USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 287 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+ -111:sc= 0.156 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 USER MOD Single : A 26 HIS : no HD1:sc= -0.225 X(o=-0.23,f=-0.075) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0551 K(o=-0.055,f=-0.81) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.373 K(o=-0.37,f=-1.4) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.839 -1.731 -10.833 1.00 0.00 N ATOM 2 CA TYR A 1 -10.061 -2.931 -10.007 1.00 0.00 C ATOM 3 C TYR A 1 -9.534 -2.696 -8.591 1.00 0.00 C ATOM 4 O TYR A 1 -8.733 -1.776 -8.423 1.00 0.00 O ATOM 5 CB TYR A 1 -9.410 -4.154 -10.666 1.00 0.00 C ATOM 6 CG TYR A 1 -10.336 -4.840 -11.651 1.00 0.00 C ATOM 7 CD1 TYR A 1 -11.485 -5.516 -11.188 1.00 0.00 C ATOM 8 CD2 TYR A 1 -10.060 -4.800 -13.032 1.00 0.00 C ATOM 9 CE1 TYR A 1 -12.358 -6.145 -12.094 1.00 0.00 C ATOM 10 CE2 TYR A 1 -10.925 -5.436 -13.942 1.00 0.00 C ATOM 11 CZ TYR A 1 -12.080 -6.100 -13.478 1.00 0.00 C ATOM 12 OH TYR A 1 -12.932 -6.671 -14.369 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.753 -1.286 -11.051 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.241 -1.057 -10.313 1.00 0.00 H new ATOM 0 H3 TYR A 1 -9.366 -2.002 -11.719 1.00 0.00 H new ATOM 0 HA TYR A 1 -11.130 -3.130 -9.933 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -8.500 -3.845 -11.181 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -9.114 -4.865 -9.894 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -11.696 -5.551 -10.129 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -9.184 -4.281 -13.393 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -13.236 -6.660 -11.733 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -10.704 -5.416 -14.999 1.00 0.00 H new ATOM 0 HH TYR A 1 -12.587 -6.546 -15.278 1.00 0.00 H new ATOM 24 N PRO A 2 -9.992 -3.479 -7.593 1.00 0.00 N ATOM 25 CA PRO A 2 -9.462 -3.456 -6.236 1.00 0.00 C ATOM 26 C PRO A 2 -8.077 -4.105 -6.196 1.00 0.00 C ATOM 27 O PRO A 2 -7.885 -5.212 -6.696 1.00 0.00 O ATOM 28 CB PRO A 2 -10.454 -4.239 -5.375 1.00 0.00 C ATOM 29 CG PRO A 2 -11.204 -5.149 -6.349 1.00 0.00 C ATOM 30 CD PRO A 2 -10.947 -4.569 -7.736 1.00 0.00 C ATOM 0 HA PRO A 2 -9.347 -2.436 -5.869 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.938 -4.821 -4.611 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.139 -3.569 -4.856 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.845 -6.176 -6.281 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -12.270 -5.169 -6.124 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.554 -5.336 -8.404 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.876 -4.208 -8.177 1.00 0.00 H new ATOM 38 N ALA A 3 -7.127 -3.393 -5.596 1.00 0.00 N ATOM 39 CA ALA A 3 -5.733 -3.780 -5.398 1.00 0.00 C ATOM 40 C ALA A 3 -5.043 -2.675 -4.595 1.00 0.00 C ATOM 41 O ALA A 3 -5.516 -1.540 -4.609 1.00 0.00 O ATOM 42 CB ALA A 3 -5.044 -3.944 -6.760 1.00 0.00 C ATOM 0 H ALA A 3 -7.323 -2.470 -5.210 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.674 -4.727 -4.862 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -4.004 -4.233 -6.609 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.555 -4.716 -7.336 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -5.083 -3.000 -7.304 1.00 0.00 H new ATOM 48 N LYS A 4 -3.919 -3.005 -3.937 1.00 0.00 N ATOM 49 CA LYS A 4 -3.154 -2.091 -3.078 1.00 0.00 C ATOM 50 C LYS A 4 -4.082 -1.291 -2.131 1.00 0.00 C ATOM 51 O LYS A 4 -4.404 -0.132 -2.391 1.00 0.00 O ATOM 52 CB LYS A 4 -2.199 -1.261 -3.960 1.00 0.00 C ATOM 53 CG LYS A 4 -1.543 -0.065 -3.239 1.00 0.00 C ATOM 54 CD LYS A 4 -2.085 1.269 -3.782 1.00 0.00 C ATOM 55 CE LYS A 4 -1.239 1.753 -4.963 1.00 0.00 C ATOM 56 NZ LYS A 4 -1.892 2.877 -5.678 1.00 0.00 N ATOM 0 H LYS A 4 -3.509 -3.937 -3.990 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.517 -2.641 -2.385 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.414 -1.915 -4.340 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.751 -0.891 -4.824 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.735 -0.131 -2.168 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.462 -0.104 -3.372 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.121 1.146 -4.096 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.079 2.019 -2.991 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.260 2.069 -4.604 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.074 0.928 -5.