USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 318 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 NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 42 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -168:sc= -0.0251 (180deg=-0.3) USER MOD Single : A 3 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00683) USER MOD Single : A 5 ASN : amide:sc= -1.51 X(o=-1.5,f=-1.3) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.62 K(o=-1.6,f=-4.9!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -130:sc= -0.116 (180deg=-0.752) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0681 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 15.916 -4.113 9.191 1.00 0.00 N ATOM 2 CA MET A 1 16.035 -3.931 10.662 1.00 0.00 C ATOM 3 C MET A 1 16.015 -2.453 11.038 1.00 0.00 C ATOM 4 O MET A 1 15.541 -2.083 12.112 1.00 0.00 O ATOM 5 CB MET A 1 17.342 -4.578 11.129 1.00 0.00 C ATOM 6 CG MET A 1 17.436 -6.060 10.803 1.00 0.00 C ATOM 7 SD MET A 1 18.487 -6.392 9.376 1.00 0.00 S ATOM 8 CE MET A 1 17.628 -7.780 8.639 1.00 0.00 C ATOM 0 H1 MET A 1 15.728 -5.114 8.979 1.00 0.00 H new ATOM 0 H2 MET A 1 15.133 -3.530 8.831 1.00 0.00 H new ATOM 0 H3 MET A 1 16.803 -3.822 8.732 1.00 0.00 H new ATOM 0 HA MET A 1 15.185 -4.405 11.152 1.00 0.00 H new ATOM 0 HB2 MET A 1 18.181 -4.058 10.666 1.00 0.00 H new ATOM 0 HB3 MET A 1 17.440 -4.444 12.206 1.00 0.00 H new ATOM 0 HG2 MET A 1 17.826 -6.594 11.669 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.436 -6.450 10.612 1.00 0.00 H new ATOM 0 HE1 MET A 1 18.158 -8.102 7.743 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.588 -8.603 9.352 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.614 -7.481 8.373 1.00 0.00 H new ATOM 20 N ASP A 2 16.532 -1.613 10.147 1.00 0.00 N ATOM 21 CA ASP A 2 16.573 -0.175 10.386 1.00 0.00 C ATOM 22 C ASP A 2 16.299 0.597 9.101 1.00 0.00 C ATOM 23 O ASP A 2 15.502 1.535 9.084 1.00 0.00 O ATOM 24 CB ASP A 2 17.931 0.231 10.960 1.00 0.00 C ATOM 25 CG ASP A 2 19.085 -0.199 10.075 1.00 0.00 C ATOM 26 OD1 ASP A 2 19.221 -1.416 9.826 1.00 0.00 O ATOM 27 OD2 ASP A 2 19.852 0.680 9.631 1.00 0.00 O ATOM 0 H ASP A 2 16.928 -1.903 9.253 1.00 0.00 H new ATOM 0 HA ASP A 2 15.795 0.070 11.109 1.00 0.00 H new ATOM 0 HB2 ASP A 2 17.959 1.313 11.089 1.00 0.00 H new ATOM 0 HB3 ASP A 2 18.051 -0.211 11.949 1.00 0.00 H new ATOM 32 N LYS A 3 16.965 0.195 8.028 1.00 0.00 N ATOM 33 CA LYS A 3 16.798 0.845 6.732 1.00 0.00 C ATOM 34 C LYS A 3 15.776 0.099 5.880 1.00 0.00 C ATOM 35 O LYS A 3 15.881 -1.110 5.683 1.00 0.00 O ATOM 36 CB LYS A 3 18.138 0.918 5.998 1.00 0.00 C ATOM 37 CG LYS A 3 18.421 2.281 5.384 1.00 0.00 C ATOM 38 CD LYS A 3 19.363 3.099 6.254 1.00 0.00 C ATOM 39 CE LYS A 3 18.667 3.604 7.507 1.00 0.00 C ATOM 40 NZ LYS A 3 17.776 4.761 7.219 1.00 0.00 N ATOM 0 H LYS A 3 17.628 -0.580 8.028 1.00 0.00 H new ATOM 0 HA LYS A 3 16.432 1.857 6.904 1.00 0.00 H new ATOM 0 HB2 LYS A 3 18.939 0.669 6.694 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.154 0.164 5.211 1.00 0.00 H new ATOM 0 HG2 LYS A 3 18.858 2.152 4.394 1.00 0.00 H new ATOM 0 HG3 LYS A 3 17.485 2.823 5.250 1.00 0.00 H new ATOM 0 HD2 LYS A 3 20.222 2.490 6.534 1.00 0.00 H new ATOM 0 HD3 LYS A 3 19.745 3.945 5.683 1.00 0.00 H new ATOM 0 HE2 LYS A 3 18.082 2.797 7.948 1.00 0.00 H new ATOM 0 HE3 LYS A 3 19.414 3.896 8.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 17.360 5.108 8.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 18.328 5.522 6.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 17.017 4.462 6.574 1.00 0.00 H new ATOM 54 N ILE A 4 14.786 0.831 5.377 1.00 0.00 N ATOM 55 CA ILE A 4 13.745 0.237 4.543 1.00 0.00 C ATOM 56 C ILE A 4 13.707 0.891 3.167 1.00 0.00 C ATOM 57 O ILE A 4 13.366 2.067 3.037 1.00 0.00 O ATOM 58 CB ILE A 4 12.340 0.350 5.189 1.00 0.00 C ATOM 59 CG1 ILE A 4 12.410 1.046 6.551 1.00 0.00 C ATOM 60 CG2 ILE A 4 11.706 -1.027 5.329 1.00 0.00 C ATOM 61 CD1 ILE A 4 12.555 2.549 6.455 1.00 0.00 C ATOM 0 H ILE A 4 14.682 1.834 5.532 1.00 0.00 H new ATOM 0 HA ILE A 4 13.998 -0.819 4.444 1.00 0.00 H new ATOM 0 HB ILE A 4 11.718 0.958 4.532 1.00 0.00 H new ATOM 0 HG12 ILE A 4 11.508 0.812 7.117 1.00 0.00 H new ATOM 0 HG13 ILE A 4 13.252 0.643 7.113 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.720 -0.929 5.784 1.00 0.00 H new ATOM 0 HG22 ILE A 4 11.607 -1.484 4.344 1.00 0.00 H new ATOM 0 HG23 ILE A 4 12.336 -1.655 5.959 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.598 2.975 7.457 1.00 0.00 H new ATOM 0 HD12 ILE A 4 13.471 2.793 5.917 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.700 2.964 5.921 1.00 0.00 H new ATOM 73 N ASN A 5 14.054 0.121 2.141 1.00 0.00 N ATOM 74 CA ASN A 5 14.049 0.626 0.774 1.00 0.00 C ATOM 75 C ASN A 5 12.640 0.570 0.195 1.00 0.00 C ATOM 76 O ASN A 5 11.884 -0.354 0.485 1.00 0.00 O ATOM 77 CB ASN A 5 15.010 -0.185 -0.097 1.00 0.00 C ATOM 78 CG ASN A 