USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 316 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+ -101:sc= 0.0232 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.831 K(o=-0.83,f=-4.5!) USER MOD Single : A 14 HIS : no HE2:sc= -0.562 K(o=-0.56,f=-5.3!) USER MOD Single : A 25 LYS NZ :NH3+ 149:sc= -0.197 (180deg=-0.704) USER MOD Single : A 29 SER OG : rot 180:sc= -1.96 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot -90:sc= -2.25! USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 24:sc= 0.176 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -14.390 3.359 9.465 1.00 1.00 N ATOM 2 CA GLU A 1 -13.218 3.391 10.377 1.00 1.00 C ATOM 3 C GLU A 1 -11.997 3.992 9.688 1.00 1.00 C ATOM 4 O GLU A 1 -11.819 3.844 8.480 1.00 1.00 O ATOM 5 CB GLU A 1 -12.915 1.965 10.830 1.00 1.00 C ATOM 6 CG GLU A 1 -11.756 1.864 11.803 1.00 1.00 C ATOM 7 CD GLU A 1 -11.856 2.859 12.944 1.00 1.00 C ATOM 8 OE1 GLU A 1 -12.932 2.937 13.571 1.00 1.00 O ATOM 9 OE2 GLU A 1 -10.856 3.557 13.209 1.00 1.00 O ATOM 0 H1 GLU A 1 -15.027 4.150 9.690 1.00 1.00 H new ATOM 0 H2 GLU A 1 -14.066 3.445 8.480 1.00 1.00 H new ATOM 0 H3 GLU A 1 -14.899 2.460 9.585 1.00 1.00 H new ATOM 0 HA GLU A 1 -13.453 4.019 11.237 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -13.806 1.545 11.296 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -12.696 1.354 9.954 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -11.717 0.854 12.211 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -10.822 2.027 11.266 1.00 1.00 H new ATOM 18 N ASP A 2 -11.164 4.679 10.466 1.00 1.00 N ATOM 19 CA ASP A 2 -9.962 5.304 9.931 1.00 1.00 C ATOM 20 C ASP A 2 -8.956 4.258 9.468 1.00 1.00 C ATOM 21 O ASP A 2 -7.938 4.026 10.121 1.00 1.00 O ATOM 22 CB ASP A 2 -9.326 6.210 10.985 1.00 1.00 C ATOM 23 CG ASP A 2 -10.300 7.235 11.533 1.00 1.00 C ATOM 24 OD1 ASP A 2 -11.304 6.826 12.153 1.00 1.00 O ATOM 25 OD2 ASP A 2 -10.059 8.446 11.344 1.00 1.00 O ATOM 0 H ASP A 2 -11.301 4.816 11.467 1.00 1.00 H new ATOM 0 HA ASP A 2 -10.250 5.904 9.068 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -8.947 5.599 11.804 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -8.470 6.724 10.549 1.00 1.00 H new ATOM 30 N CYS A 3 -9.244 3.628 8.334 1.00 1.00 N ATOM 31 CA CYS A 3 -8.362 2.609 7.780 1.00 1.00 C ATOM 32 C CYS A 3 -7.065 3.231 7.282 1.00 1.00 C ATOM 33 O CYS A 3 -7.012 4.428 6.990 1.00 1.00 O ATOM 34 CB CYS A 3 -9.064 1.873 6.636 1.00 1.00 C ATOM 35 SG CYS A 3 -9.259 0.086 6.923 1.00 1.00 S ATOM 0 H CYS A 3 -10.082 3.806 7.781 1.00 1.00 H new ATOM 0 HA CYS A 3 -8.121 1.896 8.569 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -10.048 2.316 6.481 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -8.498 2.024 5.717 1.00 1.00 H new ATOM 40 N ILE A 4 -6.014 2.420 7.187 1.00 1.00 N ATOM 41 CA ILE A 4 -4.723 2.901 6.723 1.00 1.00 C ATOM 42 C ILE A 4 -4.763 3.231 5.229 1.00 1.00 C ATOM 43 O ILE A 4 -5.001 2.354 4.400 1.00 1.00 O ATOM 44 CB ILE A 4 -3.618 1.869 7.002 1.00 1.00 C ATOM 45 CG1 ILE A 4 -2.272 2.342 6.442 1.00 1.00 C ATOM 46 CG2 ILE A 4 -4.003 0.525 6.417 1.00 1.00 C ATOM 47 CD1 ILE A 4 -1.204 2.508 7.502 1.00 1.00 C ATOM 0 H ILE A 4 -6.035 1.429 7.426 1.00 1.00 H new ATOM 0 HA ILE A 4 -4.496 3.813 7.275 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.509 1.761 8.081 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -1.925 1.626 5.697 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -2.415 3.293 5.929 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -3.214 -0.199 6.620 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -4.934 0.184 6.870 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -4.138 0.622 5.340 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -0.278 2.845 7.036 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -1.530 3.246 8.235 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -1.034 1.553 7.999 1.00 1.00 H new ATOM 59 N PRO A 5 -4.535 4.509 4.870 1.00 1.00 N ATOM 60 CA PRO A 5 -4.555 4.954 3.471 1.00 1.00 C ATOM 61 C PRO A 5 -3.627 4.136 2.575 1.00 1.00 C ATOM 62 O PRO A 5 -2.850 3.310 3.052 1.00 1.00 O ATOM 63 CB PRO A 5 -4.074 6.406 3.550 1.00 1.00 C ATOM 64 CG PRO A 5 -4.382 6.840 4.935 1.00 1.00 C ATOM 65 CD PRO A 5 -4.253 5.622 5.797 1.00 1.00 C ATOM 0 HA PRO A 5 -5.545 4.838 3.029 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -3.007 6.480 3.342 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -4.585 7.031 2.818 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -3.694 7.621 5.260 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -5.388 7.256 4.997 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -3.256 5.541 6.229 