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+ -133:sc= 0.5 (180deg=0.0245) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0415) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0955 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= -0.268 X(o=-0.27,f=-0.2) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 16.824 -9.111 -10.551 1.00 0.00 N ATOM 2 CA TYR A 1 16.178 -7.793 -10.327 1.00 0.00 C ATOM 3 C TYR A 1 15.236 -7.835 -9.151 1.00 0.00 C ATOM 4 O TYR A 1 14.837 -8.920 -8.740 1.00 0.00 O ATOM 5 CB TYR A 1 15.501 -7.291 -11.620 1.00 0.00 C ATOM 6 CG TYR A 1 14.675 -8.340 -12.340 1.00 0.00 C ATOM 7 CD1 TYR A 1 13.572 -8.930 -11.697 1.00 0.00 C ATOM 8 CD2 TYR A 1 15.018 -8.745 -13.644 1.00 0.00 C ATOM 9 CE1 TYR A 1 12.809 -9.921 -12.337 1.00 0.00 C ATOM 10 CE2 TYR A 1 14.259 -9.737 -14.292 1.00 0.00 C ATOM 11 CZ TYR A 1 13.158 -10.332 -13.642 1.00 0.00 C ATOM 12 OH TYR A 1 12.460 -11.319 -14.264 1.00 0.00 O ATOM 0 H1 TYR A 1 17.846 -8.978 -10.687 1.00 0.00 H new ATOM 0 H2 TYR A 1 16.662 -9.722 -9.725 1.00 0.00 H new ATOM 0 H3 TYR A 1 16.417 -9.558 -11.397 1.00 0.00 H new ATOM 0 HA TYR A 1 16.950 -7.068 -10.071 1.00 0.00 H new ATOM 0 HB2 TYR A 1 14.859 -6.445 -11.375 1.00 0.00 H new ATOM 0 HB3 TYR A 1 16.270 -6.922 -12.299 1.00 0.00 H new ATOM 0 HD1 TYR A 1 13.308 -8.617 -10.698 1.00 0.00 H new ATOM 0 HD2 TYR A 1 15.862 -8.295 -14.146 1.00 0.00 H new ATOM 0 HE1 TYR A 1 11.962 -10.365 -11.835 1.00 0.00 H new ATOM 0 HE2 TYR A 1 14.521 -10.045 -15.293 1.00 0.00 H new ATOM 0 HH TYR A 1 12.835 -11.473 -15.156 1.00 0.00 H new ATOM 24 N PRO A 2 14.938 -6.660 -8.566 1.00 0.00 N ATOM 25 CA PRO A 2 14.197 -6.591 -7.333 1.00 0.00 C ATOM 26 C PRO A 2 12.713 -6.818 -7.606 1.00 0.00 C ATOM 27 O PRO A 2 11.971 -7.272 -6.738 1.00 0.00 O ATOM 28 CB PRO A 2 14.417 -5.185 -6.758 1.00 0.00 C ATOM 29 CG PRO A 2 14.730 -4.336 -7.987 1.00 0.00 C ATOM 30 CD PRO A 2 15.372 -5.334 -8.946 1.00 0.00 C ATOM 0 HA PRO A 2 14.531 -7.355 -6.631 1.00 0.00 H new ATOM 0 HB2 PRO A 2 13.531 -4.823 -6.236 1.00 0.00 H new ATOM 0 HB3 PRO A 2 15.238 -5.170 -6.041 1.00 0.00 H new ATOM 0 HG2 PRO A 2 13.829 -3.893 -8.411 1.00 0.00 H new ATOM 0 HG3 PRO A 2 15.406 -3.515 -7.748 1.00 0.00 H new ATOM 0 HD2 PRO A 2 15.080 -5.117 -9.974 1.00 0.00 H new ATOM 0 HD3 PRO A 2 16.459 -5.261 -8.901 1.00 0.00 H new ATOM 38 N ALA A 3 12.313 -6.482 -8.843 1.00 0.00 N ATOM 39 CA ALA A 3 10.980 -6.586 -9.398 1.00 0.00 C ATOM 40 C ALA A 3 9.912 -5.853 -8.568 1.00 0.00 C ATOM 41 O ALA A 3 8.728 -6.185 -8.610 1.00 0.00 O ATOM 42 CB ALA A 3 10.721 -8.065 -9.645 1.00 0.00 C ATOM 0 H ALA A 3 12.973 -6.103 -9.522 1.00 0.00 H new ATOM 0 HA ALA A 3 10.910 -6.057 -10.348 1.00 0.00 H new ATOM 0 HB1 ALA A 3 9.724 -8.195 -10.065 1.00 0.00 H new ATOM 0 HB2 ALA A 3 11.462 -8.452 -10.344 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.791 -8.609 -8.703 1.00 0.00 H new ATOM 48 N LYS A 4 10.354 -4.833 -7.825 1.00 0.00 N ATOM 49 CA LYS A 4 9.558 -4.036 -6.908 1.00 0.00 C ATOM 50 C LYS A 4 9.942 -2.556 -6.973 1.00 0.00 C ATOM 51 O LYS A 4 11.049 -2.235 -7.409 1.00 0.00 O ATOM 52 CB LYS A 4 9.737 -4.583 -5.479 1.00 0.00 C ATOM 53 CG LYS A 4 8.640 -5.600 -5.155 1.00 0.00 C ATOM 54 CD LYS A 4 8.361 -5.716 -3.653 1.00 0.00 C ATOM 55 CE LYS A 4 9.415 -6.523 -2.886 1.00 0.00 C ATOM 56 NZ LYS A 4 10.562 -5.688 -2.447 1.00 0.00 N ATOM 0 H LYS A 4 11.328 -4.532 -7.854 1.00 0.00 H new ATOM 0 HA LYS A 4 8.510 -4.108 -7.199 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.716 -5.052 -5.382 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.704 -3.763 -4.762 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.722 -5.314 -5.669 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.931 -6.577 -5.542 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.302 -4.715 -3.226 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.386 -6.181 -3.509 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.951 -6.985 -2.014 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.780 -7.332 -3.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.186 -6.250 -1.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.094 -5.364 -3.