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.292 3.179 -6.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.816 2.567 -6.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.027 3.673 -5.023 1.00 0.00 H new ATOM 70 N PRO A 5 -4.531 -1.909 -1.022 1.00 0.00 N ATOM 71 CA PRO A 5 -5.351 -1.211 -0.046 1.00 0.00 C ATOM 72 C PRO A 5 -4.519 -0.150 0.675 1.00 0.00 C ATOM 73 O PRO A 5 -3.303 -0.292 0.776 1.00 0.00 O ATOM 74 CB PRO A 5 -5.847 -2.283 0.922 1.00 0.00 C ATOM 75 CG PRO A 5 -4.836 -3.428 0.807 1.00 0.00 C ATOM 76 CD PRO A 5 -4.080 -3.192 -0.501 1.00 0.00 C ATOM 0 HA PRO A 5 -6.188 -0.689 -0.510 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.895 -1.901 1.942 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.851 -2.616 0.659 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.153 -3.433 1.657 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.340 -4.394 0.798 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.004 -3.183 -0.329 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.282 -3.991 -1.214 1.00 0.00 H new ATOM 84 N GLU A 6 -5.201 0.877 1.189 1.00 0.00 N ATOM 85 CA GLU A 6 -4.672 2.038 1.904 1.00 0.00 C ATOM 86 C GLU A 6 -5.777 3.082 2.076 1.00 0.00 C ATOM 87 O GLU A 6 -6.663 3.218 1.229 1.00 0.00 O ATOM 88 CB GLU A 6 -3.481 2.684 1.165 1.00 0.00 C ATOM 89 CG GLU A 6 -2.131 2.239 1.743 1.00 0.00 C ATOM 90 CD GLU A 6 -1.337 3.434 2.256 1.00 0.00 C ATOM 91 OE1 GLU A 6 -0.927 4.230 1.386 1.00 0.00 O ATOM 92 OE2 GLU A 6 -1.193 3.569 3.492 1.00 0.00 O ATOM 0 H GLU A 6 -6.217 0.920 1.109 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.318 1.690 2.874 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.526 2.422 0.108 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.562 3.769 1.228 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.295 1.531 2.555 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.557 1.718 0.977 1.00 0.00 H new ATOM 99 N ALA A 7 -5.696 3.830 3.178 1.00 0.00 N ATOM 100 CA ALA A 7 -6.609 4.916 3.522 1.00 0.00 C ATOM 101 C ALA A 7 -5.986 5.786 4.635 1.00 0.00 C ATOM 102 O ALA A 7 -6.187 5.499 5.818 1.00 0.00 O ATOM 103 CB ALA A 7 -7.991 4.338 3.895 1.00 0.00 C ATOM 0 H ALA A 7 -4.967 3.690 3.878 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.767 5.570 2.665 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.669 5.152 4.151 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.394 3.783 3.048 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.887 3.670 4.750 1.00 0.00 H new ATOM 109 N PRO A 8 -5.201 6.826 4.284 1.00 0.00 N ATOM 110 CA PRO A 8 -4.630 7.735 5.268 1.00 0.00 C ATOM 111 C PRO A 8 -5.721 8.620 5.883 1.00 0.00 C ATOM 112 O PRO A 8 -6.602 9.128 5.187 1.00 0.00 O ATOM 113 CB PRO A 8 -3.566 8.547 4.529 1.00 0.00 C ATOM 114 CG PRO A 8 -3.919 8.435 3.044 1.00 0.00 C ATOM 115 CD PRO A 8 -4.895 7.262 2.930 1.00 0.00 C ATOM 0 HA PRO A 8 -4.180 7.201 6.105 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.570 9.587 4.855 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.568 8.155 4.725 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.373 9.357 2.680 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.027 8.260 2.443 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.803 7.566 2.409 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.454 6.449 2.354 1.00 0.00 H new ATOM 123 N GLY A 9 -5.634 8.807 7.200 1.00 0.00 N ATOM 124 CA GLY A 9 -6.553 9.615 8.000 1.00 0.00 C ATOM 125 C GLY A 9 -5.789 10.573 8.911 1.00 0.00 C ATOM 126 O GLY A 9 -4.797 11.168 8.500 1.00 0.00 O ATOM 0 H GLY A 9 -4.894 8.384 7.759 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.212 10.181 7.342 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.187 8.963 8.601 1.00 0.00 H new ATOM 130 N GLU A 10 -6.241 10.710 10.159 1.00 0.00 N ATOM 131 CA GLU A 10 -5.632 11.583 11.178 1.00 0.00 C ATOM 132 C GLU A 10 -4.681 10.834 12.133 1.00 0.00 C ATOM 133 O GLU A 10 -4.417 11.284 13.248 1.00 0.00 O ATOM 134 CB GLU A 10 -6.745 12.371 11.907 1.00 0.00 C ATOM 135 CG GLU A 10 -6.719 13.835 11.454 1.00 0.00 C ATOM 136 CD GLU A 10 -7.615 14.721 12.324 1.00 0.00 C ATOM 137 OE1 GLU A 10 -8.853 14.564 12.230 1.00 0.00 O ATOM 138 OE2 GLU A 10 -7.039 15.564 13.052 1.00 0.00 O ATOM 0 H GLU A 10 -7.060 10.207 10.502 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.982 12.299 10.675 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.718 11.930 11.691 