USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=7 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 K(o=0.25,f=-0.52) USER MOD Set 1.2: A 31 LYS NZ :NH3+ -128:sc= 0.249 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -174:sc=-0.00415 (180deg=-0.0493) USER MOD Single : A 6 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0262) 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= -0.0032 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0814) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.489 1.007 3.145 1.00 0.00 N ATOM 2 CA VAL A 1 -10.747 0.484 1.960 1.00 0.00 C ATOM 3 C VAL A 1 -9.240 0.484 2.221 1.00 0.00 C ATOM 4 O VAL A 1 -8.754 1.269 3.037 1.00 0.00 O ATOM 5 CB VAL A 1 -11.078 1.233 0.650 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.525 0.969 0.217 1.00 0.00 C ATOM 7 CG2 VAL A 1 -10.859 2.752 0.716 1.00 0.00 C ATOM 0 H1 VAL A 1 -12.512 0.904 2.987 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.213 0.470 3.992 1.00 0.00 H new ATOM 0 H3 VAL A 1 -11.259 2.012 3.283 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.084 -0.543 1.817 1.00 0.00 H new ATOM 0 HB VAL A 1 -10.374 0.835 -0.080 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.732 1.508 -0.708 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.667 -0.099 0.054 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.206 1.311 0.996 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.115 3.199 -0.245 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -11.492 3.177 1.494 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -9.814 2.959 0.945 1.00 0.00 H new ATOM 16 N GLY A 2 -8.485 -0.400 1.557 1.00 0.00 N ATOM 17 CA GLY A 2 -7.045 -0.571 1.800 1.00 0.00 C ATOM 18 C GLY A 2 -6.738 -1.258 3.140 1.00 0.00 C ATOM 19 O GLY A 2 -7.531 -2.070 3.625 1.00 0.00 O ATOM 0 H GLY A 2 -8.855 -1.018 0.835 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.613 -1.158 0.990 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.561 0.405 1.779 1.00 0.00 H new ATOM 23 N ILE A 3 -5.583 -0.936 3.730 1.00 0.00 N ATOM 24 CA ILE A 3 -5.062 -1.522 4.983 1.00 0.00 C ATOM 25 C ILE A 3 -4.606 -0.430 5.974 1.00 0.00 C ATOM 26 O ILE A 3 -4.716 0.769 5.697 1.00 0.00 O ATOM 27 CB ILE A 3 -3.943 -2.558 4.684 1.00 0.00 C ATOM 28 CG1 ILE A 3 -2.656 -1.894 4.142 1.00 0.00 C ATOM 29 CG2 ILE A 3 -4.468 -3.672 3.759 1.00 0.00 C ATOM 30 CD1 ILE A 3 -1.556 -2.901 3.784 1.00 0.00 C ATOM 0 H ILE A 3 -4.956 -0.233 3.338 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.875 -2.058 5.471 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.658 -3.022 5.628 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.903 -1.308 3.257 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.273 -1.198 4.889 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.670 -4.387 3.562 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.302 -4.183 4.241 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.805 -3.236 2.819 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.682 -2.368 3.410 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.281 -3.471 4.672 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.922 -3.581 3.015 1.00 0.00 H new ATOM 41 N ASN A 4 -4.081 -0.832 7.136 1.00 0.00 N ATOM 42 CA ASN A 4 -3.656 0.065 8.212 1.00 0.00 C ATOM 43 C ASN A 4 -2.224 -0.260 8.684 1.00 0.00 C ATOM 44 O ASN A 4 -2.010 -0.923 9.700 1.00 0.00 O ATOM 45 CB ASN A 4 -4.718 0.051 9.324 1.00 0.00 C ATOM 46 CG ASN A 4 -4.514 1.207 10.286 1.00 0.00 C ATOM 47 OD1 ASN A 4 -4.754 2.357 9.947 1.00 0.00 O ATOM 48 ND2 ASN A 4 -4.044 0.950 11.484 1.00 0.00 N ATOM 0 H ASN A 4 -3.937 -1.817 7.359 1.00 0.00 H new ATOM 0 HA ASN A 4 -3.591 1.091 7.850 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -5.713 0.112 8.882 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.668 -0.892 9.868 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.876 1.712 12.140 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.847 -0.012 11.759 1.00 0.00 H new ATOM 54 N VAL A 5 -1.246 0.198 7.893 1.00 0.00 N ATOM 55 CA VAL A 5 0.206 -0.004 8.077 1.00 0.00 C ATOM 56 C VAL A 5 0.929 1.320 7.773 1.00 0.00 C ATOM 57 O VAL A 5 0.490 2.069 6.897 1.00 0.00 O ATOM 58 CB VAL A 5 0.721 -1.126 7.139 1.00 0.00 C ATOM 59 CG1 VAL A 5 2.156 -1.543 7.481 1.00 0.00 C ATOM 60 CG2 VAL