USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=14 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 K(o=0,f=-0.71) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.264 USER MOD Single : A 28 SER OG : rot 180:sc= 0.00424 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0752) USER MOD Single : A 43 LYS NZ :NH3+ 169:sc= -0.0075 (180deg=-0.124) USER MOD Single : A 48 ASN : amide:sc= -0.277 K(o=-0.28,f=-2.3) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -1.76! C(o=-1.8!,f=-2.1!) USER MOD Single : A 61 SER OG : rot -82:sc= 0.555 USER MOD Single : A 63 SER OG : rot 91:sc= 0.793 USER MOD Single : A 66 LYS NZ :NH3+ -146:sc= -0.314 (180deg=-1.71!) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 69 LYS NZ :NH3+ -163:sc= 0.489 (180deg=0.351) USER MOD Single : A 70 CYS SG : rot 137:sc= 0.705 USER MOD ----------------------------------------------------------------- ATOM 17 N GLU A 2 -14.557 -3.097 9.882 1.00 0.00 N ATOM 18 CA GLU A 2 -14.121 -4.488 9.698 1.00 0.00 C ATOM 19 C GLU A 2 -12.831 -4.563 8.883 1.00 0.00 C ATOM 20 O GLU A 2 -11.977 -5.399 9.158 1.00 0.00 O ATOM 21 CB GLU A 2 -15.229 -5.309 9.030 1.00 0.00 C ATOM 22 CG GLU A 2 -16.655 -4.921 9.454 1.00 0.00 C ATOM 23 CD GLU A 2 -16.804 -4.837 10.983 1.00 0.00 C ATOM 24 OE1 GLU A 2 -16.486 -5.845 11.645 1.00 0.00 O ATOM 25 OE2 GLU A 2 -17.085 -3.709 11.484 1.00 0.00 O ATOM 0 HA GLU A 2 -13.916 -4.910 10.682 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.143 -5.200 7.949 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -15.070 -6.363 9.258 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -16.915 -3.959 9.012 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -17.361 -5.653 9.062 1.00 0.00 H new ATOM 32 N CYS A 3 -12.630 -3.632 7.939 1.00 0.00 N ATOM 33 CA CYS A 3 -11.404 -3.546 7.137 1.00 0.00 C ATOM 34 C CYS A 3 -10.143 -3.573 8.016 1.00 0.00 C ATOM 35 O CYS A 3 -9.246 -4.384 7.783 1.00 0.00 O ATOM 36 CB CYS A 3 -11.448 -2.318 6.207 1.00 0.00 C ATOM 37 SG CYS A 3 -11.973 -2.829 4.551 1.00 0.00 S ATOM 0 H CYS A 3 -13.318 -2.914 7.710 1.00 0.00 H new ATOM 0 HA CYS A 3 -11.350 -4.432 6.504 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -12.137 -1.573 6.604 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.465 -1.850 6.160 1.00 0.00 H new ATOM 42 N VAL A 4 -10.121 -2.752 9.074 1.00 0.00 N ATOM 43 CA VAL A 4 -9.033 -2.686 10.063 1.00 0.00 C ATOM 44 C VAL A 4 -8.737 -4.039 10.729 1.00 0.00 C ATOM 45 O VAL A 4 -7.581 -4.365 10.963 1.00 0.00 O ATOM 46 CB VAL A 4 -9.345 -1.584 11.098 1.00 0.00 C ATOM 47 CG1 VAL A 4 -10.228 -2.026 12.269 1.00 0.00 C ATOM 48 CG2 VAL A 4 -8.056 -0.977 11.635 1.00 0.00 C ATOM 0 H VAL A 4 -10.878 -2.098 9.272 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.116 -2.427 9.534 1.00 0.00 H new ATOM 0 HB VAL A 4 -9.925 -0.842 10.549 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -10.390 -1.183 12.941 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -11.187 -2.377 11.889 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.735 -2.833 12.812 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.295 -0.202 12.363 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.460 -1.754 12.114 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.489 -0.540 10.813 1.00 0.00 H new ATOM 58 N SER A 5 -9.770 -4.864 10.934 1.00 0.00 N ATOM 59 CA SER A 5 -9.675 -6.208 11.515 1.00 0.00 C