USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=8 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+ -130:sc= -0.618 (180deg=-0.891) 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+ 165:sc= -0.121 (180deg=-0.39) USER MOD Single : A 9 SER OG : rot -28:sc= 0.112 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot -30:sc= 0.158 USER MOD Single : A 18 ASN : amide:sc= -0.967 X(o=-0.97,f=-0.74) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 134:sc= -0.752 (180deg=-3.15!) 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+ -123:sc= -0.0959 (180deg=-1.09) 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+ -163:sc=-0.000179 (180deg=-0.0804) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.276 -27.433 -3.438 1.00 43.11 N ATOM 2 CA LYS A 1 0.861 -26.128 -3.155 1.00 60.31 C ATOM 3 C LYS A 1 -0.150 -25.219 -2.462 1.00 45.52 C ATOM 4 O LYS A 1 -0.224 -24.024 -2.749 1.00 61.01 O ATOM 5 CB LYS A 1 1.349 -25.473 -4.449 1.00 1.24 C ATOM 6 CG LYS A 1 2.131 -26.413 -5.349 1.00 74.52 C ATOM 7 CD LYS A 1 3.339 -25.724 -5.962 1.00 72.51 C ATOM 8 CE LYS A 1 3.568 -26.174 -7.397 1.00 61.20 C ATOM 9 NZ LYS A 1 3.955 -27.610 -7.474 1.00 1.33 N ATOM 0 H1 LYS A 1 0.913 -28.181 -3.096 1.00 43.11 H new ATOM 0 H2 LYS A 1 -0.642 -27.514 -2.956 1.00 43.11 H new ATOM 0 H3 LYS A 1 0.139 -27.537 -4.464 1.00 43.11 H new ATOM 0 HA LYS A 1 1.710 -26.275 -2.487 1.00 60.31 H new ATOM 0 HB2 LYS A 1 0.490 -25.089 -4.998 1.00 1.24 H new ATOM 0 HB3 LYS A 1 1.976 -24.617 -4.199 1.00 1.24 H new ATOM 0 HG2 LYS A 1 2.458 -27.280 -4.774 1.00 74.52 H new ATOM 0 HG3 LYS A 1 1.481 -26.783 -6.142 1.00 74.52 H new ATOM 0 HD2 LYS A 1 3.195 -24.644 -5.937 1.00 72.51 H new ATOM 0 HD3 LYS A 1 4.225 -25.941 -5.365 1.00 72.51 H new ATOM 0 HE2 LYS A 1 2.660 -26.011 -7.978 1.00 61.20 H new ATOM 0 HE3 LYS A 1 4.349 -25.563 -7.849 1.00 61.20 H new ATOM 0 HZ1 LYS A 1 4.102 -27.877 -8.468 1.00 1.33 H new ATOM 0 HZ2 LYS A 1 4.835 -27.761 -6.941 1.00 1.33 H new ATOM 0 HZ3 LYS A 1 3.199 -28.196 -7.066 1.00 1.33 H new ATOM 23 N LYS A 2 -0.924 -25.791 -1.547 1.00 41.01 N ATOM 24 CA LYS A 2 -1.928 -25.033 -0.811 1.00 32.23 C ATOM 25 C LYS A 2 -1.892 -25.380 0.674 1.00 42.11 C ATOM 26 O LYS A 2 -2.109 -26.529 1.059 1.00 15.54 O ATOM 27 CB LYS A 2 -3.323 -25.311 -1.377 1.00 1.03 C ATOM 28 CG LYS A 2 -4.430 -24.551 -0.666 1.00 23.55 C ATOM 29 CD LYS A 2 -5.164 -23.618 -1.614 1.00 31.24 C ATOM 30 CE LYS A 2 -6.645 -23.533 -1.276 1.00 41.11 C ATOM 31 NZ LYS A 2 -7.027 -22.176 -0.795 1.00 24.44 N ATOM 0 H LYS A 2 -0.875 -26.779 -1.297 1.00 41.01 H new ATOM 0 HA LYS A 2 -1.701 -23.973 -0.924 1.00 32.23 H new ATOM 0 HB2 LYS A 2 -3.336 -25.049 -2.435 1.00 1.03 H new ATOM 0 HB3 LYS A 2 -3.527 -26.380 -1.311 1.00 1.03 H new ATOM 0 HG2 LYS A 2 -5.136 -25.258 -0.231 1.00 23.55 H new ATOM 0 HG3 LYS A 2 -4.007 -23.975 0.157 1.00 23.55 H new ATOM 0 HD2 LYS A 2 -4.720 -22.624 -1.564 1.00 31.24 H new ATOM 0 HD3 LYS A 2 -5.043 -23.970 -2.639 1.00 31.24 H new ATOM 0 HE2 LYS A 2 -7.234 -23.785 -2.158 1.00 41.11 H new ATOM 0 HE3 LYS A 2 -6.886 -24.271 -0.511 1.00 41.11 H new ATOM 0 HZ1 LYS A 2 -8.043 -22.159 -0.575 1.00 24.44 H new ATOM 0 HZ2 LYS A 2 -6.484 -21.946 0.061 1.00 24.44 H new ATOM 0 HZ3 LYS A 2 -6.821 -21.475 -1.535 1.00 24.44 H new ATOM 45 N LYS A 3 -1.617 -24.379 1.504 1.00 54.01 N ATOM 46 CA LYS A 3 -1.555 -24.577 2.947 1.00 12.03 C ATOM 47 C LYS A 3 -2.389 -23.529 3.677 1.00 33.40 C ATOM 48 O LYS A 3 -3.439 -23.838 4.240 1.00 73.45 O ATOM 49 CB LYS A 3 -0.104 -24.515 3.429 1.00 10.13 C ATOM 50 CG LYS A 3 0.754 -25.664 2.927 1.00 53.13 C ATOM 51 CD LYS A 3 1.054 -26.661 4.033 1.00 32.01 C ATOM 52 CE LYS A 3 2.402 -27.334 3.828 1.00 42.34 C ATOM 53 NZ LYS A 3 2.346 -28.374 2.764 1.00 23.41 N ATOM 0 H LYS A 3 -1.434 -23.422 1.202 1.00 54.01 H new ATOM 0 HA LYS A 3 -1.965 -25.562 3.171 1.00 12.03 H new ATOM 0 HB2 LYS A 3 0.338 -23.573 3.103 1.00 10.13 H new ATOM 0 HB3 LYS A 3 -0.092 -24.513 4.519 1.00 10.13 H new ATOM 0 HG2 LYS A 3 0.243 -26.170 2.108 1.00 53.13 H new ATOM 0 HG3 LYS A 3 1.689 -25.273 2.525 1.00 53.13 H new ATOM 0 HD2 LYS A 3 1.044 -26.151 4.996 1.00 32.01 H new ATOM 0 HD3 LYS A 3 0.270 -27.417 4.065 1.00 32.01 H new ATOM 0 HE2 LYS A 3 3.146 -26.583 3.563 1.00 42.34 H new ATOM 0 HE3 LYS A 3 2.727 -27.789 4.764 1.00 42.34 H new ATOM 0 HZ1 LYS A 3 3.284 -28.809 2.654 1.00 23.41 H new ATOM 0 HZ2 LYS A 3 1.654 -29.104 3.028 1.00 23.41 H new ATOM 0 HZ3 LYS A 3 2.061 -27.936 1.865 1.00 23.41 H new ATOM 67 N LYS A 4 -1.915 -22.287 3.662 1.00 73.42 N ATOM 68 CA LYS A 4 -2.618 -21.193 4.319 1.00 50.41 C ATOM 69 C LYS A 4 -3.970 -20.940 3.659 1.00 40.50 C ATOM 70 O LYS A 4 -4.384 -21.680 2.767 1.00 44.14 O ATOM 71 CB LYS A 4 -1.772 -19.918 4.278 1.00 10.31 C ATOM 72 CG LYS A 4 -0.434 -20.053 4.987 1.00 55.12 C ATOM 73 CD LYS A 4 -0.605 -20.085 6.497 1.00 43.24 C ATOM 