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.210 -4.864 -1.919 1.00 0.00 H new ATOM 70 N PRO A 5 9.039 -1.668 -6.518 1.00 0.00 N ATOM 71 CA PRO A 5 9.252 -0.237 -6.478 1.00 0.00 C ATOM 72 C PRO A 5 10.285 0.054 -5.409 1.00 0.00 C ATOM 73 O PRO A 5 10.317 -0.603 -4.364 1.00 0.00 O ATOM 74 CB PRO A 5 7.893 0.389 -6.138 1.00 0.00 C ATOM 75 CG PRO A 5 7.164 -0.710 -5.371 1.00 0.00 C ATOM 76 CD PRO A 5 7.723 -1.975 -6.004 1.00 0.00 C ATOM 0 HA PRO A 5 9.619 0.170 -7.420 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.008 1.289 -5.534 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.349 0.676 -7.038 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.371 -0.665 -4.302 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.083 -0.640 -5.490 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.778 -2.778 -5.269 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.071 -2.321 -6.806 1.00 0.00 H new ATOM 84 N GLU A 6 11.139 1.036 -5.678 1.00 0.00 N ATOM 85 CA GLU A 6 12.100 1.434 -4.672 1.00 0.00 C ATOM 86 C GLU A 6 11.410 2.125 -3.483 1.00 0.00 C ATOM 87 O GLU A 6 10.329 2.698 -3.626 1.00 0.00 O ATOM 88 CB GLU A 6 13.154 2.374 -5.288 1.00 0.00 C ATOM 89 CG GLU A 6 14.305 1.647 -5.998 1.00 0.00 C ATOM 90 CD GLU A 6 15.267 2.644 -6.670 1.00 0.00 C ATOM 91 OE1 GLU A 6 14.767 3.544 -7.387 1.00 0.00 O ATOM 92 OE2 GLU A 6 16.493 2.514 -6.444 1.00 0.00 O ATOM 0 H GLU A 6 11.182 1.553 -6.556 1.00 0.00 H new ATOM 0 HA GLU A 6 12.592 0.534 -4.302 1.00 0.00 H new ATOM 0 HB2 GLU A 6 12.662 3.036 -6.001 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.568 3.004 -4.501 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.853 1.039 -5.278 1.00 0.00 H new ATOM 0 HG3 GLU A 6 13.901 0.967 -6.748 1.00 0.00 H new ATOM 99 N ALA A 7 12.048 2.089 -2.307 1.00 0.00 N ATOM 100 CA ALA A 7 11.548 2.749 -1.101 1.00 0.00 C ATOM 101 C ALA A 7 11.256 4.229 -1.285 1.00 0.00 C ATOM 102 O ALA A 7 12.005 4.929 -1.978 1.00 0.00 O ATOM 103 CB ALA A 7 12.525 2.504 0.061 1.00 0.00 C ATOM 0 H ALA A 7 12.931 1.597 -2.167 1.00 0.00 H new ATOM 0 HA ALA A 7 10.582 2.302 -0.867 1.00 0.00 H new ATOM 0 HB1 ALA A 7 12.152 2.996 0.960 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.612 1.433 0.243 1.00 0.00 H new ATOM 0 HB3 ALA A 7 13.504 2.909 -0.195 1.00 0.00 H new ATOM 109 N PRO A 8 10.161 4.706 -0.652 1.00 0.00 N ATOM 110 CA PRO A 8 9.712 6.036 -0.905 1.00 0.00 C ATOM 111 C PRO A 8 10.676 7.032 -0.260 1.00 0.00 C ATOM 112 O PRO A 8 11.473 6.685 0.616 1.00 0.00 O ATOM 113 CB PRO A 8 8.310 6.156 -0.298 1.00 0.00 C ATOM 114 CG PRO A 8 8.406 5.201 0.871 1.00 0.00 C ATOM 115 CD PRO A 8 9.185 4.071 0.221 1.00 0.00 C ATOM 0 HA PRO A 8 9.679 6.253 -1.973 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.087 7.174 0.021 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.531 5.865 -1.003 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.931 5.635 1.722 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.428 4.881 1.230 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.677 3.454 0.973 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.523 3.416 -0.345 1.00 0.00 H new ATOM 123 N GLY A 9 10.541 8.299 -0.639 1.00 0.00 N ATOM 124 CA GLY A 9 11.300 9.358 0.010 1.00 0.00 C ATOM 125 C GLY A 9 10.938 9.475 1.495 1.00 0.00 C ATOM 126 O GLY A 9 9.763 9.459 1.858 1.00 0.00 O ATOM 0 H GLY A 9 9.920 8.614 -1.384 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.367 9.158 -0.092 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.105 10.307 -0.490 1.00 0.00 H new ATOM 130 N GLU A 10 11.938 9.660 2.362 1.00 0.00 N ATOM 131 CA GLU A 10 11.712 9.979 3.782 1.00 0.00 C ATOM 132 C GLU A 10 10.913 11.286 3.962 1.00 0.00 C ATOM 133 O GLU A 10 10.160 11.427 4.923 1.00 0.00 O ATOM 134 CB GLU A 10 13.070 10.005 4.508 1.00 0.00 C ATOM 135 CG GLU A 10 12.943 10.401 5.988 1.00 0.00 C ATOM 136 CD GLU A 10 14.181 10.030 6.823 1.00 0.00 C ATOM 137 OE1 GLU A 10 14.264 8.852 7.265 1.00 0.00 O ATOM 138 OE2 GLU A 10 15.011 10.939 7.046 1.00 0.00 O ATOM 0 H GLU A 10 12.923 9.594 2.105 1.00 0.00 H new ATOM 0 HA GLU A 10 11.093 9.203 4.232 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.534 9.021 4.438 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.734 10.707 4.004 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.775 11.476 6.057 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.066 9.914 6.414 1.00 0.00 H new ATOM 145 N ASP A 11 10.999 12.195 2.985 1.00 0.00 N ATOM 146 CA ASP A 11 10.226 13.436 2.901 1.00 0.00 C ATOM 147 C ASP A 11 9.073 13.323 1.866 1.00 0.00 C ATOM 148 O ASP A 11 8.604 14.327 1.332 1.00 0.00 O ATOM 149 CB ASP A 11 11.222 14.591 2.653 1.00 0.00 C ATOM 150 CG