USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 451 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.389 K(o=-0.39,f=-1.8) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 82:sc= 0.00303 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0123 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 156:sc= -0.012 (180deg=-0.833) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -0.526 K(o=-0.53,f=-4.2!) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 55 LYS NZ :NH3+ 162:sc= -0.409 (180deg=-0.864) USER MOD Single : A 58 GLN : amide:sc= -0.201 X(o=-0.2,f=-0.2) USER MOD Single : A 61 SER OG : rot 180:sc= -0.474 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.15) USER MOD Single : A 69 LYS NZ :NH3+ 164:sc= -0.0268 (180deg=-0.18) USER MOD Single : A 70 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N GLU A 2 -13.575 -2.303 9.993 1.00 0.00 N ATOM 18 CA GLU A 2 -13.132 -3.702 9.872 1.00 0.00 C ATOM 19 C GLU A 2 -11.935 -3.840 8.914 1.00 0.00 C ATOM 20 O GLU A 2 -11.060 -4.671 9.121 1.00 0.00 O ATOM 21 CB GLU A 2 -14.283 -4.597 9.396 1.00 0.00 C ATOM 22 CG GLU A 2 -15.706 -4.194 9.825 1.00 0.00 C ATOM 23 CD GLU A 2 -15.960 -4.117 11.338 1.00 0.00 C ATOM 24 OE1 GLU A 2 -15.583 -3.073 11.946 1.00 0.00 O ATOM 25 OE2 GLU A 2 -16.561 -5.074 11.865 1.00 0.00 O ATOM 0 HA GLU A 2 -12.813 -4.025 10.863 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.255 -4.634 8.307 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.095 -5.609 9.754 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.933 -3.221 9.389 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -16.409 -4.908 9.395 1.00 0.00 H new ATOM 32 N CYS A 3 -11.839 -2.974 7.897 1.00 0.00 N ATOM 33 CA CYS A 3 -10.725 -2.927 6.939 1.00 0.00 C ATOM 34 C CYS A 3 -9.375 -2.870 7.692 1.00 0.00 C ATOM 35 O CYS A 3 -8.545 -3.779 7.604 1.00 0.00 O ATOM 36 CB CYS A 3 -10.971 -1.777 5.923 1.00 0.00 C ATOM 37 SG CYS A 3 -12.571 -2.091 5.140 1.00 0.00 S ATOM 0 H CYS A 3 -12.552 -2.268 7.712 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.672 -3.839 6.345 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.972 -0.811 6.428 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.177 -1.746 5.177 1.00 0.00 H new ATOM 42 N VAL A 4 -9.222 -1.862 8.556 1.00 0.00 N ATOM 43 CA VAL A 4 -8.063 -1.695 9.445 1.00 0.00 C ATOM 44 C VAL A 4 -7.801 -2.901 10.354 1.00 0.00 C ATOM 45 O VAL A 4 -6.644 -3.217 10.593 1.00 0.00 O ATOM 46 CB VAL A 4 -8.209 -0.397 10.264 1.00 0.00 C ATOM 47 CG1 VAL A 4 -9.019 -0.555 11.562 1.00 0.00 C ATOM 48 CG2 VAL A 4 -6.827 0.173 10.567 1.00 0.00 C ATOM 0 H VAL A 4 -9.915 -1.121 8.661 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.184 -1.623 8.804 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.782 0.294 9.646 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.073 0.405 12.076 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -10.026 -0.896 11.323 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -8.532 -1.286 12.208 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.931 1.091 11.146 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.251 -0.554 11.139 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.310 0.390 9.632 1.00 0.00 H new ATOM 58 N SER A 5 -8.856 -3.619 10.766 1.00 0.00 N ATOM 59 CA SER A 5 -8.783 -4.816 11.623 1.00 0.00 C ATOM 60 C SER A 5 -7.979 -5.931 10.955 1.00 0.00 C ATOM 61 O SER A 5 -7.257 -6.675 11.613 1.00 0.00 O ATOM 62 CB SER A 5 -10.192 -5.351 11.930 1.00 0.00 C ATOM 63 OG SER A 5 -10.172 -6.195 13.059 1.00 0.00 O ATOM 0 H SER A 5 -9.812 -3.378 10.506 1.00 0.00 H new ATOM 0 HA SER A 5 -8.287 -4.517 12.547 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.872 -4.517 12.105 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.574 -5.898 11.068 1.00 0.00 H new ATOM 0 HG SER A 5 -11.078 -6.523 13.238 1.00 0.00 H new ATOM 69 N LYS A 6 -8.062 -6.026 9.618 1.00 0.00 N ATOM 70 CA LYS A 6 -7.238 -6.963 8.840 1.00 0.00 C ATOM 71 C LYS A 6 -5.975 -6.337 8.261 1.00 0.00 C ATOM 72 O LYS A 6 -5.162 -7.059 7.687 1.00 0.00 O ATOM 73 CB LYS A 6 -8.089 -7.601 7.739 1.00 0.00 C ATOM 74 CG LYS A 6 -8.807 -8.860 8.222 1.00 0.00 C ATOM 75 CD LYS A 6 -7.883 -10.058 8.477 1.00 0.00 C ATOM 76 CE LYS A 6 -7.592 -10.782 7.158 1.00 0.00 C ATOM 77 NZ LYS A 6 -7.189 -12.184 7.418 1.00 0.00 N ATOM 0 H LYS A 6 -8.695 -5.462 9.052 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.889 -7.729 9.532 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.824 -6.878 7.386 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.453 -7.850 6.889 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.343 -8.628 9.142 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.554 -9.144 7.481 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.951 -9.720 8.930 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.350 -10.744 9.184 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.477 -10.763 6.522 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.800 -10.263 6.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.995 -12.663 6.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.332 -12.195 8.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.957 -12.680 7.914 1.00 0.00 H new ATOM 91 N GLY A 7 -5.811 -5.025 8.408 1.00 0.00 N ATOM 92 CA GLY A 7 -4.694 -4.269 7.865 1.00 0.00 C ATOM 93 C GLY A 7 -4.879 -3.885 6.399 1.00 0.00 C ATOM 94 O GLY A 7 -3.876 -3.794 5.704 1.00 0.00 O ATOM 0 H GLY A 7 -6.473 -4.445 8.924 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.556 -3.363 8.456 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.782 -4.858 7.967 1.00 0.00 H new ATOM 98 N PHE A 8 -6.116 -3.683 5.921 1.00 0.00 N ATOM 99 CA PHE A 8 -6.423 -3.209 4.563 1.00 0.00 C ATOM 100 C PHE A 8 -6.152 -1.706 4.377 1.00 0.00 C ATOM 101 O PHE A 8 -5.971 -0.961 5.340 1.00 0.00 O ATOM 102 CB PHE A 8 -7.886 -3.541 4.223 1.00 0.00 C ATOM 103 CG PHE A 8 -8.103 -5.013 3.965 1.00 0.00 C ATOM 104 CD1 PHE A 8 -7.579 -5.583 2.795 1.00 0.00 C ATOM 105 CD2 PHE A 8 -8.781 -5.827 4.888 1.00 0.00 C ATOM 106 CE1 PHE A 8 -7.734 -6.956 2.547 1.00 0.00 C ATOM 107 CE2 PHE A 8 -8.923 -7.200 4.633 1.00 0.00 C ATOM 108 CZ PHE A 8 -8.428 -7.766 3.452 1.00 0.00 C ATOM 0 H PHE A 8 -6.951 -3.849 6.482 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.754 -3.727 3.876 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.527 -3.222 5.044 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.188 -2.973 3.343 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.055 -4.963 2.083 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.191 -5.398 5.790 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.315 -7.390 1.651 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.421 -7.828 5.357 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.580 -8.815 3.242 1.00 0.00 H new ATOM 118 N GLY A 9 -6.181 -1.252 3.121 1.00 0.00 N ATOM 119 