USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 332 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 18 SER OG : rot 94:sc= 0.49 USER MOD Set 1.2: A 44 ASN : amide:sc= 0.202 K(o=0.69,f=0.14) USER MOD Set 2.1: A 17 TYR OH : rot -46:sc= 1.76 USER MOD Set 2.2: A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ASN : amide:sc= -0.0249 X(o=-0.025,f=-0.36) USER MOD Single : A 1 ASN N :NH3+ -142:sc= 0 (180deg=-0.0334) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -1.9 K(o=-1.9,f=-7.2!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.0967 F(o=-0.81,f=-0.097) USER MOD Single : A 16 TYR OH : rot 130:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 80:sc= -0.695 USER MOD Single : A 32 ASN : amide:sc= -0.0682 K(o=-0.068,f=-1.2) USER MOD Single : A 33 ASN : amide:sc=-0.00717 K(o=-0.0072,f=-1.2) USER MOD Single : A 35 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0392) USER MOD Single : A 40 ASN : amide:sc= -0.0514 X(o=-0.051,f=-0.38) USER MOD Single : A 48 SER OG : rot 104:sc= 0.00612 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ASN A 1 2.093 -0.001 -1.242 1.00 0.00 C ATOM 3 C ASN A 1 1.960 -1.340 -1.961 1.00 0.00 C ATOM 4 O ASN A 1 2.935 -2.078 -2.106 1.00 0.00 O ATOM 5 CB ASN A 1 3.568 0.294 -0.958 1.00 0.00 C ATOM 6 CG ASN A 1 3.782 1.689 -0.406 1.00 0.00 C ATOM 7 OD1 ASN A 1 3.187 2.656 -0.882 1.00 0.00 O ATOM 8 ND2 ASN A 1 4.636 1.800 0.606 1.00 0.00 N ATOM 0 H1 ASN A 1 0.891 0.933 0.137 1.00 0.00 H new ATOM 0 H2 ASN A 1 0.587 -0.727 -0.048 1.00 0.00 H new ATOM 0 H3 ASN A 1 1.964 -0.205 0.798 1.00 0.00 H new ATOM 0 HA ASN A 1 1.691 0.780 -1.888 1.00 0.00 H new ATOM 0 HB2 ASN A 1 3.952 -0.438 -0.247 1.00 0.00 H new ATOM 0 HB3 ASN A 1 4.143 0.178 -1.877 1.00 0.00 H new ATOM 0 HD21 ASN A 1 4.820 2.714 1.020 1.00 0.00 H new ATOM 0 HD22 ASN A 1 5.107 0.971 0.969 1.00 0.00 H new ATOM 15 N ARG A 2 0.748 -1.646 -2.410 1.00 0.00 N ATOM 16 CA ARG A 2 0.486 -2.896 -3.114 1.00 0.00 C ATOM 17 C ARG A 2 1.434 -3.061 -4.299 1.00 0.00 C ATOM 18 O ARG A 2 2.041 -2.094 -4.761 1.00 0.00 O ATOM 19 CB ARG A 2 -0.964 -2.941 -3.597 1.00 0.00 C ATOM 20 CG ARG A 2 -1.968 -3.209 -2.488 1.00 0.00 C ATOM 21 CD ARG A 2 -2.055 -4.692 -2.162 1.00 0.00 C ATOM 22 NE ARG A 2 -3.313 -5.034 -1.503 1.00 0.00 N ATOM 23 CZ ARG A 2 -3.673 -6.279 -1.210 1.00 0.00 C ATOM 24 NH1 ARG A 2 -2.876 -7.293 -1.514 1.00 0.00 N ATOM 25 NH2 ARG A 2 -4.834 -6.510 -0.610 1.00 0.00 N ATOM 0 H ARG A 2 -0.069 -1.045 -2.299 1.00 0.00 H new ATOM 0 HA ARG A 2 0.655 -3.718 -2.418 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.208 -1.992 -4.075 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.061 -3.716 -4.358 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.681 -2.655 -1.594 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.950 -2.843 -2.788 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.957 -5.271 -3.080 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.221 -4.971 -1.518 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.949 -4.276 -1.254 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.983 -7.119 -1.975 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.156 -8.247 -1.287 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.450 -5.732 -0.374 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.111 -7.466 -0.385 1.00 0.00 H new ATOM 39 N LEU A 3 1.555 -4.291 -4.785 1.00 0.00 N ATOM 40 CA LEU A 3 2.429 -4.584 -5.916 1.00 0.00 C ATOM 41 C LEU A 3 1.804 -5.633 -6.831 1.00 0.00 C ATOM 42 O LEU A 3 1.260 -6.634 -6.364 1.00 0.00 O ATOM 43 CB LEU A 3 3.792 -5.070 -5.421 1.00 0.00 C ATOM 44 CG LEU A 3 5.002 -4.635 -6.249 1.00 0.00 C ATOM 45 CD1 LEU A 3 6.292 -5.108 -5.599 1.00 0.00 C ATOM 46 CD2 LEU A 3 4.893 -5.166 -7.671 1.00 0.00 C ATOM 0 H LEU A 3 1.059 -5.102 -4.414 1.00 0.00 H new ATOM 0 HA LEU A 3 2.563 -3.665 -6.486 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.931 -4.718 -4.399 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.775 -6.159 -5.384 1.00 0.00 H new ATOM 0 HG LEU A 3 5.018 -3.546 -6.289 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.142 -4.789 -6.203 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.375 -4.679 -4.600 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.286 -6.196 -5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.762 -4.847 -8.246 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.851 -6.255 -7.651 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.987 -4.777 -8.136 1.00 0.00 H new ATOM 58 N CYS A 4 1.888 -5.398 -8.136 1.00 0.00 N ATOM 59 CA CYS A 4 1.332 -6.322 -9.117 1.00 0.00 C ATOM 60 C CYS A 4 2.441 -6.977 -9.936 1.00 0.00 C ATOM 61 O CYS A 4 3.042 -6.346 -10.806 1.00 0.00 O ATOM 62 CB CYS A 4 0.361 -5.591 -10.045 1.00 0.00 C ATOM 63 SG CYS A 4 -0.234 -6.598 -11.442 1.00 0.00 S ATOM 0 H CYS A 4 2.336 -4.575 -8.539 1.00 0.00 H new ATOM 0 HA CYS A 4 0.792 -7.102 -8.580 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.497 -5.254 -9.463 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.851 -4.699 -10.436 1.00 0.00 H new ATOM 68 N THR A 5 2.707 -8.248 -9.651 1.00 0.00 N ATOM 69 CA THR A 5 3.743 -8.989 -10.360 1.00 0.00 C ATOM 70 C THR A 5 3.771 -10.449 -9.923 1.00 0.00 C ATOM 71 O THR A 5 3.352 -10.784 -8.816 1.00 0.00 O ATOM 72 CB THR A 5 5.134 -8.369 -10.129 1.00 0.00 C ATOM 73 OG1 THR A 5 6.094 -8.982 -10.997 1.00 0.00 O ATOM 74 CG2 THR A 5 5.570 -8.542 -8.681 