USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 218 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 31 ASN : amide:sc= 0 X(o=0.82,f=0.82) USER MOD Set 1.2: A 33 GLN : amide:sc= 0.818 K(o=0.82,f=-4.9!) USER MOD Single : A 1 PHE N :NH3+ -167:sc= 1.21 (180deg=1.16) USER MOD Single : A 7 LYS NZ :NH3+ 137:sc= 1.82 (180deg=-0.0952) USER MOD Single : A 11 SER OG : rot 180:sc= 0.738 USER MOD Single : A 12 SER OG : rot 80:sc= 1.32 USER MOD Single : A 16 THR OG1 : rot 47:sc= 0.779 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 THR OG1 : rot 180:sc= -0.193 USER MOD Single : A 24 SER OG : rot -58:sc= 0.271 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 28 LYS NZ :NH3+ 147:sc= -0.39 (180deg=-1.54) USER MOD Single : A 30 GLN : amide:sc= -0.221 X(o=-0.22,f=-0.25) USER MOD Single : A 32 ASN : amide:sc= 0.509 K(o=0.51,f=-0.42) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.143 -0.879 9.542 1.00 0.00 N ATOM 2 CA PHE A 1 -0.303 -1.938 10.074 1.00 0.00 C ATOM 3 C PHE A 1 0.971 -2.072 9.245 1.00 0.00 C ATOM 4 O PHE A 1 2.081 -1.847 9.717 1.00 0.00 O ATOM 5 CB PHE A 1 -1.097 -3.248 10.114 1.00 0.00 C ATOM 6 CG PHE A 1 -0.340 -4.397 10.750 1.00 0.00 C ATOM 7 CD1 PHE A 1 -0.252 -4.482 12.151 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.349 -5.328 9.948 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.514 -5.497 12.752 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.113 -6.344 10.549 1.00 0.00 C ATOM 11 CZ PHE A 1 1.197 -6.427 11.951 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.889 -0.649 10.229 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.564 -0.034 9.363 1.00 0.00 H new ATOM 0 H3 PHE A 1 -1.578 -1.195 8.652 1.00 0.00 H new ATOM 0 HA PHE A 1 -0.002 -1.692 11.092 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -2.023 -3.085 10.665 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.375 -3.526 9.097 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -0.774 -3.765 12.768 1.00 0.00 H new ATOM 0 HD2 PHE A 1 0.290 -5.261 8.872 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.577 -5.561 13.828 1.00 0.00 H new ATOM 0 HE2 PHE A 1 1.636 -7.061 9.934 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.787 -7.206 12.411 1.00 0.00 H new ATOM 20 N GLY A 2 0.781 -2.411 7.974 1.00 0.00 N ATOM 21 CA GLY A 2 1.821 -2.326 6.969 1.00 0.00 C ATOM 22 C GLY A 2 2.218 -0.865 6.817 1.00 0.00 C ATOM 23 O GLY A 2 1.326 -0.019 6.797 1.00 0.00 O ATOM 0 H GLY A 2 -0.110 -2.755 7.615 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.683 -2.925 7.262 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.465 -2.724 6.019 1.00 0.00 H new ATOM 27 N LEU A 3 3.509 -0.552 6.667 1.00 0.00 N ATOM 28 CA LEU A 3 3.927 0.750 6.180 1.00 0.00 C ATOM 29 C LEU A 3 5.184 0.626 5.335 1.00 0.00 C ATOM 30 O LEU A 3 6.125 -0.067 5.714 1.00 0.00 O ATOM 31 CB LEU A 3 4.017 1.809 7.292 1.00 0.00 C ATOM 32 CG LEU A 3 5.147 1.586 8.308 1.00 0.00 C ATOM 33 CD1 LEU A 3 5.459 2.912 9.012 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.795 0.534 9.368 1.00 0.00 C ATOM 0 H LEU A 3 4.277 -1.189 6.878 1.00 0.00 H new ATOM 0 HA LEU A 3 3.145 1.130 5.523 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.150 2.788 6.831 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.067 1.835 7.827 1.00 0.00 H new ATOM 0 HG LEU A 3 6.011 1.218 7.754 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.261 2.760 9.735 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.771 3.651 8.274 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.568 3.268 9.528 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.631 0.419 10.058 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.911 0.854 9.919 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.593 -0.420 8.881 1.00 0.00 H new ATOM 45 N ILE A 4 5.128 1.191 4.128 1.00 0.00 N ATOM 46 CA ILE A 4 6.006 0.868 3.040 1.00 0.00 C ATOM 47 C ILE A 4 6.264 2.183 2.299 1.00 0.00 C ATOM 48 O ILE A 4 5.442 3.099 2.404 1.00 0.00 O ATOM 49 CB ILE A 4 5.266 -0.199 2.205 1.00 0.00 C ATOM 50 CG1 ILE A 4 4.328 0.381 1.145 1.00 0.00 C ATOM 51 CG2 ILE A 4 4.424 -1.169 3.070 1.00 0.00 C ATOM 52 CD1 ILE A 4 