 -0.522 -2.691 3.505 1.00 51.03 H new ATOM 0 HA ASN A 18 -2.342 -0.641 3.816 1.00 40.24 H new ATOM 0 HB2 ASN A 18 -1.233 -2.332 5.498 1.00 14.41 H new ATOM 0 HB3 ASN A 18 -0.033 -1.075 5.725 1.00 14.41 H new ATOM 0 HD21 ASN A 18 -2.081 0.170 8.312 1.00 32.13 H new ATOM 0 HD22 ASN A 18 -0.554 -0.588 7.850 1.00 32.13 H new ATOM 328 N TRP A 19 0.775 0.486 3.822 1.00 22.52 N ATOM 329 CA TRP A 19 1.588 1.679 3.617 1.00 73.10 C ATOM 330 C TRP A 19 1.801 1.943 2.131 1.00 72.31 C ATOM 331 O TRP A 19 1.968 3.089 1.711 1.00 23.44 O ATOM 332 CB TRP A 19 2.938 1.529 4.320 1.00 55.31 C ATOM 333 CG TRP A 19 3.908 0.671 3.567 1.00 24.52 C ATOM 334 CD1 TRP A 19 3.741 -0.637 3.212 1.00 51.21 C ATOM 335 CD2 TRP A 19 5.196 1.060 3.078 1.00 1.03 C ATOM 336 NE1 TRP A 19 4.848 -1.085 2.531 1.00 11.35 N ATOM 337 CE2 TRP A 19 5.754 -0.063 2.435 1.00 31.22 C ATOM 338 CE3 TRP A 19 5.932 2.247 3.119 1.00 43.12 C ATOM 339 CZ2 TRP A 19 7.013 -0.030 1.841 1.00 34.12 C ATOM 340 CZ3 TRP A 19 7.181 2.278 2.528 1.00 20.34 C ATOM 341 CH2 TRP A 19 7.711 1.145 1.896 1.00 3.20 C ATOM 0 H TRP A 19 1.310 -0.360 4.015 1.00 22.52 H new ATOM 0 HA TRP A 19 1.056 2.529 4.045 1.00 73.10 H new ATOM 0 HB2 TRP A 19 3.375 2.517 4.466 1.00 55.31 H new ATOM 0 HB3 TRP A 19 2.778 1.102 5.310 1.00 55.31 H new ATOM 0 HD1 TRP A 19 2.867 -1.232 3.434 1.00 51.21 H new ATOM 0 HE1 TRP A 19 4.974 -2.026 2.158 1.00 11.35 H new ATOM 0 HE3 TRP A 19 5.532 3.125 3.604 1.00 43.12 H new ATOM 0 HZ2 TRP A 19 7.424 -0.902 1.354 1.00 34.12 H new ATOM 0 HZ3 TRP A 19 7.758 3.191 2.554 1.00 20.34 H new ATOM 0 HH2 TRP A 19 8.690 1.201 1.443 1.00 3.20 H new ATOM 352 N LEU A 20 1.794 0.877 1.338 1.00 40.11 N ATOM 353 CA LEU A 20 1.987 0.994 -0.103 1.00 64.33 C ATOM 354 C LEU A 20 0.956 1.938 -0.715 1.00 63.43 C ATOM 355 O LEU A 20 1.189 2.524 -1.773 1.00 70.31 O ATOM 356 CB LEU A 20 1.891 -0.383 -0.764 1.00 10.43 C ATOM 357 CG LEU A 20 2.456 -0.488 -2.180 1.00 45.23 C ATOM 358 CD1 LEU A 20 3.959 -0.249 -2.175 1.00 14.41 C ATOM 359 CD2 LEU A 20 2.134 -1.847 -2.784 1.00 74.31 C ATOM 0 H LEU A 20 1.657 -0.078 1.669 1.00 40.11 H new ATOM 0 HA LEU A 20 2.980 1.406 -0.280 1.00 64.33 H new ATOM 0 HB2 LEU A 20 2.410 -1.104 -0.133 1.00 10.43 H new ATOM 0 HB3 LEU A 20 0.842 -0.679 -0.790 1.00 10.43 H new ATOM 0 HG LEU A 20 1.988 0.281 -2.794 1.00 45.23 H new ATOM 0 HD11 LEU A 20 4.343 -0.328 -3.192 1.00 14.41 H new ATOM 0 HD12 LEU A 20 4.168 0.747 -1.784 1.00 14.41 H new ATOM 0 HD13 LEU A 20 4.444 -0.995 -1.545 1.00 14.41 H new ATOM 0 HD21 LEU A 