USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 356 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 16 ASN : amide:sc= -5.97! K(o=-6!,f=-1.2) USER MOD Set 1.2: A 17 MET CE :methyl -126:sc= 0 (180deg=0) USER MOD Set 2.1: A 2 THR OG1 : rot -73:sc= -0.743! USER MOD Set 2.2: A 3 ASN : amide:sc= -2.1! K(o=-2.8!,f=0.25) USER MOD Single : A 1 GLY N :NH3+ -131:sc= 0.0753 (180deg=0) USER MOD Single : A 4 SER OG : rot -67:sc= 0.278 USER MOD Single : A 7 ASN : amide:sc= -2.66! C(o=-2.7!,f=-5.3!) USER MOD Single : A 11 GLN : amide:sc=-0.00318 K(o=-0.0032,f=-1) USER MOD Single : A 12 SER OG : rot -17:sc= 1.19! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl -162:sc= -0.0972 (180deg=-0.552) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.503 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.478 USER MOD Single : A 27 LYS NZ :NH3+ 158:sc= -0.356 (180deg=-0.997) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.176 K(o=-0.18,f=-1.6!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -38.797 4.630 -3.406 1.00 1.00 N ATOM 2 CA GLY A 1 -38.042 3.582 -4.148 1.00 1.00 C ATOM 3 C GLY A 1 -38.696 2.224 -3.918 1.00 1.00 C ATOM 4 O GLY A 1 -39.899 2.137 -3.671 1.00 1.00 O ATOM 0 H1 GLY A 1 -38.996 5.429 -4.041 1.00 1.00 H new ATOM 0 H2 GLY A 1 -39.693 4.232 -3.059 1.00 1.00 H new ATOM 0 H3 GLY A 1 -38.230 4.961 -2.600 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -38.027 3.815 -5.213 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -37.005 3.560 -3.812 1.00 1.00 H new ATOM 10 N THR A 2 -37.894 1.165 -3.999 1.00 1.00 N ATOM 11 CA THR A 2 -38.404 -0.188 -3.798 1.00 1.00 C ATOM 12 C THR A 2 -39.512 -0.497 -4.802 1.00 1.00 C ATOM 13 O THR A 2 -40.256 0.393 -5.210 1.00 1.00 O ATOM 14 CB THR A 2 -38.946 -0.334 -2.373 1.00 1.00 C ATOM 15 OG1 THR A 2 -40.263 0.196 -2.314 1.00 1.00 O ATOM 16 CG2 THR A 2 -38.046 0.423 -1.393 1.00 1.00 C ATOM 0 H THR A 2 -36.896 1.217 -4.201 1.00 1.00 H new ATOM 0 HA THR A 2 -37.586 -0.893 -3.949 1.00 1.00 H new ATOM 0 HB THR A 2 -38.962 -1.389 -2.100 1.00 1.00 H new ATOM 0 HG1 THR A 2 -40.224 1.174 -2.353 1.00 1.00 H new ATOM 0 HG21 THR A 2 -38.438 0.315 -0.382 1.00 1.00 H new ATOM 0 HG22 THR A 2 -37.036 0.015 -1.437 1.00 1.00 H new ATOM 0 HG23 THR A 2 -38.023 1.479 -1.662 1.00 1.00 H new ATOM 24 N ASN A 3 -39.616 -1.766 -5.195 1.00 1.00 N ATOM 25 CA ASN A 3 -40.644 -2.179 -6.151 1.00 1.00 C ATOM 26 C ASN A 3 -40.450 -1.468 -7.490 1.00 1.00 C ATOM 27 O ASN A 3 -40.376 -0.240 -7.543 1.00 1.00 O ATOM 28 CB ASN A 3 -42.033 -1.849 -5.599 1.00 1.00 C ATOM 29 CG ASN A 3 -42.124 -2.272 -4.132 1.00 1.00 C ATOM 30 OD1 ASN A 3 -42.395 -3.436 -3.841 1.00 1.00 O ATOM 31 ND2 ASN A 3 -41.900 -1.399 -3.180 1.00 1.00 N ATOM 0 H ASN A 3 -39.009 -2.519 -4.871 1.00 1.00 H new ATOM 0 HA ASN A 3 -40.557 -3.255 -6.305 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -42.226 -0.780 -5.691 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -42.797 -2.362 -6.183 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -41.951 -1.686 -2.203 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -41.675 -0.433 -3.417 1.00 1.00 H new ATOM 38 N SER A 4 -40.374 -2.244 -8.569 1.00 1.00 N ATOM 39 CA SER A 4 -40.193 -1.665 -9.902 1.00 1.00 C ATOM 40 C SER A 4 -39.000 -0.713 -9.917 1.00 1.00 C ATOM 41 O SER A 4 -39.093 0.405 -10.424 1.00 1.00 O ATOM 42 CB SER A 4 -41.453 -0.901 -10.310 1.00 1.00 C ATOM 43 OG SER A 4 -41.448 0.379 -9.691 1.00 1.00 O ATOM 0 H SER A 4 -40.434 -3.262 -8.550 1.00 1.00 H new ATOM 0 HA SER A 4 -40.008 -2.475 -10.607 1.00 1.00 H new ATOM 0 HB2 SER A 4 -41.492 -0.793 -11.394 1.00 1.00 H new ATOM 0 HB3 SER A 4 -42.342 -1.458 -10.013 1.00 1.00 H new ATOM 0 HG SER A 4 -41.546 0.274 -8.722 1.00 1.00 H new ATOM 49 N ARG A 5 -37.887 -1.162 -9.353 1.00 1.00 N ATOM 50 CA ARG A 5 -36.683 -0.333 -9.305 1.00 1.00 C ATOM 51 C ARG A 5 -36.233 0.060 -10.713 1.00 1.00 C ATOM 52 O ARG A 5 -36.392 1.210 -11.113 1.00 1.00 O ATOM 53 CB ARG A 5 -35.554 -1.076 -8.582 1.00 1.00 C ATOM 54 CG ARG A 5 -35.894 -1.189 -7.091 1.00 1.00 C ATOM 55 CD ARG A 5 -34.790 -1.962 -6.368 1.00 1.00 C ATOM 56 NE ARG A 5 -35.119 -2.108 -4.954 1.00 1.00 N ATOM 57 CZ ARG A 5 -34.982 -1.094 -4.105 1.00 1.00 C ATOM 58 NH1 ARG A 5 -35.276 -1.253 -2.843 1.00 1.00 N ATOM 59 NH2 ARG A 5 -34.556 0.064 -4.534 1.00 1.00 N ATOM 0 H ARG A 5 -37.789 -2.083 -8.926 1.00 1.00 H new ATOM 0 HA ARG A 5 -36.921 0.577 -8.754 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -35.422 -2.069 -9.013 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -34.611 -0.544 -8.712 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -36.000 -0.195 -6.656 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -36.850 -1.697 -6.964 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -34.666 -2.945 -6.823 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -33.840 -1.439 -6.475 1.00 1.00 H new ATOM 0 HE ARG A 5 -35.461 -3.005 -4.610 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -35.611 -2.156 -2.507 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -35.170 -0.474 -2.193 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -34.329 0.190 -5.520 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -34.451 0.842 -3.883 1.00 