5 15.793 0.684 -1.060 1.00 0.00 C ATOM 79 OD1 ASN A 5 15.842 0.415 -2.260 1.00 0.00 O ATOM 80 ND2 ASN A 5 16.413 1.737 -0.537 1.00 0.00 N ATOM 0 H ASN A 5 14.342 -0.853 2.230 1.00 0.00 H new ATOM 0 HA ASN A 5 14.382 1.664 0.787 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.704 -0.729 0.543 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.446 -0.929 -0.660 1.00 0.00 H new ATOM 0 HD21 ASN A 5 16.956 2.359 -1.136 1.00 0.00 H new ATOM 0 HD22 ASN A 5 16.346 1.923 0.464 1.00 0.00 H new ATOM 87 N PRO A 6 12.264 1.558 -0.637 1.00 0.00 N ATOM 88 CA PRO A 6 10.932 1.612 -1.249 1.00 0.00 C ATOM 89 C PRO A 6 10.458 0.255 -1.764 1.00 0.00 C ATOM 90 O PRO A 6 9.257 0.010 -1.876 1.00 0.00 O ATOM 91 CB PRO A 6 11.133 2.586 -2.407 1.00 0.00 C ATOM 92 CG PRO A 6 12.195 3.516 -1.931 1.00 0.00 C ATOM 93 CD PRO A 6 13.104 2.702 -1.044 1.00 0.00 C ATOM 0 HA PRO A 6 10.165 1.914 -0.536 1.00 0.00 H new ATOM 0 HB2 PRO A 6 11.438 2.066 -3.315 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.212 3.121 -2.640 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.747 3.938 -2.771 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.762 4.352 -1.382 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.996 2.374 -1.578 1.00 0.00 H new ATOM 0 HD3 PRO A 6 13.442 3.277 -0.182 1.00 0.00 H new ATOM 101 N ASP A 7 11.405 -0.624 -2.076 1.00 0.00 N ATOM 102 CA ASP A 7 11.078 -1.953 -2.578 1.00 0.00 C ATOM 103 C ASP A 7 10.371 -2.797 -1.516 1.00 0.00 C ATOM 104 O ASP A 7 9.707 -3.781 -1.842 1.00 0.00 O ATOM 105 CB ASP A 7 12.346 -2.667 -3.046 1.00 0.00 C ATOM 106 CG ASP A 7 12.771 -2.240 -4.436 1.00 0.00 C ATOM 107 OD1 ASP A 7 13.992 -2.200 -4.698 1.00 0.00 O ATOM 108 OD2 ASP A 7 11.884 -1.946 -5.265 1.00 0.00 O ATOM 0 H ASP A 7 12.405 -0.440 -1.990 1.00 0.00 H new ATOM 0 HA ASP A 7 10.397 -1.830 -3.420 1.00 0.00 H new ATOM 0 HB2 ASP A 7 13.154 -2.464 -2.344 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.178 -3.744 -3.035 1.00 0.00 H new ATOM 113 N TRP A 8 10.517 -2.418 -0.246 1.00 0.00 N ATOM 114 CA TRP A 8 9.888 -3.163 0.841 1.00 0.00 C ATOM 115 C TRP A 8 8.369 -3.027 0.791 1.00 0.00 C ATOM 116 O TRP A 8 7.645 -4.023 0.805 1.00 0.00 O ATOM 117 CB TRP A 8 10.430 -2.699 2.207 1.00 0.00 C ATOM 118 CG TRP A 8 9.689 -1.540 2.816 1.00 0.00 C ATOM 119 CD1 TRP A 8 9.975 -0.210 2.684 1.00 0.00 C ATOM 120 CD2 TRP A 8 8.540 -1.616 3.666 1.00 0.00 C ATOM 121 NE1 TRP A 8 9.070 0.540 3.393 1.00 0.00 N ATOM 122 CE2 TRP A 8 8.179 -0.299 4.005 1.00 0.00 C ATOM 123 CE3 TRP A 8 7.780 -2.671 4.170 1.00 0.00 C ATOM 124 CZ2 TRP A 8 7.092 -0.012 4.826 1.00 0.00 C ATOM 125 CZ3 TRP A 8 6.702 -2.388 4.984 1.00 0.00 C ATOM 126 CH2 TRP A 8 6.365 -1.067 5.306 1.00 0.00 C ATOM 0 H TRP A 8 11.060 -1.608 0.052 1.00 0.00 H new ATOM 0 HA TRP A 8 10.137 -4.216 0.713 1.00 0.00 H new ATOM 0 HB2 TRP A 8 10.396 -3.539 2.901 1.00 0.00 H new ATOM 0 HB3 TRP A 8 11.478 -2.423 2.092 1.00 0.00 H new ATOM 0 HD1 TRP A 8 10.794 0.192 2.106 1.00 0.00 H new ATOM 0 HE1 TRP A 8 9.063 1.558 3.454 1.00 0.00 H new ATOM 0 HE3 TRP A 8 8.031 -3.693 3.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.832 1.006 5.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.108 -3.199 5.379 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.515 -0.878 5.945 1.00 0.00 H new ATOM 137 N ALA A 9 7.891 -1.790 0.728 1.00 0.00 N ATOM 138 CA ALA A 9 6.461 -1.531 0.677 1.00 0.00 C ATOM 139 C ALA A 9 5.845 -2.122 -0.584 1.00 0.00 C ATOM 140 O ALA A 9 4.746 -2.676 -0.555 1.00 0.00 O ATOM 141 CB ALA A 9 6.197 -0.035 0.756 1.00 0.00 C ATOM 0 H ALA A 9 8.473 -0.953 0.711 1.00 0.00 H new ATOM 0 HA ALA A 9 5.992 -2.014 1.534 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.123 0.148 0.717 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.598 0.356 1.691 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.681 0.465 -0.083 1.00 0.00 H new ATOM 147 N LYS A 10 6.562 -2.004 -1.692 1.00 0.00 N ATOM 148 CA LYS A 10 6.084 -2.527 -2.966 1.00 0.00 C ATOM 149 C LYS A 10 6.035 -4.052 -2.959 1.00 0.00 C ATOM 150 O LYS A 10 5.447 -4.662 -3.852 1.00 0.00 O ATOM 151 CB LYS A 10 6.968 -2.037 -4.114 1.00 0.00 C ATOM 152 CG LYS A 10 6.232 -1.923 -5.441 1.00 0.00 C ATOM 153 CD LYS A 10 7.064 -2.470 -6.591 1.00 0.00 C ATOM 154 CE LYS A 10 8.159 -1.498 -6.999 1.00 0.00 C ATOM 155 NZ LYS A 10 7.821 -0.776 -8.257 1.00 0.00 N ATOM 0 H LYS A 10 7.475 -1.552 -1.736 1.00 0.00 H new ATOM 0 HA LYS A 10 5.070 -2.155 -3.114 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.383 -1.063 -3.853 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.809 -2.720 -4.232 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.289 -2.466 -5.383 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.987 -0.879 -5.633 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.510 -3.420 -6.298 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.418 -2.671 -7.445 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.320 -0.776 -6.198 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.095 -2.041 -7.