74 CE LYS A 4 0.724 -19.893 7.211 1.00 60.23 C ATOM 75 NZ LYS A 4 0.946 -18.473 7.600 1.00 71.13 N ATOM 0 H LYS A 4 -1.047 -22.014 3.202 1.00 73.42 H new ATOM 0 HA LYS A 4 -2.788 -21.476 5.358 1.00 50.41 H new ATOM 0 HB2 LYS A 4 -1.597 -19.641 3.238 1.00 10.31 H new ATOM 0 HB3 LYS A 4 -2.335 -19.104 4.734 1.00 10.31 H new ATOM 0 HG2 LYS A 4 0.064 -20.965 4.657 1.00 55.12 H new ATOM 0 HG3 LYS A 4 0.211 -19.219 4.710 1.00 55.12 H new ATOM 0 HD2 LYS A 4 -1.300 -19.303 6.802 1.00 43.24 H new ATOM 0 HD3 LYS A 4 -1.045 -21.037 6.795 1.00 43.24 H new ATOM 0 HE2 LYS A 4 0.752 -20.522 8.101 1.00 60.23 H new ATOM 0 HE3 LYS A 4 1.535 -20.223 6.562 1.00 60.23 H new ATOM 0 HZ1 LYS A 4 1.862 -18.385 8.084 1.00 71.13 H new ATOM 0 HZ2 LYS A 4 0.945 -17.876 6.749 1.00 71.13 H new ATOM 0 HZ3 LYS A 4 0.186 -18.165 8.240 1.00 71.13 H new ATOM 89 N ASP A 5 -4.652 -19.888 4.101 1.00 31.11 N ATOM 90 CA ASP A 5 -5.955 -19.536 3.552 1.00 60.15 C ATOM 91 C ASP A 5 -5.946 -18.113 3.001 1.00 62.20 C ATOM 92 O ASP A 5 -5.027 -17.338 3.267 1.00 35.33 O ATOM 93 CB ASP A 5 -7.039 -19.674 4.622 1.00 43.01 C ATOM 94 CG ASP A 5 -7.598 -21.082 4.701 1.00 55.34 C ATOM 95 OD1 ASP A 5 -8.476 -21.418 3.879 1.00 70.04 O ATOM 96 OD2 ASP A 5 -7.157 -21.846 5.584 1.00 52.33 O ATOM 0 H ASP A 5 -4.323 -19.265 4.838 1.00 31.11 H new ATOM 0 HA ASP A 5 -6.174 -20.223 2.734 1.00 60.15 H new ATOM 0 HB2 ASP A 5 -6.626 -19.395 5.591 1.00 43.01 H new ATOM 0 HB3 ASP A 5 -7.848 -18.976 4.407 1.00 43.01 H new ATOM 101 N LYS A 6 -6.975 -17.776 2.230 1.00 24.11 N ATOM 102 CA LYS A 6 -7.086 -16.447 1.641 1.00 73.53 C ATOM 103 C LYS A 6 -7.197 -15.379 2.724 1.00 20.23 C ATOM 104 O LYS A 6 -6.657 -14.282 2.583 1.00 54.11 O ATOM 105 CB LYS A 6 -8.304 -16.378 0.716 1.00 44.25 C ATOM 106 CG LYS A 6 -9.586 -16.876 1.359 1.00 40.43 C ATOM 107 CD LYS A 6 -10.622 -15.769 1.464 1.00 31.22 C ATOM 108 CE LYS A 6 -11.031 -15.256 0.093 1.00 53.45 C ATOM 109 NZ LYS A 6 -11.431 -16.363 -0.819 1.00 35.04 N ATOM 0 H LYS A 6 -7.744 -18.405 1.999 1.00 24.11 H new ATOM 0 HA LYS A 6 -6.183 -16.258 1.060 1.00 73.53 H new ATOM 0 HB2 LYS A 6 -8.446 -15.347 0.393 1.00 44.25 H new ATOM 0 HB3 LYS A 6 -8.104 -16.967 -0.179 1.00 44.25 H new ATOM 0 HG2 LYS A 6 -9.991 -17.701 0.773 1.00 40.43 H new ATOM 0 HG3 LYS A 6 -9.368 -17.267 2.353 1.00 40.43 H new ATOM 0 HD2 LYS A 6 -11.501 -16.141 1.991 1.00 31.22 H new ATOM 0 HD3 LYS A 6 -10.219 -14.947 2.056 1.00 31.22 H new ATOM 0 HE2 LYS A 6 -11.860 -14.557 0.200 1.00 53.45 H new ATOM 0 HE3 LYS A 6 -10.202 -14.703 -0.349 1.00 53.45 H new ATOM 0 HZ1 LYS A 6 -11.936 -15.972 -1.639 1.00 35.04 H new ATOM 0 HZ2 LYS A 6 -10.582 -16.869 -1.144 1.00 35.04 H new ATOM 0 HZ3 LYS A 6 -12.054 -17.023 -0.311 1.00 35.04 H new ATOM 123 N TRP A 7 -7.897 -15.709 3.803 1.00 45.52 N ATOM 124 CA TRP A 7 -8.076 -14.777 4.911 1.00 73.54 C ATOM 125 C TRP A 7 -6.798 -14.655 5.733 1.00 22.41 C ATOM 126 O TRP A 7 -6.375 -13.554 6.081 1.00 41.20 O ATOM 127 CB TRP A 7 -9.231 -15.233 5.806 1.00 41.53 C ATOM 128 CG TRP A 7 -10.555 -15.248 5.104 1.00 20.22 C ATOM 129 CD1 TRP A 7 -11.437 -16.289 5.042 1.00 33.32 C ATOM 130 CD2 TRP A 7 -11.146 -14.176 4.363 1.00 3.51 C ATOM 131 NE1 TRP A 7 -12.541 -15.928 4.308 1.00 44.01 N ATOM 132 CE2 TRP A 7 -12.386 -14.635 3.880 1.00 31.31 C ATOM 133 CE3 TRP A 7 -10.748 -12.870 4.061 1.00 1.24 C ATOM 134 CZ2 TRP A 7 -13.229 -13.835 3.113 1.00 32.35 C ATOM 135 CZ3 TRP A 7 -11.586 -12.078 3.300 1.00 45.44 C ATOM 136 CH2 TRP A 7 -12.815 -12.561 2.834 1.00 60.41 C ATOM 0 H TRP A 7 -8.350 -16.614 3.935 1.00 45.52 H new ATOM 0 HA TRP A 7 -8.312 -13.798 4.494 1.00 73.54 H new ATOM 0 HB2 TRP A 7 -9.016 -16.233 6.183 1.00 41.53 H new ATOM 0 HB3 TRP A 7 -9.294 -14.573 6.671 1.00 41.53 H new ATOM 0 HD1 TRP A 7 -11.288 -17.255 5.502 1.00 33.32 H new ATOM 0 HE1 TRP A 7 -13.345 -16.525 4.113 1.00 44.01 H new ATOM 0 HE3 TRP A 7 -9.803 -12.487 4.416 1.00 1.24 H new ATOM 0 HZ2 TRP A 7 -14.176 -14.207 2.751 1.00 32.35 H new ATOM 0 HZ3 TRP A 7 -11.288 -11.068 3.060 1.00 45.44 H new ATOM 0 HH2 TRP A 7 -13.448 -11.916 2.243 1.00 60.41 H new ATOM 147 N ALA A 8 -6.186 -15.795 6.038 1.00 31.43 N ATOM 148 CA ALA A 8 -4.954 -15.816 6.817 1.00 12.12 C ATOM 149 C ALA A 8 -3.877 -14.957 6.163 1.00 31.13 C ATOM 150 O ALA A 8 -3.233 -14.141 6.823 1.00 32.25 O ATOM 151 CB ALA A 8 -4.461 -17.245 6.988 1.00 64.12 C ATOM 0 H ALA A 8 -6.523 -16.716 5.757 1.00 31.43 H new ATOM 0 HA ALA A 8 -5.168 -15.398 7.801 1.00 12.12 H new ATOM 0 HB1 ALA A 8 -3.540 -17.245 7.572 1.00 64.12 H new ATOM 0 HB2 ALA A 8 -5.219 -17.832 7.506 1.00 64.12 H new ATOM 0 HB3 ALA A 8 -4.270 -17.684 6.009 1.00 64.12 H new ATOM 157 N SER A 9 -3.685 -15.146 4.862 1.00 70.45 N ATOM 158 CA SER A 9 -2.682 -14.392 4.119 1.00 51.11 C ATOM 159 C SER A 9 -3.055 -12.915 4.049 1.00 51.42 C ATOM 160 O SER A 9 -2.187 -12.046 3.956 1.00 65.01 O ATOM 