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+ -134:sc= 0.473 (180deg=0.0136) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.0525) 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 69:sc= 0.448 USER MOD Single : A 26 HIS : no HD1:sc= -0.245 X(o=-0.25,f=-0.2) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0247 K(o=-0.025,f=-1.2) USER MOD Single : A 32 THR OG1 : rot -48:sc= 0.00644 USER MOD Single : A 34 GLN : amide:sc= -0.514 K(o=-0.51,f=-1.3) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 11.290 -2.194 -14.364 1.00 0.00 N ATOM 2 CA TYR A 1 11.585 -3.611 -14.062 1.00 0.00 C ATOM 3 C TYR A 1 10.428 -4.243 -13.353 1.00 0.00 C ATOM 4 O TYR A 1 9.625 -3.519 -12.766 1.00 0.00 O ATOM 5 CB TYR A 1 12.904 -3.752 -13.276 1.00 0.00 C ATOM 6 CG TYR A 1 13.093 -2.778 -12.126 1.00 0.00 C ATOM 7 CD1 TYR A 1 12.253 -2.835 -10.994 1.00 0.00 C ATOM 8 CD2 TYR A 1 14.133 -1.828 -12.174 1.00 0.00 C ATOM 9 CE1 TYR A 1 12.461 -1.962 -9.914 1.00 0.00 C ATOM 10 CE2 TYR A 1 14.347 -0.953 -11.090 1.00 0.00 C ATOM 11 CZ TYR A 1 13.516 -1.030 -9.949 1.00 0.00 C ATOM 12 OH TYR A 1 13.733 -0.231 -8.870 1.00 0.00 O ATOM 0 H1 TYR A 1 11.556 -1.986 -15.348 1.00 0.00 H new ATOM 0 H2 TYR A 1 10.274 -2.016 -14.235 1.00 0.00 H new ATOM 0 H3 TYR A 1 11.833 -1.582 -13.722 1.00 0.00 H new ATOM 0 HA TYR A 1 11.726 -4.147 -15.001 1.00 0.00 H new ATOM 0 HB2 TYR A 1 12.964 -4.767 -12.882 1.00 0.00 H new ATOM 0 HB3 TYR A 1 13.735 -3.630 -13.971 1.00 0.00 H new ATOM 0 HD1 TYR A 1 11.447 -3.553 -10.958 1.00 0.00 H new ATOM 0 HD2 TYR A 1 14.769 -1.770 -13.045 1.00 0.00 H new ATOM 0 HE1 TYR A 1 11.810 -2.006 -9.054 1.00 0.00 H new ATOM 0 HE2 TYR A 1 15.144 -0.225 -11.131 1.00 0.00 H new ATOM 0 HH TYR A 1 14.497 0.357 -9.047 1.00 0.00 H new ATOM 24 N PRO A 2 10.324 -5.581 -13.441 1.00 0.00 N ATOM 25 CA PRO A 2 9.207 -6.270 -12.863 1.00 0.00 C ATOM 26 C PRO A 2 9.348 -6.343 -11.344 1.00 0.00 C ATOM 27 O PRO A 2 8.388 -6.679 -10.658 1.00 0.00 O ATOM 28 CB PRO A 2 9.205 -7.680 -13.464 1.00 0.00 C ATOM 29 CG PRO A 2 10.686 -7.936 -13.733 1.00 0.00 C ATOM 30 CD PRO A 2 11.206 -6.546 -14.080 1.00 0.00 C ATOM 0 HA PRO A 2 8.274 -5.748 -13.077 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.787 -8.413 -12.774 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.614 -7.729 -14.378 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.191 -8.351 -12.861 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.833 -8.640 -14.552 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.231 -6.421 -13.730 1.00 0.00 H new ATOM 0 HD3 PRO A 2 11.218 -6.399 -15.160 1.00 0.00 H new ATOM 38 N ALA A 3 10.565 -6.073 -10.847 1.00 0.00 N ATOM 39 CA ALA A 3 10.920 -6.164 -9.453 1.00 0.00 C ATOM 40 C ALA A 3 10.058 -5.222 -8.580 1.00 0.00 C ATOM 41 O ALA A 3 9.405 -4.309 -9.097 1.00 0.00 O ATOM 42 CB ALA A 3 12.426 -5.895 -9.273 1.00 0.00 C ATOM 0 H ALA A 3 11.343 -5.777 -11.437 1.00 0.00 H new ATOM 0 HA ALA A 3 10.712 -7.178 -9.111 1.00 0.00 H new ATOM 0 HB1 ALA A 3 12.685 -5.966 -8.216 1.00 0.00 H new ATOM 0 HB2 ALA A 3 12.997 -6.633 -9.837 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.663 -4.896 -9.638 1.00 0.00 H new ATOM 48 N LYS A 4 10.097 -5.386 -7.249 1.00 0.00 N ATOM 49 CA LYS A 4 9.372 -4.491 -6.335 1.00 0.00 C ATOM 50 C LYS A 4 9.784 -3.018 -6.483 1.00 0.00 C ATOM 51 O LYS A 4 10.941 -2.739 -6.808 1.00 0.00 O ATOM 52 CB LYS A 4 9.538 -4.933 -4.870 1.00 0.00 C ATOM 53 CG LYS A 4 8.448 -5.942 -4.499 1.00 0.00 C ATOM 54 CD LYS A 4 8.056 -5.904 -3.021 1.00 0.00 C ATOM 55 CE LYS A 4 8.956 -6.755 -2.120 1.00 0.00 C ATOM 56 NZ LYS A 4 8.493 -8.162 -2.068 1.00 0.00 N ATOM 0 H LYS A 4 10.621 -6.127 -6.783 1.00 0.00 H new ATOM 0 HA LYS A 4 8.322 -4.567 -6.618 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.522 -5.379 -4.726 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.481 -4.066 -4.212 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.564 -5.748 -5.106 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.793 -6.945 -4.749 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.083 -4.871 -2.674 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.027 -6.248 -2.919 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.981 -6.721 -2.490 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.966 -6.336 -1.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.300 -8.786 -1.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.779 -8.265 -1.