4.591 -0.258 -0.200 1.00 0.00 C ATOM 0 H ILE A 4 4.442 1.907 3.889 1.00 0.00 H new ATOM 0 HA ILE A 4 6.975 0.455 3.320 1.00 0.00 H new ATOM 0 HB ILE A 4 6.081 -0.733 1.716 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.291 0.214 1.437 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.470 1.460 1.076 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.929 -1.895 2.425 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.076 -1.691 3.770 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.674 -0.605 3.624 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.915 0.166 -0.943 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.622 -0.068 -0.498 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.425 -1.333 -0.131 1.00 0.00 H new ATOM 63 N ASP A 5 7.352 2.274 1.526 1.00 0.00 N ATOM 64 CA ASP A 5 7.759 3.523 0.872 1.00 0.00 C ATOM 65 C ASP A 5 7.815 3.391 -0.648 1.00 0.00 C ATOM 66 O ASP A 5 8.599 4.061 -1.331 1.00 0.00 O ATOM 67 CB ASP A 5 9.060 4.056 1.478 1.00 0.00 C ATOM 68 CG ASP A 5 9.068 5.580 1.607 1.00 0.00 C ATOM 69 OD1 ASP A 5 8.931 6.277 0.575 1.00 0.00 O ATOM 70 OD2 ASP A 5 9.177 6.056 2.753 1.00 0.00 O ATOM 0 H ASP A 5 7.973 1.487 1.337 1.00 0.00 H new ATOM 0 HA ASP A 5 6.988 4.269 1.067 1.00 0.00 H new ATOM 0 HB2 ASP A 5 9.207 3.611 2.462 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.900 3.743 0.858 1.00 0.00 H new ATOM 74 N VAL A 6 6.959 2.517 -1.180 1.00 0.00 N ATOM 75 CA VAL A 6 6.763 2.400 -2.620 1.00 0.00 C ATOM 76 C VAL A 6 5.717 3.432 -3.049 1.00 0.00 C ATOM 77 O VAL A 6 4.701 3.627 -2.387 1.00 0.00 O ATOM 78 CB VAL A 6 6.414 0.964 -3.042 1.00 0.00 C ATOM 79 CG1 VAL A 6 6.269 0.862 -4.566 1.00 0.00 C ATOM 80 CG2 VAL A 6 7.518 -0.010 -2.601 1.00 0.00 C ATOM 0 H VAL A 6 6.388 1.877 -0.628 1.00 0.00 H new ATOM 0 HA VAL A 6 7.696 2.616 -3.140 1.00 0.00 H new ATOM 0 HB VAL A 6 5.470 0.704 -2.563 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.022 -0.164 -4.840 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.475 1.529 -4.901 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.207 1.148 -5.041 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.254 -1.022 -2.908 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.462 0.276 -3.065 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.622 0.025 -1.517 1.00 0.00 H new ATOM 90 N LYS A 7 6.028 4.132 -4.141 1.00 0.00 N ATOM 91 CA LYS A 7 5.373 5.351 -4.573 1.00 0.00 C ATOM 92 C LYS A 7 3.947 5.094 -5.064 1.00 0.00 C ATOM 93 O LYS A 7 3.732 4.569 -6.152 1.00 0.00 O ATOM 94 CB LYS A 7 6.271 6.086 -5.577 1.00 0.00 C ATOM 95 CG LYS A 7 7.359 6.936 -4.883 1.00 0.00 C ATOM 96 CD LYS A 7 8.092 6.218 -3.735 1.00 0.00 C ATOM 97 CE LYS A 7 9.146 7.100 -3.062 1.00 0.00 C ATOM 98 NZ LYS A 7 9.680 6.442 -1.850 1.00 0.00 N ATOM 0 H LYS A 7 6.777 3.846 -4.771 1.00 0.00 H new ATOM 0 HA LYS A 7 5.241 6.018 -3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.747 5.359 -6.235 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.657 6.730 -6.206 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.092 7.245 -5.628 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.899 7.844 -4.493 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.364 5.897 -2.990 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.571 5.318 -4.122 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.958 7.302 -3.760 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.707 8.062 -2.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.713 6.560 -1.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.256 6.874 -1.