1.00 H new ATOM 73 N ARG A 6 -35.678 -0.903 -11.455 1.00 1.00 N ATOM 74 CA ARG A 6 -35.207 -0.653 -12.820 1.00 1.00 C ATOM 75 C ARG A 6 -34.172 0.483 -12.834 1.00 1.00 C ATOM 76 O ARG A 6 -34.414 1.562 -12.296 1.00 1.00 O ATOM 77 CB ARG A 6 -36.423 -0.368 -13.753 1.00 1.00 C ATOM 78 CG ARG A 6 -36.489 1.101 -14.212 1.00 1.00 C ATOM 79 CD ARG A 6 -37.725 1.300 -15.089 1.00 1.00 C ATOM 80 NE ARG A 6 -38.941 1.072 -14.315 1.00 1.00 N ATOM 81 CZ ARG A 6 -39.462 2.029 -13.551 1.00 1.00 C ATOM 82 NH1 ARG A 6 -40.568 1.812 -12.894 1.00 1.00 N ATOM 83 NH2 ARG A 6 -38.863 3.184 -13.454 1.00 1.00 N ATOM 0 H ARG A 6 -35.544 -1.862 -11.134 1.00 1.00 H new ATOM 0 HA ARG A 6 -34.702 -1.540 -13.202 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -36.364 -1.015 -14.628 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -37.345 -0.623 -13.230 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -36.532 1.763 -13.347 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -35.588 1.361 -14.768 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -37.730 2.311 -15.497 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -37.692 0.615 -15.936 1.00 1.00 H new ATOM 0 HE ARG A 6 -39.400 0.162 -14.360 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -41.035 0.908 -12.965 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -40.966 2.547 -12.309 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -37.996 3.353 -13.964 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -39.262 3.918 -12.869 1.00 1.00 H new ATOM 97 N ASN A 7 -33.017 0.222 -13.445 1.00 1.00 N ATOM 98 CA ASN A 7 -31.951 1.224 -13.511 1.00 1.00 C ATOM 99 C ASN A 7 -31.441 1.539 -12.110 1.00 1.00 C ATOM 100 O ASN A 7 -31.701 2.609 -11.562 1.00 1.00 O ATOM 101 CB ASN A 7 -32.455 2.506 -14.178 1.00 1.00 C ATOM 102 CG ASN A 7 -31.266 3.374 -14.602 1.00 1.00 C ATOM 103 OD1 ASN A 7 -30.139 2.881 -14.670 1.00 1.00 O ATOM 104 ND2 ASN A 7 -31.441 4.639 -14.907 1.00 1.00 N ATOM 0 H ASN A 7 -32.795 -0.665 -13.897 1.00 1.00 H new ATOM 0 HA ASN A 7 -31.135 0.817 -14.108 1.00 1.00 H new ATOM 0 HB2 ASN A 7 -33.065 2.259 -15.047 1.00 1.00 H new ATOM 0 HB3 ASN A 7 -33.093 3.059 -13.488 1.00 1.00 H new ATOM 0 HD21 ASN A 7 -30.646 5.208 -15.198 1.00 1.00 H new ATOM 0 HD22 ASN A 7 -32.372 5.053 -14.853 1.00 1.00 H new ATOM 111 N ARG A 8 -30.723 0.585 -11.537 1.00 1.00 N ATOM 112 CA ARG A 8 -30.179 0.742 -10.188 1.00 1.00 C ATOM 113 C ARG A 8 -29.387 2.041 -10.070 1.00 1.00 C ATOM 114 O ARG A 8 -29.762 2.940 -9.317 1.00 1.00 O ATOM 115 CB ARG A 8 -29.264 -0.450 -9.847 1.00 1.00 C ATOM 116 CG ARG A 8 -28.892 -0.442 -8.355 1.00 1.00 C ATOM 117 CD ARG A 8 -30.031 -1.032 -7.513 1.00 1.00 C ATOM 118 NE ARG A 8 -29.572 -1.275 -6.153 1.00 1.00 N ATOM 119 CZ ARG A 8 -29.444 -0.281 -5.282 1.00 1.00 C ATOM 120 NH1 ARG A 8 -29.060 -0.528 -4.060 1.00 1.00 N ATOM 121 NH2 ARG A 8 -29.695 0.946 -5.651 1.00 1.00 N ATOM 0 H ARG A 8 -30.501 -0.306 -11.981 1.00 1.00 H new ATOM 0 HA ARG A 8 -31.013 0.775 -9.487 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -29.768 -1.384 -10.096 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -28.359 -0.405 -10.453 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -27.980 -1.018 -8.199 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -28.684 0.578 -8.032 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -30.879 -0.347 -7.502 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -30.379 -1.963 -7.960 1.00 1.00 H new ATOM 0 HE ARG A 8 -29.345 -2.226 -5.864 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -28.858 -1.486 -3.773 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -28.962 0.236 -3.392 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -29.989 1.141 -6.608 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -29.597 1.710 -4.982 1.00 1.00 H new ATOM 135 N LEU A 9 -28.292 2.133 -10.820 1.00 1.00 N ATOM 136 CA LEU A 9 -27.450 3.328 -10.792 1.00 1.00 C ATOM 137 C LEU A 9 -26.630 3.418 -12.082 1.00 1.00 C ATOM 138 O LEU A 9 -25.522 3.955 -12.082 1.00 1.00 O ATOM 139 CB LEU A 9 -26.521 3.267 -9.554 1.00 1.00 C ATOM 140 CG LEU A 9 -26.296 4.662 -8.927 1.00 1.00 C ATOM 141 CD1 LEU A 9 -25.703 5.630 -9.959 1.00 1.00 C ATOM 142 CD2 LEU A 9 -27.615 5.231 -8.366 1.00 1.00 C ATOM 0 H LEU A 9 -27.968 1.400 -11.451 1.00 1.00 H new ATOM 0 HA LEU A 9 -28.074 4.219 -10.722 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -26.955 2.600 -8.808 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -25.560 2.840 -9.843 1.00 1.00 H new ATOM 0 HG LEU A 9 -25.589 4.550 -8.105 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -25.552 6.606 -9.498 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -24.747 5.244 -10.312 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -26.388 5.729 -10.801 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -27.431 6.213 -7.930 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -28.344 5.322 -9.171 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -28.004 4.561 -7.599 1.00 1.00 H new ATOM 154 N LEU A 10 -27.188 2.870 -13.171 1.00 1.00 N ATOM 155 CA LEU A 10 -26.522 2.860 -14.490 1.00 1.00 C ATOM 156 C LEU A 10 -25.005 2.938 -14.363 1.00 1.00 C ATOM 157 O LEU A 10 -24.443 4.018 -14.184 