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+ 180:sc= 0 (180deg=0) 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+ 166:sc= -0.13 (180deg=-0.443) USER MOD Single : A 9 SER OG : rot -120:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.174 X(o=-0.17,f=0) USER MOD Single : A 17 THR OG1 : rot -31:sc= 0.173 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.187 F(o=-0.97,f=-0.19) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00679) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 3.911 -19.590 -5.877 1.00 43.55 N ATOM 2 CA LYS A 1 2.968 -18.817 -6.677 1.00 60.51 C ATOM 3 C LYS A 1 1.767 -18.390 -5.840 1.00 3.40 C ATOM 4 O LYS A 1 1.641 -17.224 -5.466 1.00 64.10 O ATOM 5 CB LYS A 1 2.499 -19.638 -7.881 1.00 15.24 C ATOM 6 CG LYS A 1 1.367 -18.987 -8.657 1.00 70.11 C ATOM 7 CD LYS A 1 1.518 -19.205 -10.153 1.00 1.24 C ATOM 8 CE LYS A 1 0.226 -19.709 -10.777 1.00 12.13 C ATOM 9 NZ LYS A 1 0.187 -19.467 -12.245 1.00 63.34 N ATOM 0 H1 LYS A 1 4.720 -19.870 -6.468 1.00 43.55 H new ATOM 0 H2 LYS A 1 4.247 -19.011 -5.081 1.00 43.55 H new ATOM 0 H3 LYS A 1 3.439 -20.441 -5.511 1.00 43.55 H new ATOM 0 HA LYS A 1 3.478 -17.921 -7.031 1.00 60.51 H new ATOM 0 HB2 LYS A 1 3.343 -19.798 -8.552 1.00 15.24 H new ATOM 0 HB3 LYS A 1 2.175 -20.620 -7.536 1.00 15.24 H new ATOM 0 HG2 LYS A 1 0.414 -19.396 -8.323 1.00 70.11 H new ATOM 0 HG3 LYS A 1 1.347 -17.918 -8.445 1.00 70.11 H new ATOM 0 HD2 LYS A 1 1.813 -18.270 -10.630 1.00 1.24 H new ATOM 0 HD3 LYS A 1 2.317 -19.923 -10.338 1.00 1.24 H new ATOM 0 HE2 LYS A 1 0.121 -20.776 -10.582 1.00 12.13 H new ATOM 0 HE3 LYS A 1 -0.622 -19.214 -10.305 1.00 12.13 H new ATOM 0 HZ1 LYS A 1 -0.709 -19.825 -12.632 1.00 63.34 H new ATOM 0 HZ2 LYS A 1 0.261 -18.446 -12.431 1.00 63.34 H new ATOM 0 HZ3 LYS A 1 0.982 -19.960 -12.699 1.00 63.34 H new ATOM 23 N LYS A 2 0.887 -19.341 -5.548 1.00 33.24 N ATOM 24 CA LYS A 2 -0.303 -19.065 -4.753 1.00 14.12 C ATOM 25 C LYS A 2 0.012 -19.125 -3.262 1.00 3.31 C ATOM 26 O LYS A 2 1.149 -19.384 -2.867 1.00 43.04 O ATOM 27 CB LYS A 2 -1.412 -20.064 -5.091 1.00 31.12 C ATOM 28 CG LYS A 2 -2.715 -19.408 -5.512 1.00 31.21 C ATOM 29 CD LYS A 2 -2.743 -19.133 -7.007 1.00 11.02 C ATOM 30 CE LYS A 2 -4.154 -19.234 -7.565 1.00 62.54 C ATOM 31 NZ LYS A 2 -4.246 -20.241 -8.659 1.00 64.32 N ATOM 0 H LYS A 2 0.976 -20.311 -5.851 1.00 33.24 H new ATOM 0 HA LYS A 2 -0.644 -18.058 -4.994 1.00 14.12 H new ATOM 0 HB2 LYS A 2 -1.069 -20.717 -5.893 1.00 31.12 H new ATOM 0 HB3 LYS A 2 -1.597 -20.696 -4.222 1.00 31.12 H new ATOM 0 HG2 LYS A 2 -3.552 -20.053 -5.244 1.00 31.21 H new ATOM 0 HG3 LYS A 2 -2.846 -18.473 -4.967 1.00 31.21 H new ATOM 0 HD2 LYS A 2 -2.343 -18.138 -7.203 1.00 11.02 H new ATOM 0 HD3 LYS A 2 -2.095 -19.843 -7.521 1.00 11.02 H new ATOM 0 HE2 LYS A 2 -4.843 -19.503 -6.764 1.00 62.54 H new ATOM 0 HE3 LYS A 2 -4.467 -18.260 -7.941 1.00 62.54 H new ATOM 0 HZ1 LYS A 2 -5.223 -20.281 -9.013 1.00 64.32 H new ATOM 0 HZ2 LYS A 2 -3.607 -19.971 -9.434 1.00 64.32 H new ATOM 0 HZ3 LYS A 2 -3.972 -21.176 -8.294 1.00 64.32 H new ATOM 45 N LYS A 3 -1.001 -18.886 -2.437 1.00 11.42 N ATOM 46 CA LYS A 3 -0.834 -18.916 -0.988 1.00 45.32 C ATOM 47 C LYS A 3 -2.039 -19.561 -0.313 1.00 70.43 C ATOM 48 O LYS A 3 -3.186 -19.282 -0.667 1.00 2.35 O ATOM 49 CB LYS A 3 -0.632 -17.498 -0.449 1.00 11.35 C ATOM 50 CG LYS A 3 0.737 -16.918 -0.757 1.00 25.21 C ATOM 51 CD LYS A 3 0.846 -15.473 -0.302 1.00 61.03 C ATOM 52 CE LYS A 3 1.910 -15.304 0.771 1.00 22.14 C ATOM 53 NZ LYS A 3 1.754 -14.021 1.510 1.00 32.14 N ATOM 0 H LYS A 3 -1.948 -18.669 -2.747 1.00 11.42 H new ATOM 0 HA LYS A 3 0.049 -19.514 -0.762 1.00 45.32 H new ATOM 0 HB2 LYS A 3 -1.397 -16.846 -0.871 1.00 11.35 H new ATOM 0 HB3 LYS A 3 -0.780 -17.505 0.631 1.00 11.35 H new ATOM 0 HG2 LYS A 3 1.505 -17.514 -0.264 1.00 25.21 H new ATOM 0 HG3 LYS A 3 0.926 -16.978 -1.829 1.00 25.21 H new ATOM 0 HD2 LYS A 3 1.085 -14.839 -1.156 1.00 61.03 H new ATOM 0 HD3 LYS A 3 -0.117 -15.138 0.084 1.00 61.03 H new ATOM 0 HE2 LYS A 3 1.854 -16.136 1.473 1.00 22.14 H new ATOM 0 HE3 LYS A 3 2.898 -15.341 0.312 1.00 22.14 H new ATOM 0 HZ1 LYS A 3 2.498 -13.944 2.232 1.00 32.14 H new ATOM 0 HZ2 LYS A 3 1.833 -13.225 0.845 1.00 32.14 H new ATOM 0 HZ3 LYS A 3 0.821 -13.996 1.970 1.00 32.14 H new ATOM 67 N LYS A 4 -1.775 -20.427 0.660 1.00 43.35 N ATOM 68 CA LYS A 4 -2.837 -21.110 1.386 1.00 74.11 C ATOM 69 C LYS A 4 -3.533 -20.160 2.355 1.00 54.42 C ATOM 70 O LYS A 4 -2.935 -19.195 2.830 1.00 43.33 O ATOM 71 CB LYS A 4 -2.271 -22.310 2.150 1.00 71.22 C ATOM 72 CG LYS A 4 -2.347 -23.615 1.376 1.00 41.34 C ATOM 73 CD LYS A 4 -2.210 -24.817 2.294 1.00 44.33 C ATOM 74 CE LYS A 4 -0.858 -25.495 2.126 1.00 22.15 C ATOM 75 NZ LYS A 4 0.249 -24.672 2.688 1.00 35.33 N ATOM 0 H LYS A 4 -0.833 -20.672 0.964 1.00 43.35 H new ATOM 0 HA