USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=11 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= 0.171 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 156:sc= 2.34 (180deg=1.13) 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= -0.334 X(o=-0.33,f=-0.069) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0404 X(o=-0.04,f=-0.51) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00303 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -12.384 -1.710 0.629 1.00 0.00 N ATOM 2 CA TYR A 1 -12.488 -2.336 -0.712 1.00 0.00 C ATOM 3 C TYR A 1 -11.306 -3.292 -0.926 1.00 0.00 C ATOM 4 O TYR A 1 -10.351 -3.181 -0.160 1.00 0.00 O ATOM 5 CB TYR A 1 -12.571 -1.260 -1.810 1.00 0.00 C ATOM 6 CG TYR A 1 -14.002 -0.927 -2.201 1.00 0.00 C ATOM 7 CD1 TYR A 1 -14.828 -0.187 -1.328 1.00 0.00 C ATOM 8 CD2 TYR A 1 -14.518 -1.369 -3.437 1.00 0.00 C ATOM 9 CE1 TYR A 1 -16.165 0.087 -1.678 1.00 0.00 C ATOM 10 CE2 TYR A 1 -15.849 -1.086 -3.797 1.00 0.00 C ATOM 11 CZ TYR A 1 -16.680 -0.365 -2.914 1.00 0.00 C ATOM 12 OH TYR A 1 -17.971 -0.113 -3.262 1.00 0.00 O ATOM 0 H1 TYR A 1 -13.145 -2.070 1.240 1.00 0.00 H new ATOM 0 H2 TYR A 1 -11.462 -1.943 1.050 1.00 0.00 H new ATOM 0 H3 TYR A 1 -12.472 -0.678 0.538 1.00 0.00 H new ATOM 0 HA TYR A 1 -13.407 -2.919 -0.772 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -12.074 -0.354 -1.463 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -12.029 -1.604 -2.691 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -14.434 0.171 -0.388 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -13.887 -1.929 -4.112 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -16.797 0.643 -1.001 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -16.234 -1.421 -4.749 1.00 0.00 H new ATOM 0 HH TYR A 1 -18.153 -0.497 -4.145 1.00 0.00 H new ATOM 24 N PRO A 2 -11.369 -4.233 -1.894 1.00 0.00 N ATOM 25 CA PRO A 2 -10.231 -5.064 -2.296 1.00 0.00 C ATOM 26 C PRO A 2 -9.189 -4.262 -3.100 1.00 0.00 C ATOM 27 O PRO A 2 -9.381 -3.072 -3.354 1.00 0.00 O ATOM 28 CB PRO A 2 -10.835 -6.207 -3.122 1.00 0.00 C ATOM 29 CG PRO A 2 -12.134 -5.640 -3.691 1.00 0.00 C ATOM 30 CD PRO A 2 -12.500 -4.465 -2.783 1.00 0.00 C ATOM 0 HA PRO A 2 -9.687 -5.441 -1.430 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.159 -6.519 -3.918 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.025 -7.084 -2.503 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -12.001 -5.312 -4.722 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -12.922 -6.393 -3.695 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -12.712 -3.574 -3.374 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.400 -4.689 -2.209 1.00 0.00 H new ATOM 38 N ALA A 3 -8.105 -4.945 -3.511 1.00 0.00 N ATOM 39 CA ALA A 3 -6.868 -4.377 -4.071 1.00 0.00 C ATOM 40 C ALA A 3 -6.069 -3.637 -2.988 1.00 0.00 C ATOM 41 O ALA A 3 -6.556 -3.530 -1.867 1.00 0.00 O ATOM 42 CB ALA A 3 -7.181 -3.509 -5.302 1.00 0.00 C ATOM 0 H ALA A 3 -8.068 -5.963 -3.458 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.226 -5.186 -4.421 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.254 -3.098 -5.702 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.666 -4.119 -6.064 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.845 -2.694 -5.013 1.00 0.00 H new ATOM 48 N LYS A 4 -4.853 -3.153 -3.307 1.00 0.00 N ATOM 49 CA LYS A 4 -4.010 -2.331 -2.412 1.00 0.00 C ATOM 50 C LYS A 4 -4.874 -1.270 -1.713 1.00 0.00 C ATOM 51 O LYS A 4 -5.245 -0.292 -2.366 1.00 0.00 O ATOM 52 CB LYS A 4 -2.826 -1.702 -3.176 1.00 0.00 C ATOM 53 CG LYS A 4 -1.970 -0.713 -2.344 1.00 0.00 C ATOM 54 CD LYS A 4 -2.329 0.779 -2.530 1.00 0.00 C ATOM 55 CE LYS A 4 -1.161 1.718 -2.188 1.00 0.00 C ATOM 56 NZ LYS A 4 -0.833 1.748 -0.741 1.00 0.00 N ATOM 0 H LYS A 4 -4.418 -3.325 -4.214 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.577 -2.975 -1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.181 -2.501 -3.541 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.212 -1.180 -4.051 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.072 -0.967 -1.289 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.921 -0.854 -2.606 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.636 0.949 -3.562 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.183 1.024 -1.899 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.278 1.406 -2.747 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.407 2.727 -2.