USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 261 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HE2:sc= -6.8! C(o=-6.8!,f=-11!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -141:sc= -0.177 (180deg=-1.58!) USER MOD Single : A 14 ASN : amide:sc= 0.346 X(o=0.35,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -55:sc= 1.02 USER MOD Single : A 27 ASN :FLIP amide:sc= -0.355 F(o=-3.2,f=-0.36) USER MOD Single : A 30 LYS NZ :NH3+ -148:sc= -0.0783 (180deg=-0.913) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.598 12.471 -5.924 1.00 0.00 N ATOM 2 CA GLY A 1 -8.113 12.560 -6.031 1.00 0.00 C ATOM 3 C GLY A 1 -7.493 12.418 -4.639 1.00 0.00 C ATOM 4 O GLY A 1 -7.545 13.324 -3.831 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.021 12.567 -6.869 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.862 11.550 -5.519 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.948 13.233 -5.309 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.737 11.777 -6.690 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.826 13.514 -6.473 1.00 0.00 H new ATOM 10 N ASP A 2 -6.909 11.287 -4.353 1.00 0.00 N ATOM 11 CA ASP A 2 -6.289 11.088 -3.012 1.00 0.00 C ATOM 12 C ASP A 2 -5.802 9.643 -2.863 1.00 0.00 C ATOM 13 O ASP A 2 -6.583 8.712 -2.874 1.00 0.00 O ATOM 14 CB ASP A 2 -7.409 11.383 -2.013 1.00 0.00 C ATOM 15 CG ASP A 2 -6.976 12.515 -1.081 1.00 0.00 C ATOM 16 OD1 ASP A 2 -6.016 13.193 -1.409 1.00 0.00 O ATOM 17 OD2 ASP A 2 -7.613 12.687 -0.055 1.00 0.00 O ATOM 0 H ASP A 2 -6.834 10.493 -4.989 1.00 0.00 H new ATOM 0 HA ASP A 2 -5.423 11.731 -2.856 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -8.319 11.662 -2.543 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -7.639 10.489 -1.434 1.00 0.00 H new ATOM 22 N CYS A 3 -4.518 9.448 -2.727 1.00 0.00 N ATOM 23 CA CYS A 3 -3.984 8.062 -2.579 1.00 0.00 C ATOM 24 C CYS A 3 -3.305 7.897 -1.221 1.00 0.00 C ATOM 25 O CYS A 3 -3.088 8.853 -0.502 1.00 0.00 O ATOM 26 CB CYS A 3 -2.944 7.908 -3.690 1.00 0.00 C ATOM 27 SG CYS A 3 -1.512 8.955 -3.323 1.00 0.00 S ATOM 0 H CYS A 3 -3.816 10.187 -2.712 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.777 7.317 -2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.635 6.866 -3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.377 8.189 -4.650 1.00 0.00 H new ATOM 32 N LEU A 4 -2.941 6.697 -0.879 1.00 0.00 N ATOM 33 CA LEU A 4 -2.245 6.480 0.413 1.00 0.00 C ATOM 34 C LEU A 4 -0.742 6.353 0.150 1.00 0.00 C ATOM 35 O LEU A 4 -0.328 5.995 -0.932 1.00 0.00 O ATOM 36 CB LEU A 4 -2.823 5.182 0.976 1.00 0.00 C ATOM 37 CG LEU A 4 -4.340 5.322 1.116 1.00 0.00 C ATOM 38 CD1 LEU A 4 -5.015 4.014 0.706 1.00 0.00 C ATOM 39 CD2 LEU A 4 -4.691 5.637 2.571 1.00 0.00 C ATOM 0 H LEU A 4 -3.095 5.858 -1.438 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.385 7.300 1.117 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.583 4.348 0.317 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.376 4.962 1.945 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.689 6.129 0.472 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.096 4.115 0.806 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.767 3.786 -0.330 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.665 3.207 1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.772 5.737 2.671 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.340 4.829 3.213 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.211 6.570 2.867 1.00 0.00 H new ATOM 51 N PRO A 5 0.021 6.673 1.148 1.00 0.00 N ATOM 52 CA PRO A 5 1.505 6.624 1.034 1.00 0.00 C ATOM 53 C PRO A 5 1.995 5.181 0.912 1.00 0.00 C ATOM 54 O PRO A 5 1.223 4.243 0.942 1.00 0.00 O ATOM 55 CB PRO A 5 1.974 7.226 2.354 1.00 0.00 C ATOM 56 CG PRO A 5 0.839 6.975 3.287 1.00 0.00 C ATOM 57 CD PRO A 5 -0.411 7.105 2.473 1.00 0.00 C ATOM 0 HA PRO A 5 1.880 7.150 0.156 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.891 6.753 2.705 