USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 297 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+ -156:sc= 0.347 (180deg=0.0988) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -141:sc= 1.21 (180deg=0.306) USER MOD Single : A 13 SER OG : rot -70:sc= 0.853 USER MOD Single : A 18 ASN : amide:sc= 1.14 K(o=1.1,f=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 104:sc= 1.23 USER MOD Single : A 26 HIS : no HD1:sc= -0.208 X(o=-0.21,f=-0.024) USER MOD Single : A 27 TYR OH : rot 120:sc= 0.0593 USER MOD Single : A 29 ASN : amide:sc= -0.307 K(o=-0.31,f=-3.2!) USER MOD Single : A 32 THR OG1 : rot -95:sc= 1.28 USER MOD Single : A 34 GLN : amide:sc=-0.00703 X(o=-0.007,f=-0.07) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 23.211 10.565 4.061 1.00 0.00 N ATOM 2 CA TYR A 1 23.179 9.756 2.824 1.00 0.00 C ATOM 3 C TYR A 1 24.484 9.905 2.050 1.00 0.00 C ATOM 4 O TYR A 1 25.041 11.002 1.960 1.00 0.00 O ATOM 5 CB TYR A 1 21.980 10.161 1.949 1.00 0.00 C ATOM 6 CG TYR A 1 22.138 11.495 1.243 1.00 0.00 C ATOM 7 CD1 TYR A 1 22.020 12.692 1.938 1.00 0.00 C ATOM 8 CD2 TYR A 1 22.401 11.553 -0.120 1.00 0.00 C ATOM 9 CE1 TYR A 1 22.166 13.909 1.296 1.00 0.00 C ATOM 10 CE2 TYR A 1 22.548 12.763 -0.769 1.00 0.00 C ATOM 11 CZ TYR A 1 22.427 13.938 -0.057 1.00 0.00 C ATOM 12 OH TYR A 1 22.574 15.147 -0.704 1.00 0.00 O ATOM 0 H1 TYR A 1 22.545 10.167 4.754 1.00 0.00 H new ATOM 0 H2 TYR A 1 24.172 10.554 4.458 1.00 0.00 H new ATOM 0 H3 TYR A 1 22.938 11.545 3.842 1.00 0.00 H new ATOM 0 HA TYR A 1 23.065 8.708 3.101 1.00 0.00 H new ATOM 0 HB2 TYR A 1 21.814 9.386 1.201 1.00 0.00 H new ATOM 0 HB3 TYR A 1 21.087 10.198 2.573 1.00 0.00 H new ATOM 0 HD1 TYR A 1 21.811 12.672 2.997 1.00 0.00 H new ATOM 0 HD2 TYR A 1 22.492 10.635 -0.682 1.00 0.00 H new ATOM 0 HE1 TYR A 1 22.076 14.831 1.852 1.00 0.00 H new ATOM 0 HE2 TYR A 1 22.757 12.789 -1.828 1.00 0.00 H new ATOM 0 HH TYR A 1 22.755 14.990 -1.654 1.00 0.00 H new ATOM 24 N PRO A 2 25.012 8.793 1.521 1.00 0.00 N ATOM 25 CA PRO A 2 26.187 8.810 0.664 1.00 0.00 C ATOM 26 C PRO A 2 25.805 8.981 -0.803 1.00 0.00 C ATOM 27 O PRO A 2 24.668 9.332 -1.114 1.00 0.00 O ATOM 28 CB PRO A 2 26.792 7.431 0.910 1.00 0.00 C ATOM 29 CG PRO A 2 25.621 6.540 1.183 1.00 0.00 C ATOM 30 CD PRO A 2 24.516 7.417 1.730 1.00 0.00 C ATOM 0 HA PRO A 2 26.866 9.635 0.881 1.00 0.00 H new ATOM 0 HB2 PRO A 2 27.357 7.087 0.043 1.00 0.00 H new ATOM 0 HB3 PRO A 2 27.482 7.447 1.754 1.00 0.00 H new ATOM 0 HG2 PRO A 2 25.298 6.037 0.271 1.00 0.00 H new ATOM 0 HG3 PRO A 2 25.887 5.763 1.899 1.00 0.00 H new ATOM 0 HD2 PRO A 2 23.576 7.248 1.205 1.00 0.00 H new ATOM 0 HD3 PRO A 2 24.332 7.215 2.785 1.00 0.00 H new ATOM 38 N ILE A 3 26.751 8.740 -1.700 1.00 0.00 N ATOM 39 CA ILE A 3 26.465 8.801 -3.125 1.00 0.00 C ATOM 40 C ILE A 3 25.834 7.488 -3.597 1.00 0.00 C ATOM 41 O ILE A 3 24.651 7.456 -3.931 1.00 0.00 O ATOM 42 CB ILE A 3 27.732 9.157 -3.954 1.00 0.00 C ATOM 43 CG1 ILE A 3 27.586 8.721 -5.417 1.00 0.00 C ATOM 44 CG2 ILE A 3 28.986 8.551 -3.332 1.00 0.00 C ATOM 45 CD1 ILE A 3 26.850 9.722 -6.284 1.00 0.00 C ATOM 0 H ILE A 3 27.715 8.502 -1.468 1.00 0.00 H new ATOM 0 HA ILE A 3 25.747 9.604 -3.291 1.00 0.00 H new ATOM 0 HB ILE A 3 27.836 10.242 -3.938 1.00 0.00 H new ATOM 0 HG12 ILE A 3 28.578 8.552 -5.836 1.00 0.00 H new ATOM 0 HG13 ILE A 3 27.058 7.768 -5.451 1.00 0.00 H new ATOM 0 HG21 ILE A 3 29.855 8.817 -3.933 1.00 0.00 H new ATOM 0 HG22 ILE A 3 29.113 8.936 -2.320 1.00 0.00 H new ATOM 0 HG23 ILE A 3 28.887 7.466 -3.297 1.00 0.00 H new ATOM 0 HD11 ILE A 3 26.787 9.343 -7.304 1.00 0.00 H new ATOM 0 HD12 ILE A 3 25.845 9.874 -5.891 1.00 0.00 H new ATOM 0 HD13 ILE A 3 27.388 10.670 -6.282 1.00 0.00 H new ATOM 57 N LYS A 4 26.614 6.410 -3.598 1.00 0.00 N ATOM 58 CA LYS A 4 26.095 5.092 -3.958 1.00 0.00 C ATOM 59 C LYS A 4 27.127 3.998 -3.726 1.00 0.00 C ATOM 60 O LYS A 4 28.087 3.861 -4.481 1.00 0.00 O ATOM 61 CB LYS A 4 25.634 5.066 -5.422 1.00 0.00 C ATOM 62 CG LYS A 4 25.092 3.716 -5.870 1.00 0.00 C ATOM 63 CD LYS A 4 25.985 3.074 -6.922 1.00 0.00 C ATOM 64 CE LYS A 4 25.364 1.809 -7.491 1.00 0.00 C ATOM 65 NZ LYS A 4 25.183 0.756 -6.457 1.00 0.00 N ATOM 0 H LYS A 4 27.604 6.422 -3.355 1.00 0.00 H new ATOM 0 HA LYS A 4 25.240 4.898 -3.311 1.00 0.00 H new ATOM 0 HB2 LYS A 4 24.862 5.822 -5.564 1.00 0.00 H new ATOM 0 HB3 LYS A 4 26.472 5.342 -6.062 1.00 0.00 H new ATOM 0 HG2 LYS A 4 25.009 3.053 -5.009 1.00 0.00 H new ATOM 0 HG3 LYS A 4 24.087 3.842 -6.273 1.00 0.00 H new ATOM 0 HD2 LYS A 4 26.166 3.785 -7.728 1.00 0.00 H new ATOM 0 HD3 LYS A 4 26.954 2.838 -6.482 1.00 0.00 H new ATOM 0 HE2 LYS A 4 24.398 2.049 -7.935 1.00 0.00 H new ATOM 0 HE3 LYS A 4 25.996 1.425 -8.