LYS A 4 -3.570 -21.462 0.660 1.00 74.11 H new ATOM 0 HB2 LYS A 4 -1.231 -22.109 2.406 1.00 71.22 H new ATOM 0 HB3 LYS A 4 -2.814 -22.422 3.088 1.00 71.22 H new ATOM 0 HG2 LYS A 4 -3.297 -23.669 0.844 1.00 41.34 H new ATOM 0 HG3 LYS A 4 -1.559 -23.639 0.624 1.00 41.34 H new ATOM 0 HD2 LYS A 4 -2.334 -24.501 3.330 1.00 44.33 H new ATOM 0 HD3 LYS A 4 -3.005 -25.531 2.081 1.00 44.33 H new ATOM 0 HE2 LYS A 4 -0.875 -26.467 2.620 1.00 22.15 H new ATOM 0 HE3 LYS A 4 -0.673 -25.679 1.068 1.00 22.15 H new ATOM 0 HZ1 LYS A 4 1.153 -25.168 2.554 1.00 35.33 H new ATOM 0 HZ2 LYS A 4 0.282 -23.754 2.200 1.00 35.33 H new ATOM 0 HZ3 LYS A 4 0.086 -24.518 3.704 1.00 35.33 H new ATOM 89 N ASP A 5 -4.798 -20.440 2.646 1.00 35.13 N ATOM 90 CA ASP A 5 -5.575 -19.612 3.561 1.00 2.54 C ATOM 91 C ASP A 5 -5.667 -18.177 3.050 1.00 4.12 C ATOM 92 O ASP A 5 -4.777 -17.362 3.293 1.00 11.40 O ATOM 93 CB ASP A 5 -4.948 -19.630 4.956 1.00 13.13 C ATOM 94 CG ASP A 5 -4.886 -21.025 5.544 1.00 25.52 C ATOM 95 OD1 ASP A 5 -5.879 -21.451 6.171 1.00 5.33 O ATOM 96 OD2 ASP A 5 -3.844 -21.693 5.377 1.00 5.11 O ATOM 0 H ASP A 5 -5.308 -21.235 2.261 1.00 35.13 H new ATOM 0 HA ASP A 5 -6.583 -20.024 3.618 1.00 2.54 H new ATOM 0 HB2 ASP A 5 -3.941 -19.216 4.904 1.00 13.13 H new ATOM 0 HB3 ASP A 5 -5.525 -18.985 5.619 1.00 13.13 H new ATOM 101 N LYS A 6 -6.748 -17.876 2.339 1.00 42.20 N ATOM 102 CA LYS A 6 -6.957 -16.540 1.793 1.00 61.30 C ATOM 103 C LYS A 6 -7.087 -15.510 2.910 1.00 52.23 C ATOM 104 O LYS A 6 -6.616 -14.379 2.781 1.00 11.12 O ATOM 105 CB LYS A 6 -8.210 -16.517 0.915 1.00 42.11 C ATOM 106 CG LYS A 6 -9.437 -17.104 1.590 1.00 54.14 C ATOM 107 CD LYS A 6 -10.529 -16.063 1.765 1.00 35.23 C ATOM 108 CE LYS A 6 -11.018 -15.537 0.424 1.00 73.12 C ATOM 109 NZ LYS A 6 -11.389 -16.642 -0.503 1.00 34.31 N ATOM 0 H LYS A 6 -7.493 -18.539 2.127 1.00 42.20 H new ATOM 0 HA LYS A 6 -6.090 -16.283 1.185 1.00 61.30 H new ATOM 0 HB2 LYS A 6 -8.422 -15.488 0.626 1.00 42.11 H new ATOM 0 HB3 LYS A 6 -8.011 -17.071 -0.002 1.00 42.11 H new ATOM 0 HG2 LYS A 6 -9.817 -17.935 0.996 1.00 54.14 H new ATOM 0 HG3 LYS A 6 -9.159 -17.508 2.563 1.00 54.14 H new ATOM 0 HD2 LYS A 6 -11.365 -16.499 2.312 1.00 35.23 H new ATOM 0 HD3 LYS A 6 -10.151 -15.236 2.366 1.00 35.23 H new ATOM 0 HE2 LYS A 6 -11.881 -14.889 0.581 1.00 73.12 H new ATOM 0 HE3 LYS A 6 -10.239 -14.926 -0.032 1.00 73.12 H new ATOM 0 HZ1 LYS A 6 -11.932 -16.257 -1.302 1.00 34.31 H new ATOM 0 HZ2 LYS A 6 -10.526 -17.101 -0.859 1.00 34.31 H new ATOM 0 HZ3 LYS A 6 -11.968 -17.341 0.004 1.00 34.31 H new ATOM 123 N TRP A 7 -7.725 -15.908 4.004 1.00 75.01 N ATOM 124 CA TRP A 7 -7.916 -15.018 5.144 1.00 3.34 C ATOM 125 C TRP A 7 -6.616 -14.845 5.922 1.00 42.01 C ATOM 126 O TRP A 7 -6.256 -13.733 6.307 1.00 5.13 O ATOM 127 CB TRP A 7 -9.007 -15.563 6.066 1.00 51.21 C ATOM 128 CG TRP A 7 -10.354 -15.637 5.413 1.00 33.12 C ATOM 129 CD1 TRP A 7 -11.178 -16.726 5.353 1.00 53.50 C ATOM 130 CD2 TRP A 7 -11.033 -14.581 4.725 1.00 42.34 C ATOM 131 NE1 TRP A 7 -12.327 -16.408 4.669 1.00 34.05 N ATOM 132 CE2 TRP A 7 -12.262 -15.098 4.274 1.00 13.42 C ATOM 133 CE3 TRP A 7 -10.721 -13.246 4.448 1.00 10.11 C ATOM 134 CZ2 TRP A 7 -13.178 -14.328 3.562 1.00 44.02 C ATOM 135 CZ3 TRP A 7 -11.631 -12.483 3.740 1.00 25.33 C ATOM 136 CH2 TRP A 7 -12.847 -13.026 3.305 1.00 51.43 C ATOM 0 H TRP A 7 -8.119 -16.841 4.126 1.00 75.01 H new ATOM 0 HA TRP A 7 -8.224 -14.044 4.765 1.00 3.34 H new ATOM 0 HB2 TRP A 7 -8.721 -16.558 6.407 1.00 51.21 H new ATOM 0 HB3 TRP A 7 -9.074 -14.930 6.951 1.00 51.21 H new ATOM 0 HD1 TRP A 7 -10.959 -17.693 5.780 1.00 53.50 H new ATOM 0 HE1 TRP A 7 -13.103 -17.044 4.485 1.00 34.05 H new ATOM 0 HE3 TRP A 7 -9.787 -12.819 4.781 1.00 10.11 H new ATOM 0 HZ2 TRP A 7 -14.116 -14.744 3.225 1.00 44.02 H new ATOM 0 HZ3 TRP A 7 -11.401 -11.451 3.519 1.00 25.33 H new ATOM 0 HH2 TRP A 7 -13.537 -12.404 2.755 1.00 51.43 H new ATOM 147 N ALA A 8 -5.916 -15.951 6.150 1.00 64.34 N ATOM 148 CA ALA A 8 -4.654 -15.921 6.879 1.00 33.20 C ATOM 149 C ALA A 8 -3.651 -14.992 6.204 1.00 74.13 C ATOM 150 O ALA A 8 -3.020 -14.163 6.857 1.00 15.35 O ATOM 151 CB ALA A 8 -4.079 -17.325 6.999 1.00 74.23 C ATOM 0 H ALA A 8 -6.202 -16.880 5.840 1.00 64.34 H new ATOM 0 HA ALA A 8 -4.851 -15.535 7.879 1.00 33.20 H new ATOM 0 HB1 ALA A 8 -3.137 -17.287 7.546 1.00 74.23 H new ATOM 0 HB2 ALA A 8 -4.783 -17.962 7.534 1.00 74.23 H new ATOM 0 HB3 ALA A 8 -3.905 -17.733 6.003 1.00 74.23 H new ATOM 157 N SER A 9 -3.509 -15.139 4.891 1.00 42.15 N ATOM 158 CA SER A 9 -2.578 -14.316 4.126 1.00 54.24 C ATOM 159 C SER A 9 -3.030 -12.858 4.107 1.00 33.33 C ATOM 160 O SER A 9 -2.216 -11.946 3.969 1.00 53.45 O ATOM 161 CB SER A 9 -2.455 -14.842 2.694 1.00 32.13 C ATOM 162 OG SER A 9 -1.590 -15.962 2.636 1.00 60.31 O ATOM 0 H SER A 9 -4.026 -15.820 4.334 1.00 