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.156 2.043 -0.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.459 2.423 -0.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.966 0.800 -0.335 1.00 0.00 H new ATOM 70 N PRO A 5 -5.239 -1.465 -0.431 1.00 0.00 N ATOM 71 CA PRO A 5 -6.025 -0.482 0.284 1.00 0.00 C ATOM 72 C PRO A 5 -5.127 0.694 0.674 1.00 0.00 C ATOM 73 O PRO A 5 -3.898 0.579 0.695 1.00 0.00 O ATOM 74 CB PRO A 5 -6.620 -1.224 1.484 1.00 0.00 C ATOM 75 CG PRO A 5 -5.722 -2.445 1.707 1.00 0.00 C ATOM 76 CD PRO A 5 -4.873 -2.575 0.444 1.00 0.00 C ATOM 0 HA PRO A 5 -6.832 -0.052 -0.309 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.639 -0.586 2.368 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.649 -1.526 1.286 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.094 -2.313 2.588 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.317 -3.343 1.872 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.811 -2.540 0.688 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.056 -3.530 -0.048 1.00 0.00 H new ATOM 84 N GLU A 6 -5.756 1.822 1.001 1.00 0.00 N ATOM 85 CA GLU A 6 -5.127 3.053 1.468 1.00 0.00 C ATOM 86 C GLU A 6 -6.233 4.014 1.911 1.00 0.00 C ATOM 87 O GLU A 6 -7.262 4.111 1.243 1.00 0.00 O ATOM 88 CB GLU A 6 -4.306 3.679 0.328 1.00 0.00 C ATOM 89 CG GLU A 6 -3.417 4.830 0.798 1.00 0.00 C ATOM 90 CD GLU A 6 -2.279 4.270 1.649 1.00 0.00 C ATOM 91 OE1 GLU A 6 -1.378 3.632 1.045 1.00 0.00 O ATOM 92 OE2 GLU A 6 -2.384 4.409 2.886 1.00 0.00 O ATOM 0 H GLU A 6 -6.771 1.904 0.944 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.457 2.846 2.302 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.684 2.910 -0.130 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.984 4.042 -0.444 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.015 5.368 -0.060 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.002 5.545 1.377 1.00 0.00 H new ATOM 99 N ALA A 7 -6.027 4.701 3.034 1.00 0.00 N ATOM 100 CA ALA A 7 -6.920 5.752 3.534 1.00 0.00 C ATOM 101 C ALA A 7 -6.235 6.527 4.677 1.00 0.00 C ATOM 102 O ALA A 7 -6.415 6.170 5.843 1.00 0.00 O ATOM 103 CB ALA A 7 -8.269 5.154 3.975 1.00 0.00 C ATOM 0 H ALA A 7 -5.219 4.541 3.636 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.128 6.457 2.729 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.917 5.950 4.343 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.744 4.662 3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.102 4.426 4.769 1.00 0.00 H new ATOM 109 N PRO A 8 -5.433 7.565 4.368 1.00 0.00 N ATOM 110 CA PRO A 8 -4.773 8.368 5.386 1.00 0.00 C ATOM 111 C PRO A 8 -5.779 9.255 6.129 1.00 0.00 C ATOM 112 O PRO A 8 -6.649 9.888 5.527 1.00 0.00 O ATOM 113 CB PRO A 8 -3.707 9.185 4.657 1.00 0.00 C ATOM 114 CG PRO A 8 -4.153 9.222 3.193 1.00 0.00 C ATOM 115 CD PRO A 8 -5.169 8.090 3.037 1.00 0.00 C ATOM 0 HA PRO A 8 -4.315 7.745 6.154 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.632 10.191 5.070 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.724 8.725 4.757 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.600 10.185 2.945 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.305 9.081 2.522 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.087 8.457 2.579 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.778 7.309 2.385 1.00 0.00 H new ATOM 123 N GLY A 9 -5.619 9.313 7.452 1.00 0.00 N ATOM 124 CA GLY A 9 -6.452 10.093 8.365 1.00 0.00 C ATOM 125 C GLY A 9 -5.619 11.046 9.222 1.00 0.00 C ATOM 126 O GLY A 9 -4.702 11.701 8.732 1.00 0.00 O ATOM 0 H GLY A 9 -4.880 8.800 7.933 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.182 10.664 7.792 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.012 9.418 9.012 1.00 0.00 H new ATOM 130 N GLU A 10 -5.947 11.126 10.513 1.00 0.00 N ATOM 131 CA GLU A 10 -5.258 11.969 11.499 1.00 0.00 C ATOM 132 C GLU A 10 -4.189 11.212 12.317 1.00 0.00 C ATOM 133 O GLU A 10 -3.738 11.714 13.341 1.00 0.00 O ATOM 134 CB GLU A 10 -6.297 12.690 12.384 1.00 0.00 C ATOM 135 CG GLU A 10 -7.176 11.733 13.216 1.00 0.00 C ATOM 136 CD GLU A 10 -8.013 12.432 14.303 1.00 0.00 C ATOM 137 OE1 GLU A 10 -8.463 13.572 14.043 1.00 0.00 O ATOM 138 OE2 GLU A 10 -8.232 11.794 15.366 1.00 0.00 O ATOM 0 H GLU A 10 -6.719 10.594 10.915 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.690 12.723 10.954 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.777 13.370 13.059 