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.593 -0.123 -8.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.692 -1.463 -9.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.942 -0.237 -8.123 1.00 0.00 H new ATOM 169 N ASP A 11 6.646 -4.669 -1.952 1.00 0.00 N ATOM 170 CA ASP A 11 6.652 -6.122 -1.850 1.00 0.00 C ATOM 171 C ASP A 11 5.629 -6.607 -0.825 1.00 0.00 C ATOM 172 O ASP A 11 5.423 -7.810 -0.664 1.00 0.00 O ATOM 173 CB ASP A 11 8.047 -6.624 -1.475 1.00 0.00 C ATOM 174 CG ASP A 11 9.039 -6.477 -2.612 1.00 0.00 C ATOM 175 OD1 ASP A 11 10.060 -7.197 -2.606 1.00 0.00 O ATOM 176 OD2 ASP A 11 8.796 -5.642 -3.508 1.00 0.00 O ATOM 0 H ASP A 11 7.140 -4.188 -1.200 1.00 0.00 H new ATOM 0 HA ASP A 11 6.378 -6.527 -2.824 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.408 -6.071 -0.608 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.986 -7.672 -1.182 1.00 0.00 H new ATOM 181 N ILE A 12 4.991 -5.666 -0.133 1.00 0.00 N ATOM 182 CA ILE A 12 3.994 -6.003 0.873 1.00 0.00 C ATOM 183 C ILE A 12 2.662 -5.310 0.573 1.00 0.00 C ATOM 184 O ILE A 12 2.606 -4.087 0.450 1.00 0.00 O ATOM 185 CB ILE A 12 4.484 -5.610 2.282 1.00 0.00 C ATOM 186 CG1 ILE A 12 5.707 -6.444 2.664 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.379 -5.783 3.315 1.00 0.00 C ATOM 188 CD1 ILE A 12 6.756 -5.665 3.427 1.00 0.00 C ATOM 0 H ILE A 12 5.148 -4.665 -0.252 1.00 0.00 H new ATOM 0 HA ILE A 12 3.842 -7.082 0.843 1.00 0.00 H new ATOM 0 HB ILE A 12 4.765 -4.557 2.265 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.384 -7.291 3.269 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.156 -6.851 1.758 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.753 -5.499 4.299 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.532 -5.149 3.052 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.060 -6.825 3.335 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.594 -6.320 3.665 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.107 -4.833 2.816 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.323 -5.280 4.350 1.00 0.00 H new ATOM 200 N PRO A 13 1.569 -6.088 0.447 1.00 0.00 N ATOM 201 CA PRO A 13 0.240 -5.539 0.153 1.00 0.00 C ATOM 202 C PRO A 13 -0.365 -4.796 1.339 1.00 0.00 C ATOM 203 O PRO A 13 -0.402 -5.308 2.458 1.00 0.00 O ATOM 204 CB PRO A 13 -0.590 -6.781 -0.177 1.00 0.00 C ATOM 205 CG PRO A 13 0.075 -7.886 0.567 1.00 0.00 C ATOM 206 CD PRO A 13 1.542 -7.558 0.572 1.00 0.00 C ATOM 0 HA PRO A 13 0.276 -4.803 -0.650 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.627 -6.660 0.137 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.602 -6.976 -1.249 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.312 -7.960 1.583 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.108 -8.846 0.085 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.024 -7.891 1.491 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.064 -8.040 -0.255 1.00 0.00 H new ATOM 214 N CYS A 14 -0.848 -3.588 1.076 1.00 0.00 N ATOM 215 CA CYS A 14 -1.466 -2.762 2.104 1.00 0.00 C ATOM 216 C CYS A 14 -2.775 -3.377 2.582 1.00 0.00 C ATOM 217 O CYS A 14 -3.574 -3.857 1.778 1.00 0.00 O ATOM 218 CB CYS A 14 -1.723 -1.349 1.581 1.00 0.00 C ATOM 219 SG CYS A 14 -2.315 -0.200 2.846 1.00 0.00 S ATOM 0 H CYS A 14 -0.823 -3.157 0.152 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.775 -2.709 2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.801 -0.958 1.150 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.456 -1.397 0.775 1.00 0.00 H new ATOM 224 N ARG A 15 -2.990 -3.364 3.894 1.00 0.00 N ATOM 225 CA ARG A 15 -4.207 -3.926 4.469 1.00 0.00 C ATOM 226 C ARG A 15 -5.446 -3.331 3.804 1.00 0.00 C ATOM 227 O ARG A 15 -6.516 -3.933 3.817 1.00 0.00 O ATOM 228 CB ARG A 15 -4.245 -3.664 5.975 1.00 0.00 C ATOM 229 CG ARG A 15 -3.055 -4.244 6.716 1.00 0.00 C ATOM 230 CD ARG A 15 -3.375 -4.489 8.181 1.00 0.00 C ATOM 231 NE ARG A 15 -2.179 -4.811 8.956 1.00 0.00 N ATOM 232 CZ ARG A 15 -1.306 -3.902 9.383 1.00 0.00 C ATOM 233 NH1 ARG A 15 -1.491 -2.616 9.115 1.00 0.00 N ATOM 234 NH2 ARG A 15 -0.243 -4.281 10.081 1.00 0.00 N ATOM 0 H ARG A 15 -2.341 -2.972 4.576 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.205 -5.002 4.293 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.283 -2.589 6.149 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.162 -4.086 6.387 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.755 -5.181 6.247 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.208 -3.562 6.637 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.852 -3.603 8.601 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.092 -5.306 8.264 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.003 -5.790 9.183 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.306 -2.319 