USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 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 :FLIP amide:sc= -2.79! C(o=-8.1!,f=-4.1!) USER MOD Set 1.2: A 17 MET CE :methyl 156:sc= -1.35 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -28:sc= 1.11 USER MOD Single : A 3 ASN :FLIP amide:sc= -0.756 F(o=-5.2!,f=-0.76) USER MOD Single : A 4 SER OG : rot 8:sc= 0.26! USER MOD Single : A 7 ASN : amide:sc= -0.97 K(o=-0.97,f=-9.4!) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 12 SER OG : rot -65:sc= 1.14 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl -166:sc=-0.00774 (180deg=-0.216) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.84 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0498 USER MOD Single : A 27 LYS NZ :NH3+ -117:sc= -8.45! (180deg=-11.6!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -2.41! C(o=-2.4!,f=-2.7!) 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 -39.698 5.326 -4.760 1.00 1.00 N ATOM 2 CA GLY A 1 -39.309 3.932 -4.409 1.00 1.00 C ATOM 3 C GLY A 1 -39.348 3.062 -5.661 1.00 1.00 C ATOM 4 O GLY A 1 -38.733 3.390 -6.674 1.00 1.00 O ATOM 0 H1 GLY A 1 -39.671 5.919 -3.906 1.00 1.00 H new ATOM 0 H2 GLY A 1 -39.034 5.704 -5.465 1.00 1.00 H new ATOM 0 H3 GLY A 1 -40.661 5.329 -5.154 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -38.309 3.920 -3.976 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -39.987 3.533 -3.655 1.00 1.00 H new ATOM 10 N THR A 2 -40.084 1.956 -5.582 1.00 1.00 N ATOM 11 CA THR A 2 -40.207 1.040 -6.715 1.00 1.00 C ATOM 12 C THR A 2 -38.835 0.522 -7.146 1.00 1.00 C ATOM 13 O THR A 2 -37.858 1.270 -7.166 1.00 1.00 O ATOM 14 CB THR A 2 -40.881 1.751 -7.896 1.00 1.00 C ATOM 15 OG1 THR A 2 -39.901 2.466 -8.635 1.00 1.00 O ATOM 16 CG2 THR A 2 -41.948 2.724 -7.383 1.00 1.00 C ATOM 0 H THR A 2 -40.602 1.673 -4.750 1.00 1.00 H new ATOM 0 HA THR A 2 -40.819 0.193 -6.403 1.00 1.00 H new ATOM 0 HB THR A 2 -41.357 1.009 -8.538 1.00 1.00 H new ATOM 0 HG1 THR A 2 -39.170 2.731 -8.038 1.00 1.00 H new ATOM 0 HG21 THR A 2 -42.421 3.224 -8.228 1.00 1.00 H new ATOM 0 HG22 THR A 2 -42.701 2.174 -6.819 1.00 1.00 H new ATOM 0 HG23 THR A 2 -41.482 3.467 -6.736 1.00 1.00 H new ATOM 24 N ASN A 3 -38.766 -0.762 -7.492 1.00 1.00 N ATOM 25 CA ASN A 3 -37.497 -1.352 -7.924 1.00 1.00 C ATOM 26 C ASN A 3 -37.099 -0.791 -9.292 1.00 1.00 C ATOM 27 O ASN A 3 -36.964 0.424 -9.443 1.00 1.00 O ATOM 28 CB ASN A 3 -37.606 -2.885 -7.966 1.00 1.00 C ATOM 29 CG ASN A 3 -38.061 -3.405 -6.606 1.00 1.00 C ATOM 30 OD1 ASN A 3 -39.090 -2.858 -6.019 1.00 1.00 O flip ATOM 31 ND2 ASN A 3 -37.461 -4.333 -6.063 1.00 1.00 N flip ATOM 0 H ASN A 3 -39.557 -1.405 -7.483 1.00 1.00 H new ATOM 0 HA ASN A 3 -36.720 -1.091 -7.206 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -38.314 -3.188 -8.737 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -36.642 -3.321 -8.229 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -36.657 -4.759 -6.524 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -37.768 -4.676 -5.153 1.00 1.00 H new ATOM 38 N SER A 4 -36.908 -1.656 -10.290 1.00 1.00 N ATOM 39 CA SER A 4 -36.524 -1.179 -11.620 1.00 1.00 C ATOM 40 C SER A 4 -35.397 -0.159 -11.504 1.00 1.00 C ATOM 41 O SER A 4 -35.439 0.905 -12.120 1.00 1.00 O ATOM 42 CB SER A 4 -37.730 -0.538 -12.308 1.00 1.00 C ATOM 43 OG SER A 4 -38.013 0.711 -11.694 1.00 1.00 O ATOM 0 H SER A 4 -37.010 -2.668 -10.207 1.00 1.00 H new ATOM 0 HA SER A 4 -36.178 -2.025 -12.213 1.00 1.00 H new ATOM 0 HB2 SER A 4 -37.525 -0.396 -13.369 1.00 1.00 H new ATOM 0 HB3 SER A 4 -38.596 -1.196 -12.236 1.00 1.00 H new ATOM 0 HG SER A 4 -37.297 0.935 -11.063 1.00 1.00 H new ATOM 49 N ARG A 5 -34.404 -0.485 -10.685 1.00 1.00 N ATOM 50 CA ARG A 5 -33.276 0.419 -10.462 1.00 1.00 C ATOM 51 C ARG A 5 -32.612 0.828 -11.785 1.00 1.00 C ATOM 52 O ARG A 5 -32.449 2.018 -12.036 1.00 1.00 O ATOM 53 CB ARG A 5 -32.240 -0.252 -9.556 1.00 1.00 C ATOM 54 CG ARG A 5 -32.810 -0.405 -8.139 1.00 1.00 C ATOM 55 CD ARG A 5 -31.779 -1.097 -7.247 1.00 1.00 C ATOM 56 NE ARG A 5 -32.364 -1.398 -5.944 1.00 1.00 N ATOM 57 CZ ARG A 5 -32.586 -0.439 -5.050 1.00 1.00 C ATOM 58 NH1 ARG A 5 -33.111 -0.739 -3.893 1.00 1.00 N ATOM 59 NH2 ARG A 5 -32.284 0.799 -5.329 1.00 1.00 N ATOM 0 H ARG A 5 -34.354 -1.362 -10.166 1.00 1.00 H new ATOM 0 HA ARG A 5 -33.661 1.318 -9.981 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -31.971 -1.229 -9.957 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -31.327 0.343 -9.528 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -33.063 0.573 -7.730 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -33.731 -0.987 -8.167 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -31.435 -2.016 -7.721 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -30.906 -0.457 -7.123 1.00 1.00 H new ATOM 0 HE ARG A 5 -32.607 -2.362 -5.715 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -33.350 -1.707 -3.677 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -33.282 -0.006 -3.205 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -31.877 1.033 -6.234 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -32.455 1.533 -4.642 1.00 1.00 H new ATOM 73 N ARG A 6 -32.254 -0.161 -12.620 1.00 1.00 N ATOM 