USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 262 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ 142:sc= -0.29 (180deg=-2.02!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 139:sc= -1.01 (180deg=-6.47!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.24 X(o=-0.24,f=0.063) USER MOD Single : A 12 SER OG : rot 80:sc= 1.09 USER MOD Single : A 13 ASN : amide:sc= -2.42 K(o=-2.4,f=-8.5!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -170:sc= -0.323 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -61:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -9.979 4.320 -2.417 1.00 0.00 N ATOM 2 CA GLU A 1 -9.323 5.565 -1.923 1.00 0.00 C ATOM 3 C GLU A 1 -8.072 5.220 -1.113 1.00 0.00 C ATOM 4 O GLU A 1 -7.609 4.097 -1.111 1.00 0.00 O ATOM 5 CB GLU A 1 -10.366 6.235 -1.030 1.00 0.00 C ATOM 6 CG GLU A 1 -10.892 5.220 -0.012 1.00 0.00 C ATOM 7 CD GLU A 1 -10.819 5.820 1.393 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.752 6.282 1.763 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.830 5.807 2.076 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.012 4.430 -2.370 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.694 4.144 -3.402 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.689 3.516 -1.824 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.005 6.213 -2.739 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -9.925 7.088 -0.515 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.187 6.618 -1.636 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.921 4.950 -0.250 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.303 4.304 -0.059 1.00 0.00 H new ATOM 18 N CYS A 2 -7.524 6.182 -0.424 1.00 0.00 N ATOM 19 CA CYS A 2 -6.303 5.914 0.391 1.00 0.00 C ATOM 20 C CYS A 2 -6.548 4.727 1.326 1.00 0.00 C ATOM 21 O CYS A 2 -7.423 4.758 2.168 1.00 0.00 O ATOM 22 CB CYS A 2 -6.079 7.193 1.196 1.00 0.00 C ATOM 23 SG CYS A 2 -4.319 7.369 1.569 1.00 0.00 S ATOM 0 H CYS A 2 -7.867 7.142 -0.389 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.439 5.663 -0.224 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.430 8.057 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.656 7.160 2.120 1.00 0.00 H new ATOM 28 N GLY A 3 -5.785 3.676 1.183 1.00 0.00 N ATOM 29 CA GLY A 3 -5.985 2.488 2.060 1.00 0.00 C ATOM 30 C GLY A 3 -4.822 2.366 3.048 1.00 0.00 C ATOM 31 O GLY A 3 -3.691 2.683 2.737 1.00 0.00 O ATOM 0 H GLY A 3 -5.034 3.590 0.498 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.926 2.580 2.603 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -6.054 1.585 1.453 1.00 0.00 H new ATOM 35 N LYS A 4 -5.096 1.902 4.237 1.00 0.00 N ATOM 36 CA LYS A 4 -4.015 1.747 5.253 1.00 0.00 C ATOM 37 C LYS A 4 -3.266 0.429 5.028 1.00 0.00 C ATOM 38 O LYS A 4 -3.789 -0.501 4.448 1.00 0.00 O ATOM 39 CB LYS A 4 -4.744 1.726 6.596 1.00 0.00 C ATOM 40 CG LYS A 4 -4.058 2.685 7.568 1.00 0.00 C ATOM 41 CD LYS A 4 -3.543 1.902 8.777 1.00 0.00 C ATOM 42 CE LYS A 4 -4.320 2.320 10.026 1.00 0.00 C ATOM 43 NZ LYS A 4 -3.281 2.800 10.982 1.00 0.00 N ATOM 0 H LYS A 4 -6.026 1.622 4.550 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.275 2.546 5.200 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.786 2.015 6.460 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.744 0.716 7.005 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.232 3.194 7.072 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.758 3.455 7.891 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.658 0.832 8.606 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.479 2.090 8.918 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.041 3.106 9.798 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.882 1.483 10.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.737 3.105 11.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.613 2.029 11.