USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 473 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 3 GLN : amide:sc= 1.16 K(o=2.1,f=0.26) USER MOD Set 1.2: A 48 THR OG1 : rot 167:sc= 0.987 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -169:sc= 1.05 (180deg=0.99) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= 1.19 (180deg=0.681) USER MOD Single : A 10 ASN : amide:sc= -2.65! C(o=-2.6!,f=-6.9!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc=-0.00157 X(o=-0.0016,f=0) USER MOD Single : A 29 HIS : no HE2:sc= -0.546 K(o=-0.55,f=-4.1!) USER MOD Single : A 31 SER OG : rot -35:sc= 0.206 USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 39 LYS NZ :NH3+ 164:sc= -0.0356 (180deg=-0.284) USER MOD Single : A 40 SER OG : rot 38:sc= 0.0316 USER MOD Single : A 45 GLN :FLIP amide:sc= -1.6 F(o=-2.1!,f=-1.6) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 59 GLN : amide:sc= -0.0662 K(o=-0.066,f=-2.5) USER MOD Single : A 62 ASN :FLIP amide:sc= 0 F(o=-0.68,f=0) USER MOD Single : A 64 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 65 LYS NZ :NH3+ 175:sc= 1.25 (180deg=1.02) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.011 -4.141 -0.226 1.00 52.12 N ATOM 2 CA MET A 1 0.110 -2.854 -0.948 1.00 2.42 C ATOM 3 C MET A 1 1.359 -2.838 -1.830 1.00 32.21 C ATOM 4 O MET A 1 1.493 -1.998 -2.721 1.00 51.01 O ATOM 5 CB MET A 1 0.155 -1.692 0.055 1.00 62.21 C ATOM 6 CG MET A 1 0.343 -0.325 -0.584 1.00 73.44 C ATOM 7 SD MET A 1 -0.958 0.079 -1.766 1.00 42.12 S ATOM 8 CE MET A 1 -0.369 1.658 -2.379 1.00 34.14 C ATOM 0 H1 MET A 1 -0.950 -4.204 0.216 1.00 52.12 H new ATOM 0 H2 MET A 1 0.110 -4.927 -0.896 1.00 52.12 H new ATOM 0 H3 MET A 1 0.722 -4.197 0.510 1.00 52.12 H new ATOM 0 HA MET A 1 -0.762 -2.738 -1.591 1.00 2.42 H new ATOM 0 HB2 MET A 1 -0.771 -1.687 0.631 1.00 62.21 H new ATOM 0 HB3 MET A 1 0.968 -1.866 0.760 1.00 62.21 H new ATOM 0 HG2 MET A 1 0.367 0.436 0.196 1.00 73.44 H new ATOM 0 HG3 MET A 1 1.309 -0.295 -1.089 1.00 73.44 H new ATOM 0 HE1 MET A 1 -1.067 2.043 -3.123 1.00 34.14 H new ATOM 0 HE2 MET A 1 -0.294 2.364 -1.552 1.00 34.14 H new ATOM 0 HE3 MET A 1 0.612 1.528 -2.835 1.00 34.14 H new ATOM 20 N GLU A 2 2.258 -3.786 -1.613 1.00 63.41 N ATOM 21 CA GLU A 2 3.537 -3.770 -2.299 1.00 65.41 C ATOM 22 C GLU A 2 3.409 -4.398 -3.679 1.00 54.22 C ATOM 23 O GLU A 2 3.441 -5.617 -3.835 1.00 40.13 O ATOM 24 CB GLU A 2 4.643 -4.448 -1.465 1.00 31.35 C ATOM 25 CG GLU A 2 4.155 -5.423 -0.394 1.00 1.35 C ATOM 26 CD GLU A 2 3.417 -4.742 0.751 1.00 21.21 C ATOM 27 OE1 GLU A 2 4.030 -3.935 1.468 1.00 73.44 O ATOM 28 OE2 GLU A 2 2.202 -4.996 0.914 1.00 60.31 O ATOM 0 H GLU A 2 2.126 -4.569 -0.973 1.00 63.41 H new ATOM 0 HA GLU A 2 3.836 -2.730 -2.427 1.00 65.41 H new ATOM 0 HB2 GLU A 2 5.308 -4.983 -2.143 1.00 31.35 H new ATOM 0 HB3 GLU A 2 5.237 -3.672 -0.982 1.00 31.35 H new ATOM 0 HG2 GLU A 2 3.496 -6.158 -0.855 1.00 1.35 H new ATOM 0 HG3 GLU A 2 5.009 -5.968 0.007 1.00 1.35 H new ATOM 35 N GLN A 3 3.223 -3.540 -4.671 1.00 71.05 N ATOM 36 CA GLN A 3 3.034 -3.969 -6.046 1.00 14.20 C ATOM 37 C GLN A 3 4.329 -3.806 -6.828 1.00 13.22 C ATOM 38 O GLN A 3 4.971 -2.758 -6.760 1.00 13.20 O ATOM 39 CB GLN A 3 1.921 -3.140 -6.691 1.00 24.14 C ATOM 40 CG GLN A 3 1.448 -3.668 -8.034 1.00 14.42 C ATOM 41 CD GLN A 3 0.345 -2.818 -8.626 1.00 74.30 C ATOM 42 OE1 GLN A 3 0.600 -1.901 -9.407 1.00 64.42 O ATOM 43 NE2 GLN A 3 -0.889 -3.099 -8.236 1.00 32.15 N ATOM 0 H GLN A 3 3.199 -2.528 -4.544 1.00 71.05 H new ATOM 0 HA GLN A 3 2.751 -5.022 -6.058 1.00 14.20 H new ATOM 0 HB2 GLN A 3 1.071 -3.101 -6.009 1.00 24.14 H new ATOM 0 HB3 GLN A 3 2.274 -2.117 -6.820 1.00 24.14 H new ATOM 0 HG2 GLN A 3 2.289 -3.702 -8.726 1.00 14.42 H new ATOM 0 HG3 GLN A 3 1.092 -4.691 -7.915 1.00 14.42 H new ATOM 0 HE21 GLN A 3 -1.056 -3.868 -7.587 1.00 32.15 H new ATOM 0 HE22 GLN A 3 -1.672 -2.546 -8.585 1.00 32.15 H new ATOM 52 N GLY A 4 4.717 -4.839 -7.556 1.00 42.21 N ATOM 53 CA GLY A 4 5.943 -4.780 -8.319 1.00 3.53 C ATOM 54 C GLY A 4 5.904 -5.678 -9.534 1.00 31.23 C ATOM 55 O GLY A 4 5.008 -6.511 -9.671 1.00 31.21 O ATOM 0 H GLY A 4 4.205 -5.718 -7.632 1.00 42.21 H new ATOM 0 HA2 GLY A 4 6.123 -3.752 -8.635 1.00 3.53 H new ATOM 0 HA3 GLY A 4 6.779 -5.069 -7.682 1.00 3.53 H new ATOM 59 N THR A 5 6.875 -5.511 -10.415 1.00 71.33 N ATOM 60 CA THR A 5 6.953 -6.312 -11.621 1.00 64.32 C ATOM 61 C THR A 5 7.784 -7.566 -11.375 1.00 61.31 C ATOM 62 O THR A 5 8.900 -7.491 -10.848 1.00 74.51 O ATOM 63 CB THR A 5 7.574 -5.507 -12.778 1.00 35.00 C ATOM 64 OG1 THR A 5 6.842 -4.290 -12.978 1.00 20.22 O ATOM 65 CG2 THR A 5 7.578 -6.312 -14.070 1.00 31.43 C ATOM 0 H THR A 5 7.623 -4.824 -10.316 1.00 71.33 H new ATOM 0 HA THR A 5 5.938 -6.599 -11.896 1.00 64.32 H new ATOM 0 HB THR A 5 8.605 -5.277 -12.510 1.00 35.00 H new ATOM 0 HG1 THR A 5 7.244 -3.783 -13.714 1.00 20.22 H new ATOM 0 HG21 THR A 5 8.022 -5.717 -14.868 1.00 31.43 H new ATOM 0 HG22 THR A 5 8.160 -7.223 -13.929 1.00 31.43 H new ATOM 0 HG23 THR A 5 6.555 -6.573 -14.339 1.00 31.43 H new ATOM 73 N VAL A 6 7.227 -8.714 -11.732 1.00 24.13 N ATOM 74 CA VAL A 6 7.944 -9.970 -11.618 1.00 73.45 C ATOM 75 C VAL A 6 9.011 -10.045 -12.700 1.00 70.14 C ATOM 76 O VAL A 6 8.700 -10.258 -13.869 1.00 22.40 O ATOM 77 CB VAL A 6 6.996 -11.184 -11.751 1.00 2.42 C ATOM 78 CG1 VAL A 6 7.748 -12.490 -11.533 1.00 33.45 C ATOM 79 CG2 VAL A 6 5.832 -11.064 -10.781 1.00 14.33 C ATOM 0 H VAL A 6 6.281 -8.799 -12.103 1.00 24.13 H new ATOM 0 HA VAL A 6 8.402 -10.005 -10.630 1.00 73.45 H new ATOM 0 HB VAL A 6 6.597 -11.192 -12.765 1.00 2.42 H new ATOM 0 HG11 VAL A 6 7.058 -13.328 -11.632 1.00 33.45 H new ATOM 0 HG12 VAL A 6 8.540 -12.582 -12.276 1.00 33.45 H new ATOM 0 HG13 VAL A 6 8.185 -12.496 -10.534 1.00 33.45 H new ATOM 0 HG21 VAL A 6 5.177 -11.928 -10.890 1.00 14.33 H new ATOM 0 HG22 VAL A 6 6.212 -11.024 -9.760 1.00 14.33 H new ATOM 0 HG23 VAL A 6 5.272 -10.154 -10.996 1.00 14.33 H new ATOM 89 N LYS A 7 10.263 -9.854 -12.309 1.00 12.42 N ATOM 90 CA LYS A 7 11.361 -9.870 -13.263 1.00 64.03 C ATOM 91 C LYS A 7 11.596 -11.285 -13.770 1.00 5.14 C ATOM 92 O LYS A 7 11.875 -11.496 -14.950 1.00 51.22 O ATOM 93 CB LYS A 7 12.643 -9.312 -12.635 1.00 12.25 C ATOM 94 CG LYS A 7 13.839 -9.341 -13.579 1.00 12.04 C ATOM 95 CD LYS A 7 15.093 -8.760 -12.942 1.00 61.23 C ATOM 96 CE LYS A 7 14.969 -7.262 -12.713 1.00 12.23 C ATOM 97 NZ LYS A 7 16.249 -6.669 -12.249 1.00 20.11 N ATOM 0 H LYS A 7 10.542 -9.687 -11.342 1.00 12.42 H new ATOM 0 HA LYS A 7 11.090 -9.232 -14.104 1.00 64.03 H new ATOM 0 HB2 LYS A 7 12.466 -8.285 -12.316 1.00 12.25 H new ATOM 0 HB3 LYS A 7 12.881 -9.887 -11.740 1.00 12.25 H new ATOM 0 HG2 LYS A 7 14.033 -10.369 -13.885 1.00 12.04 H new ATOM 0 HG3 LYS A 7 13.600 -8.780 -14.482 1.00 12.04 H new ATOM 0 HD2 LYS A 7 15.282 -9.258 -11.991 1.00 61.23 H new ATOM 0 HD3 LYS A 7 15.952 -8.960 -13.583 1.00 61.23 H new ATOM 0 HE2 LYS A 7 14.658 -6.777 -13.638 1.00 12.23 H new ATOM 0 HE3 LYS A 7 14.190 -7.070 -11.975 1.00 12.23 H new ATOM 0 HZ1 LYS A 7 16.072 -5.719 -11.864 1.00 20.11 H new ATOM 0 HZ2 LYS A 7 16.662 -7.271 -11.509 1.00 