USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 340 hydrogens (0 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 Set 1.1: A 17 GLN : amide:sc= -3.25! C(o=-8.6!,f=-11!) USER MOD Set 1.2: A 21 SER OG : rot -8:sc= -5.38! USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.103 USER MOD Single : A 12 THR OG1 : rot 57:sc= -0.567! USER MOD Single : A 15 GLN : amide:sc= -2.3! C(o=-2.3!,f=-2.3!) USER MOD Single : A 20 HIS :FLIP no HD1:sc=-0.00705 F(o=-1.2,f=-0.0071) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -34:sc= 0.147 USER MOD Single : A 38 HIS : no HE2:sc= -4.64! C(o=-4.6!,f=-5.9!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N ASP A 5 -30.008 6.471 -1.969 1.00 0.00 N ATOM 59 CA ASP A 5 -29.311 6.789 -0.689 1.00 0.00 C ATOM 60 C ASP A 5 -29.032 5.495 0.075 1.00 0.00 C ATOM 61 O ASP A 5 -27.972 5.321 0.642 1.00 0.00 O ATOM 62 CB ASP A 5 -30.194 7.705 0.160 1.00 0.00 C ATOM 63 CG ASP A 5 -29.376 8.908 0.634 1.00 0.00 C ATOM 64 OD1 ASP A 5 -29.315 9.883 -0.094 1.00 0.00 O ATOM 65 OD2 ASP A 5 -28.823 8.831 1.720 1.00 0.00 O ATOM 0 HA ASP A 5 -28.369 7.293 -0.904 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -31.052 8.042 -0.422 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -30.585 7.158 1.017 1.00 0.00 H new ATOM 70 N LEU A 6 -29.964 4.582 0.087 1.00 0.00 N ATOM 71 CA LEU A 6 -29.733 3.298 0.811 1.00 0.00 C ATOM 72 C LEU A 6 -28.439 2.690 0.300 1.00 0.00 C ATOM 73 O LEU A 6 -27.648 2.141 1.042 1.00 0.00 O ATOM 74 CB LEU A 6 -30.884 2.339 0.535 1.00 0.00 C ATOM 75 CG LEU A 6 -32.176 3.048 0.887 1.00 0.00 C ATOM 76 CD1 LEU A 6 -33.283 2.620 -0.078 1.00 0.00 C ATOM 77 CD2 LEU A 6 -32.572 2.698 2.322 1.00 0.00 C ATOM 0 H LEU A 6 -30.872 4.668 -0.371 1.00 0.00 H new ATOM 0 HA LEU A 6 -29.671 3.479 1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -30.887 2.038 -0.513 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -30.774 1.430 1.127 1.00 0.00 H new ATOM 0 HG LEU A 6 -32.033 4.125 0.804 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -34.209 3.133 0.180 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -32.997 2.879 -1.098 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -33.433 1.543 -0.005 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -33.501 3.207 2.577 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -32.713 1.621 2.408 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -31.784 3.017 3.005 1.00 0.00 H new ATOM 89 N GLY A 7 -28.225 2.800 -0.974 1.00 0.00 N ATOM 90 CA GLY A 7 -26.982 2.248 -1.574 1.00 0.00 C ATOM 91 C GLY A 7 -25.802 3.136 -1.176 1.00 0.00 C ATOM 92 O GLY A 7 -24.764 2.659 -0.770 1.00 0.00 O ATOM 0 H GLY A 7 -28.860 3.251 -1.633 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -26.818 1.227 -1.229 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -27.073 2.207 -2.659 1.00 0.00 H new ATOM 96 N TYR A 8 -25.955 4.427 -1.291 1.00 0.00 N ATOM 97 CA TYR A 8 -24.863 5.346 -0.928 1.00 0.00 C ATOM 98 C TYR A 8 -24.455 5.097 0.522 1.00 0.00 C ATOM 99 O TYR A 8 -23.387 5.477 0.948 1.00 0.00 O ATOM 100 CB TYR A 8 -25.353 6.777 -1.132 1.00 0.00 C ATOM 101 CG TYR A 8 -24.652 7.729 -0.200 1.00 0.00 C ATOM 102 CD1 TYR A 8 -23.328 8.121 -0.443 1.00 0.00 C ATOM 103 CD2 TYR A 8 -25.344 8.235 0.899 1.00 0.00 C ATOM 104 CE1 TYR A 8 -22.701 9.024 0.425 1.00 0.00 C ATOM 105 CE2 TYR A 8 -24.720 9.138 1.766 1.00 0.00 C ATOM 106 CZ TYR A 8 -23.398 9.534 1.528 1.00 0.00 C ATOM 107 OH TYR A 8 -22.780 10.426 2.381 1.00 0.00 O ATOM 0 H TYR A 8 -26.805 4.881 -1.626 1.00 0.00 H new ATOM 0 HA TYR A 8 -23.987 5.180 -1.555 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -25.179 7.080 -2.164 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -26.429 6.824 -0.963 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -22.794 7.728 -1.296 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -26.364 7.929 1.081 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -21.680 9.327 0.244 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -25.257 9.529 2.618 1.00 0.00 H new ATOM 0 HH TYR A 8 -23.403 10.683 3.093 1.00 0.00 H new ATOM 117 N THR A 9 -25.291 4.450 1.276 1.00 0.00 N ATOM 118 CA THR A 9 -24.930 4.156 2.689 1.00 0.00 C ATOM 119 C THR A 9 -23.776 3.154 2.674 1.00 0.00 C ATOM 120 O THR A 9 -22.782 3.311 3.358 1.00 0.00 O ATOM 121 CB THR A 9 -26.130 3.551 3.421 1.00 0.00 C ATOM 122 OG1 THR A 9 -27.313 4.216 3.009 1.00 0.00 O ATOM 123 CG2 THR A 9 -25.948 3.716 4.930 1.00 0.00 C ATOM 0 H THR A 9 -26.206 4.112 0.979 1.00 0.00 H new ATOM 0 HA THR A 9 -24.639 5.071 3.205 1.00 0.00 H new ATOM 0 HB THR A 9 -26.205 2.490 3.183 1.00 0.00 H new ATOM 0 HG1 THR A 9 -28.084 3.830 3.474 1.00 0.00 H new ATOM 0 HG21 THR A 9 -26.804 3.284 5.449 1.00 0.00 H new ATOM 0 HG22 THR A 9 -25.038 3.206 5.245 1.00 0.00 H new ATOM 0 HG23 THR A 9 -25.873 4.776 5.174 1.00 0.00 H new ATOM 131 N GLY A 10 -23.897 2.132 1.870 1.00 0.00 N ATOM 132 CA GLY A 10 -22.806 1.120 1.774 1.00 0.00 C ATOM 133 C GLY A 10 -21.685 1.695 0.906 1.00 0.00 C ATOM 134 O GLY A 10 -20.573 1.885 1.360 1.00 0.00 O ATOM 0 H GLY A 10 -24.706 1.954 1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.428 0.875 2.767 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -23.185 0.195 