USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 277 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 6 LYS NZ :NH3+ -132:sc= -0.0246 (180deg=-1.56!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -2 K(o=-2,f=-6.1!) USER MOD Single : A 14 HIS : no HD1:sc= -0.253 X(o=-0.25,f=-0.5) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -7.877 -2.462 9.610 1.00 1.00 N ATOM 31 CA CYS A 3 -6.518 -2.861 9.244 1.00 1.00 C ATOM 32 C CYS A 3 -5.681 -1.643 8.863 1.00 1.00 C ATOM 33 O CYS A 3 -6.097 -0.510 9.070 1.00 1.00 O ATOM 34 CB CYS A 3 -6.497 -3.891 8.096 1.00 1.00 C ATOM 35 SG CYS A 3 -8.103 -4.216 7.285 1.00 1.00 S ATOM 0 HA CYS A 3 -6.084 -3.337 10.123 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.792 -3.548 7.339 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.112 -4.833 8.486 1.00 1.00 H new ATOM 40 N ILE A 4 -4.497 -1.893 8.313 1.00 1.00 N ATOM 41 CA ILE A 4 -3.592 -0.828 7.906 1.00 1.00 C ATOM 42 C ILE A 4 -4.290 0.193 7.008 1.00 1.00 C ATOM 43 O ILE A 4 -5.098 -0.172 6.152 1.00 1.00 O ATOM 44 CB ILE A 4 -2.358 -1.387 7.169 1.00 1.00 C ATOM 45 CG1 ILE A 4 -2.780 -2.055 5.861 1.00 1.00 C ATOM 46 CG2 ILE A 4 -1.607 -2.357 8.060 1.00 1.00 C ATOM 47 CD1 ILE A 4 -2.370 -1.282 4.624 1.00 1.00 C ATOM 0 H ILE A 4 -4.141 -2.833 8.139 1.00 1.00 H new ATOM 0 HA ILE A 4 -3.268 -0.332 8.821 1.00 1.00 H new ATOM 0 HB ILE A 4 -1.687 -0.562 6.927 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -2.345 -3.053 5.816 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -3.863 -2.179 5.859 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -0.739 -2.743 7.526 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -1.279 -1.842 8.963 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -2.263 -3.184 8.332 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -2.703 -1.816 3.734 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -2.827 -0.292 4.645 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -1.285 -1.180 4.601 1.00 1.00 H new ATOM 59 N PRO A 5 -3.981 1.495 7.177 1.00 1.00 N ATOM 60 CA PRO A 5 -4.574 2.558 6.374 1.00 1.00 C ATOM 61 C PRO A 5 -3.901 2.682 5.008 1.00 1.00 C ATOM 62 O PRO A 5 -2.768 2.241 4.822 1.00 1.00 O ATOM 63 CB PRO A 5 -4.340 3.828 7.205 1.00 1.00 C ATOM 64 CG PRO A 5 -3.565 3.411 8.417 1.00 1.00 C ATOM 65 CD PRO A 5 -3.032 2.033 8.156 1.00 1.00 C ATOM 0 HA PRO A 5 -5.627 2.369 6.166 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -3.788 4.571 6.629 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -5.288 4.285 7.490 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -2.749 4.108 8.610 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -4.203 3.415 9.301 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -2.016 2.061 7.761 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -3.004 1.432 9.065 1.00 1.00 H new ATOM 73 N LYS A 6 -4.608 3.285 4.057 1.00 1.00 N ATOM 74 CA LYS A 6 -4.074 3.466 2.713 1.00 1.00 C ATOM 75 C LYS A 6 -2.824 4.338 2.736 1.00 1.00 C ATOM 76 O LYS A 6 -2.573 5.055 3.704 1.00 1.00 O ATOM 77 CB LYS A 6 -5.134 4.090 1.803 1.00 1.00 C ATOM 78 CG LYS A 6 -5.504 3.214 0.620 1.00 1.00 C ATOM 79 CD LYS A 6 -4.818 3.684 -0.653 1.00 1.00 C ATOM 80 CE LYS A 6 -5.773 4.459 -1.544 1.00 1.00 C ATOM 81 NZ LYS A 6 -5.230 4.636 -2.920 1.00 1.00 N ATOM 0 H LYS A 6 -5.549 3.655 4.192 1.00 1.00 H new ATOM 0 HA LYS A 6 -3.800 2.486 2.321 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -6.030 4.294 2.389 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -4.768 5.049 1.435 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -5.222 2.182 0.827 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -6.585 3.227 0.479 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -3.965 4.313 -0.397 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -4.428 2.824 -1.197 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -6.728 3.935 -1.595 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -5.969 5.436 -1.103 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -5.329 5.631 -3.207 