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.448 5.429 -1.874 1.00 0.00 H new ATOM 108 N CYS A 8 2.979 5.513 -4.247 1.00 0.00 N ATOM 109 CA CYS A 8 1.566 5.533 -4.604 1.00 0.00 C ATOM 110 C CYS A 8 1.337 6.489 -5.763 1.00 0.00 C ATOM 111 O CYS A 8 1.683 7.669 -5.674 1.00 0.00 O ATOM 112 CB CYS A 8 0.714 5.921 -3.413 1.00 0.00 C ATOM 113 SG CYS A 8 -0.526 7.237 -3.559 1.00 0.00 S ATOM 0 H CYS A 8 3.162 5.853 -3.303 1.00 0.00 H new ATOM 0 HA CYS A 8 1.271 4.530 -4.913 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.192 5.022 -3.084 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.394 6.207 -2.610 1.00 0.00 H new ATOM 117 N PHE A 9 0.707 5.959 -6.805 1.00 0.00 N ATOM 118 CA PHE A 9 -0.100 6.730 -7.739 1.00 0.00 C ATOM 119 C PHE A 9 -1.504 6.924 -7.151 1.00 0.00 C ATOM 120 O PHE A 9 -2.217 7.841 -7.549 1.00 0.00 O ATOM 121 CB PHE A 9 -0.164 5.999 -9.090 1.00 0.00 C ATOM 122 CG PHE A 9 0.484 6.747 -10.236 1.00 0.00 C ATOM 123 CD1 PHE A 9 1.868 7.009 -10.208 1.00 0.00 C ATOM 124 CD2 PHE A 9 -0.282 7.157 -11.343 1.00 0.00 C ATOM 125 CE1 PHE A 9 2.478 7.689 -11.277 1.00 0.00 C ATOM 126 CE2 PHE A 9 0.330 7.831 -12.415 1.00 0.00 C ATOM 127 CZ PHE A 9 1.709 8.097 -12.382 1.00 0.00 C ATOM 0 H PHE A 9 0.744 4.964 -7.027 1.00 0.00 H new ATOM 0 HA PHE A 9 0.348 7.710 -7.902 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.319 5.027 -8.987 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.208 5.811 -9.339 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.461 6.687 -9.365 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.342 6.954 -11.369 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.537 7.898 -11.250 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.260 8.144 -13.264 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.179 8.615 -13.205 1.00 0.00 H new ATOM 136 N ALA A 10 -1.899 6.059 -6.208 1.00 0.00 N ATOM 137 CA ALA A 10 -3.208 6.014 -5.580 1.00 0.00 C ATOM 138 C ALA A 10 -3.137 4.936 -4.501 1.00 0.00 C ATOM 139 O ALA A 10 -2.096 4.306 -4.331 1.00 0.00 O ATOM 140 CB ALA A 10 -4.289 5.669 -6.614 1.00 0.00 C ATOM 0 H ALA A 10 -1.274 5.337 -5.850 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.470 6.981 -5.151 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.263 5.640 -6.126 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.298 6.427 -7.397 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.074 4.695 -7.054 1.00 0.00 H new ATOM 146 N SER A 11 -4.235 4.726 -3.773 1.00 0.00 N ATOM 147 CA SER A 11 -4.409 3.661 -2.788 1.00 0.00 C ATOM 148 C SER A 11 -4.532 2.278 -3.418 1.00 0.00 C ATOM 149 O SER A 11 -4.099 1.300 -2.812 1.00 0.00 O ATOM 150 CB SER A 11 -5.647 3.989 -1.951 1.00 0.00 C ATOM 151 OG SER A 11 -5.339 5.084 -1.108 1.00 0.00 O ATOM 0 H SER A 11 -5.061 5.319 -3.858 1.00 0.00 H new ATOM 0 HA SER A 11 -3.517 3.619 -2.163 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.489 4.234 -2.599 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.943 3.124 -1.357 1.00 0.00 H new ATOM 0 HG SER A 11 -6.123 5.309 -0.565 1.00 0.00 H new ATOM 156 N SER A 12 -5.142 2.179 -4.597 1.00 0.00 N ATOM 157 CA SER A 12 -5.465 0.910 -5.224 1.00 0.00 C ATOM 158 C SER A 12 -4.227 0.013 -5.315 1.00 0.00 C ATOM 159 O SER A 12 -4.180 -1.084 -4.779 1.00 0.00 O ATOM 160 CB SER A 12 -6.068 1.213 -6.602 1.00 0.00 C ATOM 161 OG SER A 12 -5.630 2.484 -7.072 1.00 0.00 O ATOM 0 H SER A 12 -5.427 2.990 -5.146 1.00 0.00 H new ATOM 0 HA SER A 12 -6.190 0.358 -4.626 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.778 0.437 -7.311 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.156 1.197 -6.540 1.00 0.00 H new ATOM 0 HG SER A 12 -4.729 2.401 -7.448 1.00 0.00 H new ATOM 166 N GLU A 13 -3.198 0.544 -5.948 1.00 0.00 N ATOM 167 CA GLU A 13 -1.811 0.183 -5.876 1.00 0.00 C ATOM 168 C GLU A 13 -1.390 -0.592 -4.627 1.00 0.00 C ATOM 169 O GLU A 13 -0.787 -1.651 -4.722 1.00 0.00 O ATOM 170 CB GLU A 13 -1.123 1.533 -5.795 1.00 0.00 C ATOM 171 CG GLU A 13 -0.688 2.103 -7.154 1.00 0.00 C ATOM 172 CD GLU A 13 -1.829 2.712 -7.973 1.00 0.00 C ATOM 173 OE1 GLU A 13 -3.002 2.600 -7.545 1.00 0.00 O ATOM 174 OE2 GLU A 13 -1.501 3.303 -9.018 1.00 0.00 O ATOM 0 H GLU A 13 -3.339 1.322 -6.592 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.567 -0.467 -6.716 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.797 2.243 -5.315 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.246 1.443 -5.154 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.073 2.866 -6.989 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.222 1.308 -7.736 1.00 0.00 H new ATOM 179 N CYS A 14 -1.589 0.008 -3.451 1.00 0.00 N ATOM 180 CA CYS A 14 -1.126 -0.472 -2.172 1.00 0.00 C ATOM 181 C CYS A 14 -1.746 -1.823 -1.897 