74 CA ARG A 6 -31.614 0.077 -13.928 1.00 1.00 C ATOM 75 C ARG A 6 -30.489 1.123 -13.861 1.00 1.00 C ATOM 76 O ARG A 6 -30.623 2.177 -13.249 1.00 1.00 O ATOM 77 CB ARG A 6 -32.658 0.481 -14.992 1.00 1.00 C ATOM 78 CG ARG A 6 -33.328 1.817 -14.645 1.00 1.00 C ATOM 79 CD ARG A 6 -34.192 2.267 -15.824 1.00 1.00 C ATOM 80 NE ARG A 6 -35.302 1.340 -16.018 1.00 1.00 N ATOM 81 CZ ARG A 6 -36.446 1.482 -15.355 1.00 1.00 C ATOM 82 NH1 ARG A 6 -37.417 0.633 -15.544 1.00 1.00 N ATOM 83 NH2 ARG A 6 -36.597 2.468 -14.515 1.00 1.00 N ATOM 0 H ARG A 6 -32.399 -1.148 -12.409 1.00 1.00 H new ATOM 0 HA ARG A 6 -31.156 -0.868 -14.220 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -32.175 0.557 -15.966 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -33.417 -0.297 -15.072 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -33.941 1.709 -13.750 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -32.572 2.570 -14.424 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -34.575 3.271 -15.641 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -33.587 2.316 -16.730 1.00 1.00 H new ATOM 0 HE ARG A 6 -35.198 0.567 -16.676 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -37.299 -0.139 -16.200 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -38.295 0.741 -15.036 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -35.837 3.132 -14.366 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -37.475 2.576 -14.007 1.00 1.00 H new ATOM 97 N ASN A 7 -29.361 0.821 -14.504 1.00 1.00 N ATOM 98 CA ASN A 7 -28.233 1.752 -14.496 1.00 1.00 C ATOM 99 C ASN A 7 -27.865 2.108 -13.062 1.00 1.00 C ATOM 100 O ASN A 7 -28.294 3.134 -12.538 1.00 1.00 O ATOM 101 CB ASN A 7 -28.600 3.022 -15.270 1.00 1.00 C ATOM 102 CG ASN A 7 -27.409 3.986 -15.276 1.00 1.00 C ATOM 103 OD1 ASN A 7 -26.383 3.694 -14.662 1.00 1.00 O ATOM 104 ND2 ASN A 7 -27.476 5.124 -15.925 1.00 1.00 N ATOM 0 H ASN A 7 -29.205 -0.041 -15.026 1.00 1.00 H new ATOM 0 HA ASN A 7 -27.377 1.278 -14.976 1.00 1.00 H new ATOM 0 HB2 ASN A 7 -28.880 2.768 -16.292 1.00 1.00 H new ATOM 0 HB3 ASN A 7 -29.466 3.501 -14.812 1.00 1.00 H new ATOM 0 HD21 ASN A 7 -26.680 5.762 -15.919 1.00 1.00 H new ATOM 0 HD22 ASN A 7 -28.324 5.371 -16.435 1.00 1.00 H new ATOM 111 N ARG A 8 -27.080 1.245 -12.428 1.00 1.00 N ATOM 112 CA ARG A 8 -26.681 1.478 -11.037 1.00 1.00 C ATOM 113 C ARG A 8 -25.894 2.784 -10.920 1.00 1.00 C ATOM 114 O ARG A 8 -26.189 3.618 -10.063 1.00 1.00 O ATOM 115 CB ARG A 8 -25.829 0.300 -10.509 1.00 1.00 C ATOM 116 CG ARG A 8 -25.930 0.204 -8.974 1.00 1.00 C ATOM 117 CD ARG A 8 -27.189 -0.579 -8.567 1.00 1.00 C ATOM 118 NE ARG A 8 -27.195 -0.817 -7.127 1.00 1.00 N ATOM 119 CZ ARG A 8 -27.564 0.134 -6.274 1.00 1.00 C ATOM 120 NH1 ARG A 8 -27.585 -0.112 -4.992 1.00 1.00 N ATOM 121 NH2 ARG A 8 -27.899 1.313 -6.718 1.00 1.00 N ATOM 0 H ARG A 8 -26.710 0.390 -12.843 1.00 1.00 H new ATOM 0 HA ARG A 8 -27.585 1.554 -10.432 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -26.168 -0.632 -10.960 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -24.788 0.436 -10.803 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -25.043 -0.288 -8.575 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -25.961 1.204 -8.542 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -28.081 -0.022 -8.854 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -27.222 -1.529 -9.100 1.00 1.00 H new ATOM 0 HE ARG A 8 -26.911 -1.729 -6.769 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -27.318 -1.033 -4.645 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -27.868 0.617 -4.337 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -27.878 1.506 -7.719 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -28.182 2.043 -6.064 1.00 1.00 H new ATOM 135 N LEU A 9 -24.907 2.964 -11.800 1.00 1.00 N ATOM 136 CA LEU A 9 -24.088 4.181 -11.805 1.00 1.00 C ATOM 137 C LEU A 9 -23.060 4.111 -12.937 1.00 1.00 C ATOM 138 O LEU A 9 -21.923 4.537 -12.762 1.00 1.00 O ATOM 139 CB LEU A 9 -23.361 4.359 -10.442 1.00 1.00 C ATOM 140 CG LEU A 9 -23.233 5.851 -10.050 1.00 1.00 C ATOM 141 CD1 LEU A 9 -22.481 6.635 -11.136 1.00 1.00 C ATOM 142 CD2 LEU A 9 -24.623 6.477 -9.816 1.00 1.00 C ATOM 0 H LEU A 9 -24.655 2.285 -12.518 1.00 1.00 H new ATOM 0 HA LEU A 9 -24.742 5.038 -11.963 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -23.908 3.825 -9.665 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -22.369 3.911 -10.498 1.00 1.00 H new ATOM 0 HG LEU A 9 -22.665 5.906 -9.121 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -22.402 7.681 -10.841 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -21.482 6.217 -11.261 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -23.024 6.564 -12.078 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -24.508 7.526 -9.542 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -25.214 6.403 -10.729 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -25.131 5.945 -9.012 1.00 1.00 H new ATOM 154 N LEU A 10 -23.478 3.559 -14.082 1.00 1.00 N ATOM 155 CA LEU A 10 -22.603 3.405 -15.264 1.00 1.00 C ATOM 156 C LEU A 10 -21.121 3.356 -14.900 1.00 1.00 C ATOM 157 O LEU A 10 -20.511 4.370 -14.562 1.00 1.00 O ATOM 158 CB LEU A 10 -22.824 4.533 -16.284 1.00 1.00 