USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 343 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 5 ASN : amide:sc= -0.286 X(o=-0.29,f=-0.00065) USER MOD Set 1.2: A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 135:sc= 0.00939 (180deg=-0.19) USER MOD Single : A 1 LYS NZ :NH3+ 164:sc= -0.0781 (180deg=-0.434) USER MOD Single : A 2 THR OG1 : rot -110:sc= -2.56! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= -0.0531 (180deg=-0.29) USER MOD Single : A 19 ASN :FLIP amide:sc= -7.67! C(o=-9.7!,f=-7.7!) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.784 F(o=-3.9!,f=-0.78) USER MOD Single : A 22 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0906) USER MOD Single : A 23 HIS : no HD1:sc= -1.74! C(o=-1.7!,f=-1.9!) USER MOD Single : A 26 ASN : amide:sc= 1.08 K(o=1.1,f=-0.18) USER MOD Single : A 27 ASN :FLIP amide:sc= -1.29 F(o=-2.3!,f=-1.3) USER MOD Single : A 29 HIS : no HD1:sc= -0.173 X(o=-0.17,f=-0.15) USER MOD Single : A 32 SER OG : rot 170:sc= 0.664 USER MOD Single : A 44 THR OG1 : rot 175:sc= -3.42! USER MOD Single : A 45 ASN :FLIP amide:sc= -4.23! C(o=-6.5!,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.656 7.278 6.478 1.00 0.00 N ATOM 2 CA LYS A 1 12.137 6.058 5.817 1.00 0.00 C ATOM 3 C LYS A 1 12.321 6.151 4.313 1.00 0.00 C ATOM 4 O LYS A 1 13.107 6.962 3.820 1.00 0.00 O ATOM 5 CB LYS A 1 10.654 5.864 6.155 1.00 0.00 C ATOM 6 CG LYS A 1 9.773 7.004 5.680 1.00 0.00 C ATOM 7 CD LYS A 1 8.314 6.799 6.060 1.00 0.00 C ATOM 8 CE LYS A 1 8.101 6.894 7.564 1.00 0.00 C ATOM 9 NZ LYS A 1 8.544 8.205 8.107 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 11.974 7.603 7.193 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.564 7.064 6.938 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.795 8.025 5.768 1.00 0.00 H new ATOM 0 HA LYS A 1 12.699 5.199 6.184 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.305 4.934 5.706 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.546 5.757 7.234 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.130 7.940 6.109 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.855 7.098 4.597 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.700 7.547 5.558 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.980 5.823 5.707 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.045 6.746 7.791 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.649 6.092 8.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 8.145 8.340 9.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 9.582 8.225 8.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.215 8.969 7.482 1.00 0.00 H new ATOM 25 N THR A 2 11.611 5.307 3.594 1.00 0.00 N ATOM 26 CA THR A 2 11.605 5.335 2.152 1.00 0.00 C ATOM 27 C THR A 2 10.329 5.993 1.663 1.00 0.00 C ATOM 28 O THR A 2 9.500 6.393 2.486 1.00 0.00 O ATOM 29 CB THR A 2 11.765 3.927 1.610 1.00 0.00 C ATOM 30 OG1 THR A 2 11.191 2.997 2.534 1.00 0.00 O ATOM 31 CG2 THR A 2 13.233 3.609 1.409 1.00 0.00 C ATOM 0 H THR A 2 11.020 4.580 3.998 1.00 0.00 H new ATOM 0 HA THR A 2 12.445 5.925 1.785 1.00 0.00 H new ATOM 0 HB THR A 2 11.255 3.852 0.650 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.904 2.475 2.958 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.336 2.596 1.020 1.00 0.00 H new ATOM 0 HG22 THR A 2 13.665 4.316 0.700 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.756 3.686 2.362 1.00 0.00 H new ATOM 39 N CYS A 3 10.183 6.178 0.358 1.00 0.00 N ATOM 40 CA CYS A 3 9.025 6.899 -0.149 1.00 0.00 C ATOM 41 C CYS A 3 7.754 6.169 0.259 1.00 0.00 C ATOM 42 O CYS A 3 7.466 5.063 -0.197 1.00 0.00 O ATOM 43 CB CYS A 3 9.093 7.086 -1.672 1.00 0.00 C ATOM 44 SG CYS A 3 8.956 5.554 -2.652 1.00 0.00 S ATOM 0 H CYS A 3 10.835 5.848 -0.354 1.00 0.00 H new ATOM 0 HA CYS A 3 9.020 7.897 0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.295 7.764 -1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 3 10.036 7.573 -1.920 1.00 0.00 H new ATOM 49 N GLU A 4 6.998 6.798 1.133 1.00 0.00 N ATOM 50 CA GLU A 4 5.845 6.169 1.726 1.00 0.00 C ATOM 51 C GLU A 4 4.599 6.942 1.388 1.00 0.00 C ATOM 52 O GLU A 4 4.563 8.171 1.508 1.00 0.00 O ATOM 53 CB GLU A 4 6.001 6.093 3.240 1.00 0.00 C ATOM 54 CG GLU A 4 4.818 5.440 3.933 1.00 0.00 C ATOM 55 CD GLU A 4 4.881 5.602 5.439 1.00 0.00 C ATOM 56 OE1 GLU A 4 5.427 4.709 6.116 1.00 0.00 O ATOM 57 OE2 GLU A 4 4.403 6.637 5.949 1.00 0.00 O1- ATOM 0 H GLU A 4 7.166 7.753 1.449 1.00 0.00 H new ATOM 0 HA GLU A 4 5.761 5.159 1.325 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.906 5.534 3.478 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.135 7.100 3.636 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.892 5.878 3.560 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.792 4.379 3.683 1.00 0.00 H new ATOM 64 N ASN A 5 3.581 6.233 0.969 1.00 0.00 N ATOM 65 CA ASN A 5 2.335 6.870 0.647 1.00 0.00 C ATOM 66 C ASN A 5 1.172 6.046 1.135 1.00 0.00 C ATOM 67 O ASN A 5 1.221 4.815 1.163 1.00 0.00 O ATOM 68 CB ASN A 5 2.227 7.120 -0.847 1.00 0.00 C ATOM 69 CG ASN A 5 2.161 5.847 -1.664 1.00 0.00 C ATOM 70 OD1 ASN A 5 3.178 5.344 -2.140 1.00 0.00 O ATOM 71 ND2 ASN A 5 0.963 5.311 -1.812 1.00 0.00 N ATOM 0 H ASN A 5 3.593 5.221 0.844 1.00 0.00 H new ATOM 0 HA ASN A 5 2.306 7.834 1.155 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.337 7.717 -1.045 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.085 7.709 -1.173 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.854 4.445 -2.339 