1.00 1.00 O ATOM 158 CB LEU A 10 -27.013 4.024 -15.372 1.00 1.00 C ATOM 159 CG LEU A 10 -27.058 5.356 -14.578 1.00 1.00 C ATOM 160 CD1 LEU A 10 -26.744 6.534 -15.508 1.00 1.00 C ATOM 161 CD2 LEU A 10 -28.451 5.572 -13.966 1.00 1.00 C ATOM 0 H LEU A 10 -28.105 2.424 -13.168 1.00 1.00 H new ATOM 0 HA LEU A 10 -26.785 1.912 -14.960 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -26.353 4.134 -16.233 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -28.006 3.796 -15.759 1.00 1.00 H new ATOM 0 HG LEU A 10 -26.315 5.301 -13.783 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -26.778 7.464 -14.941 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -25.749 6.405 -15.935 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -27.481 6.571 -16.310 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -28.464 6.511 -13.413 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -29.196 5.609 -14.761 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -28.683 4.749 -13.290 1.00 1.00 H new ATOM 173 N GLN A 11 -24.344 1.795 -14.464 1.00 1.00 N ATOM 174 CA GLN A 11 -22.890 1.776 -14.352 1.00 1.00 C ATOM 175 C GLN A 11 -22.496 2.367 -12.998 1.00 1.00 C ATOM 176 O GLN A 11 -23.262 3.105 -12.383 1.00 1.00 O ATOM 177 CB GLN A 11 -22.269 2.559 -15.548 1.00 1.00 C ATOM 178 CG GLN A 11 -21.204 3.571 -15.094 1.00 1.00 C ATOM 179 CD GLN A 11 -20.551 4.215 -16.314 1.00 1.00 C ATOM 180 OE1 GLN A 11 -20.378 3.563 -17.343 1.00 1.00 O ATOM 181 NE2 GLN A 11 -20.177 5.465 -16.260 1.00 1.00 N ATOM 0 H GLN A 11 -24.778 0.885 -14.620 1.00 1.00 H new ATOM 0 HA GLN A 11 -22.505 0.757 -14.399 1.00 1.00 H new ATOM 0 HB2 GLN A 11 -21.821 1.853 -16.248 1.00 1.00 H new ATOM 0 HB3 GLN A 11 -23.059 3.083 -16.086 1.00 1.00 H new ATOM 0 HG2 GLN A 11 -21.661 4.337 -14.467 1.00 1.00 H new ATOM 0 HG3 GLN A 11 -20.449 3.071 -14.487 1.00 1.00 H new ATOM 0 HE21 GLN A 11 -20.321 6.004 -15.406 1.00 1.00 H new ATOM 0 HE22 GLN A 11 -19.741 5.902 -17.072 1.00 1.00 H new ATOM 190 N SER A 12 -21.306 2.025 -12.541 1.00 1.00 N ATOM 191 CA SER A 12 -20.822 2.519 -11.250 1.00 1.00 C ATOM 192 C SER A 12 -21.770 2.098 -10.121 1.00 1.00 C ATOM 193 O SER A 12 -22.796 2.738 -9.895 1.00 1.00 O ATOM 194 CB SER A 12 -20.725 4.045 -11.287 1.00 1.00 C ATOM 195 OG SER A 12 -22.014 4.610 -11.083 1.00 1.00 O ATOM 0 H SER A 12 -20.656 1.413 -13.034 1.00 1.00 H new ATOM 0 HA SER A 12 -19.838 2.090 -11.062 1.00 1.00 H new ATOM 0 HB2 SER A 12 -20.038 4.395 -10.517 1.00 1.00 H new ATOM 0 HB3 SER A 12 -20.322 4.371 -12.246 1.00 1.00 H new ATOM 0 HG SER A 12 -22.699 3.928 -11.242 1.00 1.00 H new ATOM 201 N ASP A 13 -21.430 1.020 -9.410 1.00 1.00 N ATOM 202 CA ASP A 13 -22.272 0.550 -8.313 1.00 1.00 C ATOM 203 C ASP A 13 -22.068 1.424 -7.079 1.00 1.00 C ATOM 204 O ASP A 13 -21.043 2.094 -6.947 1.00 1.00 O ATOM 205 CB ASP A 13 -21.943 -0.909 -7.980 1.00 1.00 C ATOM 206 CG ASP A 13 -20.468 -1.046 -7.617 1.00 1.00 C ATOM 207 OD1 ASP A 13 -19.744 -0.077 -7.781 1.00 1.00 O ATOM 208 OD2 ASP A 13 -20.084 -2.119 -7.180 1.00 1.00 O ATOM 0 H ASP A 13 -20.590 0.465 -9.572 1.00 1.00 H new ATOM 0 HA ASP A 13 -23.315 0.615 -8.623 1.00 1.00 H new ATOM 0 HB2 ASP A 13 -22.562 -1.249 -7.150 1.00 1.00 H new ATOM 0 HB3 ASP A 13 -22.176 -1.546 -8.833 1.00 1.00 H new ATOM 213 N TYR A 14 -23.051 1.430 -6.184 1.00 1.00 N ATOM 214 CA TYR A 14 -22.968 2.243 -4.983 1.00 1.00 C ATOM 215 C TYR A 14 -21.721 1.924 -4.171 1.00 1.00 C ATOM 216 O TYR A 14 -21.398 2.652 -3.233 1.00 1.00 O ATOM 217 CB TYR A 14 -24.223 2.020 -4.129 1.00 1.00 C ATOM 218 CG TYR A 14 -24.244 2.996 -2.977 1.00 1.00 C ATOM 219 CD1 TYR A 14 -24.930 4.207 -3.102 1.00 1.00 C ATOM 220 CD2 TYR A 14 -23.573 2.689 -1.789 1.00 1.00 C ATOM 221 CE1 TYR A 14 -24.944 5.117 -2.035 1.00 1.00 C ATOM 222 CE2 TYR A 14 -23.587 3.595 -0.723 1.00 1.00 C ATOM 223 CZ TYR A 14 -24.272 4.811 -0.846 1.00 1.00 C ATOM 224 OH TYR A 14 -24.282 5.706 0.206 1.00 1.00 O ATOM 0 H TYR A 14 -23.908 0.883 -6.270 1.00 1.00 H new ATOM 0 HA TYR A 14 -22.904 3.289 -5.284 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -25.116 2.147 -4.740 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -24.239 0.998 -3.751 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -25.449 4.442 -4.020 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -23.044 1.752 -1.694 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -25.473 6.054 -2.131 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -23.070 3.357 0.195 1.00 1.00 H new ATOM 0 HH TYR A 14 -23.769 5.337 0.955 1.00 1.00 H new ATOM 234 N MET A 15 -21.031 0.843 -4.545 1.00 1.00 N ATOM 235 CA MET A 15 -19.803 0.400 -3.858 1.00 1.00 C ATOM 236 C MET A 15 -19.652 1.053 -2.482 1.00 1.00 C ATOM 237 O MET A 15 -18.828 1.949 -2.292 1.00 1.00 O ATOM 238 CB MET A 15 -18.575 0.700 -4.730 1.00 1.00 C ATOM 239 CG MET A 15 -17.300 0.135 -4.080 1.00 1.00 C ATOM 240 SD MET A 15 -17.423 -1.671 -3.932 1.00 1.00 S ATOM 241 CE MET A 15 -17.586 -1.760 -2.129 1.00 1.00 C ATOM 0 H MET A 15 -21.302 0.249 -5.329 1.00 1.00 H new ATOM 0 HA MET A 15 -19.880 -0.676 -3.701 1.00 1.00 H new ATOM 0 HB2 MET A 15 -18.709 0.264 -5.720 1.00 1.00 H new ATOM 0 HB3 MET A 15 -18.474 1.777 -4.867 1.00 1.00 H new ATOM 0 HG2 MET A 15 -16.429 0.400 -4.679 