USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 325 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 32 SER OG : rot 180:sc= 0.811 USER MOD Set 1.2: A 44 THR OG1 : rot 145:sc= 0.934 USER MOD Set 2.1: A 5 ASN : amide:sc= 0.503 K(o=2,f=-5.9!) USER MOD Set 2.2: A 45 LYS NZ :NH3+ -166:sc= 1.52 (180deg=0.204) USER MOD Single : A 2 THR OG1 : rot -23:sc= 0.387 USER MOD Single : A 9 THR OG1 : rot 145:sc= 1.25 USER MOD Single : A 10 TYR OH : rot -152:sc= 0.875 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS :FLIP no HD1:sc= -1.55 F(o=-2.1!,f=-1.5) USER MOD Single : A 25 LYS NZ :NH3+ -179:sc= 1.27 (180deg=1.26) USER MOD Single : A 26 ASN : amide:sc= -0.0941 X(o=-0.094,f=-0.44) USER MOD Single : A 27 LYS NZ :NH3+ -114:sc= -0.0707 (180deg=-0.354) USER MOD Single : A 29 HIS : no HE2:sc= 0.00268 X(o=0.0027,f=-0.18) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 10.232 10.315 0.605 1.00 0.00 N ATOM 26 CA THR A 2 9.318 9.250 0.842 1.00 0.00 C ATOM 27 C THR A 2 7.928 9.815 0.747 1.00 0.00 C ATOM 28 O THR A 2 7.658 10.894 1.284 1.00 0.00 O ATOM 29 CB THR A 2 9.564 8.561 2.194 1.00 0.00 C ATOM 30 OG1 THR A 2 9.941 9.536 3.182 1.00 0.00 O ATOM 31 CG2 THR A 2 10.641 7.503 2.069 1.00 0.00 C ATOM 0 HA THR A 2 9.459 8.471 0.093 1.00 0.00 H new ATOM 0 HB THR A 2 8.640 8.075 2.507 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.313 10.326 2.737 1.00 0.00 H new ATOM 0 HG21 THR A 2 10.799 7.028 3.037 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.330 6.752 1.343 1.00 0.00 H new ATOM 0 HG23 THR A 2 11.570 7.967 1.737 1.00 0.00 H new ATOM 39 N CYS A 3 7.085 9.158 0.037 1.00 0.00 N ATOM 40 CA CYS A 3 5.767 9.662 -0.193 1.00 0.00 C ATOM 41 C CYS A 3 4.773 8.534 -0.239 1.00 0.00 C ATOM 42 O CYS A 3 5.091 7.420 -0.671 1.00 0.00 O ATOM 43 CB CYS A 3 5.740 10.492 -1.496 1.00 0.00 C ATOM 44 SG CYS A 3 6.386 9.618 -2.966 1.00 0.00 S ATOM 0 H CYS A 3 7.281 8.259 -0.403 1.00 0.00 H new ATOM 0 HA CYS A 3 5.485 10.316 0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.713 10.800 -1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.322 11.401 -1.345 1.00 0.00 H new ATOM 49 N GLU A 4 3.601 8.786 0.246 1.00 0.00 N ATOM 50 CA GLU A 4 2.570 7.816 0.219 1.00 0.00 C ATOM 51 C GLU A 4 1.826 8.003 -1.090 1.00 0.00 C ATOM 52 O GLU A 4 1.165 9.025 -1.314 1.00 0.00 O ATOM 53 CB GLU A 4 1.662 8.001 1.409 1.00 0.00 C ATOM 54 CG GLU A 4 0.820 6.802 1.717 1.00 0.00 C ATOM 55 CD GLU A 4 -0.115 7.068 2.845 1.00 0.00 C ATOM 56 OE1 GLU A 4 0.335 7.104 4.004 1.00 0.00 O ATOM 57 OE2 GLU A 4 -1.295 7.291 2.608 1.00 0.00 O ATOM 0 H GLU A 4 3.337 9.674 0.672 1.00 0.00 H new ATOM 0 HA GLU A 4 2.966 6.802 0.279 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.268 8.243 2.283 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.009 8.855 1.227 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.252 6.518 0.831 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.463 5.959 1.967 1.00 0.00 H new ATOM 64 N ASN A 5 1.979 7.064 -1.954 1.00 0.00 N ATOM 65 CA ASN A 5 1.472 7.153 -3.294 1.00 0.00 C ATOM 66 C ASN A 5 0.769 5.865 -3.670 1.00 0.00 C ATOM 67 O ASN A 5 1.112 4.805 -3.159 1.00 0.00 O ATOM 68 CB ASN A 5 2.646 7.476 -4.241 1.00 0.00 C ATOM 69 CG ASN A 5 2.296 7.439 -5.710 1.00 0.00 C ATOM 70 OD1 ASN A 5 2.423 6.396 -6.356 1.00 0.00 O ATOM 71 ND2 ASN A 5 1.877 8.551 -6.247 1.00 0.00 N ATOM 0 H ASN A 5 2.468 6.192 -1.754 1.00 0.00 H new ATOM 0 HA ASN A 5 0.734 7.951 -3.375 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.031 8.466 -3.997 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.452 6.766 -4.055 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.640 8.581 -7.239 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.787 9.391 -5.675 1.00 0.00 H new ATOM 78 N LEU A 6 -0.217 5.977 -4.534 1.00 0.00 N ATOM 79 CA LEU A 6 -1.054 4.862 -4.979 1.00 0.00 C ATOM 80 C LEU A 6 -0.300 3.603 -5.368 1.00 0.00 C ATOM 81 O LEU A 6 0.737 3.650 -6.051 1.00 0.00 O ATOM 82 CB LEU A 6 -1.969 5.303 -6.109 1.00 0.00 C ATOM 83 CG LEU A 6 -3.107 6.212 -5.689 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.845 6.728 -6.876 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.059 5.449 -4.829 1.00 0.00 C ATOM 0 H LEU A 6 -0.473 6.866 -4.963 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.640 4.582 -4.104 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.371 5.817 -6.862 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.388 4.417 -6.585 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.686 7.055 -5.141 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.656 7.377 -6.546 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.163 7.293 -7.511 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.257 5.891 -7.440 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.878 6.101 -4.526 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.457 4.603 -5.389 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.538 5.085 -3.943 1.00 0.00 H new ATOM 97 N ALA A 7 -0.826 2.491 -4.905 1.00 0.00 N ATOM 98 CA ALA A 7 -0.298 1.178 -5.190 1.00 0.00 C ATOM 99 C ALA A 7 -0.423 0.886 -6.676 1.00 0.00 C ATOM 100 O ALA A 7 -1.509 1.012 -7.260 1.00 0.00 O ATOM 101 CB ALA A 7 -1.032 0.141 -4.368 1.00 0.00 C ATOM 0 H ALA A 7 -1.652 2.476 -4.306 1.00 0.00 H new ATOM 0 HA ALA A 7 0.758 1.142 -4.922 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.630 -0.848 -4.587 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.903 0.359 -3.308 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.093 0.164 -4.616 1.00 0.00 H new ATOM 107 N ASP A 8 0.672 0.500 -7.275 1.00 0.00 N ATOM 108 CA ASP A 8 0.742 0.317 -8.708 1.00 0.00 C ATOM 109 C ASP A 8 0.264 -1.048 -9.117 1.00 0.00 C ATOM 110 O ASP A 8 -0.572 -1.171 -10.017 1.00 0.00 O ATOM 111 CB ASP A 8 2.171 0.546 -9.248 1.00 0.00 C ATOM 112 CG ASP A 8 2.687 1.957 -9.048 1.00 0.00 C ATOM 113 OD1 ASP A 8 2.265 2.877 -9.786 1.00 0.00 O ATOM 114 OD2 ASP A 8 3.543 2.180 -8.165 1.00 0.00 O ATOM 0 H ASP A 8 1.545 0.302 -6.786 1.00 0.00 H new ATOM 0 HA ASP A 8 0.081 1.066 -9.144 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.850 -0.151 -8.757 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.188 0.311 -10.312 1.00 0.00 H new ATOM 119 N THR A 9 0.785 -2.075 -8.479 1.00 0.00 N ATOM 120 CA THR A 9 0.438 -3.422 -8.824 1.00 0.00 C ATOM 121 C THR A 9 -0.894 -3.845 -8.184 1.00 0.00 C ATOM 122 O THR A 9 -1.650 -4.635 -8.760 1.00 0.00 O ATOM 123 CB THR A 9 1.567 -4.345 -8.396 1.00 0.00 C ATOM 124 OG1 THR A 9 2.806 -3.789 -8.864 1.00 0.00 O ATOM 125 CG2 THR A 9 1.400 -5.709 -8.989 1.00 0.00 C ATOM 0 H THR A 9 1.455 -1.993 -7.714 1.00 0.00 H new ATOM 0 HA THR A 9 0.302 -3.488 -9.903 1.00 0.00 H new ATOM 0 HB THR A 9 1.558 -4.435 -7.310 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.514 -3.975 -8.213 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.221 -6.349 -8.667 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.454 -6.137 -8.656 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.403 -5.636 -10.077 1.00 0.00 H new ATOM 133 N TYR A 10 -1.186 -3.307 -7.018 1.00 0.00 N ATOM 134 CA TYR A 10 -2.438 -3.592 -6.344 1.00 0.00 C ATOM 135 C TYR A 10 -3.496 -2.705 -6.983 1.00 0.00 C ATOM 136 O TYR A 10 -3.624 -1.533 -6.643 1.00 0.00 O ATOM 137 CB TYR A 10 -2.315 -3.306 -4.832 1.00 0.00 C ATOM 138 CG TYR A 10 -3.466 -3.803 -3.964 1.00 0.00 C ATOM 139 CD1 TYR A 10 -3.406 -5.043 -3.346 1.00 0.00 C ATOM 140 CD2 TYR A 10 -4.590 -3.031 -3.746 1.00 0.00 C ATOM 141 CE1 TYR A 10 -4.433 -5.499 -2.541 1.00 0.00 C ATOM 142 CE2 TYR A 10 -5.621 -3.478 -2.945 1.00 0.00 C ATOM 143 CZ TYR A 10 -5.541 -4.709 -2.347 1.00 0.00 C ATOM 144 OH TYR A 10 -6.572 -5.148 -1.545 1.00 0.00 O ATOM 0 H TYR A 10 -0.571 -2.667 -6.515 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.708 -4.643 -6.447 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.391 -3.758 -4.470 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.219 -2.229 -4.692 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.537 -5.667 -3.497 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.664 -2.059 -4.211 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.365 -6.468 -2.068 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.491 -2.858 -2.789 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.413 -4.741 -1.841 1.00 0.00 H new ATOM 154 N LYS A 11 -4.196 -3.241 -7.951 1.00 0.00 N ATOM 155 CA LYS A 11 -5.155 -2.470 -8.736 1.00 0.00 C ATOM 156 C LYS A 11 -6.576 -2.611 -8.221 1.00 0.00 C ATOM 157 O LYS A 11 -7.548 -2.263 -8.906 1.00 0.00 O ATOM 158 CB LYS A 11 -5.075 -2.895 -10.192 1.00 0.00 C ATOM 159 CG LYS A 11 -3.693 -2.722 -10.804 1.00 0.00 C ATOM 160 CD LYS A 11 -3.647 -3.191 -12.246 1.00 0.00 C ATOM 161 CE LYS A 11 -4.649 -2.439 -13.097 1.00 0.00 C ATOM 162 NZ LYS A 11 -4.558 -2.794 -14.526 1.00 0.00 N ATOM 0 H LYS A 11 -4.125 -4.221 -8.225 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.890 -1.417 -8.641 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.370 -3.941 -10.273 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.794 -2.315 -10.771 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.404 -1.672 -10.755 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.964 -3.281 -10.217 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.644 -3.046 -12.647 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.857 -4.260 -12.291 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.656 -2.650 -12.737 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.487 -1.367 -12.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.264 -2.252 -15.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.606 -2.569 -14.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.739 -3.811 -14.643 1.00 0.00 H new ATOM 176 N GLY A 12 -6.698 -3.075 -7.034 1.00 0.00 N ATOM 177 CA GLY A 12 -7.994 -3.271 -6.467 1.00 0.00 C ATOM 178 C GLY A 12 -8.219 -2.424 -5.247 1.00 0.00 C ATOM 179 O GLY A 12 -7.304 -1.696 -4.815 1.00 0.00 O ATOM 0 H GLY A 12 -5.918 -3.329 -6.428 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.753 -3.037 -7.213 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.118 -4.322 -6.204 1.00 0.00 H new ATOM 183 N PRO A 13 -9.440 -2.431 -4.705 1.00 0.00 N ATOM 184 CA PRO A 13 -9.739 -1.780 -3.447 1.00 0.00 C ATOM 185 C PRO A 13 -9.204 -2.594 -2.277 1.00 0.00 C ATOM 186 O PRO A 13 -8.961 -3.818 -2.388 1.00 0.00 O ATOM 187 CB PRO A 13 -11.270 -1.744 -3.392 1.00 0.00 C ATOM 188 CG PRO A 13 -11.707 -2.861 -4.269 1.00 0.00 C ATOM 