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.147 5.764 -1.399 1.00 0.00 H new ATOM 78 N LEU A 6 0.132 6.740 1.529 1.00 0.00 N ATOM 79 CA LEU A 6 -1.037 6.095 2.071 1.00 0.00 C ATOM 80 C LEU A 6 -1.999 5.785 0.948 1.00 0.00 C ATOM 81 O LEU A 6 -2.541 6.682 0.324 1.00 0.00 O ATOM 82 CB LEU A 6 -1.702 6.968 3.131 1.00 0.00 C ATOM 83 CG LEU A 6 -2.259 6.204 4.339 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.036 7.131 5.251 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.134 5.074 3.889 1.00 0.00 C ATOM 0 H LEU A 6 0.072 7.757 1.484 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.739 5.165 2.556 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.977 7.700 3.485 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.515 7.525 2.665 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.416 5.795 4.897 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.421 6.567 6.100 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.379 7.923 5.610 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.868 7.571 4.700 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.520 4.544 4.760 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.966 5.468 3.306 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.553 4.387 3.274 1.00 0.00 H new ATOM 97 N SER A 7 -2.188 4.510 0.701 1.00 0.00 N ATOM 98 CA SER A 7 -2.987 4.049 -0.403 1.00 0.00 C ATOM 99 C SER A 7 -4.442 3.901 0.019 1.00 0.00 C ATOM 100 O SER A 7 -4.743 3.259 1.033 1.00 0.00 O ATOM 101 CB SER A 7 -2.430 2.716 -0.881 1.00 0.00 C ATOM 102 OG SER A 7 -1.019 2.784 -1.017 1.00 0.00 O ATOM 0 H SER A 7 -1.788 3.761 1.266 1.00 0.00 H new ATOM 0 HA SER A 7 -2.949 4.775 -1.215 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.695 1.930 -0.174 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.880 2.449 -1.837 1.00 0.00 H new ATOM 0 HG SER A 7 -0.678 1.918 -1.324 1.00 0.00 H new ATOM 108 N GLY A 8 -5.334 4.500 -0.753 1.00 0.00 N ATOM 109 CA GLY A 8 -6.747 4.439 -0.447 1.00 0.00 C ATOM 110 C GLY A 8 -7.553 5.351 -1.340 1.00 0.00 C ATOM 111 O GLY A 8 -8.321 4.900 -2.184 1.00 0.00 O ATOM 0 H GLY A 8 -5.102 5.031 -1.592 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.100 3.414 -0.561 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.906 4.717 0.595 1.00 0.00 H new ATOM 115 N THR A 9 -7.365 6.640 -1.156 1.00 0.00 N ATOM 116 CA THR A 9 -8.051 7.636 -1.956 1.00 0.00 C ATOM 117 C THR A 9 -7.062 8.714 -2.375 1.00 0.00 C ATOM 118 O THR A 9 -7.009 9.114 -3.539 1.00 0.00 O ATOM 119 CB THR A 9 -9.253 8.246 -1.194 1.00 0.00 C ATOM 120 OG1 THR A 9 -9.789 9.365 -1.913 1.00 0.00 O ATOM 121 CG2 THR A 9 -8.859 8.675 0.214 1.00 0.00 C ATOM 0 H THR A 9 -6.736 7.027 -0.452 1.00 0.00 H new ATOM 0 HA THR A 9 -8.453 7.154 -2.847 1.00 0.00 H new ATOM 0 HB THR A 9 -10.018 7.473 -1.114 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.549 9.738 -1.419 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.726 9.099 0.721 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.500 7.810 0.771 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.069 9.424 0.158 1.00 0.00 H new ATOM 129 N PHE A 10 -6.277 9.181 -1.417 1.00 0.00 N ATOM 130 CA PHE A 10 -5.144 10.032 -1.714 1.00 0.00 C ATOM 131 C PHE A 10 -3.924 9.156 -1.960 1.00 0.00 C ATOM 132 O PHE A 10 -3.858 8.049 -1.441 1.00 0.00 O ATOM 133 CB PHE A 10 -4.895 11.056 -0.593 1.00 0.00 C ATOM 134 CG PHE A 10 -5.179 10.560 0.801 1.00 0.00 C ATOM 135 CD1 PHE A 10 -6.425 10.761 1.367 1.00 0.00 C ATOM 136 CD2 PHE A 10 -4.206 9.916 1.548 1.00 0.00 C ATOM 137 CE1 PHE A 10 -6.699 10.328 2.650 1.00 0.00 C ATOM 138 CE2 PHE A 10 -4.475 9.480 2.830 1.00 0.00 C ATOM 139 CZ PHE A 10 -5.721 9.686 3.381 1.00 0.00 C ATOM 0 H PHE A 10 -6.407 8.982 -0.425 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.355 10.612 -2.613 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.855 11.379 -0.642 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.511 11.935 -0.782 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.194 11.263 0.798 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.227 9.753 1.123 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.676 10.492 3.080 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.709 8.977 3.401 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.932 9.345 4.384 1.00 0.00 H new ATOM 149 N LYS A 11 -3.001 9.635 -2.791 1.00 0.00 N ATOM 150 CA LYS A 11 -1.771 8.908 -3.135 1.00 0.00 C ATOM 151 C LYS A 11 -2.045 7.624 -3.922 1.00 0.00 C ATOM 152 O LYS A 11 -1.156 6.781 -4.075 1.00 0.00 O ATOM 153 CB LYS A 11 -0.929 8.569 -1.898 1.00 0.00 C ATOM 154 CG LYS A 11 -0.353 9.775 -1.168 1.00 0.00 C ATOM 155 CD LYS A 11 -1.238 10.215 -0.022 1.00 0.00 C ATOM 156 CE LYS A 11 -0.700 11.463 0.661 1.00 0.00 C ATOM 157 NZ LYS A 11 -0.596 12.614 -0.276 1.00 0.00 N1+ ATOM 0 H LYS A 11 -3.081 10.543 -3.249 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.207 9.591 -3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.545 8.000 -1.201 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.108 7.919 -2.201 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.639 9.530 -0.788 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.230 10.600 -1.870 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.244 10.409 -0.394 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.318 9.408 0.706 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.353 11.731 1.492 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.282 11.250 1.