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+ -114:sc= 0.00181 (180deg=-0.133) USER MOD Single : A 4 ASN : amide:sc= -0.0675 X(o=-0.067,f=-0.53) 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= -0.225 X(o=-0.22,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= -0.0563 K(o=-0.056,f=-0.64) USER MOD Single : A 31 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.055) USER MOD Single : A 33 HIS : no HD1:sc=-0.00111 X(o=-0.0011,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.141 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.559 -2.123 0.228 1.00 0.00 N ATOM 2 CA VAL A 1 -10.895 -1.034 1.004 1.00 0.00 C ATOM 3 C VAL A 1 -9.371 -1.205 1.021 1.00 0.00 C ATOM 4 O VAL A 1 -8.856 -2.221 0.550 1.00 0.00 O ATOM 5 CB VAL A 1 -11.464 -0.885 2.435 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.945 -0.484 2.415 1.00 0.00 C ATOM 7 CG2 VAL A 1 -11.313 -2.141 3.303 1.00 0.00 C ATOM 0 H1 VAL A 1 -12.006 -1.722 -0.621 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.850 -2.829 -0.055 1.00 0.00 H new ATOM 0 H3 VAL A 1 -12.284 -2.578 0.819 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.121 -0.103 0.484 1.00 0.00 H new ATOM 0 HB VAL A 1 -10.861 -0.096 2.884 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -13.310 -0.389 3.438 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -13.057 0.470 1.900 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.522 -1.248 1.894 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.736 -1.954 4.290 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -11.839 -2.973 2.834 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -10.256 -2.390 3.403 1.00 0.00 H new ATOM 16 N GLY A 2 -8.640 -0.217 1.550 1.00 0.00 N ATOM 17 CA GLY A 2 -7.198 -0.298 1.819 1.00 0.00 C ATOM 18 C GLY A 2 -6.863 -0.999 3.145 1.00 0.00 C ATOM 19 O GLY A 2 -7.651 -1.795 3.662 1.00 0.00 O ATOM 0 H GLY A 2 -9.044 0.683 1.809 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.713 -0.832 1.002 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.781 0.709 1.834 1.00 0.00 H new ATOM 23 N ILE A 3 -5.692 -0.683 3.704 1.00 0.00 N ATOM 24 CA ILE A 3 -5.173 -1.255 4.965 1.00 0.00 C ATOM 25 C ILE A 3 -4.712 -0.147 5.936 1.00 0.00 C ATOM 26 O ILE A 3 -4.761 1.038 5.599 1.00 0.00 O ATOM 27 CB ILE A 3 -4.070 -2.309 4.687 1.00 0.00 C ATOM 28 CG1 ILE A 3 -2.784 -1.679 4.110 1.00 0.00 C ATOM 29 CG2 ILE A 3 -4.617 -3.433 3.786 1.00 0.00 C ATOM 30 CD1 ILE A 3 -1.694 -2.712 3.794 1.00 0.00 C ATOM 0 H ILE A 3 -5.056 -0.004 3.286 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.988 -1.780 5.463 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.784 -2.748 5.643 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.032 -1.132 3.200 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.392 -0.953 4.822 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.831 -4.165 3.600 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.457 -3.920 4.281 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.951 -3.010 2.838 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.817 -2.204 3.392 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.420 -3.242 4.706 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.070 -3.424 3.059 1.00 0.00 H new ATOM 41 N ASN A 4 -4.254 -0.517 7.138 1.00 0.00 N ATOM 42 CA ASN A 4 -3.785 0.417 8.172 1.00 0.00 C ATOM 43 C ASN A 4 -2.367 0.048 8.646 1.00 0.00 C ATOM 44 O ASN A 4 -2.182 -0.634 9.657 1.00 0.00 O ATOM 45 CB ASN A 4 -4.819 0.497 9.311 1.00 0.00 C ATOM 46 CG ASN A 4 -4.492 1.618 10.289 1.00 0.00 C ATOM 47 OD1 ASN A 4 -4.563 2.795 9.965 1.00 0.00 O ATOM 48 ND2 ASN A 4 -4.102 1.306 11.505 1.00 0.00 N ATOM 0 H ASN A 4 -4.197 -1.494 7.426 1.00 0.00 H new ATOM 0 HA ASN A 4 -3.700 1.420 7.753 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -5.812 0.658 8.891 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.849 -0.454 9.843 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.862 2.043 12.168 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.039 0.327 11.785 1.00 0.00 H new ATOM 54 N VAL A 5 -1.364 0.484 7.878 1.00 0.00 N ATOM 55 CA VAL A 5 0.071 0.195 8.081 1.00 0.00 C ATOM 56 C VAL A 5 0.881 1.468 7.808 1.00 0.00 C ATOM 57 O VAL A 5 0.500 2.264 6.951 1.00 0.00 O ATOM 58 CB VAL A 5 0.556 -0.942 7.144 1.00 0.00 C ATOM 59 CG1 VAL A 