USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 229 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 VAL N :NH3+ 140:sc= 0.0225 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=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 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.169 X(o=-0.17,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0332) USER MOD Single : A 33 HIS : no HD1:sc=-0.000447 X(o=-0.00045,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0692 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.670 0.544 3.261 1.00 0.00 N ATOM 2 CA VAL A 1 -10.871 0.557 1.999 1.00 0.00 C ATOM 3 C VAL A 1 -9.378 0.432 2.305 1.00 0.00 C ATOM 4 O VAL A 1 -8.907 0.991 3.296 1.00 0.00 O ATOM 5 CB VAL A 1 -11.177 1.794 1.116 1.00 0.00 C ATOM 6 CG1 VAL A 1 -10.830 3.147 1.764 1.00 0.00 C ATOM 7 CG2 VAL A 1 -10.481 1.718 -0.253 1.00 0.00 C ATOM 0 H1 VAL A 1 -12.443 1.237 3.190 1.00 0.00 H new ATOM 0 H2 VAL A 1 -12.068 -0.405 3.410 1.00 0.00 H new ATOM 0 H3 VAL A 1 -11.056 0.791 4.063 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.171 -0.313 1.415 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.259 1.755 0.992 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -11.077 3.955 1.075 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.402 3.267 2.684 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -9.765 3.178 1.992 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -10.725 2.606 -0.835 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -9.402 1.664 -0.110 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -10.822 0.830 -0.786 1.00 0.00 H new ATOM 16 N GLY A 2 -8.626 -0.304 1.478 1.00 0.00 N ATOM 17 CA GLY A 2 -7.185 -0.517 1.667 1.00 0.00 C ATOM 18 C GLY A 2 -6.851 -1.220 2.990 1.00 0.00 C ATOM 19 O GLY A 2 -7.582 -2.114 3.425 1.00 0.00 O ATOM 0 H GLY A 2 -9.002 -0.772 0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.800 -1.111 0.839 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.674 0.445 1.634 1.00 0.00 H new ATOM 23 N ILE A 3 -5.742 -0.819 3.617 1.00 0.00 N ATOM 24 CA ILE A 3 -5.209 -1.375 4.875 1.00 0.00 C ATOM 25 C ILE A 3 -4.763 -0.248 5.831 1.00 0.00 C ATOM 26 O ILE A 3 -4.781 0.929 5.463 1.00 0.00 O ATOM 27 CB ILE A 3 -4.074 -2.396 4.579 1.00 0.00 C ATOM 28 CG1 ILE A 3 -2.801 -1.732 4.002 1.00 0.00 C ATOM 29 CG2 ILE A 3 -4.582 -3.537 3.670 1.00 0.00 C ATOM 30 CD1 ILE A 3 -1.680 -2.743 3.708 1.00 0.00 C ATOM 0 H ILE A 3 -5.162 -0.065 3.250 1.00 0.00 H new ATOM 0 HA ILE A 3 -6.003 -1.919 5.387 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.781 -2.827 5.536 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.057 -1.204 3.084 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.435 -0.986 4.707 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.770 -4.238 3.478 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.402 -4.058 4.164 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.934 -3.121 2.726 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.813 -2.219 3.305 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.400 -3.253 4.629 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.031 -3.475 2.980 1.00 0.00 H new ATOM 41 N ASN A 4 -4.346 -0.594 7.055 1.00 0.00 N ATOM 42 CA ASN A 4 -3.893 0.350 8.084 1.00 0.00 C ATOM 43 C ASN A 4 -2.467 -0.006 8.548 1.00 0.00 C ATOM 44 O ASN A 4 -2.276 -0.719 9.536 1.00 0.00 O ATOM 45 CB ASN A 4 -4.924 0.403 9.226 1.00 0.00 C ATOM 46 CG ASN A 4 -4.613 1.545 10.180 1.00 0.00 C ATOM 47 OD1 ASN A 4 -4.732 2.714 9.839 1.00 0.00 O ATOM 48 ND2 ASN A 4 -4.185 1.263 11.389 1.00 0.00 N ATOM 0 H ASN A 4 -4.313 -1.565 7.366 1.00 0.00 H new ATOM 0 HA ASN A 4 -3.829 1.358 7.674 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -5.925 0.530 8.813 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.921 -0.542 9.769 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.954 2.016 12.037 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.083 0.291 11.680 1.00 0.00 H new ATOM 54 N VAL A 5 -1.466 0.459 7.793 1.00 0.00 N ATOM 55 CA VAL A 5 -0.028 0.186 8.006 1.00 0.00 C ATOM 56 C VAL A 5 0.766 1.470 7.749 1.00 0.00 C ATOM 57 O VAL A 5 0.368 2.282 6.916 1.00 0.00 O ATOM 58 CB VAL A 5 0.483 -0.937 7.069 1.00 0.00 C ATOM 59 CG1 VAL A 5 1.853 -1.466 7.513 1.00 0.00 C ATOM 60 CG2 VAL A 5 -0.448 -2.155 7.007 1.00 0.00 C ATOM 0 H VAL A 5 -1.634 1.059 6.985 1.00 0.00 H new ATOM 0 HA VAL A 5 0.111 -0.148 9.034 1.00 0.00 H new ATOM 0 HB VAL A 5 0.533 -0.462 6.089 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.178 -2.252 6.831 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.578 -0.653 7.501 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.777 -1.870 8.523 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.027 -2.901 6.332 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.552 -2.585 8.003 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.427 -1.846 6.641 1.00 0.00 H new ATOM 70 N LYS A 6 1.890 1.671 8.439 1.00 0.00 N ATOM 71 CA LYS A 6 2.792 2.818 8.236 1.00 0.00 C ATOM 72 C LYS A 6 3.749 2.578 7.057 1.00 0.00 C ATOM 73 O LYS A 6 4.006 1.435 6.674 1.00 0.00 O ATOM 74 CB LYS A 6 3.529 3.077 9.566 1.00 0.00 C ATOM 75 CG LYS A 6 3.646 4.572 9.906 1.00 0.00 C ATOM 76 CD LYS A 6 3.725 4.746 11.431 1.00 0.00 C ATOM 77 CE LYS A 6 4.004 6.199 11.841 1.00 0.00 C ATOM 78 NZ LYS A 6 5.436 6.411 12.178 1.00 0.00 N ATOM 0 H LYS A 6 2.209 1.033 9.168 1.00 0.00 H new ATOM 0 HA LYS A 6 2.225 3.709 7.965 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.002 2.567 10.372 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.527 2.643 9.512 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.533 4.995 9.435 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.787 5.114 9.511 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.788 4.418 11.880 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.510 4.102 11.827 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.719 6.867 11.029 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.386 6.460 12.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.585 7.404 12.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.702 5.791 12.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.024 6.187 11.350 1.00 0.00 H new ATOM 88 N CYS A 7 4.290 3.655 6.492 1.00 0.00 N ATOM 89 CA CYS A 7 5.227 3.648 5.362 1.00 0.00 C ATOM 90 C CYS A 7 6.300 4.742 5.513 1.00 0.00 C ATOM 91 O CYS A 7 6.107 5.727 6.234 1.00 0.00 O ATOM 92 CB CYS A 7 4.435 3.802 4.049 1.00 0.00 C ATOM 93 SG CYS A 7 3.190 5.124 4.019 1.00 0.00 S ATOM 0 H CYS A 7 4.081 4.598 6.820 1.00 0.00 H new ATOM 0 HA CYS A 7 5.758 2.697 5.344 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.143 3.979 3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.937 2.856 3.836 1.00 0.00 H new ATOM 97 N LYS A 8 7.429 4.565 4.809 1.00 0.00 N ATOM 98 CA LYS A 8 8.602 5.466 4.844 1.00 0.00 C ATOM 99 C LYS A 8 8.904 6.152 3.497 1.00 0.00 C ATOM 100 O LYS A 8 9.600 7.165 3.476 1.00 0.00 O ATOM 101 CB LYS A 8 9.825 4.679 5.364 1.00 0.00 C ATOM 102 CG LYS A 8 10.871 5.582 6.041 1.00 0.00 C ATOM 103 CD LYS A 8 12.300 5.248 5.591 1.00 0.00 C ATOM 104 CE LYS A 8 13.268 6.294 6.153 1.00 0.00 C ATOM 105 NZ LYS A 8 14.662 6.056 5.696 1.00 0.00 N ATOM 0 H LYS A 8 7.559 3.771 4.182 1.00 0.00 H new ATOM 0 HA LYS A 8 8.365 6.284 5.525 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.490 3.923 6.074 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.291 4.150 4.533 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.653 6.625 5.810 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.797 5.473 7.123 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.580 4.254 5.939 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.356 5.232 4.503 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.948 7.289 5.843 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.234 6.273 7.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.288 6.784 6.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.976 5.117 6.