1.340 1.00 0.00 H new ATOM 138 N LEU A 11 -21.972 1.994 -0.337 1.00 0.00 N ATOM 139 CA LEU A 11 -20.945 2.576 -1.216 1.00 0.00 C ATOM 140 C LEU A 11 -20.252 3.679 -0.443 1.00 0.00 C ATOM 141 O LEU A 11 -19.083 3.894 -0.601 1.00 0.00 O ATOM 142 CB LEU A 11 -21.621 3.068 -2.514 1.00 0.00 C ATOM 143 CG LEU A 11 -21.535 4.583 -2.653 1.00 0.00 C ATOM 144 CD1 LEU A 11 -20.245 4.946 -3.384 1.00 0.00 C ATOM 145 CD2 LEU A 11 -22.729 5.090 -3.464 1.00 0.00 C ATOM 0 H LEU A 11 -22.884 1.854 -0.772 1.00 0.00 H new ATOM 0 HA LEU A 11 -20.189 1.850 -1.514 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -21.146 2.596 -3.374 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -22.667 2.761 -2.519 1.00 0.00 H new ATOM 0 HG LEU A 11 -21.544 5.041 -1.664 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -20.177 6.029 -3.487 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -19.390 4.581 -2.815 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -20.246 4.487 -4.373 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -22.667 6.174 -3.563 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -22.717 4.634 -4.454 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -23.655 4.824 -2.953 1.00 0.00 H new ATOM 157 N THR A 12 -20.962 4.359 0.416 1.00 0.00 N ATOM 158 CA THR A 12 -20.325 5.409 1.221 1.00 0.00 C ATOM 159 C THR A 12 -19.046 4.857 1.778 1.00 0.00 C ATOM 160 O THR A 12 -17.978 5.177 1.348 1.00 0.00 O ATOM 161 CB THR A 12 -21.276 5.825 2.360 1.00 0.00 C ATOM 162 OG1 THR A 12 -21.930 6.989 1.949 1.00 0.00 O ATOM 163 CG2 THR A 12 -20.515 6.122 3.661 1.00 0.00 C ATOM 0 H THR A 12 -21.958 4.223 0.587 1.00 0.00 H new ATOM 0 HA THR A 12 -20.111 6.288 0.613 1.00 0.00 H new ATOM 0 HB THR A 12 -21.971 5.009 2.561 1.00 0.00 H new ATOM 0 HG1 THR A 12 -22.400 6.820 1.106 1.00 0.00 H new ATOM 0 HG21 THR A 12 -21.222 6.412 4.438 1.00 0.00 H new ATOM 0 HG22 THR A 12 -19.973 5.231 3.977 1.00 0.00 H new ATOM 0 HG23 THR A 12 -19.809 6.935 3.492 1.00 0.00 H new ATOM 171 N ASP A 13 -19.190 4.035 2.743 1.00 0.00 N ATOM 172 CA ASP A 13 -18.019 3.401 3.404 1.00 0.00 C ATOM 173 C ASP A 13 -16.878 3.213 2.415 1.00 0.00 C ATOM 174 O ASP A 13 -15.720 3.303 2.773 1.00 0.00 O ATOM 175 CB ASP A 13 -18.428 2.048 3.988 1.00 0.00 C ATOM 176 CG ASP A 13 -18.323 2.096 5.513 1.00 0.00 C ATOM 177 OD1 ASP A 13 -17.222 1.948 6.017 1.00 0.00 O ATOM 178 OD2 ASP A 13 -19.346 2.279 6.152 1.00 0.00 O ATOM 0 H ASP A 13 -20.094 3.756 3.126 1.00 0.00 H new ATOM 0 HA ASP A 13 -17.676 4.055 4.205 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -19.448 1.806 3.691 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -17.786 1.261 3.594 1.00 0.00 H new ATOM 183 N GLU A 14 -17.170 2.975 1.174 1.00 0.00 N ATOM 184 CA GLU A 14 -16.055 2.809 0.222 1.00 0.00 C ATOM 185 C GLU A 14 -15.574 4.176 -0.265 1.00 0.00 C ATOM 186 O GLU A 14 -14.392 4.423 -0.331 1.00 0.00 O ATOM 187 CB GLU A 14 -16.483 1.976 -0.970 1.00 0.00 C ATOM 188 CG GLU A 14 -15.569 0.757 -1.089 1.00 0.00 C ATOM 189 CD GLU A 14 -16.313 -0.491 -0.609 1.00 0.00 C ATOM 190 OE1 GLU A 14 -17.533 -0.466 -0.607 1.00 0.00 O ATOM 191 OE2 GLU A 14 -15.650 -1.451 -0.251 1.00 0.00 O ATOM 0 H GLU A 14 -18.110 2.890 0.786 1.00 0.00 H new ATOM 0 HA GLU A 14 -15.243 2.296 0.738 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -17.519 1.658 -0.853 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -16.434 2.572 -1.881 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -15.251 0.628 -2.124 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -14.667 0.906 -0.495 1.00 0.00 H new ATOM 198 N GLN A 15 -16.474 5.064 -0.608 1.00 0.00 N ATOM 199 CA GLN A 15 -16.043 6.418 -1.071 1.00 0.00 C ATOM 200 C GLN A 15 -15.322 7.084 0.071 1.00 0.00 C ATOM 201 O GLN A 15 -14.289 7.706 -0.074 1.00 0.00 O ATOM 202 CB GLN A 15 -17.253 7.256 -1.425 1.00 0.00 C ATOM 203 CG GLN A 15 -18.155 6.469 -2.358 1.00 0.00 C ATOM 204 CD GLN A 15 -18.109 7.084 -3.758 1.00 0.00 C ATOM 205 OE1 GLN A 15 -17.573 6.494 -4.676 1.00 0.00 O ATOM 206 NE2 GLN A 15 -18.649 8.254 -3.962 1.00 0.00 N ATOM 0 H GLN A 15 -17.482 4.911 -0.588 1.00 0.00 H new ATOM 0 HA GLN A 15 -15.403 6.324 -1.948 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -17.797 7.530 -0.521 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -16.939 8.185 -1.902 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -17.835 5.428 -2.397 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -19.178 6.474 -1.981 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -19.099 8.749 -3.192 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -18.621 8.673 -4.891 1.00 0.00 H new ATOM 215 N ALA A 16 -15.877 6.928 1.212 1.00 0.00 N ATOM 216 CA ALA A 16 -15.265 7.481 2.424 1.00 0.00 C ATOM 217 C ALA A 16 -13.824 6.995 2.435 1.00 0.00 C ATOM 218 O ALA A 16 -12.927 7.655 2.921 1.00 0.00 O ATOM 219 CB ALA A 16 -16.027 6.936 3.625 1.00 0.00 C ATOM 0 H ALA A 16 -16.753 6.428 1.364 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.296 8.570 2.456 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -15.592 7.332 4.542 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.073 7.237 3.560 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -15.963 5.848 3.633 1.00 0.00 H new