A 5 -0.129 -2.406 7.187 1.00 0.00 C ATOM 0 H VAL A 5 -1.452 0.750 7.061 1.00 0.00 H new ATOM 0 HA VAL A 5 0.406 -0.307 9.105 1.00 0.00 H new ATOM 0 HB VAL A 5 0.662 -0.685 6.144 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.478 -2.331 6.800 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.819 -0.683 7.380 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.193 -1.912 8.506 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.290 -3.147 6.506 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.129 -2.805 8.201 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.151 -2.175 6.887 1.00 0.00 H new ATOM 70 N LYS A 6 2.021 1.635 8.481 1.00 0.00 N ATOM 71 CA LYS A 6 2.829 2.859 8.267 1.00 0.00 C ATOM 72 C LYS A 6 3.837 2.690 7.112 1.00 0.00 C ATOM 73 O LYS A 6 4.086 1.569 6.665 1.00 0.00 O ATOM 74 CB LYS A 6 3.510 3.251 9.598 1.00 0.00 C ATOM 75 CG LYS A 6 3.404 4.762 9.868 1.00 0.00 C ATOM 76 CD LYS A 6 3.918 5.115 11.274 1.00 0.00 C ATOM 77 CE LYS A 6 3.736 6.600 11.626 1.00 0.00 C ATOM 78 NZ LYS A 6 2.304 6.989 11.746 1.00 0.00 N ATOM 0 H LYS A 6 2.379 1.044 9.231 1.00 0.00 H new ATOM 0 HA LYS A 6 2.173 3.674 7.960 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.049 2.701 10.419 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.560 2.959 9.569 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.979 5.309 9.120 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.366 5.080 9.767 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.393 4.506 12.010 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.975 4.858 11.343 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.246 6.812 12.566 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.212 7.212 10.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.238 7.976 12.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.840 6.894 10.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.832 6.369 12.435 1.00 0.00 H new ATOM 88 N CYS A 7 4.422 3.787 6.622 1.00 0.00 N ATOM 89 CA CYS A 7 5.359 3.786 5.486 1.00 0.00 C ATOM 90 C CYS A 7 6.279 5.027 5.455 1.00 0.00 C ATOM 91 O CYS A 7 5.938 6.072 6.017 1.00 0.00 O ATOM 92 CB CYS A 7 4.549 3.645 4.179 1.00 0.00 C ATOM 93 SG CYS A 7 3.119 4.747 3.987 1.00 0.00 S ATOM 0 H CYS A 7 4.258 4.717 7.007 1.00 0.00 H new ATOM 0 HA CYS A 7 6.033 2.937 5.599 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.224 3.813 3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.198 2.616 4.105 1.00 0.00 H new ATOM 97 N LYS A 8 7.436 4.914 4.777 1.00 0.00 N ATOM 98 CA LYS A 8 8.487 5.961 4.702 1.00 0.00 C ATOM 99 C LYS A 8 8.799 6.471 3.281 1.00 0.00 C ATOM 100 O LYS A 8 9.487 7.483 3.149 1.00 0.00 O ATOM 101 CB LYS A 8 9.772 5.465 5.413 1.00 0.00 C ATOM 102 CG LYS A 8 10.302 6.461 6.460 1.00 0.00 C ATOM 103 CD LYS A 8 11.633 5.966 7.055 1.00 0.00 C ATOM 104 CE LYS A 8 12.127 6.899 8.169 1.00 0.00 C ATOM 105 NZ LYS A 8 13.512 6.563 8.598 1.00 0.00 N ATOM 0 H LYS A 8 7.678 4.074 4.251 1.00 0.00 H new ATOM 0 HA LYS A 8 8.081 6.831 5.219 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.567 4.511 5.898 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.546 5.284 4.668 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.445 7.439 6.000 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.567 6.587 7.255 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.504 4.959 7.452 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.385 5.905 6.268 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.095 7.931 7.820 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.455 6.831 9.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.810 7.215 9.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.538 5.587 8.