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.699 6.101 4.658 1.00 0.00 H new ATOM 115 N HIS A 9 8.360 5.631 2.390 1.00 0.00 N ATOM 116 CA HIS A 9 8.509 6.184 1.035 1.00 0.00 C ATOM 117 C HIS A 9 7.253 5.949 0.179 1.00 0.00 C ATOM 118 O HIS A 9 6.467 6.875 -0.014 1.00 0.00 O ATOM 119 CB HIS A 9 9.771 5.594 0.369 1.00 0.00 C ATOM 120 CG HIS A 9 11.017 6.374 0.680 1.00 0.00 C ATOM 121 ND1 HIS A 9 11.317 7.628 0.199 1.00 0.00 N ATOM 122 CD2 HIS A 9 12.063 5.979 1.471 1.00 0.00 C ATOM 123 CE1 HIS A 9 12.513 7.989 0.690 1.00 0.00 C ATOM 124 NE2 HIS A 9 13.014 7.012 1.474 1.00 0.00 N ATOM 0 H HIS A 9 7.787 4.788 2.412 1.00 0.00 H new ATOM 0 HA HIS A 9 8.628 7.265 1.114 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.902 4.564 0.700 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.626 5.566 -0.711 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.142 5.040 1.999 1.00 0.00 H new ATOM 0 HE1 HIS A 9 13.005 8.929 0.486 1.00 0.00 H new ATOM 0 HE2 HIS A 9 13.905 7.022 1.970 1.00 0.00 H new ATOM 132 N SER A 10 7.052 4.712 -0.301 1.00 0.00 N ATOM 133 CA SER A 10 5.970 4.288 -1.223 1.00 0.00 C ATOM 134 C SER A 10 6.106 2.823 -1.642 1.00 0.00 C ATOM 135 O SER A 10 5.180 2.035 -1.446 1.00 0.00 O ATOM 136 CB SER A 10 5.917 5.167 -2.486 1.00 0.00 C ATOM 137 OG SER A 10 7.205 5.313 -3.067 1.00 0.00 O ATOM 0 H SER A 10 7.666 3.937 -0.048 1.00 0.00 H new ATOM 0 HA SER A 10 5.042 4.407 -0.664 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.236 4.723 -3.212 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.517 6.149 -2.232 1.00 0.00 H new ATOM 0 HG SER A 10 7.141 5.874 -3.868 1.00 0.00 H new ATOM 142 N ARG A 11 7.283 2.423 -2.135 1.00 0.00 N ATOM 143 CA ARG A 11 7.592 1.042 -2.560 1.00 0.00 C ATOM 144 C ARG A 11 7.516 0.012 -1.423 1.00 0.00 C ATOM 145 O ARG A 11 7.244 -1.162 -1.664 1.00 0.00 O ATOM 146 CB ARG A 11 8.961 1.055 -3.268 1.00 0.00 C ATOM 147 CG ARG A 11 9.164 -0.159 -4.188 1.00 0.00 C ATOM 148 CD ARG A 11 10.075 0.216 -5.369 1.00 0.00 C ATOM 149 NE ARG A 11 10.261 -0.904 -6.314 1.00 0.00 N ATOM 150 CZ ARG A 11 9.385 -1.382 -7.184 1.00 0.00 C ATOM 151 NH1 ARG A 11 8.185 -0.889 -7.313 1.00 0.00 N ATOM 152 NH2 ARG A 11 9.702 -2.383 -7.953 1.00 0.00 N ATOM 0 H ARG A 11 8.070 3.061 -2.255 1.00 0.00 H new ATOM 0 HA ARG A 11 6.822 0.709 -3.255 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.054 1.969 -3.854 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.753 1.075 -2.519 1.00 0.00 H new ATOM 0 HG2 ARG A 11 9.606 -0.981 -3.625 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.201 -0.508 -4.559 1.00 0.00 H new ATOM 0 HD2 ARG A 11 9.647 1.067 -5.898 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.046 0.532 -4.989 1.00 0.00 H new ATOM 0 HE ARG A 11 11.172 -1.363 -6.294 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.890 -0.105 -6.731 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.541 -1.287 -7.996 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.629 -2.803 -7.887 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.023 -2.747 -8.622 1.00 0.00 H new ATOM 163 N GLN A 12 7.663 0.469 -0.179 1.00 0.00 N ATOM 164 CA GLN A 12 7.491 -0.342 1.037 1.00 0.00 C ATOM 165 C GLN A 12 6.018 -0.679 1.342 1.00 0.00 C ATOM 166 O GLN A 12 5.762 -1.630 2.076 1.00 0.00 O ATOM 167 CB GLN A 12 8.116 0.345 2.268 1.00 0.00 C ATOM 168 CG GLN A 12 9.388 1.170 1.981 1.00 0.00 C ATOM 169 CD GLN A 12 10.262 1.431 3.211 1.00 0.00 C ATOM 170 OE1 GLN A 12 11.464 1.630 3.107 1.00 0.00 O ATOM 171 NE2 GLN A 12 9.723 1.460 4.413 1.00 0.00 N ATOM 0 H GLN A 12 7.911 1.438 0.021 1.00 0.00 H new ATOM 0 HA GLN A 12 8.012 -1.277 0.833 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.370 1.001 2.717 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.356 -0.418 3.008 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.983 0.649 1.231 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.096 2.127 1.548 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.723 1.297 4.527 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.306 1.645 5.229 1.00 0.00 H new ATOM 178 N CYS A 13 5.051 0.072 0.789 1.00 0.00 N ATOM 179 CA CYS A 13 3.615 -0.211 0.891 1.00 0.00 C ATOM 180 C CYS A 13 3.155 -1.255 -0.153 1.00 0.00 C ATOM 181 O CYS A 13 2.212 -1.999 0.104 1.00 0.00 O ATOM 182 CB CYS A 13 2.854 1.122 0.765 1.00 0.00 C ATOM 183 SG CYS A 13 1.050 1.020 0.688 1.00 0.00 S ATOM 0 H CYS A 13 5.254 0.912 0.247 1.00 0.00 H new ATOM 0 HA CYS A 13 3.396 -0.660 1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.124 1.750 1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.205 1.631 -0.132 1.00 0.00 H new ATOM 187 N LEU A 14 3.849 -1.401 -1.295 1.00 0.00 N ATOM 188 CA LEU A 14 3.540 -2.466 -2.265 1.00 0.00 C ATOM 189 C LEU A 14 3.661 -3.881 -1.670 1.00 0.00 C ATOM 190 O LEU A 14 2.792 -4.707 -1.946 1.00 0.00 O ATOM 191 CB LEU A 14 4.400 -2.330 -3.538 1.00 0.00 C ATOM 192 CG LEU A 