USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 377 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 42 CYS SG : rot 144:sc= -0.509 USER MOD Set 1.2: A 47 CYS SG : rot 127:sc= -0.0116 USER MOD Set 1.3: A 60 HIS : no HE2:sc= -15.3! C(o=-23!,f=-24!) USER MOD Set 1.4: A 65 HIS :FLIP no HD1:sc= -7.15! C(o=-24!,f=-23!) USER MOD Set 2.1: A 5 CYS SG : rot 142:sc= 0.448 USER MOD Set 2.2: A 10 CYS SG : rot -159:sc= 0.183 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -0.426 K(o=-7,f=-8.6) USER MOD Set 2.4: A 28 HIS :FLIP no HD1:sc= -7.25! C(o=-8.2!,f=-7!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.196 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -2.52 K(o=-2.5,f=-5.5!) USER MOD Single : A 26 LYS NZ :NH3+ 159:sc= -0.449 (180deg=-1.43!) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.45 F(o=-1.8,f=-0.45) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.0287 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN :FLIP amide:sc= -0.376 F(o=-1.5,f=-0.38) USER MOD Single : A 62 ASN : amide:sc= -3.94! C(o=-3.9!,f=-6.1!) USER MOD Single : A 64 GLN :FLIP amide:sc= -0.165 F(o=-0.67,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 4 -10.383 -7.151 0.961 1.00 0.00 N ATOM 35 CA LYS A 4 -10.892 -6.045 1.768 1.00 0.00 C ATOM 36 C LYS A 4 -9.791 -5.061 2.154 1.00 0.00 C ATOM 37 O LYS A 4 -8.909 -5.395 2.944 1.00 0.00 O ATOM 38 CB LYS A 4 -11.568 -6.584 3.030 1.00 0.00 C ATOM 39 CG LYS A 4 -12.776 -5.771 3.467 1.00 0.00 C ATOM 40 CD LYS A 4 -13.868 -6.659 4.042 1.00 0.00 C ATOM 41 CE LYS A 4 -14.886 -7.051 2.982 1.00 0.00 C ATOM 42 NZ LYS A 4 -14.767 -8.486 2.602 1.00 0.00 N ATOM 0 HA LYS A 4 -11.619 -5.507 1.160 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.878 -7.614 2.855 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.841 -6.604 3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.471 -5.038 4.214 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.169 -5.215 2.616 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -13.421 -7.557 4.468 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -14.372 -6.137 4.856 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -15.892 -6.856 3.355 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.748 -6.429 2.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -15.478 -8.713 1.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.816 -8.667 2.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.924 -9.081 3.440 1.00 0.00 H new ATOM 56 N CYS A 5 -9.852 -3.841 1.624 1.00 0.00 N ATOM 57 CA CYS A 5 -8.854 -2.830 1.964 1.00 0.00 C ATOM 58 C CYS A 5 -8.878 -2.587 3.473 1.00 0.00 C ATOM 59 O CYS A 5 -9.931 -2.308 4.046 1.00 0.00 O ATOM 60 CB CYS A 5 -9.135 -1.523 1.212 1.00 0.00 C ATOM 61 SG CYS A 5 -7.686 -0.457 1.009 1.00 0.00 S ATOM 0 H CYS A 5 -10.569 -3.532 0.968 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.867 -3.187 1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.537 -1.763 0.227 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.908 -0.969 1.745 1.00 0.00 H new ATOM 0 HG CYS A 5 -7.723 0.107 -0.162 1.00 0.00 H new ATOM 66 N LYS A 6 -7.723 -2.724 4.118 1.00 0.00 N ATOM 67 CA LYS A 6 -7.634 -2.548 5.565 1.00 0.00 C ATOM 68 C LYS A 6 -7.589 -1.076 5.970 1.00 0.00 C ATOM 69 O LYS A 6 -7.505 -0.760 7.157 1.00 0.00 O ATOM 70 CB LYS A 6 -6.406 -3.279 6.116 1.00 0.00 C ATOM 71 CG LYS A 6 -6.728 -4.227 7.259 1.00 0.00 C ATOM 72 CD LYS A 6 -5.668 -4.171 8.348 1.00 0.00 C ATOM 73 CE LYS A 6 -5.494 -5.520 9.027 1.00 0.00 C ATOM 74 NZ LYS A 6 -4.253 -5.573 9.848 1.00 0.00 N ATOM 0 H LYS A 6 -6.839 -2.955 3.664 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.539 -2.978 5.995 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.935 -3.841 5.310 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.678 -2.543 6.458 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.699 -3.971 7.682 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.805 -5.245 6.877 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.718 -3.855 7.917 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.946 -3.422 9.090 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.357 -5.721 9.661 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.463 -6.305 8.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.171 -6.509 10.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.427 -5.406 9.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.293 -4.841 10.585 1.00 0.00 H new ATOM 88 N TRP A 7 -7.652 -0.174 4.995 1.00 0.00 N ATOM 89 CA TRP A 7 -7.624 1.252 5.295 1.00 0.00 C ATOM 90 C TRP A 7 -8.952 1.689 5.909 1.00 0.00 C ATOM 91 O TRP A 7 -10.022 1.354 5.401 1.00 0.00 O ATOM 92 CB TRP A 7 -7.324 2.060 4.031 1.00 0.00 C ATOM 93 CG TRP A 7 -5.897 1.948 3.588 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.199 0.797 3.358 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.988 3.026 3.330 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.915 1.093 2.970 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.761 2.454 2.945 1.00 0.00 C ATOM 98 CE3 TRP A 7 -5.093 4.419 3.384 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.648 3.226 2.618 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.988 5.184 3.060 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.780 4.586 2.681 1.00 0.00 C ATOM 0 H TRP A 7 -7.722 -0.402 4.003 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.830 1.440 6.017 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.976 1.720 3.226 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.561 3.108 4.212 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.598 -0.201 3.466 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.193 0.410 2.738 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.021 4.889 3.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.715 2.767 2.