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 25.405 -0.174 -6.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 25.820 0.943 -5.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 24.198 0.762 -6.125 1.00 0.00 H new ATOM 79 N PRO A 5 26.933 3.204 -2.666 1.00 0.00 N ATOM 80 CA PRO A 5 27.772 2.062 -2.365 1.00 0.00 C ATOM 81 C PRO A 5 27.245 0.786 -3.021 1.00 0.00 C ATOM 82 O PRO A 5 26.682 0.822 -4.122 1.00 0.00 O ATOM 83 CB PRO A 5 27.689 1.960 -0.833 1.00 0.00 C ATOM 84 CG PRO A 5 26.549 2.846 -0.410 1.00 0.00 C ATOM 85 CD PRO A 5 25.882 3.353 -1.663 1.00 0.00 C ATOM 0 HA PRO A 5 28.789 2.179 -2.739 1.00 0.00 H new ATOM 0 HB2 PRO A 5 27.517 0.930 -0.521 1.00 0.00 H new ATOM 0 HB3 PRO A 5 28.623 2.281 -0.371 1.00 0.00 H new ATOM 0 HG2 PRO A 5 25.840 2.292 0.205 1.00 0.00 H new ATOM 0 HG3 PRO A 5 26.913 3.677 0.194 1.00 0.00 H new ATOM 0 HD2 PRO A 5 24.996 2.770 -1.915 1.00 0.00 H new ATOM 0 HD3 PRO A 5 25.563 4.390 -1.561 1.00 0.00 H new ATOM 93 N GLU A 6 27.418 -0.336 -2.335 1.00 0.00 N ATOM 94 CA GLU A 6 26.941 -1.616 -2.828 1.00 0.00 C ATOM 95 C GLU A 6 25.630 -1.994 -2.150 1.00 0.00 C ATOM 96 O GLU A 6 24.948 -1.142 -1.572 1.00 0.00 O ATOM 97 CB GLU A 6 27.992 -2.702 -2.588 1.00 0.00 C ATOM 98 CG GLU A 6 29.209 -2.575 -3.489 1.00 0.00 C ATOM 99 CD GLU A 6 30.388 -3.383 -2.988 1.00 0.00 C ATOM 100 OE1 GLU A 6 30.358 -4.627 -3.098 1.00 0.00 O ATOM 101 OE2 GLU A 6 31.353 -2.781 -2.483 1.00 0.00 O ATOM 0 H GLU A 6 27.888 -0.383 -1.431 1.00 0.00 H new ATOM 0 HA GLU A 6 26.765 -1.529 -3.900 1.00 0.00 H new ATOM 0 HB2 GLU A 6 28.314 -2.662 -1.547 1.00 0.00 H new ATOM 0 HB3 GLU A 6 27.535 -3.680 -2.743 1.00 0.00 H new ATOM 0 HG2 GLU A 6 28.948 -2.904 -4.495 1.00 0.00 H new ATOM 0 HG3 GLU A 6 29.496 -1.526 -3.561 1.00 0.00 H new ATOM 108 N ALA A 7 25.292 -3.270 -2.225 1.00 0.00 N ATOM 109 CA ALA A 7 24.061 -3.790 -1.654 1.00 0.00 C ATOM 110 C ALA A 7 24.137 -5.312 -1.602 1.00 0.00 C ATOM 111 O ALA A 7 25.001 -5.900 -2.253 1.00 0.00 O ATOM 112 CB ALA A 7 22.864 -3.343 -2.488 1.00 0.00 C ATOM 0 H ALA A 7 25.865 -3.977 -2.685 1.00 0.00 H new ATOM 0 HA ALA A 7 23.935 -3.402 -0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 7 21.948 -3.739 -2.050 1.00 0.00 H new ATOM 0 HB2 ALA A 7 22.818 -2.254 -2.504 1.00 0.00 H new ATOM 0 HB3 ALA A 7 22.970 -3.716 -3.507 1.00 0.00 H new ATOM 118 N PRO A 8 23.267 -5.972 -0.816 1.00 0.00 N ATOM 119 CA PRO A 8 23.180 -7.435 -0.810 1.00 0.00 C ATOM 120 C PRO A 8 22.841 -7.963 -2.203 1.00 0.00 C ATOM 121 O PRO A 8 22.176 -7.282 -2.987 1.00 0.00 O ATOM 122 CB PRO A 8 22.050 -7.736 0.183 1.00 0.00 C ATOM 123 CG PRO A 8 21.299 -6.456 0.324 1.00 0.00 C ATOM 124 CD PRO A 8 22.309 -5.364 0.120 1.00 0.00 C ATOM 0 HA PRO A 8 24.119 -7.912 -0.529 1.00 0.00 H new ATOM 0 HB2 PRO A 8 21.404 -8.533 -0.186 1.00 0.00 H new ATOM 0 HB3 PRO A 8 22.447 -8.067 1.143 1.00 0.00 H new ATOM 0 HG2 PRO A 8 20.498 -6.390 -0.412 1.00 0.00 H new ATOM 0 HG3 PRO A 8 20.835 -6.381 1.308 1.00 0.00 H new ATOM 0 HD2 PRO A 8 21.854 -4.465 -0.295 1.00 0.00 H new ATOM 0 HD3 PRO A 8 22.787 -5.076 1.056 1.00 0.00 H new ATOM 132 N GLY A 9 23.282 -9.171 -2.510 1.00 0.00 N ATOM 133 CA GLY A 9 23.157 -9.672 -3.853 1.00 0.00 C ATOM 134 C GLY A 9 22.164 -10.794 -3.947 1.00 0.00 C ATOM 135 O GLY A 9 21.263 -10.767 -4.787 1.00 0.00 O ATOM 0 H GLY A 9 23.724 -9.811 -1.850 1.00 0.00 H new ATOM 0 HA2 GLY A 9 22.851 -8.862 -4.515 1.00 0.00 H new ATOM 0 HA3 GLY A 9 24.130 -10.019 -4.202 1.00 0.00 H new ATOM 139 N GLU A 10 22.306 -11.779 -3.075 1.00 0.00 N ATOM 140 CA GLU A 10 21.457 -12.952 -3.141 1.00 0.00 C ATOM 141 C GLU A 10 20.853 -13.297 -1.785 1.00 0.00 C ATOM 142 O GLU A 10 19.678 -13.031 -1.533 1.00 0.00 O ATOM 143 CB GLU A 10 22.235 -14.150 -3.690 1.00 0.00 C ATOM 144 CG GLU A 10 22.749 -13.951 -5.107 1.00 0.00 C ATOM 145 CD GLU A 10 