USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=15 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= -0.486 USER MOD Set 1.2: A 47 CYS SG : rot 128:sc= -0.0976 USER MOD Set 1.3: A 60 HIS : no HE2:sc= -14.5! C(o=-19!,f=-22!) USER MOD Set 1.4: A 65 HIS :FLIP no HD1:sc= -4.14 F(o=-21!,f=-19) USER MOD Set 2.1: A 5 CYS SG : rot 142:sc= 0.174 USER MOD Set 2.2: A 10 CYS SG : rot -162:sc= 0.0385 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -0.488 K(o=-7.1,f=-8.5) USER MOD Set 2.4: A 28 HIS :FLIP no HD1:sc= -6.81! C(o=-8.5!,f=-7.1!) 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 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc=-0.00544 USER MOD Single : A 21 GLN : amide:sc= -1.91 K(o=-1.9,f=-4.5!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.396 F(o=-1.9,f=-0.4) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN :FLIP amide:sc= -0.434 F(o=-1.3,f=-0.43) USER MOD Single : A 62 ASN : amide:sc= -4.86! C(o=-4.9!,f=-9.1!) USER MOD Single : A 64 GLN : amide:sc= -0.169 X(o=-0.17,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 4 -9.874 -7.248 0.901 1.00 0.00 N ATOM 35 CA LYS A 4 -10.526 -6.180 1.661 1.00 0.00 C ATOM 36 C LYS A 4 -9.539 -5.120 2.151 1.00 0.00 C ATOM 37 O LYS A 4 -8.711 -5.400 3.017 1.00 0.00 O ATOM 38 CB LYS A 4 -11.275 -6.773 2.856 1.00 0.00 C ATOM 39 CG LYS A 4 -10.436 -7.734 3.682 1.00 0.00 C ATOM 40 CD LYS A 4 -11.206 -8.256 4.885 1.00 0.00 C ATOM 41 CE LYS A 4 -10.950 -7.413 6.124 1.00 0.00 C ATOM 42 NZ LYS A 4 -12.203 -6.806 6.653 1.00 0.00 N ATOM 0 HA LYS A 4 -11.225 -5.688 0.984 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.620 -5.962 3.497 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -12.162 -7.295 2.496 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.121 -8.571 3.059 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.530 -7.230 4.019 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.273 -8.259 4.661 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.918 -9.289 5.081 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.493 -8.032 6.896 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.237 -6.624 5.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.985 -6.239 7.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.627 -6.195 5.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.874 -7.559 6.906 1.00 0.00 H new ATOM 56 N CYS A 5 -9.639 -3.899 1.626 1.00 0.00 N ATOM 57 CA CYS A 5 -8.752 -2.823 2.068 1.00 0.00 C ATOM 58 C CYS A 5 -8.930 -2.600 3.569 1.00 0.00 C ATOM 59 O CYS A 5 -10.047 -2.394 4.043 1.00 0.00 O ATOM 60 CB CYS A 5 -9.049 -1.520 1.313 1.00 0.00 C ATOM 61 SG CYS A 5 -7.638 -0.389 1.213 1.00 0.00 S ATOM 0 H CYS A 5 -10.312 -3.633 0.907 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.723 -3.114 1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.378 -1.764 0.303 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.877 -1.009 1.803 1.00 0.00 H new ATOM 0 HG CYS A 5 -7.618 0.177 0.043 1.00 0.00 H new ATOM 66 N LYS A 6 -7.832 -2.658 4.317 1.00 0.00 N ATOM 67 CA LYS A 6 -7.892 -2.477 5.764 1.00 0.00 C ATOM 68 C LYS A 6 -7.622 -1.030 6.165 1.00 0.00 C ATOM 69 O LYS A 6 -7.238 -0.757 7.302 1.00 0.00 O ATOM 70 CB LYS A 6 -6.896 -3.407 6.462 1.00 0.00 C ATOM 71 CG LYS A 6 -6.959 -4.844 5.971 1.00 0.00 C ATOM 72 CD LYS A 6 -8.069 -5.620 6.660 1.00 0.00 C ATOM 73 CE LYS A 6 -7.851 -5.688 8.163 1.00 0.00 C ATOM 74 NZ LYS A 6 -8.545 -6.855 8.774 1.00 0.00 N ATOM 0 H LYS A 6 -6.896 -2.828 3.949 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.904 -2.730 6.082 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.887 -3.024 6.311 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.086 -3.390 7.535 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.121 -4.854 4.893 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.003 -5.334 6.154 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.029 -5.147 6.451 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.116 -6.630 6.252 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.783 -5.751 8.372 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.213 -4.769 8.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.371 -6.865 9.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.567 -6.783 8.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.182 -7.734 8.353 1.00 0.00 H new ATOM 88 N TRP A 7 -7.834 -0.103 5.237 1.00 0.00 N ATOM 89 CA TRP A 7 -7.621 1.310 5.520 1.00 0.00 C ATOM 90 C TRP A 7 -8.848 1.898 6.210 1.00 0.00 C ATOM 91 O TRP A 7 -9.978 1.690 5.771 1.00 0.00 O ATOM 92 CB TRP A 7 -7.314 2.076 4.232 1.00 0.00 C ATOM 93 CG TRP A 7 -5.897 1.913 3.772 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.254 0.739 3.503 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.944 2.957 3.533 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.961 0.989 3.111 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.747 2.342 3.121 1.00 0.00 C ATOM 98 CE3 TRP A 7 -4.987 4.350 3.626 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.604 3.073 2.804 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.853 5.075 3.311 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.676 4.436 2.905 1.00 0.00 C ATOM 0 H TRP A 7 -8.151 -0.304 4.289 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.764 1.406 6.187 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.986 1.735 3.445 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.519 3.135 4.389 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.697 -0.243 3.586 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.272 0.282 2.854 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.891 4.852 3.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.695 2.582 2.