20 2.544 -1.903 -3.792 1.00 74.31 H new ATOM 0 HD22 LEU A 20 2.574 -2.632 -2.169 1.00 74.31 H new ATOM 0 HD23 LEU A 20 1.053 -1.980 -2.824 1.00 74.31 H new ATOM 371 N TRP A 21 -0.179 2.082 -0.043 1.00 71.41 N ATOM 372 CA TRP A 21 -1.245 2.956 -0.520 1.00 3.21 C ATOM 373 C TRP A 21 -0.756 4.395 -0.637 1.00 63.22 C ATOM 374 O TRP A 21 -1.095 5.100 -1.588 1.00 42.41 O ATOM 375 CB TRP A 21 -2.448 2.888 0.421 1.00 13.43 C ATOM 376 CG TRP A 21 -3.622 3.689 -0.057 1.00 3.20 C ATOM 377 CD1 TRP A 21 -4.742 3.211 -0.676 1.00 41.20 C ATOM 378 CD2 TRP A 21 -3.790 5.107 0.044 1.00 42.11 C ATOM 379 NE1 TRP A 21 -5.596 4.247 -0.966 1.00 11.42 N ATOM 380 CE2 TRP A 21 -5.036 5.420 -0.534 1.00 45.41 C ATOM 381 CE3 TRP A 21 -3.011 6.142 0.567 1.00 11.43 C ATOM 382 CZ2 TRP A 21 -5.517 6.726 -0.603 1.00 24.35 C ATOM 383 CZ3 TRP A 21 -3.489 7.437 0.499 1.00 30.40 C ATOM 384 CH2 TRP A 21 -4.733 7.719 -0.082 1.00 2.12 C ATOM 0 H TRP A 21 -0.386 1.605 0.834 1.00 71.41 H new ATOM 0 HA TRP A 21 -1.548 2.613 -1.509 1.00 3.21 H new ATOM 0 HB2 TRP A 21 -2.751 1.847 0.538 1.00 13.43 H new ATOM 0 HB3 TRP A 21 -2.150 3.246 1.407 1.00 13.43 H new ATOM 0 HD1 TRP A 21 -4.928 2.172 -0.904 1.00 41.20 H new ATOM 0 HE1 TRP A 21 -6.501 4.157 -1.428 1.00 11.42 H new ATOM 0 HE3 TRP A 21 -2.051 5.934 1.017 1.00 11.43 H new ATOM 0 HZ2 TRP A 21 -6.474 6.947 -1.052 1.00 24.35 H new ATOM 0 HZ3 TRP A 21 -2.894 8.245 0.900 1.00 30.40 H new ATOM 0 HH2 TRP A 21 -5.080 8.741 -0.119 1.00 2.12 H new ATOM 395 N TYR A 22 0.043 4.825 0.333 1.00 52.03 N ATOM 396 CA TYR A 22 0.577 6.182 0.338 1.00 15.04 C ATOM 397 C TYR A 22 1.582 6.376 -0.792 1.00 55.45 C ATOM 398 O TYR A 22 1.627 7.434 -1.422 1.00 41.11 O ATOM 399 CB TYR A 22 1.241 6.485 1.683 1.00 12.22 C ATOM 400 CG TYR A 22 0.790 7.790 2.299 1.00 11.25 C ATOM 401 CD1 TYR A 22 0.601 8.923 1.517 1.00 71.42 C ATOM 402 CD2 TYR A 22 0.553 7.891 3.665 1.00 40.12 C ATOM 403 CE1 TYR A 22 0.190 10.117 2.076 1.00 51.43 C ATOM 404 CE2 TYR A 22 0.140 9.081 4.233 1.00 61.11 C ATOM 405 CZ TYR A 22 -0.040 10.192 3.434 1.00 21.52 C ATOM 406 OH TYR A 22 -0.449 11.379 3.996 1.00 75.24 O ATOM 0 H TYR A 22 0.335 4.254 1.126 1.00 52.03 H new ATOM 0 HA TYR A 22 -0.252 6.873 0.185 1.00 15.04 H new ATOM 0 HB2 TYR A 22 1.026 5.672 2.376 1.00 12.22 H new ATOM 0 HB3 TYR A 22 2.322 6.511 1.548 1.00 12.22 H new ATOM 0 HD1 TYR A 22 0.779 8.869 0.453 1.00 71.42 H new ATOM 0 HD2 TYR A 22 0.694 7.024 4.293 1.00 40.12 H new ATOM 0 HE1 TYR A 22 0.049 10.988 1.453 1.00 51.43 H new ATOM 0 HE2 TYR A 