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 145:sc= 0.0167 USER MOD Set 1.2: A 47 CYS SG : rot 124:sc= -0.0792 USER MOD Set 1.3: A 60 HIS : no HE2:sc= -13.9! C(o=-15!,f=-17!) USER MOD Set 1.4: A 65 HIS :FLIP no HD1:sc= -1.37 F(o=-17!,f=-15) USER MOD Set 2.1: A 5 CYS SG : rot 139:sc= 0.139 USER MOD Set 2.2: A 10 CYS SG : rot -160:sc= 0.0294 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -0.765 K(o=-7.2,f=-8) USER MOD Set 2.4: A 28 HIS :FLIP no HD1:sc= -6.62! C(o=-8!,f=-7.2!) 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 USER MOD Single : A 21 GLN : amide:sc= -0.222 X(o=-0.22,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.334 F(o=-1.7,f=-0.33) USER MOD Single : A 54 THR OG1 : rot 130:sc= 0 USER MOD Single : A 56 SER OG : rot -161:sc= 0.208 USER MOD Single : A 59 ASN :FLIP amide:sc= -0.452 F(o=-1.3,f=-0.45) USER MOD Single : A 62 ASN : amide:sc= -3.27! X(o=-3.3!,f=-3.2) USER MOD Single : A 64 GLN : amide:sc= -0.129 X(o=-0.13,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 4 -9.821 -7.151 0.774 1.00 0.00 N ATOM 35 CA LYS A 4 -10.482 -6.098 1.545 1.00 0.00 C ATOM 36 C LYS A 4 -9.494 -5.056 2.064 1.00 0.00 C ATOM 37 O LYS A 4 -8.673 -5.356 2.930 1.00 0.00 O ATOM 38 CB LYS A 4 -11.250 -6.710 2.718 1.00 0.00 C ATOM 39 CG LYS A 4 -12.540 -5.976 3.048 1.00 0.00 C ATOM 40 CD LYS A 4 -13.367 -6.735 4.075 1.00 0.00 C ATOM 41 CE LYS A 4 -13.850 -5.820 5.188 1.00 0.00 C ATOM 42 NZ LYS A 4 -14.603 -6.566 6.233 1.00 0.00 N ATOM 0 HA LYS A 4 -11.174 -5.591 0.873 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.482 -7.750 2.487 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.608 -6.715 3.599 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.307 -4.982 3.430 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.125 -5.839 2.138 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -14.224 -7.196 3.584 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -12.770 -7.542 4.500 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.995 -5.320 5.644 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.487 -5.042 4.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -14.915 -5.906 6.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -15.433 -7.022 5.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.988 -7.292 6.653 1.00 0.00 H new ATOM 56 N CYS A 5 -9.580 -3.827 1.557 1.00 0.00 N ATOM 57 CA CYS A 5 -8.689 -2.765 2.017 1.00 0.00 C ATOM 58 C CYS A 5 -8.873 -2.561 3.518 1.00 0.00 C ATOM 59 O CYS A 5 -9.991 -2.356 3.991 1.00 0.00 O ATOM 60 CB CYS A 5 -8.975 -1.456 1.269 1.00 0.00 C ATOM 61 SG CYS A 5 -7.604 -0.272 1.288 1.00 0.00 S ATOM 0 H CYS A 5 -10.247 -3.545 0.839 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.659 -3.057 1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.224 -1.690 0.234 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.853 -0.984 1.709 1.00 0.00 H new ATOM 0 HG CYS A 5 -7.491 0.280 0.116 1.00 0.00 H new ATOM 66 N LYS A 6 -7.779 -2.641 4.269 1.00 0.00 N ATOM 67 CA LYS A 6 -7.841 -2.488 5.719 1.00 0.00 C ATOM 68 C LYS A 6 -7.546 -1.057 6.153 1.00 0.00 C ATOM 69 O LYS A 6 -7.138 -0.820 7.290 1.00 0.00 O ATOM 70 CB LYS A 6 -6.864 -3.451 6.397 1.00 0.00 C ATOM 71 CG LYS A 6 -7.307 -3.885 7.785 1.00 0.00 C ATOM 72 CD LYS A 6 -7.824 -5.316 7.785 1.00 0.00 C ATOM 73 CE LYS A 6 -6.787 -6.283 8.333 1.00 0.00 C ATOM 74 NZ LYS A 6 -5.681 -6.517 7.364 1.00 0.00 N ATOM 0 H LYS A 6 -6.843 -2.810 3.900 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.859 -2.726 6.028 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.743 -4.334 5.770 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.886 -2.974 6.469 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.470 -3.800 8.478 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.088 -3.215 8.144 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.732 -5.376 8.385 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.093 -5.607 6.770 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.378 -5.888 9.263 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.266 -7.232 8.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.995 -7.182 7.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.068 -6.917 6.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.207 -5.615 7.154 1.00 0.00 H new ATOM 88 N TRP A 7 -7.761 -0.103 5.255 1.00 0.00 N ATOM 89 CA TRP A 7 -7.522 1.298 5.574 1.00 0.00 C ATOM 90 C TRP A 7 -8.726 1.888 6.302 1.00 0.00 C ATOM 91 O TRP A 7 -9.868 1.711 5.878 1.00 0.00 O ATOM 92 CB TRP A 7 -7.225 2.094 4.304 1.00 0.00 C ATOM 93 CG TRP A 7 -5.804 1.974 3.848 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.105 0.820 3.637 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.905 3.047 3.548 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.827 1.110 3.225 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.680 2.471 3.163 1.00 0.00 C ATOM 98 CE3 TRP A 7 -5.017 4.440 3.567 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.577 3.240 2.801 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.921 5.202 3.208 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.716 4.601 2.829 1.00 0.00 C ATOM 0 H TRP A 7 -8.098 -0.272 4.307 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.654 1.360 6.230 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.885 1.752 3.507 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.455 3.145 4.480 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.500 -0.176 3.774 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.106 0.424 3.002 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.944 4.913 3.