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.876 6.153 3.379 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.807 5.031 2.666 1.00 0.00 H new ATOM 112 N LYS A 8 -8.619 2.620 7.301 1.00 0.00 N ATOM 113 CA LYS A 8 -9.708 3.224 8.062 1.00 0.00 C ATOM 114 C LYS A 8 -10.428 4.298 7.253 1.00 0.00 C ATOM 115 O LYS A 8 -11.652 4.415 7.313 1.00 0.00 O ATOM 116 CB LYS A 8 -9.174 3.822 9.364 1.00 0.00 C ATOM 117 CG LYS A 8 -10.069 3.562 10.564 1.00 0.00 C ATOM 118 CD LYS A 8 -11.143 4.630 10.698 1.00 0.00 C ATOM 119 CE LYS A 8 -12.160 4.265 11.767 1.00 0.00 C ATOM 120 NZ LYS A 8 -11.871 4.939 13.062 1.00 0.00 N ATOM 0 H LYS A 8 -7.689 2.802 7.679 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.427 2.438 8.293 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.184 3.411 9.564 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.053 4.898 9.237 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.538 2.583 10.465 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.465 3.536 11.471 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.679 5.585 10.946 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.649 4.760 9.742 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.158 4.543 11.428 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.162 3.185 11.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.587 4.664 13.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.929 4.655 13.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.895 5.970 12.929 1.00 0.00 H new ATOM 134 N GLU A 9 -9.664 5.087 6.508 1.00 0.00 N ATOM 135 CA GLU A 9 -10.237 6.159 5.701 1.00 0.00 C ATOM 136 C GLU A 9 -10.666 5.665 4.320 1.00 0.00 C ATOM 137 O GLU A 9 -11.061 6.462 3.470 1.00 0.00 O ATOM 138 CB GLU A 9 -9.229 7.299 5.551 1.00 0.00 C ATOM 139 CG GLU A 9 -9.869 8.677 5.531 1.00 0.00 C ATOM 140 CD GLU A 9 -9.236 9.599 4.507 1.00 0.00 C ATOM 141 OE1 GLU A 9 -8.817 10.712 4.889 1.00 0.00 O ATOM 142 OE2 GLU A 9 -9.160 9.208 3.324 1.00 0.00 O ATOM 0 H GLU A 9 -8.649 5.006 6.445 1.00 0.00 H new ATOM 0 HA GLU A 9 -11.126 6.519 6.218 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.514 7.251 6.372 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.665 7.156 4.629 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.933 8.576 5.315 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.785 9.127 6.520 1.00 0.00 H new ATOM 149 N CYS A 10 -10.586 4.356 4.091 1.00 0.00 N ATOM 150 CA CYS A 10 -10.970 3.797 2.799 1.00 0.00 C ATOM 151 C CYS A 10 -12.269 2.993 2.895 1.00 0.00 C ATOM 152 O CYS A 10 -12.359 2.039 3.668 1.00 0.00 O ATOM 153 CB CYS A 10 -9.853 2.900 2.271 1.00 0.00 C ATOM 154 SG CYS A 10 -10.031 2.443 0.533 1.00 0.00 S ATOM 0 H CYS A 10 -10.263 3.671 4.774 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.136 4.628 2.113 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.899 3.409 2.405 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.817 1.992 2.872 1.00 0.00 H new ATOM 0 HG CYS A 10 -9.283 1.411 0.277 1.00 0.00 H new ATOM 159 N PRO A 11 -13.297 3.371 2.110 1.00 0.00 N ATOM 160 CA PRO A 11 -14.587 2.703 2.097 1.00 0.00 C ATOM 161 C PRO A 11 -14.763 1.781 0.889 1.00 0.00 C ATOM 162 O PRO A 11 -15.885 1.413 0.541 1.00 0.00 O ATOM 163 CB PRO A 11 -15.524 3.897 1.978 1.00 0.00 C ATOM 164 CG PRO A 11 -14.784 4.865 1.098 1.00 0.00 C ATOM 165 CD PRO A 11 -13.312 4.503 1.174 1.00 0.00 C ATOM 0 HA PRO A 11 -14.745 2.058 2.961 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.479 3.610 1.538 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.740 4.332 2.954 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -15.143 4.803 0.071 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.946 5.890 1.431 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.914 4.225 0.198 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.710 5.336 1.538 1.00 0.00 H new ATOM 173 N GLU A 12 -13.656 1.428 0.239 1.00 0.00 N ATOM 174 CA GLU A 12 -13.708 0.572 -0.944 1.00 0.00 C ATOM 175 C GLU A 12 -13.097 -0.801 -0.679 1.00 0.00 C ATOM 176 O GLU A 12 -12.109 -0.927 0.045 1.00 0.00 O ATOM 177 CB GLU A 12 -12.986 1.247 -2.113 1.00 0.00 C ATOM 178 CG GLU A 12 -13.838 1.369 -3.366 1.00 0.00 C ATOM 179 CD GLU A 12 -13.371 2.483 -4.281 1.00 0.00 C ATOM 180 OE1 GLU A 12 -14.050 3.530 -4.336 1.00 0.00 O ATOM 181 OE2 GLU A 12 -12.325 2.310 -4.942 1.00 0.00 O ATOM 0 H GLU A 12 -12.717 1.720 0.510 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.758 0.425 -1.198 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -12.664 2.242 -1.805 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.086 0.680 -2.350 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -13.816 0.424 -3.909 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -14.874 1.549 -3.080 1.00 0.00 H new ATOM 188 N SER A 13 -13.694 -1.827 -1.281 1.00 0.00 N ATOM 189 CA SER A 13 -13.217 -3.197 -1.127 1.00 0.00 C ATOM 190 C SER A 13 -12.651 -3.724 -2.445 1.00 0.00 C ATOM 191 O SER A 13 -12.900 -3.157 -3.509 1.00 0.00 O ATOM 192 CB SER A 13 -14.351 -4.104 -0.646 1.00 0.00 C ATOM 193 OG SER A 13 -15.164 -3.441 0.306 1.00 0.00 O ATOM 0 H SER A 13 -14.513 -1.733 -1.882 1.00 0.00 H new ATOM 0 HA SER A 13 -12.421 -3.199 -0.382 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.959 -4.413 -1.496 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.935 -5.010 -0.206 1.00 0.00 H new ATOM 0 HG SER A 13 -15.882 -4.041 0.597 1.00 0.00 H new ATOM 199 N ALA A 14 -11.885 -4.807 -2.364 1.00 0.00 N ATOM 200 CA ALA A 14 -11.276 -5.408 -3.548 1.00 0.00 C ATOM 201 C ALA A 14 -11.902 -6.763 -3.868 1.00 0.00 C ATOM 202 O ALA A 14 -12.464 -7.422 -2.993 1.00 0.00 O ATOM 203 CB ALA A 14 -9.774 -5.551 -3.349 1.00 0.00 C ATOM 0 H ALA A 14 -11.670 -5.288 -1.490 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.461 -4.748 -4.395 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.330 -6.000 -4.238 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.334 -4.568 -3.181 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.580 -6.188 -2.486 1.00 0.00 H new ATOM 209 N SER A 15 -11.803 -7.171 -5.131 1.00 0.00 N ATOM 210 CA SER A 15 -12.361 -8.445 -5.574 1.00 0.00 C ATOM 211 C SER A 15 -11.309 -9.553 -5.552 1.00 0.00 C ATOM 212 O SER A 15 -11.641 -10.732 -5.426 1.00 0.00 O ATOM 213 CB SER A 15 -12.941 -8.307 -6.982 1.00 0.00 C ATOM 214 OG SER A 15 -13.455 -9.543 -7.447 1.00 0.00 O ATOM 0 H SER A 15 -11.341 -6.636 -5.866 1.00 0.00 H new ATOM 0 HA SER A 15 -13.156 -8.719 -4.881 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.733 -7.558 -6.980 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.168 -7.952 -7.664 1.00 0.00 H new ATOM 0 HG SER A 15 -13.821 -9.427 -8.349 1.00 0.00 H new ATOM 220 N SER A 16 -10.041 -9.173 -5.679 1.00 0.00 N ATOM 221 CA SER A 16 -8.948 -10.142 -5.673 1.00 0.00 C ATOM 222 C SER A 16 -7.742 -9.598 -4.914 1.00 0.00 C ATOM 223 O SER A 16 -7.606 -8.388 -4.737 1.00 0.00 O ATOM 224 CB SER A 16 -8.545 -10.497 -7.105 1.00 0.00 C ATOM 225 OG SER A 16 -9.683 -10.618 -7.941 1.00 0.00 O ATOM 0 H SER A 16 -9.745 -8.203 -5.787 1.00 0.00 H new ATOM 0 HA SER A 16 -9.297 -11.042 -5.167 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.880 -9.729 -7.500 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.987 -11.433 -7.107 1.00 0.00 H new ATOM 0 HG SER A 16 -9.398 -10.844 -8.851 1.00 0.00 H new ATOM 231 N LEU A 17 -6.861 -10.495 -4.472 1.00 0.00 N ATOM 232 CA LEU A 17 -5.663 -10.092 -3.737 1.00 0.00 C ATOM 233 C LEU A 17 -4.922 -8.997 -4.494 1.00 0.00 C ATOM 234 O LEU A 17 -4.496 -7.998 -3.914 1.00 0.00 O ATOM 235 CB LEU A 17 -4.743 -11.297 -3.518 1.00 0.00 C ATOM 236 CG LEU A 17 -3.375 -10.973 -2.915 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.504 -10.665 -1.432 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.409 -12.127 -3.140 1.00 0.00 C ATOM 0 H LEU A 17 -6.954 -11.501 -4.609 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.967 -9.702 -2.765 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.251 -12.007 -2.865 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.591 -11.796 -4.475 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.978 -10.089 -3.414 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.521 -10.437 -1.021 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.163 -9.807 -1.294 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.922 -11.529 -0.916 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.440 -11.881 -2.705 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.801 -13.027 -2.667 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.293 -12.301 -4.210 1.00 0.00 H new ATOM 250 N PHE A 18 -4.796 -9.189 -5.798 1.00 0.00 N ATOM 251 CA PHE A 18 -4.138 -8.225 -6.661 1.00 0.00 C ATOM 252 C PHE A 18 -4.886 -6.899 -6.635 1.00 0.00 C ATOM 253 O PHE A 18 -4.285 -5.832 -6.759 1.00 0.00 O ATOM 254 CB PHE A 18 -4.058 -8.755 -8.093 1.00 0.00 C ATOM 255 CG PHE A 18 -3.517 -10.153 -8.189 1.00 0.00 C ATOM 256 CD1 PHE A 18 -2.178 -10.409 -7.945 1.00 0.00 C ATOM 257 CD2 PHE A 18 -4.349 -11.209 -8.522 1.00 0.00 C ATOM 258 CE1 PHE A 18 -1.677 -11.694 -8.033 1.00 0.00 C ATOM 259 CE2 PHE A 18 -3.854 -12.497 -8.611 1.00 0.00 C ATOM 260 CZ PHE A 18 -2.517 -12.740 -8.366 1.00 0.00 C ATOM 0 H PHE A 18 -5.146 -10.014 -6.285 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.125 -8.066 -6.292 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.053 -8.728 -8.537 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.428 -8.089 -8.683 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.518 -9.595 -7.683 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.396 -11.024 -8.714 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.631 -11.881 -7.842 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.513 -13.312 -8.872 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.128 -13.745 -8.434 1.00 0.00 H new ATOM 270 N ASP A 19 -6.210 -6.975 -6.497 1.00 0.00 N ATOM 271 CA ASP A 19 -7.038 -5.777 -6.486 1.00 0.00 C ATOM 272 C ASP A 19 -6.625 -4.828 -5.364 1.00 0.00 C ATOM 273 O ASP A 19 -6.482 -3.631 -5.600 1.00 0.00 O ATOM 274 CB ASP A 19 -8.513 -6.153 -6.336 1.00 0.00 C ATOM 275 CG ASP A 19 -9.437 -4.970 -6.553 1.00 0.00 C ATOM 276 OD1 ASP A 19 -10.473 -5.142 -7.229 1.00 0.00 O ATOM 277 OD2 ASP A 19 -9.124 -3.872 -6.047 1.00 0.00 O ATOM 0 H ASP A 19 -6.726 -7.849 -6.392 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.894 -5.263 -7.436 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.759 -6.938 -7.050 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.681 -6.564 -5.340 1.00 0.00 H new ATOM 282 N LEU A 20 -6.403 -5.348 -4.154 1.00 0.00 N ATOM 283 CA LEU A 20 -5.979 -4.493 -3.054 1.00 0.00 C ATOM 284 C LEU A 20 -4.578 -3.962 -3.315 1.00 0.00 C ATOM 285 O LEU A 20 -4.308 -2.778 -3.137 1.00 0.00 O ATOM 286 CB LEU A 20 -6.004 -5.248 -1.727 1.00 0.00 C ATOM 287 CG LEU A 20 -6.518 -4.435 -0.541 1.00 0.00 C ATOM 288 CD1 LEU A 20 -5.673 -3.186 -0.345 1.00 0.00 C ATOM 289 CD2 LEU A 20 -7.976 -4.064 -0.752 1.00 0.00 C ATOM 0 H LEU A 20 -6.508 -6.335 -3.919 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.678 -3.659 -2.988 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.628 -6.134 -1.840 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.995 -5.595 -1.503 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.441 -5.045 0.359 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.054 -2.619 0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.639 -3.473 -0.156 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.720 -2.570 -1.243 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.331 -3.485 0.100 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -8.072 -3.469 -1.660 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.572 -4.971 -0.847 1.00 0.00 H new ATOM 301 N GLN A 21 -3.691 -4.851 -3.743 1.00 0.00 N ATOM 302 CA GLN A 21 -2.313 -4.478 -4.034 1.00 0.00 C ATOM 303 C GLN A 21 -2.261 -3.377 -5.089 1.00 0.00 C ATOM 304 O GLN A 21 -1.556 -2.382 -4.926 1.00 0.00 O ATOM 305 CB GLN A 21 -1.531 -5.705 -4.512 1.00 0.00 C ATOM 306 CG GLN A 21 -0.384 -6.094 -3.594 1.00 0.00 C ATOM 307 CD GLN A 21 0.662 -6.940 -4.294 1.00 0.00 C ATOM 308 OE1 GLN A 21 1.452 -6.436 -5.092 1.00 0.00 O ATOM 309 NE2 GLN A 21 0.670 -8.235 -4.000 1.00 0.00 N ATOM 0 H GLN A 21 -3.902 -5.837 -3.897 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.857 -4.097 -3.120 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.215 -6.549 -4.602 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.136 -5.508 -5.509 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.086 -5.191 -3.203 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.778 -6.644 -2.739 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.003 -8.611 -3.332 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.350 -8.854 -4.442 1.00 0.00 H new ATOM 318 N ARG A 22 -3.014 -3.560 -6.167 1.00 0.00 N ATOM 319 CA ARG A 22 -3.054 -2.580 -7.245 1.00 0.00 C ATOM 320 C ARG A 22 -3.816 -1.330 -6.815 1.00 0.00 C ATOM 321 O ARG A 22 -3.443 -0.212 -7.168 1.00 0.00 O ATOM 322 CB ARG A 22 -3.701 -3.186 -8.491 1.00 0.00 C ATOM 323 CG ARG A 22 -2.700 -3.802 -9.456 1.00 0.00 C ATOM 324 CD ARG A 22 -3.385 -4.341 -10.702 1.00 0.00 C ATOM 325 NE ARG A 22 -2.423 -4.720 -11.734 1.00 0.00 N ATOM 326 CZ ARG A 22 -1.641 -5.795 -11.660 1.00 0.00 C ATOM 327 NH1 ARG A 22 -1.706 -6.600 -10.606 1.00 0.00 N ATOM 328 NH2 ARG A 22 -0.792 -6.066 -12.642 1.00 0.00 N ATOM 0 H ARG A 22 -3.605 -4.378 -6.318 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.029 -2.294 -7.482 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.416 -3.950 -8.185 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.265 -2.412 -9.011 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.960 -3.054 -9.741 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.162 -4.608 -8.958 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.992 -5.207 -10.436 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.063 -3.586 -11.098 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.346 -4.126 -12.560 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.357 -6.396 -9.848 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.105 -7.422 -10.554 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.738 -5.451 -13.454 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.193 -6.890 -12.585 1.00 0.00 H new ATOM 342 N HIS A 23 -4.886 -1.527 -6.052 1.00 0.00 N ATOM 343 CA HIS A 23 -5.700 -0.414 -5.576 1.00 0.00 C ATOM 344 C HIS A 23 -4.934 0.420 -4.551 1.00 0.00 C ATOM 345 O HIS A 23 -4.911 1.644 -4.630 1.00 0.00 O ATOM 346 CB HIS A 23 -7.011 -0.941 -4.968 1.00 0.00 C ATOM 347 CG HIS A 23 -7.585 -0.083 -3.880 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.633 0.792 -4.078 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.255 0.019 -2.572 1.00 0.00 C ATOM 350 CE1 HIS A 23 -8.921 1.395 -2.937 1.00 0.00 C ATOM 351 NE2 HIS A 23 -8.099 0.942 -2.009 1.00 0.00 N ATOM 0 H HIS A 23 -5.210 -2.446 -5.750 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.938 0.228 -6.425 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.750 -1.040 -5.763 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.835 -1.940 -4.570 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.111 0.949 -4.965 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.472 -0.525 -2.065 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.696 2.132 -2.790 1.00 0.00 H new ATOM 359 N LEU A 24 -4.317 -0.251 -3.587 1.00 0.00 N ATOM 360 CA LEU A 24 -3.566 0.437 -2.545 1.00 0.00 C ATOM 361 C LEU A 24 -2.335 1.133 -3.105 1.00 0.00 C ATOM 362 O LEU A 24 -2.024 2.264 -2.733 1.00 0.00 O ATOM 363 CB LEU A 24 -3.155 -0.545 -1.444 1.00 0.00 C ATOM 364 CG LEU A 24 -3.475 -0.088 -0.022 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.580 -1.280 0.916 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.425 0.900 0.472 1.00 0.00 C ATOM 0 H LEU A 24 -4.322 -1.268 -3.505 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.220 1.199 -2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.652 -1.498 -1.624 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.083 -0.725 -1.520 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.440 0.418 -0.034 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.808 -0.931 1.923 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.374 -1.944 0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.633 -1.820 0.925 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.670 1.214 1.487 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.445 0.423 0.467 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.408 1.771 -0.183 1.00 0.00 H new ATOM 378 N LEU A 25 -1.629 0.450 -3.988 1.00 0.00 N ATOM 379 CA LEU A 25 -0.423 1.002 -4.583 1.00 0.00 C ATOM 380 C LEU A 25 -0.739 2.206 -5.471 1.00 0.00 C ATOM 381 O LEU A 25 -0.068 3.234 -5.400 1.00 0.00 O ATOM 382 CB LEU A 25 0.256 -0.092 -5.409 1.00 0.00 C ATOM 383 CG LEU A 25 1.725 0.128 -5.770 1.00 0.00 C ATOM 384 CD1 LEU A 25 2.094 -0.778 -6.928 1.00 0.00 C ATOM 385 CD2 LEU A 25 2.001 1.583 -6.124 1.00 0.00 C ATOM 0 H LEU A 25 -1.869 -0.488 -4.310 1.00 0.00 H new ATOM 0 HA LEU A 25 0.239 1.346 -3.788 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.178 -1.030 -4.859 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.306 -0.217 -6.334 1.00 0.00 H new ATOM 0 HG LEU A 25 2.337 -0.116 -4.902 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.141 -0.625 -7.190 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.940 -1.818 -6.640 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.467 -0.543 -7.788 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.055 1.703 -6.375 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.389 1.872 -6.979 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.757 2.217 -5.272 1.00 0.00 H new ATOM 397 N LYS A 26 -1.755 2.069 -6.312 1.00 0.00 N ATOM 398 CA LYS A 26 -2.149 3.144 -7.219 1.00 0.00 C ATOM 399 C LYS A 26 -2.988 4.222 -6.536 1.00 0.00 C ATOM 400 O LYS A 26 -2.834 5.412 -6.812 1.00 0.00 O ATOM 401 CB LYS A 26 -2.936 2.570 -8.393 1.00 0.00 C ATOM 402 CG LYS A 26 -2.271 1.371 -9.045 1.00 0.00 C ATOM 403 CD LYS A 26 -1.337 1.793 -10.168 1.00 0.00 C ATOM 404 CE LYS A 26 0.053 2.124 -9.645 1.00 0.00 C ATOM 405 NZ LYS A 26 0.469 3.508 -10.007 1.00 0.00 N ATOM 0 H LYS A 26 -2.323 1.225 -6.387 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.228 3.614 -7.565 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.928 2.281 -8.047 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.074 3.350 -9.142 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.711 0.812 -8.295 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.034 0.700 -9.438 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.268 0.993 -10.905 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.751 2.662 -10.679 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.069 2.012 -8.561 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.772 1.412 -10.