20.11 H new ATOM 0 HZ3 LYS A 7 16.910 -6.601 -13.049 1.00 20.11 H new ATOM 111 N TRP A 8 11.464 -12.255 -12.876 1.00 24.43 N ATOM 112 CA TRP A 8 11.672 -13.648 -13.236 1.00 62.11 C ATOM 113 C TRP A 8 10.932 -14.551 -12.259 1.00 31.22 C ATOM 114 O TRP A 8 10.723 -14.180 -11.109 1.00 15.23 O ATOM 115 CB TRP A 8 13.170 -13.974 -13.247 1.00 32.21 C ATOM 116 CG TRP A 8 13.486 -15.266 -13.928 1.00 64.22 C ATOM 117 CD1 TRP A 8 13.121 -15.628 -15.192 1.00 20.11 C ATOM 118 CD2 TRP A 8 14.241 -16.358 -13.396 1.00 3.21 C ATOM 119 NE1 TRP A 8 13.589 -16.884 -15.473 1.00 53.53 N ATOM 120 CE2 TRP A 8 14.284 -17.354 -14.390 1.00 51.12 C ATOM 121 CE3 TRP A 8 14.883 -16.594 -12.178 1.00 1.21 C ATOM 122 CZ2 TRP A 8 14.943 -18.563 -14.201 1.00 32.35 C ATOM 123 CZ3 TRP A 8 15.538 -17.796 -11.992 1.00 30.20 C ATOM 124 CH2 TRP A 8 15.564 -18.767 -13.000 1.00 3.32 C ATOM 0 H TRP A 8 11.214 -12.102 -11.899 1.00 24.43 H new ATOM 0 HA TRP A 8 11.277 -13.821 -14.237 1.00 62.11 H new ATOM 0 HB2 TRP A 8 13.707 -13.167 -13.745 1.00 32.21 H new ATOM 0 HB3 TRP A 8 13.534 -14.013 -12.220 1.00 32.21 H new ATOM 0 HD1 TRP A 8 12.547 -15.014 -15.871 1.00 20.11 H new ATOM 0 HE1 TRP A 8 13.444 -17.388 -16.348 1.00 53.53 H new ATOM 0 HE3 TRP A 8 14.868 -15.850 -11.395 1.00 1.21 H new ATOM 0 HZ2 TRP A 8 14.964 -19.315 -14.976 1.00 32.35 H new ATOM 0 HZ3 TRP A 8 16.038 -17.990 -11.054 1.00 30.20 H new ATOM 0 HH2 TRP A 8 16.085 -19.697 -12.825 1.00 3.32 H new ATOM 135 N PHE A 9 10.522 -15.723 -12.716 1.00 74.20 N ATOM 136 CA PHE A 9 9.784 -16.645 -11.867 1.00 43.50 C ATOM 137 C PHE A 9 10.397 -18.040 -11.941 1.00 42.10 C ATOM 138 O PHE A 9 10.147 -18.796 -12.879 1.00 61.20 O ATOM 139 CB PHE A 9 8.309 -16.671 -12.288 1.00 21.01 C ATOM 140 CG PHE A 9 7.397 -17.330 -11.289 1.00 24.23 C ATOM 141 CD1 PHE A 9 7.064 -16.687 -10.108 1.00 64.25 C ATOM 142 CD2 PHE A 9 6.873 -18.590 -11.531 1.00 42.53 C ATOM 143 CE1 PHE A 9 6.226 -17.287 -9.185 1.00 23.02 C ATOM 144 CE2 PHE A 9 6.035 -19.195 -10.613 1.00 24.51 C ATOM 145 CZ PHE A 9 5.710 -18.543 -9.439 1.00 65.32 C ATOM 0 H PHE A 9 10.686 -16.058 -13.665 1.00 74.20 H new ATOM 0 HA PHE A 9 9.844 -16.306 -10.833 1.00 43.50 H new ATOM 0 HB2 PHE A 9 7.971 -15.648 -12.453 1.00 21.01 H new ATOM 0 HB3 PHE A 9 8.223 -17.192 -13.241 1.00 21.01 H new ATOM 0 HD1 PHE A 9 7.464 -15.704 -9.905 1.00 64.25 H new ATOM 0 HD2 PHE A 9 7.122 -19.105 -12.447 1.00 42.53 H new ATOM 0 HE1 PHE A 9 5.976 -16.775 -8.268 1.00 23.02 H new ATOM 0 HE2 PHE A 9 5.634 -20.178 -10.814 1.00 24.51 H new ATOM 0 HZ PHE A 9 5.054 -19.014 -8.722 1.00 65.32 H new ATOM 155 N ASN A 10 11.224 -18.369 -10.964 1.00 4.45 N ATOM 156 CA ASN A 10 11.861 -19.674 -10.914 1.00 33.21 C ATOM 157 C ASN A 10 10.919 -20.701 -10.293 1.00 64.23 C ATOM 158 O ASN A 10 11.066 -21.098 -9.132 1.00 61.22 O ATOM 159 CB ASN A 10 13.204 -19.619 -10.159 1.00 21.14 C ATOM 160 CG ASN A 10 13.152 -18.843 -8.845 1.00 73.22 C ATOM 161 OD1 ASN A 10 12.409 -17.877 -8.698 1.00 24.32 O ATOM 162 ND2 ASN A 10 13.966 -19.248 -7.886 1.00 53.44 N ATOM 0 H ASN A 10 11.471 -17.749 -10.193 1.00 4.45 H new ATOM 0 HA ASN A 10 12.080 -19.983 -11.936 1.00 33.21 H new ATOM 0 HB2 ASN A 10 13.535 -20.637 -9.954 1.00 21.14 H new ATOM 0 HB3 ASN A 10 13.954 -19.165 -10.807 1.00 21.14 H new ATOM 0 HD21 ASN A 10 13.988 -18.754 -6.994 1.00 53.44 H new ATOM 0 HD22 ASN A 10 14.572 -20.054 -8.038 1.00 53.44 H new ATOM 169 N ALA A 11 9.949 -21.133 -11.095 1.00 14.30 N ATOM 170 CA ALA A 11 8.909 -22.051 -10.649 1.00 12.12 C ATOM 171 C ALA A 11 9.483 -23.418 -10.303 1.00 60.44 C ATOM 172 O ALA A 11 8.927 -24.143 -9.477 1.00 34.34 O ATOM 173 CB ALA A 11 7.838 -22.188 -11.720 1.00 73.31 C ATOM 0 H ALA A 11 9.863 -20.855 -12.073 1.00 14.30 H new ATOM 0 HA ALA A 11 8.463 -21.638 -9.745 1.00 12.12 H new ATOM 0 HB1 ALA A 11 7.066 -22.876 -11.376 1.00 73.31 H new ATOM 0 HB2 ALA A 11 7.393 -21.212 -11.917 1.00 73.31 H new ATOM 0 HB3 ALA A 11 8.286 -22.574 -12.636 1.00 73.31 H new ATOM 179 N GLU A 12 10.594 -23.770 -10.938 1.00 45.31 N ATOM 180 CA GLU A 12 11.274 -25.020 -10.631 1.00 10.33 C ATOM 181 C GLU A 12 11.741 -25.021 -9.180 1.00 74.12 C ATOM 182 O GLU A 12 11.688 -26.042 -8.500 1.00 3.41 O ATOM 183 CB GLU A 12 12.466 -25.228 -11.566 1.00 60.24 C ATOM 184 CG GLU A 12 13.269 -26.479 -11.255 1.00 71.33 C ATOM 185 CD GLU A 12 14.472 -26.634 -12.155 1.00 12.33 C ATOM 186 OE1 GLU A 12 15.364 -25.760 -12.114 1.00 4.11 O ATOM 187 OE2 GLU A 12 14.527 -27.628 -12.912 1.00 53.51 O ATOM 0 H GLU A 12 11.041 -23.211 -11.665 1.00 45.31 H new ATOM 0 HA GLU A 12 10.571 -25.840 -10.778 1.00 10.33 H new ATOM 0 HB2 GLU A 12 12.106 -25.283 -12.594 1.00 60.24 H new ATOM 0 HB3 GLU A 12 13.122 -24.360 -11.504 1.00 60.24 H new ATOM 0 HG2 GLU A 12 13.598 -26.446 -10.216 1.00 71.33 H new ATOM 0 HG3 GLU A 12 12.627 -27.354 -11.358 1.00 71.33 H new ATOM 194 N LYS A 13 12.171 -23.861 -8.703 1.00 10.21 N ATOM 195 CA LYS A 13 12.635 -23.734 -7.332 1.00 55.52 C ATOM 196 C LYS A 13 11.441 -23.543 -6.410 1.00 32.14 C ATOM 197 O LYS A 13 11.501 -23.841 -5.216 1.00 23.51 O ATOM 198 CB LYS A 13 13.576 -22.537 -7.194 1.00 0.21 C ATOM 199 CG LYS A 13 14.662 -22.446 -8.262 1.00 11.01 C ATOM 200 CD LYS A 13 15.785 -23.455 -8.059 1.00 70.03 C ATOM 201 CE LYS A 13 15.443 -24.827 -8.622 1.00 74.22 C ATOM 202 NZ LYS A 13 16.641 -25.702 -8.691 1.00 23.40 N ATOM 0 H LYS A 13 12.207 -22.998 -9.245 1.00 10.21 H new ATOM 0 HA LYS A 13 13.175 -24.641 -7.059 1.00 55.52 H new ATOM 0 HB2 LYS A 13 12.983 -21.623 -7.221 1.00 0.21 H new ATOM 0 HB3 LYS A 13 14.053 -22.579 -6.215 1.00 0.21 H new ATOM 0 HG2 LYS A 13 14.213 -22.603 -9.243 1.00 11.01 H new ATOM 0 HG3 LYS A 13 15.081 -21.440 -8.261 1.00 11.01 H new ATOM 0 HD2 LYS A 13 16.692 -23.085 -8.537 1.00 70.03 H new ATOM 0 HD3 LYS A 13 16.000 -23.546 -6.994 1.00 70.03 H new ATOM 0 HE2 LYS A 13 14.683 -25.298 -7.999 1.00 74.22 H new ATOM 0 HE3 LYS A 13 15.015 -24.716 -9.618 1.00 74.22 H new ATOM 0 HZ1 LYS A 13 16.372 -26.629 -9.079 1.00 23.40 H new ATOM 0 HZ2 LYS A 13 17.356 -25.264 -9.306 1.00 23.40 H new ATOM 0 HZ3 LYS A 13 17.035 -25.827 -7.737 1.00 23.40 H new ATOM 216 N GLY A 14 10.356 -23.036 -6.985 1.00 32.20 N ATOM 217 CA GLY A 14 9.157 -22.767 -6.222 1.00 15.40 C ATOM 218 C GLY A 14 9.124 -21.341 -5.725 1.00 54.02 C ATOM 219 O GLY A 14 8.490 -21.039 -4.711 1.00 54.32 O ATOM 0 H GLY A 14 10.289 -22.805 -7.976 1.00 32.20 H new ATOM 0 HA2 GLY A 14 8.280 -22.958 -6.841 1.00 15.40 H new ATOM 0 HA3 GLY A 14 9.103 -23.450 -5.374 1.00 15.40 H new ATOM 223 N PHE A 15 9.803 -20.455 -6.440 1.00 22.15 N ATOM 224 CA PHE A 15 9.924 -19.074 -6.010 1.00 33.43 C ATOM 225 C PHE A 15 9.790 -18.125 -7.188 1.00 12.43 C ATOM 226 O PHE A 15 9.526 -18.545 -8.316 1.00 50.24 O ATOM 227 CB PHE A 15 11.272 -18.839 -5.315 1.00 3.14 C ATOM 228 CG PHE A 15 11.430 -19.575 -4.015 1.00 3.42 C ATOM 229 CD1 PHE A 15 10.805 -19.117 -2.865 1.00 32.03 C ATOM 230 CD2 PHE A 15 12.208 -20.718 -3.939 1.00 55.00 C ATOM 231 CE1 PHE A 15 10.953 -19.787 -1.667 1.00 60.52 C ATOM 232 CE2 PHE A 15 12.358 -21.393 -2.743 1.00 41.34 C ATOM 233 CZ PHE A 15 11.729 -20.926 -1.606 1.00 13.55 C