5 1.941 -1.463 7.548 1.00 0.00 C ATOM 60 CG2 VAL A 5 -0.380 -2.159 7.128 1.00 0.00 C ATOM 0 H VAL A 5 -1.530 1.073 7.062 1.00 0.00 H new ATOM 0 HA VAL A 5 0.217 -0.133 9.110 1.00 0.00 H new ATOM 0 HB VAL A 5 0.578 -0.482 6.156 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.244 -2.258 6.867 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.664 -0.649 7.500 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.901 -1.853 8.565 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.019 -2.916 6.453 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.455 -2.573 8.133 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.369 -1.853 6.787 1.00 0.00 H new ATOM 70 N LYS A 6 1.989 1.688 8.520 1.00 0.00 N ATOM 71 CA LYS A 6 2.886 2.843 8.301 1.00 0.00 C ATOM 72 C LYS A 6 3.815 2.634 7.089 1.00 0.00 C ATOM 73 O LYS A 6 4.020 1.504 6.643 1.00 0.00 O ATOM 74 CB LYS A 6 3.666 3.123 9.606 1.00 0.00 C ATOM 75 CG LYS A 6 3.706 4.619 9.967 1.00 0.00 C ATOM 76 CD LYS A 6 4.312 4.829 11.364 1.00 0.00 C ATOM 77 CE LYS A 6 4.321 6.313 11.764 1.00 0.00 C ATOM 78 NZ LYS A 6 3.277 6.638 12.773 1.00 0.00 N ATOM 0 H LYS A 6 2.298 1.070 9.271 1.00 0.00 H new ATOM 0 HA LYS A 6 2.288 3.721 8.055 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.207 2.568 10.424 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.685 2.752 9.502 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.294 5.161 9.226 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.698 5.032 9.938 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.742 4.258 12.097 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.331 4.442 11.380 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.301 6.572 12.164 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.167 6.926 10.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.325 7.650 13.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.338 6.417 12.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.437 6.074 13.632 1.00 0.00 H new ATOM 88 N CYS A 7 4.393 3.714 6.563 1.00 0.00 N ATOM 89 CA CYS A 7 5.316 3.680 5.418 1.00 0.00 C ATOM 90 C CYS A 7 6.397 4.776 5.502 1.00 0.00 C ATOM 91 O CYS A 7 6.208 5.793 6.174 1.00 0.00 O ATOM 92 CB CYS A 7 4.500 3.781 4.112 1.00 0.00 C ATOM 93 SG CYS A 7 3.236 5.087 4.044 1.00 0.00 S ATOM 0 H CYS A 7 4.233 4.655 6.923 1.00 0.00 H new ATOM 0 HA CYS A 7 5.855 2.733 5.434 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.195 3.935 3.287 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.010 2.823 3.941 1.00 0.00 H new ATOM 97 N LYS A 8 7.527 4.574 4.800 1.00 0.00 N ATOM 98 CA LYS A 8 8.697 5.485 4.811 1.00 0.00 C ATOM 99 C LYS A 8 8.962 6.170 3.452 1.00 0.00 C ATOM 100 O LYS A 8 9.595 7.224 3.419 1.00 0.00 O ATOM 101 CB LYS A 8 9.932 4.701 5.311 1.00 0.00 C ATOM 102 CG LYS A 8 11.034 5.611 5.891 1.00 0.00 C ATOM 103 CD LYS A 8 12.361 4.898 6.208 1.00 0.00 C ATOM 104 CE LYS A 8 12.432 4.341 7.639 1.00 0.00 C ATOM 105 NZ LYS A 8 13.824 3.957 8.001 1.00 0.00 N ATOM 0 H LYS A 8 7.660 3.761 4.198 1.00 0.00 H new ATOM 0 HA LYS A 8 8.477 6.306 5.494 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.618 3.989 6.075 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.345 4.121 4.486 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.231 6.416 5.183 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.660 6.074 6.804 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.503 4.081 5.501 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.184 5.596 6.057 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.064 5.089 8.341 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.778 3.473 7.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.840 3.585 8.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.164 3.226 7.