42.15 H new ATOM 0 HA SER A 9 -1.603 -14.370 4.610 1.00 54.24 H new ATOM 0 HB2 SER A 9 -3.440 -15.119 2.319 1.00 32.13 H new ATOM 0 HB3 SER A 9 -2.077 -14.053 2.044 1.00 32.13 H new ATOM 0 HG SER A 9 -0.838 -15.764 2.040 1.00 60.31 H new ATOM 168 N LEU A 10 -4.335 -12.649 4.248 1.00 42.12 N ATOM 169 CA LEU A 10 -4.897 -11.304 4.248 1.00 53.23 C ATOM 170 C LEU A 10 -4.204 -10.422 5.282 1.00 23.25 C ATOM 171 O LEU A 10 -4.128 -9.204 5.124 1.00 71.45 O ATOM 172 CB LEU A 10 -6.400 -11.357 4.533 1.00 71.44 C ATOM 173 CG LEU A 10 -7.205 -10.123 4.126 1.00 12.01 C ATOM 174 CD1 LEU A 10 -8.679 -10.471 3.983 1.00 0.54 C ATOM 175 CD2 LEU A 10 -7.014 -9.005 5.140 1.00 55.10 C ATOM 0 H LEU A 10 -5.022 -13.394 4.364 1.00 42.12 H new ATOM 0 HA LEU A 10 -4.735 -10.871 3.261 1.00 53.23 H new ATOM 0 HB2 LEU A 10 -6.816 -12.223 4.019 1.00 71.44 H new ATOM 0 HB3 LEU A 10 -6.541 -11.522 5.601 1.00 71.44 H new ATOM 0 HG LEU A 10 -6.840 -9.776 3.159 1.00 12.01 H new ATOM 0 HD11 LEU A 10 -9.237 -9.580 3.693 1.00 0.54 H new ATOM 0 HD12 LEU A 10 -8.799 -11.239 3.219 1.00 0.54 H new ATOM 0 HD13 LEU A 10 -9.059 -10.843 4.934 1.00 0.54 H new ATOM 0 HD21 LEU A 10 -7.594 -8.134 4.835 1.00 55.10 H new ATOM 0 HD22 LEU A 10 -7.352 -9.341 6.120 1.00 55.10 H new ATOM 0 HD23 LEU A 10 -5.959 -8.738 5.192 1.00 55.10 H new ATOM 187 N TRP A 11 -3.698 -11.047 6.338 1.00 4.25 N ATOM 188 CA TRP A 11 -3.008 -10.320 7.398 1.00 4.30 C ATOM 189 C TRP A 11 -1.614 -9.895 6.948 1.00 40.44 C ATOM 190 O TRP A 11 -1.113 -8.848 7.357 1.00 33.31 O ATOM 191 CB TRP A 11 -2.909 -11.184 8.657 1.00 44.42 C ATOM 192 CG TRP A 11 -4.136 -12.006 8.911 1.00 50.23 C ATOM 193 CD1 TRP A 11 -4.181 -13.290 9.372 1.00 64.13 C ATOM 194 CD2 TRP A 11 -5.495 -11.599 8.718 1.00 62.43 C ATOM 195 NE1 TRP A 11 -5.486 -13.707 9.476 1.00 40.13 N ATOM 196 CE2 TRP A 11 -6.311 -12.687 9.081 1.00 30.24 C ATOM 197 CE3 TRP A 11 -6.101 -10.421 8.274 1.00 14.04 C ATOM 198 CZ2 TRP A 11 -7.700 -12.631 9.013 1.00 14.21 C ATOM 199 CZ3 TRP A 11 -7.480 -10.366 8.207 1.00 75.21 C ATOM 200 CH2 TRP A 11 -8.268 -11.465 8.576 1.00 22.30 C ATOM 0 H TRP A 11 -3.752 -12.055 6.484 1.00 4.25 H new ATOM 0 HA TRP A 11 -3.586 -9.424 7.625 1.00 4.30 H new ATOM 0 HB2 TRP A 11 -2.048 -11.847 8.567 1.00 44.42 H new ATOM 0 HB3 TRP A 11 -2.727 -10.540 9.518 1.00 44.42 H new ATOM 0 HD1 TRP A 11 -3.318 -13.890 9.619 1.00 64.13 H new ATOM 0 HE1 TRP A 11 -5.791 -14.626 9.795 1.00 40.13 H new ATOM 0 HE3 TRP A 11 -5.502 -9.569 7.988 1.00 14.04 H new ATOM 0 HZ2 TRP A 11 -8.308 -13.478 9.295 1.00 14.21 H new ATOM 0 HZ3 TRP A 11 -7.959 -9.461 7.864 1.00 75.21 H new ATOM 0 HH2 TRP A 11 -9.344 -11.390 8.514 1.00 22.30 H new ATOM 211 N ASN A 12 -0.994 -10.712 6.104 1.00 72.32 N ATOM 212 CA ASN A 12 0.342 -10.420 5.598 1.00 1.42 C ATOM 213 C ASN A 12 0.274 -9.525 4.364 1.00 73.24 C ATOM 214 O ASN A 12 1.222 -8.805 4.053 1.00 22.11 O ATOM 215 CB ASN A 12 1.079 -11.718 5.261 1.00 75.34 C ATOM 216 CG ASN A 12 1.592 -12.429 6.498 1.00 74.23 C ATOM 217 OD1 ASN A 12 2.800 -12.532 6.712 1.00 13.13 O ATOM 218 ND2 ASN A 12 0.673 -12.925 7.319 1.00 23.13 N ATOM 0 H ASN A 12 -1.396 -11.582 5.756 1.00 72.32 H new ATOM 0 HA ASN A 12 0.890 -9.892 6.378 1.00 1.42 H new ATOM 0 HB2 ASN A 12 0.409 -12.382 4.715 1.00 75.34 H new ATOM 0 HB3 ASN A 12 1.916 -11.496 4.599 1.00 75.34 H new ATOM 0 HD21 ASN A 12 0.958 -13.415 8.167 1.00 23.13 H new ATOM 0 HD22 ASN A 12 -0.318 -12.816 7.101 1.00 23.13 H new ATOM 225 N TRP A 13 -0.855 -9.577 3.666 1.00 42.14 N ATOM 226 CA TRP A 13 -1.048 -8.772 2.466 1.00 42.14 C ATOM 227 C TRP A 13 -1.535 -7.371 2.822 1.00 41.14 C ATOM 228 O TRP A 13 -0.928 -6.374 2.430 1.00 11.53 O ATOM 229 CB TRP A 13 -2.048 -9.449 1.527 1.00 52.34 C ATOM 230 CG TRP A 13 -2.466 -8.582 0.378 1.00 11.15 C ATOM 231 CD1 TRP A 13 -1.661 -8.079 -0.604 1.00 74.30 C ATOM 232 CD2 TRP A 13 -3.789 -8.114 0.094 1.00 10.12 C ATOM 233 NE1 TRP A 13 -2.406 -7.327 -1.482 1.00 24.22 N ATOM 234 CE2 TRP A 13 -3.713 -7.334 -1.076 1.00 53.04 C ATOM 235 CE3 TRP A 13 -5.031 -8.281 0.713 1.00 11.33 C ATOM 236 CZ2 TRP A 13 -4.831 -6.722 -1.636 1.00 74.10 C ATOM 237 CZ3 TRP A 13 -6.140 -7.673 0.157 1.00 40.50 C ATOM 238 CH2 TRP A 13 -6.035 -6.901 -1.009 1.00 71.21 C ATOM 0 H TRP A 13 -1.650 -10.168 3.910 1.00 42.14 H new ATOM 0 HA TRP A 13 -0.087 -8.685 1.960 1.00 42.14 H new ATOM 0 HB2 TRP A 13 -1.606 -10.367 1.138 1.00 52.34 H new ATOM 0 HB3 TRP A 13 -2.932 -9.737 2.096 1.00 52.34 H new ATOM 0 HD1 TRP A 13 -0.597 -8.247 -0.680 1.00 74.30 H new ATOM 0 HE1 TRP A 13 -2.043 -6.842 -2.303 1.00 24.22 H new ATOM 0 HE3 TRP A 13 -5.122 -8.875 1.610 1.00 11.33 H new ATOM 0 HZ2 TRP A 13 -4.751 -6.127 -2.534 1.00 74.10 H new ATOM 0 HZ3 TRP A 13 -7.104 -7.794 0.628 1.00 40.50 H new ATOM 0 HH2 TRP A 13 -6.920 -6.439 -1.420 1.00 71.21 H new ATOM 249 N PHE A 14 -2.634 -7.303 3.567 