14 3.785 -1.430 -4.626 1.00 0.00 C ATOM 193 CD1 LEU A 14 4.786 -1.279 -5.772 1.00 0.00 C ATOM 194 CD2 LEU A 14 2.497 -2.019 -5.220 1.00 0.00 C ATOM 0 H LEU A 14 4.625 -0.798 -1.568 1.00 0.00 H new ATOM 0 HA LEU A 14 2.493 -2.332 -2.537 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.376 -1.931 -3.262 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.568 -3.322 -3.956 1.00 0.00 H new ATOM 0 HG LEU A 14 3.549 -0.476 -4.154 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.358 -0.643 -6.547 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.704 -0.826 -5.396 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.010 -2.260 -6.191 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.106 -1.344 -5.982 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.714 -2.988 -5.670 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.756 -2.143 -4.430 1.00 0.00 H new ATOM 205 N LYS A 15 4.666 -4.152 -0.820 1.00 0.00 N ATOM 206 CA LYS A 15 4.808 -5.438 -0.096 1.00 0.00 C ATOM 207 C LYS A 15 3.523 -5.832 0.666 1.00 0.00 C ATOM 208 O LYS A 15 2.923 -6.846 0.299 1.00 0.00 O ATOM 209 CB LYS A 15 6.038 -5.445 0.845 1.00 0.00 C ATOM 210 CG LYS A 15 7.241 -6.238 0.318 1.00 0.00 C ATOM 211 CD LYS A 15 8.137 -5.442 -0.640 1.00 0.00 C ATOM 212 CE LYS A 15 9.360 -6.305 -0.985 1.00 0.00 C ATOM 213 NZ LYS A 15 10.447 -5.510 -1.617 1.00 0.00 N ATOM 0 H LYS A 15 5.409 -3.485 -0.611 1.00 0.00 H new ATOM 0 HA LYS A 15 4.974 -6.197 -0.861 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.348 -4.415 1.024 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.740 -5.860 1.808 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.840 -6.576 1.164 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.880 -7.130 -0.194 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.588 -5.182 -1.545 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.451 -4.506 -0.177 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.737 -6.777 -0.078 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.059 -7.106 -1.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.252 -6.132 -1.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.096 -5.080 -2.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.754 -4.761 -0.964 1.00 0.00 H new ATOM 223 N PRO A 16 3.055 -5.061 1.676 1.00 0.00 N ATOM 224 CA PRO A 16 1.851 -5.393 2.431 1.00 0.00 C ATOM 225 C PRO A 16 0.570 -5.285 1.587 1.00 0.00 C ATOM 226 O PRO A 16 -0.324 -6.101 1.786 1.00 0.00 O ATOM 227 CB PRO A 16 1.843 -4.463 3.653 1.00 0.00 C ATOM 228 CG PRO A 16 2.642 -3.251 3.192 1.00 0.00 C ATOM 229 CD PRO A 16 3.676 -3.882 2.259 1.00 0.00 C ATOM 0 HA PRO A 16 1.866 -6.437 2.744 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.828 -4.188 3.940 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.301 -4.938 4.520 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.016 -2.524 2.674 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.111 -2.731 4.027 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.975 -3.179 1.482 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.578 -4.152 2.808 1.00 0.00 H new ATOM 234 N CYS A 17 0.472 -4.370 0.611 1.00 0.00 N ATOM 235 CA CYS A 17 -0.685 -4.319 -0.298 1.00 0.00 C ATOM 236 C CYS A 17 -0.843 -5.590 -1.147 1.00 0.00 C ATOM 237 O CYS A 17 -1.937 -6.156 -1.221 1.00 0.00 O ATOM 238 CB CYS A 17 -0.592 -3.103 -1.232 1.00 0.00 C ATOM 239 SG CYS A 17 -0.985 -1.513 -0.477 1.00 0.00 S ATOM 0 H CYS A 17 1.178 -3.656 0.430 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.563 -4.236 0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.419 -3.054 -1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.265 -3.262 -2.075 1.00 0.00 H new ATOM 243 N LYS A 18 0.236 -6.052 -1.788 1.00 0.00 N ATOM 244 CA LYS A 18 0.191 -7.219 -2.680 1.00 0.00 C ATOM 245 C LYS A 18 -0.014 -8.515 -1.896 1.00 0.00 C ATOM 246 O LYS A 18 -0.818 -9.356 -2.295 1.00 0.00 O ATOM 247 CB LYS A 18 1.454 -7.239 -3.561 1.00 0.00 C ATOM 248 CG LYS A 18 1.183 -7.921 -4.909 1.00 0.00 C ATOM 249 CD LYS A 18 2.345 -7.679 -5.888 1.00 0.00 C ATOM 250 CE LYS A 18 1.947 -7.977 -7.341 1.00 0.00 C ATOM 251 NZ LYS A 18 1.770 -9.431 -7.596 1.00 0.00 N ATOM 0 H LYS A 18 1.161 -5.631 -1.705 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.673 -7.139 -3.340 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.798 -6.219 -3.730 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.255 -7.764 -3.040 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.045 -8.992 -4.759 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.256 -7.537 -5.336 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.676 -6.644 -5.808 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.191 -8.307 -5.608 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.019 -7.455 -7.575 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.711 -7.584 -8.