ATOM 225 N GLN A 17 -13.601 5.839 1.863 1.00 0.00 N ATOM 226 CA GLN A 17 -12.217 5.298 1.794 1.00 0.00 C ATOM 227 C GLN A 17 -11.538 5.826 0.532 1.00 0.00 C ATOM 228 O GLN A 17 -10.331 5.959 0.476 1.00 0.00 O ATOM 229 CB GLN A 17 -12.251 3.779 1.748 1.00 0.00 C ATOM 230 CG GLN A 17 -12.631 3.243 3.126 1.00 0.00 C ATOM 231 CD GLN A 17 -12.269 1.759 3.219 1.00 0.00 C ATOM 232 OE1 GLN A 17 -11.433 1.374 4.013 1.00 0.00 O ATOM 233 NE2 GLN A 17 -12.865 0.903 2.435 1.00 0.00 N ATOM 0 H GLN A 17 -14.319 5.250 1.442 1.00 0.00 H new ATOM 0 HA GLN A 17 -11.663 5.614 2.678 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -12.971 3.442 1.002 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -11.277 3.390 1.449 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -12.110 3.804 3.902 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -13.699 3.378 3.298 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -13.567 1.225 1.768 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -12.629 -0.088 2.489 1.00 0.00 H new ATOM 242 N GLU A 18 -12.307 6.162 -0.473 1.00 0.00 N ATOM 243 CA GLU A 18 -11.706 6.716 -1.714 1.00 0.00 C ATOM 244 C GLU A 18 -10.758 7.830 -1.300 1.00 0.00 C ATOM 245 O GLU A 18 -9.846 8.191 -2.015 1.00 0.00 O ATOM 246 CB GLU A 18 -12.805 7.281 -2.616 1.00 0.00 C ATOM 247 CG GLU A 18 -12.317 7.298 -4.066 1.00 0.00 C ATOM 248 CD GLU A 18 -12.402 5.888 -4.650 1.00 0.00 C ATOM 249 OE1 GLU A 18 -12.695 4.973 -3.898 1.00 0.00 O ATOM 250 OE2 GLU A 18 -12.172 5.745 -5.840 1.00 0.00 O ATOM 0 H GLU A 18 -13.323 6.075 -0.483 1.00 0.00 H new ATOM 0 HA GLU A 18 -11.175 5.940 -2.265 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -13.707 6.675 -2.532 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -13.068 8.290 -2.298 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.923 7.985 -4.657 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -11.290 7.660 -4.111 1.00 0.00 H new ATOM 257 N LEU A 19 -10.971 8.367 -0.132 1.00 0.00 N ATOM 258 CA LEU A 19 -10.090 9.438 0.374 1.00 0.00 C ATOM 259 C LEU A 19 -9.271 8.883 1.533 1.00 0.00 C ATOM 260 O LEU A 19 -8.195 9.353 1.820 1.00 0.00 O ATOM 261 CB LEU A 19 -10.940 10.600 0.870 1.00 0.00 C ATOM 262 CG LEU A 19 -11.615 10.229 2.188 1.00 0.00 C ATOM 263 CD1 LEU A 19 -10.865 10.896 3.344 1.00 0.00 C ATOM 264 CD2 LEU A 19 -13.069 10.711 2.169 1.00 0.00 C ATOM 0 H LEU A 19 -11.729 8.101 0.496 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.430 9.787 -0.420 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -10.317 11.484 1.007 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -11.694 10.854 0.125 1.00 0.00 H new ATOM 0 HG LEU A 19 -11.596 9.147 2.319 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -11.344 10.634 4.288 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -9.831 10.552 3.354 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.886 11.978 3.215 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -13.552 10.447 3.110 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.092 11.793 2.041 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -13.599 10.237 1.343 1.00 0.00 H new ATOM 276 N HIS A 20 -9.797 7.899 2.210 1.00 0.00 N ATOM 277 CA HIS A 20 -9.083 7.307 3.368 1.00 0.00 C ATOM 278 C HIS A 20 -8.206 6.133 2.938 1.00 0.00 C ATOM 279 O HIS A 20 -7.010 6.272 2.805 1.00 0.00 O ATOM 280 CB HIS A 20 -10.092 6.788 4.367 1.00 0.00 C ATOM 281 CG HIS A 20 -9.967 7.575 5.632 1.00 0.00 C ATOM 282 ND1 HIS A 20 -10.563 8.735 6.034 1.00 0.00 N flip ATOM 283 CD2 HIS A 20 -9.127 7.194 6.666 1.00 0.00 C flip ATOM 284 CE1 HIS A 20 -10.109 9.080 7.304 1.00 0.00 C flip ATOM 285 NE2 HIS A 20 -9.244 8.116 7.639 1.00 0.00 N flip ATOM 0 H HIS A 20 -10.703 7.477 2.004 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.457 8.084 3.806 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -11.101 6.878 3.965 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -9.919 5.730 4.562 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -8.495 6.319 6.687 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -10.394 9.940 7.892 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -8.736 8.084 8.523 1.00 0.00 H new ATOM 293 N SER A 21 -8.796 4.964 2.763 1.00 0.00 N ATOM 294 CA SER A 21 -8.003 3.760 2.378 1.00 0.00 C ATOM 295 C SER A 21 -6.876 4.165 1.482 1.00 0.00 C ATOM 296 O SER A 21 -5.722 4.179 1.858 1.00 0.00 O ATOM 297 CB SER A 21 -8.856 2.771 1.595 1.00 0.00 C ATOM 298 OG SER A 21 -9.859 2.226 2.441 1.00 0.00 O ATOM 0 H SER A 21 -9.797 4.801 2.873 1.00 0.00 H new ATOM 0 HA SER A 21 -7.640 3.300 3.297 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.318 3.270 0.743 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.230 1.973 1.196 1.00 0.00 H new ATOM 0 HG SER A 21 -9.697 2.510 3.365 1.00 0.00 H new ATOM 304 N VAL A 22 -7.235 4.509 0.296 1.00 0.00 N ATOM 305 CA VAL A 22 -6.254 4.955 -0.694 1.00 0.00 C ATOM 306 C VAL A 22 -5.201 5.810 0.025 1.00 0.00 C ATOM 307 O VAL A 22 -4.010 5.611 -0.097 1.00 0.00 O ATOM 308 CB VAL A 22 -6.997 5.790 -1.742 1.00 0.00 C ATOM 309 CG1 VAL A 22 -8.151 6.546 -1.062 1.00 0.00 C ATOM 310 CG2 VAL A 22 -6.043 6.793 -2.398 1.00 0.00 C ATOM 0 H VAL A 22 -8.199 4.498 -0.036 1.00 0.00 H new ATOM 0 HA VAL A 