C ATOM 159 CG LEU A 10 -22.825 5.924 -15.595 1.00 1.00 C ATOM 160 CD1 LEU A 10 -22.179 6.967 -16.519 1.00 1.00 C ATOM 161 CD2 LEU A 10 -24.263 6.365 -15.293 1.00 1.00 C ATOM 0 H LEU A 10 -24.425 3.207 -14.221 1.00 1.00 H new ATOM 0 HA LEU A 10 -22.882 2.449 -15.708 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -22.040 4.500 -17.041 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -23.772 4.379 -16.800 1.00 1.00 H new ATOM 0 HG LEU A 10 -22.260 5.847 -14.666 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -22.184 7.940 -16.028 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -21.152 6.675 -16.736 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -22.743 7.027 -17.450 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -24.250 7.342 -14.810 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -24.827 6.428 -16.223 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -24.735 5.639 -14.631 1.00 1.00 H new ATOM 173 N GLN A 11 -20.538 2.175 -15.001 1.00 1.00 N ATOM 174 CA GLN A 11 -19.121 2.015 -14.697 1.00 1.00 C ATOM 175 C GLN A 11 -18.881 2.269 -13.207 1.00 1.00 C ATOM 176 O GLN A 11 -19.390 3.230 -12.630 1.00 1.00 O ATOM 177 CB GLN A 11 -18.279 2.965 -15.603 1.00 1.00 C ATOM 178 CG GLN A 11 -17.488 4.002 -14.786 1.00 1.00 C ATOM 179 CD GLN A 11 -16.701 4.914 -15.723 1.00 1.00 C ATOM 180 OE1 GLN A 11 -16.178 4.457 -16.739 1.00 1.00 O ATOM 181 NE2 GLN A 11 -16.582 6.183 -15.442 1.00 1.00 N ATOM 0 H GLN A 11 -21.014 1.320 -15.287 1.00 1.00 H new ATOM 0 HA GLN A 11 -18.804 0.994 -14.909 1.00 1.00 H new ATOM 0 HB2 GLN A 11 -17.587 2.373 -16.202 1.00 1.00 H new ATOM 0 HB3 GLN A 11 -18.941 3.482 -16.298 1.00 1.00 H new ATOM 0 HG2 GLN A 11 -18.170 4.595 -14.177 1.00 1.00 H new ATOM 0 HG3 GLN A 11 -16.807 3.496 -14.101 1.00 1.00 H new ATOM 0 HE21 GLN A 11 -17.015 6.562 -14.600 1.00 1.00 H new ATOM 0 HE22 GLN A 11 -16.056 6.796 -16.064 1.00 1.00 H new ATOM 190 N SER A 12 -18.102 1.386 -12.609 1.00 1.00 N ATOM 191 CA SER A 12 -17.774 1.482 -11.183 1.00 1.00 C ATOM 192 C SER A 12 -19.024 1.312 -10.323 1.00 1.00 C ATOM 193 O SER A 12 -18.932 1.245 -9.097 1.00 1.00 O ATOM 194 CB SER A 12 -17.133 2.842 -10.890 1.00 1.00 C ATOM 195 OG SER A 12 -18.151 3.782 -10.572 1.00 1.00 O ATOM 0 H SER A 12 -17.679 0.588 -13.084 1.00 1.00 H new ATOM 0 HA SER A 12 -17.073 0.684 -10.938 1.00 1.00 H new ATOM 0 HB2 SER A 12 -16.431 2.755 -10.061 1.00 1.00 H new ATOM 0 HB3 SER A 12 -16.564 3.183 -11.755 1.00 1.00 H new ATOM 0 HG SER A 12 -18.717 3.930 -11.358 1.00 1.00 H new ATOM 201 N ASP A 13 -20.186 1.239 -10.971 1.00 1.00 N ATOM 202 CA ASP A 13 -21.452 1.075 -10.257 1.00 1.00 C ATOM 203 C ASP A 13 -21.495 1.960 -9.013 1.00 1.00 C ATOM 204 O ASP A 13 -20.623 2.804 -8.809 1.00 1.00 O ATOM 205 CB ASP A 13 -21.648 -0.387 -9.849 1.00 1.00 C ATOM 206 CG ASP A 13 -20.434 -0.889 -9.074 1.00 1.00 C ATOM 207 OD1 ASP A 13 -19.436 -1.196 -9.706 1.00 1.00 O ATOM 208 OD2 ASP A 13 -20.519 -0.956 -7.859 1.00 1.00 O ATOM 0 H ASP A 13 -20.277 1.291 -11.986 1.00 1.00 H new ATOM 0 HA ASP A 13 -22.256 1.374 -10.929 1.00 1.00 H new ATOM 0 HB2 ASP A 13 -22.544 -0.483 -9.236 1.00 1.00 H new ATOM 0 HB3 ASP A 13 -21.801 -1.002 -10.736 1.00 1.00 H new ATOM 213 N TYR A 14 -22.523 1.779 -8.192 1.00 1.00 N ATOM 214 CA TYR A 14 -22.668 2.574 -6.991 1.00 1.00 C ATOM 215 C TYR A 14 -21.629 2.192 -5.943 1.00 1.00 C ATOM 216 O TYR A 14 -21.604 2.781 -4.864 1.00 1.00 O ATOM 217 CB TYR A 14 -24.089 2.387 -6.439 1.00 1.00 C ATOM 218 CG TYR A 14 -24.299 3.227 -5.205 1.00 1.00 C ATOM 219 CD1 TYR A 14 -24.814 4.523 -5.320 1.00 1.00 C ATOM 220 CD2 TYR A 14 -23.982 2.708 -3.950 1.00 1.00 C ATOM 221 CE1 TYR A 14 -25.008 5.301 -4.172 1.00 1.00 C ATOM 222 CE2 TYR A 14 -24.174 3.483 -2.800 1.00 1.00 C ATOM 223 CZ TYR A 14 -24.687 4.782 -2.912 1.00 1.00 C ATOM 224 OH TYR A 14 -24.879 5.549 -1.780 1.00 1.00 O ATOM 0 H TYR A 14 -23.262 1.091 -8.340 1.00 1.00 H new ATOM 0 HA TYR A 14 -22.505 3.623 -7.238 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -24.819 2.662 -7.200 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -24.257 1.336 -6.202 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -25.061 4.922 -6.292 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -23.588 1.706 -3.865 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -25.405 6.302 -4.259 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -23.927 3.080 -1.829 1.00 1.00 H new ATOM 0 HH TYR A 14 -24.607 5.039 -0.989 1.00 1.00 H new ATOM 234 N MET A 15 -20.770 1.219 -6.279 1.00 1.00 N ATOM 235 CA MET A 15 -19.706 0.737 -5.374 1.00 1.00 C ATOM 236 C MET A 15 -19.861 1.305 -3.963 1.00 1.00 C ATOM 237 O MET A 15 -19.176 2.256 -3.586 1.00 1.00 O ATOM 238 CB MET A 15 -18.326 1.095 -5.941 1.00 1.00 C ATOM 239 CG MET A 15 -17.213 0.537 -5.038 1.00 1.00 C ATOM 240 SD MET A 15 -17.308 -1.275 -4.974 1.00 1.00 S ATOM 241 CE MET A 15 -17.698 -1.442 -3.211 1.00 1.00 C ATOM 0 H MET A 15 -20.789 0.743 -7.181 1.00 1.00 H new ATOM 0 HA MET A 15 -19.797 -0.347 -5.305 1.00 1.00 H new ATOM 0 HB2 MET A 15 -18.223 0.690 -6.948 1.00 1.00 H new ATOM 0 HB3 MET A 15 -18.229 2.178 -6.022 1.00 1.00 H new ATOM 0 HG2 MET A 15 -16.238 0.844 -5.417 1.00 1.00 H new ATOM 0 HG3 MET A 15 -17.309 0.949 -4.034 1.00 1.00 H new ATOM 0 HE1 MET A 15 -17.556 -2.478 -2.904 1.00 1.00 H new ATOM 0 HE2 MET A 15 -17.038 -0.798 -2.630 1.00 1.00 H new ATOM 0 HE3 MET A 15 -18.734 -1.151 -3.038 1.00 1.00 H new ATOM 251 N ASN A 16 -20.802 0.722 -3.222 1.00 1.00 N ATOM 252 CA ASN A 16 -21.116 1.152 -1.845 1.00 1.00 C ATOM 253 C ASN A 16 -19.910 1.798 -1.161 1.00 1.00 C ATOM 254 O ASN A 16 -18.767 1.450 -1.450 1.00 1.00 O ATOM 255 CB ASN A 16 -21.589 -0.043 -0.998 1.00 1.00 C ATOM 256 CG ASN A 16 -22.023 0.440 0.381 1.00 1.00 C ATOM 257 OD1 ASN A 16 -22.290 1.704 0.568 1.00 1.00 O flip ATOM 258 ND2 ASN A 16 -22.125 -0.357 1.312 1.00 1.00 N flip ATOM 0 H ASN A 16 -21.370 -0.059 -3.550 1.00 1.00 H new ATOM 0 HA ASN A 16 -21.912 1.893 -1.919 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -22.418 -0.547 -1.495 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -20.785 -0.773 -0.901 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -21.916 -1.344 1.163 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -22.419 -0.031 2.233 1.00 1.00 H new ATOM 265 N MET A 17 -20.193 2.751 -0.275 1.00 1.00 N ATOM 266 CA MET A 17 -19.145 3.493 0.451 1.00 1.00 C ATOM 267 C MET A 17 -18.518 4.522 -0.486 1.00 1.00 C ATOM 268 O MET A 17 -18.707 5.726 -0.310 1.00 1.00 O ATOM 269 CB MET A 17 -18.040 2.568 1.028 1.00 1.00 C ATOM 270 CG MET A 17 -18.631 1.397 1.850 1.00 1.00 C ATOM 271 SD MET A 17 -18.802 -0.070 0.802 1.00 1.00 S ATOM 272 CE MET A 17 -19.422 -1.198 2.073 1.00 1.00 C ATOM 0 H MET A 17 -21.143 3.034 -0.036 1.00 1.00 H new ATOM 0 HA MET A 17 -19.621 3.984 1.300 1.00 1.00 H new ATOM 0 HB2 MET A 17 -17.438 2.169 0.211 1.00 1.00 H new ATOM 0 HB3 MET A 17 -17.372 3.153 1.660 1.00 1.00 H new ATOM 0 HG2 MET A 17 -17.984 1.175 2.699 1.00 1.00 H new ATOM 0 HG3 MET A 17 -19.602 1.680 2.255 1.00 1.00 H new ATOM 0 HE1 MET A 17 -19.986 -2.003 1.601 1.00 1.00 H new ATOM 0 HE2 MET A 17 -18.583 -1.619 2.627 1.00 1.00 H new ATOM 0 HE3 MET A 17 -20.072 -0.653 2.758 1.00 1.00 H new ATOM 282 N THR A 18 -17.797 4.043 -1.494 1.00 1.00 N ATOM 283 CA THR A 18 -17.167 4.926 -2.478 1.00 1.00 C ATOM 284 C THR A 18 -16.474 4.077 -3.561 1.00 1.00 C ATOM 285 O THR A 18 -16.257 2.887 -3.351 1.00 1.00 O ATOM 286 CB THR A 18 -16.160 5.882 -1.788 1.00 1.00 C ATOM 287 OG1 THR A 18 -16.227 7.154 -2.414 1.00 1.00 O ATOM 288 CG2 THR A 18 -14.721 5.350 -1.889 1.00 1.00 C ATOM 0 H THR A 18 -17.632 3.049 -1.654 1.00 1.00 H new ATOM 0 HA THR A 18 -17.932 5.541 -2.952 1.00 1.00 H new ATOM 0 HB THR A 18 -16.425 5.956 -0.733 1.00 1.00 H new ATOM 0 HG1 THR A 18 -15.594 7.765 -1.982 1.00 1.00 H new ATOM 0 HG21 THR A 18 -14.041 6.044 -1.395 1.00 1.00 H new ATOM 0 HG22 THR A 18 -14.659 4.375 -1.405 1.00 1.00 H new ATOM 0 HG23 THR A 18 -14.442 5.253 -2.938 1.00 1.00 H new ATOM 296 N PRO A 19 -16.097 4.642 -4.692 1.00 1.00 N ATOM 297 CA PRO A 19 -15.402 3.856 -5.757 1.00 1.00 C ATOM 298 C PRO A 19 -14.105 3.235 -5.236 1.00 1.00 C ATOM 299 O PRO A 19 -13.419 3.833 -4.408 1.00 1.00 O ATOM 300 CB PRO A 19 -15.118 4.887 -6.869 1.00 1.00 C ATOM 301 CG PRO A 19 -16.055 6.022 -6.606 1.00 1.00 C ATOM 302 CD PRO A 19 -16.277 6.053 -5.093 1.00 1.00 C ATOM 0 HA PRO A 19 -16.004 3.019 -6.110 1.00 1.00 H new ATOM 0 HB2 PRO A 19 -14.080 5.219 -6.841 1.00 1.00 H new ATOM 0 HB3 PRO A 19 -15.288 4.457 -7.856 1.00 1.00 H new ATOM 0 HG2 PRO A 19 -15.633 6.964 -6.957 1.00 1.00 H new ATOM 0 HG3 PRO A 19 -16.997 5.879 -7.135 1.00 1.00 H new ATOM 0 HD2 PRO A 19 -15.561 6.707 -4.595 1.00 1.00 H new ATOM 0 HD3 PRO A 19 -17.272 6.419 -4.840 1.00 1.00 H new ATOM 310 N ARG A 20 -13.795 2.027 -5.716 1.00 1.00 N ATOM 311 CA ARG A 20 -12.585 1.305 -5.291 1.00 1.00 C ATOM 312 C ARG A 20 -11.460 2.255 -4.883 1.00 1.00 C ATOM 313 O ARG A 20 -11.323 3.347 -5.434 1.00 1.00 O ATOM 314 CB ARG A 20 -12.068 0.372 -6.405 1.00 1.00 C ATOM 315 CG ARG A 20 -11.731 1.161 -7.686 1.00 1.00 C ATOM 316 CD ARG A 20 -10.915 0.272 -8.634 1.00 1.00 C ATOM 317 NE ARG A 20 -10.956 0.803 -9.993 1.00 1.00 N ATOM 318 CZ ARG A 20 -10.368 1.955 -10.305 1.00 1.00 C ATOM 319 NH1 ARG A 20 -10.410 2.396 -11.531 1.00 1.00 N ATOM 320 NH2 ARG A 20 -9.746 2.644 -9.387 1.00 1.00 N ATOM 0 H ARG A 20 -14.363 1.526 -6.399 1.00 1.00 H new ATOM 0 HA ARG A 20 -12.876 0.713 -4.423 1.00 1.00 H new ATOM 0 HB2 ARG A 20 -11.180 -0.156 -6.057 1.00 1.00 H new ATOM 0 HB3 ARG A 20 -12.821 -0.383 -6.628 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -12.648 1.488 -8.176 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -11.166 2.059 -7.435 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -9.882 0.215 -8.290 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -11.311 -0.743 -8.622 1.00 1.00 H new ATOM 0 HE ARG A 20 -11.446 0.280 -10.719 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -10.893 1.858 -12.250 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -9.960 3.279 -11.771 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -9.710 2.299 -8.428 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -9.296 3.527 -9.629 1.00 1.00 H new ATOM 334 N ARG A 21 -10.655 1.826 -3.917 1.00 1.00 N ATOM 335 CA ARG A 21 -9.544 2.642 -3.448 1.00 1.00 C ATOM 336 C ARG A 21 -8.417 2.630 -4.487 1.00 1.00 C ATOM 337 O ARG A 21 -8.290 