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.767 3.601 10.563 1.00 0.00 H new ATOM 57 N PHE A 5 -2.043 0.342 5.479 1.00 0.00 N ATOM 58 CA PHE A 5 -1.268 -0.915 5.286 1.00 0.00 C ATOM 59 C PHE A 5 -2.138 -2.130 5.598 1.00 0.00 C ATOM 60 O PHE A 5 -3.050 -2.069 6.397 1.00 0.00 O ATOM 61 CB PHE A 5 -0.109 -0.835 6.282 1.00 0.00 C ATOM 62 CG PHE A 5 0.835 -2.001 6.066 1.00 0.00 C ATOM 63 CD1 PHE A 5 1.289 -2.311 4.778 1.00 0.00 C ATOM 64 CD2 PHE A 5 1.272 -2.763 7.160 1.00 0.00 C ATOM 65 CE1 PHE A 5 2.172 -3.380 4.586 1.00 0.00 C ATOM 66 CE2 PHE A 5 2.159 -3.828 6.964 1.00 0.00 C ATOM 67 CZ PHE A 5 2.609 -4.135 5.676 1.00 0.00 C ATOM 0 H PHE A 5 -1.549 1.086 5.972 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.921 -1.020 4.258 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.426 0.106 6.156 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.492 -0.850 7.302 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.958 -1.725 3.933 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.924 -2.528 8.155 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.516 -3.622 3.591 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.496 -4.413 7.807 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.294 -4.956 5.525 1.00 0.00 H new ATOM 77 N MET A 6 -1.847 -3.238 4.977 1.00 0.00 N ATOM 78 CA MET A 6 -2.630 -4.481 5.228 1.00 0.00 C ATOM 79 C MET A 6 -4.011 -4.401 4.578 1.00 0.00 C ATOM 80 O MET A 6 -4.790 -5.331 4.651 1.00 0.00 O ATOM 81 CB MET A 6 -2.760 -4.590 6.749 1.00 0.00 C ATOM 82 CG MET A 6 -2.252 -5.957 7.208 1.00 0.00 C ATOM 83 SD MET A 6 -1.652 -5.836 8.912 1.00 0.00 S ATOM 84 CE MET A 6 0.114 -5.962 8.540 1.00 0.00 C ATOM 0 H MET A 6 -1.092 -3.337 4.299 1.00 0.00 H new ATOM 0 HA MET A 6 -2.135 -5.353 4.800 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.188 -3.797 7.231 1.00 0.00 H new ATOM 0 HB3 MET A 6 -3.800 -4.458 7.046 1.00 0.00 H new ATOM 0 HG2 MET A 6 -3.052 -6.694 7.144 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.451 -6.298 6.552 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.668 -5.258 9.161 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.458 -6.976 8.746 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.282 -5.729 7.489 1.00 0.00 H new ATOM 94 N TRP A 7 -4.326 -3.308 3.946 1.00 0.00 N ATOM 95 CA TRP A 7 -5.664 -3.200 3.302 1.00 0.00 C ATOM 96 C TRP A 7 -5.734 -4.082 2.055 1.00 0.00 C ATOM 97 O TRP A 7 -4.928 -3.969 1.151 1.00 0.00 O ATOM 98 CB TRP A 7 -5.826 -1.731 2.925 1.00 0.00 C ATOM 99 CG TRP A 7 -6.521 -1.015 4.032 1.00 0.00 C ATOM 100 CD1 TRP A 7 -6.281 -1.193 5.351 1.00 0.00 C ATOM 101 CD2 TRP A 7 -7.567 -0.011 3.940 1.00 0.00 C ATOM 102 NE1 TRP A 7 -7.120 -0.361 6.072 1.00 0.00 N ATOM 103 CE2 TRP A 7 -7.928 0.385 5.245 1.00 0.00 C ATOM 104 CE3 TRP A 7 -8.228 0.585 2.858 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -8.911 1.338 5.475 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -9.224 1.551 3.081 1.00 0.00 C ATOM 107 CH2 TRP A 7 -9.565 1.927 4.389 1.00 0.00 C ATOM 0 H TRP A 7 -3.723 -2.491 3.847 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.457 -3.533 3.971 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.851 -1.281 2.740 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.398 -1.641 2.002 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.555 -1.872 5.772 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -7.137 -0.308 7.090 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -7.971 0.301 1.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -9.168 1.622 6.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -9.729 2.006 2.242 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -10.331 2.670 4.556 1.00 0.00 H new ATOM 118 N LYS A 8 -6.701 -4.953 2.003 1.00 0.00 N ATOM 119 CA LYS A 8 -6.852 -5.847 0.822 1.00 0.00 C ATOM 120 C LYS A 8 -7.064 -5.006 -0.437 1.00 0.00 C ATOM 121 O LYS A 8 -7.949 -4.177 -0.501 1.00 0.00 O ATOM 122 CB LYS A 8 -8.090 -6.691 1.124 1.00 0.00 C ATOM 123 CG LYS A 8 -8.179 -7.844 0.123 1.00 0.00 C ATOM 124 CD LYS A 8 -9.254 -7.531 -0.918 1.00 0.00 C ATOM 125 CE LYS A 8 -8.604 -7.399 -2.296 1.00 0.00 C ATOM 126 NZ LYS A 8 -8.701 -8.758 -2.898 1.00 0.00 N ATOM 0 H LYS A 8 -7.400 -5.085 2.734 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.973 -6.468 0.648 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.038 -7.081 2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.987 -6.074 1.065 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.216 -7.991 -0.366 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.418 -8.772 0.641 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.004 -8.322 -0.932 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.770 -6.607 -0.657 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.120 -6.659 -2.907 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.566 -7.077 -2.