22 -0.041 9.141 5.296 1.00 61.11 H new ATOM 0 HH TYR A 22 -0.567 11.260 4.962 1.00 75.24 H new ATOM 416 N ILE A 23 2.384 5.348 -1.046 1.00 3.44 N ATOM 417 CA ILE A 23 3.387 5.405 -2.102 1.00 32.23 C ATOM 418 C ILE A 23 2.770 5.855 -3.422 1.00 1.23 C ATOM 419 O ILE A 23 3.249 6.798 -4.054 1.00 35.10 O ATOM 420 CB ILE A 23 4.067 4.039 -2.305 1.00 65.11 C ATOM 421 CG1 ILE A 23 5.149 3.820 -1.246 1.00 31.22 C ATOM 422 CG2 ILE A 23 4.662 3.946 -3.703 1.00 70.23 C ATOM 423 CD1 ILE A 23 4.601 3.689 0.159 1.00 44.24 C ATOM 0 H ILE A 23 2.359 4.466 -0.535 1.00 3.44 H new ATOM 0 HA ILE A 23 4.136 6.132 -1.788 1.00 32.23 H new ATOM 0 HB ILE A 23 3.315 3.257 -2.197 1.00 65.11 H new ATOM 0 HG12 ILE A 23 5.712 2.920 -1.493 1.00 31.22 H new ATOM 0 HG13 ILE A 23 5.851 4.653 -1.277 1.00 31.22 H new ATOM 0 HG21 ILE A 23 5.139 2.975 -3.831 1.00 70.23 H new ATOM 0 HG22 ILE A 23 3.871 4.062 -4.444 1.00 70.23 H new ATOM 0 HG23 ILE A 23 5.403 4.735 -3.836 1.00 70.23 H new ATOM 0 HD11 ILE A 23 5.424 3.536 0.858 1.00 44.24 H new ATOM 0 HD12 ILE A 23 4.063 4.599 0.426 1.00 44.24 H new ATOM 0 HD13 ILE A 23 3.921 2.838 0.207 1.00 44.24 H new ATOM 435 N LYS A 24 1.704 5.177 -3.832 1.00 64.13 N ATOM 436 CA LYS A 24 1.019 5.507 -5.076 1.00 15.22 C ATOM 437 C LYS A 24 0.641 6.985 -5.113 1.00 1.14 C ATOM 438 O LYS A 24 0.606 7.601 -6.179 1.00 32.13 O ATOM 439 CB LYS A 24 -0.235 4.645 -5.235 1.00 53.55 C ATOM 440 CG LYS A 24 -0.023 3.416 -6.103 1.00 13.33 C ATOM 441 CD LYS A 24 0.833 2.378 -5.397 1.00 25.34 C ATOM 442 CE LYS A 24 -0.017 1.273 -4.791 1.00 60.30 C ATOM 443 NZ LYS A 24 -0.705 0.465 -5.836 1.00 54.43 N ATOM 0 H LYS A 24 1.295 4.395 -3.321 1.00 64.13 H new ATOM 0 HA LYS A 24 1.700 5.303 -5.902 1.00 15.22 H new ATOM 0 HB2 LYS A 24 -0.576 4.329 -4.249 1.00 53.55 H new ATOM 0 HB3 LYS A 24 -1.030 5.252 -5.667 1.00 53.55 H new ATOM 0 HG2 LYS A 24 -0.988 2.980 -6.360 1.00 13.33 H new ATOM 0 HG3 LYS A 24 0.454 3.708 -7.039 1.00 13.33 H new ATOM 0 HD2 LYS A 24 1.541 1.947 -6.105 1.00 25.34 H new ATOM 0 HD3 LYS A 24 1.418 2.859 -4.613 1.00 25.34 H new ATOM 0 HE2 LYS A 24 0.613 0.622 -4.185 1.00 60.30 H new ATOM 0 HE3 LYS A 24 -0.759 1.711 -4.123 1.00 60.30 H new ATOM 0 HZ1 LYS A 24 -0.896 -0.489 -5.468 1.00 54.43 H new ATOM 0 HZ2 LYS A 24 -1.602 0.923 -6.094 1.00 54.43 H new ATOM 0 HZ3 LYS A 24 -0.097 0.396 -6.677 1.00 54.43 H new ATOM 457 N LEU A 25 0.362 7.548 -3.943 1.00 14.43 N ATOM 458 CA LEU A 25 -0.012 8.955 -3.841 1.00 42.03 C ATOM 459 C LEU A 25 1.215 9.853 -3.948 1.00 44.43 C ATOM 