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.074 -8.424 -2.983 1.00 0.00 H new ATOM 70 N PRO A 5 8.862 -2.076 -6.188 1.00 0.00 N ATOM 71 CA PRO A 5 9.096 -0.650 -6.306 1.00 0.00 C ATOM 72 C PRO A 5 10.144 -0.253 -5.288 1.00 0.00 C ATOM 73 O PRO A 5 10.261 -0.862 -4.220 1.00 0.00 O ATOM 74 CB PRO A 5 7.757 0.044 -6.025 1.00 0.00 C ATOM 75 CG PRO A 5 7.021 -0.957 -5.146 1.00 0.00 C ATOM 76 CD PRO A 5 7.528 -2.294 -5.674 1.00 0.00 C ATOM 0 HA PRO A 5 9.457 -0.366 -7.295 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.897 0.998 -5.517 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.210 0.250 -6.945 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.258 -0.821 -4.091 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.939 -0.865 -5.245 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.539 -3.041 -4.880 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.871 -2.672 -6.458 1.00 0.00 H new ATOM 84 N GLU A 6 10.910 0.777 -5.628 1.00 0.00 N ATOM 85 CA GLU A 6 11.905 1.245 -4.690 1.00 0.00 C ATOM 86 C GLU A 6 11.222 1.947 -3.500 1.00 0.00 C ATOM 87 O GLU A 6 10.124 2.490 -3.646 1.00 0.00 O ATOM 88 CB GLU A 6 12.885 2.187 -5.412 1.00 0.00 C ATOM 89 CG GLU A 6 14.260 2.302 -4.726 1.00 0.00 C ATOM 90 CD GLU A 6 15.070 3.545 -5.146 1.00 0.00 C ATOM 91 OE1 GLU A 6 14.560 4.350 -5.958 1.00 0.00 O ATOM 92 OE2 GLU A 6 16.209 3.682 -4.643 1.00 0.00 O ATOM 0 H GLU A 6 10.862 1.283 -6.512 1.00 0.00 H new ATOM 0 HA GLU A 6 12.468 0.399 -4.296 1.00 0.00 H new ATOM 0 HB2 GLU A 6 13.028 1.834 -6.433 1.00 0.00 H new ATOM 0 HB3 GLU A 6 12.438 3.179 -5.478 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.115 2.324 -3.646 1.00 0.00 H new ATOM 0 HG3 GLU A 6 14.842 1.409 -4.951 1.00 0.00 H new ATOM 99 N ALA A 7 11.863 1.950 -2.327 1.00 0.00 N ATOM 100 CA ALA A 7 11.360 2.653 -1.146 1.00 0.00 C ATOM 101 C ALA A 7 11.091 4.129 -1.390 1.00 0.00 C ATOM 102 O ALA A 7 11.813 4.772 -2.162 1.00 0.00 O ATOM 103 CB ALA A 7 12.331 2.423 0.022 1.00 0.00 C ATOM 0 H ALA A 7 12.746 1.464 -2.171 1.00 0.00 H new ATOM 0 HA ALA A 7 10.385 2.237 -0.893 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.965 2.943 0.907 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.402 1.356 0.231 1.00 0.00 H new ATOM 0 HB3 ALA A 7 13.316 2.807 -0.243 1.00 0.00 H new ATOM 109 N PRO A 8 10.030 4.669 -0.750 1.00 0.00 N ATOM 110 CA PRO A 8 9.628 6.009 -1.037 1.00 0.00 C ATOM 111 C PRO A 8 10.640 6.993 -0.452 1.00 0.00 C ATOM 112 O PRO A 8 11.510 6.624 0.338 1.00 0.00 O ATOM 113 CB PRO A 8 8.243 6.202 -0.407 1.00 0.00 C ATOM 114 CG PRO A 8 8.323 5.272 0.788 1.00 0.00 C ATOM 115 CD PRO A 8 9.040 4.095 0.148 1.00 0.00 C ATOM 0 HA PRO A 8 9.584 6.191 -2.111 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.067 7.236 -0.111 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.440 5.925 -1.089 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.885 5.703 1.617 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.340 5.003 1.175 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.515 3.470 0.904 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.340 3.461 -0.397 1.00 0.00 H new ATOM 123 N GLY A 9 10.488 8.273 -0.784 1.00 0.00 N ATOM 124 CA GLY A 9 11.294 9.304 -0.142 1.00 0.00 C ATOM 125 C GLY A 9 10.973 9.421 1.354 1.00 0.00 C ATOM 126 O GLY A 9 9.806 9.469 1.740 1.00 0.00 O ATOM 0 H GLY A 9 9.827 8.615 -1.481 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.351 9.073 -0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.115 10.263 -0.629 1.00 0.00 H new ATOM 130 N GLU A 10 11.996 9.567 2.202 1.00 0.00 N ATOM 131 CA GLU A 10 11.805 9.896 3.626 1.00 0.00 C ATOM 132 C GLU A 10 11.030 11.212 3.835 1.00 0.00 C ATOM 133 O GLU A 10 10.336 11.371 4.839 1.00 0.00 O ATOM 134 CB GLU A 10 13.170 9.981 4.331 1.00 0.00 C ATOM 135 CG GLU A 10 13.691 8.621 4.814 1.00 0.00 C ATOM 136 CD GLU A 10 14.166 7.718 3.671 1.00 0.00 C ATOM 137 OE1 GLU A 10 15.164 8.096 3.013 1.00 0.00 O ATOM 138 OE2 GLU A 10 13.522 6.667 3.468 1.00 0.00 O ATOM 0 H GLU A 10 12.973 9.462 1.928 1.00 0.00 H new ATOM 0 HA GLU A 10 11.205 9.096 4.060 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.897 10.419 3.647 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.089 10.655 5.184 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.515 8.781 5.509 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.902 8.112 5.367 1.00 0.00 H new ATOM 145 N ASP A 11 11.096 12.112 2.847 1.00 0.00 N ATOM 146 CA ASP