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -4.225 4.370 -2.933 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -5.757 4.031 -3.582 1.00 1.00 H new ATOM 95 N TRP A 7 -2.039 4.268 1.665 1.00 1.00 N ATOM 96 CA TRP A 7 -0.813 5.050 1.562 1.00 1.00 C ATOM 97 C TRP A 7 0.177 4.653 2.646 1.00 1.00 C ATOM 98 O TRP A 7 0.743 5.506 3.328 1.00 1.00 O ATOM 99 CB TRP A 7 -1.126 6.546 1.659 1.00 1.00 C ATOM 100 CG TRP A 7 -2.058 7.034 0.597 1.00 1.00 C ATOM 101 CD1 TRP A 7 -2.531 6.323 -0.471 1.00 1.00 C ATOM 102 CD2 TRP A 7 -2.630 8.342 0.492 1.00 1.00 C ATOM 103 NE1 TRP A 7 -3.362 7.112 -1.230 1.00 1.00 N ATOM 104 CE2 TRP A 7 -3.436 8.356 -0.659 1.00 1.00 C ATOM 105 CE3 TRP A 7 -2.536 9.507 1.262 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -4.148 9.484 -1.058 1.00 1.00 C ATOM 107 CZ3 TRP A 7 -3.243 10.626 0.865 1.00 1.00 C ATOM 108 CH2 TRP A 7 -4.038 10.609 -0.286 1.00 1.00 C ATOM 0 H TRP A 7 -2.231 3.677 0.856 1.00 1.00 H new ATOM 0 HA TRP A 7 -0.361 4.844 0.592 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -1.561 6.755 2.636 1.00 1.00 H new ATOM 0 HB3 TRP A 7 -0.194 7.108 1.599 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -2.287 5.293 -0.686 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -3.845 6.820 -2.080 1.00 1.00 H new ATOM 0 HE3 TRP A 7 -1.922 9.531 2.150 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -4.765 9.472 -1.944 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 -3.181 11.529 1.454 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -4.576 11.501 -0.571 1.00 1.00 H new ATOM 119 N LYS A 8 0.385 3.347 2.801 1.00 1.00 N ATOM 120 CA LYS A 8 1.313 2.838 3.804 1.00 1.00 C ATOM 121 C LYS A 8 2.281 1.833 3.189 1.00 1.00 C ATOM 122 O LYS A 8 1.902 1.039 2.326 1.00 1.00 O ATOM 123 CB LYS A 8 0.546 2.189 4.957 1.00 1.00 C ATOM 124 CG LYS A 8 0.156 3.163 6.056 1.00 1.00 C ATOM 125 CD LYS A 8 1.372 3.880 6.620 1.00 1.00 C ATOM 126 CE LYS A 8 1.206 4.170 8.106 1.00 1.00 C ATOM 127 NZ LYS A 8 2.519 4.306 8.794 1.00 1.00 N ATOM 0 H LYS A 8 -0.076 2.626 2.246 1.00 1.00 H new ATOM 0 HA LYS A 8 1.889 3.679 4.190 1.00 1.00 H new ATOM 0 HB2 LYS A 8 -0.355 1.719 4.563 1.00 1.00 H new ATOM 0 HB3 LYS A 8 1.157 1.395 5.387 1.00 1.00 H new ATOM 0 HG2 LYS A 8 -0.549 3.895 5.662 1.00 1.00 H new ATOM 0 HG3 LYS A 8 -0.355 2.626 6.855 1.00 1.00 H new ATOM 0 HD2 LYS A 8 2.261 3.269 6.464 1.00 1.00 H new ATOM 0 HD3 LYS A 8 1.528 4.814 6.081 1.00 1.00 H new ATOM 0 HE2 LYS A 8 0.632 5.087 8.235 1.00 1.00 H new ATOM 0 HE3 LYS A 8 0.634 3.367 8.571 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 2.363 4.503 9.803 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 3.057 3.422 8.693 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 3.055 5.088 8.367 1.00 1.00 H new ATOM 141 N GLY A 9 3.531 1.872 3.638 1.00 1.00 N ATOM 142 CA GLY A 9 4.537 0.961 3.121 1.00 1.00 C ATOM 143 C GLY A 9 4.161 -0.493 3.314 1.00 1.00 C ATOM 144 O GLY A 9 3.138 -0.803 3.925 1.00 1.00 O ATOM 0 H GLY A 9 3.866 2.519 4.352 1.00 1.00 H new ATOM 0 HA2 GLY A 9 4.687 1.156 2.059 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.488 1.156 3.618 1.00 1.00 H new ATOM 148 N CYS A 10 4.992 -1.385 2.789 1.00 1.00 N ATOM 149 CA CYS A 10 4.744 -2.819 2.906 1.00 1.00 C ATOM 150 C CYS A 10 5.668 -3.467 3.937 1.00 1.00 C ATOM 151 O CYS A 10 5.623 -4.681 4.140 1.00 1.00 O ATOM 152 CB CYS A 10 4.931 -3.495 1.552 1.00 1.00 C ATOM 153 SG CYS A 10 3.908 -4.988 1.316 1.00 1.00 S ATOM 0 H CYS A 10 5.842 -1.143 2.279 1.00 1.00 H new ATOM 0 HA CYS A 10 3.716 -2.951 3.243 1.00 1.00 H new ATOM 0 HB2 CYS A 10 4.696 -2.779 0.765 1.00 1.00 H new ATOM 0 HB3 CYS A 10 5.981 -3.765 1.435 1.00 1.00 H new ATOM 158 N VAL A 11 6.506 -2.655 4.584 1.00 1.00 N ATOM 159 CA VAL A 11 7.435 -3.164 5.588 1.00 1.00 C ATOM 160 C VAL A 11 6.689 -3.673 6.820 1.00 1.00 C ATOM 161 O VAL A 11 6.767 -3.086 7.898 1.00 1.00 O ATOM 162 CB VAL A 11 8.443 -2.080 6.013 1.00 1.00 C ATOM 163 CG1 VAL A 11 7.726 -0.883 6.610 1.00 1.00 C ATOM 164 CG2 VAL A 11 9.462 -2.645 6.992 1.00 1.00 C ATOM 0 H VAL A 11 6.559 -1.648 