1.00 1.00 H new ATOM 0 HG3 MET A 15 -17.157 0.580 -3.095 1.00 1.00 H new ATOM 0 HE1 MET A 15 -17.358 -2.771 -1.793 1.00 1.00 H new ATOM 0 HE2 MET A 15 -16.892 -1.058 -1.666 1.00 1.00 H new ATOM 0 HE3 MET A 15 -18.606 -1.504 -1.843 1.00 1.00 H new ATOM 251 N ASN A 16 -20.489 0.610 -1.544 1.00 1.00 N ATOM 252 CA ASN A 16 -20.489 1.152 -0.173 1.00 1.00 C ATOM 253 C ASN A 16 -19.082 1.566 0.257 1.00 1.00 C ATOM 254 O ASN A 16 -18.097 1.039 -0.251 1.00 1.00 O ATOM 255 CB ASN A 16 -21.031 0.117 0.828 1.00 1.00 C ATOM 256 CG ASN A 16 -21.093 0.723 2.226 1.00 1.00 C ATOM 257 OD1 ASN A 16 -21.036 0.001 3.219 1.00 1.00 O ATOM 258 ND2 ASN A 16 -21.207 2.017 2.365 1.00 1.00 N ATOM 0 H ASN A 16 -21.179 -0.124 -1.703 1.00 1.00 H new ATOM 0 HA ASN A 16 -21.137 2.029 -0.175 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -22.024 -0.212 0.521 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -20.391 -0.765 0.834 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -21.249 2.428 3.298 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -21.254 2.616 1.541 1.00 1.00 H new ATOM 265 N MET A 17 -19.017 2.535 1.170 1.00 1.00 N ATOM 266 CA MET A 17 -17.739 3.071 1.671 1.00 1.00 C ATOM 267 C MET A 17 -17.184 4.077 0.670 1.00 1.00 C ATOM 268 O MET A 17 -17.097 5.270 0.960 1.00 1.00 O ATOM 269 CB MET A 17 -16.678 1.970 1.932 1.00 1.00 C ATOM 270 CG MET A 17 -17.242 0.799 2.784 1.00 1.00 C ATOM 271 SD MET A 17 -17.518 -0.657 1.737 1.00 1.00 S ATOM 272 CE MET A 17 -18.306 -1.698 2.989 1.00 1.00 C ATOM 0 H MET A 17 -19.840 2.972 1.585 1.00 1.00 H new ATOM 0 HA MET A 17 -17.948 3.549 2.628 1.00 1.00 H new ATOM 0 HB2 MET A 17 -16.317 1.583 0.979 1.00 1.00 H new ATOM 0 HB3 MET A 17 -15.821 2.408 2.443 1.00 1.00 H new ATOM 0 HG2 MET A 17 -16.545 0.554 3.585 1.00 1.00 H new ATOM 0 HG3 MET A 17 -18.177 1.100 3.256 1.00 1.00 H new ATOM 0 HE1 MET A 17 -17.779 -2.650 3.055 1.00 1.00 H new ATOM 0 HE2 MET A 17 -18.270 -1.195 3.956 1.00 1.00 H new ATOM 0 HE3 MET A 17 -19.345 -1.877 2.712 1.00 1.00 H new ATOM 282 N THR A 18 -16.820 3.592 -0.509 1.00 1.00 N ATOM 283 CA THR A 18 -16.285 4.457 -1.559 1.00 1.00 C ATOM 284 C THR A 18 -15.975 3.619 -2.809 1.00 1.00 C ATOM 285 O THR A 18 -15.746 2.414 -2.707 1.00 1.00 O ATOM 286 CB THR A 18 -15.030 5.221 -1.046 1.00 1.00 C ATOM 287 OG1 THR A 18 -15.202 6.607 -1.294 1.00 1.00 O ATOM 288 CG2 THR A 18 -13.741 4.747 -1.740 1.00 1.00 C ATOM 0 H THR A 18 -16.884 2.607 -0.765 1.00 1.00 H new ATOM 0 HA THR A 18 -17.029 5.206 -1.831 1.00 1.00 H new ATOM 0 HB THR A 18 -14.929 5.022 0.021 1.00 1.00 H new ATOM 0 HG1 THR A 18 -14.416 7.097 -0.972 1.00 1.00 H new ATOM 0 HG21 THR A 18 -12.891 5.308 -1.351 1.00 1.00 H new ATOM 0 HG22 THR A 18 -13.594 3.684 -1.547 1.00 1.00 H new ATOM 0 HG23 THR A 18 -13.824 4.913 -2.814 1.00 1.00 H new ATOM 296 N PRO A 19 -15.960 4.224 -3.972 1.00 1.00 N ATOM 297 CA PRO A 19 -15.667 3.500 -5.245 1.00 1.00 C ATOM 298 C PRO A 19 -14.193 3.116 -5.355 1.00 1.00 C ATOM 299 O PRO A 19 -13.322 3.841 -4.873 1.00 1.00 O ATOM 300 CB PRO A 19 -16.073 4.511 -6.325 1.00 1.00 C ATOM 301 CG PRO A 19 -15.848 5.842 -5.691 1.00 1.00 C ATOM 302 CD PRO A 19 -16.207 5.660 -4.214 1.00 1.00 C ATOM 0 HA PRO A 19 -16.202 2.554 -5.326 1.00 1.00 H new ATOM 0 HB2 PRO A 19 -15.471 4.393 -7.226 1.00 1.00 H new ATOM 0 HB3 PRO A 19 -17.115 4.382 -6.619 1.00 1.00 H new ATOM 0 HG2 PRO A 19 -14.812 6.161 -5.806 1.00 1.00 H new ATOM 0 HG3 PRO A 19 -16.471 6.607 -6.154 1.00 1.00 H new ATOM 0 HD2 PRO A 19 -15.590 6.287 -3.571 1.00 1.00 H new ATOM 0 HD3 PRO A 19 -17.245 5.927 -4.018 1.00 1.00 H new ATOM 310 N ARG A 20 -13.928 1.967 -5.985 1.00 1.00 N ATOM 311 CA ARG A 20 -12.552 1.477 -6.151 1.00 1.00 C ATOM 312 C ARG A 20 -11.559 2.629 -6.314 1.00 1.00 C ATOM 313 O ARG A 20 -11.904 3.691 -6.834 1.00 1.00 O ATOM 314 CB ARG A 20 -12.447 0.539 -7.371 1.00 1.00 C ATOM 315 CG ARG A 20 -12.730 1.294 -8.686 1.00 1.00 C ATOM 316 CD ARG A 20 -12.464 0.362 -9.869 1.00 1.00 C ATOM 317 NE ARG A 20 -12.944 0.959 -11.114 1.00 1.00 N ATOM 318 CZ ARG A 20 -12.356 2.027 -11.651 1.00 1.00 C ATOM 319 NH1 ARG A 20 -12.801 2.513 -12.778 1.00 1.00 N ATOM 320 NH2 ARG A 20 -11.344 2.594 -11.054 1.00 1.00 N ATOM 0 H ARG A 20 -14.643 1.360 -6.387 1.00 1.00 H new ATOM 0 HA ARG A 20 -12.300 0.925 -5.246 1.00 1.00 H new ATOM 0 HB2 ARG A 20 -11.450 0.099 -7.409 1.00 1.00 H new ATOM 0 HB3 ARG A 20 -13.154 -0.283 -7.262 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -13.764 1.640 -8.705 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -12.097 2.178 -8.755 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -11.396 0.159 -9.945 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -12.960 -0.595 -9.704 1.00 1.00 H new ATOM 0 HE ARG A 20 -13.750 0.547 -11.584 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -13.596 2.075 -13.244 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -12.354 3.331 -13.193 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -10.998 2.220 -10.170 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -10.899 3.411 -11.471 1.00 1.00 H new ATOM 334 N ARG A 21 -10.322 2.403 -5.877 1.00 1.00 N ATOM 335 CA ARG A 21 -9.279 3.423 -5.989 1.00 1.00 C ATOM 336 C ARG A 21 -8.633 3.348 -7.375 1.00 