22.388 -15.096 -6.026 1.00 0.00 C ATOM 146 OE1 GLU A 10 21.286 -15.066 -6.620 1.00 0.00 O ATOM 147 OE2 GLU A 10 23.201 -16.025 -6.170 1.00 0.00 O ATOM 0 H GLU A 10 22.994 -11.789 -2.322 1.00 0.00 H new ATOM 0 HA GLU A 10 20.637 -12.717 -3.819 1.00 0.00 H new ATOM 0 HB2 GLU A 10 23.080 -14.355 -3.032 1.00 0.00 H new ATOM 0 HB3 GLU A 10 21.592 -15.030 -3.667 1.00 0.00 H new ATOM 0 HG2 GLU A 10 22.340 -13.024 -5.510 1.00 0.00 H new ATOM 0 HG3 GLU A 10 23.833 -13.838 -5.083 1.00 0.00 H new ATOM 154 N ASP A 11 21.663 -13.871 -0.909 1.00 0.00 N ATOM 155 CA ASP A 11 21.167 -14.397 0.358 1.00 0.00 C ATOM 156 C ASP A 11 21.324 -13.374 1.478 1.00 0.00 C ATOM 157 O ASP A 11 20.563 -13.380 2.449 1.00 0.00 O ATOM 158 CB ASP A 11 21.925 -15.686 0.704 1.00 0.00 C ATOM 159 CG ASP A 11 21.400 -16.380 1.945 1.00 0.00 C ATOM 160 OD1 ASP A 11 20.429 -17.155 1.834 1.00 0.00 O ATOM 161 OD2 ASP A 11 21.983 -16.184 3.033 1.00 0.00 O ATOM 0 H ASP A 11 22.667 -13.986 -1.050 1.00 0.00 H new ATOM 0 HA ASP A 11 20.104 -14.614 0.254 1.00 0.00 H new ATOM 0 HB2 ASP A 11 21.863 -16.372 -0.140 1.00 0.00 H new ATOM 0 HB3 ASP A 11 22.980 -15.451 0.847 1.00 0.00 H new ATOM 166 N ALA A 12 22.303 -12.487 1.317 1.00 0.00 N ATOM 167 CA ALA A 12 22.689 -11.538 2.358 1.00 0.00 C ATOM 168 C ALA A 12 23.186 -12.295 3.576 1.00 0.00 C ATOM 169 O ALA A 12 22.901 -11.930 4.717 1.00 0.00 O ATOM 170 CB ALA A 12 21.551 -10.597 2.734 1.00 0.00 C ATOM 0 H ALA A 12 22.851 -12.406 0.461 1.00 0.00 H new ATOM 0 HA ALA A 12 23.491 -10.915 1.963 1.00 0.00 H new ATOM 0 HB1 ALA A 12 21.888 -9.911 3.511 1.00 0.00 H new ATOM 0 HB2 ALA A 12 21.244 -10.028 1.856 1.00 0.00 H new ATOM 0 HB3 ALA A 12 20.706 -11.178 3.104 1.00 0.00 H new ATOM 176 N SER A 13 23.917 -13.368 3.307 1.00 0.00 N ATOM 177 CA SER A 13 24.512 -14.191 4.345 1.00 0.00 C ATOM 178 C SER A 13 25.452 -13.355 5.217 1.00 0.00 C ATOM 179 O SER A 13 25.836 -12.251 4.831 1.00 0.00 O ATOM 180 CB SER A 13 25.262 -15.350 3.690 1.00 0.00 C ATOM 181 OG SER A 13 24.558 -15.832 2.559 1.00 0.00 O ATOM 0 H SER A 13 24.113 -13.691 2.360 1.00 0.00 H new ATOM 0 HA SER A 13 23.730 -14.590 4.991 1.00 0.00 H new ATOM 0 HB2 SER A 13 26.258 -15.022 3.391 1.00 0.00 H new ATOM 0 HB3 SER A 13 25.395 -16.156 4.411 1.00 0.00 H new ATOM 0 HG SER A 13 23.740 -16.285 2.852 1.00 0.00 H new ATOM 187 N PRO A 14 25.824 -13.859 6.410 1.00 0.00 N ATOM 188 CA PRO A 14 26.680 -13.129 7.357 1.00 0.00 C ATOM 189 C PRO A 14 27.939 -12.518 6.729 1.00 0.00 C ATOM 190 O PRO A 14 28.392 -11.470 7.165 1.00 0.00 O ATOM 191 CB PRO A 14 27.055 -14.197 8.386 1.00 0.00 C ATOM 192 CG PRO A 14 25.911 -15.151 8.369 1.00 0.00 C ATOM 193 CD PRO A 14 25.409 -15.173 6.951 1.00 0.00 C ATOM 0 HA PRO A 14 26.156 -12.267 7.769 1.00 0.00 H new ATOM 0 HB2 PRO A 14 27.989 -14.693 8.121 1.00 0.00 H new ATOM 0 HB3 PRO A 14 27.195 -13.763 9.376 1.00 0.00 H new ATOM 0 HG2 PRO A 14 26.227 -16.145 8.686 1.00 0.00 H new ATOM 0 HG3 PRO A 14 25.127 -14.832 9.055 1.00 0.00 H new ATOM 0 HD2 PRO A 14 25.846 -15.995 6.384 1.00 0.00 H new ATOM 0 HD3 PRO A 14 24.327 -15.298 6.911 1.00 0.00 H new ATOM 201 N GLU A 15 28.503 -13.162 5.710 1.00 0.00 N ATOM 202 CA GLU A 15 29.680 -12.612 5.036 1.00 0.00 C ATOM 203 C GLU A 15 29.270 -11.738 3.850 1.00 0.00 C ATOM 204 O GLU A 15 29.995 -10.837 3.446 1.00 0.00 O ATOM 205 CB GLU A 15 30.611 -13.740 4.577 1.00 0.00 C ATOM 206 CG GLU A 15 31.939 -13.252 4.012 1.00 0.00 C ATOM 207 CD GLU A 15 32.722 -12.388 4.988 1.00 0.00 C ATOM 208 OE1 GLU A 15 33.445 -12.950 5.838 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.636 -11.146 4.897 1.00 0.00 O ATOM 0 H GLU A 15 28.172 -14.051 5.336 1.00 0.00 H new ATOM 0 HA GLU A 15 30.219 -11.986 5.748 1.00 0.00 H new ATOM 0 HB2 GLU A 15 30.807 -14.402 5.421 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.101 -14.333 3.818 1.00 0.00 H new ATOM 0 HG2 GLU A 15 32.546 -14.113 3.731 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.752 -12.683 3.101 1.00 0.00 H new ATOM 216 N GLU A 16 28.086 -11.985 3.319 1.00 0.00 N ATOM 217 CA GLU A 16 27.590 -11.235 2.174 1.00 0.00 C ATOM 218 C GLU A 16 27.183 -9.830 2.602 1.00 0.00 C ATOM 219 O GLU A 16 27.612 -8.832 2.011 1.00 0.00 O ATOM 220 CB GLU A 16 26.400 -11.957 1.543 1.00 0.00 C ATOM 221 CG GLU A 16 26.262 -11.737 0.044 1.00 0.00 C ATOM 222 CD GLU A 16 24.872 -12.070 -0.462 1.00 0.00 C ATOM 223 OE1 GLU A 16 24.429 -13.222 -0.282 1.00 0.00 O ATOM 224 OE2 GLU A 16 24.205 -11.180 -1.026 1.00 0.00 O ATOM 0 H GLU A 16 27.446 -12.701 3.662 1.00 0.00 H new ATOM 0 HA GLU A 16 28.387 -11.161 1.434 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.494 -13.026 1.735 1.00 0.00 H new ATOM 0 HB3 GLU A 16 25.485 -11.624 2.034 1.00 0.00 H new ATOM 0 HG2 GLU A 16 26.492 -10.698 -0.191 1.00 0.00 H new ATOM 0 HG3 GLU A 16 26.994 -12.352 -0.480 1.00 0.00 H new ATOM 231 N LEU A 17 26.372 -9.747 3.653 1.00 0.00 N ATOM 232 CA LEU A 17 25.941 -8.451 4.148 1.00 0.00 C ATOM 233 C LEU A 17 27.095 -7.758 4.863 1.00 0.00 C ATOM 234 O LEU A 17 27.137 -6.540 4.930 1.00 0.00 O ATOM 235 CB LEU A 17 24.643 -8.557 5.003 1.00 0.00 C ATOM 236 CG LEU A 17 24.742 -8.732 6.536 1.00 0.00 C ATOM 237 CD1 LEU A 17 25.683 -9.855 6.921 1.00 0.00 C ATOM 238 CD2 LEU A 17 25.126 -7.427 7.223 1.00 0.00 C ATOM 0 H LEU A 17 26.007 -10.548 4.168 1.00 0.00 H new ATOM 0 HA LEU A 17 25.666 -7.820 3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.057 -7.657 4.816 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.068 -9.398 4.617 1.00 0.00 H new ATOM 0 HG LEU A 17 23.749 -9.012 6.888 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.721 -9.941 8.007 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.325 -10.792 6.495 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.681 -9.641 6.539 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.186 -7.587 8.300 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.094 -7.091 6.851 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.373 -6.669 7.010 1.00 0.00 H new ATOM 250 N ASN A 18 28.053 -8.550 5.348 1.00 0.00 N ATOM 251 CA ASN A 18 29.264 -8.010 5.964 1.00 0.00 C ATOM 252 C ASN A 18 30.179 -7.441 4.890 1.00 0.00 C ATOM 253 O ASN A 18 30.814 -6.401 5.085 1.00 0.00 O ATOM 254 CB ASN A 18 30.011 -9.090 6.754 1.00 0.00 C ATOM 255 CG ASN A 18 31.332 -8.587 7.307 1.00 0.00 C ATOM 256 OD1 ASN A 18 31.366 -7.663 8.123 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.428 -9.192 6.872 1.00 0.00 N ATOM 0 H ASN A 18 28.012 -9.569 5.325 1.00 0.00 H new ATOM 0 HA ASN A 18 28.970 -7.220 6.655 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.384 -9.436 7.575 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.193 -9.949 6.108 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.343 -8.897 7.213 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.357 -9.953 6.196 1.00 0.00 H new ATOM 264 N ARG A 19 30.241 -8.134 3.757 1.00 0.00 N ATOM 265 CA ARG A 19 30.998 -7.658 2.608 1.00 0.00 C ATOM 266 C ARG A 19 30.537 -6.261 2.229 1.00 0.00 C ATOM 267 O ARG A 19 31.315 -5.306 2.254 1.00 0.00 O ATOM 268 CB ARG A 19 30.813 -8.603 1.420 1.00 0.00 C ATOM 269 CG ARG A 19 32.115 -9.152 0.863 1.00 0.00 C ATOM 270 CD ARG A 19 32.012 -9.419 -0.633 1.00 0.00 C ATOM 271 NE ARG A 19 31.400 -8.300 -1.352 1.00 0.00 N ATOM 272 CZ ARG A 19 30.429 -8.433 -2.258 1.00 0.00 C ATOM 273 NH1 ARG A 19 29.979 -9.637 -2.589 1.00 0.00 N ATOM 274 NH2 ARG A 19 29.921 -7.357 -2.851 1.00 0.00 N ATOM 0 H ARG A 19 29.774 -9.029 3.612 1.00 0.00 H new ATOM 0 HA ARG A 19 32.055 -7.630 2.873 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.180 -9.436 1.726 1.00 0.00 H new ATOM 0 HB3 ARG A 19 30.284 -8.075 0.627 1.00 0.00 H new ATOM 0 HG2 ARG A 19 32.921 -8.443 1.053 1.00 0.00 H new ATOM 0 HG3 ARG A 19 32.374 -10.075 1.382 1.00 0.00 H new ATOM 0 HD2 ARG A 19 33.007 -9.608 -1.036 1.00 0.00 H new ATOM 0 HD3 ARG A 19 31.424 -10.321 -0.800 1.00 0.00 H new ATOM 0 HE ARG A 19 31.737 -7.359 -1.148 1.00 0.00 H new ATOM 0 HH11 ARG A 19 30.375 -10.468 -2.150 1.00 0.00 H new ATOM 0 HH12 ARG A 19 29.237 -9.731 -3.282 1.00 0.00 H new ATOM 0 HH21 ARG A 19 30.273 -6.430 -2.614 1.00 0.00 H new ATOM 0 HH22 ARG A 19 29.179 -7.459 -3.543 1.00 0.00 H new ATOM 288 N TYR A 20 29.250 -6.144 1.919 1.00 0.00 N ATOM 289 CA TYR A 20 28.661 -4.863 1.548 1.00 0.00 C ATOM 290 C TYR A 20 28.758 -3.869 2.712 1.00 0.00 C ATOM 291 O TYR A 20 28.942 -2.666 2.510 1.00 0.00 O ATOM 292 CB TYR A 20 27.201 -5.087 1.096 1.00 0.00 C ATOM 293 CG TYR A 20 26.163 -4.239 1.799 1.00 0.00 C ATOM 294 CD1 TYR A 20 25.555 -4.675 2.972 1.00 