460 O LEU A 25 1.129 10.987 -4.423 1.00 24.22 O ATOM 461 CB LEU A 25 -0.736 9.216 -2.519 1.00 11.32 C ATOM 462 CG LEU A 25 -2.260 9.111 -2.556 1.00 54.42 C ATOM 463 CD1 LEU A 25 -2.852 10.226 -3.406 1.00 64.34 C ATOM 464 CD2 LEU A 25 -2.689 7.750 -3.084 1.00 10.44 C ATOM 0 H LEU A 25 0.387 7.053 -3.052 1.00 14.43 H new ATOM 0 HA LEU A 25 -0.683 9.188 -4.668 1.00 42.03 H new ATOM 0 HB2 LEU A 25 -0.361 8.511 -1.777 1.00 11.32 H new ATOM 0 HB3 LEU A 25 -0.469 10.214 -2.173 1.00 11.32 H new ATOM 0 HG LEU A 25 -2.637 9.218 -1.539 1.00 54.42 H new ATOM 0 HD11 LEU A 25 -3.938 10.135 -3.421 1.00 64.34 H new ATOM 0 HD12 LEU A 25 -2.575 11.192 -2.984 1.00 64.34 H new ATOM 0 HD13 LEU A 25 -2.468 10.151 -4.423 1.00 64.34 H new ATOM 0 HD21 LEU A 25 -3.777 7.694 -3.103 1.00 10.44 H new ATOM 0 HD22 LEU A 25 -2.301 7.612 -4.093 1.00 10.44 H new ATOM 0 HD23 LEU A 25 -2.297 6.968 -2.434 1.00 10.44 H new ATOM 476 N PHE A 26 2.359 9.339 -3.507 1.00 13.22 N ATOM 477 CA PHE A 26 3.606 10.095 -3.555 1.00 14.24 C ATOM 478 C PHE A 26 4.094 10.248 -4.992 1.00 52.54 C ATOM 479 O PHE A 26 4.705 11.257 -5.346 1.00 63.02 O ATOM 480 CB PHE A 26 4.678 9.404 -2.711 1.00 64.54 C ATOM 481 CG PHE A 26 6.051 9.984 -2.894 1.00 31.22 C ATOM 482 CD1 PHE A 26 6.243 11.356 -2.895 1.00 0.12 C ATOM 483 CD2 PHE A 26 7.150 9.158 -3.064 1.00 61.22 C ATOM 484 CE1 PHE A 26 7.506 11.893 -3.064 1.00 54.11 C ATOM 485 CE2 PHE A 26 8.416 9.688 -3.233 1.00 54.45 C ATOM 486 CZ PHE A 26 8.593 11.058 -3.232 1.00 33.04 C ATOM 0 H PHE A 26 2.448 8.403 -3.113 1.00 13.22 H new ATOM 0 HA PHE A 26 3.416 11.088 -3.147 1.00 14.24 H new ATOM 0 HB2 PHE A 26 4.401 9.472 -1.659 1.00 64.54 H new ATOM 0 HB3 PHE A 26 4.703 8.345 -2.966 1.00 64.54 H new ATOM 0 HD1 PHE A 26 5.397 12.014 -2.762 1.00 0.12 H new ATOM 0 HD2 PHE A 26 7.016 8.086 -3.065 1.00 61.22 H new ATOM 0 HE1 PHE A 26 7.642 12.964 -3.065 1.00 54.11 H new ATOM 0 HE2 PHE A 26 9.264 9.033 -3.365 1.00 54.45 H new ATOM 0 HZ PHE A 26 9.580 11.476 -3.362 1.00 33.04 H new ATOM 496 N ILE A 27 3.819 9.242 -5.815 1.00 10.13 N ATOM 497 CA ILE A 27 4.230 9.265 -7.213 1.00 73.40 C ATOM 498 C ILE A 27 3.556 10.408 -7.965 1.00 11.45 C ATOM 499 O ILE A 27 4.124 10.967 -8.903 1.00 22.24 O ATOM 500 CB ILE A 27 3.899 7.936 -7.918 1.00 61.23 C ATOM 501 CG1 ILE A 27 4.520 6.762 -7.159 1.00 41.24 C ATOM 502 CG2 ILE A 27 4.393 7.963 -9.357 1.00 53.41 C ATOM 503 CD1 ILE A 27 4.068 5.409 -7.664 1.00 13.25 C ATOM 0 H ILE A 27 3.313 8.401 -5.538 1.00 10.13 H new ATOM 0 HA ILE A 27 5.310 9.414 -7.223 1.00 73.40 H new ATOM 0 HB ILE A 27 2.817 7.807 -7.927 1.00 61.23 H new ATOM 0 HG12 ILE A 27 5.606 6.825 -7.234 1.00 41.24 H new ATOM 0 HG13 ILE A 27 4.268 6.849 -6.102 1.00 41.24 H new ATOM 0 HG21 ILE A 27 4.152 7.017 -9.842 1.00 53.41 H new ATOM 0 HG22 ILE A 27 3.909 8.779 -9.893 1.00 53.41 H new ATOM 0 HG23 ILE A 27 5.473 8.112 -9.368 1.00 53.41 H new ATOM 0 HD11 ILE A 27 4.548 4.624 -7.080 1.00 13.25 H new ATOM 0 HD12 ILE A 27 2.986 5.326 -7.563 1.00 13.25 H new ATOM 0 HD13 ILE A 27 4.344 5.301 -8.713 1.00 13.25 H new ATOM 515 N MET A 28 2.343 10.751 -7.546 1.00 13.35 N ATOM 516 CA MET A 28 1.593 11.831 -8.177 1.00 63.42 C ATOM 517 C MET A 28 1.964 13.179 -7.569 1.00 62.54 C ATOM 518 O MET A 28 2.351 14.106 -8.281 1.00 53.11 O ATOM 519 CB MET A 28 0.090 11.589 -8.032 1.00 61.33 C ATOM 520 CG MET A 28 -0.366 10.248 -8.585 1.00 14.33 C ATOM 521 SD MET A 28 -2.118 10.233 -9.012 1.00 32.55 S ATOM 522 CE MET A 28 -2.860 10.065 -7.389 1.00 72.25 C ATOM 0 H MET A 28 1.858 10.297 -6.772 1.00 13.35 H new ATOM 0 HA MET A 28 1.851 11.848 -9.236 1.00 63.42 H new ATOM 0 HB2 MET A 28 -0.179 11.648 -6.977 1.00 61.33 H new ATOM 0 HB3 MET A 28 -0.449 12.386 -8.544 1.00 61.33 H new ATOM 0 HG2 MET A 28 0.222 10.005 -9.470 1.00 14.33 H new ATOM 0 HG3 MET A 28 -0.169 9.469 -7.848 1.00 14.33 H new ATOM 0 HE1 MET A 28 -3.945 10.041 -7.486 1.00 72.25 H new ATOM 0 HE2 MET A 28 -2.516 9.140 -6.926 1.00 72.25 H new ATOM 0 HE3 MET A 28 -2.570 10.912 -6.767 1.00 72.25 H new ATOM 532 N ILE A 29 1.844 13.281 -6.250 1.00 21.44 N ATOM 533 CA ILE A 29 2.168 14.516 -5.547 1.00 4.14 C ATOM 534 C ILE A 29 3.559 15.014 -5.924 1.00 1.43 C ATOM 535 O ILE A 29 3.756 16.201 -6.186 1.00 74.31 O ATOM 536 CB ILE A 29 2.098 14.329 -4.020 1.00 3.41 C ATOM 537 CG1 ILE A 29 0.700 13.869 -3.604 1.00 64.43 C ATOM 538 CG2 ILE A 29 2.467 15.624 -3.310 1.00 42.54 C ATOM 539 CD1 ILE A 29 0.660 13.216 -2.240 1.00 42.41 C ATOM 0 H ILE A 29 1.525 12.523 -5.646 1.00 21.44 H new ATOM 0 HA ILE A 29 1.426 15.255 -5.849 1.00 4.14 H new ATOM 0 HB ILE A 29 2.815 13.561 -3.730 1.00 3.41 H new ATOM 0 HG12 ILE A 29 0.028 14.727 -3.607 1.00 64.43 H new ATOM 0 HG13 ILE A 29 0.322 13.166 -4.346 1.00 64.43 H new ATOM 0 HG21 ILE A 29 2.413 15.476 -2.231 1.00 42.54 H new ATOM 0 HG22 ILE A 29 3.481 15.914 -3.586 1.00 42.54 H new ATOM 0 HG23 ILE A 29 1.772 16.411 -3.603 1.00 42.54 H new ATOM 0 HD11 ILE A 29 -0.362 12.915 -2.011 1.00 42.41 H new ATOM 0 HD12 ILE A 29 1.306 12.338 -2.238 1.00 42.41 H new ATOM 0 HD13 ILE A 29 