USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 289 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TYR N :NH3+ -126:sc= 0.661 (180deg=0.0437) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 164:sc= -0.0227 (180deg=-0.237) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0606 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.0369 X(o=0.037,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.336 X(o=-0.34,f=-0.39) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 5.535 -6.741 -13.754 1.00 0.00 N ATOM 2 CA TYR A 1 6.987 -6.955 -13.942 1.00 0.00 C ATOM 3 C TYR A 1 7.664 -7.255 -12.635 1.00 0.00 C ATOM 4 O TYR A 1 7.109 -6.938 -11.586 1.00 0.00 O ATOM 5 CB TYR A 1 7.629 -5.761 -14.676 1.00 0.00 C ATOM 6 CG TYR A 1 7.138 -4.402 -14.210 1.00 0.00 C ATOM 7 CD1 TYR A 1 7.569 -3.879 -12.976 1.00 0.00 C ATOM 8 CD2 TYR A 1 6.223 -3.672 -14.995 1.00 0.00 C ATOM 9 CE1 TYR A 1 7.105 -2.629 -12.533 1.00 0.00 C ATOM 10 CE2 TYR A 1 5.742 -2.427 -14.544 1.00 0.00 C ATOM 11 CZ TYR A 1 6.183 -1.901 -13.309 1.00 0.00 C ATOM 12 OH TYR A 1 5.702 -0.715 -12.849 1.00 0.00 O ATOM 0 H1 TYR A 1 5.006 -7.374 -14.387 1.00 0.00 H new ATOM 0 H2 TYR A 1 5.279 -6.945 -12.767 1.00 0.00 H new ATOM 0 H3 TYR A 1 5.298 -5.753 -13.976 1.00 0.00 H new ATOM 0 HA TYR A 1 7.126 -7.831 -14.576 1.00 0.00 H new ATOM 0 HB2 TYR A 1 8.710 -5.808 -14.545 1.00 0.00 H new ATOM 0 HB3 TYR A 1 7.433 -5.858 -15.744 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.260 -4.442 -12.366 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.890 -4.067 -15.943 1.00 0.00 H new ATOM 0 HE1 TYR A 1 7.456 -2.226 -11.595 1.00 0.00 H new ATOM 0 HE2 TYR A 1 5.035 -1.873 -15.144 1.00 0.00 H new ATOM 0 HH TYR A 1 5.077 -0.339 -13.504 1.00 0.00 H new ATOM 24 N PRO A 2 8.837 -7.914 -12.701 1.00 0.00 N ATOM 25 CA PRO A 2 9.527 -8.357 -11.518 1.00 0.00 C ATOM 26 C PRO A 2 10.196 -7.176 -10.805 1.00 0.00 C ATOM 27 O PRO A 2 10.692 -7.293 -9.686 1.00 0.00 O ATOM 28 CB PRO A 2 10.579 -9.376 -11.976 1.00 0.00 C ATOM 29 CG PRO A 2 10.901 -8.925 -13.397 1.00 0.00 C ATOM 30 CD PRO A 2 9.571 -8.357 -13.873 1.00 0.00 C ATOM 0 HA PRO A 2 8.831 -8.805 -10.809 1.00 0.00 H new ATOM 0 HB2 PRO A 2 11.462 -9.358 -11.337 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.190 -10.394 -11.954 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.692 -8.175 -13.415 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.234 -9.755 -14.020 1.00 0.00 H new ATOM 0 HD2 PRO A 2 9.733 -7.526 -14.560 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.004 -9.113 -14.416 1.00 0.00 H new ATOM 38 N ALA A 3 10.227 -6.028 -11.485 1.00 0.00 N ATOM 39 CA ALA A 3 10.809 -4.812 -10.993 1.00 0.00 C ATOM 40 C ALA A 3 9.923 -4.210 -9.879 1.00 0.00 C ATOM 41 O ALA A 3 9.065 -3.372 -10.149 1.00 0.00 O ATOM 42 CB ALA A 3 11.080 -3.856 -12.169 1.00 0.00 C ATOM 0 H ALA A 3 9.831 -5.933 -12.420 1.00 0.00 H new ATOM 0 HA ALA A 3 11.775 -5.008 -10.529 1.00 0.00 H new ATOM 0 HB1 ALA A 3 11.522 -2.933 -11.793 1.00 0.00 H new ATOM 0 HB2 ALA A 3 11.768 -4.328 -12.871 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.143 -3.629 -12.677 1.00 0.00 H new ATOM 48 N LYS A 4 10.065 -4.681 -8.633 1.00 0.00 N ATOM 49 CA LYS A 4 9.279 -4.159 -7.504 1.00 0.00 C ATOM 50 C LYS A 4 9.523 -2.645 -7.294 1.00 0.00 C ATOM 51 O LYS A 4 10.606 -2.160 -7.615 1.00 0.00 O ATOM 52 CB LYS A 4 9.568 -4.979 -6.234 1.00 0.00 C ATOM 53 CG LYS A 4 10.883 -4.587 -5.544 1.00 0.00 C ATOM 54 CD LYS A 4 11.118 -5.423 -4.280 1.00 0.00 C ATOM 55 CE LYS A 4 11.590 -6.848 -4.598 1.00 0.00 C ATOM 56 NZ LYS A 4 12.932 -6.863 -5.232 1.00 0.00 N ATOM 0 H LYS A 4 10.717 -5.423 -8.380 1.00 0.00 H new ATOM 0 HA LYS A 4 8.220 -4.268 -7.737 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.745 -4.850 -5.531 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.603 -6.037 -6.493 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.715 -4.726 -6.235 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.859 -3.529 -5.284 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.861 -4.929 -3.654 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.195 -5.470 -3.702 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.617 -7.434 -3.679 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.871 -7.328 -5.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 13.328 -7.823 -5.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.849 -6.572 -6.