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.182 8.291 2.256 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.913 5.982 3.731 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.845 7.692 4.108 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.214 6.478 2.861 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.783 8.130 2.463 1.00 0.00 H new ATOM 65 N HIS A 6 3.281 5.002 0.782 1.00 0.00 N ATOM 66 CA HIS A 6 3.838 3.642 0.666 1.00 0.00 C ATOM 67 C HIS A 6 4.140 3.079 2.056 1.00 0.00 C ATOM 68 O HIS A 6 5.085 2.344 2.258 1.00 0.00 O ATOM 69 CB HIS A 6 5.114 3.814 -0.165 1.00 0.00 C ATOM 70 CG HIS A 6 5.928 2.551 -0.131 1.00 0.00 C ATOM 71 ND1 HIS A 6 7.313 2.570 -0.074 1.00 0.00 N ATOM 72 CD2 HIS A 6 5.572 1.225 -0.146 1.00 0.00 C ATOM 73 CE1 HIS A 6 7.736 1.292 -0.056 1.00 0.00 C ATOM 74 NE2 HIS A 6 6.715 0.432 -0.098 1.00 0.00 N ATOM 0 H HIS A 6 3.970 5.754 0.752 1.00 0.00 H new ATOM 0 HA HIS A 6 3.150 2.939 0.197 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.856 4.062 -1.195 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.702 4.645 0.225 1.00 0.00 H new ATOM 0 HD1 HIS A 6 7.904 3.401 -0.050 1.00 0.00 H new ATOM 0 HD2 HIS A 6 4.559 0.854 -0.189 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.774 0.998 -0.013 1.00 0.00 H new ATOM 82 N LEU A 7 3.326 3.416 3.011 1.00 0.00 N ATOM 83 CA LEU A 7 3.530 2.911 4.383 1.00 0.00 C ATOM 84 C LEU A 7 2.246 3.033 5.220 1.00 0.00 C ATOM 85 O LEU A 7 2.276 2.915 6.430 1.00 0.00 O ATOM 86 CB LEU A 7 4.643 3.779 4.972 1.00 0.00 C ATOM 87 CG LEU A 7 5.981 3.043 4.878 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.031 3.804 5.686 1.00 0.00 C ATOM 89 CD2 LEU A 7 5.830 1.629 5.445 1.00 0.00 C ATOM 0 H LEU A 7 2.519 4.028 2.893 1.00 0.00 H new ATOM 0 HA LEU A 7 3.793 1.853 4.383 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.700 4.726 4.435 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.420 4.015 6.012 1.00 0.00 H new ATOM 0 HG LEU A 7 6.291 2.983 3.835 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.987 3.284 5.622 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.139 4.812 5.285 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.717 3.860 6.728 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.784 1.106 5.377 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.521 1.687 6.489 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.077 1.086 4.873 1.00 0.00 H new ATOM 101 N LYS A 8 1.118 3.252 4.596 1.00 0.00 N ATOM 102 CA LYS A 8 -0.153 3.361 5.374 1.00 0.00 C ATOM 103 C LYS A 8 -1.052 2.171 5.047 1.00 0.00 C ATOM 104 O LYS A 8 -0.715 1.341 4.230 1.00 0.00 O ATOM 105 CB LYS A 8 -0.809 4.663 4.915 1.00 0.00 C ATOM 106 CG LYS A 8 -0.372 5.806 5.835 1.00 0.00 C ATOM 107 CD LYS A 8 -1.423 6.918 5.807 1.00 0.00 C ATOM 108 CE LYS A 8 -2.246 6.874 7.097 1.00 0.00 C ATOM 109 NZ LYS A 8 -1.599 7.866 7.999 1.00 0.00 N ATOM 0 H LYS A 8 1.021 3.360 3.586 1.00 0.00 H new ATOM 0 HA LYS A 8 0.021 3.362 6.450 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.526 4.882 3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.894 4.562 4.933 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.244 5.438 6.853 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.594 6.196 5.513 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.938 7.889 5.705 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.075 6.795 4.942 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.288 7.132 6.909 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.238 5.877 7.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.107 7.894 8.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.610 7.591 8.