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.940 13.300 11.750 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.847 11.197 12.545 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.536 10.988 13.689 1.00 0.00 H new ATOM 145 N ASP A 11 -3.783 10.011 11.876 1.00 0.00 N ATOM 146 CA ASP A 11 -2.872 9.123 12.612 1.00 0.00 C ATOM 147 C ASP A 11 -2.026 8.269 11.649 1.00 0.00 C ATOM 148 O ASP A 11 -2.148 7.051 11.593 1.00 0.00 O ATOM 149 CB ASP A 11 -3.683 8.275 13.614 1.00 0.00 C ATOM 150 CG ASP A 11 -2.834 7.827 14.811 1.00 0.00 C ATOM 151 OD1 ASP A 11 -2.608 8.685 15.695 1.00 0.00 O ATOM 152 OD2 ASP A 11 -2.450 6.637 14.866 1.00 0.00 O ATOM 0 H ASP A 11 -4.085 9.624 10.982 1.00 0.00 H new ATOM 0 HA ASP A 11 -2.160 9.720 13.181 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.535 8.853 13.971 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.083 7.398 13.105 1.00 0.00 H new ATOM 157 N ALA A 12 -1.190 8.925 10.838 1.00 0.00 N ATOM 158 CA ALA A 12 -0.291 8.287 9.879 1.00 0.00 C ATOM 159 C ALA A 12 0.751 9.302 9.391 1.00 0.00 C ATOM 160 O ALA A 12 0.444 10.476 9.177 1.00 0.00 O ATOM 161 CB ALA A 12 -1.104 7.708 8.707 1.00 0.00 C ATOM 0 H ALA A 12 -1.120 9.943 10.833 1.00 0.00 H new ATOM 0 HA ALA A 12 0.238 7.465 10.361 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.429 7.234 7.995 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.811 6.969 9.084 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.649 8.511 8.210 1.00 0.00 H new ATOM 167 N SER A 13 1.989 8.838 9.203 1.00 0.00 N ATOM 168 CA SER A 13 3.101 9.606 8.636 1.00 0.00 C ATOM 169 C SER A 13 3.642 8.902 7.384 1.00 0.00 C ATOM 170 O SER A 13 3.143 7.848 6.986 1.00 0.00 O ATOM 171 CB SER A 13 4.194 9.813 9.706 1.00 0.00 C ATOM 172 OG SER A 13 4.364 11.182 10.024 1.00 0.00 O ATOM 0 H SER A 13 2.254 7.884 9.450 1.00 0.00 H new ATOM 0 HA SER A 13 2.750 10.591 8.329 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.930 9.260 10.608 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.138 9.403 9.346 1.00 0.00 H new ATOM 0 HG SER A 13 5.062 11.275 10.705 1.00 0.00 H new ATOM 178 N ALA A 14 4.713 9.451 6.795 1.00 0.00 N ATOM 179 CA ALA A 14 5.456 8.821 5.704 1.00 0.00 C ATOM 180 C ALA A 14 5.885 7.364 6.015 1.00 0.00 C ATOM 181 O ALA A 14 6.031 6.563 5.093 1.00 0.00 O ATOM 182 CB ALA A 14 6.652 9.726 5.360 1.00 0.00 C ATOM 0 H ALA A 14 5.090 10.358 7.070 1.00 0.00 H new ATOM 0 HA ALA A 14 4.802 8.726 4.837 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.225 9.279 4.547 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.289 10.707 5.052 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.290 9.834 6.237 1.00 0.00 H new ATOM 188 N GLU A 15 6.017 7.008 7.301 1.00 0.00 N ATOM 189 CA GLU A 15 6.387 5.669 7.764 1.00 0.00 C ATOM 190 C GLU A 15 5.233 4.658 7.712 1.00 0.00 C ATOM 191 O GLU A 15 5.401 3.560 7.179 1.00 0.00 O ATOM 192 CB GLU A 15 6.924 5.749 9.205 1.00 0.00 C ATOM 193 CG GLU A 15 8.125 4.810 9.386 1.00 0.00 C ATOM 194 CD GLU A 15 9.442 5.442 8.901 1.00 0.00 C ATOM 195 OE1 GLU A 15 9.424 6.097 7.836 1.00 0.00 O ATOM 196 OE2 GLU A 15 10.472 5.239 9.579 1.00 0.00 O ATOM 0 H GLU A 15 5.864 7.664 8.067 1.00 0.00 H new ATOM 0 HA GLU A 15 7.154 5.309 7.079 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.219 6.773 9.433 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.136 5.480 9.908 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.219 4.544 10.439 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.945 3.885 8.838 1.00 0.00 H new ATOM 203 N GLU A 16 4.057 5.032 8.241 1.00 0.00 N ATOM 204 CA GLU A 16 2.828 4.227 8.169 1.00 0.00 C ATOM 205 C GLU A 16 2.545 3.821 6.722 1.00 0.00 C ATOM 206 O GLU A 16 2.166 2.683 6.466 1.00 0.00 O ATOM 207 CB GLU A 16 1.641 5.009 8.770 1.00 0.00 C ATOM 208 CG GLU A 16 1.270 4.540 10.189 1.00 0.00 C ATOM 209 CD GLU A 16 0.055 3.604 10.167 1.00 0.00 C ATOM 210 OE1 GLU A 16 -1.045 4.110 9.856 1.00 0.00 O ATOM 211 OE2 GLU A 16 0.253 2.393 10.417 1.00 0.00 O ATOM 0 H GLU A 16 3.932 5.914 8.737 1.00 0.00 H new ATOM 0 HA GLU A 16 2.965 3.318 8.755 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.888 6.070 8.797 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.774 4.900 8.119 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.120 4.026 10.638 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.054 5.405 10.815 1.00 0.00 H new ATOM 218 N LEU A 17 2.842 4.712 5.769 1.00 0.00 N ATOM 219 CA LEU A 17 