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.275 -8.749 -3.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.195 -9.440 -2.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.701 -9.035 -2.970 1.00 0.00 H new ATOM 140 N CYS A 9 -6.247 -5.202 -1.431 1.00 0.00 N ATOM 141 CA CYS A 9 -6.382 -4.406 -2.682 1.00 0.00 C ATOM 142 C CYS A 9 -6.301 -5.319 -3.908 1.00 0.00 C ATOM 143 O CYS A 9 -6.344 -6.527 -3.800 1.00 0.00 O ATOM 144 CB CYS A 9 -5.201 -3.429 -2.661 1.00 0.00 C ATOM 145 SG CYS A 9 -3.728 -4.236 -1.975 1.00 0.00 S ATOM 0 H CYS A 9 -5.487 -5.883 -1.432 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.340 -3.889 -2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.994 -3.077 -3.671 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.455 -2.553 -2.064 1.00 0.00 H new ATOM 150 N LYS A 10 -6.187 -4.746 -5.076 1.00 0.00 N ATOM 151 CA LYS A 10 -6.107 -5.579 -6.311 1.00 0.00 C ATOM 152 C LYS A 10 -4.734 -5.433 -6.970 1.00 0.00 C ATOM 153 O LYS A 10 -4.200 -6.368 -7.532 1.00 0.00 O ATOM 154 CB LYS A 10 -7.202 -5.032 -7.229 1.00 0.00 C ATOM 155 CG LYS A 10 -6.764 -3.683 -7.802 1.00 0.00 C ATOM 156 CD LYS A 10 -7.926 -3.050 -8.572 1.00 0.00 C ATOM 157 CE LYS A 10 -8.184 -3.846 -9.855 1.00 0.00 C ATOM 158 NZ LYS A 10 -8.509 -2.819 -10.885 1.00 0.00 N ATOM 0 H LYS A 10 -6.146 -3.738 -5.229 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.241 -6.640 -6.098 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.398 -5.736 -8.038 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.133 -4.918 -6.674 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.445 -3.021 -6.997 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.908 -3.818 -8.463 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.823 -3.038 -7.953 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.693 -2.013 -8.815 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.309 -4.429 -10.141 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.007 -4.549 -9.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.699 -3.287 -11.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.350 -2.284 -10.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.705 -2.168 -10.992 1.00 0.00 H new ATOM 172 N ASN A 11 -4.158 -4.265 -6.908 1.00 0.00 N ATOM 173 CA ASN A 11 -2.820 -4.061 -7.536 1.00 0.00 C ATOM 174 C ASN A 11 -2.215 -2.730 -7.086 1.00 0.00 C ATOM 175 O ASN A 11 -1.033 -2.630 -6.824 1.00 0.00 O ATOM 176 CB ASN A 11 -3.091 -4.043 -9.038 1.00 0.00 C ATOM 177 CG ASN A 11 -2.255 -5.129 -9.717 1.00 0.00 C ATOM 178 OD1 ASN A 11 -2.082 -6.205 -9.178 1.00 0.00 O ATOM 179 ND2 ASN A 11 -1.725 -4.893 -10.886 1.00 0.00 N ATOM 0 H ASN A 11 -4.554 -3.444 -6.451 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.111 -4.840 -7.255 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.151 -4.211 -9.230 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.843 -3.066 -9.452 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.166 -5.611 -11.347 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.870 -3.991 -11.339 1.00 0.00 H new ATOM 186 N SER A 12 -3.018 -1.709 -6.994 1.00 0.00 N ATOM 187 CA SER A 12 -2.496 -0.386 -6.557 1.00 0.00 C ATOM 188 C SER A 12 -3.563 0.697 -6.742 1.00 0.00 C ATOM 189 O SER A 12 -3.259 1.841 -7.014 1.00 0.00 O ATOM 190 CB SER A 12 -1.295 -0.114 -7.459 1.00 0.00 C ATOM 191 OG SER A 12 -0.097 -0.296 -6.715 1.00 0.00 O ATOM 0 H SER A 12 -4.016 -1.734 -7.203 1.00 0.00 H new ATOM 0 HA SER A 12 -2.222 -0.382 -5.502 