ASP A 11 10.684 15.988 2.994 1.00 0.00 C ATOM 151 OD1 ASP A 11 9.711 16.084 3.780 1.00 0.00 O ATOM 152 OD2 ASP A 11 11.309 16.955 2.505 1.00 0.00 O ATOM 0 H ASP A 11 11.637 12.080 2.198 1.00 0.00 H new ATOM 0 HA ASP A 11 9.704 13.646 3.835 1.00 0.00 H new ATOM 0 HB2 ASP A 11 12.121 14.410 3.242 1.00 0.00 H new ATOM 0 HB3 ASP A 11 11.519 14.577 1.604 1.00 0.00 H new ATOM 157 N ALA A 12 8.621 12.092 1.544 1.00 0.00 N ATOM 158 CA ALA A 12 7.463 11.820 0.679 1.00 0.00 C ATOM 159 C ALA A 12 6.132 12.016 1.443 1.00 0.00 C ATOM 160 O ALA A 12 6.044 11.786 2.650 1.00 0.00 O ATOM 161 CB ALA A 12 7.567 10.403 0.027 1.00 0.00 C ATOM 0 H ALA A 12 9.066 11.241 1.889 1.00 0.00 H new ATOM 0 HA ALA A 12 7.471 12.547 -0.133 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.697 10.229 -0.607 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.473 10.346 -0.576 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.603 9.644 0.809 1.00 0.00 H new ATOM 167 N SER A 13 5.071 12.417 0.734 1.00 0.00 N ATOM 168 CA SER A 13 3.705 12.539 1.257 1.00 0.00 C ATOM 169 C SER A 13 3.027 11.233 1.643 1.00 0.00 C ATOM 170 O SER A 13 3.283 10.187 1.060 1.00 0.00 O ATOM 171 CB SER A 13 2.823 13.297 0.241 1.00 0.00 C ATOM 172 OG SER A 13 3.181 12.954 -1.093 1.00 0.00 O ATOM 0 H SER A 13 5.141 12.674 -0.251 1.00 0.00 H new ATOM 0 HA SER A 13 3.811 13.092 2.190 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.774 13.058 0.414 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.933 14.372 0.387 1.00 0.00 H new ATOM 0 HG SER A 13 2.610 13.443 -1.721 1.00 0.00 H new ATOM 178 N PRO A 14 2.119 11.285 2.639 1.00 0.00 N ATOM 179 CA PRO A 14 1.701 10.120 3.382 1.00 0.00 C ATOM 180 C PRO A 14 0.779 9.215 2.580 1.00 0.00 C ATOM 181 O PRO A 14 0.767 7.998 2.724 1.00 0.00 O ATOM 182 CB PRO A 14 0.943 10.609 4.639 1.00 0.00 C ATOM 183 CG PRO A 14 0.645 12.057 4.284 1.00 0.00 C ATOM 184 CD PRO A 14 1.981 12.316 3.610 1.00 0.00 C ATOM 0 HA PRO A 14 2.588 9.539 3.635 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.032 10.036 4.815 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.551 10.526 5.540 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.210 12.176 3.618 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.464 12.691 5.152 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.002 13.301 3.143 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.797 12.288 4.332 1.00 0.00 H new ATOM 192 N GLU A 15 -0.010 9.830 1.710 1.00 0.00 N ATOM 193 CA GLU A 15 -0.780 9.114 0.714 1.00 0.00 C ATOM 194 C GLU A 15 0.129 8.275 -0.207 1.00 0.00 C ATOM 195 O GLU A 15 -0.229 7.151 -0.563 1.00 0.00 O ATOM 196 CB GLU A 15 -1.605 10.163 -0.034 1.00 0.00 C ATOM 197 CG GLU A 15 -2.469 9.535 -1.129 1.00 0.00 C ATOM 198 CD GLU A 15 -3.425 10.536 -1.796 1.00 0.00 C ATOM 199 OE1 GLU A 15 -3.445 11.720 -1.381 1.00 0.00 O ATOM 200 OE2 GLU A 15 -4.168 10.079 -2.693 1.00 0.00 O ATOM 0 H GLU A 15 -0.131 10.842 1.679 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.448 8.384 1.171 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.243 10.694 0.672 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.937 10.901 -0.477 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.820 9.100 -1.890 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.050 8.718 -0.701 1.00 0.00 H new ATOM 207 N GLU A 16 1.336 8.763 -0.530 1.00 0.00 N ATOM 208 CA GLU A 16 2.316 8.048 -1.358 1.00 0.00 C ATOM 209 C GLU A 16 2.769 6.743 -0.682 1.00 0.00 C ATOM 210 O GLU A 16 2.896 5.692 -1.318 1.00 0.00 O ATOM 211 CB GLU A 16 3.539 8.955 -1.603 1.00 0.00 C ATOM 212 CG GLU A 16 4.230 8.678 -2.935 1.00 0.00 C ATOM 213 CD GLU A 16 3.454 9.310 -4.093 1.00 0.00 C ATOM 214 OE1 GLU A 16 3.669 10.523 -4.319 1.00 0.00 O ATOM 215 OE2 GLU A 16 2.657 8.573 -4.719 1.00 0.00 O ATOM 0 H GLU A 16 1.662 9.678 -0.219 1.00 0.00 H new ATOM 0 HA GLU A 16 1.844 7.794 -2.307 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.223 9.998 -1.574 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.255 8.817 -0.793 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.245 9.075 -2.912 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.312 7.602 -3.090 1.00 0.00 H new ATOM 222 N LEU A 17 2.972 6.825 0.639 1.00 0.00 N ATOM 223 CA LEU A 17 3.351 5.739 1.531 1.00 0.00 C ATOM 224 C LEU A 17 2.367 4.551 1.397 1.00 0.00 C ATOM 225 O LEU A 17 2.801 3.405 1.250 1.00 0.00 O ATOM 226 CB LEU A 17 3.493 6.338 2.971 1.00 