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.600 12.311 12.986 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.695 14.208 11.491 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.044 13.899 10.416 1.00 0.00 H new ATOM 145 N ASP A 11 -4.155 9.687 11.686 1.00 0.00 N ATOM 146 CA ASP A 11 -3.296 8.810 12.480 1.00 0.00 C ATOM 147 C ASP A 11 -2.412 7.964 11.550 1.00 0.00 C ATOM 148 O ASP A 11 -2.651 6.777 11.359 1.00 0.00 O ATOM 149 CB ASP A 11 -4.163 7.955 13.427 1.00 0.00 C ATOM 150 CG ASP A 11 -3.386 7.606 14.700 1.00 0.00 C ATOM 151 OD1 ASP A 11 -2.601 6.637 14.662 1.00 0.00 O ATOM 152 OD2 ASP A 11 -3.550 8.347 15.697 1.00 0.00 O ATOM 0 H ASP A 11 -4.320 9.338 10.742 1.00 0.00 H new ATOM 0 HA ASP A 11 -2.625 9.400 13.104 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.072 8.498 13.686 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.472 7.041 12.920 1.00 0.00 H new ATOM 157 N ALA A 12 -1.445 8.603 10.883 1.00 0.00 N ATOM 158 CA ALA A 12 -0.487 7.939 10.001 1.00 0.00 C ATOM 159 C ALA A 12 0.630 8.925 9.632 1.00 0.00 C ATOM 160 O ALA A 12 0.360 10.089 9.331 1.00 0.00 O ATOM 161 CB ALA A 12 -1.194 7.410 8.735 1.00 0.00 C ATOM 0 H ALA A 12 -1.306 9.612 10.944 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.050 7.085 10.519 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.466 6.919 8.090 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.966 6.695 9.021 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.651 8.242 8.199 1.00 0.00 H new ATOM 167 N SER A 13 1.882 8.464 9.649 1.00 0.00 N ATOM 168 CA SER A 13 3.042 9.241 9.204 1.00 0.00 C ATOM 169 C SER A 13 3.639 8.664 7.919 1.00 0.00 C ATOM 170 O SER A 13 3.117 7.701 7.351 1.00 0.00 O ATOM 171 CB SER A 13 4.071 9.347 10.343 1.00 0.00 C ATOM 172 OG SER A 13 4.258 10.712 10.631 1.00 0.00 O ATOM 0 H SER A 13 2.123 7.528 9.976 1.00 0.00 H new ATOM 0 HA SER A 13 2.719 10.253 8.958 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.718 8.815 11.227 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.014 8.886 10.049 1.00 0.00 H new ATOM 0 HG SER A 13 4.910 10.807 11.357 1.00 0.00 H new ATOM 178 N ALA A 14 4.772 9.223 7.479 1.00 0.00 N ATOM 179 CA ALA A 14 5.566 8.669 6.377 1.00 0.00 C ATOM 180 C ALA A 14 5.952 7.186 6.602 1.00 0.00 C ATOM 181 O ALA A 14 6.216 6.461 5.641 1.00 0.00 O ATOM 182 CB ALA A 14 6.799 9.567 6.158 1.00 0.00 C ATOM 0 H ALA A 14 5.165 10.075 7.879 1.00 0.00 H new ATOM 0 HA ALA A 14 4.957 8.665 5.473 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.400 9.167 5.341 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.474 10.577 5.909 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.397 9.593 7.069 1.00 0.00 H new ATOM 188 N GLU A 15 5.951 6.723 7.861 1.00 0.00 N ATOM 189 CA GLU A 15 6.243 5.339 8.229 1.00 0.00 C ATOM 190 C GLU A 15 5.049 4.408 8.030 1.00 0.00 C ATOM 191 O GLU A 15 5.202 3.401 7.348 1.00 0.00 O ATOM 192 CB GLU A 15 6.727 5.250 9.685 1.00 0.00 C ATOM 193 CG GLU A 15 7.810 4.166 9.851 1.00 0.00 C ATOM 194 CD GLU A 15 7.376 2.980 10.727 1.00 0.00 C ATOM 195 OE1 GLU A 15 7.063 3.234 11.913 1.00 0.00 O ATOM 196 OE2 GLU A 15 7.396 1.830 10.223 1.00 0.00 O ATOM 0 H GLU A 15 5.742 7.316 8.664 1.00 0.00 H new ATOM 0 HA GLU A 15 7.035 5.007 7.558 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.125 6.215 9.998 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.883 5.027 10.338 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.091 3.794 8.866 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.700 4.620 10.286 1.00 0.00 H new ATOM 203 N GLU A 16 3.869 4.747 8.577 1.00 0.00 N ATOM 204 CA GLU A 16 2.627 3.982 8.380 1.00 0.00 C ATOM 205 C GLU A 16 2.397 3.680 6.900 1.00 0.00 C ATOM 206 O GLU A 16 1.998 2.573 6.565 1.00 0.00 O ATOM 207 CB GLU A 16 1.416 4.728 8.970 1.00 0.00 C ATOM 208 CG GLU A 16 0.977 4.187 10.342 1.00 0.00 C ATOM 209 CD GLU A 16 -0.323 3.365 10.259 1.00 0.00 C ATOM 210 OE1 GLU A 16 -0.244 2.185 9.836 1.00 0.00 O ATOM 211 OE2 GLU A 16 -1.378 3.914 10.634 1.00 0.00 O ATOM 0 H GLU A 16 3.750 5.566 9.173 1.00 0.00 H new ATOM 0 HA GLU A 16 2.736 3.036 8.910 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.661 5.786 9.066 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.580 4.656 8.274 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.771 3.565 10.756 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.834 5.021 11.030 1.00 0.00 H new ATOM 218 N LEU A 17 2.753 4.615 6.013 1.00 0.00 N ATOM 219 CA LEU A 17 