USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 250 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 ALA N :NH3+ 132:sc= 0.011 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -106:sc= -0.209 (180deg=-1.26) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 46:sc= 0.00616 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0251 K(o=-0.025,f=-1.7!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.440 0.782 -2.106 1.00 12.11 N ATOM 2 CA ALA A 1 0.862 0.168 -1.875 1.00 52.14 C ATOM 3 C ALA A 1 0.905 -1.253 -2.424 1.00 25.12 C ATOM 4 O ALA A 1 -0.067 -2.001 -2.312 1.00 21.21 O ATOM 5 CB ALA A 1 1.192 0.173 -0.390 1.00 2.33 C ATOM 0 H1 ALA A 1 -0.777 1.222 -1.226 1.00 12.11 H new ATOM 0 H2 ALA A 1 -0.355 1.508 -2.846 1.00 12.11 H new ATOM 0 H3 ALA A 1 -1.118 0.054 -2.411 1.00 12.11 H new ATOM 0 HA ALA A 1 1.612 0.756 -2.404 1.00 52.14 H new ATOM 0 HB1 ALA A 1 2.167 -0.288 -0.232 1.00 2.33 H new ATOM 0 HB2 ALA A 1 1.213 1.200 -0.026 1.00 2.33 H new ATOM 0 HB3 ALA A 1 0.432 -0.389 0.153 1.00 2.33 H new ATOM 13 N GLU A 2 2.036 -1.620 -3.019 1.00 50.00 N ATOM 14 CA GLU A 2 2.202 -2.953 -3.587 1.00 54.11 C ATOM 15 C GLU A 2 3.681 -3.313 -3.706 1.00 62.42 C ATOM 16 O GLU A 2 4.551 -2.446 -3.621 1.00 2.33 O ATOM 17 CB GLU A 2 1.535 -3.033 -4.962 1.00 32.40 C ATOM 18 CG GLU A 2 2.296 -2.297 -6.052 1.00 63.31 C ATOM 19 CD GLU A 2 1.390 -1.793 -7.158 1.00 50.54 C ATOM 20 OE1 GLU A 2 1.013 -2.603 -8.032 1.00 14.01 O1- ATOM 21 OE2 GLU A 2 1.058 -0.590 -7.150 1.00 43.45 O ATOM 0 H GLU A 2 2.850 -1.014 -3.120 1.00 50.00 H new ATOM 0 HA GLU A 2 1.724 -3.667 -2.917 1.00 54.11 H new ATOM 0 HB2 GLU A 2 1.432 -4.080 -5.246 1.00 32.40 H new ATOM 0 HB3 GLU A 2 0.528 -2.621 -4.892 1.00 32.40 H new ATOM 0 HG2 GLU A 2 2.829 -1.454 -5.612 1.00 63.31 H new ATOM 0 HG3 GLU A 2 3.047 -2.962 -6.478 1.00 63.31 H new ATOM 28 N CYS A 3 3.957 -4.598 -3.901 1.00 61.14 N ATOM 29 CA CYS A 3 5.329 -5.074 -4.031 1.00 54.52 C ATOM 30 C CYS A 3 5.509 -5.864 -5.324 1.00 4.43 C ATOM 31 O CYS A 3 4.546 -6.381 -5.890 1.00 45.13 O ATOM 32 CB CYS A 3 5.703 -5.946 -2.831 1.00 25.33 C ATOM 33 SG CYS A 3 4.858 -7.559 -2.792 1.00 61.41 S ATOM 0 H CYS A 3 3.249 -5.328 -3.972 1.00 61.14 H new ATOM 0 HA CYS A 3 5.988 -4.206 -4.061 1.00 54.52 H new ATOM 0 HB2 CYS A 3 6.780 -6.112 -2.838 1.00 25.33 H new ATOM 0 HB3 CYS A 3 5.470 -5.404 -1.915 1.00 25.33 H new ATOM 38 N LYS A 4 6.752 -5.954 -5.786 1.00 51.35 N ATOM 39 CA LYS A 4 7.063 -6.681 -7.011 1.00 63.21 C ATOM 40 C LYS A 4 6.555 -8.118 -6.934 1.00 14.51 C ATOM 41 O LYS A 4 6.069 -8.560 -5.894 1.00 75.33 O ATOM 42 CB LYS A 4 8.571 -6.676 -7.264 1.00 74.44 C ATOM 43 CG LYS A 4 8.999 -5.735 -8.376 1.00 52.44 C ATOM 44 CD LYS A 4 8.543 -4.310 -8.108 1.00 1.14 C ATOM 45 CE LYS A 4 9.073 -3.348 -9.160 1.00 12.25 C ATOM 46 NZ LYS A 4 10.538 -3.121 -9.016 1.00 43.31 N1+ ATOM 0 H LYS A 4 7.561 -5.532 -5.330 1.00 51.35 H new ATOM 0 HA LYS A 4 6.561 -6.179 -7.838 1.00 63.21 H new ATOM 0 HB2 LYS A 4 9.084 -6.395 -6.344 1.00 74.44 H new ATOM 0 HB3 LYS A 4 8.892 -7.688 -7.512 1.00 74.44 H new ATOM 0 HG2 LYS A 4 10.084 -5.758 -8.476 1.00 52.44 H new ATOM 0 HG3 LYS A 4 8.585 -6.078 -9.324 1.00 52.44 H new ATOM 0 HD2 LYS A 4 7.454 -4.272 -8.094 1.00 1.14 H new ATOM 0 HD3 LYS A 4 8.885 -3.997 -7.122 1.00 1.14 H new ATOM 0 HE2 LYS A 4 8.863 -3.744 -10.153 1.00 12.25 H new ATOM 0 HE3 LYS A 4 8.548 -2.396 -9.079 1.00 12.25 H new ATOM 0 HZ1 LYS A 4 10.705 -2.175 -8.616 1.00 43.31 H new ATOM 0 HZ2 LYS A 4 10.940 -3.841 -8.382 1.00 43.31 H new ATOM 0 HZ3 LYS A 4 10.993 -3.188 -9.949 1.00 43.31 H new ATOM 60 N GLY A 5 6.673 -8.843 -8.043 1.00 61.21 N ATOM 61 CA GLY A 5 6.222 -10.222 -8.078 1.00 24.52 C ATOM 62 C GLY A 5 7.352 -11.194 -8.356 1.00 12.03 C ATOM 63 O GLY A 5 8.397 -11.143 -7.709 1.00 44.11 O ATOM 0 H GLY A 5 7.072 -8.500 -8.917 1.00 61.21 H new ATOM 0 HA2 GLY A 5 5.757 -10.473 -7.125 1.00 24.52 H new ATOM 0 HA3 GLY A 5 5.456 -10.331 -8.845 1.00 24.52 H new ATOM 67 N PHE A 6 7.141 -12.084 -9.320 1.00 74.41 N ATOM 68 CA PHE A 6 8.150 -13.073 -9.681 1.00 14.12 C ATOM 69 C PHE A 6 8.695 -12.809 -11.080 1.00 20.32 C ATOM 70 O PHE A 6 9.872 -13.045 -11.354 1.00 30.10 O ATOM 71 CB PHE A 6 7.559 -14.483 -9.610 1.00 62.42 C ATOM 72 CG PHE A 6 8.465 -15.542 -10.170 1.00 64.14 C ATOM 73 CD1 PHE A 6 9.791 -15.620 -9.773 1.00 22.52 C ATOM 74 CD2 PHE A 6 7.992 -16.459 -11.094 1.00 43.12 C ATOM 75 CE1 PHE A 6 10.627 -16.592 -10.287 1.00 21.53 C ATOM 76 CE2 PHE A 6 8.824 -17.434 -11.611 1.00 4.40 C ATOM 77 CZ PHE A 6 10.143 -17.501 -11.207 1.00 31.41 C ATOM 0 H PHE A 6 6.281 -12.141 -9.865 1.00 74.41 H new ATOM 0 HA PHE A 6 8.972 -12.993 -8.970 1.00 14.12 H new ATOM 0 HB2 PHE A 6 7.333 -14.722 -8.571 1.00 62.42 H new ATOM 0 HB3 PHE A 6 6.614 -14.500 -10.153 1.00 62.42 H new ATOM 0 HD1 PHE A 6 10.175 -14.912 -9.053 1.00 22.52 H new ATOM 0 HD2 PHE A 6 6.962 -16.412 -11.414 1.00 43.12 H new ATOM 0 HE1 PHE A 6 11.658 -16.641 -9.970 1.00 21.53 H new ATOM 0 HE2 PHE A 6 8.443 -18.143 -12.331 1.00 4.40 H new ATOM 0 HZ PHE A 6 10.794 -18.263 -11.610 1.00 31.41 H new ATOM 87 N TRP A 7 7.832 -12.318 -11.962 1.00 11.32 N ATOM 88 CA TRP A 7 8.228 -12.021 -13.335 1.00 4.43 C ATOM 89 C TRP A 7 8.466 -10.527 -13.522 1.00 5.24 C ATOM 90 O TRP A 7 8.967 -10.093 -14.559 1.00 41.31 O ATOM 91 CB TRP A 7 7.155 -12.505 -14.312 1.00 72.42 C ATOM 92 CG TRP A 7 7.683 -12.772 -15.689 1.00 54.44 C ATOM 93 CD1 TRP A 7 8.388 -13.867 -16.098 1.00 11.44 C ATOM 94 CD2 TRP A 7 7.549 -11.927 -16.837 1.00 32.22 C ATOM 95 NE1 TRP A 7 8.701 -13.754 -17.431 1.00 40.53 N ATOM 96 CE2 TRP A 7 8.196 -12.573 -17.908 1.00 53.24 C ATOM 97 CE3 TRP A 7 6.943 -10.689 -17.065 1.00 11.41 C ATOM 98 CZ2 TRP A 7 8.255 -12.020 -19.184 1.00 5.53 C ATOM 99 CZ3 TRP A 7 7.002 -10.142 -18.333 1.00 41.22 C ATOM 100 CH2 TRP A 7 7.653 -10.807 -19.379 1.00 75.31 C ATOM 0 H TRP A 7 6.854 -12.117 -11.752 1.00 11.32 H new ATOM 0 HA TRP A 7 9.161 -12.547 -13.540 1.00 4.43 H new ATOM 0 HB2 TRP A 7 6.702 -13.416 -13.921 1.00 72.42 H new ATOM 0 HB3 TRP A 7 6.365 -11.757 -14.372 1.00 72.42 H new ATOM 0 HD1 TRP A 7 8.660 -14.700 -15.466 1.00 11.44 H new ATOM 0 HE1 TRP A 7 9.224 -14.438 -17.977 1.00 40.53 H new ATOM 0 HE3 TRP A 7 6.438 -10.169 -16.265 1.00 11.41 H new ATOM 0 HZ2 TRP A 7 8.758 -12.531 -19.992 1.00 5.53 H new ATOM 0 HZ3 TRP A 7 6.538 -9.185 -18.520 1.00 41.22 H new ATOM 0 HH2 TRP A 7 7.681 -10.354 -20.359 1.00 75.31 H new ATOM 111 N LYS A 8 8.103 -9.743 -12.512 1.00 51.55 N ATOM 112 CA LYS A 8 8.279 -8.296 -12.564 1.00 1.40 C ATOM 113 C LYS A 8 9.736 -7.934 -12.826 1.00 33.31 C ATOM 114 O LYS A 8 10.610 -8.802 -12.834 1.00 34.14 O ATOM 115 CB LYS A 8 7.812 -7.657 -11.254 1.00 74.13 C ATOM 116 CG LYS A 8 6.301 -7.584 -11.118 1.00 62.42 C ATOM 117 CD LYS A 8 5.690 -6.670 -12.168 1.00 54.31 C ATOM 118 CE LYS A 8 4.192 -6.509 -11.963 1.00 64.31 C ATOM 119 NZ LYS A 8 3.415 -7.534 -12.714 1.00 3.33 N1+ ATOM 0 H LYS A 8 7.685 -10.086 -11.647 1.00 51.55 H new ATOM 0 HA LYS A 8 7.674 -7.911 -13.385 1.00 1.40 H new ATOM 0 HB2 LYS A 8 8.217 -8.226 -10.417 1.00 74.13 H new ATOM 0 HB3 LYS A 8 8.224 -6.650 -11.183 1.00 74.13 H new ATOM 0 HG2 LYS A 8 5.877 -8.584 -11.214 1.00 62.42 H new ATOM 0 HG3 LYS A 8 6.041 -7.222 -10.123 1.00 62.42 H new ATOM 0 HD2 LYS A 8 6.171 -5.693 -12.126 1.00 54.31 H new ATOM 0 HD3 LYS A 8 5.881 -7.077 -13.161 1.00 54.31 H new ATOM 0 HE2 LYS A 8 3.961 -6.585 -10.900 1.00 64.31 H new ATOM 0 HE3 LYS A 8 3.886 -5.514 -12.285 1.00 64.31 H new ATOM 0 HZ1 LYS A 8 2.399 -7.390 -12.548 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 3.616 -7.446 -13.731 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 3.688 -8.483 -12.389 1.00 3.33 H new ATOM 133 N SER A 9 9.993 -6.647 -13.041 1.00 2.23 N ATOM 134 CA SER A 9 11.346 -6.171 -13.306 1.00 24.10 C ATOM 135 C SER A 9 11.885 -5.377 -12.120 1.00 72.15 C ATOM 136 O SER A 9 11.334 -4.340 -11.751 1.00 12.02 O ATOM 137 CB SER A 9 11.366 -5.304 -14.566 1.00 32.24 C ATOM 138 OG SER A 9 10.236 -4.450 -14.615 1.00 32.31 O ATOM 0 H SER A 9 9.282 -5.916 -13.037 1.00 2.23 H new ATOM 0 HA SER A 9 11.986 -7.039 -13.460 1.00 24.10 H new ATOM 0 HB2 SER A 9 12.278 -4.707 -14.586 1.00 32.24 H new ATOM 0 HB3 SER A 9 11.383 -5.942 -15.450 1.00 32.24 H new ATOM 0 HG SER A 9 10.111 -4.023 -13.742 1.00 32.31 H new ATOM 144 N CYS A 10 12.965 -5.873 -11.526 1.00 31.30 N ATOM 145 CA CYS A 10 13.580 -5.213 -10.382 1.00 0.04 C ATOM 146 C CYS A 10 15.071 -4.989 -10.619 1.00 71.24 C ATOM 147 O CYS A 10 15.678 -5.634 -11.473 1.00 63.40 O ATOM 148 CB CYS A 10 13.373 -6.045 -9.114 1.00 71.41 C ATOM 149 SG CYS A 10 14.374 -7.566 -9.051 1.00 71.51 S ATOM 0 H CYS A 10 13.432 -6.731 -11.819 1.00 31.30 H new ATOM 0 HA CYS A 10 13.101 -4.242 -10.254 1.00 0.04 H new ATOM 0 HB2 CYS A 10 13.611 -5.430 -8.246 1.00 71.41 H new ATOM 0 HB3 CYS A 10 12.319 -6.313 -9.036 1.00 71.41 H new ATOM 154 N VAL A 11 15.654 -4.071 -9.855 1.00 11.35 N ATOM 155 CA VAL A 11 17.074 -3.762 -9.981 1.00 21.30 C ATOM 156 C VAL A 11 17.865 -4.325 -8.804 1.00 12.42 C ATOM 157 O VAL A 11 17.335 -4.538 -7.713 1.00 64.05 O ATOM 158 CB VAL A 11 17.313 -2.243 -10.066 1.00 2.54 C ATOM 159 CG1 VAL A 11 16.893 -1.713 -11.428 1.00 1.43 C ATOM 160 CG2 VAL A 11 16.568 -1.524 -8.951 1.00 21.03 C ATOM 0 H VAL A 11 15.166 -3.528 -9.143 1.00 11.35 H new ATOM 0 HA VAL A 11 17.419 -4.228 -10.904 1.00 21.30 H new ATOM 0 HB VAL A 11 18.379 -2.052 -9.941 1.00 2.54 H new ATOM 0 HG11 VAL A 11 17.069 -0.638 -11.470 1.00 1.43 H new ATOM 0 HG12 VAL A 11 17.475 -2.207 -12.206 1.00 1.43 H new ATOM 0 HG13 VAL A 11 15.833 -1.914 -11.586 1.00 1.43 H new ATOM 0 HG21 VAL A 11 16.748 -0.452 -9.026 1.00 21.03 H new ATOM 0 HG22 VAL A 11 15.500 -1.720 -9.042 1.00 21.03 H new ATOM 0 HG23 VAL A 11 16.922 -1.885 -7.985 1.00 21.03 H new ATOM 170 N PRO A 12 19.163 -4.571 -9.030 1.00 12.43 N ATOM 171 CA PRO A 12 20.057 -5.112 -8.000 1.00 32.44 C ATOM 172 C PRO A 12 20.338 -4.105 -6.890 1.00 74.42 C ATOM 173 O PRO A 12 20.753 -2.976 -7.154 1.00 32.53 O ATOM 174 CB PRO A 12 21.339 -5.429 -8.773 1.00 14.43 C ATOM 175 CG PRO A 12 21.312 -4.510 -9.945 1.00 24.34 C ATOM 176 CD PRO A 12 19.862 -4.342 -10.306 1.00 32.14 C ATOM 0 HA PRO A 12 19.623 -5.976 -7.496 1.00 32.44 H new ATOM 0 HB2 PRO A 12 22.223 -5.261 -8.159 1.00 14.43 H new ATOM 0 HB3 PRO A 12 21.363 -6.472 -9.088 1.00 14.43 H new ATOM 0 HG2 PRO A 12 21.767 -3.550 -9.699 1.00 24.34 H new ATOM 0 HG3 PRO A 12 21.876 -4.925 -10.780 1.00 24.34 H new ATOM 0 HD2 PRO A 12 19.659 -3.347 -10.702 1.00 32.14 H new ATOM 0 HD3 PRO A 12 19.552 -5.057 -11.068 1.00 32.14 H new ATOM 184 N GLY A 13 20.112 -4.520 -5.647 1.00 4.33 N ATOM 185 CA GLY A 13 20.347 -3.641 -4.517 1.00 32.52 C ATOM 186 C GLY A 13 19.061 -3.098 -3.927 1.00 64.23 C ATOM 187 O GLY A 13 19.041 -2.632 -2.787 1.00 14.33 O ATOM 0 H GLY A 13 19.770 -5.450 -5.403 1.00 4.33 H new ATOM 0 HA2 GLY A 13 20.896 -4.183 -3.747 1.00 32.52 H new ATOM 0 HA3 GLY A 13 20.978 -2.810 -4.832 1.00 32.52 H new ATOM 191 N LYS A 14 17.985 -3.157 -4.703 1.00 0.04 N ATOM 192 CA LYS A 14 16.688 -2.668 -4.251 1.00 54.41 C ATOM 193 C LYS A 14 15.871 -3.792 -3.621 1.00 4.00 C ATOM 194 O LYS A 14 15.324 -3.637 -2.530 1.00 23.42 O ATOM 195 CB LYS A 14 15.915 -2.056 -5.422 1.00 54.03 C ATOM 196 CG LYS A 14 16.365 -0.650 -5.780 1.00 64.22 C ATOM 197 CD LYS A 14 15.256 0.135 -6.459 1.00 44.52 C ATOM 198 CE LYS A 14 15.781 1.422 -7.077 1.00 40.23 C ATOM 199 NZ LYS A 14 15.912 2.508 -6.068 1.00 23.42 N1+ ATOM 0 H LYS A 14 17.985 -3.539 -5.649 1.00 0.04 H new ATOM 0 HA LYS A 14 16.860 -1.901 -3.496 1.00 54.41 H new ATOM 0 HB2 LYS A 14 16.028 -2.698 -6.296 1.00 54.03 H new ATOM 0 HB3 LYS A 14 14.853 -2.037 -5.175 1.00 54.03 H new ATOM 0 HG2 LYS A 14 16.681 -0.128 -4.877 1.00 64.22 H new ATOM 0 HG3 LYS A 14 17.232 -0.701 -6.439 1.00 64.22 H new ATOM 0 HD2 LYS A 14 14.795 -0.479 -7.232 1.00 44.52 H new ATOM 0 HD3 LYS A 14 14.478 0.370 -5.733 1.00 44.52 H new ATOM 0 HE2 LYS A 14 16.751 1.235 -7.537 1.00 40.23 H new ATOM 0 HE3 LYS A 14 15.108 1.744 -7.872 1.00 40.23 H new ATOM 0 HZ1 LYS A 14 16.273 3.368 -6.528 1.00 23.42 H new ATOM 0 HZ2 LYS A 14 14.982 2.705 -5.647 1.00 23.42 H new ATOM 0 HZ3 LYS A 14 16.574 2.211 -5.322 1.00 23.42 H new ATOM 213 N ASN A 15 15.795 -4.923 -4.315 1.00 73.20 N ATOM 214 CA ASN A 15 15.047 -6.073 -3.822 1.00 14.34 C ATOM 215 C ASN A 15 13.586 -5.705 -3.573 1.00 64.14 C ATOM 216 O ASN A 15 13.028 -6.018 -2.522 1.00 51.44 O ATOM 217 CB ASN A 15 15.677 -6.604 -2.533 1.00 54.45 C ATOM 218 CG ASN A 15 16.998 -7.306 -2.783 1.00 41.41 C ATOM 219 OD1 ASN A 15 17.789 -6.883 -3.627 1.00 64.21 O ATOM 220 ND2 ASN A 15 17.243 -8.384 -2.048 1.00 32.42 N ATOM 0 H ASN A 15 16.242 -5.067 -5.220 1.00 73.20 H new ATOM 0 HA ASN A 15 15.083 -6.852 -4.584 1.00 14.34 H new ATOM 0 HB2 ASN A 15 15.833 -5.777 -1.840 1.00 54.45 H new ATOM 0 HB3 ASN A 15 14.986 -7.296 -2.052 1.00 54.45 H new ATOM 0 HD21 ASN A 15 18.116 -8.898 -2.171 1.00 32.42 H new ATOM 0 HD22 ASN A 15 16.559 -8.699 -1.360 1.00 32.42 H new ATOM 227 N GLU A 16 12.974 -5.040 -4.548 1.00 32.33 N ATOM 228 CA GLU A 16 11.580 -4.631 -4.434 1.00 13.41 C ATOM 229 C GLU A 16 10.668 -5.843 -4.270 1.00 64.50 C ATOM 230 O GLU A 16 9.575 -5.741 -3.712 1.00 74.33 O ATOM 231 CB GLU A 16 11.160 -3.824 -5.664 1.00 71.25 C ATOM 232 CG GLU A 16 12.028 -2.604 -5.919 1.00 14.43 C ATOM 233 CD GLU A 16 11.478 -1.350 -5.267 1.00 4.31 C ATOM 234 OE1 GLU A 16 10.310 -1.002 -5.539 1.00 53.21 O ATOM 235 OE2 GLU A 16 12.216 -0.718 -4.483 1.00 72.13 O1- ATOM 0 H GLU A 16 13.422 -4.773 -5.425 1.00 32.33 H new ATOM 0 HA GLU A 16 11.484 -4.004 -3.547 1.00 13.41 H new ATOM 0 HB2 GLU A 16 11.192 -4.471 -6.540 1.00 71.25 H new ATOM 0 HB3 GLU A 16 10.125 -3.504 -5.542 1.00 71.25 H new ATOM 0 HG2 GLU A 16 13.034 -2.793 -5.543 1.00 14.43 H new ATOM 0 HG3 GLU A 16 12.114 -2.442 -6.993 1.00 14.43 H new ATOM 242 N CYS A 17 11.125 -6.990 -4.762 1.00 11.40 N ATOM 243 CA CYS A 17 10.352 -8.223 -4.672 1.00 22.31 C ATOM 244 C CYS A 17 9.904 -8.481 -3.237 1.00 74.41 C ATOM 245 O CYS A 17 10.549 -8.041 -2.285 1.00 72.35 O ATOM 246 CB CYS A 17 11.178 -9.406 -5.181 1.00 4.44 C ATOM 247 SG CYS A 17 11.797 -9.204 -6.882 1.00 32.42 S ATOM 0 H CYS A 17 12.027 -7.091 -5.227 1.00 11.40 H new ATOM 0 HA CYS A 17 9.465 -8.113 -5.296 1.00 22.31 H new ATOM 0 HB2 CYS A 17 12.026 -9.557 -4.513 1.00 4.44 H new ATOM 0 HB3 CYS A 17 10.569 -10.308 -5.132 1.00 4.44 H new ATOM 252 N CYS A 18 8.795 -9.198 -3.089 1.00 55.14 N ATOM 253 CA CYS A 18 8.259 -9.516 -1.770 1.00 24.25 C ATOM 254 C CYS A 18 9.239 -10.377 -0.979 1.00 71.35 C ATOM 255 O CYS A 18 10.134 -11.003 -1.548 1.00 42.53 O ATOM 256 CB CYS A 18 6.918 -10.240 -1.903 1.00 74.34 