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -4.960 5.641 6.627 1.00 1.00 H new ATOM 73 N LYS A 6 -3.727 4.377 1.272 1.00 1.00 N ATOM 74 CA LYS A 6 -2.914 3.678 0.285 1.00 1.00 C ATOM 75 C LYS A 6 -1.581 4.391 0.073 1.00 1.00 C ATOM 76 O LYS A 6 -1.187 4.670 -1.057 1.00 1.00 O ATOM 77 CB LYS A 6 -3.674 3.594 -1.033 1.00 1.00 C ATOM 78 CG LYS A 6 -3.941 4.953 -1.651 1.00 1.00 C ATOM 79 CD LYS A 6 -4.766 4.835 -2.921 1.00 1.00 C ATOM 80 CE LYS A 6 -5.551 6.108 -3.199 1.00 1.00 C ATOM 81 NZ LYS A 6 -6.534 5.924 -4.302 1.00 1.00 N ATOM 0 H LYS A 6 -4.371 5.059 0.872 1.00 1.00 H new ATOM 0 HA LYS A 6 -2.707 2.673 0.653 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -3.104 2.987 -1.736 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -4.623 3.084 -0.867 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -4.465 5.584 -0.933 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.994 5.444 -1.875 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -4.109 4.621 -3.764 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -5.454 3.995 -2.832 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -6.074 6.417 -2.294 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -4.861 6.911 -3.458 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -7.048 6.814 -4.461 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -6.033 5.654 -5.172 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -7.208 5.175 -4.045 1.00 1.00 H new ATOM 95 N TRP A 7 -0.890 4.686 1.164 1.00 1.00 N ATOM 96 CA TRP A 7 0.388 5.377 1.085 1.00 1.00 C ATOM 97 C TRP A 7 1.318 4.941 2.211 1.00 1.00 C ATOM 98 O TRP A 7 2.168 5.712 2.656 1.00 1.00 O ATOM 99 CB TRP A 7 0.178 6.891 1.143 1.00 1.00 C ATOM 100 CG TRP A 7 -0.129 7.501 -0.191 1.00 1.00 C ATOM 101 CD1 TRP A 7 -1.279 7.362 -0.909 1.00 1.00 C ATOM 102 CD2 TRP A 7 0.724 8.349 -0.964 1.00 1.00 C ATOM 103 NE1 TRP A 7 -1.192 8.070 -2.079 1.00 1.00 N ATOM 104 CE2 TRP A 7 0.029 8.686 -2.135 1.00 1.00 C ATOM 105 CE3 TRP A 7 2.012 8.860 -0.777 1.00 1.00 C ATOM 106 CZ2 TRP A 7 0.575 9.507 -3.116 1.00 1.00 C ATOM 107 CZ3 TRP A 7 2.553 9.675 -1.753 1.00 1.00 C ATOM 108 CH2 TRP A 7 1.834 9.992 -2.908 1.00 1.00 C ATOM 0 H TRP A 7 -1.192 4.459 2.111 1.00 1.00 H new ATOM 0 HA TRP A 7 0.852 5.115 0.134 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -0.638 7.111 1.831 1.00 1.00 H new ATOM 0 HB3 TRP A 7 1.074 7.359 1.551 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -2.134 6.779 -0.601 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -1.919 8.128 -2.792 1.00 1.00 H new ATOM 0 HE3 TRP A 7 2.574 8.622 0.114 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 0.022 9.752 -4.011 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 3.548 10.073 -1.621 1.00 1.00 H new ATOM 0 HH2 TRP A 7 2.283 10.634 -3.651 1.00 1.00 H new ATOM 119 N LYS A 8 1.155 3.706 2.664 1.00 1.00 N ATOM 120 CA LYS A 8 1.984 3.171 3.734 1.00 1.00 C ATOM 121 C LYS A 8 2.806 1.992 3.226 1.00 1.00 C ATOM 122 O LYS A 8 2.306 1.150 2.479 1.00 1.00 O ATOM 123 CB LYS A 8 1.106 2.745 4.910 1.00 1.00 C ATOM 124 CG LYS A 8 1.870 2.579 6.210 1.00 1.00 C ATOM 125 CD LYS A 8 2.436 1.182 6.338 1.00 1.00 C ATOM 126 CE LYS A 8 3.100 0.968 7.688 1.00 1.00 C ATOM 127 NZ LYS A 8 4.436 1.619 7.759 1.00 1.00 N ATOM 0 H LYS A 8 0.455 3.055 2.307 1.00 1.00 H new ATOM 0 HA LYS A 8 2.670 3.947 4.073 1.00 1.00 H new ATOM 0 HB2 LYS A 8 0.320 3.486 5.053 1.00 1.00 H new ATOM 0 HB3 LYS A 8 0.615 1.803 4.664 1.00 1.00 H new ATOM 0 HG2 LYS A 8 2.680 3.308 6.255 1.00 1.00 H new ATOM 0 HG3 LYS A 8 1.209 2.785 7.052 1.00 1.00 H new ATOM 0 HD2 LYS A 8 1.638 0.452 6.205 1.00 1.00 H new ATOM 0 HD3 LYS A 8 3.162 1.009 5.544 1.00 1.00 H new ATOM 0 HE2 LYS A 8 2.460 1.367 8.475 1.00 1.00 H new ATOM 0 HE3 LYS A 8 3.207 -0.101 7.875 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 4.855 1.450 8.695 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 5.056 1.221 7.025 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 4.332 2.642 7.606 1.00 1.00 H new ATOM 141 N GLY A 9 4.073 1.943 3.628 1.00 1.00 N ATOM 142 CA GLY A 9 4.952 0.873 3.198 1.00 1.00 C ATOM 143 C GLY A 9 4.345 -0.498 3.402 1.00 1.00 C ATOM 144 O GLY A 9 3.626 -0.730 4.372 1.00 1.00 O ATOM 0 H GLY A 9 4.507 2.629 4.246 1.00 1.00 H new ATOM 0 HA2 GLY A 9 5.191 1.007 2.143 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.891 0.936 3.748 1.00 1.00 H new ATOM 148 N CYS A 10 4.641 -1.410 2.484 1.00 1.00 N ATOM 149 CA CYS A 10 4.118 -2.771 2.571 1.00 1.00 C ATOM 150 C CYS A 10 5.218 -3.781 2.903 1.00 1.00 C ATOM 151 O CYS A 10 4.983 -4.987 2.892 1.00 1.00 O ATOM 152 CB CYS A 10 3.420 -3.171 1.264 1.00 1.00 C ATOM 153 SG CYS A 10 4.221 -2.541 -0.241 1.00 1.00 