2.757 4.435 4.343 1.00 0.00 C ATOM 220 C LEU A 17 3.656 3.280 3.899 1.00 0.00 C ATOM 221 O LEU A 17 3.154 2.354 3.267 1.00 0.00 O ATOM 222 CB LEU A 17 3.058 5.719 3.557 1.00 0.00 C ATOM 223 CG LEU A 17 2.099 5.923 2.376 1.00 0.00 C ATOM 224 CD1 LEU A 17 0.641 6.040 2.837 1.00 0.00 C ATOM 225 CD2 LEU A 17 2.493 7.198 1.633 1.00 0.00 C ATOM 0 H LEU A 17 3.153 5.661 5.978 1.00 0.00 H new ATOM 0 HA LEU A 17 1.740 4.107 4.128 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.991 6.576 4.227 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.083 5.683 3.187 1.00 0.00 H new ATOM 0 HG LEU A 17 2.175 5.053 1.724 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.004 6.183 1.970 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.350 5.128 3.359 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.539 6.891 3.510 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.818 7.352 0.792 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.428 8.049 2.311 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.515 7.104 1.265 1.00 0.00 H new ATOM 237 N SER A 18 4.952 3.296 4.239 1.00 0.00 N ATOM 238 CA SER A 18 5.854 2.162 3.992 1.00 0.00 C ATOM 239 C SER A 18 5.324 0.878 4.631 1.00 0.00 C ATOM 240 O SER A 18 5.333 -0.171 3.988 1.00 0.00 O ATOM 241 CB SER A 18 7.271 2.466 4.500 1.00 0.00 C ATOM 242 OG SER A 18 8.025 3.057 3.461 1.00 0.00 O ATOM 0 H SER A 18 5.403 4.091 4.691 1.00 0.00 H new ATOM 0 HA SER A 18 5.898 2.009 2.914 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.226 3.137 5.358 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.753 1.548 4.838 1.00 0.00 H new ATOM 0 HG SER A 18 8.929 3.253 3.784 1.00 0.00 H new ATOM 248 N ARG A 19 4.794 0.961 5.862 1.00 0.00 N ATOM 249 CA ARG A 19 4.172 -0.180 6.548 1.00 0.00 C ATOM 250 C ARG A 19 2.939 -0.726 5.805 1.00 0.00 C ATOM 251 O ARG A 19 2.661 -1.920 5.888 1.00 0.00 O ATOM 252 CB ARG A 19 3.840 0.222 7.999 1.00 0.00 C ATOM 253 CG ARG A 19 3.642 -0.978 8.934 1.00 0.00 C ATOM 254 CD ARG A 19 4.967 -1.707 9.212 1.00 0.00 C ATOM 255 NE ARG A 19 4.773 -2.865 10.099 1.00 0.00 N ATOM 256 CZ ARG A 19 4.580 -2.838 11.410 1.00 0.00 C ATOM 257 NH1 ARG A 19 4.583 -1.715 12.093 1.00 0.00 N ATOM 258 NH2 ARG A 19 4.369 -3.959 12.060 1.00 0.00 N ATOM 0 H ARG A 19 4.785 1.822 6.409 1.00 0.00 H new ATOM 0 HA ARG A 19 4.887 -1.003 6.558 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.644 0.847 8.388 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.934 0.829 8.002 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.209 -0.639 9.875 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.931 -1.673 8.488 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.405 -2.039 8.271 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.675 -1.014 9.667 1.00 0.00 H new ATOM 0 HE ARG A 19 4.789 -3.785 9.659 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.737 -0.827 11.615 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.431 -1.731 13.101 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.354 -4.846 11.556 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.220 -3.943 13.069 1.00 0.00 H new ATOM 272 N TYR A 20 2.242 0.127 5.048 1.00 0.00 N ATOM 273 CA TYR A 20 1.034 -0.177 4.279 1.00 0.00 C ATOM 274 C TYR A 20 1.336 -0.691 2.866 1.00 0.00 C ATOM 275 O TYR A 20 0.848 -1.743 2.454 1.00 0.00 O ATOM 276 CB TYR A 20 0.170 1.093 4.203 1.00 0.00 C ATOM 277 CG TYR A 20 -1.276 0.852 4.552 1.00 0.00 C ATOM 278 CD1 TYR A 20 -1.632 0.633 5.896 1.00 0.00 C ATOM 279 CD2 TYR A 20 -2.262 0.878 3.550 1.00 0.00 C ATOM 280 CE1 TYR A 20 -2.982 0.460 6.251 1.00 0.00 C ATOM 281 CE2 TYR A 20 -3.611 0.699 3.905 1.00 0.00 C ATOM 282 CZ TYR A 20 -3.976 0.512 5.254 1.00 0.00 C ATOM 283 OH TYR A 20 -5.290 0.431 5.598 1.00 0.00 O ATOM 0 H TYR A 20 2.523 1.103 4.951 1.00 0.00 H new ATOM 0 HA TYR A 20 0.505 -0.980 4.791 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.579 1.844 4.879 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.230 1.505 3.196 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.866 0.598 6.657 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.986 1.034 2.518 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.255 0.288 7.282 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.372 0.705 3.139 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.843 0.484 4.791 1.00 0.00 H new ATOM 293 N TYR A 21 2.169 0.036 2.115 1.00 0.00 N ATOM 294 CA TYR A 21 2.652 -0.347 