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.310 -0.787 -8.316 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.343 0.902 -7.851 1.00 0.00 H new ATOM 0 HG SER A 12 0.108 -1.252 -6.654 1.00 0.00 H new ATOM 197 N ASN A 13 -4.811 0.347 -6.594 1.00 0.00 N ATOM 198 CA ASN A 13 -5.893 1.359 -6.760 1.00 0.00 C ATOM 199 C ASN A 13 -6.503 1.706 -5.399 1.00 0.00 C ATOM 200 O ASN A 13 -7.385 2.535 -5.296 1.00 0.00 O ATOM 201 CB ASN A 13 -6.931 0.685 -7.658 1.00 0.00 C ATOM 202 CG ASN A 13 -7.680 -0.385 -6.863 1.00 0.00 C ATOM 203 OD1 ASN A 13 -7.093 -1.086 -6.062 1.00 0.00 O ATOM 204 ND2 ASN A 13 -8.962 -0.540 -7.050 1.00 0.00 N ATOM 0 H ASN A 13 -5.128 -0.595 -6.366 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.526 2.291 -7.191 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.633 1.427 -8.040 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.442 0.235 -8.522 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.472 -1.250 -6.524 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -9.454 0.048 -7.722 1.00 0.00 H new ATOM 211 N ASP A 14 -6.040 1.076 -4.355 1.00 0.00 N ATOM 212 CA ASP A 14 -6.592 1.364 -3.001 1.00 0.00 C ATOM 213 C ASP A 14 -5.453 1.627 -2.008 1.00 0.00 C ATOM 214 O ASP A 14 -5.681 1.910 -0.850 1.00 0.00 O ATOM 215 CB ASP A 14 -7.360 0.098 -2.615 1.00 0.00 C ATOM 216 CG ASP A 14 -8.801 0.199 -3.121 1.00 0.00 C ATOM 217 OD1 ASP A 14 -9.251 1.309 -3.353 1.00 0.00 O ATOM 218 OD2 ASP A 14 -9.430 -0.837 -3.269 1.00 0.00 O ATOM 0 H ASP A 14 -5.302 0.373 -4.381 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.229 2.249 -2.992 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.874 -0.779 -3.043 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.352 -0.029 -1.532 1.00 0.00 H new ATOM 223 N CYS A 15 -4.229 1.525 -2.453 1.00 0.00 N ATOM 224 CA CYS A 15 -3.077 1.758 -1.537 1.00 0.00 C ATOM 225 C CYS A 15 -2.813 3.255 -1.356 1.00 0.00 C ATOM 226 O CYS A 15 -2.786 4.015 -2.303 1.00 0.00 O ATOM 227 CB CYS A 15 -1.898 1.083 -2.231 1.00 0.00 C ATOM 228 SG CYS A 15 -2.307 -0.655 -2.512 1.00 0.00 S ATOM 0 H CYS A 15 -3.978 1.290 -3.413 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.258 1.360 -0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.683 1.578 -3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.001 1.165 -1.617 1.00 0.00 H new ATOM 233 N CYS A 16 -2.611 3.677 -0.138 1.00 0.00 N ATOM 234 CA CYS A 16 -2.339 5.121 0.129 1.00 0.00 C ATOM 235 C CYS A 16 -1.028 5.542 -0.540 1.00 0.00 C ATOM 236 O CYS A 16 -0.279 4.720 -1.026 1.00 0.00 O ATOM 237 CB CYS A 16 -2.204 5.218 1.648 1.00 0.00 C ATOM 238 SG CYS A 16 -3.815 5.591 2.379 1.00 0.00 S ATOM 0 H CYS A 16 -2.622 3.081 0.690 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.125 5.768 -0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.820 4.280 2.049 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.486 5.995 1.910 1.00 0.00 H new ATOM 243 N LYS A 17 -0.736 6.816 -0.563 1.00 0.00 N ATOM 244 CA LYS A 17 0.531 7.266 -1.192 1.00 0.00 C ATOM 245 C LYS A 17 1.705 6.502 -0.578 1.00 0.00 C ATOM 246 O LYS A 17 1.627 6.023 0.536 1.00 0.00 O ATOM 247 CB LYS A 17 0.638 8.759 -0.886 1.00 0.00 C ATOM 248 CG LYS A 17 1.679 9.389 -1.814 1.00 0.00 C ATOM 249 CD LYS A 17 2.180 10.705 -1.214 1.00 0.00 C ATOM 250 CE LYS A 17 2.507 11.687 -2.341 1.00 0.00 C ATOM 251 NZ LYS A 17 3.392 12.708 -1.716 1.00 0.00 N ATOM 0 H LYS A 17 -1.319 7.557 -0.175 1.00 0.00 H new ATOM 0 HA LYS A 17 0.548 7.083 -2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.330 9.241 -1.025 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.923 8.910 0.155 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.514 8.703 -1.958 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.242 9.570 -2.796 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.422 11.129 -0.556 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.066 10.526 -0.605 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.007 11.185 -3.169 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.602 12.142 -2.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.660 13.418 -2.