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.627 8.807 7.557 1.00 0.00 H new ATOM 123 N ARG A 9 -2.189 2.072 5.667 1.00 0.00 N ATOM 124 CA ARG A 9 -3.078 0.921 5.363 1.00 0.00 C ATOM 125 C ARG A 9 -3.803 1.154 4.037 1.00 0.00 C ATOM 126 O ARG A 9 -3.969 2.275 3.598 1.00 0.00 O ATOM 127 CB ARG A 9 -4.071 0.855 6.526 1.00 0.00 C ATOM 128 CG ARG A 9 -5.144 -0.192 6.221 1.00 0.00 C ATOM 129 CD ARG A 9 -5.498 -0.953 7.501 1.00 0.00 C ATOM 130 NE ARG A 9 -4.748 -2.236 7.408 1.00 0.00 N ATOM 131 CZ ARG A 9 -5.171 -3.289 8.052 1.00 0.00 C ATOM 132 NH1 ARG A 9 -6.444 -3.579 8.063 1.00 0.00 N ATOM 133 NH2 ARG A 9 -4.323 -4.054 8.686 1.00 0.00 N ATOM 0 H ARG A 9 -2.540 2.729 6.364 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.524 -0.012 5.260 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.550 0.600 7.449 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.533 1.830 6.680 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.033 0.291 5.816 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.784 -0.886 5.461 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.208 -0.390 8.388 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.572 -1.128 7.572 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.903 -2.292 6.840 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.107 -2.983 7.568 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.775 -4.402 8.566 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.328 -3.829 8.678 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.656 -4.877 9.189 1.00 0.00 H new ATOM 147 N CYS A 10 -4.226 0.104 3.388 1.00 0.00 N ATOM 148 CA CYS A 10 -4.928 0.274 2.081 1.00 0.00 C ATOM 149 C CYS A 10 -6.079 -0.723 1.948 1.00 0.00 C ATOM 150 O CYS A 10 -5.923 -1.907 2.174 1.00 0.00 O ATOM 151 CB CYS A 10 -3.879 0.022 0.978 1.00 0.00 C ATOM 152 SG CYS A 10 -2.500 -0.999 1.587 1.00 0.00 S ATOM 0 H CYS A 10 -4.118 -0.860 3.703 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.355 1.274 2.002 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.353 -0.473 0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.495 0.975 0.616 1.00 0.00 H new ATOM 157 N LYS A 11 -7.232 -0.249 1.567 1.00 0.00 N ATOM 158 CA LYS A 11 -8.397 -1.160 1.395 1.00 0.00 C ATOM 159 C LYS A 11 -8.338 -1.798 0.007 1.00 0.00 C ATOM 160 O LYS A 11 -8.994 -2.783 -0.269 1.00 0.00 O ATOM 161 CB LYS A 11 -9.624 -0.256 1.521 1.00 0.00 C ATOM 162 CG LYS A 11 -10.025 -0.145 2.992 1.00 0.00 C ATOM 163 CD LYS A 11 -9.297 1.038 3.633 1.00 0.00 C ATOM 164 CE LYS A 11 -8.271 0.520 4.643 1.00 0.00 C ATOM 165 NZ LYS A 11 -9.072 -0.220 5.657 1.00 0.00 N ATOM 0 H LYS A 11 -7.418 0.734 1.367 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.416 -1.969 2.126 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.404 0.732 1.117 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.450 -0.662 0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.103 -0.011 3.077 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.776 -1.067 3.518 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.800 1.632 2.866 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.013 1.693 4.129 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.540 -0.132 4.165 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.717 1.340 5.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.683 -0.040 6.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.060 0.102 5.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.033 -1.239 5.454 1.00 0.00 H new ATOM 179 N ALA A 12 -7.547 -1.237 -0.866 1.00 0.00 N ATOM 180 CA ALA A 12 -7.426 -1.794 -2.242 1.00 0.00 C ATOM 181 C ALA A 12 -5.969 -1.726 -2.712 1.00 0.00 C ATOM 182 O ALA A 12 -5.195 -0.909 -2.256 1.00 0.00 O ATOM 183 CB ALA A 12 -8.313 -0.900 -3.107 1.00 0.00 C ATOM 0 H ALA A 12 -6.976 -0.412 -0.683 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.727 -2.840 -2.295 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.279 -1.245 -4.141 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.339 -0.945 -2.743 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.954 0.128 -3.055 1.00 0.00 H new ATOM 189 N ASP A 13 -5.588 -2.581 -3.617 1.00 0.00 N ATOM 190 CA ASP A 13 -4.187 -2.573 -4.115 1.00 0.00 C ATOM 191 C ASP A 13 -3.799 -1.178 -4.618 1.00 0.00 C