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.421 3.694 -9.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.479 3.608 -11.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.202 4.190 -9.600 1.00 0.00 H new ATOM 419 N ASP A 27 -3.914 3.789 -5.691 1.00 0.00 N ATOM 420 CA ASP A 27 -4.831 4.711 -5.017 1.00 0.00 C ATOM 421 C ASP A 27 -4.253 5.352 -3.756 1.00 0.00 C ATOM 422 O ASP A 27 -4.412 6.554 -3.543 1.00 0.00 O ATOM 423 CB ASP A 27 -6.131 3.987 -4.670 1.00 0.00 C ATOM 424 CG ASP A 27 -7.272 4.946 -4.391 1.00 0.00 C ATOM 425 OD1 ASP A 27 -8.040 4.693 -3.439 1.00 0.00 O ATOM 426 OD2 ASP A 27 -7.398 5.949 -5.124 1.00 0.00 O ATOM 0 H ASP A 27 -4.053 2.807 -5.453 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.013 5.523 -5.720 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.407 3.328 -5.493 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.970 3.355 -3.797 1.00 0.00 H new ATOM 431 N HIS A 28 -3.618 4.556 -2.905 1.00 0.00 N ATOM 432 CA HIS A 28 -3.071 5.082 -1.655 1.00 0.00 C ATOM 433 C HIS A 28 -1.632 5.574 -1.808 1.00 0.00 C ATOM 434 O HIS A 28 -1.001 5.965 -0.826 1.00 0.00 O ATOM 435 CB HIS A 28 -3.160 4.034 -0.541 1.00 0.00 C ATOM 436 CG HIS A 28 -4.567 3.688 -0.150 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.353 2.647 -0.507 1.00 0.00 N flip ATOM 438 CD2 HIS A 28 -5.323 4.451 0.717 1.00 0.00 C flip ATOM 439 CE1 HIS A 28 -6.551 2.792 0.139 1.00 0.00 C flip ATOM 440 NE2 HIS A 28 -6.511 3.889 0.874 1.00 0.00 N flip ATOM 0 H HIS A 28 -3.469 3.558 -3.051 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.679 5.944 -1.383 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.649 3.127 -0.865 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.629 4.403 0.336 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.996 5.364 1.193 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.392 2.119 0.061 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -7.266 4.242 1.462 1.00 0.00 H new ATOM 624 N LEU A 40 10.200 4.052 0.946 1.00 0.00 N ATOM 625 CA LEU A 40 8.754 4.087 1.114 1.00 0.00 C ATOM 626 C LEU A 40 8.334 3.309 2.360 1.00 0.00 C ATOM 627 O LEU A 40 8.773 2.182 2.581 1.00 0.00 O ATOM 628 CB LEU A 40 8.068 3.520 -0.129 1.00 0.00 C ATOM 629 CG LEU A 40 7.166 4.508 -0.874 1.00 0.00 C ATOM 630 CD1 LEU A 40 7.367 4.389 -2.377 1.00 0.00 C ATOM 631 CD2 LEU A 40 5.706 4.281 -0.511 1.00 0.00 C ATOM 0 HA LEU A 40 8.445 5.124 1.244 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.833 3.160 -0.816 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.472 2.656 0.165 1.00 0.00 H new ATOM 0 HG LEU A 40 7.442 5.518 -0.570 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.717 5.099 -2.888 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.406 4.606 -2.623 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.122 3.377 -2.698 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.082 4.993 -1.051 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.417 3.266 -0.783 1.00 0.00 H new ATOM 0 HD23 LEU A 40 5.572 4.421 0.562 1.00 0.00 H new ATOM 643 N ALA A 41 7.493 3.933 3.178 1.00 0.00 N ATOM 644 CA ALA A 41 7.021 3.323 4.417 1.00 0.00 C ATOM 645 C ALA A 41 5.520 3.053 4.381 1.00 0.00 C ATOM 646 O ALA A 41 4.772 3.742 3.688 1.00 0.00 O ATOM 647 CB ALA A 41 7.369 4.209 5.604 1.00 0.00 C ATOM 0 H ALA A 41 7.122 4.867 3.004 1.00 0.00 H new ATOM 0 HA ALA A 41 7.525 2.362 4.525 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.012 3.743 6.523 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.450 4.336 5.658 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.895 5.183 5.483 1.00 0.00 H new ATOM 653 N CYS A 42 5.085 2.047 5.139 1.00 0.00 N ATOM 654 CA CYS A 42 3.672 1.691 5.197 1.00 0.00 C ATOM 655 C CYS A 42 2.868 2.878 5.709 1.00 0.00 C ATOM 656 O CYS A 42 3.335 3.639 6.557 1.00 0.00 O ATOM 657 CB CYS A 42 3.464 0.485 6.114 1.00 0.00 C ATOM 658 SG CYS A 42 2.042 -0.551 5.680 1.00 0.00 S ATOM 0 H CYS A 42 5.691 1.467 5.719 1.00 0.00 H new ATOM 0 HA CYS A 42 3.331 1.428 4.195 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.364 -0.129 6.096 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.341 0.839 7.137 1.00 0.00 H new ATOM 0 HG CYS A 42 2.326 -1.798 5.914 1.00 0.00 H new ATOM 663 N ASN A 43 1.680 3.060 5.152 1.00 0.00 N ATOM 664 CA ASN A 43 0.836 4.189 5.515 1.00 0.00 C ATOM 665 C ASN A 43 -0.380 3.769 6.333 1.00 0.00 C ATOM 666 O ASN A 43 -1.457 4.352 6.198 1.00 0.00 O ATOM 667 CB ASN A 43 0.402 4.916 4.243 1.00 0.00 C ATOM 668 CG ASN A 43 1.584 5.234 3.344 1.00 0.00 C ATOM 669 OD1 ASN A 43 2.173 4.202 2.739 1.00 0.00 O flip ATOM 670 ND2 ASN A 43 1.965 6.394 3.193 1.00 0.00 N flip ATOM 0 H ASN A 43 1.279 2.441 4.447 1.00 0.00 H new ATOM 0 HA ASN A 43 1.419 4.857 6.149 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.313 4.300 3.698 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.111 5.840 4.510 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.486 7.155 3.675 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.760 6.595 2.586 1.00 0.00 H new ATOM 677 N TRP A 44 -0.205 2.776 7.197 1.00 0.00 N ATOM 678 CA TRP A 44 -1.296 2.314 8.045 1.00 0.00 C ATOM 679 C TRP A 44 -1.243 3.010 9.403 1.00 0.00 C ATOM 680 O TRP A 44 -0.170 3.362 9.891 1.00 0.00 O ATOM 681 CB TRP A 44 -1.250 0.794 8.214 1.00 0.00 C ATOM 682 CG TRP A 44 -2.424 0.100 7.591 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.671 -0.051 8.127 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.460 -0.534 6.309 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.478 -0.743 7.256 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.757 -1.050 6.133 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.521 -0.715 5.294 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -4.135 -1.735 4.980 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -1.895 -1.394 4.153 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.193 -1.898 4.003 1.00 0.00 C ATOM 0 H TRP A 44 0.676 2.279 7.328 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.239 2.569 7.561 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.331 0.412 7.769 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.214 0.553 9.276 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.978 0.319 9.094 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.455 -0.988 7.419 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.518 -0.330 5.