S ATOM 0 H CYS A 10 5.237 -1.235 1.675 1.00 1.00 H new ATOM 0 HA CYS A 10 3.390 -2.784 3.383 1.00 1.00 H new ATOM 0 HB2 CYS A 10 3.376 -4.259 1.209 1.00 1.00 H new ATOM 0 HB3 CYS A 10 2.392 -2.811 1.291 1.00 1.00 H new ATOM 158 N VAL A 11 6.416 -3.287 3.208 1.00 1.00 N ATOM 159 CA VAL A 11 7.535 -4.162 3.551 1.00 1.00 C ATOM 160 C VAL A 11 7.219 -4.966 4.807 1.00 1.00 C ATOM 161 O VAL A 11 6.645 -4.438 5.760 1.00 1.00 O ATOM 162 CB VAL A 11 8.832 -3.363 3.775 1.00 1.00 C ATOM 163 CG1 VAL A 11 10.011 -4.300 3.990 1.00 1.00 C ATOM 164 CG2 VAL A 11 9.092 -2.426 2.606 1.00 1.00 C ATOM 0 H VAL A 11 6.636 -2.291 3.225 1.00 1.00 H new ATOM 0 HA VAL A 11 7.685 -4.838 2.709 1.00 1.00 H new ATOM 0 HB VAL A 11 8.711 -2.759 4.675 1.00 1.00 H new ATOM 0 HG11 VAL A 11 10.917 -3.715 4.146 1.00 1.00 H new ATOM 0 HG12 VAL A 11 9.826 -4.923 4.865 1.00 1.00 H new ATOM 0 HG13 VAL A 11 10.136 -4.935 3.113 1.00 1.00 H new ATOM 0 HG21 VAL A 11 10.013 -1.870 2.783 1.00 1.00 H new ATOM 0 HG22 VAL A 11 9.189 -3.007 1.689 1.00 1.00 H new ATOM 0 HG23 VAL A 11 8.260 -1.728 2.507 1.00 1.00 H new ATOM 174 N ASN A 12 7.578 -6.247 4.797 1.00 1.00 N ATOM 175 CA ASN A 12 7.312 -7.123 5.928 1.00 1.00 C ATOM 176 C ASN A 12 5.823 -7.364 6.045 1.00 1.00 C ATOM 177 O ASN A 12 5.120 -6.668 6.777 1.00 1.00 O ATOM 178 CB ASN A 12 7.863 -6.529 7.227 1.00 1.00 C ATOM 179 CG ASN A 12 7.643 -7.439 8.419 1.00 1.00 C ATOM 180 OD1 ASN A 12 7.076 -8.526 8.290 1.00 1.00 O ATOM 181 ND2 ASN A 12 8.093 -7.002 9.590 1.00 1.00 N ATOM 0 H ASN A 12 8.054 -6.699 4.016 1.00 1.00 H new ATOM 0 HA ASN A 12 7.817 -8.074 5.758 1.00 1.00 H new ATOM 0 HB2 ASN A 12 8.930 -6.338 7.112 1.00 1.00 H new ATOM 0 HB3 ASN A 12 7.385 -5.567 7.415 1.00 1.00 H new ATOM 0 HD21 ASN A 12 7.975 -7.573 10.427 1.00 1.00 H new ATOM 0 HD22 ASN A 12 8.557 -6.096 9.652 1.00 1.00 H new ATOM 188 N ARG A 13 5.350 -8.340 5.282 1.00 1.00 N ATOM 189 CA ARG A 13 3.938 -8.689 5.247 1.00 1.00 C ATOM 190 C ARG A 13 3.175 -7.667 4.425 1.00 1.00 C ATOM 191 O ARG A 13 2.588 -6.724 4.960 1.00 1.00 O ATOM 192 CB ARG A 13 3.366 -8.793 6.657 1.00 1.00 C ATOM 193 CG ARG A 13 4.067 -9.848 7.482 1.00 1.00 C ATOM 194 CD ARG A 13 3.924 -11.228 6.856 1.00 1.00 C ATOM 195 NE ARG A 13 3.181 -12.129 7.664 1.00 1.00 N ATOM 196 CZ ARG A 13 1.886 -12.319 7.534 1.00 1.00 C ATOM 197 NH1 ARG A 13 1.138 -11.529 6.773 1.00 1.00 N ATOM 198 NH2 ARG A 13 1.359 -13.310 8.171 1.00 1.00 N ATOM 0 H ARG A 13 5.934 -8.911 4.671 1.00 1.00 H new ATOM 0 HA ARG A 13 3.831 -9.666 4.777 1.00 1.00 H new ATOM 0 HB2 ARG A 13 3.454 -7.827 7.155 1.00 1.00 H new ATOM 0 HB3 ARG A 13 2.303 -9.026 6.600 1.00 1.00 H new ATOM 0 HG2 ARG A 13 5.124 -9.597 7.575 1.00 1.00 H new ATOM 0 HG3 ARG A 13 3.652 -9.859 8.490 1.00 1.00 H new ATOM 0 HD2 ARG A 13 3.437 -11.132 5.886 1.00 1.00 H new ATOM 0 HD3 ARG A 13 4.915 -11.643 6.675 1.00 1.00 H new ATOM 0 HE ARG A 13 3.677 -12.656 8.382 1.00 1.00 H new ATOM 0 HH11 ARG A 13 1.566 -10.751 6.271 1.00 1.00 H new ATOM 0 HH12 ARG A 13 0.136 -11.700 6.691 1.00 1.00 H new ATOM 0 HH21 ARG A 13 1.944 -13.913 8.750 1.00 1.00 H new ATOM 0 HH22 ARG A 13 0.358 -13.490 8.096 1.00 1.00 H new ATOM 212 N HIS A 14 3.215 -7.860 3.115 1.00 1.00 N ATOM 213 CA HIS A 14 2.556 -6.971 2.164 1.00 1.00 C ATOM 214 C HIS A 14 1.035 -7.043 2.277 1.00 1.00 C ATOM 215 O HIS A 14 0.330 -7.193 1.284 1.00 1.00 O ATOM 216 CB HIS A 14 2.983 -7.316 0.742 1.00 1.00 C ATOM 217 CG HIS A 14 4.460 -7.509 0.583 1.00 1.00 C ATOM 218 ND1 HIS A 14 5.373 -7.168 1.560 1.00 1.00 N ATOM 219 CD2 HIS A 14 5.186 -8.013 -0.442 1.00 1.00 C ATOM 220 CE1 HIS A 14 6.593 -7.451 1.138 1.00 1.00 C ATOM 221 NE2 HIS A 14 6.504 -7.965 -0.074 1.00 1.00 N ATOM 0 H HIS A 14 3.707 -8.640 2.678 1.00 1.00 H new ATOM 0 HA HIS A 14 2.861 -5.952 2.403 1.00 1.00 H new ATOM 0 HB2 HIS A 14 2.472 -8.227 0.430 1.00 1.00 H new ATOM 0 HB3 HIS A 14 2.656 -6.521 0.072 1.00 1.00 H new ATOM 0 HD1 HIS A 14 5.142 -6.761 2.466 1.00 1.00 H new ATOM 0 HD2 HIS A 14 4.797 -8.385 -1.378 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.507 -7.289 1.691 1.00 1.00 H new ATOM 230 N GLY A 15 0.536 -6.922 3.497 1.00 1.00 N ATOM 231 CA GLY A 15 -0.888 -6.962 3.729 1.00 1.00 C ATOM 232 C GLY A 15 -1.272 -6.354 5.063 1.00 1.00 C ATOM 233 O GLY A 15 -2.340 -6.649 5.601 1.00 1.00 O ATOM 0 H GLY A 15 1.100 -6.796 4.337 1.00 1.00 H new ATOM 0 HA2 GLY A 15 -1.399 -6.428 2.928 1.00 1.00 H new ATOM 0 HA3 GLY A 15 -1.231 -7.996 3.692 1.00 1.00 H new ATOM 237 N ASP A 16 -0.409 -5.500 5.596 1.00 1.00 N ATOM 238 CA ASP A 16 -0.667 -4.844 6.871 1.00 1.00 C ATOM 239 C ASP A 16 -1.524 -3.597 6.680 1.00 1.00 C ATOM 240 O ASP A 16 -1.958 -2.981 7.651 1.00 1.00 O ATOM 241 CB ASP A 16 