1.676 -5.254 1.00 1.00 O ATOM 338 CB ARG A 21 -9.029 2.122 -2.086 1.00 1.00 C ATOM 339 CG ARG A 21 -9.208 0.596 -1.981 1.00 1.00 C ATOM 340 CD ARG A 21 -8.529 -0.107 -3.164 1.00 1.00 C ATOM 341 NE ARG A 21 -8.224 -1.494 -2.825 1.00 1.00 N ATOM 342 CZ ARG A 21 -7.271 -1.791 -1.948 1.00 1.00 C ATOM 343 NH1 ARG A 21 -7.002 -3.039 -1.674 1.00 1.00 N ATOM 344 NH2 ARG A 21 -6.606 -0.836 -1.359 1.00 1.00 N ATOM 0 H ARG A 21 -10.750 0.925 -3.448 1.00 1.00 H new ATOM 0 HA ARG A 21 -9.890 3.667 -3.313 1.00 1.00 H new ATOM 0 HB2 ARG A 21 -7.976 2.378 -1.968 1.00 1.00 H new ATOM 0 HB3 ARG A 21 -9.569 2.613 -1.276 1.00 1.00 H new ATOM 0 HG2 ARG A 21 -8.782 0.237 -1.044 1.00 1.00 H new ATOM 0 HG3 ARG A 21 -10.269 0.349 -1.964 1.00 1.00 H new ATOM 0 HD2 ARG A 21 -9.180 -0.074 -4.037 1.00 1.00 H new ATOM 0 HD3 ARG A 21 -7.612 0.419 -3.430 1.00 1.00 H new ATOM 0 HE ARG A 21 -8.751 -2.247 -3.268 1.00 1.00 H new ATOM 0 HH11 ARG A 21 -7.523 -3.786 -2.133 1.00 1.00 H new ATOM 0 HH12 ARG A 21 -6.270 -3.267 -1.001 1.00 1.00 H new ATOM 0 HH21 ARG A 21 -6.818 0.139 -1.572 1.00 1.00 H new ATOM 0 HH22 ARG A 21 -5.874 -1.064 -0.686 1.00 1.00 H new ATOM 358 N PRO A 22 -7.602 3.653 -4.534 1.00 1.00 N ATOM 359 CA PRO A 22 -6.471 3.718 -5.507 1.00 1.00 C ATOM 360 C PRO A 22 -5.332 2.783 -5.107 1.00 1.00 C ATOM 361 O PRO A 22 -5.078 2.583 -3.919 1.00 1.00 O ATOM 362 CB PRO A 22 -6.039 5.187 -5.442 1.00 1.00 C ATOM 363 CG PRO A 22 -6.369 5.610 -4.046 1.00 1.00 C ATOM 364 CD PRO A 22 -7.648 4.854 -3.674 1.00 1.00 C ATOM 0 HA PRO A 22 -6.755 3.400 -6.510 1.00 1.00 H new ATOM 0 HB2 PRO A 22 -4.975 5.298 -5.650 1.00 1.00 H new ATOM 0 HB3 PRO A 22 -6.572 5.791 -6.177 1.00 1.00 H new ATOM 0 HG2 PRO A 22 -5.557 5.366 -3.361 1.00 1.00 H new ATOM 0 HG3 PRO A 22 -6.521 6.688 -3.989 1.00 1.00 H new ATOM 0 HD2 PRO A 22 -7.665 4.590 -2.617 1.00 1.00 H new ATOM 0 HD3 PRO A 22 -8.538 5.452 -3.867 1.00 1.00 H new ATOM 372 N GLY A 23 -4.639 2.217 -6.092 1.00 1.00 N ATOM 373 CA GLY A 23 -3.526 1.321 -5.788 1.00 1.00 C ATOM 374 C GLY A 23 -2.431 2.079 -5.050 1.00 1.00 C ATOM 375 O GLY A 23 -1.806 2.981 -5.607 1.00 1.00 O ATOM 0 H GLY A 23 -4.822 2.358 -7.086 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -3.876 0.487 -5.179 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -3.128 0.897 -6.710 1.00 1.00 H new ATOM 379 N LEU A 24 -2.201 1.705 -3.789 1.00 1.00 N ATOM 380 CA LEU A 24 -1.170 2.357 -2.962 1.00 1.00 C ATOM 381 C LEU A 24 -0.167 1.311 -2.475 1.00 1.00 C ATOM 382 O LEU A 24 0.832 1.640 -1.836 1.00 1.00 O ATOM 383 CB LEU A 24 -1.829 3.089 -1.756 1.00 1.00 C ATOM 384 CG LEU A 24 -1.195 4.476 -1.499 1.00 1.00 C ATOM 385 CD1 LEU A 24 0.301 4.333 -1.187 1.00 1.00 C ATOM 386 CD2 LEU A 24 -1.403 5.409 -2.716 1.00 1.00 C ATOM 0 H LEU A 24 -2.710 0.958 -3.316 1.00 1.00 H new ATOM 0 HA LEU A 24 -0.643 3.098 -3.563 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -2.896 3.208 -1.944 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -1.730 2.474 -0.861 1.00 1.00 H new ATOM 0 HG LEU A 24 -1.690 4.922 -0.636 1.00 1.00 H new ATOM 0 HD11 LEU A 24 0.731 5.318 -1.009 1.00 1.00 H new ATOM 0 HD12 LEU A 24 0.430 3.715 -0.299 1.00 1.00 H new ATOM 0 HD13 LEU A 24 0.806 3.864 -2.032 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -0.949 6.379 -2.513 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -0.937 4.968 -3.597 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -2.470 5.539 -2.897 1.00 1.00 H new ATOM 398 N THR A 25 -0.445 0.052 -2.799 1.00 1.00 N ATOM 399 CA THR A 25 0.437 -1.056 -2.404 1.00 1.00 C ATOM 400 C THR A 25 1.394 -1.403 -3.546 1.00 1.00 C ATOM 401 O THR A 25 2.611 -1.284 -3.404 1.00 1.00 O ATOM 402 CB THR A 25 -0.397 -2.303 -2.036 1.00 1.00 C ATOM 403 OG1 THR A 25 -1.424 -2.478 -3.001 1.00 1.00 O ATOM 404 CG2 THR A 25 -1.034 -2.171 -0.636 1.00 1.00 C ATOM 0 H THR A 25 -1.268 -0.232 -3.331 1.00 1.00 H new ATOM 0 HA THR A 25 1.013 -0.742 -1.534 1.00 1.00 H new ATOM 0 HB THR A 25 0.270 -3.165 -2.024 1.00 1.00 H new ATOM 0 HG1 THR A 25 -1.955 -3.269 -2.773 1.00 1.00 H new ATOM 0 HG21 THR A 25 -1.612 -3.068 -0.413 1.00 1.00 H new ATOM 0 HG22 THR A 25 -0.249 -2.051 0.111 1.00 1.00 H new ATOM 0 HG23 THR A 25 -1.691 -1.301 -0.616 1.00 1.00 H new ATOM 412 N ARG A 26 0.837 -1.837 -4.670 1.00 1.00 N ATOM 413 CA ARG A 26 1.664 -2.207 -5.828 1.00 1.00 C ATOM 414 C ARG A 26 2.634 -1.080 -6.180 1.00 1.00 C ATOM 415 O ARG A 26 2.223 0.055 -6.408 1.00 1.00 O ATOM 416 CB ARG A 26 0.788 -2.530 -7.062 1.00 1.00 C ATOM 417 CG ARG A 26 1.678 -2.754 -8.313 1.00 1.00 C ATOM 418 CD ARG A 26 1.655 -1.511 -9.215 1.00 1.00 C ATOM 419 NE ARG A 26 0.332 -1.336 -9.803 1.00 1.00 N ATOM 420 CZ ARG A 26 -0.048 -0.162 -10.299 1.00 1.00 C ATOM 421 NH1 ARG A 26 -1.233 -0.029 -10.828 1.00 1.00 N ATOM 422 NH2 ARG A 26 0.763 0.859 -10.249 1.00 1.00 N ATOM 0 H ARG A 26 -0.168 -1.943 -4.811 1.00 1.00 H new ATOM 0 HA ARG A 26 2.228 -3.098 -5.554 1.00 1.00 H new ATOM 0 HB2 ARG A 26 0.190 -3.421 -6.869 1.00 1.00 H new ATOM 0 HB3 ARG A 26 0.091 -1.712 -7.245 1.00 1.00 H new ATOM 0 HG2 ARG A 26 2.701 -2.969 -8.005 1.00 1.00 H new ATOM 0 HG3 ARG A 26 1.323 -3.622 -8.869 1.00 1.00 H new ATOM 0 HD2 ARG A 26 1.922 -0.628 -8.635 1.00 1.00 H new ATOM 0 HD3 ARG