0.788 1.00 0.00 C ATOM 295 C TYR A 21 3.337 -1.720 0.811 1.00 0.00 C ATOM 296 O TYR A 21 3.143 -2.518 -0.109 1.00 0.00 O ATOM 297 CB TYR A 21 3.585 0.750 0.251 1.00 0.00 C ATOM 298 CG TYR A 21 2.904 1.722 -0.692 1.00 0.00 C ATOM 299 CD1 TYR A 21 2.216 2.846 -0.195 1.00 0.00 C ATOM 300 CD2 TYR A 21 2.971 1.497 -2.081 1.00 0.00 C ATOM 301 CE1 TYR A 21 1.632 3.767 -1.087 1.00 0.00 C ATOM 302 CE2 TYR A 21 2.392 2.414 -2.977 1.00 0.00 C ATOM 303 CZ TYR A 21 1.736 3.562 -2.481 1.00 0.00 C ATOM 304 OH TYR A 21 1.184 4.455 -3.343 1.00 0.00 O ATOM 0 H TYR A 21 2.536 0.936 2.425 1.00 0.00 H new ATOM 0 HA TYR A 21 1.801 -0.442 0.114 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.001 1.305 1.092 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.422 0.281 -0.267 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.136 3.002 0.871 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.469 0.617 -2.460 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.105 4.629 -0.705 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.449 2.240 -4.041 1.00 0.00 H new ATOM 0 HH TYR A 21 1.348 4.164 -4.264 1.00 0.00 H new ATOM 314 N ALA A 22 4.044 -2.039 1.902 1.00 0.00 N ATOM 315 CA ALA A 22 4.645 -3.349 2.135 1.00 0.00 C ATOM 316 C ALA A 22 3.629 -4.466 2.470 1.00 0.00 C ATOM 317 O ALA A 22 4.035 -5.607 2.686 1.00 0.00 O ATOM 318 CB ALA A 22 5.713 -3.188 3.223 1.00 0.00 C ATOM 0 H ALA A 22 4.215 -1.378 2.660 1.00 0.00 H new ATOM 0 HA ALA A 22 5.097 -3.689 1.203 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.181 -4.153 3.419 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.470 -2.479 2.888 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.249 -2.817 4.137 1.00 0.00 H new ATOM 324 N SER A 23 2.318 -4.174 2.488 1.00 0.00 N ATOM 325 CA SER A 23 1.243 -5.148 2.722 1.00 0.00 C ATOM 326 C SER A 23 0.671 -5.708 1.409 1.00 0.00 C ATOM 327 O SER A 23 0.306 -6.883 1.343 1.00 0.00 O ATOM 328 CB SER A 23 0.139 -4.480 3.556 1.00 0.00 C ATOM 329 OG SER A 23 -0.574 -5.439 4.311 1.00 0.00 O ATOM 0 H SER A 23 1.969 -3.228 2.336 1.00 0.00 H new ATOM 0 HA SER A 23 1.658 -5.996 3.266 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.580 -3.740 4.224 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.547 -3.947 2.898 1.00 0.00 H new ATOM 0 HG SER A 23 -1.270 -4.991 4.835 1.00 0.00 H new ATOM 335 N LEU A 24 0.647 -4.895 0.339 1.00 0.00 N ATOM 336 CA LEU A 24 0.242 -5.307 -1.012 1.00 0.00 C ATOM 337 C LEU A 24 1.164 -6.414 -1.532 1.00 0.00 C ATOM 338 O LEU A 24 0.678 -7.446 -1.996 1.00 0.00 O ATOM 339 CB LEU A 24 0.156 -4.062 -1.934 1.00 0.00 C ATOM 340 CG LEU A 24 0.818 -4.140 -3.333 1.00 0.00 C ATOM 341 CD1 LEU A 24 0.001 -4.985 -4.317 1.00 0.00 C ATOM 342 CD2 LEU A 24 1.052 -2.748 -3.938 1.00 0.00 C ATOM 0 H LEU A 24 0.915 -3.912 0.393 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.756 -5.744 -0.995 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.898 -3.826 -2.077 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.601 -3.222 -1.401 1.00 0.00 H new ATOM 0 HG LEU A 24 1.782 -4.624 -3.174 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.506 -5.009 -5.283 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.095 -6.000 -3.932 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.990 -4.547 -4.437 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.518 -2.851 -4.918 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.098 -2.231 -4.042 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.707 -2.172 -3.284 1.00 0.00 H new ATOM 354 N ARG A 25 2.490 -6.232 -1.404 1.00 0.00 N ATOM 355 CA ARG A 25 3.497 -7.211 -1.842 1.00 0.00 C ATOM 356 C ARG A 25 3.336 -8.560 -1.123 1.00 0.00 C ATOM 357 O ARG A 25 3.767 -9.585 -1.642 1.00 0.00 O ATOM 358 CB ARG A 25 4.906 -6.629 -1.612 1.00 0.00 C ATOM 359 CG ARG A 25 6.009 -7.319 -2.441 1.00 0.00 C ATOM 360 CD ARG A 25 6.165 -6.715 -3.847 1.00 0.00 C ATOM 361 NE ARG A 25 5.816 -7.665 -4.922 1.00 0.00 N ATOM 362 CZ ARG A 25 5.712 -7.379 -6.216 1.00 0.00 C ATOM 363 NH1 ARG A 25 5.900 -6.158 -6.665 1.00 0.00 N ATOM 364 NH2 ARG A 25 5.420 -8.324 -7.081 1.00 0.00 N ATOM 0 H ARG A 25 2.895 -5.393 -0.989 1.00 0.00 H new ATOM 0 HA ARG A 25 3.352 -7.403 -2.905 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.894 -5.566 -1.854 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.155 -6.712 -0.554 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.958 -7.242 -1.910 