1.00 0.00 C ATOM 0 H THR A 5 2.219 -8.786 -8.934 1.00 0.00 H new ATOM 0 HA THR A 5 3.501 -8.935 -11.421 1.00 0.00 H new ATOM 0 HB THR A 5 5.073 -7.303 -10.349 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.975 -8.581 -10.845 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.555 -8.096 -8.542 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.853 -8.050 -8.024 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.615 -9.604 -8.439 1.00 0.00 H new ATOM 82 N ASN A 6 4.268 -11.315 -10.800 1.00 0.00 N ATOM 83 CA ASN A 6 4.351 -12.741 -10.504 1.00 0.00 C ATOM 84 C ASN A 6 5.801 -13.216 -10.515 1.00 0.00 C ATOM 85 O ASN A 6 6.633 -12.689 -11.254 1.00 0.00 O ATOM 86 CB ASN A 6 3.533 -13.542 -11.519 1.00 0.00 C ATOM 87 CG ASN A 6 3.189 -14.931 -11.018 1.00 0.00 C ATOM 88 OD1 ASN A 6 3.574 -15.318 -9.914 1.00 0.00 O ATOM 89 ND2 ASN A 6 2.462 -15.690 -11.829 1.00 0.00 N ATOM 0 H ASN A 6 4.619 -11.054 -11.721 1.00 0.00 H new ATOM 0 HA ASN A 6 3.942 -12.904 -9.507 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.613 -13.003 -11.747 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.094 -13.623 -12.450 1.00 0.00 H new ATOM 0 HD21 ASN A 6 2.201 -16.634 -11.546 1.00 0.00 H new ATOM 0 HD22 ASN A 6 2.165 -15.329 -12.735 1.00 0.00 H new ATOM 96 N CYS A 7 6.096 -14.215 -9.691 1.00 0.00 N ATOM 97 CA CYS A 7 7.445 -14.762 -9.604 1.00 0.00 C ATOM 98 C CYS A 7 7.885 -15.338 -10.947 1.00 0.00 C ATOM 99 O CYS A 7 9.007 -15.104 -11.398 1.00 0.00 O ATOM 100 CB CYS A 7 7.510 -15.845 -8.526 1.00 0.00 C ATOM 101 SG CYS A 7 9.089 -16.752 -8.477 1.00 0.00 S ATOM 0 H CYS A 7 5.419 -14.663 -9.073 1.00 0.00 H new ATOM 0 HA CYS A 7 8.123 -13.952 -9.336 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.337 -15.385 -7.553 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.700 -16.556 -8.691 1.00 0.00 H new ATOM 106 N CYS A 8 6.995 -16.094 -11.581 1.00 0.00 N ATOM 107 CA CYS A 8 7.289 -16.704 -12.871 1.00 0.00 C ATOM 108 C CYS A 8 7.651 -15.642 -13.906 1.00 0.00 C ATOM 109 O CYS A 8 8.704 -15.711 -14.539 1.00 0.00 O ATOM 110 CB CYS A 8 6.090 -17.519 -13.359 1.00 0.00 C ATOM 111 SG CYS A 8 6.506 -18.781 -14.605 1.00 0.00 S ATOM 0 H CYS A 8 6.063 -16.299 -11.221 1.00 0.00 H new ATOM 0 HA CYS A 8 8.144 -17.368 -12.744 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.624 -18.008 -12.503 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.349 -16.839 -13.779 1.00 0.00 H new ATOM 116 N ALA A 9 6.770 -14.661 -14.071 1.00 0.00 N ATOM 117 CA ALA A 9 6.997 -13.583 -15.026 1.00 0.00 C ATOM 118 C ALA A 9 7.625 -12.371 -14.347 1.00 0.00 C ATOM 119 O ALA A 9 7.379 -11.231 -14.738 1.00 0.00 O ATOM 120 CB ALA A 9 5.691 -13.194 -15.703 1.00 0.00 C ATOM 0 H ALA A 9 5.892 -14.590 -13.556 1.00 0.00 H new ATOM 0 HA ALA A 9 7.693 -13.943 -15.784 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.875 -12.388 -16.413 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.284 -14.057 -16.230 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.977 -12.858 -14.951 1.00 0.00 H new ATOM 126 N GLY A 10 8.437 -12.625 -13.325 1.00 0.00 N ATOM 127 CA GLY A 10 9.087 -11.544 -12.607 1.00 0.00 C ATOM 128 C GLY A 10 10.362 -11.082 -13.285 1.00 0.00 C ATOM 129 O GLY A 10 10.408 -10.944 -14.507 1.00 0.00 O ATOM 0 H GLY A 10 8.656 -13.560 -12.982 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.399 -10.703 -12.522 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.316 -11.872 -11.593 1.00 0.00 H new ATOM 133 N ARG A 11 11.399 -10.841 -12.490 1.00 0.00 N ATOM 134 CA ARG A 11 12.680 -10.390 -13.020 1.00 0.00 C ATOM 135 C ARG A 11 13.827 -11.222 -12.454 1.00 0.00 C ATOM 136 O ARG A 11 13.975 -11.351 -11.239 1.00 0.00 O ATOM 137 CB ARG A 11 12.899 -8.911 -12.692 1.00 0.00 C ATOM 138 CG ARG A 11 11.778 -8.007 -13.178 1.00 0.00 C ATOM 139 CD ARG A 11 12.151 -7.304 -14.473 1.00 0.00 C ATOM 140 NE ARG A 11 12.725 -5.983 -14.232 1.00 0.00 N ATOM 141 CZ ARG A 11 12.011 -4.929 -13.854 1.00 0.00 C ATOM 142 NH1 ARG A 11 10.702 -5.041 -13.673 1.00 0.00 N ATOM 143 NH2 ARG A 11 12.605 -3.759 -13.655 1.00 0.00 N ATOM 0 H ARG A 11 11.377 -10.951 -11.476 1.00 0.00 H new ATOM 0 HA ARG A 11 12.662 -10.517 -14.102 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.003 -8.798 -11.613 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.838 -8.584 -13.139 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.874 -8.597 -13.330 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.550 -7.265 -12.413 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.866 -7.915 -15.024 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.265 -7.206 -15.100 1.00 0.00 H new ATOM 0 HE ARG A 11 13.730 -5.863 -14.361 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.241 -5.938 -13.824 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.156 -4.230 -13.383 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.612 -3.668 -13.792 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.055 -2.951 -13.365 1.00 0.00 H new ATOM 157 N LYS A 12 14.636 -11.787 -13.344 1.00 0.00 N ATOM 158 CA LYS A 12 15.770 -12.607 -12.936 1.00 0.00 C ATOM 159 C LYS A 12 16.647 -11.862 -11.934 1.00 0.00 C ATOM 160 O LYS A 12 17.095 -10.746 -12.196 1.00 0.00 O ATOM 161 CB LYS A 12 16.601 -13.009 -14.157 1.00 0.00 C ATOM 162 CG LYS A 12 17.723 -13.981 -13.835 1.00 0.00 C ATOM 163 CD LYS A 12 18.993 -13.252 -13.431 1.00 0.00 C ATOM 164 CE LYS A 12 20.113 -13.486 -14.433 1.00 0.00 C ATOM 165 NZ LYS A 12 21.442 -13.581 -13.768 1.00 0.00 N ATOM 0 H LYS A 12 14.527 -11.692 -14.354 1.00 0.00 H new ATOM 0 HA LYS A 12 15.383 -13.506 -12.456 1.00 0.00 H new ATOM 0 HB2 LYS A 12 15.944 -13.459 -14.901 1.00 0.00 H new ATOM 0 HB3 LYS A 12 17.026 -12.112 -14.608 1.00 0.00 H new ATOM 0 HG2 LYS A 12 17.411 -14.644 -13.028 1.00 0.00 H new ATOM 0 HG3 LYS A 12 17.923 -14.608 -14.704 1.00 0.00 H new ATOM 0 HD2 LYS A 12 18.791 -12.184 -13.352 1.00 0.00 H new ATOM 0 HD3 LYS A 12 19.310 -13.590 -12.444 1.00 0.00 H new ATOM 0 HE2 LYS A 12 19.918 -14.404 -14.988 1.00 0.00 H new ATOM 0 HE3 LYS A 12 20.127 -12.672 -15.