189 CD PRO A 13 -10.641 -3.022 -5.318 1.00 0.00 C ATOM 0 HA PRO A 13 -9.285 -0.791 -3.381 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.633 -1.876 -2.373 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.656 -0.788 -3.746 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.829 -3.780 -3.695 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.671 -2.641 -4.727 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.485 -4.071 -5.569 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.910 -2.509 -6.242 1.00 0.00 H new ATOM 197 N CYS A 14 -9.012 -1.933 -1.196 1.00 0.00 N ATOM 198 CA CYS A 14 -8.534 -2.531 0.008 1.00 0.00 C ATOM 199 C CYS A 14 -9.691 -2.766 0.954 1.00 0.00 C ATOM 200 O CYS A 14 -10.532 -1.874 1.152 1.00 0.00 O ATOM 201 CB CYS A 14 -7.520 -1.600 0.664 1.00 0.00 C ATOM 202 SG CYS A 14 -6.954 -2.141 2.301 1.00 0.00 S ATOM 0 H CYS A 14 -9.186 -0.931 -1.115 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.060 -3.485 -0.223 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.655 -1.504 0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.962 -0.608 0.756 1.00 0.00 H new ATOM 207 N PHE A 15 -9.765 -3.948 1.514 1.00 0.00 N ATOM 208 CA PHE A 15 -10.777 -4.247 2.492 1.00 0.00 C ATOM 209 C PHE A 15 -10.135 -4.160 3.869 1.00 0.00 C ATOM 210 O PHE A 15 -10.465 -3.288 4.664 1.00 0.00 O ATOM 211 CB PHE A 15 -11.389 -5.634 2.240 1.00 0.00 C ATOM 212 CG PHE A 15 -11.956 -5.786 0.852 1.00 0.00 C ATOM 213 CD1 PHE A 15 -11.252 -6.458 -0.138 1.00 0.00 C ATOM 214 CD2 PHE A 15 -13.182 -5.240 0.534 1.00 0.00 C ATOM 215 CE1 PHE A 15 -11.767 -6.579 -1.411 1.00 0.00 C ATOM 216 CE2 PHE A 15 -13.701 -5.359 -0.733 1.00 0.00 C ATOM 217 CZ PHE A 15 -12.995 -6.029 -1.710 1.00 0.00 C ATOM 0 H PHE A 15 -9.132 -4.721 1.307 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.595 -3.530 2.423 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.626 -6.396 2.400 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.178 -5.815 2.970 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -10.290 -6.891 0.092 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -13.742 -4.712 1.291 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -11.209 -7.104 -2.173 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -14.664 -4.927 -0.964 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.403 -6.122 -2.706 1.00 0.00 H new ATOM 227 N THR A 16 -9.158 -5.003 4.096 1.00 0.00 N ATOM 228 CA THR A 16 -8.406 -5.005 5.331 1.00 0.00 C ATOM 229 C THR A 16 -7.101 -4.247 5.087 1.00 0.00 C ATOM 230 O THR A 16 -6.344 -4.622 4.183 1.00 0.00 O ATOM 231 CB THR A 16 -8.074 -6.458 5.741 1.00 0.00 C ATOM 232 OG1 THR A 16 -9.289 -7.222 5.849 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.323 -6.513 7.064 1.00 0.00 C ATOM 0 H THR A 16 -8.859 -5.712 3.427 1.00 0.00 H new ATOM 0 HA THR A 16 -8.987 -4.536 6.125 1.00 0.00 H new ATOM 0 HB THR A 16 -7.431 -6.882 4.969 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.075 -8.143 6.107 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.108 -7.551 7.318 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.388 -5.960 6.975 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.935 -6.067 7.848 1.00 0.00 H new ATOM 241 N THR A 17 -6.834 -3.210 5.878 1.00 0.00 N ATOM 242 CA THR A 17 -5.631 -2.383 5.706 1.00 0.00 C ATOM 243 C THR A 17 -4.350 -3.230 5.717 1.00 0.00 C ATOM 244 O THR A 17 -3.470 -3.066 4.857 1.00 0.00 O ATOM 245 CB THR A 17 -5.550 -1.267 6.780 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.724 -0.439 6.694 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.305 -0.397 6.582 1.00 0.00 C ATOM 0 H THR A 17 -7.435 -2.918 6.649 1.00 0.00 H new ATOM 0 HA THR A 17 -5.712 -1.910 4.727 1.00 0.00 H new ATOM 0 HB THR A 17 -5.489 -1.739 7.761 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.677 0.267 7.373 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.276 0.376 7.350 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.412 -1.017 6.657 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.340 0.070 5.598 1.00 0.00 H new ATOM 255 N GLY A 18 -4.300 -4.189 6.629 1.00 0.00 N ATOM 256 CA GLY A 18 -3.154 -5.056 6.760 1.00 0.00 C ATOM 257 C GLY A 18 -2.922 -5.914 5.531 1.00 0.00 C ATOM 258 O GLY A 18 -1.805 -6.337 5.276 1.00 0.00 O ATOM 0 H GLY A 18 -5.051 -4.382 7.292 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.267 -4.452 6.948 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.290 -5.702 7.628 1.00 0.00 H new ATOM 262 N SER A 19 -3.965 -6.122 4.748 1.00 0.00 N ATOM 263 CA SER A 19 -3.889 -6.949 3.566 1.00 0.00 C ATOM 264 C SER A 19 -3.219 -6.180 2.430 1.00 0.00 C ATOM 265 O SER A 19 -2.388 -6.733 1.688 1.00 0.00 O ATOM 266 CB SER A 19 -5.295 -7.423 3.158 1.00 0.00 C ATOM 267 OG SER A 19 -5.265 -8.266 2.016 1.00 0.00 O ATOM 0 H SER A 19 -4.887 -5.720 4.917 1.00 0.00 H new ATOM 0 HA SER A 19 -3.285 -7.829 3.785 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.752 -7.958 3.991 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.923 -6.557 2.952 1.00 0.00 H new ATOM 0 HG SER A 19 -6.177 -8.546 1.792 1.00 0.00 H new ATOM 273 N CYS A 20 -3.548 -4.908 2.303 1.00 0.00 N ATOM 274 CA CYS A 20 -2.947 -4.102 1.267 1.00 0.00 C ATOM 275 C CYS A 20 -1.542 -3.726 