0.652 -4.476 7.555 1.00 1.00 C ATOM 242 CG ASP A 16 0.878 -5.261 8.832 1.00 1.00 C ATOM 243 OD1 ASP A 16 -0.117 -5.679 9.457 1.00 1.00 O ATOM 244 OD2 ASP A 16 2.053 -5.458 9.204 1.00 1.00 O ATOM 0 H ASP A 16 0.479 -5.244 5.164 1.00 1.00 H new ATOM 0 HA ASP A 16 -1.214 -5.541 7.506 1.00 1.00 H new ATOM 0 HB2 ASP A 16 1.478 -4.659 6.868 1.00 1.00 H new ATOM 0 HB3 ASP A 16 0.656 -3.410 7.781 1.00 1.00 H new ATOM 249 N CYS A 17 -1.769 -3.235 5.423 1.00 1.00 N ATOM 250 CA CYS A 17 -2.584 -2.067 5.115 1.00 1.00 C ATOM 251 C CYS A 17 -4.048 -2.342 5.487 1.00 1.00 C ATOM 252 O CYS A 17 -4.320 -3.221 6.306 1.00 1.00 O ATOM 253 CB CYS A 17 -2.422 -1.695 3.634 1.00 1.00 C ATOM 254 SG CYS A 17 -2.700 0.072 3.251 1.00 1.00 S ATOM 0 H CYS A 17 -1.416 -3.732 4.606 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.250 -1.214 5.705 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -1.417 -1.968 3.313 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.117 -2.293 3.046 1.00 1.00 H new ATOM 259 N CYS A 18 -4.991 -1.586 4.920 1.00 1.00 N ATOM 260 CA CYS A 18 -6.404 -1.775 5.251 1.00 1.00 C ATOM 261 C CYS A 18 -6.959 -3.091 4.689 1.00 1.00 C ATOM 262 O CYS A 18 -6.663 -4.165 5.212 1.00 1.00 O ATOM 263 CB CYS A 18 -7.222 -0.576 4.770 1.00 1.00 C ATOM 264 SG CYS A 18 -9.016 -0.716 5.077 1.00 1.00 S ATOM 0 H CYS A 18 -4.806 -0.849 4.240 1.00 1.00 H new ATOM 0 HA CYS A 18 -6.486 -1.842 6.336 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -6.850 0.323 5.262 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -7.058 -0.445 3.700 1.00 1.00 H new ATOM 269 N GLU A 19 -7.759 -3.012 3.622 1.00 1.00 N ATOM 270 CA GLU A 19 -8.342 -4.197 3.004 1.00 1.00 C ATOM 271 C GLU A 19 -7.272 -5.019 2.288 1.00 1.00 C ATOM 272 O GLU A 19 -6.082 -4.872 2.563 1.00 1.00 O ATOM 273 CB GLU A 19 -9.445 -3.784 2.024 1.00 1.00 C ATOM 274 CG GLU A 19 -10.817 -4.336 2.382 1.00 1.00 C ATOM 275 CD GLU A 19 -10.889 -5.845 2.261 1.00 1.00 C ATOM 276 OE1 GLU A 19 -11.155 -6.340 1.146 1.00 1.00 O ATOM 277 OE2 GLU A 19 -10.680 -6.533 3.283 1.00 1.00 O ATOM 0 H GLU A 19 -8.016 -2.135 3.170 1.00 1.00 H new ATOM 0 HA GLU A 19 -8.777 -4.819 3.786 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -9.499 -2.696 1.988 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -9.176 -4.123 1.024 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -11.066 -4.045 3.402 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -11.566 -3.887 1.730 1.00 1.00 H new ATOM 284 N GLY A 20 -7.698 -5.878 1.367 1.00 1.00 N ATOM 285 CA GLY A 20 -6.758 -6.694 0.633 1.00 1.00 C ATOM 286 C GLY A 20 -6.049 -5.916 -0.456 1.00 1.00 C ATOM 287 O GLY A 20 -5.957 -6.373 -1.594 1.00 1.00 O ATOM 0 H GLY A 20 -8.677 -6.021 1.119 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -6.020 -7.104 1.323 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.284 -7.539 0.189 1.00 1.00 H new ATOM 291 N LEU A 21 -5.549 -4.737 -0.106 1.00 1.00 N ATOM 292 CA LEU A 21 -4.846 -3.889 -1.046 1.00 1.00 C ATOM 293 C LEU A 21 -3.504 -4.500 -1.425 1.00 1.00 C ATOM 294 O LEU A 21 -2.839 -5.128 -0.600 1.00 1.00 O ATOM 295 CB LEU A 21 -4.636 -2.504 -0.447 1.00 1.00 C ATOM 296 CG LEU A 21 -5.644 -2.078 0.612 1.00 1.00 C ATOM 297 CD1 LEU A 21 -5.095 -2.358 1.992 1.00 1.00 C ATOM 298 CD2 LEU A 21 -5.984 -0.602 0.469 1.00 1.00 C ATOM 0 H LEU A 21 -5.622 -4.348 0.834 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.452 -3.801 -1.947 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -3.639 -2.466 -0.008 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.656 -1.773 -1.255 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.558 -2.654 0.471 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -5.823 -2.050 2.743 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -4.897 -3.425 2.095 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -4.169 -1.801 2.135 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -6.706 -0.319 1.235 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.078 -0.007 0.586 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.412 -0.421 -0.517 1.00 1.00 H new ATOM 310 N GLU A 22 -3.117 -4.318 -2.679 1.00 1.00 N ATOM 311 CA GLU A 22 -1.860 -4.855 -3.178 1.00 1.00 C ATOM 312 C GLU A 22 -0.682 -3.996 -2.742 1.00 1.00 C ATOM 313 O GLU A 22 -0.857 -2.864 -2.292 1.00 1.00 O ATOM 314 CB GLU A 22 -1.905 -4.959 -4.696 1.00 1.00 C ATOM 315 CG GLU A 22 -1.758 -6.381 -5.211 1.00 1.00 C ATOM 316 CD GLU A 22 -0.329 -6.719 -5.591 1.00 1.00 C ATOM 317 OE1 GLU A 22 0.535 -6.712 -4.696 1.00 1.00 O ATOM 318 OE2 GLU A 22 -0.086 -6.995 -6.783 1.00 1.00 O ATOM 0 H GLU A 22 -3.658 -3.800 -3.372 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.723 -5.850 -2.755 