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.502 -9.579 -8.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.662 -9.929 -7.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.022 -9.804 -6.977 1.00 0.00 H new ATOM 261 N ASP A 19 0.636 -8.644 -0.737 1.00 0.00 N ATOM 262 CA ASP A 19 0.467 -9.788 0.169 1.00 0.00 C ATOM 263 C ASP A 19 -0.918 -9.833 0.858 1.00 0.00 C ATOM 264 O ASP A 19 -1.407 -10.918 1.184 1.00 0.00 O ATOM 265 CB ASP A 19 1.607 -9.786 1.201 1.00 0.00 C ATOM 266 CG ASP A 19 1.738 -11.125 1.949 1.00 0.00 C ATOM 267 OD1 ASP A 19 1.835 -12.190 1.291 1.00 0.00 O ATOM 268 OD2 ASP A 19 1.798 -11.117 3.203 1.00 0.00 O ATOM 0 H ASP A 19 1.302 -7.951 -0.395 1.00 0.00 H new ATOM 0 HA ASP A 19 0.514 -10.695 -0.434 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.547 -9.564 0.696 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.436 -8.987 1.923 1.00 0.00 H new ATOM 272 N ALA A 20 -1.594 -8.686 1.026 1.00 0.00 N ATOM 273 CA ALA A 20 -2.993 -8.604 1.475 1.00 0.00 C ATOM 274 C ALA A 20 -4.017 -9.093 0.419 1.00 0.00 C ATOM 275 O ALA A 20 -5.171 -9.361 0.766 1.00 0.00 O ATOM 276 CB ALA A 20 -3.306 -7.155 1.883 1.00 0.00 C ATOM 0 H ALA A 20 -1.176 -7.772 0.850 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.095 -9.278 2.326 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.341 -7.087 2.217 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.643 -6.854 2.694 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.156 -6.496 1.028 1.00 0.00 H new ATOM 282 N GLY A 21 -3.623 -9.205 -0.857 1.00 0.00 N ATOM 283 CA GLY A 21 -4.485 -9.629 -1.974 1.00 0.00 C ATOM 284 C GLY A 21 -5.057 -8.477 -2.821 1.00 0.00 C ATOM 285 O GLY A 21 -5.817 -8.734 -3.757 1.00 0.00 O ATOM 0 H GLY A 21 -2.669 -8.998 -1.151 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.913 -10.291 -2.625 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.314 -10.213 -1.574 1.00 0.00 H new ATOM 289 N MET A 22 -4.716 -7.216 -2.514 1.00 0.00 N ATOM 290 CA MET A 22 -5.095 -6.027 -3.299 1.00 0.00 C ATOM 291 C MET A 22 -4.250 -5.888 -4.586 1.00 0.00 C ATOM 292 O MET A 22 -3.248 -6.588 -4.772 1.00 0.00 O ATOM 293 CB MET A 22 -4.978 -4.762 -2.423 1.00 0.00 C ATOM 294 CG MET A 22 -6.167 -4.577 -1.472 1.00 0.00 C ATOM 295 SD MET A 22 -6.230 -5.690 -0.040 1.00 0.00 S ATOM 296 CE MET A 22 -7.309 -4.712 1.042 1.00 0.00 C ATOM 0 H MET A 22 -4.155 -6.987 -1.693 1.00 0.00 H new ATOM 0 HA MET A 22 -6.131 -6.149 -3.614 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.059 -4.815 -1.840 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.897 -3.887 -3.068 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.157 -3.550 -1.107 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.086 -4.703 -2.044 1.00 0.00 H new ATOM 0 HE1 MET A 22 -7.462 -5.244 1.981 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.844 -3.747 1.244 1.00 0.00 H new ATOM 0 HE3 MET A 22 -8.270 -4.556 0.552 1.00 0.00 H new ATOM 304 N ARG A 23 -4.657 -4.971 -5.477 1.00 0.00 N ATOM 305 CA ARG A 23 -3.987 -4.670 -6.757 1.00 0.00 C ATOM 306 C ARG A 23 -2.928 -3.577 -6.592 1.00 0.00 C ATOM 307 O ARG A 23 -1.730 -3.863 -6.618 1.00 0.00 O ATOM 308 CB ARG A 23 -5.063 -4.284 -7.797 1.00 0.00 C ATOM 309 CG ARG A 23 -4.473 -3.905 -9.175 1.00 0.00 C ATOM 310 CD ARG A 23 -4.839 -4.880 -10.299 1.00 0.00 C ATOM 311 NE ARG A 23 -4.506 -6.283 -9.961 1.00 0.00 N ATOM 312 CZ ARG A 23 -3.326 -6.873 -10.014 1.00 0.00 C ATOM 313 NH1 ARG A 23 -2.255 -6.246 -10.410 1.00 0.00 N ATOM 314 NH2 ARG A 23 -3.202 -8.121 -9.659 1.00 0.00 N ATOM 0 H ARG A 23 -5.488 -4.399 -5.324 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.454 -5.553 -7.108 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.753 -5.118 -7.922 