ATOM 192 O ASP A 13 -2.648 -0.789 -4.570 1.00 0.00 O ATOM 193 CB ASP A 13 -4.185 -3.577 -5.264 1.00 0.00 C ATOM 194 CG ASP A 13 -4.570 -4.959 -4.733 1.00 0.00 C ATOM 195 OD1 ASP A 13 -4.571 -5.128 -3.525 1.00 0.00 O ATOM 196 OD2 ASP A 13 -4.858 -5.826 -5.543 1.00 0.00 O ATOM 0 H ASP A 13 -6.191 -3.289 -4.036 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.469 -2.830 -3.336 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.887 -3.264 -6.036 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.199 -3.615 -5.726 1.00 0.00 H new ATOM 201 N ASN A 14 -4.746 -0.427 -5.111 1.00 0.00 N ATOM 202 CA ASN A 14 -4.425 0.938 -5.632 1.00 0.00 C ATOM 203 C ASN A 14 -4.508 1.991 -4.518 1.00 0.00 C ATOM 204 O ASN A 14 -3.955 3.067 -4.637 1.00 0.00 O ATOM 205 CB ASN A 14 -5.483 1.208 -6.705 1.00 0.00 C ATOM 206 CG ASN A 14 -4.869 2.041 -7.832 1.00 0.00 C ATOM 207 OD1 ASN A 14 -4.859 1.628 -8.975 1.00 0.00 O ATOM 208 ND2 ASN A 14 -4.351 3.207 -7.558 1.00 0.00 N ATOM 0 H ASN A 14 -5.728 -0.697 -5.177 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.410 0.991 -6.026 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.863 0.266 -7.101 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.331 1.736 -6.269 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.939 3.770 -8.302 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.358 3.556 -6.600 1.00 0.00 H new ATOM 215 N ASP A 15 -5.192 1.699 -3.443 1.00 0.00 N ATOM 216 CA ASP A 15 -5.301 2.696 -2.333 1.00 0.00 C ATOM 217 C ASP A 15 -3.962 3.407 -2.105 1.00 0.00 C ATOM 218 O ASP A 15 -3.911 4.599 -1.872 1.00 0.00 O ATOM 219 CB ASP A 15 -5.702 1.883 -1.111 1.00 0.00 C ATOM 220 CG ASP A 15 -7.021 2.414 -0.550 1.00 0.00 C ATOM 221 OD1 ASP A 15 -7.781 2.985 -1.316 1.00 0.00 O ATOM 222 OD2 ASP A 15 -7.251 2.240 0.635 1.00 0.00 O ATOM 0 H ASP A 15 -5.679 0.817 -3.284 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.026 3.479 -2.556 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.807 0.832 -1.380 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -4.923 1.942 -0.351 1.00 0.00 H new ATOM 227 N CYS A 16 -2.884 2.685 -2.178 1.00 0.00 N ATOM 228 CA CYS A 16 -1.538 3.305 -1.976 1.00 0.00 C ATOM 229 C CYS A 16 -1.101 4.025 -3.251 1.00 0.00 C ATOM 230 O CYS A 16 -1.480 3.652 -4.343 1.00 0.00 O ATOM 231 CB CYS A 16 -0.604 2.119 -1.738 1.00 0.00 C ATOM 232 SG CYS A 16 -1.221 1.116 -0.366 1.00 0.00 S ATOM 0 H CYS A 16 -2.871 1.683 -2.370 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.535 4.027 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.535 1.512 -2.641 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.402 2.476 -1.516 1.00 0.00 H new ATOM 237 N CYS A 17 -0.278 5.026 -3.132 1.00 0.00 N ATOM 238 CA CYS A 17 0.204 5.717 -4.353 1.00 0.00 C ATOM 239 C CYS A 17 1.292 4.863 -4.993 1.00 0.00 C ATOM 240 O CYS A 17 1.725 5.114 -6.099 1.00 0.00 O ATOM 241 CB CYS A 17 0.776 7.036 -3.884 1.00 0.00 C ATOM 242 SG CYS A 17 -0.123 8.397 -4.675 1.00 0.00 S ATOM 0 H CYS A 17 0.079 5.392 -2.249 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.586 5.875 -5.087 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.696 7.115 -2.800 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.836 7.094 -4.131 1.00 0.00 H new ATOM 247 N GLY A 18 1.717 3.829 -4.312 1.00 0.00 N ATOM 248 CA GLY A 18 2.749 2.942 -4.900 1.00 0.00 C ATOM 249 C GLY A 18 2.033 1.841 -5.681 1.00 0.00 C ATOM 250 O GLY A 18 2.648 1.029 -6.341 1.00 0.00 O ATOM 0 H GLY A 18 1.393 3.567 -3.381 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.409 3.508 -5.557 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.372 2.510 -4.117 1.00 0.00 H new ATOM 254 N LYS A 19 0.725 1.808 -5.597 1.00 0.00 N ATOM 255 CA LYS A 19 -0.044 0.760 -6.317 1.00 0.00 C ATOM 256 C LYS A 19 0.459 -0.610 -5.887 1.00 0.00 C ATOM 257 O LYS A 19 0.249 -1.605 -6.551 1.00 0.00 O ATOM 258 CB LYS A 19 0.230 1.000 -7.801 1.00 0.00 C ATOM 259 CG LYS A 19 -0.565 2.217 -8.274 1.00 0.00 C