161 CB SER A 9 -2.529 -14.958 2.706 1.00 35.43 C ATOM 162 OG SER A 9 -3.696 -14.726 1.935 1.00 22.03 O ATOM 0 H SER A 9 -4.211 -15.815 4.300 1.00 70.45 H new ATOM 0 HA SER A 9 -1.731 -14.485 4.644 1.00 51.11 H new ATOM 0 HB2 SER A 9 -1.669 -14.499 2.218 1.00 35.43 H new ATOM 0 HB3 SER A 9 -2.331 -16.029 2.759 1.00 35.43 H new ATOM 0 HG SER A 9 -4.476 -14.683 2.527 1.00 22.03 H new ATOM 168 N LEU A 10 -4.354 -12.636 4.096 1.00 65.25 N ATOM 169 CA LEU A 10 -4.844 -11.263 4.037 1.00 34.10 C ATOM 170 C LEU A 10 -4.177 -10.401 5.104 1.00 52.30 C ATOM 171 O LEU A 10 -4.009 -9.195 4.925 1.00 13.01 O ATOM 172 CB LEU A 10 -6.363 -11.235 4.219 1.00 60.51 C ATOM 173 CG LEU A 10 -7.073 -9.969 3.741 1.00 4.14 C ATOM 174 CD1 LEU A 10 -8.554 -10.236 3.526 1.00 71.11 C ATOM 175 CD2 LEU A 10 -6.873 -8.837 4.739 1.00 12.42 C ATOM 0 H LEU A 10 -5.086 -13.342 4.175 1.00 65.25 H new ATOM 0 HA LEU A 10 -4.594 -10.855 3.058 1.00 34.10 H new ATOM 0 HB2 LEU A 10 -6.788 -12.088 3.689 1.00 60.51 H new ATOM 0 HB3 LEU A 10 -6.585 -11.374 5.277 1.00 60.51 H new ATOM 0 HG LEU A 10 -6.637 -9.669 2.788 1.00 4.14 H new ATOM 0 HD11 LEU A 10 -9.043 -9.323 3.186 1.00 71.11 H new ATOM 0 HD12 LEU A 10 -8.678 -11.016 2.774 1.00 71.11 H new ATOM 0 HD13 LEU A 10 -9.005 -10.561 4.464 1.00 71.11 H new ATOM 0 HD21 LEU A 10 -7.385 -7.943 4.383 1.00 12.42 H new ATOM 0 HD22 LEU A 10 -7.282 -9.128 5.706 1.00 12.42 H new ATOM 0 HD23 LEU A 10 -5.808 -8.628 4.843 1.00 12.42 H new ATOM 187 N TRP A 11 -3.797 -11.028 6.212 1.00 51.25 N ATOM 188 CA TRP A 11 -3.145 -10.318 7.306 1.00 11.21 C ATOM 189 C TRP A 11 -1.703 -9.975 6.951 1.00 31.21 C ATOM 190 O TRP A 11 -1.175 -8.950 7.381 1.00 64.33 O ATOM 191 CB TRP A 11 -3.184 -11.160 8.582 1.00 61.11 C ATOM 192 CG TRP A 11 -4.472 -11.906 8.763 1.00 24.22 C ATOM 193 CD1 TRP A 11 -4.622 -13.178 9.234 1.00 31.23 C ATOM 194 CD2 TRP A 11 -5.789 -11.424 8.475 1.00 64.13 C ATOM 195 NE1 TRP A 11 -5.954 -13.518 9.256 1.00 3.21 N ATOM 196 CE2 TRP A 11 -6.689 -12.458 8.796 1.00 72.14 C ATOM 197 CE3 TRP A 11 -6.294 -10.220 7.978 1.00 53.02 C ATOM 198 CZ2 TRP A 11 -8.066 -12.322 8.634 1.00 52.32 C ATOM 199 CZ3 TRP A 11 -7.661 -10.086 7.818 1.00 25.11 C ATOM 200 CH2 TRP A 11 -8.533 -11.132 8.146 1.00 73.01 C ATOM 0 H TRP A 11 -3.929 -12.026 6.376 1.00 51.25 H new ATOM 0 HA TRP A 11 -3.687 -9.388 7.476 1.00 11.21 H new ATOM 0 HB2 TRP A 11 -2.359 -11.873 8.564 1.00 61.11 H new ATOM 0 HB3 TRP A 11 -3.025 -10.510 9.443 1.00 61.11 H new ATOM 0 HD1 TRP A 11 -3.813 -13.823 9.544 1.00 31.23 H new ATOM 0 HE1 TRP A 11 -6.333 -14.413 9.565 1.00 3.21 H new ATOM 0 HE3 TRP A 11 -5.629 -9.408 7.723 1.00 53.02 H new ATOM 0 HZ2 TRP A 11 -8.741 -13.127 8.885 1.00 52.32 H new ATOM 0 HZ3 TRP A 11 -8.063 -9.160 7.434 1.00 25.11 H new ATOM 0 HH2 TRP A 11 -9.596 -10.996 8.011 1.00 73.01 H new ATOM 211 N ASN A 12 -1.070 -10.840 6.164 1.00 30.32 N ATOM 212 CA ASN A 12 0.312 -10.629 5.752 1.00 23.25 C ATOM 213 C ASN A 12 0.381 -9.755 4.504 1.00 55.32 C ATOM 214 O ASN A 12 1.394 -9.106 4.243 1.00 73.01 O ATOM 215 CB ASN A 12 0.999 -11.971 5.487 1.00 72.12 C ATOM 216 CG ASN A 12 1.343 -12.707 6.766 1.00 20.42 C ATOM 217 OD1 ASN A 12 2.482 -12.667 7.232 1.00 3.21 O ATOM 218 ND2 ASN A 12 0.357 -13.386 7.341 1.00 1.12 N ATOM 0 H ASN A 12 -1.493 -11.693 5.799 1.00 30.32 H new ATOM 0 HA ASN A 12 0.831 -10.117 6.562 1.00 23.25 H new ATOM 0 HB2 ASN A 12 0.347 -12.595 4.876 1.00 72.12 H new ATOM 0 HB3 ASN A 12 1.910 -11.803 4.912 1.00 72.12 H new ATOM 0 HD21 ASN A 12 0.529 -13.902 8.204 1.00 1.12 H new ATOM 0 HD22 ASN A 12 -0.572 -13.391 6.920 1.00 1.12 H new ATOM 225 N TRP A 13 -0.704 -9.741 3.739 1.00 73.13 N ATOM 226 CA TRP A 13 -0.768 -8.945 2.518 1.00 61.13 C ATOM 227 C TRP A 13 -1.207 -7.517 2.822 1.00 63.20 C ATOM 228 O TRP A 13 -0.524 -6.558 2.460 1.00 44.22 O ATOM 229 CB TRP A 13 -1.732 -9.586 1.517 1.00 54.44 C ATOM 230 CG TRP A 13 -2.014 -8.720 0.326 1.00 43.20 C ATOM 231 CD1 TRP A 13 -1.101 -8.233 -0.566 1.00 14.00 C ATOM 232 CD2 TRP A 13 -3.292 -8.238 -0.100 1.00 15.13 C ATOM 233 NE1 TRP A 13 -1.737 -7.477 -1.522 1.00 34.24 N ATOM 234 CE2 TRP A 13 -3.081 -7.466 -1.259 1.00 42.11 C ATOM 235 CE3 TRP A 13 -4.595 -8.386 0.383 1.00 34.00 C ATOM 236 CZ2 TRP A 13 -4.125 -6.843 -1.939 1.00 21.32 C ATOM 237 CZ3 TRP A 13 -5.630 -7.768 -0.293 1.00 12.21 C ATOM 238 CH2 TRP A 13 -5.391 -7.005 -1.444 1.00 5.45 C ATOM 0 H TRP A 13 -1.551 -10.271 3.942 1.00 73.13 H new ATOM 0 HA TRP A 13 0.230 -8.913 2.081 1.00 61.13 H new ATOM 0 HB2 TRP A 13 -1.315 -10.534 1.177 1.00 54.44 H new ATOM 0 HB3 TRP A 13 -2.671 -9.814 2.022 1.00 54.44 H new ATOM 0 HD1 TRP A 13 -0.037 -8.415 -0.526 1.00 14.00 H new ATOM 0 HE1 TRP A 13 -1.282 -7.001 -2.301 1.00 34.24 H new ATOM 0 HE3 TRP A 13 -4.790 -8.973 1.269 1.00 34.00 H new ATOM 0 HZ2 TRP A 13 -3.942 -6.253 -2.825 1.00 21.32 H new ATOM 0 HZ3 TRP A 13 -6.641 -7.875 0.072 1.00 12.21 H new ATOM 0 HH2 TRP A 13 -6.222 -6.536 -1.950 1.00 5.45 H new ATOM 249 N PHE A 14 -2.348 -7.381 3.488 1.00 2.01 N ATOM 250 CA PHE A 14 -2.877 -6.069 3.839 1.00 14.40 C ATOM 251 C PHE A 14 -1.856 -5.268 4.643 1.00 20.44 C ATOM 252 O PHE A 14 -1.878 -4.038 4.645 1.00 73.02 O ATOM 253 CB PHE A 14 -4.172 -6.216 4.641 1.00 42.45 C ATOM 254 CG PHE A 14 -4.680 -4.918 5.202 1.00 65.25 C ATOM 255 CD1 PHE A 14 -4.987 -3.858 4.364 1.00 72.14 C ATOM 256 CD2 PHE A 14 -4.849 -4.758 6.568 1.00 31.22 C ATOM 257 CE1 PHE A 14 -5.455 -2.663 4.877 1.00 32.22 C ATOM 258 CE2 PHE A 14 -5.317 -3.565 7.087 1.00 61.23 C ATOM 259 CZ PHE A 14 -5.619 -2.517 6.241 1.00 45.33 C ATOM 0 H PHE A 14 -2.925 -8.164 3.796 1.00 2.01 H new ATOM 0 HA PHE A 14 -3.089 -5.531 2.915 1.00 14.40 H new ATOM 0 HB2 PHE A 14 -4.939 -6.651 4.001 1.00 42.45 H new ATOM 0 HB3 PHE A 14 -4.006 -6.916 5.460 1.00 42.45 H new ATOM 0 HD1 PHE A 14 -4.859 -3.967 3.297 1.00 72.14 H new ATOM 0 HD2 PHE A 14 -4.613 -5.574 7.235 1.00 31.22 H new ATOM 0 HE1 PHE A 14 -5.692 -1.845 4.213 1.00 32.22 H new ATOM 0 HE2 PHE A 14 -5.446 -3.453 8.153 1.00 61.23 H new ATOM 0 HZ PHE A 14 -5.983 -1.584 6.645 1.00 45.33 H new ATOM 269 N ASP A 15 -0.964 -5.977 5.326 1.00 32.35 N ATOM 270 CA ASP A 15 0.066 -5.335 6.135 1.00 55.33 C ATOM 271 C ASP A 15 1.166 -4.752 5.252 1.00 73.12 C ATOM 272 O ASP A 15 1.842 -3.797 5.635 1.00 41.00 O ATOM 273 CB ASP A 15 0.666 -6.334 7.125 1.00 71.44 C ATOM 274 CG ASP A 15 1.446 -5.655 8.233 1.00 54.12 C ATOM 275 OD1 ASP A 15 2.658 -5.416 8.045 1.00 12.14 O ATOM 276 OD2 ASP A 15 0.845 -5.362 9.287 1.00 0.22 O ATOM 0 H ASP A 15 -0.933 -6.996 5.336 1.00 32.35 H new ATOM 0 HA ASP A 15 -0.400 -4.521 6.691 1.00 55.33 H new ATOM 0 HB2 ASP A 15 -0.133 -6.933 7.562 1.00 71.44 H new ATOM 0 HB3 ASP A 15 1.323 -7.021 6.591 1.00 71.44 H new ATOM 281 N ILE A 16 1.338 -5.334 4.070 1.00 15.21 N ATOM 282 CA ILE A 16 2.355 -4.873 3.134 1.00 54.43 C ATOM 283 C ILE A 16 1.833 -3.724 2.276 1.00 20.33 C ATOM 284 O ILE A 16 2.572 -2.798 1.942 1.00 4.24 O ATOM 285 CB ILE A 16 2.829 -6.012 2.211 1.00 31.12 C ATOM 286 CG1 ILE A 16 3.399 -7.165 3.040 1.00 12.32 C ATOM 287 CG2 ILE A 16 3.868 -5.498 1.226 1.00 52.31 C ATOM 288 CD1 ILE A 16 3.447 -8.479 2.294 1.00 4.14 C ATOM 0 H ILE A 16 0.786 -6.125 3.738 1.00 15.21 H new ATOM 0 HA ILE A 16 3.198 -4.525 3.731 1.00 54.43 H new ATOM 0 HB ILE A 16 1.973 -6.382 1.647 1.00 31.12 H new ATOM 0 HG12 ILE A 16 4.406 -6.904 3.366 1.00 12.32 H new ATOM 0 HG13 ILE A 16 2.795 -7.289 3.939 1.00 12.32 H new ATOM 0 HG21 ILE A 16 4.193 -6.314 0.581 1.00 52.31 H new ATOM 0 HG22 ILE A 16 3.432 -4.706 0.617 1.00 52.31 H new ATOM 0 HG23 ILE A 16 4.725 -5.105 1.773 1.00 52.31 H new ATOM 0 HD11 ILE A 16 3.862 -9.251 2.943 1.00 4.14 H new ATOM 0 HD12 ILE A 16 2.439 -8.763 1.991 1.00 4.14 H new ATOM 0 HD13 ILE A 16 4.075 -8.372 1.409 1.00 4.14 H new ATOM 300 N THR A 17 0.552 -3.790 1.925 1.00 64.22 N ATOM 301 CA THR A 17 -0.070 -2.756 1.108 1.00 62.04 C ATOM 302 C THR A 17 -0.567 -1.601 1.968 1.00 53.32 C ATOM 303 O THR A 17 -0.842 -0.513 1.464 1.00 2.42 O ATOM 304 CB THR A 17 -1.249 -3.319 0.291 1.00 11.43 C ATOM 305 OG1 THR A 17 -1.699 -2.343 -0.655 1.00 35.34 O ATOM 306 CG2 THR A 17 -2.399 -3.715 1.206 1.00 43.25 C ATOM 0 H THR A 17 -0.074 -4.549 2.194 1.00 64.22 H new ATOM 0 HA THR A 17 0.695 -2.391 0.423 1.00 62.04 H new ATOM 0 HB THR A 17 -0.905 -4.207 -0.240 1.00 11.43 H new ATOM 0 HG1 THR A 17 -1.543 -1.444 -0.297 1.00 35.34 H new ATOM 0 HG21 THR A 17 -3.220 -4.110 0.608 1.00 43.25 H new ATOM 0 HG22 THR A 17 -2.060 -4.478 1.906 1.00 43.25 H new ATOM 0 HG23 THR A 17 -2.741 -2.841 1.760 1.00 43.25 H new ATOM 314 N ASN A 18 -0.681 -1.844 3.270 1.00 73.54 N ATOM 315 CA ASN A 18 -1.146 -0.823 4.201 1.00 20.32 C ATOM 316 C ASN A 18 -0.367 0.475 4.018 1.00 5.13 C ATOM 317 O ASN A 18 -0.950 1.533 3.779 1.00 10.22 O ATOM 318 CB ASN A 18 -1.007 -1.317 5.643 1.00 42.52 C ATOM 319 CG ASN A 18 -2.313 -1.239 6.409 1.00 11.12 C ATOM 320 OD1 ASN A 18 -2.750 -2.218 7.013 1.00 35.32 O ATOM 321 ND2 ASN A 18 -2.943 -0.070 6.388 1.00 70.13 N ATOM 0 H ASN A 18 -0.458 -2.740 3.704 1.00 73.54 H new ATOM 0 HA ASN A 18 -2.197 -0.627 3.991 1.00 20.32 H new ATOM 0 HB2 ASN A 18 -0.653 -2.348 5.638 1.00 42.52 H new ATOM 0 HB3 ASN A 18 -0.252 -0.722 6.157 1.00 42.52 H new ATOM 0 HD21 ASN A 18 -3.826 0.042 6.886 1.00 70.13 H new ATOM 0 HD22 ASN A 18 -2.544 0.715 5.874 1.00 70.13 H new ATOM 328 N TRP A 19 0.953 0.387 4.131 1.00 22.32 N ATOM 329 CA TRP A 19 1.814 1.555 3.978 1.00 71.01 C ATOM 330 C TRP A 19 2.073 1.850 2.505 1.00 73.04 C ATOM 331 O TRP A 19 2.245 3.005 2.113 1.00 12.41 O ATOM 332 CB TRP A 19 3.140 1.336 4.707 1.00 11.33 C ATOM 333 CG TRP A 19 4.087 0.445 3.963 1.00 24.13 C ATOM 334 CD1 TRP A 19 3.888 -0.864 3.627 1.00 45.14 C ATOM 335 CD2 TRP A 19 5.383 0.797 3.464 