8.579 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.818 -1.924 9.445 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.096 -5.268 10.290 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.427 -3.585 10.409 1.00 0.00 H new ATOM 248 N ASN A 16 -5.289 -2.154 3.208 1.00 0.00 N ATOM 249 CA ASN A 16 -6.389 -1.494 2.521 1.00 0.00 C ATOM 250 C ASN A 16 -6.859 -2.339 1.349 1.00 0.00 C ATOM 251 O ASN A 16 -8.023 -2.714 1.269 1.00 0.00 O ATOM 252 CB ASN A 16 -5.957 -0.115 2.017 1.00 0.00 C ATOM 253 CG ASN A 16 -6.407 1.007 2.926 1.00 0.00 C ATOM 254 OD1 ASN A 16 -7.364 1.722 2.624 1.00 0.00 O ATOM 255 ND2 ASN A 16 -5.717 1.171 4.044 1.00 0.00 N ATOM 0 H ASN A 16 -4.409 -1.638 3.188 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.209 -1.372 3.228 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.871 -0.090 1.926 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.364 0.046 1.019 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.971 1.913 4.696 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.931 0.555 4.253 1.00 0.00 H new ATOM 262 N ILE A 17 -5.938 -2.641 0.448 1.00 0.00 N ATOM 263 CA ILE A 17 -6.250 -3.457 -0.722 1.00 0.00 C ATOM 264 C ILE A 17 -6.610 -4.877 -0.303 1.00 0.00 C ATOM 265 O ILE A 17 -7.344 -5.579 -0.995 1.00 0.00 O ATOM 266 CB ILE A 17 -5.065 -3.529 -1.712 1.00 0.00 C ATOM 267 CG1 ILE A 17 -4.328 -2.189 -1.795 1.00 0.00 C ATOM 268 CG2 ILE A 17 -5.557 -3.948 -3.089 1.00 0.00 C ATOM 269 CD1 ILE A 17 -5.232 -1.019 -2.105 1.00 0.00 C ATOM 0 H ILE A 17 -4.967 -2.335 0.502 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.096 -2.980 -1.217 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.361 -4.276 -1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.820 -2.004 -0.848 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.557 -2.255 -2.563 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.714 -3.995 -3.778 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.028 -4.929 -3.024 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.282 -3.221 -3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.641 -0.104 -2.148 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.720 -1.181 -3.066 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.988 -0.926 -1.325 1.00 0.00 H new ATOM 281 N THR A 18 -6.063 -5.295 0.831 1.00 0.00 N ATOM 282 CA THR A 18 -6.294 -6.636 1.356 1.00 0.00 C ATOM 283 C THR A 18 -7.652 -6.758 2.056 1.00 0.00 C ATOM 284 O THR A 18 -8.374 -7.735 1.858 1.00 0.00 O ATOM 285 CB THR A 18 -5.162 -7.000 2.324 1.00 0.00 C ATOM 286 OG1 THR A 18 -3.959 -7.237 1.615 1.00 0.00 O ATOM 287 CG2 THR A 18 -5.436 -8.223 3.174 1.00 0.00 C ATOM 0 H THR A 18 -5.451 -4.720 1.410 1.00 0.00 H new ATOM 0 HA THR A 18 -6.306 -7.331 0.516 1.00 0.00 H new ATOM 0 HB THR A 18 -5.081 -6.140 2.989 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.246 -7.466 2.247 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.585 -8.409 3.829 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.328 -8.054 3.777 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.592 -9.087 2.528 1.00 0.00 H new ATOM 295 N ILE A 19 -7.977 -5.783 2.897 1.00 0.00 N ATOM 296 CA ILE A 19 -9.226 -5.800 3.652 1.00 0.00 C ATOM 297 C ILE A 19 -10.332 -5.028 2.941 1.00 0.00 C ATOM 298 O ILE A 19 -11.426 -5.548 2.721 1.00 0.00 O ATOM 299 CB ILE A 19 -9.003 -5.206 5.067 1.00 0.00 C ATOM 300 CG1 ILE A 19 -8.326 -6.236 5.968 1.00 0.00 C ATOM 301 CG2 ILE A 19 -10.305 -4.734 5.701 1.00 0.00 C ATOM 302 CD1 ILE A 19 -6.824 -6.291 5.801 1.00 0.00 C ATOM 0 H ILE A 19 -7.391 -4.967 3.074 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.542 -6.840 3.734 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.357 -4.335 4.958 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.560 -6.007 7.008 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.743 -7.221 5.757 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.101 -4.326 6.691 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.755 -3.963 5.076 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -10.992 -5.575 5.790 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.411 -7.044 6.472 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.582 -6.551 4.770 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.395 -5.318 6.040 1.00 0.00 H new ATOM 314 N TYR A 20 -10.047 -3.779 2.616 1.00 0.00 N ATOM 315 CA TYR A 20 -11.019 -2.913 1.964 1.00 0.00 C ATOM 316 C TYR A 20 -11.020 -3.094 0.448 1.00 0.00 C ATOM 317 O TYR A 20 -11.903 -2.581 -0.239 1.00 0.00 O ATOM 318 CB TYR A 20 -10.710 -1.453 2.298 1.00 0.00 C ATOM 319 CG TYR A 20 -10.328 -1.219 3.746 1.00 0.00 C ATOM 320 CD1 TYR A 20 -9.293 -0.353 4.082 1.00 0.00 C ATOM 321 CD2 TYR A 20 -11.003 -1.862 4.775 1.00 0.00 C ATOM 322 CE1 TYR A 20 -8.944 -0.136 5.401 1.00 0.00 C ATOM 323 CE2 TYR A 20 -10.659 -1.650 6.097 1.00 0.00 C ATOM 324 CZ TYR A 20 -9.630 -0.786 6.404 