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -4.058 6.261 3.100 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.935 5.211 2.433 1.00 0.00 H new ATOM 112 N LYS A 8 -8.874 2.422 7.014 1.00 0.00 N ATOM 113 CA LYS A 8 -10.067 2.889 7.714 1.00 0.00 C ATOM 114 C LYS A 8 -10.783 3.991 6.938 1.00 0.00 C ATOM 115 O LYS A 8 -12.012 4.045 6.914 1.00 0.00 O ATOM 116 CB LYS A 8 -9.697 3.395 9.108 1.00 0.00 C ATOM 117 CG LYS A 8 -10.891 3.556 10.035 1.00 0.00 C ATOM 118 CD LYS A 8 -11.600 4.884 9.809 1.00 0.00 C ATOM 119 CE LYS A 8 -13.052 4.682 9.405 1.00 0.00 C ATOM 120 NZ LYS A 8 -13.966 4.713 10.580 1.00 0.00 N ATOM 0 H LYS A 8 -7.995 2.707 7.446 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.748 2.043 7.802 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.988 2.702 9.560 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.189 4.355 9.014 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.591 2.737 9.873 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.559 3.492 11.071 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.555 5.481 10.720 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.081 5.447 9.033 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.343 5.459 8.698 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.156 3.727 8.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.946 4.572 10.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.705 3.956 11.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.887 5.634 11.057 1.00 0.00 H new ATOM 134 N GLU A 9 -10.011 4.874 6.315 1.00 0.00 N ATOM 135 CA GLU A 9 -10.582 5.979 5.553 1.00 0.00 C ATOM 136 C GLU A 9 -10.900 5.573 4.115 1.00 0.00 C ATOM 137 O GLU A 9 -11.213 6.423 3.281 1.00 0.00 O ATOM 138 CB GLU A 9 -9.623 7.171 5.555 1.00 0.00 C ATOM 139 CG GLU A 9 -8.298 6.887 4.864 1.00 0.00 C ATOM 140 CD GLU A 9 -7.107 7.392 5.655 1.00 0.00 C ATOM 141 OE1 GLU A 9 -7.118 7.255 6.897 1.00 0.00 O ATOM 142 OE2 GLU A 9 -6.164 7.924 5.033 1.00 0.00 O ATOM 0 H GLU A 9 -8.991 4.847 6.322 1.00 0.00 H new ATOM 0 HA GLU A 9 -11.518 6.261 6.035 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -10.106 8.016 5.064 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.429 7.469 6.585 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.197 5.813 4.708 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.299 7.353 3.879 1.00 0.00 H new ATOM 149 N CYS A 10 -10.819 4.277 3.820 1.00 0.00 N ATOM 150 CA CYS A 10 -11.100 3.791 2.475 1.00 0.00 C ATOM 151 C CYS A 10 -12.412 3.004 2.427 1.00 0.00 C ATOM 152 O CYS A 10 -12.579 2.020 3.148 1.00 0.00 O ATOM 153 CB CYS A 10 -9.953 2.906 1.994 1.00 0.00 C ATOM 154 SG CYS A 10 -10.122 2.340 0.287 1.00 0.00 S ATOM 0 H CYS A 10 -10.563 3.551 4.490 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.199 4.656 1.819 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.018 3.457 2.091 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.880 2.037 2.648 1.00 0.00 H new ATOM 0 HG CYS A 10 -9.388 1.282 0.106 1.00 0.00 H new ATOM 159 N PRO A 11 -13.367 3.428 1.575 1.00 0.00 N ATOM 160 CA PRO A 11 -14.659 2.775 1.431 1.00 0.00 C ATOM 161 C PRO A 11 -14.722 1.848 0.217 1.00 0.00 C ATOM 162 O PRO A 11 -15.804 1.429 -0.196 1.00 0.00 O ATOM 163 CB PRO A 11 -15.572 3.976 1.220 1.00 0.00 C ATOM 164 CG PRO A 11 -14.741 4.945 0.432 1.00 0.00 C ATOM 165 CD PRO A 11 -13.286 4.597 0.686 1.00 0.00 C ATOM 0 HA PRO A 11 -14.910 2.135 2.277 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.476 3.697 0.679 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.889 4.406 2.170 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.973 4.876 -0.631 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.951 5.970 0.738 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.761 4.362 -0.240 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.751 5.423 1.155 1.00 0.00 H new ATOM 173 N GLU A 12 -13.564 1.543 -0.363 1.00 0.00 N ATOM 174 CA GLU A 12 -13.503 0.682 -1.541 1.00 0.00 C ATOM 175 C GLU A 12 -12.983 -0.710 -1.195 1.00 0.00 C ATOM 176 O GLU A 12 -12.098 -0.864 -0.354 1.00 0.00 O ATOM 177 CB GLU A 12 -12.614 1.316 -2.612 1.00 0.00 C ATOM 178 CG GLU A 12 -13.313 2.395 -3.422 1.00 0.00 C ATOM 179 CD GLU A 12 -14.311 1.825 -4.411 1.00 0.00 C ATOM 180 OE1 GLU A 12 -14.561 2.479 -5.446 1.00 0.00 O ATOM 181 OE2 GLU A 12 -14.843 0.726 -4.151 1.00 0.00 O ATOM 0 H GLU A 12 -12.657 1.878 -0.038 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.518 0.576 -1.925 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -11.733 1.745 -2.134 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.262 0.537 -3.288 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -13.827 3.077 -2.745 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -12.568 2.981 -3.960 1.00 0.00 H new ATOM 188 N SER A 13 -13.541 -1.719 -1.857 1.00 0.00 N ATOM 189 CA SER A 13 -13.140 -3.102 -1.632 1.00 0.00 C ATOM 190 C SER A 13 -12.505 -3.697 -2.888 1.00 0.00 C ATOM 191 O SER A 13 -12.652 -3.161 -3.986 1.00 0.00 O ATOM 192 CB SER A 13 -14.347 -3.943 -1.211 1.00 0.00 C ATOM 193 OG SER A 13 -14.013 -5.319 -1.149 1.00 0.00 O ATOM 0 H SER A 13 -14.275 -1.603 -2.556 1.00 0.00 H new ATOM 0 HA SER A 13 -12.400 -3.113 -0.832 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.706 -3.608 -0.238 1.00 0.00 H new ATOM 0 HB3 SER A 13 -15.162 -3.795 -1.919 1.00 0.00 H new ATOM 0 HG SER A 13 -14.800 -5.835 -0.876 1.00 0.00 H new ATOM 199 N ALA A 14 -11.797 -4.807 -2.711 1.00 0.00 N ATOM 200 CA ALA A 14 -11.130 -5.486 -3.817 1.00 0.00 C ATOM 201 C ALA A 14 -11.786 -6.836 -4.109 1.00 0.00 C ATOM 202 O ALA A 14 -12.442 -7.416 -3.245 1.00 0.00 O ATOM 203 CB ALA A 14 -9.652 -5.666 -3.505 1.00 0.00 C ATOM 0 H ALA A 14 -11.669 -5.259 -1.805 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.229 -4.867 -4.709 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.164 -6.174 -4.337 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.190 -4.690 -3.354 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.541 -6.263 -2.600 1.00 0.00 H new ATOM 209 N SER A 15 -11.613 -7.325 -5.335 1.00 0.00 N ATOM 210 CA SER A 15 -12.198 -8.602 -5.741 1.00 0.00 C ATOM 211 C SER A 15 -11.256 -9.771 -5.448 1.00 0.00 C ATOM 212 O SER A 15 -11.703 -10.871 -5.125 1.00 0.00 O ATOM 213 CB SER A 15 -12.541 -8.575 -7.231 1.00 0.00 C ATOM 214 OG SER A 15 -12.988 -9.845 -7.675 1.00 0.00 O ATOM 0 H SER A 15 -11.074 -6.858 -6.064 1.00 0.00 H new ATOM 0 HA SER A 15 -13.109 -8.748 -5.160 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.314 -7.829 -7.416 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.664 -8.274 -7.804 1.00 0.00 H new ATOM 0 HG SER A 15 -13.202 -9.801 -8.630 1.00 0.00 H new ATOM 220 N SER A 16 -9.955 -9.532 -5.571 1.00 0.00 N ATOM 221 CA SER A 16 -8.959 -10.572 -5.322 1.00 0.00 C ATOM 222 C SER A 16 -7.736 -10.002 -4.609 1.00 0.00 C ATOM 223 O SER A 16 -7.590 -8.787 -4.482 1.00 0.00 O ATOM 224 CB SER A 16 -8.535 -11.227 -6.638 1.00 0.00 C ATOM 225 OG SER A 16 -9.529 -12.121 -7.107 1.00 0.00 O ATOM 0 H SER A 16 -9.564 -8.629 -5.841 1.00 0.00 H new ATOM 0 HA SER A 16 -9.413 -11.324 -4.677 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.351 -10.458 -7.388 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.597 -11.764 -6.495 1.00 0.00 H new ATOM 0 HG SER A 16 -9.234 -12.525 -7.950 1.00 0.00 H new ATOM 231 N LEU A 17 -6.855 -10.889 -4.149 1.00 0.00 N ATOM 232 CA LEU A 17 -5.640 -10.473 -3.451 1.00 0.00 C ATOM 233 C LEU A 17 -4.891 -9.416 -4.253 1.00 0.00 C ATOM 234 O LEU A 17 -4.298 -8.495 -3.690 1.00 0.00 O ATOM 235 CB LEU A 17 -4.731 -11.678 -3.200 1.00 0.00 C ATOM 236 CG LEU A 17 -3.434 -11.365 -2.451 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.735 -10.899 -1.035 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.524 -12.584 -2.431 1.00 0.00 C ATOM 0 H LEU A 17 -6.960 -11.899 -4.247 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.930 -10.041 -2.493 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.289 -12.423 -2.633 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.479 -12.130 -4.159 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.919 -10.560 -2.975 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.801 -10.681 -0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.349 -9.999 -1.071 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.272 -11.683 -0.500 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.606 -12.344 -1.894 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.032 -13.409 -1.931 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.281 -12.874 -3.453 1.00 0.00 H new ATOM 250 N PHE A 18 -4.932 -9.554 -5.570 1.00 0.00 N ATOM 251 CA PHE A 18 -4.270 -8.614 -6.460 1.00 0.00 C ATOM 252 C PHE A 18 -4.982 -7.266 -6.458 1.00 0.00 C ATOM 253 O PHE A 18 -4.344 -6.220 -6.580 1.00 0.00 O ATOM 254 CB PHE A 18 -4.217 -9.176 -7.882 1.00 0.00 C ATOM 255 CG PHE A 18 -2.945 -9.916 -8.186 1.00 0.00 C ATOM 256 CD1 PHE A 18 -2.830 -11.268 -7.902 1.00 0.00 C ATOM 257 CD2 PHE A 18 -1.866 -9.260 -8.754 1.00 0.00 C ATOM 258 CE1 PHE A 18 -1.661 -11.951 -8.179 1.00 0.00 C ATOM 259 CE2 PHE A 18 -0.694 -9.937 -9.034 1.00 0.00 C ATOM 260 CZ PHE A 18 -0.592 -11.285 -8.746 1.00 0.00 C ATOM 0 H PHE A 18 -5.420 -10.312 -6.047 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.253 -8.465 -6.098 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.063 -9.847 -8.031 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.331 -8.357 -8.592 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.663 -11.793 -7.459 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.941 -8.207 -8.981 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.583 -13.004 -7.952 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.140 -9.414 -9.477 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.322 -11.817 -8.964 1.00 0.00 H new ATOM 270 N ASP A 19 -6.308 -7.292 -6.340 1.00 0.00 N ATOM 271 CA ASP A 19 -7.087 -6.060 -6.348 1.00 0.00 C ATOM 272 C ASP A 19 -6.679 -5.133 -5.207 1.00 0.00 C ATOM 273 O ASP A 19 -6.481 -3.940 -5.426 1.00 0.00 O ATOM 274 CB ASP A 19 -8.581 -6.370 -6.262 1.00 0.00 C ATOM 275 CG ASP A 19 -9.115 -6.989 -7.539 1.00 0.00 C ATOM 276 OD1 ASP A 19 -8.505 -7.965 -8.026 1.00 0.00 O ATOM 277 OD2 ASP A 19 -10.143 -6.500 -8.052 1.00 0.00 O ATOM 0 H ASP A 19 -6.859 -8.144 -6.239 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.883 -5.548 -7.289 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.761 -7.049 -5.429 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.129 -5.452 -6.049 1.00 0.00 H new ATOM 282 N LEU A 20 -6.527 -5.670 -3.994 1.00 0.00 N ATOM 283 CA LEU A 20 -6.116 -4.842 -2.867 1.00 0.00 C ATOM 284 C LEU A 20 -4.724 -4.277 -3.116 1.00 0.00 C ATOM 285 O LEU A 20 -4.479 -3.090 -2.916 1.00 0.00 O ATOM 286 CB LEU A 20 -6.120 -5.647 -1.564 1.00 0.00 C ATOM 287 CG LEU A 20 -6.326 -4.826 -0.282 1.00 0.00 C ATOM 288 CD1 LEU A 20 -5.751 -5.561 0.921 1.00 0.00 C ATOM 289 CD2 LEU A 20 -5.693 -3.445 -0.411 1.00 0.00 C ATOM 0 H LEU A 20 -6.679 -6.654 -3.773 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.829 -4.023 -2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.907 -6.399 -1.624 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.174 -6.182 -1.484 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.398 -4.697 -0.133 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.906 -4.964 1.820 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.251 -6.523 1.033 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.683 -5.723 0.772 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.853 -2.884 0.510 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.623 -3.550 -0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.150 -2.912 -1.245 1.00 0.00 H new ATOM 301 N GLN A 21 -3.819 -5.141 -3.560 1.00 0.00 N ATOM 302 CA GLN A 21 -2.447 -4.741 -3.843 1.00 0.00 C ATOM 303 C GLN A 21 -2.392 -3.716 -4.972 1.00 0.00 C ATOM 304 O GLN A 21 -1.656 -2.732 -4.896 1.00 0.00 O ATOM 305 CB GLN A 21 -1.612 -5.971 -4.210 1.00 0.00 C ATOM 306 CG GLN A 21 -0.342 -6.113 -3.389 1.00 0.00 C ATOM 307 CD GLN A 21 0.600 -7.159 -3.951 1.00 0.00 C ATOM 308 OE1 GLN A 21 1.612 -6.833 -4.571 1.00 0.00 O ATOM 309 NE2 GLN A 21 0.270 -8.428 -3.737 1.00 0.00 N ATOM 0 H GLN A 21 -4.013 -6.128 -3.732 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.036 -4.277 -2.946 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.221 -6.865 -4.079 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.348 -5.918 -5.266 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.170 -5.152 -3.349 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.603 -6.377 -2.364 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.578 -8.654 -3.218 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.865 -9.177 -4.092 1.00 0.00 H new ATOM 318 N ARG A 22 -3.171 -3.956 -6.022 1.00 0.00 N ATOM 319 CA ARG A 22 -3.207 -3.057 -7.170 1.00 0.00 C ATOM 320 C ARG A 22 -3.898 -1.743 -6.820 1.00 0.00 C ATOM 321 O ARG A 22 -3.407 -0.665 -7.156 1.00 0.00 O ATOM 322 CB ARG A 22 -3.924 -3.727 -8.343 1.00 0.00 C ATOM 323 CG ARG A 22 -3.739 -2.999 -9.665 1.00 0.00 C ATOM 324 CD ARG A 22 -4.438 -3.725 -10.802 1.00 0.00 C ATOM 325 NE ARG A 22 -5.833 -3.314 -10.940 1.00 0.00 N ATOM 326 CZ ARG A 22 -6.221 -2.192 -11.542 1.00 0.00 C ATOM 327 NH1 ARG A 22 -5.322 -1.365 -12.063 1.00 0.00 N ATOM 328 NH2 ARG A 22 -7.510 -1.896 -11.624 1.00 0.00 N ATOM 0 H ARG A 22 -3.786 -4.766 -6.102 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.179 -2.836 -7.456 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.558 -4.749 -8.446 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.989 -3.791 -8.119 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.133 -1.986 -9.582 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.676 -2.911 -9.887 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.909 -3.531 -11.735 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.393 -4.800 -10.628 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.553 -3.923 -10.552 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.329 -1.588 -12.003 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.625 -0.507 -12.523 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.205 -2.528 -11.226 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.808 -1.036 -12.085 1.00 0.00 H new ATOM 342 N HIS A 23 -5.040 -1.839 -6.148 1.00 0.00 N ATOM 343 CA HIS A 23 -5.800 -0.656 -5.759 1.00 0.00 C ATOM 344 C HIS A 23 -5.024 0.187 -4.749 1.00 0.00 C ATOM 345 O HIS A 23 -4.936 1.404 -4.887 1.00 0.00 O ATOM 346 CB HIS A 23 -7.164 -1.073 -5.186 1.00 0.00 C ATOM 347 CG HIS A 23 -7.687 -0.183 -4.098 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.660 0.772 -4.306 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.375 -0.120 -2.783 1.00 0.00 C ATOM 350 CE1 HIS A 23 -8.923 1.385 -3.165 1.00 0.00 C ATOM 351 NE2 HIS A 23 -8.157 0.861 -2.226 1.00 0.00 N ATOM 0 H HIS A 23 -5.460 -2.723 -5.861 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.964 -0.043 -6.646 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.891 -1.097 -5.998 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.085 -2.089 -4.799 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.107 0.974 -5.200 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.646 -0.728 -2.268 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.642 2.179 -3.025 1.00 0.00 H new ATOM 359 N LEU A 24 -4.476 -0.463 -3.731 1.00 0.00 N ATOM 360 CA LEU A 24 -3.727 0.242 -2.698 1.00 0.00 C ATOM 361 C LEU A 24 -2.474 0.902 -3.257 1.00 0.00 C ATOM 362 O LEU A 24 -2.140 2.029 -2.892 1.00 0.00 O ATOM 363 CB LEU A 24 -3.353 -0.712 -1.561 1.00 0.00 C ATOM 364 CG LEU A 24 -3.440 -0.112 -0.158 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.500 -1.211 0.891 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.263 0.817 0.100 1.00 0.00 C ATOM 0 H LEU A 24 -4.535 -1.473 -3.598 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.374 1.029 -2.309 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.007 -1.583 -1.608 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.336 -1.067 -1.725 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.357 0.473 -0.090 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.562 -0.764 1.883 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.379 -1.832 0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.603 -1.826 0.825 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.342 1.235 1.104 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.332 0.257 0.012 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.271 1.626 -0.631 1.00 0.00 H new ATOM 378 N LEU A 25 -1.775 0.194 -4.129 1.00 0.00 N ATOM 379 CA LEU A 25 -0.549 0.715 -4.717 1.00 0.00 C ATOM 380 C LEU A 25 -0.824 1.916 -5.617 1.00 0.00 C ATOM 381 O LEU A 25 -0.133 2.928 -5.546 1.00 0.00 O ATOM 382 CB LEU A 25 0.114 -0.402 -5.527 1.00 0.00 C ATOM 383 CG LEU A 25 1.338 -0.020 -6.365 1.00 0.00 C ATOM 384 CD1 LEU A 25 1.916 -1.268 -6.998 1.00 0.00 C ATOM 385 CD2 LEU A 25 0.986 0.993 -7.447 1.00 0.00 C ATOM 0 H LEU A 25 -2.033 -0.741 -4.446 1.00 0.00 H new ATOM 0 HA LEU A 25 0.110 1.051 -3.917 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.409 -1.192 -4.836 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.635 -0.826 -6.195 1.00 0.00 H new ATOM 0 HG LEU A 25 2.073 0.443 -5.706 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.788 -1.002 -7.596 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.211 -1.969 -6.217 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.165 -1.733 -7.637 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.880 1.239 -8.020 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.234 0.568 -8.112 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.592 1.898 -6.984 1.00 0.00 H new ATOM 397 N LYS A 26 -1.826 1.792 -6.473 1.00 0.00 N ATOM 398 CA LYS A 26 -2.177 2.864 -7.397 1.00 0.00 C ATOM 399 C LYS A 26 -2.989 3.967 -6.731 1.00 0.00 C ATOM 400 O LYS A 26 -2.818 5.149 -7.027 1.00 0.00 O ATOM 401 CB LYS A 26 -2.973 2.299 -8.572 1.00 0.00 C ATOM 402 CG LYS A 26 -2.329 1.087 -9.222 1.00 0.00 C ATOM 403 CD LYS A 26 -1.295 1.491 -10.261 1.00 0.00 C ATOM 404 CE LYS A 26 -1.026 0.365 -11.246 1.00 0.00 C ATOM 405 NZ LYS A 26 -2.287 -0.220 -11.779 1.00 0.00 N ATOM 0 H LYS A 26 -2.412 0.960 -6.549 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.241 3.302 -7.744 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.970 2.027 -8.226 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.098 3.079 -9.323 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.855 0.472 -8.457 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.098 0.474 -9.693 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.644 2.372 -10.800 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.366 1.770 -9.763 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.423 0.742 -12.072 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.443 -0.415 -10.