1.00 C ATOM 337 O ARG A 21 -8.639 2.292 -8.008 1.00 1.00 O ATOM 338 CB ARG A 21 -8.209 3.217 -4.894 1.00 1.00 C ATOM 339 CG ARG A 21 -8.088 1.727 -4.536 1.00 1.00 C ATOM 340 CD ARG A 21 -7.766 0.898 -5.790 1.00 1.00 C ATOM 341 NE ARG A 21 -7.123 -0.360 -5.418 1.00 1.00 N ATOM 342 CZ ARG A 21 -5.905 -0.384 -4.883 1.00 1.00 C ATOM 343 NH1 ARG A 21 -5.361 -1.524 -4.551 1.00 1.00 N ATOM 344 NH2 ARG A 21 -5.248 0.729 -4.697 1.00 1.00 N ATOM 0 H ARG A 21 -10.018 1.530 -5.445 1.00 1.00 H new ATOM 0 HA ARG A 21 -9.728 4.407 -5.855 1.00 1.00 H new ATOM 0 HB2 ARG A 21 -7.247 3.593 -5.242 1.00 1.00 H new ATOM 0 HB3 ARG A 21 -8.474 3.791 -4.006 1.00 1.00 H new ATOM 0 HG2 ARG A 21 -7.305 1.588 -3.790 1.00 1.00 H new ATOM 0 HG3 ARG A 21 -9.019 1.377 -4.090 1.00 1.00 H new ATOM 0 HD2 ARG A 21 -8.682 0.695 -6.345 1.00 1.00 H new ATOM 0 HD3 ARG A 21 -7.112 1.466 -6.451 1.00 1.00 H new ATOM 0 HE ARG A 21 -7.618 -1.238 -5.572 1.00 1.00 H new ATOM 0 HH11 ARG A 21 -5.870 -2.395 -4.702 1.00 1.00 H new ATOM 0 HH12 ARG A 21 -4.427 -1.543 -4.141 1.00 1.00 H new ATOM 0 HH21 ARG A 21 -5.668 1.620 -4.962 1.00 1.00 H new ATOM 0 HH22 ARG A 21 -4.314 0.708 -4.287 1.00 1.00 H new ATOM 358 N PRO A 22 -8.073 4.428 -7.861 1.00 1.00 N ATOM 359 CA PRO A 22 -7.416 4.434 -9.197 1.00 1.00 C ATOM 360 C PRO A 22 -6.095 3.675 -9.154 1.00 1.00 C ATOM 361 O PRO A 22 -5.316 3.825 -8.213 1.00 1.00 O ATOM 362 CB PRO A 22 -7.208 5.927 -9.485 1.00 1.00 C ATOM 363 CG PRO A 22 -7.074 6.552 -8.136 1.00 1.00 C ATOM 364 CD PRO A 22 -7.994 5.750 -7.209 1.00 1.00 C ATOM 0 HA PRO A 22 -8.004 3.940 -9.971 1.00 1.00 H new ATOM 0 HB2 PRO A 22 -6.317 6.094 -10.090 1.00 1.00 H new ATOM 0 HB3 PRO A 22 -8.050 6.346 -10.035 1.00 1.00 H new ATOM 0 HG2 PRO A 22 -6.041 6.515 -7.789 1.00 1.00 H new ATOM 0 HG3 PRO A 22 -7.364 7.602 -8.161 1.00 1.00 H new ATOM 0 HD2 PRO A 22 -7.584 5.677 -6.202 1.00 1.00 H new ATOM 0 HD3 PRO A 22 -8.977 6.213 -7.120 1.00 1.00 H new ATOM 372 N GLY A 23 -5.845 2.862 -10.170 1.00 1.00 N ATOM 373 CA GLY A 23 -4.606 2.090 -10.214 1.00 1.00 C ATOM 374 C GLY A 23 -3.410 3.018 -10.371 1.00 1.00 C ATOM 375 O GLY A 23 -3.343 3.801 -11.319 1.00 1.00 O ATOM 0 H GLY A 23 -6.470 2.719 -10.964 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -4.502 1.504 -9.301 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -4.639 1.384 -11.044 1.00 1.00 H new ATOM 379 N LEU A 24 -2.468 2.930 -9.438 1.00 1.00 N ATOM 380 CA LEU A 24 -1.283 3.774 -9.491 1.00 1.00 C ATOM 381 C LEU A 24 -0.264 3.337 -8.445 1.00 1.00 C ATOM 382 O LEU A 24 0.283 4.164 -7.714 1.00 1.00 O ATOM 383 CB LEU A 24 -1.675 5.233 -9.237 1.00 1.00 C ATOM 384 CG LEU A 24 -0.531 6.183 -9.662 1.00 1.00 C ATOM 385 CD1 LEU A 24 -0.663 6.544 -11.148 1.00 1.00 C ATOM 386 CD2 LEU A 24 -0.596 7.473 -8.835 1.00 1.00 C ATOM 0 H LEU A 24 -2.502 2.290 -8.645 1.00 1.00 H new ATOM 0 HA LEU A 24 -0.836 3.678 -10.481 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -2.581 5.474 -9.793 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -1.901 5.376 -8.180 1.00 1.00 H new ATOM 0 HG LEU A 24 0.420 5.677 -9.493 1.00 1.00 H new ATOM 0 HD11 LEU A 24 0.149 7.213 -11.433 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -0.613 5.636 -11.749 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -1.619 7.040 -11.319 1.00 1.00 H new ATOM 0 HD21 LEU A 24 0.211 8.140 -9.137 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -1.554 7.965 -9.002 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -0.491 7.233 -7.777 1.00 1.00 H new ATOM 398 N THR A 25 -0.006 2.034 -8.387 1.00 1.00 N ATOM 399 CA THR A 25 0.963 1.486 -7.431 1.00 1.00 C ATOM 400 C THR A 25 2.012 0.668 -8.171 1.00 1.00 C ATOM 401 O THR A 25 3.115 1.153 -8.423 1.00 1.00 O ATOM 402 CB THR A 25 0.260 0.589 -6.396 1.00 1.00 C ATOM 403 OG1 THR A 25 -0.460 -0.430 -7.074 1.00 1.00 O ATOM 404 CG2 THR A 25 -0.714 1.402 -5.521 1.00 1.00 C ATOM 0 H THR A 25 -0.450 1.337 -8.986 1.00 1.00 H new ATOM 0 HA THR A 25 1.440 2.318 -6.913 1.00 1.00 H new ATOM 0 HB THR A 25 1.020 0.152 -5.748 1.00 1.00 H new ATOM 0 HG1 THR A 25 -0.908 -1.005 -6.419 1.00 1.00 H new ATOM 0 HG21 THR A 25 -1.195 0.740 -4.800 1.00 1.00 H new ATOM 0 HG22 THR A 25 -0.164 2.179 -4.990 1.00 1.00 H new ATOM 0 HG23 THR A 25 -1.473 1.863 -6.153 1.00 1.00 H new ATOM 412 N ARG A 26 1.656 -0.570 -8.517 1.00 1.00 N ATOM 413 CA ARG A 26 2.565 -1.472 -9.232 1.00 1.00 C ATOM 414 C ARG A 26 4.018 -1.212 -8.839 1.00 1.00 C ATOM 415 O ARG A 26 4.816 -0.759 -9.656 1.00 1.00 O ATOM 416 CB ARG A 26 2.401 -1.310 -10.750 1.00 1.00 C ATOM 417 CG ARG A 26 2.336 0.175 -11.117 1.00 1.00 C ATOM 418 CD ARG A 26 2.288 0.320 -12.640 1.00 1.00 C ATOM 419 NE ARG A 26 3.519 -0.189 -13.232 1.00 1.00 N ATOM 420 CZ ARG A 26 4.617 0.559 -13.286 1.00 1.00 C ATOM 421 NH1 ARG A 26 5.707 0.083 -13.822 1.00 1.00 N ATOM 422 NH2 ARG A 26 4.605 1.769 -12.799 1.00 1.00 N ATOM 0 H ARG A 26 0.742 -0.974 -8.313 1.00 1.00 H new ATOM 0 HA ARG A 26 2.307 -2.494 -8.952 1.00 1.00 H new ATOM 0 HB2 ARG A 26 3.236 -1.784 -11.266 1.00 1.00 H new ATOM 0 HB3 ARG A 26 1.493 -1.815 -11.081 1.00 1.00 H new ATOM 0 HG2 ARG A 26 1.454 0.634 -10.669 1.00 1.00 H new ATOM 0 HG3 ARG A 26 3.205 0.698 -10.718 1.00 1.00 H new ATOM 0 HD2 ARG A 26 1.432 -0.225 -13.038 1.00 1.00 H new ATOM 0 HD3 ARG A 26 2.152 1.368 -12.909 1.00 1.00 H new ATOM 0 HE ARG A 26 3.538 -1.136 -13.611 1.00 1.00 H new ATOM 0 HH11 ARG A 26 5.718 -0.864 -14.200 1.00 1.00 H new ATOM 0 HH12 ARG A 26 6.548 0.658 -13.863 1.00 1.00 H new ATOM 0 HH21 ARG A 26 3.754 2.141 -12.377 1.00 1.00 H new ATOM 0 HH22 ARG A 26 5.447 2.344 -12.840 1.00 1.00 H new ATOM 436 N LYS A 27 4.339 -1.488 -7.580 1.00 1.00 N ATOM 437 CA LYS A 27 5.686 -1.268 -7.074 1.00 1.00 C ATOM 438 C LYS A 27 6.048 0.218 -7.225 1.00 1.00 C ATOM 439 O LYS A 27 5.497 0.902 -8.086 1.00 1.00 O ATOM 440 CB LYS A 27 6.674 -2.203 -7.826 1.00 1.00 C ATOM 441 CG LYS A 27 7.663 -1.419 -8.710 1.00 1.00 C ATOM 442 CD LYS A 27 8.508 -2.401 -9.543 1.00 1.00 C ATOM 443 CE LYS A 27 7.796 -2.724 -10.862 1.00 1.00 C ATOM 444 NZ LYS A 27 7.697 -1.487 -11.689 1.00 1.00 N ATOM 0 H LYS A 27 3.685 -1.864 -6.893 1.00 1.00 H new ATOM 0 HA LYS A 27 5.748 -1.512 -6.014 1.00 1.00 H new ATOM 0 HB2 LYS A 27 7.230 -2.798 -7.102 1.00 1.00 H new ATOM 0 HB3 LYS A 27 6.110 -2.900 -8.446 1.00 1.00 H new ATOM 0 HG2 LYS A 27 7.119 -0.743 -9.369 1.00 1.00 H new ATOM 0 HG3 LYS A 27 8.312 -0.803 -8.088 1.00 1.00 H new ATOM 0 HD2 LYS A 27 9.487 -1.968 -9.746 1.00 1.00 H new ATOM 0 HD3 LYS A 27 8.676 -3.318 -8.978 1.00 1.00 H new ATOM 0 HE2 LYS A 27 8.344 -3.494 -11.405 1.00 1.00 H new ATOM 0 HE3 LYS A 27 6.801 -3.122 -10.663 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 7.571 -1.747 -12.688 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 6.883 -0.922 -11.373 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 8.568 -0.928 -11.584 1.00 1.00 H new ATOM 458 N PRO A 28 6.944 0.729 -6.416 1.00 1.00 N ATOM 459 CA PRO A 28 7.349 2.164 -6.488 1.00 1.00 C ATOM 460 C PRO A 28 8.135 2.478 -7.764 1.00 1.00 C ATOM 461 O PRO A 28 8.918 3.423 -7.783 1.00 1.00 O ATOM 462 CB PRO A 28 8.212 2.367 -5.231 1.00 1.00 C ATOM 463 CG PRO A 28 8.739 1.008 -4.897 1.00 1.00 C ATOM 464 CD PRO A 28 7.669 0.010 -5.350 1.00 1.00 C ATOM 0 HA PRO A 28 6.489 2.833 -6.522 1.00 1.00 H new ATOM 0 HB2 PRO A 28 9.024 3.069 -5.419 1.00 1.00 H new ATOM 0 HB3 PRO A 28 7.622 2.774 -4.410 1.00 1.00 H new ATOM 0 HG2 PRO A 28 9.685 0.822 -5.406 1.00 1.00 H new ATOM 0 HG3 PRO A 28 8.929 0.916 -3.828 1.00 1.00 H new ATOM 0 HD2 PRO A 28 8.115 -0.913 -5.722 1.00 1.00 H new ATOM 0 HD3 PRO A 28 7.005 -0.264 -4.530 1.00 1.00 H new ATOM 472 N TYR A 29 7.908 1.675 -8.813 1.00 1.00 N ATOM 473 CA TYR A 29 8.589 1.844 -10.113 1.00 1.00 C ATOM 474 C TYR A 29 10.098 2.007 -9.941 1.00 1.00 C ATOM 475 O TYR A 29 10.557 2.856 -9.181 1.00 1.00 O ATOM 476 CB TYR A 29 8.012 3.043 -10.886 1.00 1.00 C ATOM 477 CG TYR A 29 7.899 4.256 -9.993 1.00 1.00 C ATOM 478 CD1 TYR A 29 8.995 5.111 -9.820 1.00 1.00 C ATOM 479 CD2 TYR A 29 6.693 4.528 -9.335 1.00 1.00 C ATOM 480 CE1 TYR A 29 8.888 6.233 -8.991 1.00 1.00 C ATOM 481 CE2 TYR A 29 6.585 5.651 -8.505 1.00 1.00 C ATOM 482 CZ TYR A 29 7.683 6.503 -8.334 1.00 1.00 C ATOM 483 OH TYR A 29 7.576 7.608 -7.515 1.00 1.00 O ATOM 0 H TYR A 29 7.252 0.894 -8.789 1.00 1.00 H new ATOM 0 HA TYR A 29 8.410 0.937 -10.690 1.00 1.00 H new ATOM 0 HB2 TYR A 29 8.651 3.273 -11.739 1.00 1.00 H new ATOM 0 HB3 TYR A 29 7.030 2.786 -11.283 1.00 1.00 H new ATOM 0 HD1 TYR A 29 9.925 4.904 -10.328 1.00 1.00 H new ATOM 0 HD2 TYR A 29 5.846 3.871 -9.468 1.00 1.00 H new ATOM 0 HE1 TYR A 29 9.735 6.890 -8.858 1.00 1.00 H new ATOM 0 HE2 TYR A 29 5.655 5.860 -7.997 1.00 1.00 H new ATOM 0 HH TYR A 29 6.673 7.649 -7.137 1.00 1.00 H new ATOM 493 N GLN A 30 10.868 1.166 -10.656 1.00 1.00 N ATOM 494 CA GLN A 30 12.347 1.193 -10.587 1.00 1.00 C ATOM 495 C GLN A 30 12.816 1.714 -9.223 1.00 1.00 C ATOM 496 O GLN A 30 13.237 2.864 -9.095 1.00 1.00 O ATOM 497 CB GLN A 30 12.940 2.045 -11.742 1.00 1.00 C ATOM 498 CG GLN A 30 12.641 3.555 -11.556 1.00 1.00 C ATOM 499 CD GLN A 30 12.346 4.232 -12.896 1.00 1.00 C ATOM 500 OE1 GLN A 30 11.807 3.606 -13.810 1.00 1.00 O ATOM 501 NE2 GLN A 30 12.664 5.488 -13.065 1.00 1.00 N ATOM 0 H GLN A 30 10.494 0.459 -11.289 1.00 1.00 H new ATOM 0 HA GLN A 30 12.712 0.172 -10.703 1.00 1.00 H new ATOM 0 HB2 GLN A 30 14.018 1.891 -11.791 1.00 1.00 H new ATOM 0 HB3 GLN A 30 12.527 1.707 -12.692 1.00 1.00 H new ATOM 0 HG2 GLN A 30 11.789 3.680 -10.888 1.00 1.00 H new ATOM 0 HG3 GLN A 30 13.493 4.041 -11.080 1.00 1.00 H new ATOM 0 HE21 GLN A 30 13.110 6.007 -12.309 1.00 1.00 H new ATOM 0 HE22 GLN A 30 12.466 5.949 -13.953 1.00 1.00 H new ATOM 510 N PRO A 31 12.708 0.898 -8.200 1.00 1.00 N ATOM 511 CA PRO A 31 13.086 1.293 -6.808 1.00 1.00 C ATOM 512 C PRO A 31 14.466 1.937 -6.712 1.00 1.00 C ATOM 513 O PRO A 31 14.631 2.953 -6.047 1.00 1.00 O ATOM 514 CB PRO A 31 13.047 -0.036 -6.036 1.00 1.00 C ATOM 515 CG PRO A 31 12.080 -0.894 -6.786 1.00 1.00 C ATOM 516 CD PRO A 31 12.210 -0.490 -8.256 1.00 1.00 C ATOM 0 HA PRO A 31 12.412 2.054 -6.414 1.00 1.00 H new ATOM 0 HB2 PRO A 31 14.034 -0.497 -5.995 1.00 1.00 H new ATOM 0 HB3 PRO A 31 12.723 0.116 -5.006 1.00 1.00 H new ATOM 0 HG2 PRO A 31 12.309 -1.951 -6.650 1.00 1.00 H new ATOM 0 HG3 PRO A 31 11.062 -0.740 -6.428 1.00 1.00 H new ATOM 0 HD2 PRO A 31 12.902 -1.141 -8.790 1.00 1.00 H new ATOM 0 HD3 PRO A 31 11.252 -0.550 -8.773 