USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=6 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 Set 1.1: A 4 ASN : amide:sc= 0.917 K(o=2,f=-6.3!) USER MOD Set 1.2: A 31 LYS NZ :NH3+ -161:sc= 1.06 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ 150:sc= 0.0231 (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 9 HIS : no HD1:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.233 X(o=-0.23,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= -0.0067 X(o=-0.0067,f=-0.0067) USER MOD Single : A 33 HIS : no HD1:sc= -0.0112 X(o=-0.011,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.17 USER MOD Single : A 37 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00854) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.241 2.279 1.595 1.00 0.00 N ATOM 2 CA VAL A 1 -10.726 0.937 1.195 1.00 0.00 C ATOM 3 C VAL A 1 -9.199 0.890 1.296 1.00 0.00 C ATOM 4 O VAL A 1 -8.533 1.893 1.036 1.00 0.00 O ATOM 5 CB VAL A 1 -11.237 0.511 -0.199 1.00 0.00 C ATOM 6 CG1 VAL A 1 -10.695 1.361 -1.355 1.00 0.00 C ATOM 7 CG2 VAL A 1 -10.928 -0.962 -0.500 1.00 0.00 C ATOM 0 H1 VAL A 1 -12.120 2.482 1.077 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.432 2.287 2.617 1.00 0.00 H new ATOM 0 H3 VAL A 1 -10.531 3.005 1.369 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.123 0.204 1.897 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.314 0.669 -0.141 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -11.103 0.996 -2.298 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -10.989 2.401 -1.211 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -9.607 1.292 -1.379 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.305 -1.218 -1.490 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -9.850 -1.121 -0.470 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -11.409 -1.594 0.246 1.00 0.00 H new ATOM 16 N GLY A 2 -8.642 -0.253 1.714 1.00 0.00 N ATOM 17 CA GLY A 2 -7.197 -0.466 1.868 1.00 0.00 C ATOM 18 C GLY A 2 -6.849 -1.247 3.139 1.00 0.00 C ATOM 19 O GLY A 2 -7.614 -2.108 3.581 1.00 0.00 O ATOM 0 H GLY A 2 -9.195 -1.074 1.960 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.818 -1.005 1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.691 0.499 1.889 1.00 0.00 H new ATOM 23 N ILE A 3 -5.698 -0.917 3.729 1.00 0.00 N ATOM 24 CA ILE A 3 -5.167 -1.494 4.978 1.00 0.00 C ATOM 25 C ILE A 3 -4.715 -0.376 5.943 1.00 0.00 C ATOM 26 O ILE A 3 -4.780 0.807 5.601 1.00 0.00 O ATOM 27 CB ILE A 3 -4.039 -2.518 4.670 1.00 0.00 C ATOM 28 CG1 ILE A 3 -2.772 -1.849 4.088 1.00 0.00 C ATOM 29 CG2 ILE A 3 -4.563 -3.644 3.755 1.00 0.00 C ATOM 30 CD1 ILE A 3 -1.653 -2.846 3.752 1.00 0.00 C ATOM 0 H ILE A 3 -5.078 -0.209 3.336 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.960 -2.044 5.484 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.736 -2.962 5.618 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.042 -1.300 3.186 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.395 -1.119 4.804 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.759 -4.351 3.551 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.385 -4.162 4.250 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.917 -3.216 2.817 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.795 -2.308 3.348 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.355 -3.377 4.656 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.013 -3.561 3.013 1.00 0.00 H new ATOM 41 N ASN A 4 -4.247 -0.730 7.145 1.00 0.00 N ATOM 42 CA ASN A 4 -3.796 0.217 8.175 1.00 0.00 C ATOM 43 C ASN A 4 -2.365 -0.121 8.633 1.00 0.00 C ATOM 44 O ASN A 4 -2.160 -0.820 9.628 1.00 0.00 O ATOM 45 CB ASN A 4 -4.829 0.254 9.319 1.00 0.00 C ATOM 46 CG ASN A 4 -4.505 1.334 10.338 1.00 0.00 C ATOM 47 OD1 ASN A 4 -4.545 2.525 10.055 1.00 0.00 O ATOM 48 ND2 ASN A 4 -4.157 0.969 11.551 1.00 0.00 N ATOM 0 H ASN A 4 -4.169 -1.704 7.437 1.00 0.00 H new ATOM 0 HA ASN A 4 -3.739 1.226 7.768 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -5.822 0.430 8.906 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.857 -0.716 9.815 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.923 1.675 12.249 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.121 -0.021 11.795 1.00 0.00 H new ATOM 54 N VAL A 5 -1.376 0.345 7.862 1.00 0.00 N ATOM 55 CA VAL A 5 0.064 0.077 8.054 1.00 0.00 C ATOM 56 C