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.645 2.779 2.509 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.996 6.279 3.220 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.878 5.224 2.553 1.00 0.00 H new ATOM 112 N LYS A 8 -8.464 2.576 7.407 1.00 0.00 N ATOM 113 CA LYS A 8 -9.526 3.179 8.205 1.00 0.00 C ATOM 114 C LYS A 8 -10.250 4.279 7.435 1.00 0.00 C ATOM 115 O LYS A 8 -11.472 4.408 7.521 1.00 0.00 O ATOM 116 CB LYS A 8 -8.951 3.749 9.503 1.00 0.00 C ATOM 117 CG LYS A 8 -9.926 3.710 10.669 1.00 0.00 C ATOM 118 CD LYS A 8 -9.771 4.927 11.570 1.00 0.00 C ATOM 119 CE LYS A 8 -11.052 5.744 11.632 1.00 0.00 C ATOM 120 NZ LYS A 8 -10.781 7.207 11.575 1.00 0.00 N ATOM 0 H LYS A 8 -7.524 2.731 7.772 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.249 2.397 8.439 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.055 3.189 9.771 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.643 4.780 9.332 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.947 3.665 10.289 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.762 2.803 11.251 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.496 4.604 12.574 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.958 5.552 11.202 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.702 5.463 10.804 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.588 5.510 12.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.680 7.729 11.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.181 7.481 12.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.292 7.435 10.686 1.00 0.00 H new ATOM 134 N GLU A 9 -9.492 5.077 6.694 1.00 0.00 N ATOM 135 CA GLU A 9 -10.066 6.175 5.923 1.00 0.00 C ATOM 136 C GLU A 9 -10.527 5.721 4.538 1.00 0.00 C ATOM 137 O GLU A 9 -10.952 6.542 3.724 1.00 0.00 O ATOM 138 CB GLU A 9 -9.047 7.307 5.783 1.00 0.00 C ATOM 139 CG GLU A 9 -9.663 8.694 5.854 1.00 0.00 C ATOM 140 CD GLU A 9 -8.620 9.788 5.979 1.00 0.00 C ATOM 141 OE1 GLU A 9 -8.643 10.517 6.993 1.00 0.00 O ATOM 142 OE2 GLU A 9 -7.781 9.916 5.064 1.00 0.00 O ATOM 0 H GLU A 9 -8.480 4.986 6.610 1.00 0.00 H new ATOM 0 HA GLU A 9 -10.942 6.532 6.465 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.299 7.210 6.570 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.525 7.199 4.832 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.262 8.868 4.960 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.341 8.744 6.706 1.00 0.00 H new ATOM 149 N CYS A 10 -10.441 4.421 4.262 1.00 0.00 N ATOM 150 CA CYS A 10 -10.853 3.900 2.962 1.00 0.00 C ATOM 151 C CYS A 10 -12.141 3.081 3.064 1.00 0.00 C ATOM 152 O CYS A 10 -12.202 2.098 3.803 1.00 0.00 O ATOM 153 CB CYS A 10 -9.742 3.030 2.377 1.00 0.00 C ATOM 154 SG CYS A 10 -9.986 2.578 0.644 1.00 0.00 S ATOM 0 H CYS A 10 -10.094 3.717 4.913 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.044 4.751 2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.794 3.559 2.472 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.660 2.119 2.970 1.00 0.00 H new ATOM 0 HG CYS A 10 -9.261 1.537 0.361 1.00 0.00 H new ATOM 159 N PRO A 11 -13.192 3.474 2.319 1.00 0.00 N ATOM 160 CA PRO A 11 -14.475 2.791 2.315 1.00 0.00 C ATOM 161 C PRO A 11 -14.663 1.906 1.083 1.00 0.00 C ATOM 162 O PRO A 11 -15.790 1.559 0.727 1.00 0.00 O ATOM 163 CB PRO A 11 -15.429 3.976 2.253 1.00 0.00 C ATOM 164 CG PRO A 11 -14.723 4.978 1.386 1.00 0.00 C ATOM 165 CD PRO A 11 -13.243 4.639 1.424 1.00 0.00 C ATOM 0 HA PRO A 11 -14.609 2.119 3.163 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.391 3.690 1.827 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.627 4.379 3.246 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -15.101 4.937 0.364 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.895 5.991 1.750 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.858 4.403 0.432 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.649 5.469 1.807 1.00 0.00 H new ATOM 173 N GLU A 12 -13.561 1.561 0.420 1.00 0.00 N ATOM 174 CA GLU A 12 -13.623 0.739 -0.786 1.00 0.00 C ATOM 175 C GLU A 12 -13.013 -0.643 -0.563 1.00 0.00 C ATOM 176 O GLU A 12 -12.019 -0.792 0.147 1.00 0.00 O ATOM 177 CB GLU A 12 -12.905 1.444 -1.939 1.00 0.00 C ATOM 178 CG GLU A 12 -13.828 2.279 -2.811 1.00 0.00 C ATOM 179 CD GLU A 12 -13.095 2.959 -3.951 1.00 0.00 C ATOM 180 OE1 GLU A 12 -11.983 2.507 -4.296 1.00 0.00 O ATOM 181 OE2 GLU A 12 -13.634 3.943 -4.500 1.00 0.00 O ATOM 0 H GLU A 12 -12.619 1.837 0.696 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.675 0.602 -1.038 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -12.125 2.086 -1.531 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.411 0.696 -2.559 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -14.613 1.641 -3.218 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -14.317 3.035 -2.196 1.00 0.00 H new ATOM 188 N SER A 13 -13.619 -1.649 -1.188 1.00 0.00 N ATOM 189 CA SER A 13 -13.147 -3.025 -1.079 1.00 0.00 C ATOM 190 C SER A 13 -12.638 -3.527 -2.427 1.00 0.00 C ATOM 191 O SER A 13 -12.925 -2.936 -3.468 1.00 0.00 O ATOM 192 CB SER A 13 -14.269 -3.934 -0.572 1.00 0.00 C ATOM 193 OG SER A 13 -15.320 -4.023 -1.519 1.00 0.00 O ATOM 0 H SER A 13 -14.443 -1.535 -1.778 1.00 0.00 H new ATOM 0 HA SER A 13 -12.324 -3.048 -0.365 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.872 -4.929 -0.370 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.656 -3.548 0.371 1.00 0.00 H new ATOM 0 HG SER A 13 -16.024 -4.611 -1.173 1.00 0.00 H new ATOM 199 N ALA A 14 -11.880 -4.619 -2.403 1.00 0.00 N ATOM 200 CA ALA A 14 -11.330 -5.196 -3.626 1.00 0.00 C ATOM 201 C ALA A 14 -11.991 -6.534 -3.950 1.00 0.00 C ATOM 202 O ALA A 14 -12.522 -7.205 -3.065 1.00 0.00 O ATOM 203 CB ALA A 14 -9.823 -5.361 -3.497 1.00 0.00 C ATOM 0 H ALA A 14 -11.632 -5.122 -1.551 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.540 -4.513 -4.449 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.424 -5.792 -4.415 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.364 -4.388 -3.324 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.600 -6.022 -2.659 1.00 0.00 H new ATOM 209 N SER A 15 -11.960 -6.911 -5.225 1.00 0.00 N ATOM 210 CA SER A 15 -12.563 -8.164 -5.669 1.00 0.00 C ATOM 211 C SER A 15 -11.548 -9.306 -5.663 1.00 0.00 C ATOM 212 O SER A 15 -11.919 -10.474 -5.551 1.00 0.00 O ATOM 213 CB SER A 15 -13.152 -8.000 -7.071 1.00 0.00 C ATOM 214 OG SER A 15 -14.218 -8.909 -7.286 1.00 0.00 O ATOM 0 H SER A 15 -11.524 -6.367 -5.969 1.00 0.00 H new ATOM 0 HA SER A 15 -13.360 -8.415 -4.969 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.509 -6.978 -7.202 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.374 -8.164 -7.817 1.00 0.00 H new ATOM 0 HG SER A 15 -14.578 -8.783 -8.189 1.00 0.00 H new ATOM 220 N SER A 16 -10.269 -8.966 -5.791 1.00 0.00 N ATOM 221 CA SER A 16 -9.211 -9.972 -5.802 1.00 0.00 C ATOM 222 C SER A 16 -7.981 -9.482 -5.045 1.00 0.00 C ATOM 223 O SER A 16 -7.776 -8.277 -4.891 1.00 0.00 O ATOM 224 CB SER A 16 -8.830 -10.324 -7.241 1.00 0.00 C ATOM 225 OG SER A 16 -8.442 -11.682 -7.349 1.00 0.00 O ATOM 0 H SER A 16 -9.940 -8.005 -5.888 1.00 0.00 H new ATOM 0 HA SER A 16 -9.589 -10.864 -5.303 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.675 -10.131 -7.902 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.013 -9.682 -7.572 1.00 0.00 H new ATOM 0 HG SER A 16 -8.205 -11.882 -8.279 1.00 0.00 H new ATOM 231 N LEU A 17 -7.155 -10.422 -4.583 1.00 0.00 N ATOM 232 CA LEU A 17 -5.935 -10.081 -3.851 1.00 0.00 C ATOM 233 C LEU A 17 -5.131 -9.046 -4.628 1.00 0.00 C ATOM 234 O LEU A 17 -4.516 -8.150 -4.050 1.00 0.00 O ATOM 235 CB LEU A 17 -5.092 -11.340 -3.614 1.00 0.00 C ATOM 236 CG LEU A 17 -3.679 -11.097 -3.073 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.702 -10.941 -1.561 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.753 -12.234 -3.480 1.00 0.00 C ATOM 0 H LEU A 17 -7.308 -11.423 -4.703 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.210 -9.658 -2.885 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.624 -11.985 -2.915 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.013 -11.885 -4.554 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.300 -10.171 -3.505 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.689 -10.769 -1.197 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.332 -10.093 -1.292 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.101 -11.848 -1.108 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.753 -12.047 -3.088 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.131 -13.173 -3.076 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.711 -12.297 -4.567 1.00 0.00 H new ATOM 250 N PHE A 18 -5.162 -9.178 -5.945 1.00 0.00 N ATOM 251 CA PHE A 18 -4.461 -8.264 -6.832 1.00 0.00 C ATOM 252 C PHE A 18 -5.131 -6.894 -6.834 1.00 0.00 C ATOM 253 O PHE A 18 -4.468 -5.869 -6.996 1.00 0.00 O ATOM 254 CB PHE A 18 -4.424 -8.828 -8.253 1.00 0.00 C ATOM 255 CG PHE A 18 -3.439 -9.948 -8.429 1.00 0.00 C ATOM 256 CD1 PHE A 18 -3.630 -11.164 -7.792 1.00 0.00 C ATOM 257 CD2 PHE A 18 -2.321 -9.785 -9.232 1.00 0.00 C ATOM 258 CE1 PHE A 18 -2.726 -12.196 -7.953 1.00 0.00 C ATOM 259 CE2 PHE A 18 -1.413 -10.814 -9.397 1.00 0.00 C ATOM 260 CZ PHE A 18 -1.616 -12.021 -8.756 1.00 0.00 C ATOM 0 H PHE A 18 -5.672 -9.919 -6.427 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.440 -8.151 -6.467 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.419 -9.185 -8.519 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.177 -8.025 -8.947 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.496 -11.306 -7.162 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.157 -8.843 -9.735 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.887 -13.139 -7.451 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.546 -10.675 -10.026 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.908 -12.826 -8.883 1.00 0.00 H new ATOM 270 N ASP A 19 -6.454 -6.886 -6.688 1.00 0.00 N ATOM 271 CA ASP A 19 -7.217 -5.643 -6.712 1.00 0.00 C ATOM 272 C ASP A 19 -6.760 -4.664 -5.630 1.00 0.00 C ATOM 273 O ASP A 19 -6.590 -3.478 -5.913 1.00 0.00 O ATOM 274 CB ASP A 19 -8.709 -5.939 -6.549 1.00 0.00 C ATOM 275 CG ASP A 19 -9.570 -4.707 -6.752 1.00 0.00 C ATOM 276 OD1 ASP A 19 -10.573 -4.800 -7.489 1.00 0.00 O ATOM 277 OD2 ASP A 19 -9.240 -3.649 -6.175 1.00 0.00 O ATOM 0 H ASP A 19 -7.018 -7.725 -6.552 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.039 -5.171 -7.678 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.004 -6.707 -7.264 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.889 -6.345 -5.553 1.00 0.00 H new ATOM 282 N LEU A 20 -6.549 -5.136 -4.399 1.00 0.00 N ATOM 283 CA LEU A 20 -6.104 -4.239 -3.340 1.00 0.00 C ATOM 284 C LEU A 20 -4.679 -3.764 -3.594 1.00 0.00 C ATOM 285 O LEU A 20 -4.356 -2.604 -3.358 1.00 0.00 O ATOM 286 CB LEU A 20 -6.198 -4.904 -1.969 1.00 0.00 C ATOM 287 CG LEU A 20 -6.637 -3.968 -0.840 1.00 0.00 C ATOM 288 CD1 LEU A 20 -5.565 -2.922 -0.567 1.00 0.00 C ATOM 289 CD2 LEU A 20 -7.963 -3.303 -1.187 1.00 0.00 C ATOM 0 H LEU A 20 -6.676 -6.109 -4.119 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.768 -3.375 -3.345 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.901 -5.735 -2.029 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.226 -5.327 -1.716 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.776 -4.558 0.066 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.894 -2.265 0.238 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.639 -3.418 -0.276 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.393 -2.333 -1.468 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.262 -2.641 -0.374 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.851 -2.725 -2.104 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.727 -4.067 -1.331 1.00 0.00 H new ATOM 301 N GLN A 21 -3.827 -4.662 -4.078 1.00 0.00 N ATOM 302 CA GLN A 21 -2.439 -4.309 -4.359 1.00 0.00 C ATOM 303 C GLN A 21 -2.370 -3.150 -5.347 1.00 0.00 C ATOM 304 O GLN A 21 -1.655 -2.174 -5.124 1.00 0.00 O ATOM 305 CB GLN A 21 -1.684 -5.514 -4.924 1.00 0.00 C ATOM 306 CG GLN A 21 -0.210 -5.537 -4.559 1.00 0.00 C ATOM 307 CD GLN A 21 0.453 -6.858 -4.896 1.00 0.00 C ATOM 308 OE1 GLN A 21 1.133 -6.982 -5.914 1.00 0.00 O ATOM 309 NE2 GLN A 21 0.256 -7.854 -4.041 1.00 0.00 N ATOM 0 H GLN A 21 -4.070 -5.631 -4.283 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.971 -4.004 -3.423 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.153 -6.428 -4.561 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.780 -5.515 -6.010 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.303 -4.732 -5.085 