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.491 13.495 0.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.232 12.486 -0.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.456 12.667 -0.858 1.00 0.00 H new ATOM 171 N GLY A 12 -3.250 7.493 -4.443 1.00 0.00 N ATOM 172 CA GLY A 12 -3.596 6.322 -5.230 1.00 0.00 C ATOM 173 C GLY A 12 -4.211 5.202 -4.402 1.00 0.00 C ATOM 174 O GLY A 12 -3.807 4.971 -3.261 1.00 0.00 O ATOM 0 H GLY A 12 -4.001 8.176 -4.338 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.296 6.613 -6.013 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.700 5.948 -5.726 1.00 0.00 H new ATOM 178 N PRO A 13 -5.209 4.498 -4.955 1.00 0.00 N ATOM 179 CA PRO A 13 -5.861 3.367 -4.296 1.00 0.00 C ATOM 180 C PRO A 13 -5.237 2.017 -4.662 1.00 0.00 C ATOM 181 O PRO A 13 -4.392 1.928 -5.556 1.00 0.00 O ATOM 182 CB PRO A 13 -7.271 3.453 -4.861 1.00 0.00 C ATOM 183 CG PRO A 13 -7.089 3.953 -6.256 1.00 0.00 C ATOM 184 CD PRO A 13 -5.819 4.771 -6.269 1.00 0.00 C ATOM 0 HA PRO A 13 -5.786 3.420 -3.210 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.762 2.480 -4.850 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.892 4.131 -4.275 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.020 3.122 -6.958 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.941 4.559 -6.563 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.160 4.474 -7.085 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.029 5.833 -6.399 1.00 0.00 H new ATOM 192 N CYS A 14 -5.664 0.970 -3.964 1.00 0.00 N ATOM 193 CA CYS A 14 -5.214 -0.388 -4.255 1.00 0.00 C ATOM 194 C CYS A 14 -6.398 -1.359 -4.268 1.00 0.00 C ATOM 195 O CYS A 14 -6.951 -1.660 -5.323 1.00 0.00 O ATOM 196 CB CYS A 14 -4.176 -0.861 -3.226 1.00 0.00 C ATOM 197 SG CYS A 14 -2.748 0.250 -3.012 1.00 0.00 S ATOM 0 H CYS A 14 -6.324 1.036 -3.189 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.749 -0.374 -5.241 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.671 -0.983 -2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.812 -1.844 -3.524 1.00 0.00 H new ATOM 202 N ILE A 15 -6.810 -1.816 -3.081 1.00 0.00 N ATOM 203 CA ILE A 15 -7.813 -2.875 -2.963 1.00 0.00 C ATOM 204 C ILE A 15 -8.745 -2.639 -1.770 1.00 0.00 C ATOM 205 O ILE A 15 -8.317 -2.168 -0.715 1.00 0.00 O ATOM 206 CB ILE A 15 -7.143 -4.245 -2.772 1.00 0.00 C ATOM 207 CG1 ILE A 15 -6.366 -4.262 -1.450 1.00 0.00 C ATOM 208 CG2 ILE A 15 -6.238 -4.580 -3.951 1.00 0.00 C ATOM 209 CD1 ILE A 15 -5.420 -5.425 -1.318 1.00 0.00 C ATOM 0 H ILE A 15 -6.462 -1.467 -2.188 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.390 -2.860 -3.888 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.916 -5.013 -2.730 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.802 -3.334 -1.359 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.075 -4.286 -0.623 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.777 -5.554 -3.790 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.828 -4.605 -4.867 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.461 -3.821 -4.040 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.907 -5.369 -0.358 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.980 -6.358 -1.376 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.687 -5.391 -2.124 1.00 0.00 H new ATOM 221 N PRO A 16 -10.024 -2.992 -1.897 1.00 0.00 N ATOM 222 CA PRO A 16 -10.997 -2.818 -0.831 1.00 0.00 C ATOM 223 C PRO A 16 -11.087 -4.039 0.085 1.00 0.00 C ATOM 224 O PRO A 16 -12.141 -4.325 0.646 1.00 0.00 O ATOM 225 CB PRO A 16 -12.294 -2.633 -1.612 1.00 0.00 C ATOM 226 CG PRO A 16 -12.126 -3.474 -2.837 1.00 0.00 C ATOM 227 CD PRO A 16 -10.639 -3.594 -3.094 1.00 0.00 C ATOM 0 HA PRO A 16 -10.749 -1.994 -0.162 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -13.157 -2.953 -1.028 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.455 -1.586 -1.870 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.573 -4.458 -2.693 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.629 -3.017 -3.690 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -10.337 -4.634 -3.218 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.346 -3.067 -4.002 1.00 0.00 H new ATOM 235 N ASP A 17 -9.974 -4.752 0.242 1.00 0.00 N ATOM 236 CA ASP A 17 -9.976 -5.987 1.026 1.00 0.00 C ATOM 237 C ASP A 17 -9.508 -5.748 2.462 1.00 0.00 C ATOM 238 O ASP A 17 -9.812 -6.534 3.355 1.00 0.00 O ATOM 239 CB ASP A 17 -9.087 -7.040 0.365 1.00 0.00 C ATOM 240 CG ASP A 17 -9.431 -7.280 -1.090 1.00 0.00 C ATOM 241 OD1 ASP A 17 -8.688 -6.791 -1.962 1.00 0.00 O ATOM 242 OD2 ASP A 17 -10.439 -7.960 -1.369 1.00 0.00 O1- ATOM 0 H ASP A 17 -9.069 -4.501 -0.157 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.004 -6.347 1.060 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.046 -6.726 0.439 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.177 -7.978 0.913 1.00 0.00 H new ATOM 247 N GLY A 18 -8.760 -4.670 2.684 1.00 0.00 N ATOM 248 CA GLY A 18 -8.411 -4.273 4.045 1.00 0.00 C ATOM 249 C GLY A 18 -7.137 -4.902 4.583 1.00 0.00 C ATOM 250 O GLY A 18 -6.637 -4.483 5.622 1.00 0.00 O ATOM 0 H GLY A 18 -8.389 -4.064 1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.306 -3.189 4.077 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.236 -4.533 4.708 1.00 0.00 H new ATOM 254 N ASN A 19 -6.587 -5.860 3.860 1.00 0.00 N ATOM 255 CA ASN A 19 -5.346 -6.517 4.259 1.00 0.00 C ATOM 256 C ASN A 19 -4.174 -5.541 4.211 1.00 0.00 C ATOM 257 O ASN A 19 -3.354 -5.477 5.125 1.00 0.00 O ATOM 