USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 323 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 Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0.781 K(o=0.78,f=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0218 USER MOD Single : A 14 ASN : amide:sc= -0.0316 X(o=-0.032,f=-0.032) USER MOD Single : A 17 LYS NZ :NH3+ 167:sc= 1.06 (180deg=0.551) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -1.46! C(o=-1.5!,f=-3.2!) USER MOD Single : A 26 SER OG : rot 71:sc= 0.191 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.355 X(o=-0.36,f=0) USER MOD Single : A 30 SER OG : rot 67:sc= 0.648 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.156 USER MOD Single : A 35 TYR OH : rot 66:sc= 1.07 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.119 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.108 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.114 -8.952 -7.597 1.00 0.00 N ATOM 2 CA ASP A 1 -9.567 -7.843 -8.409 1.00 0.00 C ATOM 3 C ASP A 1 -10.134 -6.509 -7.940 1.00 0.00 C ATOM 4 O ASP A 1 -11.167 -6.053 -8.435 1.00 0.00 O ATOM 5 CB ASP A 1 -9.878 -8.065 -9.892 1.00 0.00 C ATOM 6 CG ASP A 1 -9.550 -6.854 -10.744 1.00 0.00 C ATOM 7 OD1 ASP A 1 -8.458 -6.277 -10.576 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.384 -6.476 -11.592 1.00 0.00 O ATOM 0 H1 ASP A 1 -9.718 -9.854 -7.930 1.00 0.00 H new ATOM 0 H2 ASP A 1 -9.860 -8.809 -6.599 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.150 -8.973 -7.691 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.485 -7.821 -8.281 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -9.312 -8.923 -10.254 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.934 -8.309 -10.005 1.00 0.00 H new ATOM 15 N GLN A 2 -9.446 -5.909 -6.968 1.00 0.00 N ATOM 16 CA GLN A 2 -9.821 -4.613 -6.391 1.00 0.00 C ATOM 17 C GLN A 2 -8.953 -4.353 -5.164 1.00 0.00 C ATOM 18 O GLN A 2 -8.621 -3.212 -4.839 1.00 0.00 O ATOM 19 CB GLN A 2 -11.321 -4.555 -6.031 1.00 0.00 C ATOM 20 CG GLN A 2 -11.629 -4.704 -4.551 1.00 0.00 C ATOM 21 CD GLN A 2 -13.064 -5.113 -4.297 1.00 0.00 C ATOM 22 OE1 GLN A 2 -13.995 -4.376 -4.624 1.00 0.00 O ATOM 23 NE2 GLN A 2 -13.254 -6.286 -3.716 1.00 0.00 N ATOM 0 H GLN A 2 -8.605 -6.311 -6.554 1.00 0.00 H new ATOM 0 HA GLN A 2 -9.651 -3.834 -7.134 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -11.727 -3.605 -6.378 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -11.842 -5.342 -6.577 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -10.960 -5.447 -4.117 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -11.428 -3.760 -4.044 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -12.454 -6.865 -3.462 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -14.201 -6.612 -3.522 1.00 0.00 H new ATOM 32 N GLU A 3 -8.581 -5.438 -4.499 1.00 0.00 N ATOM 33 CA GLU A 3 -7.650 -5.396 -3.382 1.00 0.00 C ATOM 34 C GLU A 3 -6.273 -5.810 -3.879 1.00 0.00 C ATOM 35 O GLU A 3 -5.559 -6.581 -3.236 1.00 0.00 O ATOM 36 CB GLU A 3 -8.107 -6.332 -2.254 1.00 0.00 C ATOM 37 CG GLU A 3 -9.608 -6.604 -2.243 1.00 0.00 C ATOM 38 CD GLU A 3 -10.022 -7.700 -3.205 1.00 0.00 C ATOM 39 OE1 GLU A 3 -9.233 -8.038 -4.113 1.00 0.00 O ATOM 40 OE2 GLU A 3 -11.153 -8.210 -3.075 1.00 0.00 O ATOM 0 H GLU A 3 -8.918 -6.375 -4.720 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.614 -4.383 -2.982 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.577 -7.280 -2.345 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.820 -5.897 -1.296 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -9.913 -6.880 -1.234 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -10.139 -5.687 -2.497 1.00 0.00 H new ATOM 47 N SER A 4 -5.930 -5.316 -5.053 1.00 0.00 N ATOM 48 CA SER A 4 -4.673 -5.641 -5.690 1.00 0.00 C ATOM 49 C SER A 4 -3.965 -4.359 -6.108 1.00 0.00 C ATOM 50 O SER A 4 -4.527 -3.541 -6.841 1.00 0.00 O ATOM 51 CB SER A 4 -4.931 -6.536 -6.902 1.00 0.00 C ATOM 52 OG SER A 4 -6.237 -7.103 -6.844 1.00 0.00 O ATOM 0 H SER A 4 -6.517 -4.678 -5.591 1.00 0.00 H new ATOM 0 HA SER A 4 -4.033 -6.178 -4.990 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.822 -5.955 -7.818 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.186 -7.331 -6.938 1.00 0.00 H new ATOM 0 HG SER A 4 -6.382 -7.671 -7.629 1.00 0.00 H new ATOM 58 N CYS A 5 -2.749 -4.178 -5.629 1.00 0.00 N ATOM 59 CA CYS A 5 -2.001 -2.965 -5.896 1.00 0.00 C ATOM 60 C CYS A 5 -1.263 -3.067 -7.219 1.00 0.00 C ATOM 61 O CYS A 5 -0.723 -4.116 -7.559 1.00 0.00 O ATOM 62 CB CYS A 5 -1.010 -2.696 -4.763 1.00 0.00 C ATOM 63 SG CYS A 5 -0.810 -0.930 -4.360 1.00 0.00 S ATOM 0 H CYS A 5 -2.257 -4.859 -5.051 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.706 -2.136 -5.957 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.341 -3.227 -3.870 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.039 -3.108 -5.037 1.00 0.00 H new ATOM 68 N LYS A 6 -1.281 -1.984 -7.980 1.00 0.00 N ATOM 69 CA LYS A 6 -0.510 -1.896 -9.209 1.00 0.00 C ATOM 70 C LYS A 6 0.366 -0.654 -9.169 1.00 0.00 C ATOM 71 O LYS A 6 1.579 -0.720 -9.379 1.00 0.00 O ATOM 72 CB LYS A 6 -1.437 -1.841 -10.428 1.00 0.00 C ATOM 73 CG LYS A 6 -2.418 -2.997 -10.507 