VAL A 5 0.857 1.362 7.780 1.00 0.00 C ATOM 57 O VAL A 5 0.488 2.130 6.893 1.00 0.00 O ATOM 58 CB VAL A 5 0.557 -1.049 7.110 1.00 0.00 C ATOM 59 CG1 VAL A 5 1.952 -1.547 7.509 1.00 0.00 C ATOM 60 CG2 VAL A 5 -0.363 -2.278 7.090 1.00 0.00 C ATOM 0 H VAL A 5 -1.558 0.942 7.055 1.00 0.00 H new ATOM 0 HA VAL A 5 0.221 -0.250 9.082 1.00 0.00 H new ATOM 0 HB VAL A 5 0.566 -0.589 6.122 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.266 -2.336 6.826 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.661 -0.721 7.460 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.921 -1.939 8.526 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.043 -3.026 6.409 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.429 -2.699 8.093 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.357 -1.983 6.754 1.00 0.00 H new ATOM 70 N LYS A 6 1.942 1.618 8.516 1.00 0.00 N ATOM 71 CA LYS A 6 2.838 2.776 8.301 1.00 0.00 C ATOM 72 C LYS A 6 3.755 2.554 7.080 1.00 0.00 C ATOM 73 O LYS A 6 4.050 1.417 6.716 1.00 0.00 O ATOM 74 CB LYS A 6 3.639 3.006 9.603 1.00 0.00 C ATOM 75 CG LYS A 6 3.780 4.469 10.057 1.00 0.00 C ATOM 76 CD LYS A 6 4.676 5.340 9.162 1.00 0.00 C ATOM 77 CE LYS A 6 5.356 6.483 9.929 1.00 0.00 C ATOM 78 NZ LYS A 6 4.390 7.456 10.505 1.00 0.00 N ATOM 0 H LYS A 6 2.234 1.023 9.291 1.00 0.00 H new ATOM 0 HA LYS A 6 2.256 3.669 8.076 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.162 2.442 10.404 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.637 2.589 9.471 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.788 4.918 10.100 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.180 4.483 11.071 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.440 4.713 8.702 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.077 5.758 8.353 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.962 6.063 10.732 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.035 7.009 9.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.909 8.203 11.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.828 7.881 9.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.757 6.965 11.168 1.00 0.00 H new ATOM 88 N CYS A 7 4.241 3.639 6.471 1.00 0.00 N ATOM 89 CA CYS A 7 5.177 3.625 5.336 1.00 0.00 C ATOM 90 C CYS A 7 6.240 4.736 5.451 1.00 0.00 C ATOM 91 O CYS A 7 6.049 5.721 6.169 1.00 0.00 O ATOM 92 CB CYS A 7 4.374 3.737 4.028 1.00 0.00 C ATOM 93 SG CYS A 7 3.123 5.054 3.978 1.00 0.00 S ATOM 0 H CYS A 7 3.988 4.583 6.761 1.00 0.00 H new ATOM 0 HA CYS A 7 5.726 2.684 5.341 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.073 3.895 3.207 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.878 2.784 3.846 1.00 0.00 H new ATOM 97 N LYS A 8 7.360 4.575 4.726 1.00 0.00 N ATOM 98 CA LYS A 8 8.536 5.473 4.783 1.00 0.00 C ATOM 99 C LYS A 8 8.876 6.156 3.446 1.00 0.00 C ATOM 100 O LYS A 8 9.587 7.160 3.447 1.00 0.00 O ATOM 101 CB LYS A 8 9.730 4.679 5.352 1.00 0.00 C ATOM 102 CG LYS A 8 10.811 5.553 6.018 1.00 0.00 C ATOM 103 CD LYS A 8 11.321 4.981 7.352 1.00 0.00 C ATOM 104 CE LYS A 8 10.212 4.979 8.421 1.00 0.00 C ATOM 105 NZ LYS A 8 10.706 5.416 9.753 1.00 0.00 N ATOM 0 H LYS A 8 7.480 3.803 4.070 1.00 0.00 H new ATOM 0 HA LYS A 8 8.290 6.304 5.443 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.359 3.960 6.083 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.188 4.106 4.546 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.652 5.663 5.333 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.407 6.551 6.190 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.684 3.964 7.199 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.167 5.572 7.704 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.404 5.637 8.103 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.793 3.976 8.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.923 5.397 10.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.459 4.774 10.