A 11 10.367 13.377 2.779 1.00 0.00 C ATOM 147 C ASP A 11 9.161 13.296 1.797 1.00 0.00 C ATOM 148 O ASP A 11 8.679 14.328 1.332 1.00 0.00 O ATOM 149 CB ASP A 11 11.374 14.512 2.463 1.00 0.00 C ATOM 150 CG ASP A 11 12.366 14.839 3.598 1.00 0.00 C ATOM 151 OD1 ASP A 11 12.117 14.439 4.760 1.00 0.00 O ATOM 152 OD2 ASP A 11 13.357 15.542 3.292 1.00 0.00 O ATOM 0 H ASP A 11 11.692 11.967 2.032 1.00 0.00 H new ATOM 0 HA ASP A 11 9.910 13.603 3.742 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.941 14.237 1.574 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.815 15.415 2.218 1.00 0.00 H new ATOM 157 N ALA A 12 8.669 12.082 1.468 1.00 0.00 N ATOM 158 CA ALA A 12 7.485 11.832 0.625 1.00 0.00 C ATOM 159 C ALA A 12 6.149 12.021 1.388 1.00 0.00 C ATOM 160 O ALA A 12 6.071 11.808 2.601 1.00 0.00 O ATOM 161 CB ALA A 12 7.565 10.413 -0.016 1.00 0.00 C ATOM 0 H ALA A 12 9.103 11.219 1.795 1.00 0.00 H new ATOM 0 HA ALA A 12 7.494 12.582 -0.166 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.684 10.243 -0.635 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.461 10.342 -0.633 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.606 9.660 0.771 1.00 0.00 H new ATOM 167 N SER A 13 5.072 12.380 0.671 1.00 0.00 N ATOM 168 CA SER A 13 3.709 12.520 1.217 1.00 0.00 C ATOM 169 C SER A 13 3.033 11.233 1.662 1.00 0.00 C ATOM 170 O SER A 13 3.232 10.173 1.083 1.00 0.00 O ATOM 171 CB SER A 13 2.778 13.200 0.194 1.00 0.00 C ATOM 172 OG SER A 13 2.974 14.597 0.097 1.00 0.00 O ATOM 0 H SER A 13 5.124 12.586 -0.327 1.00 0.00 H new ATOM 0 HA SER A 13 3.859 13.124 2.112 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.937 12.750 -0.786 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.742 13.004 0.471 1.00 0.00 H new ATOM 0 HG SER A 13 2.357 14.969 -0.567 1.00 0.00 H new ATOM 178 N PRO A 14 2.154 11.319 2.679 1.00 0.00 N ATOM 179 CA PRO A 14 1.713 10.161 3.412 1.00 0.00 C ATOM 180 C PRO A 14 0.775 9.255 2.622 1.00 0.00 C ATOM 181 O PRO A 14 0.697 8.052 2.865 1.00 0.00 O ATOM 182 CB PRO A 14 0.981 10.659 4.681 1.00 0.00 C ATOM 183 CG PRO A 14 0.755 12.128 4.364 1.00 0.00 C ATOM 184 CD PRO A 14 2.087 12.343 3.668 1.00 0.00 C ATOM 0 HA PRO A 14 2.593 9.562 3.645 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.043 10.129 4.845 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.584 10.524 5.579 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.106 12.306 3.719 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.623 12.748 5.250 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.141 13.333 3.216 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.917 12.268 4.371 1.00 0.00 H new ATOM 192 N GLU A 15 0.052 9.849 1.680 1.00 0.00 N ATOM 193 CA GLU A 15 -0.749 9.125 0.706 1.00 0.00 C ATOM 194 C GLU A 15 0.141 8.277 -0.232 1.00 0.00 C ATOM 195 O GLU A 15 -0.211 7.144 -0.567 1.00 0.00 O ATOM 196 CB GLU A 15 -1.575 10.169 -0.056 1.00 0.00 C ATOM 197 CG GLU A 15 -2.659 9.544 -0.939 1.00 0.00 C ATOM 198 CD GLU A 15 -3.770 8.893 -0.105 1.00 0.00 C ATOM 199 OE1 GLU A 15 -4.436 9.654 0.637 1.00 0.00 O ATOM 200 OE2 GLU A 15 -3.928 7.655 -0.221 1.00 0.00 O ATOM 0 H GLU A 15 0.006 10.862 1.572 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.413 8.413 1.196 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.042 10.847 0.658 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.909 10.769 -0.677 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.090 10.311 -1.583 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.209 8.796 -1.592 1.00 0.00 H new ATOM 207 N GLU A 16 1.336 8.777 -0.596 1.00 0.00 N ATOM 208 CA GLU A 16 2.323 8.037 -1.398 1.00 0.00 C ATOM 209 C GLU A 16 2.757 6.763 -0.671 1.00 0.00 C ATOM 210 O GLU A 16 2.814 5.679 -1.260 1.00 0.00 O ATOM 211 CB GLU A 16 3.559 8.914 -1.694 1.00 0.00 C ATOM 212 CG GLU A 16 4.520 8.255 -2.689 1.00 0.00 C ATOM 213 CD GLU A 16 5.755 9.123 -2.962 1.00 0.00 C ATOM 214 OE1 GLU A 16 5.561 10.283 -3.392 1.00 0.00 O ATOM 215 OE2 GLU A 16 6.880 8.608 -2.763 1.00 0.00 O ATOM 0 H GLU A 16 1.645 9.714 -0.339 1.00 0.00 H new ATOM 0 HA GLU A 16 1.852 7.766 -2.343 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.232 9.875 -2.091 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.088 9.117 -0.763 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.837 7.287 -2.299 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.997 8.065 -3.626 1.00 0.00 H new ATOM 222 N LEU A 17 3.018 6.919 0.632 