0.00 C ATOM 227 CG LEU A 17 4.878 6.840 3.392 1.00 0.00 C ATOM 228 CD1 LEU A 17 6.014 5.819 3.267 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.214 8.109 2.619 1.00 0.00 C ATOM 0 H LEU A 17 2.868 7.709 1.137 1.00 0.00 H new ATOM 0 HA LEU A 17 4.316 5.306 1.267 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.792 7.168 3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.179 5.577 3.685 1.00 0.00 H new ATOM 0 HG LEU A 17 4.806 7.039 4.461 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.950 6.275 3.590 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.796 4.954 3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.105 5.501 2.228 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.199 8.467 2.918 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.215 7.895 1.550 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.469 8.875 2.835 1.00 0.00 H new ATOM 241 N SER A 18 1.055 4.820 1.350 1.00 0.00 N ATOM 242 CA SER A 18 -0.007 3.820 1.135 1.00 0.00 C ATOM 243 C SER A 18 0.172 3.023 -0.163 1.00 0.00 C ATOM 244 O SER A 18 0.225 1.788 -0.125 1.00 0.00 O ATOM 245 CB SER A 18 -1.378 4.503 1.127 1.00 0.00 C ATOM 246 OG SER A 18 -2.401 3.534 0.992 1.00 0.00 O ATOM 0 H SER A 18 0.690 5.766 1.463 1.00 0.00 H new ATOM 0 HA SER A 18 0.061 3.112 1.961 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.518 5.066 2.050 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.432 5.218 0.306 1.00 0.00 H new ATOM 0 HG SER A 18 -3.274 3.979 0.989 1.00 0.00 H new ATOM 252 N ARG A 19 0.290 3.723 -1.307 1.00 0.00 N ATOM 253 CA ARG A 19 0.511 3.111 -2.628 1.00 0.00 C ATOM 254 C ARG A 19 1.718 2.180 -2.597 1.00 0.00 C ATOM 255 O ARG A 19 1.593 1.026 -3.007 1.00 0.00 O ATOM 256 CB ARG A 19 0.687 4.184 -3.718 1.00 0.00 C ATOM 257 CG ARG A 19 -0.646 4.824 -4.130 1.00 0.00 C ATOM 258 CD ARG A 19 -0.444 5.900 -5.207 1.00 0.00 C ATOM 259 NE ARG A 19 -0.310 5.327 -6.563 1.00 0.00 N ATOM 260 CZ ARG A 19 -0.388 6.010 -7.702 1.00 0.00 C ATOM 261 NH1 ARG A 19 -0.534 7.314 -7.714 1.00 0.00 N ATOM 262 NH2 ARG A 19 -0.334 5.387 -8.859 1.00 0.00 N ATOM 0 H ARG A 19 0.234 4.741 -1.339 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.374 2.524 -2.873 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.362 4.959 -3.355 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.157 3.735 -4.593 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.320 4.054 -4.505 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.124 5.267 -3.256 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.288 6.590 -5.189 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.448 6.481 -4.972 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.144 4.323 -6.631 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.590 7.829 -6.835 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.591 7.813 -8.602 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.232 4.373 -8.888 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.395 5.918 -9.728 1.00 0.00 H new ATOM 276 N TYR A 20 2.847 2.663 -2.065 1.00 0.00 N ATOM 277 CA TYR A 20 4.064 1.873 -1.899 1.00 0.00 C ATOM 278 C TYR A 20 3.805 0.587 -1.101 1.00 0.00 C ATOM 279 O TYR A 20 4.028 -0.513 -1.609 1.00 0.00 O ATOM 280 CB TYR A 20 5.165 2.734 -1.260 1.00 0.00 C ATOM 281 CG TYR A 20 6.421 1.941 -0.967 1.00 0.00 C ATOM 282 CD1 TYR A 20 7.304 1.632 -2.018 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.689 1.487 0.341 1.00 0.00 C ATOM 284 CE1 TYR A 20 8.457 0.874 -1.761 1.00 0.00 C ATOM 285 CE2 TYR A 20 7.858 0.747 0.604 1.00 0.00 C ATOM 286 CZ TYR A 20 8.746 0.440 -0.451 1.00 0.00 C ATOM 287 OH TYR A 20 9.884 -0.268 -0.212 1.00 0.00 O ATOM 0 H TYR A 20 2.938 3.624 -1.735 1.00 0.00 H new ATOM 0 HA TYR A 20 4.406 1.557 -2.884 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.408 3.561 -1.927 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.790 3.170 -0.334 1.00 0.00 H new ATOM 0 HD1 TYR A 20 7.095 1.977 -3.020 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.998 1.707 1.141 1.00 0.00 H new ATOM 0 HE1 TYR A 20 9.126 0.622 -2.571 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.075 0.415 1.609 1.00 0.00 H new ATOM 0 HH TYR A 20 9.937 -0.491 0.741 1.00 0.00 H new ATOM 297 N TYR A 21 3.298 0.712 0.132 1.00 0.00 N ATOM 298 CA TYR A 21 3.024 -0.423 1.013 1.00 0.00 C ATOM 299 C TYR A 21 2.104 -1.469 0.387 1.00 0.00 C ATOM 300 O TYR A 21 2.416 -2.662 0.465 1.00 0.00 O ATOM 