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.082 6.383 9.684 1.00 0.00 H new ATOM 115 N HIS A 9 8.328 5.657 2.329 1.00 0.00 N ATOM 116 CA HIS A 9 8.452 6.254 0.989 1.00 0.00 C ATOM 117 C HIS A 9 7.220 5.984 0.108 1.00 0.00 C ATOM 118 O HIS A 9 6.409 6.887 -0.094 1.00 0.00 O ATOM 119 CB HIS A 9 9.736 5.745 0.301 1.00 0.00 C ATOM 120 CG HIS A 9 10.977 6.517 0.666 1.00 0.00 C ATOM 121 ND1 HIS A 9 11.158 7.875 0.521 1.00 0.00 N ATOM 122 CD2 HIS A 9 12.150 6.002 1.148 1.00 0.00 C ATOM 123 CE1 HIS A 9 12.404 8.178 0.921 1.00 0.00 C ATOM 124 NE2 HIS A 9 13.054 7.064 1.310 1.00 0.00 N ATOM 0 H HIS A 9 7.770 4.803 2.331 1.00 0.00 H new ATOM 0 HA HIS A 9 8.515 7.335 1.117 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.884 4.697 0.561 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.598 5.789 -0.779 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.346 4.962 1.365 1.00 0.00 H new ATOM 0 HE1 HIS A 9 12.825 9.173 0.930 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.012 7.004 1.654 1.00 0.00 H new ATOM 132 N SER A 10 7.073 4.755 -0.412 1.00 0.00 N ATOM 133 CA SER A 10 5.978 4.313 -1.304 1.00 0.00 C ATOM 134 C SER A 10 6.108 2.835 -1.692 1.00 0.00 C ATOM 135 O SER A 10 5.207 2.046 -1.406 1.00 0.00 O ATOM 136 CB SER A 10 5.914 5.194 -2.564 1.00 0.00 C ATOM 137 OG SER A 10 5.067 4.615 -3.540 1.00 0.00 O ATOM 0 H SER A 10 7.739 4.008 -0.217 1.00 0.00 H new ATOM 0 HA SER A 10 5.048 4.423 -0.747 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.548 6.186 -2.301 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.915 5.322 -2.975 1.00 0.00 H new ATOM 0 HG SER A 10 5.039 5.191 -4.332 1.00 0.00 H new ATOM 142 N ARG A 11 7.264 2.413 -2.236 1.00 0.00 N ATOM 143 CA ARG A 11 7.544 1.000 -2.581 1.00 0.00 C ATOM 144 C ARG A 11 7.429 0.036 -1.395 1.00 0.00 C ATOM 145 O ARG A 11 7.070 -1.125 -1.581 1.00 0.00 O ATOM 146 CB ARG A 11 8.931 0.867 -3.241 1.00 0.00 C ATOM 147 CG ARG A 11 8.925 1.305 -4.714 1.00 0.00 C ATOM 148 CD ARG A 11 10.226 0.881 -5.414 1.00 0.00 C ATOM 149 NE ARG A 11 10.198 1.172 -6.862 1.00 0.00 N ATOM 150 CZ ARG A 11 9.601 0.472 -7.812 1.00 0.00 C ATOM 151 NH1 ARG A 11 8.910 -0.605 -7.559 1.00 0.00 N ATOM 152 NH2 ARG A 11 9.688 0.847 -9.057 1.00 0.00 N ATOM 0 H ARG A 11 8.037 3.043 -2.451 1.00 0.00 H new ATOM 0 HA ARG A 11 6.767 0.708 -3.288 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.652 1.470 -2.689 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.264 -0.169 -3.174 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.070 0.863 -5.226 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.809 2.387 -4.776 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.069 1.399 -4.957 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.388 -0.186 -5.262 1.00 0.00 H new ATOM 0 HE ARG A 11 10.696 2.009 -7.164 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.815 -0.936 -6.599 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.465 -1.116 -8.321 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.218 1.683 -9.302 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.226 0.304 -9.787 1.00 0.00 H new ATOM 163 N GLN A 12 7.656 0.519 -0.172 1.00 0.00 N ATOM 164 CA GLN A 12 7.496 -0.279 1.053 1.00 0.00 C ATOM 165 C GLN A 12 6.029 -0.635 1.361 1.00 0.00 C ATOM 166 O GLN A 12 5.783 -1.569 2.120 1.00 0.00 O ATOM 167 CB GLN A 12 8.129 0.417 2.272 1.00 0.00 C ATOM 168 CG GLN A 12 9.434 1.181 1.974 1.00 0.00 C ATOM 169 CD GLN A 12 10.317 1.442 3.196 1.00 0.00 C ATOM 170 OE1 GLN A 12 11.512 1.677 3.077 1.00 0.00 O ATOM 171 NE2 GLN A 12 9.794 1.431 4.406 1.00 0.00 N ATOM 0 H GLN A 12 7.957 1.478 0.001 1.00 0.00 H new ATOM 0 HA GLN A 12 8.024 -1.212 0.859 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.404 1.114 2.692 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.330 -0.333 3.037 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.010 0.616 1.241 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.182 2.137 1.514 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.800 1.238 4.530 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.383 1.616 5.218 1.00 0.00 H new ATOM 178 N CYS A 13 5.058 0.085 0.782 1.00 0.00 N ATOM 179 CA CYS A 13 3.625 -0.214 0.883 1.00 0.00 C ATOM 180 C CYS A 13 3.158 -1.245 -0.169 1.00 0.00 C ATOM 181 O CYS A 13 2.224 -2.002 0.093 1.00 0.00 O ATOM 182 CB CYS A 13 2.851 1.108 0.779 1.00 0.00 C ATOM 183 SG CYS A 13 1.048 0.983 0.707 1.00 0.00 S ATOM 0 H CYS A 13 5.253 0.911 0.217 1.00 0.00 H new ATOM 0 HA CYS A 13 3.424 -0.683 1.846 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.116 1.727 1.636 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.193 1.634 -0.112 1.00 0.00 H new ATOM 187 N LEU A 14 3.832 -1.362 -1.324 1.00 0.00 N ATOM 188 CA LEU A 14 3.519 -2.410 -2.306 