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.100 -5.341 -3.492 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.315 -7.706 -3.209 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.676 -8.767 -4.216 1.00 0.00 H new ATOM 318 N ARG A 22 -3.126 -3.260 -6.433 1.00 0.00 N ATOM 319 CA ARG A 22 -3.159 -2.216 -7.449 1.00 0.00 C ATOM 320 C ARG A 22 -3.915 -0.994 -6.937 1.00 0.00 C ATOM 321 O ARG A 22 -3.570 0.143 -7.256 1.00 0.00 O ATOM 322 CB ARG A 22 -3.817 -2.738 -8.727 1.00 0.00 C ATOM 323 CG ARG A 22 -2.915 -3.643 -9.551 1.00 0.00 C ATOM 324 CD ARG A 22 -3.516 -3.935 -10.916 1.00 0.00 C ATOM 325 NE ARG A 22 -4.248 -5.200 -10.934 1.00 0.00 N ATOM 326 CZ ARG A 22 -5.140 -5.528 -11.865 1.00 0.00 C ATOM 327 NH1 ARG A 22 -5.415 -4.688 -12.856 1.00 0.00 N ATOM 328 NH2 ARG A 22 -5.759 -6.699 -11.807 1.00 0.00 N ATOM 0 H ARG A 22 -3.724 -4.062 -6.632 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.133 -1.924 -7.673 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.722 -3.285 -8.462 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.124 -1.890 -9.340 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.940 -3.171 -9.675 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.751 -4.579 -9.017 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.188 -3.124 -11.197 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.722 -3.965 -11.662 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.064 -5.871 -10.188 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.941 -3.786 -12.906 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.100 -4.945 -13.567 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.551 -7.349 -11.048 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.443 -6.950 -12.521 1.00 0.00 H new ATOM 342 N HIS A 23 -4.951 -1.242 -6.143 1.00 0.00 N ATOM 343 CA HIS A 23 -5.764 -0.168 -5.585 1.00 0.00 C ATOM 344 C HIS A 23 -4.975 0.631 -4.550 1.00 0.00 C ATOM 345 O HIS A 23 -4.969 1.858 -4.577 1.00 0.00 O ATOM 346 CB HIS A 23 -7.039 -0.756 -4.960 1.00 0.00 C ATOM 347 CG HIS A 23 -7.623 0.054 -3.840 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.747 0.842 -3.984 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.238 0.184 -2.549 1.00 0.00 C ATOM 350 CE1 HIS A 23 -9.026 1.421 -2.829 1.00 0.00 C ATOM 351 NE2 HIS A 23 -8.126 1.037 -1.942 1.00 0.00 N ATOM 0 H HIS A 23 -5.248 -2.179 -5.871 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.044 0.514 -6.388 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.792 -0.866 -5.741 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.816 -1.756 -4.588 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.279 0.959 -4.846 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.389 -0.295 -2.083 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.850 2.094 -2.642 1.00 0.00 H new ATOM 359 N LEU A 24 -4.314 -0.070 -3.640 1.00 0.00 N ATOM 360 CA LEU A 24 -3.532 0.581 -2.596 1.00 0.00 C ATOM 361 C LEU A 24 -2.294 1.262 -3.165 1.00 0.00 C ATOM 362 O LEU A 24 -1.946 2.373 -2.768 1.00 0.00 O ATOM 363 CB LEU A 24 -3.125 -0.434 -1.522 1.00 0.00 C ATOM 364 CG LEU A 24 -3.519 -0.059 -0.093 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.455 -1.277 0.818 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.623 1.054 0.434 1.00 0.00 C ATOM 0 H LEU A 24 -4.303 -1.089 -3.603 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.161 1.349 -2.145 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.574 -1.397 -1.765 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.044 -0.567 -1.561 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.546 0.305 -0.104 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.739 -0.989 1.830 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.141 -2.041 0.452 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.440 -1.673 0.825 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.918 1.308 1.452 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.586 0.719 0.430 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.723 1.933 -0.202 1.00 0.00 H new ATOM 378 N LEU A 25 -1.624 0.585 -4.081 1.00 0.00 N ATOM 379 CA LEU A 25 -0.414 1.119 -4.686 1.00 0.00 C ATOM 380 C LEU A 25 -0.706 2.355 -5.536 1.00 0.00 C ATOM 381 O LEU A 25 -0.004 3.358 -5.445 1.00 0.00 O ATOM 382 CB LEU A 25 0.216 0.030 -5.556 1.00 0.00 C ATOM 383 CG LEU A 25 1.680 0.225 -5.957 1.00 0.00 C ATOM 384 CD1 LEU A 25 2.006 -0.696 -7.117 1.00 0.00 C ATOM 385 CD2 LEU A 25 1.970 1.671 -6.335 1.00 0.00 C ATOM 0 H LEU A 25 -1.897 -0.336 -4.423 1.00 0.00 H new ATOM 0 HA LEU A 25 0.270 1.421 -3.893 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.133 -0.918 -5.025 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.376 -0.061 -6.467 1.00 0.00 H new ATOM 0 HG LEU A 25 2.308 -0.020 -5.101 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.048 -0.561 -7.407 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.844 -1.731 -6.816 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.361 -0.459 -7.963 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.019 1.771 -6.614 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.342 1.960 -7.177 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.757 2.319 -5.485 1.00 0.00 H new ATOM 397 N LYS A 26 -1.732 2.274 -6.370 1.00 0.00 N ATOM 398 CA LYS A 26 -2.093 3.388 -7.241 1.00 0.00 C ATOM 399 C LYS A 26 -2.896 4.471 -6.524 1.00 0.00 C ATOM 400 O LYS A 26 -2.705 5.663 -6.763 1.00 0.00 O ATOM 401 CB LYS A 26 -2.900 2.877 -8.430 1.00 0.00 C ATOM 402 CG LYS A 26 -2.285 1.666 -9.109 1.00 0.00 C ATOM 403 CD LYS A 26 -1.237 2.071 -10.134 1.00 0.00 C ATOM 404 CE LYS A 26 0.172 1.842 -9.611 1.00 0.00 C ATOM 405 NZ LYS A 26 1.135 1.565 -10.713 1.00 0.00 N ATOM 0 H LYS A 26 -2.329 1.452 -6.464 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.158 3.839 -7.573 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.905 2.623 -8.093 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.002 3.679 -9.161 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.830 1.019 -8.359 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.068 1.086 -9.598 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.383 1.500 -11.051 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.365 3.123 -10.390 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.500 2.720 -9.054 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.169 1.005 -8.