1.00 0.00 C ATOM 325 OH TYR A 20 -9.286 -0.572 7.719 1.00 0.00 O ATOM 0 H TYR A 20 -9.145 -3.338 2.794 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.006 -3.187 2.335 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.897 -1.109 1.658 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.582 -0.844 2.060 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.753 0.158 3.299 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.810 -2.539 4.539 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.138 0.540 5.645 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -11.194 -2.159 6.885 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.868 -1.105 8.300 1.00 0.00 H new ATOM 335 N GLY A 21 -10.024 -3.799 -0.076 1.00 0.00 N ATOM 336 CA GLY A 21 -9.940 -3.990 -1.511 1.00 0.00 C ATOM 337 C GLY A 21 -9.610 -2.696 -2.234 1.00 0.00 C ATOM 338 O GLY A 21 -9.616 -2.643 -3.464 1.00 0.00 O ATOM 0 H GLY A 21 -9.278 -4.239 0.463 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.177 -4.736 -1.734 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.887 -4.382 -1.882 1.00 0.00 H new ATOM 342 N TYR A 22 -9.326 -1.646 -1.462 1.00 0.00 N ATOM 343 CA TYR A 22 -8.999 -0.341 -2.019 1.00 0.00 C ATOM 344 C TYR A 22 -8.266 0.508 -0.987 1.00 0.00 C ATOM 345 O TYR A 22 -8.589 0.467 0.200 1.00 0.00 O ATOM 346 CB TYR A 22 -10.280 0.381 -2.453 1.00 0.00 C ATOM 347 CG TYR A 22 -11.030 1.008 -1.294 1.00 0.00 C ATOM 348 CD1 TYR A 22 -10.656 2.248 -0.792 1.00 0.00 C ATOM 349 CD2 TYR A 22 -12.095 0.351 -0.692 1.00 0.00 C ATOM 350 CE1 TYR A 22 -11.320 2.817 0.278 1.00 0.00 C ATOM 351 CE2 TYR A 22 -12.768 0.914 0.377 1.00 0.00 C ATOM 352 CZ TYR A 22 -12.376 2.146 0.858 1.00 0.00 C ATOM 353 OH TYR A 22 -13.042 2.708 1.923 1.00 0.00 O ATOM 0 H TYR A 22 -9.317 -1.679 -0.443 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.353 -0.488 -2.885 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -10.026 1.156 -3.176 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.935 -0.327 -2.961 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.831 2.777 -1.246 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -12.403 -0.615 -1.064 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -11.014 3.781 0.657 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -13.596 0.392 0.833 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.760 2.108 2.213 1.00 0.00 H new ATOM 363 N CYS A 23 -7.303 1.299 -1.440 1.00 0.00 N ATOM 364 CA CYS A 23 -6.567 2.173 -0.540 1.00 0.00 C ATOM 365 C CYS A 23 -6.722 3.628 -0.964 1.00 0.00 C ATOM 366 O CYS A 23 -5.834 4.196 -1.601 1.00 0.00 O ATOM 367 CB CYS A 23 -5.088 1.805 -0.490 1.00 0.00 C ATOM 368 SG CYS A 23 -4.184 2.653 0.827 1.00 0.00 S ATOM 0 H CYS A 23 -7.016 1.353 -2.417 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.985 2.043 0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.993 0.728 -0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.629 2.044 -1.449 1.00 0.00 H new ATOM 373 N LYS A 24 -7.851 4.230 -0.607 1.00 0.00 N ATOM 374 CA LYS A 24 -8.112 5.622 -0.952 1.00 0.00 C ATOM 375 C LYS A 24 -6.999 6.525 -0.429 1.00 0.00 C ATOM 376 O LYS A 24 -6.780 7.621 -0.945 1.00 0.00 O ATOM 377 CB LYS A 24 -9.462 6.067 -0.386 1.00 0.00 C ATOM 378 CG LYS A 24 -10.561 6.157 -1.433 1.00 0.00 C ATOM 379 CD LYS A 24 -11.890 6.559 -0.815 1.00 0.00 C ATOM 380 CE LYS A 24 -11.851 7.983 -0.284 1.00 0.00 C ATOM 381 NZ LYS A 24 -13.066 8.752 -0.670 1.00 0.00 N ATOM 0 H LYS A 24 -8.598 3.777 -0.080 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.142 5.705 -2.038 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.769 5.368 0.392 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.344 7.041 0.090 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.279 6.883 -2.196 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.668 5.194 -1.933 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.681 6.469 -1.560 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.137 5.874 -0.004 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.764 7.963 0.802 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.964 8.489 -0.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.001 9.718 -0.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.136 8.793 -1.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.911 8.284 -0.284 1.00 0.00 H new ATOM 395 N LYS A 25 -6.295 6.053 0.596 1.00 0.00 N ATOM 396 CA LYS A 25 -5.200 6.811 1.187 1.00 0.00 C ATOM 397 C LYS A 25 -3.906 6.610 0.398 1.00 0.00 C ATOM 398 O LYS A 25 -2.873 7.189 0.733 1.00 0.00 O ATOM 399 CB LYS A 25 -4.986 6.401 2.646 1.00 0.00 C ATOM 400 CG LYS A 25 -6.269 6.016 3.377 1.00 0.00 C ATOM 401 CD LYS A 25 -6.188 4.611 3.953 1.00 0.00 C ATOM 402 CE LYS A 25 -5.974 4.637 5.458 1.00 0.00 C ATOM 403 NZ LYS A 25 -7.262 4.683 6.203 1.00 0.00 N ATOM 0 H LYS A 25 -6.465 5.148 1.034 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.469 7.867 1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.295 5.559 2.678 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.510 7.225 3.178 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.458 6.728 4.180 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.113 6.079 2.690 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.106 4.069 3.724 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.371 4.068 3.478 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.412 3.753 5.760 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.370 5.505 5.