CA GLY A 9 -5.961 0.138 2.719 1.00 0.00 C ATOM 120 C GLY A 9 -7.216 0.742 2.084 1.00 0.00 C ATOM 121 O GLY A 9 -7.675 0.283 1.042 1.00 0.00 O ATOM 0 H GLY A 9 -6.365 -1.866 2.328 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.672 0.728 3.588 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.134 0.187 2.011 1.00 0.00 H new ATOM 125 N CYS A 10 -7.815 1.744 2.729 1.00 0.00 N ATOM 126 CA CYS A 10 -8.920 2.503 2.143 1.00 0.00 C ATOM 127 C CYS A 10 -8.474 3.303 0.938 1.00 0.00 C ATOM 128 O CYS A 10 -7.516 4.056 1.070 1.00 0.00 O ATOM 129 CB CYS A 10 -9.459 3.518 3.155 1.00 0.00 C ATOM 130 SG CYS A 10 -10.049 2.786 4.674 1.00 0.00 S ATOM 0 H CYS A 10 -7.550 2.050 3.665 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.677 1.773 1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.672 4.234 3.391 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.272 4.079 2.694 1.00 0.00 H new ATOM 135 N LEU A 11 -9.210 3.218 -0.172 1.00 0.00 N ATOM 136 CA LEU A 11 -8.923 4.006 -1.370 1.00 0.00 C ATOM 137 C LEU A 11 -10.211 4.413 -2.097 1.00 0.00 C ATOM 138 O LEU A 11 -11.230 3.739 -1.956 1.00 0.00 O ATOM 139 CB LEU A 11 -7.996 3.188 -2.288 1.00 0.00 C ATOM 140 CG LEU A 11 -6.529 3.093 -1.814 1.00 0.00 C ATOM 141 CD1 LEU A 11 -5.738 2.223 -2.786 1.00 0.00 C ATOM 142 CD2 LEU A 11 -5.894 4.483 -1.702 1.00 0.00 C ATOM 0 H LEU A 11 -10.019 2.603 -0.265 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.424 4.931 -1.082 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.399 2.179 -2.381 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.013 3.630 -3.284 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.510 2.640 -0.823 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.702 2.155 -2.453 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.175 1.225 -2.819 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.771 2.667 -3.781 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.862 4.385 -1.366 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.914 4.972 -2.676 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.454 5.082 -0.984 1.00 0.00 H new ATOM 154 N PRO A 12 -10.205 5.501 -2.888 1.00 0.00 N ATOM 155 CA PRO A 12 -11.350 5.882 -3.704 1.00 0.00 C ATOM 156 C PRO A 12 -11.641 4.815 -4.749 1.00 0.00 C ATOM 157 O PRO A 12 -10.735 4.305 -5.386 1.00 0.00 O ATOM 158 CB PRO A 12 -11.022 7.262 -4.279 1.00 0.00 C ATOM 159 CG PRO A 12 -9.501 7.280 -4.310 1.00 0.00 C ATOM 160 CD PRO A 12 -9.080 6.390 -3.139 1.00 0.00 C ATOM 0 HA PRO A 12 -12.274 5.952 -3.130 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.446 7.393 -5.275 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.420 8.062 -3.655 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.119 6.897 -5.256 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.114 8.293 -4.197 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.181 5.823 -3.383 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.850 6.988 -2.257 1.00 0.00 H new ATOM 168 N GLN A 13 -12.920 4.497 -4.968 1.00 0.00 N ATOM 169 CA GLN A 13 -13.375 3.603 -6.045 1.00 0.00 C ATOM 170 C GLN A 13 -12.788 3.942 -7.427 1.00 0.00 C ATOM 171 O GLN A 13 -12.769 3.085 -8.305 1.00 0.00 O ATOM 172 CB GLN A 13 -14.910 3.649 -6.184 1.00 0.00 C ATOM 173 CG GLN A 13 -15.569 4.964 -5.757 1.00 0.00 C ATOM 174 CD GLN A 13 -16.881 5.178 -6.493 1.00 0.00 C ATOM 175 OE1 GLN A 13 -17.021 6.069 -7.305 1.00 0.00 O ATOM 176 NE2 GLN A 13 -17.869 4.336 -6.312 1.00 0.00 N ATOM 0 H GLN A 13 -13.683 4.857 -4.395 1.00 0.00 H new ATOM 0 HA GLN A 13 -13.023 2.614 -5.750 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -15.170 3.453 -7.224 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -15.336 2.839 -5.591 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -15.748 4.953 -4.682 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -14.894 5.796 -5.959 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -17.776 3.578 -5.635 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -18.731 4.438 -6.848 1.00 0.00 H new ATOM 185 N SER A 14 -12.404 5.198 -7.650 1.00 0.00 N ATOM 186 CA SER A 14 -11.726 5.641 -8.865 1.00 0.00 C ATOM 187 C SER A 14 -10.279 5.133 -8.962 1.00 0.00 C ATOM 188 O SER A 14 -9.867 4.715 -10.036 1.00 0.00 O ATOM 189 CB SER A 14 -11.820 7.167 -8.948 1.00 0.00 C ATOM 190 OG SER A 14 -10.822 7.818 -8.187 1.00 0.00 O ATOM 0 H SER A 14 -12.559 5.949 -6.978 1.00 0.00 H new ATOM 0 HA SER A 14 -12.228 5.203 -9.728 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.736 7.476 -9.990 1.00 0.00 H new ATOM 0 HB3 SER A 14 -12.802 7.486 -8.600 1.00 0.00 H new ATOM 0 HG SER A 14 -10.925 8.789 -8.275 1.00 0.00 H new ATOM 196 N ASP A 15 -9.532 5.144 -7.853 1.00 0.00 N ATOM 197 CA ASP A 15 -8.158 4.627 -7.734 1.00 0.00 C ATOM 198 C ASP A 15 -8.140 3.095 -7.601 1.00 0.00 C ATOM 199 O ASP A 15 -7.414 2.398 -8.303 1.00 0.00 O ATOM 200 CB ASP A 15 -7.516 5.282 -6.503 1.00 0.00 C ATOM 201 CG ASP A 15 -6.039 4.957 -6.361 1.00 0.00 C ATOM 202 OD1 ASP A 15 -5.248 5.759 -6.901 1.00 0.00 O ATOM 203 OD2 ASP A 15 -5.751 3.965 -5.659 1.00 0.00 O ATOM 0 H ASP A 15 -9.880 5.529 -6.975 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.596 4.871 -8.636 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.640 6.363 -6.567 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.043 4.953 -5.607 1.00 0.00 H new ATOM 208 N CYS A 16 -9.006 2.563 -6.734 1.00 0.00 N ATOM 209 CA CYS A 16 -9.090 1.141 -6.431 1.00 0.00 C ATOM 210 C CYS A 16 -10.040 0.413 -7.400 1.00 0.00 C ATOM 211 O CYS A 16 -11.243 0.729 -7.430 1.00 0.00 O ATOM 212 CB CYS A 16 -9.568 0.946 -4.994 1.00 0.00 C ATOM 213 SG CYS A 16 -9.713 -0.792 -4.519 1.00 0.00 S ATOM 0 H CYS A 16 -9.680 3.125 -6.215 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.095 0.712 -6.549 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.874 1.444 -4.317 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -10.536 1.431 -4.871 1.00 0.00 H new ATOM 218 N PRO A 17 -9.554 -0.606 -8.135 1.00 0.00 N ATOM 219 CA PRO A 17 -10.362 -1.335 -9.101 1.00 0.00 C ATOM 220 C PRO A 17 -11.541 -2.021 -8.405 1.00 0.00 C ATOM 221 O PRO A 17 -11.402 -2.543 -7.295 1.00 0.00 O ATOM 222 CB PRO A 17 -9.422 -2.366 -9.727 1.00 0.00 C ATOM 223 CG PRO A 17 -8.366 -2.615 -8.651 1.00 0.00 C ATOM 224 CD PRO A 17 -8.262 -1.261 -7.955 1.00 0.00 C ATOM 0 HA PRO A 17 -10.788 -0.674 -9.856 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -9.952 -3.283 -9.984 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -8.973 -1.989 -10.646 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -8.670 -3.402 -7.961 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.413 -2.921 -9.083 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.033 -1.385 -6.896 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.460 -0.663 -8.387 1.00 0.00 H new ATOM 232 N GLN A 18 -12.694 -2.084 -9.087 1.00 0.00 N ATOM 233 CA GLN A 18 -13.899 -2.791 -8.615 1.00 0.00 C ATOM 234 C GLN A 18 -13.618 -4.209 -8.092 1.00 0.00 C ATOM 235 O GLN A 18 -14.297 -4.654 -7.179 1.00 0.00 O ATOM 236 CB GLN A 18 -15.006 -2.760 -9.682 1.00 0.00 C ATOM 237 CG GLN A 18 -14.698 -3.565 -10.959 1.00 0.00 C ATOM 238 CD GLN A 18 -15.008 -5.063 -10.878 1.00 0.00 C ATOM 239 OE1 GLN A 18 -15.545 -5.579 -9.919 1.00 0.00 O ATOM 240 NE2 GLN A 18 -14.706 -5.830 -11.902 1.00 0.00 N ATOM 0 H GLN A 18 -12.820 -1.639 -9.996 1.00 0.00 H new ATOM 0 HA GLN A 18 -14.261 -2.244 -7.744 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -15.926 -3.143 -9.241 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -15.194 -1.723 -9.960 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -15.267 -3.137 -11.785 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -13.642 -3.442 -11.201 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -14.254 -5.429 -12.724 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -14.923 -6.826 -11.875 1.00 0.00 H new ATOM 249 N GLU A 19 -12.595 -4.875 -8.633 1.00 0.00 N ATOM 250 CA GLU A 19 -12.176 -6.226 -8.250 1.00 0.00 C ATOM 251 C GLU A 19 -11.547 -6.305 -6.851 1.00 0.00 C ATOM 252 O GLU A 19 -11.681 -7.316 -6.163 1.00 0.00 O ATOM 253 CB GLU A 19 -11.185 -6.741 -9.308 1.00 0.00 C ATOM 254 CG GLU A 19 -9.765 -6.163 -9.165 1.00 0.00 C ATOM 255 CD GLU A 19 -9.011 -6.220 -10.490 1.00 0.00 C ATOM 256 OE1 GLU A 19 -9.185 -5.261 -11.276 1.00 0.00 O ATOM 257 OE2 GLU A 19 -8.320 -7.237 -10.713 1.00 0.00 O ATOM 0 H GLU A 19 -12.017 -4.477 -9.373 1.00 0.00 H new ATOM 0 HA GLU A 19 -13.069 -6.849 -8.206 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.133 -7.828 -9.244 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -11.568 -6.498 -10.299 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.823 -5.131 -8.820 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.216 -6.722 -8.407 1.00 0.00 H new ATOM 264 N ALA A 20 -10.847 -5.242 -6.445 1.00 0.00 N ATOM 265 CA ALA A 20 -10.228 -5.109 -5.140 1.00 0.00 C ATOM 266 C ALA A 20 -11.141 -4.435 -4.129 1.00 0.00 C ATOM 267 O ALA A 20 -10.881 -4.561 -2.939 1.00 0.00 O ATOM 268 CB ALA A 20 -8.985 -4.251 -5.283 1.00 0.00 C ATOM 0 H ALA A 20 -10.696 -4.428 -7.041 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.000 -6.112 -4.780 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.506 -4.140 -4.310 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.292 -4.727 -5.977 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.263 -3.269 -5.665 1.00 0.00 H new ATOM 274 N ARG A 21 -12.160 -3.691 -4.578 1.00 0.00 N ATOM 275 CA ARG A 21 -13.195 -3.109 -3.711 1.00 0.00 C ATOM 276 C ARG A 21 -13.821 -4.149 -2.775 1.00 0.00 C ATOM 277 O ARG A 21 -14.702 -4.912 -3.162 1.00 0.00 O ATOM 278 CB ARG A 21 -14.290 -2.441 -4.533 1.00 0.00 C ATOM 279 CG ARG A 21 -13.784 -1.236 -5.333 1.00 0.00 C ATOM 280 CD ARG A 21 -14.976 -0.492 -5.929 1.00 0.00 C ATOM 281 NE ARG A 21 -14.561 0.389 -7.030 1.00 0.00 N ATOM 282 CZ ARG A 21 -15.348 0.792 -8.007 1.00 0.00 C ATOM 283 NH1 ARG A 21 -16.614 0.478 -8.047 1.00 0.00 N ATOM 284 NH2 ARG A 21 -14.895 1.543 -8.957 1.00 0.00 N ATOM 0 H ARG A 21 -12.291 -3.473 -5.566 1.00 0.00 H new ATOM 0 HA ARG A 21 -12.695 -2.358 -3.099 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -14.719 -3.171 -5.219 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.091 -2.119 -3.868 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -13.211 -0.571 -4.687 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -13.113 -1.567 -6.126 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.711 -1.210 -6.293 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -15.464 0.098 -5.153 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.593 0.712 -7.038 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -17.021 -0.095 -7.308 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -17.197 0.806 -8.817 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -13.917 1.831 -8.957 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -15.516 1.847 -9.707 1.00 0.00 H new ATOM 298 N LEU A 22 -13.376 -4.158 -1.525 1.00 0.00 N ATOM 299 CA LEU A 22 -13.871 -5.066 -0.504 1.00 0.00 C ATOM 300 C LEU A 22 -15.148 -4.520 0.154 1.00 0.00 C ATOM 301 O LEU A 22 -15.449 -3.326 0.103 1.00 0.00 O ATOM 302 CB LEU A 22 -12.783 -5.302 0.555 1.00 0.00 C ATOM 303 CG LEU A 22 -11.428 -5.802 0.042 1.00 0.00 C ATOM 304 CD1 LEU A 22 -10.401 -5.734 1.157 1.00 0.00 C ATOM 305 CD2 LEU A 22 -11.537 -7.216 -0.538 1.00 0.00 C ATOM 0 H LEU A 22 -12.650 -3.525 -1.189 1.00 0.00 H new ATOM 0 HA LEU A 22 -14.121 -6.014 -0.980 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -12.621 -4.367 1.092 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.162 -6.024 1.279 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.101 -5.153 -0.770 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.439 -6.090 0.788 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -10.300 -4.703 1.496 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.725 -6.360 1.989 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.559 -7.540 -0.893 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.888 -7.900 0.235 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -12.242 -7.215 -1.369 1.00 0.00 H new ATOM 317 N SER A 23 -15.823 -5.404 0.890 1.00 0.00 N ATOM 318 CA SER A 23 -17.055 -5.141 1.650 1.00 0.00 C ATOM 319 C SER A 23 -16.841 -5.259 3.161 1.00 0.00 C ATOM 320 O SER A 23 -17.755 -5.581 3.908 1.00 0.00 O ATOM 321 CB SER A 23 -18.187 -6.054 1.167 1.00 0.00 C ATOM 322 OG SER A 23 -18.688 -5.569 -0.063 1.00 0.00 O ATOM 0 H SER A 23 -15.514 -6.372 0.979 1.00 0.00 H new ATOM 0 HA SER A 23 -17.344 -4.107 1.461 1.00 0.00 H new ATOM 0 HB2 SER A 23 -17.821 -7.074 1.047 1.00 0.00 H new ATOM 0 HB3 SER A 23 -18.984 -6.087 1.909 1.00 0.00 H new ATOM 0 HG SER A 23 -19.411 -6.153 -0.375 1.00 0.00 H new ATOM 328 N TYR A 24 -15.627 -4.976 3.635 1.00 0.00 N ATOM 329 CA TYR A 24 -15.343 -4.963 5.072 1.00 0.00 C ATOM 330 C TYR A 24 -16.049 -3.808 5.803 1.00 0.00 C ATOM 331 O TYR A 24 -16.167 -3.864 7.007 1.00 0.00 O ATOM 332 CB TYR A 24 -13.831 -4.904 5.288 1.00 0.00 C ATOM 333 CG TYR A 24 -13.107 -6.217 5.271 1.00 0.00 C ATOM 334 CD1 TYR A 24 -12.987 -6.910 4.060 1.00 0.00 C ATOM 335 CD2 TYR A 24 -12.517 -6.718 6.441 1.00 0.00 C ATOM 336 CE1 TYR A 24 -12.297 -8.129 3.999 1.00 0.00 C ATOM 337 CE2 TYR A 24 -11.860 -7.955 6.397 1.00 0.00 C ATOM 338 CZ TYR A 24 -11.752 -8.669 5.182 1.00 0.00 C ATOM 339 OH TYR A 24 -11.042 -9.826 5.118 1.00 0.00 O ATOM 0 H TYR A 24 -14.825 -4.753 3.046 1.00 0.00 H new ATOM 0 HA TYR A 24 -15.740 -5.883 5.502 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -13.400 -4.265 4.517 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -13.641 -4.420 6.246 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -13.430 -6.501 3.164 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -12.568 -6.158 7.363 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.184 -8.648 3.058 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -11.432 -8.366 7.299 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.125 -9.632 4.832 1.00 0.00 H new ATOM 349 N GLY A 25 -16.522 -2.753 5.129 1.00 0.00 N ATOM 350 CA GLY A 25 -17.262 -1.657 5.777 1.00 0.00 C ATOM 351 C GLY A 25 -16.435 -0.903 6.822 1.00 0.00 C ATOM 352 O GLY A 25 -16.593 -1.023 8.033 1.00 0.00 O ATOM 0 H GLY A 25 -16.405 -2.633 4.123 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -17.599 -0.955 5.015 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -18.155 -2.062 6.254 1.00 0.00 H new ATOM 356 N GLY A 26 -15.510 -0.086 6.338 1.00 0.00 N ATOM 357 CA GLY A 26 -14.586 0.651 7.193 1.00 0.00 C ATOM 358 C GLY A 26 -13.633 1.519 6.396 1.00 0.00 C ATOM 359 O GLY A 26 -12.463 1.600 6.748 1.00 0.00 O ATOM 0 H GLY A 26 -15.378 0.086 5.341 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.153 1.276 7.883 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -14.014 -0.053 7.797 1.00 0.00 H new ATOM 363 N CYS A 27 -14.119 2.105 5.302 1.00 0.00 N ATOM 364 CA CYS A 27 -13.382 3.122 4.565 1.00 0.00 C ATOM 365 C CYS A 27 -14.267 4.299 4.204 1.00 0.00 C ATOM 366 O CYS A 27 -15.485 4.169 4.155 1.00 0.00 O ATOM 367 CB CYS A 27 -12.769 2.479 3.329 1.00 0.00 C ATOM 368 SG CYS A 27 -11.328 1.499 3.821 1.00 0.00 S ATOM 0 H CYS A 27 -15.033 1.886 4.905 1.00 0.00 H new ATOM 0 HA CYS A 27 -12.587 3.521 5.195 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -13.503 1.844 2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -12.475 3.246 2.613 1.00 0.00 H new ATOM 373 N SER A 28 -13.629 5.427 3.893 1.00 0.00 N ATOM 374 CA SER A 28 -14.301 6.675 3.514 1.00 0.00 C ATOM 375 C SER A 28 -15.267 6.500 2.347 1.00 0.00 C ATOM 376 O SER A 28 -16.331 7.099 2.318 1.00 0.00 O ATOM 377 CB SER A 28 -13.235 7.701 3.133 1.00 0.00 C ATOM 378 OG SER A 28 -12.410 7.893 4.257 1.00 0.00 O ATOM 0 H SER A 28 -12.612 5.503 3.897 1.00 0.00 H new ATOM 0 HA SER A 28 -14.891 7.007 4.368 1.00 0.00 H new ATOM 0 HB2 SER A 28 -12.650 7.348 2.284 1.00 0.00 H new ATOM 0 HB3 SER A 28 -13.698 8.641 2.832 1.00 0.00 H new ATOM 0 HG SER A 28 -11.712 8.547 4.043 1.00 0.00 H new ATOM 384 N THR A 29 -14.879 5.659 1.390 1.00 0.00 N ATOM 385 CA THR A 29 -15.640 5.348 0.177 1.00 0.00 C ATOM 386 C THR A 29 -15.633 3.850 -0.083 1.00 0.00 C ATOM 387 O THR A 29 -16.678 3.224 -0.213 1.00 0.00 O ATOM 388 CB THR A 29 -15.092 6.169 -1.006 1.00 0.00 C ATOM 389 OG1 THR A 29 -15.452 5.635 -2.259 1.00 0.00 O ATOM 390 CG2 THR A 29 -13.572 6.301 -1.058 1.00 0.00 C ATOM 0 H THR A 29 -13.993 5.156 1.438 1.00 0.00 H new ATOM 0 HA THR A 29 -16.684 5.633 0.309 1.00 0.00 H new ATOM 0 HB THR A 29 -15.546 7.143 -0.822 1.00 0.00 H new ATOM 0 HG1 THR A 29 -15.080 6.195 -2.972 1.00 0.00 H new ATOM 0 HG21 THR A 29 -13.288 6.896 -1.926 1.00 0.00 H new ATOM 0 HG22 THR A 29 -13.218 6.791 -0.151 1.00 0.00 H new ATOM 0 HG23 THR A 29 -13.123 5.311 -1.134 1.00 0.00 H new ATOM 398 N VAL A 30 -14.439 3.263 -0.187 1.00 0.00 N ATOM 399 CA VAL A 30 -14.249 1.837 -0.454 1.00 0.00 C ATOM 400 C VAL A 30 -12.925 1.320 0.118 1.00 0.00 C ATOM 401 O VAL A 30 -11.947 2.058 0.225 1.00 0.00 O ATOM 402 CB VAL A 30 -14.467 1.556 -1.942 1.00 0.00 C ATOM 403 CG1 VAL A 30 -13.753 2.462 -2.936 1.00 0.00 C ATOM 404 CG2 VAL A 30 -14.165 0.125 -2.334 1.00 0.00 C ATOM 0 H VAL A 30 -13.562 3.775 -0.086 1.00 0.00 H new ATOM 0 HA VAL A 30 -15.004 1.258 0.078 1.00 0.00 H new ATOM 0 HB VAL A 30 -15.532 1.775 -2.022 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.996 2.150 -3.952 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -14.075 3.492 -2.786 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.676 2.393 -2.783 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.341 -0.004 -3.402 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.123 -0.102 -2.107 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -14.813 -0.550 -1.775 1.00 0.00 H new ATOM 414 N CYS A 31 -12.917 0.070 0.583 1.00 0.00 N ATOM 415 CA CYS A 31 -11.706 -0.626 1.024 1.00 0.00 C ATOM 416 C CYS A 31 -11.036 -1.285 -0.189 1.00 0.00 C ATOM 417 O CYS A 31 -11.737 -1.927 -0.964 1.00 0.00 O ATOM 418 CB CYS A 31 -12.101 -1.673 2.081 1.00 0.00 C ATOM 419 SG CYS A 31 -13.000 -1.005 3.510 1.00 0.00 S ATOM 0 H CYS A 31 -13.762 -0.495 0.665 1.00 0.00 H new ATOM 0 HA CYS A 31 -10.996 0.071 1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -12.718 -2.435 1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -11.198 -2.169 2.436 1.00 0.00 H new ATOM 424 N CYS A 32 -9.720 -1.160 -0.350 1.00 0.00 N ATOM 425 CA CYS A 32 -8.947 -1.874 -1.364 1.00 0.00 C ATOM 426 C CYS A 32 -8.128 -3.006 -0.733 1.00 0.00 C ATOM 427 O CYS A 32 -7.653 -2.905 0.404 1.00 0.00 O ATOM 428 CB CYS A 32 -8.039 -0.872 -2.086 1.00 0.00 C ATOM 429 SG CYS A 32 -7.845 -1.214 -3.844 1.00 0.00 S ATOM 0 H CYS A 32 -9.150 -0.547 0.233 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.625 -2.332 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.447 0.131 -1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.057 -0.877 -1.613 1.00 0.00 H new ATOM 434 N ASP A 33 -7.956 -4.091 -1.478 1.00 0.00 N ATOM 435 CA ASP A 33 -7.181 -5.246 -1.055 1.00 0.00 C ATOM 436 C ASP A 33 -5.686 -5.086 -1.374 1.00 0.00 C ATOM 437 O ASP A 33 -5.253 -5.206 -2.523 1.00 0.00 O ATOM 438 CB ASP A 33 -7.741 -6.514 -1.690 1.00 0.00 C ATOM 439 CG ASP A 33 -7.298 -7.730 -0.873 1.00 0.00 C ATOM 440 OD1 ASP A 33 -6.127 -7.739 -0.428 1.00 0.00 O ATOM 441 OD2 ASP A 33 -8.129 -8.628 -0.632 1.00 0.00 O ATOM 0 H ASP A 33 -8.359 -4.193 -2.409 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.267 -5.325 0.029 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.829 -6.465 -1.728 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.390 -6.605 -2.718 1.00 0.00 H new ATOM 446 N LEU A 34 -4.871 -4.860 -0.343 1.00 0.00 N ATOM 447 CA LEU A 34 -3.413 -4.774 -0.481 1.00 0.00 C ATOM 448 C LEU A 34 -2.810 -6.097 -0.987 1.00 0.00 C ATOM 449 O LEU A 34 -1.805 -6.092 -1.679 1.00 0.00 O ATOM 450 CB LEU A 34 -2.794 -4.419 0.876 1.00 0.00 C ATOM 451 CG LEU A 34 -3.292 -3.092 1.476 1.00 0.00 C ATOM 452 CD1 LEU A 34 -2.997 -3.158 2.962 1.00 0.00 C ATOM 453 CD2 LEU A 34 -2.636 -1.841 0.883 1.00 0.00 C ATOM 0 H LEU A 34 -5.202 -4.731 0.613 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.189 -4.000 -1.215 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.006 -5.224 1.580 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.711 -4.370 0.765 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.353 -2.992 1.248 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.331 -2.237 3.441 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.523 -4.006 3.400 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.924 -3.278 3.115 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.046 -0.953 1.363 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.560 -1.880 1.051 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.835 -1.799 -0.188 1.00 0.00 H new ATOM 465 N SER A 35 -3.408 -7.251 -0.696 1.00 0.00 N ATOM 466 CA SER A 35 -2.899 -8.520 -1.235 1.00 0.00 C ATOM 467 C SER A 35 -3.170 -8.688 -2.734 1.00 0.00 C ATOM 468 O SER A 35 -2.528 -9.526 -3.362 1.00 0.00 O ATOM 469 CB SER A 35 -3.494 -9.710 -0.484 1.00 0.00 C ATOM 470 OG SER A 35 -2.950 -9.795 0.823 1.00 0.00 O ATOM 0 H SER A 35 -4.232 -7.339 -0.101 1.00 0.00 H new ATOM 0 HA SER A 35 -1.819 -8.490 -1.093 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.578 -9.607 -0.427 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.290 -10.631 -1.030 1.00 0.00 H new ATOM 0 HG SER A 35 -3.342 -10.561 1.291 1.00 0.00 H new ATOM 548 N LYS A 41 3.471 -1.914 2.455 1.00 0.00 N ATOM 549 CA LYS A 41 3.304 -1.770 3.908 1.00 0.00 C ATOM 550 C LYS A 41 2.677 -2.992 4.576 1.00 0.00 C ATOM 551 O LYS A 41 3.016 -3.298 5.710 1.00 0.00 O ATOM 552 CB LYS A 41 2.496 -0.508 4.208 1.00 0.00 C ATOM 553 CG LYS A 41 1.031 -0.615 3.734 1.00 0.00 C ATOM 554 CD LYS A 41 0.363 0.751 3.549 1.00 0.00 C ATOM 555 CE LYS A 41 -0.250 1.308 4.840 1.00 0.00 C ATOM 556 NZ LYS A 41 0.767 1.653 5.867 1.00 0.00 N ATOM 0 HA LYS A 41 4.302 -1.683 4.337 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.514 -0.316 5.281 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.969 0.346 3.723 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.999 -1.160 2.791 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.462 -1.197 4.459 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.100 1.459 3.170 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.417 0.667 2.792 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.835 2.197 4.603 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.941 0.573 5.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.378 2.368 6.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.020 0.800 6.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.616 2.033 5.401 1.00 0.00 H new ATOM 570 N GLY A 42 1.773 -3.696 3.887 1.00 0.00 N ATOM 571 CA GLY A 42 1.095 -4.882 4.428 1.00 0.00 C ATOM 572 C GLY A 42 2.050 -6.019 4.817 1.00 0.00 C ATOM 573 O GLY A 42 1.728 -6.833 5.679 1.00 0.00 O ATOM 0 H GLY A 42 1.489 -3.460 2.936 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.517 -4.590 5.305 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.386 -5.253 3.688 1.00 0.00 H new ATOM 577 N LYS A 43 3.213 -6.120 4.160 1.00 0.00 N ATOM 578 CA LYS A 43 4.308 -7.055 4.475 1.00 0.00 C ATOM 579 C LYS A 43 5.320 -6.496 5.494 1.00 0.00 C ATOM 580 O LYS A 43 6.372 -7.095 5.664 1.00 0.00 O ATOM 581 CB LYS A 43 4.985 -7.504 3.161 1.00 0.00 C ATOM 582 CG LYS A 43 4.058 -8.158 2.109 1.00 0.00 C ATOM 583 CD LYS A 43 3.399 -9.466 2.573 1.00 0.00 C ATOM 584 CE LYS A 43 2.086 -9.172 3.316 1.00 0.00 C ATOM 585 NZ LYS A 43 1.777 -10.192 4.343 1.00 0.00 N ATOM 0 H LYS A 43 3.429 -5.527 3.358 1.00 0.00 H new ATOM 0 HA LYS A 43 3.875 -7.924 4.971 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.462 -6.636 2.706 1.00 0.00 H new ATOM 0 HB3 LYS A 43 5.778 -8.211 3.407 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.277 -7.447 1.838 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.636 -8.356 1.206 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.202 -10.106 1.713 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.080 -10.011 3.227 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.151 -8.192 3.789 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.268 -9.125 2.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.883 -9.949 4.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.687 -11.124 3.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.543 -10.220 5.046 1.00 0.00 H new ATOM 599 N GLY A 44 4.993 -5.384 6.161 1.00 0.00 N ATOM 600 CA GLY A 44 5.873 -4.688 7.106 1.00 0.00 C ATOM 601 C GLY A 44 6.867 -3.757 6.402 1.00 0.00 C ATOM 602 O GLY A 44 8.041 -3.701 6.758 1.00 0.00 O ATOM 0 H GLY A 44 4.085 -4.931 6.056 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.267 -4.108 7.803 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.422 -5.422 7.695 1.00 0.00 H new ATOM 606 N GLY A 45 6.400 -3.050 5.369 1.00 0.00 N ATOM 607 CA GLY A 45 7.193 -2.042 4.665 1.00 0.00 C ATOM 608 C GLY A 45 7.057 -0.644 5.249 1.00 0.00 C ATOM 609 O GLY A 45 6.104 -0.335 5.972 1.00 0.00 O ATOM 0 H GLY A 45 5.457 -3.162 4.997 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.242 -2.336 4.688 1.00 0.00 H new ATOM 0 HA3 GLY A 45 6.891 -2.020 3.618 1.00 0.00 H new ATOM 613 N GLU A 46 7.984 0.221 4.845 1.00 0.00 N ATOM 614 CA GLU A 46 8.105 1.597 5.317 1.00 0.00 C ATOM 615 C GLU A 46 8.628 2.541 4.220 1.00 0.00 C ATOM 616 O GLU A 46 9.324 2.144 3.282 1.00 0.00 O ATOM 617 CB GLU A 46 8.993 1.609 6.573 1.00 0.00 C ATOM 618 CG GLU A 46 9.003 2.987 7.244 1.00 0.00 C ATOM 619 CD GLU A 46 9.274 2.866 8.743 1.00 0.00 C ATOM 620 OE1 GLU A 46 10.470 2.875 9.110 1.00 0.00 O ATOM 621 OE2 GLU A 46 8.271 2.765 9.485 1.00 0.00 O ATOM 0 H GLU A 46 8.695 -0.026 4.157 1.00 0.00 H new ATOM 0 HA GLU A 46 7.117 1.978 5.577 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.634 0.862 7.281 1.00 0.00 H new ATOM 0 HB3 GLU A 46 10.011 1.328 6.302 1.00 0.00 H new ATOM 0 HG2 GLU A 46 9.766 3.614 6.783 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.045 3.480 7.083 1.00 0.00 H new ATOM 628 N CYS A 47 8.302 3.827 4.328 1.00 0.00 N ATOM 629 CA CYS A 47 8.777 4.845 3.399 1.00 0.00 C ATOM 630 C CYS A 47 10.259 5.145 3.640 1.00 0.00 C ATOM 631 O CYS A 47 10.659 5.425 4.768 1.00 0.00 O ATOM 632 CB CYS A 47 7.953 6.112 3.586 1.00 0.00 C ATOM 633 SG CYS A 47 7.878 7.115 2.097 1.00 0.00 S ATOM 0 H CYS A 47 7.699 4.192 5.065 1.00 0.00 H new ATOM 0 HA CYS A 47 8.665 4.478 2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.941 5.841 3.888 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.381 6.703 4.396 1.00 0.00 H new ATOM 638 N ASN A 48 11.078 5.073 2.595 1.00 0.00 N ATOM 639 CA ASN A 48 12.516 5.308 2.678 1.00 0.00 C ATOM 640 C ASN A 48 12.963 6.378 1.660 1.00 0.00 C ATOM 641 O ASN A 48 12.349 6.535 0.601 1.00 0.00 O ATOM 642 CB ASN A 48 13.253 3.966 2.524 1.00 0.00 C ATOM 643 CG ASN A 48 13.178 3.123 3.789 1.00 0.00 C ATOM 644 OD1 ASN A 48 14.147 2.972 4.515 1.00 0.00 O ATOM 645 ND2 ASN A 48 12.034 2.586 4.128 1.00 0.00 N ATOM 0 H ASN A 48 10.757 4.847 1.654 1.00 0.00 H new ATOM 0 HA ASN A 48 12.775 5.715 3.656 1.00 0.00 H new ATOM 0 HB2 ASN A 48 12.822 3.409 1.692 1.00 0.00 H new ATOM 0 HB3 ASN A 48 14.298 4.153 2.275 1.00 0.00 H new ATOM 0 HD21 ASN A 48 11.959 2.048 4.991 1.00 0.00 H new ATOM 0 HD22 ASN A 48 11.217 2.706 3.529 1.00 0.00 H new ATOM 652 N PRO A 49 14.021 7.150 1.960 1.00 0.00 N ATOM 653 CA PRO A 49 14.565 8.132 1.028 1.00 0.00 C