1.00 0.00 C ATOM 74 CD LYS A 6 -3.807 -2.523 -10.904 1.00 0.00 C ATOM 75 CE LYS A 6 -3.954 -2.427 -12.415 1.00 0.00 C ATOM 76 NZ LYS A 6 -5.182 -3.113 -12.896 1.00 0.00 N ATOM 0 H LYS A 6 -1.825 -1.149 -7.766 1.00 0.00 H new ATOM 0 HA LYS A 6 0.117 -2.784 -9.295 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.995 -0.905 -10.406 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.830 -1.830 -11.333 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.061 -3.729 -11.231 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.466 -3.501 -9.542 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.554 -3.211 -10.508 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.002 -1.549 -10.456 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.984 -1.378 -12.711 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.080 -2.869 -12.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.246 -3.025 -13.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.142 -4.119 -12.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.018 -2.675 -12.459 1.00 0.00 H new ATOM 90 N GLY A 7 -0.261 0.480 -8.887 1.00 0.00 N ATOM 91 CA GLY A 7 0.464 1.728 -8.794 1.00 0.00 C ATOM 92 C GLY A 7 -0.351 2.830 -8.147 1.00 0.00 C ATOM 93 O GLY A 7 -0.344 3.968 -8.610 1.00 0.00 O ATOM 0 H GLY A 7 -1.264 0.556 -8.720 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.377 1.571 -8.219 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.766 2.043 -9.793 1.00 0.00 H new ATOM 97 N ARG A 8 -1.054 2.503 -7.067 1.00 0.00 N ATOM 98 CA ARG A 8 -1.835 3.506 -6.347 1.00 0.00 C ATOM 99 C ARG A 8 -1.026 4.057 -5.181 1.00 0.00 C ATOM 100 O ARG A 8 -1.547 4.742 -4.310 1.00 0.00 O ATOM 101 CB ARG A 8 -3.178 2.943 -5.851 1.00 0.00 C ATOM 102 CG ARG A 8 -3.069 1.650 -5.063 1.00 0.00 C ATOM 103 CD ARG A 8 -2.957 1.917 -3.571 1.00 0.00 C ATOM 104 NE ARG A 8 -4.235 2.306 -2.969 1.00 0.00 N ATOM 105 CZ ARG A 8 -4.532 3.542 -2.558 1.00 0.00 C ATOM 106 NH1 ARG A 8 -3.632 4.514 -2.644 1.00 0.00 N ATOM 107 NH2 ARG A 8 -5.723 3.793 -2.027 1.00 0.00 N ATOM 0 H ARG A 8 -1.100 1.563 -6.674 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.061 4.314 -7.043 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.663 3.694 -5.227 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.827 2.775 -6.711 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.943 1.029 -5.258 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.197 1.089 -5.400 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.583 1.023 -3.073 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.225 2.706 -3.401 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.946 1.584 -2.856 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.706 4.320 -3.026 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.866 5.455 -2.328 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.408 3.043 -1.934 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.953 4.736 -1.712 1.00 0.00 H new ATOM 121 N CYS A 9 0.258 3.752 -5.179 1.00 0.00 N ATOM 122 CA CYS A 9 1.156 4.215 -4.133 1.00 0.00 C ATOM 123 C CYS A 9 1.570 5.661 -4.388 1.00 0.00 C ATOM 124 O CYS A 9 2.292 6.263 -3.599 1.00 0.00 O ATOM 125 CB CYS A 9 2.386 3.310 -4.085 1.00 0.00 C ATOM 126 SG CYS A 9 2.453 2.106 -5.455 1.00 0.00 S ATOM 0 H CYS A 9 0.707 3.181 -5.895 1.00 0.00 H new ATOM 0 HA CYS A 9 0.641 4.173 -3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.284 3.928 -4.110 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.395 2.772 -3.137 1.00 0.00 H new ATOM 131 N THR A 10 1.105 6.206 -5.500 1.00 0.00 N ATOM 132 CA THR A 10 1.443 7.561 -5.889 1.00 0.00 C ATOM 133 C THR A 10 0.243 8.497 -5.745 1.00 0.00 C ATOM 134 O THR A 10 0.348 9.697 -5.997 1.00 0.00 O ATOM 135 CB THR A 10 1.940 7.580 -7.343 1.00 0.00 C ATOM 136 OG1 THR A 10 1.366 6.473 -8.056 1.00 0.00 O ATOM 137 CG2 THR A 10 3.456 7.482 -7.397 1.00 0.00 C ATOM 0 H THR A 10 0.487 5.724 -6.153 1.00 0.00 H new ATOM 0 HA THR A 10 2.233 7.913 -5.226 1.00 0.00 H new ATOM 0 HB THR A 10 1.636 8.520 -7.803 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.680 6.484 -8.984 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.785 7.497 -8.436 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.894 8.326 -6.865 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.777 6.552 -6.928 1.00 0.00 H new ATOM 145 N GLU A 11 -0.898 7.945 -5.337 1.00 0.00 N ATOM 146 CA GLU A 11 -2.111 8.742 -5.170 1.00 0.00 C ATOM 147 C GLU A 11 -2.310 9.123 -3.706 1.00 0.00 C ATOM 148 O GLU A 11 -3.178 9.935 -3.379 1.00 0.00 O ATOM 149 CB GLU A 11 -3.340 7.986 -5.694 1.00 0.00 C ATOM 150 CG GLU A 11 -3.800 6.850 -4.792 1.00 0.00 C ATOM 151 CD GLU A 11 -5.312 6.721 -4.723 1.00 0.00 C ATOM 152 OE1 GLU A 11 -5.985 6.962 -5.751 1.00 0.00 O ATOM 153 OE2 GLU A 11 -5.839 6.370 -3.645 1.00 0.00 O ATOM 0 H GLU A 11 -1.008 6.955 -5.117 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.994 9.655 -5.754 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -4.161 8.692 -5.820 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.112 7.583 -6.681 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.377 5.913 -5.153 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.408 