1.00 0.00 C ATOM 189 C LEU A 14 3.659 -3.829 -1.727 1.00 0.00 C ATOM 190 O LEU A 14 2.798 -4.664 -2.002 1.00 0.00 O ATOM 191 CB LEU A 14 4.363 -2.253 -3.588 1.00 0.00 C ATOM 192 CG LEU A 14 3.746 -1.339 -4.662 1.00 0.00 C ATOM 193 CD1 LEU A 14 4.742 -1.147 -5.809 1.00 0.00 C ATOM 194 CD2 LEU A 14 2.463 -1.930 -5.262 1.00 0.00 C ATOM 0 H LEU A 14 4.596 -0.745 -1.600 1.00 0.00 H new ATOM 0 HA LEU A 14 2.470 -2.278 -2.569 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.342 -1.859 -3.315 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.526 -3.240 -4.021 1.00 0.00 H new ATOM 0 HG LEU A 14 3.508 -0.395 -4.173 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.303 -0.500 -6.568 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.654 -0.690 -5.426 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.979 -2.115 -6.251 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.066 -1.249 -6.014 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.687 -2.891 -5.725 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.724 -2.071 -4.473 1.00 0.00 H new ATOM 205 N LYS A 15 4.676 -4.096 -0.890 1.00 0.00 N ATOM 206 CA LYS A 15 4.835 -5.386 -0.182 1.00 0.00 C ATOM 207 C LYS A 15 3.563 -5.799 0.590 1.00 0.00 C ATOM 208 O LYS A 15 2.963 -6.809 0.214 1.00 0.00 O ATOM 209 CB LYS A 15 6.084 -5.388 0.734 1.00 0.00 C ATOM 210 CG LYS A 15 7.297 -6.165 0.190 1.00 0.00 C ATOM 211 CD LYS A 15 8.472 -5.267 -0.220 1.00 0.00 C ATOM 212 CE LYS A 15 9.720 -6.123 -0.502 1.00 0.00 C ATOM 213 NZ LYS A 15 10.837 -5.826 0.436 1.00 0.00 N ATOM 0 H LYS A 15 5.415 -3.424 -0.682 1.00 0.00 H new ATOM 0 HA LYS A 15 4.992 -6.142 -0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.385 -4.356 0.913 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.806 -5.811 1.699 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.637 -6.869 0.950 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.983 -6.754 -0.672 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.208 -4.692 -1.108 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.685 -4.550 0.573 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.458 -7.178 -0.427 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.053 -5.949 -1.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.653 -6.427 0.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.108 -4.826 0.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.531 -6.017 1.412 1.00 0.00 H new ATOM 223 N PRO A 16 3.103 -5.051 1.616 1.00 0.00 N ATOM 224 CA PRO A 16 1.915 -5.421 2.380 1.00 0.00 C ATOM 225 C PRO A 16 0.623 -5.335 1.556 1.00 0.00 C ATOM 226 O PRO A 16 -0.239 -6.191 1.736 1.00 0.00 O ATOM 227 CB PRO A 16 1.900 -4.507 3.610 1.00 0.00 C ATOM 228 CG PRO A 16 2.697 -3.282 3.167 1.00 0.00 C ATOM 229 CD PRO A 16 3.731 -3.885 2.220 1.00 0.00 C ATOM 0 HA PRO A 16 1.959 -6.469 2.678 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.883 -4.240 3.897 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.358 -4.991 4.473 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.067 -2.548 2.665 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.166 -2.776 4.011 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.027 -3.164 1.458 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.635 -4.167 2.760 1.00 0.00 H new ATOM 234 N CYS A 17 0.485 -4.395 0.608 1.00 0.00 N ATOM 235 CA CYS A 17 -0.686 -4.355 -0.281 1.00 0.00 C ATOM 236 C CYS A 17 -0.833 -5.617 -1.145 1.00 0.00 C ATOM 237 O CYS A 17 -1.916 -6.206 -1.203 1.00 0.00 O ATOM 238 CB CYS A 17 -0.628 -3.130 -1.202 1.00 0.00 C ATOM 239 SG CYS A 17 -1.003 -1.551 -0.413 1.00 0.00 S ATOM 0 H CYS A 17 1.167 -3.656 0.438 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.554 -4.296 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.369 -3.071 -1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.327 -3.281 -2.024 1.00 0.00 H new ATOM 243 N LYS A 18 0.246 -6.046 -1.814 1.00 0.00 N ATOM 244 CA LYS A 18 0.206 -7.208 -2.708 1.00 0.00 C ATOM 245 C LYS A 18 0.036 -8.514 -1.932 1.00 0.00 C ATOM 246 O LYS A 18 -0.750 -9.369 -2.337 1.00 0.00 O ATOM 247 CB LYS A 18 1.452 -7.212 -3.612 1.00 0.00 C ATOM 248 CG LYS A 18 1.142 -7.864 -4.965 1.00 0.00 C ATOM 249 CD LYS A 18 2.334 -7.790 -5.932 1.00 0.00 C ATOM 250 CE LYS A 18 1.823 -7.659 -7.374 1.00 0.00 C ATOM 251 NZ LYS A 18 2.915 -7.808 -8.371 1.00 0.00 N ATOM 