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.084 1.415 -10.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.837 0.713 -11.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.158 2.374 -11.366 1.00 0.00 H new ATOM 419 N ASP A 27 -3.835 4.040 -5.694 1.00 0.00 N ATOM 420 CA ASP A 27 -4.727 4.966 -4.992 1.00 0.00 C ATOM 421 C ASP A 27 -4.144 5.550 -3.705 1.00 0.00 C ATOM 422 O ASP A 27 -4.290 6.745 -3.446 1.00 0.00 O ATOM 423 CB ASP A 27 -6.051 4.271 -4.680 1.00 0.00 C ATOM 424 CG ASP A 27 -7.174 5.255 -4.418 1.00 0.00 C ATOM 425 OD1 ASP A 27 -7.327 6.207 -5.212 1.00 0.00 O ATOM 426 OD2 ASP A 27 -7.902 5.073 -3.419 1.00 0.00 O ATOM 0 H ASP A 27 -4.003 3.055 -5.487 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.874 5.808 -5.669 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.325 3.626 -5.515 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.924 3.629 -3.809 1.00 0.00 H new ATOM 431 N HIS A 28 -3.533 4.713 -2.876 1.00 0.00 N ATOM 432 CA HIS A 28 -2.998 5.185 -1.599 1.00 0.00 C ATOM 433 C HIS A 28 -1.550 5.658 -1.701 1.00 0.00 C ATOM 434 O HIS A 28 -0.974 6.103 -0.709 1.00 0.00 O ATOM 435 CB HIS A 28 -3.122 4.093 -0.531 1.00 0.00 C ATOM 436 CG HIS A 28 -4.539 3.774 -0.156 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.318 2.710 -0.463 1.00 0.00 N flip ATOM 438 CD2 HIS A 28 -5.315 4.593 0.638 1.00 0.00 C flip ATOM 439 CE1 HIS A 28 -6.531 2.899 0.143 1.00 0.00 C flip ATOM 440 NE2 HIS A 28 -6.507 4.043 0.803 1.00 0.00 N flip ATOM 0 H HIS A 28 -3.395 3.719 -3.058 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.596 6.049 -1.310 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.639 3.186 -0.894 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.581 4.407 0.362 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.999 5.536 1.059 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.371 2.223 0.090 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -7.276 4.435 1.347 1.00 0.00 H new ATOM 624 N LEU A 40 10.098 4.465 1.208 1.00 0.00 N ATOM 625 CA LEU A 40 8.665 4.514 1.467 1.00 0.00 C ATOM 626 C LEU A 40 8.304 3.712 2.717 1.00 0.00 C ATOM 627 O LEU A 40 8.966 2.729 3.052 1.00 0.00 O ATOM 628 CB LEU A 40 7.892 3.995 0.255 1.00 0.00 C ATOM 629 CG LEU A 40 6.809 4.942 -0.273 1.00 0.00 C ATOM 630 CD1 LEU A 40 7.250 5.589 -1.577 1.00 0.00 C ATOM 631 CD2 LEU A 40 5.493 4.201 -0.463 1.00 0.00 C ATOM 0 HA LEU A 40 8.386 5.553 1.644 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.599 3.791 -0.549 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.427 3.045 0.519 1.00 0.00 H new ATOM 0 HG LEU A 40 6.656 5.729 0.466 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.467 6.257 -1.935 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.164 6.158 -1.410 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.435 4.816 -2.322 1.00 0.00 H new ATOM 0 HD21 LEU A 40 4.738 4.891 -0.838 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.632 3.391 -1.179 1.00 0.00 H new ATOM 0 HD23 LEU A 40 5.166 3.790 0.492 1.00 0.00 H new ATOM 643 N ALA A 41 7.259 4.153 3.410 1.00 0.00 N ATOM 644 CA ALA A 41 6.807 3.501 4.635 1.00 0.00 C ATOM 645 C ALA A 41 5.320 3.162 4.576 1.00 0.00 C ATOM 646 O ALA A 41 4.552 3.830 3.884 1.00 0.00 O ATOM 647 CB ALA A 41 7.101 4.382 5.840 1.00 0.00 C ATOM 0 H ALA A 41 6.705 4.966 3.141 1.00 0.00 H new ATOM 0 HA ALA A 41 7.356 2.565 4.735 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.759 3.884 6.747 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.174 4.561 5.907 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.581 5.334 5.731 1.00 0.00 H new ATOM 653 N CYS A 42 4.915 2.126 5.311 1.00 0.00 N ATOM 654 CA CYS A 42 3.514 1.717 5.337 1.00 0.00 C ATOM 655 C CYS A 42 2.665 2.869 5.854 1.00 0.00 C ATOM 656 O CYS A 42 3.092 3.625 6.727 1.00 0.00 O ATOM 657 CB CYS A 42 3.319 0.490 6.232 1.00 0.00 C ATOM 658 SG CYS A 42 1.991 -0.623 5.697 1.00 0.00 S ATOM 0 H CYS A 42 5.533 1.560 5.892 1.00 0.00 H new ATOM 0 HA CYS A 42 3.208 1.453 4.325 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.253 -0.070 6.269 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.108 0.826 7.247 1.00 0.00 H new ATOM 0 HG CYS A 42 2.327 -1.853 5.951 1.00 0.00 H new ATOM 663 N ASN A 43 1.483 3.024 5.281 1.00 0.00 N ATOM 664 CA ASN A 43 0.598 4.116 5.654 1.00 0.00 C ATOM 665 C ASN A 43 -0.600 3.637 6.464 1.00 0.00 C ATOM 666 O ASN A 43 -1.697 4.184 6.348 1.00 0.00 O ATOM 667 CB ASN A 43 0.139 4.839 4.389 1.00 0.00 C ATOM 668 CG ASN A 43 1.312 5.230 3.508 1.00 0.00 C ATOM 669 OD1 ASN A 43 1.959 4.237 2.897 1.00 0.00 O flip ATOM 670 ND2 ASN A 43 1.636 6.410 3.376 1.00 0.00 N flip ATOM 0 H ASN A 43 1.114 2.408 4.556 1.00 0.00 H new ATOM 0 HA ASN A 43 1.152 4.802 6.295 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.539 4.196 3.828 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.423 5.732 4.664 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.114 7.140 3.861 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.426 6.658 2.781 1.00 0.00 H new ATOM 677 N TRP A 44 -0.384 2.626 7.299 1.00 0.00 N ATOM 678 CA TRP A 44 -1.451 2.100 8.139 1.00 0.00 C ATOM 679 C TRP A 44 -1.418 2.757 9.517 1.00 0.00 C ATOM 680 O TRP A 44 -0.357 3.138 10.011 1.00 0.00 O ATOM 681 CB TRP A 44 -1.350 0.580 8.260 1.00 0.00 C ATOM 682 CG TRP A 44 -2.503 -0.132 7.619 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.736 -0.351 8.161 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.532 -0.709 6.309 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.528 -1.035 7.271 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.811 -1.266 6.126 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.600 -0.810 5.274 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -4.180 -1.914 4.949 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -1.966 -1.453 4.108 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.247 -1.997 3.953 1.00 0.00 C ATOM 0 H TRP A 44 0.515 2.158 7.411 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.405 2.336 7.668 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.421 0.244 7.800 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.301 0.307 9.314 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -4.044 -0.033 9.146 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.492 -1.324 7.435 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.610 -0.392 5.