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.158 6.652 7.788 1.00 0.00 H new ATOM 115 N HIS A 9 8.292 5.811 2.232 1.00 0.00 N ATOM 116 CA HIS A 9 8.440 6.231 0.825 1.00 0.00 C ATOM 117 C HIS A 9 7.185 5.896 -0.001 1.00 0.00 C ATOM 118 O HIS A 9 6.348 6.771 -0.229 1.00 0.00 O ATOM 119 CB HIS A 9 9.705 5.593 0.209 1.00 0.00 C ATOM 120 CG HIS A 9 10.985 6.328 0.513 1.00 0.00 C ATOM 121 ND1 HIS A 9 11.380 7.523 -0.048 1.00 0.00 N ATOM 122 CD2 HIS A 9 12.005 5.910 1.326 1.00 0.00 C ATOM 123 CE1 HIS A 9 12.603 7.822 0.419 1.00 0.00 C ATOM 124 NE2 HIS A 9 13.029 6.867 1.265 1.00 0.00 N ATOM 0 H HIS A 9 7.755 4.950 2.336 1.00 0.00 H new ATOM 0 HA HIS A 9 8.555 7.315 0.804 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.794 4.569 0.571 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.580 5.539 -0.872 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.019 5.003 1.911 1.00 0.00 H new ATOM 0 HE1 HIS A 9 13.165 8.705 0.153 1.00 0.00 H new ATOM 0 HE2 HIS A 9 13.919 6.843 1.763 1.00 0.00 H new ATOM 132 N SER A 10 7.040 4.634 -0.430 1.00 0.00 N ATOM 133 CA SER A 10 5.970 4.142 -1.322 1.00 0.00 C ATOM 134 C SER A 10 6.089 2.638 -1.592 1.00 0.00 C ATOM 135 O SER A 10 5.164 1.876 -1.308 1.00 0.00 O ATOM 136 CB SER A 10 5.981 4.882 -2.673 1.00 0.00 C ATOM 137 OG SER A 10 7.276 4.876 -3.258 1.00 0.00 O ATOM 0 H SER A 10 7.689 3.896 -0.157 1.00 0.00 H new ATOM 0 HA SER A 10 5.032 4.337 -0.801 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.271 4.411 -3.353 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.650 5.911 -2.529 1.00 0.00 H new ATOM 0 HG SER A 10 7.250 5.351 -4.115 1.00 0.00 H new ATOM 142 N ARG A 11 7.258 2.190 -2.067 1.00 0.00 N ATOM 143 CA ARG A 11 7.593 0.783 -2.376 1.00 0.00 C ATOM 144 C ARG A 11 7.442 -0.162 -1.177 1.00 0.00 C ATOM 145 O ARG A 11 7.058 -1.317 -1.342 1.00 0.00 O ATOM 146 CB ARG A 11 9.021 0.735 -2.965 1.00 0.00 C ATOM 147 CG ARG A 11 9.052 0.063 -4.345 1.00 0.00 C ATOM 148 CD ARG A 11 10.445 0.186 -4.979 1.00 0.00 C ATOM 149 NE ARG A 11 10.503 -0.477 -6.297 1.00 0.00 N ATOM 150 CZ ARG A 11 10.793 -1.743 -6.544 1.00 0.00 C ATOM 151 NH1 ARG A 11 11.066 -2.594 -5.594 1.00 0.00 N ATOM 152 NH2 ARG A 11 10.813 -2.185 -7.769 1.00 0.00 N ATOM 0 H ARG A 11 8.035 2.823 -2.257 1.00 0.00 H new ATOM 0 HA ARG A 11 6.873 0.417 -3.108 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.414 1.749 -3.046 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.676 0.193 -2.283 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.783 -0.989 -4.249 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.309 0.524 -4.996 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.703 1.239 -5.089 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.188 -0.257 -4.315 1.00 0.00 H new ATOM 0 HE ARG A 11 10.296 0.107 -7.107 1.00 0.00 H new ATOM 0 HH11 ARG A 11 11.060 -2.290 -4.620 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.285 -3.563 -5.825 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.604 -1.554 -8.542 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.037 -3.163 -7.955 1.00 0.00 H new ATOM 163 N GLN A 12 7.663 0.353 0.034 1.00 0.00 N ATOM 164 CA GLN A 12 7.461 -0.375 1.297 1.00 0.00 C ATOM 165 C GLN A 12 5.983 -0.729 1.581 1.00 0.00 C ATOM 166 O GLN A 12 5.716 -1.624 2.380 1.00 0.00 O ATOM 167 CB GLN A 12 8.065 0.424 2.469 1.00 0.00 C ATOM 168 CG GLN A 12 9.540 0.821 2.249 1.00 0.00 C ATOM 169 CD GLN A 12 10.188 1.351 3.528 1.00 0.00 C ATOM 170 OE1 GLN A 12 10.343 0.653 4.523 1.00 0.00 O ATOM 171 NE2 GLN A 12 10.589 2.605 3.557 1.00 0.00 N ATOM 0 H GLN A 12 7.995 1.308 0.171 1.00 0.00 H new ATOM 0 HA GLN A 12 7.980 -1.328 1.193 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.474 1.326 2.626 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.989 -0.169 3.380 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.099 -0.044 1.891 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.598 1.582 1.471 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.467 3.199 2.737 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.022 2.983 4.400 1.00 0.00 H new ATOM 178 N CYS A 13 5.021 -0.064 0.918 1.00 0.00 N ATOM 179 CA CYS A 13 3.579 -0.340 1.012 1.00 0.00 C ATOM 180 C CYS A 13 3.086 -1.337 -0.064 1.00 0.00 C ATOM 181 O CYS A 13 2.123 -2.068 0.173 1.00 0.00 O ATOM 182 CB CYS A 13 2.837 1.003 0.932 1.00 0.00 C ATOM 183 SG CYS A 13 1.031 0.934 0.827 1.00 0.00 S ATOM 0 H CYS A 13 5.234 0.705 0.282 1.00 0.00 H new ATOM 0 HA CYS A 13 3.370 -0.829 1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.104 1.591 1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.207 1.544 0.061 1.00 0.00 H new ATOM 187 N LEU A 14 3.771 -1.451 -1.212 1.00 0.00 N ATOM 188 CA LEU A 14 3.459 -2.476 -2.224 1.00 0.00 C ATOM 189 C LEU A 14 3.573 -3.905 -1.670 1.00 0.00 C ATOM 190 O LEU A 14 2.710 -4.731 -1.969 1.00 0.00 O ATOM 191 CB LEU A 14 4.348 -2.309 -3.476 1.00 