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -2.849 -4.548 -5.053 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -1.110 -4.344 -5.118 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -2.101 -7.078 -4.446 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -2.403 -6.518 -6.079 1.00 1.00 H new ATOM 325 N CYS A 23 0.512 -4.541 -2.885 1.00 1.00 N ATOM 326 CA CYS A 23 1.727 -3.828 -2.512 1.00 1.00 C ATOM 327 C CYS A 23 2.504 -3.405 -3.756 1.00 1.00 C ATOM 328 O CYS A 23 3.112 -4.233 -4.432 1.00 1.00 O ATOM 329 CB CYS A 23 2.591 -4.709 -1.610 1.00 1.00 C ATOM 330 SG CYS A 23 4.328 -4.171 -1.444 1.00 1.00 S ATOM 0 H CYS A 23 0.670 -5.477 -3.257 1.00 1.00 H new ATOM 0 HA CYS A 23 1.452 -2.927 -1.963 1.00 1.00 H new ATOM 0 HB2 CYS A 23 2.140 -4.741 -0.618 1.00 1.00 H new ATOM 0 HB3 CYS A 23 2.577 -5.727 -2.000 1.00 1.00 H new ATOM 335 N TRP A 24 2.477 -2.108 -4.051 1.00 1.00 N ATOM 336 CA TRP A 24 3.176 -1.576 -5.213 1.00 1.00 C ATOM 337 C TRP A 24 4.479 -0.900 -4.799 1.00 1.00 C ATOM 338 O TRP A 24 4.491 -0.030 -3.934 1.00 1.00 O ATOM 339 CB TRP A 24 2.285 -0.584 -5.960 1.00 1.00 C ATOM 340 CG TRP A 24 1.336 -1.229 -6.921 1.00 1.00 C ATOM 341 CD1 TRP A 24 1.061 -2.560 -7.031 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.539 -0.577 -7.911 1.00 1.00 C ATOM 343 NE1 TRP A 24 0.141 -2.771 -8.025 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.191 -1.567 -8.582 1.00 1.00 C ATOM 345 CE3 TRP A 24 0.372 0.755 -8.294 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.077 -1.274 -9.613 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -0.504 1.050 -9.318 1.00 1.00 C ATOM 348 CH2 TRP A 24 -1.221 0.037 -9.968 1.00 1.00 C ATOM 0 H TRP A 24 1.979 -1.408 -3.501 1.00 1.00 H new ATOM 0 HA TRP A 24 3.414 -2.407 -5.877 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.714 -0.005 -5.234 1.00 1.00 H new ATOM 0 HB3 TRP A 24 2.916 0.119 -6.504 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.504 -3.335 -6.423 1.00 1.00 H new ATOM 0 HE1 TRP A 24 -0.234 -3.678 -8.304 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.920 1.542 -7.797 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -1.631 -2.054 -10.114 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -0.639 2.077 -9.623 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -1.901 0.298 -10.765 1.00 1.00 H new ATOM 359 N LYS A 25 5.577 -1.309 -5.428 1.00 1.00 N ATOM 360 CA LYS A 25 6.885 -0.742 -5.127 1.00 1.00 C ATOM 361 C LYS A 25 7.291 0.266 -6.194 1.00 1.00 C ATOM 362 O LYS A 25 6.980 0.100 -7.371 1.00 1.00 O ATOM 363 CB LYS A 25 7.937 -1.848 -5.024 1.00 1.00 C ATOM 364 CG LYS A 25 7.982 -2.760 -6.245 1.00 1.00 C ATOM 365 CD LYS A 25 7.645 -4.197 -5.881 1.00 1.00 C ATOM 366 CE LYS A 25 8.616 -5.179 -6.519 1.00 1.00 C ATOM 367 NZ LYS A 25 10.018 -4.938 -6.080 1.00 1.00 N ATOM 0 H LYS A 25 5.586 -2.031 -6.149 1.00 1.00 H new ATOM 0 HA LYS A 25 6.820 -0.228 -4.168 1.00 1.00 H new ATOM 0 HB2 LYS A 25 8.918 -1.394 -4.883 1.00 1.00 H new ATOM 0 HB3 LYS A 25 7.734 -2.450 -4.138 1.00 1.00 H new ATOM 0 HG2 LYS A 25 7.279 -2.399 -6.996 1.00 1.00 H new ATOM 0 HG3 LYS A 25 8.975 -2.721 -6.693 1.00 1.00 H new ATOM 0 HD2 LYS A 25 7.668 -4.313 -4.797 1.00 1.00 H new ATOM 0 HD3 LYS A 25 6.630 -4.426 -6.204 1.00 1.00 H new ATOM 0 HE2 LYS A 25 8.325 -6.197 -6.261 1.00 1.00 H new ATOM 0 HE3 LYS A 25 8.556 -5.096 -7.604 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 10.538 -5.838 -6.070 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 10.480 -4.279 -6.739 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 10.017 -4.528 -5.124 1.00 1.00 H new ATOM 381 N ARG A 26 7.989 1.317 -5.770 1.00 1.00 N ATOM 382 CA ARG A 26 8.437 2.353 -6.687 1.00 1.00 C ATOM 383 C ARG A 26 9.938 2.256 -6.918 1.00 1.00 C ATOM 384 O ARG A 26 10.728 2.307 -5.974 1.00 1.00 O ATOM 385 CB ARG A 26 8.079 3.737 -6.141 1.00 1.00 C ATOM 386 CG ARG A 26 6.689 4.209 -6.539 1.00 1.00 C ATOM 387 CD ARG A 26 6.624 4.562 -8.014 1.00 1.00 C ATOM 388 NE ARG A 26 7.463 5.715 -8.338 1.00 1.00 N ATOM 389 CZ ARG A 26 7.180 6.963 -7.970 1.00 1.00 C ATOM 390 NH1 ARG A 26 6.086 7.222 -7.262 1.00 1.00 N ATOM 391 NH2 ARG A 26 7.993 7.953 -8.311 1.00 1.00 N ATOM 0 H ARG A 26 8.255 1.470 -4.797 1.00 1.00 H new ATOM 0 HA ARG A 26 7.930 2.207 -7.641 1.00 1.00 H new ATOM 0 HB2 ARG A 26 8.149 3.718 -5.053 1.00 1.00 H new ATOM 0 HB3 ARG A 26 8.814 4.459 -6.496 1.00 1.00 H new ATOM 0 HG2 ARG A 26 5.961 3.428 -6.318 1.00 1.00 H new ATOM 0 HG3 ARG A 26 6.414 5.079 -5.943 1.00 1.00 H new ATOM 0 HD2 ARG A 26 6.942 3.704 -8.607 1.00 1.00 H new ATOM 0 HD3 ARG A 26 5.592 4.776 -8.291 1.00 1.00 H new ATOM 0 HE ARG A 26 8.314 5.554 -8.877 1.00 1.00 H new ATOM 0 HH11 