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.091 -0.711 -12.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.674 -0.897 -11.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.979 0.539 -11.944 1.00 0.00 H new ATOM 419 N ASP A 27 -3.917 3.560 -5.879 1.00 0.00 N ATOM 420 CA ASP A 27 -4.822 4.503 -5.216 1.00 0.00 C ATOM 421 C ASP A 27 -4.245 5.164 -3.964 1.00 0.00 C ATOM 422 O ASP A 27 -4.415 6.367 -3.764 1.00 0.00 O ATOM 423 CB ASP A 27 -6.131 3.801 -4.859 1.00 0.00 C ATOM 424 CG ASP A 27 -7.239 4.778 -4.520 1.00 0.00 C ATOM 425 OD1 ASP A 27 -7.225 5.327 -3.398 1.00 0.00 O ATOM 426 OD2 ASP A 27 -8.121 4.996 -5.378 1.00 0.00 O ATOM 0 H ASP A 27 -4.068 2.583 -5.626 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.987 5.306 -5.935 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.445 3.177 -5.696 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.964 3.137 -4.011 1.00 0.00 H new ATOM 431 N HIS A 28 -3.616 4.383 -3.096 1.00 0.00 N ATOM 432 CA HIS A 28 -3.089 4.927 -1.842 1.00 0.00 C ATOM 433 C HIS A 28 -1.640 5.404 -1.946 1.00 0.00 C ATOM 434 O HIS A 28 -1.048 5.800 -0.942 1.00 0.00 O ATOM 435 CB HIS A 28 -3.223 3.902 -0.716 1.00 0.00 C ATOM 436 CG HIS A 28 -4.644 3.587 -0.352 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.433 2.543 -0.693 1.00 0.00 N flip ATOM 438 CD2 HIS A 28 -5.409 4.384 0.476 1.00 0.00 C flip ATOM 439 CE1 HIS A 28 -6.640 2.718 -0.073 1.00 0.00 C flip ATOM 440 NE2 HIS A 28 -6.604 3.836 0.628 1.00 0.00 N flip ATOM 0 H HIS A 28 -3.457 3.384 -3.229 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.692 5.807 -1.616 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.721 2.981 -1.013 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.706 4.276 0.167 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -5.083 5.309 0.928 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.485 2.050 -0.145 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -7.367 4.213 1.191 1.00 0.00 H new ATOM 624 N LEU A 40 10.624 3.521 0.837 1.00 0.00 N ATOM 625 CA LEU A 40 9.203 3.818 0.973 1.00 0.00 C ATOM 626 C LEU A 40 8.638 3.167 2.232 1.00 0.00 C ATOM 627 O LEU A 40 8.847 1.980 2.476 1.00 0.00 O ATOM 628 CB LEU A 40 8.442 3.338 -0.265 1.00 0.00 C ATOM 629 CG LEU A 40 7.347 4.286 -0.765 1.00 0.00 C ATOM 630 CD1 LEU A 40 7.896 5.694 -0.938 1.00 0.00 C ATOM 631 CD2 LEU A 40 6.757 3.778 -2.073 1.00 0.00 C ATOM 0 HA LEU A 40 9.081 4.898 1.061 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.157 3.177 -1.072 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.990 2.372 -0.042 1.00 0.00 H new ATOM 0 HG LEU A 40 6.553 4.317 -0.019 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.103 6.352 -1.294 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.269 6.059 0.019 1.00 0.00 H new ATOM 0 HD13 LEU A 40 8.709 5.681 -1.663 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.981 4.464 -2.413 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.542 3.716 -2.827 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.325 2.790 -1.918 1.00 0.00 H new ATOM 643 N ALA A 41 7.940 3.960 3.038 1.00 0.00 N ATOM 644 CA ALA A 41 7.363 3.474 4.287 1.00 0.00 C ATOM 645 C ALA A 41 5.862 3.230 4.174 1.00 0.00 C ATOM 646 O ALA A 41 5.170 3.884 3.394 1.00 0.00 O ATOM 647 CB ALA A 41 7.652 4.456 5.413 1.00 0.00 C ATOM 0 H ALA A 41 7.760 4.946 2.848 1.00 0.00 H new ATOM 0 HA ALA A 41 7.831 2.515 4.510 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.217 4.084 6.341 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.730 4.563 5.535 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.216 5.425 5.171 1.00 0.00 H new ATOM 653 N CYS A 42 5.369 2.286 4.973 1.00 0.00 N ATOM 654 CA CYS A 42 3.951 1.950 4.987 1.00 0.00 C ATOM 655 C CYS A 42 3.136 3.165 5.407 1.00 0.00 C ATOM 656 O CYS A 42 3.572 3.957 6.242 1.00 0.00 O ATOM 657 CB CYS A 42 3.693 0.786 5.944 1.00 0.00 C ATOM 658 SG CYS A 42 2.234 -0.211 5.541 1.00 0.00 S ATOM 0 H CYS A 42 5.936 1.739 5.621 1.00 0.00 H new ATOM 0 HA CYS A 42 3.649 1.649 3.984 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.569 0.138 5.952 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.580 1.181 6.954 1.00 0.00 H new ATOM 0 HG CYS A 42 2.473 -1.459 5.814 1.00 0.00 H new ATOM 663 N ASN A 43 1.972 3.329 4.797 1.00 0.00 N ATOM 664 CA ASN A 43 1.121 4.475 5.082 1.00 0.00 C ATOM 665 C ASN A 43 -0.122 4.086 5.875 1.00 0.00 C ATOM 666 O ASN A 43 -1.201 4.639 5.663 1.00 0.00 O ATOM 667 CB ASN A 43 0.732 5.151 3.768 1.00 0.00 C ATOM 668 CG ASN A 43 1.948 5.450 2.911 1.00 0.00 C ATOM 669 OD1 ASN A 43 2.583 4.402 2.388 1.00 0.00 O flip ATOM 670 ND2 ASN A 43 2.315 6.609 2.719 1.00 0.00 N flip ATOM 0 H ASN A 43 1.595 2.684 4.102 1.00 0.00 H new ATOM 0 HA ASN A 43 1.684 5.171 5.704 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.047 4.507 3.216 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.198 6.078 3.979 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.800 7.383 3.138 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.134 6.795 2.140 1.00 0.00 H new ATOM 677 N TRP A 44 0.038 3.150 6.804 1.00 0.00 N ATOM 678 CA TRP A 44 -1.074 2.714 7.640 1.00 0.00 C ATOM 679 C TRP A 44 -1.086 3.489 8.953 1.00 0.00 C ATOM 680 O TRP A 44 -0.038 3.897 9.456 1.00 0.00 O ATOM 681 CB TRP A 44 -0.999 1.210 7.904 1.00 0.00 C ATOM 682 CG TRP A 44 -2.169 0.459 7.345 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.403 0.314 7.914 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.215 -0.246 6.102 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.210 -0.443 7.098 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.503 -0.798 5.981 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.290 -0.465 5.081 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -3.886 -1.555 4.876 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -1.671 -1.215 3.987 1.00 0.00 C ATOM 690 CH2 TRP A 44 -2.959 -1.753 3.892 1.00 0.00 C ATOM 0 H TRP A 44 0.923 2.680 6.997 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.003 2.918 7.108 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.080 0.816 7.470 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.943 1.038 8.979 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.700 0.732 8.864 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.178 -0.698 7.293 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.293 -0.055 5.