ATOM 260 CD LYS A 19 0.394 3.261 -8.850 1.00 0.00 C ATOM 261 CE LYS A 19 0.411 3.152 -10.375 1.00 0.00 C ATOM 262 NZ LYS A 19 1.540 2.229 -10.682 1.00 0.00 N ATOM 0 H LYS A 19 0.161 2.465 -5.058 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.112 0.800 -6.105 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.295 1.162 -7.964 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.051 0.121 -8.381 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.291 1.919 -9.030 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.127 2.643 -7.443 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.082 4.261 -8.550 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.397 3.107 -8.453 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.533 2.760 -10.753 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.561 4.127 -10.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.616 2.104 -11.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.426 2.631 -10.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.367 1.307 -10.233 1.00 0.00 H new ATOM 276 N LYS A 20 1.127 -0.659 -4.772 1.00 0.00 N ATOM 277 CA LYS A 20 1.657 -1.949 -4.276 1.00 0.00 C ATOM 278 C LYS A 20 1.279 -2.132 -2.809 1.00 0.00 C ATOM 279 O LYS A 20 2.123 -2.130 -1.932 1.00 0.00 O ATOM 280 CB LYS A 20 3.173 -1.837 -4.432 1.00 0.00 C ATOM 281 CG LYS A 20 3.593 -2.431 -5.777 1.00 0.00 C ATOM 282 CD LYS A 20 3.700 -3.951 -5.647 1.00 0.00 C ATOM 283 CE LYS A 20 2.519 -4.608 -6.365 1.00 0.00 C ATOM 284 NZ LYS A 20 2.933 -4.687 -7.793 1.00 0.00 N ATOM 0 H LYS A 20 1.329 0.147 -4.181 1.00 0.00 H new ATOM 0 HA LYS A 20 1.256 -2.805 -4.820 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.479 -0.793 -4.372 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.673 -2.363 -3.618 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.865 -2.171 -6.546 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.550 -2.013 -6.089 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.640 -4.298 -6.077 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.705 -4.237 -4.595 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.311 -5.598 -5.959 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.609 -4.019 -6.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.174 -5.127 -8.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.118 -3.729 -8.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.797 -5.260 -7.873 1.00 0.00 H new ATOM 298 N CYS A 21 0.019 -2.306 -2.531 1.00 0.00 N ATOM 299 CA CYS A 21 -0.392 -2.504 -1.120 1.00 0.00 C ATOM 300 C CYS A 21 -0.053 -3.956 -0.749 1.00 0.00 C ATOM 301 O CYS A 21 0.120 -4.781 -1.624 1.00 0.00 O ATOM 302 CB CYS A 21 -1.904 -2.260 -1.109 1.00 0.00 C ATOM 303 SG CYS A 21 -2.593 -2.705 0.506 1.00 0.00 S ATOM 0 H CYS A 21 -0.737 -2.319 -3.215 1.00 0.00 H new ATOM 0 HA CYS A 21 0.104 -1.844 -0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.113 -1.213 -1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.381 -2.849 -1.892 1.00 0.00 H new ATOM 308 N LYS A 22 0.082 -4.295 0.506 1.00 0.00 N ATOM 309 CA LYS A 22 0.455 -5.712 0.814 1.00 0.00 C ATOM 310 C LYS A 22 -0.273 -6.275 2.040 1.00 0.00 C ATOM 311 O LYS A 22 -0.042 -5.853 3.154 1.00 0.00 O ATOM 312 CB LYS A 22 1.958 -5.661 1.082 1.00 0.00 C ATOM 313 CG LYS A 22 2.670 -6.665 0.178 1.00 0.00 C ATOM 314 CD LYS A 22 3.938 -7.171 0.869 1.00 0.00 C ATOM 315 CE LYS A 22 5.056 -7.310 -0.167 1.00 0.00 C ATOM 316 NZ LYS A 22 6.011 -8.305 0.406 1.00 0.00 N ATOM 0 H LYS A 22 -0.044 -3.678 1.309 1.00 0.00 H new ATOM 0 HA LYS A 22 0.177 -6.368 -0.011 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.337 -4.656 0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.160 -5.890 2.128 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.008 -7.501 -0.046 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.924 -6.197 -0.773 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.239 -6.479 1.655 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.747 -8.132 1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.663 -7.650 -1.125 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.547 -6.353 -0.