ATOM 60 C SER A 5 -8.953 -7.187 10.585 1.00 0.00 C ATOM 61 O SER A 5 -8.299 -8.123 11.039 1.00 0.00 O ATOM 62 CB SER A 5 -11.089 -6.728 11.807 1.00 0.00 C ATOM 63 OG SER A 5 -11.083 -7.665 12.859 1.00 0.00 O ATOM 0 H SER A 5 -10.727 -4.606 10.692 1.00 0.00 H new ATOM 0 HA SER A 5 -9.093 -6.138 12.434 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.740 -5.893 12.065 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.502 -7.188 10.909 1.00 0.00 H new ATOM 0 HG SER A 5 -11.997 -7.978 13.024 1.00 0.00 H new ATOM 69 N LYS A 6 -9.022 -6.959 9.265 1.00 0.00 N ATOM 70 CA LYS A 6 -8.255 -7.728 8.284 1.00 0.00 C ATOM 71 C LYS A 6 -6.950 -7.053 7.855 1.00 0.00 C ATOM 72 O LYS A 6 -6.190 -7.675 7.120 1.00 0.00 O ATOM 73 CB LYS A 6 -9.161 -8.033 7.086 1.00 0.00 C ATOM 74 CG LYS A 6 -10.101 -9.221 7.330 1.00 0.00 C ATOM 75 CD LYS A 6 -9.386 -10.577 7.282 1.00 0.00 C ATOM 76 CE LYS A 6 -9.109 -11.002 5.834 1.00 0.00 C ATOM 77 NZ LYS A 6 -8.132 -12.117 5.772 1.00 0.00 N ATOM 0 H LYS A 6 -9.611 -6.236 8.852 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.937 -8.657 8.758 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.755 -7.149 6.853 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.542 -8.240 6.213 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.579 -9.104 8.303 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.893 -9.209 6.582 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.447 -10.517 7.833 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.998 -11.332 7.776 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.041 -11.307 5.359 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.727 -10.151 5.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.967 -12.380 4.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.235 -11.817 6.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.508 -12.937 6.289 1.00 0.00 H new ATOM 91 N GLY A 7 -6.686 -5.821 8.297 1.00 0.00 N ATOM 92 CA GLY A 7 -5.512 -5.051 7.897 1.00 0.00 C ATOM 93 C GLY A 7 -5.619 -4.461 6.490 1.00 0.00 C ATOM 94 O GLY A 7 -4.640 -4.477 5.757 1.00 0.00 O ATOM 0 H GLY A 7 -7.292 -5.326 8.952 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.358 -4.242 8.611 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.632 -5.693 7.947 1.00 0.00 H new ATOM 98 N PHE A 8 -6.792 -3.942 6.109 1.00 0.00 N ATOM 99 CA PHE A 8 -7.004 -3.206 4.857 1.00 0.00 C ATOM 100 C PHE A 8 -6.886 -1.687 5.030 1.00 0.00 C ATOM 101 O PHE A 8 -6.932 -1.165 6.143 1.00 0.00 O ATOM 102 CB PHE A 8 -8.384 -3.569 4.298 1.00 0.00 C ATOM 103 CG PHE A 8 -8.452 -4.979 3.768 1.00 0.00 C ATOM 104 CD1 PHE A 8 -7.687 -5.338 2.646 1.00 0.00 C ATOM 105 CD2 PHE A 8 -9.264 -5.936 4.392 1.00 0.00 C ATOM 106 CE1 PHE A 8 -7.752 -6.644 2.137 1.00 0.00 C ATOM 107 CE2 PHE A 8 -9.287 -7.250 3.907 1.00 0.00 C ATOM 108 CZ PHE A 8 -8.557 -7.605 2.762 1.00 0.00 C ATOM 0 H PHE A 8 -7.637 -4.024 6.674 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.218 -3.498 4.161 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -9.132 -3.445 5.081 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.641 -2.873 3.499 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.047 -4.607 2.174 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.869 -5.661 5.243 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.179 -6.909 1.260 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.873 -7.998 4.420 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.615 -8.608 2.367 1.00 0.00 H new ATOM 118 N GLY A 9 -6.802 -0.969 3.905 1.00 0.00 N ATOM 119 CA GLY A 9 -6.707 0.490 3.860 1.00 0.00 C ATOM 120 C GLY A 9 -7.949 1.115 3.234 1.00 0.00 C ATOM 121 O GLY A 9 -8.357 0.743 2.138 1.00 0.00 O ATOM 0 H GLY A 9 -6.798 -1.398 2.980 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.574 0.878 4.870 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.826 0.780 3.288 1.00 0.00 H new ATOM 125 N CYS A 10 -8.562 2.069 3.920 1.00 0.00 N ATOM 126 CA CYS A 10 -9.646 2.874 3.363 1.00 0.00 C ATOM 127 C CYS A 10 -9.138 3.873 2.329 1.00 0.00 C ATOM 128 O CYS A 10 -8.173 4.579 2.606 1.00 0.00 O ATOM 129 CB CYS A 10 -10.311 3.631 4.509 1.00 0.00 C ATOM 130 SG CYS A 10 -10.943 2.535 5.794 1.00 0.00 S ATOM 0 H CYS A 10 -8.323 2.309 4.882 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.352 2.212 2.862 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.591 4.322 4.948 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -11.130 4.232 4.115 1.00 0.00 H new ATOM 135 N LEU A 11 -9.816 3.977 1.183 1.00 0.00 N ATOM 136 CA LEU A 11 -9.485 4.971 0.152 1.00 0.00 C ATOM 137 C LEU A 11 -10.752 5.524 -0.515 1.00 0.00 C ATOM 138 O LEU A 11 -11.812 4.917 -0.377 1.00 0.00 O ATOM 139 CB LEU A 11 -8.514 4.346 -0.878 1.00 0.00 C ATOM 140 CG LEU A 11 -7.051 4.224 -0.404 1.00 0.00 C ATOM 141 CD1 LEU A 11 -6.187 3.596 -1.496 1.00 0.00 C ATOM 142 CD2 LEU A 11 -6.446 5.582 -0.042 1.00 0.00 C ATOM 0 H LEU A 11 -10.606 3.379 0.942 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.987 5.819 0.622 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.878 3.353 -1.143 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.537 4.947 -1.787 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.065 3.595 0.486 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.158 3.517 -1.145 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.567 2.602 -1.734 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.219 4.220 -2.389 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.416 5.445 0.286 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.465 6.234 -0.916 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.025 6.036 0.762 1.00 0.00 H new ATOM 154 N PRO A 12 -10.688 6.662 -1.231 1.00 0.00 N ATOM 155 CA PRO A 12 -11.807 7.170 -2.028 1.00 0.00 C ATOM 156 C PRO A 12 -12.103 6.283 -3.242 1.00 0.00 C ATOM 157 O PRO A 12 -11.181 5.910 -3.949 1.00 0.00 O ATOM 158 CB PRO A 12 -11.409 8.598 -2.408 1.00 0.00 C ATOM 159 CG PRO A 12 -9.885 8.581 -2.394 1.00 0.00 C ATOM 160 CD PRO A 12 -9.539 7.559 -1.318 1.00 0.00 C ATOM 0 HA PRO A 12 -12.743 7.162 -1.469 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.795 8.870 -3.390 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.805 9.324 -1.698 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.480 8.292 -3.364 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.477 9.564 -2.158 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.634 7.010 -1.578 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.352 8.047 -0.362 1.00 0.00 H new ATOM 168 N GLN A 13 -13.379 6.002 -3.557 1.00 0.00 N ATOM 169 CA GLN A 13 -13.798 5.242 -4.762 1.00 0.00 C ATOM 170 C GLN A 13 -13.248 5.762 -6.107 1.00 0.00 C ATOM 171 O GLN A 13 -13.362 5.059 -7.113 1.00 0.00 O ATOM 172 CB GLN A 13 -15.321 5.292 -4.901 