258 CB ASN A 19 -5.076 -7.683 3.313 1.00 0.00 C ATOM 259 CG ASN A 19 -4.957 -7.217 1.877 1.00 0.00 C ATOM 260 OD1 ASN A 19 -6.094 -7.029 1.230 1.00 0.00 O flip ATOM 261 ND2 ASN A 19 -3.859 -6.993 1.367 1.00 0.00 N flip ATOM 0 H ASN A 19 -6.981 -6.206 2.985 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.451 -6.877 5.282 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.157 -8.188 3.610 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.882 -8.413 3.394 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.006 -7.152 1.903 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.803 -6.648 0.409 1.00 0.00 H new ATOM 268 N CYS A 20 -4.158 -4.766 3.129 1.00 0.00 N ATOM 269 CA CYS A 20 -3.081 -3.874 2.745 1.00 0.00 C ATOM 270 C CYS A 20 -1.726 -4.561 2.636 1.00 0.00 C ATOM 271 O CYS A 20 -1.216 -4.730 1.519 1.00 0.00 O ATOM 272 CB CYS A 20 -3.022 -2.588 3.594 1.00 0.00 C ATOM 273 SG CYS A 20 -2.437 -2.666 5.310 1.00 0.00 S ATOM 0 H CYS A 20 -4.935 -4.746 2.469 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.333 -3.558 1.733 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.385 -1.878 3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.026 -2.164 3.612 1.00 0.00 H new ATOM 278 N ASN A 21 -1.166 -4.965 3.769 1.00 0.00 N ATOM 279 CA ASN A 21 0.191 -5.497 3.829 1.00 0.00 C ATOM 280 C ASN A 21 0.413 -6.613 2.827 1.00 0.00 C ATOM 281 O ASN A 21 1.187 -6.454 1.886 1.00 0.00 O ATOM 282 CB ASN A 21 0.517 -5.998 5.233 1.00 0.00 C ATOM 283 CG ASN A 21 0.624 -4.886 6.241 1.00 0.00 C ATOM 284 OD1 ASN A 21 1.124 -3.747 5.815 1.00 0.00 O flip ATOM 285 ND2 ASN A 21 0.268 -5.055 7.406 1.00 0.00 N flip ATOM 0 H ASN A 21 -1.639 -4.934 4.672 1.00 0.00 H new ATOM 0 HA ASN A 21 0.860 -4.676 3.573 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.255 -6.698 5.552 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.456 -6.550 5.207 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.115 -5.954 7.697 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.356 -4.296 8.081 1.00 0.00 H new ATOM 292 N LYS A 22 -0.284 -7.729 3.006 1.00 0.00 N ATOM 293 CA LYS A 22 -0.043 -8.900 2.175 1.00 0.00 C ATOM 294 C LYS A 22 -0.180 -8.597 0.687 1.00 0.00 C ATOM 295 O LYS A 22 0.465 -9.248 -0.125 1.00 0.00 O ATOM 296 CB LYS A 22 -0.926 -10.089 2.573 1.00 0.00 C ATOM 297 CG LYS A 22 -2.337 -9.737 3.010 1.00 0.00 C ATOM 298 CD LYS A 22 -3.159 -11.000 3.222 1.00 0.00 C ATOM 299 CE LYS A 22 -4.303 -10.791 4.205 1.00 0.00 C ATOM 300 NZ LYS A 22 -3.821 -10.650 5.604 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.012 -7.847 3.711 1.00 0.00 H new ATOM 0 HA LYS A 22 0.994 -9.184 2.357 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.986 -10.774 1.727 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.436 -10.627 3.385 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.305 -9.158 3.933 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.812 -9.109 2.256 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.562 -11.333 2.265 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.510 -11.795 3.588 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.863 -9.899 3.924 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.992 -11.633 4.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.623 -10.748 6.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.118 -11.389 5.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.385 -9.714 5.728 1.00 0.00 H new ATOM 314 N HIS A 23 -0.978 -7.605 0.313 1.00 0.00 N ATOM 315 CA HIS A 23 -1.081 -7.254 -1.095 1.00 0.00 C ATOM 316 C HIS A 23 0.251 -6.713 -1.602 1.00 0.00 C ATOM 317 O HIS A 23 0.944 -7.390 -2.349 1.00 0.00 O ATOM 318 CB HIS A 23 -2.187 -6.230 -1.344 1.00 0.00 C ATOM 319 CG HIS A 23 -2.397 -5.920 -2.799 1.00 0.00 C ATOM 320 ND1 HIS A 23 -3.113 -6.738 -3.646 1.00 0.00 N ATOM 321 CD2 HIS A 23 -1.983 -4.875 -3.553 1.00 0.00 C ATOM 322 CE1 HIS A 23 -3.130 -6.208 -4.855 1.00 0.00 C ATOM 323 NE2 HIS A 23 -2.452 -5.079 -4.822 1.00 0.00 N ATOM 0 H HIS A 23 -1.548 -7.044 0.946 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.336 -8.162 -1.642 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.120 -6.604 -0.922 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.944 -5.308 -0.815 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.392 -4.036 -3.216 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.617 -6.628 -5.723 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -2.301 -4.456 -5.616 1.00 0.00 H new ATOM 332 N CYS A 24 0.655 -5.535 -1.129 1.00 0.00 N ATOM 333 CA CYS A 24 1.905 -4.922 -1.599 1.00 0.00 C ATOM 334 C CYS A 24 3.052 -5.898 -1.482 1.00 0.00 C ATOM 335 O CYS A 24 3.920 -5.948 -2.333 1.00 0.00 O ATOM 336 CB CYS A 24 2.290 -3.710 -0.766 1.00 0.00 C ATOM 337 SG CYS A 24 1.841 -2.060 -1.401 1.00 0.00 S ATOM 0 H CYS A 24 0.147 -4.990 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 24 1.728 -4.631 -2.634 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.837 -3.824 0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.371 -3.731 -0.624 1.00 0.00 H new ATOM 342 N ARG A 25 3.032 -6.682 -0.424 1.00 0.00 N ATOM 343 CA ARG A 25 4.178 -7.483 -0.047 1.00 0.00 C ATOM 344 C ARG A 25 4.267 -8.792 -0.816 1.00 0.00 C ATOM 345 O ARG A 25 5.364 -9.309 -1.021 1.00 0.00 O ATOM 346 CB ARG A 25 4.128 -7.748 1.447 1.00 0.00 C ATOM 347 CG ARG A 25 4.022 -6.472 2.257 1.00 0.00 C ATOM 348 CD ARG A 25 5.306 -5.669 2.194 1.00 0.00 C ATOM 349 NE ARG A 25 6.118 -5.878 3.393 1.00 0.00 N ATOM 350 CZ ARG A 