0.00 C ATOM 192 CG LEU A 14 3.791 -1.324 -4.520 1.00 0.00 C ATOM 193 CD1 LEU A 14 4.840 -1.070 -5.603 1.00 0.00 C ATOM 194 CD2 LEU A 14 2.536 -1.868 -5.215 1.00 0.00 C ATOM 0 H LEU A 14 4.550 -0.843 -1.465 1.00 0.00 H new ATOM 0 HA LEU A 14 2.418 -2.324 -2.510 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.336 -1.970 -3.164 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.480 -3.283 -3.947 1.00 0.00 H new ATOM 0 HG LEU A 14 3.537 -0.408 -3.986 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.441 -0.372 -6.339 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.736 -0.646 -5.149 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.092 -2.010 -6.093 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.178 -1.140 -5.943 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.778 -2.801 -5.724 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.759 -2.050 -4.473 1.00 0.00 H new ATOM 205 N LYS A 15 4.584 -4.188 -0.830 1.00 0.00 N ATOM 206 CA LYS A 15 4.755 -5.487 -0.144 1.00 0.00 C ATOM 207 C LYS A 15 3.488 -5.926 0.620 1.00 0.00 C ATOM 208 O LYS A 15 2.912 -6.950 0.240 1.00 0.00 O ATOM 209 CB LYS A 15 6.009 -5.485 0.765 1.00 0.00 C ATOM 210 CG LYS A 15 7.207 -6.257 0.192 1.00 0.00 C ATOM 211 CD LYS A 15 7.868 -5.574 -1.015 1.00 0.00 C ATOM 212 CE LYS A 15 9.059 -6.388 -1.547 1.00 0.00 C ATOM 213 NZ LYS A 15 10.166 -6.505 -0.557 1.00 0.00 N ATOM 0 H LYS A 15 5.316 -3.515 -0.604 1.00 0.00 H new ATOM 0 HA LYS A 15 4.915 -6.235 -0.921 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.310 -4.453 0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.744 -5.914 1.731 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.952 -6.387 0.977 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.877 -7.253 -0.102 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.132 -5.445 -1.808 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.206 -4.578 -0.729 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.717 -7.386 -1.823 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.438 -5.918 -2.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.993 -6.943 -1.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.423 -5.559 -0.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.856 -7.095 0.242 1.00 0.00 H new ATOM 223 N PRO A 16 2.998 -5.182 1.636 1.00 0.00 N ATOM 224 CA PRO A 16 1.797 -5.571 2.372 1.00 0.00 C ATOM 225 C PRO A 16 0.509 -5.471 1.538 1.00 0.00 C ATOM 226 O PRO A 16 -0.327 -6.364 1.659 1.00 0.00 O ATOM 227 CB PRO A 16 1.762 -4.688 3.623 1.00 0.00 C ATOM 228 CG PRO A 16 2.562 -3.453 3.225 1.00 0.00 C ATOM 229 CD PRO A 16 3.617 -4.031 2.281 1.00 0.00 C ATOM 0 HA PRO A 16 1.842 -6.627 2.639 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.740 -4.429 3.901 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.207 -5.193 4.480 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.939 -2.708 2.730 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.014 -2.967 4.089 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.926 -3.291 1.543 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.511 -4.327 2.830 1.00 0.00 H new ATOM 234 N CYS A 17 0.334 -4.472 0.657 1.00 0.00 N ATOM 235 CA CYS A 17 -0.859 -4.388 -0.206 1.00 0.00 C ATOM 236 C CYS A 17 -1.024 -5.622 -1.110 1.00 0.00 C ATOM 237 O CYS A 17 -2.096 -6.237 -1.143 1.00 0.00 O ATOM 238 CB CYS A 17 -0.797 -3.141 -1.099 1.00 0.00 C ATOM 239 SG CYS A 17 -1.163 -1.558 -0.308 1.00 0.00 S ATOM 0 H CYS A 17 1.001 -3.712 0.523 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.714 -4.334 0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.201 -3.082 -1.532 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.495 -3.278 -1.925 1.00 0.00 H new ATOM 243 N LYS A 18 0.038 -5.993 -1.837 1.00 0.00 N ATOM 244 CA LYS A 18 0.022 -7.109 -2.794 1.00 0.00 C ATOM 245 C LYS A 18 -0.109 -8.465 -2.090 1.00 0.00 C ATOM 246 O LYS A 18 -0.817 -9.344 -2.583 1.00 0.00 O ATOM 247 CB LYS A 18 1.269 -7.006 -3.690 1.00 0.00 C ATOM 248 CG LYS A 18 1.158 -7.834 -4.980 1.00 0.00 C ATOM 249 CD LYS A 18 2.387 -7.603 -5.874 1.00 0.00 C ATOM 250 CE LYS A 18 2.198 -8.288 -7.235 1.00 0.00 C ATOM 251 NZ LYS A 18 3.350 -8.045 -8.146 1.00 0.00 N ATOM 0 H LYS A 18 0.941 -5.523 -1.777 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.862 -7.039 -3.428 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.436 -5.961 -3.950 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.141 -7.338 -3.127 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.074 -8.892 -4.734 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.252 -7.559 -5.519 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.544 -6.534 -6.017 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.279 -7.994 -5.384 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.073 -9.361 -7.087 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.283 -7.922 -7.