22 -5.759 4.114 -1.180 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.391 5.127 -2.512 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.683 7.142 -1.804 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.838 5.831 -0.610 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -7.751 7.202 -0.289 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.585 7.379 -3.140 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.636 7.459 -1.637 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.228 6.256 -2.884 1.00 0.00 H new ATOM 320 N TYR A 23 -5.661 6.750 0.797 1.00 0.00 N ATOM 321 CA TYR A 23 -4.736 7.622 1.566 1.00 0.00 C ATOM 322 C TYR A 23 -3.681 6.772 2.262 1.00 0.00 C ATOM 323 O TYR A 23 -2.501 6.940 2.050 1.00 0.00 O ATOM 324 CB TYR A 23 -5.521 8.361 2.643 1.00 0.00 C ATOM 325 CG TYR A 23 -5.002 9.767 2.772 1.00 0.00 C ATOM 326 CD1 TYR A 23 -3.623 10.005 2.767 1.00 0.00 C ATOM 327 CD2 TYR A 23 -5.900 10.830 2.899 1.00 0.00 C ATOM 328 CE1 TYR A 23 -3.143 11.316 2.889 1.00 0.00 C ATOM 329 CE2 TYR A 23 -5.425 12.138 3.021 1.00 0.00 C ATOM 330 CZ TYR A 23 -4.045 12.383 3.015 1.00 0.00 C ATOM 331 OH TYR A 23 -3.573 13.674 3.136 1.00 0.00 O ATOM 0 H TYR A 23 -6.652 6.954 0.930 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.263 8.324 0.879 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.581 8.376 2.389 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.429 7.840 3.596 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.931 9.181 2.669 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.963 10.640 2.903 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.080 11.505 2.886 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.120 12.959 3.120 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.329 14.293 3.213 1.00 0.00 H new ATOM 341 N MET A 24 -4.100 5.882 3.119 1.00 0.00 N ATOM 342 CA MET A 24 -3.119 5.041 3.858 1.00 0.00 C ATOM 343 C MET A 24 -2.558 3.937 2.949 1.00 0.00 C ATOM 344 O MET A 24 -1.497 4.074 2.370 1.00 0.00 O ATOM 345 CB MET A 24 -3.812 4.412 5.069 1.00 0.00 C ATOM 346 CG MET A 24 -3.183 4.957 6.352 1.00 0.00 C ATOM 347 SD MET A 24 -3.132 3.648 7.602 1.00 0.00 S ATOM 348 CE MET A 24 -3.666 4.657 9.006 1.00 0.00 C ATOM 0 H MET A 24 -5.080 5.701 3.339 1.00 0.00 H new ATOM 0 HA MET A 24 -2.290 5.668 4.188 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.878 4.637 5.049 1.00 0.00 H new ATOM 0 HB3 MET A 24 -3.714 3.327 5.035 1.00 0.00 H new ATOM 0 HG2 MET A 24 -2.176 5.321 6.150 1.00 0.00 H new ATOM 0 HG3 MET A 24 -3.760 5.805 6.721 1.00 0.00 H new ATOM 0 HE1 MET A 24 -3.706 4.040 9.903 1.00 0.00 H new ATOM 0 HE2 MET A 24 -2.959 5.472 9.158 1.00 0.00 H new ATOM 0 HE3 MET A 24 -4.655 5.068 8.804 1.00 0.00 H new ATOM 358 N SER A 25 -3.250 2.838 2.833 1.00 0.00 N ATOM 359 CA SER A 25 -2.745 1.723 1.977 1.00 0.00 C ATOM 360 C SER A 25 -2.512 2.220 0.548 1.00 0.00 C ATOM 361 O SER A 25 -1.524 1.892 -0.083 1.00 0.00 O ATOM 362 CB SER A 25 -3.771 0.590 1.959 1.00 0.00 C ATOM 363 OG SER A 25 -3.520 -0.252 0.842 1.00 0.00 O ATOM 0 H SER A 25 -4.143 2.662 3.293 1.00 0.00 H new ATOM 0 HA SER A 25 -1.802 1.360 2.386 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.712 0.015 2.883 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.780 0.998 1.902 1.00 0.00 H new ATOM 0 HG SER A 25 -4.175 -0.981 0.828 1.00 0.00 H new ATOM 369 N GLY A 26 -3.408 3.010 0.030 1.00 0.00 N ATOM 370 CA GLY A 26 -3.231 3.521 -1.357 1.00 0.00 C ATOM 371 C GLY A 26 -1.910 4.271 -1.444 1.00 0.00 C ATOM 372 O GLY A 26 -1.283 4.327 -2.478 1.00 0.00 O ATOM 0 H GLY A 26 -4.254 3.324 0.505 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.242 2.694 -2.067 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.057 4.181 -1.623 1.00 0.00 H new ATOM 376 N LEU A 27 -1.488 4.848 -0.357 1.00 0.00 N ATOM 377 CA LEU A 27 -0.208 5.597 -0.354 1.00 0.00 C ATOM 378 C LEU A 27 0.927 4.667 -0.783 1.00 0.00 C ATOM 379 O LEU A 27 1.688 4.972 -1.680 1.00 0.00 O ATOM 380 CB LEU A 27 0.053 6.105 1.058 1.00 0.00 C ATOM 381 CG LEU A 27 0.344 7.607 1.021 1.00 0.00 C ATOM 382 CD1 LEU A 27 -0.901 8.358 0.546 1.00 0.00 C ATOM 383 CD2 LEU A 27 0.722 8.085 2.424 1.00 0.00 C ATOM 0 H LEU A 27 -1.980 4.832 0.536 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.263 6.436 -1.047 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.812 5.908 1.691 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.897 5.572 1.496 1.00 0.00 H new ATOM 0 HG LEU A 27 1.168 7.801 0.334 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.693 9.428 0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.173 8.017 -0.453 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.726 8.165 1.232 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.930 9.155 2.400 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.103 7.891 3.109 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.609 7.551 2.764 1.00 0.00 H new ATOM 395 N TRP A 28 1.052 3.533 -0.145 1.00 0.00 N ATOM 396 CA TRP A 28 2.132 2.593 -0.512 1.00 0.00 C ATOM 397 C TRP A 28 2.024 2.236 -1.987 1.00 0.00 C ATOM 398 O TRP A 28 2.961 1.757 -2.597 1.00 0.00 O ATOM 399 CB TRP A 28 2.027 1.323 0.339 1.00 0.00 C ATOM 400 CG TRP A 28 3.387 0.754 0.510 1.00 0.00 C ATOM 401 