25 7.216 -6.634 3.439 1.00 0.00 C ATOM 351 NH1 ARG A 25 7.647 -7.259 2.353 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 7.876 -6.774 4.582 1.00 0.00 N ATOM 0 H ARG A 25 2.227 -6.782 0.195 1.00 0.00 H new ATOM 0 HA ARG A 25 5.075 -6.918 -0.302 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.276 -8.389 1.671 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.024 -8.292 1.747 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.195 -5.869 1.882 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.794 -6.716 3.295 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.876 -5.957 1.311 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.071 -4.610 2.090 1.00 0.00 H new ATOM 0 HE ARG A 25 5.824 -5.414 4.253 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.138 -7.164 1.474 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.487 -7.835 2.396 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.543 -6.304 5.424 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.716 -7.352 4.619 1.00 0.00 H new ATOM 366 N ASN A 26 3.140 -9.322 -1.263 1.00 0.00 N ATOM 367 CA ASN A 26 3.171 -10.619 -1.944 1.00 0.00 C ATOM 368 C ASN A 26 3.495 -10.463 -3.418 1.00 0.00 C ATOM 369 O ASN A 26 4.343 -11.174 -3.955 1.00 0.00 O ATOM 370 CB ASN A 26 1.860 -11.391 -1.778 1.00 0.00 C ATOM 371 CG ASN A 26 1.840 -12.237 -0.521 1.00 0.00 C ATOM 372 OD1 ASN A 26 2.279 -13.387 -0.519 1.00 0.00 O ATOM 373 ND2 ASN A 26 1.320 -11.682 0.551 1.00 0.00 N ATOM 0 H ASN A 26 2.217 -8.896 -1.175 1.00 0.00 H new ATOM 0 HA ASN A 26 3.964 -11.196 -1.469 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.028 -10.687 -1.751 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.707 -12.032 -2.646 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.270 -12.207 1.424 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.966 -10.726 0.510 1.00 0.00 H new ATOM 380 N ASN A 27 2.826 -9.531 -4.071 1.00 0.00 N ATOM 381 CA ASN A 27 3.017 -9.333 -5.506 1.00 0.00 C ATOM 382 C ASN A 27 4.169 -8.383 -5.796 1.00 0.00 C ATOM 383 O ASN A 27 4.979 -8.638 -6.689 1.00 0.00 O ATOM 384 CB ASN A 27 1.727 -8.827 -6.165 1.00 0.00 C ATOM 385 CG ASN A 27 0.972 -7.882 -5.267 1.00 0.00 C ATOM 386 OD1 ASN A 27 0.087 -8.442 -4.457 1.00 0.00 O flip ATOM 387 ND2 ASN A 27 1.179 -6.670 -5.292 1.00 0.00 N flip ATOM 0 H ASN A 27 2.150 -8.901 -3.640 1.00 0.00 H new ATOM 0 HA ASN A 27 3.271 -10.303 -5.935 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.970 -8.323 -7.100 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.091 -9.675 -6.417 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.872 -6.284 -5.934 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.658 -6.051 -4.671 1.00 0.00 H new ATOM 394 N GLU A 28 4.266 -7.301 -5.036 1.00 0.00 N ATOM 395 CA GLU A 28 5.246 -6.272 -5.342 1.00 0.00 C ATOM 396 C GLU A 28 6.405 -6.274 -4.337 1.00 0.00 C ATOM 397 O GLU A 28 7.498 -5.787 -4.627 1.00 0.00 O ATOM 398 CB GLU A 28 4.553 -4.910 -5.367 1.00 0.00 C ATOM 399 CG GLU A 28 5.139 -3.947 -6.381 1.00 0.00 C ATOM 400 CD GLU A 28 5.037 -4.483 -7.794 1.00 0.00 C ATOM 401 OE1 GLU A 28 3.915 -4.546 -8.334 1.00 0.00 O ATOM 402 OE2 GLU A 28 6.079 -4.845 -8.378 1.00 0.00 O1- ATOM 0 H GLU A 28 3.688 -7.115 -4.216 1.00 0.00 H new ATOM 0 HA GLU A 28 5.675 -6.482 -6.322 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.495 -5.054 -5.585 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.615 -4.462 -4.375 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.619 -2.991 -6.317 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.185 -3.757 -6.139 1.00 0.00 H new ATOM 409 N HIS A 29 6.136 -6.845 -3.159 1.00 0.00 N ATOM 410 CA HIS A 29 7.132 -7.070 -2.117 1.00 0.00 C ATOM 411 C HIS A 29 7.716 -5.748 -1.616 1.00 0.00 C ATOM 412 O HIS A 29 8.906 -5.658 -1.332 1.00 0.00 O ATOM 413 CB HIS A 29 8.238 -8.012 -2.623 1.00 0.00 C ATOM 414 CG HIS A 29 9.107 -8.579 -1.536 1.00 0.00 C ATOM 415 ND1 HIS A 29 8.674 -9.544 -0.650 1.00 0.00 N ATOM 416 CD2 HIS A 29 10.388 -8.309 -1.196 1.00 0.00 C ATOM 417 CE1 HIS A 29 9.654 -9.840 0.185 1.00 0.00 C ATOM 418 NE2 HIS A 29 10.703 -9.107 -0.125 1.00 0.00 N ATOM 0 H HIS A 29 5.203 -7.168 -2.902 1.00 0.00 H new ATOM 0 HA HIS A 29 6.638 -7.550 -1.272 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.777 -8.834 -3.171 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.866 -7.470 -3.330 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.042 -7.597 -1.678 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.603 -10.562 0.987 1.00 0.00 H new ATOM 0 HE2 HIS A 29 11.604 -9.129 0.353 1.00 0.00 H new ATOM 427 N LEU A 30 6.866 -4.727 -1.480 1.00 0.00 N ATOM 428 CA LEU A 30 7.341 -3.408 -1.058 1.00 0.00 C ATOM 429 C LEU A 30 7.736 -3.397 0.419 1.00 0.00 C ATOM 430 O LEU A 30 7.833 -4.447 1.051 1.00 0.00 O ATOM 431 CB LEU A 30 6.313 -2.304 -1.321 1.00 0.00 C ATOM 432 CG LEU A 30 5.728 -2.245 -2.735 1.00 0.00 C ATOM 433 CD1 LEU A 30 5.021 -0.918 -2.958 1.00 0.00 C ATOM 434 CD2 LEU A 30 6.811 -2.448 -3.782 1.00 0.00 C ATOM 0 H LEU A 30 5.862 -4.786 -1.653 1.00 0.00 H new ATOM 0 HA LEU A 30 8.223 -3.201 -1.664 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.491 -2.427 -0.616 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.779 -1.343 -1.103 1.00 0.00 H new ATOM 0 HG LEU A 30 5.003 -3.053 -2.836 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.610 -0.890 -3.967 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.213 -0.810 -2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.732 -0.101 -2.833 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.368 -2.401 -4.777 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.564 -1.666 -3.683 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.278 -3.422 -3.638 1.00 0.00 H new ATOM 446 N LEU A 31 7.968 -2.213 0.965 1.00 0.00 N ATOM 447 CA LEU A 31 8.580 -2.101 2.286 1.00 0.00 C ATOM 448 C LEU A 31 7.562 -2.077 3.423 1.00 0.00 C ATOM 449 O LEU A 31 7.641 -2.894 4.340 1.00 0.00 O ATOM 450 CB LEU A 31 9.456 -0.857 2.306 1.00 0.00 C ATOM 451 CG LEU A 31 10.372 -0.754 1.090 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.349 0.391 1.235 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.109 -2.062 0.864 1.00 0.00 C ATOM 0 H LEU A 31 7.745 -1.322 0.521 1.00 0.00 H new ATOM 0 HA LEU A 31 9.182 -2.993 2.459 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.821 0.028 2.351 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.062 -0.861 3.212 1.00 0.00 H new ATOM 0 HG LEU A 31 9.749 -0.553 0.218 1.00 0.00 H new ATOM 0 HD11 LEU A 31 11.988 0.438 0.353 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.800 1.327 1.336 1.00 0.00 H new ATOM 0 HD13 LEU A 31 11.965 0.234 2.121 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.757 -1.969 -0.007 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.712 -2.296 1.741 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.388 -2.862 0.696 1.00 0.00 H new ATOM 465 N SER A 32 6.584 -1.180 3.360 1.00 0.00 N ATOM 466 CA SER A 32 5.547 -1.170 4.397 1.00 0.00 C ATOM 467 C SER A 32 4.343 -1.939 3.893 1.00 0.00 C ATOM 468 O SER A 32 3.556 -2.487 4.659 1.00 0.00 O ATOM 469 CB SER A 32 5.129 0.255 4.767 1.00 0.00 C ATOM 470 OG SER A 32 4.626 0.314 6.093 1.00 0.00 O ATOM 0 H SER A 32 6.483 -0.473 2.632 1.00 0.00 H new ATOM 0 HA SER A 32 5.952 -1.638 5.294 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.984 0.925 4.669 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.368 0.606 4.070 1.00 0.00 H new ATOM 0 HG SER A 32 4.518 1.251 6.360 1.00 0.00 H new ATOM 476 N GLY A 33 4.238 -1.978 2.579 1.00 0.00 N ATOM 477 CA GLY A 33 3.296 -2.831 1.909 1.00 0.00 C ATOM 478 C GLY A 33 1.840 -2.617 2.247 1.00 0.00 C ATOM 479 O GLY A 33 1.039 -3.490 1.974 1.00 0.00 O ATOM 0 H GLY A 33 4.809 -1.414 1.950 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.420 -2.700 0.834 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.551 -3.866 2.135 1.00 0.00 H new ATOM 483 N ARG A 34 1.460 -1.486 2.797 1.00 0.00 N ATOM 484 CA ARG A 34 0.066 -1.311 3.151 1.00 0.00 C ATOM 485 C ARG A 34 -0.770 -0.813 1.942 1.00 0.00 C ATOM 486 O ARG A 34 -1.048 0.363 1.829 1.00 0.00 O ATOM 487 CB ARG A 34 -0.060 -0.340 4.329 1.00 0.00 C ATOM 488 CG ARG A 34 0.964 -0.513 5.435 1.00 0.00 C ATOM 489 CD ARG A 34 0.818 0.597 6.473 1.00 0.00 C ATOM 490 NE ARG A 34 2.053 0.803 7.226 1.00 0.00 N ATOM 491 CZ ARG A 34 2.154 1.600 8.284 1.00 0.00 C ATOM 492 NH1 ARG A 34 1.092 2.260 8.728 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 3.323 1.741 8.895 1.00 0.00 N ATOM 0 H ARG A 34 2.071 -0.696 3.004 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.331 -2.282 3.447 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.014 0.678 3.947 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.055 -0.447 4.760 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.834 -1.485 5.911 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.969 -0.497 5.014 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.537 1.525 5.975 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.010 0.347 7.161 1.00 0.00 H new ATOM 0 HE ARG A 34 2.889 0.304 6.921 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.193 2.156 8.257 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.174 2.871 9.541 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.142 1.238 8.552 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.403 2.352 9.708 1.00 0.00 H new ATOM 507 N CYS A 35 -1.139 -1.705 1.018 1.00 0.00 N ATOM 508 CA CYS A 35 -1.968 -1.316 -0.149 1.00 0.00 C ATOM 509 C CYS A 35 -3.475 -1.578 0.048 1.00 0.00 C ATOM 510 O CYS A 35 -3.886 -2.727 0.200 1.00 0.00 O ATOM 511 CB CYS A 35 -1.494 -2.057 -1.402 1.00 0.00 C ATOM 512 SG CYS A 35 -1.148 -0.993 -2.849 1.00 0.00 S ATOM 0 H CYS A 35 -0.885 -2.693 1.045 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.840 -0.239 -0.262 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.590 -2.614 -1.156 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.252 -2.788 -1.681 1.00 0.00 H new ATOM 517 N ARG A 36 -4.305 -0.519 0.021 1.00 0.00 N ATOM 518 CA ARG A 36 -5.773 -0.675 -0.015 1.00 0.00 C ATOM 519 C ARG A 36 -6.427 0.460 -0.807 1.00 0.00 C ATOM 520 O ARG A 36 -5.755 1.380 -1.257 1.00 0.00 O ATOM 521 CB ARG A 36 -6.394 -0.710 1.380 1.00 0.00 C ATOM 522 CG ARG A 36 -5.588 -1.480 2.379 1.00 0.00 C ATOM 523 CD ARG A 36 -6.314 -1.689 3.698 1.00 0.00 C ATOM 524 NE ARG A 36 -6.199 -0.560 4.620 1.00 0.00 N ATOM 525 CZ ARG A 36 -6.289 -0.681 5.954 1.00 0.00 C ATOM 526 NH1 ARG A 36 -6.475 -1.872 6.511 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -6.182 0.387 6.732 1.00 0.00 N ATOM 0 H ARG A 36 -3.987 0.450 0.023 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.959 -1.632 -0.503 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.519 0.312 1.738 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.390 -1.149 1.314 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.328 -2.451 1.957 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.652 -0.953 2.566 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.369 -1.875 3.496 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.920 -2.583 4.182 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.042 0.369 4.229 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.550 -2.703 5.925 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.542 -1.956 7.525 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.031 1.307 6.318 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.251 0.289 7.745 1.00 0.00 H new ATOM 541 N ASP A 37 -7.744 0.360 -0.974 1.00 0.00 N ATOM 542 CA ASP A 37 -8.539 1.331 -1.729 1.00 0.00 C ATOM 543 C ASP A 37 -9.660 1.896 -0.860 1.00 0.00 C ATOM 544 O ASP A 37 -9.634 3.064 -0.487 1.00 0.00 O ATOM 545 CB ASP A 37 -9.119 0.666 -2.989 1.00 0.00 C ATOM 546 CG ASP A 37 -10.291 1.419 -3.598 1.00 0.00 C ATOM 547 OD1 ASP A 37 -10.062 2.368 -4.366 1.00 0.00 O ATOM 548 OD2 ASP A 37 -11.450 1.034 -3.332 1.00 0.00 O1- ATOM 0 H ASP A 37 -8.297 -0.404 -0.586 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.893 2.155 -2.031 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.330 0.575 -3.736 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.440 -0.345 -2.739 1.00 0.00 H new ATOM 553 N ASP A 38 -10.641 1.060 -0.529 1.00 0.00 N ATOM 554 CA ASP A 38 -11.734 1.476 0.350 1.00 0.00 C ATOM 555 C ASP A 38 -11.183 1.864 1.711 1.00 0.00 C ATOM 556 O ASP A 38 -11.535 2.899 2.278 1.00 0.00 O ATOM 557 CB ASP A 38 -12.756 0.351 0.509 1.00 0.00 C ATOM 558 CG ASP A 38 -13.923 0.751 1.391 1.00 0.00 C ATOM 559 OD1 ASP A 38 -13.970 0.311 2.554 1.00 0.00 O ATOM 560 OD2 ASP A 38 -14.805 1.502 0.920 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.703 0.095 -0.854 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.230 2.336 -0.099 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -13.129 0.061 -0.473 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.266 -0.524 0.935 1.00 0.00 H new ATOM 565 N PHE A 39 -10.314 1.013 2.219 1.00 0.00 N ATOM 566 CA PHE A 39 -9.591 1.280 3.445 1.00 0.00 C ATOM 567 C PHE A 39 -8.257 1.915 3.077 1.00 0.00 C ATOM 568 O PHE A 39 -7.842 1.837 1.923 1.00 0.00 O ATOM 569 CB PHE A 39 -9.364 -0.019 4.215 1.00 0.00 C ATOM 570 CG PHE A 39 -10.563 -0.923 4.244 1.00 0.00 C ATOM 571 CD1 PHE A 39 -10.628 -2.046 3.426 1.00 0.00 C ATOM 572 CD2 PHE A 39 -11.630 -0.647 5.082 1.00 0.00 C ATOM 573 CE1 PHE A 39 -11.736 -2.870 3.453 1.00 0.00 C ATOM 574 CE2 PHE A 39 -12.739 -1.470 5.110 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.792 -2.582 4.295 1.00 0.00 C ATOM 0 H PHE A 39 -10.089 0.115 1.792 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.164 1.954 4.082 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.527 -0.555 3.767 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -9.077 0.222 5.239 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -9.806 -2.275 2.765 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.595 0.222 5.722 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -11.777 -3.740 2.815 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -13.564 -1.243 5.769 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.658 -3.226 4.316 1.00 0.00 H new ATOM 585 N ARG A 40 -7.576 2.530 4.027 1.00 0.00 N ATOM 586 CA ARG A 40 -6.350 3.243 3.701 1.00 0.00 C ATOM 587 C ARG A 40 -5.189 2.713 4.532 1.00 0.00 C ATOM 588 O ARG A 40 -5.247 2.699 5.758 1.00 0.00 O ATOM 589 CB ARG A 40 -6.532 4.741 3.956 1.00 0.00 C ATOM 590 CG ARG A 40 -7.805 5.315 3.355 1.00 0.00 C ATOM 591 CD ARG A 40 -7.881 6.820 3.536 1.00 0.00 C ATOM 592 NE ARG A 40 -7.663 7.219 4.926 1.00 0.00 N ATOM 593 CZ ARG A 40 -8.268 8.248 5.515 1.00 0.00 C ATOM 594 NH1 ARG A 40 -9.173 8.961 4.858 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -7.978 8.553 6.770 1.00 0.00 N ATOM 0 H ARG A 40 -7.842 2.552 5.012 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.126 3.084 2.646 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.536 4.919 5.031 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.675 5.276 3.548 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.847 5.073 2.293 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -8.671 4.848 3.823 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.136 7.299 2.901 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.857 7.175 3.206 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.004 6.673 5.481 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.409 8.722 3.895 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.633 9.748 5.316 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.292 8.000 7.284 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.440 9.341 7.223 1.00 0.00 H new ATOM 609 N CYS A 41 -4.153 2.253 3.847 1.00 0.00 N ATOM 610 CA CYS A 41 -2.947 1.739 4.490 1.00 0.00 C ATOM 611 C CYS A 41 -1.679 2.375 3.829 1.00 0.00 C ATOM 612 O CYS A 41 -1.706 2.673 2.641 1.00 0.00 O ATOM 613 CB CYS A 41 -3.005 0.211 4.371 1.00 0.00 C ATOM 614 SG CYS A 41 -2.707 -0.734 5.924 1.00 0.00 S ATOM 0 H CYS A 41 -4.122 2.224 2.828 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.887 2.006 5.545 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.985 -0.066 3.983 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.269 -0.104 3.631 1.00 0.00 H new ATOM 619 N TRP A 42 -0.598 2.628 4.593 1.00 0.00 N ATOM 620 CA TRP A 42 0.660 3.230 4.040 1.00 0.00 C ATOM 621 C TRP A 42 1.616 2.202 3.368 1.00 0.00 C ATOM 622 O TRP A 42 2.314 1.464 4.050 1.00 0.00 O