4.430 1.00 1.00 H new ATOM 0 HA VAL A 11 7.977 -3.993 5.133 1.00 1.00 H new ATOM 0 HB VAL A 11 8.978 -1.745 5.124 1.00 1.00 H new ATOM 0 HG11 VAL A 11 8.457 -0.130 6.903 1.00 1.00 H new ATOM 0 HG12 VAL A 11 7.046 -0.460 5.870 1.00 1.00 H new ATOM 0 HG13 VAL A 11 7.159 -1.198 7.486 1.00 1.00 H new ATOM 0 HG21 VAL A 11 10.164 -1.862 7.279 1.00 1.00 H new ATOM 0 HG22 VAL A 11 8.948 -3.014 7.879 1.00 1.00 H new ATOM 0 HG23 VAL A 11 10.005 -3.464 6.520 1.00 1.00 H new ATOM 174 N ASN A 12 5.964 -4.774 6.649 1.00 1.00 N ATOM 175 CA ASN A 12 5.203 -5.371 7.731 1.00 1.00 C ATOM 176 C ASN A 12 4.676 -6.742 7.323 1.00 1.00 C ATOM 177 O ASN A 12 3.499 -6.897 7.002 1.00 1.00 O ATOM 178 CB ASN A 12 4.042 -4.460 8.121 1.00 1.00 C ATOM 179 CG ASN A 12 3.260 -3.966 6.920 1.00 1.00 C ATOM 180 OD1 ASN A 12 3.582 -4.289 5.777 1.00 1.00 O ATOM 181 ND2 ASN A 12 2.223 -3.175 7.173 1.00 1.00 N ATOM 0 H ASN A 12 5.890 -5.271 5.762 1.00 1.00 H new ATOM 0 HA ASN A 12 5.863 -5.494 8.590 1.00 1.00 H new ATOM 0 HB2 ASN A 12 3.371 -4.999 8.790 1.00 1.00 H new ATOM 0 HB3 ASN A 12 4.427 -3.605 8.676 1.00 1.00 H new ATOM 0 HD21 ASN A 12 1.660 -2.811 6.404 1.00 1.00 H new ATOM 0 HD22 ASN A 12 1.990 -2.932 8.136 1.00 1.00 H new ATOM 188 N ARG A 13 5.562 -7.735 7.330 1.00 1.00 N ATOM 189 CA ARG A 13 5.201 -9.101 6.956 1.00 1.00 C ATOM 190 C ARG A 13 5.050 -9.239 5.441 1.00 1.00 C ATOM 191 O ARG A 13 4.621 -10.282 4.946 1.00 1.00 O ATOM 192 CB ARG A 13 3.911 -9.531 7.651 1.00 1.00 C ATOM 193 CG ARG A 13 3.886 -9.212 9.134 1.00 1.00 C ATOM 194 CD ARG A 13 4.764 -10.164 9.928 1.00 1.00 C ATOM 195 NE ARG A 13 4.009 -11.043 10.756 1.00 1.00 N ATOM 196 CZ ARG A 13 4.537 -11.736 11.738 1.00 1.00 C ATOM 197 NH1 ARG A 13 5.785 -11.534 12.145 1.00 1.00 N ATOM 198 NH2 ARG A 13 3.795 -12.628 12.298 1.00 1.00 N ATOM 0 H ARG A 13 6.541 -7.618 7.592 1.00 1.00 H new ATOM 0 HA ARG A 13 6.010 -9.755 7.281 1.00 1.00 H new ATOM 0 HB2 ARG A 13 3.066 -9.040 7.168 1.00 1.00 H new ATOM 0 HB3 ARG A 13 3.776 -10.604 7.516 1.00 1.00 H new ATOM 0 HG2 ARG A 13 4.224 -8.188 9.292 1.00 1.00 H new ATOM 0 HG3 ARG A 13 2.861 -9.270 9.501 1.00 1.00 H new ATOM 0 HD2 ARG A 13 5.372 -10.751 9.240 1.00 1.00 H new ATOM 0 HD3 ARG A 13 5.451 -9.588 10.548 1.00 1.00 H new ATOM 0 HE ARG A 13 3.009 -11.139 10.577 1.00 1.00 H new ATOM 0 HH11 ARG A 13 6.361 -10.824 11.692 1.00 1.00 H new ATOM 0 HH12 ARG A 13 6.168 -12.088 12.911 1.00 1.00 H new ATOM 0 HH21 ARG A 13 2.839 -12.772 11.974 1.00 1.00 H new ATOM 0 HH22 ARG A 13 4.164 -13.190 13.065 1.00 1.00 H new ATOM 212 N HIS A 14 5.403 -8.184 4.707 1.00 1.00 N ATOM 213 CA HIS A 14 5.307 -8.191 3.250 1.00 1.00 C ATOM 214 C HIS A 14 3.938 -8.686 2.785 1.00 1.00 C ATOM 215 O HIS A 14 3.773 -9.859 2.450 1.00 1.00 O ATOM 216 CB HIS A 14 6.413 -9.064 2.652 1.00 1.00 C ATOM 217 CG HIS A 14 7.442 -8.286 1.891 1.00 1.00 C ATOM 218 ND1 HIS A 14 7.715 -6.955 2.139 1.00 1.00 N ATOM 219 CD2 HIS A 14 8.264 -8.651 0.879 1.00 1.00 C ATOM 220 CE1 HIS A 14 8.660 -6.540 1.315 1.00 1.00 C ATOM 221 NE2 HIS A 14 9.012 -7.550 0.541 1.00 1.00 N ATOM 0 H HIS A 14 5.759 -7.312 5.100 1.00 1.00 H new ATOM 0 HA HIS A 14 5.431 -7.166 2.901 1.00 1.00 H new ATOM 0 HB2 HIS A 14 6.905 -9.614 3.454 1.00 1.00 H new ATOM 0 HB3 HIS A 14 5.963 -9.803 1.988 1.00 1.00 H new ATOM 0 HD2 HIS A 14 8.321 -9.628 0.422 1.00 1.00 H new ATOM 0 HE1 HIS A 14 9.075 -5.543 1.280 1.00 1.00 H new ATOM 0 HE2 HIS A 14 9.724 -7.518 -0.189 1.00 1.00 H new ATOM 230 N GLY A 15 2.963 -7.785 2.767 1.00 1.00 N ATOM 231 CA GLY A 15 1.622 -8.144 2.342 1.00 1.00 C ATOM 232 C GLY A 15 0.612 -8.045 3.466 1.00 1.00 C ATOM 233 O GLY A 15 -0.285 -8.880 3.581 1.00 1.00 O ATOM 0 H GLY A 15 3.077 -6.809 3.040 1.00 1.00 H new ATOM 0 HA2 GLY A 15 1.316 -7.491 1.525 1.00 1.00 H new ATOM 0 HA3 GLY A 15 1.628 -9.162 1.952 1.00 1.00 H new ATOM 237 N ASP A 16 0.761 -7.021 4.298 1.00 1.00 N ATOM 238 CA ASP A 16 -0.143 -6.812 5.421 1.00 1.00 C ATOM 239 C ASP A 16 -1.202 -5.772 5.090 1.00 1.00 C ATOM 240 O ASP A 16 -1.818 -5.196 5.987 1.00 1.00 O ATOM 241 CB ASP A 16 