CD1 TRP A 28 4.427 1.120 -0.238 1.00 0.00 C ATOM 402 CD2 TRP A 28 3.873 -0.248 1.448 1.00 0.00 C ATOM 403 NE1 TRP A 28 5.547 0.413 0.164 1.00 0.00 N ATOM 404 CE2 TRP A 28 5.253 -0.448 1.206 1.00 0.00 C ATOM 405 CE3 TRP A 28 3.263 -0.995 2.471 1.00 0.00 C ATOM 406 CZ2 TRP A 28 6.003 -1.357 1.953 1.00 0.00 C ATOM 407 CZ3 TRP A 28 4.014 -1.912 3.225 1.00 0.00 C ATOM 408 CH2 TRP A 28 5.381 -2.092 2.967 1.00 0.00 C ATOM 0 H TRP A 28 0.447 3.223 0.616 1.00 0.00 H new ATOM 0 HA TRP A 28 3.096 3.067 -0.328 1.00 0.00 H new ATOM 0 HB2 TRP A 28 1.588 1.553 1.310 1.00 0.00 H new ATOM 0 HB3 TRP A 28 1.371 0.598 -0.143 1.00 0.00 H new ATOM 0 HD1 TRP A 28 4.400 1.852 -1.032 1.00 0.00 H new ATOM 0 HE1 TRP A 28 6.472 0.514 -0.255 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.211 -0.863 2.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 7.055 -1.492 1.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 3.536 -2.482 4.008 1.00 0.00 H new ATOM 0 HH2 TRP A 28 5.953 -2.798 3.551 1.00 0.00 H new ATOM 419 N LEU A 29 0.892 2.474 -2.561 1.00 0.00 N ATOM 420 CA LEU A 29 0.705 2.163 -4.003 1.00 0.00 C ATOM 421 C LEU A 29 1.069 3.405 -4.825 1.00 0.00 C ATOM 422 O LEU A 29 1.513 3.305 -5.948 1.00 0.00 O ATOM 423 CB LEU A 29 -0.761 1.725 -4.227 1.00 0.00 C ATOM 424 CG LEU A 29 -1.460 2.563 -5.309 1.00 0.00 C ATOM 425 CD1 LEU A 29 -1.142 1.985 -6.688 1.00 0.00 C ATOM 426 CD2 LEU A 29 -2.969 2.517 -5.073 1.00 0.00 C ATOM 0 H LEU A 29 0.077 2.874 -2.095 1.00 0.00 H new ATOM 0 HA LEU A 29 1.353 1.347 -4.323 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.784 0.673 -4.513 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.311 1.813 -3.290 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.109 3.594 -5.262 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.638 2.580 -7.455 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.065 2.007 -6.852 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.496 0.956 -6.742 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.475 3.109 -5.836 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.314 1.485 -5.127 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.196 2.925 -4.088 1.00 0.00 H new ATOM 438 N PHE A 30 0.878 4.573 -4.274 1.00 0.00 N ATOM 439 CA PHE A 30 1.206 5.806 -5.012 1.00 0.00 C ATOM 440 C PHE A 30 2.693 6.101 -4.871 1.00 0.00 C ATOM 441 O PHE A 30 3.251 6.918 -5.575 1.00 0.00 O ATOM 442 CB PHE A 30 0.387 6.976 -4.461 1.00 0.00 C ATOM 443 CG PHE A 30 0.140 7.980 -5.562 1.00 0.00 C ATOM 444 CD1 PHE A 30 -0.534 7.591 -6.726 1.00 0.00 C ATOM 445 CD2 PHE A 30 0.583 9.300 -5.418 1.00 0.00 C ATOM 446 CE1 PHE A 30 -0.765 8.521 -7.746 1.00 0.00 C ATOM 447 CE2 PHE A 30 0.352 10.230 -6.438 1.00 0.00 C ATOM 448 CZ PHE A 30 -0.322 9.841 -7.602 1.00 0.00 C ATOM 0 H PHE A 30 0.505 4.717 -3.336 1.00 0.00 H new ATOM 0 HA PHE A 30 0.964 5.672 -6.066 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.562 6.615 -4.064 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.919 7.449 -3.635 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.876 6.573 -6.837 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.103 9.601 -4.520 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.285 8.220 -8.644 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.694 11.248 -6.327 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.500 10.559 -8.389 1.00 0.00 H new ATOM 458 N SER A 31 3.337 5.424 -3.972 1.00 0.00 N ATOM 459 CA SER A 31 4.797 5.634 -3.779 1.00 0.00 C ATOM 460 C SER A 31 5.546 4.819 -4.830 1.00 0.00 C ATOM 461 O SER A 31 6.726 4.996 -5.040 1.00 0.00 O ATOM 462 CB SER A 31 5.203 5.170 -2.380 1.00 0.00 C ATOM 463 OG SER A 31 6.608 5.321 -2.227 1.00 0.00 O ATOM 0 H SER A 31 2.915 4.729 -3.357 1.00 0.00 H new ATOM 0 HA SER A 31 5.040 6.691 -3.884 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.678 5.753 -1.624 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.919 4.128 -2.233 1.00 0.00 H new ATOM 0 HG SER A 31 7.051 5.145 -3.083 1.00 0.00 H new ATOM 469 N ALA A 32 4.853 3.938 -5.500 1.00 0.00 N ATOM 470 CA ALA A 32 5.490 3.110 -6.561 1.00 0.00 C ATOM 471 C ALA A 32 4.952 3.581 -7.904 1.00 0.00 C ATOM 472 O ALA A 32 5.703 3.875 -8.808 1.00 0.00 O ATOM 473 CB ALA A 32 5.139 1.637 -6.337 1.00 0.00 C ATOM 0 H ALA A 32 3.860 3.756 -5.354 1.00 0.00 H new ATOM 0 HA ALA A 32 6.575 3.214 -6.535 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.605 1.030 -7.113 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.505 1.320 -5.360 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.057 1.510 -6.378 1.00 0.00 H new ATOM 479 N VAL A 33 3.659 3.691 -8.037 1.00 0.00 N ATOM 480 CA VAL A 33 3.103 4.181 -9.318 1.00 0.00 C ATOM 481 C VAL A 33 3.628 5.575 -9.558 1.00 0.00 C ATOM 482 O VAL A 33 3.935 5.930 -10.662 1.00 0.00 O ATOM 483 CB VAL A 33 1.603 4.278 -9.243 1.00 0.00 C ATOM 484 CG1 VAL A 33 1.080 4.821 -10.574 1.00 0.00 C ATOM 485 CG2 VAL A 33 0.999 2.904 -8.958 1.00 0.00 C ATOM 0 H VAL A 33 2.973 3.464 -7.318 1.00 0.00 H new ATOM 0 HA VAL A 33 3.390 3.491 -10.112 1.00 0.00 H new ATOM 0 HB VAL A 33 1.317 4.950 -8.434 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.007 4.897 -10.534 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.506 