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.071 4.700 7.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.788 5.539 5.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.828 3.842 5.970 1.00 0.00 H new ATOM 417 N GLU A 26 -3.963 5.791 -0.652 1.00 0.00 N ATOM 418 CA GLU A 26 -2.791 5.526 -1.481 1.00 0.00 C ATOM 419 C GLU A 26 -2.178 6.837 -1.971 1.00 0.00 C ATOM 420 O GLU A 26 -0.958 6.965 -2.070 1.00 0.00 O ATOM 421 CB GLU A 26 -3.172 4.624 -2.664 1.00 0.00 C ATOM 422 CG GLU A 26 -2.243 4.740 -3.867 1.00 0.00 C ATOM 423 CD GLU A 26 -2.598 5.907 -4.768 1.00 0.00 C ATOM 424 OE1 GLU A 26 -3.591 5.798 -5.517 1.00 0.00 O ATOM 425 OE2 GLU A 26 -1.883 6.930 -4.725 1.00 0.00 O ATOM 0 H GLU A 26 -4.808 5.301 -0.947 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.045 5.007 -0.880 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.183 3.588 -2.327 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.187 4.867 -2.979 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.216 4.854 -3.519 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.284 3.816 -4.443 1.00 0.00 H new ATOM 432 N LYS A 27 -3.035 7.812 -2.263 1.00 0.00 N ATOM 433 CA LYS A 27 -2.577 9.118 -2.726 1.00 0.00 C ATOM 434 C LYS A 27 -1.855 9.865 -1.605 1.00 0.00 C ATOM 435 O LYS A 27 -1.183 10.868 -1.844 1.00 0.00 O ATOM 436 CB LYS A 27 -3.759 9.948 -3.230 1.00 0.00 C ATOM 437 CG LYS A 27 -4.242 9.540 -4.613 1.00 0.00 C ATOM 438 CD LYS A 27 -4.120 10.682 -5.608 1.00 0.00 C ATOM 439 CE LYS A 27 -5.452 11.382 -5.820 1.00 0.00 C ATOM 440 NZ LYS A 27 -5.275 12.786 -6.284 1.00 0.00 N ATOM 0 H LYS A 27 -4.048 7.722 -2.187 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.878 8.963 -3.547 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.584 9.856 -2.524 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.472 10.999 -3.250 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.662 8.687 -4.965 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.281 9.217 -4.555 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.383 11.401 -5.250 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.754 10.298 -6.560 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.040 10.829 -6.553 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.017 11.376 -4.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.207 13.228 -6.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.736 13.321 -5.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.758 12.791 -7.186 1.00 0.00 H new ATOM 454 N GLU A 28 -1.992 9.359 -0.381 1.00 0.00 N ATOM 455 CA GLU A 28 -1.353 9.953 0.780 1.00 0.00 C ATOM 456 C GLU A 28 -0.055 9.221 1.078 1.00 0.00 C ATOM 457 O GLU A 28 0.300 8.271 0.382 1.00 0.00 O ATOM 458 CB GLU A 28 -2.283 9.893 1.993 1.00 0.00 C ATOM 459 CG GLU A 28 -3.708 10.325 1.688 1.00 0.00 C ATOM 460 CD GLU A 28 -4.449 10.802 2.923 1.00 0.00 C ATOM 461 OE1 GLU A 28 -5.658 10.515 3.037 1.00 0.00 O ATOM 462 OE2 GLU A 28 -3.818 11.464 3.774 1.00 0.00 O ATOM 0 H GLU A 28 -2.547 8.529 -0.172 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.135 10.999 0.567 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.296 8.874 2.381 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.880 10.529 2.781 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.691 11.125 0.947 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.250 9.490 1.243 1.00 0.00 H new ATOM 469 N GLY A 29 0.656 9.664 2.105 1.00 0.00 N ATOM 470 CA GLY A 29 1.911 9.028 2.462 1.00 0.00 C ATOM 471 C GLY A 29 1.757 7.581 2.919 1.00 0.00 C ATOM 472 O GLY A 29 2.600 7.079 3.663 1.00 0.00 O ATOM 0 H GLY A 29 0.389 10.450 2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.581 9.059 1.603 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.386 9.602 3.257 1.00 0.00 H new ATOM 476 N CYS A 30 0.696 6.899 2.479 1.00 0.00 N ATOM 477 CA CYS A 30 0.480 5.509 2.861 1.00 0.00 C ATOM 478 C CYS A 30 1.566 4.613 2.272 1.00 0.00 C ATOM 479 O CYS A 30 1.890 4.718 1.089 1.00 0.00 O ATOM 480 CB CYS A 30 -0.890 5.029 2.382 1.00 0.00 C ATOM 481 SG CYS A 30 -1.528 3.604 3.293 1.00 0.00 S ATOM 0 H CYS A 30 -0.019 7.286 1.863 1.00 0.00 H new ATOM 0 HA CYS A 30 0.521 5.450 3.949 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.602 5.850 2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.825 4.772 