0.645 -6.374 6.655 1.00 1.00 C ATOM 242 CG ASP A 16 0.890 -7.515 7.623 1.00 1.00 C ATOM 243 OD1 ASP A 16 0.797 -8.684 7.193 1.00 1.00 O ATOM 244 OD2 ASP A 16 1.166 -7.240 8.808 1.00 1.00 O ATOM 0 H ASP A 16 1.500 -6.323 4.216 1.00 1.00 H new ATOM 0 HA ASP A 16 -0.646 -7.757 5.628 1.00 1.00 H new ATOM 0 HB2 ASP A 16 1.602 -5.956 6.342 1.00 1.00 H new ATOM 0 HB3 ASP A 16 0.102 -5.579 7.166 1.00 1.00 H new ATOM 249 N CYS A 17 -1.429 -5.535 3.798 1.00 1.00 N ATOM 250 CA CYS A 17 -2.427 -4.565 3.364 1.00 1.00 C ATOM 251 C CYS A 17 -3.791 -4.892 3.968 1.00 1.00 C ATOM 252 O CYS A 17 -4.116 -6.061 4.186 1.00 1.00 O ATOM 253 CB CYS A 17 -2.523 -4.545 1.836 1.00 1.00 C ATOM 254 SG CYS A 17 -0.936 -4.248 0.988 1.00 1.00 S ATOM 0 H CYS A 17 -0.935 -6.002 3.037 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.118 -3.579 3.711 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -2.930 -5.498 1.497 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.231 -3.772 1.538 1.00 1.00 H new ATOM 259 N CYS A 18 -4.582 -3.861 4.245 1.00 1.00 N ATOM 260 CA CYS A 18 -5.903 -4.052 4.832 1.00 1.00 C ATOM 261 C CYS A 18 -6.804 -4.867 3.899 1.00 1.00 C ATOM 262 O CYS A 18 -6.737 -6.097 3.887 1.00 1.00 O ATOM 263 CB CYS A 18 -6.533 -2.702 5.165 1.00 1.00 C ATOM 264 SG CYS A 18 -8.226 -2.802 5.829 1.00 1.00 S ATOM 0 H CYS A 18 -4.332 -2.887 4.073 1.00 1.00 H new ATOM 0 HA CYS A 18 -5.792 -4.616 5.758 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -5.901 -2.190 5.891 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -6.545 -2.089 4.264 1.00 1.00 H new ATOM 269 N GLU A 19 -7.630 -4.188 3.106 1.00 1.00 N ATOM 270 CA GLU A 19 -8.518 -4.872 2.173 1.00 1.00 C ATOM 271 C GLU A 19 -7.698 -5.650 1.145 1.00 1.00 C ATOM 272 O GLU A 19 -6.563 -6.036 1.417 1.00 1.00 O ATOM 273 CB GLU A 19 -9.430 -3.856 1.478 1.00 1.00 C ATOM 274 CG GLU A 19 -10.878 -4.310 1.375 1.00 1.00 C ATOM 275 CD GLU A 19 -11.574 -3.779 0.136 1.00 1.00 C ATOM 276 OE1 GLU A 19 -10.882 -3.209 -0.729 1.00 1.00 O ATOM 277 OE2 GLU A 19 -12.807 -3.932 0.037 1.00 1.00 O ATOM 0 H GLU A 19 -7.702 -3.171 3.092 1.00 1.00 H new ATOM 0 HA GLU A 19 -9.141 -5.577 2.724 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -9.391 -2.913 2.023 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -9.047 -3.661 0.476 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -10.913 -5.399 1.367 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -11.421 -3.980 2.261 1.00 1.00 H new ATOM 284 N GLY A 20 -8.270 -5.877 -0.031 1.00 1.00 N ATOM 285 CA GLY A 20 -7.567 -6.602 -1.062 1.00 1.00 C ATOM 286 C GLY A 20 -6.527 -5.755 -1.776 1.00 1.00 C ATOM 287 O GLY A 20 -6.289 -5.930 -2.971 1.00 1.00 O ATOM 0 H GLY A 20 -9.209 -5.570 -0.286 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -7.079 -7.471 -0.620 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -8.286 -6.976 -1.791 1.00 1.00 H new ATOM 291 N LEU A 21 -5.906 -4.832 -1.043 1.00 1.00 N ATOM 292 CA LEU A 21 -4.899 -3.955 -1.599 1.00 1.00 C ATOM 293 C LEU A 21 -3.558 -4.674 -1.731 1.00 1.00 C ATOM 294 O LEU A 21 -3.295 -5.653 -1.035 1.00 1.00 O ATOM 295 CB LEU A 21 -4.741 -2.719 -0.718 1.00 1.00 C ATOM 296 CG LEU A 21 -5.932 -2.369 0.178 1.00 1.00 C ATOM 297 CD1 LEU A 21 -5.617 -2.697 1.629 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.299 -0.899 0.038 1.00 1.00 C ATOM 0 H LEU A 21 -6.092 -4.678 -0.052 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.224 -3.651 -2.594 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -3.866 -2.860 -0.084 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.534 -1.864 -1.362 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.786 -2.968 -0.140 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -6.473 -2.443 2.254 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -5.403 -3.762 1.723 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -4.749 -2.122 1.952 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.148 -0.673 0.684 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.448 -0.282 0.328 