7.010 -3.787 1.00 0.00 H new ATOM 160 N GLY A 12 -1.493 8.539 -2.838 1.00 0.00 N ATOM 161 CA GLY A 12 -1.601 8.798 -1.418 1.00 0.00 C ATOM 162 C GLY A 12 -2.471 7.778 -0.717 1.00 0.00 C ATOM 163 O GLY A 12 -3.238 7.052 -1.362 1.00 0.00 O ATOM 0 H GLY A 12 -0.753 7.886 -3.096 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.606 8.792 -0.972 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.014 9.794 -1.262 1.00 0.00 H new ATOM 167 N PHE A 13 -2.349 7.701 0.599 1.00 0.00 N ATOM 168 CA PHE A 13 -3.169 6.791 1.374 1.00 0.00 C ATOM 169 C PHE A 13 -4.591 7.324 1.490 1.00 0.00 C ATOM 170 O PHE A 13 -4.858 8.275 2.220 1.00 0.00 O ATOM 171 CB PHE A 13 -2.578 6.571 2.769 1.00 0.00 C ATOM 172 CG PHE A 13 -3.014 5.279 3.404 1.00 0.00 C ATOM 173 CD1 PHE A 13 -4.310 5.121 3.872 1.00 0.00 C ATOM 174 CD2 PHE A 13 -2.131 4.219 3.527 1.00 0.00 C ATOM 175 CE1 PHE A 13 -4.713 3.933 4.449 1.00 0.00 C ATOM 176 CE2 PHE A 13 -2.527 3.029 4.103 1.00 0.00 C ATOM 177 CZ PHE A 13 -3.819 2.885 4.564 1.00 0.00 C ATOM 0 H PHE A 13 -1.693 8.256 1.148 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.190 5.833 0.854 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.490 6.585 2.701 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.868 7.401 3.414 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.012 5.937 3.784 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.118 4.325 3.167 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.725 3.823 4.810 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.826 2.212 4.193 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.132 1.955 5.014 1.00 0.00 H new ATOM 187 N ASN A 14 -5.497 6.693 0.768 1.00 0.00 N ATOM 188 CA ASN A 14 -6.906 7.008 0.862 1.00 0.00 C ATOM 189 C ASN A 14 -7.583 5.987 1.747 1.00 0.00 C ATOM 190 O ASN A 14 -7.867 4.879 1.308 1.00 0.00 O ATOM 191 CB ASN A 14 -7.559 6.978 -0.510 1.00 0.00 C ATOM 192 CG ASN A 14 -8.543 8.106 -0.730 1.00 0.00 C ATOM 193 OD1 ASN A 14 -8.356 8.945 -1.607 1.00 0.00 O ATOM 194 ND2 ASN A 14 -9.601 8.126 0.061 1.00 0.00 N ATOM 0 H ASN A 14 -5.277 5.951 0.103 1.00 0.00 H new ATOM 0 HA ASN A 14 -7.011 8.009 1.281 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.784 7.027 -1.275 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.074 6.026 -0.639 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.303 8.859 -0.044 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.716 7.409 0.777 1.00 0.00 H new ATOM 201 N VAL A 15 -7.859 6.362 2.981 1.00 0.00 N ATOM 202 CA VAL A 15 -8.425 5.434 3.958 1.00 0.00 C ATOM 203 C VAL A 15 -9.924 5.250 3.725 1.00 0.00 C ATOM 204 O VAL A 15 -10.714 5.192 4.671 1.00 0.00 O ATOM 205 CB VAL A 15 -8.177 5.895 5.417 1.00 0.00 C ATOM 206 CG1 VAL A 15 -7.719 4.722 6.274 1.00 0.00 C ATOM 207 CG2 VAL A 15 -7.154 7.022 5.483 1.00 0.00 C ATOM 0 H VAL A 15 -7.702 7.305 3.338 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.916 4.481 3.817 1.00 0.00 H new ATOM 0 HB VAL A 15 -9.121 6.276 5.807 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.549 5.062 7.296 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.487 3.948 6.272 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.793 4.315 5.868 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.006 7.319 6.521 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.207 6.679 5.065 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.516 7.876 4.910 1.00 0.00 H new ATOM 217 N ASP A 16 -10.300 5.150 2.455 1.00 0.00 N ATOM 218 CA ASP A 16 -11.694 4.974 2.067 1.00 0.00 C ATOM 219 C ASP A 16 -11.807 4.565 0.602 1.00 0.00 C ATOM 220 O ASP A 16 -12.828 4.806 -0.041 1.00 0.00 O ATOM 221 CB ASP A 16 -12.493 6.259 2.310 1.00 0.00 C ATOM 222 CG ASP A 16 -13.924 5.988 2.747 1.00 0.00 C ATOM 223 OD1 ASP A 16 -14.399 4.846 2.584 1.00 0.00 O ATOM 224 OD2 ASP A 16 -14.581 6.926 3.251 1.00 0.00 O ATOM 0 H ASP A 16 -9.651 5.188 1.669 1.00 0.00 H new ATOM 0 HA ASP A 16 -12.110 4.178 2.684 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -11.991 6.855 3.073 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -12.503 6.854 1.397 1.00 0.00 H new ATOM 229 N LYS A 17 -10.752 3.962 0.063 1.00 0.00 N ATOM 230 CA LYS A 17 -10.789 3.459 -1.309 1.00 0.00 C ATOM 231 C LYS A 17 -11.297 2.022 -1.330 1.00 0.00 C ATOM 232 O LYS A 17 -12.494 1.768 -1.206 1.00 0.00 O ATOM 233 CB LYS A 17 -9.403 3.563 -1.976 1.00 0.00 C ATOM 234 CG LYS A 17 -9.127 4.920 -2.606 1.00 0.00 C ATOM 235 CD LYS A 17 -9.902 5.112 -3.900 1.00 0.00 C ATOM 236 CE LYS A 17 -9.009 5.639 -5.014 1.00 0.00 C ATOM 237 NZ LYS A 17 -8.482 6.998 -4.713 1.00 0.00 N ATOM 0 H LYS A 17 -9.868 3.810 0.549 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.478 4.078 -1.883 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.635 3.355 -1.231 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.320 2.793 -2.743 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.394 5.708 -1.902 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.060 5.018 -2.804 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.343 4.163 -4.205 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.725 5.807 -3.733 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.176 4.953 -5.165 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.572 5.667 -5.