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 13.561 -6.204 -4.730 1.00 0.00 H new ATOM 70 N PRO A 5 8.567 -1.907 -6.703 1.00 0.00 N ATOM 71 CA PRO A 5 8.670 -0.475 -6.470 1.00 0.00 C ATOM 72 C PRO A 5 9.686 -0.241 -5.374 1.00 0.00 C ATOM 73 O PRO A 5 9.607 -0.858 -4.306 1.00 0.00 O ATOM 74 CB PRO A 5 7.280 -0.005 -6.027 1.00 0.00 C ATOM 75 CG PRO A 5 6.669 -1.259 -5.416 1.00 0.00 C ATOM 76 CD PRO A 5 7.286 -2.376 -6.244 1.00 0.00 C ATOM 0 HA PRO A 5 8.989 0.070 -7.359 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.341 0.807 -5.303 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.691 0.361 -6.868 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.917 -1.355 -4.359 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.581 -1.255 -5.489 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.399 -3.281 -5.646 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.644 -2.629 -7.088 1.00 0.00 H new ATOM 84 N GLU A 6 10.648 0.641 -5.627 1.00 0.00 N ATOM 85 CA GLU A 6 11.603 0.952 -4.586 1.00 0.00 C ATOM 86 C GLU A 6 10.948 1.712 -3.413 1.00 0.00 C ATOM 87 O GLU A 6 9.878 2.306 -3.555 1.00 0.00 O ATOM 88 CB GLU A 6 12.781 1.764 -5.158 1.00 0.00 C ATOM 89 CG GLU A 6 13.754 0.944 -6.020 1.00 0.00 C ATOM 90 CD GLU A 6 13.184 0.481 -7.371 1.00 0.00 C ATOM 91 OE1 GLU A 6 12.274 1.169 -7.895 1.00 0.00 O ATOM 92 OE2 GLU A 6 13.672 -0.570 -7.848 1.00 0.00 O ATOM 0 H GLU A 6 10.780 1.133 -6.511 1.00 0.00 H new ATOM 0 HA GLU A 6 11.979 0.006 -4.197 1.00 0.00 H new ATOM 0 HB2 GLU A 6 12.385 2.584 -5.757 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.334 2.211 -4.332 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.647 1.542 -6.204 1.00 0.00 H new ATOM 0 HG3 GLU A 6 14.068 0.067 -5.454 1.00 0.00 H new ATOM 99 N ALA A 7 11.602 1.710 -2.244 1.00 0.00 N ATOM 100 CA ALA A 7 11.132 2.417 -1.049 1.00 0.00 C ATOM 101 C ALA A 7 10.905 3.900 -1.269 1.00 0.00 C ATOM 102 O ALA A 7 11.666 4.527 -2.013 1.00 0.00 O ATOM 103 CB ALA A 7 12.120 2.168 0.101 1.00 0.00 C ATOM 0 H ALA A 7 12.481 1.212 -2.102 1.00 0.00 H new ATOM 0 HA ALA A 7 10.151 2.015 -0.794 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.778 2.691 0.994 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.178 1.099 0.306 1.00 0.00 H new ATOM 0 HB3 ALA A 7 13.106 2.538 -0.180 1.00 0.00 H new ATOM 109 N PRO A 8 9.855 4.466 -0.636 1.00 0.00 N ATOM 110 CA PRO A 8 9.499 5.817 -0.933 1.00 0.00 C ATOM 111 C PRO A 8 10.532 6.774 -0.334 1.00 0.00 C ATOM 112 O PRO A 8 11.349 6.395 0.511 1.00 0.00 O ATOM 113 CB PRO A 8 8.112 6.054 -0.329 1.00 0.00 C ATOM 114 CG PRO A 8 8.141 5.134 0.873 1.00 0.00 C ATOM 115 CD PRO A 8 8.841 3.929 0.259 1.00 0.00 C ATOM 0 HA PRO A 8 9.479 5.996 -2.008 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.962 7.095 -0.044 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.313 5.795 -1.024 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.696 5.558 1.710 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.143 4.895 1.240 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.293 3.305 1.031 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.134 3.302 -0.284 1.00 0.00 H new ATOM 123 N GLY A 9 10.445 8.045 -0.723 1.00 0.00 N ATOM 124 CA GLY A 9 11.266 9.077 -0.105 1.00 0.00 C ATOM 125 C GLY A 9 10.964 9.194 1.395 1.00 0.00 C ATOM 126 O GLY A 9 9.804 9.251 1.794 1.00 0.00 O ATOM 0 H GLY A 9 9.820 8.380 -1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.321 8.843 -0.250 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.082 10.034 -0.593 1.00 0.00 H new ATOM 130 N GLU A 10 11.998 9.283 2.236 1.00 0.00 N ATOM 131 CA GLU A 10 11.831 9.574 3.673 1.00 0.00 C ATOM 132 C GLU A 10 11.124 10.926 3.909 1.00 0.00 C ATOM 133 O GLU A 10 10.442 11.127 4.912 1.00 0.00 O ATOM 134 CB GLU A 10 13.217 9.530 4.342 1.00 0.00 C ATOM 135 CG GLU A 10 13.245 9.865 5.847 1.00 0.00 C ATOM 136 CD GLU A 10 12.522 8.820 6.732 1.00 0.00 C ATOM 137 OE1 GLU A 10 11.288 8.675 6.607 1.00 0.00 O ATOM 138 OE2 GLU A 10 13.193 8.118 7.527 1.00 0.00 O ATOM 0 H GLU A 10 12.969 9.158 1.949 1.00 0.00 H new ATOM 0 HA GLU A 10 11.186 8.819 4.122 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.636 8.533 4.203 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.874 10.227 3.821 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.282 9.948 6.172 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.783 10.840 6.002 1.00 0.00 H new ATOM 145 N ASP A 11 11.222 11.843 