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 22.178 -13.741 -14.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 21.640 -12.696 -13.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 21.437 -14.373 -13.094 1.00 0.00 H new ATOM 179 N GLY A 13 16.891 -12.488 -10.787 1.00 0.00 N ATOM 180 CA GLY A 13 17.715 -11.870 -9.765 1.00 0.00 C ATOM 181 C GLY A 13 16.891 -11.187 -8.691 1.00 0.00 C ATOM 182 O GLY A 13 17.301 -10.164 -8.140 1.00 0.00 O ATOM 0 H GLY A 13 16.533 -13.412 -10.547 1.00 0.00 H new ATOM 0 HA2 GLY A 13 18.348 -12.629 -9.305 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.378 -11.140 -10.229 1.00 0.00 H new ATOM 186 N CYS A 14 15.726 -11.751 -8.393 1.00 0.00 N ATOM 187 CA CYS A 14 14.841 -11.190 -7.380 1.00 0.00 C ATOM 188 C CYS A 14 14.079 -12.293 -6.650 1.00 0.00 C ATOM 189 O CYS A 14 14.288 -13.478 -6.905 1.00 0.00 O ATOM 190 CB CYS A 14 13.854 -10.211 -8.020 1.00 0.00 C ATOM 191 SG CYS A 14 14.572 -8.585 -8.417 1.00 0.00 S ATOM 0 H CYS A 14 15.372 -12.597 -8.839 1.00 0.00 H new ATOM 0 HA CYS A 14 15.454 -10.656 -6.655 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.459 -10.655 -8.934 1.00 0.00 H new ATOM 0 HB3 CYS A 14 13.010 -10.069 -7.345 1.00 0.00 H new ATOM 196 N ASN A 15 13.195 -11.893 -5.742 1.00 0.00 N ATOM 197 CA ASN A 15 12.402 -12.848 -4.976 1.00 0.00 C ATOM 198 C ASN A 15 10.985 -12.327 -4.758 1.00 0.00 C ATOM 199 O ASN A 15 10.774 -11.126 -4.586 1.00 0.00 O ATOM 200 CB ASN A 15 13.068 -13.128 -3.627 1.00 0.00 C ATOM 201 CG ASN A 15 12.173 -13.921 -2.694 1.00 0.00 C ATOM 202 OD1 ASN A 15 11.665 -15.049 -3.179 1.00 0.00 O flip ATOM 203 ND2 ASN A 15 11.941 -13.525 -1.552 1.00 0.00 N flip ATOM 0 H ASN A 15 13.010 -10.915 -5.519 1.00 0.00 H new ATOM 0 HA ASN A 15 12.345 -13.776 -5.546 1.00 0.00 H new ATOM 0 HB2 ASN A 15 13.996 -13.677 -3.790 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.335 -12.183 -3.154 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.353 -12.652 -1.221 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.337 -14.069 -0.936 1.00 0.00 H new ATOM 210 N TYR A 16 10.018 -13.237 -4.766 1.00 0.00 N ATOM 211 CA TYR A 16 8.621 -12.870 -4.571 1.00 0.00 C ATOM 212 C TYR A 16 7.951 -13.794 -3.559 1.00 0.00 C ATOM 213 O TYR A 16 8.022 -15.018 -3.676 1.00 0.00 O ATOM 214 CB TYR A 16 7.868 -12.921 -5.901 1.00 0.00 C ATOM 215 CG TYR A 16 8.471 -12.040 -6.972 1.00 0.00 C ATOM 216 CD1 TYR A 16 7.971 -10.766 -7.214 1.00 0.00 C ATOM 217 CD2 TYR A 16 9.539 -12.482 -7.743 1.00 0.00 C ATOM 218 CE1 TYR A 16 8.518 -9.958 -8.192 1.00 0.00 C ATOM 219 CE2 TYR A 16 10.093 -11.680 -8.722 1.00 0.00 C ATOM 220 CZ TYR A 16 9.579 -10.419 -8.943 1.00 0.00 C ATOM 221 OH TYR A 16 10.127 -9.618 -9.918 1.00 0.00 O ATOM 0 H TYR A 16 10.176 -14.235 -4.906 1.00 0.00 H new ATOM 0 HA TYR A 16 8.590 -11.852 -4.182 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.848 -13.951 -6.258 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.833 -12.621 -5.735 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.141 -10.401 -6.627 1.00 0.00 H new ATOM 0 HD2 TYR A 16 9.943 -13.469 -7.574 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.117 -8.971 -8.368 1.00 0.00 H new ATOM 0 HE2 TYR A 16 10.924 -12.038 -9.311 1.00 0.00 H new ATOM 0 HH TYR A 16 11.100 -9.586 -9.806 1.00 0.00 H new ATOM 231 N TYR A 17 7.300 -13.200 -2.565 1.00 0.00 N ATOM 232 CA TYR A 17 6.618 -13.968 -1.531 1.00 0.00 C ATOM 233 C TYR A 17 5.132 -13.625 -1.488 1.00 0.00 C ATOM 234 O TYR A 17 4.723 -12.533 -1.883 1.00 0.00 O ATOM 235 CB TYR A 17 7.253 -13.701 -0.165 1.00 0.00 C ATOM 236 CG TYR A 17 6.631 -12.538 0.575 1.00 0.00 C ATOM 237 CD1 TYR A 17 6.627 -11.262 0.026 1.00 0.00 C ATOM 238 CD2 TYR A 17 6.049 -12.716 1.824 1.00 0.00 C ATOM 239 CE1 TYR A 17 6.060 -10.197 0.699 1.00 0.00 C ATOM 240 CE2 TYR A 17 5.479 -11.657 2.504 1.00 0.00 C ATOM 241 CZ TYR A 17 5.487 -10.399 1.937 1.00 0.00 C ATOM 242 OH TYR A 17 4.922 -9.342 2.612 1.00 0.00 O ATOM 0 H TYR A 17 7.230 -12.188 -2.454 1.00 0.00 H new ATOM 0 HA TYR A 17 6.722 -15.026 -1.773 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.167 -14.598 0.448 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.317 -13.508 -0.300 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.075 -11.100 -0.943 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.042 -13.699 2.271 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.065 -9.211 0.258 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.030 -11.813 3.474 1.00 0.00 H new ATOM 0 HH TYR A 17 5.526 -8.571 2.577 1.00 0.00 H new ATOM 252 N SER A 18 4.327 -14.567 -1.005 1.00 0.00 N ATOM 253 CA SER A 18 2.886 -14.368 -0.913 1.00 0.00 C ATOM 254 C SER A 18 2.553 -13.253 0.074 1.00 0.00 C ATOM 255 O SER A 18 3.445 -12.580 