1.00 0.00 C ATOM 173 CG GLN A 13 -16.060 4.527 -3.808 1.00 0.00 C ATOM 174 CD GLN A 13 -17.568 4.523 -4.009 1.00 0.00 C ATOM 175 OE1 GLN A 13 -18.096 5.006 -4.993 1.00 0.00 O ATOM 176 NE2 GLN A 13 -18.313 3.921 -3.111 1.00 0.00 N ATOM 0 H GLN A 13 -14.165 6.298 -2.978 1.00 0.00 H new ATOM 0 HA GLN A 13 -13.394 4.244 -4.591 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -15.645 6.333 -4.887 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -15.602 4.884 -5.872 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -15.699 3.499 -3.782 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -15.828 4.971 -2.840 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -17.882 3.512 -2.282 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -19.323 3.862 -3.243 1.00 0.00 H new ATOM 185 N SER A 14 -12.759 7.008 -6.121 1.00 0.00 N ATOM 186 CA SER A 14 -12.029 7.642 -7.222 1.00 0.00 C ATOM 187 C SER A 14 -10.606 7.071 -7.377 1.00 0.00 C ATOM 188 O SER A 14 -10.218 6.703 -8.478 1.00 0.00 O ATOM 189 CB SER A 14 -12.005 9.165 -6.992 1.00 0.00 C ATOM 190 OG SER A 14 -12.026 9.868 -8.217 1.00 0.00 O ATOM 0 H SER A 14 -12.868 7.633 -5.322 1.00 0.00 H new ATOM 0 HA SER A 14 -12.544 7.425 -8.158 1.00 0.00 H new ATOM 0 HB2 SER A 14 -12.863 9.457 -6.387 1.00 0.00 H new ATOM 0 HB3 SER A 14 -11.112 9.436 -6.430 1.00 0.00 H new ATOM 0 HG SER A 14 -12.012 10.832 -8.041 1.00 0.00 H new ATOM 196 N ASP A 15 -9.860 6.930 -6.273 1.00 0.00 N ATOM 197 CA ASP A 15 -8.511 6.330 -6.244 1.00 0.00 C ATOM 198 C ASP A 15 -8.562 4.785 -6.204 1.00 0.00 C ATOM 199 O ASP A 15 -7.754 4.098 -6.820 1.00 0.00 O ATOM 200 CB ASP A 15 -7.774 6.882 -5.009 1.00 0.00 C ATOM 201 CG ASP A 15 -6.247 6.835 -5.096 1.00 0.00 C ATOM 202 OD1 ASP A 15 -5.708 7.460 -6.035 1.00 0.00 O ATOM 203 OD2 ASP A 15 -5.651 6.287 -4.141 1.00 0.00 O ATOM 0 H ASP A 15 -10.180 7.235 -5.354 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.981 6.595 -7.159 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.083 7.915 -4.851 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.091 6.317 -4.132 1.00 0.00 H new ATOM 208 N CYS A 16 -9.551 4.215 -5.500 1.00 0.00 N ATOM 209 CA CYS A 16 -9.725 2.773 -5.349 1.00 0.00 C ATOM 210 C CYS A 16 -10.559 2.165 -6.499 1.00 0.00 C ATOM 211 O CYS A 16 -11.784 2.375 -6.535 1.00 0.00 O ATOM 212 CB CYS A 16 -10.380 2.464 -4.000 1.00 0.00 C ATOM 213 SG CYS A 16 -10.312 0.699 -3.626 1.00 0.00 S ATOM 0 H CYS A 16 -10.263 4.759 -5.012 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.736 2.316 -5.388 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.877 3.024 -3.212 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -11.418 2.795 -4.013 1.00 0.00 H new ATOM 218 N PRO A 17 -9.958 1.375 -7.415 1.00 0.00 N ATOM 219 CA PRO A 17 -10.661 0.820 -8.568 1.00 0.00 C ATOM 220 C PRO A 17 -11.750 -0.165 -8.140 1.00 0.00 C ATOM 221 O PRO A 17 -11.615 -0.881 -7.146 1.00 0.00 O ATOM 222 CB PRO A 17 -9.590 0.112 -9.404 1.00 0.00 C ATOM 223 CG PRO A 17 -8.552 -0.290 -8.364 1.00 0.00 C ATOM 224 CD PRO A 17 -8.593 0.862 -7.365 1.00 0.00 C ATOM 0 HA PRO A 17 -11.166 1.603 -9.133 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -9.994 -0.755 -9.927 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -9.168 0.772 -10.161 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -8.802 -1.240 -7.893 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.562 -0.404 -8.806 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.339 0.520 -6.362 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.873 1.636 -7.630 1.00 0.00 H new ATOM 232 N GLN A 18 -12.811 -0.270 -8.952 1.00 0.00 N ATOM 233 CA GLN A 18 -13.942 -1.177 -8.692 1.00 0.00 C ATOM 234 C GLN A 18 -13.542 -2.650 -8.492 1.00 0.00 C ATOM 235 O GLN A 18 -14.341 -3.423 -7.981 1.00 0.00 O ATOM 236 CB GLN A 18 -15.034 -1.053 -9.768 1.00 0.00 C ATOM 237 CG GLN A 18 -14.688 -1.715 -11.115 1.00 0.00 C ATOM 238 CD GLN A 18 -15.933 -2.223 -11.830 1.00 0.00 C ATOM 239 OE1 GLN A 18 -16.412 -1.637 -12.782 1.00 0.00 O ATOM 240 NE2 GLN A 18 -16.514 -3.321 -11.394 1.00 0.00 N ATOM 0 H GLN A 18 -12.911 0.272 -9.810 1.00 0.00 H new ATOM 0 HA GLN A 18 -14.349 -0.844 -7.737 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -15.953 -1.497 -9.386 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -15.238 0.004 -9.940 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -14.171 -0.997 -11.751 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -14.001 -2.544 -10.947 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -16.123 -3.823 -10.597 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -17.355 -3.670 -11.854 1.00 0.00 H new ATOM 249 N GLU A 19 -12.339 -3.028 -8.930 1.00 0.00 N ATOM 250 CA GLU A 19 -11.755 -4.360 -8.768 1.00 0.00 C ATOM 251 C GLU A 19 -11.178 -4.596 -7.356 1.00 0.00 C ATOM 252 O GLU A 19 -11.248 -5.714 -6.847 1.00 0.00 O ATOM 253 CB GLU A 19 -10.711 -4.553 -9.887 1.00 0.00 C ATOM 254 CG GLU A 19 -9.317 -3.949 -9.624 1.00 0.00 C ATOM 255 CD GLU A 19 -8.429 -4.835 -8.741 1.00 0.00 C ATOM 256 OE1 GLU A 19 -8.642 -6.065 -8.760 1.00 0.00 O ATOM 257 OE2 GLU A 19 -7.548 -4.304 -8.040 1.00 0.00 O ATOM 0 H GLU A 19 -11.720 -2.388 -9.428 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.534 -5.116 -8.862 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.594 -5.622 -10.067 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -11.107 -4.117 -10.804 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.816 -3.780 -10.577 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.434 -2.975 -9.148 1.00 0.00 H new ATOM 264 N ALA A 20 -10.646 -3.539 -6.727 1.00 0.00 N ATOM 265 CA ALA A 20 -10.064 -3.553 -5.385 1.00 0.00 C ATOM 266 C ALA A 20 -11.073 -3.159 -4.299 1.00 0.00 C ATOM 267 O ALA A 20 -10.819 -3.390 -3.117 1.00 0.00 O ATOM 268 CB ALA A 20 -8.895 -2.565 -5.340 1.00 0.00 C ATOM 0 H ALA A 20 -10.610 -2.616 -7.159 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.737 -4.573 -5.184 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.454 -2.568 -4.343 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.142 -2.859 -6.071 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.256 -1.563 -5.574 1.00 0.00 H new ATOM 274 N ARG A 21 -12.197 -2.528 -4.677 1.00 0.00 N ATOM 275 CA ARG A 21 -13.302 -2.193 -3.764 1.00 0.00 C ATOM 276 C ARG A 21 -13.767 -3.410 -2.961 1.00 0.00 C ATOM 277 O ARG A 21 -14.399 -4.312 -3.503 1.00 0.00 O ATOM 278 CB ARG A 21 -14.499 -1.620 -4.527 1.00 0.00 C ATOM 279 CG ARG A 21 -14.247 -0.226 -5.096 1.00 0.00 C ATOM 280 CD ARG A 21 -15.569 0.345 -5.618 1.00 0.00 C ATOM 281 NE ARG A 21 -15.354 1.551 -6.438 1.00 0.00 N ATOM 282 CZ ARG A 21 -16.237 2.100 -7.252 1.00 0.00 C ATOM 283 NH1 ARG A 21 -17.438 1.600 -7.395 1.00 0.00 N ATOM 284 NH2 ARG A 21 -15.931 3.164 -7.938 1.00 0.00 N ATOM 