1.687 1.00 0.00 C ATOM 276 O CYS A 20 -0.621 -3.671 0.861 1.00 0.00 O ATOM 277 CB CYS A 20 -3.771 -2.860 0.957 1.00 0.00 C ATOM 278 SG CYS A 20 -3.127 -1.911 -0.445 1.00 0.00 S ATOM 0 H CYS A 20 -4.219 -4.420 2.897 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.913 -4.689 0.349 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.798 -3.156 0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.799 -2.220 1.839 1.00 0.00 H new ATOM 283 N ASP A 21 -1.367 -3.510 2.996 1.00 0.00 N ATOM 284 CA ASP A 21 -0.054 -3.240 3.559 1.00 0.00 C ATOM 285 C ASP A 21 0.860 -4.399 3.255 1.00 0.00 C ATOM 286 O ASP A 21 1.942 -4.207 2.750 1.00 0.00 O ATOM 287 CB ASP A 21 -0.126 -3.019 5.067 1.00 0.00 C ATOM 288 CG ASP A 21 1.225 -2.704 5.682 1.00 0.00 C ATOM 289 OD1 ASP A 21 1.631 -1.522 5.687 1.00 0.00 O ATOM 290 OD2 ASP A 21 1.869 -3.615 6.220 1.00 0.00 O ATOM 0 H ASP A 21 -2.124 -3.519 3.680 1.00 0.00 H new ATOM 0 HA ASP A 21 0.334 -2.326 3.108 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.815 -2.201 5.277 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.536 -3.911 5.541 1.00 0.00 H new ATOM 295 N ASP A 22 0.348 -5.608 3.473 1.00 0.00 N ATOM 296 CA ASP A 22 1.081 -6.857 3.214 1.00 0.00 C ATOM 297 C ASP A 22 1.488 -6.938 1.745 1.00 0.00 C ATOM 298 O ASP A 22 2.614 -7.296 1.429 1.00 0.00 O ATOM 299 CB ASP A 22 0.193 -8.055 3.584 1.00 0.00 C ATOM 300 CG ASP A 22 0.870 -9.393 3.428 1.00 0.00 C ATOM 301 OD1 ASP A 22 0.707 -10.041 2.372 1.00 0.00 O ATOM 302 OD2 ASP A 22 1.547 -9.850 4.376 1.00 0.00 O ATOM 0 H ASP A 22 -0.593 -5.756 3.837 1.00 0.00 H new ATOM 0 HA ASP A 22 1.985 -6.875 3.823 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.136 -7.944 4.617 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.701 -8.037 2.961 1.00 0.00 H new ATOM 307 N HIS A 23 0.592 -6.537 0.853 1.00 0.00 N ATOM 308 CA HIS A 23 0.887 -6.538 -0.573 1.00 0.00 C ATOM 309 C HIS A 23 1.971 -5.497 -0.891 1.00 0.00 C ATOM 310 O HIS A 23 2.949 -5.801 -1.571 1.00 0.00 O ATOM 311 CB HIS A 23 -0.390 -6.273 -1.395 1.00 0.00 C ATOM 312 CG HIS A 23 -0.208 -6.339 -2.894 1.00 0.00 C ATOM 313 ND1 HIS A 23 0.257 -5.404 -3.760 1.00 0.00 N flip ATOM 314 CD2 HIS A 23 -0.575 -7.420 -3.670 1.00 0.00 C flip ATOM 315 CE1 HIS A 23 0.174 -5.897 -5.061 1.00 0.00 C flip ATOM 316 NE2 HIS A 23 -0.335 -7.110 -4.954 1.00 0.00 N flip ATOM 0 H HIS A 23 -0.343 -6.207 1.091 1.00 0.00 H new ATOM 0 HA HIS A 23 1.264 -7.523 -0.850 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.149 -6.999 -1.104 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.775 -5.287 -1.134 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.984 -8.352 -3.308 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.466 -5.391 -5.969 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -0.521 -7.730 -5.742 1.00 0.00 H new ATOM 324 N CYS A 24 1.813 -4.292 -0.384 1.00 0.00 N ATOM 325 CA CYS A 24 2.796 -3.252 -0.620 1.00 0.00 C ATOM 326 C CYS A 24 4.147 -3.547 0.056 1.00 0.00 C ATOM 327 O CYS A 24 5.181 -3.115 -0.420 1.00 0.00 O ATOM 328 CB CYS A 24 2.250 -1.842 -0.310 1.00 0.00 C ATOM 329 SG CYS A 24 0.959 -1.303 -1.502 1.00 0.00 S ATOM 0 H CYS A 24 1.019 -4.008 0.191 1.00 0.00 H new ATOM 0 HA CYS A 24 3.001 -3.258 -1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.835 -1.831 0.698 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.073 -1.127 -0.324 1.00 0.00 H new ATOM 334 N LYS A 25 4.126 -4.302 1.140 1.00 0.00 N ATOM 335 CA LYS A 25 5.349 -4.756 1.802 1.00 0.00 C ATOM 336 C LYS A 25 6.029 -5.840 0.965 1.00 0.00 C ATOM 337 O LYS A 25 7.193 -5.732 0.620 1.00 0.00 O ATOM 338 CB LYS A 25 5.023 -5.378 3.167 1.00 0.00 C ATOM 339 CG LYS A 25 4.539 -4.451 4.257 1.00 0.00 C ATOM 340 CD LYS A 25 5.655 -3.655 4.888 1.00 0.00 C ATOM 341 CE LYS A 25 5.138 -2.962 6.130 1.00 0.00 C ATOM 342 NZ LYS A 25 6.193 -2.260 6.880 1.00 0.00 N ATOM 0 H LYS A 25 3.267 -4.620 1.589 1.00 0.00 H new ATOM 0 HA LYS A 25 6.000 -3.890 1.921 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.263 -6.144 3.015 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.918 -5.884 3.529 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.800 -3.766 3.843 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.036 -5.035 5.027 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.486 -4.313 5.144 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.037 -2.919 4.180 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.366 -2.247 5.845 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.667 -3.699 6.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.782 -1.820 7.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.928 -2.939 7.