0 H LYS A 18 1.162 -5.601 -1.751 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.672 -7.130 -3.349 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.798 -6.190 -3.767 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.262 -7.751 -3.120 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.867 -8.907 -4.809 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.280 -7.371 -5.415 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.966 -6.938 -5.681 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.950 -8.684 -5.834 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.060 -8.415 -7.558 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.346 -6.687 -7.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.525 -7.713 -9.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.632 -7.071 -8.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.354 -8.745 -8.268 1.00 0.00 H new ATOM 261 N ASP A 19 0.697 -8.642 -0.780 1.00 0.00 N ATOM 262 CA ASP A 19 0.563 -9.811 0.100 1.00 0.00 C ATOM 263 C ASP A 19 -0.820 -9.898 0.790 1.00 0.00 C ATOM 264 O ASP A 19 -1.311 -11.000 1.045 1.00 0.00 O ATOM 265 CB ASP A 19 1.710 -9.819 1.122 1.00 0.00 C ATOM 266 CG ASP A 19 2.079 -11.249 1.548 1.00 0.00 C ATOM 267 OD1 ASP A 19 2.814 -11.929 0.789 1.00 0.00 O ATOM 268 OD2 ASP A 19 1.658 -11.695 2.643 1.00 0.00 O ATOM 0 H ASP A 19 1.344 -7.936 -0.427 1.00 0.00 H new ATOM 0 HA ASP A 19 0.631 -10.703 -0.522 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.584 -9.330 0.692 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.420 -9.241 1.999 1.00 0.00 H new ATOM 272 N ALA A 20 -1.491 -8.761 1.028 1.00 0.00 N ATOM 273 CA ALA A 20 -2.880 -8.693 1.505 1.00 0.00 C ATOM 274 C ALA A 20 -3.927 -9.147 0.461 1.00 0.00 C ATOM 275 O ALA A 20 -5.073 -9.423 0.823 1.00 0.00 O ATOM 276 CB ALA A 20 -3.185 -7.259 1.962 1.00 0.00 C ATOM 0 H ALA A 20 -1.072 -7.841 0.891 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.962 -9.395 2.335 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.214 -7.201 2.317 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.507 -6.982 2.769 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.051 -6.574 1.125 1.00 0.00 H new ATOM 282 N GLY A 21 -3.557 -9.219 -0.827 1.00 0.00 N ATOM 283 CA GLY A 21 -4.436 -9.636 -1.927 1.00 0.00 C ATOM 284 C GLY A 21 -5.026 -8.484 -2.756 1.00 0.00 C ATOM 285 O GLY A 21 -5.809 -8.738 -3.674 1.00 0.00 O ATOM 0 H GLY A 21 -2.615 -8.983 -1.138 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.875 -10.293 -2.592 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.256 -10.225 -1.515 1.00 0.00 H new ATOM 289 N MET A 22 -4.681 -7.228 -2.448 1.00 0.00 N ATOM 290 CA MET A 22 -5.079 -6.043 -3.226 1.00 0.00 C ATOM 291 C MET A 22 -4.233 -5.878 -4.508 1.00 0.00 C ATOM 292 O MET A 22 -3.196 -6.528 -4.677 1.00 0.00 O ATOM 293 CB MET A 22 -4.990 -4.783 -2.342 1.00 0.00 C ATOM 294 CG MET A 22 -6.224 -4.601 -1.448 1.00 0.00 C ATOM 295 SD MET A 22 -6.398 -5.773 -0.072 1.00 0.00 S ATOM 296 CE MET A 22 -7.961 -6.566 -0.545 1.00 0.00 C ATOM 0 H MET A 22 -4.107 -7.000 -1.636 1.00 0.00 H new ATOM 0 HA MET A 22 -6.111 -6.184 -3.547 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.099 -4.844 -1.717 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.874 -3.905 -2.978 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.204 -3.591 -1.037 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.114 -4.673 -2.074 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.224 -7.322 0.195 1.00 0.00 H new ATOM 0 HE2 MET A 22 -8.750 -5.815 -0.594 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.849 -7.038 -1.521 1.00 0.00 H new ATOM 304 N ARG A 23 -4.677 -4.995 -5.418 1.00 0.00 N ATOM 305 CA ARG A 23 -4.010 -4.707 -6.702 1.00 0.00 C ATOM 306 C ARG A 23 -2.969 -3.592 -6.560 1.00 0.00 C ATOM 307 O ARG A 23 -1.769 -3.854 -6.625 1.00 0.00 O ATOM 308 CB ARG A 23 -5.084 -4.372 -7.759 1.00 0.00 C ATOM 309 CG ARG A 23 -4.500 -3.940 -9.122 1.00 0.00 C ATOM 310 CD ARG A 23 -4.983 -4.784 -10.310 1.00 0.00 C ATOM 311 NE ARG A 23 -4.672 -6.220 -10.139 1.00 0.00 N ATOM 312 CZ ARG A 23 -3.500 -6.812 -10.281 1.00 0.00 C ATOM 313 NH1 ARG A 23 -2.434 -6.166 -10.661 1.00 0.00 N ATOM 314 NH2 ARG A 23 -3.382 -8.085 -10.036 1.00 0.00 N ATOM 0 H ARG A 23 -5.528 -4.449 -5.280 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.459 -5.589 -7.029 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.721 -5.244 -7.907 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.721 -3.574 -7.377 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.761 -2.897 -9.302 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.412 -3.993 -9.072 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.059 -4.659 -10.429 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.517 -4.420 -11.226 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.453 -6.823 -9.882 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.487 -5.167 -10.860 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.547 -6.659 -10.759 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.194 -8.624 -9.735 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.478 -8.544 -10.145 1.00 0.00 H new ATOM 325 N PHE A 24 -3.434 -2.356 -6.391 1.00 0.00 N ATOM 326 CA PHE A 24 -2.582 -1.179 -6.210 1.00 0.00 C ATOM 327 C PHE A 24 -1.981 -1.128 -4.799 1.00 0.00 C ATOM 328 O PHE A 24 -2.497 -1.747 -3.864 1.00 0.00 O ATOM 329 CB PHE A 24 -3.412 0.083 -6.482 1.00 0.00 C ATOM 330 CG PHE A 24 -3.513 0.485 -7.940 1.00 0.00 C ATOM 331 CD1 PHE A 24 -2.385 1.013 -8.595 1.00 0.00 C ATOM 332 CD2 PHE A 24 -4.735 0.387 -8.632 1.00 0.00 C ATOM 333 CE1 PHE A 24 -2.471 1.431 -9.933 1.00 0.00 C ATOM 334 CE2 PHE A 24 -4.826 0.807 -9.971 1.00 0.00 C ATOM 335 CZ PHE A 24 -3.693 1.329 -10.621 1.00 0.00 C ATOM 0 H PHE A 24 -4.430 -2.139 -6.375 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.751 -1.238 -6.913 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.419 -0.072 -6.094 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.979 0.912 -5.922 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.447 1.097 -8.066 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.606 -0.012 -8.133 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.600 1.830 -10.432 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.765 0.729 -10.500 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.762 1.652 -11.649 1.00 0.00 H new ATOM 344 N GLY A 25 -0.924 -0.329 -4.639 1.00 0.00 N ATOM 345 CA GLY A 25 -0.316 -0.028 -3.348 1.00 0.00 C ATOM 346 C GLY A 25 0.580 1.208 -3.401 1.00 0.00 C ATOM 347 O GLY A 25 1.445 1.299 -4.275 1.00 0.00 O ATOM 0 H GLY A 25 -0.460 0.134 -5.420 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.100 0.127 -2.607 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.271 -0.885 -3.017 1.00 0.00 H new ATOM 351 N LYS A 26 0.371 2.160 -2.486 1.00 0.00 N ATOM 352 CA LYS A 26 1.152 3.407 -2.384 1.00 0.00 C ATOM 353 C LYS A 26 1.041 4.040 -0.998 1.00 0.00 C ATOM 354 O LYS A 26 0.020 3.909 -0.322 1.00 0.00 O ATOM 355 CB LYS A 26 0.672 4.400 -3.469 1.00 0.00 C ATOM 356 CG LYS A 26 1.834 4.865 -4.361 1.00 0.00 C ATOM 357 CD LYS A 26 1.346 5.754 -5.518 1.00 0.00 C ATOM 358 CE LYS A 26 1.956 7.160 -5.442 1.00 0.00 C ATOM 359 NZ LYS A 26 1.145 8.149 -6.199 1.00 0.00 N ATOM 0 H LYS A 26 -0.360 2.088 -1.779 1.00 0.00 H new ATOM 0 HA LYS A 26 2.203 3.164 -2.542 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.093 3.926 -4.084 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.209 5.264 -2.993 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.556 5.416 -3.759 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.353 3.996 -4.765 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.610 5.292 -6.469 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.259 5.826 -5.490 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.029 7.470 -4.400 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.970 7.139 -5.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.586 9.088 -6.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.096 7.866 -7.