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.167 -2.335 4.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.252 -1.538 3.302 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.503 -2.492 3.028 1.00 0.00 H new ATOM 701 N GLU A 45 -2.591 2.905 10.118 1.00 0.00 N ATOM 702 CA GLU A 45 -2.715 3.539 11.427 1.00 0.00 C ATOM 703 C GLU A 45 -1.879 2.841 12.500 1.00 0.00 C ATOM 704 O GLU A 45 -1.197 3.500 13.285 1.00 0.00 O ATOM 705 CB GLU A 45 -4.183 3.564 11.856 1.00 0.00 C ATOM 706 CG GLU A 45 -4.829 2.189 11.890 1.00 0.00 C ATOM 707 CD GLU A 45 -6.332 2.255 12.074 1.00 0.00 C ATOM 708 OE1 GLU A 45 -6.782 2.841 13.080 1.00 0.00 O ATOM 709 OE2 GLU A 45 -7.060 1.721 11.210 1.00 0.00 O ATOM 0 H GLU A 45 -3.476 2.593 9.718 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.334 4.555 11.328 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.256 4.016 12.845 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.742 4.202 11.172 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.603 1.663 10.963 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.393 1.607 12.702 1.00 0.00 H new ATOM 716 N ASP A 46 -1.956 1.516 12.556 1.00 0.00 N ATOM 717 CA ASP A 46 -1.223 0.758 13.569 1.00 0.00 C ATOM 718 C ASP A 46 0.055 0.122 13.022 1.00 0.00 C ATOM 719 O ASP A 46 0.949 -0.234 13.789 1.00 0.00 O ATOM 720 CB ASP A 46 -2.122 -0.328 14.161 1.00 0.00 C ATOM 721 CG ASP A 46 -2.816 -1.151 13.093 1.00 0.00 C ATOM 722 OD1 ASP A 46 -3.925 -0.762 12.672 1.00 0.00 O ATOM 723 OD2 ASP A 46 -2.249 -2.183 12.678 1.00 0.00 O ATOM 0 H ASP A 46 -2.513 0.947 11.919 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.928 1.467 14.343 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.525 -0.986 14.792 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.871 0.135 14.803 1.00 0.00 H new ATOM 728 N CYS A 47 0.140 -0.039 11.706 1.00 0.00 N ATOM 729 CA CYS A 47 1.317 -0.655 11.101 1.00 0.00 C ATOM 730 C CYS A 47 2.489 0.315 11.015 1.00 0.00 C ATOM 731 O CYS A 47 2.325 1.483 10.662 1.00 0.00 O ATOM 732 CB CYS A 47 0.995 -1.193 9.707 1.00 0.00 C ATOM 733 SG CYS A 47 2.202 -2.388 9.095 1.00 0.00 S ATOM 0 H CYS A 47 -0.582 0.244 11.044 1.00 0.00 H new ATOM 0 HA CYS A 47 1.607 -1.482 11.749 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.011 -1.661 9.726 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.937 -0.358 9.009 1.00 0.00 H new ATOM 0 HG CYS A 47 1.597 -3.496 8.785 1.00 0.00 H new ATOM 738 N ASP A 48 3.679 -0.194 11.321 1.00 0.00 N ATOM 739 CA ASP A 48 4.900 0.601 11.264 1.00 0.00 C ATOM 740 C ASP A 48 5.859 0.017 10.227 1.00 0.00 C ATOM 741 O ASP A 48 7.068 0.238 10.285 1.00 0.00 O ATOM 742 CB ASP A 48 5.575 0.645 12.636 1.00 0.00 C ATOM 743 CG ASP A 48 4.607 1.009 13.745 1.00 0.00 C ATOM 744 OD1 ASP A 48 4.437 2.218 14.012 1.00 0.00 O ATOM 745 OD2 ASP A 48 4.019 0.086 14.347 1.00 0.00 O ATOM 0 H ASP A 48 3.823 -1.161 11.613 1.00 0.00 H new ATOM 0 HA ASP A 48 4.638 1.618 10.972 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.020 -0.327 12.850 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.388 1.370 12.615 1.00 0.00 H new ATOM 750 N PHE A 49 5.299 -0.733 9.281 1.00 0.00 N ATOM 751 CA PHE A 49 6.076 -1.362 8.221 1.00 0.00 C ATOM 752 C PHE A 49 6.736 -0.315 7.331 1.00 0.00 C ATOM 753 O PHE A 49 6.154 0.730 7.046 1.00 0.00 O ATOM 754 CB PHE A 49 5.192 -2.289 7.384 1.00 0.00 C ATOM 755 CG PHE A 49 5.827 -2.717 6.091 1.00 0.00 C ATOM 756 CD1 PHE A 49 5.689 -1.944 4.950 1.00 0.00 C ATOM 757 CD2 PHE A 49 6.563 -3.888 6.017 1.00 0.00 C ATOM 758 CE1 PHE A 49 6.269 -2.331 3.761 1.00 0.00 C ATOM 759 CE2 PHE A 49 7.148 -4.280 4.828 1.00 0.00 C ATOM 760 CZ PHE A 49 6.999 -3.498 3.698 1.00 0.00 C ATOM 0 H PHE A 49 4.298 -0.920 9.229 1.00 0.00 H new ATOM 0 HA PHE A 49 6.862 -1.956 8.688 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.950 -3.175 7.971 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.251 -1.783 7.167 1.00 0.00 H new ATOM 0 HD1 PHE A 49 5.120 -1.027 4.992 1.00 0.00 H new ATOM 0 HD2 PHE A 49 6.681 -4.501 6.898 1.00 0.00 H new ATOM 0 HE1 PHE A 49 6.151 -1.719 2.879 1.00 0.00 H new ATOM 0 HE2 PHE A 49 7.720 -5.195 4.782 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.454 -3.801 2.767 1.00 0.00 H new ATOM 770 N LEU A 50 7.956 -0.607 6.900 1.00 0.00 N ATOM 771 CA LEU A 50 8.705 0.304 6.042 1.00 0.00 C ATOM 772 C LEU A 50 9.449 -0.462 4.953 1.00 0.00 C ATOM 773 O LEU A 50 9.953 -1.561 5.186 1.00 0.00 O ATOM 774 CB LEU A 50 9.694 1.125 6.873 1.00 0.00 C ATOM 775 CG LEU A 50 10.600 2.061 6.067 1.00 0.00 C ATOM 776 CD1 LEU A 50 10.002 3.458 6.003 1.00 0.00 C ATOM 777 CD2 LEU A 50 11.996 2.104 6.671 1.00 0.00 C ATOM 0 H LEU A 50 8.450 -1.469 7.131 1.00 0.00 H new ATOM 0 HA LEU A 50 7.995 0.980 5.565 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.133 1.720 7.594 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.321 0.440 7.444 1.00 0.00 H new ATOM 0 HG LEU A 50 10.677 1.674 5.051 1.00 0.00 H new ATOM 0 HD11 LEU A 50 10.659 4.109 5.427 1.00 0.00 H new ATOM 0 HD12 LEU A 50 9.024 3.414 5.524 1.00 0.00 H new ATOM 0 HD13 LEU A 50 9.894 3.854 7.013 1.00 0.00 H new ATOM 0 HD21 LEU A 50 12.625 2.774 6.085 1.00 0.00 H new ATOM 0 HD22 LEU A 50 11.937 2.466 7.697 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.427 1.103 6.664 1.00 0.00 H new ATOM 789 N GLY A 51 9.513 0.126 3.763 1.00 0.00 N ATOM 790 CA GLY A 51 10.198 -0.513 2.655 1.00 0.00 C ATOM 791 C GLY A 51 11.057 0.457 1.866 1.00 0.00 C ATOM 792 O GLY A 51 10.970 1.670 2.056 1.00 0.00 