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.616 -1.524 6.278 1.00 0.00 H new ATOM 356 N ASN A 26 5.265 -6.862 0.625 1.00 0.00 N ATOM 357 CA ASN A 26 5.800 -8.064 -0.021 1.00 0.00 C ATOM 358 C ASN A 26 5.993 -7.925 -1.514 1.00 0.00 C ATOM 359 O ASN A 26 7.059 -8.221 -2.023 1.00 0.00 O ATOM 360 CB ASN A 26 4.909 -9.275 0.259 1.00 0.00 C ATOM 361 CG ASN A 26 4.805 -9.614 1.728 1.00 0.00 C ATOM 362 OD1 ASN A 26 5.738 -9.421 2.503 1.00 0.00 O ATOM 363 ND2 ASN A 26 3.669 -10.082 2.131 1.00 0.00 N ATOM 0 H ASN A 26 4.258 -6.890 0.785 1.00 0.00 H new ATOM 0 HA ASN A 26 6.788 -8.209 0.417 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.911 -9.081 -0.134 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.301 -10.138 -0.279 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.529 -10.302 3.117 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.913 -10.231 1.463 1.00 0.00 H new ATOM 370 N LYS A 27 4.972 -7.495 -2.216 1.00 0.00 N ATOM 371 CA LYS A 27 5.039 -7.434 -3.663 1.00 0.00 C ATOM 372 C LYS A 27 5.662 -6.134 -4.123 1.00 0.00 C ATOM 373 O LYS A 27 6.554 -6.129 -4.966 1.00 0.00 O ATOM 374 CB LYS A 27 3.643 -7.612 -4.305 1.00 0.00 C ATOM 375 CG LYS A 27 3.647 -7.635 -5.837 1.00 0.00 C ATOM 376 CD LYS A 27 4.512 -8.773 -6.381 1.00 0.00 C ATOM 377 CE LYS A 27 4.613 -8.737 -7.898 1.00 0.00 C ATOM 378 NZ LYS A 27 3.313 -8.964 -8.574 1.00 0.00 N ATOM 0 H LYS A 27 4.088 -7.183 -1.815 1.00 0.00 H new ATOM 0 HA LYS A 27 5.671 -8.260 -3.991 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.206 -8.542 -3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.996 -6.802 -3.968 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.626 -7.747 -6.202 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.018 -6.682 -6.215 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.511 -8.707 -5.950 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.092 -9.729 -6.068 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.012 -7.771 -8.207 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.324 -9.495 -8.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.346 -9.862 -9.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.555 -9.005 -7.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.125 -8.184 -9.236 1.00 0.00 H new ATOM 392 N GLU A 28 5.198 -5.037 -3.576 1.00 0.00 N ATOM 393 CA GLU A 28 5.688 -3.732 -3.994 1.00 0.00 C ATOM 394 C GLU A 28 7.026 -3.405 -3.342 1.00 0.00 C ATOM 395 O GLU A 28 7.767 -2.558 -3.838 1.00 0.00 O ATOM 396 CB GLU A 28 4.658 -2.641 -3.705 1.00 0.00 C ATOM 397 CG GLU A 28 3.316 -2.834 -4.401 1.00 0.00 C ATOM 398 CD GLU A 28 3.429 -2.731 -5.901 1.00 0.00 C ATOM 399 OE1 GLU A 28 3.933 -3.673 -6.535 1.00 0.00 O ATOM 400 OE2 GLU A 28 2.996 -1.696 -6.485 1.00 0.00 O ATOM 0 H GLU A 28 4.487 -5.014 -2.845 1.00 0.00 H new ATOM 0 HA GLU A 28 5.846 -3.770 -5.072 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.491 -2.594 -2.629 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.073 -1.679 -4.006 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.909 -3.810 -4.136 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.611 -2.085 -4.040 1.00 0.00 H new ATOM 407 N HIS A 29 7.324 -4.089 -2.226 1.00 0.00 N ATOM 408 CA HIS A 29 8.585 -3.918 -1.471 1.00 0.00 C ATOM 409 C HIS A 29 8.724 -2.484 -0.958 1.00 0.00 C ATOM 410 O HIS A 29 9.831 -1.961 -0.785 1.00 0.00 O ATOM 411 CB HIS A 29 9.807 -4.329 -2.325 1.00 0.00 C ATOM 412 CG HIS A 29 9.839 -5.787 -2.698 1.00 0.00 C ATOM 413 ND1 HIS A 29 9.327 -6.298 -3.876 1.00 0.00 N ATOM 414 CD2 HIS A 29 10.350 -6.846 -2.027 1.00 0.00 C ATOM 415 CE1 HIS A 29 9.536 -7.614 -3.885 1.00 0.00 C ATOM 416 NE2 HIS A 29 10.158 -8.004 -2.780 1.00 0.00 N ATOM 0 H HIS A 29 6.697 -4.781 -1.816 1.00 0.00 H new ATOM 0 HA HIS A 29 8.551 -4.580 -0.606 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.815 -3.732 -3.237 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.717 -4.086 -1.777 1.00 0.00 H new ATOM 0 HD1 HIS A 29 8.868 -5.760 -4.612 1.00 0.00 H new ATOM 0 HD2 HIS A 29 10.831 -6.801 -1.061 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.239 -8.275 -4.685 1.00 0.00 H new ATOM 424 N LEU A 30 7.601 -1.884 -0.662 1.00 0.00 N ATOM 425 CA LEU A 30 7.538 -0.521 -0.198 1.00 0.00 C ATOM 426 C LEU A 30 7.612 -0.487 1.314 1.00 0.00 C ATOM 427 O LEU A 30 7.625 -1.544 1.958 1.00 0.00 O ATOM 428 CB LEU A 30 6.246 0.130 -0.675 1.00 0.00 C ATOM 429 CG LEU A 30 6.023 0.133 -2.181 1.00 0.00 C ATOM 430 CD1 LEU A 30 4.719 0.816 -2.530 1.00 0.00 C ATOM 431 CD2 LEU A 30 7.193 0.769 -2.919 1.00 0.00 C ATOM 0 H LEU A 30 6.689 -2.335 -0.737 1.00 0.00 H new ATOM 0 HA LEU A 30 8.383 0.034 -0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.407 -0.382 -0.203 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.229 1.161 -0.322 1.00 0.00 H new ATOM 0 HG LEU A 30 5.960 -0.905 -2.509 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.581 0.806 -3.611 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.893 0.288 -2.054 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.742 1.847 -2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.999 0.753 -3.991 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.315 1.800 -2.587 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.104 0.209 -2.707 1.00 0.00 H new ATOM 443 N ARG A 31 7.626 0.709 1.883 1.00 0.00 N ATOM 444 CA ARG A 31 7.740 0.868 3.322 1.00 0.00 C ATOM 445 C ARG A 31 6.505 0.312 4.030 1.00 0.00 C ATOM 446 O ARG A 31 6.625 -0.365 5.043 1.00 0.00 O ATOM 447 CB ARG A 31 7.977 2.339 3.722 1.00 0.00 C ATOM 448 CG ARG A 31 8.118 2.524 5.222 1.00 0.00 C ATOM 449 CD ARG A 31 8.282 3.971 5.647 1.00 0.00 C ATOM 450 NE ARG A 31 8.403 4.057 7.109 1.00 0.00 N ATOM 451 CZ ARG A 31 8.000 5.077 7.877 1.00 0.00 C ATOM 452 NH1 ARG A 31 7.550 6.196 7.333 1.00 0.00 N ATOM 453 NH2 ARG A 31 8.075 4.975 