1.00 0.00 N ATOM 223 CA LEU A 17 3.376 5.863 1.560 1.00 0.00 C ATOM 224 C LEU A 17 2.385 4.679 1.449 1.00 0.00 C ATOM 225 O LEU A 17 2.813 3.541 1.245 1.00 0.00 O ATOM 226 CB LEU A 17 3.522 6.503 2.977 1.00 0.00 C ATOM 227 CG LEU A 17 4.937 6.926 3.407 1.00 0.00 C ATOM 228 CD1 LEU A 17 6.019 5.838 3.351 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.354 8.158 2.604 1.00 0.00 C ATOM 0 H LEU A 17 2.981 7.834 1.081 1.00 0.00 H new ATOM 0 HA LEU A 17 4.339 5.411 1.322 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.877 7.381 3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.143 5.792 3.711 1.00 0.00 H new ATOM 0 HG LEU A 17 4.864 7.151 4.471 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.972 6.255 3.677 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.740 5.014 4.008 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.114 5.471 2.329 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.356 8.465 2.903 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.350 7.918 1.541 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.654 8.971 2.795 1.00 0.00 H new ATOM 241 N SER A 18 1.070 4.942 1.488 1.00 0.00 N ATOM 242 CA SER A 18 0.009 3.928 1.344 1.00 0.00 C ATOM 243 C SER A 18 0.109 3.120 0.043 1.00 0.00 C ATOM 244 O SER A 18 0.144 1.886 0.079 1.00 0.00 O ATOM 245 CB SER A 18 -1.373 4.586 1.432 1.00 0.00 C ATOM 246 OG SER A 18 -2.337 3.577 1.654 1.00 0.00 O ATOM 0 H SER A 18 0.705 5.885 1.623 1.00 0.00 H new ATOM 0 HA SER A 18 0.148 3.227 2.167 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.394 5.315 2.242 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.595 5.126 0.511 1.00 0.00 H new ATOM 0 HG SER A 18 -3.227 3.983 1.714 1.00 0.00 H new ATOM 252 N ARG A 19 0.180 3.814 -1.105 1.00 0.00 N ATOM 253 CA ARG A 19 0.347 3.203 -2.435 1.00 0.00 C ATOM 254 C ARG A 19 1.545 2.250 -2.449 1.00 0.00 C ATOM 255 O ARG A 19 1.388 1.089 -2.827 1.00 0.00 O ATOM 256 CB ARG A 19 0.492 4.301 -3.506 1.00 0.00 C ATOM 257 CG ARG A 19 -0.843 4.984 -3.851 1.00 0.00 C ATOM 258 CD ARG A 19 -0.638 6.331 -4.562 1.00 0.00 C ATOM 259 NE ARG A 19 0.189 6.217 -5.783 1.00 0.00 N ATOM 260 CZ ARG A 19 -0.196 5.789 -6.980 1.00 0.00 C ATOM 261 NH1 ARG A 19 -1.439 5.450 -7.228 1.00 0.00 N ATOM 262 NH2 ARG A 19 0.671 5.687 -7.958 1.00 0.00 N ATOM 0 H ARG A 19 0.122 4.832 -1.136 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.541 2.615 -2.666 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.198 5.053 -3.154 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.915 3.865 -4.411 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.433 4.325 -4.488 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.416 5.141 -2.937 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.610 6.749 -4.825 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.166 7.032 -3.873 1.00 0.00 H new ATOM 0 HE ARG A 19 1.165 6.499 -5.696 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.141 5.511 -6.491 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.703 5.125 -8.158 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.648 5.937 -7.802 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.369 5.358 -8.875 1.00 0.00 H new ATOM 276 N TYR A 20 2.708 2.726 -1.987 1.00 0.00 N ATOM 277 CA TYR A 20 3.931 1.932 -1.876 1.00 0.00 C ATOM 278 C TYR A 20 3.737 0.653 -1.041 1.00 0.00 C ATOM 279 O TYR A 20 4.087 -0.439 -1.493 1.00 0.00 O ATOM 280 CB TYR A 20 5.065 2.800 -1.304 1.00 0.00 C ATOM 281 CG TYR A 20 6.299 1.980 -0.986 1.00 0.00 C ATOM 282 CD1 TYR A 20 7.182 1.610 -2.018 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.520 1.517 0.328 1.00 0.00 C ATOM 284 CE1 TYR A 20 8.274 0.769 -1.740 1.00 0.00 C ATOM 285 CE2 TYR A 20 7.613 0.676 0.609 1.00 0.00 C ATOM 286 CZ TYR A 20 8.491 0.296 -0.430 1.00 0.00 C ATOM 287 OH TYR A 20 9.538 -0.536 -0.181 1.00 0.00 O ATOM 0 H TYR A 20 2.824 3.690 -1.675 1.00 0.00 H new ATOM 0 HA TYR A 20 4.200 1.601 -2.879 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.322 3.580 -2.021 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.718 3.300 -0.400 1.00 0.00 H new ATOM 0 HD1 TYR A 20 7.021 1.972 -3.023 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.848 1.809 1.121 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.949 0.484 -2.533 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.780 0.322 1.616 1.00 0.00 H new ATOM 0 HH TYR A 20 9.550 -0.771 0.770 1.00 0.00 H new ATOM 297 N TYR A 21 3.172 0.775 0.169 