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.184 8.186 -5.803 1.00 0.00 H new ATOM 369 N CYS A 27 2.081 4.755 -0.580 1.00 0.00 N ATOM 370 CA CYS A 27 2.065 5.551 0.649 1.00 0.00 C ATOM 371 C CYS A 27 1.284 6.863 0.414 1.00 0.00 C ATOM 372 O CYS A 27 1.665 7.671 -0.434 1.00 0.00 O ATOM 373 CB CYS A 27 3.521 5.799 1.070 1.00 0.00 C ATOM 374 SG CYS A 27 3.819 6.491 2.718 1.00 0.00 S ATOM 0 H CYS A 27 2.966 4.801 -1.086 1.00 0.00 H new ATOM 0 HA CYS A 27 1.555 5.025 1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.055 4.851 1.004 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.971 6.470 0.339 1.00 0.00 H new ATOM 378 N THR A 28 0.191 7.074 1.154 1.00 0.00 N ATOM 379 CA THR A 28 -0.650 8.286 1.108 1.00 0.00 C ATOM 380 C THR A 28 -1.077 8.689 2.519 1.00 0.00 C ATOM 381 O THR A 28 -1.253 7.834 3.382 1.00 0.00 O ATOM 382 CB THR A 28 -1.883 8.074 0.207 1.00 0.00 C ATOM 383 OG1 THR A 28 -2.370 9.335 -0.195 1.00 0.00 O ATOM 384 CG2 THR A 28 -3.047 7.331 0.869 1.00 0.00 C ATOM 0 H THR A 28 -0.149 6.386 1.826 1.00 0.00 H new ATOM 0 HA THR A 28 -0.058 9.094 0.678 1.00 0.00 H new ATOM 0 HB THR A 28 -1.537 7.455 -0.621 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.154 9.215 -0.771 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.866 7.231 0.157 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.715 6.341 1.183 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.389 7.892 1.739 1.00 0.00 H new ATOM 392 N ASN A 29 -1.252 9.985 2.787 1.00 0.00 N ATOM 393 CA ASN A 29 -1.620 10.501 4.117 1.00 0.00 C ATOM 394 C ASN A 29 -0.716 9.984 5.277 1.00 0.00 C ATOM 395 O ASN A 29 -1.159 9.848 6.419 1.00 0.00 O ATOM 396 CB ASN A 29 -3.133 10.228 4.308 1.00 0.00 C ATOM 397 CG ASN A 29 -3.780 11.083 5.383 1.00 0.00 C ATOM 398 OD1 ASN A 29 -4.248 10.607 6.409 1.00 0.00 O ATOM 399 ND2 ASN A 29 -3.857 12.379 5.168 1.00 0.00 N ATOM 0 H ASN A 29 -1.142 10.716 2.084 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.436 11.574 4.161 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.646 10.401 3.362 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.274 9.177 4.559 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.306 12.984 5.855 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.468 12.778 4.314 1.00 0.00 H new ATOM 405 N GLY A 30 0.549 9.648 4.979 1.00 0.00 N ATOM 406 CA GLY A 30 1.514 9.062 5.927 1.00 0.00 C ATOM 407 C GLY A 30 1.283 7.579 6.268 1.00 0.00 C ATOM 408 O GLY A 30 1.817 7.091 7.269 1.00 0.00 O ATOM 0 H GLY A 30 0.941 9.780 4.047 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.517 9.171 5.513 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.486 9.639 6.851 1.00 0.00 H new ATOM 412 N LYS A 31 0.483 6.865 5.465 1.00 0.00 N ATOM 413 CA LYS A 31 0.023 5.485 5.690 1.00 0.00 C ATOM 414 C LYS A 31 -0.093 4.698 4.382 1.00 0.00 C ATOM 415 O LYS A 31 -0.172 5.255 3.291 1.00 0.00 O ATOM 416 CB LYS A 31 -1.331 5.539 6.431 1.00 0.00 C ATOM 417 CG LYS A 31 -1.185 5.033 7.871 1.00 0.00 C ATOM 418 CD LYS A 31 -2.373 5.444 8.744 1.00 0.00 C ATOM 419 CE LYS A 31 -2.115 4.980 10.182 1.00 0.00 C ATOM 420 NZ LYS A 31 -3.365 4.951 10.981 1.00 0.00 N ATOM 0 H LYS A 31 0.119 7.253 4.595 1.00 0.00 H new ATOM 0 HA LYS A 31 0.759 4.958 6.297 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.707 6.562 6.437 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.065 4.933 5.901 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.096 3.947 7.867 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.264 5.426 8.302 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.506 6.525 8.715 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.292 4.999 8.363 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.668 3.986 10.169 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.395 5.647 10.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.130 4.952 11.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.939 5.789 10.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.904 4.091 10.752 1.00 0.00 H new ATOM 430 N CYS A 32 -0.072 3.377 4.478 1.00 0.00 N ATOM 431 CA CYS A 32 -0.191 2.500 3.325 1.00 0.00 C ATOM 432 C CYS A 32 -1.649 2.436 2.839 1.00 0.00 C ATOM 433 O CYS A 32 -2.567 2.191 3.621 1.00 0.00 O ATOM 434 CB CYS A 32 0.355 1.123 3.707 1.00 0.00 C ATOM 435 SG CYS A 32 0.473 -0.072 2.356 1.00 0.00 S ATOM 0 H CYS A 32 0.029 2.881 5.364 1.00 0.00 H new ATOM 0 HA CYS A 32 0.393 2.888 2.491 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.346 1.253 4.141 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.282 0.703 4.486 1.00 0.00 H new ATOM 439 N HIS A 33 -1.848 2.634 1.536 1.00 0.00 N ATOM 440 CA HIS A 33 -3.141 2.591 0.853 1.00 0.00 C ATOM 441 C HIS A 33 -3.069 1.578 -0.289 1.00 0.00 C ATOM 442 O HIS A 33 -2.116 1.570 -1.071 1.00 0.00 O ATOM 443 CB HIS A 33 -3.490 3.999 0.342 1.00 0.00 C ATOM 444 CG HIS A 33 -4.251 4.048 -0.964 1.00 0.00 C ATOM 445 ND1 HIS A 33 -5.560 3.674 -1.185 1.00 0.00 N ATOM 