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.564 -0.687 -0.998 1.00 1.00 H new ATOM 310 N GLU A 22 -2.712 -4.173 -2.627 1.00 1.00 N ATOM 311 CA GLU A 22 -1.396 -4.759 -2.850 1.00 1.00 C ATOM 312 C GLU A 22 -0.328 -3.674 -2.859 1.00 1.00 C ATOM 313 O GLU A 22 -0.423 -2.699 -3.604 1.00 1.00 O ATOM 314 CB GLU A 22 -1.371 -5.530 -4.173 1.00 1.00 C ATOM 315 CG GLU A 22 -2.342 -5.000 -5.216 1.00 1.00 C ATOM 316 CD GLU A 22 -2.448 -5.904 -6.428 1.00 1.00 C ATOM 317 OE1 GLU A 22 -2.961 -7.035 -6.283 1.00 1.00 O ATOM 318 OE2 GLU A 22 -2.019 -5.483 -7.522 1.00 1.00 O ATOM 0 H GLU A 22 -2.916 -3.362 -3.210 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.186 -5.453 -2.036 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -0.361 -5.497 -4.582 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -1.601 -6.577 -3.976 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -3.328 -4.887 -4.765 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -2.021 -4.008 -5.534 1.00 1.00 H new ATOM 325 N CYS A 23 0.693 -3.846 -2.029 1.00 1.00 N ATOM 326 CA CYS A 23 1.777 -2.873 -1.946 1.00 1.00 C ATOM 327 C CYS A 23 2.623 -2.885 -3.212 1.00 1.00 C ATOM 328 O CYS A 23 3.362 -3.833 -3.473 1.00 1.00 O ATOM 329 CB CYS A 23 2.654 -3.142 -0.722 1.00 1.00 C ATOM 330 SG CYS A 23 3.276 -4.849 -0.601 1.00 1.00 S ATOM 0 H CYS A 23 0.794 -4.647 -1.405 1.00 1.00 H new ATOM 0 HA CYS A 23 1.329 -1.885 -1.844 1.00 1.00 H new ATOM 0 HB2 CYS A 23 3.504 -2.459 -0.742 1.00 1.00 H new ATOM 0 HB3 CYS A 23 2.082 -2.912 0.177 1.00 1.00 H new ATOM 335 N TRP A 24 2.507 -1.815 -3.990 1.00 1.00 N ATOM 336 CA TRP A 24 3.260 -1.684 -5.230 1.00 1.00 C ATOM 337 C TRP A 24 4.515 -0.845 -5.017 1.00 1.00 C ATOM 338 O TRP A 24 4.505 0.109 -4.245 1.00 1.00 O ATOM 339 CB TRP A 24 2.390 -1.050 -6.318 1.00 1.00 C ATOM 340 CG TRP A 24 1.271 -1.934 -6.784 1.00 1.00 C ATOM 341 CD1 TRP A 24 1.092 -3.254 -6.494 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.177 -1.556 -7.626 1.00 1.00 C ATOM 343 NE1 TRP A 24 -0.047 -3.722 -7.104 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.622 -2.696 -7.805 1.00 1.00 C ATOM 345 CE3 TRP A 24 -0.200 -0.362 -8.247 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.780 -2.679 -8.575 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -1.345 -0.345 -9.012 1.00 1.00 C ATOM 348 CH2 TRP A 24 -2.128 -1.497 -9.171 1.00 1.00 C ATOM 0 H TRP A 24 1.897 -1.024 -3.783 1.00 1.00 H new ATOM 0 HA TRP A 24 3.559 -2.682 -5.550 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.971 -0.118 -5.939 1.00 1.00 H new ATOM 0 HB3 TRP A 24 3.019 -0.794 -7.171 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.750 -3.846 -5.875 1.00 1.00 H new ATOM 0 HE1 TRP A 24 -0.405 -4.675 -7.044 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.396 0.531 -8.129 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -2.383 -3.566 -8.698 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -1.645 0.572 -9.498 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -3.022 -1.451 -9.775 1.00 1.00 H new ATOM 359 N LYS A 25 5.593 -1.211 -5.701 1.00 1.00 N ATOM 360 CA LYS A 25 6.854 -0.492 -5.582 1.00 1.00 C ATOM 361 C LYS A 25 6.738 0.907 -6.167 1.00 1.00 C ATOM 362 O LYS A 25 6.007 1.130 -7.134 1.00 1.00 O ATOM 363 CB LYS A 25 7.972 -1.257 -6.293 1.00 1.00 C ATOM 364 CG LYS A 25 8.446 -2.484 -5.531 1.00 1.00 C ATOM 365 CD LYS A 25 8.777 -3.632 -6.474 1.00 1.00 C ATOM 366 CE LYS A 25 8.896 -4.950 -5.728 1.00 1.00 C ATOM 367 NZ LYS A 25 10.072 -4.963 -4.812 1.00 1.00 N ATOM 0 H LYS A 25 5.618 -2.002 -6.344 1.00 1.00 H new ATOM 0 HA LYS A 25 7.095 -0.408 -4.522 1.00 1.00 H new ATOM 0 HB2 LYS A 25 7.622 -1.564 -7.279 1.00 1.00 H new ATOM 0 HB3 LYS A 25 8.817 -0.587 -6.449 1.00 1.00 H new ATOM 0 HG2 LYS A 25 9.327 -2.230 -4.942 1.00 1.00 H new ATOM 0 HG3 LYS A 25 7.674 -2.799 -4.829 1.00 1.00 H new ATOM 0 HD2 LYS A 25 8.002 -3.713 -7.236 1.00 1.00 H new ATOM 0 HD3 LYS A 25 9.712 -3.420 -6.992 1.00 1.00 H new ATOM 0 HE2 LYS A 25 7.986 -5.126 -5.154 1.00 1.00 H new ATOM 0 HE3 LYS A 25 8.984 -5.767 -6.445 