1.00 31.10 N ATOM 250 CA PHE A 14 -3.202 -6.024 3.975 1.00 20.01 C ATOM 251 C PHE A 14 -2.143 -5.143 4.631 1.00 11.15 C ATOM 252 O PHE A 14 -2.209 -3.916 4.558 1.00 62.42 O ATOM 253 CB PHE A 14 -4.368 -6.245 4.942 1.00 61.33 C ATOM 254 CG PHE A 14 -4.932 -4.971 5.503 1.00 60.34 C ATOM 255 CD1 PHE A 14 -5.347 -3.953 4.659 1.00 15.33 C ATOM 256 CD2 PHE A 14 -5.047 -4.792 6.871 1.00 5.21 C ATOM 257 CE1 PHE A 14 -5.868 -2.779 5.172 1.00 13.14 C ATOM 258 CE2 PHE A 14 -5.566 -3.620 7.389 1.00 32.43 C ATOM 259 CZ PHE A 14 -5.976 -2.612 6.539 1.00 34.43 C ATOM 0 H PHE A 14 -3.148 -8.119 3.900 1.00 31.10 H new ATOM 0 HA PHE A 14 -3.570 -5.517 3.083 1.00 20.01 H new ATOM 0 HB2 PHE A 14 -5.160 -6.787 4.425 1.00 61.33 H new ATOM 0 HB3 PHE A 14 -4.033 -6.877 5.764 1.00 61.33 H new ATOM 0 HD1 PHE A 14 -5.263 -4.078 3.590 1.00 15.33 H new ATOM 0 HD2 PHE A 14 -4.728 -5.577 7.541 1.00 5.21 H new ATOM 0 HE1 PHE A 14 -6.190 -1.994 4.504 1.00 13.14 H new ATOM 0 HE2 PHE A 14 -5.651 -3.493 8.458 1.00 32.43 H new ATOM 0 HZ PHE A 14 -6.380 -1.695 6.942 1.00 34.43 H new ATOM 269 N ASP A 15 -1.169 -5.778 5.274 1.00 41.12 N ATOM 270 CA ASP A 15 -0.095 -5.054 5.943 1.00 51.51 C ATOM 271 C ASP A 15 0.870 -4.453 4.926 1.00 1.44 C ATOM 272 O ASP A 15 1.101 -3.243 4.914 1.00 12.14 O ATOM 273 CB ASP A 15 0.660 -5.983 6.895 1.00 14.41 C ATOM 274 CG ASP A 15 1.424 -5.222 7.960 1.00 4.43 C ATOM 275 OD1 ASP A 15 2.568 -4.801 7.684 1.00 54.21 O ATOM 276 OD2 ASP A 15 0.881 -5.047 9.071 1.00 72.31 O ATOM 0 H ASP A 15 -1.101 -6.793 5.346 1.00 41.12 H new ATOM 0 HA ASP A 15 -0.540 -4.242 6.518 1.00 51.51 H new ATOM 0 HB2 ASP A 15 -0.047 -6.661 7.373 1.00 14.41 H new ATOM 0 HB3 ASP A 15 1.355 -6.598 6.323 1.00 14.41 H new ATOM 281 N ILE A 16 1.434 -5.305 4.077 1.00 32.02 N ATOM 282 CA ILE A 16 2.374 -4.857 3.057 1.00 30.53 C ATOM 283 C ILE A 16 1.771 -3.748 2.203 1.00 25.01 C ATOM 284 O ILE A 16 2.464 -2.811 1.803 1.00 62.12 O ATOM 285 CB ILE A 16 2.806 -6.019 2.142 1.00 40.25 C ATOM 286 CG1 ILE A 16 3.456 -7.132 2.966 1.00 33.32 C ATOM 287 CG2 ILE A 16 3.763 -5.519 1.069 1.00 75.41 C ATOM 288 CD1 ILE A 16 3.477 -8.470 2.261 1.00 64.41 C ATOM 0 H ILE A 16 1.256 -6.309 4.075 1.00 32.02 H new ATOM 0 HA ILE A 16 3.249 -4.473 3.580 1.00 30.53 H new ATOM 0 HB ILE A 16 1.921 -6.425 1.653 1.00 40.25 H new ATOM 0 HG12 ILE A 16 4.478 -6.843 3.210 1.00 33.32 H new ATOM 0 HG13 ILE A 16 2.920 -7.236 3.909 1.00 33.32 H new ATOM 0 HG21 ILE A 16 4.060 -6.351 0.430 1.00 75.41 H new ATOM 0 HG22 ILE A 16 3.268 -4.757 0.467 1.00 75.41 H new ATOM 0 HG23 ILE A 16 4.647 -5.091 1.541 1.00 75.41 H new ATOM 0 HD11 ILE A 16 3.952 -9.212 2.903 1.00 64.41 H new ATOM 0 HD12 ILE A 16 2.456 -8.781 2.040 1.00 64.41 H new ATOM 0 HD13 ILE A 16 4.038 -8.382 1.331 1.00 64.41 H new ATOM 300 N THR A 17 0.476 -3.857 1.927 1.00 31.34 N ATOM 301 CA THR A 17 -0.221 -2.864 1.121 1.00 50.12 C ATOM 302 C THR A 17 -0.696 -1.695 1.977 1.00 32.45 C ATOM 303 O THR A 17 -1.023 -0.628 1.461 1.00 64.44 O ATOM 304 CB THR A 17 -1.432 -3.479 0.393 1.00 2.15 C ATOM 305 OG1 THR A 17 -1.961 -2.544 -0.553 1.00 71.22 O ATOM 306 CG2 THR A 17 -2.516 -3.872 1.387 1.00 42.14 C ATOM 0 H THR A 17 -0.112 -4.625 2.251 1.00 31.34 H new ATOM 0 HA THR A 17 0.492 -2.502 0.381 1.00 50.12 H new ATOM 0 HB THR A 17 -1.098 -4.375 -0.131 1.00 2.15 H new ATOM 0 HG1 THR A 17 -1.821 -1.631 -0.225 1.00 71.22 H new ATOM 0 HG21 THR A 17 -3.361 -4.304 0.851 1.00 42.14 H new ATOM 0 HG22 THR A 17 -2.118 -4.605 2.088 1.00 42.14 H new ATOM 0 HG23 THR A 17 -2.846 -2.989 1.934 1.00 42.14 H new ATOM 314 N ASN A 18 -0.730 -1.906 3.289 1.00 52.53 N ATOM 315 CA ASN A 18 -1.165 -0.869 4.218 1.00 53.52 C ATOM 316 C ASN A 18 -0.414 0.436 3.968 1.00 71.23 C ATOM 317 O ASN A 18 -1.024 1.479 3.734 1.00 71.01 O ATOM 318 CB ASN A 18 -0.950 -1.325 5.662 1.00 33.33 C ATOM 319 CG ASN A 18 -2.070 -0.881 6.582 1.00 11.41 C ATOM 320 OD1 ASN A 18 -3.305 -1.181 6.199 1.00 1.53 O flip ATOM 321 ND2 ASN A 18 -1.828 -0.274 7.625 1.00 33.20 N flip ATOM 0 H ASN A 18 -0.462 -2.785 3.732 1.00 52.53 H new ATOM 0 HA ASN A 18 -2.228 -0.693 4.054 1.00 53.52 H new ATOM 0 HB2 ASN A 18 -0.871 -2.412 5.689 1.00 33.33 H new ATOM 0 HB3 ASN A 18 -0.004 -0.927 6.028 1.00 33.33 H new ATOM 0 HD21 ASN A 18 -0.863 -0.064 7.881 1.00 33.20 H new ATOM 0 HD22 ASN A 18 -2.592 0.019 8.234 1.00 33.20 H new ATOM 328 N TRP A 19 0.911 0.368 4.018 1.00 34.11 N ATOM 329 CA TRP A 19 1.746 1.543 3.797 1.00 55.31 C ATOM 330 C TRP A 19 1.944 1.796 2.306 1.00 11.44 C ATOM 331 O TRP A 19 2.098 2.940 1.876 1.00 73.35 O ATOM 332 CB TRP A 19 3.101 1.368 4.483 1.00 41.02 C ATOM 333 CG TRP A 19 4.041 0.481 3.722 1.00 31.34 C ATOM 334 CD1 TRP A 19 3.844 -0.830 3.393 1.00 0.41 C ATOM 335 CD2 TRP A 19 5.324 0.840 3.200 1.00 65.12 C ATOM 336 NE1 TRP A 19 4.929 -1.307 2.698 1.00 63.22 N ATOM 337 CE2 TRP A 19 5.850 -0.302 2.565 1.00 75.23 C ATOM 338 CE3 TRP A 19 6.080 2.015 3.205 1.00 50.35 C ATOM 339 CZ2 TRP A 19 7.096 -0.301 1.943 1.00 51.24 C ATOM 340 CZ3 TRP A 19 7.316 2.016 2.588 1.00 74.55 C ATOM 341 CH2 TRP A 19 7.813 0.864 1.963 1.00 43.41 C ATOM 0 H TRP A 19 1.431 -0.489 4.210 1.00 34.11 H new ATOM 0 HA TRP A 19 1.239 2.406 4.229 1.00 55.31 H new ATOM 0 HB2 TRP A 19 3.563 2.347 4.615 1.00 41.02 H new ATOM 0 HB3 TRP A 19 2.945 0.952 5.478 1.00 41.02 H new ATOM 0 HD1 TRP A 19 2.965 -1.406 3.642 1.00 0.41 H new ATOM 0 HE1 TRP A 19 5.032 -2.256 2.339 1.00 63.22 H new ATOM 0 HE3 TRP A 19 5.704 2.908 3.683 1.00 50.35 H new ATOM 0 HZ2 TRP A 19 7.482 -1.188 1.462 1.00 51.24 H new ATOM 0 HZ3 TRP A 19 7.909 2.919 2.587 1.00 74.55 H new ATOM 0 HH2 TRP A 19 8.782 0.897 1.487 1.00 43.41 H new ATOM 352 N LEU A 20 1.941 0.723 1.523 1.00 14.21 N ATOM 353 CA LEU A 20 2.120 0.830 0.079 1.00 64.10 C ATOM 354 C LEU A 20 1.075 1.757 -0.533 1.00 52.21 C ATOM 355 O LEU A 20 1.291 2.334 -1.598 1.00 43.43 O ATOM 356 CB LEU A 20 2.033 -0.553 -0.568 1.00 63.04 C ATOM 357 CG LEU A 20 2.708 -0.699 -1.934 1.00 4.01 C ATOM 358 CD1 LEU A 20 4.220 -0.604 -1.795 1.00 53.03 C ATOM 359 CD2 LEU A 20 2.312 -2.015 -2.587 1.00 14.33 C ATOM 0 H LEU A 20 1.817 -0.231 1.863 1.00 14.21 H new ATOM 0 HA LEU A 20 3.107 1.252 -0.110 1.00 64.10 H new ATOM 0 HB2 LEU A 20 2.476 -1.279 0.113 1.00 63.04 H new ATOM 0 HB3 LEU A 20 0.981 -0.817 -0.675 1.00 63.04 H new ATOM 0 HG LEU A 20 2.371 0.117 -2.574 1.00 4.01 H new ATOM 0 HD11 LEU A 20 4.683 -0.710 -2.776 1.00 53.03 H new ATOM 0 HD12 LEU A 20 4.486 0.364 -1.371 1.00 53.03 H new ATOM 0 HD13 LEU A 20 4.576 -1.398 -1.138 1.00 53.03 H new ATOM 0 HD21 LEU A 20 2.801 -2.102 -3.557 1.00 14.33 H new ATOM 0 HD22 LEU A 20 2.620 -2.844 -1.950 1.00 14.33 H new ATOM 0 HD23 LEU A 20 1.231 -2.043 -2.722 1.00 14.33 H new ATOM 371 N TRP A 21 -0.056 1.896 0.148 1.00 72.32 N ATOM 372 CA TRP A 21 -1.135 2.754 -0.328 1.00 41.05 C ATOM 373 C TRP A 21 -0.661 4.198 -0.464 1.00 20.12 C ATOM 374 O TRP A 21 -1.016 4.889 -1.418 1.00 41.30 O ATOM 375 CB TRP A 21 -2.329 2.684 0.625 1.00 35.14 C ATOM 376 CG TRP A 21 -3.516 3.467 0.150 1.00 65.24 C ATOM 377 CD1 TRP A 21 -4.636 2.971 -0.455 1.00 11.13 C ATOM 378 CD2 TRP A 21 -3.698 4.884 0.237 1.00 62.03 C ATOM 379 NE1 TRP A 21 -5.504 3.995 -0.749 1.00 5.22 N ATOM 380 CE2 TRP A 21 -4.952 5.179 -0.333 1.00 61.32 C ATOM 381 CE3 TRP A 21 -2.925 5.933 0.743 1.00 74.44 C ATOM 382 CZ2 TRP A 21 -5.448 6.477 -0.411 1.00 62.34 C ATOM 383 CZ3 TRP A 21 -3.419 7.222 0.664 1.00 64.50 C ATOM 384 CH2 TRP A 21 -4.670 7.484 0.092 1.00 54.44 C ATOM 0 H TRP A 21 -0.250 1.426 1.032 1.00 72.32 H new ATOM 0 HA TRP A 21 -1.443 2.397 -1.311 1.00 41.05 H new ATOM 0 HB2 TRP A 21 -2.619 1.642 0.756 1.00 35.14 H new ATOM 0 HB3 TRP A 21 -2.026 3.056 1.604 1.00 35.14 H new ATOM 0 HD1 TRP A 21 -4.813 1.928 -0.671 1.00 11.13 H new ATOM 0 HE1 TRP A 21 -6.411 3.891 -1.203 1.00 5.22 H new ATOM 0 HE3 TRP A 21 -1.960 5.740 1.187 1.00 74.44 H new ATOM 0 HZ2 TRP A 21 -6.412 6.682 -0.853 1.00 62.34 H new ATOM 0 HZ3 TRP A 21 -2.830 8.041 1.050 1.00 64.50 H new ATOM 0 HH2 TRP A 21 -5.028 8.502 0.047 1.00 54.44 H new ATOM 395 N TYR A 22 0.141 4.645 0.495 1.00 0.34 N ATOM 396 CA TYR A 22 0.660 6.007 0.483 1.00 24.23 C ATOM 397 C TYR A 22 1.654 6.201 -0.659 1.00 33.33 C ATOM 398 O TYR A 22 1.683 7.252 -1.298 1.00 42.32 O ATOM 399 CB TYR A 22 1.333 6.331 1.819 1.00 60.13 C ATOM 400 CG TYR A 22 0.876 7.638 2.426 1.00 45.41 C ATOM 401 CD1 TYR A 22 0.669 8.760 1.632 1.00 12.05 C ATOM 402 CD2 TYR A 22 0.650 7.751 3.792 1.00 64.41 C ATOM 403 CE1 TYR A 22 0.252 9.957 2.183 1.00 24.53 C ATOM 404 CE2 TYR A 22 0.233 8.943 4.351 1.00 51.32 C ATOM 405 CZ TYR A 22 0.036 10.043 3.543 1.00 74.23 C ATOM 406 OH TYR A 22 -0.381 11.233 4.094 1.00 24.13 O ATOM 0 H TYR A 22 0.446 4.084 1.291 1.00 0.34 H new ATOM 0 HA TYR A 22 -0.179 6.687 0.331 1.00 24.23 H new ATOM 0 HB2 TYR A 22 1.132 5.523 2.523 1.00 60.13 H new ATOM 0 HB3 TYR A 22 2.413 6.366 1.673 1.00 60.13 H new ATOM 0 HD1 TYR A 22 0.837 8.695 0.567 1.00 12.05 H new ATOM 0 HD2 TYR A 22 0.803 6.892 4.428 1.00 64.41 H new ATOM 0 HE1 TYR A 22 0.096 10.820 1.553 1.00 24.53 H new ATOM 0 HE2 TYR A 22 0.062 9.013 5.415 1.00 51.32 H new ATOM 0 HH TYR A 22 -0.488 11.126 5.062 1.00 24.13 H new ATOM 416 N ILE A 23 2.465 5.179 -0.908 1.00 62.33 N ATOM 417 CA ILE A 23 3.458 5.235 -1.974 1.00 1.22 C ATOM 418 C ILE A 23 2.826 5.667 -3.292 1.00 61.33 C ATOM 419 O ILE A 23 3.287 6.610 -3.935 1.00 52.52 O ATOM 420 CB ILE A 23 4.150 3.873 -2.171 1.00 41.41 C ATOM 421 CG1 ILE A 23 5.244 3.675 -1.118 1.00 54.24 C ATOM 422 CG2 ILE A 23 4.733 3.773 -3.572 1.00 41.13 C ATOM 423 CD1 ILE A 23 4.710 3.554 0.292 1.00 74.22 C ATOM 0 H ILE A 23 2.454 4.302 -0.387 1.00 62.33 H new ATOM 0 HA ILE A 23 4.203 5.972 -1.673 1.00 1.22 H