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.779 -8.381 -2.530 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.532 -5.832 -3.930 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.194 -6.383 -3.982 1.00 0.00 H new ATOM 0 HE ARG A 25 5.638 -8.631 -4.646 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.131 -5.406 -6.016 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.815 -5.963 -7.662 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.272 -9.281 -6.760 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.341 -8.101 -8.073 1.00 0.00 H new ATOM 378 N HIS A 26 2.683 -8.556 0.044 1.00 0.00 N ATOM 379 CA HIS A 26 2.385 -9.739 0.836 1.00 0.00 C ATOM 380 C HIS A 26 1.087 -10.408 0.361 1.00 0.00 C ATOM 381 O HIS A 26 1.107 -11.585 0.012 1.00 0.00 O ATOM 382 CB HIS A 26 2.343 -9.342 2.323 1.00 0.00 C ATOM 383 CG HIS A 26 2.804 -10.426 3.262 1.00 0.00 C ATOM 384 ND1 HIS A 26 2.282 -10.680 4.510 1.00 0.00 N ATOM 385 CD2 HIS A 26 3.869 -11.273 3.081 1.00 0.00 C ATOM 386 CE1 HIS A 26 3.012 -11.665 5.062 1.00 0.00 C ATOM 387 NE2 HIS A 26 3.982 -12.063 4.227 1.00 0.00 N ATOM 0 H HIS A 26 2.339 -7.696 0.472 1.00 0.00 H new ATOM 0 HA HIS A 26 3.169 -10.485 0.705 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.966 -8.460 2.470 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.323 -9.060 2.584 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.505 -11.320 2.209 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.840 -12.079 6.045 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.668 -12.799 4.396 1.00 0.00 H new ATOM 395 N TYR A 27 -0.016 -9.650 0.263 1.00 0.00 N ATOM 396 CA TYR A 27 -1.283 -10.126 -0.307 1.00 0.00 C ATOM 397 C TYR A 27 -1.123 -10.683 -1.734 1.00 0.00 C ATOM 398 O TYR A 27 -1.697 -11.722 -2.052 1.00 0.00 O ATOM 399 CB TYR A 27 -2.326 -8.999 -0.262 1.00 0.00 C ATOM 400 CG TYR A 27 -3.526 -9.210 -1.173 1.00 0.00 C ATOM 401 CD1 TYR A 27 -4.315 -10.376 -1.071 1.00 0.00 C ATOM 402 CD2 TYR A 27 -3.809 -8.262 -2.174 1.00 0.00 C ATOM 403 CE1 TYR A 27 -5.364 -10.605 -1.984 1.00 0.00 C ATOM 404 CE2 TYR A 27 -4.868 -8.474 -3.073 1.00 0.00 C ATOM 405 CZ TYR A 27 -5.641 -9.650 -2.988 1.00 0.00 C ATOM 406 OH TYR A 27 -6.630 -9.857 -3.899 1.00 0.00 O ATOM 0 H TYR A 27 -0.052 -8.681 0.580 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.628 -10.961 0.303 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.680 -8.890 0.763 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.841 -8.062 -0.533 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.114 -11.095 -0.291 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.209 -7.367 -2.252 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.954 -11.507 -1.917 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.090 -7.736 -3.829 1.00 0.00 H new ATOM 0 HH TYR A 27 -6.676 -9.093 -4.511 1.00 0.00 H new ATOM 416 N LEU A 28 -0.305 -10.051 -2.586 1.00 0.00 N ATOM 417 CA LEU A 28 -0.035 -10.574 -3.929 1.00 0.00 C ATOM 418 C LEU A 28 0.651 -11.950 -3.901 1.00 0.00 C ATOM 419 O LEU A 28 0.330 -12.818 -4.712 1.00 0.00 O ATOM 420 CB LEU A 28 0.796 -9.560 -4.741 1.00 0.00 C ATOM 421 CG LEU A 28 -0.043 -8.828 -5.801 1.00 0.00 C ATOM 422 CD1 LEU A 28 0.791 -7.716 -6.446 1.00 0.00 C ATOM 423 CD2 LEU A 28 -0.513 -9.770 -6.919 1.00 0.00 C ATOM 0 H LEU A 28 0.179 -9.180 -2.369 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.998 -10.718 -4.419 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.236 -8.829 -4.062 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.621 -10.079 -5.229 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.916 -8.423 -5.289 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.192 -7.200 -7.196 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.104 -7.006 -5.681 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.671 -8.150 -6.920 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.102 -9.208 -7.644 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.354 -10.207 -7.415 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.125 -10.565 -6.492 1.00 0.00 H new ATOM 435 N ASN A 29 1.570 -12.153 -2.951 1.00 0.00 N ATOM 436 CA ASN A 29 2.249 -13.430 -2.719 1.00 0.00 C ATOM 437 C ASN A 29 1.346 -14.473 -2.040 1.00 0.00 C ATOM 438 O ASN A 29 1.659 -15.660 -2.063 1.00 0.00 O ATOM 439 CB ASN A 29 3.500 -13.179 -1.852 1.00 0.00 C ATOM 440 CG ASN A 29 4.793 -13.632 -2.508 1.00 0.00 C ATOM 441 OD1 ASN A 29 4.857 -14.522 -3.338 1.00 0.00 