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.441 4.792 7.940 1.00 0.00 H new ATOM 115 N HIS A 9 8.456 5.607 2.346 1.00 0.00 N ATOM 116 CA HIS A 9 8.613 6.138 0.978 1.00 0.00 C ATOM 117 C HIS A 9 7.367 5.892 0.107 1.00 0.00 C ATOM 118 O HIS A 9 6.513 6.772 0.010 1.00 0.00 O ATOM 119 CB HIS A 9 9.886 5.551 0.331 1.00 0.00 C ATOM 120 CG HIS A 9 11.137 6.340 0.632 1.00 0.00 C ATOM 121 ND1 HIS A 9 11.541 7.487 -0.017 1.00 0.00 N ATOM 122 CD2 HIS A 9 12.092 6.055 1.573 1.00 0.00 C ATOM 123 CE1 HIS A 9 12.709 7.886 0.516 1.00 0.00 C ATOM 124 NE2 HIS A 9 13.087 7.041 1.492 1.00 0.00 N ATOM 0 H HIS A 9 7.910 4.746 2.375 1.00 0.00 H new ATOM 0 HA HIS A 9 8.722 7.220 1.047 1.00 0.00 H new ATOM 0 HB2 HIS A 9 10.020 4.527 0.678 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.746 5.506 -0.749 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.081 5.219 2.256 1.00 0.00 H new ATOM 0 HE1 HIS A 9 13.264 8.759 0.205 1.00 0.00 H new ATOM 0 HE2 HIS A 9 13.931 7.105 2.061 1.00 0.00 H new ATOM 132 N SER A 10 7.243 4.711 -0.518 1.00 0.00 N ATOM 133 CA SER A 10 6.079 4.294 -1.325 1.00 0.00 C ATOM 134 C SER A 10 6.153 2.805 -1.697 1.00 0.00 C ATOM 135 O SER A 10 5.216 2.053 -1.422 1.00 0.00 O ATOM 136 CB SER A 10 5.900 5.204 -2.565 1.00 0.00 C ATOM 137 OG SER A 10 6.295 4.589 -3.778 1.00 0.00 O ATOM 0 H SER A 10 7.970 3.997 -0.476 1.00 0.00 H new ATOM 0 HA SER A 10 5.187 4.416 -0.711 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.854 5.500 -2.641 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.480 6.116 -2.423 1.00 0.00 H new ATOM 0 HG SER A 10 6.156 5.213 -4.521 1.00 0.00 H new ATOM 142 N ARG A 11 7.309 2.338 -2.195 1.00 0.00 N ATOM 143 CA ARG A 11 7.584 0.932 -2.550 1.00 0.00 C ATOM 144 C ARG A 11 7.440 -0.035 -1.367 1.00 0.00 C ATOM 145 O ARG A 11 7.045 -1.183 -1.555 1.00 0.00 O ATOM 146 CB ARG A 11 8.982 0.875 -3.192 1.00 0.00 C ATOM 147 CG ARG A 11 9.304 -0.483 -3.841 1.00 0.00 C ATOM 148 CD ARG A 11 10.631 -0.455 -4.618 1.00 0.00 C ATOM 149 NE ARG A 11 10.581 0.424 -5.808 1.00 0.00 N ATOM 150 CZ ARG A 11 10.051 0.153 -6.988 1.00 0.00 C ATOM 151 NH1 ARG A 11 9.458 -0.981 -7.246 1.00 0.00 N ATOM 152 NH2 ARG A 11 10.102 1.028 -7.950 1.00 0.00 N ATOM 0 H ARG A 11 8.107 2.949 -2.369 1.00 0.00 H new ATOM 0 HA ARG A 11 6.832 0.590 -3.261 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.059 1.657 -3.947 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.732 1.092 -2.431 1.00 0.00 H new ATOM 0 HG2 ARG A 11 9.353 -1.250 -3.069 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.495 -0.762 -4.516 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.428 -0.117 -3.955 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.885 -1.468 -4.931 1.00 0.00 H new ATOM 0 HE ARG A 11 11.005 1.346 -5.705 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.391 -1.697 -6.523 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.062 -1.151 -8.170 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.553 1.930 -7.796 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.691 0.812 -8.858 1.00 0.00 H new ATOM 163 N GLN A 12 7.681 0.438 -0.141 1.00 0.00 N ATOM 164 CA GLN A 12 7.500 -0.348 1.090 1.00 0.00 C ATOM 165 C GLN A 12 6.026 -0.676 1.397 1.00 0.00 C ATOM 166 O GLN A 12 5.755 -1.599 2.162 1.00 0.00 O ATOM 167 CB GLN A 12 8.145 0.349 2.307 1.00 0.00 C ATOM 168 CG GLN A 12 9.469 1.087 2.018 1.00 0.00 C ATOM 169 CD GLN A 12 10.327 1.375 3.255 1.00 0.00 C ATOM 170 OE1 GLN A 12 11.521 1.616 3.159 1.00 0.00 O ATOM 171 NE2 GLN A 12 9.781 1.392 4.456 1.00 0.00 N ATOM 0 H GLN A 12 8.011 1.388 0.030 1.00 0.00 H new ATOM 0 HA GLN A 12 8.009 -1.294 0.905 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.431 1.064 2.716 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.326 -0.398 3.080 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.055 0.492 1.317 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.242 2.031 1.523 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.786 1.195 4.567 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.353 1.603 5.274 1.00 0.00 H new ATOM 178 N CYS A 13 5.075 0.054 0.799 1.00 0.00 N ATOM 179 CA CYS A 13 3.636 -0.217 0.899 1.00 0.00 C ATOM 180 C CYS A 13 3.138 -1.246 -0.139 1.00 0.00 C ATOM 181 O CYS A 13 2.177 -1.973 0.124 1.00 0.00 O ATOM 182 CB CYS A 13 2.888 1.115 0.785 1.00 0.00 C ATOM 183 SG CYS A 13 1.082 1.014 0.718 1.00 0.00 S ATOM 0 H CYS A 13 5.290 0.866 0.220 1.00 0.00 H new ATOM 0 HA CYS A 13 3.435 -0.677 1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.165 1.737 1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.236 1.628 -0.112 1.00 0.00 H new ATOM 187 N LEU A 14 3.817 -1.398 -1.286 1.00 0.00 N ATOM 188 CA LEU A 14 3.492 -2.456 -2.254 1.00 0.00 C ATOM 189 C LEU A 14 3.621 -3.865 -1.656 1.00 0.00 C ATOM 190 O LEU A 14 2.753 -4.696 -1.920 1.00 0.00 O ATOM 191 CB LEU A 14 4.342 -2.327 -3.535 1.00 0.00 C ATOM 192 CG LEU A 14 3.749 -1.389 -4.603 1.00 0.00 C ATOM 193 CD1 LEU A 14 4.746 -1.225 -5.751 1.00 0.00 C ATOM 194 CD2 LEU A 14 2.451 -1.942 -5.204 1.00 0.00 C ATOM 0 H LEU A 14 4.595 -0.801 -1.566 1.00 0.00 H new ATOM 0 HA LEU A 14 2.444 -2.316 -2.520 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.334 -1.966 -3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.472 -3.317 -3.971 1.00 0.00 H new ATOM 0 HG LEU A 14 3.539 -0.440 -4.109 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.325 -0.561 -6.506 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.674 -0.799 -5.369 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.951 -2.198 -6.197 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.071 -1.246 -5.952 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.649 -2.906 -5.673 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.709 -2.068 -4.415 1.00 0.00 H new ATOM 205 N LYS A 15 4.636 -4.134 -0.818 1.00 0.00 N ATOM 206 CA LYS A 15 4.780 -5.415 -0.091 1.00 0.00 C ATOM 207 C LYS A 15 3.501 -5.812 0.681 1.00 0.00 C ATOM 208 O LYS A 15 2.897 -6.826 0.322 1.00 0.00 O ATOM 209 CB LYS A 15 6.025 -5.393 0.830 1.00 0.00 C ATOM 210 CG LYS A 15 7.244 -6.205 0.365 1.00 0.00 C ATOM 211 CD LYS A 15 8.084 -5.607 -0.774 1.00 0.00 C ATOM 212 CE LYS A 15 7.567 -5.991 -2.168 1.00 0.00 C ATOM 213 NZ LYS A 15 8.686 -6.127 -3.142 1.00 0.00 N ATOM 0 H LYS A 15 5.385 -3.469 -0.622 1.00 0.00 H new ATOM 0 HA LYS A 15 4.931 -6.191 -0.842 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.336 -4.356 0.957 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.727 -5.759 1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.897 -6.358 1.224 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.896 -7.189 0.050 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.090 -4.521 -0.682 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.116 -5.942 -0.671 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.018 -6.931 -2.108 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.866 -5.234 -2.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.305 -6.387 -4.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.194 -5.223 -3.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.341 -6.867 -2.817 1.00 0.00 H new ATOM 223 N PRO A 16 3.027 -5.039 1.682 1.00 0.00 N ATOM 224 CA PRO A 16 1.825 -5.388 2.432 1.00 0.00 C ATOM 225 C PRO A 16 0.536 -5.300 1.602 1.00 0.00 C ATOM 226 O PRO A 16 -0.330 -6.154 1.776 1.00 0.00 O ATOM 227 CB PRO A 16 1.813 -4.470 3.659 1.00 0.00 C ATOM 228 CG PRO A 16 2.628 -3.260 3.214 1.00 0.00 C ATOM 229 CD PRO A 16 3.664 -3.877 2.280 1.00 0.00 C ATOM 0 HA PRO A 16 1.852 -6.436 2.729 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.798 -4.188 3.938 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.259 -4.956 4.527 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.010 -2.522 2.702 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.095 -2.754 4.059 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.972 -3.165 1.515 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.561 -4.164 2.828 1.00 0.00 H new ATOM 234 N CYS A 17 0.404 -4.358 0.660 1.00 0.00 N ATOM 235 CA CYS A 17 -0.776 -4.295 -0.216 1.00 0.00 C ATOM 236 C CYS A 17 -0.950 -5.556 -1.076 1.00 0.00 C ATOM 237 O CYS A 17 -2.041 -6.130 -1.132 1.00 0.00 O ATOM 238 CB CYS A 17 -0.686 -3.079 -1.144 1.00 0.00 C ATOM 239 SG CYS A 17 -1.027 -1.491 -0.360 1.00 0.00 S ATOM 0 H CYS A 17 1.097 -3.630 0.484 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.640 -4.214 0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.314 -3.045 -1.577 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.386 -3.218 -1.968 1.00 0.00 H new ATOM 243 N LYS A 18 0.119 -5.997 -1.748 1.00 0.00 N ATOM 244 CA LYS A 18 0.078 -7.141 -2.665 1.00 0.00 C ATOM 245 C LYS A 18 -0.057 -8.467 -1.909 1.00 0.00 C ATOM 246 O LYS A 18 -0.804 -9.346 -2.342 1.00 0.00 O ATOM 247 CB LYS A 18 1.316 -7.060 -3.576 1.00 0.00 C ATOM 248 CG LYS A 18 1.165 -7.810 -4.910 1.00 0.00 C ATOM 249 CD LYS A 18 2.194 -7.268 -5.919 1.00 0.00 C ATOM 250 CE LYS A 18 2.335 -8.118 -7.190 1.00 0.00 C ATOM 251 NZ LYS A 18 1.097 -8.139 -8.014 1.00 0.00 N ATOM 0 H LYS A 18 1.041 -5.568 -1.671 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.811 -7.102 -3.294 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.533 -6.012 -3.783 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.175 -7.464 -3.040 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.316 -8.879 -4.758 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.155 -7.683 -5.299 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.910 -6.255 -6.202 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.166 -7.201 -5.430 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.158 -7.731 -7.790 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.597 -9.139 -6.