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.643 -3.444 -7.415 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.820 -2.908 -9.446 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.387 -3.853 -9.092 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.906 -4.803 -10.510 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.313 -4.594 -11.210 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.284 -6.865 -9.649 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.312 -5.267 -10.692 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.360 -6.734 -10.438 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.017 -8.644 -9.339 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.289 -8.575 -9.701 1.00 0.00 H new ATOM 325 N PHE A 24 -3.370 -2.329 -6.442 1.00 0.00 N ATOM 326 CA PHE A 24 -2.507 -1.160 -6.265 1.00 0.00 C ATOM 327 C PHE A 24 -1.923 -1.097 -4.848 1.00 0.00 C ATOM 328 O PHE A 24 -2.429 -1.732 -3.919 1.00 0.00 O ATOM 329 CB PHE A 24 -3.318 0.109 -6.578 1.00 0.00 C ATOM 330 CG PHE A 24 -3.372 0.493 -8.045 1.00 0.00 C ATOM 331 CD1 PHE A 24 -2.188 0.859 -8.715 1.00 0.00 C ATOM 332 CD2 PHE A 24 -4.604 0.547 -8.729 1.00 0.00 C ATOM 333 CE1 PHE A 24 -2.230 1.264 -10.061 1.00 0.00 C ATOM 334 CE2 PHE A 24 -4.645 0.959 -10.075 1.00 0.00 C ATOM 335 CZ PHE A 24 -3.460 1.315 -10.742 1.00 0.00 C ATOM 0 H PHE A 24 -4.363 -2.096 -6.440 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.664 -1.237 -6.952 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.337 -0.032 -6.218 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.893 0.941 -6.016 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.243 0.828 -8.192 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.516 0.272 -8.220 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.318 1.536 -10.572 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.590 1.002 -10.596 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.494 1.627 -11.775 1.00 0.00 H new ATOM 344 N GLY A 25 -0.885 -0.278 -4.680 1.00 0.00 N ATOM 345 CA GLY A 25 -0.276 0.006 -3.385 1.00 0.00 C ATOM 346 C GLY A 25 0.635 1.232 -3.426 1.00 0.00 C ATOM 347 O GLY A 25 1.538 1.295 -4.263 1.00 0.00 O ATOM 0 H GLY A 25 -0.438 0.214 -5.454 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.060 0.164 -2.645 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.300 -0.860 -3.059 1.00 0.00 H new ATOM 351 N LYS A 26 0.408 2.205 -2.535 1.00 0.00 N ATOM 352 CA LYS A 26 1.238 3.417 -2.393 1.00 0.00 C ATOM 353 C LYS A 26 1.119 4.034 -0.996 1.00 0.00 C ATOM 354 O LYS A 26 0.087 3.914 -0.339 1.00 0.00 O ATOM 355 CB LYS A 26 0.820 4.455 -3.457 1.00 0.00 C ATOM 356 CG LYS A 26 2.033 5.155 -4.091 1.00 0.00 C ATOM 357 CD LYS A 26 1.563 6.254 -5.059 1.00 0.00 C ATOM 358 CE LYS A 26 2.560 6.459 -6.208 1.00 0.00 C ATOM 359 NZ LYS A 26 1.935 7.204 -7.333 1.00 0.00 N ATOM 0 H LYS A 26 -0.372 2.175 -1.878 1.00 0.00 H new ATOM 0 HA LYS A 26 2.279 3.127 -2.538 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.239 3.961 -4.236 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.170 5.201 -2.999 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.660 5.589 -3.312 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.645 4.427 -4.624 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.587 5.988 -5.466 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.437 7.190 -4.514 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.430 7.005 -5.845 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.916 5.491 -6.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.631 7.329 -8.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.119 6.669 -7.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.618 8.136 -6.998 1.00 0.00 H new ATOM 369 N CYS A 27 2.160 4.737 -0.561 1.00 0.00 N ATOM 370 CA CYS A 27 2.134 5.548 0.657 1.00 0.00 C ATOM 371 C CYS A 27 1.376 6.864 0.383 1.00 0.00 C ATOM 372 O CYS A 27 1.814 7.676 -0.436 1.00 0.00 O ATOM 373 CB CYS A 27 3.586 5.781 1.093 1.00 0.00 C ATOM 374 SG CYS A 27 3.878 6.528 2.718 1.00 0.00 S ATOM 0 H CYS A 27 3.056 4.762 -1.048 1.00 0.00 H new ATOM 0 HA CYS A 27 1.606 5.045 1.467 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.100 4.820 1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.062 6.414 0.344 1.00 0.00 H new ATOM 378 N THR A 28 0.240 7.074 1.050 1.00 0.00 