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.716 7.228 -5.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.246 7.696 -4.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.115 7.020 -3.740 1.00 0.00 H new ATOM 251 N LYS A 18 -10.376 1.094 -1.501 1.00 0.00 N ATOM 252 CA LYS A 18 -10.676 -0.332 -1.508 1.00 0.00 C ATOM 253 C LYS A 18 -9.455 -1.079 -0.998 1.00 0.00 C ATOM 254 O LYS A 18 -9.522 -1.834 -0.029 1.00 0.00 O ATOM 255 CB LYS A 18 -11.035 -0.830 -2.918 1.00 0.00 C ATOM 256 CG LYS A 18 -11.103 0.252 -3.985 1.00 0.00 C ATOM 257 CD LYS A 18 -9.870 0.237 -4.872 1.00 0.00 C ATOM 258 CE LYS A 18 -10.148 0.892 -6.213 1.00 0.00 C ATOM 259 NZ LYS A 18 -10.633 -0.082 -7.225 1.00 0.00 N ATOM 0 H LYS A 18 -9.388 1.306 -1.641 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.539 -0.513 -0.867 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.298 -1.574 -3.223 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.999 -1.336 -2.873 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.994 0.107 -4.596 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.199 1.228 -3.509 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.053 0.758 -4.372 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.544 -0.791 -5.028 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.891 1.679 -6.084 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.238 1.369 -6.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.809 0.410 -8.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.914 -0.820 -7.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.515 -0.519 -6.891 1.00 0.00 H new ATOM 273 N CYS A 19 -8.339 -0.840 -1.663 1.00 0.00 N ATOM 274 CA CYS A 19 -7.049 -1.325 -1.212 1.00 0.00 C ATOM 275 C CYS A 19 -6.105 -0.142 -1.094 1.00 0.00 C ATOM 276 O CYS A 19 -6.226 0.826 -1.853 1.00 0.00 O ATOM 277 CB CYS A 19 -6.482 -2.366 -2.178 1.00 0.00 C ATOM 278 SG CYS A 19 -5.427 -3.612 -1.368 1.00 0.00 S ATOM 0 H CYS A 19 -8.302 -0.304 -2.530 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.164 -1.810 -0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.307 -2.871 -2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.903 -1.857 -2.949 1.00 0.00 H new ATOM 283 N GLN A 20 -5.180 -0.199 -0.150 1.00 0.00 N ATOM 284 CA GLN A 20 -4.345 0.950 0.156 1.00 0.00 C ATOM 285 C GLN A 20 -2.868 0.608 0.073 1.00 0.00 C ATOM 286 O GLN A 20 -2.422 -0.394 0.621 1.00 0.00 O ATOM 287 CB GLN A 20 -4.664 1.467 1.558 1.00 0.00 C ATOM 288 CG GLN A 20 -5.774 2.503 1.605 1.00 0.00 C ATOM 289 CD GLN A 20 -7.149 1.903 1.381 1.00 0.00 C ATOM 290 OE1 GLN A 20 -7.797 2.168 0.365 1.00 0.00 O ATOM 291 NE2 GLN A 20 -7.600 1.089 2.320 1.00 0.00 N ATOM 0 H GLN A 20 -4.989 -1.026 0.416 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.560 1.720 -0.585 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.944 0.623 2.189 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.760 1.900 1.987 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.755 3.005 2.572 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.587 3.264 0.847 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.031 0.897 3.145 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.517 0.653 2.220 1.00 0.00 H new ATOM 300 N CYS A 21 -2.112 1.446 -0.622 1.00 0.00 N ATOM 301 CA CYS A 21 -0.665 1.350 -0.606 1.00 0.00 C ATOM 302 C CYS A 21 -0.063 2.740 -0.508 1.00 0.00 C ATOM 303 O CYS A 21 -0.281 3.582 -1.379 1.00 0.00 O ATOM 304 CB CYS A 21 -0.140 0.656 -1.870 1.00 0.00 C ATOM 305 SG CYS A 21 -1.043 -0.854 -2.345 1.00 0.00 S ATOM 0 H CYS A 21 -2.480 2.199 -1.203 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.374 0.755 0.259 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.181 1.363 -2.699 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.909 0.402 -1.719 1.00 0.00 H new ATOM 310 N ASP A 22 0.676 2.966 0.561 1.00 0.00 N ATOM 311 CA ASP A 22 1.396 4.213 0.773 1.00 0.00 C ATOM 312 C ASP A 22 2.614 3.918 1.636 1.00 0.00 C ATOM 313 O ASP A 22 2.913 2.750 1.904 1.00 0.00 O ATOM 314 CB ASP A 22 0.490 5.243 1.457 1.00 0.00 C ATOM 315 CG ASP A 22 1.005 6.664 1.341 1.00 0.00 C ATOM 316 OD1 ASP A 22 0.673 7.338 0.352 1.00 0.00 O ATOM 317 OD2 ASP A 22 1.745 7.099 2.251 1.00 0.00 O ATOM 0 H ASP A 22 0.796 2.287 1.313 1.00 0.00 H new ATOM 0 HA ASP A 22 1.710 4.630 -0.184 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.507 5.188 1.019 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.389 4.985 2.511 1.00 0.00 H new ATOM 322 N GLU A 23 3.290 4.956 2.096 1.00 0.00 N ATOM 323 CA GLU A 23 4.300 4.809 3.126 1.00 0.00 C ATOM 324 C GLU A 23 3.606 4.443 4.432 1.00 0.00 C ATOM 325 O GLU A 23 4.143 3.721 5.271 1.00 0.00 O ATOM 326 CB GLU A 23 5.083 6.113 3.303 1.00 0.00 C ATOM 327 CG GLU A 23 6.154 6.035 4.378 1.00 0.00 C ATOM 328 CD GLU A 23 5.920 7.008 5.515 1.00 0.00 C ATOM 329 OE1 GLU A 23 5.573 8.176 5.247 1.00 0.00 O ATOM 330 OE2 GLU A 23 6.095 6.608 6.685 1.00 0.00 O ATOM 0 H GLU A 23 3.156 5.913 1.770 1.00 0.00 H new ATOM 0 HA GLU A 23 5.003 4.027 2.838 