1.007 13.924 -1.487 1.00 42.41 H new ATOM 551 N VAL A 30 4.523 14.099 -5.951 1.00 21.12 N ATOM 552 CA VAL A 30 5.897 14.445 -6.299 1.00 35.34 C ATOM 553 C VAL A 30 5.962 15.138 -7.655 1.00 21.11 C ATOM 554 O VAL A 30 6.870 15.924 -7.918 1.00 21.32 O ATOM 555 CB VAL A 30 6.799 13.197 -6.328 1.00 32.20 C ATOM 556 CG1 VAL A 30 6.403 12.278 -7.474 1.00 10.31 C ATOM 557 CG2 VAL A 30 8.261 13.600 -6.437 1.00 65.50 C ATOM 0 H VAL A 30 4.378 13.112 -5.736 1.00 21.12 H new ATOM 0 HA VAL A 30 6.257 15.127 -5.529 1.00 35.34 H new ATOM 0 HB VAL A 30 6.665 12.651 -5.394 1.00 32.20 H new ATOM 0 HG11 VAL A 30 7.051 11.402 -7.478 1.00 10.31 H new ATOM 0 HG12 VAL A 30 5.367 11.963 -7.346 1.00 10.31 H new ATOM 0 HG13 VAL A 30 6.506 12.810 -8.420 1.00 10.31 H new ATOM 0 HG21 VAL A 30 8.884 12.706 -6.456 1.00 65.50 H new ATOM 0 HG22 VAL A 30 8.414 14.169 -7.354 1.00 65.50 H new ATOM 0 HG23 VAL A 30 8.534 14.214 -5.579 1.00 65.50 H new ATOM 567 N GLY A 31 4.991 14.840 -8.513 1.00 41.21 N ATOM 568 CA GLY A 31 4.956 15.443 -9.832 1.00 30.22 C ATOM 569 C GLY A 31 4.353 16.834 -9.818 1.00 43.10 C ATOM 570 O GLY A 31 4.560 17.619 -10.745 1.00 20.34 O ATOM 0 H GLY A 31 4.228 14.192 -8.318 1.00 41.21 H new ATOM 0 HA2 GLY A 31 5.969 15.493 -10.232 1.00 30.22 H new ATOM 0 HA3 GLY A 31 4.379 14.807 -10.504 1.00 30.22 H new ATOM 574 N LYS A 32 3.603 17.141 -8.766 1.00 31.03 N ATOM 575 CA LYS A 32 2.967 18.446 -8.634 1.00 52.13 C ATOM 576 C LYS A 32 3.984 19.510 -8.232 1.00 44.12 C ATOM 577 O LYS A 32 3.808 20.694 -8.520 1.00 54.02 O ATOM 578 CB LYS A 32 1.842 18.386 -7.599 1.00 53.22 C ATOM 579 CG LYS A 32 0.817 17.300 -7.877 1.00 74.04 C ATOM 580 CD LYS A 32 -0.518 17.611 -7.220 1.00 23.23 C ATOM 581 CE LYS A 32 -1.317 16.344 -6.956 1.00 1.03 C ATOM 582 NZ LYS A 32 -1.581 15.583 -8.209 1.00 71.50 N ATOM 0 H LYS A 32 3.420 16.503 -7.991 1.00 31.03 H new ATOM 0 HA LYS A 32 2.548 18.717 -9.603 1.00 52.13 H new ATOM 0 HB2 LYS A 32 2.276 18.221 -6.613 1.00 53.22 H new ATOM 0 HB3 LYS A 32 1.337 19.351 -7.568 1.00 53.22 H new ATOM 0 HG2 LYS A 32 0.678 17.196 -8.953 1.00 74.04 H new ATOM 0 HG3 LYS A 32 1.190 16.344 -7.510 1.00 74.04 H new ATOM 0 HD2 LYS A 32 -0.349 18.138 -6.281 1.00 23.23 H new ATOM 0 HD3 LYS A 32 -1.094 18.279 -7.861 1.00 23.23 H new ATOM 0 HE2 LYS A 32 -0.773 15.711 -6.255 1.00 1.03 H new ATOM 0 HE3 LYS A 32 -2.264 16.604 -6.483 1.00 1.03 H new ATOM 0 HZ1 LYS A 32 -2.239 14.803 -8.009 1.00 71.50 H new ATOM 0 HZ2 LYS A 32 -2.001 16.217 -8.918 1.00 71.50 H new ATOM 0 HZ3 LYS A 32 -0.688 15.197 -8.575 1.00 71.50 H new ATOM 596 N LYS A 33 5.051 19.080 -7.567 1.00 65.11 N ATOM 597 CA LYS A 33 6.099 19.993 -7.128 1.00 4.42 C ATOM 598 C LYS A 33 7.464 19.543 -7.641 1.00 12.03 C ATOM 599 O LYS A 33 8.266 18.985 -6.893 1.00 63.12 O ATOM 600 CB LYS A 33 6.121 20.082 -5.601 1.00 12.41 C ATOM 601 CG LYS A 33 5.188 21.142 -5.040 1.00 32.21 C ATOM 602 CD LYS A 33 4.655 20.748 -3.672 1.00 41.12 C ATOM 603 CE LYS A 33 3.430 21.567 -3.294 1.00 74.41 C ATOM 604 NZ LYS A 33 2.990 21.293 -1.898 1.00 55.34 N ATOM 0 H LYS A 33 5.213 18.104 -7.320 1.00 65.11 H new ATOM 0 HA LYS A 33 5.882 20.979 -7.540 1.00 4.42 H new ATOM 0 HB2 LYS A 33 5.848 19.112 -5.185 1.00 12.41 H new ATOM 0 HB3 LYS A 33 7.138 20.295 -5.272 1.00 12.41 H new ATOM 0 HG2 LYS A 33 5.718 22.092 -4.965 1.00 32.21 H new ATOM 0 HG3 LYS A 33 4.355 21.295 -5.726 1.00 32.21 H new ATOM 0 HD2 LYS A 33 4.400 19.688 -3.671 1.00 41.12 H new ATOM 0 HD3 LYS A 33 5.434 20.889 -2.922 1.00 41.12 H new ATOM 0 HE2 LYS A 33 3.655 22.628 -3.402 1.00 74.41 H new ATOM 0 HE3 LYS A 33 2.616 21.342 -3.983 1.00 74.41 H new ATOM 0 HZ1 LYS A 33 2.153 21.870 -1.678 1.00 55.34 H new ATOM 0 HZ2 LYS A 33 2.751 20.285 -1.801 1.00 55.34 H new ATOM 0 HZ3 LYS A 33 3.758 21.532 -1.239 1.00 55.34 H new ATOM 618 N LYS A 34 7.721 19.791 -8.920 1.00 53.11 N ATOM 619 CA LYS A 34 8.989 19.415 -9.533 1.00 64.20 C ATOM 620 C LYS A 34 9.916 20.620 -9.651 1.00 62.04 C ATOM 621 O LYS A 34 9.570 21.726 -9.234 1.00 21.50 O ATOM 622 CB LYS A 34 8.749 18.804 -10.916 1.00 62.00 C ATOM 623 CG LYS A 34 7.986 17.492 -10.879 1.00 13.53 C ATOM 624 CD LYS A 34 8.886 16.334 -10.482 1.00 72.13 C ATOM 625 CE LYS A 34 8.543 15.071 -11.257 1.00 52.11 C ATOM 626 NZ LYS A 34 9.755 14.426 -11.832 1.00 3.11 N ATOM 0 H LYS A 34 7.067 20.251 -9.553 1.00 53.11 H new ATOM 0 HA LYS A 34 9.467 18.674 -8.893 1.00 64.20 H new ATOM 0 HB2 LYS A 34 8.198 19.518 -11.528 1.00 62.00 H new ATOM 0 HB3 LYS A 34 9.710 18.642 -11.404 1.00 62.00 H new ATOM 0 HG2 LYS A 34 7.160 17.571 -10.172 1.00 13.53 H new ATOM 0 HG3 LYS A 34 7.550 17.296 -11.859 1.00 13.53 H new ATOM 0 HD2 LYS A 34 9.927 16.602 -10.663 1.00 72.13 H new ATOM 0 HD3 LYS A 34 8.787 16.145 -9.413 1.00 72.13 H new ATOM 0 HE2 LYS A 34 8.035 14.367 -10.598 1.00 52.11 H new ATOM 0 HE3 LYS A 34 7.847 15.315 -12.059 1.00 52.11 H new ATOM 0 HZ1 LYS A 34 9.478 13.569 -12.352 1.00 3.11 H new ATOM 0 HZ2 LYS A 34 10.226 15.088 -12.481 1.00 3.11 H new ATOM 0 HZ3 LYS A 34 10.409 14.169 -11.065 1.00 3.11 H new ATOM 640 N LYS