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.182 -8.525 -9.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.454 -7.023 -8.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.219 -8.417 -7.713 1.00 0.00 H new ATOM 261 N ASP A 19 0.493 -8.621 -0.907 1.00 0.00 N ATOM 262 CA ASP A 19 0.351 -9.821 -0.068 1.00 0.00 C ATOM 263 C ASP A 19 -1.022 -9.927 0.638 1.00 0.00 C ATOM 264 O ASP A 19 -1.516 -11.037 0.849 1.00 0.00 O ATOM 265 CB ASP A 19 1.499 -9.864 0.951 1.00 0.00 C ATOM 266 CG ASP A 19 1.559 -11.206 1.699 1.00 0.00 C ATOM 267 OD1 ASP A 19 1.899 -12.237 1.069 1.00 0.00 O ATOM 268 OD2 ASP A 19 1.295 -11.232 2.927 1.00 0.00 O ATOM 0 H ASP A 19 1.100 -7.911 -0.498 1.00 0.00 H new ATOM 0 HA ASP A 19 0.403 -10.686 -0.729 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.445 -9.693 0.438 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.375 -9.054 1.670 1.00 0.00 H new ATOM 272 N ALA A 20 -1.677 -8.800 0.950 1.00 0.00 N ATOM 273 CA ALA A 20 -3.055 -8.756 1.459 1.00 0.00 C ATOM 274 C ALA A 20 -4.117 -9.135 0.399 1.00 0.00 C ATOM 275 O ALA A 20 -5.259 -9.438 0.754 1.00 0.00 O ATOM 276 CB ALA A 20 -3.340 -7.360 2.037 1.00 0.00 C ATOM 0 H ALA A 20 -1.256 -7.876 0.854 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.134 -9.511 2.241 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.362 -7.324 2.415 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.644 -7.154 2.851 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.216 -6.610 1.255 1.00 0.00 H new ATOM 282 N GLY A 21 -3.752 -9.127 -0.888 1.00 0.00 N ATOM 283 CA GLY A 21 -4.602 -9.545 -2.013 1.00 0.00 C ATOM 284 C GLY A 21 -5.103 -8.397 -2.901 1.00 0.00 C ATOM 285 O GLY A 21 -5.778 -8.650 -3.903 1.00 0.00 O ATOM 0 H GLY A 21 -2.827 -8.820 -1.187 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.043 -10.247 -2.632 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.464 -10.084 -1.619 1.00 0.00 H new ATOM 289 N MET A 22 -4.789 -7.143 -2.556 1.00 0.00 N ATOM 290 CA MET A 22 -5.102 -5.955 -3.362 1.00 0.00 C ATOM 291 C MET A 22 -4.129 -5.805 -4.548 1.00 0.00 C ATOM 292 O MET A 22 -3.044 -6.395 -4.559 1.00 0.00 O ATOM 293 CB MET A 22 -5.101 -4.696 -2.471 1.00 0.00 C ATOM 294 CG MET A 22 -6.398 -4.564 -1.661 1.00 0.00 C ATOM 295 SD MET A 22 -6.612 -5.754 -0.306 1.00 0.00 S ATOM 296 CE MET A 22 -8.380 -6.119 -0.492 1.00 0.00 C ATOM 0 H MET A 22 -4.299 -6.920 -1.690 1.00 0.00 H new ATOM 0 HA MET A 22 -6.100 -6.079 -3.783 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.251 -4.734 -1.790 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.971 -3.811 -3.094 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.443 -3.557 -1.245 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.242 -4.665 -2.344 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.685 -6.840 0.267 1.00 0.00 H new ATOM 0 HE2 MET A 22 -8.956 -5.201 -0.372 1.00 0.00 H new ATOM 0 HE3 MET A 22 -8.563 -6.536 -1.482 1.00 0.00 H new ATOM 304 N ARG A 23 -4.512 -5.008 -5.556 1.00 0.00 N ATOM 305 CA ARG A 23 -3.721 -4.799 -6.786 1.00 0.00 C ATOM 306 C ARG A 23 -2.791 -3.589 -6.676 1.00 0.00 C ATOM 307 O ARG A 23 -1.583 -3.742 -6.858 1.00 0.00 O ATOM 308 CB ARG A 23 -4.671 -4.747 -8.001 1.00 0.00 C ATOM 309 CG ARG A 23 -4.042 -4.142 -9.271 1.00 0.00 C ATOM 310 CD ARG A 23 -4.889 -4.441 -10.519 1.00 0.00 C ATOM 311 NE ARG A 23 -4.969 -3.302 -11.458 1.00 0.00 N ATOM 312 CZ ARG A 23 -4.039 -2.858 -12.286 1.00 0.00 C ATOM 313 NH1 ARG A 23 -2.838 -3.363 -12.322 1.00 0.00 N ATOM 314 NH2 ARG A 23 -4.306 -1.883 -13.107 1.00 0.00 N ATOM 0 H ARG A 23 -5.387 -4.484 -5.544 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.049 -5.644 -6.931 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.012 -5.758 -8.225 