1.00 73.22 C ATOM 336 NE1 TRP A 19 4.982 -1.347 2.950 1.00 64.12 N ATOM 337 CE2 TRP A 19 5.913 -0.347 2.836 1.00 71.20 C ATOM 338 CE3 TRP A 19 6.146 1.967 3.486 1.00 73.14 C ATOM 339 CZ2 TRP A 19 7.169 -0.353 2.237 1.00 21.42 C ATOM 340 CZ3 TRP A 19 7.393 1.960 2.891 1.00 32.30 C ATOM 341 CH2 TRP A 19 7.895 0.807 2.273 1.00 53.13 C ATOM 0 H TRP A 19 1.451 -0.481 4.328 1.00 22.32 H new ATOM 0 HA TRP A 19 1.303 2.412 4.417 1.00 71.01 H new ATOM 0 HB2 TRP A 19 3.617 2.301 4.876 1.00 11.33 H new ATOM 0 HB3 TRP A 19 2.940 0.904 5.687 1.00 11.33 H new ATOM 0 HD1 TRP A 19 3.001 -1.435 3.859 1.00 45.14 H new ATOM 0 HE1 TRP A 19 5.085 -2.296 2.590 1.00 64.12 H new ATOM 0 HE3 TRP A 19 5.768 2.861 3.960 1.00 73.14 H new ATOM 0 HZ2 TRP A 19 7.557 -1.241 1.761 1.00 21.42 H new ATOM 0 HZ3 TRP A 19 7.991 2.859 2.902 1.00 32.30 H new ATOM 0 HH2 TRP A 19 8.873 0.834 1.816 1.00 53.13 H new ATOM 352 N LEU A 20 2.098 0.800 1.691 1.00 42.21 N ATOM 353 CA LEU A 20 2.336 0.949 0.259 1.00 32.20 C ATOM 354 C LEU A 20 1.264 1.823 -0.384 1.00 4.10 C ATOM 355 O LEU A 20 1.471 2.385 -1.459 1.00 55.21 O ATOM 356 CB LEU A 20 2.363 -0.423 -0.417 1.00 74.25 C ATOM 357 CG LEU A 20 3.621 -0.750 -1.223 1.00 44.32 C ATOM 358 CD1 LEU A 20 3.464 -2.080 -1.943 1.00 74.13 C ATOM 359 CD2 LEU A 20 3.924 0.364 -2.215 1.00 12.40 C ATOM 0 H LEU A 20 1.957 -0.163 1.997 1.00 42.21 H new ATOM 0 HA LEU A 20 3.303 1.434 0.125 1.00 32.20 H new ATOM 0 HB2 LEU A 20 2.239 -1.187 0.351 1.00 74.25 H new ATOM 0 HB3 LEU A 20 1.501 -0.496 -1.081 1.00 74.25 H new ATOM 0 HG LEU A 20 4.460 -0.832 -0.532 1.00 44.32 H new ATOM 0 HD11 LEU A 20 4.369 -2.295 -2.511 1.00 74.13 H new ATOM 0 HD12 LEU A 20 3.297 -2.872 -1.213 1.00 74.13 H new ATOM 0 HD13 LEU A 20 2.613 -2.028 -2.622 1.00 74.13 H new ATOM 0 HD21 LEU A 20 4.822 0.114 -2.780 1.00 12.40 H new ATOM 0 HD22 LEU A 20 3.085 0.479 -2.901 1.00 12.40 H new ATOM 0 HD23 LEU A 20 4.082 1.298 -1.676 1.00 12.40 H new ATOM 371 N TRP A 21 0.122 1.936 0.284 1.00 71.30 N ATOM 372 CA TRP A 21 -0.982 2.745 -0.221 1.00 31.11 C ATOM 373 C TRP A 21 -0.564 4.203 -0.372 1.00 4.23 C ATOM 374 O TRP A 21 -0.907 4.859 -1.356 1.00 4.34 O ATOM 375 CB TRP A 21 -2.188 2.642 0.715 1.00 44.33 C ATOM 376 CG TRP A 21 -3.398 3.365 0.206 1.00 0.35 C ATOM 377 CD1 TRP A 21 -4.486 2.813 -0.406 1.00 61.52 C ATOM 378 CD2 TRP A 21 -3.641 4.775 0.266 1.00 32.00 C ATOM 379 NE1 TRP A 21 -5.391 3.793 -0.732 1.00 13.12 N ATOM 380 CE2 TRP A 21 -4.897 5.006 -0.329 1.00 72.13 C ATOM 381 CE3 TRP A 21 -2.922 5.864 0.766 1.00 62.34 C ATOM 382 CZ2 TRP A 21 -5.446 6.281 -0.437 1.00 3.10 C ATOM 383 CZ3 TRP A 21 -3.468 7.129 0.656 1.00 24.33 C ATOM 384 CH2 TRP A 21 -4.719 7.329 0.060 1.00 71.35 C ATOM 0 H TRP A 21 -0.064 1.478 1.176 1.00 71.30 H new ATOM 0 HA TRP A 21 -1.260 2.362 -1.203 1.00 31.11 H new ATOM 0 HB2 TRP A 21 -2.436 1.591 0.861 1.00 44.33 H new ATOM 0 HB3 TRP A 21 -1.917 3.044 1.691 1.00 44.33 H new ATOM 0 HD1 TRP A 21 -4.616 1.759 -0.605 1.00 61.52 H new ATOM 0 HE1 TRP A 21 -6.286 3.642 -1.198 1.00 13.12 H new ATOM 0 HE3 TRP A 21 -1.957 5.720 1.230 1.00 62.34 H new ATOM 0 HZ2 TRP A 21 -6.411 6.438 -0.896 1.00 3.10 H new ATOM 0 HZ3 TRP A 21 -2.920 7.978 1.037 1.00 24.33 H new ATOM 0 HH2 TRP A 21 -5.118 8.330 -0.009 1.00 71.35 H new ATOM 395 N TYR A 22 0.180 4.705 0.609 1.00 43.43 N ATOM 396 CA TYR A 22 0.643 6.087 0.585 1.00 4.15 C ATOM 397 C TYR A 22 1.653 6.305 -0.538 1.00 71.21 C ATOM 398 O TYR A 22 1.654 7.347 -1.192 1.00 44.24 O ATOM 399 CB TYR A 22 1.272 6.459 1.929 1.00 33.23 C ATOM 400 CG TYR A 22 0.745 7.753 2.507 1.00 51.44 C ATOM 401 CD1 TYR A 22 0.511 8.855 1.693 1.00 33.12 C ATOM 402 CD2 TYR A 22 0.482 7.874 3.865 1.00 53.10 C ATOM 403 CE1 TYR A 22 0.031 10.040 2.216 1.00 34.23 C ATOM 404 CE2 TYR A 22 0.000 9.055 4.398 1.00 72.23 C ATOM 405 CZ TYR A 22 -0.224 10.135 3.569 1.00 63.23 C ATOM 406 OH TYR A 22 -0.704 11.313 4.094 1.00 2.12 O ATOM 0 H TYR A 22 0.475 4.175 1.429 1.00 43.43 H new ATOM 0 HA TYR A 22 -0.219 6.729 0.403 1.00 4.15 H new ATOM 0 HB2 TYR A 22 1.092 5.653 2.640 1.00 33.23 H new ATOM 0 HB3 TYR A 22 2.352 6.539 1.805 1.00 33.23 H new ATOM 0 HD1 TYR A 22 0.708 8.784 0.633 1.00 33.12 H new ATOM 0 HD2 TYR A 22 0.657 7.031 4.516 1.00 53.10 H new ATOM 0 HE1 TYR A 22 -0.144 10.887 1.570 1.00 34.23 H new ATOM 0 HE2 TYR A 22 -0.200 9.132 5.457 1.00 72.23 H new ATOM 0 HH TYR A 22 -0.831 11.213 5.061 1.00 2.12 H new ATOM 416 N ILE A 23 2.509 5.312 -0.755 1.00 61.10 N ATOM 417 CA ILE A 23 3.523 5.393 -1.800 1.00 12.12 C ATOM 418 C ILE A 23 2.903 5.777 -3.139 1.00 74.35 C ATOM 419 O ILE A 23 3.338 6.728 -3.788 1.00 54.43 O ATOM 420 CB ILE A 23 4.275 4.059 -1.959 1.00 35.53 C ATOM 421 CG1 ILE A 23 5.352 3.923 -0.881 1.00 41.31 C ATOM 422 CG2 ILE A 23 4.891 3.960 -3.347 1.00 42.31 C ATOM 423 CD1 ILE A 23 4.794 3.806 0.520 1.00 53.13 C ATOM 0 H ILE A 23 2.521 4.443 -0.222 1.00 61.10 H new ATOM 0 HA ILE A 23 4.230 6.165 -1.495 1.00 12.12 H new ATOM 0 HB ILE A 23 3.564 3.242 -1.840 1.00 35.53 H new ATOM 0 HG12 ILE A 23 5.960 3.044 -1.096 1.00 41.31 H new ATOM 0 HG13 ILE A 23 6.014 4.788 -0.929 1.00 41.31 H new ATOM 0 HG21 ILE A 23 5.419 3.011 -3.444 1.00 42.31 H new ATOM 0 HG22 ILE A 23 4.104 4.016 -4.099 1.00 42.31 H new ATOM 0 HG23 ILE A 23 5.592 4.782 -3.494 1.00 42.31 H new ATOM 0 HD11 ILE A 23 5.614 3.713 1.232 1.00 53.13 H new ATOM 0 HD12 ILE A 23 4.210 4.696 0.754 1.00 53.13 H new ATOM 0 HD13 ILE A 23 4.156 2.925 0.585 1.00 53.13 H new ATOM 435 N LYS A 24 1.881 5.031 -3.547 1.00 53.21 N ATOM 436 CA LYS A 24 1.197 5.294 -4.808 1.00 33.33 C ATOM 437 C LYS A 24 0.746 6.748 -4.889 1.00 43.54 C ATOM 438 O LYS A 24 0.705 7.337 -5.971 1.00 33.22 O ATOM 439 CB LYS A 24 -0.010 4.366 -4.960 1.00 12.13 C ATOM 440 CG LYS A 24 0.264 3.148 -5.824 1.00 73.22 C ATOM 441 CD LYS A 24 1.256 2.207 -5.163 1.00 23.24 C ATOM 442 CE LYS A 24 0.550 1.132 -4.349 1.00 53.41 C ATOM 443 NZ LYS A 24 1.275 -0.167 -4.399 1.00 73.10 N ATOM 0 H LYS A 24 1.508 4.240 -3.022 1.00 53.21 H new ATOM 0 HA LYS A 24 1.899 5.104 -5.620 1.00 33.33 H new ATOM 0 HB2 LYS A 24 -0.330 4.035 -3.972 1.00 12.13 H new ATOM 0 HB3 LYS A 24 -0.838 4.928 -5.392 1.00 12.13 H new ATOM 0 HG2 LYS A 24 -0.670 2.619 -6.014 1.00 73.22 H new ATOM 0 HG3 LYS A 24 0.653 3.467 -6.791 1.00 73.22 H new ATOM 0 HD2 LYS A 24 1.877 1.738 -5.926 1.00 23.24 H new ATOM 0 HD3 LYS A 24 1.922 2.776 -4.515 1.00 23.24 H new ATOM 0 HE2 LYS A 24 0.463 1.460 -3.313 1.00 53.41 H new ATOM 0 HE3 LYS A 24 -0.463 0.997 -4.727 1.00 53.41 H new ATOM 0 HZ1 LYS A 24 1.343 -0.564 -3.440 1.00 73.10 H new ATOM 0 HZ2 LYS A 24 0.758 -0.830 -5.012 1.00 73.10 H new ATOM 0 HZ3 LYS A 24 2.231 -0.017 -4.780 1.00 73.10 H new ATOM 457 N LEU A 25 0.411 7.325 -3.740 1.00 71.31 N ATOM 458 CA LEU A 25 -0.034 8.712 -3.681 1.00 14.32 C ATOM 459 C LEU A 25 1.146 9.670 -3.807 1.00 15.15 C ATOM 460 O LEU A 25 1.008 10.779 -4.325 1.00 63.32 O ATOM 461 CB LEU A 25 -0.781 8.974 -2.371 1.00 44.02 C ATOM 462 CG LEU A 25 -2.299 8.797 -2.418 1.00 34.34 C ATOM 463 CD1 LEU A 25 -2.934 9.859 -3.302 1.00 72.45 C ATOM 464 CD2 LEU A 25 -2.659 7.403 -2.911 1.00 41.22 C ATOM 0 H LEU A 25 0.439 6.853 -2.836 1.00 71.31 H new ATOM 0 HA LEU A 25 -0.709 8.886 -4.519 1.00 14.32 H new ATOM 0 HB2 LEU A 25 -0.381 8.306 -1.608 1.00 44.02 H new ATOM 0 HB3 LEU A 25 -0.564 9.993 -2.049 1.00 44.02 H new ATOM 0 HG LEU A 25 -2.690 8.915 -1.408 1.00 34.34 H new ATOM 0 HD11 LEU A 25 -4.014 9.717 -3.323 1.00 72.45 H new ATOM 0 HD12 LEU A 25 -2.706 10.848 -2.904 1.00 72.45 H new ATOM 0 HD13 LEU A 25 -2.537 9.775 -4.314 1.00 72.45 H new ATOM 0 HD21 LEU A 25 -3.743 7.295 -2.938 1.00 41.22 H new ATOM 0 HD22 LEU A 25 -2.255 7.256 -3.912 1.00 41.22 H new ATOM 0 HD23 LEU A 25 -2.237 6.658 -2.236 1.00 41.22 H new ATOM 476 N PHE A 26 2.307 9.234 -3.331 1.00 3.52 N ATOM 477 CA PHE A 26 3.514 10.052 -3.390 1.00 70.24 C ATOM 478 C PHE A 26 4.011 10.183 -4.827 1.00 21.31 C ATOM 479 O PHE A 26 4.563 11.213 -5.213 1.00 13.32 O ATOM 480 CB PHE A 26 4.610 9.447 -2.512 1.00 60.20 C ATOM 481 CG PHE A 26 5.955 10.087 -2.705 1.00 22.42 C ATOM 482 CD1 PHE A 26 6.080 11.465 -2.757 1.00 50.55 C ATOM 483 CD2 PHE A 26 7.094 9.309 -2.835 1.00 23.12 C ATOM 484 CE1 PHE A 26 7.316 12.057 -2.935 1.00 3.22 C ATOM 485 CE2 PHE A 26 8.333 9.895 -3.013 1.00 0.01 C ATOM 486 CZ PHE A 26 8.444 11.271 -3.064 1.00 12.11 C ATOM 0 H PHE A 26 2.438 8.319 -2.900 1.00 3.52 H new ATOM 0 HA PHE A 26 3.268 11.046 -3.017 1.00 70.24 H new ATOM 0 HB2 PHE A 26 4.319 9.540 -1.466 1.00 60.20 H new ATOM 0 HB3 PHE A 26 4.690 8.381 -2.727 1.00 60.20 H new ATOM 0 HD1 PHE A 26 5.201 12.085 -2.657 1.00 50.55 H new ATOM 0 HD2 PHE A 26 7.013 8.233 -2.797 1.00 23.12 H new ATOM 0 HE1 PHE A 26 7.400 13.133 -2.973 1.00 3.22 H new ATOM 0 HE2 PHE A 26 9.214 9.278 -3.112 1.00 0.01 H new ATOM 0 HZ PHE A 26 9.411 11.731 -3.204 1.00 12.11 H new ATOM 496 N ILE A 27 3.814 9.129 -5.613 1.00 41.11 N ATOM 497 CA ILE A 27 4.242 9.126 -7.007 1.00 33.25 C ATOM 498 C ILE A 27 3.520 10.205 -7.806 1.00 41.41 C ATOM 499 O ILE A 27 4.064 10.749 -8.766 1.00 44.43 O ATOM 500 CB ILE A 27 3.992 7.759 -7.669 1.00 33.53 C ATOM 501 CG1 ILE A 27 4.670 6.646 -6.865 1.00 50.33 C ATOM 502 CG2 ILE A 27 4.495 7.765 -9.104 1.00 72.22 C ATOM 503 CD1 ILE A 27 4.310 5.255 -7.337 1.00 21.33 C ATOM 0 H ILE A 27 3.361 8.267 -5.308 1.00 41.11 H new ATOM 0 HA ILE A 27 5.313 9.331 -7.009 1.00 33.25 H new ATOM 0 HB ILE A 27 2.919 7.570 -7.682 1.00 33.53 H new ATOM 0 HG12 ILE A 27 5.751 6.773 -6.924 1.00 50.33 H new ATOM 0 HG13 ILE A 27 4.394 6.747 -5.815 1.00 50.33 H new ATOM 0 HG21 ILE A 27 4.311 6.791 -9.558 1.00 72.22 H new ATOM 0 HG22 ILE A 27 3.970 8.535 -9.670 1.00 72.22 H new ATOM 0 HG23 ILE A 27 5.565 7.973 -9.114 1.00 72.22 H new ATOM 