1.00 0.00 N ATOM 298 CA TYR A 21 2.912 -0.370 1.048 1.00 0.00 C ATOM 299 C TYR A 21 2.047 -1.440 0.371 1.00 0.00 C ATOM 300 O TYR A 21 2.404 -2.619 0.391 1.00 0.00 O ATOM 301 CB TYR A 21 2.259 0.098 2.357 1.00 0.00 C ATOM 302 CG TYR A 21 3.245 0.491 3.434 1.00 0.00 C ATOM 303 CD1 TYR A 21 4.037 -0.488 4.065 1.00 0.00 C ATOM 304 CD2 TYR A 21 3.349 1.837 3.824 1.00 0.00 C ATOM 305 CE1 TYR A 21 4.951 -0.108 5.066 1.00 0.00 C ATOM 306 CE2 TYR A 21 4.274 2.228 4.804 1.00 0.00 C ATOM 307 CZ TYR A 21 5.079 1.251 5.428 1.00 0.00 C ATOM 308 OH TYR A 21 5.964 1.620 6.389 1.00 0.00 O ATOM 0 H TYR A 21 2.883 1.670 0.564 1.00 0.00 H new ATOM 0 HA TYR A 21 3.875 -0.830 1.272 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.612 0.949 2.144 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.621 -0.700 2.737 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.943 -1.526 3.782 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.711 2.578 3.365 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.555 -0.856 5.558 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.369 3.268 5.079 1.00 0.00 H new ATOM 0 HH TYR A 21 5.925 2.591 6.514 1.00 0.00 H new ATOM 318 N ALA A 22 0.933 -1.035 -0.250 1.00 0.00 N ATOM 319 CA ALA A 22 0.080 -1.929 -1.032 1.00 0.00 C ATOM 320 C ALA A 22 0.865 -2.660 -2.140 1.00 0.00 C ATOM 321 O ALA A 22 0.783 -3.890 -2.231 1.00 0.00 O ATOM 322 CB ALA A 22 -1.114 -1.128 -1.566 1.00 0.00 C ATOM 0 H ALA A 22 0.599 -0.072 -0.222 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.299 -2.725 -0.390 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.759 -1.783 -2.152 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.679 -0.716 -0.730 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.754 -0.315 -2.197 1.00 0.00 H new ATOM 328 N SER A 23 1.685 -1.936 -2.921 1.00 0.00 N ATOM 329 CA SER A 23 2.529 -2.522 -3.975 1.00 0.00 C ATOM 330 C SER A 23 3.426 -3.664 -3.482 1.00 0.00 C ATOM 331 O SER A 23 3.641 -4.625 -4.224 1.00 0.00 O ATOM 332 CB SER A 23 3.446 -1.475 -4.613 1.00 0.00 C ATOM 333 OG SER A 23 2.771 -0.325 -5.074 1.00 0.00 O ATOM 0 H SER A 23 1.781 -0.924 -2.838 1.00 0.00 H new ATOM 0 HA SER A 23 1.816 -2.916 -4.700 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.199 -1.174 -3.884 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.976 -1.932 -5.449 1.00 0.00 H new ATOM 0 HG SER A 23 2.435 0.186 -4.308 1.00 0.00 H new ATOM 339 N LEU A 24 3.921 -3.585 -2.235 1.00 0.00 N ATOM 340 CA LEU A 24 4.732 -4.634 -1.614 1.00 0.00 C ATOM 341 C LEU A 24 3.999 -5.981 -1.695 1.00 0.00 C ATOM 342 O LEU A 24 4.505 -6.939 -2.285 1.00 0.00 O ATOM 343 CB LEU A 24 5.083 -4.250 -0.157 1.00 0.00 C ATOM 344 CG LEU A 24 6.420 -4.818 0.364 1.00 0.00 C ATOM 345 CD1 LEU A 24 6.636 -4.437 1.836 1.00 0.00 C ATOM 346 CD2 LEU A 24 6.543 -6.342 0.260 1.00 0.00 C ATOM 0 H LEU A 24 3.765 -2.781 -1.628 1.00 0.00 H new ATOM 0 HA LEU A 24 5.672 -4.736 -2.157 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.113 -3.163 -0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.281 -4.593 0.496 1.00 0.00 H new ATOM 0 HG LEU A 24 7.176 -4.375 -0.284 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.584 -4.848 2.183 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.654 -3.351 1.932 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.823 -4.841 2.439 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.512 -6.656 0.648 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.750 -6.812 0.842 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.455 -6.644 -0.784 1.00 0.00 H new ATOM 358 N ARG A 25 2.781 -6.024 -1.134 1.00 0.00 N ATOM 359 CA ARG A 25 1.918 -7.205 -1.132 1.00 0.00 C ATOM 360 C ARG A 25 1.528 -7.605 -2.553 1.00 0.00 C ATOM 361 O ARG A 25 1.532 -8.794 -2.846 1.00 0.00 O ATOM 362 CB ARG A 25 0.695 -6.952 -0.231 1.00 0.00 C ATOM 363 CG ARG A 25 0.003 -8.228 0.285 1.00 0.00 C ATOM 364 CD ARG A 25 -0.897 -8.912 -0.754 1.00 0.00 C ATOM 365 NE ARG A 25 -1.884 -9.805 -0.119 1.00 0.00 N ATOM 366 CZ ARG A 25 -3.042 -10.196 -0.637 1.00 0.00 C ATOM 367 NH1 ARG A 25 -3.401 -9.855 -1.856 1.00 0.00 N ATOM 368 NH2 ARG A 25 -3.871 -10.926 0.074 1.00 0.00 N ATOM 0 H ARG A 25 2.365 -5.222 -0.661 1.00 0.00 H new ATOM 0 HA ARG A 25 2.466 -8.051 -0.718 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.008 -6.353 0.624 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.032 -6.359 -0.786 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.765 -8.935 0.613 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.596 -7.976 1.160 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.417 -8.154 -1.340 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.281 -9.485 -1.447 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.654 -10.157 0.810 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.784 -9.277 -2.426 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.296 -10.169 -2.231 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.626 -11.194 1.027 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.760 -11.225 -0.327 1.00 0.00 H new ATOM 382 N HIS A 26 1.228 -6.650 -3.442 1.00 0.00 N ATOM 383 CA HIS A 26 0.864 -6.929 -4.840 1.00 0.00 C ATOM 384 C HIS A 26 1.917 -7.786 -5.554 1.00 0.00 C ATOM 385 O HIS A 26 1.590 -8.862 -6.058 1.00 0.00 O ATOM 386 CB HIS A 26 0.618 -5.627 -5.618 1.00 0.00 C ATOM 387 CG HIS A 26 -0.472 -4.741 -5.070 1.00 0.00 C ATOM 388 ND1 HIS A 26 -1.355 -5.045 -4.057 1.00 0.00 N ATOM 389 CD2 HIS A 26 -0.744 -3.465 -5.483 1.00 0.00 C ATOM 390 CE1 HIS A 26 -2.129 -3.967 -3.854 1.00 0.00 C ATOM 391 NE2 HIS A 26 -1.798 -2.983 -4.704 1.00 0.00 N ATOM 0 H HIS A 26 1.230 -5.656 -3.212 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.063 -7.502 -4.814 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.547 -5.058 -5.643 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.372 -5.881 -6.649 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.235 -2.928 -6.270 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.909 -3.901 -3.110 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.232 -2.062 -4.769 1.00 0.00 H new ATOM 399 N TYR A 27 3.184 -7.348 -5.565 1.00 0.00 N ATOM 400 CA TYR A 27 4.277 -8.149 -6.126 1.00 0.00 C ATOM 401 C TYR A 27 4.461 -9.463 -5.361 1.00 0.00 C ATOM 402 O TYR A 27 4.610 -10.520 -5.978 1.00 0.00 O ATOM 403 CB TYR A 27 5.579 -7.347 -6.106 1.00 0.00 C ATOM 404 CG TYR A 27 6.786 -8.141 -6.583 1.00 0.00 C ATOM 405 CD1 TYR A 27 7.479 -8.984 -5.689 1.00 0.00 C ATOM 406 CD2 TYR A 27 7.193 -8.073 -7.930 1.00 0.00 C ATOM 407 CE1 TYR A 27 8.581 -9.742 -6.128 1.00 0.00 C ATOM 408 CE2 TYR A 27 8.280 -8.845 -8.379 1.00 0.00 C ATOM 409 CZ TYR A 27 8.980 -9.677 -7.480 1.00 0.00 C ATOM 410 OH TYR A 27 10.032 -10.421 -7.915 1.00 0.00 O ATOM 0 H TYR A 27 3.475 -6.444 -5.192 1.00 0.00 H new ATOM 0 HA TYR A 27 4.017 -8.394 -7.156 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.463 -6.464 -6.735 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.764 -6.994 -5.092 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.161 -9.048 -4.659 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.670 -7.427 -8.619 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.119 -10.370 -5.433 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.580 -8.801 -9.416 1.00 0.00 H new ATOM 0 HH TYR A 27 10.173 -10.260 -8.871 1.00 0.00 H new ATOM 420 N LEU A 28 4.441 -9.412 -4.019 1.00 0.00 N ATOM 421 CA LEU A 28 4.596 -10.607 -3.188 1.00 0.00 C ATOM 422 C LEU A 28 3.521 -11.664 -3.516 1.00 0.00 C ATOM 423 O LEU A 28 3.793 -12.860 -3.482 1.00 0.00 O ATOM 424 CB LEU A 28 4.627 -10.198 -1.707 1.00 0.00 C ATOM 425 CG LEU A 28 5.391 -11.161 -0.775 1.00 0.00 C ATOM 426 CD1 LEU A 28 5.748 -10.400 0.508 1.00 0.00 C ATOM 427 CD2 LEU A 28 4.601 -12.431 -0.436 1.00 0.00 C ATOM 0 H LEU A 28 4.318 -8.549 -3.489 1.00 0.00 H new ATOM 0 HA LEU A 28 5.547 -11.090 -3.411 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.078 -9.209 -1.629 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.601 -10.110 -1.350 1.00 0.00 H new ATOM 0 HG LEU A 28 6.287 -11.498 -1.297 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.290 -11.061 1.184 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.374 -9.542 0.260 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.835 -10.055 0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.195 -13.064 0.222 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.672 -12.159 0.064 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.374 -12.974 -1.353 1.00 0.00 H new ATOM 439 N ASN A 29 2.325 -11.230 -3.932 1.00 0.00 N ATOM 440 CA ASN A 29 1.256 -12.105 -4.394 1.00 0.00 C ATOM 441 C ASN A 29 1.600 -12.828 -5.710 1.00 0.00 C ATOM 442 O ASN A 29 1.140 -13.944 -5.919 1.00 0.00 O ATOM 443 CB ASN A 29 -0.044 -11.295 -4.524 1.00 0.00 C ATOM 444 CG ASN A 29 -1.294 -12.156 -4.410 1.00 0.00 C ATOM 445 OD1 ASN A 29 -1.327 -13.186 -3.757 1.00 0.00 O