O ATOM 0 H GLY A 51 9.102 1.034 3.546 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.823 -1.320 3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.463 -0.966 1.990 1.00 0.00 H new ATOM 796 N ASP A 52 11.891 -0.078 0.980 1.00 0.00 N ATOM 797 CA ASP A 52 12.770 0.749 0.162 1.00 0.00 C ATOM 798 C ASP A 52 12.025 1.308 -1.047 1.00 0.00 C ATOM 799 O ASP A 52 12.316 2.409 -1.513 1.00 0.00 O ATOM 800 CB ASP A 52 13.981 -0.062 -0.302 1.00 0.00 C ATOM 801 CG ASP A 52 13.584 -1.365 -0.968 1.00 0.00 C ATOM 802 OD1 ASP A 52 13.446 -2.379 -0.252 1.00 0.00 O ATOM 803 OD2 ASP A 52 13.410 -1.371 -2.204 1.00 0.00 O ATOM 0 H ASP A 52 11.976 -1.080 0.810 1.00 0.00 H new ATOM 0 HA ASP A 52 13.112 1.585 0.773 1.00 0.00 H new ATOM 0 HB2 ASP A 52 14.569 0.535 -0.999 1.00 0.00 H new ATOM 0 HB3 ASP A 52 14.622 -0.275 0.554 1.00 0.00 H new ATOM 808 N ASP A 53 11.062 0.541 -1.548 1.00 0.00 N ATOM 809 CA ASP A 53 10.275 0.959 -2.703 1.00 0.00 C ATOM 810 C ASP A 53 8.805 0.597 -2.516 1.00 0.00 C ATOM 811 O ASP A 53 8.456 -0.180 -1.627 1.00 0.00 O ATOM 812 CB ASP A 53 10.815 0.308 -3.978 1.00 0.00 C ATOM 813 CG ASP A 53 10.565 1.154 -5.211 1.00 0.00 C ATOM 814 OD1 ASP A 53 9.598 0.862 -5.945 1.00 0.00 O ATOM 815 OD2 ASP A 53 11.336 2.109 -5.442 1.00 0.00 O ATOM 0 H ASP A 53 10.808 -0.373 -1.173 1.00 0.00 H new ATOM 0 HA ASP A 53 10.356 2.042 -2.795 1.00 0.00 H new ATOM 0 HB2 ASP A 53 11.886 0.137 -3.869 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.348 -0.668 -4.110 1.00 0.00 H new ATOM 820 N THR A 54 7.948 1.163 -3.359 1.00 0.00 N ATOM 821 CA THR A 54 6.516 0.896 -3.283 1.00 0.00 C ATOM 822 C THR A 54 6.228 -0.588 -3.482 1.00 0.00 C ATOM 823 O THR A 54 5.298 -1.134 -2.890 1.00 0.00 O ATOM 824 CB THR A 54 5.762 1.718 -4.329 1.00 0.00 C ATOM 825 OG1 THR A 54 4.401 1.331 -4.385 1.00 0.00 O ATOM 826 CG2 THR A 54 6.334 1.583 -5.724 1.00 0.00 C ATOM 0 H THR A 54 8.219 1.808 -4.101 1.00 0.00 H new ATOM 0 HA THR A 54 6.173 1.186 -2.290 1.00 0.00 H new ATOM 0 HB THR A 54 5.866 2.755 -4.010 1.00 0.00 H new ATOM 0 HG1 THR A 54 3.832 2.127 -4.329 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.752 2.192 -6.416 1.00 0.00 H new ATOM 0 HG22 THR A 54 7.370 1.921 -5.727 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.292 0.539 -6.035 1.00 0.00 H new ATOM 834 N ALA A 55 7.033 -1.235 -4.319 1.00 0.00 N ATOM 835 CA ALA A 55 6.862 -2.656 -4.592 1.00 0.00 C ATOM 836 C ALA A 55 7.099 -3.484 -3.336 1.00 0.00 C ATOM 837 O ALA A 55 6.421 -4.483 -3.098 1.00 0.00 O ATOM 838 CB ALA A 55 7.795 -3.099 -5.709 1.00 0.00 C ATOM 0 H ALA A 55 7.808 -0.798 -4.818 1.00 0.00 H new ATOM 0 HA ALA A 55 5.834 -2.819 -4.914 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.654 -4.163 -5.900 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.572 -2.535 -6.615 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.828 -2.917 -5.414 1.00 0.00 H new ATOM 844 N SER A 56 8.057 -3.061 -2.526 1.00 0.00 N ATOM 845 CA SER A 56 8.361 -3.765 -1.289 1.00 0.00 C ATOM 846 C SER A 56 7.163 -3.705 -0.352 1.00 0.00 C ATOM 847 O SER A 56 6.900 -4.646 0.397 1.00 0.00 O ATOM 848 CB SER A 56 9.590 -3.154 -0.613 1.00 0.00 C ATOM 849 OG SER A 56 10.711 -3.173 -1.478 1.00 0.00 O ATOM 0 H SER A 56 8.635 -2.239 -2.701 1.00 0.00 H new ATOM 0 HA SER A 56 8.579 -4.807 -1.523 1.00 0.00 H new ATOM 0 HB2 SER A 56 9.373 -2.128 -0.317 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.820 -3.707 0.298 1.00 0.00 H new ATOM 0 HG SER A 56 11.531 -3.061 -0.953 1.00 0.00 H new ATOM 855 N ILE A 57 6.432 -2.594 -0.408 1.00 0.00 N ATOM 856 CA ILE A 57 5.256 -2.418 0.427 1.00 0.00 C ATOM 857 C ILE A 57 4.114 -3.292 -0.058 1.00 0.00 C ATOM 858 O ILE A 57 3.475 -3.980 0.732 1.00 0.00 O ATOM 859 CB ILE A 57 4.782 -0.948 0.459 1.00 0.00 C ATOM 860 CG1 ILE A 57 5.908 -0.032 0.928 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.567 -0.795 1.362 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.696 1.413 0.547 1.00 0.00 C ATOM 0 H ILE A 57 6.636 -1.806 -1.023 1.00 0.00 H new ATOM 0 HA ILE A 57 5.545 -2.712 1.436 1.00 0.00 H new ATOM 0 HB ILE A 57 4.499 -0.660 -0.553 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.000 -0.106 2.012 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.850 -0.379 0.504 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.249 0.248 1.371 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.755 -1.419 0.988 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.825 -1.104 2.375 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.532 2.011 0.910 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.633 1.498 -0.538 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.770 1.775 0.994 1.00 0.00 H new ATOM 874 N VAL A 58 3.859 -3.259 -1.363 1.00 0.00 N ATOM 875 CA VAL A 58 2.779 -4.043 -1.942 1.00 0.00 C ATOM 876 C VAL A 58 2.935 -5.515 -1.587 1.00 0.00 C ATOM 877 O VAL A 58 1.951 -6.218 -1.358 1.00 0.00 O ATOM 878 CB VAL A 58 2.697 -3.862 -3.477 1.00 0.00 C ATOM 879 CG1 VAL A 58 2.826 -2.391 -3.848 1.00 0.00 C ATOM 880 CG2 VAL A 58 3.747 -4.692 -4.208 1.00 0.00 C ATOM 0 H VAL A 58 4.384 -2.700 -2.035 1.00 0.00 H new ATOM 0 HA VAL A 58 1.845 -3.676 -1.517 1.00 0.00 H new ATOM 0 HB VAL A 58 1.719 -4.223 -3.795 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.766 -2.282 -4.931 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.019 -1.826 -3.381 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.785 -2.010 -3.498 1.00 0.00 H new ATOM 0 HG21 VAL A 58 3.652 -4.534 -5.282 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.742 -4.388 -3.883 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.598 -5.748 -3.982 1.00 0.00 H new ATOM 890 N ASN A 59 4.180 -5.965 -1.508 1.00 0.00 N ATOM 891 CA ASN A 59 4.460 -7.341 -1.141 1.00 0.00 C ATOM 892 C ASN A 59 4.094 -7.549 0.323 1.00 0.00 C ATOM 893 O ASN A 59 3.518 -8.566 0.697 1.00 0.00 O ATOM 894 CB ASN A 59 5.938 -7.665 -1.376 1.00 0.00 C ATOM 895 CG ASN A 59 6.319 -9.045 -0.877 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.444 -9.185 0.438 1.00 0.00 O flip ATOM 897 ND2 ASN A 59 6.500 -9.975 -1.664 1.00 