ATOM 654 C PRO A 49 15.219 7.464 -0.180 1.00 0.00 C ATOM 655 O PRO A 49 15.638 6.314 -0.112 1.00 0.00 O ATOM 656 CB PRO A 49 15.545 8.974 1.852 1.00 0.00 C ATOM 657 CG PRO A 49 15.992 8.025 2.964 1.00 0.00 C ATOM 658 CD PRO A 49 14.770 7.139 3.205 1.00 0.00 C ATOM 0 HA PRO A 49 13.786 8.761 0.596 1.00 0.00 H new ATOM 0 HB2 PRO A 49 16.389 9.310 1.249 1.00 0.00 H new ATOM 0 HB3 PRO A 49 15.066 9.866 2.255 1.00 0.00 H new ATOM 0 HG2 PRO A 49 16.859 7.437 2.663 1.00 0.00 H new ATOM 0 HG3 PRO A 49 16.274 8.570 3.865 1.00 0.00 H new ATOM 0 HD2 PRO A 49 15.069 6.125 3.473 1.00 0.00 H new ATOM 0 HD3 PRO A 49 14.166 7.521 4.028 1.00 0.00 H new ATOM 666 N LEU A 50 15.353 8.220 -1.272 1.00 0.00 N ATOM 667 CA LEU A 50 16.032 7.768 -2.493 1.00 0.00 C ATOM 668 C LEU A 50 17.518 7.431 -2.264 1.00 0.00 C ATOM 669 O LEU A 50 18.121 6.721 -3.062 1.00 0.00 O ATOM 670 CB LEU A 50 15.919 8.845 -3.590 1.00 0.00 C ATOM 671 CG LEU A 50 14.533 9.481 -3.797 1.00 0.00 C ATOM 672 CD1 LEU A 50 14.544 10.396 -5.020 1.00 0.00 C ATOM 673 CD2 LEU A 50 13.474 8.414 -4.030 1.00 0.00 C ATOM 0 H LEU A 50 14.991 9.171 -1.336 1.00 0.00 H new ATOM 0 HA LEU A 50 15.533 6.851 -2.806 1.00 0.00 H new ATOM 0 HB2 LEU A 50 16.627 9.641 -3.359 1.00 0.00 H new ATOM 0 HB3 LEU A 50 16.234 8.402 -4.535 1.00 0.00 H new ATOM 0 HG LEU A 50 14.300 10.048 -2.896 1.00 0.00 H new ATOM 0 HD11 LEU A 50 13.556 10.838 -5.153 1.00 0.00 H new ATOM 0 HD12 LEU A 50 15.279 11.187 -4.876 1.00 0.00 H new ATOM 0 HD13 LEU A 50 14.804 9.816 -5.906 1.00 0.00 H new ATOM 0 HD21 LEU A 50 12.504 8.890 -4.173 1.00 0.00 H new ATOM 0 HD22 LEU A 50 13.729 7.836 -4.918 1.00 0.00 H new ATOM 0 HD23 LEU A 50 13.429 7.751 -3.166 1.00 0.00 H new ATOM 685 N ASP A 51 18.095 7.950 -1.179 1.00 0.00 N ATOM 686 CA ASP A 51 19.460 7.708 -0.705 1.00 0.00 C ATOM 687 C ASP A 51 19.590 6.388 0.077 1.00 0.00 C ATOM 688 O ASP A 51 20.697 5.908 0.331 1.00 0.00 O ATOM 689 CB ASP A 51 19.866 8.864 0.223 1.00 0.00 C ATOM 690 CG ASP A 51 19.723 10.227 -0.452 1.00 0.00 C ATOM 691 OD1 ASP A 51 18.564 10.707 -0.486 1.00 0.00 O ATOM 692 OD2 ASP A 51 20.753 10.759 -0.918 1.00 0.00 O ATOM 0 H ASP A 51 17.590 8.592 -0.568 1.00 0.00 H new ATOM 0 HA ASP A 51 20.107 7.641 -1.580 1.00 0.00 H new ATOM 0 HB2 ASP A 51 19.249 8.839 1.121 1.00 0.00 H new ATOM 0 HB3 ASP A 51 20.899 8.725 0.542 1.00 0.00 H new ATOM 697 N ARG A 52 18.467 5.796 0.506 1.00 0.00 N ATOM 698 CA ARG A 52 18.441 4.489 1.160 1.00 0.00 C ATOM 699 C ARG A 52 18.351 3.387 0.106 1.00 0.00 C ATOM 700 O ARG A 52 17.554 3.443 -0.819 1.00 0.00 O ATOM 701 CB ARG A 52 17.257 4.428 2.133 1.00 0.00 C ATOM 702 CG ARG A 52 17.115 3.067 2.828 1.00 0.00 C ATOM 703 CD ARG A 52 18.203 2.796 3.865 1.00 0.00 C ATOM 704 NE ARG A 52 17.919 3.487 5.138 1.00 0.00 N ATOM 705 CZ ARG A 52 18.761 3.648 6.143 1.00 0.00 C ATOM 706 NH1 ARG A 52 19.977 3.182 6.079 1.00 0.00 N ATOM 707 NH2 ARG A 52 18.403 4.277 7.226 1.00 0.00 N ATOM 0 H ARG A 52 17.544 6.219 0.406 1.00 0.00 H new ATOM 0 HA ARG A 52 19.359 4.339 1.728 1.00 0.00 H new ATOM 0 HB2 ARG A 52 17.376 5.204 2.889 1.00 0.00 H new ATOM 0 HB3 ARG A 52 16.338 4.650 1.591 1.00 0.00 H new ATOM 0 HG2 ARG A 52 16.140 3.016 3.314 1.00 0.00 H new ATOM 0 HG3 ARG A 52 17.138 2.279 2.075 1.00 0.00 H new ATOM 0 HD2 ARG A 52 18.280 1.723 4.041 1.00 0.00 H new ATOM 0 HD3 ARG A 52 19.167 3.126 3.478 1.00 0.00 H new ATOM 0 HE ARG A 52 16.984 3.877 5.253 1.00 0.00 H new ATOM 0 HH11 ARG A 52 20.290 2.685 5.245 1.00 0.00 H new ATOM 0 HH12 ARG A 52 20.616 3.314 6.863 1.00 0.00 H new ATOM 0 HH21 ARG A 52 17.459 4.655 7.308 1.00 0.00 H new ATOM 0 HH22 ARG A 52 19.067 4.392 7.992 1.00 0.00 H new ATOM 721 N GLN A 53 19.132 2.335 0.319 1.00 0.00 N ATOM 722 CA GLN A 53 19.100 1.102 -0.462 1.00 0.00 C ATOM 723 C GLN A 53 18.069 0.116 0.105 1.00 0.00 C ATOM 724 O GLN A 53 18.154 -0.291 1.269 1.00 0.00 O ATOM 725 CB GLN A 53 20.518 0.513 -0.498 1.00 0.00 C ATOM 726 CG GLN A 53 21.008 0.021 0.877 1.00 0.00 C ATOM 727 CD GLN A 53 22.519 0.009 0.999 1.00 0.00 C ATOM 728 OE1 GLN A 53 23.192 1.008 0.855 1.00 0.00 O ATOM 729 NE2 GLN A 53 23.108 -1.106 1.348 1.00 0.00 N ATOM 0 H GLN A 53 19.828 2.315 1.064 1.00 0.00 H new ATOM 0 HA GLN A 53 18.783 1.312 -1.483 1.00 0.00 H new ATOM 0 HB2 GLN A 53 20.541 -0.318 -1.203 1.00 0.00 H new ATOM 0 HB3 GLN A 53 21.208 1.268 -0.873 1.00 0.00 H new ATOM 0 HG2 GLN A 53 20.591 0.661 1.655 1.00 0.00 H new ATOM 0 HG3 GLN A 53 20.627 -0.985 1.054 1.00 0.00 H new ATOM 0 HE21 GLN A 53 22.558 -1.956 1.474 1.00 0.00 H new ATOM 0 HE22 GLN A 53 24.117 -1.125 1.494 1.00 0.00 H new ATOM 738 N CYS A 54 17.086 -0.267 -0.701 1.00 0.00 N ATOM 739 CA CYS A 54 16.101 -1.282 -0.358 1.00 0.00 C ATOM 740 C CYS A 54 15.368 -1.763 -1.619 1.00 0.00 C ATOM 741 O CYS A 54 15.740 -1.428 -2.736 1.00 0.00 O ATOM 742 CB CYS A 54 15.198 -0.763 0.782 1.00 0.00 C ATOM 743 SG CYS A 54 14.850 1.018 0.857 1.00 0.00 S ATOM 0 H CYS A 54 16.950 0.129 -1.631 1.00 0.00 H new ATOM 0 HA CYS A 54 16.580 -2.178 0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 54 14.244 -1.286 0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 54 15.656 -1.053 1.728 1.00 0.00 H new ATOM 748 N LYS A 55 14.400 -2.669 -1.451 1.00 0.00 N ATOM 749 CA LYS A 55 13.488 -3.076 -2.522 1.00 0.00 C ATOM 750 C LYS A 55 12.281 -2.151 -2.571 1.00 0.00 C ATOM 751 O LYS A 55 11.447 -2.224 -1.673 1.00 0.00 O ATOM 752 CB LYS A 55 13.070 -4.530 -2.298 1.00 0.00 C ATOM 753 CG LYS A 55 12.090 -5.009 -3.384 1.00 0.00 C ATOM 754 CD LYS A 55 12.070 -6.536 -3.513 1.00 0.00 C ATOM 755 CE LYS A 55 13.118 -7.048 -4.515 1.00 0.00 C ATOM 756 NZ LYS A 55 14.511 -6.905 -4.017 1.00 0.00 N ATOM 0 H LYS A 55 14.227 -3.142 -0.564 1.00 0.00 H new ATOM 0 HA LYS A 55 13.993 -3.002 -3.485 1.00 0.00 H new ATOM 0 HB2 LYS A 55 13.954 -5.168 -2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 55 12.605 -4.629 -1.317 1.00 0.00 H new ATOM 0 HG2 LYS A 55 11.087 -4.653 -3.149 1.00 0.00 H new ATOM 0 HG3 LYS A 55 12.368 -4.569 -4.342 1.00 0.00 H new ATOM 0 HD2 LYS A 55 12.254 -6.984 -2.536 1.00 0.00 H new ATOM 0 HD3 LYS A 55 11.078 -6.859 -3.830 1.00 0.00 H new ATOM 0 HE2 LYS A 55 12.922 -8.098 -4.734 1.00 0.00 H new ATOM 0 HE3 LYS A 55 13.015 -6.502 -5.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 15.142 -7.522 -4.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 14.817 -5.916 -4.