446 CD2 HIS A 33 -3.738 4.444 -2.172 1.00 0.00 C ATOM 447 CE1 HIS A 33 -5.827 3.841 -2.493 1.00 0.00 C ATOM 448 NE2 HIS A 33 -4.745 4.315 -3.137 1.00 0.00 N ATOM 0 H HIS A 33 -1.078 2.838 0.899 1.00 0.00 H new ATOM 0 HA HIS A 33 -3.928 2.276 1.538 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.079 4.508 1.105 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.565 4.564 0.225 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.732 4.795 -2.349 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.776 3.625 -2.960 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.672 4.536 -4.130 1.00 0.00 H new ATOM 456 N CYS A 34 -4.115 0.765 -0.396 1.00 0.00 N ATOM 457 CA CYS A 34 -4.300 -0.248 -1.425 1.00 0.00 C ATOM 458 C CYS A 34 -5.737 -0.166 -1.964 1.00 0.00 C ATOM 459 O CYS A 34 -6.623 0.376 -1.299 1.00 0.00 O ATOM 460 CB CYS A 34 -4.046 -1.643 -0.828 1.00 0.00 C ATOM 461 SG CYS A 34 -2.802 -1.827 0.475 1.00 0.00 S ATOM 0 H CYS A 34 -4.892 0.797 0.264 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.596 -0.076 -2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.993 -2.009 -0.432 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.765 -2.305 -1.647 1.00 0.00 H new ATOM 465 N THR A 35 -5.994 -0.771 -3.120 1.00 0.00 N ATOM 466 CA THR A 35 -7.331 -0.819 -3.743 1.00 0.00 C ATOM 467 C THR A 35 -7.551 -2.163 -4.449 1.00 0.00 C ATOM 468 O THR A 35 -6.577 -2.826 -4.828 1.00 0.00 O ATOM 469 CB THR A 35 -7.571 0.356 -4.729 1.00 0.00 C ATOM 470 OG1 THR A 35 -6.379 0.992 -5.130 1.00 0.00 O ATOM 471 CG2 THR A 35 -8.431 1.457 -4.113 1.00 0.00 C ATOM 0 H THR A 35 -5.277 -1.250 -3.664 1.00 0.00 H new ATOM 0 HA THR A 35 -8.058 -0.715 -2.938 1.00 0.00 H new ATOM 0 HB THR A 35 -8.064 -0.113 -5.580 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.590 1.721 -5.750 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.572 2.258 -4.839 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.401 1.047 -3.832 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.935 1.854 -3.227 1.00 0.00 H new ATOM 479 N PRO A 36 -8.813 -2.607 -4.615 1.00 0.00 N ATOM 480 CA PRO A 36 -9.131 -3.870 -5.273 1.00 0.00 C ATOM 481 C PRO A 36 -8.852 -3.808 -6.784 1.00 0.00 C ATOM 482 O PRO A 36 -8.715 -2.728 -7.375 1.00 0.00 O ATOM 483 CB PRO A 36 -10.616 -4.117 -4.976 1.00 0.00 C ATOM 484 CG PRO A 36 -11.187 -2.707 -4.853 1.00 0.00 C ATOM 485 CD PRO A 36 -10.041 -1.931 -4.212 1.00 0.00 C ATOM 0 HA PRO A 36 -8.509 -4.685 -4.903 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.099 -4.678 -5.776 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.753 -4.688 -4.058 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.460 -2.295 -5.825 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.084 -2.687 -4.235 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.040 -0.893 -4.544 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.139 -1.918 -3.127 1.00 0.00 H new ATOM 490 N LYS A 37 -8.771 -4.986 -7.415 1.00 0.00 N ATOM 491 CA LYS A 37 -8.609 -5.133 -8.871 1.00 0.00 C ATOM 492 C LYS A 37 -9.794 -4.600 -9.688 1.00 0.00 C ATOM 493 O LYS A 37 -9.556 -4.122 -10.823 1.00 0.00 O ATOM 494 CB LYS A 37 -8.214 -6.587 -9.204 1.00 0.00 C ATOM 495 CG LYS A 37 -9.283 -7.665 -8.952 1.00 0.00 C ATOM 496 CD LYS A 37 -10.143 -7.958 -10.196 1.00 0.00 C ATOM 497 CE LYS A 37 -11.186 -9.052 -9.926 1.00 0.00 C ATOM 498 NZ LYS A 37 -10.583 -10.396 -9.731 1.00 0.00 N ATOM 0 H LYS A 37 -8.817 -5.878 -6.923 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.791 -4.486 -9.186 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.927 -6.630 -10.255 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.329 -6.842 -8.621 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.795 -8.585 -8.629 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.931 -7.344 -8.136 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.648 -7.045 -10.512 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.498 -8.266 -11.019 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.761 -8.786 -9.039 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.886 -9.092 -10.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.338 -11.100 -9.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.014 -10.646 -10.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.974 -10.384 -8.888 1.00 0.00 H new TER 508 LYS A 37