C ATOM 257 SG CYS A 18 5.691 -9.353 -2.915 1.00 70.23 S ATOM 0 H CYS A 18 8.250 -9.570 -3.866 1.00 55.14 H new ATOM 0 HA CYS A 18 8.107 -8.581 -1.231 1.00 24.25 H new ATOM 0 HB2 CYS A 18 7.090 -11.224 -2.340 1.00 74.34 H new ATOM 0 HB3 CYS A 18 6.504 -10.401 -0.908 1.00 74.34 H new ATOM 262 N SER A 19 9.063 -10.405 0.339 1.00 22.25 N ATOM 263 CA SER A 19 9.933 -11.186 1.210 1.00 43.45 C ATOM 264 C SER A 19 10.016 -12.634 0.737 1.00 70.33 C ATOM 265 O SER A 19 8.999 -13.263 0.445 1.00 11.24 O ATOM 266 CB SER A 19 9.423 -11.137 2.652 1.00 33.12 C ATOM 267 OG SER A 19 10.010 -12.160 3.436 1.00 24.23 O ATOM 0 H SER A 19 8.326 -9.896 0.826 1.00 22.25 H new ATOM 0 HA SER A 19 10.932 -10.751 1.170 1.00 43.45 H new ATOM 0 HB2 SER A 19 9.650 -10.164 3.088 1.00 33.12 H new ATOM 0 HB3 SER A 19 8.338 -11.245 2.661 1.00 33.12 H new ATOM 0 HG SER A 19 9.669 -12.106 4.353 1.00 24.23 H new ATOM 273 N GLY A 20 11.236 -13.158 0.665 1.00 54.32 N ATOM 274 CA GLY A 20 11.431 -14.528 0.227 1.00 63.31 C ATOM 275 C GLY A 20 11.897 -14.615 -1.213 1.00 44.33 C ATOM 276 O GLY A 20 12.430 -15.640 -1.637 1.00 41.02 O ATOM 0 H GLY A 20 12.093 -12.658 0.902 1.00 54.32 H new ATOM 0 HA2 GLY A 20 12.164 -15.012 0.873 1.00 63.31 H new ATOM 0 HA3 GLY A 20 10.496 -15.078 0.337 1.00 63.31 H new ATOM 280 N TYR A 21 11.695 -13.539 -1.965 1.00 22.43 N ATOM 281 CA TYR A 21 12.095 -13.501 -3.366 1.00 33.31 C ATOM 282 C TYR A 21 13.468 -12.855 -3.524 1.00 73.24 C ATOM 283 O TYR A 21 13.846 -11.977 -2.748 1.00 45.31 O ATOM 284 CB TYR A 21 11.060 -12.735 -4.192 1.00 52.44 C ATOM 285 CG TYR A 21 9.727 -13.439 -4.297 1.00 32.41 C ATOM 286 CD1 TYR A 21 8.896 -13.565 -3.190 1.00 11.45 C ATOM 287 CD2 TYR A 21 9.297 -13.980 -5.503 1.00 74.25 C ATOM 288 CE1 TYR A 21 7.677 -14.208 -3.282 1.00 3.33 C ATOM 289 CE2 TYR A 21 8.080 -14.624 -5.604 1.00 54.23 C ATOM 290 CZ TYR A 21 7.273 -14.737 -4.491 1.00 12.33 C ATOM 291 OH TYR A 21 6.059 -15.377 -4.586 1.00 53.32 O ATOM 0 H TYR A 21 11.257 -12.682 -1.628 1.00 22.43 H new ATOM 0 HA TYR A 21 12.153 -14.527 -3.729 1.00 33.31 H new ATOM 0 HB2 TYR A 21 10.908 -11.752 -3.747 1.00 52.44 H new ATOM 0 HB3 TYR A 21 11.456 -12.573 -5.195 1.00 52.44 H new ATOM 0 HD1 TYR A 21 9.209 -13.153 -2.242 1.00 11.45 H new ATOM 0 HD2 TYR A 21 9.926 -13.895 -6.377 1.00 74.25 H new ATOM 0 HE1 TYR A 21 7.043 -14.296 -2.412 1.00 3.33 H new ATOM 0 HE2 TYR A 21 7.761 -15.037 -6.550 1.00 54.23 H new ATOM 0 HH TYR A 21 5.925 -15.690 -5.505 1.00 53.32 H new ATOM 301 N ALA A 22 14.211 -13.296 -4.533 1.00 51.33 N ATOM 302 CA ALA A 22 15.540 -12.760 -4.796 1.00 3.12 C ATOM 303 C ALA A 22 15.554 -11.925 -6.072 1.00 1.44 C ATOM 304 O ALA A 22 14.618 -11.978 -6.870 1.00 35.51 O ATOM 305 CB ALA A 22 16.555 -13.890 -4.890 1.00 41.01 C ATOM 0 H ALA A 22 13.914 -14.024 -5.183 1.00 51.33 H new ATOM 0 HA ALA A 22 15.813 -12.109 -3.966 1.00 3.12 H new ATOM 0 HB1 ALA A 22 17.544 -13.476 -5.087 1.00 41.01 H new ATOM 0 HB2 ALA A 22 16.573 -14.442 -3.950 1.00 41.01 H new ATOM 0 HB3 ALA A 22 16.276 -14.563 -5.701 1.00 41.01 H new ATOM 311 N CYS A 23 16.620 -11.156 -6.259 1.00 21.01 N ATOM 312 CA CYS A 23 16.756 -10.309 -7.438 1.00 23.22 C ATOM 313 C CYS A 23 17.945 -10.748 -8.289 1.00 64.21 C ATOM 314 O CYS A 23 19.019 -11.044 -7.767 1.00 75.42 O ATOM 315 CB CYS A 23 16.924 -8.846 -7.024 1.00 63.31 C ATOM 316 SG CYS A 23 15.420 -7.838 -7.227 1.00 53.32 S ATOM 0 H CYS A 23 17.404 -11.101 -5.609 1.00 21.01 H new ATOM 0 HA CYS A 23 15.848 -10.409 -8.033 1.00 23.22 H new ATOM 0 HB2 CYS A 23 17.235 -8.808 -5.980 1.00 63.31 H new ATOM 0 HB3 CYS A 23 17.727 -8.403 -7.612 1.00 63.31 H new ATOM 321 N SER A 24 17.742 -10.786 -9.602 1.00 