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.802 -8.447 -0.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.377 -7.953 1.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.520 -9.209 0.558 1.00 0.00 H new ATOM 330 N ARG A 23 -1.110 -7.270 1.821 1.00 0.00 N ATOM 331 CA ARG A 23 -1.847 -7.942 2.929 1.00 0.00 C ATOM 332 C ARG A 23 -0.897 -8.901 3.650 1.00 0.00 C ATOM 333 O ARG A 23 0.173 -9.204 3.161 1.00 0.00 O ATOM 334 CB ARG A 23 -2.956 -8.740 2.226 1.00 0.00 C ATOM 335 CG ARG A 23 -3.350 -9.958 3.070 1.00 0.00 C ATOM 336 CD ARG A 23 -4.558 -10.644 2.436 1.00 0.00 C ATOM 337 NE ARG A 23 -5.728 -9.835 2.870 1.00 0.00 N ATOM 338 CZ ARG A 23 -6.633 -10.364 3.646 1.00 0.00 C ATOM 339 NH1 ARG A 23 -7.466 -11.250 3.173 1.00 0.00 N ATOM 340 NH2 ARG A 23 -6.704 -10.007 4.897 1.00 0.00 N ATOM 0 H ARG A 23 -1.312 -7.647 0.895 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.243 -7.242 3.664 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.826 -8.103 2.065 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.613 -9.065 1.244 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.515 -10.655 3.135 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.586 -9.648 4.088 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.474 -10.667 1.349 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.646 -11.678 2.771 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.823 -8.868 2.561 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.410 -11.531 2.194 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.173 -11.662 3.782 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.053 -9.315 5.268 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.411 -10.419 5.506 1.00 0.00 H new ATOM 354 N ARG A 24 -1.284 -9.405 4.786 1.00 0.00 N ATOM 355 CA ARG A 24 -0.395 -10.366 5.495 1.00 0.00 C ATOM 356 C ARG A 24 -0.544 -11.750 4.851 1.00 0.00 C ATOM 357 O ARG A 24 -0.808 -12.733 5.514 1.00 0.00 O ATOM 358 CB ARG A 24 -0.880 -10.382 6.949 1.00 0.00 C ATOM 359 CG ARG A 24 -0.110 -11.442 7.752 1.00 0.00 C ATOM 360 CD ARG A 24 1.372 -11.429 7.357 1.00 0.00 C ATOM 361 NE ARG A 24 1.961 -12.621 8.029 1.00 0.00 N ATOM 362 CZ ARG A 24 2.836 -13.358 7.399 1.00 0.00 C ATOM 363 NH1 ARG A 24 2.567 -13.814 6.207 1.00 0.00 N ATOM 364 NH2 ARG A 24 3.981 -13.636 7.962 1.00 0.00 N ATOM 0 H ARG A 24 -2.168 -9.197 5.251 1.00 0.00 H new ATOM 0 HA ARG A 24 0.657 -10.088 5.440 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.737 -9.399 7.399 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.948 -10.595 6.982 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.212 -11.246 8.819 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.535 -12.429 7.568 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.493 -11.486 6.275 1.00 0.00 H new ATOM 0 HD3 ARG A 24 1.860 -10.511 7.684 1.00 0.00 H new ATOM 0 HE ARG A 24 1.681 -12.861 8.980 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.673 -13.595 5.767 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.250 -14.390 5.715 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.192 -13.278 8.893 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.665 -14.212 7.470 1.00 0.00 H new ATOM 378 N GLY A 25 -0.384 -11.825 3.556 1.00 0.00 N ATOM 379 CA GLY A 25 -0.523 -13.134 2.859 1.00 0.00 C ATOM 380 C GLY A 25 -0.122 -12.984 1.388 1.00 0.00 C ATOM 381 O GLY A 25 0.645 -13.770 0.866 1.00 0.00 O ATOM 0 H GLY A 25 -0.163 -11.034 2.951 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.105 -13.882 3.342 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.552 -13.487 2.931 1.00 0.00 H new ATOM 385 N THR A 26 -0.634 -11.987 0.708 1.00 0.00 N ATOM 386 CA THR A 26 -0.269 -11.814 -0.730 1.00 0.00 C ATOM 387 C THR A 26 -0.964 -10.589 -1.339 1.00 0.00 C ATOM 388 O THR A 26 -1.680 -10.699 -2.315 1.00 0.00 O ATOM 389 CB THR A 26 -0.763 -13.090 -1.408 1.00 0.00 C ATOM 390 OG1 THR A 26 -0.597 -12.970 -2.813 1.00 0.00 O ATOM 391 CG2 THR A 26 -2.242 -13.300 -1.081 1.00 0.00 C ATOM 0 H THR A 26 -1.282 -11.293 1.082 1.00 0.00 H new ATOM 0 HA THR A 26 0.802 -11.653 -0.858 1.00 0.00 H new ATOM 0 HB THR A 26 -0.189 -13.943 -1.046 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.050 -12.160 -3.128 1.00 0.00 H new ATOM 0 HG21 THR A 26 -2.596 -14.211 -1.564 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.367 -13.390 -0.002 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.819 -12.449 -1.443 1.00 0.00 H new ATOM 399 N ASN A 27 -0.748 -9.423 -0.789 1.00 0.00 N ATOM 400 CA ASN A 27 -1.388 -8.196 -1.358 1.00 0.00 C ATOM 401 C ASN A 27 -2.908 -8.342 -1.411 1.00 0.00 C ATOM 402 O ASN A 27 -3.437 -9.204 -2.083 1.00 0.00 O ATOM 403 CB ASN A 27 -0.827 -8.081 -2.768 1.00 0.00 C ATOM 404 CG ASN A 27 -1.388 -6.829 -3.452 1.00 0.00 C ATOM 405 OD1 ASN A 27 -2.009 -5.925 -2.740 1.00 0.00 O flip ATOM 406 ND2 ASN A 27 -1.259 -6.672 -4.649 1.00 0.00 N flip ATOM 0 H ASN A 27 -0.158 -9.265 0.028 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.180 -7.316 -0.749 1.00 0.00 H new ATOM 0 HB2 ASN A 27 0.261 -8.030 -2.733 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.086 -8.968 -3.345 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.775 -7.376 -5.206 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.635 -5.836 -5.097 1.00 0.00 H new ATOM 413 N ALA A 28 -3.616 -7.495 -0.720 1.00 0.00 N ATOM 414 CA ALA A 28 -5.102 -7.579 -0.745 1.00 0.00 C ATOM 415 C ALA A 28 -5.717 -6.465 0.101 1.00 0.00 C ATOM 416 O ALA A 28 -6.764 -5.951 -0.228 1.00 0.00 O ATOM 417 CB ALA A 28 -5.442 -8.946 -0.153 1.00 0.00 C ATOM 0 H ALA A 28 -3.231 -6.749 -0.140 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.496 -7.464 -1.755 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -6.524 -9.078 -0.140 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.988 -9.729 -0.761 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -5.057 -9.008 0.865 1.00 0.00 H new ATOM 423 N GLU A 29 -5.070 -6.083 1.177 1.00 0.00 N ATOM 424 CA GLU A 29 -5.629 -4.986 2.040 1.00 0.00 C ATOM 425 C GLU A 29 -4.936 -4.910 3.413 1.00 0.00 C ATOM 426 O GLU A 29 -5.531 -5.193 4.434 1.00 0.00 O ATOM 427 CB GLU A 29 -7.121 -5.314 2.226 1.00 0.00 C ATOM 428 CG GLU A 29 -7.702 -4.477 3.368 1.00 0.00 C ATOM 429 CD GLU A 29 -8.092 -5.397 4.526 1.00 0.00 C ATOM 430 OE1 GLU A 29 -8.635 -6.456 4.259 1.00 0.00 O ATOM 431 OE2 GLU A 29 -7.839 -5.027 5.661 1.00 0.00 O ATOM 0 H GLU A 29 -4.185 -6.478 1.496 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.469 -4.018 1.565 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.664 -5.112 1.303 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.244 -6.375 2.442 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.970 -3.742 3.704 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -8.574 -3.923 3.020 1.00 0.00 H new ATOM 438 N LYS A 30 -3.707 -4.482 3.464 1.00 0.00 N ATOM 439 CA LYS A 30 -3.037 -4.338 4.791 1.00 0.00 C ATOM 440 C LYS A 30 -2.324 -2.994 4.860 1.00 0.00 C ATOM 441 O LYS A 30 -2.872 -2.011 5.310 1.00 0.00 O ATOM 442 CB LYS A 30 -2.030 -5.452 4.921 1.00 0.00 C ATOM 443 CG LYS A 30 -2.637 -6.618 5.716 1.00 0.00 C ATOM 444 CD LYS A 30 -3.259 -6.100 7.013 1.00 0.00 C ATOM 445 CE LYS A 30 -2.944 -7.068 8.155 1.00 0.00 C ATOM 446 NZ LYS A 30 -2.193 -6.257 9.151 1.00 0.00 N ATOM 0 H LYS A 30 -3.140 -4.227 2.655 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.769 -4.388 5.597 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.725 -5.795 3.932 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.134 -5.087 5.422 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.394 -7.122 5.116 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.866 -7.355 5.942 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.869 -5.109 7.245 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.338 -5.999 6.896 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.856 -7.478 8.588 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.350 -7.912 7.