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.553 -4.165 -7.733 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.940 -3.064 -9.149 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.038 -4.543 -9.407 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.467 -5.302 -11.038 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.896 -4.718 -10.208 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.854 -2.794 -11.468 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.588 -4.129 -11.696 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.148 -2.992 -12.976 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.234 -1.460 -13.112 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.587 -1.542 -13.745 1.00 0.00 H new ATOM 325 N PHE A 24 -3.325 -2.406 -6.377 1.00 0.00 N ATOM 326 CA PHE A 24 -2.519 -1.187 -6.223 1.00 0.00 C ATOM 327 C PHE A 24 -1.917 -1.084 -4.814 1.00 0.00 C ATOM 328 O PHE A 24 -2.494 -1.601 -3.853 1.00 0.00 O ATOM 329 CB PHE A 24 -3.386 0.044 -6.539 1.00 0.00 C ATOM 330 CG PHE A 24 -2.756 1.014 -7.519 1.00 0.00 C ATOM 331 CD1 PHE A 24 -2.712 0.687 -8.888 1.00 0.00 C ATOM 332 CD2 PHE A 24 -2.245 2.252 -7.081 1.00 0.00 C ATOM 333 CE1 PHE A 24 -2.168 1.593 -9.816 1.00 0.00 C ATOM 334 CE2 PHE A 24 -1.704 3.160 -8.010 1.00 0.00 C ATOM 335 CZ PHE A 24 -1.667 2.832 -9.377 1.00 0.00 C ATOM 0 H PHE A 24 -4.325 -2.261 -6.234 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.686 -1.231 -6.925 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.341 -0.292 -6.942 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.600 0.572 -5.610 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.098 -0.263 -9.227 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.269 2.504 -6.031 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.135 1.338 -10.865 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.317 4.110 -7.673 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.254 3.531 -10.089 1.00 0.00 H new ATOM 344 N GLY A 25 -0.805 -0.358 -4.672 1.00 0.00 N ATOM 345 CA GLY A 25 -0.242 0.011 -3.371 1.00 0.00 C ATOM 346 C GLY A 25 0.632 1.267 -3.436 1.00 0.00 C ATOM 347 O GLY A 25 1.477 1.388 -4.324 1.00 0.00 O ATOM 0 H GLY A 25 -0.266 -0.007 -5.464 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.054 0.175 -2.663 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.351 -0.819 -2.989 1.00 0.00 H new ATOM 351 N LYS A 26 0.436 2.201 -2.494 1.00 0.00 N ATOM 352 CA LYS A 26 1.265 3.412 -2.329 1.00 0.00 C ATOM 353 C LYS A 26 1.167 3.986 -0.911 1.00 0.00 C ATOM 354 O LYS A 26 0.158 3.806 -0.230 1.00 0.00 O ATOM 355 CB LYS A 26 0.825 4.503 -3.339 1.00 0.00 C ATOM 356 CG LYS A 26 2.004 5.140 -4.105 1.00 0.00 C ATOM 357 CD LYS A 26 1.875 6.668 -4.243 1.00 0.00 C ATOM 358 CE LYS A 26 2.656 7.203 -5.452 1.00 0.00 C ATOM 359 NZ LYS A 26 1.828 7.183 -6.690 1.00 0.00 N ATOM 0 H LYS A 26 -0.318 2.138 -1.810 1.00 0.00 H new ATOM 0 HA LYS A 26 2.298 3.119 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.130 4.065 -4.055 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.283 5.284 -2.806 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.935 4.904 -3.589 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.068 4.695 -5.098 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.823 6.936 -4.343 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.240 7.146 -3.334 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.987 8.222 -5.251 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.552 6.601 -5.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.386 7.551 -7.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.533 6.207 -6.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.986 7.777 -6.554 1.00 0.00 H new ATOM 369 N CYS A 27 2.180 4.741 -0.487 1.00 0.00 N ATOM 370 CA CYS A 27 2.093 5.584 0.710 1.00 0.00 C ATOM 371 C CYS A 27 1.302 6.870 0.381 1.00 0.00 C ATOM 372 O CYS A 27 1.595 7.541 -0.613 1.00 0.00 O ATOM 373 CB CYS A 27 3.523 5.885 1.193 1.00 0.00 C ATOM 374 SG CYS A 27 3.719 6.382 2.929 1.00 0.00 S ATOM 0 H CYS A 27 3.082 4.787 -0.960 1.00 0.00 H new ATOM 0 HA CYS A 27 1.558 5.076 1.512 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.132 4.997 1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.933 6.676 0.566 1.00 0.00 H new ATOM 378 N THR A 28 0.300 