62.22 N ATOM 322 CA SER A 24 18.795 -11.192 -10.526 1.00 42.32 C ATOM 323 C SER A 24 19.100 -10.080 -11.525 1.00 4.53 C ATOM 324 O SER A 24 18.287 -9.774 -12.397 1.00 35.33 O ATOM 325 CB SER A 24 18.386 -12.464 -11.272 1.00 23.52 C ATOM 326 OG SER A 24 19.440 -13.411 -11.279 1.00 60.13 O ATOM 0 H SER A 24 16.859 -10.541 -10.050 1.00 62.22 H new ATOM 0 HA SER A 24 19.695 -11.393 -9.946 1.00 42.32 H new ATOM 0 HB2 SER A 24 17.505 -12.899 -10.800 1.00 23.52 H new ATOM 0 HB3 SER A 24 18.109 -12.216 -12.297 1.00 23.52 H new ATOM 0 HG SER A 24 19.154 -14.215 -11.760 1.00 60.13 H new ATOM 332 N SER A 25 20.277 -9.479 -11.390 1.00 53.21 N ATOM 333 CA SER A 25 20.689 -8.397 -12.277 1.00 62.51 C ATOM 334 C SER A 25 20.999 -8.928 -13.673 1.00 52.10 C ATOM 335 O SER A 25 20.966 -8.184 -14.653 1.00 0.11 O ATOM 336 CB SER A 25 21.916 -7.681 -11.707 1.00 3.21 C ATOM 337 OG SER A 25 22.676 -7.074 -12.738 1.00 24.10 O ATOM 0 H SER A 25 20.963 -9.723 -10.675 1.00 53.21 H new ATOM 0 HA SER A 25 19.865 -7.687 -12.352 1.00 62.51 H new ATOM 0 HB2 SER A 25 21.599 -6.923 -10.990 1.00 3.21 H new ATOM 0 HB3 SER A 25 22.537 -8.393 -11.164 1.00 3.21 H new ATOM 0 HG SER A 25 23.453 -6.622 -12.349 1.00 24.10 H new ATOM 343 N ARG A 26 21.299 -10.220 -13.755 1.00 62.31 N ATOM 344 CA ARG A 26 21.616 -10.851 -15.030 1.00 24.03 C ATOM 345 C ARG A 26 20.532 -10.561 -16.064 1.00 71.54 C ATOM 346 O ARG A 26 20.828 -10.179 -17.197 1.00 33.12 O ATOM 347 CB ARG A 26 21.773 -12.362 -14.850 1.00 32.33 C ATOM 348 CG ARG A 26 22.463 -13.047 -16.018 1.00 34.31 C ATOM 349 CD ARG A 26 22.996 -14.416 -15.626 1.00 74.15 C ATOM 350 NE ARG A 26 23.690 -15.071 -16.732 1.00 34.12 N ATOM 351 CZ ARG A 26 24.259 -16.268 -16.637 1.00 62.23 C ATOM 352 NH1 ARG A 26 24.215 -16.937 -15.494 1.00 4.20 N1+ ATOM 353 NH2 ARG A 26 24.873 -16.796 -17.687 1.00 25.53 N ATOM 0 H ARG A 26 21.329 -10.850 -12.953 1.00 62.31 H new ATOM 0 HA ARG A 26 22.557 -10.435 -15.389 1.00 24.03 H new ATOM 0 HB2 ARG A 26 22.342 -12.554 -13.940 1.00 32.33 H new ATOM 0 HB3 ARG A 26 20.788 -12.807 -14.710 1.00 32.33 H new ATOM 0 HG2 ARG A 26 21.761 -13.152 -16.846 1.00 34.31 H new ATOM 0 HG3 ARG A 26 23.284 -12.424 -16.373 1.00 34.31 H new ATOM 0 HD2 ARG A 26 23.677 -14.311 -14.782 1.00 74.15 H new ATOM 0 HD3 ARG A 26 22.170 -15.045 -15.293 1.00 74.15 H new ATOM 0 HE ARG A 26 23.741 -14.583 -17.626 1.00 34.12 H new ATOM 0 HH11 ARG A 26 23.744 -16.533 -14.685 1.00 4.20 H new ATOM 0 HH12 ARG A 26 24.653 -17.856 -15.424 1.00 4.20 H new ATOM 0 HH21 ARG A 26 24.909 -16.283 -18.568 1.00 25.53 H new ATOM 0 HH22 ARG A 26 25.310 -17.715 -17.614 1.00 25.53 H new ATOM 367 N ASP A 27 19.278 -10.747 -15.667 1.00 53.53 N ATOM 368 CA ASP A 27 18.151 -10.504 -16.560 1.00 64.32 C ATOM 369 C ASP A 27 17.287 -9.358 -16.044 1.00 51.53 C ATOM 370 O ASP A 27 16.308 -8.967 -16.682 1.00 70.30 O ATOM 371 CB ASP A 27 17.306 -11.771 -16.704 1.00 24.43 C ATOM 372 CG ASP A 27 17.430 -12.394 -18.081 1.00 71.42 C ATOM 373 OD1 ASP A 27 18.536 -12.345 -18.659 1.00 61.54 O ATOM 374 OD2 ASP A 27 16.419 -12.933 -18.581 1.00 34.43 O1- ATOM 0 H ASP A 27 19.016 -11.065 -14.734 1.00 53.53 H new ATOM 0 HA ASP A 27 18.546 -10.226 -17.537 1.00 64.32 H new ATOM 0 HB2 ASP A 27 17.613 -12.497 -15.951 1.00 24.43 H new ATOM 0 HB3 ASP A 27 16.261 -11.532 -16.509 1.00 24.43 H new ATOM 379 N LYS A 28 17.652 -8.823 -14.884 1.00 24.22 N ATOM 380 CA LYS A 28 16.911 -7.721 -14.280 1.00 42.13 C ATOM 381 C LYS A 28 15.459 -8.115 -14.031 1.00 72.43 C ATOM 382 O LYS A 28 14.536 -7.421 -14.458 1.00 12.12 O ATOM 383 CB LYS A 28 16.968 -6.487 -15.183 1.00 42.20 C ATOM 384 CG LYS A 28 18.245 -5.678 -15.027 1.00 61.11 C ATOM 