ATOM 0 H PHE A 15 10.276 -20.669 -7.318 1.00 22.15 H new ATOM 0 HA PHE A 15 9.118 -18.876 -5.304 1.00 33.43 H new ATOM 0 HB2 PHE A 15 12.073 -19.140 -5.990 1.00 3.14 H new ATOM 0 HB3 PHE A 15 11.393 -17.771 -5.132 1.00 3.14 H new ATOM 0 HD1 PHE A 15 10.196 -18.226 -2.907 1.00 32.03 H new ATOM 0 HD2 PHE A 15 12.703 -21.086 -4.825 1.00 55.00 H new ATOM 0 HE1 PHE A 15 10.462 -19.420 -0.778 1.00 60.52 H new ATOM 0 HE2 PHE A 15 12.966 -22.284 -2.697 1.00 41.34 H new ATOM 0 HZ PHE A 15 11.844 -21.452 -0.670 1.00 13.55 H new ATOM 243 N GLY A 16 9.962 -16.848 -6.908 1.00 23.04 N ATOM 244 CA GLY A 16 9.982 -15.848 -7.950 1.00 64.41 C ATOM 245 C GLY A 16 10.780 -14.640 -7.521 1.00 24.44 C ATOM 246 O GLY A 16 11.052 -14.471 -6.332 1.00 23.05 O ATOM 0 H GLY A 16 10.090 -16.481 -5.965 1.00 23.04 H new ATOM 0 HA2 GLY A 16 10.414 -16.271 -8.857 1.00 64.41 H new ATOM 0 HA3 GLY A 16 8.962 -15.548 -8.192 1.00 64.41 H new ATOM 250 N PHE A 17 11.173 -13.810 -8.470 1.00 63.22 N ATOM 251 CA PHE A 17 11.891 -12.590 -8.152 1.00 12.23 C ATOM 252 C PHE A 17 11.141 -11.380 -8.685 1.00 42.25 C ATOM 253 O PHE A 17 10.728 -11.351 -9.851 1.00 72.12 O ATOM 254 CB PHE A 17 13.301 -12.618 -8.746 1.00 14.23 C ATOM 255 CG PHE A 17 14.157 -13.747 -8.240 1.00 71.44 C ATOM 256 CD1 PHE A 17 14.699 -13.707 -6.964 1.00 55.30 C ATOM 257 CD2 PHE A 17 14.423 -14.845 -9.042 1.00 24.15 C ATOM 258 CE1 PHE A 17 15.490 -14.742 -6.500 1.00 71.01 C ATOM 259 CE2 PHE A 17 15.215 -15.881 -8.583 1.00 2.04 C ATOM 260 CZ PHE A 17 15.748 -15.830 -7.310 1.00 22.12 C ATOM 0 H PHE A 17 11.007 -13.958 -9.465 1.00 63.22 H new ATOM 0 HA PHE A 17 11.967 -12.518 -7.067 1.00 12.23 H new ATOM 0 HB2 PHE A 17 13.225 -12.691 -9.831 1.00 14.23 H new ATOM 0 HB3 PHE A 17 13.796 -11.673 -8.524 1.00 14.23 H new ATOM 0 HD1 PHE A 17 14.501 -12.858 -6.326 1.00 55.30 H new ATOM 0 HD2 PHE A 17 14.007 -14.892 -10.037 1.00 24.15 H new ATOM 0 HE1 PHE A 17 15.906 -14.699 -5.504 1.00 71.01 H new ATOM 0 HE2 PHE A 17 15.417 -16.730 -9.220 1.00 2.04 H new ATOM 0 HZ PHE A 17 16.365 -16.639 -6.949 1.00 22.12 H new ATOM 270 N ILE A 18 10.996 -10.374 -7.839 1.00 12.53 N ATOM 271 CA ILE A 18 10.320 -9.146 -8.216 1.00 23.32 C ATOM 272 C ILE A 18 11.255 -7.961 -8.034 1.00 62.35 C ATOM 273 O ILE A 18 12.077 -7.945 -7.106 1.00 65.05 O ATOM 274 CB ILE A 18 9.034 -8.932 -7.379 1.00 1.11 C ATOM 275 CG1 ILE A 18 7.980 -9.977 -7.751 1.00 3.34 C ATOM 276 CG2 ILE A 18 8.477 -7.526 -7.560 1.00 41.33 C ATOM 277 CD1 ILE A 18 6.670 -9.803 -7.016 1.00 53.21 C ATOM 0 H ILE A 18 11.341 -10.385 -6.879 1.00 12.53 H new ATOM 0 HA ILE A 18 10.034 -9.228 -9.265 1.00 23.32 H new ATOM 0 HB ILE A 18 9.296 -9.051 -6.328 1.00 1.11 H new ATOM 0 HG12 ILE A 18 7.794 -9.928 -8.824 1.00 3.34 H new ATOM 0 HG13 ILE A 18 8.376 -10.971 -7.541 1.00 3.34 H new ATOM 0 HG21 ILE A 18 7.575 -7.412 -6.958 1.00 41.33 H new ATOM 0 HG22 ILE A 18 9.221 -6.796 -7.241 1.00 41.33 H new ATOM 0 HG23 ILE A 18 8.236 -7.363 -8.610 1.00 41.33 H new ATOM 0 HD11 ILE A 18 5.971 -10.578 -7.330 1.00 53.21 H new ATOM 0 HD12 ILE A 18 6.842 -9.882 -5.943 1.00 53.21 H new ATOM 0 HD13 ILE A 18 6.252 -8.823 -7.245 1.00 53.21 H new ATOM 289 N GLU A 19 11.135 -6.983 -8.922 1.00 2.41 N ATOM 290 CA GLU A 19 11.924 -5.774 -8.825 1.00 73.11 C ATOM 291 C GLU A 19 11.084 -4.663 -8.212 1.00 20.11 C ATOM 292 O GLU A 19 10.009 -4.328 -8.711 1.00 15.33 O ATOM 293 CB GLU A 19 12.470 -5.358 -10.199 1.00 20.35 C ATOM 294 CG GLU A 19 11.407 -5.123 -11.261 1.00 24.31 C ATOM 295 CD GLU A 19 12.002 -4.701 -12.588 1.00 71.01 C ATOM 296 OE1 GLU A 19 12.750 -3.701 -12.619 1.00 52.05 O ATOM 297 OE2 GLU A 19 11.737 -5.371 -13.608 1.00 62.34 O ATOM 0 H GLU A 19 10.496 -7.009 -9.717 1.00 2.41 H new ATOM 0 HA GLU A 19 12.781 -5.965 -8.179 1.00 73.11 H new ATOM 0 HB2 GLU A 19 13.055 -4.446 -10.081 1.00 20.35 H new ATOM 0 HB3 GLU A 19 13.153 -6.131 -10.553 1.00 20.35 H new ATOM 0 HG2 GLU A 19 10.827 -6.036 -11.399 1.00 24.31 H new ATOM 0 HG3 GLU A 19 10.715 -4.355 -10.915 1.00 24.31 H new ATOM 304 N ARG A 20 11.556 -4.130 -7.099 1.00 64.41 N ATOM 305 CA ARG A 20 10.839 -3.085 -6.398 1.00 1.42 C ATOM 306 C ARG A 20 11.707 -1.855 -6.202 1.00 51.50 C ATOM 307 O ARG A 20 12.845 -1.797 -6.669 1.00 24.32 O ATOM 308 CB ARG A 20 10.326 -3.588 -5.046 1.00 5.34 C ATOM 309 CG ARG A 20 8.936 -4.208 -5.117 1.00 4.14 C ATOM 310 CD ARG A 20 7.905 -3.190 -5.588 1.00 44.12 C ATOM 311 NE ARG A 20 7.845 -2.019 -4.710 1.00 73.21 N ATOM 312 CZ ARG A 20 7.465 -0.804 -5.112 1.00 15.42 C ATOM 313 NH1 ARG A 20 7.117 -0.590 -6.374 1.00 12.12 N ATOM 314 NH2 ARG A 20 7.437 0.204 -4.247 1.00 23.20 N ATOM 0 H ARG A 20 12.435 -4.406 -6.662 1.00 64.41 H new ATOM 0 HA ARG A 20 9.985 -2.805 -7.015 1.00 1.42 H new ATOM 0 HB2 ARG A 20 11.025 -4.326 -4.653 1.00 5.34 H new ATOM 0 HB3 ARG A 20 10.309 -2.757 -4.341 1.00 5.34 H new ATOM 0 HG2 ARG A 20 8.948 -5.059 -5.798 1.00 4.14 H new ATOM 0 HG3 ARG A 20 8.654 -4.589 -4.135 1.00 4.14 H new ATOM 0 HD2 ARG A 20 8.148 -2.871 -6.601 1.00 44.12 H new ATOM 0 HD3 ARG A 20 6.923 -3.662 -5.630 1.00 44.12 H new ATOM 0 HE ARG A 20 8.110 -2.139 -3.732 1.00 73.21 H new ATOM 0 HH11 ARG A 20 7.138 -1.357 -7.046 1.00 12.12 H new ATOM 0 HH12 ARG A 20 6.828 0.342 -6.672 1.00 12.12 H new ATOM 0 HH21 ARG A 20 7.706 0.050 -3.275 1.00 23.20 H new ATOM 0 HH22 ARG A 20 7.147 1.132 -4.555 1.00 23.20 H new ATOM 328 N GLU A 21 11.156 -0.895 -5.482 1.00 63.44 N ATOM 329 CA GLU A 21 11.779 0.402 -5.282 1.00 14.42 C ATOM 330 C GLU A 21 13.046 0.293 -4.428 1.00 63.12 C ATOM 331 O GLU A 21 13.957 1.109 -4.551 1.00 44.22 O ATOM 332 CB GLU A 21 10.751 1.323 -4.633 1.00 14.42 C ATOM 333 CG GLU A 21 11.102 2.794 -4.662 1.00 40.54 C ATOM 334 CD GLU A 21 9.882 3.657 -4.436 1.00 34.22 C ATOM 335 OE1 GLU A 21 9.527 3.907 -3.269 1.00 43.30 O ATOM 336 OE2 GLU A 21 9.247 4.066 -5.433 1.00 15.52 O ATOM 0 H GLU A 21 10.255 -0.994 -5.015 1.00 63.44 H new ATOM 0 HA GLU A 21 12.092 0.811 -6.242 1.00 14.42 H new ATOM 0 HB2 GLU A 21 9.793 1.184 -5.134 1.00 14.42 H new ATOM 0 HB3 GLU A 21 10.616 1.018 -3.595 1.00 14.42 H new ATOM 0 HG2 GLU A 21 11.847 3.007 -3.895 1.00 40.54 H new ATOM 0 HG3 GLU A 21 11.553 3.043 -5.623 1.00 40.54 H new ATOM 343 N ASN A 22 13.100 -0.723 -3.571 1.00 32.31 N ATOM 344 CA ASN A 22 14.266 -0.935 -2.713 1.00 61.04 C ATOM 345 C ASN A 22 15.301 -1.815 -3.413 1.00 63.14 C ATOM 346 O ASN A 22 16.485 -1.791 -3.079 1.00 12.43 O ATOM 347 CB ASN A 22 13.838 -1.584 -1.390 1.00 14.12 C ATOM 348 CG ASN A 22 14.978 -1.696 -0.388 1.00 45.12 C ATOM 349 OD1 ASN A 22 15.227 -0.775 0.390 1.00 55.21 O ATOM 350 ND2 ASN A 22 15.665 -2.831 -0.384 1.00 44.22 N ATOM 0 H ASN A 22 12.355 -1.410 -3.451 1.00 32.31 H new ATOM 0 HA ASN A 22 14.719 0.035 -2.506 1.00 61.04 H new ATOM 0 HB2 ASN A 22 13.030 -1.000 -0.949 1.00 14.12 H new ATOM 0 HB3 ASN A 22 13.439 -2.578 -1.591 1.00 14.12 H new ATOM 0 HD21 ASN A 22 16.429 -2.963 0.279 1.00 44.22 H new ATOM 0 HD22 ASN A 22 15.429 -3.572 -1.044 1.00 44.22 H new ATOM 357 N GLY A 23 14.850 -2.578 -4.396 1.00 34.34 N ATOM 358 CA GLY A 23 15.731 -3.497 -5.090 1.00 40.14 C ATOM 359 C GLY A 23 14.960 -4.598 -5.786 1.00 