0.00 C ATOM 295 CD2 TYR A 20 25.781 -3.008 1.281 1.00 0.00 C ATOM 296 CE1 TYR A 20 24.598 -3.907 3.607 1.00 0.00 C ATOM 297 CE2 TYR A 20 24.829 -2.235 1.911 1.00 0.00 C ATOM 298 CZ TYR A 20 24.242 -2.688 3.073 1.00 0.00 C ATOM 299 OH TYR A 20 23.293 -1.919 3.703 1.00 0.00 O ATOM 0 H TYR A 20 28.593 -6.924 1.918 1.00 0.00 H new ATOM 0 HA TYR A 20 29.214 -4.429 0.715 1.00 0.00 H new ATOM 0 HB2 TYR A 20 27.137 -4.894 0.025 1.00 0.00 H new ATOM 0 HB3 TYR A 20 26.950 -6.137 1.247 1.00 0.00 H new ATOM 0 HD1 TYR A 20 25.836 -5.629 3.393 1.00 0.00 H new ATOM 0 HD2 TYR A 20 26.237 -2.651 0.370 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.132 -4.260 4.515 1.00 0.00 H new ATOM 0 HE2 TYR A 20 24.545 -1.279 1.496 1.00 0.00 H new ATOM 0 HH TYR A 20 23.157 -1.089 3.199 1.00 0.00 H new ATOM 309 N TYR A 21 28.672 -4.395 3.928 1.00 0.00 N ATOM 310 CA TYR A 21 28.729 -3.594 5.147 1.00 0.00 C ATOM 311 C TYR A 21 30.052 -2.849 5.273 1.00 0.00 C ATOM 312 O TYR A 21 30.088 -1.619 5.314 1.00 0.00 O ATOM 313 CB TYR A 21 28.563 -4.505 6.359 1.00 0.00 C ATOM 314 CG TYR A 21 27.810 -3.882 7.497 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.425 -3.801 7.479 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.488 -3.386 8.596 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.735 -3.245 8.531 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.811 -2.826 9.651 1.00 0.00 C ATOM 319 CZ TYR A 21 26.431 -2.753 9.618 1.00 0.00 C ATOM 320 OH TYR A 21 25.752 -2.197 10.673 1.00 0.00 O ATOM 0 H TYR A 21 28.560 -5.394 4.098 1.00 0.00 H new ATOM 0 HA TYR A 21 27.924 -2.860 5.100 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.045 -5.413 6.049 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.550 -4.805 6.712 1.00 0.00 H new ATOM 0 HD1 TYR A 21 25.881 -4.180 6.627 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.566 -3.440 8.625 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.656 -3.193 8.507 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.354 -2.444 10.503 1.00 0.00 H new ATOM 0 HH TYR A 21 26.391 -1.902 11.354 1.00 0.00 H new ATOM 330 N ALA A 22 31.138 -3.603 5.335 1.00 0.00 N ATOM 331 CA ALA A 22 32.451 -3.026 5.546 1.00 0.00 C ATOM 332 C ALA A 22 32.922 -2.269 4.307 1.00 0.00 C ATOM 333 O ALA A 22 33.757 -1.364 4.398 1.00 0.00 O ATOM 334 CB ALA A 22 33.441 -4.104 5.946 1.00 0.00 C ATOM 0 H ALA A 22 31.133 -4.619 5.242 1.00 0.00 H new ATOM 0 HA ALA A 22 32.386 -2.306 6.362 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.423 -3.657 6.101 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.109 -4.579 6.869 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.504 -4.852 5.155 1.00 0.00 H new ATOM 340 N SER A 23 32.371 -2.624 3.150 1.00 0.00 N ATOM 341 CA SER A 23 32.647 -1.888 1.925 1.00 0.00 C ATOM 342 C SER A 23 31.912 -0.547 1.931 1.00 0.00 C ATOM 343 O SER A 23 32.340 0.403 1.291 1.00 0.00 O ATOM 344 CB SER A 23 32.252 -2.711 0.700 1.00 0.00 C ATOM 345 OG SER A 23 32.936 -3.954 0.690 1.00 0.00 O ATOM 0 H SER A 23 31.734 -3.413 3.037 1.00 0.00 H new ATOM 0 HA SER A 23 33.719 -1.695 1.875 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.176 -2.882 0.702 1.00 0.00 H new ATOM 0 HB3 SER A 23 32.484 -2.155 -0.208 1.00 0.00 H new ATOM 0 HG SER A 23 32.321 -4.668 0.961 1.00 0.00 H new ATOM 351 N LEU A 24 30.816 -0.475 2.680 1.00 0.00 N ATOM 352 CA LEU A 24 30.097 0.769 2.887 1.00 0.00 C ATOM 353 C LEU A 24 30.908 1.651 3.811 1.00 0.00 C ATOM 354 O LEU A 24 31.017 2.848 3.604 1.00 0.00 O ATOM 355 CB LEU A 24 28.724 0.505 3.505 1.00 0.00 C ATOM 356 CG LEU A 24 27.603 1.429 3.031 1.00 0.00 C ATOM 357 CD1 LEU A 24 26.316 0.646 2.847 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.389 2.568 4.018 1.00 0.00 C ATOM 0 H LEU A 24 30.405 -1.277 3.158 1.00 0.00 H new ATOM 0 HA LEU A 24 29.950 1.261 1.926 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.439 -0.525 3.289 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.809 0.591 4.588 1.00 0.00 H new ATOM 0 HG LEU A 24 27.895 1.856 2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 24 25.527 1.318 2.509 1.00 0.00 H new ATOM 0 HD12 LEU A 24 26.469 -0.137 2.104 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.026 0.194 3.796 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.587 