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.550 6.379 2.355 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.387 6.914 3.552 1.00 0.00 H new ATOM 0 HG2 GLU A 23 6.189 5.021 4.776 1.00 0.00 H new ATOM 0 HG3 GLU A 23 7.127 6.235 3.930 1.00 0.00 H new ATOM 337 N LEU A 24 2.383 4.935 4.574 1.00 0.00 N ATOM 338 CA LEU A 24 1.588 4.713 5.773 1.00 0.00 C ATOM 339 C LEU A 24 0.821 3.399 5.709 1.00 0.00 C ATOM 340 O LEU A 24 -0.100 3.169 6.497 1.00 0.00 O ATOM 341 CB LEU A 24 0.624 5.874 5.985 1.00 0.00 C ATOM 342 CG LEU A 24 1.307 7.227 6.148 1.00 0.00 C ATOM 343 CD1 LEU A 24 0.476 8.327 5.508 1.00 0.00 C ATOM 344 CD2 LEU A 24 1.547 7.519 7.621 1.00 0.00 C ATOM 0 H LEU A 24 1.915 5.498 3.863 1.00 0.00 H new ATOM 0 HA LEU A 24 2.274 4.653 6.618 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.060 5.924 5.138 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.021 5.674 6.871 1.00 0.00 H new ATOM 0 HG LEU A 24 2.271 7.195 5.640 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.980 9.285 5.635 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.354 8.119 4.445 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.504 8.367 5.984 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.035 8.488 7.725 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.593 7.535 8.149 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.184 6.744 8.046 1.00 0.00 H new ATOM 356 N CYS A 25 1.201 2.537 4.781 1.00 0.00 N ATOM 357 CA CYS A 25 0.560 1.238 4.654 1.00 0.00 C ATOM 358 C CYS A 25 0.798 0.409 5.912 1.00 0.00 C ATOM 359 O CYS A 25 -0.103 -0.273 6.394 1.00 0.00 O ATOM 360 CB CYS A 25 1.069 0.508 3.407 1.00 0.00 C ATOM 361 SG CYS A 25 1.894 -1.085 3.732 1.00 0.00 S ATOM 0 H CYS A 25 1.947 2.711 4.107 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.514 1.384 4.541 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.227 0.334 2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.766 1.161 2.881 1.00 0.00 H new ATOM 366 N SER A 26 2.008 0.501 6.452 1.00 0.00 N ATOM 367 CA SER A 26 2.369 -0.211 7.665 1.00 0.00 C ATOM 368 C SER A 26 1.706 0.423 8.884 1.00 0.00 C ATOM 369 O SER A 26 1.429 -0.246 9.877 1.00 0.00 O ATOM 370 CB SER A 26 3.884 -0.181 7.821 1.00 0.00 C ATOM 371 OG SER A 26 4.467 0.640 6.819 1.00 0.00 O ATOM 0 H SER A 26 2.760 1.069 6.061 1.00 0.00 H new ATOM 0 HA SER A 26 2.022 -1.242 7.591 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.147 0.197 8.809 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.284 -1.193 7.750 1.00 0.00 H new ATOM 0 HG SER A 26 4.258 1.580 7.004 1.00 0.00 H new ATOM 377 N TYR A 27 1.456 1.724 8.786 1.00 0.00 N ATOM 378 CA TYR A 27 0.821 2.478 9.858 1.00 0.00 C ATOM 379 C TYR A 27 -0.612 2.003 10.076 1.00 0.00 C ATOM 380 O TYR A 27 -1.029 1.757 11.208 1.00 0.00 O ATOM 381 CB TYR A 27 0.857 3.973 9.520 1.00 0.00 C ATOM 382 CG TYR A 27 0.004 4.848 10.411 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.392 5.144 11.711 1.00 0.00 C ATOM 384 CD2 TYR A 27 -1.183 5.396 9.941 1.00 0.00 C ATOM 385 CE1 TYR A 27 -0.379 5.964 12.516 1.00 0.00 C ATOM 386 CE2 TYR A 27 -1.959 6.210 10.739 1.00 0.00 C ATOM 387 CZ TYR A 27 -1.555 6.493 12.024 1.00 0.00 C ATOM 388 OH TYR A 27 -2.326 7.320 12.814 1.00 0.00 O ATOM 0 H TYR A 27 1.687 2.283 7.965 1.00 0.00 H new ATOM 0 HA TYR A 27 1.368 2.312 10.786 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.889 4.319 9.577 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.533 4.105 8.488 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.310 4.728 12.100 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.504 5.181 8.932 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.062 6.189 13.524 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.880 6.624 10.357 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.119 7.605 12.313 1.00 0.00 H new ATOM 398 N TYR A 28 -1.359 1.868 8.984 1.00 0.00 N ATOM 399 CA TYR A 28 -2.747 1.418 9.055 1.00 0.00 C ATOM 400 C TYR A 28 -2.834 -0.104 8.970 1.00 0.00 C ATOM 401 O TYR A 28 -3.891 -0.689 9.218 1.00 0.00 O ATOM 402 CB TYR A 28 -3.566 2.037 7.920 1.00 0.00 C ATOM 403 CG TYR A 28 -3.907 3.496 8.123 1.00 0.00 C ATOM 404 CD1 TYR A 28 -4.851 3.885 9.062 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.288 4.483 7.365 1.00 0.00 C ATOM 406 CE1 TYR A 28 -5.169 5.217 9.240 1.00 0.00 C ATOM 407 CE2 TYR A 28 -3.603 5.814 7.535 1.00 0.00 C ATOM 408 CZ TYR A 28 -4.543 6.178 8.471 1.00 0.00 C ATOM 409 OH TYR A 28 -4.867 7.503 8.635 1.00 0.00 O ATOM 0 H TYR A 28 -1.027 2.064 8.039 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.153 1.740 10.014 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.011 1.932 6.988 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.491 1.472 7.805 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.344 3.135 9.663 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.548 4.202 6.630 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.904 5.506 9.977 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.114 6.568 6.936 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.335 8.048 8.018 1.00 0.00 H new ATOM 419 N GLN A 29 -1.719 -0.738 8.604 1.00 0.00 N ATOM 420 CA GLN A 29 -1.660 -2.192 