63.52 C ATOM 360 O GLY A 23 13.759 -4.754 -5.559 1.00 62.03 O ATOM 0 H GLY A 23 13.886 -2.578 -4.728 1.00 34.34 H new ATOM 0 HA2 GLY A 23 16.323 -2.949 -5.823 1.00 40.14 H new ATOM 0 HA3 GLY A 23 16.431 -3.937 -4.379 1.00 40.14 H new ATOM 364 N ASP A 24 15.637 -5.355 -6.638 1.00 70.44 N ATOM 365 CA ASP A 24 14.993 -6.432 -7.382 1.00 70.31 C ATOM 366 C ASP A 24 15.384 -7.789 -6.813 1.00 13.02 C ATOM 367 O ASP A 24 15.856 -8.678 -7.524 1.00 43.00 O ATOM 368 CB ASP A 24 15.363 -6.347 -8.868 1.00 40.05 C ATOM 369 CG ASP A 24 16.853 -6.478 -9.133 1.00 1.11 C ATOM 370 OD1 ASP A 24 17.629 -5.654 -8.610 1.00 2.24 O ATOM 371 OD2 ASP A 24 17.248 -7.399 -9.880 1.00 63.31 O ATOM 0 H ASP A 24 16.632 -5.244 -6.832 1.00 70.44 H new ATOM 0 HA ASP A 24 13.913 -6.320 -7.284 1.00 70.31 H new ATOM 0 HB2 ASP A 24 14.836 -7.132 -9.410 1.00 40.05 H new ATOM 0 HB3 ASP A 24 15.014 -5.394 -9.267 1.00 40.05 H new ATOM 376 N ASP A 25 15.134 -7.957 -5.528 1.00 43.33 N ATOM 377 CA ASP A 25 15.483 -9.184 -4.831 1.00 42.02 C ATOM 378 C ASP A 25 14.335 -9.631 -3.939 1.00 43.31 C ATOM 379 O ASP A 25 14.545 -10.264 -2.903 1.00 41.43 O ATOM 380 CB ASP A 25 16.763 -8.983 -4.009 1.00 2.34 C ATOM 381 CG ASP A 25 16.629 -7.936 -2.915 1.00 43.02 C ATOM 382 OD1 ASP A 25 16.369 -6.756 -3.236 1.00 53.13 O ATOM 383 OD2 ASP A 25 16.810 -8.283 -1.728 1.00 43.33 O ATOM 0 H ASP A 25 14.687 -7.254 -4.940 1.00 43.33 H new ATOM 0 HA ASP A 25 15.667 -9.965 -5.568 1.00 42.02 H new ATOM 0 HB2 ASP A 25 17.047 -9.933 -3.557 1.00 2.34 H new ATOM 0 HB3 ASP A 25 17.573 -8.694 -4.679 1.00 2.34 H new ATOM 388 N VAL A 26 13.114 -9.351 -4.373 1.00 74.23 N ATOM 389 CA VAL A 26 11.942 -9.707 -3.585 1.00 21.32 C ATOM 390 C VAL A 26 11.542 -11.153 -3.864 1.00 73.41 C ATOM 391 O VAL A 26 11.109 -11.486 -4.971 1.00 55.01 O ATOM 392 CB VAL A 26 10.747 -8.775 -3.888 1.00 53.24 C ATOM 393 CG1 VAL A 26 9.561 -9.112 -2.995 1.00 12.14 C ATOM 394 CG2 VAL A 26 11.145 -7.315 -3.722 1.00 21.43 C ATOM 0 H VAL A 26 12.910 -8.884 -5.256 1.00 74.23 H new ATOM 0 HA VAL A 26 12.206 -9.593 -2.534 1.00 21.32 H new ATOM 0 HB VAL A 26 10.450 -8.932 -4.925 1.00 53.24 H new ATOM 0 HG11 VAL A 26 8.731 -8.444 -3.225 1.00 12.14 H new ATOM 0 HG12 VAL A 26 9.256 -10.144 -3.170 1.00 12.14 H new ATOM 0 HG13 VAL A 26 9.846 -8.990 -1.950 1.00 12.14 H new ATOM 0 HG21 VAL A 26 10.288 -6.677 -3.940 1.00 21.43 H new ATOM 0 HG22 VAL A 26 11.474 -7.142 -2.698 1.00 21.43 H new ATOM 0 HG23 VAL A 26 11.958 -7.079 -4.409 1.00 21.43 H new ATOM 404 N PHE A 27 11.708 -12.003 -2.856 1.00 73.22 N ATOM 405 CA PHE A 27 11.441 -13.432 -2.996 1.00 2.44 C ATOM 406 C PHE A 27 9.947 -13.738 -2.986 1.00 72.32 C ATOM 407 O PHE A 27 9.258 -13.503 -1.993 1.00 32.23 O ATOM 408 CB PHE A 27 12.117 -14.228 -1.876 1.00 4.43 C ATOM 409 CG PHE A 27 13.616 -14.172 -1.900 1.00 64.32 C ATOM 410 CD1 PHE A 27 14.326 -14.736 -2.946 1.00 65.54 C ATOM 411 CD2 PHE A 27 14.314 -13.561 -0.872 1.00 62.11 C ATOM 412 CE1 PHE A 27 15.706 -14.692 -2.966 1.00 74.41 C ATOM 413 CE2 PHE A 27 15.693 -13.515 -0.887 1.00 12.32 C ATOM 414 CZ PHE A 27 16.391 -14.081 -1.935 1.00 65.33 C ATOM 0 H PHE A 27 12.028 -11.726 -1.928 1.00 73.22 H new ATOM 0 HA PHE A 27 11.852 -13.730 -3.960 1.00 2.44 H new ATOM 0 HB2 PHE A 27 11.766 -13.852 -0.915 1.00 4.43 H new ATOM 0 HB3 PHE A 27 11.802 -15.269 -1.945 1.00 4.43 H new ATOM 0 HD1 PHE A 27 13.795 -15.216 -3.755 1.00 65.54 H new ATOM 0 HD2 PHE A 27 13.773 -13.116 -0.050 1.00 62.11 H new ATOM 0 HE1 PHE A 27 16.249 -15.135 -3.788 1.00 74.41 H new ATOM 0 HE2 PHE A 27 16.226 -13.036 -0.079 1.00 12.32 H new ATOM 0 HZ PHE A 27 17.470 -14.046 -1.948 1.00 65.33 H new ATOM 424 N VAL A 28 9.459 -14.274 -4.089 1.00 1.21 N ATOM 425 CA VAL A 28 8.078 -14.716 -4.186 1.00 64.51 C ATOM 426 C VAL A 28 7.969 -16.175 -3.758 1.00 1.11 C ATOM 427 O VAL A 28 8.796 -16.995 -4.142 1.00 34.22 O ATOM 428 CB VAL A 28 7.543 -14.565 -5.626 1.00 54.45 C ATOM 429 CG1 VAL A 28 6.108 -15.059 -5.737 1.00 31.12 C ATOM 430 CG2 VAL A 28 7.647 -13.120 -6.077 1.00 33.45 C ATOM 0 H VAL A 28 10.004 -14.415 -4.939 1.00 1.21 H new ATOM 0 HA VAL A 28 7.478 -14.090 -3.526 1.00 64.51 H new ATOM 0 HB VAL A 28 8.158 -15.182 -6.281 1.00 54.45 H new ATOM 0 HG11 VAL A 28 5.760 -14.939 -6.763 1.00 31.12 H new ATOM 0 HG12 VAL A 28 6.063 -16.112 -5.459 1.00 31.12 H new ATOM 0 HG13 VAL A 28 5.471 -14.480 -5.068 1.00 31.12 H new ATOM 0 HG21 VAL A 28 7.266 -13.028 -7.094 1.00 33.45 H new ATOM 0 HG22 VAL A 28 7.060 -12.488 -5.411 1.00 33.45 H new ATOM 0 HG23 VAL A 28 8.690 -12.805 -6.050 1.00 33.45 H new ATOM 440 N HIS A 29 6.962 -16.488 -2.953 1.00 70.41 N ATOM 441 CA HIS A 29 6.740 -17.858 -2.497 1.00 54.24 C ATOM 442 C HIS A 29 5.593 -18.484 -3.278 1.00 62.51 C ATOM 443 O HIS A 29 4.536 -17.874 -3.401 1.00 24.42 O ATOM 444 CB HIS A 29 6.384 -17.883 -1.005 1.00 54.33 C ATOM 445 CG HIS A 29 7.405 -17.258 -0.107 1.00 1.04 C ATOM 446 ND1 HIS A 29 7.332 -15.948 0.306 1.00 53.03 N ATOM 447 CD2 HIS A 29 8.514 -17.772 0.475 1.00 11.41 C ATOM 448 CE1 HIS A 29 8.344 -15.685 1.103 1.00 43.43 C ATOM 449 NE2 HIS A 29 9.080 -16.772 1.225 1.00 1.25 N ATOM 0 H HIS A 29 6.284 -15.812 -2.601 1.00 70.41 H new ATOM 0 HA HIS A 29 7.659 -18.421 -2.660 1.00 54.24 H new ATOM 0 HB2 HIS A 29 5.433 -17.369 -0.864 1.00 54.33 H new ATOM 0 HB3 HIS A 29 6.236 -18.918 -0.698 1.00 54.33 H new ATOM 0 HD1 HIS A 29 6.606 -15.284 0.036 1.00 53.03 H new ATOM 0 HD2 HIS A 29 8.884 -18.781 0.369 1.00 11.41 H new ATOM 0 HE1 HIS A 29 8.540 -14.736 1.579 1.00 43.43 H new ATOM 458 N PHE A 30 5.787 -19.699 -3.788 1.00 12.31 N ATOM 459 CA PHE A 30 4.717 -20.406 -4.499 1.00 64.31 C ATOM 460 C PHE A 30 3.507 -20.603 -3.583 1.00 34.32 C ATOM 461 O PHE A 30 2.369 -20.665 -4.038 1.00 32.42 O ATOM 462 CB PHE A 30 5.207 -21.767 -5.022 1.00 11.03 C ATOM 463 CG PHE A 30 5.431 -22.798 -3.946 1.00 73.41 C ATOM 464 CD1 PHE A 30 6.534 -22.728 -3.111 1.00 4.11 C ATOM 465 CD2 PHE A 30 4.528 -23.835 -3.769 1.00 51.23 C ATOM 466 CE1 PHE A 30 6.733 -23.670 -2.121 1.00 54.11 C ATOM 467 CE2 PHE A 30 4.722 -24.781 -2.780 1.00 31.22 C ATOM 468 CZ PHE A 30 5.826 -24.697 -1.955 1.00 13.53 C ATOM 0 H PHE A 30 6.666 -20.213 -3.725 1.00 12.31 H new ATOM 0 HA PHE A 30 4.421 -19.796 -5.352 1.00 64.31 H new ATOM 0 HB2 PHE A 30 4.478 -22.154 -5.734 1.00 11.03 H new ATOM 0 HB3 PHE A 30 6.139 -21.620 -5.568 1.00 11.03 H new ATOM 0 HD1 PHE A 30 7.247 -21.927 -3.236 1.00 4.11 H new ATOM 0 HD2 PHE A 30 3.663 -23.905 -4.411 1.00 51.23 H new ATOM 0 HE1 PHE A 30 7.598 -23.603 -1.477 1.00 54.11 H new ATOM 0 HE2 PHE A 30 4.011 -25.584 -2.653 1.00 31.22 H new ATOM 0 HZ PHE A 30 5.980 -25.434 -1.181 1.00 13.53 H new ATOM 478 N SER A 31 3.771 -20.668 -2.282 1.00 24.34 N ATOM 479 CA SER A 31 2.728 -20.868 -1.286 1.00 2.03 C ATOM 480 C SER A 31 1.901 -19.591 -1.095 1.00 22.41 C ATOM 481 O SER A 31 0.908 -19.582 -0.367 1.00 21.44 O ATOM 482 CB SER A 31 3.369 -21.300 0.040 1.00 23.33 C ATOM 483 OG SER A 31 2.396 -21.697 0.991 1.00 61.21 O ATOM 0 H SER A 31 4.709 -20.584 -1.891 1.00 24.34 H new ATOM 0 HA SER A 31 2.052 -21.650 -1.632 1.00 2.03 H new ATOM 0 HB2 SER A 31 4.058 -22.125 -0.141 1.00 23.33 