2.946 1.00 0.00 N ATOM 146 CA ASP A 11 10.532 13.130 2.941 1.00 0.00 C ATOM 147 C ASP A 11 9.274 13.135 2.035 1.00 0.00 C ATOM 148 O ASP A 11 8.732 14.202 1.746 1.00 0.00 O ATOM 149 CB ASP A 11 11.568 14.235 2.658 1.00 0.00 C ATOM 150 CG ASP A 11 12.368 14.040 1.363 1.00 0.00 C ATOM 151 OD1 ASP A 11 11.751 13.676 0.338 1.00 0.00 O ATOM 152 OD2 ASP A 11 13.601 14.234 1.424 1.00 0.00 O ATOM 0 H ASP A 11 11.804 11.704 2.120 1.00 0.00 H new ATOM 0 HA ASP A 11 10.104 13.337 3.922 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.053 15.195 2.611 1.00 0.00 H new ATOM 0 HB3 ASP A 11 12.264 14.287 3.496 1.00 0.00 H new ATOM 157 N ALA A 12 8.777 11.951 1.628 1.00 0.00 N ATOM 158 CA ALA A 12 7.579 11.766 0.799 1.00 0.00 C ATOM 159 C ALA A 12 6.271 11.953 1.599 1.00 0.00 C ATOM 160 O ALA A 12 6.198 11.641 2.787 1.00 0.00 O ATOM 161 CB ALA A 12 7.623 10.376 0.097 1.00 0.00 C ATOM 0 H ALA A 12 9.218 11.066 1.879 1.00 0.00 H new ATOM 0 HA ALA A 12 7.582 12.545 0.036 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.730 10.249 -0.515 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.508 10.316 -0.536 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.661 9.589 0.850 1.00 0.00 H new ATOM 167 N SER A 13 5.206 12.423 0.936 1.00 0.00 N ATOM 168 CA SER A 13 3.858 12.536 1.513 1.00 0.00 C ATOM 169 C SER A 13 3.197 11.227 1.923 1.00 0.00 C ATOM 170 O SER A 13 3.494 10.162 1.402 1.00 0.00 O ATOM 171 CB SER A 13 2.928 13.277 0.533 1.00 0.00 C ATOM 172 OG SER A 13 3.161 14.672 0.529 1.00 0.00 O ATOM 0 H SER A 13 5.257 12.741 -0.032 1.00 0.00 H new ATOM 0 HA SER A 13 4.006 13.092 2.439 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.074 12.883 -0.473 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.890 13.084 0.803 1.00 0.00 H new ATOM 0 HG SER A 13 2.552 15.104 -0.106 1.00 0.00 H new ATOM 178 N PRO A 14 2.247 11.299 2.871 1.00 0.00 N ATOM 179 CA PRO A 14 1.803 10.134 3.592 1.00 0.00 C ATOM 180 C PRO A 14 0.869 9.278 2.756 1.00 0.00 C ATOM 181 O PRO A 14 0.835 8.058 2.867 1.00 0.00 O ATOM 182 CB PRO A 14 1.043 10.623 4.850 1.00 0.00 C ATOM 183 CG PRO A 14 0.773 12.079 4.511 1.00 0.00 C ATOM 184 CD PRO A 14 2.117 12.322 3.845 1.00 0.00 C ATOM 0 HA PRO A 14 2.669 9.525 3.852 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.121 10.064 5.012 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.642 10.519 5.755 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.077 12.221 3.843 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.600 12.706 5.386 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.154 13.309 3.385 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.929 12.278 4.571 1.00 0.00 H new ATOM 192 N GLU A 15 0.092 9.947 1.909 1.00 0.00 N ATOM 193 CA GLU A 15 -0.723 9.293 0.905 1.00 0.00 C ATOM 194 C GLU A 15 0.160 8.473 -0.056 1.00 0.00 C ATOM 195 O GLU A 15 -0.177 7.337 -0.377 1.00 0.00 O ATOM 196 CB GLU A 15 -1.556 10.374 0.204 1.00 0.00 C ATOM 197 CG GLU A 15 -2.894 9.831 -0.306 1.00 0.00 C ATOM 198 CD GLU A 15 -2.738 8.840 -1.463 1.00 0.00 C ATOM 199 OE1 GLU A 15 -2.106 9.231 -2.470 1.00 0.00 O ATOM 200 OE2 GLU A 15 -3.271 7.715 -1.320 1.00 0.00 O ATOM 0 H GLU A 15 0.014 10.964 1.905 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.407 8.572 1.353 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.739 11.196 0.896 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.989 10.782 -0.632 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.418 9.342 0.515 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.518 10.664 -0.631 1.00 0.00 H new ATOM 207 N GLU A 16 1.351 8.980 -0.420 1.00 0.00 N ATOM 208 CA GLU A 16 2.313 8.266 -1.272 1.00 0.00 C ATOM 209 C GLU A 16 2.713 6.921 -0.657 1.00 0.00 C ATOM 210 O GLU A 16 2.756 5.895 -1.336 1.00 0.00 O ATOM 211 CB GLU A 16 3.565 9.129 -1.514 1.00 0.00 C ATOM 212 CG GLU A 16 4.481 8.493 -2.562 1.00 0.00 C ATOM 213 CD GLU A 16 5.688 9.351 -2.952 1.00 0.00 C ATOM 214 OE1 GLU A 16 5.564 10.596 -2.975 1.00 0.00 O ATOM 215 OE2 GLU A 16 6.716 8.723 -3.295 1.00 0.00 O ATOM 0 H GLU A 16 1.673 9.903 -0.128 1.00 0.00 H new ATOM 0 HA GLU A 16 1.826 8.071 -2.227 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.266 10.124 -1.844 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.110 9.254 -0.578 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.839 7.536 -2.182 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.896 8.282 -3.457 1.00 0.00 H new ATOM 222 N