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.887 13.174 -0.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.248 12.247 -1.348 1.00 0.00 H new ATOM 265 N ASP A 18 2.783 6.365 -1.297 1.00 0.00 N ATOM 266 CA ASP A 18 3.948 5.613 -0.751 1.00 0.00 C ATOM 267 C ASP A 18 3.507 4.198 -0.369 1.00 0.00 C ATOM 268 O ASP A 18 4.190 3.492 0.346 1.00 0.00 O ATOM 269 CB ASP A 18 4.396 6.394 0.485 1.00 0.00 C ATOM 270 CG ASP A 18 5.238 7.595 0.052 1.00 0.00 C ATOM 271 OD1 ASP A 18 6.443 7.441 -0.059 1.00 0.00 O ATOM 272 OD2 ASP A 18 4.663 8.650 -0.162 1.00 0.00 O ATOM 0 H ASP A 18 2.909 6.740 -2.237 1.00 0.00 H new ATOM 0 HA ASP A 18 4.759 5.518 -1.473 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.527 6.731 1.050 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.976 5.749 1.145 1.00 0.00 H new ATOM 277 N LEU A 19 2.368 3.780 -0.852 1.00 0.00 N ATOM 278 CA LEU A 19 1.870 2.414 -0.540 1.00 0.00 C ATOM 279 C LEU A 19 1.455 1.725 -1.838 1.00 0.00 C ATOM 280 O LEU A 19 0.857 2.329 -2.707 1.00 0.00 O ATOM 281 CB LEU A 19 0.659 2.626 0.376 1.00 0.00 C ATOM 282 CG LEU A 19 0.450 1.391 1.260 1.00 0.00 C ATOM 283 CD1 LEU A 19 1.621 1.249 2.233 1.00 0.00 C ATOM 284 CD2 LEU A 19 -0.841 1.554 2.065 1.00 0.00 C ATOM 0 H LEU A 19 1.758 4.333 -1.454 1.00 0.00 H new ATOM 0 HA LEU A 19 2.622 1.787 -0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.813 3.507 0.998 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.233 2.810 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 19 0.387 0.506 0.627 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.469 0.370 2.860 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.549 1.138 1.672 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.681 2.137 2.862 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.991 0.676 2.694 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.769 2.442 2.693 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.684 1.660 1.383 1.00 0.00 H new ATOM 296 N VAL A 20 1.776 0.474 -1.986 1.00 0.00 N ATOM 297 CA VAL A 20 1.405 -0.236 -3.240 1.00 0.00 C ATOM 298 C VAL A 20 0.969 -1.668 -2.934 1.00 0.00 C ATOM 299 O VAL A 20 1.593 -2.368 -2.163 1.00 0.00 O ATOM 300 CB VAL A 20 2.680 -0.233 -4.082 1.00 0.00 C ATOM 301 CG1 VAL A 20 2.970 1.189 -4.564 1.00 0.00 C ATOM 302 CG2 VAL A 20 3.852 -0.731 -3.233 1.00 0.00 C ATOM 0 H VAL A 20 2.277 -0.087 -1.297 1.00 0.00 H new ATOM 0 HA VAL A 20 0.571 0.242 -3.754 1.00 0.00 H new ATOM 0 HB VAL A 20 2.548 -0.889 -4.943 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.880 1.191 -5.165 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.136 1.546 -5.168 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.102 1.845 -3.704 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.762 -0.729 -3.833 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.983 -0.075 -2.373 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.647 -1.744 -2.888 1.00 0.00 H new ATOM 312 N CYS A 21 -0.099 -2.108 -3.538 1.00 0.00 N ATOM 313 CA CYS A 21 -0.578 -3.494 -3.287 1.00 0.00 C ATOM 314 C CYS A 21 0.515 -4.494 -3.666 1.00 0.00 C ATOM 315 O CYS A 21 1.221 -4.313 -4.637 1.00 0.00 O ATOM 316 CB CYS A 21 -1.797 -3.656 -4.192 1.00 0.00 C ATOM 317 SG CYS A 21 -2.809 -5.022 -3.586 1.00 0.00 S ATOM 0 H CYS A 21 -0.661 -1.567 -4.195 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.825 -3.672 -2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.379 -2.735 -4.206 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.481 -3.849 -5.217 1.00 0.00 H new ATOM 322 N SER A 22 0.670 -5.543 -2.905 1.00 0.00 N ATOM 323 CA SER A 22 1.732 -6.535 -3.233 1.00 0.00 C ATOM 324 C SER A 22 1.266 -7.960 -2.940 1.00 0.00 C ATOM 325 O SER A 22 0.720 -8.248 -1.889 1.00 0.00 O ATOM 326 CB SER A 22 2.906 -6.163 -2.333 1.00 0.00 C ATOM 327 OG SER A 22 3.165 -4.770 -2.453 1.00 0.00 O ATOM 0 H SER A 22 0.112 -5.755 -2.078 1.00 0.00 H new ATOM 0 HA SER A 22 1.994 -6.511 -4.291 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.679 -6.415 -1.297 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.790 -6.735 -2.614 1.00 0.00 H new ATOM 0 HG SER A 22 4.009 -4.554 -2.005 1.00 0.00 H new ATOM 333 N SER A 23 1.493 -8.853 -3.869 1.00 0.00 N ATOM 334 CA SER A 23 1.095 -10.265 -3.670 1.00 0.00 C ATOM 335 C SER A 23 1.967 -10.889 -2.581 1.00 0.00 C ATOM 336 O SER A 23 1.597 -11.859 -1.949 1.00 0.00 O ATOM 337 CB SER A 23 1.345 -10.941 -5.018 1.00 0.00 C ATOM 338 OG SER A 23 0.098 -11.228 -5.638 1.00 0.00 O ATOM 0 H SER A 23 1.942 -8.655 -4.763 1.00 0.00 H new ATOM 0 HA SER A 23 0.057 -10.372 -3.356 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.942 -10.291 -5.658 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.914 -11.860 -4.877 1.00 0.00 H new ATOM 0 HG SER A 23 0.255 -11.660 -6.504 1.00 0.00 H new ATOM 344 N ARG A 24 3.122 -10.323 -2.350 1.00 0.00 N ATOM 345 CA ARG A 24 4.019 -10.862 -1.291 1.00 0.00 C ATOM 346 C ARG A 24 3.519 -10.379 0.066 1.00 0.00 C ATOM 347 O ARG A 24 3.564 -11.090 1.050 1.00 0.00 O ATOM 348 CB ARG A 24 5.399 -10.277 -1.601 1.00 0.00 C ATOM 349 CG ARG A 24 6.484 -11.276 -1.192 1.00 0.00 C ATOM 350 CD ARG A 24 6.833 -11.077 0.285 1.00 0.00 C ATOM 351 NE ARG A 24 8.190 -10.460 0.279 1.00 0.00 N ATOM 352 CZ ARG A 24 9.228 -11.162 -0.089 1.00 0.00 C ATOM 353 NH1 ARG A 24 9.124 -12.454 -0.243 1.00 0.00 N ATOM 354 NH2 ARG A 24 10.371 -10.570 -0.305 1.00 0.00 N ATOM 0 H ARG A 24 3.482 -9.510 -2.850 1.00 0.00 H new ATOM 0 HA ARG A 24 4.049 -11.951 -1.267 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.479 -10.053 -2.665 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.535 -9.337 -1.066 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.136 -12.295 -1.360 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.372 -11.137 -1.808 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.107 -10.431 0.779 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.833 -12.025 0.822 1.00 0.00 H new ATOM 0 HE ARG A 24 8.308 -9.487 0.563 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.231 -12.917 -0.076 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.936 -13.000 -0.530 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.453 -9.560 -0.186 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.182 -11.117 -0.592 1.00 0.00 H new ATOM 368 N TRP A 25 3.013 -9.178 0.113 1.00 0.00 N ATOM 369 CA TRP A 25 2.473 -8.647 1.392 1.00 0.00 C ATOM 370 C TRP A 25 0.957 -8.841 1.419 1.00 0.00 C ATOM 371 O TRP A 25 0.304 -8.525 2.386 1.00 0.00 O ATOM 372 CB TRP A 25 2.845 -7.169 1.407 1.00 0.00 C ATOM 373 CG TRP A 25 4.333 -7.049 1.297 1.00 0.00 C ATOM 374 CD1 TRP A 25 5.002 -6.555 0.227 1.00 0.00 C ATOM 375 CD2 TRP A 25 5.351 -7.435 2.267 1.00 0.00 C ATOM 376 NE1 TRP A 25 6.358 -6.608 0.484 1.00 0.00 N ATOM 377 CE2 TRP A 25 6.621 -7.139 1.722 1.00 0.00 C ATOM 378 CE3 TRP A 25 5.301 -8.002 3.553 1.00 0.00 C ATOM 379 CZ2 TRP A 25 7.794 -7.393 2.416 1.00 0.00 C ATOM 380 CZ3 TRP A 25 6.487 -8.261 4.260 1.00 0.00 C ATOM 381 CH2 TRP A 25 7.732 -7.957 3.692 1.00 0.00 C ATOM 0 H TRP A 25 2.951 -8.541 -0.682 1.00 0.00 H new ATOM 0 HA TRP A 25 2.877 -9.157 2.267 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.362 -6.649 0.580 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.495 -6.700 2.327 1.00 0.00 H new ATOM 0 HD1 TRP A 25 4.549 -6.181 -0.679 1.00 0.00 H new ATOM 0 HE1 TRP A 25 7.076 -6.291 -0.167 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.347 -8.239 3.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 8.750 -7.156 1.973 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 6.439 -8.697 5.247 1.00 0.00 H new ATOM 0 HH2 TRP A 25 8.641 -8.158 4.240 1.00 0.00 H new ATOM 392 N LYS A 26 0.405 -9.372 0.357 1.00 0.00 N ATOM 393 CA LYS A 26 -1.065 -9.627 0.299 1.00 0.00 C ATOM 394 C LYS A 26 -1.858 -8.389 0.705 1.00 0.00 C ATOM 395 O LYS A 26 -2.926 -8.482 1.275 1.00 0.00 O ATOM 396 CB LYS A 26 -1.308 -10.811 1.255 1.00 0.00 C ATOM 397 CG LYS A 26 -1.463 -10.344 2.713 1.00 0.00 C ATOM 398 CD LYS A 26 -0.242 -10.787 3.531 1.00 0.00 C ATOM 399 CE LYS A 26 -0.182 -12.316 3.573 1.00 0.00 C ATOM 400 NZ LYS A 26 -0.006 -12.653 