H new ATOM 0 HB3 SER A 31 3.958 -20.476 0.444 1.00 23.33 H new ATOM 0 HG SER A 31 1.595 -21.142 0.890 1.00 61.21 H new ATOM 489 N ALA A 32 2.312 -18.515 -1.752 1.00 31.13 N ATOM 490 CA ALA A 32 1.626 -17.238 -1.628 1.00 3.33 C ATOM 491 C ALA A 32 0.658 -17.017 -2.781 1.00 12.21 C ATOM 492 O ALA A 32 -0.253 -16.188 -2.690 1.00 54.33 O ATOM 493 CB ALA A 32 2.637 -16.107 -1.569 1.00 60.01 C ATOM 0 H ALA A 32 3.118 -18.502 -2.377 1.00 31.13 H new ATOM 0 HA ALA A 32 1.049 -17.252 -0.703 1.00 3.33 H new ATOM 0 HB1 ALA A 32 2.113 -15.155 -1.476 1.00 60.01 H new ATOM 0 HB2 ALA A 32 3.290 -16.247 -0.708 1.00 60.01 H new ATOM 0 HB3 ALA A 32 3.234 -16.105 -2.481 1.00 60.01 H new ATOM 499 N ILE A 33 0.860 -17.761 -3.863 1.00 34.25 N ATOM 500 CA ILE A 33 0.037 -17.616 -5.057 1.00 43.22 C ATOM 501 C ILE A 33 -1.320 -18.278 -4.859 1.00 71.03 C ATOM 502 O ILE A 33 -1.405 -19.460 -4.514 1.00 74.05 O ATOM 503 CB ILE A 33 0.720 -18.209 -6.325 1.00 45.14 C ATOM 504 CG1 ILE A 33 1.831 -17.287 -6.847 1.00 70.45 C ATOM 505 CG2 ILE A 33 -0.298 -18.465 -7.432 1.00 10.23 C ATOM 506 CD1 ILE A 33 3.080 -17.267 -5.994 1.00 71.11 C ATOM 0 H ILE A 33 1.588 -18.472 -3.937 1.00 34.25 H new ATOM 0 HA ILE A 33 -0.094 -16.546 -5.215 1.00 43.22 H new ATOM 0 HB ILE A 33 1.166 -19.159 -6.031 1.00 45.14 H new ATOM 0 HG12 ILE A 33 2.100 -17.598 -7.856 1.00 70.45 H new ATOM 0 HG13 ILE A 33 1.440 -16.272 -6.920 1.00 70.45 H new ATOM 0 HG21 ILE A 33 0.209 -18.879 -8.304 1.00 10.23 H new ATOM 0 HG22 ILE A 33 -1.049 -19.172 -7.079 1.00 10.23 H new ATOM 0 HG23 ILE A 33 -0.782 -17.527 -7.705 1.00 10.23 H new ATOM 0 HD11 ILE A 33 3.812 -16.591 -6.436 1.00 71.11 H new ATOM 0 HD12 ILE A 33 2.829 -16.925 -4.990 1.00 71.11 H new ATOM 0 HD13 ILE A 33 3.500 -18.271 -5.941 1.00 71.11 H new ATOM 518 N GLN A 34 -2.376 -17.499 -5.044 1.00 64.43 N ATOM 519 CA GLN A 34 -3.722 -18.043 -5.073 1.00 1.33 C ATOM 520 C GLN A 34 -3.943 -18.747 -6.406 1.00 44.14 C ATOM 521 O GLN A 34 -3.851 -18.134 -7.469 1.00 3.34 O ATOM 522 CB GLN A 34 -4.762 -16.939 -4.860 1.00 51.31 C ATOM 523 CG GLN A 34 -4.593 -15.761 -5.799 1.00 41.02 C ATOM 524 CD GLN A 34 -5.642 -14.692 -5.601 1.00 3.43 C ATOM 525 OE1 GLN A 34 -6.785 -14.970 -5.237 1.00 44.34 O ATOM 526 NE2 GLN A 34 -5.250 -13.459 -5.836 1.00 73.21 N ATOM 0 H GLN A 34 -2.325 -16.489 -5.176 1.00 64.43 H new ATOM 0 HA GLN A 34 -3.839 -18.761 -4.261 1.00 1.33 H new ATOM 0 HB2 GLN A 34 -5.759 -17.359 -4.993 1.00 51.31 H new ATOM 0 HB3 GLN A 34 -4.699 -16.585 -3.831 1.00 51.31 H new ATOM 0 HG2 GLN A 34 -3.605 -15.325 -5.651 1.00 41.02 H new ATOM 0 HG3 GLN A 34 -4.634 -16.116 -6.829 1.00 41.02 H new ATOM 0 HE21 GLN A 34 -4.292 -13.277 -6.136 1.00 73.21 H new ATOM 0 HE22 GLN A 34 -5.904 -12.685 -5.718 1.00 73.21 H new ATOM 535 N GLY A 35 -4.215 -20.034 -6.337 1.00 50.04 N ATOM 536 CA GLY A 35 -4.277 -20.846 -7.533 1.00 72.12 C ATOM 537 C GLY A 35 -5.639 -20.829 -8.186 1.00 40.33 C ATOM 538 O GLY A 35 -6.258 -19.768 -8.317 1.00 30.14 O ATOM 0 H GLY A 35 -4.396 -20.538 -5.469 1.00 50.04 H new ATOM 0 HA2 GLY A 35 -3.533 -20.490 -8.246 1.00 72.12 H new ATOM 0 HA3 GLY A 35 -4.013 -21.873 -7.282 1.00 72.12 H new ATOM 542 N ASP A 36 -6.097 -22.011 -8.588 1.00 55.23 N ATOM 543 CA ASP A 36 -7.377 -22.189 -9.278 1.00 22.01 C ATOM 544 C ASP A 36 -7.302 -21.622 -10.693 1.00 70.32 C ATOM 545 O ASP A 36 -7.165 -22.373 -11.660 1.00 51.34 O ATOM 546 CB ASP A 36 -8.537 -21.550 -8.503 1.00 53.21 C ATOM 547 CG ASP A 36 -9.893 -21.937 -9.060 1.00 23.22 C ATOM 548 OD1 ASP A 36 -10.287 -21.401 -10.115 1.00 21.50 O ATOM 549 OD2 ASP A 36 -10.579 -22.773 -8.429 1.00 15.42 O ATOM 0 H ASP A 36 -5.587 -22.883 -8.444 1.00 55.23 H new ATOM 0 HA ASP A 36 -7.573 -23.260 -9.336 1.00 22.01 H new ATOM 0 HB2 ASP A 36 -8.479 -21.850 -7.457 1.00 53.21 H new ATOM 0 HB3 ASP A 36 -8.433 -20.465 -8.530 1.00 53.21 H new ATOM 554 N GLY A 37 -7.349 -20.300 -10.805 1.00 31.54 N ATOM 555 CA GLY A 37 -7.265 -19.655 -12.099 1.00 75.32 C ATOM 556 C GLY A 37 -5.855 -19.674 -12.651 1.00 34.13 C ATOM 557 O GLY A 37 -5.624 -20.121 -13.777 1.00 3.00 O ATOM 0 H GLY A 37 -7.444 -19.661 -10.016 1.00 31.54 H new ATOM 0 HA2 GLY A 37 -7.935 -20.156 -12.798 1.00 75.32 H new ATOM 0 HA3 GLY A 37 -7.607 -18.624 -12.013 1.00 75.32 H new ATOM 561 N PHE A 38 -4.908 -19.199 -11.855 1.00 43.34 N ATOM 562 CA PHE A 38 -3.509 -19.177 -12.256 1.00 32.32 C ATOM 563 C PHE A 38 -2.629 -19.778 -11.169 1.00 35.30 C ATOM 564 O PHE A 38 -2.586 -19.281 -10.049 1.00 41.15 O ATOM 565 CB PHE A 38 -3.049 -17.749 -12.563 1.00 51.24 C ATOM 566 CG PHE A 38 -3.669 -17.161 -13.799 1.00 31.23 C ATOM 567 CD1 PHE A 38 -3.202 -17.513 -15.054 1.00 25.03 C ATOM 568 CD2 PHE A 38 -4.713 -16.256 -13.704 1.00 30.55 C ATOM 569 CE1 PHE A 38 -3.765 -16.972 -16.194 1.00 2.31 C ATOM 570 CE2 PHE A 38 -5.281 -15.712 -14.841 1.00 31.05 C ATOM 571 CZ PHE A 38 -4.806 -16.071 -16.088 1.00 71.31 C ATOM 0 H PHE A 38 -5.084 -18.822 -10.924 1.00 43.34 H new ATOM 0 HA PHE A 38 -3.414 -19.777 -13.161 1.00 32.32 H new ATOM 0 HB2 PHE A 38 -3.285 -17.111 -11.711 1.00 51.24 H new ATOM 0 HB3 PHE A 38 -1.965 -17.743 -12.675 1.00 51.24 H new ATOM 0 HD1 PHE A 38 -2.389 -18.218 -15.143 1.00 25.03 H new ATOM 0 HD2 PHE A 38 -5.087 -15.972 -12.732 1.00 30.55 H new ATOM 0 HE1 PHE A 38 -3.391 -17.254 -17.167 1.00 2.31 H new ATOM 0 HE2 PHE A 38 -6.095 -15.007 -14.755 1.00 31.05 H new ATOM 0 HZ PHE A 38 -5.248 -15.648 -16.978 1.00 71.31 H new ATOM 581 N LYS A 39 -1.936 -20.853 -11.510 1.00 72.23 N ATOM 582 CA LYS A 39 -1.019 -21.506 -10.580 1.00 64.24 C ATOM 583 C LYS A 39 0.414 -21.035 -10.806 1.00 74.24 C ATOM 584 O LYS A 39 1.359 -21.606 -10.267 1.00 53.32 O ATOM 585 CB LYS A 39 -1.108 -23.035 -10.723 1.00 4.32 C ATOM 586 CG LYS A 39 -1.094 -23.542 -12.168 1.00 60.31 C ATOM 587 CD LYS A 39 0.286 -23.471 -12.804 1.00 4.10 C ATOM 588 CE LYS A 39 1.234 -24.505 -12.214 1.00 75.41 C ATOM 589 NZ LYS A 39 0.806 -25.893 -12.529 1.00 2.31 N ATOM 0 H LYS A 39 -1.989 -21.296 -12.427 1.00 72.23 H new ATOM 0 HA LYS A 39 -1.312 -21.231 -9.567 1.00 64.24 H new ATOM 0 HB2 LYS A 39 -0.274 -23.486 -10.185 1.00 4.32 H new ATOM 0 HB3 LYS A 39 -2.022 -23.379 -10.240 1.00 4.32 H new ATOM 0 HG2 LYS A 39 -1.447 -24.573 -12.190 1.00 60.31 H new ATOM 0 HG3 LYS A 39 -1.793 -22.953 -12.762 1.00 60.31 H new ATOM 0 HD2 LYS A 39 0.199 -23.629 -13.879 1.00 4.10 H new ATOM 0 HD3 LYS A 39 0.701 -22.473 -12.661 1.00 4.10 H new ATOM 0 HE2 LYS A 39 2.239 -24.338 -12.601 1.00 75.41 H new ATOM 0 HE3 LYS A 39 1.283 -24.377 -11.133 1.00 75.41 H new ATOM 0 HZ1 LYS A 39 1.595 -26.548 -12.355 1.00 2.31 H new ATOM 0 HZ2 LYS A 39 0.000 -26.153 -11.925 1.00 2.31 H new ATOM 0 HZ3 LYS A 39 0.522 -25.951 -13.528 1.00 2.31 H new ATOM 603 N SER A 40 0.564 -19.995 -11.612 1.00 40.34 N ATOM 604 CA SER A 40 1.877 -19.477 -11.952 1.00 12.35 C ATOM 605 C SER A 40 1.779 -17.999 -12.304 1.00 62.44 C ATOM 606 O SER A 40 0.720 -17.518 -12.718 1.00 0.15 O ATOM 607 CB SER A 40 2.463 -20.267 -13.128 1.00 41.41 C ATOM 608 OG SER A 40 3.814 -19.914 -13.372 1.00 62.50 O ATOM 0 H SER A 40 -0.212 -19.493 -12.043 1.00 40.34 H new ATOM 0 HA SER A 40 2.537 -19.588 -11.092 1.00 12.35 H new ATOM 0 HB2 SER A 40 2.397 -21.335 -12.919 1.00 41.41 H new ATOM 0 HB3 SER A 40 1.870 -20.081 -14.024 1.00 41.41 H new ATOM 0 HG SER A 40 4.273 -19.768 -12.519 1.00 62.50 H new ATOM 614 N LEU A 41 2.880 -17.286 -12.132 1.00 53.01 N ATOM 615 CA LEU A 41 2.938 -15.878 -12.471 1.00 23.43 C ATOM 616 C LEU A 41 3.778 -15.689 -13.723 1.00 24.24 C ATOM 617 O LEU A 41 4.857 -16.270 -13.847 1.00 20.01 O ATOM 618 CB LEU A 41 3.522 -15.062 -11.314 1.00 52.24 C ATOM 619 CG LEU A 41 2.697 -15.072 -10.024 1.00 44.40 C ATOM 620 CD1 LEU A 41 3.394 -14.256 -8.947 1.00 53.35 C ATOM 621 CD2 LEU A 41 1.297 -14.532 -10.278 1.00 41.11 C ATOM 0 H LEU A 41 3.750 -17.664 -11.757 1.00 53.01 H new ATOM 0 HA LEU A 41 1.925 -15.522 -12.658 1.00 23.43 H new ATOM 0 HB2 LEU A 41 4.519 -15.441 -11.091 1.00 52.24 H new ATOM 0 HB3 LEU A 41 3.640 -14.029 -11.643 1.00 52.24 H new ATOM 0 HG LEU A 41 2.608 -16.102 -9.679 1.00 44.40 H new ATOM 0 HD11 LEU A 41 2.797 -14.271 -8.035 1.00 53.35 H new ATOM 0 HD12 LEU A 41 4.376 -14.684 -8.745 1.00 53.35 H new ATOM 0 HD13 LEU A 41 3.510 -13.227 -9.288 1.00 53.35 H new ATOM 0 HD21 LEU A 41 0.727 -14.548 -9.349 1.00 41.11 H new ATOM 0 HD22 LEU A 41 1.363 -13.508 -10.646 1.00 41.11 H new ATOM 0 HD23 LEU A 41 0.797 -15.153 -11.021 1.00 41.11 H new ATOM 633 N ASP A 42 3.277 -14.888 -14.647 1.00 71.31 N ATOM 634 CA ASP A 42 3.978 -14.628 -15.894 1.00 52.21 C ATOM 635 C ASP A 42 5.014 -13.533 -15.695 1.00 11.05 C ATOM 636 O ASP A 42 4.684 -12.421 -15.269 1.00 12.15 O ATOM 637 CB ASP A 42 2.993 -14.206 -16.990 1.00 12.43 C ATOM 638 CG ASP A 42 1.984 -15.285 -17.333 1.00 51.44 C ATOM 639 OD1 ASP A 42 0.955 -15.389 -16.629 1.00 21.22 O ATOM 640 OD2 ASP A 42 2.201 -16.015 -18.322 1.00 34.13 O ATOM 0 H ASP A 42 2.384 -14.404 -14.557 1.00 71.31 H new ATOM 0 HA ASP A 42 4.477 -15.547 -16.202 1.00 52.21 H new ATOM 0 HB2 ASP A 42 2.462 -13.310 -16.667 1.00 12.43 H new ATOM 0 HB3 ASP A 42 3.551 -13.940 -17.888 1.00 12.43 H new ATOM 645 N GLU A 43 6.264 -13.846 -15.999 1.00 31.33 N ATOM 646 CA GLU A 43 7.338 -12.880 -15.844 1.00 13.32 C ATOM 647 C GLU A 43 7.116 -11.683 -16.759 1.00 20.31 C ATOM 648 O GLU A 43 6.703 -11.823 -17.912 1.00 10.45 O ATOM 649 CB GLU A 43 8.724 -13.521 -16.060 1.00 24.10 C ATOM 650 CG GLU A 43 8.802 -14.577 -17.159 1.00 71.21 C ATOM 651 CD GLU A 43 8.731 -14.011 -18.563 1.00 34.54 C ATOM 652 OE1 GLU A 43 9.734 -13.431 -19.026 1.00 23.12 O ATOM 653 OE2 GLU A 43 7.685 -14.180 -19.228 1.00 10.31 O ATOM 0 H GLU A 43 6.558 -14.757 -16.353 1.00 31.33 H new ATOM 0 HA GLU A 43 7.321 -12.522 -14.815 1.00 13.32 H new ATOM 0 HB2 GLU A 43 9.438 -12.730 -16.291 1.00 24.10 H new ATOM 0 HB3 GLU A 43 9.044 -13.975 -15.122 1.00 24.10 H new ATOM 0 HG2 GLU A 43 9.733 -15.133 -17.049 1.00 71.21 H new ATOM 0 HG3 GLU A 43 7.988 -15.289 -17.023 1.00 71.21 H new ATOM 660 N GLY A 44 7.344 -10.503 -16.213 1.00 55.31 N ATOM 661 CA GLY A 44 7.112 -9.287 -16.952 1.00 34.14 C ATOM 662 C GLY A 44 5.871 -8.551 -16.486 1.00 30.33 C ATOM 663 O GLY A 44 5.745 -7.347 -16.714 1.00 20.20 O ATOM 0 H GLY A 44 7.689 -10.366 -15.263 1.00 55.31 H new ATOM 0 HA2 GLY A 44 7.978 -8.633 -16.850 1.00 34.14 H new ATOM 0 HA3 GLY A 44 7.014 -9.523 -18.012 1.00 34.14 H new ATOM 667 N GLN A 45 4.948 -9.258 -15.831 1.00 25.43 N ATOM 668 CA GLN A 45 3.712 -8.630 -15.378 1.00 73.41 C ATOM 669 C GLN A 45 3.887 -8.032 -13.986 1.00 2.34 C ATOM 670 O GLN A 45 4.746 -8.466 -13.212 1.00 62.20 O ATOM 671 CB GLN A 45 2.547 -9.632 -15.378 1.00 31.35 C ATOM 672 CG GLN A 45 2.527 -10.568 -14.177 1.00 43.44 C ATOM 673 CD GLN A 45 1.385 -11.566 -14.227 1.00 12.24 C ATOM 674 OE1 GLN A 45 1.587 -12.724 -13.619 1.00 1.42 O flip ATOM 675 NE2 GLN A 45 0.327 -11.295 -14.791 1.00 73.23 N flip ATOM 0 H GLN A 45 5.033 -10.249 -15.607 1.00 25.43 H new ATOM 0 HA GLN A 45 3.475 -7.828 -16.077 1.00 73.41 H new ATOM 0 HB2 GLN A 45 1.608 -9.080 -15.409 1.00 31.35 H new ATOM 0 HB3 GLN A 45 2.596 -10.229 -16.289 1.00 31.35 H new ATOM 0 HG2 GLN A 45 3.473 -11.108 -14.127 1.00 43.44 H new ATOM 0 HG3 GLN A 45 2.448 -9.978 -13.264 1.00 43.44 H new ATOM 0 HE21 GLN A 45 0.210 -10.391 -15.249 1.00 73.23 H new ATOM 0 HE22 GLN A 45 -0.434 -11.974 -14.801 1.00 73.23 H new ATOM 684 N ALA A 46 3.075 -7.033 -13.680 1.00 34.41 N ATOM 685 CA ALA A 46 3.089 -6.414 -12.367 1.00 25.44 C ATOM 686 C ALA A 46 2.011 -7.026 -11.488 1.00 61.10 C ATOM 687 O ALA A 46 0.871 -7.194 -11.918 1.00 12.23 O ATOM 688 CB ALA A 46 2.884 -4.912 -12.487 1.00 53.20 C ATOM 0 H ALA A 46 2.396 -6.633 -14.327 1.00 34.41 H new ATOM 0 HA ALA A 46 4.060 -6.594 -11.906 1.00 25.44 H new ATOM 0 HB1 ALA A 46 2.897 -4.463 -11.494 1.00 53.20 H new ATOM 0 HB2 ALA A 46 3.684 -4.483 -13.090 1.00 53.20 H new ATOM 0 HB3 ALA A 46 1.924 -4.713 -12.963 1.00 53.20 H new ATOM 694 N VAL A 47 2.376 -7.377 -10.265 1.00 44.32 N ATOM 695 CA VAL A 47 1.433 -7.959 -9.319 1.00 23.41 C ATOM 696 C VAL A 47 1.631 -7.362 -7.934 1.00 72.01 C ATOM 697 O VAL A 47 2.690 -6.808 -7.636 1.00 41.03 O ATOM 698 CB VAL A 47 1.563 -9.497 -9.236 1.00 42.02 C ATOM 699 CG1 VAL A 47 1.034 -10.160 -10.499 1.00 73.24 C ATOM 700 CG2 VAL A 47 3.009 -9.901 -8.997 1.00 14.02 C ATOM 0 H VAL A 47 3.323 -7.269 -9.902 1.00 44.32 H new ATOM 0 HA VAL A 47 0.433 -7.723 -9.684 1.00 23.41 H new ATOM 0 HB VAL A 47 0.961 -9.837 -8.394 1.00 42.02 H new ATOM 0 HG11 VAL A 47 1.138 -11.242 -10.413 1.00 73.24 H new ATOM 0 HG12 VAL A 47 -0.018 -9.906 -10.630 1.00 73.24 H new ATOM 0 HG13 VAL A 47 1.602 -9.808 -11.360 1.00 73.24 H new ATOM 0 HG21 VAL A 47 3.079 -10.987 -8.942 1.00 14.02 H new ATOM 0 HG22 VAL A 47 3.628 -9.539 -9.818 1.00 14.02 H new ATOM 0 HG23 VAL A 47 3.358 -9.467 -8.060 1.00 14.02 H new ATOM 710 N THR A 48 0.617 -7.474 -7.095 1.00 10.41 N ATOM 711 CA THR A 48 0.669 -6.902 -5.761 1.00 14.33 C ATOM 712 C THR A 48 0.868 -7.999 -4.720 1.00 10.11 C ATOM 713 O THR A 48 0.384 -9.115 -4.891 1.00 52.22 O ATOM 714 CB THR A 48 -0.625 -6.130 -5.451 1.00 75.13 C ATOM 715 OG1 THR A 48 -1.028 -5.375 -6.601 1.00 11.51 O ATOM 716 CG2 THR A 48 -0.431 -5.192 -4.271 1.00 13.31 C ATOM 0 H THR A 48 -0.254 -7.957 -7.314 1.00 10.41 H new ATOM 0 HA THR A 48 1.512 -6.212 -5.722 1.00 14.33 H new ATOM 0 HB THR A 48 -1.399 -6.853 -5.195 1.00 75.13 H new ATOM 0 HG1 THR A 48 -1.946 -5.056 -6.478 1.00 11.51 H new ATOM 0 HG21 THR A 48 -1.361 -4.659 -4.073 1.00 13.31 H new ATOM 0 HG22 THR A 48 -0.149 -5.769 -3.390 1.00 13.31 H new ATOM 0 HG23 THR A 48 0.356 -4.475 -4.502 1.00 13.31 H new ATOM 724 N PHE A 49 1.590 -7.684 -3.656 1.00 13.04 N ATOM 725 CA PHE A 49 1.857 -8.649 -2.599 1.00 52.22 C ATOM 726 C PHE A 49 1.705 -8.025 -1.220 1.00 65.54 C ATOM 727 O PHE A 49 1.511 -6.807 -1.085 1.00 13.43 O ATOM 728 CB PHE A 49 3.280 -9.201 -2.721 1.00 54.33 C ATOM 729 CG PHE A 49 3.442 -10.322 -3.704 1.00 50.22 C ATOM 730 CD1 PHE A 49 3.514 -10.074 -5.064 1.00 12.34 C ATOM 731 CD2 PHE A 49 3.547 -11.630 -3.261 1.00 70.10 C ATOM 732 CE1 PHE A 49 3.685 -11.108 -5.960 1.00 35.15 C ATOM 733 CE2 PHE A 49 3.717 -12.667 -4.155 1.00 15.43 C ATOM 734 CZ PHE A 49 3.786 -12.405 -5.506 1.00 45.50 C ATOM 0 H PHE A 49 2.003 -6.764 -3.501 1.00 13.04 H new ATOM 0 HA PHE A 49 1.129 -9.452 -2.713 1.00 52.22 H new ATOM 0 HB2 PHE A 49 3.946 -8.387 -3.008 1.00 54.33 H new ATOM 0 HB3 PHE A 49 3.604 -9.548 -1.740 1.00 54.33 H new ATOM 0 HD1 PHE A 49 3.435 -9.060 -5.427 1.00 12.34 H new ATOM 0 HD2 PHE A 49 3.495 -11.841 -2.203 1.00 70.10 H new ATOM 0 HE1 PHE A 49 3.740 -10.901 -7.019 1.00 35.15 H new ATOM 0 HE2 PHE A 49 3.796 -13.683 -3.796 1.00 15.43 H new ATOM 0 HZ PHE A 49 3.919 -13.215 -6.208 1.00 45.50 H new ATOM 744 N ASP A 50 1.760 -8.887 -0.212 1.00 71.22 N ATOM 745 CA ASP A 50 1.931 -8.472 1.178 1.00 71.42 C ATOM 746 C ASP A 50 3.386 -8.724 1.591 1.00 63.34 C ATOM 747 O ASP A 50 3.936 -9.790 1.312 1.00 64.22 O ATOM 748 CB ASP A 50 0.970 -9.249 2.086 1.00 74.25 C ATOM 749 CG ASP A 50 1.045 -8.825 3.540 1.00 31.34 C ATOM 750 OD1 ASP A 50 0.455 -7.781 3.893 1.00 21.44 O ATOM 751 OD2 ASP A 50 1.659 -9.549 4.347 1.00 55.21 O ATOM 0 H ASP A 50 1.687 -9.897 -0.334 1.00 71.22 H new ATOM 0 HA ASP A 50 1.703 -7.411 1.278 1.00 71.42 H new ATOM 0 HB2 ASP A 50 -0.050 -9.111 1.727 1.00 74.25 H new ATOM 0 HB3 ASP A 50 1.193 -10.314 2.013 1.00 74.25 H new ATOM 756 N VAL A 51 4.014 -7.747 2.235 1.00 75.13 N ATOM 757 CA VAL A 51 5.447 -7.827 2.515 1.00 34.53 C ATOM 758 C VAL A 51 5.740 -8.482 3.868 1.00 44.20 C ATOM 759 O VAL A 51 5.014 -8.283 4.845 1.00 44.50 O ATOM 760 CB VAL A 51 6.112 -6.427 2.470 1.00 23.11 C ATOM 761 CG1 VAL A 51 5.653 -5.557 3.637 1.00 12.34 C ATOM 762 CG2 VAL A 51 7.629 -6.547 2.445 1.00 54.25 C ATOM 0 H VAL A 51 3.561 -6.897 2.571 1.00 75.13 H new ATOM 0 HA VAL A 51 5.872 -8.454 1.731 1.00 34.53 H new ATOM 0 HB VAL A 51 5.795 -5.939 1.548 1.00 23.11 H new ATOM 0 HG11 VAL A 51 6.137 -4.582 3.577 1.00 12.34 H new ATOM 0 HG12 VAL A 51 4.572 -5.428 3.592 1.00 12.34 H new ATOM 0 HG13 VAL A 51 5.922 -6.038 4.577 1.00 12.34 H new ATOM 0 HG21 VAL A 51 8.072 -5.552 2.414 1.00 54.25 H new ATOM 0 HG22 VAL A 51 7.968 -7.067 3.341 1.00 54.25 H new ATOM 0 HG23 VAL A 51 7.935 -7.109 1.562 1.00 54.25 H new ATOM 772 N GLU A 52 6.809 -9.270 3.909 1.00 71.32 N ATOM 773 CA GLU A 52 7.289 -9.857 5.148 1.00 72.13 C ATOM 774 C GLU A 52 8.812 -9.945 5.133 1.00 45.33 C ATOM 775 O GLU A 52 9.431 -10.040 4.070 1.00 5.13 O ATOM 776 CB GLU A 52 6.697 -11.253 5.357 1.00 12.24 C ATOM 777 CG GLU A 52 6.983 -12.213 4.213 1.00 32.10 C ATOM 778 CD GLU A 52 6.806 -13.659 4.610 1.00 71.51 C ATOM 779 OE1 GLU A 52 7.757 -14.238 5.175 1.00 74.02 O ATOM 780 OE2 GLU A 52 5.727 -14.226 4.357 1.00 13.12 O ATOM 0 H GLU A 52 7.362 -9.517 3.088 1.00 71.32 H new ATOM 0 HA GLU A 52 6.971 -9.216 5.970 1.00 72.13 H new ATOM 0 HB2 GLU A 52 7.095 -11.673 6.281 1.00 12.24 H new ATOM 0 HB3 GLU A 52 5.618 -11.165 5.486 1.00 12.24 H new ATOM 0 HG2 GLU A 52 6.320 -11.986 3.378 1.00 32.10 H new ATOM 0 HG3 GLU A 52 8.003 -12.059 3.861 1.00 32.10 H new ATOM 787 N GLU A 53 9.417 -9.890 6.305 1.00 0.25 N ATOM 788 CA GLU A 53 10.847 -10.106 6.421 1.00 21.32 C ATOM 789 C GLU A 53 11.117 -11.560 6.772 1.00 50.40 C ATOM 790 O GLU A 53 10.580 -12.084 7.749 1.00 42.21 O ATOM 791 CB GLU A 53 11.463 -9.184 7.471 1.00 33.32 C ATOM 792 CG GLU A 53 11.311 -7.709 7.145 1.00 41.11 C ATOM 793 CD GLU A 53 12.157 -6.831 8.037 1.00 1.03 C ATOM 794 OE1 GLU A 53 11.791 -6.640 9.214 1.00 43.40 O ATOM 795 OE2 GLU A 53 13.204 -6.340 7.570 1.00 63.41 O ATOM 0 H GLU A 53 8.942 -9.698 7.187 1.00 0.25 H new ATOM 0 HA GLU A 53 11.310 -9.873 5.462 1.00 21.32 H new ATOM 0 HB2 GLU A 53 10.999 -9.384 8.437 1.00 33.32 H new ATOM 0 HB3 GLU A 53 12.523 -9.418 7.572 1.00 33.32 H new ATOM 0 HG2 GLU A 53 11.588 -7.539 6.105 1.00 41.11 H new ATOM 0 HG3 GLU A 53 10.264 -7.423 7.246 1.00 41.11 H new ATOM 802 N GLY A 54 11.930 -12.218 5.964 1.00 63.10 N ATOM 803 CA GLY A 54 12.209 -13.618 6.187 1.00 44.44 C ATOM 804 C GLY A 54 13.544 -13.845 6.856 1.00 2.22 C ATOM 805 O GLY A 54 14.176 -12.906 7.339 1.00 64.45 O ATOM 0 H GLY A 54 12.402 -11.808 5.158 1.00 63.10 H new ATOM 0 HA2 GLY A 54 11.420 -14.048 6.804 1.00 44.44 H new ATOM 0 HA3 GLY A 54 12.191 -14.145 5.233 1.00 44.44 H new ATOM 809 N GLN A 55 13.980 -15.095 6.865 1.00 12.44 N ATOM 810 CA GLN A 55 15.251 -15.471 7.472 1.00 23.21 C ATOM 811 C GLN A 55 16.411 -15.203 6.513 1.00 20.41 C ATOM 812 O GLN A 55 17.564 -15.521 6.804 1.00 54.20 O ATOM 813 CB GLN A 55 15.213 -16.950 7.865 1.00 34.12 C ATOM 814 CG GLN A 55 14.978 -17.881 6.685 1.00 1.31 C ATOM 815 CD GLN A 55 14.635 -19.294 7.111 1.00 4.23 C ATOM 816 OE1 GLN A 55 15.057 -19.762 8.167 1.00 73.45 O ATOM 817 NE2 GLN A 55 13.863 -19.985 6.288 1.00 40.30 N ATOM 0 H GLN A 55 13.467 -15.875 6.454 1.00 12.44 H new ATOM 0 HA GLN A 55 15.407 -14.866 8.365 1.00 23.21 H new ATOM 0 HB2 GLN A 55 16.155 -17.215 8.346 1.00 34.12 H new ATOM 0 HB3 GLN A 55 14.424 -17.103 8.602 1.00 34.12 H new ATOM 0 HG2 GLN A 55 14.169 -17.485 6.071 1.00 1.31 H new ATOM 0 HG3 GLN A 55 15.871 -17.901 6.061 1.00 1.31 H new ATOM 0 HE21 GLN A 55 13.533 -19.561 5.421 1.00 40.30 H new ATOM 0 HE22 GLN A 55 13.598 -20.942 6.521 1.00 40.30 H new ATOM 826 N ARG A 56 16.091 -14.621 5.363 1.00 44.24 N ATOM 827 CA ARG A 56 17.094 -14.281 4.362 1.00 64.24 C ATOM 828 C ARG A 56 17.057 -12.791 4.049 1.00 55.30 C ATOM 829 O ARG A 56 18.064 -12.094 4.175 1.00 51.40 O ATOM 830 CB ARG A 56 16.881 -15.089 3.077 1.00 11.32 C ATOM 831 CG ARG A 56 17.213 -16.572 3.202 1.00 65.31 C ATOM 832 CD ARG A 56 18.704 -16.809 3.417 1.00 43.44 C ATOM 833 NE ARG A 56 19.147 -16.400 4.748 1.00 14.54 N ATOM 834 CZ ARG A 56 20.362 -15.936 5.025 1.00 51.31 C ATOM 835 NH1 ARG A 56 21.256 -15.784 4.054 1.00 5.04 N ATOM 836 NH2 ARG A 56 20.671 -15.614 6.273 1.00 11.21 N ATOM 0 H ARG A 56 15.137 -14.373 5.100 1.00 44.24 H new ATOM 0 HA ARG A 56 18.072 -14.531 4.772 1.00 64.24 H new ATOM 0 HB2 ARG A 56 15.841 -14.987 2.767 1.00 11.32 H new ATOM 0 HB3 ARG A 56 17.494 -14.658 2.285 1.00 11.32 H new ATOM 0 HG2 ARG A 56 16.654 -16.999 4.035 1.00 65.31 H new ATOM 0 HG3 ARG A 56 16.890 -17.093 2.301 1.00 65.31 H new ATOM 0 HD2 ARG A 56 18.926 -17.866 3.272 1.00 43.44 H new ATOM 0 HD3 ARG A 56 19.269 -16.259 2.664 1.00 43.44 H new ATOM 0 HE ARG A 56 18.480 -16.475 5.516 1.00 14.54 H new ATOM 0 HH11 ARG A 56 21.011 -16.023 3.093 1.00 5.04 H new ATOM 0 HH12 ARG A 56 22.187 -15.428 4.269 1.00 5.04 H new ATOM 0 HH21 ARG A 56 19.979 -15.723 7.014 1.00 11.21 H new ATOM 0 HH22 ARG A 56 21.601 -15.258 6.492 1.00 11.21 H new ATOM 850 N GLY A 57 15.891 -12.310 3.642 1.00 4.13 N ATOM 851 CA GLY A 57 15.743 -10.910 3.306 1.00 34.22 C ATOM 852 C GLY A 57 14.295 -10.541 3.065 1.00 1.53 C ATOM 853 O GLY A 57 13.394 -11.229 3.557 1.00 5.30 O ATOM 0 H GLY A 57 15.043 -12.867 3.538 1.00 4.13 H new ATOM 0 HA2 GLY A 57 16.145 -10.298 4.113 1.00 34.22 H new ATOM 0 HA3 GLY A 57 16.329 -10.686 2.414 1.00 34.22 H new ATOM 857 N PRO A 58 14.040 -9.458 2.317 1.00 55.35 N ATOM 858 CA PRO A 58 12.683 -9.035 1.979 1.00 71.12 C ATOM 859 C PRO A 58 12.002 -10.031 1.050 1.00 44.25 C ATOM 860 O PRO A 58 12.427 -10.231 -0.090 1.00 55.22 O ATOM 861 CB PRO A 58 12.864 -7.687 1.269 1.00 55.13 C ATOM 862 CG PRO A 58 14.297 -7.307 1.451 1.00 31.11 C ATOM 863 CD