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.136 -2.123 4.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.174 -1.539 3.362 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.455 -2.426 3.098 1.00 0.00 H new ATOM 701 N GLU A 45 -2.411 3.224 9.995 1.00 0.00 N ATOM 702 CA GLU A 45 -2.511 3.902 11.284 1.00 0.00 C ATOM 703 C GLU A 45 -1.700 3.205 12.376 1.00 0.00 C ATOM 704 O GLU A 45 -0.998 3.861 13.145 1.00 0.00 O ATOM 705 CB GLU A 45 -3.976 3.999 11.713 1.00 0.00 C ATOM 706 CG GLU A 45 -4.744 2.694 11.564 1.00 0.00 C ATOM 707 CD GLU A 45 -6.042 2.865 10.799 1.00 0.00 C ATOM 708 OE1 GLU A 45 -5.984 3.063 9.567 1.00 0.00 O ATOM 709 OE2 GLU A 45 -7.117 2.799 11.432 1.00 0.00 O ATOM 0 H GLU A 45 -3.307 2.937 9.602 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.093 4.900 11.154 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.020 4.320 12.754 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.469 4.770 11.121 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.117 1.965 11.051 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.960 2.289 12.553 1.00 0.00 H new ATOM 716 N ASP A 46 -1.815 1.883 12.463 1.00 0.00 N ATOM 717 CA ASP A 46 -1.105 1.129 13.494 1.00 0.00 C ATOM 718 C ASP A 46 0.151 0.443 12.960 1.00 0.00 C ATOM 719 O ASP A 46 1.084 0.174 13.717 1.00 0.00 O ATOM 720 CB ASP A 46 -2.034 0.085 14.115 1.00 0.00 C ATOM 721 CG ASP A 46 -1.421 -0.586 15.329 1.00 0.00 C ATOM 722 OD1 ASP A 46 -1.846 -0.269 16.460 1.00 0.00 O ATOM 723 OD2 ASP A 46 -0.516 -1.428 15.148 1.00 0.00 O ATOM 0 H ASP A 46 -2.387 1.315 11.839 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.789 1.847 14.251 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.972 0.562 14.401 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.276 -0.672 13.369 1.00 0.00 H new ATOM 728 N CYS A 47 0.174 0.144 11.666 1.00 0.00 N ATOM 729 CA CYS A 47 1.325 -0.530 11.071 1.00 0.00 C ATOM 730 C CYS A 47 2.527 0.399 10.947 1.00 0.00 C ATOM 731 O CYS A 47 2.402 1.546 10.516 1.00 0.00 O ATOM 732 CB CYS A 47 0.975 -1.096 9.695 1.00 0.00 C ATOM 733 SG CYS A 47 2.163 -2.313 9.086 1.00 0.00 S ATOM 0 H CYS A 47 -0.582 0.354 11.014 1.00 0.00 H new ATOM 0 HA CYS A 47 1.592 -1.347 11.741 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.012 -1.557 9.742 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.910 -0.276 8.980 1.00 0.00 H new ATOM 0 HG CYS A 47 1.534 -3.394 8.731 1.00 0.00 H new ATOM 738 N ASP A 48 3.694 -0.121 11.311 1.00 0.00 N ATOM 739 CA ASP A 48 4.937 0.636 11.227 1.00 0.00 C ATOM 740 C ASP A 48 5.858 0.016 10.179 1.00 0.00 C ATOM 741 O ASP A 48 7.080 0.150 10.246 1.00 0.00 O ATOM 742 CB ASP A 48 5.637 0.667 12.588 1.00 0.00 C ATOM 743 CG ASP A 48 5.103 1.765 13.487 1.00 0.00 C ATOM 744 OD1 ASP A 48 4.281 1.457 14.376 1.00 0.00 O ATOM 745 OD2 ASP A 48 5.507 2.932 13.304 1.00 0.00 O ATOM 0 H ASP A 48 3.805 -1.070 11.669 1.00 0.00 H new ATOM 0 HA ASP A 48 4.702 1.659 10.933 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.510 -0.297 13.081 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.707 0.811 12.440 1.00 0.00 H new ATOM 750 N PHE A 49 5.251 -0.668 9.212 1.00 0.00 N ATOM 751 CA PHE A 49 5.990 -1.323 8.139 1.00 0.00 C ATOM 752 C PHE A 49 6.728 -0.308 7.276 1.00 0.00 C ATOM 753 O PHE A 49 6.226 0.782 7.011 1.00 0.00 O ATOM 754 CB PHE A 49 5.053 -2.172 7.276 1.00 0.00 C ATOM 755 CG PHE A 49 5.673 -2.620 5.982 1.00 0.00 C ATOM 756 CD1 PHE A 49 6.431 -3.770 5.942 1.00 0.00 C ATOM 757 CD2 PHE A 49 5.498 -1.896 4.812 1.00 0.00 C ATOM 758 CE1 PHE A 49 7.007 -4.200 4.762 1.00 0.00 C ATOM 759 CE2 PHE A 49 6.071 -2.317 3.631 1.00 0.00 C ATOM 760 CZ PHE A 49 6.825 -3.469 3.604 1.00 0.00 C ATOM 0 H PHE A 49 4.239 -0.783 9.151 1.00 0.00 H new ATOM 0 HA PHE A 49 6.730 -1.978 8.599 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.743 -3.049 7.844 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.152 -1.598 7.059 1.00 0.00 H new ATOM 0 HD1 PHE A 49 6.577 -4.343 6.846 1.00 0.00 H new ATOM 0 HD2 PHE A 49 4.906 -0.993 4.826 1.00 0.00 H new ATOM 0 HE1 PHE A 49 7.597 -5.104 4.745 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.929 -1.743 2.727 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.273 -3.800 2.679 1.00 0.00 H new ATOM 770 N LEU A 50 7.926 -0.682 6.845 1.00 0.00 N ATOM 771 CA LEU A 50 8.746 0.186 6.009 1.00 0.00 C ATOM 772 C LEU A 50 9.420 -0.611 4.895 1.00 0.00 C ATOM 773 O LEU A 50 9.872 -1.736 5.108 1.00 0.00 O ATOM 774 CB LEU A 50 9.800 0.902 6.857 1.00 0.00 C ATOM 775 CG LEU A 50 10.823 1.724 6.064 1.00 0.00 C ATOM 776 CD1 LEU A 50 10.842 3.167 6.545 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.209 1.105 6.176 1.00 0.00 C ATOM 0 H LEU A 50 8.352 -1.583 7.061 1.00 0.00 H new ATOM 0 HA LEU A 50 8.095 0.931 5.553 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.292 1.563 7.559 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.334 0.159 7.449 1.00 0.00 H new ATOM 0 HG LEU A 50 10.527 1.717 5.015 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.575 3.733 5.969 1.00 0.00 H new ATOM 0 HD12 LEU A 50 9.855 3.609 6.410 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.110 3.195 7.601 1.00 0.00 H new ATOM 0 HD21 LEU A 50 12.921 1.702 5.607 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.512 1.079 7.223 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.187 0.090 5.779 1.00 0.00 H new ATOM 789 N GLY A 51 9.481 -0.019 3.707 1.00 0.00 N ATOM 790 CA GLY A 51 10.097 -0.683 2.573 1.00 0.00 C ATOM 791 C GLY A 51 11.028 0.230 1.800 1.00 0.00 C ATOM 792 O GLY A 51 11.053 1.440 2.027 1.00 0.00 O ATOM 0 H GLY A 51 9.114 0.912 