5.807 -10.757 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.367 4.146 -11.380 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.087 2.987 -8.906 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.272 2.214 -9.756 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.380 2.529 -8.008 1.00 0.00 H new ATOM 495 N ALA A 34 3.728 6.372 -8.528 1.00 0.00 N ATOM 496 CA ALA A 34 4.256 7.741 -8.725 1.00 0.00 C ATOM 497 C ALA A 34 5.591 7.587 -9.398 1.00 0.00 C ATOM 498 O ALA A 34 5.841 8.115 -10.456 1.00 0.00 O ATOM 499 CB ALA A 34 4.493 8.420 -7.390 1.00 0.00 C ATOM 0 H ALA A 34 3.469 6.133 -7.571 1.00 0.00 H new ATOM 0 HA ALA A 34 3.550 8.335 -9.305 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.881 9.425 -7.557 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.554 8.480 -6.841 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.215 7.844 -6.812 1.00 0.00 H new ATOM 505 N ILE A 35 6.446 6.833 -8.771 1.00 0.00 N ATOM 506 CA ILE A 35 7.777 6.583 -9.338 1.00 0.00 C ATOM 507 C ILE A 35 7.623 6.327 -10.814 1.00 0.00 C ATOM 508 O ILE A 35 8.471 6.664 -11.610 1.00 0.00 O ATOM 509 CB ILE A 35 8.387 5.347 -8.706 1.00 0.00 C ATOM 510 CG1 ILE A 35 7.883 5.158 -7.288 1.00 0.00 C ATOM 511 CG2 ILE A 35 9.876 5.546 -8.702 1.00 0.00 C ATOM 512 CD1 ILE A 35 8.763 4.140 -6.555 1.00 0.00 C ATOM 0 H ILE A 35 6.267 6.377 -7.876 1.00 0.00 H new ATOM 0 HA ILE A 35 8.418 7.444 -9.151 1.00 0.00 H new ATOM 0 HB ILE A 35 8.109 4.456 -9.270 1.00 0.00 H new ATOM 0 HG12 ILE A 35 7.895 6.111 -6.758 1.00 0.00 H new ATOM 0 HG13 ILE A 35 6.849 4.814 -7.303 1.00 0.00 H new ATOM 0 HG21 ILE A 35 10.358 4.677 -8.254 1.00 0.00 H new ATOM 0 HG22 ILE A 35 10.229 5.669 -9.726 1.00 0.00 H new ATOM 0 HG23 ILE A 35 10.123 6.436 -8.123 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.396 4.008 -5.537 1.00 0.00 H new ATOM 0 HD12 ILE A 35 8.729 3.185 -7.079 1.00 0.00 H new ATOM 0 HD13 ILE A 35 9.791 4.501 -6.526 1.00 0.00 H new ATOM 524 N VAL A 36 6.531 5.739 -11.187 1.00 0.00 N ATOM 525 CA VAL A 36 6.313 5.473 -12.617 1.00 0.00 C ATOM 526 C VAL A 36 5.977 6.801 -13.280 1.00 0.00 C ATOM 527 O VAL A 36 6.555 7.184 -14.276 1.00 0.00 O ATOM 528 CB VAL A 36 5.171 4.478 -12.776 1.00 0.00 C ATOM 529 CG1 VAL A 36 5.195 3.913 -14.198 1.00 0.00 C ATOM 530 CG2 VAL A 36 5.358 3.342 -11.758 1.00 0.00 C ATOM 0 H VAL A 36 5.784 5.433 -10.563 1.00 0.00 H new ATOM 0 HA VAL A 36 7.199 5.042 -13.083 1.00 0.00 H new ATOM 0 HB VAL A 36 4.214 4.969 -12.601 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.380 3.199 -14.320 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.076 4.726 -14.914 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.146 3.411 -14.374 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.546 2.623 -11.862 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.310 2.843 -11.940 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.351 3.753 -10.749 1.00 0.00 H new ATOM 540 N ALA A 37 5.070 7.529 -12.706 1.00 0.00 N ATOM 541 CA ALA A 37 4.720 8.841 -13.258 1.00 0.00 C ATOM 542 C ALA A 37 6.019 9.593 -13.542 1.00 0.00 C ATOM 543 O ALA A 37 6.100 10.384 -14.459 1.00 0.00 O ATOM 544 CB ALA A 37 3.871 9.609 -12.243 1.00 0.00 C ATOM 0 H ALA A 37 4.554 7.260 -11.868 1.00 0.00 H new ATOM 0 HA ALA A 37 4.145 8.734 -14.178 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.610 10.585 -12.652 1.00 0.00 H new ATOM 0 HB2 ALA A 37 2.960 9.048 -12.032 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.437 9.741 -11.321 1.00 0.00 H new ATOM 550 N HIS A 38 7.050 9.348 -12.766 1.00 0.00 N ATOM 551 CA HIS A 38 8.332 10.050 -13.022 1.00 0.00 C ATOM 552 C HIS A 38 9.062 9.363 -14.178 1.00 0.00 C ATOM 553 O HIS A 38 9.565 10.006 -15.078 1.00 0.00 O ATOM 554 CB HIS A 38 9.202 10.015 -11.765 1.00 0.00 C ATOM 555 CG HIS A 38 8.327 10.142 -10.547 1.00 0.00 C ATOM 556 ND1 HIS A 38 8.733 9.704 -9.296 1.00 0.00 N ATOM 557 CD2 HIS A 38 7.065 10.655 -10.374 1.00 0.00 C ATOM 558 CE1 HIS A 38 7.731 9.959 -8.433 1.00 0.00 C ATOM 559 NE2 HIS A 38 6.691 10.539 -9.039 1.00 0.00 N ATOM 0 H HIS A 38 7.053 8.700 -11.979 1.00 0.00 H new ATOM 0 HA HIS A 38 8.132 11.089 -13.285 1.00 0.00 H new ATOM 0 HB2 HIS A 38 9.766 9.083 -11.726 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.929 10.827 -11.790 1.00 0.00 H new ATOM 0 HD1 HIS A 38 9.627 9.268 -9.070 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.455 11.084 -11.156 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.764 9.723 -7.380 1.00 0.00 H new ATOM 567 N LEU A 39 9.113 8.060 -14.167 1.00 0.00 N ATOM 568 CA LEU A 39 9.793 7.332 -15.266 1.00 0.00 C ATOM 569 C LEU A 39 8.799 7.117 -16.402 1.00 0.00 C ATOM 570 O LEU A 39 8.940 7.677 -17.466 1.00 0.00 O ATOM 571 CB LEU A 39 10.291 5.976 -14.761 1.00 0.00 C ATOM 572 CG LEU A 39 10.911 6.142 -13.374 1.00 0.00 C ATOM 573 CD1 LEU A 39 11.196 4.764 -12.772 1.00 0.00 C ATOM 574 CD2 LEU A 39 12.219 6.926 -13.491 1.00 0.00 C ATOM 0 H LEU A 39 8.710 7.469 -13.440 1.00 0.00 H new ATOM 0 HA LEU A 39 10.644 7.914 -15.619 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.465 5.267 -14.719 1.00 0.00 H new ATOM 0 HB3 LEU A 39 11.027 5.567 -15.453 1.00 0.00 H new ATOM 0 HG LEU A 39 10.218 6.683 -12.730 