A 35 11.094 20.401 -10.225 1.00 61.54 N ATOM 641 CA LYS A 35 12.070 21.470 -10.402 1.00 24.43 C ATOM 642 C LYS A 35 12.231 21.822 -11.877 1.00 71.00 C ATOM 643 O LYS A 35 11.746 21.106 -12.753 1.00 54.32 O ATOM 644 CB LYS A 35 13.422 21.055 -9.816 1.00 3.33 C ATOM 645 CG LYS A 35 13.521 21.259 -8.313 1.00 64.04 C ATOM 646 CD LYS A 35 14.785 22.014 -7.936 1.00 12.41 C ATOM 647 CE LYS A 35 14.684 23.487 -8.304 1.00 45.30 C ATOM 648 NZ LYS A 35 13.897 24.257 -7.302 1.00 43.25 N ATOM 0 H LYS A 35 11.396 19.492 -10.576 1.00 61.54 H new ATOM 0 HA LYS A 35 11.706 22.351 -9.874 1.00 24.43 H new ATOM 0 HB2 LYS A 35 13.601 20.004 -10.044 1.00 3.33 H new ATOM 0 HB3 LYS A 35 14.211 21.626 -10.305 1.00 3.33 H new ATOM 0 HG2 LYS A 35 12.648 21.809 -7.961 1.00 64.04 H new ATOM 0 HG3 LYS A 35 13.511 20.291 -7.812 1.00 64.04 H new ATOM 0 HD2 LYS A 35 14.963 21.917 -6.865 1.00 12.41 H new ATOM 0 HD3 LYS A 35 15.641 21.569 -8.443 1.00 12.41 H new ATOM 0 HE2 LYS A 35 15.685 23.911 -8.383 1.00 45.30 H new ATOM 0 HE3 LYS A 35 14.218 23.585 -9.285 1.00 45.30 H new ATOM 0 HZ1 LYS A 35 13.852 25.256 -7.589 1.00 43.25 H new ATOM 0 HZ2 LYS A 35 12.934 23.869 -7.245 1.00 43.25 H new ATOM 0 HZ3 LYS A 35 14.355 24.185 -6.371 1.00 43.25 H new ATOM 662 N LYS A 36 12.915 22.928 -12.145 1.00 42.14 N ATOM 663 CA LYS A 36 13.143 23.375 -13.515 1.00 51.44 C ATOM 664 C LYS A 36 14.551 23.016 -13.978 1.00 4.33 C ATOM 665 O LYS A 36 14.801 21.898 -14.428 1.00 32.34 O ATOM 666 CB LYS A 36 12.929 24.886 -13.623 1.00 1.35 C ATOM 667 CG LYS A 36 11.927 25.284 -14.691 1.00 54.34 C ATOM 668 CD LYS A 36 10.800 26.127 -14.115 1.00 22.01 C ATOM 669 CE LYS A 36 9.577 26.114 -15.016 1.00 74.34 C ATOM 670 NZ LYS A 36 8.312 26.244 -14.239 1.00 22.43 N ATOM 0 H LYS A 36 13.322 23.533 -11.431 1.00 42.14 H new ATOM 0 HA LYS A 36 12.427 22.866 -14.160 1.00 51.44 H new ATOM 0 HB2 LYS A 36 12.590 25.266 -12.659 1.00 1.35 H new ATOM 0 HB3 LYS A 36 13.884 25.365 -13.837 1.00 1.35 H new ATOM 0 HG2 LYS A 36 12.435 25.843 -15.477 1.00 54.34 H new ATOM 0 HG3 LYS A 36 11.512 24.388 -15.154 1.00 54.34 H new ATOM 0 HD2 LYS A 36 10.530 25.750 -13.128 1.00 22.01 H new ATOM 0 HD3 LYS A 36 11.144 27.153 -13.981 1.00 22.01 H new ATOM 0 HE2 LYS A 36 9.647 26.931 -15.735 1.00 74.34 H new ATOM 0 HE3 LYS A 36 9.558 25.187 -15.588 1.00 74.34 H new ATOM 0 HZ1 LYS A 36 7.501 26.231 -14.891 1.00 22.43 H new ATOM 0 HZ2 LYS A 36 8.232 25.451 -13.571 1.00 22.43 H new ATOM 0 HZ3 LYS A 36 8.318 27.141 -13.713 1.00 22.43 H new TER 684 LYS A 36