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 10.119 -5.879 -4.321 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 10.943 -4.820 -5.363 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 9.976 -4.200 -4.112 1.00 1.00 H new ATOM 381 N ARG A 26 7.463 1.851 -5.577 1.00 1.00 N ATOM 382 CA ARG A 26 7.443 3.229 -6.036 1.00 1.00 C ATOM 383 C ARG A 26 8.862 3.736 -6.272 1.00 1.00 C ATOM 384 O ARG A 26 9.829 2.996 -6.119 1.00 1.00 O ATOM 385 CB ARG A 26 6.729 4.120 -5.018 1.00 1.00 C ATOM 386 CG ARG A 26 5.240 3.843 -4.903 1.00 1.00 C ATOM 387 CD ARG A 26 4.546 3.942 -6.251 1.00 1.00 C ATOM 388 NE ARG A 26 4.875 5.187 -6.945 1.00 1.00 N ATOM 389 CZ ARG A 26 4.305 6.360 -6.672 1.00 1.00 C ATOM 390 NH1 ARG A 26 3.379 6.452 -5.726 1.00 1.00 N ATOM 391 NH2 ARG A 26 4.665 7.442 -7.348 1.00 1.00 N ATOM 0 H ARG A 26 8.073 1.683 -4.777 1.00 1.00 H new ATOM 0 HA ARG A 26 6.898 3.268 -6.979 1.00 1.00 H new ATOM 0 HB2 ARG A 26 7.192 3.983 -4.041 1.00 1.00 H new ATOM 0 HB3 ARG A 26 6.875 5.164 -5.296 1.00 1.00 H new ATOM 0 HG2 ARG A 26 5.086 2.848 -4.486 1.00 1.00 H new ATOM 0 HG3 ARG A 26 4.790 4.553 -4.209 1.00 1.00 H new ATOM 0 HD2 ARG A 26 4.835 3.094 -6.871 1.00 1.00 H new ATOM 0 HD3 ARG A 26 3.467 3.880 -6.109 1.00 1.00 H new ATOM 0 HE ARG A 26 5.581 5.155 -7.680 1.00 1.00 H new ATOM 0 HH11 ARG A 26 3.100 5.622 -5.203 1.00 1.00 H new ATOM 0 HH12 ARG A 26 2.946 7.353 -5.522 1.00 1.00 H new ATOM 0 HH21 ARG A 26 5.377 7.375 -8.075 1.00 1.00 H new ATOM 0 HH22 ARG A 26 4.230 8.341 -7.141 1.00 1.00 H new ATOM 405 N ARG A 27 8.969 5.001 -6.650 1.00 1.00 N ATOM 406 CA ARG A 27 10.264 5.617 -6.914 1.00 1.00 C ATOM 407 C ARG A 27 11.058 5.812 -5.622 1.00 1.00 C ATOM 408 O ARG A 27 11.971 5.041 -5.322 1.00 1.00 O ATOM 409 CB ARG A 27 10.081 6.958 -7.629 1.00 1.00 C ATOM 410 CG ARG A 27 10.721 7.003 -9.006 1.00 1.00 C ATOM 411 CD ARG A 27 10.005 7.982 -9.923 1.00 1.00 C ATOM 412 NE ARG A 27 10.251 7.690 -11.334 1.00 1.00 N ATOM 413 CZ ARG A 27 9.678 6.687 -11.993 1.00 1.00 C ATOM 414 NH1 ARG A 27 8.824 5.878 -11.379 1.00 1.00 N ATOM 415 NH2 ARG A 27 9.959 6.490 -13.275 1.00 1.00 N ATOM 0 H ARG A 27 8.172 5.624 -6.782 1.00 1.00 H new ATOM 0 HA ARG A 27 10.829 4.945 -7.560 1.00 1.00 H new ATOM 0 HB2 ARG A 27 9.016 7.167 -7.725 1.00 1.00 H new ATOM 0 HB3 ARG A 27 10.507 7.750 -7.013 1.00 1.00 H new ATOM 0 HG2 ARG A 27 11.768 7.290 -8.912 1.00 1.00 H new ATOM 0 HG3 ARG A 27 10.702 6.007 -9.450 1.00 1.00 H new ATOM 0 HD2 ARG A 27 8.933 7.945 -9.727 1.00 1.00 H new ATOM 0 HD3 ARG A 27 10.336 8.996 -9.700 1.00 1.00 H new ATOM 0 HE ARG A 27 10.900 8.290 -11.843 1.00 1.00 H new ATOM 0 HH11 ARG A 27 8.602 6.023 -10.394 1.00 1.00 H new ATOM 0 HH12 ARG A 27 8.389 5.111 -11.892 1.00 1.00 H new ATOM 0 HH21 ARG A 27 10.614 7.108 -13.754 1.00 1.00 H new ATOM 0 HH22 ARG A 27 9.520 5.721 -13.781 1.00 1.00 H new ATOM 429 N ARG A 28 10.710 6.849 -4.867 1.00 1.00 N ATOM 430 CA ARG A 28 11.398 7.148 -3.614 1.00 1.00 C ATOM 431 C ARG A 28 11.232 6.011 -2.611 1.00 1.00 C ATOM 432 O ARG A 28 12.172 5.262 -2.353 1.00 1.00 O ATOM 433 CB ARG A 28 10.871 8.459 -3.019 1.00 1.00 C ATOM 434 CG ARG A 28 11.693 8.962 -1.844 1.00 1.00 C ATOM 435 CD ARG A 28 11.044 10.177 -1.194 1.00 1.00 C ATOM 436 NE ARG A 28 10.869 11.277 -2.137 1.00 1.00 N ATOM 437 CZ ARG A 28 10.634 12.537 -1.774 1.00 1.00 C ATOM 438 NH1 ARG A 28 10.546 12.858 -0.488 1.00 1.00 N ATOM 439 NH2 ARG A 28 10.488 13.478 -2.694 1.00 1.00 N ATOM 0 H ARG A 28 9.957 7.496 -5.100 1.00 1.00 H new ATOM 0 HA ARG A 28 12.461 7.257 -3.830 1.00 1.00 H new ATOM 0 HB2 ARG A 28 10.857 9.223 -3.797 1.00 1.00 H new ATOM 0 HB3 ARG A 28 9.840 8.314 -2.696 1.00 1.00 H new ATOM 0 HG2 ARG A 28 11.801 8.167 -1.106 1.00 1.00 H new ATOM 0 HG3 ARG A 28 12.696 9.221 -2.183 1.00 1.00 H new ATOM 0 HD2 ARG A 28 10.074 9.894 -0.784 1.00 1.00 H new ATOM 0 HD3 ARG A 28 11.658 10.511 -0.358 1.00 1.00 H new ATOM 0 HE ARG A 28 10.930 11.069 -3.134 1.00 1.00 H new ATOM 0 HH11 ARG A 28 10.659 12.138 0.226 1.00 1.00 H new ATOM 0 HH12 ARG A 28 10.366 13.824 -0.215 1.00 1.00 H new ATOM 0 HH21 