O ATOM 442 ND2 ASN A 29 5.897 -13.016 -2.151 1.00 0.00 N ATOM 0 H ASN A 29 1.868 -11.418 -2.309 1.00 0.00 H new ATOM 0 HA ASN A 29 2.525 -13.840 -3.691 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.569 -12.115 -1.628 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.383 -13.698 -0.901 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.789 -13.285 -2.567 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.863 -12.269 -1.458 1.00 0.00 H new ATOM 449 N LEU A 30 0.220 -14.050 -1.450 1.00 0.00 N ATOM 450 CA LEU A 30 -0.794 -14.942 -0.885 1.00 0.00 C ATOM 451 C LEU A 30 -1.604 -15.692 -1.962 1.00 0.00 C ATOM 452 O LEU A 30 -2.447 -16.517 -1.611 1.00 0.00 O ATOM 453 CB LEU A 30 -1.730 -14.145 0.056 1.00 0.00 C ATOM 454 CG LEU A 30 -1.578 -14.435 1.559 1.00 0.00 C ATOM 455 CD1 LEU A 30 -2.701 -13.717 2.325 1.00 0.00 C ATOM 456 CD2 LEU A 30 -1.592 -15.935 1.892 1.00 0.00 C ATOM 0 H LEU A 30 -0.013 -13.062 -1.352 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.269 -15.707 -0.313 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.558 -13.081 -0.108 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.761 -14.349 -0.231 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.601 -14.061 1.865 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.600 -13.918 3.392 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.632 -12.643 2.150 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.668 -14.080 1.977 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.481 -16.070 2.968 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.537 -16.371 1.567 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.768 -16.430 1.377 1.00 0.00 H new ATOM 468 N VAL A 31 -1.366 -15.412 -3.253 1.00 0.00 N ATOM 469 CA VAL A 31 -2.061 -16.028 -4.390 1.00 0.00 C ATOM 470 C VAL A 31 -1.046 -16.774 -5.267 1.00 0.00 C ATOM 471 O VAL A 31 -0.750 -17.941 -5.016 1.00 0.00 O ATOM 472 CB VAL A 31 -2.877 -14.963 -5.162 1.00 0.00 C ATOM 473 CG1 VAL A 31 -3.584 -15.533 -6.409 1.00 0.00 C ATOM 474 CG2 VAL A 31 -3.929 -14.280 -4.277 1.00 0.00 C ATOM 0 H VAL A 31 -0.664 -14.731 -3.541 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.782 -16.766 -4.039 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.138 -14.229 -5.482 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.139 -14.738 -6.907 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.841 -15.941 -7.094 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.272 -16.323 -6.108 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.475 -13.542 -4.864 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.625 -15.027 -3.897 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.435 -13.785 -3.441 1.00 0.00 H new ATOM 484 N THR A 32 -0.549 -16.112 -6.316 1.00 0.00 N ATOM 485 CA THR A 32 0.425 -16.629 -7.280 1.00 0.00 C ATOM 486 C THR A 32 1.807 -16.729 -6.610 1.00 0.00 C ATOM 487 O THR A 32 1.933 -16.479 -5.414 1.00 0.00 O ATOM 488 CB THR A 32 0.423 -15.733 -8.543 1.00 0.00 C ATOM 489 OG1 THR A 32 -0.900 -15.344 -8.865 1.00 0.00 O ATOM 490 CG2 THR A 32 0.988 -16.439 -9.784 1.00 0.00 C ATOM 0 H THR A 32 -0.829 -15.154 -6.526 1.00 0.00 H new ATOM 0 HA THR A 32 0.156 -17.635 -7.603 1.00 0.00 H new ATOM 0 HB THR A 32 1.055 -14.879 -8.297 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.889 -14.777 -9.664 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.959 -15.758 -10.635 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.019 -16.739 -9.594 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.388 -17.322 -10.005 1.00 0.00 H new ATOM 498 N ARG A 33 2.869 -17.088 -7.355 1.00 0.00 N ATOM 499 CA ARG A 33 4.234 -17.241 -6.803 1.00 0.00 C ATOM 500 C ARG A 33 4.300 -18.309 -5.693 1.00 0.00 C ATOM 501 O ARG A 33 5.003 -18.181 -4.695 1.00 0.00 O ATOM 502 CB ARG A 33 4.770 -15.859 -6.358 1.00 0.00 C ATOM 503 CG ARG A 33 5.569 -15.120 -7.437 1.00 0.00 C ATOM 504 CD ARG A 33 7.064 -15.079 -7.082 1.00 0.00 C ATOM 505 NE ARG A 33 7.702 -13.859 -7.603 1.00 0.00 N ATOM 506 CZ ARG A 33 9.001 -13.584 -7.610 1.00 0.00 C ATOM 507 NH1 ARG A 33 9.892 -14.438 -7.163 1.00 0.00 N ATOM 508 NH2 ARG A 33 9.434 -12.434 -8.073 1.00 0.00 N ATOM 0 H ARG A 33 2.808 -17.280 -8.355 1.00 0.00 H new ATOM 0 HA ARG A 33 4.892 -17.616 -7.587 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.929 -15.236 -6.053 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.402 -15.992 -5.480 