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.880 -1.970 4.800 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.963 -1.390 3.191 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.226 -2.337 3.023 1.00 0.00 H new ATOM 701 N GLU A 45 -2.278 3.707 9.492 1.00 0.00 N ATOM 702 CA GLU A 45 -2.440 4.454 10.735 1.00 0.00 C ATOM 703 C GLU A 45 -1.535 3.935 11.854 1.00 0.00 C ATOM 704 O GLU A 45 -0.803 4.707 12.472 1.00 0.00 O ATOM 705 CB GLU A 45 -3.900 4.409 11.191 1.00 0.00 C ATOM 706 CG GLU A 45 -4.479 3.005 11.251 1.00 0.00 C ATOM 707 CD GLU A 45 -5.971 2.978 10.984 1.00 0.00 C ATOM 708 OE1 GLU A 45 -6.364 3.051 9.801 1.00 0.00 O ATOM 709 OE2 GLU A 45 -6.747 2.883 11.959 1.00 0.00 O ATOM 0 H GLU A 45 -3.153 3.375 9.086 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.146 5.483 10.527 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.978 4.867 12.177 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.502 5.012 10.511 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.971 2.375 10.520 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.282 2.576 12.233 1.00 0.00 H new ATOM 716 N ASP A 46 -1.606 2.636 12.135 1.00 0.00 N ATOM 717 CA ASP A 46 -0.806 2.050 13.209 1.00 0.00 C ATOM 718 C ASP A 46 0.430 1.312 12.693 1.00 0.00 C ATOM 719 O ASP A 46 1.416 1.172 13.416 1.00 0.00 O ATOM 720 CB ASP A 46 -1.668 1.096 14.040 1.00 0.00 C ATOM 721 CG ASP A 46 -1.634 1.427 15.520 1.00 0.00 C ATOM 722 OD1 ASP A 46 -2.399 2.317 15.946 1.00 0.00 O ATOM 723 OD2 ASP A 46 -0.844 0.794 16.251 1.00 0.00 O ATOM 0 H ASP A 46 -2.203 1.974 11.640 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.453 2.875 13.828 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.698 1.138 13.685 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.321 0.074 13.891 1.00 0.00 H new ATOM 728 N CYS A 47 0.376 0.823 11.459 1.00 0.00 N ATOM 729 CA CYS A 47 1.504 0.086 10.894 1.00 0.00 C ATOM 730 C CYS A 47 2.731 0.973 10.722 1.00 0.00 C ATOM 731 O CYS A 47 2.633 2.113 10.267 1.00 0.00 O ATOM 732 CB CYS A 47 1.135 -0.541 9.550 1.00 0.00 C ATOM 733 SG CYS A 47 2.288 -1.823 9.008 1.00 0.00 S ATOM 0 H CYS A 47 -0.426 0.921 10.836 1.00 0.00 H new ATOM 0 HA CYS A 47 1.748 -0.705 11.603 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.135 -0.970 9.621 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.093 0.242 8.793 1.00 0.00 H new ATOM 0 HG CYS A 47 1.630 -2.909 8.731 1.00 0.00 H new ATOM 738 N ASP A 48 3.889 0.425 11.074 1.00 0.00 N ATOM 739 CA ASP A 48 5.153 1.139 10.949 1.00 0.00 C ATOM 740 C ASP A 48 6.068 0.416 9.965 1.00 0.00 C ATOM 741 O ASP A 48 7.293 0.489 10.065 1.00 0.00 O ATOM 742 CB ASP A 48 5.837 1.258 12.312 1.00 0.00 C ATOM 743 CG ASP A 48 5.179 2.294 13.202 1.00 0.00 C ATOM 744 OD1 ASP A 48 4.560 1.901 14.213 1.00 0.00 O ATOM 745 OD2 ASP A 48 5.283 3.498 12.888 1.00 0.00 O ATOM 0 H ASP A 48 3.977 -0.519 11.451 1.00 0.00 H new ATOM 0 HA ASP A 48 4.950 2.142 10.573 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.817 0.289 12.811 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.885 1.520 12.168 1.00 0.00 H new ATOM 750 N PHE A 49 5.455 -0.287 9.016 1.00 0.00 N ATOM 751 CA PHE A 49 6.191 -1.036 8.006 1.00 0.00 C ATOM 752 C PHE A 49 7.012 -0.109 7.117 1.00 0.00 C ATOM 753 O PHE A 49 6.583 0.993 6.784 1.00 0.00 O ATOM 754 CB PHE A 49 5.243 -1.883 7.153 1.00 0.00 C ATOM 755 CG PHE A 49 5.861 -2.355 5.865 1.00 0.00 C ATOM 756 CD1 PHE A 49 6.637 -3.494 5.848 1.00 0.00 C ATOM 757 CD2 PHE A 49 5.669 -1.661 4.679 1.00 0.00 C ATOM 758 CE1 PHE A 49 7.213 -3.942 4.675 1.00 0.00 C ATOM 759 CE2 PHE A 49 6.241 -2.101 3.504 1.00 0.00 C ATOM 760 CZ PHE A 49 7.014 -3.242 3.500 1.00 0.00 C ATOM 0 H PHE A 49 4.441 -0.352 8.927 1.00 0.00 H new ATOM 0 HA PHE A 49 6.877 -1.702 8.530 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.921 -2.749 7.732 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.350 -1.300 6.927 1.00 0.00 H new ATOM 0 HD1 PHE A 49 6.797 -4.044 6.764 1.00 0.00 H new ATOM 0 HD2 PHE A 49 5.065 -0.766 4.676 1.00 0.00 H new ATOM 0 HE1 PHE A 49 7.817 -4.837 4.676 1.00 0.00 H new ATOM 0 HE2 PHE A 49 6.083 -1.552 2.587 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.463 -3.588 2.581 1.00 0.00 H new ATOM 770 N LEU A 50 8.196 -0.572 6.743 1.00 0.00 N ATOM 771 CA LEU A 50 9.091 0.202 5.891 1.00 0.00 C ATOM 772 C LEU A 50 9.704 -0.679 4.807 1.00 0.00 C ATOM 773 O LEU A 50 10.101 -1.815 5.066 1.00 0.00 O ATOM 774 CB LEU A 50 10.196 0.852 6.727 1.00 0.00 C ATOM 775 CG LEU A 50 11.268 1.593 5.924 1.00 0.00 C ATOM 776 CD1 LEU A 50 10.753 2.952 5.475 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.538 1.747 6.747 1.00 0.00 C ATOM 0 H LEU A 50 8.562 -1.484 7.017 1.00 0.00 H new ATOM 0 HA LEU A 50 8.506 0.986 5.410 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.738 1.553 7.425 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.681 0.079 7.324 1.00 0.00 H new ATOM 0 HG LEU A 50 11.503 1.005 5.037 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.528 3.465 4.906 1.00 0.00 H new ATOM 0 HD12 LEU A 50 9.871 2.818 4.849 1.00 0.00 H new ATOM 0 HD13 LEU A 50 10.490 3.548 6.349 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.290 2.276 6.161 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.319 2.314 7.652 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.917 0.762 7.019 1.00 0.00 H new ATOM 789 N GLY A 51 9.775 -0.146 3.591 1.00 0.00 N ATOM 790 CA GLY A 51 10.339 -0.894 2.483 1.00 0.00 C ATOM 791 C GLY A 51 11.335 -0.080 1.681 1.00 0.00 C ATOM 792 O GLY A 51 11.446 1.132 