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.251 -8.727 -8.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.314 -8.534 -7.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.858 -7.170 -8.307 1.00 0.00 H new ATOM 261 N ASP A 19 0.568 -8.585 -0.734 1.00 0.00 N ATOM 262 CA ASP A 19 0.402 -9.737 0.165 1.00 0.00 C ATOM 263 C ASP A 19 -0.995 -9.804 0.829 1.00 0.00 C ATOM 264 O ASP A 19 -1.506 -10.899 1.070 1.00 0.00 O ATOM 265 CB ASP A 19 1.519 -9.724 1.220 1.00 0.00 C ATOM 266 CG ASP A 19 1.703 -11.105 1.871 1.00 0.00 C ATOM 267 OD1 ASP A 19 2.282 -12.008 1.218 1.00 0.00 O ATOM 268 OD2 ASP A 19 1.295 -11.290 3.044 1.00 0.00 O ATOM 0 H ASP A 19 1.210 -7.879 -0.374 1.00 0.00 H new ATOM 0 HA ASP A 19 0.477 -10.639 -0.443 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.455 -9.413 0.755 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.285 -8.988 1.989 1.00 0.00 H new ATOM 272 N ALA A 20 -1.654 -8.659 1.063 1.00 0.00 N ATOM 273 CA ALA A 20 -3.048 -8.580 1.524 1.00 0.00 C ATOM 274 C ALA A 20 -4.090 -9.017 0.471 1.00 0.00 C ATOM 275 O ALA A 20 -5.247 -9.271 0.817 1.00 0.00 O ATOM 276 CB ALA A 20 -3.339 -7.147 1.995 1.00 0.00 C ATOM 0 H ALA A 20 -1.224 -7.743 0.934 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.148 -9.290 2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.371 -7.080 2.339 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.667 -6.889 2.813 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.186 -6.454 1.168 1.00 0.00 H new ATOM 282 N GLY A 21 -3.699 -9.106 -0.806 1.00 0.00 N ATOM 283 CA GLY A 21 -4.563 -9.511 -1.922 1.00 0.00 C ATOM 284 C GLY A 21 -5.146 -8.354 -2.744 1.00 0.00 C ATOM 285 O GLY A 21 -5.918 -8.595 -3.674 1.00 0.00 O ATOM 0 H GLY A 21 -2.746 -8.892 -1.100 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.992 -10.158 -2.588 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.386 -10.107 -1.527 1.00 0.00 H new ATOM 289 N MET A 22 -4.801 -7.104 -2.414 1.00 0.00 N ATOM 290 CA MET A 22 -5.181 -5.911 -3.185 1.00 0.00 C ATOM 291 C MET A 22 -4.336 -5.755 -4.468 1.00 0.00 C ATOM 292 O MET A 22 -3.309 -6.420 -4.640 1.00 0.00 O ATOM 293 CB MET A 22 -5.070 -4.655 -2.298 1.00 0.00 C ATOM 294 CG MET A 22 -6.281 -4.454 -1.375 1.00 0.00 C ATOM 295 SD MET A 22 -6.429 -5.598 0.026 1.00 0.00 S ATOM 296 CE MET A 22 -7.828 -6.604 -0.542 1.00 0.00 C ATOM 0 H MET A 22 -4.240 -6.888 -1.590 1.00 0.00 H new ATOM 0 HA MET A 22 -6.217 -6.034 -3.502 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.167 -4.726 -1.691 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.958 -3.778 -2.935 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.247 -3.437 -0.983 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.186 -4.533 -1.977 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.056 -7.364 0.205 1.00 0.00 H new ATOM 0 HE2 MET A 22 -8.699 -5.966 -0.688 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.570 -7.087 -1.484 1.00 0.00 H new ATOM 304 N ARG A 23 -4.763 -4.865 -5.377 1.00 0.00 N ATOM 305 CA ARG A 23 -4.089 -4.611 -6.664 1.00 0.00 C ATOM 306 C ARG A 23 -3.039 -3.504 -6.553 1.00 0.00 C ATOM 307 O ARG A 23 -1.843 -3.779 -6.640 1.00 0.00 O ATOM 308 CB ARG A 23 -5.151 -4.318 -7.742 1.00 0.00 C ATOM 309 CG ARG A 23 -4.524 -3.830 -9.066 1.00 0.00 C ATOM 310 CD ARG A 23 -5.349 -4.181 -10.313 1.00 0.00 C ATOM 311 NE ARG A 23 -5.471 -5.642 -10.500 1.00 0.00 N ATOM 312 CZ ARG A 23 -4.505 -6.493 -10.805 1.00 0.00 C ATOM 313 NH1 ARG A 23 -3.299 -6.110 -11.115 1.00 0.00 N ATOM 314 NH2 ARG A 23 -4.736 -7.774 -10.791 1.00 0.00 N ATOM 0 H ARG A 23 -5.596 -4.293 -5.239 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.536 -5.503 -6.960 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.734 -5.220 -7.929 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.844 -3.563 -7.371 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.397 -2.748 -9.019 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.529 -4.264 -9.167 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.343 -3.742 -10.226 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.882 -3.740 -11.193 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.403 -6.038 -10.381 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.067 -5.117 -11.130 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.587 -6.803 -11.343 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.662 -8.122 -10.545 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.991 -8.429 -11.026 1.00 0.00 H new ATOM 325 N PHE A 24 -3.485 -2.261 -6.375 1.00 0.00 N ATOM 326 CA PHE A 24 -2.607 -1.098 -6.213 1.00 0.00 C ATOM 327 C PHE A 24 -2.031 -1.030 -4.791 1.00 0.00 C ATOM 328 O PHE A 24 -2.580 -1.615 -3.852 1.00 0.00 O ATOM 329 CB PHE A 24 -3.389 0.181 -6.542 1.00 0.00 C ATOM 330 CG PHE A 24 -3.401 0.551 -8.014 1.00 0.00 C ATOM 331 CD1 PHE A 24 -2.333 1.295 -8.554 1.00 0.00 C ATOM 332 CD2 PHE A 24 -4.477 0.174 -8.842 1.00 0.00 C ATOM 333 CE1 PHE A 24 -2.340 1.661 -9.913 1.00 0.00 C ATOM 334 CE2 PHE A 24 -4.481 0.538 -10.202 1.00 0.00 C ATOM 335 CZ PHE A 24 -3.414 1.282 -10.738 1.00 0.00 C ATOM 0 H PHE A 24 -4.477 -2.028 -6.339 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.767 -1.195 -6.901 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.418 0.060 -6.202 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.962 1.009 -5.976 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.506 1.585 -7.923 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.299 -0.395 -8.433 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.520 2.233 -10.322 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.305 0.245 -10.835 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.420 1.562 -11.781 1.00 0.00 H new ATOM 344 N GLY A 25 -0.949 -0.267 -4.628 1.00 0.00 N ATOM 345 CA GLY A 25 -0.342 0.028 -3.332 1.00 0.00 C ATOM 346 C GLY A 25 0.599 1.230 -3.390 1.00 0.00 C ATOM 347 O GLY A 25 1.496 1.270 -4.235 1.00 0.00 O ATOM 0 H GLY A 25 -0.462 0.171 -5.410 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.128 0.220 -2.601 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.210 -0.846 -2.985 1.00 0.00 H new ATOM 351 N LYS A 26 0.393 2.213 -2.506 1.00 0.00 N ATOM 352 CA LYS A 26 1.241 3.411 -2.382 1.00 0.00 C ATOM 353 C LYS A 26 1.109 4.061 -1.000 1.00 0.00 C ATOM 354 O LYS A 26 0.060 3.991 -0.363 1.00 0.00 O ATOM 355 CB LYS A 26 0.862 4.416 -3.493 1.00 0.00 C ATOM 356 CG LYS A 26 2.084 5.217 -3.969 1.00 0.00 C ATOM 357 CD LYS A 26 1.703 6.268 -5.019 1.00 0.00 C ATOM 358 CE LYS A 26 2.966 6.976 -5.527 1.00 0.00 C ATOM 359 NZ LYS A 26 2.638 8.228 -6.257 1.00 0.00 N ATOM 0 H LYS A 26 -0.382 2.201 -1.843 1.00 0.00 H new ATOM 0 HA LYS A 26 2.283 3.111 -2.495 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.426 3.880 -4.336 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.099 5.100 -3.121 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.551 5.709 -3.116 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.824 4.536 -4.389 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.182 5.793 -5.850 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.016 6.995 -4.586 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.618 7.206 -4.684 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.519 6.306 -6.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.516 8.679 -6.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.036 8.005 -7.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.132 8.878 -5.622 1.00 0.00 H new ATOM 369 N CYS A 27 2.172 4.716 -0.543 1.00 0.00 N ATOM 370 CA CYS A 27 2.152 5.549 0.662 1.00 0.00 C ATOM 371 C CYS A 27 1.398 6.867 0.378 1.00 0.00 C ATOM 372 O CYS A 27 1.783 7.623 -0.519 1.00 0.00 O ATOM 373 CB CYS A 27 3.606 5.783 1.102 1.00 0.00 C ATOM 374 SG CYS A 27 3.902 6.503 2.741 1.00 0.00 S ATOM 0 H CYS A 27 3.083 4.685 -1.001 1.00 0.00 H new ATOM 0 HA CYS A 27 1.620 5.056 1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.124 4.825 1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.077 6.432 0.364 1.00 0.00 H new ATOM 378 N THR A 28 0.330 