3.509 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.654 -1.552 2.924 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.318 -1.052 1.905 1.00 0.00 H new ATOM 796 N ASP A 52 11.799 -0.349 0.885 1.00 0.00 N ATOM 797 CA ASP A 52 12.736 0.422 0.077 1.00 0.00 C ATOM 798 C ASP A 52 12.042 1.021 -1.144 1.00 0.00 C ATOM 799 O ASP A 52 12.407 2.101 -1.609 1.00 0.00 O ATOM 800 CB ASP A 52 13.906 -0.461 -0.365 1.00 0.00 C ATOM 801 CG ASP A 52 15.192 -0.124 0.365 1.00 0.00 C ATOM 802 OD1 ASP A 52 15.999 0.655 -0.183 1.00 0.00 O ATOM 803 OD2 ASP A 52 15.390 -0.639 1.486 1.00 0.00 O ATOM 0 H ASP A 52 11.793 -1.349 0.685 1.00 0.00 H new ATOM 0 HA ASP A 52 13.118 1.239 0.689 1.00 0.00 H new ATOM 0 HB2 ASP A 52 13.655 -1.507 -0.189 1.00 0.00 H new ATOM 0 HB3 ASP A 52 14.060 -0.346 -1.438 1.00 0.00 H new ATOM 808 N ASP A 53 11.042 0.313 -1.660 1.00 0.00 N ATOM 809 CA ASP A 53 10.301 0.777 -2.827 1.00 0.00 C ATOM 810 C ASP A 53 8.818 0.442 -2.702 1.00 0.00 C ATOM 811 O ASP A 53 8.408 -0.274 -1.788 1.00 0.00 O ATOM 812 CB ASP A 53 10.871 0.149 -4.101 1.00 0.00 C ATOM 813 CG ASP A 53 10.841 1.102 -5.279 1.00 0.00 C ATOM 814 OD1 ASP A 53 11.589 0.868 -6.251 1.00 0.00 O ATOM 815 OD2 ASP A 53 10.069 2.083 -5.230 1.00 0.00 O ATOM 0 H ASP A 53 10.727 -0.583 -1.289 1.00 0.00 H new ATOM 0 HA ASP A 53 10.406 1.860 -2.884 1.00 0.00 H new ATOM 0 HB2 ASP A 53 11.898 -0.167 -3.919 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.301 -0.747 -4.347 1.00 0.00 H new ATOM 820 N THR A 54 8.019 0.965 -3.627 1.00 0.00 N ATOM 821 CA THR A 54 6.580 0.722 -3.621 1.00 0.00 C ATOM 822 C THR A 54 6.279 -0.767 -3.742 1.00 0.00 C ATOM 823 O THR A 54 5.358 -1.278 -3.104 1.00 0.00 O ATOM 824 CB THR A 54 5.907 1.481 -4.766 1.00 0.00 C ATOM 825 OG1 THR A 54 6.522 1.172 -6.004 1.00 0.00 O ATOM 826 CG2 THR A 54 5.947 2.984 -4.595 1.00 0.00 C ATOM 0 H THR A 54 8.343 1.559 -4.390 1.00 0.00 H new ATOM 0 HA THR A 54 6.182 1.081 -2.672 1.00 0.00 H new ATOM 0 HB THR A 54 4.866 1.159 -4.752 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.076 1.666 -6.723 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.452 3.460 -5.442 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.434 3.259 -3.674 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.984 3.317 -4.546 1.00 0.00 H new ATOM 834 N ALA A 55 7.058 -1.459 -4.566 1.00 0.00 N ATOM 835 CA ALA A 55 6.869 -2.890 -4.772 1.00 0.00 C ATOM 836 C ALA A 55 7.041 -3.659 -3.467 1.00 0.00 C ATOM 837 O ALA A 55 6.339 -4.636 -3.210 1.00 0.00 O ATOM 838 CB ALA A 55 7.836 -3.406 -5.827 1.00 0.00 C ATOM 0 H ALA A 55 7.825 -1.053 -5.101 1.00 0.00 H new ATOM 0 HA ALA A 55 5.850 -3.050 -5.125 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.682 -4.476 -5.969 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.659 -2.886 -6.768 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.860 -3.227 -5.500 1.00 0.00 H new ATOM 844 N SER A 56 7.975 -3.213 -2.641 1.00 0.00 N ATOM 845 CA SER A 56 8.223 -3.860 -1.362 1.00 0.00 C ATOM 846 C SER A 56 6.996 -3.744 -0.467 1.00 0.00 C ATOM 847 O SER A 56 6.701 -4.643 0.320 1.00 0.00 O ATOM 848 CB SER A 56 9.438 -3.236 -0.672 1.00 0.00 C ATOM 849 OG SER A 56 10.632 -3.907 -1.036 1.00 0.00 O ATOM 0 H SER A 56 8.572 -2.408 -2.833 1.00 0.00 H new ATOM 0 HA SER A 56 8.430 -4.915 -1.543 1.00 0.00 H new ATOM 0 HB2 SER A 56 9.512 -2.183 -0.942 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.308 -3.279 0.409 1.00 0.00 H new ATOM 0 HG SER A 56 11.394 -3.488 -0.583 1.00 0.00 H new ATOM 855 N ILE A 57 6.278 -2.631 -0.598 1.00 0.00 N ATOM 856 CA ILE A 57 5.081 -2.404 0.194 1.00 0.00 C ATOM 857 C ILE A 57 3.945 -3.296 -0.277 1.00 0.00 C ATOM 858 O ILE A 57 3.279 -3.941 0.528 1.00 0.00 O ATOM 859 CB ILE A 57 4.622 -0.930 0.140 1.00 0.00 C ATOM 860 CG1 ILE A 57 5.724 -0.005 0.652 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.349 -0.733 0.949 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.432 1.459 0.414 1.00 0.00 C ATOM 0 H ILE A 57 6.507 -1.876 -1.245 1.00 0.00 H new ATOM 0 HA ILE A 57 5.337 -2.648 1.225 1.00 0.00 H new ATOM 0 HB ILE A 57 4.412 -0.678 -0.899 1.00 0.00 H new ATOM 0 HG12 ILE A 57 5.862 -0.172 1.720 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.663 -0.265 0.164 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.043 0.312 0.898 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.558 -1.363 0.542 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.532 -1.007 1.988 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.254 2.062 0.801 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.322 1.639 -0.655 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.509 1.734 0.925 1.00 0.00 H new ATOM 874 N VAL A 58 3.727 -3.332 -1.587 1.00 0.00 N ATOM 875 CA VAL A 58 2.657 -4.142 -2.151 1.00 0.00 C ATOM 876 C VAL A 58 2.790 -5.595 -1.715 1.00 0.00 C ATOM 877 O VAL A 58 1.793 -6.280 -1.486 1.00 0.00 O ATOM 878 CB VAL A 58 2.624 -4.047 -3.694 1.00 0.00 C ATOM 879 CG1 VAL A 58 2.640 -2.591 -4.138 1.00 0.00 C ATOM 880 CG2 VAL A 58 3.775 -4.814 -4.332 1.00 0.00 C ATOM 0 H VAL A 58 4.274 -2.813 -2.274 1.00 0.00 H new ATOM 0 HA VAL A 58 1.715 -3.747 -1.770 1.00 0.00 H new ATOM 0 HB VAL A 58 1.696 -4.508 -4.033 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.616 -2.542 -5.227 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.768 -2.077 -3.733 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.547 -2.109 -3.773 1.00 0.00 H new ATOM 0 HG21 VAL A 58 3.716 -4.723 -5.417 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.723 -4.403 -3.984 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.711 -5.866 -4.053 1.00 0.00 H new ATOM 890 N ASN A 59 4.028 -6.052 -1.577 1.00 0.00 N ATOM 891 CA ASN A 59 4.288 -7.413 -1.140 1.00 0.00 C ATOM 892 C ASN A 59 3.892 -7.569 0.325 1.00 0.00 C ATOM 893 O ASN A 59 3.261 -8.548 0.711 1.00 0.00 O ATOM 894 CB ASN A 59 5.767 -7.758 -1.333 1.00 0.00 C ATOM 895 CG ASN A 59 6.130 -9.116 -0.765 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.229 -9.196 0.556 1.00 0.00 O flip ATOM 897 ND2 ASN A 59 6.318 -10.081 -1.505 1.00 0.00 N flip ATOM 0 H ASN A 59 4.865 -5.499 -1.762 1.00 0.00 H new ATOM 0 HA ASN A 59 3.693 -8.100 -1.742 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.005 -7.738 -2.397 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.380 -6.993 -0.855 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.231 -9.973 -2.516 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.561 -10.989 -1.108 1.00 0.00 H new ATOM 904 N HIS A 60 4.270 -6.588 1.136 1.00 0.00 N ATOM 905 CA HIS A 60 3.951 -6.607 2.557 1.00 0.00 C ATOM 906 C HIS A 60 2.456 -6.391 2.787 1.00 0.00 C ATOM 907 O HIS A 60 1.841 -7.069 3.606 1.00 0.00 O ATOM 908 CB HIS A 60 4.760 -5.534 3.296 1.00 0.00 C ATOM 909 CG HIS A 60 4.096 -5.022 4.541 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.107 -5.706 5.739 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.349 -3.913 4.753 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.387 -5.043 6.627 1.00 0.00 C ATOM 913 NE2 HIS A 60 2.918 -3.954 6.050 1.00 0.00 N ATOM 0 H HIS A 60 4.798 -5.770 0.833 1.00 0.00 H new ATOM 0 HA HIS A 60 4.217 -7.588 2.951 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.735 -5.945 3.559 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.938 -4.697 2.620 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.594 -6.585 5.912 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.133 -3.139 4.031 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.213 -5.342 7.650 1.00 0.00 H new ATOM 921 N ILE A 61 1.886 -5.425 2.075 1.00 0.00 N ATOM 922 CA ILE A 61 0.472 -5.103 2.219 1.00 0.00 C ATOM 923 C ILE A 61 -0.417 -6.302 1.939 1.00 0.00 C ATOM 924 O ILE A 61 -1.365 -6.562 2.670 1.00 0.00 O ATOM 925 CB ILE A 61 0.052 -3.948 1.290 1.00 0.00 C ATOM 926 CG1 ILE A 61 0.973 -2.739 1.502 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.409 -3.586 1.529 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.351 -1.400 1.147 1.00 0.00 C ATOM 0 H ILE A 61 2.382 -4.852 1.393 1.00 0.00 H new ATOM 0 HA ILE A 61 0.341 -4.798 3.257 1.00 0.00 H new ATOM 0 HB ILE A 61 0.151 -4.267 0.252 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.284 -2.715 2.546 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.874 -2.876 0.904 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.694 -2.769 0.867 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -2.037 -4.454 1.326 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.542 -3.277 2.566 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.073 -0.604 1.328 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.066 -1.399 0.095 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.533 -1.235 1.763 1.00 0.00 H new ATOM 940 N ASN A 62 -0.123 -7.026 0.877 1.00 0.00 N ATOM 941 CA ASN A 62 -0.926 -8.186 0.527 1.00 0.00 C ATOM 942 C ASN A 62 -0.797 -9.284 1.588 1.00 0.00 C ATOM 943 O ASN A 62 -1.758 -9.996 1.877 1.00 0.00 O ATOM 944 CB ASN A 62 -0.526 -8.718 -0.858 1.00 0.00 C ATOM 945 CG ASN A 62 0.294 -9.988 -0.774 1.00 0.00 C ATOM 946 OD1 ASN A 62 -0.120 -11.047 -1.247 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.464 -9.879 -0.168 1.00 0.00 N ATOM 0 H ASN A 62 0.656 -6.837 0.247 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.971 -7.878 0.490 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.425 -8.907 -1.445 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.045 -7.954 -1.386 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.069 -10.695 -0.076 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.762 -8.979 0.207 1.00 0.00 H new ATOM 954 N ALA A 63 0.405 -9.426 2.147 1.00 0.00 N ATOM 955 CA ALA A 63 0.666 -10.451 3.153 1.00 0.00 C ATOM 956 C ALA A 63 0.197 -10.034 4.539 1.00 0.00 C ATOM 957 O ALA A 63 -0.398 -10.824 5.272 1.00 0.00 O ATOM 958 CB ALA A 63 2.150 -10.783 3.183 1.00 0.00 C ATOM 0 H ALA A 63 1.211 -8.844 1.919 1.00 0.00 H new ATOM 0 HA ALA A 63 0.096 -11.336 2.871 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.336 -11.549 3.936 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.460 -11.153 2.206 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.719 -9.886 3.429 1.00 0.00 H new ATOM 964 N GLN A 64 0.497 -8.795 4.898 1.00 0.00 N ATOM 965 CA GLN A 64 0.141 -8.265 6.205 1.00 0.00 C ATOM 966 C GLN A 64 -1.190 -7.522 6.182 1.00 0.00 C ATOM 967 O GLN A 64 -1.798 -7.300 7.229 1.00 0.00 O ATOM 968 CB GLN A 64 1.250 -7.343 6.700 1.00 0.00 C ATOM 969 CG GLN A 64 2.578 -8.056 6.897 1.00 0.00 C ATOM 970 CD GLN A 64 2.465 -9.255 7.818 1.00 0.00 C ATOM 971 OE1 GLN A 64 2.481 -9.116 9.042 1.00 0.00 O ATOM 972 NE2 GLN A 64 2.350 -10.442 7.233 1.00 0.00 N ATOM 0 H GLN A 64 0.990 -8.134 4.298 1.00 0.00 H new ATOM 0 HA GLN A 64 0.026 -9.108 6.887 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.384 -6.530 5.986 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.944 -6.891 7.644 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.959 -8.381 5.929 1.00 0.00 H new ATOM 0 HG3 GLN A 64 3.305 -7.355 7.307 1.00 0.00 H new ATOM 0 HE21 GLN A 64 2.341 -10.510 6.215 1.00 0.00 H new ATOM 0 HE22 GLN A 64 2.270 -11.285 7.801 1.00 0.00 H new ATOM 981 N HIS A 65 -1.643 -7.137 4.995 1.00 0.00 N ATOM 982 CA HIS A 65 -2.912 -6.416 4.875 1.00 0.00 C ATOM 983 C HIS A 65 -3.786 -7.034 3.786 1.00 0.00 C ATOM 984 O HIS A 65 -4.401 -8.088 4.051 1.00 0.00 O ATOM 985 CB HIS A 65 -2.677 -4.927 4.576 1.00 0.00 C ATOM 986 CG HIS A 65 -1.756 -4.239 5.542 1.00 0.00 C ATOM 987 ND1 HIS A 65 -0.464 -3.858 5.411 1.00 0.00 N flip ATOM 988 CD2 HIS A 65 -2.137 -3.852 6.811 1.00 0.00 C flip ATOM 989 CE1 HIS A 65 -0.090 -3.257 6.584 1.00 0.00 C flip ATOM 990 NE2 HIS A 65 -1.115 -3.264 7.416 1.00 0.00 N flip ATOM 991 OXT HIS A 65 -3.851 -6.458 2.679 1.00 0.00 O ATOM 0 H HIS A 65 -1.162 -7.307 4.112 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.429 -6.499 5.831 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.267 -4.831 3.571 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.638 -4.412 4.579 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.115 -4.005 7.243 1.00 0.00 H new ATOM 0 HE1 HIS A 65 0.886 -2.844 6.794 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -1.120 -2.882 8.362 1.00 0.00 H new