5.013 1.00 0.00 N ATOM 0 H LYS A 26 0.918 -9.643 -0.482 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.400 -9.861 -0.711 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.205 -11.348 0.948 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.477 -11.512 1.184 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.563 -9.259 2.749 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.373 -10.762 3.144 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.670 -10.389 3.087 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.305 -10.387 4.543 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.094 -12.758 3.172 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.646 -12.696 2.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.044 -13.686 5.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.874 -12.224 5.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.812 -12.285 5.557 1.00 0.00 H new ATOM 414 N TRP A 27 -1.349 -7.235 0.387 1.00 0.00 N ATOM 415 CA TRP A 27 -2.070 -5.971 0.724 1.00 0.00 C ATOM 416 C TRP A 27 -1.210 -4.761 0.367 1.00 0.00 C ATOM 417 O TRP A 27 -0.052 -4.895 0.024 1.00 0.00 O ATOM 418 CB TRP A 27 -2.339 -6.011 2.239 1.00 0.00 C ATOM 419 CG TRP A 27 -1.066 -6.188 3.020 1.00 0.00 C ATOM 420 CD1 TRP A 27 0.080 -5.492 2.837 1.00 0.00 C ATOM 421 CD2 TRP A 27 -0.816 -7.079 4.148 1.00 0.00 C ATOM 422 NE1 TRP A 27 1.018 -5.921 3.758 1.00 0.00 N ATOM 423 CE2 TRP A 27 0.514 -6.892 4.585 1.00 0.00 C ATOM 424 CE3 TRP A 27 -1.604 -8.026 4.818 1.00 0.00 C ATOM 425 CZ2 TRP A 27 1.045 -7.613 5.646 1.00 0.00 C ATOM 426 CZ3 TRP A 27 -1.075 -8.757 5.895 1.00 0.00 C ATOM 427 CH2 TRP A 27 0.249 -8.552 6.308 1.00 0.00 C ATOM 0 H TRP A 27 -0.459 -7.108 -0.095 1.00 0.00 H new ATOM 0 HA TRP A 27 -3.001 -5.886 0.163 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.831 -5.088 2.547 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.023 -6.828 2.467 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.237 -4.726 2.092 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.970 -5.559 3.815 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -2.624 -8.194 4.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.066 -7.449 5.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -1.692 -9.481 6.407 1.00 0.00 H new ATOM 0 HH2 TRP A 27 0.652 -9.118 7.135 1.00 0.00 H new ATOM 438 N CYS A 28 -1.752 -3.578 0.465 1.00 0.00 N ATOM 439 CA CYS A 28 -0.941 -2.371 0.154 1.00 0.00 C ATOM 440 C CYS A 28 0.266 -2.347 1.089 1.00 0.00 C ATOM 441 O CYS A 28 0.155 -2.655 2.257 1.00 0.00 O ATOM 442 CB CYS A 28 -1.874 -1.191 0.422 1.00 0.00 C ATOM 443 SG CYS A 28 -3.211 -1.214 -0.796 1.00 0.00 S ATOM 0 H CYS A 28 -2.716 -3.397 0.745 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.566 -2.347 -0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.282 -1.254 1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.323 -0.253 0.359 1.00 0.00 H new ATOM 448 N VAL A 29 1.426 -2.024 0.590 1.00 0.00 N ATOM 449 CA VAL A 29 2.624 -2.034 1.476 1.00 0.00 C ATOM 450 C VAL A 29 3.405 -0.729 1.374 1.00 0.00 C ATOM 451 O VAL A 29 3.375 -0.049 0.371 1.00 0.00 O ATOM 452 CB VAL A 29 3.486 -3.194 0.991 1.00 0.00 C ATOM 453 CG1 VAL A 29 4.338 -3.718 2.148 1.00 0.00 C ATOM 454 CG2 VAL A 29 2.603 -4.330 0.455 1.00 0.00 C ATOM 0 H VAL A 29 1.596 -1.757 -0.380 1.00 0.00 H new ATOM 0 HA VAL A 29 2.332 -2.143 2.521 1.00 0.00 H new ATOM 0 HB VAL A 29 4.132 -2.838 0.188 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.954 -4.547 1.800 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.981 -2.919 2.518 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.688 -4.062 2.952 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.234 -5.150 0.113 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.945 -4.685 1.248 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.003 -3.962 -0.377 1.00 0.00 H new ATOM 464 N LEU A 30 4.107 -0.387 2.419 1.00 0.00 N ATOM 465 CA LEU A 30 4.910 0.872 2.418 1.00 0.00 C ATOM 466 C LEU A 30 5.956 0.844 1.299 1.00 0.00 C ATOM 467 O LEU A 30 7.137 0.710 1.548 1.00 0.00 