7.144 1.129 1.00 0.00 N ATOM 379 CA THR A 28 -0.478 8.378 1.054 1.00 0.00 C ATOM 380 C THR A 28 -0.911 8.814 2.457 1.00 0.00 C ATOM 381 O THR A 28 -1.101 7.973 3.335 1.00 0.00 O ATOM 382 CB THR A 28 -1.707 8.184 0.144 1.00 0.00 C ATOM 383 OG1 THR A 28 -2.169 9.449 -0.276 1.00 0.00 O ATOM 384 CG2 THR A 28 -2.889 7.478 0.815 1.00 0.00 C ATOM 0 H THR A 28 -0.015 6.494 1.836 1.00 0.00 H new ATOM 0 HA THR A 28 0.140 9.163 0.617 1.00 0.00 H new ATOM 0 HB THR A 28 -1.368 7.553 -0.677 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.950 9.336 -0.857 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.709 7.384 0.103 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.580 6.486 1.146 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.220 8.060 1.675 1.00 0.00 H new ATOM 392 N ASN A 29 -1.077 10.116 2.710 1.00 0.00 N ATOM 393 CA ASN A 29 -1.440 10.652 4.036 1.00 0.00 C ATOM 394 C ASN A 29 -0.550 10.124 5.203 1.00 0.00 C ATOM 395 O ASN A 29 -1.004 9.985 6.341 1.00 0.00 O ATOM 396 CB ASN A 29 -2.952 10.399 4.230 1.00 0.00 C ATOM 397 CG ASN A 29 -3.581 11.205 5.357 1.00 0.00 C ATOM 398 OD1 ASN A 29 -3.191 12.323 5.661 1.00 0.00 O ATOM 399 ND2 ASN A 29 -4.604 10.677 5.994 1.00 0.00 N ATOM 0 H ASN A 29 -0.963 10.838 1.998 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.240 11.723 4.067 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.470 10.632 3.300 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.109 9.338 4.426 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.067 11.200 6.737 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.934 9.745 5.745 1.00 0.00 H new ATOM 405 N GLY A 30 0.713 9.770 4.914 1.00 0.00 N ATOM 406 CA GLY A 30 1.659 9.163 5.869 1.00 0.00 C ATOM 407 C GLY A 30 1.387 7.696 6.233 1.00 0.00 C ATOM 408 O GLY A 30 1.888 7.216 7.255 1.00 0.00 O ATOM 0 H GLY A 30 1.116 9.901 3.986 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.664 9.235 5.452 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.651 9.753 6.785 1.00 0.00 H new ATOM 412 N LYS A 31 0.594 6.984 5.424 1.00 0.00 N ATOM 413 CA LYS A 31 0.117 5.615 5.670 1.00 0.00 C ATOM 414 C LYS A 31 -0.006 4.808 4.375 1.00 0.00 C ATOM 415 O LYS A 31 -0.109 5.353 3.280 1.00 0.00 O ATOM 416 CB LYS A 31 -1.242 5.696 6.403 1.00 0.00 C ATOM 417 CG LYS A 31 -1.181 5.050 7.796 1.00 0.00 C ATOM 418 CD LYS A 31 -2.186 5.700 8.757 1.00 0.00 C ATOM 419 CE LYS A 31 -2.159 5.059 10.151 1.00 0.00 C ATOM 420 NZ LYS A 31 -0.845 5.222 10.830 1.00 0.00 N ATOM 0 H LYS A 31 0.251 7.362 4.541 1.00 0.00 H new ATOM 0 HA LYS A 31 0.846 5.091 6.289 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.541 6.740 6.500 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.007 5.200 5.806 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.391 3.983 7.714 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.173 5.147 8.200 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.965 6.764 8.845 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.190 5.616 8.341 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.940 5.505 10.767 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.389 3.997 10.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.910 4.863 11.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.118 4.688 10.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.587 6.229 10.849 1.00 0.00 H new ATOM 430 N CYS A 32 0.026 3.488 4.483 1.00 0.00 N ATOM 431 CA CYS A 32 -0.118 2.597 3.339 1.00 0.00 C ATOM 432 C CYS A 32 -1.575 2.551 2.855 1.00 0.00 C ATOM 433 O CYS A 32 -2.501 2.322 3.637 1.00 0.00 O ATOM 434 CB CYS A 32 0.407 1.213 3.728 1.00 0.00 C ATOM 435 SG CYS A 32 0.497 -0.002 2.389 1.00 0.00 S ATOM 0 H CYS A 32 0.153 3.002 5.370 1.00 0.00 H new ATOM 0 HA CYS A 32 0.469 2.971 2.500 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.403 1.330 4.154 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.231 0.811 4.515 1.00 0.00 H new ATOM 439 N HIS A 33 -1.768 2.747 1.554 1.00 0.00 N ATOM 440 CA HIS A 33 -3.060 2.730 0.873 1.00 0.00 C ATOM 441 C HIS A 33 -3.020 1.711 -0.265 1.00 0.00 C ATOM 442 O HIS A 33 -2.074 1.682 -1.050 1.00 0.00 O ATOM 443 CB HIS A 33 -3.394 4.145 0.365 1.00 0.00 C ATOM 444 CG HIS A 33 -4.178 4.208 -0.926 1.00 0.00 C ATOM 445 ND1 HIS A 33 -5.507 3.899 -1.125 1.00 0.00 N ATOM 446 CD2 HIS A 33 -3.666 