9.195 1.00 0.00 N ATOM 0 H ARG A 31 7.559 1.586 1.366 1.00 0.00 H new ATOM 0 HA ARG A 31 8.612 0.297 3.641 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.878 2.704 3.229 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.147 2.947 3.362 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.239 2.108 5.714 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.979 1.953 5.570 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.167 4.399 5.175 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.427 4.556 5.310 1.00 0.00 H new ATOM 0 HE ARG A 31 8.835 3.264 7.584 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.507 6.288 6.318 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.246 6.966 7.929 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.438 4.122 9.621 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.769 5.749 9.785 1.00 0.00 H new ATOM 467 N SER A 32 5.334 0.584 3.472 1.00 0.00 N ATOM 468 CA SER A 32 4.064 0.138 4.032 1.00 0.00 C ATOM 469 C SER A 32 2.925 0.455 3.068 1.00 0.00 C ATOM 470 O SER A 32 3.164 1.063 2.020 1.00 0.00 O ATOM 471 CB SER A 32 3.836 0.786 5.421 1.00 0.00 C ATOM 472 OG SER A 32 4.265 2.160 5.449 1.00 0.00 O ATOM 0 H SER A 32 5.237 1.124 2.612 1.00 0.00 H new ATOM 0 HA SER A 32 4.090 -0.943 4.171 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.778 0.731 5.678 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.378 0.221 6.179 1.00 0.00 H new ATOM 0 HG SER A 32 4.104 2.535 6.340 1.00 0.00 H new ATOM 478 N GLY A 33 1.722 0.039 3.399 1.00 0.00 N ATOM 479 CA GLY A 33 0.574 0.316 2.561 1.00 0.00 C ATOM 480 C GLY A 33 -0.602 0.775 3.381 1.00 0.00 C ATOM 481 O GLY A 33 -0.937 0.149 4.384 1.00 0.00 O ATOM 0 H GLY A 33 1.512 -0.493 4.244 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.831 1.082 1.829 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.304 -0.580 2.003 1.00 0.00 H new ATOM 485 N ARG A 34 -1.219 1.866 2.999 1.00 0.00 N ATOM 486 CA ARG A 34 -2.333 2.383 3.755 1.00 0.00 C ATOM 487 C ARG A 34 -3.590 2.460 2.926 1.00 0.00 C ATOM 488 O ARG A 34 -3.582 2.883 1.761 1.00 0.00 O ATOM 489 CB ARG A 34 -2.011 3.735 4.371 1.00 0.00 C ATOM 490 CG ARG A 34 -0.919 3.689 5.423 1.00 0.00 C ATOM 491 CD ARG A 34 -0.671 5.058 6.004 1.00 0.00 C ATOM 492 NE ARG A 34 -1.859 5.613 6.660 1.00 0.00 N ATOM 493 CZ ARG A 34 -2.301 6.869 6.530 1.00 0.00 C ATOM 494 NH1 ARG A 34 -1.779 7.678 5.606 1.00 0.00 N ATOM 495 NH2 ARG A 34 -3.303 7.293 7.294 1.00 0.00 N ATOM 0 H ARG A 34 -0.970 2.411 2.173 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.515 1.678 4.566 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.710 4.421 3.579 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.917 4.143 4.820 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.203 2.999 6.217 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.001 3.305 4.981 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.145 5.001 6.725 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.349 5.733 5.211 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.393 4.990 7.266 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.038 7.340 4.992 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.122 8.634 5.513 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.729 6.662 7.973 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.646 8.249 7.201 1.00 0.00 H new ATOM 509 N CYS A 35 -4.662 2.060 3.523 1.00 0.00 N ATOM 510 CA CYS A 35 -5.932 2.060 2.878 1.00 0.00 C ATOM 511 C CYS A 35 -6.710 3.274 3.331 1.00 0.00 C ATOM 512 O CYS A 35 -7.167 3.357 4.477 1.00 0.00 O ATOM 513 CB CYS A 35 -6.661 0.762 3.205 1.00 0.00 C ATOM 514 SG CYS A 35 -5.640 -0.709 2.857 1.00 0.00 S ATOM 0 H CYS A 35 -4.681 1.720 4.484 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.818 2.114 1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.947 0.763 4.257 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.582 0.708 2.624 1.00 0.00 H new ATOM 519 N ARG A 36 -6.802 4.237 2.458 1.00 0.00 N ATOM 520 CA ARG A 36 -7.483 5.480 2.743 1.00 0.00 C ATOM 521 C ARG A 36 -9.000 5.265 2.757 1.00 0.00 C ATOM 522 O ARG A 36 -9.484 4.169 2.434 1.00 0.00 O ATOM 523 CB ARG A 36 -7.109 6.507 1.681 1.00 0.00 C ATOM 524 CG ARG A 36 -5.632 6.906 1.652 1.00 0.00 C ATOM 525 CD ARG A 36 -5.227 7.725 2.862 1.00 0.00 C ATOM 526 NE ARG A 36 -3.852 8.223 2.742 1.00 0.00 N ATOM 527 CZ ARG A 36 -3.490 9.514 2.727 1.00 0.00 C ATOM 528 NH1 ARG A 36 -4.397 10.480 2.839 1.00 0.00 N ATOM 529 NH2 ARG A 36 -2.214 9.813 2.598 1.00 0.00 N ATOM 0 H ARG A 36 -6.405 4.187 1.520 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.179 5.842 3.725 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.381 6.110 0.703 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.708 7.404 1.839 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.017 6.007 1.604 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.432 7.478 0.746 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.910 8.566 2.978 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.317 7.115 3.761 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.109 7.529 2.663 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.384 10.244 2.938 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.105 