N ATOM 379 CA THR A 28 -0.586 8.295 0.993 1.00 0.00 C ATOM 380 C THR A 28 -1.007 8.699 2.406 1.00 0.00 C ATOM 381 O THR A 28 -1.179 7.843 3.271 1.00 0.00 O ATOM 382 CB THR A 28 -1.821 8.095 0.094 1.00 0.00 C ATOM 383 OG1 THR A 28 -2.300 9.362 -0.305 1.00 0.00 O ATOM 384 CG2 THR A 28 -2.989 7.364 0.763 1.00 0.00 C ATOM 0 H THR A 28 -0.153 6.370 1.675 1.00 0.00 H new ATOM 0 HA THR A 28 0.011 9.095 0.555 1.00 0.00 H new ATOM 0 HB THR A 28 -1.483 7.476 -0.737 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.086 9.249 -0.880 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.812 7.269 0.055 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.665 6.372 1.078 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.322 7.930 1.633 1.00 0.00 H new ATOM 392 N ASN A 29 -1.182 9.994 2.674 1.00 0.00 N ATOM 393 CA ASN A 29 -1.573 10.501 4.000 1.00 0.00 C ATOM 394 C ASN A 29 -0.664 10.000 5.166 1.00 0.00 C ATOM 395 O ASN A 29 -1.115 9.841 6.303 1.00 0.00 O ATOM 396 CB ASN A 29 -3.080 10.191 4.180 1.00 0.00 C ATOM 397 CG ASN A 29 -3.774 11.125 5.153 1.00 0.00 C ATOM 398 OD1 ASN A 29 -4.067 10.793 6.293 1.00 0.00 O ATOM 399 ND2 ASN A 29 -4.088 12.327 4.722 1.00 0.00 N ATOM 0 H ASN A 29 -1.057 10.728 1.977 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.417 11.579 4.047 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.575 10.254 3.211 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.193 9.165 4.529 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.574 12.979 5.338 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.845 12.608 3.772 1.00 0.00 H new ATOM 405 N GLY A 30 0.614 9.700 4.886 1.00 0.00 N ATOM 406 CA GLY A 30 1.568 9.097 5.838 1.00 0.00 C ATOM 407 C GLY A 30 1.241 7.646 6.246 1.00 0.00 C ATOM 408 O GLY A 30 1.588 7.223 7.354 1.00 0.00 O ATOM 0 H GLY A 30 1.026 9.873 3.969 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.564 9.120 5.397 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.603 9.714 6.736 1.00 0.00 H new ATOM 412 N LYS A 31 0.534 6.895 5.391 1.00 0.00 N ATOM 413 CA LYS A 31 0.038 5.527 5.627 1.00 0.00 C ATOM 414 C LYS A 31 -0.050 4.728 4.323 1.00 0.00 C ATOM 415 O LYS A 31 -0.070 5.278 3.226 1.00 0.00 O ATOM 416 CB LYS A 31 -1.342 5.624 6.317 1.00 0.00 C ATOM 417 CG LYS A 31 -1.382 4.906 7.678 1.00 0.00 C ATOM 418 CD LYS A 31 -2.255 5.652 8.701 1.00 0.00 C ATOM 419 CE LYS A 31 -1.584 6.933 9.233 1.00 0.00 C ATOM 420 NZ LYS A 31 -0.434 6.635 10.129 1.00 0.00 N ATOM 0 H LYS A 31 0.278 7.241 4.466 1.00 0.00 H new ATOM 0 HA LYS A 31 0.737 4.993 6.271 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.599 6.674 6.458 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.101 5.195 5.663 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.767 3.895 7.543 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.368 4.812 8.068 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.208 5.911 8.239 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.476 4.988 9.537 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.241 7.537 8.393 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.319 7.528 9.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.078 7.520 10.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.743 5.997 10.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.324 6.179 9.581 1.00 0.00 H new ATOM 430 N CYS A 32 -0.073 3.409 4.425 1.00 0.00 N ATOM 431 CA CYS A 32 -0.194 2.536 3.271 1.00 0.00 C ATOM 432 C CYS A 32 -1.650 2.509 2.772 1.00 0.00 C ATOM 433 O CYS A 32 -2.584 2.331 3.556 1.00 0.00 O ATOM 434 CB CYS A 32 0.320 1.152 3.672 1.00 0.00 C ATOM 435 SG CYS A 32 0.464 -0.041 2.323 1.00 0.00 S ATOM 0 H CYS A 32 -0.008 2.913 5.314 1.00 0.00 H new ATOM 0 HA CYS A 32 0.405 2.901 2.437 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.298 1.267 4.138 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.348 0.740 4.429 1.00 0.00 H new ATOM 439 N HIS A 33 -1.835 2.666 1.464 1.00 0.00 N ATOM 440 CA HIS A 33 -3.115 2.643 0.761 1.00 0.00 C ATOM 441 C HIS A 33 -3.028 1.631 -0.378 1.00 0.00 C ATOM 442 O HIS A 33 -2.079 1.640 -1.160 1.00 0.00 O ATOM 443 CB HIS A 33 -3.432 4.054 0.239 1.00 0.00 C ATOM 444 CG HIS A 33 -4.179 4.114 -1.074 1.00 0.00 C ATOM 445 ND1 HIS A 33 -5.489 3.756 -1.311 1.00 0.00 N ATOM 446 CD2 HIS A 33 -3.645 4.499 -2.278 