PRO A 58 15.054 -8.572 1.734 1.00 34.33 C ATOM 0 HA PRO A 58 12.052 -8.967 2.865 1.00 71.12 H new ATOM 0 HB2 PRO A 58 12.615 -7.768 0.211 1.00 55.13 H new ATOM 0 HB3 PRO A 58 12.204 -6.931 1.695 1.00 55.13 H new ATOM 0 HG2 PRO A 58 14.683 -6.819 0.556 1.00 31.11 H new ATOM 0 HG3 PRO A 58 14.407 -6.600 2.273 1.00 31.11 H new ATOM 0 HD2 PRO A 58 15.481 -8.995 0.825 1.00 34.33 H new ATOM 0 HD3 PRO A 58 15.880 -8.399 2.424 1.00 34.33 H new ATOM 871 N GLN A 59 10.948 -10.656 1.536 1.00 72.12 N ATOM 872 CA GLN A 59 10.217 -11.625 0.747 1.00 73.42 C ATOM 873 C GLN A 59 8.733 -11.290 0.753 1.00 75.13 C ATOM 874 O GLN A 59 8.256 -10.561 1.621 1.00 34.42 O ATOM 875 CB GLN A 59 10.483 -13.045 1.259 1.00 0.11 C ATOM 876 CG GLN A 59 10.211 -13.244 2.743 1.00 54.32 C ATOM 877 CD GLN A 59 10.721 -14.585 3.245 1.00 70.32 C ATOM 878 OE1 GLN A 59 11.722 -15.106 2.754 1.00 52.45 O ATOM 879 NE2 GLN A 59 10.027 -15.166 4.206 1.00 3.33 N ATOM 0 H GLN A 59 10.579 -10.509 2.475 1.00 72.12 H new ATOM 0 HA GLN A 59 10.564 -11.582 -0.285 1.00 73.42 H new ATOM 0 HB2 GLN A 59 9.866 -13.743 0.693 1.00 0.11 H new ATOM 0 HB3 GLN A 59 11.523 -13.302 1.056 1.00 0.11 H new ATOM 0 HG2 GLN A 59 10.685 -12.442 3.308 1.00 54.32 H new ATOM 0 HG3 GLN A 59 9.139 -13.173 2.927 1.00 54.32 H new ATOM 0 HE21 GLN A 59 9.202 -14.705 4.590 1.00 3.33 H new ATOM 0 HE22 GLN A 59 10.316 -16.076 4.565 1.00 3.33 H new ATOM 888 N ALA A 60 8.010 -11.801 -0.224 1.00 32.34 N ATOM 889 CA ALA A 60 6.616 -11.439 -0.394 1.00 41.43 C ATOM 890 C ALA A 60 5.695 -12.645 -0.266 1.00 41.24 C ATOM 891 O ALA A 60 6.030 -13.756 -0.697 1.00 70.24 O ATOM 892 CB ALA A 60 6.427 -10.763 -1.740 1.00 44.01 C ATOM 0 H ALA A 60 8.363 -12.467 -0.911 1.00 32.34 H new ATOM 0 HA ALA A 60 6.346 -10.746 0.403 1.00 41.43 H new ATOM 0 HB1 ALA A 60 5.379 -10.491 -1.867 1.00 44.01 H new ATOM 0 HB2 ALA A 60 7.043 -9.865 -1.786 1.00 44.01 H new ATOM 0 HB3 ALA A 60 6.723 -11.447 -2.535 1.00 44.01 H new ATOM 898 N ALA A 61 4.539 -12.415 0.336 1.00 22.12 N ATOM 899 CA ALA A 61 3.514 -13.435 0.474 1.00 2.41 C ATOM 900 C ALA A 61 2.148 -12.820 0.210 1.00 21.21 C ATOM 901 O ALA A 61 2.022 -11.601 0.193 1.00 22.20 O ATOM 902 CB ALA A 61 3.564 -14.060 1.861 1.00 61.24 C ATOM 0 H ALA A 61 4.286 -11.515 0.743 1.00 22.12 H new ATOM 0 HA ALA A 61 3.695 -14.225 -0.255 1.00 2.41 H new ATOM 0 HB1 ALA A 61 2.789 -14.822 1.945 1.00 61.24 H new ATOM 0 HB2 ALA A 61 4.541 -14.517 2.019 1.00 61.24 H new ATOM 0 HB3 ALA A 61 3.398 -13.289 2.614 1.00 61.24 H new ATOM 908 N ASN A 62 1.135 -13.664 0.030 1.00 30.05 N ATOM 909 CA ASN A 62 -0.223 -13.215 -0.298 1.00 52.25 C ATOM 910 C ASN A 62 -0.229 -12.419 -1.596 1.00 63.33 C ATOM 911 O ASN A 62 0.122 -11.232 -1.620 1.00 42.13 O ATOM 912 CB ASN A 62 -0.825 -12.369 0.830 1.00 33.43 C ATOM 913 CG ASN A 62 -0.727 -13.041 2.183 1.00 43.44 C ATOM 914 OD1 ASN A 62 0.345 -12.749 2.901 1.00 1.41 O flip ATOM 915 ND2 ASN A 62 -1.601 -13.812 2.577 1.00 65.04 N flip ATOM 0 H ASN A 62 1.228 -14.677 0.106 1.00 30.05 H new ATOM 0 HA ASN A 62 -0.837 -14.107 -0.422 1.00 52.25 H new ATOM 0 HB2 ASN A 62 -0.314 -11.407 0.869 1.00 33.43 H new ATOM 0 HB3 ASN A 62 -1.872 -12.165 0.606 1.00 33.43 H new ATOM 0 HD21 ASN A 62 -2.411 -14.008 1.989 1.00 65.04 H new ATOM 0 HD22 ASN A 62 -1.516 -14.255 3.492 1.00 65.04 H new ATOM 922 N VAL A 63 -0.611 -13.085 -2.676 1.00 52.44 N ATOM 923 CA VAL A 63 -0.623 -12.460 -3.989 1.00 10.12 C ATOM 924 C VAL A 63 -1.965 -11.798 -4.279 1.00 42.12 C ATOM 925 O VAL A 63 -3.022 -12.391 -4.065 1.00 24.24 O ATOM 926 CB VAL A 63 -0.340 -13.485 -5.112 1.00 21.21 C ATOM 927 CG1 VAL A 63 -0.285 -12.804 -6.473 1.00 22.32 C ATOM 928 CG2 VAL A 63 0.947 -14.239 -4.847 1.00 32.32 C ATOM 0 H VAL A 63 -0.917 -14.058 -2.668 1.00 52.44 H new ATOM 0 HA VAL A 63 0.165 -11.707 -3.974 1.00 10.12 H new ATOM 0 HB VAL A 63 -1.162 -14.201 -5.121 1.00 21.21 H new ATOM 0 HG11 VAL A 63 -0.085 -13.548 -7.244 1.00 22.32 H new ATOM 0 HG12 VAL A 63 -1.240 -12.319 -6.676 1.00 22.32 H new ATOM 0 HG13 VAL A 63 0.509 -12.057 -6.474 1.00 22.32 H new ATOM 0 HG21 VAL A 63 1.122 -14.953 -5.651 1.00 32.32 H new ATOM 0 HG22 VAL A 63 1.778 -13.535 -4.799 1.00 32.32 H new ATOM 0 HG23 VAL A 63 0.868 -14.772 -3.899 1.00 32.32 H new ATOM 938 N GLN A 64 -1.906 -10.568 -4.761 1.00 14.51 N ATOM 939 CA GLN A 64 -3.075 -9.868 -5.259 1.00 32.42 C ATOM 940 C GLN A 64 -2.830 -9.487 -6.717 1.00 24.41 C ATOM 941 O GLN A 64 -1.832 -8.839 -7.039 1.00 34.14 O ATOM 942 CB GLN A 64 -3.344 -8.625 -4.406 1.00 4.53 C ATOM 943 CG GLN A 64 -4.543 -7.809 -4.859 1.00 24.00 C ATOM 944 CD GLN A 64 -4.789 -6.599 -3.977 1.00 72.05 C ATOM 945 OE1 GLN A 64 -4.487 -6.611 -2.782 1.00 54.42 O ATOM 946 NE2 GLN A 64 -5.337 -5.544 -4.558 1.00 12.33 N ATOM 0 H GLN A 64 -1.043 -10.027 -4.818 1.00 14.51 H new ATOM 0 HA GLN A 64 -3.953 -10.511 -5.198 1.00 32.42 H new ATOM 0 HB2 GLN A 64 -3.498 -8.934 -3.372 1.00 4.53 H new ATOM 0 HB3 GLN A 64 -2.459 -7.989 -4.421 1.00 4.53 H new ATOM 0 HG2 GLN A 64 -4.387 -7.480 -5.886 1.00 24.00 H new ATOM 0 HG3 GLN A 64 -5.430 -8.442 -4.858 1.00 24.00 H new ATOM 0 HE21 GLN A 64 -5.573 -5.573 -5.550 1.00 12.33 H new ATOM 0 HE22 GLN A 64 -5.524 -4.702 -4.014 1.00 12.33 H new ATOM 955 N LYS A 65 -3.728 -9.902 -7.597 1.00 31.34 N ATOM 956 CA LYS A 65 -3.534 -9.723 -9.024 1.00 30.40 C ATOM 957 C LYS A 65 -3.781 -8.284 -9.454 1.00 1.12 C ATOM 958 O LYS A 65 -4.819 -7.697 -9.149 1.00 12.21 O ATOM 959 CB LYS A 65 -4.458 -10.664 -9.802 1.00 50.01 C ATOM 960 CG LYS A 65 -4.235 -10.635 -11.303 1.00 70.23 C ATOM 961 CD LYS A 65 -2.773 -10.863 -11.633 1.00 53.00 C ATOM 962 CE LYS A 65 -2.541 -10.978 -13.131 1.00 34.31 C ATOM 963 NZ LYS A 65 -3.054 -9.796 -13.880 1.00 34.21 N ATOM 0 H LYS A 65 -4.600 -10.366 -7.345 1.00 31.34 H new ATOM 0 HA LYS A 65 -2.494 -9.963 -9.247 1.00 30.40 H new ATOM 0 HB2 LYS A 65 -4.312 -11.682 -9.442 1.00 50.01 H new ATOM 0 HB3 LYS A 65 -5.494 -10.397 -9.592 1.00 50.01 H new ATOM 0 HG2 LYS A 65 -4.845 -11.402 -11.781 1.00 70.23 H new ATOM 0 HG3 LYS A 65 -4.558 -9.675 -11.705 1.00 70.23 H new ATOM 0 HD2 LYS A 65 -2.179 -10.040 -11.236 1.00 53.00 H new ATOM 0 HD3 LYS A 65 -2.427 -11.772 -11.141 1.00 53.00 H new ATOM 0 HE2 LYS A 65 -1.474 -11.090 -13.323 1.00 34.31 H new ATOM 0 HE3 LYS A 65 -3.028 -11.879 -13.503 1.00 34.31 H new ATOM 0 HZ1 LYS A 65 -2.797 -9.883 -14.884 1.00 34.21 H new ATOM 0 HZ2 LYS A 65 -4.089 -9.751 -13.790 1.00 34.21 H new ATOM 0 HZ3 LYS A 65 -2.634 -8.928 -13.489 1.00 34.21 H new ATOM 977 N ALA A 66 -2.812 -7.724 -10.159 1.00 63.33 N ATOM 978 CA ALA A 66 -2.968 -6.420 -10.766 1.00 22.03 C ATOM 979 C ALA A 66 -3.495 -6.590 -12.182 1.00 42.22 C ATOM 980 O ALA A 66 -4.585 -6.066 -12.484 1.00 54.25 O ATOM 981 CB ALA A 66 -1.647 -5.664 -10.766 1.00 75.12 C ATOM 982 OXT ALA A 66 -2.838 -7.298 -12.972 1.00 0.00 O ATOM 0 H ALA A 66 -1.904 -8.159 -10.324 1.00 63.33 H new ATOM 0 HA ALA A 66 -3.681 -5.835 -10.186 1.00 22.03 H new ATOM 0 HB1 ALA A 66 -1.787 -4.686 -11.227 1.00 75.12 H new ATOM 0 HB2 ALA A 66 -1.301 -5.535 -9.740 1.00 75.12 H new ATOM 0 HB3 ALA A 66 -0.905 -6.228 -11.331 1.00 75.12 H new TER 988 ALA A 66