7.217 1.191 1.00 0.00 N ATOM 379 CA THR A 28 -0.525 8.436 1.060 1.00 0.00 C ATOM 380 C THR A 28 -1.050 8.868 2.430 1.00 0.00 C ATOM 381 O THR A 28 -1.251 8.029 3.306 1.00 0.00 O ATOM 382 CB THR A 28 -1.696 8.207 0.082 1.00 0.00 C ATOM 383 OG1 THR A 28 -2.171 9.455 -0.374 1.00 0.00 O ATOM 384 CG2 THR A 28 -2.895 7.457 0.670 1.00 0.00 C ATOM 0 H THR A 28 0.025 6.641 1.987 1.00 0.00 H new ATOM 0 HA THR A 28 0.101 9.232 0.656 1.00 0.00 H new ATOM 0 HB THR A 28 -1.284 7.585 -0.713 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.914 9.314 -0.997 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.665 7.346 -0.094 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.577 6.472 1.010 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.298 8.019 1.512 1.00 0.00 H new ATOM 392 N ASN A 29 -1.263 10.167 2.661 1.00 0.00 N ATOM 393 CA ASN A 29 -1.670 10.708 3.972 1.00 0.00 C ATOM 394 C ASN A 29 -0.731 10.289 5.146 1.00 0.00 C ATOM 395 O ASN A 29 -1.131 10.300 6.312 1.00 0.00 O ATOM 396 CB ASN A 29 -3.159 10.337 4.184 1.00 0.00 C ATOM 397 CG ASN A 29 -3.889 11.251 5.154 1.00 0.00 C ATOM 398 OD1 ASN A 29 -4.210 10.894 6.281 1.00 0.00 O ATOM 399 ND2 ASN A 29 -4.212 12.454 4.733 1.00 0.00 N ATOM 0 H ASN A 29 -1.158 10.882 1.941 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.566 11.793 3.971 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.670 10.362 3.222 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.219 9.312 4.550 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.728 13.087 5.344 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.946 12.755 3.795 1.00 0.00 H new ATOM 405 N GLY A 30 0.511 9.880 4.843 1.00 0.00 N ATOM 406 CA GLY A 30 1.481 9.327 5.802 1.00 0.00 C ATOM 407 C GLY A 30 1.269 7.848 6.181 1.00 0.00 C ATOM 408 O GLY A 30 1.831 7.390 7.180 1.00 0.00 O ATOM 0 H GLY A 30 0.880 9.926 3.893 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.482 9.437 5.384 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.448 9.926 6.712 1.00 0.00 H new ATOM 412 N LYS A 31 0.456 7.102 5.419 1.00 0.00 N ATOM 413 CA LYS A 31 0.014 5.726 5.712 1.00 0.00 C ATOM 414 C LYS A 31 -0.083 4.880 4.432 1.00 0.00 C ATOM 415 O LYS A 31 -0.204 5.409 3.329 1.00 0.00 O ATOM 416 CB LYS A 31 -1.360 5.810 6.415 1.00 0.00 C ATOM 417 CG LYS A 31 -1.481 4.955 7.694 1.00 0.00 C ATOM 418 CD LYS A 31 -2.581 3.889 7.593 1.00 0.00 C ATOM 419 CE LYS A 31 -3.975 4.523 7.430 1.00 0.00 C ATOM 420 NZ LYS A 31 -4.957 3.562 6.863 1.00 0.00 N ATOM 0 H LYS A 31 0.070 7.454 4.543 1.00 0.00 H new ATOM 0 HA LYS A 31 0.744 5.237 6.357 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.560 6.851 6.669 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.133 5.499 5.712 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.526 4.468 7.892 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.689 5.606 8.543 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.377 3.235 6.745 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.567 3.266 8.487 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.329 4.875 8.399 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.904 5.395 6.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.427 3.991 6.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.464 2.696 6.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.668 3.326 7.584 1.00 0.00 H new ATOM 430 N CYS A 32 -0.022 3.558 4.548 1.00 0.00 N ATOM 431 CA CYS A 32 -0.170 2.660 3.401 1.00 0.00 C ATOM 432 C CYS A 32 -1.630 2.623 2.903 1.00 0.00 C ATOM 433 O CYS A 32 -2.570 2.586 3.702 1.00 0.00 O ATOM 434 CB CYS A 32 0.351 1.276 3.807 1.00 0.00 C ATOM 435 SG CYS A 32 0.376 0.007 2.517 1.00 0.00 S ATOM 0 H CYS A 32 0.131 3.077 5.434 1.00 0.00 H new ATOM 0 HA CYS A 32 0.417 3.024 2.558 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.365 1.393 4.189 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.261 0.911 4.632 1.00 0.00 H new ATOM 439 N HIS A 33 -1.813 2.614 1.581 1.00 0.00 N ATOM 440 CA HIS A 33 -3.099 2.598 0.877 1.00 0.00 C ATOM 441 C HIS A 33 -3.054 1.606 -0.292 1.00 0.00 C ATOM 442 O HIS A 33 -2.051 1.521 -1.003 1.00 0.00 O ATOM 443 CB HIS A 33 -3.406 4.026 0.383 1.00 0.00 C ATOM 444 CG HIS A 33 -4.209 4.129 -0.894 1.00 0.00 C ATOM 445 ND1 HIS A 33 -5.566 3.929 -1.044 1.00 0.00 N ATOM 446 CD2 HIS A 33 -3.712 