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.506 -6.862 9.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.690 -5.488 8.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.857 -5.853 9.842 1.00 0.00 H new ATOM 460 N ARG A 31 -1.103 -2.949 4.402 1.00 0.00 N ATOM 461 CA ARG A 31 -0.343 -1.668 4.424 1.00 0.00 C ATOM 462 C ARG A 31 0.426 -1.503 3.112 1.00 0.00 C ATOM 463 O ARG A 31 0.752 -2.465 2.449 1.00 0.00 O ATOM 464 CB ARG A 31 0.624 -1.796 5.604 1.00 0.00 C ATOM 465 CG ARG A 31 0.126 -0.945 6.773 1.00 0.00 C ATOM 466 CD ARG A 31 1.254 -0.028 7.256 1.00 0.00 C ATOM 467 NE ARG A 31 1.569 -0.495 8.635 1.00 0.00 N ATOM 468 CZ ARG A 31 1.070 0.130 9.667 1.00 0.00 C ATOM 469 NH1 ARG A 31 -0.211 0.364 9.728 1.00 0.00 N ATOM 470 NH2 ARG A 31 1.853 0.518 10.636 1.00 0.00 N ATOM 0 H ARG A 31 -0.598 -3.746 4.013 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.992 -0.799 4.530 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.704 -2.839 5.909 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.622 -1.473 5.306 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.733 -0.350 6.463 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.208 -1.587 7.588 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.126 -0.100 6.606 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.941 1.016 7.255 1.00 0.00 H new ATOM 0 HE ARG A 31 2.175 -1.304 8.773 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.822 0.059 8.970 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.602 0.852 10.534 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.855 0.333 10.587 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.463 1.006 11.442 1.00 0.00 H new ATOM 484 N CYS A 32 0.716 -0.292 2.733 1.00 0.00 N ATOM 485 CA CYS A 32 1.468 -0.070 1.462 1.00 0.00 C ATOM 486 C CYS A 32 2.933 -0.473 1.642 1.00 0.00 C ATOM 487 O CYS A 32 3.660 0.128 2.408 1.00 0.00 O ATOM 488 CB CYS A 32 1.358 1.430 1.186 1.00 0.00 C ATOM 489 SG CYS A 32 -0.377 1.938 1.275 1.00 0.00 S ATOM 0 H CYS A 32 0.467 0.554 3.245 1.00 0.00 H new ATOM 0 HA CYS A 32 1.069 -0.664 0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.949 1.988 1.913 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.765 1.660 0.201 1.00 0.00 H new ATOM 494 N ARG A 33 3.378 -1.484 0.943 1.00 0.00 N ATOM 495 CA ARG A 33 4.801 -1.912 1.085 1.00 0.00 C ATOM 496 C ARG A 33 5.481 -1.928 -0.287 1.00 0.00 C ATOM 497 O ARG A 33 4.940 -1.325 -1.201 1.00 0.00 O ATOM 498 CB ARG A 33 4.759 -3.328 1.675 1.00 0.00 C ATOM 499 CG ARG A 33 3.606 -3.455 2.676 1.00 0.00 C ATOM 500 CD ARG A 33 3.839 -2.517 3.865 1.00 0.00 C ATOM 501 NE ARG A 33 3.097 -3.139 4.997 1.00 0.00 N ATOM 502 CZ ARG A 33 3.684 -3.297 6.152 1.00 0.00 C ATOM 503 NH1 ARG A 33 4.370 -2.317 6.673 1.00 0.00 N ATOM 504 NH2 ARG A 33 3.586 -4.435 6.787 1.00 0.00 N ATOM 505 OXT ARG A 33 6.531 -2.538 -0.400 1.00 0.00 O ATOM 0 H ARG A 33 2.822 -2.029 0.284 1.00 0.00 H new ATOM 0 HA ARG A 33 5.365 -1.232 1.723 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.637 -4.059 0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.705 -3.551 2.169 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.662 -3.211 2.189 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.528 -4.485 3.024 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.901 -2.424 4.093 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.469 -1.513 3.655 1.00 0.00 H new ATOM 0 HE ARG A 33 2.131 -3.441 4.870 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.447 -1.429 6.178 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.829 -2.439 7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.050 -5.202 6.380 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.045 -4.557 7.690 1.00 0.00 H new TER 519 ARG A 33