1.00 1.00 H new ATOM 524 N TYR A 32 15.437 1.338 -7.382 1.00 1.00 N ATOM 525 CA TYR A 32 16.814 1.854 -7.371 1.00 1.00 C ATOM 526 C TYR A 32 17.283 2.152 -5.937 1.00 1.00 C ATOM 527 O TYR A 32 16.791 3.067 -5.276 1.00 1.00 O ATOM 528 CB TYR A 32 16.913 3.108 -8.277 1.00 1.00 C ATOM 529 CG TYR A 32 16.695 4.391 -7.492 1.00 1.00 C ATOM 530 CD1 TYR A 32 15.433 4.994 -7.462 1.00 1.00 C ATOM 531 CD2 TYR A 32 17.765 4.972 -6.799 1.00 1.00 C ATOM 532 CE1 TYR A 32 15.240 6.180 -6.739 1.00 1.00 C ATOM 533 CE2 TYR A 32 17.573 6.157 -6.077 1.00 1.00 C ATOM 534 CZ TYR A 32 16.311 6.760 -6.046 1.00 1.00 C ATOM 535 OH TYR A 32 16.123 7.929 -5.336 1.00 1.00 O ATOM 0 H TYR A 32 15.307 0.495 -7.942 1.00 1.00 H new ATOM 0 HA TYR A 32 17.480 1.089 -7.771 1.00 1.00 H new ATOM 0 HB2 TYR A 32 17.893 3.136 -8.753 1.00 1.00 H new ATOM 0 HB3 TYR A 32 16.173 3.040 -9.074 1.00 1.00 H new ATOM 0 HD1 TYR A 32 14.608 4.546 -7.996 1.00 1.00 H new ATOM 0 HD2 TYR A 32 18.739 4.506 -6.821 1.00 1.00 H new ATOM 0 HE1 TYR A 32 14.266 6.646 -6.716 1.00 1.00 H new ATOM 0 HE2 TYR A 32 18.399 6.605 -5.544 1.00 1.00 H new ATOM 0 HH TYR A 32 16.967 8.195 -4.914 1.00 1.00 H new ATOM 545 N ALA A 33 18.246 1.372 -5.459 1.00 1.00 N ATOM 546 CA ALA A 33 18.771 1.567 -4.109 1.00 1.00 C ATOM 547 C ALA A 33 20.171 0.969 -3.977 1.00 1.00 C ATOM 548 O ALA A 33 20.369 -0.002 -3.248 1.00 1.00 O ATOM 549 CB ALA A 33 17.843 0.909 -3.086 1.00 1.00 C ATOM 0 H ALA A 33 18.676 0.606 -5.978 1.00 1.00 H new ATOM 0 HA ALA A 33 18.827 2.639 -3.920 1.00 1.00 H new ATOM 0 HB1 ALA A 33 18.242 1.059 -2.083 1.00 1.00 H new ATOM 0 HB2 ALA A 33 16.852 1.357 -3.153 1.00 1.00 H new ATOM 0 HB3 ALA A 33 17.773 -0.159 -3.292 1.00 1.00 H new ATOM 555 N PRO A 34 21.139 1.523 -4.663 1.00 1.00 N ATOM 556 CA PRO A 34 22.545 1.018 -4.607 1.00 1.00 C ATOM 557 C PRO A 34 23.052 0.892 -3.171 1.00 1.00 C ATOM 558 O PRO A 34 23.772 1.758 -2.671 1.00 1.00 O ATOM 559 CB PRO A 34 23.337 2.069 -5.399 1.00 1.00 C ATOM 560 CG PRO A 34 22.336 2.685 -6.324 1.00 1.00 C ATOM 561 CD PRO A 34 21.011 2.679 -5.565 1.00 1.00 C ATOM 0 HA PRO A 34 22.644 0.014 -5.020 1.00 1.00 H new ATOM 0 HB2 PRO A 34 23.775 2.816 -4.737 1.00 1.00 H new ATOM 0 HB3 PRO A 34 24.158 1.612 -5.952 1.00 1.00 H new ATOM 0 HG2 PRO A 34 22.627 3.700 -6.595 1.00 1.00 H new ATOM 0 HG3 PRO A 34 22.258 2.117 -7.251 1.00 1.00 H new ATOM 0 HD2 PRO A 34 20.861 3.606 -5.011 1.00 1.00 H new ATOM 0 HD3 PRO A 34 20.162 2.570 -6.240 1.00 1.00 H new ATOM 569 N ALA A 35 22.674 -0.201 -2.517 1.00 1.00 N ATOM 570 CA ALA A 35 23.103 -0.442 -1.133 1.00 1.00 C ATOM 571 C ALA A 35 24.502 -1.050 -1.112 1.00 1.00 C ATOM 572 O ALA A 35 25.453 -0.361 -0.745 1.00 1.00 O ATOM 573 CB ALA A 35 22.119 -1.352 -0.371 1.00 1.00 C ATOM 0 H ALA A 35 22.079 -0.929 -2.912 1.00 1.00 H new ATOM 0 HA ALA A 35 23.118 0.522 -0.625 1.00 1.00 H new ATOM 0 HB1 ALA A 35 22.477 -1.503 0.648 1.00 1.00 H new ATOM 0 HB2 ALA A 35 21.136 -0.883 -0.344 1.00 1.00 H new ATOM 0 HB3 ALA A 35 22.048 -2.315 -0.877 1.00 1.00 H new ATOM 579 N ARG A 36 24.608 -2.337 -1.506 1.00 1.00 N ATOM 580 CA ARG A 36 25.896 -3.069 -1.542 1.00 1.00 C ATOM 581 C ARG A 36 27.028 -2.285 -0.878 1.00 1.00 C ATOM 582 O ARG A 36 28.034 -1.968 -1.510 1.00 1.00 O ATOM 583 CB ARG A 36 26.292 -3.432 -2.997 1.00 1.00 C ATOM 584 CG ARG A 36 26.004 -2.278 -3.989 1.00 1.00 C ATOM 585 CD ARG A 36 27.107 -1.212 -3.936 1.00 1.00 C ATOM 586 NE ARG A 36 26.899 -0.340 -2.792 1.00 1.00 N ATOM 587 CZ ARG A 36 27.462 0.865 -2.733 1.00 1.00 C ATOM 588 NH1 ARG A 36 27.295 1.620 -1.682 1.00 1.00 N ATOM 589 NH2 ARG A 36 28.180 1.294 -3.735 1.00 1.00 N ATOM 0 H ARG A 36 23.810 -2.896 -1.807 1.00 1.00 H new ATOM 0 HA ARG A 36 25.746 -3.986 -0.973 1.00 1.00 H new ATOM 0 HB2 ARG A 36 27.352 -3.682 -3.031 1.00 1.00 H new ATOM 0 HB3 ARG A 36 25.745 -4.322 -3.309 1.00 1.00 H new ATOM 0 HG2 ARG A 36 25.927 -2.676 -5.001 1.00 1.00 H new ATOM 0 HG3 ARG A 36 25.043 -1.822 -3.752 1.00 1.00 H new ATOM 0 HD2 ARG A 36 28.084 -1.690 -3.866 1.00 1.00 H new ATOM 0 HD3 ARG A 36 27.103 -0.627 -4.856 1.00 1.00 H new ATOM 0 HE ARG A 36 26.311 -0.657 -2.021 1.00 1.00 H new ATOM 0 HH11 ARG A 36 26.731 1.288 -0.900 1.00 1.00 H new ATOM 0 HH12 ARG A 36 27.729 2.542 -1.642 1.00 1.00 H new ATOM 0 HH21 ARG A 36 28.308 0.707 -4.559 1.00 1.00 H new ATOM 0 HH22 ARG A 36 28.613 2.217 -3.694 1.00 1.00 H new ATOM 603 N ASP A 37 26.835 -1.975 0.405 1.00 1.00 N ATOM 604 CA ASP A 37 27.822 -1.207 1.175 1.00 1.00 C ATOM 605 C ASP A 37 29.245 -1.508 0.726 1.00 1.00 C ATOM 606 O ASP A 37 29.747 -0.908 -0.223 1.00 1.00 O ATOM 607 CB ASP A 37 27.683 -1.512 2.674 1.00 1.00 C ATOM 608 CG ASP A 37 28.725 -0.724 3.460 1.00 1.00 C ATOM 609 OD1 ASP A 37 29.564 -1.347 4.090 1.00 1.00 O ATOM 610 OD2 ASP A 37 28.667 0.494 3.422 1.00 1.00 O ATOM 0 H ASP A 37 26.006 -2.243 0.935 1.00 1.00 H new ATOM 0 HA ASP A 37 27.624 -0.150 0.995 1.00 1.00 H new ATOM 0 HB2 ASP A 37 26.682 -1.251 3.016 1.00 1.00 H new ATOM 0 HB3 ASP A 37 27.812 -2.580 2.851 1.00 1.00 H new ATOM 615 N PHE A 38 29.886 -2.440 1.408 1.00 1.00 N ATOM 616 CA PHE A 38 31.259 -2.821 1.068 1.00 1.00 C ATOM 617 C PHE A 38 31.748 -3.941 1.989 1.00 1.00 C ATOM 618 O PHE A 38 32.953 -4.129 2.160 1.00 1.00 O ATOM 