8.423 1.00 0.00 C ATOM 421 C GLN A 29 -2.746 -2.655 7.457 1.00 0.00 C ATOM 422 O GLN A 29 -3.428 -3.653 7.695 1.00 0.00 O ATOM 423 CB GLN A 29 -1.800 -2.921 9.763 1.00 0.00 C ATOM 424 CG GLN A 29 -0.858 -2.417 10.846 1.00 0.00 C ATOM 425 CD GLN A 29 -1.076 -3.111 12.176 1.00 0.00 C ATOM 426 OE1 GLN A 29 -0.126 -3.564 12.817 1.00 0.00 O ATOM 427 NE2 GLN A 29 -2.327 -3.207 12.598 1.00 0.00 N ATOM 0 H GLN A 29 -0.835 -0.262 8.425 1.00 0.00 H new ATOM 0 HA GLN A 29 -0.685 -2.437 8.001 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.827 -2.820 10.114 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.620 -3.985 9.606 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.173 -2.569 10.526 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -0.997 -1.343 10.973 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.086 -2.819 12.037 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -2.532 -3.669 13.484 1.00 0.00 H new ATOM 436 N SER A 30 -2.907 -1.921 6.368 1.00 0.00 N ATOM 437 CA SER A 30 -3.957 -2.213 5.406 1.00 0.00 C ATOM 438 C SER A 30 -3.449 -2.041 3.978 1.00 0.00 C ATOM 439 O SER A 30 -3.980 -1.240 3.211 1.00 0.00 O ATOM 440 CB SER A 30 -5.168 -1.309 5.654 1.00 0.00 C ATOM 441 OG SER A 30 -5.608 -1.402 7.003 1.00 0.00 O ATOM 0 H SER A 30 -2.324 -1.119 6.128 1.00 0.00 H new ATOM 0 HA SER A 30 -4.261 -3.252 5.535 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.908 -0.276 5.423 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.980 -1.591 4.983 1.00 0.00 H new ATOM 0 HG SER A 30 -4.923 -1.030 7.597 1.00 0.00 H new ATOM 447 N CYS A 31 -2.412 -2.789 3.634 1.00 0.00 N ATOM 448 CA CYS A 31 -1.871 -2.766 2.284 1.00 0.00 C ATOM 449 C CYS A 31 -2.158 -4.080 1.578 1.00 0.00 C ATOM 450 O CYS A 31 -2.362 -5.109 2.224 1.00 0.00 O ATOM 451 CB CYS A 31 -0.362 -2.512 2.303 1.00 0.00 C ATOM 452 SG CYS A 31 0.354 -2.385 3.972 1.00 0.00 S ATOM 0 H CYS A 31 -1.928 -3.420 4.272 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.355 -1.953 1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.137 -3.319 1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.153 -1.590 1.760 1.00 0.00 H new ATOM 457 N CYS A 32 -2.180 -4.043 0.257 1.00 0.00 N ATOM 458 CA CYS A 32 -2.398 -5.243 -0.528 1.00 0.00 C ATOM 459 C CYS A 32 -1.163 -6.143 -0.484 1.00 0.00 C ATOM 460 O CYS A 32 -0.049 -5.673 -0.243 1.00 0.00 O ATOM 461 CB CYS A 32 -2.734 -4.864 -1.970 1.00 0.00 C ATOM 462 SG CYS A 32 -3.581 -3.257 -2.131 1.00 0.00 S ATOM 0 H CYS A 32 -2.049 -3.194 -0.294 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.236 -5.796 -0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.813 -4.839 -2.553 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.364 -5.641 -2.403 1.00 0.00 H new ATOM 467 N THR A 33 -1.369 -7.432 -0.720 1.00 0.00 N ATOM 468 CA THR A 33 -0.298 -8.423 -0.654 1.00 0.00 C ATOM 469 C THR A 33 0.792 -8.158 -1.693 1.00 0.00 C ATOM 470 O THR A 33 1.936 -8.586 -1.536 1.00 0.00 O ATOM 471 CB THR A 33 -0.880 -9.828 -0.874 1.00 0.00 C ATOM 472 OG1 THR A 33 -2.268 -9.718 -1.233 1.00 0.00 O ATOM 473 CG2 THR A 33 -0.743 -10.672 0.383 1.00 0.00 C ATOM 0 H THR A 33 -2.280 -7.821 -0.962 1.00 0.00 H new ATOM 0 HA THR A 33 0.156 -8.352 0.334 1.00 0.00 H new ATOM 0 HB THR A 33 -0.326 -10.314 -1.677 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.641 -10.613 -1.376 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.162 -11.662 0.204 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.311 -10.766 0.645 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.280 -10.194 1.202 1.00 0.00 H new ATOM 481 N ASP A 34 0.433 -7.435 -2.740 1.00 0.00 N ATOM 482 CA ASP A 34 1.348 -7.145 -3.838 1.00 0.00 C ATOM 483 C ASP A 34 1.946 -5.751 -3.700 1.00 0.00 C ATOM 484 O ASP A 34 2.431 -5.171 -4.674 1.00 0.00 O ATOM 485 CB ASP A 34 0.630 -7.264 -5.188 1.00 0.00 C ATOM 486 CG ASP A 34 -0.840 -6.885 -5.118 1.00 0.00 C ATOM 487 OD1 ASP A 34 -1.195 -5.972 -4.348 1.00 0.00 O ATOM 488 OD2 ASP A 34 -1.653 -7.515 -5.828 1.00 0.00 O ATOM 0 H ASP A 34 -0.497 -7.032 -2.856 1.00 0.00 H new ATOM 0 HA ASP A 34 2.154 -7.878 -3.796 1.00 0.00 H new ATOM 0 HB2 ASP A 34 1.129 -6.624 -5.916 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.718 -8.288 -5.550 1.00 0.00 H new ATOM 493 N TYR A 35 1.930 -5.222 -2.481 1.00 0.00 N ATOM 494 CA TYR A 35 2.422 -3.876 -2.223 1.00 0.00 C ATOM 495 C TYR A 35 3.897 -3.763 -2.588 1.00 0.00 C ATOM 496 O TYR A 35 4.302 -2.868 -3.329 1.00 0.00 O ATOM 497 CB TYR A 35 2.210 -3.505 -0.749 1.00 0.00 C ATOM 498 CG TYR A 35 2.949 -2.256 -0.312 1.00 0.00 C ATOM 499 CD1 TYR A 35 2.743 -1.043 -0.956 1.00 0.00 C ATOM 500 CD2 TYR A 35 3.853 -2.293 0.741 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.416 0.095 -0.562 1.00 0.00 C ATOM 502 CE2 TYR A 35 4.531 -1.157 1.141 1.00 0.00 C ATOM 503 CZ TYR A 35 4.309 0.034 0.485 1.00 0.00 C ATOM 504 OH TYR A 35 4.980 1.169 0.877 1.00 0.00 O ATOM 0 H TYR A 35 1.580 -5.708 -1.655 1.00 0.00 H new ATOM 0 HA TYR A 35 1.859 -3.180 -2.845 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.144 -3.364 -0.571 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.530 -4.340 -0.126 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.045 -0.990 -1.778 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.029 -3.226 1.256 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.243 1.031 -1.073 1.00 0.00 H new ATOM 0 HE2 TYR A 35 5.230 -1.203 1.963 1.00 0.00 H new ATOM 0 HH TYR A 35 4.342 1.816 1.245 1.00 0.00 H new ATOM 514 N THR A 36 4.695 -4.683 -2.082 1.00 0.00 N ATOM 515 CA THR A 36 6.125 -4.648 -2.312 1.00 0.00 C ATOM 516 C THR A 36 6.467 -5.043 -3.742 1.00 0.00 C ATOM 517 O THR A 36 7.446 -4.565 -4.309 1.00 0.00 O ATOM 518 CB THR A 36 6.840 -5.580 -1.333 1.00 0.00 C ATOM 519 OG1 THR A 36 5.988 -6.693 -1.027 1.00 0.00 O ATOM 520 CG2 THR A 36 7.179 -4.834 -0.059 1.00 0.00 C ATOM 0 H THR A 36 4.377 -5.464 -1.509 1.00 0.00 H new ATOM 0 HA THR A 36 6.463 -3.624 -2.151 1.00 0.00 H new ATOM 0 HB THR A 36 7.763 -5.939 -1.789 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.445 -7.293 -0.401 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.688 -5.506 0.632 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.831 -3.992 -0.293 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.262 -4.466 0.402 1.00 0.00 H new ATOM 528 N ALA A 37 5.639 -5.899 -4.321 1.00 0.00 N ATOM 529 CA ALA A 37 5.861 -6.393 -5.671 1.00 0.00 C ATOM 530 C ALA A 37 5.648 -5.299 -6.713 1.00 0.00 C ATOM 531 O ALA A 37 6.462 -5.127 -7.618 1.00 0.00 O ATOM 532 CB ALA A 37 4.944 -7.571 -5.948 1.00 0.00 C ATOM 0 H ALA A 37 4.801 -6.268 -3.873 1.00 0.00 H new ATOM 0 HA ALA A 37 6.899 -6.718 -5.744 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.116 -7.936 -6.961 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.151 -8.369 -5.235 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.906 -7.255 -5.847 1.00 0.00 H new ATOM 538 N GLU A 38 4.557 -4.555 -6.582 1.00 0.00 N ATOM 539 CA GLU A 38 4.192 -3.571 -7.594 1.00 0.00 C ATOM 540 C GLU A 38 4.677 -2.167 -7.241 1.00 0.00 C ATOM 541 O GLU A 38 5.132 -1.429 -8.117 1.00 0.00 O ATOM 542 CB GLU A 38 2.679 -3.567 -7.803 1.00 0.00 C ATOM 543 CG GLU A 38 2.131 -4.894 -8.308 1.00 0.00 C ATOM 544 CD GLU A 38 2.806 -5.372 -9.578 1.00 0.00 C ATOM 545 OE1 GLU A 38 3.345 -4.531 -10.331 1.00 0.00 O ATOM 546 OE2 GLU A 38 2.803 -6.595 -9.830 1.00 0.00 O ATOM 0 H GLU A 38 3.914 -4.613 -5.792 1.00 0.00 H new ATOM 0 HA GLU A 38 4.688 -3.861 -8.520 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.191 -3.317 -6.861 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.421 -2.782 -8.514 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.254 -5.650 -7.532 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.061 -4.793 -8.488 1.00 0.00 H new ATOM 553 N CYS A 39 4.583 -1.790 -5.973 1.00 0.00 N ATOM 554 CA CYS A 39 4.996 -0.454 -5.558 1.00 0.00 C ATOM 555 C CYS A 39 6.504 -0.396 -5.342 1.00 0.00 C ATOM 556 O CYS A 39 7.162 0.546 -5.787 1.00 0.00 O ATOM 557 CB CYS A 39 4.262 -0.025 -4.285 1.00 0.00 C ATOM 558 SG CYS A 39 2.485 0.303 -4.527 1.00 0.00 S ATOM 0 H CYS A 39 4.229 -2.381 -5.221 1.00 0.00 H new ATOM 0 HA CYS A 39 4.733 0.239 -6.357 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.378 -0.804 -3.531 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.736 0.873 -3.890 1.00 0.00 H new ATOM 563 N LYS A 40 7.040 -1.417 -4.669 1.00 0.00 N ATOM 564 CA LYS A 40 8.472 -1.508 -4.384 1.00 0.00 C ATOM 565 C LYS A 40 8.950 -0.305 -3.567 1.00 0.00 C ATOM 566 O LYS A 40 9.565 0.617 -4.100 1.00 0.00 O ATOM 567 CB LYS A 40 9.281 -1.625 -5.681 1.00 0.00 C ATOM 568 CG LYS A 40 10.408 -2.641 -5.605 1.00 0.00 C ATOM 569 CD LYS A 40 10.435 -3.538 -6.831 1.00 0.00 C ATOM 570 CE LYS A 40 9.560 -4.765 -6.639 1.00 0.00 C ATOM 571 NZ LYS A 40 10.358 -6.013 -6.542 1.00 0.00 N ATOM 0 H LYS A 40 6.495 -2.200 -4.308 1.00 0.00 H new ATOM 0 HA LYS A 40 8.634 -2.409 -3.792 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.610 -1.900 -6.495 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.699 -0.649 -5.928 1.00 0.00 H new ATOM 0 HG2 LYS A 40 11.362 -2.121 -5.512 1.00 0.00 H new ATOM 0 HG3 LYS A 40 10.289 -3.251 -4.710 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.093 -2.978 -7.701 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.460 -3.848 -7.034 1.00 0.00 H new ATOM 0 HE2 LYS A 40 8.964 -4.646 -5.734 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.862 -4.846 -7.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.720 -6.824 -6.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.908 -6.142 -7.