3.213 3.661 1.00 0.00 H new ATOM 0 HD22 LEU A 24 27.120 2.160 4.992 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.307 3.148 4.109 1.00 0.00 H new ATOM 370 N ARG A 25 31.488 1.036 4.834 1.00 0.00 N ATOM 371 CA ARG A 25 32.360 1.748 5.755 1.00 0.00 C ATOM 372 C ARG A 25 33.597 2.252 5.021 1.00 0.00 C ATOM 373 O ARG A 25 34.071 3.359 5.268 1.00 0.00 O ATOM 374 CB ARG A 25 32.765 0.843 6.920 1.00 0.00 C ATOM 375 CG ARG A 25 33.011 1.593 8.219 1.00 0.00 C ATOM 376 CD ARG A 25 31.910 2.603 8.490 1.00 0.00 C ATOM 377 NE ARG A 25 32.341 3.977 8.217 1.00 0.00 N ATOM 378 CZ ARG A 25 31.516 5.024 8.192 1.00 0.00 C ATOM 379 NH1 ARG A 25 30.230 4.872 8.486 1.00 0.00 N ATOM 380 NH2 ARG A 25 31.983 6.229 7.893 1.00 0.00 N ATOM 0 H ARG A 25 31.369 0.045 5.046 1.00 0.00 H new ATOM 0 HA ARG A 25 31.817 2.603 6.157 1.00 0.00 H new ATOM 0 HB2 ARG A 25 31.983 0.101 7.081 1.00 0.00 H new ATOM 0 HB3 ARG A 25 33.669 0.298 6.648 1.00 0.00 H new ATOM 0 HG2 ARG A 25 33.069 0.884 9.045 1.00 0.00 H new ATOM 0 HG3 ARG A 25 33.972 2.104 8.170 1.00 0.00 H new ATOM 0 HD2 ARG A 25 31.043 2.367 7.874 1.00 0.00 H new ATOM 0 HD3 ARG A 25 31.594 2.523 9.530 1.00 0.00 H new ATOM 0 HE ARG A 25 33.331 4.142 8.035 1.00 0.00 H new ATOM 0 HH11 ARG A 25 29.869 3.951 8.733 1.00 0.00 H new ATOM 0 HH12 ARG A 25 29.604 5.677 8.465 1.00 0.00 H new ATOM 0 HH21 ARG A 25 32.973 6.354 7.682 1.00 0.00 H new ATOM 0 HH22 ARG A 25 31.352 7.030 7.874 1.00 0.00 H new ATOM 394 N HIS A 26 34.108 1.431 4.115 1.00 0.00 N ATOM 395 CA HIS A 26 35.261 1.803 3.303 1.00 0.00 C ATOM 396 C HIS A 26 34.876 2.898 2.322 1.00 0.00 C ATOM 397 O HIS A 26 35.553 3.922 2.220 1.00 0.00 O ATOM 398 CB HIS A 26 35.803 0.589 2.539 1.00 0.00 C ATOM 399 CG HIS A 26 37.094 0.055 3.088 1.00 0.00 C ATOM 400 ND1 HIS A 26 37.367 -1.294 3.179 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.189 0.691 3.574 1.00 0.00 C ATOM 402 CE1 HIS A 26 38.568 -1.463 3.696 1.00 0.00 C ATOM 403 NE2 HIS A 26 39.090 -0.279 3.945 1.00 0.00 N ATOM 0 H HIS A 26 33.742 0.499 3.922 1.00 0.00 H new ATOM 0 HA HIS A 26 36.042 2.172 3.967 1.00 0.00 H new ATOM 0 HB2 HIS A 26 35.055 -0.204 2.558 1.00 0.00 H new ATOM 0 HB3 HIS A 26 35.949 0.864 1.495 1.00 0.00 H new ATOM 0 HD2 HIS A 26 38.327 1.759 3.654 1.00 0.00 H new ATOM 0 HE1 HIS A 26 39.045 -2.414 3.884 1.00 0.00 H new ATOM 0 HE2 HIS A 26 40.012 -0.110 4.347 1.00 0.00 H new ATOM 412 N TYR A 27 33.773 2.677 1.619 1.00 0.00 N ATOM 413 CA TYR A 27 33.249 3.648 0.671 1.00 0.00 C ATOM 414 C TYR A 27 33.001 4.981 1.356 1.00 0.00 C ATOM 415 O TYR A 27 33.479 6.019 0.907 1.00 0.00 O ATOM 416 CB TYR A 27 31.939 3.139 0.058 1.00 0.00 C ATOM 417 CG TYR A 27 31.522 3.873 -1.198 1.00 0.00 C ATOM 418 CD1 TYR A 27 32.361 3.924 -2.303 1.00 0.00 C ATOM 419 CD2 TYR A 27 30.289 4.518 -1.283 1.00 0.00 C ATOM 420 CE1 TYR A 27 31.991 4.596 -3.453 1.00 0.00 C ATOM 421 CE2 TYR A 27 29.916 5.188 -2.426 1.00 0.00 C ATOM 422 CZ TYR A 27 30.767 5.226 -3.508 1.00 0.00 C ATOM 423 OH TYR A 27 30.390 5.898 -4.649 1.00 0.00 O ATOM 0 H TYR A 27 33.219 1.823 1.690 1.00 0.00 H new ATOM 0 HA TYR A 27 33.988 3.785 -0.119 1.00 0.00 H new ATOM 0 HB2 TYR A 27 32.045 2.079 -0.171 1.00 0.00 H new ATOM 0 HB3 TYR A 27 31.144 3.227 0.799 1.00 0.00 H new ATOM 0 HD1 TYR A 27 33.320 3.430 -2.263 1.00 0.00 H new ATOM 0 HD2 TYR A 27 29.616 4.492 -0.439 1.00 0.00 H new ATOM 0 HE1 TYR A 27 32.657 4.627 -4.303 1.00 0.00 H new ATOM 0 HE2 TYR A 27 28.957 5.683 -2.474 1.00 0.00 H new ATOM 0 HH TYR A 27 29.567 5.502 -5.005 1.00 0.00 H new ATOM 433 N LEU A 28 32.272 4.938 2.460 1.00 0.00 N ATOM 434 CA LEU A 28 31.925 6.156 3.194 1.00 0.00 C ATOM 435 C LEU A 28 33.173 6.848 3.741 1.00 0.00 C ATOM 436 O LEU A 28 33.227 8.076 3.825 1.00 0.00 O ATOM 437 CB LEU A 28 30.955 5.838 4.335 1.00 0.00 C ATOM 438 CG LEU A 28 29.467 5.993 3.995 1.00 0.00 C ATOM 439 CD1 LEU A 28 29.106 5.242 2.720 1.00 0.00 C ATOM 440 CD2 LEU A 28 28.612 5.526 5.159 1.00 0.00 C ATOM 0 H LEU A 28 31.908 4.078 2.871 1.00 0.00 H new ATOM 0 HA LEU A 28 31.438 6.837 2.496 1.00 0.00 H new ATOM 0 HB2 LEU A 28 31.131 4.814 4.664 1.00 0.00 H new ATOM 0 HB3 LEU A 28 31.187 6.488 5.179 1.00 0.00 H new ATOM 0 HG LEU A 28 29.268 7.050 3.818 1.00 0.00 H new ATOM 0 HD11 LEU A 28 28.045 5.373 2.509 1.00 0.00 H