LEU A 17 2.953 6.928 0.653 1.00 0.00 N ATOM 223 CA LEU A 17 3.252 5.763 1.467 1.00 0.00 C ATOM 224 C LEU A 17 2.194 4.648 1.265 1.00 0.00 C ATOM 225 O LEU A 17 2.554 3.483 1.087 1.00 0.00 O ATOM 226 CB LEU A 17 3.449 6.290 2.924 1.00 0.00 C ATOM 227 CG LEU A 17 4.909 6.482 3.359 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.710 5.172 3.473 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.611 7.446 2.404 1.00 0.00 C ATOM 0 H LEU A 17 2.942 7.791 1.197 1.00 0.00 H new ATOM 0 HA LEU A 17 4.172 5.256 1.175 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.929 7.243 3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.970 5.594 3.613 1.00 0.00 H new ATOM 0 HG LEU A 17 4.874 6.898 4.366 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.730 5.395 3.785 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.240 4.521 4.210 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.728 4.671 2.505 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.647 7.579 2.717 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.587 7.039 1.393 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.101 8.409 2.419 1.00 0.00 H new ATOM 241 N SER A 18 0.906 5.005 1.168 1.00 0.00 N ATOM 242 CA SER A 18 -0.221 4.091 0.916 1.00 0.00 C ATOM 243 C SER A 18 -0.070 3.288 -0.381 1.00 0.00 C ATOM 244 O SER A 18 -0.071 2.052 -0.346 1.00 0.00 O ATOM 245 CB SER A 18 -1.533 4.884 0.889 1.00 0.00 C ATOM 246 OG SER A 18 -2.627 4.024 1.119 1.00 0.00 O ATOM 0 H SER A 18 0.607 5.975 1.266 1.00 0.00 H new ATOM 0 HA SER A 18 -0.230 3.368 1.732 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.510 5.666 1.648 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.647 5.380 -0.075 1.00 0.00 H new ATOM 0 HG SER A 18 -3.459 4.541 1.101 1.00 0.00 H new ATOM 252 N ARG A 19 0.098 3.981 -1.524 1.00 0.00 N ATOM 253 CA ARG A 19 0.288 3.355 -2.846 1.00 0.00 C ATOM 254 C ARG A 19 1.448 2.354 -2.819 1.00 0.00 C ATOM 255 O ARG A 19 1.348 1.276 -3.402 1.00 0.00 O ATOM 256 CB ARG A 19 0.436 4.431 -3.950 1.00 0.00 C ATOM 257 CG ARG A 19 1.888 4.765 -4.340 1.00 0.00 C ATOM 258 CD ARG A 19 2.006 6.034 -5.176 1.00 0.00 C ATOM 259 NE ARG A 19 3.421 6.426 -5.318 1.00 0.00 N ATOM 260 CZ ARG A 19 3.942 7.215 -6.247 1.00 0.00 C ATOM 261 NH1 ARG A 19 3.190 7.725 -7.195 1.00 0.00 N ATOM 262 NH2 ARG A 19 5.221 7.518 -6.232 1.00 0.00 N ATOM 0 H ARG A 19 0.106 5.000 -1.555 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.604 2.780 -3.094 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.095 4.093 -4.840 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.054 5.345 -3.614 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.484 4.877 -3.435 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.309 3.929 -4.898 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.567 5.871 -6.160 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.444 6.841 -4.706 1.00 0.00 H new ATOM 0 HE ARG A 19 4.069 6.049 -4.626 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.192 7.515 -7.223 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.604 8.331 -7.904 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.825 7.145 -5.500 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.609 8.126 -6.953 1.00 0.00 H new ATOM 276 N TYR A 20 2.533 2.716 -2.122 1.00 0.00 N ATOM 277 CA TYR A 20 3.735 1.909 -1.983 1.00 0.00 C ATOM 278 C TYR A 20 3.453 0.621 -1.201 1.00 0.00 C ATOM 279 O TYR A 20 3.732 -0.467 -1.705 1.00 0.00 O ATOM 280 CB TYR A 20 4.849 2.744 -1.334 1.00 0.00 C ATOM 281 CG TYR A 20 6.043 1.900 -0.954 1.00 0.00 C ATOM 282 CD1 TYR A 20 6.934 1.475 -1.956 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.230 1.493 0.383 1.00 0.00 C ATOM 284 CE1 TYR A 20 8.021 0.653 -1.621 1.00 0.00 C ATOM 285 CE2 TYR A 20 7.333 0.686 0.721 1.00 0.00 C ATOM 286 CZ TYR A 20 8.236 0.274 -0.280 1.00 0.00 C ATOM 287 OH TYR A 20 9.336 -0.456 0.049 1.00 0.00 O ATOM 0 H TYR A 20 2.592 3.606 -1.628 1.00 0.00 H new ATOM 0 HA TYR A 20 4.072 1.603 -2.973 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.164 3.527 -2.024 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.459 3.240 -0.445 1.00 0.00 H new ATOM 0 HD1 TYR A 20 6.782 1.781 -2.981 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.529 1.799 1.145 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.695 0.310 -2.392 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.487 0.383 1.746 1.00 0.00 H new ATOM 0 HH TYR A 20 9.335 -0.633 