O ATOM 468 CB LEU A 30 5.595 0.918 3.789 1.00 0.00 C ATOM 469 CG LEU A 30 6.132 -0.469 4.163 1.00 0.00 C ATOM 470 CD1 LEU A 30 7.641 -0.388 4.394 1.00 0.00 C ATOM 471 CD2 LEU A 30 5.446 -0.945 5.446 1.00 0.00 C ATOM 0 H LEU A 30 4.160 -0.929 3.281 1.00 0.00 H new ATOM 0 HA LEU A 30 4.286 1.749 2.245 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.412 1.639 3.771 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.887 1.258 4.545 1.00 0.00 H new ATOM 0 HG LEU A 30 5.927 -1.170 3.354 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.022 -1.374 4.660 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.131 -0.043 3.483 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.848 0.311 5.204 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.824 -1.931 5.717 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.655 -0.242 6.253 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.370 -1.001 5.284 1.00 0.00 H new ATOM 483 N ALA A 31 5.525 0.977 0.070 1.00 0.00 N ATOM 484 CA ALA A 31 6.481 0.965 -1.078 1.00 0.00 C ATOM 485 C ALA A 31 7.612 -0.034 -0.822 1.00 0.00 C ATOM 486 O ALA A 31 8.777 0.303 -0.888 1.00 0.00 O ATOM 487 CB ALA A 31 7.028 2.392 -1.154 1.00 0.00 C ATOM 0 H ALA A 31 4.545 1.094 -0.189 1.00 0.00 H new ATOM 0 HA ALA A 31 6.001 0.662 -2.009 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.740 2.465 -1.976 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.206 3.088 -1.323 1.00 0.00 H new ATOM 0 HB3 ALA A 31 7.528 2.640 -0.218 1.00 0.00 H new ATOM 493 N SER A 32 7.275 -1.259 -0.522 1.00 0.00 N ATOM 494 CA SER A 32 8.329 -2.278 -0.252 1.00 0.00 C ATOM 495 C SER A 32 9.300 -1.755 0.812 1.00 0.00 C ATOM 496 O SER A 32 9.222 -0.611 1.212 1.00 0.00 O ATOM 497 CB SER A 32 9.044 -2.472 -1.590 1.00 0.00 C ATOM 498 OG SER A 32 10.266 -1.746 -1.580 1.00 0.00 O ATOM 0 H SER A 32 6.316 -1.598 -0.452 1.00 0.00 H new ATOM 0 HA SER A 32 7.918 -3.214 0.125 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.238 -3.531 -1.761 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.410 -2.128 -2.407 1.00 0.00 H new ATOM 0 HG SER A 32 10.079 -0.792 -1.460 1.00 0.00 H new ATOM 504 N PRO A 33 10.183 -2.616 1.238 1.00 0.00 N ATOM 505 CA PRO A 33 11.178 -2.237 2.272 1.00 0.00 C ATOM 506 C PRO A 33 12.226 -1.292 1.677 1.00 0.00 C ATOM 507 O PRO A 33 13.410 -1.562 1.710 1.00 0.00 O ATOM 508 CB PRO A 33 11.807 -3.568 2.671 1.00 0.00 C ATOM 509 CG PRO A 33 11.607 -4.460 1.487 1.00 0.00 C ATOM 510 CD PRO A 33 10.339 -4.009 0.806 1.00 0.00 C ATOM 0 HA PRO A 33 10.739 -1.711 3.120 1.00 0.00 H new ATOM 0 HB2 PRO A 33 12.866 -3.451 2.903 1.00 0.00 H new ATOM 0 HB3 PRO A 33 11.330 -3.979 3.560 1.00 0.00 H new ATOM 0 HG2 PRO A 33 12.455 -4.393 0.806 1.00 0.00 H new ATOM 0 HG3 PRO A 33 11.529 -5.502 1.798 1.00 0.00 H new ATOM 0 HD2 PRO A 33 10.419 -4.084 -0.278 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.486 -4.618 1.106 1.00 0.00 H new ATOM 518 N PHE A 34 11.799 -0.187 1.131 1.00 0.00 N ATOM 519 CA PHE A 34 12.768 0.774 0.531 1.00 0.00 C ATOM 520 C PHE A 34 12.612 2.154 1.176 1.00 0.00 C ATOM 521 O PHE A 34 13.355 3.047 0.804 1.00 0.00 O ATOM 522 CB PHE A 34 12.398 0.826 -0.951 1.00 0.00 C ATOM 523 CG PHE A 34 13.328 1.775 -1.668 1.00 0.00 C ATOM 524 CD1 PHE A 34 14.665 1.417 -1.880 1.00 0.00 C ATOM 525 CD2 PHE A 34 12.853 3.011 -2.122 1.00 0.00 C ATOM 526 CE1 PHE A 34 15.527 2.297 -2.545 1.00 0.00 C ATOM 527 CE2 PHE A 34 13.714 3.890 -2.788 1.00 0.00 C ATOM 528 CZ PHE A 34 15.052 3.533 -2.999 1.00 0.00 C ATOM 529 OXT PHE A 34 11.752 2.294 2.030 1.00 0.00 O ATOM 0 H PHE A 34 10.820 0.093 1.074 1.00 0.00 H new ATOM 0 HA PHE A 34 13.804 0.471 0.683 1.00 0.00 H new ATOM 0 HB2 PHE A 34 12.468 -0.169 -1.390 1.00 0.00 H new ATOM 0 HB3 PHE A 34 11.365 1.154 -1.068 1.00 0.00 H new ATOM 0 HD1 PHE A 34 15.031 0.463 -1.531 1.00 0.00 H new ATOM 0 HD2 PHE A 34 11.822 3.286 -1.958 1.00 0.00 H new ATOM 0 HE1 PHE A 34 16.559 2.022 -2.708 1.00 0.00 H new ATOM 0 HE2 PHE A 34 13.347 4.843 -3.139 1.00 0.00 H new ATOM 0 HZ PHE A 34 15.717 4.212 -3.512 1.00 0.00 H new TER 539 PHE A 34