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 14.551 -7.176 -3.014 1.00 0.00 H new ATOM 770 N GLU A 56 12.166 -1.370 -3.636 1.00 0.00 N ATOM 771 CA GLU A 56 11.060 -0.449 -3.893 1.00 0.00 C ATOM 772 C GLU A 56 10.419 -0.651 -5.273 1.00 0.00 C ATOM 773 O GLU A 56 11.086 -0.762 -6.304 1.00 0.00 O ATOM 774 CB GLU A 56 11.522 1.004 -3.694 1.00 0.00 C ATOM 775 CG GLU A 56 12.609 1.508 -4.660 1.00 0.00 C ATOM 776 CD GLU A 56 13.954 0.818 -4.478 1.00 0.00 C ATOM 777 OE1 GLU A 56 14.728 1.360 -3.670 1.00 0.00 O ATOM 778 OE2 GLU A 56 14.194 -0.194 -5.176 1.00 0.00 O ATOM 0 H GLU A 56 12.867 -1.358 -4.376 1.00 0.00 H new ATOM 0 HA GLU A 56 10.278 -0.673 -3.167 1.00 0.00 H new ATOM 0 HB2 GLU A 56 10.653 1.656 -3.785 1.00 0.00 H new ATOM 0 HB3 GLU A 56 11.894 1.109 -2.675 1.00 0.00 H new ATOM 0 HG2 GLU A 56 12.270 1.359 -5.685 1.00 0.00 H new ATOM 0 HG3 GLU A 56 12.739 2.581 -4.520 1.00 0.00 H new ATOM 785 N LEU A 57 9.089 -0.703 -5.321 1.00 0.00 N ATOM 786 CA LEU A 57 8.367 -0.845 -6.584 1.00 0.00 C ATOM 787 C LEU A 57 8.108 0.530 -7.204 1.00 0.00 C ATOM 788 O LEU A 57 7.988 1.542 -6.513 1.00 0.00 O ATOM 789 CB LEU A 57 7.057 -1.600 -6.344 1.00 0.00 C ATOM 790 CG LEU A 57 7.240 -2.989 -5.703 1.00 0.00 C ATOM 791 CD1 LEU A 57 6.020 -3.437 -4.912 1.00 0.00 C ATOM 792 CD2 LEU A 57 7.511 -4.043 -6.769 1.00 0.00 C ATOM 0 H LEU A 57 8.489 -0.649 -4.498 1.00 0.00 H new ATOM 0 HA LEU A 57 8.973 -1.418 -7.286 1.00 0.00 H new ATOM 0 HB2 LEU A 57 6.415 -0.997 -5.702 1.00 0.00 H new ATOM 0 HB3 LEU A 57 6.538 -1.716 -7.295 1.00 0.00 H new ATOM 0 HG LEU A 57 8.087 -2.892 -5.024 1.00 0.00 H new ATOM 0 HD11 LEU A 57 6.206 -4.422 -4.483 1.00 0.00 H new ATOM 0 HD12 LEU A 57 5.823 -2.724 -4.111 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.155 -3.487 -5.574 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.637 -5.016 -6.295 1.00 0.00 H new ATOM 0 HD22 LEU A 57 6.671 -4.083 -7.463 1.00 0.00 H new ATOM 0 HD23 LEU A 57 8.419 -3.785 -7.314 1.00 0.00 H new ATOM 804 N GLN A 58 7.950 0.557 -8.526 1.00 0.00 N ATOM 805 CA GLN A 58 7.629 1.793 -9.249 1.00 0.00 C ATOM 806 C GLN A 58 6.221 2.305 -8.939 1.00 0.00 C ATOM 807 O GLN A 58 6.030 3.509 -8.810 1.00 0.00 O ATOM 808 CB GLN A 58 7.819 1.589 -10.763 1.00 0.00 C ATOM 809 CG GLN A 58 9.260 1.226 -11.164 1.00 0.00 C ATOM 810 CD GLN A 58 10.305 2.092 -10.465 1.00 0.00 C ATOM 811 OE1 GLN A 58 10.616 3.200 -10.863 1.00 0.00 O ATOM 812 NE2 GLN A 58 10.862 1.665 -9.354 1.00 0.00 N ATOM 0 H GLN A 58 8.039 -0.265 -9.123 1.00 0.00 H new ATOM 0 HA GLN A 58 8.322 2.560 -8.904 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.148 0.800 -11.101 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.526 2.501 -11.283 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.445 0.178 -10.927 1.00 0.00 H new ATOM 0 HG3 GLN A 58 9.370 1.332 -12.243 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.628 0.742 -8.988 1.00 0.00 H new ATOM 0 HE22 GLN A 58 11.529 2.256 -8.858 1.00 0.00 H new ATOM 821 N ALA A 59 5.265 1.387 -8.769 1.00 0.00 N ATOM 822 CA ALA A 59 3.891 1.725 -8.399 1.00 0.00 C ATOM 823 C ALA A 59 3.808 2.162 -6.922 1.00 0.00 C ATOM 824 O ALA A 59 3.151 3.144 -6.595 1.00 0.00 O ATOM 825 CB ALA A 59 2.983 0.529 -8.745 1.00 0.00 C ATOM 0 H ALA A 59 5.425 0.386 -8.885 1.00 0.00 H new ATOM 0 HA ALA A 59 3.539 2.585 -8.969 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.953 0.764 -8.475 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.041 0.326 -9.814 1.00 0.00 H new ATOM 0 HB3 ALA A 59 3.312 -0.350 -8.190 1.00 0.00 H new ATOM 831 N GLU A 60 4.586 1.519 -6.047 1.00 0.00 N ATOM 832 CA GLU A 60 4.565 1.799 -4.606 1.00 0.00 C ATOM 833 C GLU A 60 5.275 3.079 -4.209 1.00 0.00 C ATOM 834 O GLU A 60 4.898 3.730 -3.239 1.00 0.00 O ATOM 835 CB GLU A 60 5.214 0.642 -3.836 1.00 0.00 C ATOM 836 CG GLU A 60 4.423 -0.648 -3.941 1.00 0.00 C ATOM 837 CD GLU A 60 2.956 -0.335 -3.755 1.00 0.00 C ATOM 838 OE1 GLU A 60 2.577 -0.093 -2.582 1.00 0.00 O ATOM 839 OE2 GLU A 60 2.285 -0.255 -4.804 1.00 0.00 O ATOM 0 H GLU A 60 5.248 0.791 -6.315 1.00 0.00 H new ATOM 0 HA GLU A 60 3.511 1.917 -4.353 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.222 0.477 -4.217 1.00 0.00 H new ATOM 0 HB3 GLU A 60 5.312 0.919 -2.786 1.00 0.00 H new ATOM 0 HG2 GLU A 60 4.589 -1.115 -4.912 1.00 0.00 H new ATOM 0 HG3 GLU A 60 4.757 -1.358 -3.184 1.00 0.00 H new ATOM 846 N SER A 61 6.303 3.458 -4.963 1.00 0.00 N ATOM 847 CA SER A 61 6.964 4.749 -4.823 1.00 0.00 C ATOM 848 C SER A 61 5.963 5.912 -4.791 1.00 0.00 C ATOM 849 O SER A 61 6.054 6.779 -3.918 1.00 0.00 O ATOM 850 CB SER A 61 7.949 4.896 -5.977 1.00 0.00 C ATOM 851 OG SER A 61 8.444 6.216 -6.016 1.00 0.00 O ATOM 0 H SER A 61 6.703 2.871 -5.695 1.00 0.00 H new ATOM 0 HA SER A 61 7.491 4.785 -3.869 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.773 4.192 -5.856 1.00 0.00 H new ATOM 0 HB3 SER A 61 7.458 4.654 -6.920 1.00 0.00 H new ATOM 0 HG SER A 61 9.078 6.306 -6.758 1.00 0.00 H new ATOM 857 N ALA A 62 4.975 5.889 -5.696 1.00 0.00 N ATOM 858 CA ALA A 62 3.921 6.899 -5.766 1.00 0.00 C ATOM 859 C ALA A 62 3.141 7.046 -4.447 1.00 0.00 C ATOM 860 O ALA A 62 2.853 8.175 -4.059 1.00 0.00 O ATOM 861 CB ALA A 62 2.985 6.566 -6.932 1.00 0.00 C ATOM 0 H ALA A 62 4.888 5.160 -6.405 1.00 0.00 H new ATOM 0 HA ALA A 62 4.393 7.867 -5.937 1.00 0.00 H new ATOM 0 HB1 ALA A 62 2.196 7.316 -6.990 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.551 6.562 -7.863 1.00 0.00 H new ATOM 0 HB3 ALA A 62 2.541 5.583 -6.773 1.00 0.00 H new ATOM 867 N SER A 63 2.863 5.938 -3.745 1.00 0.00 N ATOM 868 CA SER A 63 2.156 5.898 -2.450 1.00 0.00 C ATOM 869 C SER A 63 2.756 6.859 -1.418 1.00 0.00 C ATOM 870 O SER A 63 2.037 7.571 -0.722 1.00 0.00 O ATOM 871 CB SER A 63 2.212 4.471 -1.883 1.00 0.00 C ATOM 872 OG SER A 63 1.250 4.254 -0.869 1.00 0.00 O ATOM 0 H SER A 63 3.133 5.010 -4.072 1.00 0.00 H new ATOM 0 HA SER A 63 1.128 6.209 -2.637 1.00 0.00 H new ATOM 0 HB2 SER A 63 2.052 3.756 -2.690 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.208 4.282 -1.482 1.00 0.00 H new ATOM 0 HG SER A 63 1.323 3.333 -0.541 1.00 0.00 H new ATOM 878 N CYS A 64 4.091 6.872 -1.321 1.00 0.00 N ATOM 879 CA CYS A 64 4.828 7.832 -0.506 1.00 0.00 C ATOM 880 C CYS A 64 4.736 9.264 -1.069 1.00 0.00 C ATOM 881 O CYS A 64 4.306 10.181 -0.369 1.00 0.00 O ATOM 882 CB CYS A 64 6.293 7.393 -0.405 1.00 0.00 C ATOM 883 SG CYS A 64 6.687 6.093 0.793 1.00 0.00 S ATOM 0 H CYS A 64 4.691 6.209 -1.812 1.00 0.00 H new ATOM 0 HA CYS A 64 4.376 7.850 0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 64 6.612 7.053 -1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 64 6.892 8.270 -0.161 1.00 0.00 H new ATOM 888 N GLY A 65 5.206 9.488 -2.303 1.00 0.00 N ATOM 889 CA GLY A 65 5.204 10.807 -2.936 1.00 0.00 C ATOM 890 C GLY A 65 6.504 11.142 -3.670 1.00 0.00 C ATOM 891 O GLY A 65 7.252 10.274 -4.113 1.00 0.00 O ATOM 0 H GLY A 65 5.600 8.753 -2.891 1.00 0.00 H new ATOM 0 HA2 GLY A 65 4.375 10.860 -3.642 1.00 0.00 H new ATOM 0 HA3 GLY A 65 5.022 11.565 -2.174 1.00 0.00 H new ATOM 895 N LYS A 66 6.778 12.439 -3.851 1.00 0.00 N ATOM 896 CA LYS A 66 8.023 12.923 -4.469 1.00 0.00 C ATOM 897 C LYS A 66 9.177 12.943 -3.467 1.00 0.00 C ATOM 898 O LYS A 66 9.028 13.458 -2.368 1.00 0.00 O ATOM 899 CB LYS A 66 7.810 14.320 -5.060 1.00 0.00 C ATOM 900 CG LYS A 66 7.114 14.220 -6.423 1.00 0.00 C ATOM 901 CD LYS A 66 7.226 15.558 -7.161 1.00 0.00 C ATOM 902 CE LYS A 66 6.660 15.475 -8.583 1.00 0.00 C ATOM 903 NZ LYS A 66 5.177 15.397 -8.585 1.00 0.00 N ATOM 0 H LYS A 66 6.142 13.187 -3.573 1.00 0.00 H new ATOM 0 HA LYS A 66 8.290 12.232 -5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 66 7.208 14.922 -4.380 1.00 0.00 H new ATOM 0 HB3 LYS A 66 8.769 14.826 -5.170 1.00 0.00 H new ATOM 0 HG2 LYS A 66 7.569 13.427 -7.017 1.00 0.00 H new ATOM 0 HG3 LYS A 66 6.065 13.955 -6.288 1.00 0.00 H new ATOM 0 HD2 LYS A 66 6.692 16.327 -6.602 1.00 0.00 H new ATOM 0 HD3 LYS A 66 8.272 15.863 -7.204 1.00 0.00 H new ATOM 0 HE2 LYS A 66 6.978 16.348 -9.152 1.00 0.00 H new ATOM 0 HE3 LYS A 66 7.070 14.600 -9.