1.013 1.00 0.00 H new ATOM 297 N TYR A 21 2.874 0.734 0.002 1.00 0.00 N ATOM 298 CA TYR A 21 2.531 -0.407 0.859 1.00 0.00 C ATOM 299 C TYR A 21 1.701 -1.464 0.122 1.00 0.00 C ATOM 300 O TYR A 21 2.092 -2.633 0.073 1.00 0.00 O ATOM 301 CB TYR A 21 1.781 0.081 2.110 1.00 0.00 C ATOM 302 CG TYR A 21 2.675 0.491 3.257 1.00 0.00 C ATOM 303 CD1 TYR A 21 3.455 -0.471 3.925 1.00 0.00 C ATOM 304 CD2 TYR A 21 2.694 1.831 3.681 1.00 0.00 C ATOM 305 CE1 TYR A 21 4.284 -0.084 4.995 1.00 0.00 C ATOM 306 CE2 TYR A 21 3.533 2.229 4.733 1.00 0.00 C ATOM 307 CZ TYR A 21 4.336 1.274 5.388 1.00 0.00 C ATOM 308 OH TYR A 21 5.149 1.672 6.402 1.00 0.00 O ATOM 0 H TYR A 21 2.627 1.635 0.413 1.00 0.00 H new ATOM 0 HA TYR A 21 3.466 -0.883 1.154 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.154 0.929 1.834 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.115 -0.711 2.451 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.418 -1.505 3.617 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.060 2.558 3.195 1.00 0.00 H new ATOM 0 HE1 TYR A 21 4.878 -0.821 5.514 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.563 3.264 5.040 1.00 0.00 H new ATOM 0 HH TYR A 21 5.057 2.639 6.535 1.00 0.00 H new ATOM 318 N ALA A 22 0.578 -1.050 -0.478 1.00 0.00 N ATOM 319 CA ALA A 22 -0.260 -1.926 -1.296 1.00 0.00 C ATOM 320 C ALA A 22 0.549 -2.614 -2.415 1.00 0.00 C ATOM 321 O ALA A 22 0.437 -3.826 -2.612 1.00 0.00 O ATOM 322 CB ALA A 22 -1.448 -1.114 -1.837 1.00 0.00 C ATOM 0 H ALA A 22 0.227 -0.095 -0.408 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.647 -2.737 -0.679 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.080 -1.758 -2.449 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.030 -0.721 -1.003 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.078 -0.287 -2.443 1.00 0.00 H new ATOM 328 N SER A 23 1.409 -1.856 -3.109 1.00 0.00 N ATOM 329 CA SER A 23 2.264 -2.373 -4.182 1.00 0.00 C ATOM 330 C SER A 23 3.313 -3.390 -3.695 1.00 0.00 C ATOM 331 O SER A 23 3.605 -4.362 -4.393 1.00 0.00 O ATOM 332 CB SER A 23 2.949 -1.199 -4.879 1.00 0.00 C ATOM 333 OG SER A 23 3.228 -1.536 -6.223 1.00 0.00 O ATOM 0 H SER A 23 1.530 -0.858 -2.938 1.00 0.00 H new ATOM 0 HA SER A 23 1.622 -2.914 -4.877 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.309 -0.318 -4.841 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.873 -0.944 -4.359 1.00 0.00 H new ATOM 0 HG SER A 23 3.666 -0.779 -6.666 1.00 0.00 H new ATOM 339 N LEU A 24 3.846 -3.222 -2.476 1.00 0.00 N ATOM 340 CA LEU A 24 4.802 -4.148 -1.858 1.00 0.00 C ATOM 341 C LEU A 24 4.232 -5.572 -1.803 1.00 0.00 C ATOM 342 O LEU A 24 4.798 -6.510 -2.378 1.00 0.00 O ATOM 343 CB LEU A 24 5.171 -3.636 -0.449 1.00 0.00 C ATOM 344 CG LEU A 24 6.538 -4.106 0.082 1.00 0.00 C ATOM 345 CD1 LEU A 24 6.693 -5.633 0.138 1.00 0.00 C ATOM 346 CD2 LEU A 24 7.678 -3.490 -0.737 1.00 0.00 C ATOM 0 H LEU A 24 3.620 -2.424 -1.883 1.00 0.00 H new ATOM 0 HA LEU A 24 5.706 -4.188 -2.466 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.159 -2.546 -0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.398 -3.955 0.250 1.00 0.00 H new ATOM 0 HG LEU A 24 6.591 -3.755 1.113 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.682 -5.885 0.522 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.931 -6.052 0.795 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.577 -6.047 -0.863 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.635 -3.835 -0.345 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.582 -3.793 -1.780 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.629 -2.403 -0.669 1.00 0.00 H new ATOM 358 N ARG A 25 3.082 -5.722 -1.125 1.00 0.00 N ATOM 359 CA ARG A 25 2.357 -6.992 -1.042 1.00 0.00 C ATOM 360 C ARG A 25 1.996 -7.510 -2.428 1.00 0.00 C ATOM 361 O ARG A 25 2.114 -8.713 -2.637 1.00 0.00 O ATOM 362 CB ARG A 25 1.100 -6.859 -0.163 1.00 0.00 C ATOM 363 CG ARG A 25 1.419 -6.939 1.340 1.00 0.00 C ATOM 364 CD ARG A 25 1.686 -8.376 1.824 1.00 0.00 C ATOM 365 NE ARG A 25 0.443 -9.163 1.973 1.00 0.00 N ATOM 366 CZ ARG A 25 0.349 -10.427 2.379 1.00 0.00 C ATOM 367 NH1 ARG A 25 1.414 -11.139 2.656 1.00 0.00 N ATOM 368 NH2 ARG A 25 -0.824 -11.007 2.501 1.00 0.00 N ATOM 0 H ARG A 25 2.631 -4.960 -0.619 1.00 0.00 H new ATOM 0 HA ARG A 25 3.019 -7.719 -0.573 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.610 -5.909 -0.377 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.394 -7.647 -0.423 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.292 -6.322 1.554 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.586 -6.520 1.905 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.347 -8.877 1.117 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.208 -8.343 2.780 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.430 -8.690 1.741 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.342 -10.726 2.562 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.315 -12.106 2.965 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.675 -10.488 2.284 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.884 -11.976 2.813 1.00 0.00 H new ATOM 382 N HIS A 26 1.625 -6.632 -3.367 1.00 0.00 N ATOM 383 CA HIS A 26 1.303 -6.992 -4.750 1.00 0.00 C ATOM 384 C HIS A 26 2.426 -7.786 -5.436 1.00 0.00 C ATOM 385 O HIS A 26 2.164 -8.827 -6.039 1.00 0.00 O ATOM 386 CB HIS A 26 0.980 -5.725 -5.551 1.00 0.00 C ATOM 387 CG HIS A 26 0.149 -5.997 -6.771 1.00 0.00 C ATOM 388 ND1 HIS A 26 0.533 -6.748 -7.860 1.00 0.00 N ATOM 389 CD2 HIS A 26 -1.117 -5.532 -6.999 1.00 0.00 C ATOM 390 CE1 HIS A 26 -0.488 -6.729 -8.734 1.00 0.00 C ATOM 391 NE2 HIS A 26 -1.506 -6.000 -8.256 1.00 0.00 N ATOM 0 H HIS A 26 1.539 -5.633 -3.182 1.00 0.00 H new ATOM 0 HA HIS A 26 0.432 -7.646 -4.721 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.452 -5.021 -4.908 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.911 -5.245 -5.852 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.705 -4.918 -6.332 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.488 -7.232 -9.690 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.396 -5.821 -8.722 1.00 0.00 H new ATOM 399 N TYR A 27 3.676 -7.307 -5.344 1.00 0.00 N ATOM 400 CA TYR A 27 4.842 -8.023 -5.869 1.00 0.00 C ATOM 401 C TYR A 27 5.043 -9.363 -5.156 1.00 0.00 C ATOM 402 O TYR A 27 5.094 -10.400 -5.812 1.00 0.00 O ATOM 403 CB TYR A 27 6.106 -7.157 -5.764 1.00 0.00 C ATOM 404 CG TYR A 27 7.369 -7.927 -6.110 1.00 0.00 C ATOM 405 CD1 TYR A 27 7.769 -8.053 -7.452 1.00 0.00 C ATOM 406 CD2 TYR A 27 8.091 -8.594 -5.096 1.00 0.00 C ATOM 407 CE1 TYR A 27 8.881 -8.852 -7.773 1.00 0.00 C ATOM 408 CE2 TYR A 27 9.201 -9.400 -5.419 1.00 0.00 C ATOM 409 CZ TYR A 27 9.599 -9.525 -6.767 1.00 0.00 C ATOM 410 OH TYR A 27 10.657 -10.309 -7.111 1.00 0.00 O ATOM 0 H TYR A 27 3.903 -6.415 -4.905 1.00 0.00 H new ATOM 0 HA TYR A 27 4.655 -8.232 -6.922 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.012 -6.300 -6.432 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.190 -6.764 -4.751 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.226 -7.539 -8.231 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.790 -8.486 -4.064 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.188 -8.950 -8.804 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.743 -9.918 -4.641 1.00 0.00 H new ATOM 0 HH TYR A 27 11.048 -10.704 -6.304 1.00 0.00 H new ATOM 420 N LEU A 28 5.130 -9.356 -3.817 1.00 0.00 N ATOM 421 CA LEU A 28 5.296 -10.577 -3.020 1.00 0.00 C ATOM 422 C LEU A 28 4.182 -11.600 -3.321 1.00 0.00 C ATOM 423 O LEU A 28 4.428 -12.804 -3.346 1.00 0.00 O ATOM 424 CB LEU A 28 5.342 -10.180 -1.533 1.00 0.00 C ATOM 425 CG LEU A 28 5.537 -11.362 -0.558 1.00 0.00 C ATOM 426 CD1 LEU A 28 6.994 -11.845 -0.517 1.00 0.00 C ATOM 427 CD2 LEU A 28 5.043 -10.981 0.847 1.00 0.00 C ATOM 0 H LEU A 28 5.087 -8.504 -3.259 1.00 0.00 H new ATOM 0 HA LEU A 28 6.231 -11.072 -3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.153 -9.467 -1.386 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.415 -9.666 -1.279 1.00 0.00 H new ATOM 0 HG LEU A 28 4.939 -12.195 -0.927 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.082 -12.677 0.182 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.297 -12.173 -1.511 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.639 -11.028 -0.192 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.186 -11.823 1.524 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.608 -10.123 1.211 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.984 -10.727 0.804 1.00 0.00 H new ATOM 439 N ASN A 29 2.964 -11.127 -3.609 1.00 0.00 N ATOM 440 CA ASN A 29 1.826 -11.963 -3.977 1.00 0.00 C ATOM 441 C ASN A 29 2.035 -12.717 -5.293 1.00 0.00 C ATOM 442 O ASN A 29 1.602 -13.863 -5.403 1.00 0.00 O ATOM 443 CB ASN A 29 0.529 -11.134 -4.004 1.00 0.00 C ATOM 444 CG ASN A 29 -0.180 -11.129 -2.658 1.00 0.00 C ATOM 445 