11.457 2.826 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.522 9.069 2.512 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.918 10.789 2.584 1.00 0.00 H new ATOM 543 N ASP A 37 -9.743 6.314 3.094 1.00 0.00 N ATOM 544 CA ASP A 37 -11.227 6.278 3.149 1.00 0.00 C ATOM 545 C ASP A 37 -11.802 6.001 1.767 1.00 0.00 C ATOM 546 O ASP A 37 -12.901 5.474 1.615 1.00 0.00 O ATOM 547 CB ASP A 37 -11.764 7.611 3.690 1.00 0.00 C ATOM 548 CG ASP A 37 -13.275 7.682 3.728 1.00 0.00 C ATOM 549 OD1 ASP A 37 -13.878 8.288 2.822 1.00 0.00 O ATOM 550 OD2 ASP A 37 -13.889 7.141 4.666 1.00 0.00 O ATOM 0 H ASP A 37 -9.347 7.221 3.340 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.534 5.475 3.819 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -11.375 7.769 4.696 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -11.385 8.424 3.071 1.00 0.00 H new ATOM 555 N ASP A 38 -10.998 6.322 0.773 1.00 0.00 N ATOM 556 CA ASP A 38 -11.297 6.124 -0.643 1.00 0.00 C ATOM 557 C ASP A 38 -11.372 4.640 -0.988 1.00 0.00 C ATOM 558 O ASP A 38 -11.817 4.277 -2.077 1.00 0.00 O ATOM 559 CB ASP A 38 -10.159 6.714 -1.489 1.00 0.00 C ATOM 560 CG ASP A 38 -9.878 8.170 -1.229 1.00 0.00 C ATOM 561 OD1 ASP A 38 -9.087 8.475 -0.314 1.00 0.00 O ATOM 562 OD2 ASP A 38 -10.423 9.029 -1.944 1.00 0.00 O ATOM 0 H ASP A 38 -10.083 6.744 0.929 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.252 6.607 -0.848 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.250 6.142 -1.302 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -10.404 6.587 -2.544 1.00 0.00 H new ATOM 567 N PHE A 39 -10.850 3.798 -0.071 1.00 0.00 N ATOM 568 CA PHE A 39 -10.718 2.322 -0.212 1.00 0.00 C ATOM 569 C PHE A 39 -9.605 1.963 -1.169 1.00 0.00 C ATOM 570 O PHE A 39 -9.302 0.793 -1.386 1.00 0.00 O ATOM 571 CB PHE A 39 -12.020 1.614 -0.622 1.00 0.00 C ATOM 572 CG PHE A 39 -13.140 1.769 0.352 1.00 0.00 C ATOM 573 CD1 PHE A 39 -13.066 1.194 1.604 1.00 0.00 C ATOM 574 CD2 PHE A 39 -14.273 2.474 0.008 1.00 0.00 C ATOM 575 CE1 PHE A 39 -14.102 1.323 2.499 1.00 0.00 C ATOM 576 CE2 PHE A 39 -15.312 2.608 0.897 1.00 0.00 C ATOM 577 CZ PHE A 39 -15.226 2.030 2.144 1.00 0.00 C ATOM 0 H PHE A 39 -10.494 4.135 0.824 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.472 1.958 0.786 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.340 2.001 -1.590 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -11.815 0.552 -0.755 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -12.185 0.636 1.884 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -14.345 2.926 -0.970 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -14.033 0.870 3.477 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -16.194 3.165 0.618 1.00 0.00 H new ATOM 0 HZ PHE A 39 -16.042 2.132 2.844 1.00 0.00 H new ATOM 587 N ARG A 40 -8.981 2.969 -1.693 1.00 0.00 N ATOM 588 CA ARG A 40 -7.906 2.814 -2.613 1.00 0.00 C ATOM 589 C ARG A 40 -6.594 2.854 -1.817 1.00 0.00 C ATOM 590 O ARG A 40 -6.517 3.522 -0.767 1.00 0.00 O ATOM 591 CB ARG A 40 -7.988 3.931 -3.669 1.00 0.00 C ATOM 592 CG ARG A 40 -6.976 3.847 -4.778 1.00 0.00 C ATOM 593 CD ARG A 40 -7.127 2.596 -5.619 1.00 0.00 C ATOM 594 NE ARG A 40 -6.095 2.540 -6.647 1.00 0.00 N ATOM 595 CZ ARG A 40 -5.261 1.526 -6.852 1.00 0.00 C ATOM 596 NH1 ARG A 40 -5.459 0.353 -6.238 1.00 0.00 N ATOM 597 NH2 ARG A 40 -4.265 1.668 -7.723 1.00 0.00 N ATOM 0 H ARG A 40 -9.211 3.941 -1.487 1.00 0.00 H new ATOM 0 HA ARG A 40 -7.957 1.863 -3.142 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -8.985 3.919 -4.109 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.872 4.891 -3.167 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.073 4.724 -5.419 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.973 3.873 -4.351 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.062 1.714 -4.982 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.113 2.581 -6.084 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.005 3.349 -7.262 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.253 0.234 -5.609 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -4.816 -0.422 -6.399 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.148 2.548 -8.225 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -3.619 0.897 -7.889 1.00 0.00 H new ATOM 611 N CYS A 41 -5.599 2.143 -2.279 1.00 0.00 N ATOM 612 CA CYS A 41 -4.355 2.004 -1.551 1.00 0.00 C ATOM 613 C CYS A 41 -3.328 3.044 -1.887 1.00 0.00 C ATOM 614 O CYS A 41 -2.879 3.159 -3.030 1.00 0.00 O ATOM 615 CB CYS A 41 -3.749 0.640 -1.770 1.00 0.00 C ATOM 616 SG CYS A 41 -4.652 -0.718 -1.017 1.00 0.00 S ATOM 0 H CYS A 41 -5.623 1.643 -3.168 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.628 2.142 -0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.676 0.459 -2.842 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.732 0.643 -1.378 1.00 0.00 H new ATOM 621 N TRP A 42 -2.949 3.764 -0.885 1.00 0.00 N ATOM 622 CA TRP A 42 -1.876 4.700 -0.943 1.00 0.00 C ATOM 623 C TRP A 42 -0.743 4.087 -0.143 1.00 0.00 C ATOM 624 O TRP A 42 -0.833 3.951 1.074 1.00 0.00 O ATOM 625 CB TRP A 42 -2.294 6.060 -0.359 1.00 0.00 C ATOM 626 CG TRP A 42 -2.778 7.079 -1.357 1.00 0.00 C ATOM 627 CD1 TRP A 42 -2.020 8.048 -1.939 