A 26 2.400 -1.612 -10.004 1.00 1.00 H new ATOM 0 HE ARG A 26 -0.312 -2.126 -9.834 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -1.869 -0.826 -10.861 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -1.524 0.872 -11.208 1.00 1.00 H new ATOM 0 HH21 ARG A 26 1.687 0.756 -9.830 1.00 1.00 H new ATOM 0 HH22 ARG A 26 0.473 1.760 -10.629 1.00 1.00 H new ATOM 436 N LYS A 27 3.922 -1.418 -6.224 1.00 1.00 N ATOM 437 CA LYS A 27 4.966 -0.441 -6.553 1.00 1.00 C ATOM 438 C LYS A 27 4.544 0.406 -7.768 1.00 1.00 C ATOM 439 O LYS A 27 4.583 -0.100 -8.885 1.00 1.00 O ATOM 440 CB LYS A 27 6.280 -1.181 -6.888 1.00 1.00 C ATOM 441 CG LYS A 27 7.502 -0.225 -6.817 1.00 1.00 C ATOM 442 CD LYS A 27 7.824 0.363 -8.204 1.00 1.00 C ATOM 443 CE LYS A 27 8.278 -0.744 -9.177 1.00 1.00 C ATOM 444 NZ LYS A 27 9.356 -0.208 -10.054 1.00 1.00 N ATOM 0 H LYS A 27 4.270 -2.358 -6.037 1.00 1.00 H new ATOM 0 HA LYS A 27 5.114 0.213 -5.694 1.00 1.00 H new ATOM 0 HB2 LYS A 27 6.422 -2.008 -6.192 1.00 1.00 H new ATOM 0 HB3 LYS A 27 6.212 -1.613 -7.886 1.00 1.00 H new ATOM 0 HG2 LYS A 27 7.296 0.583 -6.115 1.00 1.00 H new ATOM 0 HG3 LYS A 27 8.369 -0.765 -6.437 1.00 1.00 H new ATOM 0 HD2 LYS A 27 6.944 0.866 -8.604 1.00 1.00 H new ATOM 0 HD3 LYS A 27 8.607 1.116 -8.112 1.00 1.00 H new ATOM 0 HE2 LYS A 27 8.640 -1.608 -8.621 1.00 1.00 H new ATOM 0 HE3 LYS A 27 7.436 -1.083 -9.780 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 9.034 -0.214 -11.043 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 9.582 0.767 -9.770 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 10.205 -0.801 -9.962 1.00 1.00 H new ATOM 458 N PRO A 28 4.139 1.662 -7.596 1.00 1.00 N ATOM 459 CA PRO A 28 3.722 2.541 -8.752 1.00 1.00 C ATOM 460 C PRO A 28 4.811 2.734 -9.831 1.00 1.00 C ATOM 461 O PRO A 28 5.143 3.866 -10.174 1.00 1.00 O ATOM 462 CB PRO A 28 3.380 3.891 -8.084 1.00 1.00 C ATOM 463 CG PRO A 28 3.093 3.559 -6.658 1.00 1.00 C ATOM 464 CD PRO A 28 4.008 2.390 -6.311 1.00 1.00 C ATOM 0 HA PRO A 28 2.894 2.086 -9.296 1.00 1.00 H new ATOM 0 HB2 PRO A 28 4.210 4.593 -8.166 1.00 1.00 H new ATOM 0 HB3 PRO A 28 2.519 4.359 -8.561 1.00 1.00 H new ATOM 0 HG2 PRO A 28 3.288 4.414 -6.011 1.00 1.00 H new ATOM 0 HG3 PRO A 28 2.046 3.289 -6.523 1.00 1.00 H new ATOM 0 HD2 PRO A 28 4.975 2.732 -5.943 1.00 1.00 H new ATOM 0 HD3 PRO A 28 3.576 1.759 -5.534 1.00 1.00 H new ATOM 472 N TYR A 29 5.317 1.624 -10.376 1.00 1.00 N ATOM 473 CA TYR A 29 6.341 1.641 -11.446 1.00 1.00 C ATOM 474 C TYR A 29 7.481 2.644 -11.208 1.00 1.00 C ATOM 475 O TYR A 29 7.248 3.806 -10.914 1.00 1.00 O ATOM 476 CB TYR A 29 5.682 1.942 -12.791 1.00 1.00 C ATOM 477 CG TYR A 29 4.930 3.251 -12.720 1.00 1.00 C ATOM 478 CD1 TYR A 29 5.597 4.459 -12.952 1.00 1.00 C ATOM 479 CD2 TYR A 29 3.559 3.251 -12.435 1.00 1.00 C ATOM 480 CE1 TYR A 29 4.891 5.669 -12.899 1.00 1.00 C ATOM 481 CE2 TYR A 29 2.856 4.460 -12.380 1.00 1.00 C ATOM 482 CZ TYR A 29 3.520 5.668 -12.613 1.00 1.00 C ATOM 483 OH TYR A 29 2.825 6.860 -12.563 1.00 1.00 O ATOM 0 H TYR A 29 5.034 0.685 -10.094 1.00 1.00 H new ATOM 0 HA TYR A 29 6.792 0.649 -11.442 1.00 1.00 H new ATOM 0 HB2 TYR A 29 6.440 1.991 -13.573 1.00 1.00 H new ATOM 0 HB3 TYR A 29 4.999 1.136 -13.059 1.00 1.00 H new ATOM 0 HD1 TYR A 29 6.654 4.459 -13.172 1.00 1.00 H new ATOM 0 HD2 TYR A 29 3.044 2.318 -12.258 1.00 1.00 H new ATOM 0 HE1 TYR A 29 5.404 6.602 -13.079 1.00 1.00 H new ATOM 0 HE2 TYR A 29 1.799 4.460 -12.157 1.00 1.00 H new ATOM 0 HH TYR A 29 1.884 6.682 -12.354 1.00 1.00 H new ATOM 493 N GLN A 30 8.715 2.139 -11.390 1.00 1.00 N ATOM 494 CA GLN A 30 9.981 2.905 -11.250 1.00 1.00 C ATOM 495 C GLN A 30 10.905 2.218 -10.235 1.00 1.00 C ATOM 496 O GLN A 30 10.978 2.616 -9.076 1.00 1.00 O ATOM 497 CB GLN A 30 9.772 4.387 -10.850 1.00 1.00 C ATOM 498 CG GLN A 30 9.226 4.520 -9.404 1.00 1.00 C ATOM 499 CD GLN A 30 8.279 5.719 -9.293 1.00 1.00 C ATOM 500 OE1 GLN A 30 7.541 6.023 -10.229 1.00 1.00 O ATOM 501 NE2 GLN A 30 8.266 6.427 -8.195 1.00 1.00 N ATOM 0 H GLN A 30 8.870 1.164 -11.645 1.00 1.00 H new ATOM 0 HA GLN A 30 10.442 2.913 -12.238 1.00 1.00 H new ATOM 0 HB2 GLN A 30 10.718 4.923 -10.933 1.00 1.00 H new ATOM 0 HB3 GLN A 30 9.077 4.857 -11.546 1.00 1.00 H new ATOM 0 HG2 GLN A 30 8.700 3.607 -9.123 1.00 1.00 H new ATOM 0 HG3 GLN A 30 10.055 4.639 -8.706 1.00 1.00 H new ATOM 0 HE21 GLN A 30 8.878 6.175 -7.419 1.00 1.00 H new ATOM 0 HE22 GLN A 30 7.644 7.231 -8.114 1.00 1.00 H new ATOM 510 N PRO A 31 11.606 1.180 -10.636 1.00 1.00 N ATOM 511 CA PRO A 31 12.521 0.436 -9.713 1.00 1.00 C ATOM 512 C PRO A 31 13.576 1.336 -9.069 1.00 1.00 C ATOM 513 O PRO A 31 13.789 1.271 -7.860 1.00 1.00 O ATOM 514 CB PRO A 31 13.174 -0.626 -10.618 1.00 1.00 C ATOM 515 CG PRO A 31 12.234 -0.783 -11.769 1.00 1.00 C ATOM 516 CD PRO A 31 11.615 0.594 -11.990 1.00 1.00 C ATOM 0 HA PRO A 31 11.979 0.009 -8.869 1.00 1.00 H new ATOM 0 HB2 PRO A 31 14.160 -0.306 -10.954 1.00 1.00 H new ATOM 0 HB3 PRO A 31 13.309 -1.568 -10.087 1.00 1.00 H new ATOM 0 HG2 PRO A 31 12.761 -1.123 -12.661 1.00 1.00 H new ATOM 0 HG3 PRO A 31 11.467 -1.526 -11.549 1.00 1.00 H new ATOM 0 HD2 PRO A 31 12.204 1.193 -12.684 1.00 1.00 H new ATOM 0 HD3 PRO A 31 10.609 0.522 -12.404 1.00 1.00 