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.638 4.883 -11.783 1.00 0.00 H new ATOM 0 HD12 LEU A 39 10.265 4.204 -12.688 1.00 0.00 H new ATOM 0 HD13 LEU A 39 11.888 4.222 -13.416 1.00 0.00 H new ATOM 0 HD21 LEU A 39 12.662 7.045 -12.502 1.00 0.00 H new ATOM 0 HD22 LEU A 39 12.911 6.385 -14.136 1.00 0.00 H new ATOM 0 HD23 LEU A 39 12.017 7.908 -13.919 1.00 0.00 H new ATOM 586 N ALA A 40 7.798 6.307 -16.180 1.00 0.00 N ATOM 587 CA ALA A 40 6.782 6.044 -17.240 1.00 0.00 C ATOM 588 C ALA A 40 6.501 7.317 -18.043 1.00 0.00 C ATOM 589 O ALA A 40 6.274 7.267 -19.235 1.00 0.00 O ATOM 590 CB ALA A 40 5.479 5.576 -16.597 1.00 0.00 C ATOM 0 H ALA A 40 7.640 5.812 -15.302 1.00 0.00 H new ATOM 0 HA ALA A 40 7.173 5.275 -17.906 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.738 5.385 -17.373 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.659 4.660 -16.034 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.107 6.349 -15.924 1.00 0.00 H new ATOM 596 N VAL A 41 6.500 8.460 -17.406 1.00 0.00 N ATOM 597 CA VAL A 41 6.217 9.716 -18.151 1.00 0.00 C ATOM 598 C VAL A 41 7.408 10.062 -19.046 1.00 0.00 C ATOM 599 O VAL A 41 7.270 10.217 -20.242 1.00 0.00 O ATOM 600 CB VAL A 41 5.956 10.850 -17.162 1.00 0.00 C ATOM 601 CG1 VAL A 41 5.958 12.188 -17.902 1.00 0.00 C ATOM 602 CG2 VAL A 41 4.591 10.632 -16.507 1.00 0.00 C ATOM 0 H VAL A 41 6.682 8.574 -16.409 1.00 0.00 H new ATOM 0 HA VAL A 41 5.334 9.578 -18.775 1.00 0.00 H new ATOM 0 HB VAL A 41 6.736 10.861 -16.400 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.772 12.996 -17.194 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.927 12.339 -18.378 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.177 12.184 -18.662 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.395 11.437 -15.799 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.816 10.627 -17.274 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.588 9.677 -15.981 1.00 0.00 H new ATOM 612 N TYR A 42 8.579 10.171 -18.481 1.00 0.00 N ATOM 613 CA TYR A 42 9.773 10.492 -19.311 1.00 0.00 C ATOM 614 C TYR A 42 9.949 9.405 -20.373 1.00 0.00 C ATOM 615 O TYR A 42 10.663 9.572 -21.342 1.00 0.00 O ATOM 616 CB TYR A 42 11.014 10.545 -18.418 1.00 0.00 C ATOM 617 CG TYR A 42 10.931 11.754 -17.518 1.00 0.00 C ATOM 618 CD1 TYR A 42 10.532 12.988 -18.044 1.00 0.00 C ATOM 619 CD2 TYR A 42 11.251 11.641 -16.161 1.00 0.00 C ATOM 620 CE1 TYR A 42 10.454 14.111 -17.211 1.00 0.00 C ATOM 621 CE2 TYR A 42 11.172 12.763 -15.327 1.00 0.00 C ATOM 622 CZ TYR A 42 10.774 13.998 -15.852 1.00 0.00 C ATOM 623 OH TYR A 42 10.695 15.104 -15.031 1.00 0.00 O ATOM 0 H TYR A 42 8.760 10.052 -17.484 1.00 0.00 H new ATOM 0 HA TYR A 42 9.638 11.459 -19.796 1.00 0.00 H new ATOM 0 HB2 TYR A 42 11.085 9.637 -17.820 1.00 0.00 H new ATOM 0 HB3 TYR A 42 11.915 10.594 -19.030 1.00 0.00 H new ATOM 0 HD1 TYR A 42 10.284 13.074 -19.092 1.00 0.00 H new ATOM 0 HD2 TYR A 42 11.559 10.688 -15.756 1.00 0.00 H new ATOM 0 HE1 TYR A 42 10.147 15.064 -17.616 1.00 0.00 H new ATOM 0 HE2 TYR A 42 11.418 12.676 -14.279 1.00 0.00 H new ATOM 0 HH TYR A 42 10.949 14.853 -14.118 1.00 0.00 H new ATOM 633 N ILE A 43 9.293 8.293 -20.193 1.00 0.00 N ATOM 634 CA ILE A 43 9.399 7.181 -21.178 1.00 0.00 C ATOM 635 C ILE A 43 8.289 7.334 -22.221 1.00 0.00 C ATOM 636 O ILE A 43 8.434 6.936 -23.360 1.00 0.00 O ATOM 637 CB ILE A 43 9.248 5.845 -20.436 1.00 0.00 C ATOM 638 CG1 ILE A 43 10.586 5.470 -19.795 1.00 0.00 C ATOM 639 CG2 ILE A 43 8.826 4.738 -21.408 1.00 0.00 C ATOM 640 CD1 ILE A 43 10.350 4.995 -18.359 1.00 0.00 C ATOM 0 H ILE A 43 8.682 8.105 -19.398 1.00 0.00 H new ATOM 0 HA ILE A 43 10.367 7.206 -21.679 1.00 0.00 H new ATOM 0 HB ILE A 43 8.482 5.952 -19.668 1.00 0.00 H new ATOM 0 HG12 ILE A 43 11.071 4.684 -20.374 1.00 0.00 H new ATOM 0 HG13 ILE A 43 11.257 6.329 -19.799 1.00 0.00 H new ATOM 0 HG21 ILE A 43 8.723 3.798 -20.866 1.00 0.00 H new ATOM 0 HG22 ILE A 43 7.872 4.999 -21.865 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.582 4.628 -22.185 1.00 0.00 H new ATOM 0 HD11 ILE A 43 11.303 4.728 -17.903 1.00 0.00 H new ATOM 0 HD12 ILE A 43 9.884 5.794 -17.783 1.00 0.00 H new ATOM 0 HD13 ILE A 43 9.695 4.124 -18.367 1.00 0.00 H new ATOM 652 N TRP A 44 7.180 7.911 -21.841 1.00 0.00 N ATOM 653 CA TRP A 44 6.065 8.090 -22.813 1.00 0.00 C ATOM 654 C TRP A 44 6.085 9.515 -23.357 1.00 0.00 C ATOM 655 O TRP A 44 5.188 9.936 -24.060 1.00 0.00 O ATOM 656 CB TRP A 44 4.729 7.827 -22.118 1.00 0.00 C ATOM 657 CG TRP A 44 4.452 6.359 -22.102 1.00 0.00 C ATOM 658 CD1 TRP A 44 5.112 5.454 -21.347 1.00 0.00 C ATOM 659 CD2 TRP A 44 3.456 5.613 -22.860 1.00 0.00 C ATOM 660 NE1 TRP A 44 4.587 4.198 -21.592 1.00 0.00 N ATOM 661 CE2 TRP A 44 3.563 4.245 -22.518 1.00 0.00 C ATOM 662 CE3 TRP A 44 2.480 5.988 -23.801 1.00 0.00 C ATOM 663 CZ2 TRP A 44 2.731 3.281 -23.088 1.00 0.00 C ATOM 664 CZ3 TRP A 44 1.641 5.021 -24.378 1.00 0.00 C ATOM 665 CH2 TRP A 44 1.766 3.670 -24.023 1.00 0.00 C ATOM 0 H TRP A 44 6.999 8.265 -20.902 1.00 0.00 H new ATOM 0 HA TRP A 44 6.188 7.386 -23.636 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.756 8.213 -21.099 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.928 8.353 -22.637 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.918 5.675 -20.663 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.915 3.342 -21.144 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.375 7.026 -24.081 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.831 2.242 -22.