new ATOM 0 HD12 LEU A 28 29.693 5.633 1.889 1.00 0.00 H new ATOM 0 HD13 LEU A 28 29.322 4.181 2.849 1.00 0.00 H new ATOM 0 HD21 LEU A 28 27.558 5.641 4.906 1.00 0.00 H new ATOM 0 HD22 LEU A 28 28.823 4.477 5.367 1.00 0.00 H new ATOM 0 HD23 LEU A 28 28.840 6.124 6.041 1.00 0.00 H new ATOM 452 N ASN A 29 34.176 6.055 4.099 1.00 0.00 N ATOM 453 CA ASN A 29 35.436 6.591 4.615 1.00 0.00 C ATOM 454 C ASN A 29 36.254 7.245 3.507 1.00 0.00 C ATOM 455 O ASN A 29 37.051 8.150 3.759 1.00 0.00 O ATOM 456 CB ASN A 29 36.261 5.477 5.265 1.00 0.00 C ATOM 457 CG ASN A 29 37.039 5.949 6.479 1.00 0.00 C ATOM 458 OD1 ASN A 29 36.912 7.093 6.907 1.00 0.00 O ATOM 459 ND2 ASN A 29 37.833 5.060 7.060 1.00 0.00 N ATOM 0 H ASN A 29 34.144 5.037 4.042 1.00 0.00 H new ATOM 0 HA ASN A 29 35.192 7.348 5.360 1.00 0.00 H new ATOM 0 HB2 ASN A 29 35.597 4.664 5.559 1.00 0.00 H new ATOM 0 HB3 ASN A 29 36.956 5.071 4.530 1.00 0.00 H new ATOM 0 HD21 ASN A 29 38.364 5.317 7.892 1.00 0.00 H new ATOM 0 HD22 ASN A 29 37.913 4.119 6.675 1.00 0.00 H new ATOM 466 N LEU A 30 36.068 6.775 2.281 1.00 0.00 N ATOM 467 CA LEU A 30 36.828 7.282 1.153 1.00 0.00 C ATOM 468 C LEU A 30 36.173 8.505 0.516 1.00 0.00 C ATOM 469 O LEU A 30 36.825 9.535 0.353 1.00 0.00 O ATOM 470 CB LEU A 30 37.008 6.186 0.107 1.00 0.00 C ATOM 471 CG LEU A 30 38.455 5.745 -0.141 1.00 0.00 C ATOM 472 CD1 LEU A 30 38.933 6.239 -1.499 1.00 0.00 C ATOM 473 CD2 LEU A 30 39.381 6.249 0.965 1.00 0.00 C ATOM 0 H LEU A 30 35.397 6.044 2.045 1.00 0.00 H new ATOM 0 HA LEU A 30 37.801 7.593 1.533 1.00 0.00 H new ATOM 0 HB2 LEU A 30 36.428 5.315 0.414 1.00 0.00 H new ATOM 0 HB3 LEU A 30 36.585 6.534 -0.836 1.00 0.00 H new ATOM 0 HG LEU A 30 38.483 4.655 -0.133 1.00 0.00 H new ATOM 0 HD11 LEU A 30 39.962 5.918 -1.661 1.00 0.00 H new ATOM 0 HD12 LEU A 30 38.296 5.826 -2.281 1.00 0.00 H new ATOM 0 HD13 LEU A 30 38.883 7.327 -1.528 1.00 0.00 H new ATOM 0 HD21 LEU A 30 40.401 5.921 0.763 1.00 0.00 H new ATOM 0 HD22 LEU A 30 39.350 7.338 0.998 1.00 0.00 H new ATOM 0 HD23 LEU A 30 39.054 5.848 1.924 1.00 0.00 H new ATOM 485 N VAL A 31 34.887 8.410 0.183 1.00 0.00 N ATOM 486 CA VAL A 31 34.207 9.477 -0.565 1.00 0.00 C ATOM 487 C VAL A 31 33.969 10.719 0.301 1.00 0.00 C ATOM 488 O VAL A 31 33.305 11.669 -0.114 1.00 0.00 O ATOM 489 CB VAL A 31 32.867 8.995 -1.170 1.00 0.00 C ATOM 490 CG1 VAL A 31 32.434 9.897 -2.318 1.00 0.00 C ATOM 491 CG2 VAL A 31 32.978 7.558 -1.651 1.00 0.00 C ATOM 0 H VAL A 31 34.295 7.613 0.415 1.00 0.00 H new ATOM 0 HA VAL A 31 34.875 9.749 -1.382 1.00 0.00 H new ATOM 0 HB VAL A 31 32.111 9.043 -0.386 1.00 0.00 H new ATOM 0 HG11 VAL A 31 31.490 9.538 -2.727 1.00 0.00 H new ATOM 0 HG12 VAL A 31 32.307 10.916 -1.952 1.00 0.00 H new ATOM 0 HG13 VAL A 31 33.195 9.884 -3.098 1.00 0.00 H new ATOM 0 HG21 VAL A 31 32.024 7.241 -2.072 1.00 0.00 H new ATOM 0 HG22 VAL A 31 33.753 7.489 -2.414 1.00 0.00 H new ATOM 0 HG23 VAL A 31 33.237 6.912 -0.812 1.00 0.00 H new ATOM 501 N THR A 32 34.518 10.717 1.506 1.00 0.00 N ATOM 502 CA THR A 32 34.462 11.886 2.362 1.00 0.00 C ATOM 503 C THR A 32 35.645 12.815 2.076 1.00 0.00 C ATOM 504 O THR A 32 35.769 13.887 2.674 1.00 0.00 O ATOM 505 CB THR A 32 34.475 11.478 3.847 1.00 0.00 C ATOM 506 OG1 THR A 32 35.025 10.160 3.984 1.00 0.00 O ATOM 507 CG2 THR A 32 33.069 11.503 4.425 1.00 0.00 C ATOM 0 H THR A 32 35.006 9.918 1.911 1.00 0.00 H new ATOM 0 HA THR A 32 33.532 12.413 2.150 1.00 0.00 H new ATOM 0 HB THR A 32 35.091 12.192 4.394 1.00 0.00 H new ATOM 0 HG1 THR A 32 34.298 9.503 4.010 1.00 0.00 H new ATOM 0 HG21 THR A 32 33.102 11.211 5.475 1.00 0.00 H new ATOM 0 HG22 THR A 32 32.659 12.509 4.341 1.00 0.00 H new ATOM 0 HG23 THR A 32 32.437 10.806 3.875 1.00 0.00 H new ATOM 515 N ARG A 33 36.510 12.392 1.153 1.00 0.00 N ATOM 516 CA ARG A 33 37.702 13.166 0.799 1.00 0.00 C ATOM 517 C ARG A 33 38.268 12.741 -0.557 1.00 0.00 C ATOM 518 O ARG A 33 38.839 13.566 -1.272 1.00 0.00 O ATOM 519 CB ARG A 33 38.786 13.011 1.870 1.00 0.00 C ATOM 520 CG ARG A 33 38.913 11.600 2.423 1.00 0.00 C ATOM 521 CD ARG A 33 39.285 11.620 3.895 1.00 0.00 C ATOM 522 NE ARG A 33 38.364 10.831 4.707 1.00 0.00 N ATOM 523 CZ ARG A 33 38.590 10.512 5.977 1.00 0.00 C ATOM 524 NH1 ARG A 33 39.714 10.897 6.571 1.00 0.00 N ATOM 525 NH2 