H new ATOM 524 N TYR A 32 14.226 2.162 -9.899 1.00 1.00 N ATOM 525 CA TYR A 32 15.287 3.087 -9.443 1.00 1.00 C ATOM 526 C TYR A 32 15.963 2.565 -8.160 1.00 1.00 C ATOM 527 O TYR A 32 15.436 2.700 -7.054 1.00 1.00 O ATOM 528 CB TYR A 32 14.706 4.528 -9.276 1.00 1.00 C ATOM 529 CG TYR A 32 14.527 4.906 -7.820 1.00 1.00 C ATOM 530 CD1 TYR A 32 15.597 5.456 -7.104 1.00 1.00 C ATOM 531 CD2 TYR A 32 13.296 4.692 -7.189 1.00 1.00 C ATOM 532 CE1 TYR A 32 15.436 5.792 -5.755 1.00 1.00 C ATOM 533 CE2 TYR A 32 13.135 5.031 -5.840 1.00 1.00 C ATOM 534 CZ TYR A 32 14.206 5.580 -5.123 1.00 1.00 C ATOM 535 OH TYR A 32 14.047 5.908 -3.793 1.00 1.00 O ATOM 0 H TYR A 32 14.037 2.213 -10.900 1.00 1.00 H new ATOM 0 HA TYR A 32 16.068 3.137 -10.201 1.00 1.00 H new ATOM 0 HB2 TYR A 32 15.372 5.245 -9.757 1.00 1.00 H new ATOM 0 HB3 TYR A 32 13.746 4.593 -9.787 1.00 1.00 H new ATOM 0 HD1 TYR A 32 16.546 5.621 -7.592 1.00 1.00 H new ATOM 0 HD2 TYR A 32 12.472 4.266 -7.742 1.00 1.00 H new ATOM 0 HE1 TYR A 32 16.261 6.215 -5.202 1.00 1.00 H new ATOM 0 HE2 TYR A 32 12.185 4.869 -5.352 1.00 1.00 H new ATOM 0 HH TYR A 32 13.132 5.698 -3.511 1.00 1.00 H new ATOM 545 N ALA A 33 17.122 1.936 -8.317 1.00 1.00 N ATOM 546 CA ALA A 33 17.832 1.378 -7.169 1.00 1.00 C ATOM 547 C ALA A 33 19.334 1.364 -7.399 1.00 1.00 C ATOM 548 O ALA A 33 19.912 0.309 -7.661 1.00 1.00 O ATOM 549 CB ALA A 33 17.371 -0.057 -6.924 1.00 1.00 C ATOM 0 H ALA A 33 17.586 1.800 -9.215 1.00 1.00 H new ATOM 0 HA ALA A 33 17.610 2.007 -6.307 1.00 1.00 H new ATOM 0 HB1 ALA A 33 17.903 -0.469 -6.067 1.00 1.00 H new ATOM 0 HB2 ALA A 33 16.300 -0.066 -6.724 1.00 1.00 H new ATOM 0 HB3 ALA A 33 17.580 -0.662 -7.806 1.00 1.00 H new ATOM 555 N PRO A 34 19.985 2.488 -7.290 1.00 1.00 N ATOM 556 CA PRO A 34 21.458 2.545 -7.478 1.00 1.00 C ATOM 557 C PRO A 34 22.145 1.569 -6.527 1.00 1.00 C ATOM 558 O PRO A 34 21.843 1.540 -5.333 1.00 1.00 O ATOM 559 CB PRO A 34 21.818 4.008 -7.160 1.00 1.00 C ATOM 560 CG PRO A 34 20.542 4.774 -7.340 1.00 1.00 C ATOM 561 CD PRO A 34 19.412 3.807 -6.982 1.00 1.00 C ATOM 0 HA PRO A 34 21.780 2.260 -8.480 1.00 1.00 H new ATOM 0 HB2 PRO A 34 22.197 4.108 -6.143 1.00 1.00 H new ATOM 0 HB3 PRO A 34 22.596 4.376 -7.828 1.00 1.00 H new ATOM 0 HG2 PRO A 34 20.521 5.653 -6.696 1.00 1.00 H new ATOM 0 HG3 PRO A 34 20.441 5.128 -8.366 1.00 1.00 H new ATOM 0 HD2 PRO A 34 19.131 3.888 -5.932 1.00 1.00 H new ATOM 0 HD3 PRO A 34 18.514 4.003 -7.569 1.00 1.00 H new ATOM 569 N ALA A 35 23.063 0.764 -7.059 1.00 1.00 N ATOM 570 CA ALA A 35 23.782 -0.224 -6.232 1.00 1.00 C ATOM 571 C ALA A 35 25.209 0.236 -5.946 1.00 1.00 C ATOM 572 O ALA A 35 25.451 0.920 -4.951 1.00 1.00 O ATOM 573 CB ALA A 35 23.792 -1.613 -6.901 1.00 1.00 C ATOM 0 H ALA A 35 23.329 0.769 -8.044 1.00 1.00 H new ATOM 0 HA ALA A 35 23.249 -0.306 -5.285 1.00 1.00 H new ATOM 0 HB1 ALA A 35 24.329 -2.318 -6.267 1.00 1.00 H new ATOM 0 HB2 ALA A 35 22.767 -1.957 -7.040 1.00 1.00 H new ATOM 0 HB3 ALA A 35 24.287 -1.547 -7.870 1.00 1.00 H new ATOM 579 N ARG A 36 26.154 -0.136 -6.805 1.00 1.00 N ATOM 580 CA ARG A 36 27.547 0.260 -6.599 1.00 1.00 C ATOM 581 C ARG A 36 27.930 0.079 -5.130 1.00 1.00 C ATOM 582 O ARG A 36 28.046 1.053 -4.384 1.00 1.00 O ATOM 583 CB ARG A 36 27.721 1.728 -7.012 1.00 1.00 C ATOM 584 CG ARG A 36 29.200 2.153 -6.931 1.00 1.00 C ATOM 585 CD ARG A 36 30.002 1.580 -8.110 1.00 1.00 C ATOM 586 NE ARG A 36 29.287 1.768 -9.367 1.00 1.00 N ATOM 587 CZ ARG A 36 29.277 2.943 -9.986 1.00 1.00 C ATOM 588 NH1 ARG A 36 28.642 3.078 -11.118 1.00 1.00 N ATOM 589 NH2 ARG A 36 29.895 3.964 -9.460 1.00 1.00 N ATOM 0 H ARG A 36 25.987 -0.701 -7.637 1.00 1.00 H new ATOM 0 HA ARG A 36 28.198 -0.367 -7.208 1.00 1.00 H new ATOM 0 HB2 ARG A 36 27.353 1.870 -8.028 1.00 1.00 H new ATOM 0 HB3 ARG A 36 27.120 2.366 -6.364 1.00 1.00 H new ATOM 0 HG2 ARG A 36 29.270 3.241 -6.933 1.00 1.00 H new ATOM 0 HG3 ARG A 36 29.631 1.807 -5.991 1.00 1.00 H new ATOM 0 HD2 ARG A 36 30.975 2.068 -8.164 1.00 1.00 H new ATOM 0 HD3 ARG A 36 30.187 0.518 -7.947 1.00 1.00 H new ATOM 0 HE ARG A 36 28.785 0.982 -9.779 1.00 1.00 H new ATOM 0 HH11 ARG A 36 28.154 2.281 -11.527 1.00 1.00 H new ATOM 0 HH12 ARG A 36 28.634 3.980 -11.594 1.00 1.00 H new ATOM 0 HH21 ARG A 36 30.387 3.861 -8.572 1.00 1.00 H new ATOM 0 HH22 ARG A 36 29.887 4.866 -9.936 1.00 1.00 H new ATOM 603 N ASP A 37 28.120 -1.172 -4.722 1.00 1.00 N ATOM 604 CA ASP A 37 28.487 -1.462 -3.337 1.00 1.00 C ATOM 605 C ASP A 37 29.792 -0.769 -2.990 1.00 1.00 C ATOM 606 O ASP A 37 29.909 -0.112 -1.955 1.00 1.00 O ATOM 607 CB ASP A 37 28.631 -2.973 -3.118 1.00 1.00 C ATOM 608 CG ASP A 37 28.878 -3.261 -1.642 1.00 1.00 C ATOM 609 OD1 ASP A 37 29.330 -2.363 -0.949 1.00 1.00 O ATOM 610 OD2 ASP A 37 28.615 -4.376 -1.224 1.00 1.00 O ATOM 0 H ASP A 37 28.028 -1.993 -5.321 1.00 1.00 H new ATOM 0 HA ASP A 37 27.695 -1.090 -2.688 1.00 1.00 H new ATOM 0 HB2 ASP A 37 27.729 -3.485 -3.452 1.00 1.00 H new ATOM 0 HB3 ASP A 37 29.456 -3.359 -3.716 1.00 1.00 H new ATOM 615 N PHE A 38 30.757 -0.910 -3.878 1.00 1.00 N ATOM 616 CA PHE A 38 32.063 -0.290 -3.699 1.00 1.00 C ATOM 617 C PHE A 38 32.654 -0.649 -2.329 1.00 1.00 C ATOM 618 O PHE A 38 32.159 -0.215 -1.290 1.00 1.00 O ATOM 