1.00 0.00 C ATOM 182 O CYS A 14 -1.206 -2.634 -1.151 1.00 0.00 O ATOM 183 CB CYS A 14 -1.625 0.468 -1.084 1.00 0.00 C ATOM 184 SG CYS A 14 -1.351 2.218 -1.298 1.00 0.00 S ATOM 0 H CYS A 14 -2.105 0.885 -3.375 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.038 -0.530 -2.182 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.698 0.309 -0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.159 0.169 -0.145 1.00 0.00 H new ATOM 188 N TRP A 15 -2.918 -2.023 -2.488 1.00 0.00 N ATOM 189 CA TRP A 15 -3.662 -3.255 -2.315 1.00 0.00 C ATOM 190 C TRP A 15 -2.887 -4.342 -3.042 1.00 0.00 C ATOM 191 O TRP A 15 -2.340 -5.249 -2.420 1.00 0.00 O ATOM 192 CB TRP A 15 -5.093 -3.136 -2.852 1.00 0.00 C ATOM 193 CG TRP A 15 -5.961 -2.036 -2.333 1.00 0.00 C ATOM 194 CD1 TRP A 15 -5.659 -1.227 -1.304 1.00 0.00 C ATOM 195 CD2 TRP A 15 -7.253 -1.582 -2.832 1.00 0.00 C ATOM 196 NE1 TRP A 15 -6.681 -0.329 -1.104 1.00 0.00 N ATOM 197 CE2 TRP A 15 -7.687 -0.487 -2.030 1.00 0.00 C ATOM 198 CE3 TRP A 15 -8.101 -1.980 -3.884 1.00 0.00 C ATOM 199 CZ2 TRP A 15 -8.905 0.174 -2.252 1.00 0.00 C ATOM 200 CZ3 TRP A 15 -9.321 -1.323 -4.126 1.00 0.00 C ATOM 201 CH2 TRP A 15 -9.726 -0.246 -3.311 1.00 0.00 C ATOM 0 H TRP A 15 -3.372 -1.340 -3.094 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.762 -3.492 -1.256 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -5.033 -3.027 -3.935 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -5.601 -4.080 -2.654 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.751 -1.275 -0.722 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.692 0.369 -0.360 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -7.809 -2.805 -4.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.207 0.994 -1.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -9.952 -1.646 -4.941 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -10.664 0.254 -3.501 1.00 0.00 H new ATOM 211 N THR A 16 -2.792 -4.213 -4.366 1.00 0.00 N ATOM 212 CA THR A 16 -2.005 -5.086 -5.211 1.00 0.00 C ATOM 213 C THR A 16 -0.560 -5.184 -4.701 1.00 0.00 C ATOM 214 O THR A 16 0.043 -6.242 -4.843 1.00 0.00 O ATOM 215 CB THR A 16 -2.099 -4.573 -6.658 1.00 0.00 C ATOM 216 OG1 THR A 16 -2.329 -3.178 -6.653 1.00 0.00 O ATOM 217 CG2 THR A 16 -3.285 -5.224 -7.377 1.00 0.00 C ATOM 0 H THR A 16 -3.275 -3.479 -4.884 1.00 0.00 H new ATOM 0 HA THR A 16 -2.397 -6.103 -5.182 1.00 0.00 H new ATOM 0 HB THR A 16 -1.165 -4.816 -7.165 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.710 -2.747 -6.027 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.339 -4.852 -8.400 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.153 -6.306 -7.391 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.208 -4.978 -6.852 1.00 0.00 H new ATOM 225 N ALA A 17 -0.014 -4.138 -4.071 1.00 0.00 N ATOM 226 CA ALA A 17 1.299 -4.228 -3.450 1.00 0.00 C ATOM 227 C ALA A 17 1.281 -5.251 -2.318 1.00 0.00 C ATOM 228 O ALA A 17 2.022 -6.233 -2.353 1.00 0.00 O ATOM 229 CB ALA A 17 1.785 -2.850 -2.973 1.00 0.00 C ATOM 0 H ALA A 17 -0.463 -3.227 -3.981 1.00 0.00 H new ATOM 0 HA ALA A 17 2.014 -4.572 -4.198 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.768 -2.950 -2.514 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.849 -2.172 -3.824 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.082 -2.449 -2.242 1.00 0.00 H new ATOM 235 N CYS A 18 0.408 -5.057 -1.323 1.00 0.00 N ATOM 236 CA CYS A 18 0.330 -5.977 -0.196 1.00 0.00 C ATOM 237 C CYS A 18 0.002 -7.387 -0.663 1.00 0.00 C ATOM 238 O CYS A 18 0.420 -8.369 -0.050 1.00 0.00 O ATOM 239 CB CYS A 18 -0.697 -5.553 0.858 1.00 0.00 C ATOM 240 SG CYS A 18 0.046 -5.656 2.504 1.00 0.00 S ATOM 0 H CYS A 18 -0.247 -4.276 -1.280 1.00 0.00 H new ATOM 0 HA CYS A 18 1.316 -5.955 0.268 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.034 -4.535 0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.576 -6.196 0.804 1.00 0.00 H new ATOM 244 N LYS A 19 -0.773 -7.495 -1.743 1.00 0.00 N ATOM 245 CA LYS A 19 -1.094 -8.763 -2.337 1.00 0.00 C ATOM 246 C LYS A 19 0.153 -9.437 -2.900 1.00 0.00 C ATOM 247 O LYS A 19 0.477 -10.561 -2.536 1.00 0.00 O ATOM 248 CB LYS A 19 -2.135 -8.543 -3.426 1.00 0.00 C ATOM 249 CG LYS A 19 -3.476 -8.273 -2.790 1.00 0.00 C ATOM 250 CD LYS A 19 -4.685 -8.829 -3.545 1.00 0.00 C ATOM 251 CE LYS A 19 -4.849 -8.240 -4.952 1.00 0.00 C ATOM 252 NZ LYS A 19 -6.033 -8.797 -5.639 1.00 0.00 N ATOM 0 H LYS A 19 -1.189 -6.695 -2.220 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.500 -9.428 -1.575 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.844 -7.704 -4.058 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.195 -9.421 -4.069 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.473 -8.693 -1.784 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.599 -7.195 -2.685 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.589 -9.912 -3.622 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.588 -8.629 -2.968 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.943 -7.156 -4.885 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.955 -8.447 -5.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.114 -8.377 -6.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.931 -9.828 -5.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.888 -8.578 -5.089 1.00 0.00 H new ATOM 262 N LYS A 20 0.833 -8.735 -3.802 1.00 0.00 N ATOM 263 CA LYS A 20 2.044 -9.233 -4.440 1.00 0.00 C ATOM 264 C LYS A 20 3.109 -9.613 -3.408 1.00 0.00 C ATOM 265 O LYS A 20 3.814 -10.599 -3.604 1.00 0.00 O ATOM 266 CB LYS A 20 2.586 -8.225 -5.459 1.00 0.00 C ATOM 267 CG LYS A 20 1.727 -8.212 -6.731 1.00 0.00 C ATOM 268 CD LYS A 20 2.169 -7.135 -7.733 1.00 0.00 C ATOM 269 CE LYS A 20 3.578 -7.407 -8.286 1.00 0.00 C ATOM 270 NZ LYS A 20 3.939 -6.480 -9.379 1.00 0.00 N ATOM 0 H LYS A 20 0.558 -7.803 -4.111 1.00 0.00 H new ATOM 0 HA LYS A 20 1.780 -10.142 -4.981 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.602 -7.229 -5.017 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.615 -8.478 -5.714 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.778 -9.190 -7.209 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.685 -8.044 -6.459 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.458 -7.093 -8.558 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.152 -6.159 -7.248 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.306 -7.316 -7.480 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.631 -8.433 -8.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.896 -6.701 -9.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.261 -6.584 -10.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.914 -5.502 -9.027 1.00 0.00 H new ATOM 280 N VAL A 21 3.247 -8.846 -2.323 1.00 0.00 N ATOM 281 CA VAL A 21 4.157 -9.128 -1.261 1.00 0.00 C ATOM 282 C VAL A 21 3.667 -10.352 -0.493 1.00 0.00 C ATOM 283 O VAL A 21 4.383 -11.345 -0.400 1.00 0.00 O ATOM 284 CB VAL A 21 4.136 -7.854 -0.416 1.00 0.00 C ATOM 285 CG1 VAL A 21 4.780 -8.060 0.922 1.00 0.00 C ATOM 286 CG2 VAL A 21 4.868 -6.715 -1.129 1.00 0.00 C ATOM 0 H VAL A 21 2.705 -7.995 -2.176 1.00 0.00 H new ATOM 0 HA VAL A 21 5.170 -9.366 -1.586 1.00 0.00 H new ATOM 0 HB VAL A 21 3.087 -7.596 -0.272 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.744 -7.131 1.490 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.247 -8.839 1.466 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.819 -8.360 0.784 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.840 -5.819 -0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.905 -7.002 -1.304 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.382 -6.511 -2.083 1.00 0.00 H new ATOM 296 N THR A 22 2.475 -10.249 0.108 1.00 0.00 N ATOM 297 CA THR A 22 2.026 -11.139 1.142 1.00 0.00 C ATOM 298 C THR A 22 0.729 -11.857 0.732 1.00 0.00 C ATOM 299 O THR A 22 0.593 -13.053 0.968 1.00 0.00 O ATOM 300 CB THR A 22 1.899 -10.306 2.430 1.00 0.00 C ATOM 301 OG1 THR A 22 3.138 -10.244 3.103 1.00 0.00 O ATOM 302 CG2 THR A 22 0.855 -10.855 3.385 1.00 0.00 C ATOM 0 H THR A 22 1.796 -9.525 -0.128 1.00 0.00 H new ATOM 0 HA THR A 22 2.738 -11.945 1.316 1.00 0.00 H new ATOM 0 HB THR A 22 1.583 -9.311 2.118 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.041 -9.710 3.919 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.810 -10.227 4.275 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.119 -10.861 2.895 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.123 -11.872 3.672 1.00 0.00 H new ATOM 310 N GLY A 23 -0.244 -11.118 0.184 1.00 0.00 N ATOM 311 CA GLY A 23 -1.586 -11.612 -0.134 1.00 0.00 C ATOM 312 C GLY A 23 -2.682 -10.743 0.495 1.00 0.00 C ATOM 313 O GLY A 23 -3.832 -10.752 0.056 1.00 0.00 O ATOM 0 H GLY A 23 -0.114 -10.135 -0.056 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.717 -11.634 -1.216 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.688 -12.638 0.221 1.00 0.00 H new ATOM 317 N SER A 24 -2.331 -9.971 1.523 1.00 0.00 N ATOM 318 CA SER A 24 -3.270 -9.307 2.422 1.00 0.00 C ATOM 319 C SER A 24 -3.721 -7.984 1.807 1.00 0.00 C ATOM 320 O SER A 24 -3.416 -6.915 2.336 1.00 0.00 O ATOM 321 CB SER A 24 -2.607 -9.111 3.794 1.00 0.00 C ATOM 322 OG SER A 24 -3.450 -8.367 4.649 1.00 0.00 O ATOM 0 H SER A 24 -1.356 -9.786 1.759 1.00 0.00 H new ATOM 0 HA SER A 24 -4.159 -9.922 2.565 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.390 -10.081 4.241 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.654 -8.595 3.674 1.00 0.00 H new ATOM 0 HG SER A 24 -3.653 -7.501 4.236 1.00 0.00 H new ATOM 327 N GLY A 25 -4.437 -8.068 0.688 1.00 0.00 N ATOM 328 CA GLY A 25 -4.611 -6.982 -0.267 1.00 0.00 C ATOM 329 C GLY A 25 -5.487 -5.798 0.158 1.00 0.00 C ATOM 330 O GLY A 25 -6.270 -5.327 -0.662 1.00 0.00 O ATOM 0 H GLY A 25 -4.926 -8.921 0.415 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.624 -6.596 -0.520 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.033 -7.402 -1.180 1.00 0.00 H new ATOM 334 N GLN A 26 -5.413 -5.324 1.403 1.00 0.00 N ATOM 335 CA GLN A 26 -6.256 -4.280 1.949 1.00 0.00 C ATOM 336 C GLN A 26 -5.378 -3.212 2.600 1.00 0.00 C ATOM 337 O GLN A 26 -4.578 -3.528 3.485 1.00 0.00 O ATOM 338 CB GLN A 26 -7.179 -4.908 2.986 1.00 0.00 C ATOM 339 CG GLN A 26 -7.893 -6.127 2.399 1.00 0.00 C ATOM 340 CD GLN A 26 -9.024 -6.615 3.301 1.00 0.00 C ATOM 341 OE1 GLN A 26 -9.832 -5.828 3.776 1.00 0.00 O ATOM 342 NE2 GLN A 26 -9.088 -7.920 3.557 1.00 0.00 N ATOM 0 H GLN A 26 -4.735 -5.676 2.078 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.849 -3.813 1.163 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.603 -5.204 3.863 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.913 -4.175 3.320 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.295 -5.874 1.418 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.174 -6.932 2.251 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.402 -8.554 3.148 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.823 -8.286 4.162 1.00 0.00 H new ATOM 349 N GLY A 27 -5.520 -1.955 2.173 1.00 0.00 N ATOM 350 CA GLY A 27 -4.685 -0.861 2.638 1.00 0.00 C ATOM 351 C GLY A 27 -5.147 0.450 2.018 1.00 0.00 C ATOM 352 O GLY A 27 -6.221 0.496 1.421 1.00 0.00 O ATOM 0 H GLY A 27 -6.224 -1.673 1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.731 -0.794 3.725 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.644 -1.050 2.374 1.00 0.00 H new ATOM 356 N LYS A 28 -4.329 1.497 2.113 1.00 0.00 N ATOM 357 CA LYS A 28 -4.449 2.711 1.320 1.00 0.00 C ATOM 358 C LYS A 28 -3.074 3.343 1.216 1.00 0.00 C ATOM 359 O LYS A 28 -2.158 2.974 1.957 1.00 0.00 O ATOM 360 CB LYS A 28 -5.415 3.728 1.948 1.00 0.00 C ATOM 361 CG LYS A 28 -6.894 3.332 1.880 1.00 0.00 C ATOM 362 CD LYS A 28 -7.838 4.547 1.887 1.00 0.00 C ATOM 363 CE LYS A 28 -7.675 5.492 3.089 1.00 0.00 C ATOM 364 NZ LYS A 28 -6.520 6.409 2.961 1.00 0.00 N ATOM 0 H LYS A 28 -3.544 1.521 2.763 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.847 2.441 0.342 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.139 3.874 2.993 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.286 4.688 1.448 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.068 2.748 0.976 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.132 2.688 2.726 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.678 5.117 0.972 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.867 4.188 1.863 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.585 6.080 3.206 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.560 4.898 3.