0 HD11 ILE A 27 4.826 4.517 -6.723 1.00 21.33 H new ATOM 0 HD12 ILE A 27 3.233 5.109 -7.251 1.00 21.33 H new ATOM 0 HD13 ILE A 27 4.611 5.135 -8.378 1.00 21.33 H new ATOM 515 N MET A 28 2.291 10.511 -7.402 1.00 20.15 N ATOM 516 CA MET A 28 1.495 11.527 -8.079 1.00 3.52 C ATOM 517 C MET A 28 1.805 12.916 -7.528 1.00 51.14 C ATOM 518 O MET A 28 2.123 13.836 -8.283 1.00 4.50 O ATOM 519 CB MET A 28 0.003 11.226 -7.924 1.00 23.44 C ATOM 520 CG MET A 28 -0.394 9.848 -8.429 1.00 24.21 C ATOM 521 SD MET A 28 -2.146 9.737 -8.837 1.00 33.40 S ATOM 522 CE MET A 28 -2.878 9.783 -7.202 1.00 63.21 C ATOM 0 H MET A 28 1.825 10.070 -6.609 1.00 20.15 H new ATOM 0 HA MET A 28 1.753 11.508 -9.138 1.00 3.52 H new ATOM 0 HB2 MET A 28 -0.269 11.311 -6.872 1.00 23.44 H new ATOM 0 HB3 MET A 28 -0.570 11.981 -8.463 1.00 23.44 H new ATOM 0 HG2 MET A 28 0.197 9.605 -9.312 1.00 24.21 H new ATOM 0 HG3 MET A 28 -0.154 9.104 -7.670 1.00 24.21 H new ATOM 0 HE1 MET A 28 -3.963 9.723 -7.287 1.00 63.21 H new ATOM 0 HE2 MET A 28 -2.513 8.940 -6.616 1.00 63.21 H new ATOM 0 HE3 MET A 28 -2.604 10.715 -6.707 1.00 63.21 H new ATOM 532 N ILE A 29 1.709 13.060 -6.211 1.00 53.10 N ATOM 533 CA ILE A 29 1.979 14.337 -5.561 1.00 12.01 C ATOM 534 C ILE A 29 3.330 14.897 -5.991 1.00 63.14 C ATOM 535 O ILE A 29 3.461 16.090 -6.267 1.00 70.22 O ATOM 536 CB ILE A 29 1.956 14.204 -4.027 1.00 74.42 C ATOM 537 CG1 ILE A 29 0.587 13.707 -3.558 1.00 22.44 C ATOM 538 CG2 ILE A 29 2.295 15.535 -3.374 1.00 70.35 C ATOM 539 CD1 ILE A 29 0.651 12.840 -2.318 1.00 50.41 C ATOM 0 H ILE A 29 1.446 12.309 -5.573 1.00 53.10 H new ATOM 0 HA ILE A 29 1.189 15.022 -5.870 1.00 12.01 H new ATOM 0 HB ILE A 29 2.709 13.474 -3.729 1.00 74.42 H new ATOM 0 HG12 ILE A 29 -0.054 14.566 -3.358 1.00 22.44 H new ATOM 0 HG13 ILE A 29 0.119 13.141 -4.364 1.00 22.44 H new ATOM 0 HG21 ILE A 29 2.274 15.424 -2.290 1.00 70.35 H new ATOM 0 HG22 ILE A 29 3.290 15.851 -3.688 1.00 70.35 H new ATOM 0 HG23 ILE A 29 1.564 16.285 -3.676 1.00 70.35 H new ATOM 0 HD11 ILE A 29 -0.355 12.524 -2.043 1.00 50.41 H new ATOM 0 HD12 ILE A 29 1.265 11.962 -2.519 1.00 50.41 H new ATOM 0 HD13 ILE A 29 1.089 13.409 -1.498 1.00 50.41 H new ATOM 551 N VAL A 30 4.335 14.028 -6.047 1.00 73.31 N ATOM 552 CA VAL A 30 5.677 14.434 -6.447 1.00 13.12 C ATOM 553 C VAL A 30 5.696 14.918 -7.892 1.00 65.14 C ATOM 554 O VAL A 30 6.497 15.778 -8.259 1.00 72.20 O ATOM 555 CB VAL A 30 6.684 13.280 -6.289 1.00 74.42 C ATOM 556 CG1 VAL A 30 6.379 12.166 -7.282 1.00 4.54 C ATOM 557 CG2 VAL A 30 8.107 13.786 -6.463 1.00 74.21 C ATOM 0 H VAL A 30 4.245 13.038 -5.820 1.00 73.31 H new ATOM 0 HA VAL A 30 5.970 15.252 -5.789 1.00 13.12 H new ATOM 0 HB VAL A 30 6.589 12.873 -5.282 1.00 74.42 H new ATOM 0 HG11 VAL A 30 7.101 11.359 -7.156 1.00 4.54 H new ATOM 0 HG12 VAL A 30 5.373 11.785 -7.104 1.00 4.54 H new ATOM 0 HG13 VAL A 30 6.444 12.556 -8.298 1.00 4.54 H new ATOM 0 HG21 VAL A 30 8.805 12.957 -6.348 1.00 74.21 H new ATOM 0 HG22 VAL A 30 8.220 14.220 -7.456 1.00 74.21 H new ATOM 0 HG23 VAL A 30 8.318 14.545 -5.709 1.00 74.21 H new ATOM 567 N GLY A 31 4.810 14.359 -8.710 1.00 22.31 N ATOM 568 CA GLY A 31 4.743 14.746 -10.107 1.00 54.10 C ATOM 569 C GLY A 31 4.000 16.051 -10.312 1.00 40.32 C ATOM 570 O GLY A 31 4.147 16.703 -11.347 1.00 34.34 O ATOM 0 H GLY A 31 4.137 13.645 -8.430 1.00 22.31 H new ATOM 0 HA2 GLY A 31 5.754 14.841 -10.503 1.00 54.10 H new ATOM 0 HA3 GLY A 31 4.250 13.958 -10.676 1.00 54.10 H new ATOM 574 N LYS A 32 3.199 16.436 -9.325 1.00 31.53 N ATOM 575 CA LYS A 32 2.429 17.672 -9.399 1.00 44.34 C ATOM 576 C LYS A 32 3.352 18.880 -9.528 1.00 14.23 C ATOM 577 O LYS A 32 2.978 19.902 -10.104 1.00 62.41 O ATOM 578 CB LYS A 32 1.544 17.822 -8.160 1.00 43.52 C ATOM 579 CG LYS A 32 0.460 16.763 -8.055 1.00 52.43 C ATOM 580 CD LYS A 32 -0.538 17.094 -6.958 1.00 21.03 C ATOM 581 CE LYS A 32 -1.462 15.921 -6.673 1.00 33.43 C ATOM 582 NZ LYS A 32 -2.896 16.322 -6.711 1.00 21.33 N ATOM 0 H LYS A 32 3.066 15.909 -8.462 1.00 31.53 H new ATOM 0 HA LYS A 32 1.796 17.624 -10.285 1.00 44.34 H new ATOM 0 HB2 LYS A 32 2.170 17.778 -7.269 1.00 43.52 H new ATOM 0 HB3 LYS A 32 1.078 18.807 -8.174 1.00 43.52 H new ATOM 0 HG2 LYS A 32 -0.061 16.678 -9.009 1.00 52.43 H new ATOM 0 HG3 LYS A 32 0.915 15.793 -7.853 1.00 52.43 H new ATOM 0 HD2 LYS A 32 -0.003 17.367 -6.048 1.00 21.03 H new ATOM 0 HD3 LYS A 32 -1.129 17.961 -7.252 1.00 21.03 H new ATOM 0 HE2 LYS A 32 -1.286 15.134 -7.406 1.00 33.43 H new ATOM 0 HE3 LYS A 32 -1.227 15.504 -5.694 1.00 33.43 H new ATOM 0 HZ1 LYS A 32 -3.493 15.494 -6.512 1.00 21.33 H new ATOM 0 HZ2 LYS A 32 -3.070 17.055 -5.995 1.00 21.33 H new ATOM 0 HZ3 LYS A 32 -3.127 16.697 -7.653 1.00 21.33 H new ATOM 596 N LYS A 33 4.559 18.756 -8.989 1.00 25.25 N ATOM 597 CA LYS A 33 5.538 19.836 -9.045 1.00 31.43 C ATOM 598 C LYS A 33 6.250 19.855 -10.393 1.00 5.24 C ATOM 599 O LYS A 33 6.162 20.829 -11.140 1.00 45.42 O ATOM 600 CB LYS A 33 6.561 19.684 -7.917 1.00 43.23 C ATOM 601 CG LYS A 33 6.182 20.428 -6.648 1.00 23.35 C ATOM 602 CD LYS A 33 7.378 20.604 -5.727 1.00 33.13 C ATOM 603 CE LYS A 33 8.188 21.837 -6.095 1.00 0.34 C ATOM 604 NZ LYS A 33 9.312 21.508 -7.015 1.00 0.33 N ATOM 0 H LYS A 33 4.884 17.918 -8.508 1.00 25.25 H new ATOM 0 HA LYS A 33 5.008 20.780 -8.921 1.00 31.43 H new ATOM 0 HB2 LYS A 33 6.680 18.625 -7.686 1.00 43.23 H new ATOM 0 HB3 LYS A 33 7.529 20.045 -8.265 1.00 43.23 H new ATOM 0 HG2 LYS A 33 5.773 21.405 -6.906 1.00 23.35 H new ATOM 0 HG3 LYS A 33 5.397 19.882 -6.126 1.00 23.35 H new ATOM 0 HD2 LYS A 33 7.035 20.687 -4.696 1.00 33.13 H new ATOM 0 HD3 LYS A 33 8.014 19.720 -5.781 1.00 33.13 H new ATOM 0 HE2 LYS A 33 7.536 22.572 -6.567 1.00 0.34 H new ATOM 0 HE3 LYS A 33 8.583 22.296 -5.189 1.00 0.34 H new ATOM 0 HZ1 LYS A 33 10.210 21.815 -6.590 1.00 0.33 H new ATOM 0 HZ2 LYS A 33 9.339 20.481 -7.177 1.00 0.33 H new ATOM 0 HZ3 LYS A 33 9.173 21.998 -7.922 1.00 0.33 H new ATOM 618 N LYS A 34 6.956 18.771 -10.700 1.00 12.34 N ATOM 619 CA LYS A 34 7.683 18.661 -11.960 1.00 14.25 C ATOM 620 C LYS A 34 6.719 18.488 -13.129 1.00 73.42 C ATOM 621 O LYS A 34 5.502 18.455 -12.946 1.00 32.45 O ATOM 622 CB LYS A 34 8.657 17.483 -11.908 1.00 62.14 C ATOM 623 CG LYS A 34 7.976 16.137 -11.723 1.00 45.44 C ATOM 624 CD LYS A 34 8.912 15.121 -11.090 1.00 51.25 C ATOM 625 CE LYS A 34 8.765 13.752 -11.736 1.00 64.12 C ATOM 626 NZ LYS A 34 9.374 12.678 -10.903 1.00 14.33 N ATOM 0 H LYS A 34 7.040 17.956 -10.093 1.00 12.34 H new ATOM 0 HA LYS A 34 8.246 19.582 -12.110 1.00 14.25 H new ATOM 0 HB2 LYS A 34 9.239 17.463 -12.830 1.00 62.14 H new ATOM 0 HB3 LYS A 34 9.361 17.640 -11.090 1.00 62.14 H new ATOM 0 HG2 LYS A 34 7.092 16.258 -11.097 1.00 45.44 H new ATOM 0 HG3 LYS A 34 7.634 15.766 -12.689 1.00 45.44 H new ATOM 0 HD2 LYS A 34 9.942 15.463 -11.189 1.00 51.25 H new ATOM 0 HD3 LYS A 34 8.702 15.046 -10.023 1.00 51.25 H new ATOM 0 HE2 LYS A 34 7.708 13.536 -11.892 1.00 64.12 H new ATOM 0 HE3 LYS A 34 9.237 13.761 -12.719 1.00 64.12 H new ATOM 0 HZ1 LYS A 34 9.253 11.760 -11.377 1.00 14.33 H new ATOM 0 HZ2 LYS A 34 10.388 12.871 -10.775 1.00 14.33 H new ATOM 0 HZ3 LYS A 34 8.907 12.652 -9.974 1.00 14.33 H new ATOM 640 N LYS A 35 7.272 18.377 -14.332 1.00 54.35 N ATOM 641 CA LYS A 35 6.462 18.205 -15.533 1.00 63.32 C ATOM 642 C LYS A 35 7.054 17.128 -16.437 1.00 73.12 C ATOM 643 O LYS A 35 8.236 17.169 -16.778 1.00 73.25 O ATOM 644 CB LYS A 35 6.357 19.526 -16.297 1.00 12.34 C ATOM 645 CG LYS A 35 5.018 19.726 -16.987 1.00 65.01 C ATOM 646 CD LYS A 35 4.066 20.542 -16.130 1.00 14.04 C ATOM 647 CE LYS A 35 2.707 19.869 -16.011 1.00 53.14 C ATOM 648 NZ LYS A 35 1.791 20.622 -15.110 1.00 61.14 N ATOM 0 H LYS A 35 8.277 18.403 -14.502 1.00 54.35 H new ATOM 0 HA LYS A 35 5.464 17.891 -15.226 1.00 63.32 H new ATOM 0 HB2 LYS A 35 6.526 20.351 -15.605 1.00 12.34 H new ATOM 0 HB3 LYS A 35 7.150 19.568 -17.043 1.00 12.34 H new ATOM 0 HG2 LYS A 35 5.171 20.229 -17.942 1.00 65.01 H new ATOM 0 HG3 LYS A 35 4.572 18.756 -17.206 1.00 65.01 H new ATOM 0 HD2 LYS A 35 4.494 20.678 -15.137 1.00 14.04 H new ATOM 0 HD3 LYS A 35 3.945 21.535 -16.563 1.00 14.04 H new ATOM 0 HE2 LYS A 35 2.256 19.785 -17.000 1.00 53.14 H new ATOM 0 HE3 LYS A 35 2.836 18.855 -15.632 1.00 53.14 H new ATOM 0 HZ1 LYS A 35 0.876 20.131 -15.056 1.00 61.14 H new ATOM 0 HZ2 LYS A 35 2.209 20.680 -14.160 1.00 61.14 H new ATOM 0 HZ3 LYS A 35 1.647 21.582 -15.484 1.00 61.14 H new ATOM 662 N LYS A 36 6.223 16.165 -16.825 1.00 4.33 N ATOM 663 CA LYS A 36 6.662 15.079 -17.693 1.00 71.20 C ATOM 664 C LYS A 36 7.304 15.624 -18.964 1.00 54.15 C ATOM 665 O LYS A 36 8.524 15.587 -19.121 1.00 23.14 O ATOM 666 CB LYS A 36 5.480 14.176 -18.052 1.00 20.13 C ATOM 667 CG LYS A 36 5.257 13.045 -17.063 1.00 21.42 C ATOM 668 CD LYS A 36 4.290 13.448 -15.963 1.00 35.34 C ATOM 669 CE LYS A 36 3.246 12.370 -15.715 1.00 23.20 C ATOM 670 NZ LYS A 36 2.291 12.251 -16.851 1.00 72.02 N ATOM 0 H LYS A 36 5.242 16.115 -16.551 1.00 4.33 H new ATOM 0 HA LYS A 36 7.407 14.494 -17.153 1.00 71.20 H new ATOM 0 HB2 LYS A 36 4.575 14.781 -18.109 1.00 20.13 H new ATOM 0 HB3 LYS A 36 5.644 13.754 -19.043 1.00 20.13 H new ATOM 0 HG2 LYS A 36 4.869 12.173 -17.588 1.00 21.42 H new ATOM 0 HG3 LYS A 36 6.210 12.753 -16.622 1.00 21.42 H new ATOM 0 HD2 LYS A 36 4.843 13.639 -15.043 1.00 35.34 H new ATOM 0 HD3 LYS A 36 3.795 14.380 -16.236 1.00 35.34 H new ATOM 0 HE2 LYS A 36 3.743 11.413 -15.557 1.00 23.20 H new ATOM 0 HE3 LYS A 36 2.697 12.599 -14.802 1.00 23.20 H new ATOM 0 HZ1 LYS A 36 1.445 11.731 -16.541 1.00 72.02 H new ATOM 0 HZ2 LYS A 36 2.015 13.200 -17.174 1.00 72.02 H new ATOM 0 HZ3 LYS A 36 2.745 11.738 -17.634 1.00 72.02 H new TER 684 LYS A 36