619 CB PHE A 38 31.919 1.248 -3.884 1.00 1.00 C ATOM 620 CG PHE A 38 32.593 2.023 -2.765 1.00 1.00 C ATOM 621 CD1 PHE A 38 33.988 2.140 -2.737 1.00 1.00 C ATOM 622 CD2 PHE A 38 31.820 2.619 -1.760 1.00 1.00 C ATOM 623 CE1 PHE A 38 34.609 2.851 -1.706 1.00 1.00 C ATOM 624 CE2 PHE A 38 32.443 3.331 -0.728 1.00 1.00 C ATOM 625 CZ PHE A 38 33.838 3.447 -0.701 1.00 1.00 C ATOM 0 H PHE A 38 30.663 -1.451 -4.737 1.00 1.00 H new ATOM 0 HA PHE A 38 32.758 -0.669 -4.448 1.00 1.00 H new ATOM 0 HB2 PHE A 38 32.354 1.540 -4.840 1.00 1.00 H new ATOM 0 HB3 PHE A 38 30.862 1.511 -3.921 1.00 1.00 H new ATOM 0 HD1 PHE A 38 34.584 1.681 -3.512 1.00 1.00 H new ATOM 0 HD2 PHE A 38 30.744 2.529 -1.781 1.00 1.00 H new ATOM 0 HE1 PHE A 38 35.685 2.941 -1.685 1.00 1.00 H new ATOM 0 HE2 PHE A 38 31.848 3.791 0.047 1.00 1.00 H new ATOM 0 HZ PHE A 38 34.319 3.996 0.095 1.00 1.00 H new ATOM 635 N ALA A 39 33.730 -1.429 -2.348 1.00 1.00 N ATOM 636 CA ALA A 39 34.403 -1.830 -1.113 1.00 1.00 C ATOM 637 C ALA A 39 33.456 -2.576 -0.179 1.00 1.00 C ATOM 638 O ALA A 39 33.547 -2.448 1.042 1.00 1.00 O ATOM 639 CB ALA A 39 34.953 -0.593 -0.399 1.00 1.00 C ATOM 0 H ALA A 39 34.155 -1.796 -3.200 1.00 1.00 H new ATOM 0 HA ALA A 39 35.220 -2.501 -1.378 1.00 1.00 H new ATOM 0 HB1 ALA A 39 35.454 -0.896 0.521 1.00 1.00 H new ATOM 0 HB2 ALA A 39 35.665 -0.084 -1.049 1.00 1.00 H new ATOM 0 HB3 ALA A 39 34.133 0.084 -0.159 1.00 1.00 H new ATOM 645 N ALA A 40 32.559 -3.371 -0.755 1.00 1.00 N ATOM 646 CA ALA A 40 31.615 -4.150 0.047 1.00 1.00 C ATOM 647 C ALA A 40 30.919 -3.255 1.080 1.00 1.00 C ATOM 648 O ALA A 40 31.226 -2.068 1.188 1.00 1.00 O ATOM 649 CB ALA A 40 32.376 -5.290 0.747 1.00 1.00 C ATOM 0 H ALA A 40 32.464 -3.494 -1.763 1.00 1.00 H new ATOM 0 HA ALA A 40 30.847 -4.570 -0.603 1.00 1.00 H new ATOM 0 HB1 ALA A 40 31.681 -5.877 1.348 1.00 1.00 H new ATOM 0 HB2 ALA A 40 32.839 -5.932 -0.002 1.00 1.00 H new ATOM 0 HB3 ALA A 40 33.148 -4.870 1.392 1.00 1.00 H new ATOM 655 N TYR A 41 29.978 -3.829 1.832 1.00 1.00 N ATOM 656 CA TYR A 41 29.251 -3.061 2.849 1.00 1.00 C ATOM 657 C TYR A 41 28.587 -1.846 2.216 1.00 1.00 C ATOM 658 O TYR A 41 28.683 -0.733 2.733 1.00 1.00 O ATOM 659 CB TYR A 41 30.214 -2.614 3.950 1.00 1.00 C ATOM 660 CG TYR A 41 29.459 -1.817 4.988 1.00 1.00 C ATOM 661 CD1 TYR A 41 28.525 -2.455 5.813 1.00 1.00 C ATOM 662 CD2 TYR A 41 29.690 -0.441 5.127 1.00 1.00 C ATOM 663 CE1 TYR A 41 27.824 -1.719 6.777 1.00 1.00 C ATOM 664 CE2 TYR A 41 28.989 0.292 6.090 1.00 1.00 C ATOM 665 CZ TYR A 41 28.056 -0.346 6.915 1.00 1.00 C ATOM 666 OH TYR A 41 27.364 0.379 7.863 1.00 1.00 O ATOM 0 H TYR A 41 29.703 -4.809 1.760 1.00 1.00 H new ATOM 0 HA TYR A 41 28.479 -3.696 3.285 1.00 1.00 H new ATOM 0 HB2 TYR A 41 30.682 -3.483 4.413 1.00 1.00 H new ATOM 0 HB3 TYR A 41 31.015 -2.010 3.524 1.00 1.00 H new ATOM 0 HD1 TYR A 41 28.345 -3.515 5.706 1.00 1.00 H new ATOM 0 HD2 TYR A 41 30.409 0.053 4.490 1.00 1.00 H new ATOM 0 HE1 TYR A 41 27.104 -2.211 7.414 1.00 1.00 H new ATOM 0 HE2 TYR A 41 29.168 1.352 6.197 1.00 1.00 H new ATOM 0 HH TYR A 41 27.645 1.317 7.827 1.00 1.00 H new ATOM 676 N ARG A 42 27.923 -2.083 1.086 1.00 1.00 N ATOM 677 CA ARG A 42 27.224 -1.014 0.343 1.00 1.00 C ATOM 678 C ARG A 42 26.721 0.084 1.297 1.00 1.00 C ATOM 679 O ARG A 42 26.379 -0.213 2.442 1.00 1.00 O ATOM 680 CB ARG A 42 26.020 -1.593 -0.433 1.00 1.00 C ATOM 681 CG ARG A 42 24.887 -1.965 0.546 1.00 1.00 C ATOM 682 CD ARG A 42 23.987 -3.041 -0.073 1.00 1.00 C ATOM 683 NE ARG A 42 23.849 -2.820 -1.508 1.00 1.00 N ATOM 684 CZ ARG A 42 23.193 -1.766 -1.979 1.00 1.00 C ATOM 685 NH1 ARG A 42 23.081 -1.591 -3.266 1.00 1.00 N ATOM 686 NH2 ARG A 42 22.659 -0.906 -1.156 1.00 1.00 N ATOM 0 H ARG A 42 27.849 -3.005 0.657 1.00 1.00 H new ATOM 0 HA ARG A 42 27.938 -0.580 -0.357 1.00 1.00 H new ATOM 0 HB2 ARG A 42 25.660 -0.863 -1.158 1.00 1.00 H new ATOM 0 HB3 ARG A 42 26.329 -2.474 -0.995 1.00 1.00 H new ATOM 0 HG2 ARG A 42 25.310 -2.329 1.483 1.00 1.00 H new ATOM 0 HG3 ARG A 42 24.297 -1.080 0.785 1.00 1.00 H new ATOM 0 HD2 ARG A 42 24.410 -4.029 0.111 1.00 1.00 H new ATOM 0 HD3 ARG A 42 23.006 -3.021 0.401 1.00 1.00 H new ATOM 0 HE ARG A 42 24.263 -3.486 -2.160 1.00 1.00 H new ATOM 0 HH11 ARG A 42 23.497 -2.263 -3.910 1.00 1.00 H new ATOM 0 HH12 ARG A 42 22.577 -0.782 -3.629 1.00 1.00 H new ATOM 0 HH21 ARG A 42 22.745 -1.043 -0.149 1.00 1.00 H new ATOM 0 HH22 ARG A 42 22.155 -0.097 -1.520 1.00 1.00 H new ATOM 700 N PRO A 43 26.661 1.329 0.868 1.00 1.00 N ATOM 701 CA PRO A 43 26.179 2.440 1.738 1.00 1.00 C ATOM 702 C PRO A 43 25.019 2.011 2.635 1.00 1.00 C ATOM 703 CB PRO A 43 25.740 3.504 0.731 1.00 1.00 C ATOM 704 CG PRO A 43 26.644 3.317 -0.448 1.00 1.00 C ATOM 705 CD PRO A 43 27.039 1.827 -0.472 1.00 1.00 C ATOM 706 OXT PRO A 43 24.137 1.323 2.143 1.00 1.00 O ATOM 0 HA PRO A 43 26.944 2.789 2.431 1.00 1.00 H new ATOM 0 HB2 PRO A 43 24.694 3.375 0.451 1.00 1.00 H new ATOM 0 HB3 PRO A 43 25.837 4.506 1.148 1.00 1.00 H new ATOM 0 HG2 PRO A 43 26.138 3.598 -1.372 1.00 1.00 H new ATOM 0 HG3 PRO A 43 27.527 3.950 -0.363 1.00 1.00 H new ATOM 0 HD2 PRO A 43 26.513 1.288 -1.260 1.00 1.00 H new ATOM 0 HD3 PRO A 43 28.106 1.701 -0.657 1.00 1.00 H new TER 714 PRO A 43