301 CB TYR A 21 2.402 0.080 2.320 1.00 0.00 C ATOM 302 CG TYR A 21 3.385 0.611 3.338 1.00 0.00 C ATOM 303 CD1 TYR A 21 4.483 -0.171 3.756 1.00 0.00 C ATOM 304 CD2 TYR A 21 3.162 1.875 3.912 1.00 0.00 C ATOM 305 CE1 TYR A 21 5.349 0.315 4.752 1.00 0.00 C ATOM 306 CE2 TYR A 21 4.026 2.368 4.903 1.00 0.00 C ATOM 307 CZ TYR A 21 5.115 1.581 5.333 1.00 0.00 C ATOM 308 OH TYR A 21 5.917 2.033 6.332 1.00 0.00 O ATOM 0 H TYR A 21 3.065 1.614 0.547 1.00 0.00 H new ATOM 0 HA TYR A 21 3.981 -0.912 1.199 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.687 0.868 2.084 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.839 -0.736 2.773 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.658 -1.140 3.312 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.321 2.470 3.589 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.192 -0.279 5.072 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.858 3.344 5.334 1.00 0.00 H new ATOM 0 HH TYR A 21 5.616 2.921 6.616 1.00 0.00 H new ATOM 318 N ALA A 22 0.977 -1.050 -0.198 1.00 0.00 N ATOM 319 CA ALA A 22 0.071 -1.947 -0.908 1.00 0.00 C ATOM 320 C ALA A 22 0.781 -2.639 -2.087 1.00 0.00 C ATOM 321 O ALA A 22 0.713 -3.866 -2.200 1.00 0.00 O ATOM 322 CB ALA A 22 -1.162 -1.148 -1.343 1.00 0.00 C ATOM 0 H ALA A 22 0.671 -0.077 -0.190 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.254 -2.752 -0.249 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.851 -1.803 -1.876 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.658 -0.738 -0.464 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.855 -0.334 -1.999 1.00 0.00 H new ATOM 328 N SER A 23 1.537 -1.882 -2.899 1.00 0.00 N ATOM 329 CA SER A 23 2.340 -2.408 -4.012 1.00 0.00 C ATOM 330 C SER A 23 3.277 -3.551 -3.602 1.00 0.00 C ATOM 331 O SER A 23 3.396 -4.526 -4.347 1.00 0.00 O ATOM 332 CB SER A 23 3.162 -1.288 -4.671 1.00 0.00 C ATOM 333 OG SER A 23 2.488 -0.733 -5.783 1.00 0.00 O ATOM 0 H SER A 23 1.608 -0.870 -2.797 1.00 0.00 H new ATOM 0 HA SER A 23 1.623 -2.816 -4.725 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.364 -0.506 -3.940 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.127 -1.683 -4.990 1.00 0.00 H new ATOM 0 HG SER A 23 3.037 -0.023 -6.177 1.00 0.00 H new ATOM 339 N LEU A 24 3.915 -3.468 -2.424 1.00 0.00 N ATOM 340 CA LEU A 24 4.774 -4.545 -1.913 1.00 0.00 C ATOM 341 C LEU A 24 4.038 -5.891 -1.845 1.00 0.00 C ATOM 342 O LEU A 24 4.558 -6.910 -2.310 1.00 0.00 O ATOM 343 CB LEU A 24 5.334 -4.199 -0.521 1.00 0.00 C ATOM 344 CG LEU A 24 6.175 -2.918 -0.415 1.00 0.00 C ATOM 345 CD1 LEU A 24 6.790 -2.837 0.982 1.00 0.00 C ATOM 346 CD2 LEU A 24 7.306 -2.880 -1.441 1.00 0.00 C ATOM 0 H LEU A 24 3.851 -2.660 -1.805 1.00 0.00 H new ATOM 0 HA LEU A 24 5.598 -4.641 -2.620 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.496 -4.114 0.171 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.945 -5.036 -0.182 1.00 0.00 H new ATOM 0 HG LEU A 24 5.511 -2.075 -0.608 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.388 -1.930 1.064 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.996 -2.817 1.728 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.425 -3.707 1.151 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.871 -1.955 -1.325 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.968 -3.732 -1.285 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.887 -2.926 -2.446 1.00 0.00 H new ATOM 358 N ARG A 25 2.823 -5.888 -1.272 1.00 0.00 N ATOM 359 CA ARG A 25 1.970 -7.077 -1.157 1.00 0.00 C ATOM 360 C ARG A 25 1.598 -7.613 -2.535 1.00 0.00 C ATOM 361 O ARG A 25 1.663 -8.821 -2.732 1.00 0.00 O ATOM 362 CB ARG A 25 0.692 -6.802 -0.342 1.00 0.00 C ATOM 363 CG ARG A 25 0.895 -6.784 1.181 1.00 0.00 C ATOM 364 CD ARG A 25 1.657 -5.542 1.648 1.00 0.00 C ATOM 365 NE ARG A 25 1.597 -5.367 3.108 1.00 0.00 N ATOM 366 CZ ARG A 25 1.998 -4.291 3.773 1.00 0.00 C ATOM 367 NH1 ARG A 25 2.519 -3.259 3.157 1.00 0.00 N ATOM 368 NH2 ARG A 25 1.882 -4.226 5.078 1.00 0.00 N ATOM 0 H ARG A 25 2.403 -5.049 -0.872 1.00 0.00 H new ATOM 0 HA ARG A 25 2.551 -7.829 -0.622 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.279 -5.842 -0.652 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.050 -7.562 -0.587 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.076 -6.820 1.676 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.440 -7.678 1.484 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.699 -5.619 1.336 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.242 -4.659 1.161 1.00 0.00 H new ATOM 0 HE ARG A 25 1.215 -6.138 3.655 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.624 -3.270 2.143 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.819 -2.444 3.692 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.480 -5.009 5.594 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.194 -3.393 5.577 1.00 0.00 H new ATOM 382 N HIS A 26 1.242 -6.733 -3.479 1.00 0.00 N ATOM 383 CA HIS A 26 0.869 -7.107 -4.848 1.00 0.00 C ATOM 384 C HIS A 26 1.964 -7.938 -5.530 1.00 0.00 C ATOM 385 O HIS A 26 1.683 -9.025 -6.033 1.00 0.00 O ATOM 386 CB HIS A 26 0.535 -5.856 -5.677 1.00 0.00 C ATOM 387 CG HIS A 26 -0.547 -4.971 -5.103 1.00 0.00 C ATOM 388 ND1 HIS A 26 -1.414 -5.288 -4.079 1.00 0.00 N ATOM 389 CD2 HIS A 26 -0.829 -3.688 -5.493 1.00 0.00 C ATOM 390 CE1 HIS A 26 -2.182 -4.212 -3.847 1.00 0.00 C ATOM 391 NE2 HIS A 26 -1.874 -3.215 -4.691 1.00 0.00 N ATOM 0 H HIS A 26 1.205 -5.728 -3.311 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.022 -7.732 -4.788 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.443 -5.264 -5.792 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.232 -6.172 -6.675 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.333 -3.139 -6.280 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.945 -4.156 -3.084 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.314 -2.296 -4.739 1.00 0.00 H new ATOM 399 N TYR A 27 3.215 -7.459 -5.498 1.00 0.00 N ATOM 400 CA TYR A 27 4.361 -8.227 -5.992 1.00 0.00 C ATOM 401 C TYR A 27 4.507 -9.564 -5.258 1.00 0.00 C ATOM 402 O TYR A 27 4.588 -10.608 -5.906 1.00 0.00 O ATOM 403 CB TYR A 27 5.647 -7.409 -5.858 1.00 0.00 C ATOM 404 CG TYR A 27 6.902 -8.264 -5.906 1.00 0.00 C ATOM 405 CD1 TYR A 27 7.455 -8.634 -7.146 1.00 0.00 C ATOM 406 CD2 TYR A 27 7.490 -8.731 -4.710 1.00 0.00 C ATOM 407 CE1 TYR A 27 8.621 -9.419 -7.189 1.00 0.00 C ATOM 408 CE2 TYR A 27 8.661 -9.508 -4.748 1.00 0.00 C ATOM 409 CZ TYR A 27 9.243 -9.830 -5.991 1.00 0.00 C ATOM 410 OH TYR A 27 10.430 -10.491 -6.036 1.00 0.00 O ATOM 0 H TYR A 27 3.457 -6.538 -5.133 1.00 0.00 H new ATOM 0 HA TYR A 27 4.182 -8.444 -7.045 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.686 -6.670 -6.659 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.625 -6.859 -4.917 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.984 -8.315 -8.064 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.037 -8.490 -3.760 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.041 -9.708 -8.141 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.112 -9.856 -3.830 1.00 0.00 H new ATOM 0 HH TYR A 27 10.722 -10.701 -5.124 1.00 0.00 H new ATOM 420 N LEU A 28 4.543 -9.537 -3.918 1.00 0.00 N ATOM 421 CA LEU A 28 4.707 -10.744 -3.111 1.00 0.00 C ATOM 422 C LEU A 28 3.622 -11.782 -3.440 1.00 0.00 C ATOM 423 O LEU A 28 3.921 -12.970 -3.505 1.00 0.00 O ATOM 424 CB LEU A 28 4.760 -10.342 -1.627 1.00 0.00 C ATOM 425 CG LEU A 28 4.906 -11.527 -0.647 1.00 0.00 C ATOM 426 CD1 LEU A 28 5.588 -11.057 0.642 1.00 0.00 C ATOM 427 CD2 LEU A 28 3.548 -12.152 -0.284 1.00 0.00 C ATOM 0 H LEU A 28 4.459 -8.681 -3.370 1.00 0.00 H new ATOM 0 HA LEU A 28 5.648 -11.239 -3.349 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.596 -9.659 -1.478 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.852 -9.792 -1.380 1.00 0.00 H new ATOM 0 HG LEU A 28 5.509 -12.284 -1.149 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.688 -11.898 1.328 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.576 -10.661 0.407 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.986 -10.277 1.109 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.702 -12.981 0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.915 -11.400 0.187 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.063 -12.519 -1.189 1.00 0.00 H new ATOM 439 N ASN A 29 2.394 -11.337 -3.727 1.00 0.00 N ATOM 440 CA ASN A 29 1.283 -12.191 -4.139 1.00 0.00 C ATOM 441 C ASN A 29 1.587 -12.979 -5.423 1.00 0.00 C ATOM 442 O ASN A 29 1.283 -14.167 -5.488 1.00 0.00 O ATOM 443 CB ASN A 29 0.015 -11.334 -4.299 1.00 0.00 C ATOM 444 CG ASN A 29 -1.240 -12.145 -4.028 1.00 0.00 C ATOM 445 OD1 ASN A 29 -1.776 -12.829 -4.888 1.00 0.00 O ATOM 446 ND2 ASN A 29 -1.745 -12.076 -2.811 1.00 0.00 N ATOM 0 H ASN A 29 2.143 -10.350 -3.677 1.00 0.00 H new ATOM 0 HA ASN A 29 1.124 -12.936 -3.360 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.058 -10.487 -3.614 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.025 -10.926 -5.309 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.591 -12.597 -2.580 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.289 -11.502 -2.102 1.00 0.00 H new ATOM 453 N LEU A 30 2.240 -12.355 -6.415 1.00 0.00 N ATOM 454 CA LEU A 30 2.610 -12.996 -7.681 1.00 0.00 C ATOM 455 C LEU A 30 3.429 -14.278 -7.435 1.00 0.00 C ATOM 456 O LEU A 30 3.117 -15.333 -7.985 1.00 0.00 O ATOM 457 CB LEU A 30 3.352 -11.967 -8.560 1.00 0.00 C ATOM 458 CG LEU A 30 3.263 -12.239 -10.076 1.00 0.00 C ATOM 459 CD1 LEU A 30 3.699 -10.992 -10.851 1.00 0.00 C ATOM 460 CD2 LEU A 30 4.137 -13.412 -10.532 1.00 0.00 C ATOM 0 H LEU A 30 2.529 -11.378 -6.357 1.00 0.00 H new ATOM 0 HA LEU A 30 1.715 -13.316 -8.215 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.947 -10.976 -8.357 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.402 -11.948 -8.268 1.00 0.00 H new ATOM 0 HG LEU A 30 2.223 -12.495 -10.280 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.635 -11.188 -11.921 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.046 -10.158 -10.595 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.727 -10.742 -10.589 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.028 -13.550 -11.608 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.180 -13.201 -10.297 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.825 -14.320 -10.016 1.00 0.00 H new ATOM 472 N VAL A 31 4.427 -14.199 -6.546 1.00 0.00 N ATOM 473 CA VAL A 31 5.261 -15.337 -6.118 1.00 0.00 C ATOM 474 C VAL A 31 4.670 -16.113 -4.917 1.00 0.00 C ATOM 475 O VAL A 31 5.340 -16.960 -4.322 1.00 0.00 O ATOM 476 CB VAL A 31 6.716 -14.864 -5.895 1.00 0.00 C ATOM 477 CG1 VAL A 31 6.908 -14.095 -4.580 1.00 0.00 C ATOM 478 CG2 VAL A 31 7.728 -16.019 -6.004 1.00 0.00 C ATOM 0 H VAL A 31 4.686 -13.323 -6.092 1.00 0.00 H new ATOM 0 HA VAL A 31 5.269 -16.073 -6.922 1.00 0.00 H new ATOM 0 HB VAL A 31 6.916 -14.163 -6.705 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.951 -13.792 -4.485 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.271 -13.210 -4.580 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.639 -14.736 -3.741 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.735 -15.637 -5.840 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.500 -16.775 -5.253 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.666 -16.464 -6.997 1.00 0.00 H new ATOM 488 N THR A 32 3.416 -15.844 -4.527 1.00 0.00 N ATOM 489 CA THR A 32 2.725 -16.477 -3.391 1.00 0.00 C ATOM 490 C THR A 32 1.324 -16.948 -3.774 1.00 0.00 C ATOM 491 O THR A 32 0.300 -16.318 -3.506 1.00 0.00 O ATOM 492 CB THR A 32 2.740 -15.586 -2.143 1.00 0.00 C ATOM 493 OG1 THR A 32 4.069 -15.562 -1.674 1.00 0.00 O ATOM 494 CG2 THR A 32 1.898 -16.134 -0.987 1.00 0.00 C ATOM 0 H THR A 32 2.835 -15.158 -5.008 1.00 0.00 H new ATOM 0 HA THR A 32 3.285 -17.374 -3.125 1.00 0.00 H new ATOM 0 HB THR A 32 2.336 -14.615 -2.431 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.123 -14.999 -0.874 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.956 -15.452 -0.139 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.860 -16.229 -1.306 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.278 -17.112 -0.692 1.00 0.00 H new ATOM 502 N ARG A 33 1.304 -18.153 -4.346 1.00 0.00 N ATOM 503 CA ARG A 33 0.113 -18.883 -4.769 1.00 0.00 C ATOM 504 C ARG A 33 0.105 -20.276 -4.138 1.00 0.00 C ATOM 505 O ARG A 33 0.523 -21.265 -4.742 1.00 0.00 O ATOM 506 CB ARG A 33 0.005 -18.856 -6.305 1.00 0.00 C ATOM 507 CG ARG A 33 1.260 -19.359 -7.049 1.00 0.00 C ATOM 508 CD ARG A 33 1.143 -19.161 -8.560 1.00 0.00 C ATOM 509 NE ARG A 33 0.017 -19.921 -9.134 1.00 0.00 N ATOM 510 CZ ARG A 33 -0.492 -19.759 -10.348 1.00 0.00 C ATOM 511 NH1 ARG A 33 0.025 -18.895 -11.189 1.00 0.00 N ATOM 512 NH2 ARG A 33 -1.533 -20.458 -10.739 1.00 0.00 N ATOM 0 H ARG A 33 2.163 -18.670 -4.535 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.795 -18.401 -4.407 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.848 -19.465 -6.606 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.204 -17.835 -6.623 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.138 -18.829 -6.680 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.412 -20.416 -6.832 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.012 -18.101 -8.777 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.071 -19.472 -9.039 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.409 -20.636 -8.544 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.831 -18.335 -10.913 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.379 -18.784 -12.119 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.960 -21.135 -10.106 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.915 -20.324 -11.675 1.00 0.00 H new ATOM 526 N GLN A 34 -0.322 -20.341 -2.873 1.00 0.00 N ATOM 527 CA GLN A 34 -0.540 -21.619 -2.197 1.00 0.00 C ATOM 528 C GLN A 34 -1.661 -22.419 -2.873 1.00 0.00 C ATOM 529 O GLN A 34 -2.551 -21.867 -3.520 1.00 0.00 O ATOM 530 CB GLN A 34 -0.852 -21.413 -0.707 1.00 0.00 C ATOM 531 CG GLN A 34 0.417 -21.107 0.101 1.00 0.00 C ATOM 532 CD GLN A 34 0.180 -21.260 1.601 1.00 0.00 C ATOM 533 OE1 GLN A 34 -0.090 -22.339 2.100 1.00 0.00 O ATOM 534 NE2 GLN A 34 0.296 -20.199 2.374 1.00 0.00 N ATOM 0 H GLN A 34 -0.523 -19.522 -2.299 1.00 0.00 H new ATOM 0 HA GLN A 34 0.384 -22.192 -2.276 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.562 -20.594 -0.594 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.331 -22.307 -0.308 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.218 -21.777 -0.211 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.749 -20.091 -0.113 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.522 -19.292 1.965 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.160 -20.285 3.381 1.00 0.00 H new ATOM 543 N ARG A 35 -1.619 -23.739 -2.673 1.00 0.00 N ATOM 544 CA ARG A 35 -2.536 -24.712 -3.275 1.00 0.00 C ATOM 545 C ARG A 35 -3.066 -25.702 -2.238 1.00 0.00 C ATOM 546 O ARG A 35 -3.071 -26.908 -2.466 1.00 0.00 O ATOM 547 CB ARG A 35 -1.869 -25.375 -4.497 1.00 0.00 C ATOM 548 CG ARG A 35 -0.635 -26.232 -4.150 1.00 0.00 C ATOM 549 CD ARG A 35 0.298 -26.394 -5.355 1.00 0.00 C ATOM 550 NE ARG A 35 1.343 -27.405 -5.097 1.00 0.00 N ATOM 551 CZ ARG A 35 2.407 -27.290 -4.308 1.00 0.00 C ATOM 552 NH1 ARG A 35 2.680 -26.169 -3.677 1.00 0.00 N ATOM 553 NH2 ARG A 35 3.223 -28.306 -4.139 1.00 0.00 N ATOM 0 H ARG A 35 -0.923 -24.175 -2.068 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.422 -24.196 -3.644 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.603 -26.002 -5.003 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.573 -24.598 -5.202 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.090 -25.769 -3.327 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.959 -27.214 -3.806 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.283 -26.685 -6.230 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.765 -25.437 -5.586 1.00 0.00 H new ATOM 0 HE ARG A 35 1.236 -28.296 -5.581 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.069 -25.360 -3.787 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.503 -26.109 -3.078 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.042 -29.190 -4.615 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.037 -28.211 -3.532 1.00 0.00 H new ATOM 567 N TYR A 36 -3.585 -25.187 -1.119 1.00 0.00 N ATOM 568 CA TYR A 36 -4.208 -25.975 -0.044 1.00 0.00 C ATOM 569 C TYR A 36 -5.465 -26.779 -0.476 1.00 0.00 C ATOM 570 O TYR A 36 -6.209 -27.295 0.340 1.00 0.00 O ATOM 571 CB TYR A 36 -4.506 -25.046 1.150 1.00 0.00 C ATOM 572 CG TYR A 36 -4.535 -25.759 2.491 1.00 0.00 C ATOM 573 CD1 TYR A 36 -3.344 -26.299 3.018 1.00 0.00 C ATOM 574 CD2 TYR A 36 -5.742 -25.896 3.205 1.00 0.00 C ATOM 575 CE1 TYR A 36 -3.360 -26.985 4.248 1.00 0.00 C ATOM 576 CE2 TYR A 36 -5.764 -26.579 4.437 1.00 0.00 C ATOM 577 CZ TYR A 36 -4.571 -27.123 4.961 1.00 0.00 C ATOM 578 OH TYR A 36 -4.592 -27.800 6.140 1.00 0.00 O ATOM 0 H TYR A 36 -3.585 -24.185 -0.928 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.491 -26.743 0.246 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -3.752 -24.260 1.184 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.467 -24.559 0.988 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -2.416 -26.186 2.477 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.654 -25.476 2.806 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.448 -27.405 4.645 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -6.692 -26.686 4.980 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.503 -27.801 6.501 1.00 0.00 H new HETATM 588 N NH2 A 37 -5.764 -26.920 -1.759 1.00 0.00 N TER 591 NH2 A 37