new ATOM 0 HB ILE A 23 3.408 3.084 -2.050 1.00 41.41 H new ATOM 0 HG12 ILE A 23 5.813 2.777 -1.361 1.00 54.24 H new ATOM 0 HG13 ILE A 23 5.938 4.514 -1.164 1.00 54.24 H new ATOM 0 HG21 ILE A 23 5.219 2.805 -3.696 1.00 41.13 H new ATOM 0 HG22 ILE A 23 3.934 3.875 -4.307 1.00 41.13 H new ATOM 0 HG23 ILE A 23 5.465 4.567 -3.719 1.00 41.13 H new ATOM 0 HD11 ILE A 23 5.540 3.416 0.985 1.00 74.22 H new ATOM 0 HD12 ILE A 23 4.166 4.461 0.554 1.00 74.22 H new ATOM 0 HD13 ILE A 23 4.039 2.698 0.355 1.00 74.22 H new ATOM 435 N LYS A 24 1.766 4.971 -3.689 1.00 13.21 N ATOM 436 CA LYS A 24 1.067 5.283 -4.930 1.00 55.12 C ATOM 437 C LYS A 24 0.675 6.757 -4.977 1.00 53.34 C ATOM 438 O LYS A 24 0.630 7.364 -6.048 1.00 64.04 O ATOM 439 CB LYS A 24 -0.181 4.408 -5.070 1.00 21.02 C ATOM 440 CG LYS A 24 -0.047 3.323 -6.124 1.00 24.12 C ATOM 441 CD LYS A 24 1.109 2.387 -5.816 1.00 21.30 C ATOM 442 CE LYS A 24 0.840 1.561 -4.566 1.00 64.35 C ATOM 443 NZ LYS A 24 0.808 0.102 -4.863 1.00 32.23 N ATOM 0 H LYS A 24 1.372 4.187 -3.169 1.00 13.21 H new ATOM 0 HA LYS A 24 1.742 5.078 -5.760 1.00 55.12 H new ATOM 0 HB2 LYS A 24 -0.399 3.944 -4.108 1.00 21.02 H new ATOM 0 HB3 LYS A 24 -1.033 5.041 -5.319 1.00 21.02 H new ATOM 0 HG2 LYS A 24 -0.974 2.752 -6.180 1.00 24.12 H new ATOM 0 HG3 LYS A 24 0.105 3.781 -7.102 1.00 24.12 H new ATOM 0 HD2 LYS A 24 1.276 1.722 -6.664 1.00 21.30 H new ATOM 0 HD3 LYS A 24 2.022 2.967 -5.681 1.00 21.30 H new ATOM 0 HE2 LYS A 24 1.612 1.764 -3.823 1.00 64.35 H new ATOM 0 HE3 LYS A 24 -0.111 1.864 -4.128 1.00 64.35 H new ATOM 0 HZ1 LYS A 24 0.589 -0.425 -3.993 1.00 32.23 H new ATOM 0 HZ2 LYS A 24 0.078 -0.091 -5.578 1.00 32.23 H new ATOM 0 HZ3 LYS A 24 1.735 -0.199 -5.225 1.00 32.23 H new ATOM 457 N LEU A 25 0.392 7.328 -3.812 1.00 22.21 N ATOM 458 CA LEU A 25 0.005 8.731 -3.720 1.00 62.04 C ATOM 459 C LEU A 25 1.223 9.641 -3.849 1.00 13.00 C ATOM 460 O LEU A 25 1.122 10.764 -4.344 1.00 35.42 O ATOM 461 CB LEU A 25 -0.708 8.999 -2.394 1.00 51.13 C ATOM 462 CG LEU A 25 -2.232 8.880 -2.415 1.00 41.45 C ATOM 463 CD1 LEU A 25 -2.840 9.981 -3.271 1.00 14.32 C ATOM 464 CD2 LEU A 25 -2.654 7.511 -2.927 1.00 32.02 C ATOM 0 H LEU A 25 0.423 6.840 -2.917 1.00 22.21 H new ATOM 0 HA LEU A 25 -0.677 8.949 -4.542 1.00 62.04 H new ATOM 0 HB2 LEU A 25 -0.320 8.305 -1.649 1.00 51.13 H new ATOM 0 HB3 LEU A 25 -0.447 10.003 -2.061 1.00 51.13 H new ATOM 0 HG LEU A 25 -2.600 8.993 -1.395 1.00 41.45 H new ATOM 0 HD11 LEU A 25 -3.925 9.881 -3.275 1.00 14.32 H new ATOM 0 HD12 LEU A 25 -2.566 10.953 -2.861 1.00 14.32 H new ATOM 0 HD13 LEU A 25 -2.464 9.898 -4.291 1.00 14.32 H new ATOM 0 HD21 LEU A 25 -3.742 7.445 -2.935 1.00 32.02 H new ATOM 0 HD22 LEU A 25 -2.275 7.368 -3.939 1.00 32.02 H new ATOM 0 HD23 LEU A 25 -2.248 6.738 -2.275 1.00 32.02 H new ATOM 476 N PHE A 26 2.373 9.148 -3.403 1.00 32.01 N ATOM 477 CA PHE A 26 3.611 9.916 -3.470 1.00 30.42 C ATOM 478 C PHE A 26 4.083 10.062 -4.913 1.00 43.45 C ATOM 479 O PHE A 26 4.682 11.073 -5.281 1.00 42.23 O ATOM 480 CB PHE A 26 4.699 9.242 -2.632 1.00 25.12 C ATOM 481 CG PHE A 26 6.065 9.834 -2.834 1.00 3.11 C ATOM 482 CD1 PHE A 26 6.244 11.208 -2.847 1.00 51.52 C ATOM 483 CD2 PHE A 26 7.170 9.017 -3.011 1.00 34.10 C ATOM 484 CE1 PHE A 26 7.499 11.756 -3.035 1.00 14.01 C ATOM 485 CE2 PHE A 26 8.428 9.559 -3.198 1.00 61.14 C ATOM 486 CZ PHE A 26 8.593 10.930 -3.209 1.00 34.43 C ATOM 0 H PHE A 26 2.474 8.220 -2.991 1.00 32.01 H new ATOM 0 HA PHE A 26 3.415 10.910 -3.068 1.00 30.42 H new ATOM 0 HB2 PHE A 26 4.432 9.316 -1.578 1.00 25.12 H new ATOM 0 HB3 PHE A 26 4.732 8.181 -2.879 1.00 25.12 H new ATOM 0 HD1 PHE A 26 5.393 11.858 -2.709 1.00 51.52 H new ATOM 0 HD2 PHE A 26 7.047 7.944 -3.003 1.00 34.10 H new ATOM 0 HE1 PHE A 26 7.624 12.829 -3.046 1.00 14.01 H new ATOM 0 HE2 PHE A 26 9.281 8.911 -3.335 1.00 61.14 H new ATOM 0 HZ PHE A 26 9.575 11.356 -3.353 1.00 34.43 H new ATOM 496 N ILE A 27 3.810 9.047 -5.725 1.00 61.25 N ATOM 497 CA ILE A 27 4.205 9.063 -7.128 1.00 21.12 C ATOM 498 C ILE A 27 3.508 10.189 -7.883 1.00 42.34 C ATOM 499 O ILE A 27 4.062 10.754 -8.826 1.00 23.25 O ATOM 500 CB ILE A 27 3.886 7.723 -7.818 1.00 0.01 C ATOM 501 CG1 ILE A 27 4.530 6.564 -7.054 1.00 45.52 C ATOM 502 CG2 ILE A 27 4.366 7.744 -9.262 1.00 54.12 C ATOM 503 CD1 ILE A 27 4.108 5.201 -7.556 1.00 15.41 C ATOM 0 H ILE A 27 3.317 8.203 -5.435 1.00 61.25 H new ATOM 0 HA ILE A 27 5.282 9.227 -7.150 1.00 21.12 H new ATOM 0 HB ILE A 27 2.806 7.578 -7.816 1.00 0.01 H new ATOM 0 HG12 ILE A 27 5.614 6.649 -7.127 1.00 45.52 H new ATOM 0 HG13 ILE A 27 4.274 6.649 -5.998 1.00 45.52 H new ATOM 0 HG21 ILE A 27 4.134 6.791 -9.737 1.00 54.12 H new ATOM 0 HG22 ILE A 27 3.865 8.549 -9.800 1.00 54.12 H new ATOM 0 HG23 ILE A 27 5.443 7.908 -9.285 1.00 54.12 H new ATOM 0 HD11 ILE A 27 4.603 4.428 -6.969 1.00 15.41 H new