385 CD LYS A 28 18.251 -4.465 -15.943 1.00 63.24 C ATOM 386 CE LYS A 28 17.173 -3.466 -15.552 1.00 34.52 C ATOM 387 NZ LYS A 28 17.361 -2.154 -16.232 1.00 25.10 N1+ ATOM 0 H LYS A 28 18.458 -9.135 -14.342 1.00 24.22 H new ATOM 0 HA LYS A 28 17.375 -7.485 -13.322 1.00 42.13 H new ATOM 0 HB2 LYS A 28 16.872 -6.803 -16.222 1.00 42.20 H new ATOM 0 HB3 LYS A 28 16.113 -5.847 -14.964 1.00 42.20 H new ATOM 0 HG2 LYS A 28 18.347 -5.354 -13.991 1.00 61.11 H new ATOM 0 HG3 LYS A 28 19.106 -6.308 -15.250 1.00 61.11 H new ATOM 0 HD2 LYS A 28 19.228 -3.982 -15.903 1.00 63.24 H new ATOM 0 HD3 LYS A 28 18.096 -4.785 -16.973 1.00 63.24 H new ATOM 0 HE2 LYS A 28 16.193 -3.870 -15.807 1.00 34.52 H new ATOM 0 HE3 LYS A 28 17.187 -3.321 -14.472 1.00 34.52 H new ATOM 0 HZ1 LYS A 28 16.607 -1.500 -15.940 1.00 25.10 H new ATOM 0 HZ2 LYS A 28 18.285 -1.756 -15.969 1.00 25.10 H new ATOM 0 HZ3 LYS A 28 17.323 -2.288 -17.263 1.00 25.10 H new ATOM 401 N TRP A 29 15.265 -9.230 -13.337 1.00 31.41 N ATOM 402 CA TRP A 29 13.924 -9.715 -13.029 1.00 42.43 C ATOM 403 C TRP A 29 13.839 -10.203 -11.587 1.00 31.51 C ATOM 404 O TRP A 29 14.794 -10.075 -10.820 1.00 3.13 O ATOM 405 CB TRP A 29 13.534 -10.842 -13.986 1.00 32.13 C ATOM 406 CG TRP A 29 14.545 -11.946 -14.048 1.00 73.24 C ATOM 407 CD1 TRP A 29 15.535 -12.201 -13.142 1.00 40.14 C ATOM 408 CD2 TRP A 29 14.667 -12.942 -15.069 1.00 44.13 C ATOM 409 NE1 TRP A 29 16.265 -13.296 -13.538 1.00 31.43 N ATOM 410 CE2 TRP A 29 15.751 -13.769 -14.717 1.00 72.32 C ATOM 411 CE3 TRP A 29 13.964 -13.216 -16.245 1.00 30.31 C ATOM 412 CZ2 TRP A 29 16.148 -14.849 -15.501 1.00 63.02 C ATOM 413 CZ3 TRP A 29 14.359 -14.289 -17.022 1.00 21.22 C ATOM 414 CH2 TRP A 29 15.442 -15.095 -16.647 1.00 64.04 C ATOM 0 H TRP A 29 16.019 -9.816 -12.977 1.00 31.41 H new ATOM 0 HA TRP A 29 13.228 -8.886 -13.153 1.00 42.43 H new ATOM 0 HB2 TRP A 29 12.574 -11.255 -13.677 1.00 32.13 H new ATOM 0 HB3 TRP A 29 13.396 -10.429 -14.985 1.00 32.13 H new ATOM 0 HD1 TRP A 29 15.717 -11.626 -12.246 1.00 40.14 H new ATOM 0 HE1 TRP A 29 17.060 -13.692 -13.036 1.00 31.43 H new ATOM 0 HE3 TRP A 29 13.127 -12.601 -16.542 1.00 30.31 H new ATOM 0 HZ2 TRP A 29 16.984 -15.471 -15.215 1.00 63.02 H new ATOM 0 HZ3 TRP A 29 13.824 -14.510 -17.934 1.00 21.22 H new ATOM 0 HH2 TRP A 29 15.725 -15.927 -17.275 1.00 64.04 H new ATOM 425 N CYS A 30 12.690 -10.764 -11.224 1.00 44.54 N ATOM 426 CA CYS A 30 12.481 -11.273 -9.874 1.00 1.53 C ATOM 427 C CYS A 30 12.767 -12.771 -9.805 1.00 31.32 C ATOM 428 O CYS A 30 12.847 -13.446 -10.832 1.00 74.25 O ATOM 429 CB CYS A 30 11.047 -10.995 -9.419 1.00 64.32 C ATOM 430 SG CYS A 30 10.812 -9.355 -8.661 1.00 55.01 S ATOM 0 H CYS A 30 11.890 -10.877 -11.846 1.00 44.54 H new ATOM 0 HA CYS A 30 13.174 -10.759 -9.208 1.00 1.53 H new ATOM 0 HB2 CYS A 30 10.381 -11.086 -10.277 1.00 64.32 H new ATOM 0 HB3 CYS A 30 10.750 -11.761 -8.702 1.00 64.32 H new ATOM 435 N LYS A 31 12.921 -13.283 -8.589 1.00 1.34 N ATOM 436 CA LYS A 31 13.196 -14.700 -8.385 1.00 53.31 C ATOM 437 C LYS A 31 12.410 -15.241 -7.195 1.00 30.41 C ATOM 438 O LYS A 31 12.143 -14.519 -6.234 1.00 2.12 O ATOM 439 CB LYS A 31 14.694 -14.923 -8.164 1.00 64.22 C ATOM 440 CG LYS A 31 15.570 -14.231 -9.194 1.00 62.34 C ATOM 441 CD LYS A 31 15.439 -14.879 -10.562 1.00 21.52 C ATOM 442 CE LYS A 31 16.642 -15.754 -10.881 1.00 41.12 C ATOM 443 NZ LYS A 31 16.386 -17.187 -10.565 1.00 11.43 N1+ ATOM 0 H LYS A 31 12.860 -12.737 -7.729 1.00 1.34 H new ATOM 0 HA LYS A 31 12.883 -15.238 -9.280 1.00 53.31 H new ATOM 0 HB2 LYS A 31 14.964 -14.565 -7.170 1.00 64.22 H new ATOM 0 HB3 LYS A 31 14.900 -15.993 -8.184 1.00 64.22 H new ATOM 0 HG2 LYS