4.569 -2.146 1.00 0.00 C ATOM 447 CE1 HIS A 33 -5.787 4.075 -2.429 1.00 0.00 C ATOM 448 NE2 HIS A 33 -4.693 4.485 -3.093 1.00 0.00 N ATOM 0 H HIS A 33 -0.993 2.930 0.916 1.00 0.00 H new ATOM 0 HA HIS A 33 -3.848 2.431 1.564 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.960 4.665 1.138 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.461 4.693 0.230 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.647 4.867 -2.342 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.755 3.910 -2.879 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.625 4.694 -4.089 1.00 0.00 H new ATOM 456 N CYS A 34 -4.083 0.915 -0.367 1.00 0.00 N ATOM 457 CA CYS A 34 -4.290 -0.092 -1.402 1.00 0.00 C ATOM 458 C CYS A 34 -5.721 0.030 -1.947 1.00 0.00 C ATOM 459 O CYS A 34 -6.585 0.642 -1.310 1.00 0.00 O ATOM 460 CB CYS A 34 -4.081 -1.497 -0.808 1.00 0.00 C ATOM 461 SG CYS A 34 -2.850 -1.716 0.503 1.00 0.00 S ATOM 0 H CYS A 34 -4.855 0.957 0.298 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.576 0.064 -2.211 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.041 -1.837 -0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.814 -2.165 -1.627 1.00 0.00 H new ATOM 465 N THR A 35 -6.003 -0.617 -3.076 1.00 0.00 N ATOM 466 CA THR A 35 -7.347 -0.647 -3.683 1.00 0.00 C ATOM 467 C THR A 35 -7.605 -1.995 -4.372 1.00 0.00 C ATOM 468 O THR A 35 -6.647 -2.693 -4.728 1.00 0.00 O ATOM 469 CB THR A 35 -7.570 0.517 -4.681 1.00 0.00 C ATOM 470 OG1 THR A 35 -6.365 1.089 -5.142 1.00 0.00 O ATOM 471 CG2 THR A 35 -8.384 1.648 -4.049 1.00 0.00 C ATOM 0 H THR A 35 -5.306 -1.141 -3.605 1.00 0.00 H new ATOM 0 HA THR A 35 -8.062 -0.520 -2.870 1.00 0.00 H new ATOM 0 HB THR A 35 -8.104 0.067 -5.518 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.566 1.815 -5.768 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.522 2.448 -4.777 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.357 1.267 -3.740 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.854 2.036 -3.179 1.00 0.00 H new ATOM 479 N PRO A 36 -8.879 -2.400 -4.551 1.00 0.00 N ATOM 480 CA PRO A 36 -9.235 -3.663 -5.198 1.00 0.00 C ATOM 481 C PRO A 36 -8.947 -3.644 -6.710 1.00 0.00 C ATOM 482 O PRO A 36 -8.631 -2.601 -7.293 1.00 0.00 O ATOM 483 CB PRO A 36 -10.726 -3.854 -4.891 1.00 0.00 C ATOM 484 CG PRO A 36 -11.255 -2.427 -4.812 1.00 0.00 C ATOM 485 CD PRO A 36 -10.088 -1.668 -4.183 1.00 0.00 C ATOM 0 HA PRO A 36 -8.637 -4.493 -4.822 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.227 -4.426 -5.672 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.878 -4.391 -3.955 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.509 -2.035 -5.797 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.156 -2.363 -4.201 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.048 -0.642 -4.549 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.197 -1.616 -3.100 1.00 0.00 H new ATOM 490 N LYS A 37 -9.052 -4.819 -7.343 1.00 0.00 N ATOM 491 CA LYS A 37 -8.851 -5.021 -8.785 1.00 0.00 C ATOM 492 C LYS A 37 -9.698 -4.107 -9.688 1.00 0.00 C ATOM 493 O LYS A 37 -9.166 -3.653 -10.728 1.00 0.00 O ATOM 494 CB LYS A 37 -9.020 -6.513 -9.116 1.00 0.00 C ATOM 495 CG LYS A 37 -10.427 -7.097 -8.850 1.00 0.00 C ATOM 496 CD LYS A 37 -10.390 -8.287 -7.877 1.00 0.00 C ATOM 497 CE LYS A 37 -11.742 -9.018 -7.853 1.00 0.00 C ATOM 498 NZ LYS A 37 -11.672 -10.351 -8.509 1.00 0.00 N ATOM 0 H LYS A 37 -9.286 -5.682 -6.852 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.830 -4.715 -9.014 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.775 -6.664 -10.167 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.294 -7.081 -8.535 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.071 -6.317 -8.443 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.870 -7.416 -9.794 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.603 -8.980 -8.173 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.144 -7.935 -6.875 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.069 -9.140 -6.820 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.492 -8.407 -8.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.606 -10.807 -8.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.386 -10.235 -9.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.975 -10.945 -8.015 1.00 0.00 H new TER 508 LYS A 37