ATOM 0 HD12 ILE A 27 3.028 5.096 -7.458 1.00 15.41 H new ATOM 0 HD13 ILE A 27 4.389 5.096 -8.604 1.00 15.41 H new ATOM 515 N MET A 28 2.291 10.513 -7.461 1.00 34.14 N ATOM 516 CA MET A 28 1.519 11.575 -8.095 1.00 50.51 C ATOM 517 C MET A 28 1.870 12.934 -7.496 1.00 12.52 C ATOM 518 O MET A 28 2.198 13.876 -8.219 1.00 32.22 O ATOM 519 CB MET A 28 0.021 11.309 -7.942 1.00 33.44 C ATOM 520 CG MET A 28 -0.410 9.946 -8.459 1.00 63.41 C ATOM 521 SD MET A 28 -2.168 9.876 -8.855 1.00 5.15 S ATOM 522 CE MET A 28 -2.884 9.893 -7.214 1.00 74.11 C ATOM 0 H MET A 28 1.818 10.055 -6.682 1.00 34.14 H new ATOM 0 HA MET A 28 1.771 11.589 -9.155 1.00 50.51 H new ATOM 0 HB2 MET A 28 -0.249 11.391 -6.889 1.00 33.44 H new ATOM 0 HB3 MET A 28 -0.533 12.082 -8.474 1.00 33.44 H new ATOM 0 HG2 MET A 28 0.169 9.700 -9.349 1.00 63.41 H new ATOM 0 HG3 MET A 28 -0.180 9.188 -7.710 1.00 63.41 H new ATOM 0 HE1 MET A 28 -3.971 9.854 -7.291 1.00 74.11 H new ATOM 0 HE2 MET A 28 -2.529 9.029 -6.653 1.00 74.11 H new ATOM 0 HE3 MET A 28 -2.589 10.807 -6.698 1.00 74.11 H new ATOM 532 N ILE A 29 1.796 13.028 -6.172 1.00 2.41 N ATOM 533 CA ILE A 29 2.107 14.271 -5.477 1.00 53.42 C ATOM 534 C ILE A 29 3.464 14.817 -5.906 1.00 44.34 C ATOM 535 O ILE A 29 3.607 16.008 -6.185 1.00 51.14 O ATOM 536 CB ILE A 29 2.103 14.078 -3.949 1.00 52.12 C ATOM 537 CG1 ILE A 29 0.734 13.584 -3.479 1.00 34.02 C ATOM 538 CG2 ILE A 29 2.472 15.379 -3.250 1.00 75.52 C ATOM 539 CD1 ILE A 29 0.779 12.839 -2.163 1.00 44.42 C ATOM 0 H ILE A 29 1.524 12.259 -5.560 1.00 2.41 H new ATOM 0 HA ILE A 29 1.330 14.986 -5.747 1.00 53.42 H new ATOM 0 HB ILE A 29 2.848 13.325 -3.690 1.00 52.12 H new ATOM 0 HG12 ILE A 29 0.063 14.437 -3.381 1.00 34.02 H new ATOM 0 HG13 ILE A 29 0.311 12.931 -4.242 1.00 34.02 H new ATOM 0 HG21 ILE A 29 2.465 15.227 -2.171 1.00 75.52 H new ATOM 0 HG22 ILE A 29 3.467 15.692 -3.566 1.00 75.52 H new ATOM 0 HG23 ILE A 29 1.748 16.151 -3.512 1.00 75.52 H new ATOM 0 HD11 ILE A 29 -0.227 12.518 -1.892 1.00 44.42 H new ATOM 0 HD12 ILE A 29 1.424 11.966 -2.261 1.00 44.42 H new ATOM 0 HD13 ILE A 29 1.172 13.495 -1.387 1.00 44.42 H new ATOM 551 N VAL A 30 4.459 13.938 -5.960 1.00 1.04 N ATOM 552 CA VAL A 30 5.806 14.331 -6.358 1.00 63.51 C ATOM 553 C VAL A 30 5.815 14.909 -7.768 1.00 52.24 C ATOM 554 O VAL A 30 6.665 15.731 -8.108 1.00 54.32 O ATOM 555 CB VAL A 30 6.779 13.139 -6.298 1.00 71.31 C ATOM 556 CG1 VAL A 30 6.425 12.106 -7.356 1.00 62.33 C ATOM 557 CG2 VAL A 30 8.214 13.614 -6.464 1.00 23.33 C ATOM 0 H VAL A 30 4.358 12.949 -5.733 1.00 1.04 H new ATOM 0 HA VAL A 30 6.134 15.095 -5.653 1.00 63.51 H new ATOM 0 HB VAL A 30 6.687 12.667 -5.320 1.00 71.31 H new ATOM 0 HG11 VAL A 30 7.124 11.271 -7.298 1.00 62.33 H new ATOM 0 HG12 VAL A 30 5.411 11.743 -7.186 1.00 62.33 H new ATOM 0 HG13 VAL A 30 6.486 12.562 -8.344 1.00 62.33 H new ATOM 0 HG21 VAL A 30 8.888 12.759 -6.419 1.00 23.33 H new ATOM 0 HG22 VAL A 30 8.323 14.112 -7.428 1.00 23.33 H new ATOM 0 HG23 VAL A 30 8.461 14.313 -5.665 1.00 23.33 H new ATOM 567 N GLY A 31 4.863 14.474 -8.587 1.00 75.45 N ATOM 568 CA GLY A 31 4.777 14.959 -9.952 1.00 45.30 C ATOM 569 C GLY A 31 4.127 16.325 -10.043 1.00 2.22 C ATOM 570 O GLY A 31 4.288 17.035 -11.037 1.00 25.55 O ATOM 0 H GLY A 31 4.149 13.793 -8.329 1.00 75.45 H new ATOM 0 HA2 GLY A 31 5.778 15.007 -10.381 1.00 45.30 H new ATOM 0 HA3 GLY A 31 4.208 14.249 -10.551 1.00 45.30 H new ATOM 574 N LYS A 32 3.387 16.697 -9.003 1.00 71.51 N ATOM 575 CA LYS A 32 2.709 17.986 -8.968 1.00 35.33 C ATOM 576 C LYS A 32 3.681 19.121 -9.271 1.00 54.02 C ATOM 577 O LYS A 32 3.505 19.863 -10.239 1.00 34.44 O ATOM 578 CB LYS A 32 2.060 18.208 -7.600 1.00 34.32 C ATOM 579 CG LYS A 32 0.997 17.178 -7.256 1.00 54.14 C ATOM 580 CD LYS A 32 -0.401 17.714 -7.516 1.00 72.41 C ATOM 581 CE LYS A 32 -1.421 17.089 -6.575 1.00 1.10 C ATOM 582 NZ LYS A 32 -1.657 17.935 -5.373 1.00 32.22 N ATOM 0 H LYS A 32 3.242 16.122 -8.173 1.00 71.51 H new ATOM 0 HA LYS A 32 1.934 17.981 -9.734 1.00 35.33 H new ATOM 0 HB2 LYS A 32 2.834 18.189 -6.833 1.00 34.32 H new ATOM 0 HB3 LYS A 32 1.612 19.202 -7.577 1.00 34.32 H new ATOM 0 HG2 LYS A 32 1.158 16.276 -7.847 1.00 54.14 H new ATOM 0 HG3 LYS A 32 1.090 16.894 -6.208 1.00 54.14 H new ATOM 0 HD2 LYS A 32 -0.406 18.797 -7.392 1.00 72.41 H new ATOM 0 HD3 LYS A 32 -0.684 17.510 -8.549 1.00 72.41 H new ATOM 0 HE2 LYS A 32 -2.362 16.941 -7.105 1.00 1.10 H new ATOM 0 HE3 LYS A 32 -1.072 16.104 -6.263 1.00 1.10 H new ATOM 0 HZ1 LYS A 32 -2.358 17.475 -4.757 1.00 32.22 H new ATOM 0 HZ2 LYS A 32 -0.765 18.056 -4.853 1.00 32.22 H new ATOM 0 HZ3 LYS A 32 -2.014 18.866 -5.668 1.00 32.22 H new ATOM 596 N LYS A 33 4.709 19.251 -8.439 1.00 43.23 N ATOM 597 CA LYS A 33 5.712 20.294 -8.619 1.00 11.10 C ATOM 598 C LYS A 33 7.043 19.698 -9.065 1.00 25.54 C ATOM 599 O LYS A 33 