0.589 1.00 0.00 O ATOM 256 CB SER A 18 2.197 -15.665 -0.486 1.00 0.00 C ATOM 257 OG SER A 18 0.794 -15.582 -0.669 1.00 0.00 O ATOM 0 H SER A 18 4.649 -15.475 -0.671 1.00 0.00 H new ATOM 0 HA SER A 18 2.521 -14.078 -1.898 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.594 -16.499 -1.065 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.419 -15.870 0.561 1.00 0.00 H new ATOM 0 HG SER A 18 0.555 -15.955 -1.543 1.00 0.00 H new ATOM 263 N ALA A 19 1.263 -13.065 0.331 1.00 0.00 N ATOM 264 CA ALA A 19 0.812 -12.033 1.257 1.00 0.00 C ATOM 265 C ALA A 19 0.890 -12.519 2.701 1.00 0.00 C ATOM 266 O ALA A 19 1.378 -11.808 3.579 1.00 0.00 O ATOM 267 CB ALA A 19 -0.608 -11.605 0.919 1.00 0.00 C ATOM 0 H ALA A 19 0.512 -13.613 -0.089 1.00 0.00 H new ATOM 0 HA ALA A 19 1.474 -11.173 1.154 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.932 -10.834 1.618 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.637 -11.209 -0.096 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.274 -12.465 0.992 1.00 0.00 H new ATOM 273 N ASP A 20 0.408 -13.734 2.938 1.00 0.00 N ATOM 274 CA ASP A 20 0.424 -14.315 4.276 1.00 0.00 C ATOM 275 C ASP A 20 1.854 -14.470 4.784 1.00 0.00 C ATOM 276 O ASP A 20 2.086 -14.597 5.985 1.00 0.00 O ATOM 277 CB ASP A 20 -0.280 -15.673 4.273 1.00 0.00 C ATOM 278 CG ASP A 20 -1.777 -15.549 4.477 1.00 0.00 C ATOM 279 OD1 ASP A 20 -2.293 -14.413 4.416 1.00 0.00 O ATOM 280 OD2 ASP A 20 -2.433 -16.589 4.696 1.00 0.00 O ATOM 0 H ASP A 20 0.002 -14.336 2.222 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.109 -13.640 4.946 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.086 -16.178 3.327 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.141 -16.299 5.060 1.00 0.00 H new ATOM 285 N GLY A 21 2.810 -14.459 3.859 1.00 0.00 N ATOM 286 CA GLY A 21 4.205 -14.600 4.233 1.00 0.00 C ATOM 287 C GLY A 21 4.815 -15.890 3.720 1.00 0.00 C ATOM 288 O GLY A 21 5.821 -16.363 4.248 1.00 0.00 O ATOM 0 H GLY A 21 2.643 -14.355 2.858 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.770 -13.754 3.842 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.292 -14.567 5.319 1.00 0.00 H new ATOM 292 N THR A 22 4.204 -16.461 2.687 1.00 0.00 N ATOM 293 CA THR A 22 4.691 -17.705 2.104 1.00 0.00 C ATOM 294 C THR A 22 5.501 -17.440 0.840 1.00 0.00 C ATOM 295 O THR A 22 4.944 -17.130 -0.213 1.00 0.00 O ATOM 296 CB THR A 22 3.530 -18.659 1.764 1.00 0.00 C ATOM 297 OG1 THR A 22 2.803 -18.989 2.953 1.00 0.00 O ATOM 298 CG2 THR A 22 4.048 -19.931 1.110 1.00 0.00 C ATOM 0 H THR A 22 3.371 -16.082 2.237 1.00 0.00 H new ATOM 0 HA THR A 22 5.331 -18.174 2.851 1.00 0.00 H new ATOM 0 HB THR A 22 2.867 -18.153 1.062 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.066 -19.594 2.728 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.210 -20.589 0.879 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.575 -19.678 0.190 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.731 -20.439 1.792 1.00 0.00 H new ATOM 306 N PHE A 23 6.820 -17.564 0.952 1.00 0.00 N ATOM 307 CA PHE A 23 7.708 -17.337 -0.182 1.00 0.00 C ATOM 308 C PHE A 23 7.275 -18.168 -1.387 1.00 0.00 C ATOM 309 O PHE A 23 6.969 -19.354 -1.258 1.00 0.00 O ATOM 310 CB PHE A 23 9.150 -17.679 0.196 1.00 0.00 C ATOM 311 CG PHE A 23 9.345 -19.120 0.573 1.00 0.00 C ATOM 312 CD1 PHE A 23 9.089 -19.552 1.864 1.00 0.00 C ATOM 313 CD2 PHE A 23 9.786 -20.041 -0.363 1.00 0.00 C ATOM 314 CE1 PHE A 23 9.267 -20.877 2.215 1.00 0.00 C ATOM 315 CE2 PHE A 23 9.966 -21.368 -0.018 1.00 0.00 C ATOM 316 CZ PHE A 23 9.707 -21.786 1.273 1.00 0.00 C ATOM 0 H PHE A 23 7.297 -17.820 1.816 1.00 0.00 H new ATOM 0 HA PHE A 23 7.651 -16.282 -0.451 1.00 0.00 H new ATOM 0 HB2 PHE A 23 9.804 -17.439 -0.643 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.458 -17.049 1.030 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.746 -18.845 2.605 1.00 0.00 H new ATOM 0 HD2 PHE A 23 9.992 -19.719 -1.373 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.062 -21.201 3.225 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.309 -22.077 -0.757 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.848 -22.822 1.545 1.00 0.00 H new ATOM 326 N ILE A 24 7.251 -17.537 -2.556 1.00 0.00 N ATOM 327 CA ILE A 24 6.856 -18.217 -3.783 1.00 0.00 C ATOM 328 C ILE A 24 8.058 -18.863 -4.465 1.00 0.00 C ATOM 329 O ILE A 24 8.125 -20.084 -4.603 1.00 0.00 O ATOM 330 CB ILE A 24 6.179 -17.249 -4.770 1.00 0.00 C ATOM 331 CG1 ILE A 24 5.141 -16.390 -4.045 1.00 0.00 C ATOM 332 CG2 ILE A 24 5.531 -18.022 -5.910 1.00 0.00 C ATOM 333 CD1 ILE A 24 4.012 -17.192 -3.435 1.00 0.00 C ATOM 0 H ILE A 24 7.501 -16.556 -2.679 1.00 0.00 H new ATOM 0 HA ILE A 24 6.143 -18.991 -3.499 1.00 0.00 H new ATOM 0 HB ILE A 24 6.940 -16.590 -5.189 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.637 -15.821 -3.259 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.725 -15.668 -4.747 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.056 -17.324 -6.600 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.292 -18.595 -6.440 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.780 -18.702 -5.508 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.314 -16.518 -2.938 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.490 -17.740 -4.219 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.417 -17.896 -2.708 1.00 0.00 H new ATOM 345 N CYS A 25 9.007 -18.034 -4.888 1.00 