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.743 7.315 3.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.688 5.985 3.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.317 6.573 1.954 1.00 0.00 H new ATOM 374 N CYS A 29 -2.938 4.297 0.294 1.00 0.00 N ATOM 375 CA CYS A 29 -1.687 5.015 0.155 1.00 0.00 C ATOM 376 C CYS A 29 -1.677 6.179 1.138 1.00 0.00 C ATOM 377 O CYS A 29 -2.720 6.566 1.670 1.00 0.00 O ATOM 378 CB CYS A 29 -1.413 5.486 -1.276 1.00 0.00 C ATOM 379 SG CYS A 29 -1.390 7.250 -1.662 1.00 0.00 S ATOM 0 H CYS A 29 -3.671 4.582 -0.355 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.875 4.325 0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.446 5.078 -1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.163 5.024 -1.918 1.00 0.00 H new ATOM 383 N GLN A 30 -0.494 6.741 1.352 1.00 0.00 N ATOM 384 CA GLN A 30 -0.307 8.022 1.988 1.00 0.00 C ATOM 385 C GLN A 30 0.752 8.738 1.167 1.00 0.00 C ATOM 386 O GLN A 30 1.819 8.176 0.951 1.00 0.00 O ATOM 387 CB GLN A 30 0.211 7.801 3.414 1.00 0.00 C ATOM 388 CG GLN A 30 0.226 9.084 4.253 1.00 0.00 C ATOM 389 CD GLN A 30 -1.158 9.714 4.363 1.00 0.00 C ATOM 390 OE1 GLN A 30 -1.468 10.660 3.648 1.00 0.00 O ATOM 391 NE2 GLN A 30 -2.008 9.183 5.236 1.00 0.00 N ATOM 0 H GLN A 30 0.383 6.298 1.077 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.232 8.596 2.040 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.413 7.057 3.910 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.220 7.392 3.368 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.602 8.859 5.251 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.915 9.800 3.807 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.718 8.396 5.816 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.950 9.563 5.326 1.00 0.00 H new ATOM 398 N ASN A 31 0.492 9.971 0.747 1.00 0.00 N ATOM 399 CA ASN A 31 1.506 10.858 0.208 1.00 0.00 C ATOM 400 C ASN A 31 2.017 10.330 -1.140 1.00 0.00 C ATOM 401 O ASN A 31 1.413 10.623 -2.168 1.00 0.00 O ATOM 402 CB ASN A 31 2.566 11.094 1.301 1.00 0.00 C ATOM 403 CG ASN A 31 3.413 12.318 0.979 1.00 0.00 C ATOM 404 OD1 ASN A 31 4.516 12.202 0.459 1.00 0.00 O ATOM 405 ND2 ASN A 31 2.904 13.511 1.274 1.00 0.00 N ATOM 0 H ASN A 31 -0.440 10.384 0.773 1.00 0.00 H new ATOM 0 HA ASN A 31 1.111 11.843 -0.041 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.076 11.229 2.265 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.206 10.216 1.388 1.00 0.00 H new ATOM 0 HD21 ASN A 31 3.435 14.357 1.067 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.983 13.580 1.707 1.00 0.00 H new ATOM 411 N ASN A 32 3.060 9.497 -1.127 1.00 0.00 N ATOM 412 CA ASN A 32 3.481 8.586 -2.192 1.00 0.00 C ATOM 413 C ASN A 32 4.249 7.461 -1.501 1.00 0.00 C ATOM 414 O ASN A 32 5.424 7.220 -1.760 1.00 0.00 O ATOM 415 CB ASN A 32 4.354 9.236 -3.270 1.00 0.00 C ATOM 416 CG ASN A 32 3.731 10.410 -3.944 1.00 0.00 C ATOM 417 OD1 ASN A 32 4.096 11.563 -3.731 1.00 0.00 O ATOM 418 ND2 ASN A 32 2.715 10.124 -4.702 1.00 0.00 N ATOM 0 H ASN A 32 3.675 9.438 -0.315 1.00 0.00 H new ATOM 0 HA ASN A 32 2.598 8.237 -2.728 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.295 9.550 -2.818 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.597 8.487 -4.024 1.00 0.00 H new ATOM 0 HD21 ASN A 32 2.185 10.873 -5.148 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.448 9.151 -4.851 1.00 0.00 H new ATOM 424 N GLN A 33 3.557 6.801 -0.584 1.00 0.00 N ATOM 425 CA GLN A 33 3.961 5.683 0.239 1.00 0.00 C ATOM 426 C GLN A 33 2.659 4.925 0.507 1.00 0.00 C ATOM 427 O GLN A 33 1.602 5.394 0.085 1.00 0.00 O ATOM 428 CB GLN A 33 4.554 6.220 1.549 1.00 0.00 C ATOM 429 CG GLN A 33 5.990 6.713 1.357 1.00 0.00 C ATOM 430 CD GLN A 33 6.169 8.179 0.996 1.00 0.00 C ATOM 431 OE1 GLN A 33 5.219 8.955 0.938 1.00 0.00 O ATOM 432 NE2 GLN A 33 7.419 8.545 0.740 1.00 0.00 N ATOM 0 H GLN A 33 2.594 7.070 -0.381 1.00 0.00 H new ATOM 0 HA GLN A 33 4.714 5.047 -0.226 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.935 7.036 1.921 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.536 