ARG A 26 5.458 6.463 -6.998 1.00 1.00 H new ATOM 0 HH12 ARG A 26 5.874 8.180 -6.983 1.00 1.00 H new ATOM 0 HH21 ARG A 26 8.834 7.758 -8.854 1.00 1.00 H new ATOM 0 HH22 ARG A 26 7.778 8.910 -8.030 1.00 1.00 H new ATOM 405 N ARG A 27 10.326 2.116 -8.177 1.00 1.00 N ATOM 406 CA ARG A 27 11.736 2.011 -8.548 1.00 1.00 C ATOM 407 C ARG A 27 12.571 3.076 -7.837 1.00 1.00 C ATOM 408 O ARG A 27 13.749 2.869 -7.551 1.00 1.00 O ATOM 409 CB ARG A 27 11.900 2.144 -10.062 1.00 1.00 C ATOM 410 CG ARG A 27 12.921 1.185 -10.650 1.00 1.00 C ATOM 411 CD ARG A 27 12.817 1.119 -12.165 1.00 1.00 C ATOM 412 NE ARG A 27 11.467 0.780 -12.605 1.00 1.00 N ATOM 413 CZ ARG A 27 10.974 -0.457 -12.602 1.00 1.00 C ATOM 414 NH1 ARG A 27 11.719 -1.473 -12.182 1.00 1.00 N ATOM 415 NH2 ARG A 27 9.735 -0.678 -13.018 1.00 1.00 N ATOM 0 H ARG A 27 9.682 2.072 -8.966 1.00 1.00 H new ATOM 0 HA ARG A 27 12.093 1.029 -8.236 1.00 1.00 H new ATOM 0 HB2 ARG A 27 10.936 1.972 -10.540 1.00 1.00 H new ATOM 0 HB3 ARG A 27 12.196 3.166 -10.299 1.00 1.00 H new ATOM 0 HG2 ARG A 27 13.925 1.502 -10.367 1.00 1.00 H new ATOM 0 HG3 ARG A 27 12.771 0.190 -10.230 1.00 1.00 H new ATOM 0 HD2 ARG A 27 13.107 2.080 -12.591 1.00 1.00 H new ATOM 0 HD3 ARG A 27 13.519 0.377 -12.545 1.00 1.00 H new ATOM 0 HE ARG A 27 10.866 1.535 -12.934 1.00 1.00 H new ATOM 0 HH11 ARG A 27 12.673 -1.307 -11.860 1.00 1.00 H new ATOM 0 HH12 ARG A 27 11.338 -2.419 -12.181 1.00 1.00 H new ATOM 0 HH21 ARG A 27 9.159 0.100 -13.341 1.00 1.00 H new ATOM 0 HH22 ARG A 27 9.358 -1.626 -13.016 1.00 1.00 H new ATOM 429 N ARG A 28 11.947 4.216 -7.551 1.00 1.00 N ATOM 430 CA ARG A 28 12.628 5.309 -6.869 1.00 1.00 C ATOM 431 C ARG A 28 12.247 5.345 -5.391 1.00 1.00 C ATOM 432 O ARG A 28 13.058 5.023 -4.525 1.00 1.00 O ATOM 433 CB ARG A 28 12.286 6.645 -7.534 1.00 1.00 C ATOM 434 CG ARG A 28 13.508 7.468 -7.908 1.00 1.00 C ATOM 435 CD ARG A 28 13.136 8.657 -8.784 1.00 1.00 C ATOM 436 NE ARG A 28 13.231 9.921 -8.059 1.00 1.00 N ATOM 437 CZ ARG A 28 13.259 11.114 -8.648 1.00 1.00 C ATOM 438 NH1 ARG A 28 13.198 11.212 -9.972 1.00 1.00 N ATOM 439 NH2 ARG A 28 13.344 12.216 -7.913 1.00 1.00 N ATOM 0 H ARG A 28 10.972 4.405 -7.781 1.00 1.00 H new ATOM 0 HA ARG A 28 13.703 5.142 -6.944 1.00 1.00 H new ATOM 0 HB2 ARG A 28 11.698 6.455 -8.432 1.00 1.00 H new ATOM 0 HB3 ARG A 28 11.659 7.227 -6.859 1.00 1.00 H new ATOM 0 HG2 ARG A 28 14.000 7.822 -7.002 1.00 1.00 H new ATOM 0 HG3 ARG A 28 14.225 6.838 -8.434 1.00 1.00 H new ATOM 0 HD2 ARG A 28 13.793 8.687 -9.653 1.00 1.00 H new ATOM 0 HD3 ARG A 28 12.120 8.529 -9.157 1.00 1.00 H new ATOM 0 HE ARG A 28 13.279 9.888 -7.041 1.00 1.00 H new ATOM 0 HH11 ARG A 28 13.129 10.370 -10.543 1.00 1.00 H new ATOM 0 HH12 ARG A 28 13.220 12.130 -10.417 1.00 1.00 H new ATOM 0 HH21 ARG A 28 13.388 12.149 -6.896 1.00 1.00 H new ATOM 0 HH22 ARG A 28 13.365 13.130 -8.365 1.00 1.00 H new ATOM 453 N SER A 29 11.008 5.737 -5.115 1.00 1.00 N ATOM 454 CA SER A 29 10.518 5.816 -3.746 1.00 1.00 C ATOM 455 C SER A 29 10.345 4.423 -3.147 1.00 1.00 C ATOM 456 O SER A 29 10.605 3.415 -3.803 1.00 1.00 O ATOM 457 CB SER A 29 9.188 6.570 -3.703 1.00 1.00 C ATOM 458 OG SER A 29 8.196 5.902 -4.463 1.00 1.00 O ATOM 0 H SER A 29 10.325 6.005 -5.823 1.00 1.00 H new ATOM 0 HA SER A 29 11.256 6.357 -3.153 1.00 1.00 H new ATOM 0 HB2 SER A 29 8.855 6.666 -2.670 1.00 1.00 H new ATOM 0 HB3 SER A 29 9.327 7.580 -4.089 1.00 1.00 H new ATOM 0 HG SER A 29 7.356 6.404 -4.417 1.00 1.00 H new ATOM 464 N PHE A 30 9.909 4.374 -1.894 1.00 1.00 N ATOM 465 CA PHE A 30 9.699 3.113 -1.200 1.00 1.00 C ATOM 466 C PHE A 30 8.498 2.362 -1.780 1.00 1.00 C ATOM 467 O PHE A 30 8.124 2.572 -2.934 1.00 1.00 O ATOM 468 CB PHE A 30 9.499 3.382 0.285 1.00 1.00 C ATOM 469 CG PHE A 30 10.116 2.351 1.181 1.00 1.00 C ATOM 470 CD1 PHE A 30 11.381 1.845 0.922 1.00 1.00 C ATOM 471 CD2 PHE A 30 9.428 1.895 2.288 1.00 1.00 C ATOM 472 CE1 PHE A 30 11.945 0.900 1.753 1.00 1.00 C ATOM 473 CE2 PHE A 30 9.985 0.946 3.125 1.00 1.00 C ATOM 474 CZ PHE A 30 11.245 0.450 2.858 1.00 1.00 C ATOM 0 H PHE A 30 9.693 5.200 -1.336 1.00 1.00 H new ATOM 0 HA PHE A 30 10.578 2.483 -1.336 1.00 1.00 H new ATOM 0 HB2 PHE A 30 9.921 4.358 0.527 1.00 1.00 H new ATOM 0 HB3 PHE A 30 8.430 3.436 0.493 1.00 1.00 H new ATOM 0 HD1 PHE A 30 11.930 2.195 0.060 1.00 1.00 H new ATOM 0 HD2 PHE A 30 8.444 2.284 2.502 1.00 1.00 H new ATOM 0 HE1 PHE A 30 12.931 0.512 1.542 1.00 1.00 H new ATOM 0 HE2 PHE A 30 9.436 0.594 3.986 1.00 1.00 H new ATOM 0 HZ PHE A 30 11.684 -0.289 3.512 1.00 1.00 H new ATOM 484 N GLU A 31 7.891 1.490 -0.972 1.00 1.00 N ATOM 485 CA GLU A 31 6.732 0.724 -1.413 1.00 1.00 C ATOM 486 C GLU A 31 5.443 1.364 -0.906 