619 CB PHE A 38 32.206 -1.588 1.174 1.00 1.00 C ATOM 620 CG PHE A 38 33.137 -1.526 -0.022 1.00 1.00 C ATOM 621 CD1 PHE A 38 32.840 -0.679 -1.098 1.00 1.00 C ATOM 622 CD2 PHE A 38 34.292 -2.320 -0.056 1.00 1.00 C ATOM 623 CE1 PHE A 38 33.694 -0.625 -2.205 1.00 1.00 C ATOM 624 CE2 PHE A 38 35.147 -2.264 -1.165 1.00 1.00 C ATOM 625 CZ PHE A 38 34.847 -1.417 -2.239 1.00 1.00 C ATOM 0 H PHE A 38 29.487 -2.949 2.197 1.00 1.00 H new ATOM 0 HA PHE A 38 31.270 -3.185 0.041 1.00 1.00 H new ATOM 0 HB2 PHE A 38 31.616 -0.673 1.230 1.00 1.00 H new ATOM 0 HB3 PHE A 38 32.789 -1.648 2.093 1.00 1.00 H new ATOM 0 HD1 PHE A 38 31.951 -0.067 -1.073 1.00 1.00 H new ATOM 0 HD2 PHE A 38 34.523 -2.974 0.772 1.00 1.00 H new ATOM 0 HE1 PHE A 38 33.463 0.028 -3.034 1.00 1.00 H new ATOM 0 HE2 PHE A 38 36.038 -2.874 -1.191 1.00 1.00 H new ATOM 0 HZ PHE A 38 35.506 -1.375 -3.094 1.00 1.00 H new ATOM 635 N ALA A 39 30.810 -4.671 2.582 1.00 1.00 N ATOM 636 CA ALA A 39 31.164 -5.764 3.491 1.00 1.00 C ATOM 637 C ALA A 39 32.041 -5.236 4.621 1.00 1.00 C ATOM 638 O ALA A 39 33.099 -5.789 4.921 1.00 1.00 O ATOM 639 CB ALA A 39 31.899 -6.872 2.734 1.00 1.00 C ATOM 0 H ALA A 39 29.808 -4.531 2.454 1.00 1.00 H new ATOM 0 HA ALA A 39 30.248 -6.178 3.912 1.00 1.00 H new ATOM 0 HB1 ALA A 39 32.155 -7.676 3.424 1.00 1.00 H new ATOM 0 HB2 ALA A 39 31.256 -7.262 1.945 1.00 1.00 H new ATOM 0 HB3 ALA A 39 32.811 -6.469 2.293 1.00 1.00 H new ATOM 645 N ALA A 40 31.574 -4.162 5.239 1.00 1.00 N ATOM 646 CA ALA A 40 32.291 -3.530 6.349 1.00 1.00 C ATOM 647 C ALA A 40 33.796 -3.481 6.082 1.00 1.00 C ATOM 648 O ALA A 40 34.602 -3.674 6.994 1.00 1.00 O ATOM 649 CB ALA A 40 32.019 -4.295 7.648 1.00 1.00 C ATOM 0 H ALA A 40 30.697 -3.704 4.993 1.00 1.00 H new ATOM 0 HA ALA A 40 31.930 -2.506 6.445 1.00 1.00 H new ATOM 0 HB1 ALA A 40 32.555 -3.820 8.469 1.00 1.00 H new ATOM 0 HB2 ALA A 40 30.950 -4.285 7.859 1.00 1.00 H new ATOM 0 HB3 ALA A 40 32.358 -5.325 7.541 1.00 1.00 H new ATOM 655 N TYR A 41 34.168 -3.211 4.833 1.00 1.00 N ATOM 656 CA TYR A 41 35.589 -3.129 4.457 1.00 1.00 C ATOM 657 C TYR A 41 36.382 -4.272 5.082 1.00 1.00 C ATOM 658 O TYR A 41 37.610 -4.236 5.135 1.00 1.00 O ATOM 659 CB TYR A 41 36.170 -1.789 4.917 1.00 1.00 C ATOM 660 CG TYR A 41 37.601 -1.669 4.442 1.00 1.00 C ATOM 661 CD1 TYR A 41 37.870 -1.398 3.095 1.00 1.00 C ATOM 662 CD2 TYR A 41 38.657 -1.826 5.348 1.00 1.00 C ATOM 663 CE1 TYR A 41 39.194 -1.284 2.653 1.00 1.00 C ATOM 664 CE2 TYR A 41 39.982 -1.712 4.906 1.00 1.00 C ATOM 665 CZ TYR A 41 40.251 -1.441 3.558 1.00 1.00 C ATOM 666 OH TYR A 41 41.554 -1.328 3.122 1.00 1.00 O ATOM 0 H TYR A 41 33.517 -3.046 4.066 1.00 1.00 H new ATOM 0 HA TYR A 41 35.663 -3.208 3.372 1.00 1.00 H new ATOM 0 HB2 TYR A 41 35.574 -0.967 4.520 1.00 1.00 H new ATOM 0 HB3 TYR A 41 36.129 -1.717 6.004 1.00 1.00 H new ATOM 0 HD1 TYR A 41 37.056 -1.277 2.396 1.00 1.00 H new ATOM 0 HD2 TYR A 41 38.450 -2.035 6.387 1.00 1.00 H new ATOM 0 HE1 TYR A 41 39.400 -1.075 1.614 1.00 1.00 H new ATOM 0 HE2 TYR A 41 40.796 -1.833 5.605 1.00 1.00 H new ATOM 0 HH TYR A 41 42.164 -1.463 3.877 1.00 1.00 H new ATOM 676 N ARG A 42 35.665 -5.289 5.553 1.00 1.00 N ATOM 677 CA ARG A 42 36.313 -6.452 6.179 1.00 1.00 C ATOM 678 C ARG A 42 37.548 -6.856 5.361 1.00 1.00 C ATOM 679 O ARG A 42 37.620 -6.567 4.165 1.00 1.00 O ATOM 680 CB ARG A 42 35.332 -7.655 6.276 1.00 1.00 C ATOM 681 CG ARG A 42 34.590 -7.632 7.624 1.00 1.00 C ATOM 682 CD ARG A 42 33.424 -8.624 7.583 1.00 1.00 C ATOM 683 NE ARG A 42 32.862 -8.793 8.917 1.00 1.00 N ATOM 684 CZ ARG A 42 33.533 -9.435 9.868 1.00 1.00 C ATOM 685 NH1 ARG A 42 33.013 -9.569 11.059 1.00 1.00 N ATOM 686 NH2 ARG A 42 34.712 -9.931 9.612 1.00 1.00 N ATOM 0 H ARG A 42 34.647 -5.338 5.517 1.00 1.00 H new ATOM 0 HA ARG A 42 36.614 -6.175 7.189 1.00 1.00 H new ATOM 0 HB2 ARG A 42 34.614 -7.614 5.457 1.00 1.00 H new ATOM 0 HB3 ARG A 42 35.882 -8.590 6.172 1.00 1.00 H new ATOM 0 HG2 ARG A 42 35.274 -7.892 8.432 1.00 1.00 H new ATOM 0 HG3 ARG A 42 34.220 -6.628 7.830 1.00 1.00 H new ATOM 0 HD2 ARG A 42 32.655 -8.265 6.899 1.00 1.00 H new ATOM 0 HD3 ARG A 42 33.768 -9.585 7.200 1.00 1.00 H new ATOM 0 HE ARG A 42 31.939 -8.412 9.124 1.00 1.00 H new ATOM 0 HH11 ARG A 42 32.091 -9.181 11.260 1.00 1.00 H new ATOM 0 HH12 ARG A 42 33.529 -10.062 11.788 1.00 1.00 H new ATOM 0 HH21 ARG A 42 35.119 -9.826 8.682 1.00 1.00 H new ATOM 0 HH22 ARG A 42 35.227 -10.424 10.341 1.00 1.00 H new ATOM 700 N PRO A 43 38.512 -7.513 5.966 1.00 1.00 N ATOM 701 CA PRO A 43 39.747 -7.951 5.257 1.00 1.00 C ATOM 702 C PRO A 43 39.474 -8.368 3.813 1.00 1.00 C ATOM 703 CB PRO A 43 40.209 -9.135 6.099 1.00 1.00 C ATOM 704 CG PRO A 43 39.831 -8.765 7.498 1.00 1.00 C ATOM 705 CD PRO A 43 38.549 -7.918 7.390 1.00 1.00 C ATOM 706 OXT PRO A 43 39.951 -7.686 2.920 1.00 1.00 O ATOM 0 HA PRO A 43 40.488 -7.156 5.170 1.00 1.00 H new ATOM 0 HB2 PRO A 43 39.722 -10.059 5.787 1.00 1.00 H new ATOM 0 HB3 PRO A 43 41.283 -9.294 6.006 1.00 1.00 H new ATOM 0 HG2 PRO A 43 39.659 -9.655 8.103 1.00 1.00 H new ATOM 0 HG3 PRO A 43 40.630 -8.202 7.980 1.00 1.00 H new ATOM 0 HD2 PRO A 43 37.665 -8.493 7.665 1.00 1.00 H new ATOM 0 HD3 PRO A 43 38.585 -7.052 8.051 1.00 1.00 H new TER 714 PRO A 43