ATOM 446 ND2 ASN A 29 -2.388 -11.725 -5.003 1.00 0.00 N ATOM 0 H ASN A 29 2.075 -10.241 -3.955 1.00 0.00 H new ATOM 0 HA ASN A 29 1.123 -12.891 -3.651 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.066 -10.527 -3.751 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.050 -10.780 -5.485 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.257 -12.252 -4.915 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.366 -10.864 -5.550 1.00 0.00 H new ATOM 453 N LEU A 30 2.415 -12.239 -6.596 1.00 0.00 N ATOM 454 CA LEU A 30 2.872 -12.888 -7.829 1.00 0.00 C ATOM 455 C LEU A 30 3.936 -13.963 -7.534 1.00 0.00 C ATOM 456 O LEU A 30 3.865 -15.061 -8.081 1.00 0.00 O ATOM 457 CB LEU A 30 3.389 -11.817 -8.808 1.00 0.00 C ATOM 458 CG LEU A 30 3.525 -12.322 -10.262 1.00 0.00 C ATOM 459 CD1 LEU A 30 2.172 -12.354 -10.998 1.00 0.00 C ATOM 460 CD2 LEU A 30 4.508 -11.434 -11.027 1.00 0.00 C ATOM 0 H LEU A 30 2.777 -11.293 -6.475 1.00 0.00 H new ATOM 0 HA LEU A 30 2.033 -13.405 -8.295 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.711 -10.963 -8.791 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.360 -11.460 -8.464 1.00 0.00 H new ATOM 0 HG LEU A 30 3.899 -13.345 -10.219 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.320 -12.716 -12.016 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.487 -13.020 -10.472 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.750 -11.349 -11.028 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.601 -11.793 -12.052 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.141 -10.408 -11.034 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.483 -11.468 -10.541 1.00 0.00 H new ATOM 472 N VAL A 31 4.883 -13.678 -6.627 1.00 0.00 N ATOM 473 CA VAL A 31 5.983 -14.592 -6.240 1.00 0.00 C ATOM 474 C VAL A 31 5.564 -15.685 -5.231 1.00 0.00 C ATOM 475 O VAL A 31 6.407 -16.372 -4.658 1.00 0.00 O ATOM 476 CB VAL A 31 7.217 -13.779 -5.777 1.00 0.00 C ATOM 477 CG1 VAL A 31 7.062 -13.237 -4.355 1.00 0.00 C ATOM 478 CG2 VAL A 31 8.540 -14.557 -5.898 1.00 0.00 C ATOM 0 H VAL A 31 4.911 -12.789 -6.128 1.00 0.00 H new ATOM 0 HA VAL A 31 6.263 -15.153 -7.132 1.00 0.00 H new ATOM 0 HB VAL A 31 7.265 -12.936 -6.466 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.955 -12.675 -4.080 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.192 -12.582 -4.308 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.928 -14.067 -3.662 1.00 0.00 H new ATOM 0 HG21 VAL A 31 9.364 -13.930 -5.557 1.00 0.00 H new ATOM 0 HG22 VAL A 31 8.491 -15.456 -5.284 1.00 0.00 H new ATOM 0 HG23 VAL A 31 8.704 -14.837 -6.939 1.00 0.00 H new ATOM 488 N THR A 32 4.258 -15.864 -5.005 1.00 0.00 N ATOM 489 CA THR A 32 3.705 -16.858 -4.067 1.00 0.00 C ATOM 490 C THR A 32 2.585 -17.717 -4.688 1.00 0.00 C ATOM 491 O THR A 32 1.872 -18.440 -3.993 1.00 0.00 O ATOM 492 CB THR A 32 3.344 -16.156 -2.744 1.00 0.00 C ATOM 493 OG1 THR A 32 3.344 -17.073 -1.672 1.00 0.00 O ATOM 494 CG2 THR A 32 2.018 -15.402 -2.811 1.00 0.00 C ATOM 0 H THR A 32 3.539 -15.314 -5.475 1.00 0.00 H new ATOM 0 HA THR A 32 4.466 -17.602 -3.833 1.00 0.00 H new ATOM 0 HB THR A 32 4.118 -15.409 -2.570 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.839 -17.874 -1.926 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.819 -14.929 -1.849 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.073 -14.638 -3.587 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.214 -16.100 -3.045 1.00 0.00 H new ATOM 502 N ARG A 33 2.442 -17.685 -6.022 1.00 0.00 N ATOM 503 CA ARG A 33 1.443 -18.453 -6.786 1.00 0.00 C ATOM 504 C ARG A 33 2.051 -19.733 -7.366 1.00 0.00 C ATOM 505 O ARG A 33 2.225 -19.877 -8.574 1.00 0.00 O ATOM 506 CB ARG A 33 0.821 -17.557 -7.865 1.00 0.00 C ATOM 507 CG ARG A 33 -0.143 -16.544 -7.233 1.00 0.00 C ATOM 508 CD ARG A 33 -0.353 -15.336 -8.146 1.00 0.00 C ATOM 509 NE ARG A 33 -1.180 -15.661 -9.319 1.00 0.00 N ATOM 510 CZ ARG A 33 -1.752 -14.785 -10.132 1.00 0.00 C ATOM 511 NH1 ARG A 33 -1.573 -13.492 -9.978 1.00 0.00 N ATOM 512 NH2 ARG A 33 -2.526 -15.195 -11.108 1.00 0.00 N ATOM 0 H ARG A 33 3.035 -17.107 -6.618 1.00 0.00 H new ATOM 0 HA ARG A 33 0.646 -18.773 -6.115 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.607 -17.031 -8.406 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.288 -18.170 -8.592 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.101 -17.025 -7.035 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.252 -16.213 -6.272 