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.895 5.319 -25.100 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.118 2.931 -24.471 1.00 0.00 H new ATOM 676 N ARG A 45 7.108 10.258 -23.047 1.00 0.00 N ATOM 677 CA ARG A 45 7.197 11.653 -23.555 1.00 0.00 C ATOM 678 C ARG A 45 6.840 11.650 -25.043 1.00 0.00 C ATOM 679 O ARG A 45 6.755 10.601 -25.650 1.00 0.00 O ATOM 680 CB ARG A 45 8.630 12.162 -23.357 1.00 0.00 C ATOM 681 CG ARG A 45 8.761 12.813 -21.975 1.00 0.00 C ATOM 682 CD ARG A 45 7.858 14.046 -21.894 1.00 0.00 C ATOM 683 NE ARG A 45 8.099 14.752 -20.604 1.00 0.00 N ATOM 684 CZ ARG A 45 7.901 16.039 -20.517 1.00 0.00 C ATOM 685 NH1 ARG A 45 6.735 16.542 -20.822 1.00 0.00 N ATOM 686 NH2 ARG A 45 8.867 16.824 -20.125 1.00 0.00 N ATOM 0 H ARG A 45 7.888 9.959 -22.462 1.00 0.00 H new ATOM 0 HA ARG A 45 6.509 12.305 -23.017 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.335 11.336 -23.449 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.881 12.883 -24.135 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.486 12.098 -21.199 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.797 13.098 -21.794 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.061 14.715 -22.731 1.00 0.00 H new ATOM 0 HD3 ARG A 45 6.812 13.750 -21.969 1.00 0.00 H new ATOM 0 HE ARG A 45 8.419 14.229 -19.789 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.979 15.929 -21.128 1.00 0.00 H new ATOM 0 HH12 ARG A 45 6.580 17.548 -20.754 1.00 0.00 H new ATOM 0 HH21 ARG A 45 9.778 16.432 -19.886 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.711 17.830 -20.057 1.00 0.00 H new ATOM 700 N PRO A 46 6.641 12.818 -25.594 1.00 0.00 N ATOM 701 CA PRO A 46 6.293 12.958 -27.016 1.00 0.00 C ATOM 702 C PRO A 46 7.518 12.674 -27.886 1.00 0.00 C ATOM 703 O PRO A 46 8.498 13.392 -27.856 1.00 0.00 O ATOM 704 CB PRO A 46 5.831 14.413 -27.136 1.00 0.00 C ATOM 705 CG PRO A 46 6.447 15.166 -25.933 1.00 0.00 C ATOM 706 CD PRO A 46 6.754 14.100 -24.865 1.00 0.00 C ATOM 0 HA PRO A 46 5.525 12.260 -27.349 1.00 0.00 H new ATOM 0 HB2 PRO A 46 6.162 14.849 -28.078 1.00 0.00 H new ATOM 0 HB3 PRO A 46 4.743 14.478 -27.119 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.354 15.693 -26.228 1.00 0.00 H new ATOM 0 HG3 PRO A 46 5.755 15.914 -25.547 1.00 0.00 H new ATOM 0 HD2 PRO A 46 7.751 14.233 -24.444 1.00 0.00 H new ATOM 0 HD3 PRO A 46 6.048 14.151 -24.036 1.00 0.00 H new ATOM 713 N TRP A 47 7.468 11.624 -28.659 1.00 0.00 N ATOM 714 CA TRP A 47 8.621 11.275 -29.528 1.00 0.00 C ATOM 715 C TRP A 47 8.090 10.949 -30.919 1.00 0.00 C ATOM 716 O TRP A 47 8.558 11.463 -31.916 1.00 0.00 O ATOM 717 CB TRP A 47 9.338 10.048 -28.958 1.00 0.00 C ATOM 718 CG TRP A 47 9.610 10.253 -27.501 1.00 0.00 C ATOM 719 CD1 TRP A 47 8.975 9.612 -26.488 1.00 0.00 C ATOM 720 CD2 TRP A 47 10.578 11.144 -26.876 1.00 0.00 C ATOM 721 NE1 TRP A 47 9.497 10.054 -25.286 1.00 0.00 N ATOM 722 CE2 TRP A 47 10.486 11.000 -25.472 1.00 0.00 C ATOM 723 CE3 TRP A 47 11.519 12.057 -27.388 1.00 0.00 C ATOM 724 CZ2 TRP A 47 11.298 11.733 -24.606 1.00 0.00 C ATOM 725 CZ3 TRP A 47 12.338 12.796 -26.520 1.00 0.00 C ATOM 726 CH2 TRP A 47 12.227 12.634 -25.132 1.00 0.00 C ATOM 0 H TRP A 47 6.671 10.990 -28.724 1.00 0.00 H new ATOM 0 HA TRP A 47 9.322 12.108 -29.576 1.00 0.00 H new ATOM 0 HB2 TRP A 47 8.725 9.158 -29.102 1.00 0.00 H new ATOM 0 HB3 TRP A 47 10.273 9.881 -29.492 1.00 0.00 H new ATOM 0 HD1 TRP A 47 8.191 8.878 -26.601 1.00 0.00 H new ATOM 0 HE1 TRP A 47 9.189 9.721 -24.372 1.00 0.00 H new ATOM 0 HE3 TRP A 47 11.611 12.190 -28.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 11.209 11.605 -23.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 13.057 13.493 -26.924 1.00 0.00 H new ATOM 0 HH2 TRP A 47 12.860 13.206 -24.469 1.00 0.00 H new ATOM 737 N PHE A 48 7.102 10.102 -30.985 1.00 0.00 N ATOM 738 CA PHE A 48 6.515 9.737 -32.299 1.00 0.00 C ATOM 739 C PHE A 48 7.633 9.524 -33.323 1.00 0.00 C ATOM 740 O PHE A 48 8.591 8.845 -32.992 1.00 0.00 O ATOM 741 CB PHE A 48 5.596 10.866 -32.765 1.00 0.00 C ATOM 742 CG PHE A 48 4.400 10.280 -33.476 1.00 0.00 C ATOM 743 CD1 PHE A 48 3.608 9.318 -32.837 1.00 0.00 C ATOM 744 CD2 PHE A 48 4.083 10.699 -34.773 1.00 0.00 C ATOM 745 CE1 PHE A 48 2.499 8.774 -33.497 1.00 0.00 C ATOM 746 CE2 PHE A 48 2.974 10.156 -35.433 1.00 0.00 C ATOM 747 CZ PHE A 48 2.182 9.194 -34.795 1.00 0.00 C ATOM 748 OXT PHE A 48 7.512 10.044 -34.419 1.00 0.00 O ATOM 0 H PHE A 48 6.675 9.645 -30.179 1.00 0.00 H new ATOM 0 HA PHE A 48 5.943 8.814 -32.202 1.00 0.00 H new ATOM 0 HB2 PHE A 48 5.270 11.460 -31.911 1.00 0.00 H new ATOM 0 HB3 PHE A 48 6.136 11.537 -33.432 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.852 8.996 -31.836 1.00 0.00 H new ATOM 0 HD2 PHE A 48 4.694 11.441 -35.265 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.889 8.031 -33.005 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.730 10.479 -36.434 1.00 0.00 H new ATOM 0 HZ PHE A 48 1.326 8.776 -35.304 1.00 0.00 H new