1.325 1.00 0.00 H new ATOM 486 N PRO A 31 2.147 3.716 3.087 1.00 0.00 N ATOM 487 CA PRO A 31 3.196 2.809 2.631 1.00 0.00 C ATOM 488 C PRO A 31 2.631 1.574 1.940 1.00 0.00 C ATOM 489 O PRO A 31 1.553 1.103 2.293 1.00 0.00 O ATOM 490 CB PRO A 31 3.894 2.419 3.931 1.00 0.00 C ATOM 491 CG PRO A 31 2.815 2.459 4.961 1.00 0.00 C ATOM 492 CD PRO A 31 1.832 3.515 4.516 1.00 0.00 C ATOM 0 HA PRO A 31 3.852 3.271 1.893 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.339 1.426 3.860 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.699 3.113 4.173 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.327 1.488 5.049 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.225 2.700 5.942 1.00 0.00 H new ATOM 0 HD2 PRO A 31 0.802 3.186 4.655 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.952 4.437 5.085 1.00 0.00 H new ATOM 500 N PHE A 32 3.381 1.070 0.955 1.00 0.00 N ATOM 501 CA PHE A 32 3.017 -0.119 0.170 1.00 0.00 C ATOM 502 C PHE A 32 2.610 0.266 -1.244 1.00 0.00 C ATOM 503 O PHE A 32 2.204 1.398 -1.498 1.00 0.00 O ATOM 504 CB PHE A 32 1.894 -0.936 0.824 1.00 0.00 C ATOM 505 CG PHE A 32 2.281 -1.512 2.154 1.00 0.00 C ATOM 506 CD1 PHE A 32 3.484 -2.174 2.299 1.00 0.00 C ATOM 507 CD2 PHE A 32 1.452 -1.385 3.256 1.00 0.00 C ATOM 508 CE1 PHE A 32 3.861 -2.700 3.518 1.00 0.00 C ATOM 509 CE2 PHE A 32 1.819 -1.911 4.480 1.00 0.00 C ATOM 510 CZ PHE A 32 3.026 -2.570 4.612 1.00 0.00 C ATOM 0 H PHE A 32 4.272 1.481 0.675 1.00 0.00 H new ATOM 0 HA PHE A 32 3.908 -0.746 0.134 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.018 -0.300 0.952 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.605 -1.746 0.154 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.139 -2.282 1.447 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.508 -0.869 3.158 1.00 0.00 H new ATOM 0 HE1 PHE A 32 4.807 -3.212 3.617 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.163 -1.807 5.332 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.316 -2.982 5.567 1.00 0.00 H new ATOM 520 N LYS A 33 2.720 -0.686 -2.162 1.00 0.00 N ATOM 521 CA LYS A 33 2.351 -0.440 -3.550 1.00 0.00 C ATOM 522 C LYS A 33 0.875 -0.741 -3.759 1.00 0.00 C ATOM 523 O LYS A 33 0.468 -1.902 -3.801 1.00 0.00 O ATOM 524 CB LYS A 33 3.204 -1.282 -4.498 1.00 0.00 C ATOM 525 CG LYS A 33 2.939 -1.001 -5.969 1.00 0.00 C ATOM 526 CD LYS A 33 1.918 -1.965 -6.550 1.00 0.00 C ATOM 527 CE LYS A 33 2.484 -3.372 -6.673 1.00 0.00 C ATOM 528 NZ LYS A 33 3.670 -3.417 -7.571 1.00 0.00 N ATOM 0 H LYS A 33 3.059 -1.629 -1.973 1.00 0.00 H new ATOM 0 HA LYS A 33 2.533 0.611 -3.773 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.257 -1.098 -4.286 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.018 -2.338 -4.299 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.581 0.022 -6.085 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.872 -1.078 -6.528 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.031 -1.983 -5.916 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.601 -1.612 -7.531 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.763 -3.739 -5.685 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.713 -4.041 -7.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.548 -4.177 -8.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.767 -2.506 -8.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.525 -3.599 -7.008 1.00 0.00 H new ATOM 542 N HIS A 34 0.078 0.311 -3.884 1.00 0.00 N ATOM 543 CA HIS A 34 -1.355 0.157 -4.083 1.00 0.00 C ATOM 544 C HIS A 34 -1.718 0.369 -5.548 1.00 0.00 C ATOM 545 O HIS A 34 -2.199 1.437 -5.931 1.00 0.00 O ATOM 546 CB HIS A 34 -2.127 1.147 -3.202 1.00 0.00 C ATOM 547 CG HIS A 34 -1.528 1.351 -1.841 1.00 0.00 C ATOM 548 ND1 HIS A 34 -0.309 1.959 -1.617 1.00 0.00 N ATOM 549 CD2 HIS A 34 -2.011 1.022 -0.615 1.00 0.00 C ATOM 550 CE1 HIS A 34 -0.093 1.976 -0.292 1.00 0.00 C ATOM 551 NE2 HIS A 34 -1.096 1.422 0.359 1.00 0.00 N ATOM 0 H HIS A 34 0.399 1.279 -3.851 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.632 -0.858 -3.798 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.178 2.109 -3.713 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.151 0.793 -3.087 1.00 0.00 H new ATOM 0 HD1 HIS A 34 0.317 2.330 -2.332 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.953 0.529 -0.425 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.787 2.389 0.178 1.00 0.00 H new ATOM 559 N SER A 35 -1.484 -0.653 -6.363 1.00 0.00 N ATOM 560 CA SER A 35 -1.787 -0.580 -7.789 1.00 0.00 C ATOM 561 C SER A 35 -3.272 -0.315 -8.016 1.00 0.00 C ATOM 562 O SER A 35 -4.128 -0.943 -7.391 1.00 0.00 O ATOM 563 CB SER A 35 -1.375 -1.878 -8.486 1.00 0.00 C ATOM 564 OG SER A 35 -2.319 -2.908 -8.247 1.00 0.00 O ATOM 0 H SER A 35 -1.085 -1.542 -6.062 1.00 0.00 H new ATOM 0 HA SER A 35 -1.220 0.248 -8.215 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.284 -1.705 -9.558 