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 11.006 -5.949 -5.731 1.00 0.00 H new ATOM 585 N PRO A 41 8.676 -0.312 -2.252 1.00 0.00 N ATOM 586 CA PRO A 41 9.068 0.780 -1.351 1.00 0.00 C ATOM 587 C PRO A 41 10.587 0.945 -1.253 1.00 0.00 C ATOM 588 O PRO A 41 11.078 2.010 -0.874 1.00 0.00 O ATOM 589 CB PRO A 41 8.483 0.363 0.006 1.00 0.00 C ATOM 590 CG PRO A 41 8.262 -1.107 -0.100 1.00 0.00 C ATOM 591 CD PRO A 41 7.953 -1.379 -1.543 1.00 0.00 C ATOM 0 HA PRO A 41 8.702 1.743 -1.706 1.00 0.00 H new ATOM 0 HB2 PRO A 41 9.168 0.601 0.820 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.550 0.888 0.211 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.147 -1.658 0.220 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.440 -1.425 0.541 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.295 -2.368 -1.848 1.00 0.00 H new ATOM 0 HD3 PRO A 41 6.882 -1.338 -1.739 1.00 0.00 H new ATOM 599 N GLN A 42 11.317 -0.118 -1.591 1.00 0.00 N ATOM 600 CA GLN A 42 12.781 -0.103 -1.592 1.00 0.00 C ATOM 601 C GLN A 42 13.328 0.295 -0.221 1.00 0.00 C ATOM 602 O GLN A 42 14.202 1.157 -0.112 1.00 0.00 O ATOM 603 CB GLN A 42 13.307 0.850 -2.669 1.00 0.00 C ATOM 604 CG GLN A 42 14.531 0.328 -3.400 1.00 0.00 C ATOM 605 CD GLN A 42 15.366 1.442 -3.990 1.00 0.00 C ATOM 606 OE1 GLN A 42 14.939 2.132 -4.920 1.00 0.00 O ATOM 607 NE2 GLN A 42 16.555 1.639 -3.451 1.00 0.00 N ATOM 0 H GLN A 42 10.912 -1.011 -1.871 1.00 0.00 H new ATOM 0 HA GLN A 42 13.126 -1.112 -1.817 1.00 0.00 H new ATOM 0 HB2 GLN A 42 12.515 1.038 -3.394 1.00 0.00 H new ATOM 0 HB3 GLN A 42 13.551 1.807 -2.207 1.00 0.00 H new ATOM 0 HG2 GLN A 42 15.142 -0.255 -2.711 1.00 0.00 H new ATOM 0 HG3 GLN A 42 14.216 -0.347 -4.196 1.00 0.00 H new ATOM 0 HE21 GLN A 42 16.871 1.047 -2.683 1.00 0.00 H new ATOM 0 HE22 GLN A 42 17.157 2.384 -3.802 1.00 0.00 H new ATOM 616 N VAL A 43 12.809 -0.336 0.819 1.00 0.00 N ATOM 617 CA VAL A 43 13.215 -0.023 2.178 1.00 0.00 C ATOM 618 C VAL A 43 14.235 -1.038 2.689 1.00 0.00 C ATOM 619 O VAL A 43 13.996 -2.249 2.675 1.00 0.00 O ATOM 620 CB VAL A 43 11.992 0.041 3.131 1.00 0.00 C ATOM 621 CG1 VAL A 43 11.126 -1.205 3.002 1.00 0.00 C ATOM 622 CG2 VAL A 43 12.431 0.250 4.574 1.00 0.00 C ATOM 0 H VAL A 43 12.104 -1.070 0.747 1.00 0.00 H new ATOM 0 HA VAL A 43 13.684 0.961 2.163 1.00 0.00 H new ATOM 0 HB VAL A 43 11.389 0.899 2.835 1.00 0.00 H new ATOM 0 HG11 VAL A 43 10.277 -1.130 3.682 1.00 0.00 H new ATOM 0 HG12 VAL A 43 10.764 -1.292 1.978 1.00 0.00 H new ATOM 0 HG13 VAL A 43 11.716 -2.086 3.254 1.00 0.00 H new ATOM 0 HG21 VAL A 43 11.553 0.291 5.219 1.00 0.00 H new ATOM 0 HG22 VAL A 43 13.070 -0.577 4.883 1.00 0.00 H new ATOM 0 HG23 VAL A 43 12.984 1.186 4.654 1.00 0.00 H new ATOM 632 N THR A 44 15.385 -0.535 3.109 1.00 0.00 N ATOM 633 CA THR A 44 16.431 -1.369 3.669 1.00 0.00 C ATOM 634 C THR A 44 16.130 -1.691 5.135 1.00 0.00 C ATOM 635 O THR A 44 14.975 -1.631 5.560 1.00 0.00 O ATOM 636 CB THR A 44 17.795 -0.670 3.534 1.00 0.00 C ATOM 637 OG1 THR A 44 17.599 0.673 3.067 1.00 0.00 O ATOM 638 CG2 THR A 44 18.689 -1.420 2.557 1.00 0.00 C ATOM 0 H THR A 44 15.617 0.458 3.071 1.00 0.00 H new ATOM 0 HA THR A 44 16.467 -2.307 3.115 1.00 0.00 H new ATOM 0 HB THR A 44 18.279 -0.657 4.511 1.00 0.00 H new ATOM 0 HG1 THR A 44 18.467 1.120 2.982 1.00 0.00 H new ATOM 0 HG21 THR A 44 19.648 -0.909 2.476 1.00 0.00 H new ATOM 0 HG22 THR A 44 18.848 -2.437 2.916 1.00 0.00 H new ATOM 0 HG23 THR A 44 18.211 -1.452 1.578 1.00 0.00 H new ATOM 646 N ARG A 45 17.144 -2.035 5.914 1.00 0.00 N ATOM 647 CA ARG A 45 16.916 -2.386 7.306 1.00 0.00 C ATOM 648 C ARG A 45 18.009 -1.839 8.212 1.00 0.00 C ATOM 649 O ARG A 45 19.168 -2.243 8.122 1.00 0.00 O ATOM 650 CB ARG A 45 16.816 -3.904 7.470 1.00 0.00 C ATOM 651 CG ARG A 45 15.892 -4.337 8.600 1.00 0.00 C ATOM 652 CD ARG A 45 14.626 -3.494 8.656 1.00 0.00 C ATOM 653 NE ARG A 45 13.696 -3.827 7.577 1.00 0.00 N ATOM 654 CZ ARG A 45 12.406 -4.091 7.762 1.00 0.00 C ATOM 655 NH1 ARG A 45 11.863 -3.974 8.965 1.00 0.00 N ATOM 656 NH2 ARG A 45 11.649 -4.441 6.732 1.00 0.00 N ATOM 0 H ARG A 45 18.117 -2.078 5.612 1.00 0.00 H new ATOM 0 HA ARG A 45 15.972 -1.930 7.603 1.00 0.00 H new ATOM 0 HB2 ARG A 45 16.462 -4.339 6.536 1.00 0.00 H new ATOM 0 HB3 ARG A 45 17.812 -4.308 7.652 1.00 0.00 H new ATOM 0 HG2 ARG A 45 15.624 -5.385 8.468 1.00 0.00 H new ATOM 0 HG3 ARG A 45 16.421 -4.261 9.550 1.00 0.00 H new ATOM 0 HD2 ARG A 45 14.134 -3.643 9.617 1.00 0.00 H new ATOM 0 HD3 ARG A 45 14.891 -2.438 8.593 1.00 0.00 H new ATOM 0 HE ARG A 45 14.059 -3.859 6.624 1.00 0.00 H new ATOM 0 HH11 ARG A 45 12.435 -3.680 9.756 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.873 -4.178 9.100 1.00 0.00 H new ATOM 0 HH21 ARG A 45 12.056 -4.508 5.799 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.659 -4.644 6.872 1.00 0.00 H new ATOM 670 N GLY A 46 17.635 -0.907 9.073 1.00 0.00 N ATOM 671 CA GLY A 46 18.545 -0.425 10.086 1.00 0.00 C ATOM 672 C GLY A 46 18.388 -1.208 11.370 1.00 0.00 C ATOM 673 O GLY A 46 17.405 -1.033 12.087 1.00 0.00 O ATOM 0 H GLY A 46 16.712 -0.474 9.087 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.571 -0.508 9.728 1.00 0.00 H new ATOM 0 HA3 GLY A 46 18.358 0.632 10.275 1.00 0.00 H new ATOM 677 N ASP A 47 19.334 -2.095 11.644 1.00 0.00 N ATOM 678 CA ASP A 47 19.267 -2.945 12.827 1.00 0.00 C ATOM 679 C ASP A 47 19.626 -2.149 14.072 1.00 0.00 C ATOM 680 O ASP A 47 20.744 -1.590 14.116 1.00 0.00 O ATOM 681 CB ASP A 47 20.212 -4.138 12.688 1.00 0.00 C ATOM 682 CG ASP A 47 19.954 -5.201 13.736 1.00 0.00 C ATOM 683 OD1 ASP A 47 19.107 -6.082 13.494 1.00 0.00 O ATOM 684 OD2 ASP A 47 20.603 -5.167 14.807 1.00 0.00 O ATOM 0 H ASP A 47 20.159 -2.246 11.063 1.00 0.00 H new ATOM 0 HA ASP A 47 18.246 -3.314 12.922 1.00 0.00 H new ATOM 0 HB2 ASP A 47 20.099 -4.574 11.696 1.00 0.00 H new ATOM 0 HB3 ASP A 47 21.243 -3.793 12.769 1.00 0.00 H new TER 689 ASP A 47