ARG A 28 10.555 13.239 -3.683 1.00 1.00 H new ATOM 0 HH22 ARG A 28 10.308 14.442 -2.413 1.00 1.00 H new ATOM 453 N SER A 29 10.035 5.890 -2.046 1.00 1.00 N ATOM 454 CA SER A 29 9.753 4.842 -1.073 1.00 1.00 C ATOM 455 C SER A 29 9.827 3.463 -1.720 1.00 1.00 C ATOM 456 O SER A 29 9.877 3.344 -2.944 1.00 1.00 O ATOM 457 CB SER A 29 8.374 5.054 -0.448 1.00 1.00 C ATOM 458 OG SER A 29 8.230 6.379 0.031 1.00 1.00 O ATOM 0 H SER A 29 9.246 6.504 -2.245 1.00 1.00 H new ATOM 0 HA SER A 29 10.510 4.895 -0.290 1.00 1.00 H new ATOM 0 HB2 SER A 29 7.600 4.845 -1.187 1.00 1.00 H new ATOM 0 HB3 SER A 29 8.231 4.350 0.372 1.00 1.00 H new ATOM 0 HG SER A 29 7.339 6.490 0.424 1.00 1.00 H new ATOM 464 N PHE A 30 9.829 2.424 -0.890 1.00 1.00 N ATOM 465 CA PHE A 30 9.891 1.054 -1.390 1.00 1.00 C ATOM 466 C PHE A 30 8.593 0.688 -2.101 1.00 1.00 C ATOM 467 O PHE A 30 8.512 0.736 -3.328 1.00 1.00 O ATOM 468 CB PHE A 30 10.172 0.055 -0.253 1.00 1.00 C ATOM 469 CG PHE A 30 10.208 0.658 1.119 1.00 1.00 C ATOM 470 CD1 PHE A 30 11.339 1.319 1.570 1.00 1.00 C ATOM 471 CD2 PHE A 30 9.110 0.565 1.958 1.00 1.00 C ATOM 472 CE1 PHE A 30 11.375 1.874 2.836 1.00 1.00 C ATOM 473 CE2 PHE A 30 9.139 1.117 3.226 1.00 1.00 C ATOM 474 CZ PHE A 30 10.274 1.772 3.665 1.00 1.00 C ATOM 0 H PHE A 30 9.789 2.503 0.126 1.00 1.00 H new ATOM 0 HA PHE A 30 10.715 0.997 -2.102 1.00 1.00 H new ATOM 0 HB2 PHE A 30 9.407 -0.722 -0.273 1.00 1.00 H new ATOM 0 HB3 PHE A 30 11.127 -0.433 -0.445 1.00 1.00 H new ATOM 0 HD1 PHE A 30 12.202 1.402 0.926 1.00 1.00 H new ATOM 0 HD2 PHE A 30 8.220 0.055 1.618 1.00 1.00 H new ATOM 0 HE1 PHE A 30 12.263 2.387 3.177 1.00 1.00 H new ATOM 0 HE2 PHE A 30 8.277 1.036 3.871 1.00 1.00 H new ATOM 0 HZ PHE A 30 10.301 2.204 4.655 1.00 1.00 H new ATOM 484 N GLU A 31 7.577 0.323 -1.323 1.00 1.00 N ATOM 485 CA GLU A 31 6.282 -0.049 -1.880 1.00 1.00 C ATOM 486 C GLU A 31 5.166 0.213 -0.870 1.00 1.00 C ATOM 487 O GLU A 31 5.305 -0.089 0.310 1.00 1.00 O ATOM 488 CB GLU A 31 6.291 -1.515 -2.290 1.00 1.00 C ATOM 489 CG GLU A 31 6.358 -2.478 -1.123 1.00 1.00 C ATOM 490 CD GLU A 31 7.443 -3.524 -1.284 1.00 1.00 C ATOM 491 OE1 GLU A 31 7.575 -4.074 -2.397 1.00 1.00 O ATOM 492 OE2 GLU A 31 8.160 -3.794 -0.303 1.00 1.00 O ATOM 0 H GLU A 31 7.627 0.277 -0.305 1.00 1.00 H new ATOM 0 HA GLU A 31 6.095 0.563 -2.763 1.00 1.00 H new ATOM 0 HB2 GLU A 31 5.393 -1.725 -2.871 1.00 1.00 H new ATOM 0 HB3 GLU A 31 7.143 -1.694 -2.945 1.00 1.00 H new ATOM 0 HG2 GLU A 31 6.534 -1.917 -0.205 1.00 1.00 H new ATOM 0 HG3 GLU A 31 5.394 -2.975 -1.013 1.00 1.00 H new ATOM 499 N VAL A 32 4.063 0.784 -1.344 1.00 1.00 N ATOM 500 CA VAL A 32 2.930 1.093 -0.477 1.00 1.00 C ATOM 501 C VAL A 32 1.659 0.388 -0.945 1.00 1.00 C ATOM 502 O VAL A 32 1.406 0.276 -2.144 1.00 1.00 O ATOM 503 CB VAL A 32 2.665 2.610 -0.421 1.00 1.00 C ATOM 504 CG1 VAL A 32 3.694 3.300 0.462 1.00 1.00 C ATOM 505 CG2 VAL A 32 2.671 3.205 -1.823 1.00 1.00 C ATOM 0 H VAL A 32 3.929 1.042 -2.322 1.00 1.00 H new ATOM 0 HA VAL A 32 3.193 0.735 0.518 1.00 1.00 H new ATOM 0 HB VAL A 32 1.679 2.772 0.015 1.00 1.00 H new ATOM 0 HG11 VAL A 32 3.491 4.371 0.489 1.00 1.00 H new ATOM 0 HG12 VAL A 32 3.637 2.894 1.472 1.00 1.00 H new ATOM 0 HG13 VAL A 32 4.692 3.130 0.058 1.00 1.00 H new ATOM 0 HG21 VAL A 32 2.482 4.277 -1.764 1.00 1.00 H new ATOM 0 HG22 VAL A 32 3.642 3.032 -2.287 1.00 1.00 H new ATOM 0 HG23 VAL A 32 1.893 2.732 -2.422 1.00 1.00 H new ATOM 515 N CYS A 33 0.867 -0.081 0.012 1.00 1.00 N ATOM 516 CA CYS A 33 -0.369 -0.771 -0.288 1.00 1.00 C ATOM 517 C CYS A 33 -1.311 0.108 -1.096 1.00 1.00 C ATOM 518 O CYS A 33 -1.522 1.275 -0.767 1.00 1.00 O ATOM 519 CB CYS A 33 -1.053 -1.208 0.999 1.00 1.00 C ATOM 520 SG CYS A 33 -0.214 -2.569 1.872 1.00 1.00 S ATOM 0 H CYS A 33 1.066 0.008 1.008 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.123 -1.649 -0.885 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.122 -0.351 1.669 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.073 -1.515 0.768 1.00 1.00 H new ATOM 525 N VAL A 34 -1.881 -0.453 -2.153 1.00 1.00 N ATOM 526 CA VAL A 34 -2.807 0.273 -3.010 1.00 1.00 C ATOM 527 C VAL A 34 -4.001 -0.597 -3.386 1.00 1.00 C ATOM 528 O VAL A 34 -3.832 -1.752 -3.769 1.00 1.00 O ATOM 529 CB VAL A 34 -2.116 0.763 -4.296 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.222 1.956 -4.001 1.00 1.00 C ATOM 531 CG2 VAL A 34 -1.319 -0.359 -4.937 1.00 1.00 C ATOM 0 H VAL A 34 -1.716 -1.418 -2.439 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.154 1.137 -2.443 1.00 1.00 H new ATOM 0 HB VAL A 34 -2.886 1.079 -5.000 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -0.742 2.288 -4.922 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -1.823 2.768 -3.591 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -0.459 1.669 -3.278 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -0.839 0.008 -5.844 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -0.558 -0.709 -4.240 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -1.987 -1.183 -5.188 1.00 1.00 H new ATOM 541 N PRO A 35 -5.228 -0.060 -3.280 1.00 1.00 N ATOM 542 CA PRO A 35 -6.451 -0.796 -3.607 1.00 1.00 C ATOM 543 C PRO A 35 -6.428 -1.361 -5.022 1.00 1.00 C ATOM 544 O PRO A 35 -6.019 -0.686 -5.966 1.00 1.00 O ATOM 545 CB PRO A 35 -7.552 0.264 -3.465 1.00 1.00 C ATOM 546 CG PRO A 35 -6.837 1.559 -3.517 1.00 1.00 C ATOM 547 CD PRO A 35 -5.541 1.298 -2.831 1.00 1.00 C ATOM 0 HA PRO A 35 -6.591 -1.663 -2.961 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.285 0.184 -4.268 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -8.094 0.148 -2.526 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -6.683 1.886 -4.545 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.401 2.344 -3.014 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -4.772 2.013 -3.125 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.634 1.358 -1.747 1.00 1.00 H new ATOM 555 N LYS A 36 -6.875 -2.606 -5.158 1.00 1.00 N ATOM 556 CA LYS A 36 -6.911 -3.272 -6.452 1.00 1.00 C ATOM 557 C LYS A 36 -7.612 -2.407 -7.499 1.00 1.00 C ATOM 558 O LYS A 36 -7.118 -2.239 -8.613 1.00 1.00 O ATOM 559 CB LYS A 36 -7.614 -4.625 -6.322 1.00 1.00 C ATOM 560 CG LYS A 36 -9.123 -4.521 -6.148 1.00 1.00 C ATOM 561 CD LYS A 36 -9.742 -5.877 -5.839 1.00 1.00 C ATOM 562 CE LYS A 36 -9.575 -6.245 -4.375 1.00 1.00 C ATOM 563 NZ LYS A 36 -10.301 -7.498 -4.030 1.00 1.00 N ATOM 0 H LYS A 36 -7.218 -3.174 -4.384 1.00 1.00 H new ATOM 0 HA LYS A 36 -5.885 -3.432 -6.784 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -7.400 -5.221 -7.209 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -7.196 -5.161 -5.470 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -9.350 -3.823 -5.342 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -9.568 -4.115 -7.056 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -10.802 -5.860 -6.092 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -9.277 -6.641 -6.462 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -8.515 -6.366 -4.150 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -9.942 -5.430 -3.752 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -10.161 -7.714 -3.022 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -11.316 -7.375 -4.220 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -9.933 -8.282 -4.606 1.00 1.00 H new ATOM 577 N THR A 37 -8.768 -1.866 -7.128 1.00 1.00 N ATOM 578 CA THR A 37 -9.542 -1.018 -8.028 1.00 1.00 C ATOM 579 C THR A 37 -8.834 0.317 -8.262 1.00 1.00 C ATOM 580 O THR A 37 -8.760 1.152 -7.359 1.00 1.00 O ATOM 581 CB THR A 37 -10.935 -0.771 -7.447 1.00 1.00 C ATOM 582 OG1 THR A 37 -11.605 -1.997 -7.212 1.00 1.00 O ATOM 583 CG2 THR A 37 -11.819 0.069 -8.344 1.00 1.00 C ATOM 0 H THR A 37 -9.190 -2.000 -6.209 1.00 1.00 H new ATOM 0 HA THR A 37 -9.636 -1.532 -8.985 1.00 1.00 H new ATOM 0 HB THR A 37 -10.767 -0.227 -6.518 1.00 1.00 H new ATOM 0 HG1 THR A 37 -12.493 -1.818 -6.839 1.00 1.00 H new ATOM 0 HG21 THR A 37 -12.792 0.205 -7.872 1.00 1.00 H new ATOM 0 HG22 THR A 37 -11.354 1.042 -8.505 1.00 1.00 H new ATOM 0 HG23 THR A 37 -11.948 -0.435 -9.302 1.00 1.00 H new