0.00 N ATOM 346 CA CYS A 25 10.208 -18.522 -5.554 1.00 0.00 C ATOM 347 C CYS A 25 11.132 -17.366 -5.925 1.00 0.00 C ATOM 348 O CYS A 25 10.727 -16.204 -5.906 1.00 0.00 O ATOM 349 CB CYS A 25 9.834 -19.314 -6.809 1.00 0.00 C ATOM 350 SG CYS A 25 8.532 -18.536 -7.818 1.00 0.00 S ATOM 0 H CYS A 25 8.967 -17.020 -4.781 1.00 0.00 H new ATOM 0 HA CYS A 25 10.736 -19.178 -4.862 1.00 0.00 H new ATOM 0 HB2 CYS A 25 10.725 -19.444 -7.423 1.00 0.00 H new ATOM 0 HB3 CYS A 25 9.503 -20.309 -6.512 1.00 0.00 H new ATOM 355 N GLU A 26 12.375 -17.694 -6.262 1.00 0.00 N ATOM 356 CA GLU A 26 13.357 -16.683 -6.638 1.00 0.00 C ATOM 357 C GLU A 26 14.217 -17.165 -7.802 1.00 0.00 C ATOM 358 O GLU A 26 14.170 -18.335 -8.180 1.00 0.00 O ATOM 359 CB GLU A 26 14.246 -16.336 -5.442 1.00 0.00 C ATOM 360 CG GLU A 26 14.733 -17.552 -4.672 1.00 0.00 C ATOM 361 CD GLU A 26 15.667 -18.424 -5.489 1.00 0.00 C ATOM 362 OE1 GLU A 26 16.836 -18.027 -5.678 1.00 0.00 O ATOM 363 OE2 GLU A 26 15.229 -19.503 -5.939 1.00 0.00 O ATOM 0 H GLU A 26 12.726 -18.651 -6.282 1.00 0.00 H new ATOM 0 HA GLU A 26 12.818 -15.790 -6.954 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.109 -15.770 -5.793 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.692 -15.686 -4.765 1.00 0.00 H new ATOM 0 HG2 GLU A 26 15.246 -17.224 -3.768 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.875 -18.144 -4.354 1.00 0.00 H new ATOM 370 N GLY A 27 15.001 -16.253 -8.368 1.00 0.00 N ATOM 371 CA GLY A 27 15.860 -16.603 -9.484 1.00 0.00 C ATOM 372 C GLY A 27 15.093 -17.229 -10.632 1.00 0.00 C ATOM 373 O GLY A 27 15.293 -18.400 -10.954 1.00 0.00 O ATOM 0 H GLY A 27 15.057 -15.278 -8.074 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.373 -15.709 -9.838 1.00 0.00 H new ATOM 0 HA3 GLY A 27 16.628 -17.297 -9.143 1.00 0.00 H new ATOM 377 N GLU A 28 14.213 -16.448 -11.250 1.00 0.00 N ATOM 378 CA GLU A 28 13.412 -16.935 -12.366 1.00 0.00 C ATOM 379 C GLU A 28 13.972 -16.438 -13.696 1.00 0.00 C ATOM 380 O GLU A 28 14.975 -15.725 -13.731 1.00 0.00 O ATOM 381 CB GLU A 28 11.957 -16.486 -12.214 1.00 0.00 C ATOM 382 CG GLU A 28 11.043 -17.562 -11.654 1.00 0.00 C ATOM 383 CD GLU A 28 11.524 -18.101 -10.320 1.00 0.00 C ATOM 384 OE1 GLU A 28 11.976 -17.292 -9.483 1.00 0.00 O ATOM 385 OE2 GLU A 28 11.450 -19.330 -10.114 1.00 0.00 O ATOM 0 H GLU A 28 14.037 -15.476 -10.997 1.00 0.00 H new ATOM 0 HA GLU A 28 13.451 -18.024 -12.359 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.921 -15.614 -11.560 1.00 0.00 H new ATOM 0 HB3 GLU A 28 11.579 -16.171 -13.187 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.039 -17.155 -11.536 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.973 -18.382 -12.369 1.00 0.00 H new ATOM 392 N SER A 29 13.317 -16.821 -14.788 1.00 0.00 N ATOM 393 CA SER A 29 13.752 -16.418 -16.120 1.00 0.00 C ATOM 394 C SER A 29 13.854 -14.899 -16.223 1.00 0.00 C ATOM 395 O SER A 29 13.323 -14.173 -15.382 1.00 0.00 O ATOM 396 CB SER A 29 12.782 -16.948 -17.178 1.00 0.00 C ATOM 397 OG SER A 29 13.461 -17.259 -18.382 1.00 0.00 O ATOM 0 H SER A 29 12.484 -17.409 -14.776 1.00 0.00 H new ATOM 0 HA SER A 29 14.740 -16.843 -16.296 1.00 0.00 H new ATOM 0 HB2 SER A 29 12.278 -17.838 -16.801 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.010 -16.204 -17.374 1.00 0.00 H new ATOM 0 HG SER A 29 13.897 -18.132 -18.296 1.00 0.00 H new ATOM 403 N ASP A 30 14.538 -14.427 -17.258 1.00 0.00 N ATOM 404 CA ASP A 30 14.710 -12.995 -17.473 1.00 0.00 C ATOM 405 C ASP A 30 13.482 -12.397 -18.153 1.00 0.00 C ATOM 406 O ASP A 30 12.685 -13.097 -18.778 1.00 0.00 O ATOM 407 CB ASP A 30 15.957 -12.730 -18.318 1.00 0.00 C ATOM 408 CG ASP A 30 17.161 -12.362 -17.474 1.00 0.00 C ATOM 409 OD1 ASP A 30 17.459 -11.155 -17.360 1.00 0.00 O ATOM 410 OD2 ASP A 30 17.805 -13.281 -16.927 1.00 0.00 O ATOM 0 H ASP A 30 14.983 -15.015 -17.962 1.00 0.00 H new ATOM 0 HA ASP A 30 14.833 -12.518 -16.500 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.188 -13.617 -18.908 1.00 0.00 H new ATOM 0 HB3 ASP A 30 15.751 -11.924 -19.022 1.00 0.00 H new ATOM 415 N PRO A 31 13.324 -11.071 -18.030 1.00 0.00 N ATOM 416 CA PRO A 31 12.196 -10.349 -18.625 1.00 0.00 C ATOM 417 C PRO A 31 12.280 -10.296 -20.147 1.00 0.00 C ATOM 418 O PRO A 31 11.259 -10.281 -20.834 1.00 0.00 O ATOM 419 CB PRO A 31 12.322 -8.943 -18.033 1.00 0.00 C ATOM 420 CG PRO A 31 13.766 -8.801 -17.698 1.00 0.00 C ATOM 421 CD PRO A 31 14.235 -10.174 -17.300 1.00 0.00 C ATOM 0 HA PRO A 31 11.243 -10.833 -18.410 1.00 0.00 H new ATOM 0 HB2 PRO A 31 12.005 -8.183 -18.747 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.697 -8.829 -17.147 1.00 0.00 H new ATOM 0 HG2 PRO A 31 14.330 -8.428 -18.553 1.00 0.00 H new ATOM 0 HG3 PRO A 31 13.910 -8.089 -16.886 1.00 0.00 H new ATOM 0 HD2 PRO A 31 15.275 -10.341 -17.582 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.169 -10.324 -16.222 1.00 0.00 H new ATOM 429 N ASN A 32 13.503 -10.268 -20.667 1.00 0.00 N ATOM 430 CA ASN A 32 13.719 -10.217 -22.108 1.00 0.00 C ATOM 431 C ASN A 32 12.973 -11.347 -22.811 1.00 0.00 C ATOM 432 O ASN A 32 12.190 -11.109 -23.730 1.00 0.00 O ATOM 433 CB ASN A 32 15.214 -10.304 -22.424 1.00 0.00 C ATOM 434 CG ASN A 32 16.002 -9.164 -21.809 1.00 0.00 C ATOM 435 OD1 ASN A 32 15.428 -8.217 -21.272 1.00 0.00 O ATOM 436 ND2 ASN A 32 17.325 -9.250 -21.886 1.00 0.00 N ATOM 0 H ASN A 32 14.359 -10.280 -20.112 1.00 0.00 H new ATOM 