1.00 0.00 C ATOM 447 CE1 HIS A 33 -5.736 3.924 -2.622 1.00 0.00 C ATOM 448 NE2 HIS A 33 -4.642 4.382 -3.255 1.00 0.00 N ATOM 0 H HIS A 33 -1.051 2.822 0.830 1.00 0.00 H new ATOM 0 HA HIS A 33 -3.921 2.343 1.431 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.018 4.578 0.994 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.495 4.600 0.128 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.632 4.834 -2.444 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.682 3.719 -3.100 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.555 4.600 -4.248 1.00 0.00 H new ATOM 456 N CYS A 34 -4.059 0.799 -0.471 1.00 0.00 N ATOM 457 CA CYS A 34 -4.248 -0.206 -1.506 1.00 0.00 C ATOM 458 C CYS A 34 -5.684 -0.110 -2.044 1.00 0.00 C ATOM 459 O CYS A 34 -6.568 0.439 -1.377 1.00 0.00 O ATOM 460 CB CYS A 34 -4.005 -1.607 -0.916 1.00 0.00 C ATOM 461 SG CYS A 34 -2.784 -1.796 0.403 1.00 0.00 S ATOM 0 H CYS A 34 -4.821 0.809 0.207 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.542 -0.035 -2.319 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.959 -1.976 -0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.711 -2.264 -1.735 1.00 0.00 H new ATOM 465 N THR A 35 -5.944 -0.707 -3.205 1.00 0.00 N ATOM 466 CA THR A 35 -7.277 -0.747 -3.837 1.00 0.00 C ATOM 467 C THR A 35 -7.507 -2.086 -4.553 1.00 0.00 C ATOM 468 O THR A 35 -6.537 -2.768 -4.907 1.00 0.00 O ATOM 469 CB THR A 35 -7.506 0.441 -4.811 1.00 0.00 C ATOM 470 OG1 THR A 35 -6.312 1.083 -5.204 1.00 0.00 O ATOM 471 CG2 THR A 35 -8.356 1.540 -4.173 1.00 0.00 C ATOM 0 H THR A 35 -5.227 -1.187 -3.749 1.00 0.00 H new ATOM 0 HA THR A 35 -8.008 -0.651 -3.034 1.00 0.00 H new ATOM 0 HB THR A 35 -7.996 -0.017 -5.670 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.522 1.819 -5.816 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.494 2.353 -4.886 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.328 1.133 -3.895 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.853 1.919 -3.283 1.00 0.00 H new ATOM 479 N PRO A 36 -8.776 -2.500 -4.747 1.00 0.00 N ATOM 480 CA PRO A 36 -9.107 -3.765 -5.400 1.00 0.00 C ATOM 481 C PRO A 36 -8.769 -3.734 -6.902 1.00 0.00 C ATOM 482 O PRO A 36 -8.579 -2.668 -7.499 1.00 0.00 O ATOM 483 CB PRO A 36 -10.607 -3.969 -5.150 1.00 0.00 C ATOM 484 CG PRO A 36 -11.145 -2.542 -5.047 1.00 0.00 C ATOM 485 CD PRO A 36 -9.997 -1.792 -4.378 1.00 0.00 C ATOM 0 HA PRO A 36 -8.522 -4.593 -4.998 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.079 -4.519 -5.964 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.789 -4.534 -4.236 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.381 -2.128 -6.027 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.058 -2.496 -4.453 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.962 -0.755 -4.713 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.123 -1.773 -3.296 1.00 0.00 H new ATOM 490 N LYS A 37 -8.716 -4.922 -7.513 1.00 0.00 N ATOM 491 CA LYS A 37 -8.555 -5.115 -8.964 1.00 0.00 C ATOM 492 C LYS A 37 -9.759 -4.578 -9.757 1.00 0.00 C ATOM 493 O LYS A 37 -10.917 -4.874 -9.382 1.00 0.00 O ATOM 494 CB LYS A 37 -8.241 -6.601 -9.242 1.00 0.00 C ATOM 495 CG LYS A 37 -7.942 -6.876 -10.729 1.00 0.00 C ATOM 496 CD LYS A 37 -9.143 -7.477 -11.471 1.00 0.00 C ATOM 497 CE LYS A 37 -8.988 -7.296 -12.989 1.00 0.00 C ATOM 498 NZ LYS A 37 -8.911 -8.590 -13.717 1.00 0.00 N ATOM 0 H LYS A 37 -8.785 -5.802 -7.001 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.711 -4.524 -9.319 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.385 -6.906 -8.641 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -9.086 -7.212 -8.926 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.648 -5.946 -11.215 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.094 -7.557 -10.805 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.231 -8.537 -11.233 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.062 -6.998 -11.134 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.831 -6.719 -13.370 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.088 -6.716 -13.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.807 -8.409 -14.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.091 -9.132 -13.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.781 -9.135 -13.549 1.00 0.00 H new TER 508 LYS A 37