8.059 19.840 -8.383 1.00 34.33 O ATOM 600 CB LYS A 33 5.902 21.078 -7.318 1.00 24.11 C ATOM 601 CG LYS A 33 6.740 22.333 -7.481 1.00 44.53 C ATOM 602 CD LYS A 33 7.850 22.401 -6.446 1.00 44.12 C ATOM 603 CE LYS A 33 7.394 23.121 -5.186 1.00 25.43 C ATOM 604 NZ LYS A 33 7.471 22.241 -3.987 1.00 2.23 N ATOM 0 H LYS A 33 4.869 18.647 -7.633 1.00 43.23 H new ATOM 0 HA LYS A 33 5.359 20.972 -9.396 1.00 11.10 H new ATOM 0 HB2 LYS A 33 4.924 21.353 -6.923 1.00 24.11 H new ATOM 0 HB3 LYS A 33 6.373 20.430 -6.579 1.00 24.11 H new ATOM 0 HG2 LYS A 33 7.172 22.355 -8.481 1.00 44.53 H new ATOM 0 HG3 LYS A 33 6.102 23.212 -7.390 1.00 44.53 H new ATOM 0 HD2 LYS A 33 8.175 21.392 -6.192 1.00 44.12 H new ATOM 0 HD3 LYS A 33 8.712 22.916 -6.869 1.00 44.12 H new ATOM 0 HE2 LYS A 33 8.012 24.005 -5.028 1.00 25.43 H new ATOM 0 HE3 LYS A 33 6.369 23.468 -5.317 1.00 25.43 H new ATOM 0 HZ1 LYS A 33 7.152 22.768 -3.149 1.00 2.23 H new ATOM 0 HZ2 LYS A 33 6.861 21.410 -4.127 1.00 2.23 H new ATOM 0 HZ3 LYS A 33 8.453 21.930 -3.847 1.00 2.23 H new ATOM 618 N LYS A 34 7.032 19.030 -10.214 1.00 1.14 N ATOM 619 CA LYS A 34 8.239 18.414 -10.752 1.00 41.43 C ATOM 620 C LYS A 34 9.056 19.425 -11.551 1.00 42.21 C ATOM 621 O LYS A 34 10.287 19.416 -11.510 1.00 12.14 O ATOM 622 CB LYS A 34 7.875 17.222 -11.640 1.00 31.54 C ATOM 623 CG LYS A 34 9.049 16.308 -11.942 1.00 61.12 C ATOM 624 CD LYS A 34 9.377 15.411 -10.759 1.00 71.34 C ATOM 625 CE LYS A 34 10.702 14.691 -10.956 1.00 34.14 C ATOM 626 NZ LYS A 34 10.512 13.232 -11.188 1.00 14.30 N ATOM 0 H LYS A 34 6.200 18.902 -10.790 1.00 1.14 H new ATOM 0 HA LYS A 34 8.843 18.065 -9.915 1.00 41.43 H new ATOM 0 HB2 LYS A 34 7.090 16.643 -11.153 1.00 31.54 H new ATOM 0 HB3 LYS A 34 7.462 17.592 -12.579 1.00 31.54 H new ATOM 0 HG2 LYS A 34 8.818 15.694 -12.812 1.00 61.12 H new ATOM 0 HG3 LYS A 34 9.922 16.908 -12.198 1.00 61.12 H new ATOM 0 HD2 LYS A 34 9.418 16.009 -9.848 1.00 71.34 H new ATOM 0 HD3 LYS A 34 8.581 14.679 -10.624 1.00 71.34 H new ATOM 0 HE2 LYS A 34 11.230 15.128 -11.804 1.00 34.14 H new ATOM 0 HE3 LYS A 34 11.330 14.840 -10.078 1.00 34.14 H new ATOM 0 HZ1 LYS A 34 11.438 12.778 -11.318 1.00 14.30 H new ATOM 0 HZ2 LYS A 34 10.031 12.810 -10.368 1.00 14.30 H new ATOM 0 HZ3 LYS A 34 9.934 13.088 -12.040 1.00 14.30 H new ATOM 640 N LYS A 35 8.364 20.297 -12.277 1.00 71.01 N ATOM 641 CA LYS A 35 9.024 21.316 -13.083 1.00 41.33 C ATOM 642 C LYS A 35 9.928 22.191 -12.221 1.00 45.11 C ATOM 643 O LYS A 35 9.470 22.834 -11.277 1.00 4.44 O ATOM 644 CB LYS A 35 7.985 22.185 -13.795 1.00 42.22 C ATOM 645 CG LYS A 35 8.292 22.420 -15.264 1.00 70.54 C ATOM 646 CD LYS A 35 9.408 23.434 -15.445 1.00 41.22 C ATOM 647 CE LYS A 35 8.979 24.580 -16.349 1.00 72.10 C ATOM 648 NZ LYS A 35 10.054 24.967 -17.303 1.00 4.30 N ATOM 0 H LYS A 35 7.345 20.318 -12.323 1.00 71.01 H new ATOM 0 HA LYS A 35 9.639 20.811 -13.828 1.00 41.33 H new ATOM 0 HB2 LYS A 35 7.007 21.712 -13.708 1.00 42.22 H new ATOM 0 HB3 LYS A 35 7.920 23.148 -13.288 1.00 42.22 H new ATOM 0 HG2 LYS A 35 8.576 21.478 -15.733 1.00 70.54 H new ATOM 0 HG3 LYS A 35 7.394 22.771 -15.773 1.00 70.54 H new ATOM 0 HD2 LYS A 35 9.705 23.828 -14.473 1.00 41.22 H new ATOM 0 HD3 LYS A 35 10.283 22.942 -15.870 1.00 41.22 H new ATOM 0 HE2 LYS A 35 8.088 24.290 -16.905 1.00 72.10 H new ATOM 0 HE3 LYS A 35 8.708 25.442 -15.739 1.00 72.10 H new ATOM 0 HZ1 LYS A 35 9.722 25.751 -17.901 1.00 4.30 H new ATOM 0 HZ2 LYS A 35 10.896 25.269 -16.773 1.00 4.30 H new ATOM 0 HZ3 LYS A 35 10.296 24.152 -17.903 1.00 4.30 H new ATOM 662 N LYS A 36 11.215 22.211 -12.552 1.00 42.51 N ATOM 663 CA LYS A 36 12.184 23.010 -11.810 1.00 31.31 C ATOM 664 C LYS A 36 11.828 24.491 -11.870 1.00 4.33 C ATOM 665 O LYS A 36 11.276 25.046 -10.918 1.00 64.44 O ATOM 666 CB LYS A 36 13.591 22.789 -12.369 1.00 63.14 C ATOM 667 CG LYS A 36 14.216 21.471 -11.945 1.00 34.40 C ATOM 668 CD LYS A 36 14.518 21.451 -10.457 1.00 25.44 C ATOM 669 CE LYS A 36 16.016 21.389 -10.194 1.00 14.45 C ATOM 670 NZ LYS A 36 16.362 21.892 -8.835 1.00 72.44 N ATOM 0 H LYS A 36 11.611 21.683 -13.329 1.00 42.51 H new ATOM 0 HA LYS A 36 12.159 22.691 -10.768 1.00 31.31 H new ATOM 0 HB2 LYS A 36 13.550 22.828 -13.458 1.00 63.14 H new ATOM 0 HB3 LYS A 36 14.234 23.607 -12.044 1.00 63.14 H new ATOM 0 HG2 LYS A 36 13.541 20.651 -12.191 1.00 34.40 H new ATOM 0 HG3 LYS A 36 15.136 21.306 -12.506 1.00 34.40 H new ATOM 0 HD2 LYS A 36 14.102 22.342 -9.988 1.00 25.44 H new ATOM 0 HD3 LYS A 36 14.031 20.591 -9.997 1.00 25.44 H new ATOM 0 HE2 LYS A 36 16.361 20.360 -10.299 1.00 14.45 H new ATOM 0 HE3 LYS A 36 16.541 21.980 -10.945 1.00 14.45 H new ATOM 0 HZ1 LYS A 36 17.391 21.833 -8.695 1.00 72.44 H new ATOM 0 HZ2 LYS A 36 16.056 22.882 -8.743 1.00 72.44 H new ATOM 0 HZ3 LYS A 36 15.881 21.313 -8.118 1.00 72.44 H new TER 684 LYS A 36