1.864 1.00 0.00 O ATOM 0 H GLY A 51 9.451 0.792 3.354 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.830 -1.789 2.865 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.535 -1.227 1.827 1.00 0.00 H new ATOM 796 N ASP A 52 12.063 -0.748 0.792 1.00 0.00 N ATOM 797 CA ASP A 52 13.057 -0.080 -0.040 1.00 0.00 C ATOM 798 C ASP A 52 12.396 0.660 -1.199 1.00 0.00 C ATOM 799 O ASP A 52 12.902 1.680 -1.665 1.00 0.00 O ATOM 800 CB ASP A 52 14.068 -1.096 -0.577 1.00 0.00 C ATOM 801 CG ASP A 52 15.356 -1.108 0.224 1.00 0.00 C ATOM 802 OD1 ASP A 52 15.304 -0.810 1.436 1.00 0.00 O ATOM 803 OD2 ASP A 52 16.415 -1.417 -0.360 1.00 0.00 O ATOM 0 H ASP A 52 11.983 -1.752 0.629 1.00 0.00 H new ATOM 0 HA ASP A 52 13.578 0.650 0.579 1.00 0.00 H new ATOM 0 HB2 ASP A 52 13.623 -2.091 -0.560 1.00 0.00 H new ATOM 0 HB3 ASP A 52 14.293 -0.865 -1.618 1.00 0.00 H new ATOM 808 N ASP A 53 11.263 0.139 -1.662 1.00 0.00 N ATOM 809 CA ASP A 53 10.538 0.753 -2.768 1.00 0.00 C ATOM 810 C ASP A 53 9.045 0.450 -2.680 1.00 0.00 C ATOM 811 O ASP A 53 8.579 -0.150 -1.711 1.00 0.00 O ATOM 812 CB ASP A 53 11.092 0.258 -4.106 1.00 0.00 C ATOM 813 CG ASP A 53 11.182 1.364 -5.139 1.00 0.00 C ATOM 814 OD1 ASP A 53 10.122 1.888 -5.542 1.00 0.00 O ATOM 815 OD2 ASP A 53 12.312 1.705 -5.546 1.00 0.00 O ATOM 0 H ASP A 53 10.829 -0.705 -1.289 1.00 0.00 H new ATOM 0 HA ASP A 53 10.674 1.832 -2.702 1.00 0.00 H new ATOM 0 HB2 ASP A 53 12.082 -0.171 -3.950 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.455 -0.540 -4.487 1.00 0.00 H new ATOM 820 N THR A 54 8.301 0.869 -3.698 1.00 0.00 N ATOM 821 CA THR A 54 6.861 0.644 -3.738 1.00 0.00 C ATOM 822 C THR A 54 6.544 -0.843 -3.850 1.00 0.00 C ATOM 823 O THR A 54 5.615 -1.340 -3.212 1.00 0.00 O ATOM 824 CB THR A 54 6.237 1.400 -4.912 1.00 0.00 C ATOM 825 OG1 THR A 54 6.659 0.846 -6.145 1.00 0.00 O ATOM 826 CG2 THR A 54 6.586 2.873 -4.929 1.00 0.00 C ATOM 0 H THR A 54 8.672 1.367 -4.507 1.00 0.00 H new ATOM 0 HA THR A 54 6.436 1.018 -2.807 1.00 0.00 H new ATOM 0 HB THR A 54 5.160 1.299 -4.780 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.248 1.342 -6.884 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.111 3.349 -5.787 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.231 3.342 -4.011 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.667 2.990 -5.001 1.00 0.00 H new ATOM 834 N ALA A 55 7.319 -1.551 -4.666 1.00 0.00 N ATOM 835 CA ALA A 55 7.116 -2.981 -4.859 1.00 0.00 C ATOM 836 C ALA A 55 7.261 -3.735 -3.542 1.00 0.00 C ATOM 837 O ALA A 55 6.546 -4.702 -3.282 1.00 0.00 O ATOM 838 CB ALA A 55 8.092 -3.521 -5.894 1.00 0.00 C ATOM 0 H ALA A 55 8.092 -1.158 -5.203 1.00 0.00 H new ATOM 0 HA ALA A 55 6.101 -3.134 -5.225 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.927 -4.590 -6.026 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.935 -3.009 -6.844 1.00 0.00 H new ATOM 0 HB3 ALA A 55 9.114 -3.351 -5.554 1.00 0.00 H new ATOM 844 N SER A 56 8.187 -3.283 -2.710 1.00 0.00 N ATOM 845 CA SER A 56 8.417 -3.907 -1.416 1.00 0.00 C ATOM 846 C SER A 56 7.192 -3.745 -0.524 1.00 0.00 C ATOM 847 O SER A 56 6.890 -4.611 0.297 1.00 0.00 O ATOM 848 CB SER A 56 9.644 -3.295 -0.738 1.00 0.00 C ATOM 849 OG SER A 56 10.842 -3.765 -1.331 1.00 0.00 O ATOM 0 H SER A 56 8.792 -2.486 -2.908 1.00 0.00 H new ATOM 0 HA SER A 56 8.599 -4.970 -1.574 1.00 0.00 H new ATOM 0 HB2 SER A 56 9.600 -2.208 -0.812 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.638 -3.543 0.323 1.00 0.00 H new ATOM 0 HG SER A 56 11.611 -3.358 -0.881 1.00 0.00 H new ATOM 855 N ILE A 57 6.489 -2.627 -0.690 1.00 0.00 N ATOM 856 CA ILE A 57 5.300 -2.355 0.101 1.00 0.00 C ATOM 857 C ILE A 57 4.151 -3.255 -0.317 1.00 0.00 C ATOM 858 O ILE A 57 3.487 -3.854 0.525 1.00 0.00 O ATOM 859 CB ILE A 57 4.852 -0.881 -0.024 1.00 0.00 C ATOM 860 CG1 ILE A 57 5.959 0.061 0.446 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.576 -0.639 0.769 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.732 1.499 0.037 1.00 0.00 C ATOM 0 H ILE A 57 6.724 -1.899 -1.364 1.00 0.00 H new ATOM 0 HA ILE A 57 5.564 -2.555 1.139 1.00 0.00 H new ATOM 0 HB ILE A 57 4.649 -0.675 -1.075 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.036 0.007 1.532 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.912 -0.279 0.041 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.277 0.404 0.668 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.783 -1.282 0.387 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.753 -0.866 1.820 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.554 2.115 0.402 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.684 1.565 -1.050 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.794 1.855 0.464 1.00 0.00 H new ATOM 874 N VAL A 58 3.918 -3.347 -1.621 1.00 0.00 N ATOM 875 CA VAL A 58 2.834 -4.169 -2.137 1.00 0.00 C ATOM 876 C VAL A 58 2.953 -5.602 -1.638 1.00 0.00 C ATOM 877 O VAL A 58 1.949 -6.262 -1.371 1.00 0.00 O ATOM 878 CB VAL A 58 2.791 -4.149 -3.678 1.00 0.00 C ATOM 879 CG1 VAL A 58 2.638 -2.725 -4.188 1.00 0.00 C ATOM 880 CG2 VAL A 58 4.026 -4.803 -4.277 1.00 0.00 C ATOM 0 H VAL A 58 4.463 -2.865 -2.336 1.00 0.00 H new ATOM 0 HA VAL A 58 1.902 -3.743 -1.765 1.00 0.00 H new ATOM 0 HB VAL A 58 1.924 -4.728 -3.995 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.609 -2.730 -5.278 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.712 -2.298 -3.803 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.483 -2.125 -3.850 1.00 0.00 H new ATOM 0 HG21 VAL A 58 3.963 -4.772 -5.365 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.917 -4.267 -3.950 1.00 0.00 H new ATOM 0 HG23 VAL A 58 4.085 -5.840 -3.947 1.00 0.00 H new ATOM 890 N ASN A 59 4.185 -6.068 -1.486 1.00 0.00 N ATOM 891 CA ASN A 59 4.428 -7.410 -0.987 1.00 0.00 C ATOM 892 C ASN A 59 4.032 -7.486 0.483 1.00 0.00 C ATOM 893 O ASN A 59 3.401 -8.443 0.923 1.00 0.00 O ATOM 894 CB ASN A 59 5.901 -7.784 -1.168 1.00 0.00 C ATOM 895 CG ASN A 59 6.254 -9.105 -0.511 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.378 -9.091 0.810 1.00 0.00 O flip ATOM 897 ND2 ASN A 59 6.414 -10.124 -1.183 1.00 0.00 N