1.00 1.00 C ATOM 487 O GLU A 31 5.477 2.406 -0.253 1.00 1.00 O ATOM 488 CB GLU A 31 6.826 -0.721 -0.925 1.00 1.00 C ATOM 489 CG GLU A 31 8.234 -1.291 -0.982 1.00 1.00 C ATOM 490 CD GLU A 31 8.255 -2.798 -0.813 1.00 1.00 C ATOM 491 OE1 GLU A 31 7.284 -3.458 -1.237 1.00 1.00 O ATOM 492 OE2 GLU A 31 9.243 -3.319 -0.253 1.00 1.00 O ATOM 0 H GLU A 31 8.184 1.300 -0.014 1.00 1.00 H new ATOM 0 HA GLU A 31 6.718 0.725 -2.503 1.00 1.00 H new ATOM 0 HB2 GLU A 31 6.463 -0.774 0.101 1.00 1.00 H new ATOM 0 HB3 GLU A 31 6.166 -1.344 -1.529 1.00 1.00 H new ATOM 0 HG2 GLU A 31 8.691 -1.029 -1.936 1.00 1.00 H new ATOM 0 HG3 GLU A 31 8.841 -0.832 -0.201 1.00 1.00 H new ATOM 499 N VAL A 32 4.307 0.745 -1.212 1.00 1.00 N ATOM 500 CA VAL A 32 3.016 1.275 -0.784 1.00 1.00 C ATOM 501 C VAL A 32 1.883 0.284 -1.039 1.00 1.00 C ATOM 502 O VAL A 32 1.993 -0.591 -1.894 1.00 1.00 O ATOM 503 CB VAL A 32 2.696 2.597 -1.513 1.00 1.00 C ATOM 504 CG1 VAL A 32 2.794 2.409 -3.018 1.00 1.00 C ATOM 505 CG2 VAL A 32 1.321 3.113 -1.122 1.00 1.00 C ATOM 0 H VAL A 32 4.253 -0.119 -1.751 1.00 1.00 H new ATOM 0 HA VAL A 32 3.091 1.454 0.289 1.00 1.00 H new ATOM 0 HB VAL A 32 3.432 3.342 -1.210 1.00 1.00 H new ATOM 0 HG11 VAL A 32 2.566 3.350 -3.518 1.00 1.00 H new ATOM 0 HG12 VAL A 32 3.804 2.095 -3.280 1.00 1.00 H new ATOM 0 HG13 VAL A 32 2.083 1.647 -3.337 1.00 1.00 H new ATOM 0 HG21 VAL A 32 1.119 4.046 -1.649 1.00 1.00 H new ATOM 0 HG22 VAL A 32 0.566 2.374 -1.389 1.00 1.00 H new ATOM 0 HG23 VAL A 32 1.291 3.290 -0.047 1.00 1.00 H new ATOM 515 N CYS A 33 0.792 0.444 -0.296 1.00 1.00 N ATOM 516 CA CYS A 33 -0.369 -0.422 -0.443 1.00 1.00 C ATOM 517 C CYS A 33 -1.441 0.250 -1.293 1.00 1.00 C ATOM 518 O CYS A 33 -1.966 1.296 -0.921 1.00 1.00 O ATOM 519 CB CYS A 33 -0.950 -0.796 0.919 1.00 1.00 C ATOM 520 SG CYS A 33 -1.131 0.601 2.074 1.00 1.00 S ATOM 0 H CYS A 33 0.689 1.168 0.415 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.039 -1.332 -0.944 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.927 -1.256 0.769 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -0.310 -1.550 1.378 1.00 1.00 H new ATOM 525 N VAL A 34 -1.760 -0.350 -2.435 1.00 1.00 N ATOM 526 CA VAL A 34 -2.771 0.193 -3.335 1.00 1.00 C ATOM 527 C VAL A 34 -4.036 -0.663 -3.342 1.00 1.00 C ATOM 528 O VAL A 34 -3.991 -1.834 -3.721 1.00 1.00 O ATOM 529 CB VAL A 34 -2.237 0.309 -4.777 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.889 -1.055 -5.338 1.00 1.00 C ATOM 531 CG2 VAL A 34 -3.245 1.019 -5.665 1.00 1.00 C ATOM 0 H VAL A 34 -1.331 -1.216 -2.760 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.016 1.187 -2.961 1.00 1.00 H new ATOM 0 HB VAL A 34 -1.324 0.904 -4.754 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -1.515 -0.945 -6.356 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -1.122 -1.519 -4.718 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -2.779 -1.684 -5.345 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -2.850 1.091 -6.678 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -4.178 0.456 -5.679 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -3.431 2.020 -5.276 1.00 1.00 H new ATOM 541 N PRO A 35 -5.184 -0.101 -2.913 1.00 1.00 N ATOM 542 CA PRO A 35 -6.456 -0.828 -2.866 1.00 1.00 C ATOM 543 C PRO A 35 -6.901 -1.340 -4.224 1.00 1.00 C ATOM 544 O PRO A 35 -6.908 -0.605 -5.211 1.00 1.00 O ATOM 545 CB PRO A 35 -7.444 0.217 -2.346 1.00 1.00 C ATOM 546 CG PRO A 35 -6.799 1.517 -2.636 1.00 1.00 C ATOM 547 CD PRO A 35 -5.344 1.272 -2.427 1.00 1.00 C ATOM 0 HA PRO A 35 -6.380 -1.720 -2.244 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.409 0.133 -2.845 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -7.626 0.094 -1.278 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -7.003 1.842 -3.656 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.168 2.299 -1.973 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -4.729 1.976 -2.988 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.062 1.367 -1.378 1.00 1.00 H new ATOM 555 N LYS A 36 -7.286 -2.608 -4.260 1.00 1.00 N ATOM 556 CA LYS A 36 -7.751 -3.236 -5.488 1.00 1.00 C ATOM 557 C LYS A 36 -9.116 -2.689 -5.888 1.00 1.00 C ATOM 558 O LYS A 36 -9.342 -2.334 -7.044 1.00 1.00 O ATOM 559 CB LYS A 36 -7.821 -4.754 -5.315 1.00 1.00 C ATOM 560 CG LYS A 36 -6.584 -5.479 -5.816 1.00 1.00 C ATOM 561 CD LYS A 36 -6.938 -6.800 -6.476 1.00 1.00 C ATOM 562 CE LYS A 36 -5.704 -7.498 -7.024 1.00 1.00 C ATOM 563 NZ LYS A 36 -5.870 -8.977 -7.062 1.00 1.00 N ATOM 0 H LYS A 36 -7.285 -3.225 -3.448 1.00 1.00 H new ATOM 0 HA LYS A 36 -7.040 -3.005 -6.281 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -7.965 -4.985 -4.260 