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.393 -2.190 -8.129 1.00 0.00 H new ATOM 0 HG SER A 35 -2.033 -3.726 -8.705 1.00 0.00 H new ATOM 570 N ASP A 36 -3.571 0.617 -8.914 1.00 0.00 N ATOM 571 CA ASP A 36 -4.953 0.966 -9.223 1.00 0.00 C ATOM 572 C ASP A 36 -5.434 0.230 -10.470 1.00 0.00 C ATOM 573 O ASP A 36 -4.986 0.511 -11.581 1.00 0.00 O ATOM 574 CB ASP A 36 -5.087 2.476 -9.425 1.00 0.00 C ATOM 575 CG ASP A 36 -6.498 2.970 -9.176 1.00 0.00 C ATOM 576 OD1 ASP A 36 -6.699 3.727 -8.203 1.00 0.00 O ATOM 577 OD2 ASP A 36 -7.403 2.601 -9.955 1.00 0.00 O ATOM 0 H ASP A 36 -2.875 1.145 -9.441 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.575 0.663 -8.381 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.401 2.992 -8.753 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.790 2.731 -10.442 1.00 0.00 H new ATOM 582 N ASN A 37 -6.353 -0.712 -10.278 1.00 0.00 N ATOM 583 CA ASN A 37 -6.898 -1.489 -11.385 1.00 0.00 C ATOM 584 C ASN A 37 -5.807 -2.307 -12.069 1.00 0.00 C ATOM 585 O ASN A 37 -4.822 -1.757 -12.564 1.00 0.00 O ATOM 586 CB ASN A 37 -7.572 -0.565 -12.401 1.00 0.00 C ATOM 587 CG ASN A 37 -8.419 -1.326 -13.403 1.00 0.00 C ATOM 588 OD1 ASN A 37 -9.564 -1.681 -13.121 1.00 0.00 O ATOM 589 ND2 ASN A 37 -7.860 -1.579 -14.579 1.00 0.00 N ATOM 0 H ASN A 37 -6.736 -0.955 -9.364 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.640 -2.177 -10.980 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.197 0.155 -11.874 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -6.809 0.004 -12.932 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.382 -2.087 -15.293 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.908 -1.266 -14.769 1.00 0.00 H new ATOM 596 N THR A 38 -5.988 -3.623 -12.092 1.00 0.00 N ATOM 597 CA THR A 38 -5.019 -4.518 -12.715 1.00 0.00 C ATOM 598 C THR A 38 -5.583 -5.123 -13.996 1.00 0.00 C ATOM 599 O THR A 38 -6.792 -5.314 -14.126 1.00 0.00 O ATOM 600 CB THR A 38 -4.623 -5.631 -11.744 1.00 0.00 C ATOM 601 OG1 THR A 38 -4.495 -5.126 -10.427 1.00 0.00 O ATOM 602 CG2 THR A 38 -3.318 -6.306 -12.107 1.00 0.00 C ATOM 0 H THR A 38 -6.797 -4.094 -11.686 1.00 0.00 H new ATOM 0 HA THR A 38 -4.134 -3.934 -12.968 1.00 0.00 H new ATOM 0 HB THR A 38 -5.424 -6.368 -11.808 1.00 0.00 H new ATOM 0 HG1 THR A 38 -4.243 -5.854 -9.821 1.00 0.00 H new ATOM 0 HG21 THR A 38 -3.096 -7.085 -11.378 1.00 0.00 H new ATOM 0 HG22 THR A 38 -3.402 -6.750 -13.099 1.00 0.00 H new ATOM 0 HG23 THR A 38 -2.515 -5.569 -12.106 1.00 0.00 H new ATOM 610 N THR A 39 -4.698 -5.423 -14.941 1.00 0.00 N ATOM 611 CA THR A 39 -5.106 -6.008 -16.215 1.00 0.00 C ATOM 612 C THR A 39 -4.412 -7.346 -16.446 1.00 0.00 C ATOM 613 O THR A 39 -5.036 -8.314 -16.882 1.00 0.00 O ATOM 614 CB THR A 39 -4.790 -5.050 -17.364 1.00 0.00 C ATOM 615 OG1 THR A 39 -3.390 -4.923 -17.540 1.00 0.00 O ATOM 616 CG2 THR A 39 -5.355 -3.661 -17.158 1.00 0.00 C ATOM 0 H THR A 39 -3.694 -5.271 -14.849 1.00 0.00 H new ATOM 0 HA THR A 39 -6.182 -6.179 -16.180 1.00 0.00 H new ATOM 0 HB THR A 39 -5.261 -5.489 -18.244 1.00 0.00 H new ATOM 0 HG1 THR A 39 -3.208 -4.308 -18.281 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.094 -3.032 -18.009 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.440 -3.719 -17.068 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.938 -3.230 -16.248 1.00 0.00 H new ATOM 624 N ALA A 40 -3.117 -7.393 -16.150 1.00 0.00 N ATOM 625 CA ALA A 40 -2.337 -8.613 -16.325 1.00 0.00 C ATOM 626 C ALA A 40 -2.915 -9.759 -15.501 1.00 0.00 C ATOM 627 O ALA A 40 -3.006 -9.673 -14.276 1.00 0.00 O ATOM 628 CB ALA A 40 -0.885 -8.367 -15.944 1.00 0.00 C ATOM 0 H ALA A 40 -2.586 -6.601 -15.788 1.00 0.00 H new ATOM 0 HA ALA A 40 -2.384 -8.898 -17.376 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.313 -9.285 -16.079 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -0.470 -7.584 -16.579 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.830 -8.055 -14.901 1.00 0.00 H new ATOM 634 N THR A 41 -3.304 -10.832 -16.183 1.00 0.00 N ATOM 635 CA THR A 41 -3.873 -11.996 -15.515 1.00 0.00 C ATOM 636 C THR A 41 -2.785 -12.819 -14.832 1.00 0.00 C ATOM 637 O THR A 41 -3.071 -13.411 -13.770 1.00 0.00 O ATOM 638 CB THR A 41 -4.630 -12.866 -16.519 1.00 0.00 C ATOM 639 OG1 THR A 41 -5.015 -14.095 -15.930 1.00 0.00 O ATOM 640 CG2 THR A 41 -3.824 -13.185 -17.760 1.00 0.00 C ATOM 641 OXT THR A 41 -1.657 -12.864 -15.364 1.00 0.00 O ATOM 0 H THR A 41 -3.235 -10.919 -17.197 1.00 0.00 H new ATOM 0 HA THR A 41 -4.568 -11.642 -14.753 1.00 0.00 H new ATOM 0 HB THR A 41 -5.501 -12.279 -16.810 1.00 0.00 H new ATOM 0 HG1 THR A 41 -5.499 -14.636 -16.588 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.419 -13.805 -18.431 1.00 0.00 H new ATOM 0 HG22 THR A 41 -3.554 -12.258 -18.266 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.918 -13.722 -17.478 1.00 0.00 H new TER 649 THR A 41 HETATM 650 ZN ZN A 42 -2.289 1.959 1.923 1.00 0.00 ZN