A 31 15.293 -13.179 -9.261 1.00 62.34 H new ATOM 0 HG3 LYS A 31 16.611 -14.267 -8.871 1.00 62.34 H new ATOM 0 HD2 LYS A 31 14.531 -15.481 -10.595 1.00 21.52 H new ATOM 0 HD3 LYS A 31 15.337 -14.106 -11.324 1.00 21.52 H new ATOM 0 HE2 LYS A 31 16.894 -15.654 -11.937 1.00 41.12 H new ATOM 0 HE3 LYS A 31 17.505 -15.406 -10.314 1.00 41.12 H new ATOM 0 HZ1 LYS A 31 17.230 -17.750 -10.796 1.00 11.43 H new ATOM 0 HZ2 LYS A 31 16.171 -17.286 -9.552 1.00 11.43 H new ATOM 0 HZ3 LYS A 31 15.579 -17.527 -11.125 1.00 11.43 H new ATOM 457 N VAL A 32 12.041 -16.516 -7.265 1.00 34.04 N ATOM 458 CA VAL A 32 11.288 -17.155 -6.192 1.00 65.25 C ATOM 459 C VAL A 32 11.926 -18.479 -5.785 1.00 2.32 C ATOM 460 O VAL A 32 12.261 -19.306 -6.634 1.00 22.20 O ATOM 461 CB VAL A 32 9.827 -17.408 -6.607 1.00 73.43 C ATOM 462 CG1 VAL A 32 9.763 -18.379 -7.776 1.00 11.10 C ATOM 463 CG2 VAL A 32 9.022 -17.930 -5.426 1.00 60.31 C ATOM 0 H VAL A 32 12.251 -17.127 -8.054 1.00 34.04 H new ATOM 0 HA VAL A 32 11.304 -16.472 -5.343 1.00 65.25 H new ATOM 0 HB VAL A 32 9.390 -16.462 -6.928 1.00 73.43 H new ATOM 0 HG11 VAL A 32 8.722 -18.545 -8.055 1.00 11.10 H new ATOM 0 HG12 VAL A 32 10.304 -17.962 -8.625 1.00 11.10 H new ATOM 0 HG13 VAL A 32 10.217 -19.327 -7.487 1.00 11.10 H new ATOM 0 HG21 VAL A 32 7.992 -18.104 -5.736 1.00 60.31 H new ATOM 0 HG22 VAL A 32 9.457 -18.865 -5.074 1.00 60.31 H new ATOM 0 HG23 VAL A 32 9.040 -17.196 -4.621 1.00 60.31 H new ATOM 473 N LEU A 33 12.091 -18.673 -4.482 1.00 35.50 N ATOM 474 CA LEU A 33 12.689 -19.898 -3.960 1.00 75.13 C ATOM 475 C LEU A 33 11.676 -21.038 -3.954 1.00 13.13 C ATOM 476 O LEU A 33 10.481 -20.821 -3.745 1.00 43.41 O ATOM 477 CB LEU A 33 13.222 -19.666 -2.546 1.00 4.12 C ATOM 478 CG LEU A 33 14.154 -18.468 -2.368 1.00 42.40 C ATOM 479 CD1 LEU A 33 14.108 -17.964 -0.933 1.00 61.02 C ATOM 480 CD2 LEU A 33 15.578 -18.836 -2.760 1.00 62.44 C ATOM 0 H LEU A 33 11.819 -17.998 -3.767 1.00 35.50 H new ATOM 0 HA LEU A 33 13.517 -20.176 -4.612 1.00 75.13 H new ATOM 0 HB2 LEU A 33 12.372 -19.542 -1.875 1.00 4.12 H new ATOM 0 HB3 LEU A 33 13.752 -20.564 -2.227 1.00 4.12 H new ATOM 0 HG LEU A 33 13.813 -17.667 -3.024 1.00 42.40 H new ATOM 0 HD11 LEU A 33 14.778 -17.111 -0.825 1.00 61.02 H new ATOM 0 HD12 LEU A 33 13.091 -17.660 -0.687 1.00 61.02 H new ATOM 0 HD13 LEU A 33 14.422 -18.760 -0.258 1.00 61.02 H new ATOM 0 HD21 LEU A 33 16.227 -17.971 -2.627 1.00 62.44 H new ATOM 0 HD22 LEU A 33 15.929 -19.653 -2.130 1.00 62.44 H new ATOM 0 HD23 LEU A 33 15.599 -19.148 -3.804 1.00 62.44 H new ATOM 492 N LEU A 34 12.160 -22.254 -4.182 1.00 44.45 N ATOM 493 CA LEU A 34 11.297 -23.430 -4.200 1.00 44.30 C ATOM 494 C LEU A 34 10.964 -23.883 -2.782 1.00 65.04 C ATOM 495 O LEU A 34 11.810 -23.835 -1.889 1.00 62.12 O ATOM 496 CB LEU A 34 11.971 -24.570 -4.967 1.00 14.40 C ATOM 497 CG LEU A 34 12.117 -24.369 -6.476 1.00 53.30 C ATOM 498 CD1 LEU A 34 13.279 -25.190 -7.013 1.00 21.23 C ATOM 499 CD2 LEU A 34 10.825 -24.739 -7.190 1.00 1.13 C ATOM 0 H LEU A 34 13.145 -22.451 -4.357 1.00 44.45 H new ATOM 0 HA LEU A 34 10.368 -23.161 -4.703 1.00 44.30 H new ATOM 0 HB2 LEU A 34 12.963 -24.729 -4.544 1.00 14.40 H new ATOM 0 HB3 LEU A 34 11.401 -25.483 -4.796 1.00 14.40 H new ATOM 0 HG LEU A 34 12.325 -23.316 -6.665 1.00 53.30 H new ATOM 0 HD11 LEU A 34 13.368 -25.035 -8.088 1.00 21.23 H new ATOM 0 HD12 LEU A 34 14.202 -24.878 -6.524 1.00 21.23 H new ATOM 0 HD13 LEU A 34 13.101 -26.247 -6.813 1.00 21.23 H new ATOM 0 HD21 LEU A 34 10.947 -24.590 -8.263 1.00 1.13 H new ATOM 0 HD22 LEU A 34 10.587 -25.784 -6.994 1.00 1.13 H new ATOM 0 HD23 LEU A 34 10.014 -24.108 -6.826 1.00 1.13 H new TER 511 LEU A 34