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.433 -15.615 -8.399 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.189 -14.104 -7.545 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.185 -15.122 -6.000 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.562 -15.957 -7.493 1.00 0.00 H new ATOM 0 HE ARG A 33 7.083 -13.152 -7.999 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.593 -15.342 -6.797 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.883 -14.198 -7.182 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.771 -11.746 -8.430 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.433 -12.229 -8.076 1.00 0.00 H new ATOM 522 N GLN A 34 3.617 -19.425 -5.932 1.00 0.00 N ATOM 523 CA GLN A 34 3.561 -20.586 -5.054 1.00 0.00 C ATOM 524 C GLN A 34 3.825 -21.830 -5.905 1.00 0.00 C ATOM 525 O GLN A 34 2.898 -22.503 -6.355 1.00 0.00 O ATOM 526 CB GLN A 34 2.207 -20.604 -4.316 1.00 0.00 C ATOM 527 CG GLN A 34 2.179 -19.667 -3.090 1.00 0.00 C ATOM 528 CD GLN A 34 2.102 -20.439 -1.773 1.00 0.00 C ATOM 529 OE1 GLN A 34 1.187 -21.205 -1.516 1.00 0.00 O ATOM 530 NE2 GLN A 34 3.063 -20.276 -0.883 1.00 0.00 N ATOM 0 H GLN A 34 3.064 -19.548 -6.780 1.00 0.00 H new ATOM 0 HA GLN A 34 4.324 -20.554 -4.276 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.418 -20.312 -5.008 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.988 -21.622 -3.994 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.073 -19.043 -3.091 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.323 -18.997 -3.167 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.837 -19.641 -1.078 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.032 -20.786 0.000 1.00 0.00 H new ATOM 539 N ARG A 35 5.116 -22.108 -6.167 1.00 0.00 N ATOM 540 CA ARG A 35 5.546 -23.369 -6.787 1.00 0.00 C ATOM 541 C ARG A 35 4.960 -24.544 -6.008 1.00 0.00 C ATOM 542 O ARG A 35 4.940 -24.501 -4.779 1.00 0.00 O ATOM 543 CB ARG A 35 7.083 -23.503 -6.805 1.00 0.00 C ATOM 544 CG ARG A 35 7.749 -22.871 -8.039 1.00 0.00 C ATOM 545 CD ARG A 35 8.548 -21.605 -7.714 1.00 0.00 C ATOM 546 NE ARG A 35 9.818 -21.913 -7.023 1.00 0.00 N ATOM 547 CZ ARG A 35 10.872 -21.111 -6.904 1.00 0.00 C ATOM 548 NH1 ARG A 35 10.876 -19.905 -7.420 1.00 0.00 N ATOM 549 NH2 ARG A 35 11.951 -21.504 -6.270 1.00 0.00 N ATOM 0 H ARG A 35 5.882 -21.469 -5.956 1.00 0.00 H new ATOM 0 HA ARG A 35 5.188 -23.371 -7.817 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.489 -23.038 -5.907 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.346 -24.560 -6.763 1.00 0.00 H new ATOM 0 HG2 ARG A 35 8.412 -23.603 -8.500 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.981 -22.629 -8.774 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.759 -21.063 -8.636 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.945 -20.947 -7.088 1.00 0.00 H new ATOM 0 HE ARG A 35 9.894 -22.835 -6.594 1.00 0.00 H new ATOM 0 HH11 ARG A 35 10.058 -19.564 -7.926 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.697 -19.308 -7.315 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.990 -22.437 -5.860 1.00 0.00 H new ATOM 0 HH22 ARG A 35 12.751 -20.877 -6.188 1.00 0.00 H new ATOM 563 N TYR A 36 4.590 -25.599 -6.745 1.00 0.00 N ATOM 564 CA TYR A 36 3.968 -26.816 -6.226 1.00 0.00 C ATOM 565 C TYR A 36 2.595 -26.532 -5.580 1.00 0.00 C ATOM 566 O TYR A 36 2.456 -26.163 -4.424 1.00 0.00 O ATOM 567 CB TYR A 36 4.983 -27.561 -5.338 1.00 0.00 C ATOM 568 CG TYR A 36 4.408 -28.681 -4.506 1.00 0.00 C ATOM 569 CD1 TYR A 36 4.225 -29.959 -5.061 1.00 0.00 C ATOM 570 CD2 TYR A 36 4.055 -28.430 -3.166 1.00 0.00 C ATOM 571 CE1 TYR A 36 3.691 -30.997 -4.272 1.00 0.00 C ATOM 572 CE2 TYR A 36 3.527 -29.461 -2.374 1.00 0.00 C ATOM 573 CZ TYR A 36 3.346 -30.747 -2.923 1.00 0.00 C ATOM 574 OH TYR A 36 2.851 -31.736 -2.134 1.00 0.00 O ATOM 0 H TYR A 36 4.722 -25.626 -7.756 1.00 0.00 H new ATOM 0 HA TYR A 36 3.720 -27.495 -7.042 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.768 -27.969 -5.975 1.00 0.00 H new ATOM 0 HB3 TYR A 36 5.456 -26.840 -4.671 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.493 -30.145 -6.090 1.00 0.00 H new ATOM 0 HD2 TYR A 36 4.191 -27.444 -2.748 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.546 -31.980 -4.695 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.260 -29.270 -1.345 1.00 0.00 H new ATOM 0 HH TYR A 36 2.672 -31.381 -1.238 1.00 0.00 H new HETATM 584 N NH2 A 37 1.515 -26.679 -6.331 1.00 0.00 N TER 587 NH2 A 37