ARG A 33 37.694 9.802 6.649 1.00 0.00 N ATOM 0 H ARG A 33 36.408 11.518 0.637 1.00 0.00 H new ATOM 0 HA ARG A 33 37.398 14.211 0.736 1.00 0.00 H new ATOM 0 HB2 ARG A 33 39.745 13.312 1.448 1.00 0.00 H new ATOM 0 HB3 ARG A 33 38.571 13.694 2.692 1.00 0.00 H new ATOM 0 HG2 ARG A 33 37.971 11.068 2.290 1.00 0.00 H new ATOM 0 HG3 ARG A 33 39.670 11.053 1.861 1.00 0.00 H new ATOM 0 HD2 ARG A 33 40.297 11.234 4.018 1.00 0.00 H new ATOM 0 HD3 ARG A 33 39.291 12.650 4.253 1.00 0.00 H new ATOM 0 HE ARG A 33 37.499 10.506 4.276 1.00 0.00 H new ATOM 0 HH11 ARG A 33 40.405 11.438 6.052 1.00 0.00 H new ATOM 0 HH12 ARG A 33 39.886 10.651 7.546 1.00 0.00 H new ATOM 0 HH21 ARG A 33 36.833 9.502 6.191 1.00 0.00 H new ATOM 0 HH22 ARG A 33 37.865 9.556 7.624 1.00 0.00 H new ATOM 539 N GLN A 34 38.121 11.451 -0.882 1.00 0.00 N ATOM 540 CA GLN A 34 38.647 10.852 -2.114 1.00 0.00 C ATOM 541 C GLN A 34 40.151 10.609 -1.996 1.00 0.00 C ATOM 542 O GLN A 34 40.606 9.471 -2.108 1.00 0.00 O ATOM 543 CB GLN A 34 38.326 11.712 -3.349 1.00 0.00 C ATOM 544 CG GLN A 34 38.889 11.158 -4.651 1.00 0.00 C ATOM 545 CD GLN A 34 38.421 9.743 -4.945 1.00 0.00 C ATOM 546 OE1 GLN A 34 37.304 9.530 -5.417 1.00 0.00 O ATOM 547 NE2 GLN A 34 39.270 8.766 -4.672 1.00 0.00 N ATOM 0 H GLN A 34 37.627 10.785 -0.288 1.00 0.00 H new ATOM 0 HA GLN A 34 38.151 9.891 -2.250 1.00 0.00 H new ATOM 0 HB2 GLN A 34 37.244 11.805 -3.443 1.00 0.00 H new ATOM 0 HB3 GLN A 34 38.720 12.716 -3.193 1.00 0.00 H new ATOM 0 HG2 GLN A 34 38.596 11.810 -5.474 1.00 0.00 H new ATOM 0 HG3 GLN A 34 39.978 11.173 -4.605 1.00 0.00 H new ATOM 0 HE21 GLN A 34 40.187 8.982 -4.281 1.00 0.00 H new ATOM 0 HE22 GLN A 34 39.007 7.797 -4.852 1.00 0.00 H new ATOM 556 N ARG A 35 40.910 11.677 -1.755 1.00 0.00 N ATOM 557 CA ARG A 35 42.362 11.591 -1.621 1.00 0.00 C ATOM 558 C ARG A 35 42.976 10.944 -2.865 1.00 0.00 C ATOM 559 O ARG A 35 42.830 11.465 -3.971 1.00 0.00 O ATOM 560 CB ARG A 35 42.743 10.811 -0.355 1.00 0.00 C ATOM 561 CG ARG A 35 43.233 11.696 0.777 1.00 0.00 C ATOM 562 CD ARG A 35 44.741 11.599 0.943 1.00 0.00 C ATOM 563 NE ARG A 35 45.137 11.448 2.345 1.00 0.00 N ATOM 564 CZ ARG A 35 45.958 10.495 2.790 1.00 0.00 C ATOM 565 NH1 ARG A 35 46.468 9.600 1.944 1.00 0.00 N ATOM 566 NH2 ARG A 35 46.275 10.442 4.078 1.00 0.00 N ATOM 0 H ARG A 35 40.538 12.621 -1.648 1.00 0.00 H new ATOM 0 HA ARG A 35 42.761 12.601 -1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 35 41.877 10.243 -0.013 1.00 0.00 H new ATOM 0 HB3 ARG A 35 43.520 10.088 -0.603 1.00 0.00 H new ATOM 0 HG2 ARG A 35 42.953 12.731 0.579 1.00 0.00 H new ATOM 0 HG3 ARG A 35 42.744 11.405 1.706 1.00 0.00 H new ATOM 0 HD2 ARG A 35 45.114 10.751 0.369 1.00 0.00 H new ATOM 0 HD3 ARG A 35 45.208 12.493 0.530 1.00 0.00 H new ATOM 0 HE ARG A 35 44.762 12.112 3.023 1.00 0.00 H new ATOM 0 HH11 ARG A 35 46.231 9.642 0.953 1.00 0.00 H new ATOM 0 HH12 ARG A 35 47.095 8.873 2.288 1.00 0.00 H new ATOM 0 HH21 ARG A 35 45.891 11.129 4.726 1.00 0.00 H new ATOM 0 HH22 ARG A 35 46.903 9.714 4.419 1.00 0.00 H new ATOM 580 N TYR A 36 43.633 9.806 -2.686 1.00 0.00 N ATOM 581 CA TYR A 36 44.243 9.088 -3.795 1.00 0.00 C ATOM 582 C TYR A 36 44.520 7.647 -3.389 1.00 0.00 C ATOM 583 O TYR A 36 44.554 7.367 -2.171 1.00 0.00 O ATOM 584 CB TYR A 36 45.532 9.797 -4.252 1.00 0.00 C ATOM 585 CG TYR A 36 46.817 9.210 -3.704 1.00 0.00 C ATOM 586 CD1 TYR A 36 47.146 9.329 -2.358 1.00 0.00 C ATOM 587 CD2 TYR A 36 47.708 8.545 -4.540 1.00 0.00 C ATOM 588 CE1 TYR A 36 48.320 8.797 -1.862 1.00 0.00 C ATOM 589 CE2 TYR A 36 48.883 8.012 -4.049 1.00 0.00 C ATOM 590 CZ TYR A 36 49.185 8.143 -2.710 1.00 0.00 C ATOM 591 OH TYR A 36 50.356 7.615 -2.217 1.00 0.00 O ATOM 0 H TYR A 36 43.757 9.359 -1.778 1.00 0.00 H new ATOM 0 HA TYR A 36 43.552 9.080 -4.638 1.00 0.00 H new ATOM 0 HB2 TYR A 36 45.575 9.773 -5.341 1.00 0.00 H new ATOM 0 HB3 TYR A 36 45.475 10.845 -3.958 1.00 0.00 H new ATOM 0 HD1 TYR A 36 46.473 9.846 -1.690 1.00 0.00 H new ATOM 0 HD2 TYR A 36 47.477 8.444 -5.590 1.00 0.00 H new ATOM 0 HE1 TYR A 36 48.558 8.894 -0.813 1.00 0.00 H new ATOM 0 HE2 TYR A 36 49.562 7.495 -4.710 1.00 0.00 H new ATOM 0 HH TYR A 36 50.853 7.186 -2.944 1.00 0.00 H new HETATM 601 N NH2 A 37 44.711 6.754 -4.347 1.00 0.00 N TER 604 NH2 A 37