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.827 -14.534 -7.581 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.615 -14.962 -8.479 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.326 -16.649 -9.525 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.984 -13.145 -9.221 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.023 -12.835 -10.616 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.690 -16.192 -11.244 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.964 -14.516 -11.731 1.00 0.00 H new ATOM 526 N GLN A 34 2.367 -20.668 -6.470 1.00 0.00 N ATOM 527 CA GLN A 34 2.810 -22.015 -6.831 1.00 0.00 C ATOM 528 C GLN A 34 1.627 -22.939 -7.174 1.00 0.00 C ATOM 529 O GLN A 34 0.463 -22.541 -7.108 1.00 0.00 O ATOM 530 CB GLN A 34 3.714 -22.572 -5.716 1.00 0.00 C ATOM 531 CG GLN A 34 2.994 -22.927 -4.399 1.00 0.00 C ATOM 532 CD GLN A 34 2.389 -24.331 -4.399 1.00 0.00 C ATOM 533 OE1 GLN A 34 1.184 -24.524 -4.365 1.00 0.00 O ATOM 534 NE2 GLN A 34 3.209 -25.364 -4.460 1.00 0.00 N ATOM 0 H GLN A 34 2.322 -20.510 -5.463 1.00 0.00 H new ATOM 0 HA GLN A 34 3.401 -21.965 -7.745 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.215 -23.465 -6.089 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.490 -21.838 -5.500 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.700 -22.843 -3.573 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.204 -22.199 -4.217 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.217 -25.214 -4.489 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.834 -26.312 -4.478 1.00 0.00 H new ATOM 543 N ARG A 35 1.936 -24.191 -7.541 1.00 0.00 N ATOM 544 CA ARG A 35 0.960 -25.227 -7.888 1.00 0.00 C ATOM 545 C ARG A 35 1.312 -26.520 -7.150 1.00 0.00 C ATOM 546 O ARG A 35 2.321 -27.158 -7.456 1.00 0.00 O ATOM 547 CB ARG A 35 0.912 -25.428 -9.417 1.00 0.00 C ATOM 548 CG ARG A 35 0.709 -24.133 -10.227 1.00 0.00 C ATOM 549 CD ARG A 35 -0.667 -23.474 -10.025 1.00 0.00 C ATOM 550 NE ARG A 35 -1.709 -24.092 -10.866 1.00 0.00 N ATOM 551 CZ ARG A 35 -1.855 -23.933 -12.177 1.00 0.00 C ATOM 552 NH1 ARG A 35 -1.051 -23.158 -12.873 1.00 0.00 N ATOM 553 NH2 ARG A 35 -2.815 -24.558 -12.814 1.00 0.00 N ATOM 0 H ARG A 35 2.900 -24.517 -7.606 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.037 -24.918 -7.575 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.841 -25.900 -9.738 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.104 -26.120 -9.654 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.485 -23.419 -9.951 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.841 -24.355 -11.286 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.955 -23.552 -8.977 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.597 -22.412 -10.258 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.381 -24.699 -10.397 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.292 -22.661 -12.407 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.187 -23.055 -13.879 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.453 -25.169 -12.303 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.924 -24.434 -13.820 1.00 0.00 H new ATOM 567 N TYR A 36 0.511 -26.879 -6.141 1.00 0.00 N ATOM 568 CA TYR A 36 0.676 -28.085 -5.322 1.00 0.00 C ATOM 569 C TYR A 36 0.599 -29.378 -6.159 1.00 0.00 C ATOM 570 O TYR A 36 -0.419 -30.050 -6.261 1.00 0.00 O ATOM 571 CB TYR A 36 -0.324 -28.067 -4.154 1.00 0.00 C ATOM 572 CG TYR A 36 0.053 -29.026 -3.040 1.00 0.00 C ATOM 573 CD1 TYR A 36 1.009 -28.635 -2.083 1.00 0.00 C ATOM 574 CD2 TYR A 36 -0.522 -30.311 -2.970 1.00 0.00 C ATOM 575 CE1 TYR A 36 1.402 -29.526 -1.067 1.00 0.00 C ATOM 576 CE2 TYR A 36 -0.146 -31.200 -1.944 1.00 0.00 C ATOM 577 CZ TYR A 36 0.824 -30.813 -0.994 1.00 0.00 C ATOM 578 OH TYR A 36 1.237 -31.684 -0.030 1.00 0.00 O ATOM 0 H TYR A 36 -0.296 -26.320 -5.863 1.00 0.00 H new ATOM 0 HA TYR A 36 1.681 -28.079 -4.900 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.386 -27.056 -3.751 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.316 -28.323 -4.527 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.443 -27.647 -2.129 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -1.253 -30.615 -3.705 1.00 0.00 H new ATOM 0 HE1 TYR A 36 2.145 -29.226 -0.343 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.600 -32.178 -1.884 1.00 0.00 H new ATOM 0 HH TYR A 36 0.741 -32.525 -0.115 1.00 0.00 H new HETATM 588 N NH2 A 37 1.686 -29.736 -6.816 1.00 0.00 N TER 591 NH2 A 37