OD1 ASN A 29 -1.356 -11.432 -2.552 1.00 0.00 O ATOM 446 ND2 ASN A 29 0.520 -10.812 -1.589 1.00 0.00 N ATOM 0 H ASN A 29 2.742 -10.132 -3.591 1.00 0.00 H new ATOM 0 HA ASN A 29 1.735 -12.727 -3.205 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.761 -10.109 -4.294 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.141 -11.536 -4.764 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.078 -10.820 -0.670 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.504 -10.559 -1.680 1.00 0.00 H new ATOM 453 N LEU A 30 2.754 -12.138 -6.261 1.00 0.00 N ATOM 454 CA LEU A 30 3.067 -12.802 -7.530 1.00 0.00 C ATOM 455 C LEU A 30 3.765 -14.159 -7.313 1.00 0.00 C ATOM 456 O LEU A 30 3.561 -15.087 -8.095 1.00 0.00 O ATOM 457 CB LEU A 30 3.889 -11.826 -8.393 1.00 0.00 C ATOM 458 CG LEU A 30 4.018 -12.238 -9.873 1.00 0.00 C ATOM 459 CD1 LEU A 30 4.300 -10.994 -10.723 1.00 0.00 C ATOM 460 CD2 LEU A 30 5.122 -13.280 -10.113 1.00 0.00 C ATOM 0 H LEU A 30 3.135 -11.195 -6.186 1.00 0.00 H new ATOM 0 HA LEU A 30 2.147 -13.047 -8.061 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.429 -10.839 -8.342 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.888 -11.735 -7.966 1.00 0.00 H new ATOM 0 HG LEU A 30 3.074 -12.700 -10.161 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.392 -11.282 -11.770 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.480 -10.284 -10.612 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.229 -10.530 -10.392 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.163 -13.529 -11.173 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.082 -12.871 -9.799 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.905 -14.180 -9.537 1.00 0.00 H new ATOM 472 N VAL A 31 4.517 -14.296 -6.210 1.00 0.00 N ATOM 473 CA VAL A 31 5.241 -15.511 -5.811 1.00 0.00 C ATOM 474 C VAL A 31 4.685 -16.156 -4.529 1.00 0.00 C ATOM 475 O VAL A 31 5.327 -17.023 -3.941 1.00 0.00 O ATOM 476 CB VAL A 31 6.759 -15.220 -5.776 1.00 0.00 C ATOM 477 CG1 VAL A 31 7.190 -14.389 -4.559 1.00 0.00 C ATOM 478 CG2 VAL A 31 7.599 -16.506 -5.867 1.00 0.00 C ATOM 0 H VAL A 31 4.642 -13.532 -5.546 1.00 0.00 H new ATOM 0 HA VAL A 31 5.076 -16.280 -6.565 1.00 0.00 H new ATOM 0 HB VAL A 31 6.953 -14.617 -6.663 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.266 -14.221 -4.596 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.672 -13.430 -4.572 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.938 -14.925 -3.644 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.658 -16.251 -5.839 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.360 -17.157 -5.026 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.375 -17.022 -6.801 1.00 0.00 H new ATOM 488 N THR A 32 3.468 -15.788 -4.099 1.00 0.00 N ATOM 489 CA THR A 32 2.831 -16.364 -2.897 1.00 0.00 C ATOM 490 C THR A 32 1.946 -17.583 -3.202 1.00 0.00 C ATOM 491 O THR A 32 1.426 -18.222 -2.291 1.00 0.00 O ATOM 492 CB THR A 32 2.078 -15.269 -2.117 1.00 0.00 C ATOM 493 OG1 THR A 32 2.065 -15.553 -0.736 1.00 0.00 O ATOM 494 CG2 THR A 32 0.623 -15.052 -2.553 1.00 0.00 C ATOM 0 H THR A 32 2.897 -15.086 -4.570 1.00 0.00 H new ATOM 0 HA THR A 32 3.627 -16.751 -2.261 1.00 0.00 H new ATOM 0 HB THR A 32 2.632 -14.358 -2.341 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.583 -14.844 -0.261 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.176 -14.263 -1.948 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.597 -14.762 -3.604 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.061 -15.976 -2.418 1.00 0.00 H new ATOM 502 N ARG A 33 1.789 -17.937 -4.485 1.00 0.00 N ATOM 503 CA ARG A 33 0.887 -18.986 -4.983 1.00 0.00 C ATOM 504 C ARG A 33 1.492 -20.390 -4.838 1.00 0.00 C ATOM 505 O ARG A 33 1.539 -21.161 -5.801 1.00 0.00 O ATOM 506 CB ARG A 33 0.503 -18.692 -6.444 1.00 0.00 C ATOM 507 CG ARG A 33 -0.150 -17.317 -6.657 1.00 0.00 C ATOM 508 CD ARG A 33 -0.350 -17.031 -8.151 1.00 0.00 C ATOM 509 NE ARG A 33 -1.205 -18.038 -8.813 1.00 0.00 N ATOM 510 CZ ARG A 33 -1.418 -18.164 -10.117 1.00 0.00 C ATOM 511 NH1 ARG A 33 -0.869 -17.333 -10.979 1.00 0.00 N ATOM 512 NH2 ARG A 33 -2.182 -19.129 -10.576 1.00 0.00 N ATOM 0 H ARG A 33 2.308 -17.482 -5.236 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.014 -18.974 -4.369 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.397 -18.757 -7.064 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.182 -19.465 -6.791 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.111 -17.283 -6.144 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.475 -16.541 -6.215 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.797 -16.044 -8.272 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.621 -17.003 -8.645 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.681 -18.705 -8.205 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.269 -16.578 -10.648 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.044 -17.445 -11.978 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.616 -19.787 -9.929 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.341 -19.220 -11.579 1.00 0.00 H new ATOM 526 N GLN A 34 1.936 -20.720 -3.623 1.00 0.00 N ATOM 527 CA GLN A 34 2.588 -21.985 -3.288 1.00 0.00 C ATOM 528 C GLN A 34 1.802 -22.763 -2.222 1.00 0.00 C ATOM 529 O GLN A 34 0.963 -22.223 -1.501 1.00 0.00 O ATOM 530 CB GLN A 34 4.047 -21.713 -2.855 1.00 0.00 C ATOM 531 CG GLN A 34 5.039 -22.801 -3.308 1.00 0.00 C ATOM 532 CD GLN A 34 5.067 -22.989 -4.829 1.00 0.00 C ATOM 533 OE1 GLN A 34 5.006 -22.047 -5.602 1.00 0.00 O ATOM 534 NE2 GLN A 34 5.120 -24.216 -5.312 1.00 0.00 N ATOM 0 H GLN A 34 1.848 -20.094 -2.822 1.00 0.00 H new ATOM 0 HA GLN A 34 2.605 -22.621 -4.173 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.364 -20.752 -3.261 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.085 -21.628 -1.769 1.00 0.00 H new ATOM 0 HG2 GLN A 34 6.039 -22.541 -2.961 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.774 -23.747 -2.835 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.171 -25.012 -4.677 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.110 -24.368 -6.321 1.00 0.00 H new ATOM 543 N ARG A 35 2.111 -24.055 -2.096 1.00 0.00 N ATOM 544 CA ARG A 35 1.478 -25.001 -1.166 1.00 0.00 C ATOM 545 C ARG A 35 2.304 -25.166 0.118 1.00 0.00 C ATOM 546 O ARG A 35 2.742 -26.264 0.461 1.00 0.00 O ATOM 547 CB ARG A 35 1.195 -26.336 -1.883 1.00 0.00 C ATOM 548 CG ARG A 35 2.436 -26.936 -2.574 1.00 0.00 C ATOM 549 CD ARG A 35 2.455 -26.659 -4.086 1.00 0.00 C ATOM 550 NE ARG A 35 1.653 -27.652 -4.822 1.00 0.00 N ATOM 551 CZ ARG A 35 2.029 -28.889 -5.137 1.00 0.00 C ATOM 552 NH1 ARG A 35 3.223 -29.344 -4.833 1.00 0.00 N ATOM 553 NH2 ARG A 35 1.204 -29.700 -5.759 1.00 0.00 N ATOM 0 H ARG A 35 2.839 -24.492 -2.661 1.00 0.00 H new ATOM 0 HA ARG A 35 0.517 -24.597 -0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.809 -27.054 -1.159 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.413 -26.182 -2.627 1.00 0.00 H new ATOM 0 HG2 ARG A 35 3.337 -26.523 -2.120 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.458 -28.012 -2.404 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.067 -25.659 -4.280 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.483 -26.678 -4.448 1.00 0.00 H new ATOM 0 HE ARG A 35 0.721 -27.364 -5.118 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.888 -28.745 -4.344 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.486 -30.297 -5.086 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.266 -29.383 -6.005 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.501 -30.646 -5.996 1.00 0.00 H new ATOM 567 N TYR A 36 2.537 -24.048 0.811 1.00 0.00 N ATOM 568 CA TYR A 36 3.244 -24.049 2.094 1.00 0.00 C ATOM 569 C TYR A 36 2.313 -24.371 3.277 1.00 0.00 C ATOM 570 O TYR A 36 2.715 -25.018 4.231 1.00 0.00 O ATOM 571 CB TYR A 36 3.961 -22.705 2.287 1.00 0.00 C ATOM 572 CG TYR A 36 4.757 -22.633 3.578 1.00 0.00 C ATOM 573 CD1 TYR A 36 6.028 -23.235 3.659 1.00 0.00 C ATOM 574 CD2 TYR A 36 4.199 -22.010 4.712 1.00 0.00 C ATOM 575 CE1 TYR A 36 6.736 -23.226 4.877 1.00 0.00 C ATOM 576 CE2 TYR A 36 4.900 -22.002 5.933 1.00 0.00 C ATOM 577 CZ TYR A 36 6.167 -22.621 6.018 1.00 0.00 C ATOM 578 OH TYR A 36 6.821 -22.656 7.210 1.00 0.00 O ATOM 0 H TYR A 36 2.243 -23.122 0.501 1.00 0.00 H new ATOM 0 HA TYR A 36 3.986 -24.847 2.072 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.631 -22.533 1.444 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.224 -21.902 2.277 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.460 -23.704 2.787 1.00 0.00 H new ATOM 0 HD2 TYR A 36 3.230 -21.537 4.644 1.00 0.00 H new ATOM 0 HE1 TYR A 36 7.713 -23.682 4.937 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.471 -21.524 6.801 1.00 0.00 H new ATOM 0 HH TYR A 36 6.289 -22.191 7.889 1.00 0.00 H new HETATM 588 N NH2 A 37 1.045 -23.991 3.237 1.00 0.00 N TER 591 NH2 A 37