ATOM 623 CB TRP A 42 1.465 3.924 5.160 1.00 0.00 C ATOM 624 CG TRP A 42 0.838 5.154 5.752 1.00 0.00 C ATOM 625 CD1 TRP A 42 0.057 5.224 6.870 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.968 6.499 5.271 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.318 6.526 7.102 1.00 0.00 N ATOM 628 CE2 TRP A 42 0.225 7.327 6.131 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.631 7.080 4.191 1.00 0.00 C ATOM 630 CZ2 TRP A 42 0.131 8.706 5.938 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.537 8.440 4.000 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.792 9.242 4.867 1.00 0.00 C ATOM 0 H TRP A 42 -0.558 2.430 5.593 1.00 0.00 H new ATOM 0 HA TRP A 42 0.319 3.933 3.280 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.632 3.204 5.961 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.444 4.193 4.764 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.225 4.380 7.482 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.906 6.845 7.872 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.211 6.471 3.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.443 9.327 6.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 2.049 8.895 3.165 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.737 10.306 4.689 1.00 0.00 H new ATOM 643 N CYS A 43 1.709 2.161 2.045 1.00 0.00 N ATOM 644 CA CYS A 43 2.704 1.276 1.422 1.00 0.00 C ATOM 645 C CYS A 43 3.966 2.070 1.075 1.00 0.00 C ATOM 646 O CYS A 43 3.930 3.013 0.282 1.00 0.00 O ATOM 647 CB CYS A 43 2.141 0.546 0.184 1.00 0.00 C ATOM 648 SG CYS A 43 3.161 -0.824 -0.443 1.00 0.00 S ATOM 0 H CYS A 43 1.136 2.703 1.398 1.00 0.00 H new ATOM 0 HA CYS A 43 2.963 0.502 2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.153 0.158 0.430 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.008 1.274 -0.617 1.00 0.00 H new ATOM 653 N THR A 44 5.070 1.704 1.720 1.00 0.00 N ATOM 654 CA THR A 44 6.357 2.359 1.510 1.00 0.00 C ATOM 655 C THR A 44 7.181 1.597 0.483 1.00 0.00 C ATOM 656 O THR A 44 7.146 0.361 0.458 1.00 0.00 O ATOM 657 CB THR A 44 7.152 2.452 2.831 1.00 0.00 C ATOM 658 OG1 THR A 44 6.279 2.820 3.899 1.00 0.00 O ATOM 659 CG2 THR A 44 8.270 3.462 2.720 1.00 0.00 C ATOM 0 H THR A 44 5.098 0.946 2.402 1.00 0.00 H new ATOM 0 HA THR A 44 6.160 3.366 1.143 1.00 0.00 H new ATOM 0 HB THR A 44 7.588 1.474 3.035 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.771 2.798 4.746 1.00 0.00 H new ATOM 0 HG21 THR A 44 8.814 3.508 3.664 1.00 0.00 H new ATOM 0 HG22 THR A 44 8.951 3.165 1.923 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.853 4.443 2.494 1.00 0.00 H new ATOM 667 N ASN A 45 7.913 2.333 -0.351 1.00 0.00 N ATOM 668 CA ASN A 45 8.724 1.744 -1.404 1.00 0.00 C ATOM 669 C ASN A 45 10.005 2.559 -1.577 1.00 0.00 C ATOM 670 O ASN A 45 10.228 3.537 -0.864 1.00 0.00 O ATOM 671 CB ASN A 45 7.933 1.732 -2.718 1.00 0.00 C ATOM 672 CG ASN A 45 8.555 0.839 -3.773 1.00 0.00 C ATOM 673 OD1 ASN A 45 9.009 -0.334 -3.366 1.00 0.00 O flip ATOM 674 ND2 ASN A 45 8.600 1.186 -4.952 1.00 0.00 N flip ATOM 0 H ASN A 45 7.958 3.351 -0.313 1.00 0.00 H new ATOM 0 HA ASN A 45 8.983 0.720 -1.134 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.915 1.397 -2.520 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.865 2.749 -3.104 1.00 0.00 H new ATOM 0 HD21 ASN A 45 8.240 2.099 -5.229 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.998 0.561 -5.653 1.00 0.00 H new ATOM 681 N ARG A 46 10.848 2.151 -2.513 1.00 0.00 N ATOM 682 CA ARG A 46 12.048 2.904 -2.838 1.00 0.00 C ATOM 683 C ARG A 46 11.782 3.781 -4.048 1.00 0.00 C ATOM 684 O ARG A 46 11.310 3.299 -5.078 1.00 0.00 O ATOM 685 CB ARG A 46 13.210 1.963 -3.138 1.00 0.00 C ATOM 686 CG ARG A 46 13.508 0.990 -2.019 1.00 0.00 C ATOM 687 CD ARG A 46 13.579 -0.430 -2.543 1.00 0.00 C ATOM 688 NE ARG A 46 13.909 -1.385 -1.492 1.00 0.00 N ATOM 689 CZ ARG A 46 13.906 -2.703 -1.664 1.00 0.00 C ATOM 690 NH1 ARG A 46 13.652 -3.219 -2.859 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 14.183 -3.504 -0.645 1.00 0.00 N ATOM 0 H ARG A 46 10.722 1.300 -3.062 1.00 0.00 H new ATOM 0 HA ARG A 46 12.314 3.524 -1.982 1.00 0.00 H new ATOM 0 HB2 ARG A 46 12.987 1.402 -4.046 1.00 0.00 H new ATOM 0 HB3 ARG A 46 14.103 2.555 -3.340 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.453 1.254 -1.544 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.735 1.061 -1.254 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.622 -0.700 -2.990 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.328 -0.488 -3.333 1.00 0.00 H new ATOM 0 HE ARG A 46 14.156 -1.021 -0.572 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.458 -2.604 -3.649 1.00 0.00 H new ATOM 0 HH12 ARG A 46 13.650 -4.231 -2.988 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.398 -3.109 0.270 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.181 -4.516 -0.776 1.00 0.00 H new ATOM 705 N CYS A 47 12.067 5.059 -3.921 1.00 0.00 N ATOM 706 CA CYS A 47 11.858 5.995 -5.007 1.00 0.00 C ATOM 707 C CYS A 47 13.143 6.750 -5.311 1.00 0.00 C ATOM 708 O CYS A 47 13.457 7.714 -4.586 1.00 0.00 O ATOM 709 CB CYS A 47 10.728 6.963 -4.658 1.00 0.00 C ATOM 710 SG CYS A 47 9.082 6.187 -4.574 1.00 0.00 S ATOM 711 OXT CYS A 47 13.842 6.364 -6.274 1.00 0.00 O ATOM 0 H CYS A 47 12.446 5.477 -3.071 1.00 0.00 H new ATOM 0 HA CYS A 47 11.571 5.440 -5.900 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.947 7.429 -3.697 1.00 0.00 H new ATOM 0 HB3 CYS A 47 10.704 7.760 -5.401 1.00 0.00 H new TER 716 CYS A 47