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.111 7.260 -1.873 1.00 0.00 C ATOM 629 NE1 TRP A 42 -2.787 8.812 -2.780 1.00 0.00 N ATOM 630 CE2 TRP A 42 -4.067 8.351 -2.762 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.328 6.611 -1.682 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.193 8.807 -3.445 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.443 7.066 -2.360 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.367 8.152 -3.230 1.00 0.00 C ATOM 0 H TRP A 42 -3.395 3.715 0.031 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.574 4.892 -1.973 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.084 5.893 0.374 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.444 6.480 0.179 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.964 8.194 -1.763 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.451 9.601 -3.332 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.400 5.765 -1.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.136 9.648 -4.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.391 6.571 -2.213 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.258 8.481 -3.744 1.00 0.00 H new ATOM 645 N CYS A 43 0.278 3.659 -0.809 1.00 0.00 N ATOM 646 CA CYS A 43 1.350 2.978 -0.149 1.00 0.00 C ATOM 647 C CYS A 43 2.575 3.859 -0.025 1.00 0.00 C ATOM 648 O CYS A 43 2.860 4.689 -0.891 1.00 0.00 O ATOM 649 CB CYS A 43 1.652 1.639 -0.837 1.00 0.00 C ATOM 650 SG CYS A 43 0.238 0.474 -0.797 1.00 0.00 S ATOM 0 H CYS A 43 0.396 3.768 -1.816 1.00 0.00 H new ATOM 0 HA CYS A 43 1.034 2.750 0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.932 1.825 -1.874 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.511 1.175 -0.353 1.00 0.00 H new ATOM 655 N THR A 44 3.283 3.668 1.036 1.00 0.00 N ATOM 656 CA THR A 44 4.415 4.459 1.379 1.00 0.00 C ATOM 657 C THR A 44 5.617 4.001 0.552 1.00 0.00 C ATOM 658 O THR A 44 6.151 2.911 0.775 1.00 0.00 O ATOM 659 CB THR A 44 4.713 4.223 2.856 1.00 0.00 C ATOM 660 OG1 THR A 44 3.468 4.116 3.587 1.00 0.00 O ATOM 661 CG2 THR A 44 5.529 5.361 3.412 1.00 0.00 C ATOM 0 H THR A 44 3.082 2.931 1.712 1.00 0.00 H new ATOM 0 HA THR A 44 4.221 5.514 1.184 1.00 0.00 H new ATOM 0 HB THR A 44 5.281 3.299 2.960 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.569 3.464 4.311 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.735 5.180 4.467 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.470 5.435 2.866 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.974 6.293 3.305 1.00 0.00 H new ATOM 669 N LYS A 45 6.021 4.807 -0.391 1.00 0.00 N ATOM 670 CA LYS A 45 7.090 4.441 -1.280 1.00 0.00 C ATOM 671 C LYS A 45 8.154 5.511 -1.316 1.00 0.00 C ATOM 672 O LYS A 45 8.007 6.578 -0.701 1.00 0.00 O ATOM 673 CB LYS A 45 6.545 4.189 -2.690 1.00 0.00 C ATOM 674 CG LYS A 45 5.893 5.395 -3.351 1.00 0.00 C ATOM 675 CD LYS A 45 5.311 5.042 -4.714 1.00 0.00 C ATOM 676 CE LYS A 45 4.165 4.045 -4.598 1.00 0.00 C ATOM 677 NZ LYS A 45 3.540 3.779 -5.898 1.00 0.00 N ATOM 0 H LYS A 45 5.622 5.730 -0.565 1.00 0.00 H new ATOM 0 HA LYS A 45 7.543 3.523 -0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.362 3.844 -3.323 1.00 0.00 H new ATOM 0 HB3 LYS A 45 5.815 3.381 -2.642 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.103 5.781 -2.707 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.629 6.191 -3.464 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.956 5.949 -5.204 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.094 4.624 -5.347 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.537 3.111 -4.176 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.416 4.431 -3.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.632 3.293 -5.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.377 4.678 -6.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.168 3.177 -6.468 1.00 0.00 H new ATOM 691 N ASN A 46 9.206 5.225 -2.018 1.00 0.00 N ATOM 692 CA ASN A 46 10.275 6.152 -2.198 1.00 0.00 C ATOM 693 C ASN A 46 10.101 6.848 -3.517 1.00 0.00 C ATOM 694 O ASN A 46 9.710 6.230 -4.513 1.00 0.00 O ATOM 695 CB ASN A 46 11.639 5.450 -2.150 1.00 0.00 C ATOM 696 CG ASN A 46 12.004 4.936 -0.770 1.00 0.00 C ATOM 697 OD1 ASN A 46 11.661 3.814 -0.390 1.00 0.00 O ATOM 698 ND2 ASN A 46 12.731 5.725 -0.027 1.00 0.00 N ATOM 0 H ASN A 46 9.346 4.330 -2.487 1.00 0.00 H new ATOM 0 HA ASN A 46 10.249 6.878 -1.385 1.00 0.00 H new ATOM 0 HB2 ASN A 46 11.635 4.615 -2.851 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.409 6.145 -2.486 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.033 5.419 0.898 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.998 6.647 -0.371 1.00 0.00 H new ATOM 705 N CYS A 47 10.325 8.107 -3.510 1.00 0.00 N ATOM 706 CA CYS A 47 10.239 8.925 -4.663 1.00 0.00 C ATOM 707 C CYS A 47 11.386 9.920 -4.634 1.00 0.00 C ATOM 708 O CYS A 47 11.269 10.984 -4.009 1.00 0.00 O ATOM 709 CB CYS A 47 8.852 9.597 -4.743 1.00 0.00 C ATOM 710 SG CYS A 47 8.263 10.369 -3.190 1.00 0.00 S ATOM 711 OXT CYS A 47 12.465 9.592 -5.165 1.00 0.00 O ATOM 0 H CYS A 47 10.584 8.619 -2.667 1.00 0.00 H new ATOM 0 HA CYS A 47 10.335 8.329 -5.571 1.00 0.00 H new ATOM 0 HB2 CYS A 47 8.881 10.361 -5.520 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.123 8.850 -5.057 1.00 0.00 H new