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -8.694 -5.132 -5.846 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -6.054 -4.846 -6.528 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -5.905 -5.659 -4.983 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -7.433 -7.448 -5.753 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -7.648 -6.625 -7.285 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -5.496 -7.131 -8.029 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -4.841 -7.246 -6.408 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -5.006 -9.414 -7.442 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -6.043 -9.332 -6.100 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -6.677 -9.220 -7.671 1.00 1.00 H new ATOM 577 N THR A 37 -10.025 -2.625 -4.918 1.00 1.00 N ATOM 578 CA THR A 37 -11.374 -2.123 -5.156 1.00 1.00 C ATOM 579 C THR A 37 -11.342 -0.674 -5.632 1.00 1.00 C ATOM 580 O THR A 37 -10.389 0.053 -5.360 1.00 1.00 O ATOM 581 CB THR A 37 -12.209 -2.236 -3.876 1.00 1.00 C ATOM 582 OG1 THR A 37 -13.558 -1.882 -4.120 1.00 1.00 O ATOM 583 CG2 THR A 37 -11.700 -1.360 -2.751 1.00 1.00 C ATOM 0 H THR A 37 -9.850 -2.916 -3.956 1.00 1.00 H new ATOM 0 HA THR A 37 -11.831 -2.729 -5.938 1.00 1.00 H new ATOM 0 HB THR A 37 -12.126 -3.279 -3.570 1.00 1.00 H new ATOM 0 HG1 THR A 37 -13.676 -0.921 -3.970 1.00 1.00 H new ATOM 0 HG21 THR A 37 -12.335 -1.487 -1.875 1.00 1.00 H new ATOM 0 HG22 THR A 37 -10.678 -1.645 -2.502 1.00 1.00 H new ATOM 0 HG23 THR A 37 -11.720 -0.316 -3.065 1.00 1.00 H new ATOM 591 N PRO A 38 -12.392 -0.230 -6.350 1.00 1.00 N ATOM 592 CA PRO A 38 -12.477 1.134 -6.861 1.00 1.00 C ATOM 593 C PRO A 38 -12.638 2.158 -5.744 1.00 1.00 C ATOM 594 O PRO A 38 -13.282 1.888 -4.728 1.00 1.00 O ATOM 595 CB PRO A 38 -13.726 1.121 -7.757 1.00 1.00 C ATOM 596 CG PRO A 38 -14.048 -0.319 -7.960 1.00 1.00 C ATOM 597 CD PRO A 38 -13.571 -1.017 -6.724 1.00 1.00 C ATOM 0 HA PRO A 38 -11.568 1.421 -7.390 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -14.555 1.647 -7.284 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -13.534 1.619 -8.707 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -15.119 -0.465 -8.104 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -13.551 -0.710 -8.848 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -14.327 -1.014 -5.939 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -13.318 -2.059 -6.919 1.00 1.00 H new ATOM 605 N LYS A 39 -12.048 3.333 -5.934 1.00 1.00 N ATOM 606 CA LYS A 39 -12.125 4.398 -4.935 1.00 1.00 C ATOM 607 C LYS A 39 -13.576 4.697 -4.563 1.00 1.00 C ATOM 608 O LYS A 39 -14.500 4.045 -5.050 1.00 1.00 O ATOM 609 CB LYS A 39 -11.444 5.679 -5.438 1.00 1.00 C ATOM 610 CG LYS A 39 -11.543 5.901 -6.943 1.00 1.00 C ATOM 611 CD LYS A 39 -12.975 5.788 -7.440 1.00 1.00 C ATOM 612 CE LYS A 39 -13.252 6.769 -8.567 1.00 1.00 C ATOM 613 NZ LYS A 39 -14.631 7.324 -8.495 1.00 1.00 N ATOM 0 H LYS A 39 -11.512 3.574 -6.768 1.00 1.00 H new ATOM 0 HA LYS A 39 -11.599 4.049 -4.046 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -11.887 6.535 -4.928 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -10.391 5.650 -5.157 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -11.149 6.887 -7.191 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -10.921 5.170 -7.459 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -13.162 4.772 -7.787 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -13.663 5.975 -6.616 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -12.530 7.584 -8.524 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -13.112 6.269 -9.526 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -14.779 7.988 -9.281 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -15.321 6.549 -8.562 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -14.758 7.823 -7.591 1.00 1.00 H new ATOM 627 N THR A 40 -13.769 5.685 -3.696 1.00 1.00 N ATOM 628 CA THR A 40 -15.106 6.066 -3.258 1.00 1.00 C ATOM 629 C THR A 40 -15.681 7.161 -4.150 1.00 1.00 C ATOM 630 O THR A 40 -14.960 8.145 -4.418 1.00 1.00 O ATOM 631 CB THR A 40 -15.074 6.539 -1.810 1.00 1.00 C ATOM 632 OG1 THR A 40 -14.186 7.633 -1.658 1.00 1.00 O ATOM 633 CG2 THR A 40 -14.645 5.461 -0.839 1.00 1.00 C ATOM 634 OXT THR A 40 -16.849 7.025 -4.576 1.00 1.00 O ATOM 0 H THR A 40 -13.017 6.236 -3.283 1.00 1.00 H new ATOM 0 HA THR A 40 -15.748 5.188 -3.332 1.00 1.00 H new ATOM 0 HB THR A 40 -16.099 6.828 -1.578 1.00 1.00 H new ATOM 0 HG1 THR A 40 -14.076 8.087 -2.519 1.00 1.00 H new ATOM 0 HG21 THR A 40 -14.643 5.863 0.174 1.00 1.00 H new ATOM 0 HG22 THR A 40 -15.340 4.623 -0.896 1.00 1.00 H new ATOM 0 HG23 THR A 40 -13.642 5.119 -1.095 1.00 1.00 H new TER 642 THR A 40