2.724 4.406 4.573 1.00 0.00 C ATOM 220 C LEU A 17 3.644 3.257 4.126 1.00 0.00 C ATOM 221 O LEU A 17 3.173 2.286 3.535 1.00 0.00 O ATOM 222 CB LEU A 17 3.058 5.737 3.862 1.00 0.00 C ATOM 223 CG LEU A 17 2.084 6.083 2.725 1.00 0.00 C ATOM 224 CD1 LEU A 17 2.078 4.986 1.666 1.00 0.00 C ATOM 225 CD2 LEU A 17 0.684 6.415 3.247 1.00 0.00 C ATOM 0 H LEU A 17 3.072 5.545 6.284 1.00 0.00 H new ATOM 0 HA LEU A 17 1.720 4.095 4.285 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.050 6.544 4.595 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.069 5.681 3.460 1.00 0.00 H new ATOM 0 HG LEU A 17 2.440 6.993 2.242 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.382 5.252 0.871 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.079 4.877 1.250 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.769 4.044 2.119 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.030 6.653 2.408 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.284 5.557 3.787 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.740 7.272 3.918 1.00 0.00 H new ATOM 237 N SER A 18 4.946 3.330 4.433 1.00 0.00 N ATOM 238 CA SER A 18 5.894 2.242 4.149 1.00 0.00 C ATOM 239 C SER A 18 5.514 0.928 4.844 1.00 0.00 C ATOM 240 O SER A 18 5.778 -0.144 4.301 1.00 0.00 O ATOM 241 CB SER A 18 7.316 2.633 4.558 1.00 0.00 C ATOM 242 OG SER A 18 7.834 3.620 3.692 1.00 0.00 O ATOM 0 H SER A 18 5.371 4.141 4.883 1.00 0.00 H new ATOM 0 HA SER A 18 5.850 2.078 3.072 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.315 3.006 5.582 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.959 1.753 4.540 1.00 0.00 H new ATOM 0 HG SER A 18 8.743 3.857 3.972 1.00 0.00 H new ATOM 248 N ARG A 19 4.853 0.997 6.009 1.00 0.00 N ATOM 249 CA ARG A 19 4.303 -0.156 6.726 1.00 0.00 C ATOM 250 C ARG A 19 3.110 -0.786 5.991 1.00 0.00 C ATOM 251 O ARG A 19 2.892 -1.990 6.107 1.00 0.00 O ATOM 252 CB ARG A 19 3.902 0.293 8.144 1.00 0.00 C ATOM 253 CG ARG A 19 3.732 -0.880 9.115 1.00 0.00 C ATOM 254 CD ARG A 19 5.084 -1.347 9.675 1.00 0.00 C ATOM 255 NE ARG A 19 5.101 -1.243 11.144 1.00 0.00 N ATOM 256 CZ ARG A 19 6.157 -1.070 11.927 1.00 0.00 C ATOM 257 NH1 ARG A 19 7.373 -0.985 11.442 1.00 0.00 N ATOM 258 NH2 ARG A 19 5.992 -0.988 13.226 1.00 0.00 N ATOM 0 H ARG A 19 4.683 1.881 6.489 1.00 0.00 H new ATOM 0 HA ARG A 19 5.069 -0.930 6.781 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.660 0.973 8.532 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.968 0.853 8.092 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.080 -0.582 9.936 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.243 -1.709 8.604 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.271 -2.378 9.376 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.887 -0.742 9.253 1.00 0.00 H new ATOM 0 HE ARG A 19 4.198 -1.312 11.612 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.527 -1.052 10.436 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.165 -0.852 12.071 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.057 -1.057 13.627 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.799 -0.855 13.835 1.00 0.00 H new ATOM 272 N TYR A 20 2.368 0.009 5.214 1.00 0.00 N ATOM 273 CA TYR A 20 1.176 -0.402 4.473 1.00 0.00 C ATOM 274 C TYR A 20 1.510 -0.869 3.054 1.00 0.00 C ATOM 275 O TYR A 20 1.038 -1.913 2.609 1.00 0.00 O ATOM 276 CB TYR A 20 0.199 0.777 4.393 1.00 0.00 C ATOM 277 CG TYR A 20 -1.253 0.402 4.563 1.00 0.00 C ATOM 278 CD1 TYR A 20 -1.814 -0.673 3.843 1.00 0.00 C ATOM 279 CD2 TYR A 20 -2.069 1.199 5.388 1.00 0.00 C ATOM 280 CE1 TYR A 20 -3.183 -0.961 3.962 1.00 0.00 C ATOM 281 CE2 TYR A 20 -3.442 0.927 5.497 1.00 0.00 C ATOM 282 CZ TYR A 20 -3.997 -0.159 4.789 1.00 0.00 C ATOM 283 OH TYR A 20 -5.325 -0.418 4.896 1.00 0.00 O ATOM 0 H TYR A 20 2.592 0.995 5.080 1.00 0.00 H new ATOM 0 HA TYR A 20 0.730 -1.242 5.006 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.465 1.505 5.160 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.323 1.270 3.429 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.190 -1.275 3.199 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.638 2.022 5.939 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.611 -1.793 3.423 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.070 1.546 6.120 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.736 0.229 5.507 1.00 0.00 H new ATOM 293 N TYR A 21 2.364 -0.129 2.340 1.00 0.00 N ATOM 294 CA TYR A 21 2.838 -0.502 1.006 1.00 0.00 