5.436 2.306 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.541 6.520 2.277 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.454 6.112 0.575 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.173 7.861 0.802 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.625 9.510 0.481 1.00 0.00 H new ATOM 439 N CYS A 34 2.675 3.780 1.190 1.00 0.00 N ATOM 440 CA CYS A 34 1.480 2.955 1.250 1.00 0.00 C ATOM 441 C CYS A 34 1.486 2.091 2.497 1.00 0.00 C ATOM 442 O CYS A 34 2.550 1.838 3.068 1.00 0.00 O ATOM 443 CB CYS A 34 1.445 2.071 -0.001 1.00 0.00 C ATOM 444 SG CYS A 34 0.664 2.474 -1.579 1.00 0.00 S ATOM 0 H CYS A 34 3.482 3.414 1.695 1.00 0.00 H new ATOM 0 HA CYS A 34 0.596 3.592 1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.488 1.858 -0.237 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.992 1.132 0.318 1.00 0.00 H new ATOM 448 N ARG A 35 0.288 1.713 2.959 1.00 0.00 N ATOM 449 CA ARG A 35 0.075 1.091 4.255 1.00 0.00 C ATOM 450 C ARG A 35 -1.047 0.070 4.169 1.00 0.00 C ATOM 451 O ARG A 35 -2.128 0.399 3.681 1.00 0.00 O ATOM 452 CB ARG A 35 -0.274 2.165 5.301 1.00 0.00 C ATOM 453 CG ARG A 35 0.977 2.983 5.579 1.00 0.00 C ATOM 454 CD ARG A 35 0.771 4.215 6.465 1.00 0.00 C ATOM 455 NE ARG A 35 1.634 5.302 5.971 1.00 0.00 N ATOM 456 CZ ARG A 35 2.199 6.286 6.690 1.00 0.00 C ATOM 457 NH1 ARG A 35 1.899 6.433 7.984 1.00 0.00 N ATOM 458 NH2 ARG A 35 3.064 7.122 6.097 1.00 0.00 N ATOM 0 H ARG A 35 -0.572 1.837 2.426 1.00 0.00 H new ATOM 0 HA ARG A 35 0.991 0.583 4.556 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.074 2.807 4.933 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.635 1.699 6.218 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.716 2.336 6.051 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.398 3.307 4.627 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.274 4.524 6.446 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.015 3.980 7.501 1.00 0.00 H new ATOM 0 HE ARG A 35 1.824 5.308 4.969 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.238 5.796 8.430 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.331 7.182 8.526 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.288 7.008 5.108 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.498 7.872 6.635 1.00 0.00 H new ATOM 469 N CYS A 36 -0.785 -1.155 4.635 1.00 0.00 N ATOM 470 CA CYS A 36 -1.763 -2.223 4.660 1.00 0.00 C ATOM 471 C CYS A 36 -2.379 -2.382 6.044 1.00 0.00 C ATOM 472 O CYS A 36 -1.820 -1.923 7.037 1.00 0.00 O ATOM 473 CB CYS A 36 -1.167 -3.547 4.190 1.00 0.00 C ATOM 474 SG CYS A 36 0.216 -3.648 3.045 1.00 0.00 S ATOM 0 H CYS A 36 0.125 -1.426 5.007 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.553 -1.943 3.963 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.865 -4.086 5.088 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.984 -4.111 3.739 1.00 0.00 H new ATOM 478 N TYR A 37 -3.531 -3.051 6.113 1.00 0.00 N ATOM 479 CA TYR A 37 -4.345 -3.139 7.315 1.00 0.00 C ATOM 480 C TYR A 37 -3.824 -4.222 8.260 1.00 0.00 C ATOM 481 O TYR A 37 -4.030 -4.147 9.468 1.00 0.00 O ATOM 482 CB TYR A 37 -5.817 -3.361 6.933 1.00 0.00 C ATOM 483 CG TYR A 37 -6.317 -4.796 7.004 1.00 0.00 C ATOM 484 CD1 TYR A 37 -5.730 -5.797 6.207 1.00 0.00 C ATOM 485 CD2 TYR A 37 -7.355 -5.135 7.891 1.00 0.00 C ATOM 486 CE1 TYR A 37 -6.237 -7.108 6.234 1.00 0.00 C ATOM 487 CE2 TYR A 37 -7.842 -6.453 7.942 1.00 0.00 C ATOM 488 CZ TYR A 37 -7.295 -7.435 7.101 1.00 0.00 C ATOM 489 OH TYR A 37 -7.781 -8.707 7.142 1.00 0.00 O ATOM 0 H TYR A 37 -3.927 -3.554 5.319 1.00 0.00 H new ATOM 0 HA TYR A 37 -4.277 -2.197 7.858 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -6.437 -2.749 7.587 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.967 -2.995 5.917 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -4.889 -5.557 5.574 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -7.780 -4.380 8.536 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -5.814 -7.864 5.589 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -8.636 -6.710 8.627 1.00 0.00 H new ATOM 0 HH TYR A 37 -8.509 -8.758 7.796 1.00 0.00 H new TER 498 TYR A 37