0 HA ASN A 32 13.331 -9.267 -22.475 1.00 0.00 H new ATOM 0 HB2 ASN A 32 15.606 -11.253 -22.057 1.00 0.00 H new ATOM 0 HB3 ASN A 32 15.355 -10.298 -23.505 1.00 0.00 H new ATOM 0 HD21 ASN A 32 17.908 -8.512 -21.491 1.00 0.00 H new ATOM 0 HD22 ASN A 32 17.758 -10.054 -22.341 1.00 0.00 H new ATOM 443 N ASN A 33 13.221 -12.576 -22.372 1.00 0.00 N ATOM 444 CA ASN A 33 12.573 -13.743 -22.958 1.00 0.00 C ATOM 445 C ASN A 33 12.366 -14.834 -21.912 1.00 0.00 C ATOM 446 O ASN A 33 13.054 -15.855 -21.899 1.00 0.00 O ATOM 447 CB ASN A 33 13.408 -14.287 -24.120 1.00 0.00 C ATOM 448 CG ASN A 33 12.577 -15.085 -25.105 1.00 0.00 C ATOM 449 OD1 ASN A 33 11.771 -15.929 -24.714 1.00 0.00 O ATOM 450 ND2 ASN A 33 12.770 -14.821 -26.392 1.00 0.00 N ATOM 0 H ASN A 33 13.867 -12.790 -21.612 1.00 0.00 H new ATOM 0 HA ASN A 33 11.597 -13.435 -23.333 1.00 0.00 H new ATOM 0 HB2 ASN A 33 13.886 -13.457 -24.641 1.00 0.00 H new ATOM 0 HB3 ASN A 33 14.205 -14.918 -23.727 1.00 0.00 H new ATOM 0 HD21 ASN A 33 12.239 -15.326 -27.101 1.00 0.00 H new ATOM 0 HD22 ASN A 33 13.449 -14.113 -26.671 1.00 0.00 H new ATOM 457 N PRO A 34 11.395 -14.615 -21.013 1.00 0.00 N ATOM 458 CA PRO A 34 11.074 -15.568 -19.946 1.00 0.00 C ATOM 459 C PRO A 34 10.426 -16.841 -20.482 1.00 0.00 C ATOM 460 O PRO A 34 9.706 -16.810 -21.480 1.00 0.00 O ATOM 461 CB PRO A 34 10.089 -14.796 -19.065 1.00 0.00 C ATOM 462 CG PRO A 34 9.469 -13.796 -19.978 1.00 0.00 C ATOM 463 CD PRO A 34 10.536 -13.420 -20.968 1.00 0.00 C ATOM 0 HA PRO A 34 11.966 -15.904 -19.417 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.338 -15.459 -18.635 1.00 0.00 H new ATOM 0 HB3 PRO A 34 10.599 -14.310 -18.233 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.599 -14.216 -20.483 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.126 -12.922 -19.424 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.114 -13.191 -21.947 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.090 -12.538 -20.646 1.00 0.00 H new ATOM 471 N LYS A 35 10.685 -17.958 -19.812 1.00 0.00 N ATOM 472 CA LYS A 35 10.126 -19.242 -20.218 1.00 0.00 C ATOM 473 C LYS A 35 8.605 -19.235 -20.098 1.00 0.00 C ATOM 474 O LYS A 35 8.001 -18.205 -19.803 1.00 0.00 O ATOM 475 CB LYS A 35 10.711 -20.370 -19.365 1.00 0.00 C ATOM 476 CG LYS A 35 12.214 -20.527 -19.513 1.00 0.00 C ATOM 477 CD LYS A 35 12.648 -21.967 -19.297 1.00 0.00 C ATOM 478 CE LYS A 35 12.693 -22.320 -17.819 1.00 0.00 C ATOM 479 NZ LYS A 35 13.883 -21.732 -17.144 1.00 0.00 N ATOM 0 H LYS A 35 11.279 -18.000 -18.984 1.00 0.00 H new ATOM 0 HA LYS A 35 10.390 -19.411 -21.262 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.475 -20.182 -18.318 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.228 -21.308 -19.637 1.00 0.00 H new ATOM 0 HG2 LYS A 35 12.519 -20.199 -20.507 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.721 -19.882 -18.795 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.959 -22.637 -19.811 1.00 0.00 H new ATOM 0 HD3 LYS A 35 13.632 -22.122 -19.739 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.786 -21.962 -17.332 1.00 0.00 H new ATOM 0 HE3 LYS A 35 12.709 -23.404 -17.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.952 -22.104 -16.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 14.742 -21.984 -17.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 13.787 -20.697 -17.111 1.00 0.00 H new ATOM 493 N ALA A 36 7.993 -20.392 -20.328 1.00 0.00 N ATOM 494 CA ALA A 36 6.543 -20.520 -20.241 1.00 0.00 C ATOM 495 C ALA A 36 6.022 -19.973 -18.916 1.00 0.00 C ATOM 496 O ALA A 36 6.161 -20.611 -17.872 1.00 0.00 O ATOM 497 CB ALA A 36 6.131 -21.974 -20.413 1.00 0.00 C ATOM 0 H ALA A 36 8.478 -21.254 -20.576 1.00 0.00 H new ATOM 0 HA ALA A 36 6.102 -19.931 -21.045 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.046 -22.055 -20.346 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.462 -22.333 -21.387 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.589 -22.577 -19.629 1.00 0.00 H new ATOM 503 N CYS A 37 5.423 -18.788 -18.966 1.00 0.00 N ATOM 504 CA CYS A 37 4.881 -18.154 -17.770 1.00 0.00 C ATOM 505 C CYS A 37 3.568 -17.442 -18.079 1.00 0.00 C ATOM 506 O CYS A 37 3.275 -17.096 -19.223 1.00 0.00 O ATOM 507 CB CYS A 37 5.891 -17.159 -17.194 1.00 0.00 C ATOM 508 SG CYS A 37 7.231 -17.932 -16.232 1.00 0.00 S ATOM 0 H CYS A 37 5.301 -18.247 -19.822 1.00 0.00 H new ATOM 0 HA CYS A 37 4.686 -18.932 -17.032 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.329 -16.587 -18.012 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.363 -16.450 -16.557 1.00 0.00 H new ATOM 513 N PRO A 38 2.757 -17.217 -17.034 1.00 0.00 N ATOM 514 CA PRO A 38 1.462 -16.544 -17.169 1.00 0.00 C ATOM 515 C PRO A 38 1.610 -15.062 -17.497 1.00 0.00 C ATOM 516 O PRO A 38 2.703 -14.503 -17.407 1.00 0.00 O ATOM 517 CB PRO A 38 0.824 -16.724 -15.789 1.00 0.00 C ATOM 518 CG PRO A 38 1.975 -16.890 -14.858 1.00 0.00 C ATOM 519 CD PRO A 38 3.042 -17.603 -15.642 1.00 0.00 C ATOM 0 HA PRO A 38 0.871 -16.958 -17.985 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.217 -15.860 -15.518 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.168 -17.594 -15.767 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.332 -15.923 -14.503 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.686 -17.466 -13.979 1.00 0.00 H new ATOM 0 HD2 PRO A 38 4.041 -17.293 -15.335 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.987 -18.683 -15.505 1.00 0.00 H new ATOM 527 N ARG A 39 0.504 -14.431 -17.879 1.00 0.00 N ATOM 528 CA ARG A 39 0.512 -13.015 -18.222 1.00 0.00 C ATOM 529 C ARG A 39 -0.303 -12.207 -17.216 1.00 0.00 C ATOM 530 O ARG A 39 0.043 -11.072 -16.891 1.00 0.00 O ATOM 531 CB ARG A 39 -0.046 -12.806 -19.631 1.00 0.00 C ATOM 532 CG ARG A 39 0.934 -13.170 -20.734 1.00 0.00 C ATOM 533 CD ARG A 39 2.181 -12.300 -20.681 1.00 0.00 C ATOM 534 NE ARG A 39 1.855 -10.884 -20.541 1.00 0.00 N ATOM 535 CZ ARG A 39 2.743 -9.954 -20.207 1.00 0.00 C ATOM 536 NH1 ARG A 39 4.005 -10.291 -19.979 1.00 0.00 N ATOM 537 NH2 ARG A 39 2.370 -8.686 -20.100 1.00 0.00 N ATOM 0 H ARG A 39 -0.409 -14.879 -17.959 1.00 0.00 H new ATOM 0 HA ARG A 39 1.544 -12.666 -18.192 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.950 -13.404 -19.747 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.338 -11.762 -19.746 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.216 -14.219 -20.640 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.450 -13.056 -21.704 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.806 -12.613 -19.844 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.766 -12.449 -21.589 1.00 0.00 H new ATOM 0 HE ARG A 39 0.892 -10.592 -20.709 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.295 -11.265 -20.060 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.686 -9.576 -19.723 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.400 -8.423 -20.274 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.053 -7.973 -19.843 1.00 0.00 H new ATOM 551 N ASN A 40 -1.386 -12.801 -16.727 1.00 0.00 N ATOM 552 CA ASN A 40 -2.251 -12.137 -15.759 1.00 0.00 C ATOM 553 C ASN A 40 -1.444 -11.622 -14.571 1.00 0.00 C ATOM 554 O ASN A 40 -0.253 -11.909 -14.445 1.00 0.00 O ATOM 555 CB ASN A 40 -3.339 -13.097 -15.272 1.00 0.00 C ATOM 556 CG ASN A 40 -4.647 -12.914 -16.018 1.00 0.00 C ATOM 557 OD1 ASN A 40 -5.111 -11.791 -16.214 1.00 0.00 O ATOM 558 ND2 ASN A 40 -5.248 -14.021 -16.437 1.00 0.00 N ATOM 0 H ASN A 40 -1.686 -13.741 -16.985 1.00 0.00 H new ATOM 0 HA ASN A 40 -2.721 -11.286 -16.253 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -2.995 -14.124 -15.394 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -3.507 -12.941 -14.206 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -6.131 -13.961 -16.944 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -4.827 -14.931 -16.252 1.00 0.00 H new ATOM 565 N CYS A 41 -2.100 -10.861 -13.702 1.00 0.00 N ATOM 566 CA CYS A 41 -1.444 -10.306 -12.524 1.00 0.00 C ATOM 567 C CYS A 41 -1.518 -11.279 -11.351 1.00 0.00 C ATOM 568 O CYS A 41 -2.501 -12.002 -11.191 1.00 0.00 O ATOM 569 CB CYS A 41 -2.089 -8.973 -12.136 1.00 0.00 C ATOM 570 SG CYS A 41 -1.278 -8.134 -10.738 1.00 0.00 S ATOM 0 H CYS A 41 -3.086 -10.614 -13.791 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.395 -10.138 -12.768 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.076 -8.310 -13.001 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.135 -9.147 -11.884 1.00 0.00 H new ATOM 575 N ASP A 42 -0.471 -11.292 -10.533 1.00 0.00 N ATOM 576 CA ASP A 42 -0.416 -12.175 -9.374 1.00 0.00 C ATOM 577 C ASP A 42 -0.551 -11.380 -8.079 1.00 0.00 C ATOM 578 O ASP A 42 0.436 -10.978 -7.463 1.00 0.00 O ATOM 579 CB ASP A 42 0.894 -12.964 -9.369 1.00 0.00 C ATOM 580 CG ASP A 42 0.800 -14.237 -8.552 1.00 0.00 C ATOM 581 OD1 ASP A 42 1.108 -15.317 -9.098 1.00 0.00 O ATOM 582 OD2 ASP A 42 0.418 -14.154 -7.366 1.00 0.00 O ATOM 0 H ASP A 42 0.352 -10.701 -10.651 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.251 -12.873 -9.439 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.169 -13.213 -10.394 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.691 -12.337 -8.969 1.00 0.00 H new ATOM 587 N PRO A 43 -1.802 -11.147 -7.655 1.00 0.00 N ATOM 588 CA PRO A 43 -2.096 -10.399 -6.429 1.00 0.00 C ATOM 589 C PRO A 43 -1.709 -11.170 -5.172 1.00 0.00 C ATOM 590 O PRO A 43 -1.753 -10.634 -4.066 1.00 0.00 O ATOM 591 CB PRO A 43 -3.613 -10.201 -6.490 1.00 0.00 C ATOM 592 CG PRO A 43 -4.108 -11.326 -7.331 1.00 0.00 C ATOM 593 CD PRO A 43 -3.026 -11.597 -8.339 1.00 0.00 C ATOM 0 HA PRO A 43 -1.532 -9.468 -6.375 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -4.056 -10.226 -5.494 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.869 -9.236 -6.928 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.306 -12.209 -6.724 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.044 -11.062 -7.824 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.975 -12.654 -8.600 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.193 -11.048 -9.266 1.00 0.00 H new ATOM 601 N ASN A 44 -1.330 -12.431 -5.351 1.00 0.00 N ATOM 602 CA ASN A 44 -0.935 -13.276 -4.229 1.00 0.00 C ATOM 603 C ASN A 44 0.384 -12.800 -3.628 1.00 0.00 C ATOM 604 O ASN A 44 0.621 -12.952 -2.429 1.00 0.00 O ATOM 605 CB ASN A 44 -0.806 -14.732 -4.682 1.00 0.00 C ATOM 606 CG ASN A 44 -1.319 -15.709 -3.641 1.00 0.00 C ATOM 607 OD1 ASN A 44 -0.581 -16.571 -3.166 1.00 0.00 O ATOM 608 ND2 ASN A 44 -2.591 -15.577 -3.283 1.00 0.00 N ATOM 0 H ASN A 44 -1.288 -12.890 -6.261 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.708 -13.207 -3.464 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -1.359 -14.871 -5.611 1.00 0.00 H new ATOM 0 HB3 ASN A 44 0.240 -14.951 -4.898 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -2.993 -16.205 -2.587 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -3.166 -14.847 -3.704 1.00 0.00 H new ATOM 615 N ILE A 45 1.238 -12.225 -4.467 1.00 0.00 N ATOM 616 CA ILE A 45 2.531 -11.726 -4.018 1.00 0.00 C ATOM 617 C ILE A 45 2.410 -10.314 -3.454 1.00 0.00 C ATOM 618 O ILE A 45 1.914 -9.408 -4.122 1.00 0.00 O ATOM 619 CB ILE A 45 3.562 -11.722 -5.163 1.00 0.00 C ATOM 620 CG1 ILE A 45 3.897 -13.155 -5.581 1.00 0.00 C ATOM 621 CG2 ILE A 45 4.820 -10.980 -4.739 1.00 0.00 C ATOM 622 CD1 ILE A 45 3.342 -13.534 -6.936 1.00 0.00 C ATOM 0 H ILE A 45 1.058 -12.093 -5.462 1.00 0.00 H new ATOM 0 HA ILE A 45 2.874 -12.400 -3.233 1.00 0.00 H new ATOM 0 HB ILE A 45 3.130 -11.205 -6.020 1.00 0.00 H new ATOM 0 HG12 ILE A 45 4.980 -13.277 -5.594 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.507 -13.844 -4.832 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.539 -10.985 -5.558 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.567 -9.951 -4.485 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.257 -11.471 -3.870 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.618 -14.563 -7.167 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.256 -13.444 -6.922 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.752 -12.869 -7.696 1.00 0.00 H new ATOM 634 N ALA A 46 2.867 -10.135 -2.219 1.00 0.00 N ATOM 635 CA ALA A 46 2.814 -8.834 -1.565 1.00 0.00 C ATOM 636 C ALA A 46 3.796 -7.858 -2.204 1.00 0.00 C ATOM 637 O ALA A 46 3.422 -6.754 -2.600 1.00 0.00 O ATOM 638 CB ALA A 46 3.100 -8.977 -0.078 1.00 0.00 C ATOM 0 H ALA A 46 3.278 -10.876 -1.651 1.00 0.00 H new ATOM 0 HA ALA A 46 1.809 -8.432 -1.692 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.057 -7.997 0.397 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.356 -9.632 0.374 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.093 -9.405 0.062 1.00 0.00 H new ATOM 644 N TYR A 47 5.055 -8.272 -2.300 1.00 0.00 N ATOM 645 CA TYR A 47 6.093 -7.432 -2.887 1.00 0.00 C ATOM 646 C TYR A 47 7.332 -8.255 -3.225 1.00 0.00 C ATOM 647 O TYR A 47 7.473 -9.396 -2.785 1.00 0.00 O ATOM 648 CB TYR A 47 6.464 -6.299 -1.930 1.00 0.00 C ATOM 649 CG TYR A 47 6.814 -6.773 -0.537 1.00 0.00 C ATOM 650 CD1 TYR A 47 7.976 -7.497 -0.300 1.00 0.00 C ATOM 651 CD2 TYR A 47 5.982 -6.498 0.541 1.00 0.00 C ATOM 652 CE1 TYR A 47 8.300 -7.932 0.970 1.00 0.00 C ATOM 653 CE2 TYR A 47 6.299 -6.928 1.815 1.00 0.00 C ATOM 654 CZ TYR A 47 7.458 -7.645 2.024 1.00 0.00 C ATOM 655 OH TYR A 47 7.776 -8.077 3.292 1.00 0.00 O ATOM 0 H TYR A 47 5.381 -9.184 -1.979 1.00 0.00 H new ATOM 0 HA TYR A 47 5.700 -7.004 -3.809 1.00 0.00 H new ATOM 0 HB2 TYR A 47 7.311 -5.750 -2.341 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.630 -5.599 -1.868 1.00 0.00 H new ATOM 0 HD1 TYR A 47 8.637 -7.723 -1.123 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.072 -5.939 0.380 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.207 -8.494 1.137 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.643 -6.704 2.643 1.00 0.00 H new ATOM 0 HH TYR A 47 7.079 -7.791 3.919 1.00 0.00 H new ATOM 665 N SER A 48 8.230 -7.666 -4.009 1.00 0.00 N ATOM 666 CA SER A 48 9.457 -8.344 -4.409 1.00 0.00 C ATOM 667 C SER A 48 10.632 -7.896 -3.545 1.00 0.00 C ATOM 668 O SER A 48 10.668 -6.762 -3.065 1.00 0.00 O ATOM 669 CB SER A 48 9.760 -8.069 -5.883 1.00 0.00 C ATOM 670 OG SER A 48 10.551 -6.903 -6.033 1.00 0.00 O ATOM 0 H SER A 48 8.130 -6.721 -4.379 1.00 0.00 H new ATOM 0 HA SER A 48 9.313 -9.415 -4.269 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.281 -8.923 -6.316 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.827 -7.952 -6.434 1.00 0.00 H new ATOM 0 HG SER A 48 11.477 -7.159 -6.226 1.00 0.00 H new ATOM 676 N LEU A 49 11.592 -8.793 -3.351 1.00 0.00 N ATOM 677 CA LEU A 49 12.770 -8.491 -2.545 1.00 0.00 C ATOM 678 C LEU A 49 14.050 -8.733 -3.339 1.00 0.00 C ATOM 679 O LEU A 49 14.498 -9.871 -3.483 1.00 0.00 O ATOM 680 CB LEU A 49 12.775 -9.344 -1.275 1.00 0.00 C ATOM 681 CG LEU A 49 11.596 -9.139 -0.323 1.00 0.00 C ATOM 682 CD1 LEU A 49 11.317 -7.656 -0.132 1.00 0.00 C ATOM 683 CD2 LEU A 49 10.359 -9.853 -0.845 1.00 0.00 C ATOM 0 H LEU A 49 11.578 -9.736 -3.741 1.00 0.00 H new ATOM 0 HA LEU A 49 12.730 -7.438 -2.268 1.00 0.00 H new ATOM 0 HB2 LEU A 49 12.802 -10.394 -1.567 1.00 0.00 H new ATOM 0 HB3 LEU A 49 13.696 -9.141 -0.729 1.00 0.00 H new ATOM 0 HG LEU A 49 11.856 -9.567 0.645 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.475 -7.529 0.548 1.00 0.00 H new ATOM 0 HD12 LEU A 49 12.199 -7.171 0.287 1.00 0.00 H new ATOM 0 HD13 LEU A 49 11.077 -7.204 -1.094 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.530 -9.696 -0.155 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.096 -9.455 -1.825 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.564 -10.920 -0.930 1.00 0.00 H new ATOM 695 N CYS A 50 14.635 -7.655 -3.851 1.00 0.00 N ATOM 696 CA CYS A 50 15.864 -7.749 -4.629 1.00 0.00 C ATOM 697 C CYS A 50 17.040 -7.152 -3.861 1.00 0.00 C ATOM 698 O CYS A 50 16.854 -6.341 -2.954 1.00 0.00 O ATOM 699 CB CYS A 50 15.699 -7.031 -5.970 1.00 0.00 C ATOM 700 SG CYS A 50 14.154 -7.436 -6.845 1.00 0.00 S ATOM 0 H CYS A 50 14.277 -6.706 -3.741 1.00 0.00 H new ATOM 0 HA CYS A 50 16.070 -8.804 -4.812 1.00 0.00 H new ATOM 0 HB2 CYS A 50 15.737 -5.955 -5.801 1.00 0.00 H new ATOM 0 HB3 CYS A 50 16.544 -7.283 -6.611 1.00 0.00 H new TER 705 CYS A 50