0.00 N flip ATOM 0 H ASN A 59 5.007 -5.398 -1.693 1.00 0.00 H new ATOM 0 HA ASN A 59 3.865 -8.012 -1.761 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.156 -7.595 -2.442 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.554 -6.919 -0.875 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.393 -9.823 -2.667 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.757 -10.898 -1.313 1.00 0.00 H new ATOM 904 N HIS A 60 4.429 -6.562 1.145 1.00 0.00 N ATOM 905 CA HIS A 60 4.126 -6.616 2.568 1.00 0.00 C ATOM 906 C HIS A 60 2.624 -6.470 2.812 1.00 0.00 C ATOM 907 O HIS A 60 2.049 -7.180 3.634 1.00 0.00 O ATOM 908 CB HIS A 60 4.898 -5.522 3.317 1.00 0.00 C ATOM 909 CG HIS A 60 4.204 -5.030 4.554 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.159 -5.752 5.728 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.457 -3.921 4.769 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.406 -5.112 6.605 1.00 0.00 C ATOM 913 NE2 HIS A 60 2.969 -4.002 6.045 1.00 0.00 N ATOM 0 H HIS A 60 4.911 -5.713 0.849 1.00 0.00 H new ATOM 0 HA HIS A 60 4.438 -7.589 2.947 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.880 -5.906 3.591 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.062 -4.680 2.644 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.632 -6.640 5.893 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.279 -3.122 4.065 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.186 -5.442 7.609 1.00 0.00 H new ATOM 921 N ILE A 61 2.003 -5.527 2.109 1.00 0.00 N ATOM 922 CA ILE A 61 0.576 -5.271 2.268 1.00 0.00 C ATOM 923 C ILE A 61 -0.262 -6.506 1.992 1.00 0.00 C ATOM 924 O ILE A 61 -1.197 -6.804 2.725 1.00 0.00 O ATOM 925 CB ILE A 61 0.084 -4.136 1.351 1.00 0.00 C ATOM 926 CG1 ILE A 61 1.038 -2.936 1.427 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.339 -3.746 1.732 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.386 -1.593 1.152 1.00 0.00 C ATOM 0 H ILE A 61 2.465 -4.928 1.425 1.00 0.00 H new ATOM 0 HA ILE A 61 0.451 -4.975 3.309 1.00 0.00 H new ATOM 0 HB ILE A 61 0.076 -4.483 0.318 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.490 -2.910 2.419 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.847 -3.086 0.712 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.683 -2.943 1.081 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.995 -4.609 1.621 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.358 -3.407 2.768 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.134 -0.803 1.227 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.041 -1.594 0.149 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.404 -1.416 1.882 1.00 0.00 H new ATOM 940 N ASN A 62 0.058 -7.217 0.929 1.00 0.00 N ATOM 941 CA ASN A 62 -0.701 -8.409 0.582 1.00 0.00 C ATOM 942 C ASN A 62 -0.529 -9.501 1.644 1.00 0.00 C ATOM 943 O ASN A 62 -1.466 -10.243 1.940 1.00 0.00 O ATOM 944 CB ASN A 62 -0.284 -8.927 -0.804 1.00 0.00 C ATOM 945 CG ASN A 62 0.601 -10.151 -0.722 1.00 0.00 C ATOM 946 OD1 ASN A 62 0.240 -11.233 -1.187 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.768 -9.978 -0.125 1.00 0.00 N ATOM 0 H ASN A 62 0.827 -6.997 0.296 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.757 -8.141 0.547 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.176 -9.166 -1.383 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.242 -8.137 -1.340 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.415 -10.761 -0.034 1.00 0.00 H new ATOM 0 HD22 ASN A 62 2.021 -9.061 0.244 1.00 0.00 H new ATOM 954 N ALA A 63 0.680 -9.607 2.195 1.00 0.00 N ATOM 955 CA ALA A 63 0.979 -10.621 3.201 1.00 0.00 C ATOM 956 C ALA A 63 0.501 -10.216 4.588 1.00 0.00 C ATOM 957 O ALA A 63 -0.061 -11.024 5.327 1.00 0.00 O ATOM 958 CB ALA A 63 2.474 -10.903 3.225 1.00 0.00 C ATOM 0 H ALA A 63 1.467 -9.002 1.960 1.00 0.00 H new ATOM 0 HA ALA A 63 0.438 -11.526 2.924 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.689 -11.661 3.978 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.792 -11.263 2.247 1.00 0.00 H new ATOM 0 HB3 ALA A 63 3.013 -9.987 3.467 1.00 0.00 H new ATOM 964 N GLN A 64 0.758 -8.965 4.942 1.00 0.00 N ATOM 965 CA GLN A 64 0.390 -8.445 6.250 1.00 0.00 C ATOM 966 C GLN A 64 -0.969 -7.754 6.234 1.00 0.00 C ATOM 967 O GLN A 64 -1.585 -7.565 7.283 1.00 0.00 O ATOM 968 CB GLN A 64 1.465 -7.478 6.734 1.00 0.00 C ATOM 969 CG GLN A 64 2.817 -8.141 6.944 1.00 0.00 C ATOM 970 CD GLN A 64 2.745 -9.323 7.890 1.00 0.00 C ATOM 971 OE1 GLN A 64 2.607 -9.157 9.102 1.00 0.00 O ATOM 972 NE2 GLN A 64 2.838 -10.528 7.339 1.00 0.00 N ATOM 0 H GLN A 64 1.223 -8.288 4.337 1.00 0.00 H new ATOM 0 HA GLN A 64 0.313 -9.289 6.935 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.572 -6.671 6.009 1.00 0.00 H new ATOM 0 HB3 GLN A 64 1.141 -7.024 7.670 1.00 0.00 H new ATOM 0 HG2 GLN A 64 3.208 -8.473 5.982 1.00 0.00 H new ATOM 0 HG3 GLN A 64 3.520 -7.407 7.338 1.00 0.00 H new ATOM 0 HE21 GLN A 64 2.952 -10.620 6.330 1.00 0.00 H new ATOM 0 HE22 GLN A 64 2.796 -11.362 7.925 1.00 0.00 H new ATOM 981 N HIS A 65 -1.438 -7.375 5.051 1.00 0.00 N ATOM 982 CA HIS A 65 -2.734 -6.704 4.939 1.00 0.00 C ATOM 983 C HIS A 65 -3.593 -7.359 3.860 1.00 0.00 C ATOM 984 O HIS A 65 -4.170 -8.432 4.136 1.00 0.00 O ATOM 985 CB HIS A 65 -2.558 -5.208 4.631 1.00 0.00 C ATOM 986 CG HIS A 65 -1.662 -4.477 5.590 1.00 0.00 C ATOM 987 ND1 HIS A 65 -0.390 -4.037 5.449 1.00 0.00 N flip ATOM 988 CD2 HIS A 65 -2.049 -4.111 6.864 1.00 0.00 C flip ATOM 989 CE1 HIS A 65 -0.034 -3.421 6.620 1.00 0.00 C flip ATOM 990 NE2 HIS A 65 -1.050 -3.478 7.461 1.00 0.00 N flip ATOM 991 OXT HIS A 65 -3.682 -6.795 2.749 1.00 0.00 O ATOM 0 H HIS A 65 -0.951 -7.517 4.166 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.240 -6.803 5.899 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.155 -5.102 3.624 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.538 -4.731 4.634 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.015 -4.310 7.305 1.00 0.00 H new ATOM 0 HE1 HIS A 65 0.923 -2.963 6.822 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -1.064 -3.100 8.408 1.00 0.00 H new