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 4.834 15.342 -9.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 4.873 14.550 -8.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 4.784 16.244 -8.127 1.00 0.00 H new ATOM 917 N GLY A 67 10.337 12.420 -3.872 1.00 0.00 N ATOM 918 CA GLY A 67 11.550 12.366 -3.038 1.00 0.00 C ATOM 919 C GLY A 67 11.590 11.189 -2.053 1.00 0.00 C ATOM 920 O GLY A 67 12.451 11.132 -1.178 1.00 0.00 O ATOM 0 H GLY A 67 10.466 12.016 -4.800 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.422 12.309 -3.690 1.00 0.00 H new ATOM 0 HA3 GLY A 67 11.632 13.297 -2.477 1.00 0.00 H new ATOM 924 N GLN A 68 10.662 10.241 -2.181 1.00 0.00 N ATOM 925 CA GLN A 68 10.522 9.085 -1.306 1.00 0.00 C ATOM 926 C GLN A 68 10.237 7.830 -2.139 1.00 0.00 C ATOM 927 O GLN A 68 9.727 7.921 -3.256 1.00 0.00 O ATOM 928 CB GLN A 68 9.378 9.366 -0.317 1.00 0.00 C ATOM 929 CG GLN A 68 9.646 10.456 0.739 1.00 0.00 C ATOM 930 CD GLN A 68 10.654 9.994 1.779 1.00 0.00 C ATOM 931 OE1 GLN A 68 10.323 9.526 2.851 1.00 0.00 O ATOM 932 NE2 GLN A 68 11.930 10.069 1.495 1.00 0.00 N ATOM 0 H GLN A 68 9.964 10.261 -2.924 1.00 0.00 H new ATOM 0 HA GLN A 68 11.444 8.911 -0.752 1.00 0.00 H new ATOM 0 HB2 GLN A 68 8.494 9.651 -0.887 1.00 0.00 H new ATOM 0 HB3 GLN A 68 9.137 8.438 0.202 1.00 0.00 H new ATOM 0 HG2 GLN A 68 10.016 11.356 0.248 1.00 0.00 H new ATOM 0 HG3 GLN A 68 8.711 10.723 1.232 1.00 0.00 H new ATOM 0 HE21 GLN A 68 12.232 10.458 0.602 1.00 0.00 H new ATOM 0 HE22 GLN A 68 12.622 9.738 2.167 1.00 0.00 H new ATOM 941 N LYS A 69 10.580 6.660 -1.597 1.00 0.00 N ATOM 942 CA LYS A 69 10.392 5.333 -2.194 1.00 0.00 C ATOM 943 C LYS A 69 9.862 4.371 -1.136 1.00 0.00 C ATOM 944 O LYS A 69 10.384 4.288 -0.028 1.00 0.00 O ATOM 945 CB LYS A 69 11.735 4.829 -2.748 1.00 0.00 C ATOM 946 CG LYS A 69 12.145 5.507 -4.060 1.00 0.00 C ATOM 947 CD LYS A 69 11.538 4.930 -5.340 1.00 0.00 C ATOM 948 CE LYS A 69 12.385 5.263 -6.573 1.00 0.00 C ATOM 949 NZ LYS A 69 13.651 4.482 -6.588 1.00 0.00 N ATOM 0 H LYS A 69 11.021 6.608 -0.679 1.00 0.00 H new ATOM 0 HA LYS A 69 9.671 5.393 -3.010 1.00 0.00 H new ATOM 0 HB2 LYS A 69 12.513 4.996 -2.003 1.00 0.00 H new ATOM 0 HB3 LYS A 69 11.673 3.753 -2.908 1.00 0.00 H new ATOM 0 HG2 LYS A 69 11.876 6.561 -3.999 1.00 0.00 H new ATOM 0 HG3 LYS A 69 13.231 5.460 -4.145 1.00 0.00 H new ATOM 0 HD2 LYS A 69 11.447 3.848 -5.243 1.00 0.00 H new ATOM 0 HD3 LYS A 69 10.531 5.324 -5.474 1.00 0.00 H new ATOM 0 HE2 LYS A 69 11.814 5.051 -7.477 1.00 0.00 H new ATOM 0 HE3 LYS A 69 12.613 6.329 -6.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 14.069 4.516 -7.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 14.318 4.889 -5.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 13.452 3.494 -6.332 1.00 0.00 H new ATOM 963 N CYS A 70 8.808 3.644 -1.475 1.00 0.00 N ATOM 964 CA CYS A 70 8.246 2.619 -0.597 1.00 0.00 C ATOM 965 C CYS A 70 9.154 1.389 -0.564 1.00 0.00 C ATOM 966 O CYS A 70 9.261 0.698 -1.576 1.00 0.00 O ATOM 967 CB CYS A 70 6.861 2.224 -1.092 1.00 0.00 C ATOM 968 SG CYS A 70 5.909 1.267 0.126 1.00 0.00 S ATOM 0 H CYS A 70 8.317 3.745 -2.363 1.00 0.00 H new ATOM 0 HA CYS A 70 8.169 3.024 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 70 6.305 3.125 -1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 70 6.962 1.638 -2.005 1.00 0.00 H new ATOM 0 HG CYS A 70 4.744 0.972 -0.369 1.00 0.00 H new ATOM 973 N CYS A 71 9.804 1.128 0.567 1.00 0.00 N ATOM 974 CA CYS A 71 10.655 -0.036 0.746 1.00 0.00 C ATOM 975 C CYS A 71 9.996 -1.086 1.636 1.00 0.00 C ATOM 976 O CYS A 71 9.073 -0.797 2.399 1.00 0.00 O ATOM 977 CB CYS A 71 12.005 0.415 1.285 1.00 0.00 C ATOM 978 SG CYS A 71 13.038 1.136 -0.009 1.00 0.00 S ATOM 0 H CYS A 71 9.752 1.727 1.391 1.00 0.00 H new ATOM 0 HA CYS A 71 10.810 -0.521 -0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 71 11.853 1.147 2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 71 12.521 -0.436 1.730 1.00 0.00 H new ATOM 983 N VAL A 72 10.488 -2.322 1.562 1.00 0.00 N ATOM 984 CA VAL A 72 10.024 -3.430 2.401 1.00 0.00 C ATOM 985 C VAL A 72 11.193 -4.143 3.063 1.00 0.00 C ATOM 986 O VAL A 72 12.257 -4.316 2.461 1.00 0.00 O ATOM 987 CB VAL A 72 9.117 -4.377 1.596 1.00 0.00 C ATOM 988 CG1 VAL A 72 9.897 -5.146 0.520 1.00 0.00 C ATOM 989 CG2 VAL A 72 8.328 -5.353 2.486 1.00 0.00 C ATOM 0 H VAL A 72 11.228 -2.587 0.912 1.00 0.00 H new ATOM 0 HA VAL A 72 9.416 -3.028 3.211 1.00 0.00 H new ATOM 0 HB VAL A 72 8.392 -3.733 1.099 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.217 -5.802 -0.023 1.00 0.00 H new ATOM 0 HG12 VAL A 72 10.352 -4.440 -0.174 1.00 0.00 H new ATOM 0 HG13 VAL A 72 10.677 -5.743 0.993 1.00 0.00 H new ATOM 0 HG21 VAL A 72 7.707 -5.994 1.861 1.00 0.00 H new ATOM 0 HG22 VAL A 72 9.023 -5.967 3.058 1.00 0.00 H new ATOM 0 HG23 VAL A 72 7.694 -4.790 3.171 1.00 0.00 H new ATOM 999 N TRP A 73 10.966 -4.588 4.296 1.00 0.00 N ATOM 1000 CA TRP A 73 11.914 -5.385 5.056 1.00 0.00 C ATOM 1001 C TRP A 73 11.526 -6.867 5.036 1.00 0.00 C ATOM 1002 O TRP A 73 10.580 -7.296 4.368 1.00 0.00 O ATOM 1003 CB TRP A 73 12.060 -4.780 6.462 1.00 0.00 C ATOM 1004 CG TRP A 73 12.280 -3.295 6.446 1.00 0.00 C ATOM 1005 CD1 TRP A 73 11.398 -2.367 6.882 1.00 0.00 C ATOM 1006 CD2 TRP A 73 13.415 -2.553 5.904 1.00 0.00 C ATOM 1007 NE1 TRP A 73 11.925 -1.103 6.683 1.00 0.00 N ATOM 1008 CE2 TRP A 73 13.164 -1.160 6.077 1.00 0.00 C ATOM 1009 CE3 TRP A 73 14.630 -2.917 5.281 1.00 0.00 C ATOM 1010 CZ2 TRP A 73 14.086 -0.182 5.676 1.00 0.00 C ATOM 1011 CZ3 TRP A 73 15.555 -1.942 4.859 1.00 0.00 C ATOM 1012 CH2 TRP A 73 15.286 -0.577 5.058 1.00 0.00 C ATOM 0 H TRP A 73 10.100 -4.399 4.801 1.00 0.00 H new ATOM 0 HA TRP A 73 12.901 -5.354 4.595 1.00 0.00 H new ATOM 0 HB2 TRP A 73 11.164 -5.002 7.041 1.00 0.00 H new ATOM 0 HB3 TRP A 73 12.896 -5.259 6.972 1.00 0.00 H new ATOM 0 HD1 TRP A 73 10.433 -2.579 7.318 1.00 0.00 H new ATOM 0 HE1 TRP A 73 11.456 -0.237 6.951 1.00 0.00 H new ATOM 0 HE3 TRP A 73 14.854 -3.962 5.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 13.876 0.865 5.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 16.475 -2.245 4.381 1.00 0.00 H new ATOM 0 HH2 TRP A 73 16.000 0.167 4.737 1.00 0.00 H new