C ATOM 295 C TYR A 21 3.488 -1.894 0.978 1.00 0.00 C ATOM 296 O TYR A 21 3.413 -2.601 -0.032 1.00 0.00 O ATOM 297 CB TYR A 21 3.831 0.558 0.498 1.00 0.00 C ATOM 298 CG TYR A 21 3.262 1.562 -0.486 1.00 0.00 C ATOM 299 CD1 TYR A 21 2.452 1.140 -1.560 1.00 0.00 C ATOM 300 CD2 TYR A 21 3.594 2.921 -0.357 1.00 0.00 C ATOM 301 CE1 TYR A 21 1.926 2.082 -2.462 1.00 0.00 C ATOM 302 CE2 TYR A 21 3.080 3.868 -1.264 1.00 0.00 C ATOM 303 CZ TYR A 21 2.227 3.454 -2.305 1.00 0.00 C ATOM 304 OH TYR A 21 1.709 4.371 -3.164 1.00 0.00 O ATOM 0 H TYR A 21 2.749 0.754 2.676 1.00 0.00 H new ATOM 0 HA TYR A 21 1.969 -0.546 0.349 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.228 1.100 1.356 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.671 0.048 0.026 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.235 0.090 -1.690 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.247 3.241 0.442 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.292 1.757 -3.274 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.340 4.911 -1.161 1.00 0.00 H new ATOM 0 HH TYR A 21 2.016 5.266 -2.911 1.00 0.00 H new ATOM 314 N ALA A 22 4.062 -2.309 2.113 1.00 0.00 N ATOM 315 CA ALA A 22 4.634 -3.631 2.340 1.00 0.00 C ATOM 316 C ALA A 22 3.577 -4.724 2.634 1.00 0.00 C ATOM 317 O ALA A 22 3.935 -5.875 2.880 1.00 0.00 O ATOM 318 CB ALA A 22 5.671 -3.495 3.459 1.00 0.00 C ATOM 0 H ALA A 22 4.141 -1.703 2.930 1.00 0.00 H new ATOM 0 HA ALA A 22 5.111 -3.978 1.423 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.122 -4.467 3.657 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.446 -2.791 3.154 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.185 -3.129 4.363 1.00 0.00 H new ATOM 324 N SER A 23 2.281 -4.383 2.576 1.00 0.00 N ATOM 325 CA SER A 23 1.148 -5.291 2.775 1.00 0.00 C ATOM 326 C SER A 23 0.539 -5.751 1.446 1.00 0.00 C ATOM 327 O SER A 23 0.069 -6.885 1.351 1.00 0.00 O ATOM 328 CB SER A 23 0.072 -4.600 3.626 1.00 0.00 C ATOM 329 OG SER A 23 -0.596 -5.545 4.436 1.00 0.00 O ATOM 0 H SER A 23 1.984 -3.427 2.381 1.00 0.00 H new ATOM 0 HA SER A 23 1.521 -6.175 3.291 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.530 -3.834 4.252 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.645 -4.095 2.978 1.00 0.00 H new ATOM 0 HG SER A 23 -1.278 -5.091 4.974 1.00 0.00 H new ATOM 335 N LEU A 24 0.608 -4.915 0.397 1.00 0.00 N ATOM 336 CA LEU A 24 0.180 -5.270 -0.957 1.00 0.00 C ATOM 337 C LEU A 24 0.985 -6.467 -1.468 1.00 0.00 C ATOM 338 O LEU A 24 0.398 -7.432 -1.957 1.00 0.00 O ATOM 339 CB LEU A 24 0.230 -4.025 -1.879 1.00 0.00 C ATOM 340 CG LEU A 24 1.020 -4.140 -3.203 1.00 0.00 C ATOM 341 CD1 LEU A 24 0.383 -5.154 -4.167 1.00 0.00 C ATOM 342 CD2 LEU A 24 1.224 -2.768 -3.855 1.00 0.00 C ATOM 0 H LEU A 24 0.968 -3.963 0.471 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.861 -5.593 -0.952 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.795 -3.748 -2.124 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.655 -3.201 -1.306 1.00 0.00 H new ATOM 0 HG LEU A 24 2.009 -4.527 -2.958 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.970 -5.203 -5.084 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.360 -6.138 -3.698 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.634 -4.842 -4.404 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.783 -2.886 -4.783 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.254 -2.319 -4.070 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.780 -2.122 -3.176 1.00 0.00 H new ATOM 354 N ARG A 25 2.318 -6.429 -1.298 1.00 0.00 N ATOM 355 CA ARG A 25 3.225 -7.514 -1.690 1.00 0.00 C ATOM 356 C ARG A 25 2.915 -8.822 -0.962 1.00 0.00 C ATOM 357 O ARG A 25 3.313 -9.877 -1.439 1.00 0.00 O ATOM 358 CB ARG A 25 4.702 -7.120 -1.465 1.00 0.00 C ATOM 359 CG ARG A 25 5.361 -6.545 -2.728 1.00 0.00 C ATOM 360 CD ARG A 25 5.117 -5.041 -2.876 1.00 0.00 C ATOM 361 NE ARG A 25 5.488 -4.562 -4.219 1.00 0.00 N ATOM 362 CZ ARG A 25 5.426 -3.308 -4.652 1.00 0.00 C ATOM 363 NH1 ARG A 25 5.025 -2.332 -3.868 1.00 0.00 N ATOM 364 NH2 ARG A 25 5.774 -3.015 -5.885 1.00 0.00 N ATOM 0 H ARG A 25 2.798 -5.633 -0.879 1.00 0.00 H new ATOM 0 HA ARG A 25 3.063 -7.680 -2.755 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.759 -6.384 -0.663 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.261 -7.995 -1.135 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.434 -6.735 -2.694 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.973 -7.062 -3.605 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.066 -4.822 -2.688 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.694 -4.502 -2.124 1.00 0.00 H new ATOM 0 HE ARG A 25 5.825 -5.261 -4.880 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.753 -2.530 -2.905 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.986 -1.376 -4.223 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.093 -3.752 -6.514 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.725 -2.051 -6.213 1.00 0.00 H new ATOM 378 N HIS A 26 2.175 -8.755 0.148 1.00 0.00 N ATOM 379 CA HIS A 26 1.738 -9.910 0.911 1.00 0.00 C ATOM 380 C HIS A 26 0.384 -10.409 0.406 1.00 0.00 C ATOM 381 O HIS A 26 0.278 -11.575 0.044 1.00 0.00 O ATOM 382 CB HIS A 26 1.697 -9.546 2.400 1.00 0.00 C ATOM 383 CG HIS A 26 2.068 -10.672 3.332 1.00 0.00 C ATOM 384 ND1 HIS A 26 2.273 -10.517 4.681 1.00 0.00 N ATOM 385 CD2 HIS A 26 2.312 -11.988 3.023 1.00 0.00 C ATOM 386 CE1 HIS A 26 2.636 -11.712 5.178 1.00 0.00 C ATOM 387 NE2 HIS A 26 2.675 -12.638 4.207 1.00 0.00 N ATOM 0 H HIS A 26 1.859 -7.870 0.545 1.00 0.00 H new ATOM 0 HA HIS A 26 2.446 -10.728 0.778 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.373 -8.709 2.575 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.693 -9.202 2.649 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.237 -12.439 2.044 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.865 -11.901 6.216 1.00 0.00 H new ATOM 0 HE2 HIS A 26 2.921 -13.622 4.312 1.00 0.00 H new ATOM 395 N TYR A 27 -0.621 -9.526 0.305 1.00 0.00 N ATOM 396 CA TYR A 27 -1.937 -9.822 -0.274 1.00 0.00 C ATOM 397 C TYR A 27 -1.825 -10.444 -1.675 1.00 0.00 C ATOM 398 O TYR A 27 -2.483 -11.443 -1.956 1.00 0.00 O ATOM 399 CB TYR A 27 -2.782 -8.541 -0.298 1.00 0.00 C ATOM 400 CG TYR A 27 -3.958 -8.583 -1.257 1.00 0.00 C ATOM 401 CD1 TYR A 27 -5.183 -9.158 -0.864 1.00 0.00 C ATOM 402 CD2 TYR A 27 -3.803 -8.081 -2.566 1.00 0.00 C ATOM 403 CE1 TYR A 27 -6.265 -9.202 -1.766 1.00 0.00 C ATOM 404 CE2 TYR A 27 -4.876 -8.134 -3.474 1.00 0.00 C ATOM 405 CZ TYR A 27 -6.113 -8.679 -3.072 1.00 0.00 C ATOM 406 OH TYR A 27 -7.158 -8.675 -3.943 1.00 0.00 O ATOM 0 H TYR A 27 -0.537 -8.563 0.632 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.430 -10.565 0.353 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.156 -8.348 0.708 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.140 -7.702 -0.566 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.293 -9.566 0.130 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.859 -7.655 -2.872 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -7.207 -9.633 -1.461 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.753 -7.757 -4.479 1.00 0.00 H new ATOM 0 HH TYR A 27 -6.874 -8.278 -4.793 1.00 0.00 H new ATOM 416 N LEU A 28 -0.954 -9.902 -2.536 1.00 0.00 N ATOM 417 CA LEU A 28 -0.719 -10.441 -3.879 1.00 0.00 C ATOM 418 C LEU A 28 -0.137 -11.861 -3.836 1.00 0.00 C ATOM 419 O LEU A 28 -0.509 -12.727 -4.635 1.00 0.00 O ATOM 420 CB LEU A 28 0.229 -9.508 -4.659 1.00 0.00 C ATOM 421 CG LEU A 28 -0.461 -8.691 -5.766 1.00 0.00 C ATOM 422 CD1 LEU A 28 0.566 -7.777 -6.457 1.00 0.00 C ATOM 423 CD2 LEU A 28 -1.109 -9.610 -6.809 1.00 0.00 C ATOM 0 H LEU A 28 -0.393 -9.078 -2.320 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.683 -10.496 -4.386 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.703 -8.821 -3.958 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.023 -10.106 -5.106 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.242 -8.087 -5.304 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.072 -7.201 -7.240 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.999 -7.096 -5.724 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.356 -8.385 -6.898 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.589 -9.005 -7.579 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.344 -10.238 -7.265 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.855 -10.240 -6.325 1.00 0.00 H new ATOM 435 N ASN A 29 0.778 -12.100 -2.891 1.00 0.00 N ATOM 436 CA ASN A 29 1.327 -13.420 -2.621 1.00 0.00 C ATOM 437 C ASN A 29 0.331 -14.336 -1.907 1.00 0.00 C ATOM 438 O ASN A 29 0.570 -15.531 -1.896 1.00 0.00 O ATOM 439 CB ASN A 29 2.605 -13.308 -1.776 1.00 0.00 C ATOM 440 CG ASN A 29 3.730 -14.174 -2.315 1.00 0.00 C ATOM 441 OD1 ASN A 29 4.516 -13.763 -3.152 1.00 0.00 O ATOM 442 ND2 ASN A 29 3.836 -15.408 -1.874 1.00 0.00 N ATOM 0 H ASN A 29 1.158 -11.370 -2.289 1.00 0.00 H new ATOM 0 HA ASN A 29 1.556 -13.865 -3.590 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.931 -12.268 -1.750 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.385 -13.599 -0.749 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.573 -16.016 -2.232 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.182 -15.757 -1.174 1.00 0.00 H new ATOM 449 N LEU A 30 -0.736 -13.799 -1.302 1.00 0.00 N ATOM 450 CA LEU A 30 -1.833 -14.534 -0.669 1.00 0.00 C ATOM 451 C LEU A 30 -2.963 -14.886 -1.646 1.00 0.00 C ATOM 452 O LEU A 30 -3.856 -15.651 -1.295 1.00 0.00 O ATOM 453 CB LEU A 30 -2.379 -13.733 0.537 1.00 0.00 C ATOM 454 CG LEU A 30 -1.957 -14.333 1.887 1.00 0.00 C ATOM 455 CD1 LEU A 30 -2.384 -13.411 3.035 1.00 0.00 C ATOM 456 CD2 LEU A 30 -2.571 -15.720 2.132 1.00 0.00 C ATOM 0 H LEU A 30 -0.862 -12.789 -1.239 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.425 -15.483 -0.321 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.025 -12.704 0.475 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.467 -13.700 0.483 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.872 -14.435 1.853 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.079 -13.848 3.986 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.910 -12.437 2.915 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.467 -13.291 3.022 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.241 -16.098 3.099 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.658 -15.643 2.124 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.250 -16.404 1.346 1.00 0.00 H new ATOM 468 N VAL A 31 -2.905 -14.358 -2.872 1.00 0.00 N ATOM 469 CA VAL A 31 -3.853 -14.625 -3.962 1.00 0.00 C ATOM 470 C VAL A 31 -3.283 -15.630 -4.971 1.00 0.00 C ATOM 471 O VAL A 31 -4.025 -16.217 -5.753 1.00 0.00 O ATOM 472 CB VAL A 31 -4.240 -13.272 -4.604 1.00 0.00 C ATOM 473 CG1 VAL A 31 -4.848 -13.382 -6.008 1.00 0.00 C ATOM 474 CG2 VAL A 31 -5.226 -12.524 -3.689 1.00 0.00 C ATOM 0 H VAL A 31 -2.168 -13.707 -3.145 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.755 -15.097 -3.573 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.304 -12.724 -4.716 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.088 -12.386 -6.379 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.131 -13.856 -6.679 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.757 -13.982 -5.965 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.495 -11.572 -4.146 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.123 -13.127 -3.551 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.758 -12.343 -2.721 1.00 0.00 H new ATOM 484 N THR A 32 -1.971 -15.879 -4.932 1.00 0.00 N ATOM 485 CA THR A 32 -1.266 -16.761 -5.872 1.00 0.00 C ATOM 486 C THR A 32 -0.205 -17.559 -5.108 1.00 0.00 C ATOM 487 O THR A 32 -0.016 -17.284 -3.933 1.00 0.00 O ATOM 488 CB THR A 32 -0.639 -15.928 -7.010 1.00 0.00 C ATOM 489 OG1 THR A 32 -1.378 -14.768 -7.331 1.00 0.00 O ATOM 490 CG2 THR A 32 -0.474 -16.763 -8.284 1.00 0.00 C ATOM 0 H THR A 32 -1.355 -15.465 -4.232 1.00 0.00 H new ATOM 0 HA THR A 32 -1.967 -17.462 -6.326 1.00 0.00 H new ATOM 0 HB THR A 32 0.334 -15.616 -6.630 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.929 -14.284 -8.056 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.030 -16.148 -9.067 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.175 -17.615 -8.079 1.00 0.00 H new ATOM 0 HG23 THR A 32 -1.449 -17.121 -8.613 1.00 0.00 H new ATOM 498 N ARG A 33 0.528 -18.506 -5.728 1.00 0.00 N ATOM 499 CA ARG A 33 1.613 -19.310 -5.096 1.00 0.00 C ATOM 500 C ARG A 33 1.315 -19.806 -3.661 1.00 0.00 C ATOM 501 O ARG A 33 2.219 -19.963 -2.843 1.00 0.00 O ATOM 502 CB ARG A 33 2.977 -18.588 -5.178 1.00 0.00 C ATOM 503 CG ARG A 33 3.053 -17.259 -4.407 1.00 0.00 C ATOM 504 CD ARG A 33 2.556 -16.080 -5.254 1.00 0.00 C ATOM 505 NE ARG A 33 3.626 -15.122 -5.547 1.00 0.00 N ATOM 506 CZ ARG A 33 3.499 -13.897 -6.037 1.00 0.00 C ATOM 507 NH1 ARG A 33 2.332 -13.384 -6.356 1.00 0.00 N ATOM 508 NH2 ARG A 33 4.571 -13.160 -6.194 1.00 0.00 N ATOM 0 H ARG A 33 0.384 -18.745 -6.709 1.00 0.00 H new ATOM 0 HA ARG A 33 1.663 -20.220 -5.694 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.749 -19.257 -4.798 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.208 -18.397 -6.226 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.455 -17.331 -3.498 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.082 -17.076 -4.098 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.140 -16.456 -6.189 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.748 -15.571 -4.728 1.00 0.00 H new ATOM 0 HE ARG A 33 4.577 -15.434 -5.351 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.482 -13.933 -6.229 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.276 -12.437 -6.730 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.487 -13.531 -5.940 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.490 -12.215 -6.570 1.00 0.00 H new ATOM 522 N GLN A 34 0.040 -20.051 -3.374 1.00 0.00 N ATOM 523 CA GLN A 34 -0.515 -20.372 -2.068 1.00 0.00 C ATOM 524 C GLN A 34 -1.488 -21.511 -2.282 1.00 0.00 C ATOM 525 O GLN A 34 -2.630 -21.288 -2.674 1.00 0.00 O ATOM 526 CB GLN A 34 -1.208 -19.147 -1.443 1.00 0.00 C ATOM 527 CG GLN A 34 -0.265 -18.392 -0.493 1.00 0.00 C ATOM 528 CD GLN A 34 -0.595 -18.509 0.992 1.00 0.00 C ATOM 529 OE1 GLN A 34 -1.431 -19.275 1.447 1.00 0.00 O ATOM 530 NE2 GLN A 34 0.069 -17.721 1.815 1.00 0.00 N ATOM 0 H GLN A 34 -0.679 -20.028 -4.098 1.00 0.00 H new ATOM 0 HA GLN A 34 0.270 -20.663 -1.370 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.545 -18.476 -2.233 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.095 -19.468 -0.898 1.00 0.00 H new ATOM 0 HG2 GLN A 34 0.750 -18.757 -0.651 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.271 -17.337 -0.766 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.770 -17.076 1.450 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.118 -17.756 2.817 1.00 0.00 H new ATOM 539 N ARG A 35 -0.993 -22.734 -2.058 1.00 0.00 N ATOM 540 CA ARG A 35 -1.770 -23.967 -2.178 1.00 0.00 C ATOM 541 C ARG A 35 -2.276 -24.189 -3.614 1.00 0.00 C ATOM 542 O ARG A 35 -3.423 -23.917 -3.956 1.00 0.00 O ATOM 543 CB ARG A 35 -2.887 -23.969 -1.104 1.00 0.00 C ATOM 544 CG ARG A 35 -2.558 -24.910 0.050 1.00 0.00 C ATOM 545 CD ARG A 35 -2.786 -26.357 -0.392 1.00 0.00 C ATOM 546 NE ARG A 35 -2.269 -27.299 0.609 1.00 0.00 N ATOM 547 CZ ARG A 35 -2.473 -28.608 0.631 1.00 0.00 C ATOM 548 NH1 ARG A 35 -3.228 -29.205 -0.264 1.00 0.00 N ATOM 549 NH2 ARG A 35 -1.917 -29.338 1.571 1.00 0.00 N ATOM 0 H ARG A 35 -0.024 -22.894 -1.784 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.130 -24.828 -1.983 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.025 -22.958 -0.721 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.830 -24.269 -1.561 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.523 -24.772 0.362 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.184 -24.679 0.912 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.851 -26.531 -0.545 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.294 -26.531 -1.349 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.698 -26.908 1.359 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.675 -28.659 -1.000 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.367 -30.215 -0.222 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.331 -28.897 2.280 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.071 -30.346 1.592 1.00 0.00 H new ATOM 563 N TYR A 36 -1.379 -24.715 -4.451 1.00 0.00 N ATOM 564 CA TYR A 36 -1.631 -25.004 -5.864 1.00 0.00 C ATOM 565 C TYR A 36 -1.606 -26.515 -6.135 1.00 0.00 C ATOM 566 O TYR A 36 -2.549 -27.089 -6.657 1.00 0.00 O ATOM 567 CB TYR A 36 -0.609 -24.243 -6.728 1.00 0.00 C ATOM 568 CG TYR A 36 -1.236 -23.380 -7.803 1.00 0.00 C ATOM 569 CD1 TYR A 36 -1.570 -22.042 -7.517 1.00 0.00 C ATOM 570 CD2 TYR A 36 -1.473 -23.912 -9.085 1.00 0.00 C ATOM 571 CE1 TYR A 36 -2.107 -21.222 -8.526 1.00 0.00 C ATOM 572 CE2 TYR A 36 -1.999 -23.092 -10.102 1.00 0.00 C ATOM 573 CZ TYR A 36 -2.302 -21.739 -9.824 1.00 0.00 C ATOM 574 OH TYR A 36 -2.754 -20.912 -10.804 1.00 0.00 O ATOM 0 H TYR A 36 -0.433 -24.958 -4.157 1.00 0.00 H new ATOM 0 HA TYR A 36 -2.631 -24.661 -6.131 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.002 -23.614 -6.081 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.062 -24.962 -7.198 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.414 -21.646 -6.524 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -1.251 -24.949 -9.288 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.370 -20.198 -8.307 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.170 -23.495 -11.089 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.837 -21.413 -11.642 1.00 0.00 H new HETATM 584 N NH2 A 37 -0.538 -27.208 -5.769 1.00 0.00 N TER 587 NH2 A 37