4.433 -2.135 1.00 0.00 C ATOM 447 CE1 HIS A 33 -5.872 4.097 -2.341 1.00 0.00 C ATOM 448 NE2 HIS A 33 -4.773 4.411 -3.049 1.00 0.00 N ATOM 0 H HIS A 33 -1.023 2.618 0.935 1.00 0.00 H new ATOM 0 HA HIS A 33 -3.891 2.273 1.552 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.944 4.553 1.171 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.461 4.549 0.237 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.680 4.652 -2.368 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.863 3.994 -2.757 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.722 4.596 -4.051 1.00 0.00 H new ATOM 456 N CYS A 34 -4.167 0.899 -0.504 1.00 0.00 N ATOM 457 CA CYS A 34 -4.340 -0.125 -1.536 1.00 0.00 C ATOM 458 C CYS A 34 -5.741 -0.028 -2.167 1.00 0.00 C ATOM 459 O CYS A 34 -6.649 0.556 -1.569 1.00 0.00 O ATOM 460 CB CYS A 34 -4.178 -1.527 -0.914 1.00 0.00 C ATOM 461 SG CYS A 34 -3.030 -1.764 0.470 1.00 0.00 S ATOM 0 H CYS A 34 -5.006 1.030 0.062 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.584 0.036 -2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.163 -1.852 -0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.872 -2.205 -1.711 1.00 0.00 H new ATOM 465 N THR A 35 -5.950 -0.679 -3.316 1.00 0.00 N ATOM 466 CA THR A 35 -7.258 -0.743 -4.006 1.00 0.00 C ATOM 467 C THR A 35 -7.475 -2.076 -4.745 1.00 0.00 C ATOM 468 O THR A 35 -6.501 -2.758 -5.094 1.00 0.00 O ATOM 469 CB THR A 35 -7.464 0.438 -4.988 1.00 0.00 C ATOM 470 OG1 THR A 35 -6.255 0.942 -5.506 1.00 0.00 O ATOM 471 CG2 THR A 35 -8.180 1.613 -4.320 1.00 0.00 C ATOM 0 H THR A 35 -5.211 -1.185 -3.805 1.00 0.00 H new ATOM 0 HA THR A 35 -8.004 -0.669 -3.214 1.00 0.00 H new ATOM 0 HB THR A 35 -8.065 0.020 -5.795 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.445 1.682 -6.119 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.305 2.420 -5.041 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.158 1.289 -3.965 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.587 1.968 -3.477 1.00 0.00 H new ATOM 479 N PRO A 36 -8.744 -2.485 -4.968 1.00 0.00 N ATOM 480 CA PRO A 36 -9.091 -3.766 -5.586 1.00 0.00 C ATOM 481 C PRO A 36 -8.804 -3.790 -7.100 1.00 0.00 C ATOM 482 O PRO A 36 -8.660 -2.744 -7.742 1.00 0.00 O ATOM 483 CB PRO A 36 -10.585 -3.955 -5.291 1.00 0.00 C ATOM 484 CG PRO A 36 -11.116 -2.524 -5.271 1.00 0.00 C ATOM 485 CD PRO A 36 -9.967 -1.757 -4.622 1.00 0.00 C ATOM 0 HA PRO A 36 -8.485 -4.577 -5.181 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.075 -4.556 -6.057 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.747 -4.459 -4.338 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.334 -2.157 -6.274 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.037 -2.441 -4.694 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.927 -0.731 -4.989 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.096 -1.704 -3.541 1.00 0.00 H new ATOM 490 N LYS A 37 -8.739 -5.000 -7.668 1.00 0.00 N ATOM 491 CA LYS A 37 -8.580 -5.235 -9.116 1.00 0.00 C ATOM 492 C LYS A 37 -9.867 -5.019 -9.931 1.00 0.00 C ATOM 493 O LYS A 37 -9.748 -4.668 -11.129 1.00 0.00 O ATOM 494 CB LYS A 37 -7.940 -6.615 -9.361 1.00 0.00 C ATOM 495 CG LYS A 37 -8.826 -7.826 -9.021 1.00 0.00 C ATOM 496 CD LYS A 37 -8.047 -9.130 -9.256 1.00 0.00 C ATOM 497 CE LYS A 37 -8.920 -10.369 -9.003 1.00 0.00 C ATOM 498 NZ LYS A 37 -8.422 -11.178 -7.861 1.00 0.00 N ATOM 0 H LYS A 37 -8.796 -5.863 -7.127 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.901 -4.470 -9.492 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.651 -6.681 -10.410 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.024 -6.681 -8.774 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.151 -7.769 -7.982 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.725 -7.814 -9.637 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.674 -9.151 -10.280 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.178 -9.158 -8.599 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.945 -10.056 -8.805 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.943 -10.986 -9.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.040 -12.004 -7.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.453 -11.499 -8.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.424 -10.598 -6.998 1.00 0.00 H new TER 508 LYS A 37