flip ATOM 0 H ASN A 59 5.028 -5.536 -1.701 1.00 0.00 H new ATOM 0 HA ASN A 59 3.825 -8.120 -1.553 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.129 -7.840 -2.232 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.526 -6.996 -0.749 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.309 -10.088 -2.197 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.652 -11.004 -0.726 1.00 0.00 H new ATOM 904 N HIS A 60 4.403 -6.460 1.237 1.00 0.00 N ATOM 905 CA HIS A 60 4.078 -6.397 2.655 1.00 0.00 C ATOM 906 C HIS A 60 2.582 -6.164 2.861 1.00 0.00 C ATOM 907 O HIS A 60 1.967 -6.763 3.740 1.00 0.00 O ATOM 908 CB HIS A 60 4.890 -5.290 3.336 1.00 0.00 C ATOM 909 CG HIS A 60 4.241 -4.731 4.568 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.274 -5.362 5.794 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.490 -3.619 4.742 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.562 -4.665 6.663 1.00 0.00 C ATOM 913 NE2 HIS A 60 3.078 -3.605 6.046 1.00 0.00 N ATOM 0 H HIS A 60 4.930 -5.659 0.889 1.00 0.00 H new ATOM 0 HA HIS A 60 4.338 -7.353 3.109 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.872 -5.683 3.601 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.052 -4.481 2.624 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.770 -6.230 5.998 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.259 -2.879 3.990 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.404 -4.920 7.700 1.00 0.00 H new ATOM 921 N ILE A 61 2.009 -5.274 2.057 1.00 0.00 N ATOM 922 CA ILE A 61 0.593 -4.945 2.164 1.00 0.00 C ATOM 923 C ILE A 61 -0.290 -6.159 1.940 1.00 0.00 C ATOM 924 O ILE A 61 -1.240 -6.388 2.678 1.00 0.00 O ATOM 925 CB ILE A 61 0.183 -3.849 1.162 1.00 0.00 C ATOM 926 CG1 ILE A 61 1.123 -2.642 1.287 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.274 -3.455 1.383 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.501 -1.310 0.906 1.00 0.00 C ATOM 0 H ILE A 61 2.505 -4.767 1.323 1.00 0.00 H new ATOM 0 HA ILE A 61 0.449 -4.579 3.180 1.00 0.00 H new ATOM 0 HB ILE A 61 0.272 -4.235 0.146 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.478 -2.581 2.316 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.997 -2.813 0.658 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.553 -2.680 0.670 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.912 -4.327 1.240 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.399 -3.076 2.398 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.239 -0.516 1.026 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.172 -1.346 -0.132 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.355 -1.110 1.551 1.00 0.00 H new ATOM 940 N ASN A 62 0.011 -6.930 0.913 1.00 0.00 N ATOM 941 CA ASN A 62 -0.787 -8.108 0.613 1.00 0.00 C ATOM 942 C ASN A 62 -0.656 -9.158 1.720 1.00 0.00 C ATOM 943 O ASN A 62 -1.620 -9.852 2.047 1.00 0.00 O ATOM 944 CB ASN A 62 -0.383 -8.699 -0.748 1.00 0.00 C ATOM 945 CG ASN A 62 0.483 -9.931 -0.608 1.00 0.00 C ATOM 946 OD1 ASN A 62 0.101 -11.030 -1.012 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.659 -9.746 -0.032 1.00 0.00 N ATOM 0 H ASN A 62 0.792 -6.767 0.278 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.833 -7.805 0.562 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.281 -8.952 -1.312 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.153 -7.945 -1.324 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.295 -10.534 0.094 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.930 -8.816 0.286 1.00 0.00 H new ATOM 954 N ALA A 63 0.548 -9.284 2.277 1.00 0.00 N ATOM 955 CA ALA A 63 0.809 -10.264 3.326 1.00 0.00 C ATOM 956 C ALA A 63 0.350 -9.783 4.695 1.00 0.00 C ATOM 957 O ALA A 63 -0.244 -10.537 5.466 1.00 0.00 O ATOM 958 CB ALA A 63 2.291 -10.604 3.362 1.00 0.00 C ATOM 0 H ALA A 63 1.357 -8.719 2.018 1.00 0.00 H new ATOM 0 HA ALA A 63 0.232 -11.157 3.087 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.477 -11.336 4.148 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.593 -11.019 2.400 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.867 -9.701 3.564 1.00 0.00 H new ATOM 964 N GLN A 64 0.658 -8.531 4.997 1.00 0.00 N ATOM 965 CA GLN A 64 0.312 -7.941 6.282 1.00 0.00 C ATOM 966 C GLN A 64 -1.015 -7.192 6.238 1.00 0.00 C ATOM 967 O GLN A 64 -1.618 -6.931 7.279 1.00 0.00 O ATOM 968 CB GLN A 64 1.428 -7.002 6.730 1.00 0.00 C ATOM 969 CG GLN A 64 2.726 -7.722 7.053 1.00 0.00 C ATOM 970 CD GLN A 64 2.575 -8.715 8.189 1.00 0.00 C ATOM 971 OE1 GLN A 64 2.173 -9.936 7.857 1.00 0.00 O flip ATOM 972 NE2 GLN A 64 2.818 -8.389 9.351 1.00 0.00 N flip ATOM 0 H GLN A 64 1.150 -7.900 4.365 1.00 0.00 H new ATOM 0 HA GLN A 64 0.198 -8.754 6.999 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.613 -6.269 5.945 1.00 0.00 H new ATOM 0 HB3 GLN A 64 1.098 -6.450 7.610 1.00 0.00 H new ATOM 0 HG2 GLN A 64 3.079 -8.244 6.164 1.00 0.00 H new ATOM 0 HG3 GLN A 64 3.488 -6.989 7.315 1.00 0.00 H new ATOM 0 HE21 GLN A 64 3.125 -7.439 9.561 1.00 0.00 H new ATOM 0 HE22 GLN A 64 2.713 -9.069 10.104 1.00 0.00 H new ATOM 981 N HIS A 65 -1.469 -6.841 5.041 1.00 0.00 N ATOM 982 CA HIS A 65 -2.732 -6.114 4.902 1.00 0.00 C ATOM 983 C HIS A 65 -3.624 -6.764 3.850 1.00 0.00 C ATOM 984 O HIS A 65 -4.579 -6.101 3.393 1.00 0.00 O ATOM 985 CB HIS A 65 -2.483 -4.642 4.539 1.00 0.00 C ATOM 986 CG HIS A 65 -1.572 -3.917 5.489 1.00 0.00 C ATOM 987 ND1 HIS A 65 -0.283 -3.525 5.352 1.00 0.00 N flip ATOM 988 CD2 HIS A 65 -1.958 -3.509 6.750 1.00 0.00 C flip ATOM 989 CE1 HIS A 65 0.083 -2.897 6.514 1.00 0.00 C flip ATOM 990 NE2 HIS A 65 -0.944 -2.899 7.344 1.00 0.00 N flip ATOM 991 OXT HIS A 65 -3.360 -7.931 3.490 1.00 0.00 O ATOM 0 H HIS A 65 -0.992 -7.043 4.162 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.241 -6.155 5.865 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.057 -4.594 3.537 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.440 -4.122 4.503 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -2.935 -3.663 7.184 1.00 0.00 H new ATOM 0 HE1 HIS A 65 1.054 -2.470 6.718 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -0.954 -2.499 8.282 1.00 0.00 H new