0 H ARG A 21 -12.366 -2.232 -5.639 1.00 0.00 H new ATOM 0 HA ARG A 21 -12.914 -1.442 -3.076 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -14.757 -2.296 -5.343 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.360 -1.581 -3.860 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -13.833 0.426 -4.327 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -13.514 -0.275 -5.901 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -16.084 -0.411 -6.211 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -16.218 0.587 -4.777 1.00 0.00 H new ATOM 0 HE ARG A 21 -14.441 2.002 -6.371 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -17.710 0.768 -6.871 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.102 2.042 -8.030 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.004 3.579 -7.849 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -16.619 3.582 -8.565 1.00 0.00 H new ATOM 298 N LEU A 22 -13.486 -3.423 -1.661 1.00 0.00 N ATOM 299 CA LEU A 22 -13.891 -4.512 -0.783 1.00 0.00 C ATOM 300 C LEU A 22 -15.313 -4.313 -0.244 1.00 0.00 C ATOM 301 O LEU A 22 -15.883 -3.224 -0.299 1.00 0.00 O ATOM 302 CB LEU A 22 -12.898 -4.628 0.380 1.00 0.00 C ATOM 303 CG LEU A 22 -11.436 -4.862 -0.024 1.00 0.00 C ATOM 304 CD1 LEU A 22 -10.511 -4.611 1.160 1.00 0.00 C ATOM 305 CD2 LEU A 22 -11.246 -6.292 -0.526 1.00 0.00 C ATOM 0 H LEU A 22 -12.972 -2.679 -1.189 1.00 0.00 H new ATOM 0 HA LEU A 22 -13.889 -5.433 -1.365 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -12.952 -3.715 0.974 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.215 -5.447 1.025 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.187 -4.166 -0.825 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.478 -4.781 0.857 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -10.625 -3.581 1.499 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.767 -5.291 1.973 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.204 -6.443 -0.809 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.513 -6.994 0.264 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -11.885 -6.461 -1.392 1.00 0.00 H new ATOM 317 N SER A 23 -15.821 -5.362 0.404 1.00 0.00 N ATOM 318 CA SER A 23 -17.170 -5.422 0.981 1.00 0.00 C ATOM 319 C SER A 23 -17.143 -5.665 2.497 1.00 0.00 C ATOM 320 O SER A 23 -18.107 -6.139 3.085 1.00 0.00 O ATOM 321 CB SER A 23 -17.995 -6.464 0.217 1.00 0.00 C ATOM 322 OG SER A 23 -19.370 -6.142 0.243 1.00 0.00 O ATOM 0 H SER A 23 -15.291 -6.221 0.548 1.00 0.00 H new ATOM 0 HA SER A 23 -17.654 -4.452 0.864 1.00 0.00 H new ATOM 0 HB2 SER A 23 -17.651 -6.519 -0.816 1.00 0.00 H new ATOM 0 HB3 SER A 23 -17.841 -7.449 0.658 1.00 0.00 H new ATOM 0 HG SER A 23 -19.874 -6.821 -0.252 1.00 0.00 H new ATOM 328 N TYR A 24 -16.018 -5.344 3.155 1.00 0.00 N ATOM 329 CA TYR A 24 -15.884 -5.438 4.616 1.00 0.00 C ATOM 330 C TYR A 24 -16.703 -4.382 5.384 1.00 0.00 C ATOM 331 O TYR A 24 -16.961 -4.560 6.556 1.00 0.00 O ATOM 332 CB TYR A 24 -14.398 -5.364 5.003 1.00 0.00 C ATOM 333 CG TYR A 24 -13.628 -6.629 4.707 1.00 0.00 C ATOM 334 CD1 TYR A 24 -13.737 -7.746 5.557 1.00 0.00 C ATOM 335 CD2 TYR A 24 -12.804 -6.689 3.575 1.00 0.00 C ATOM 336 CE1 TYR A 24 -13.033 -8.926 5.257 1.00 0.00 C ATOM 337 CE2 TYR A 24 -12.135 -7.876 3.246 1.00 0.00 C ATOM 338 CZ TYR A 24 -12.229 -8.994 4.099 1.00 0.00 C ATOM 339 OH TYR A 24 -11.442 -10.076 3.852 1.00 0.00 O ATOM 0 H TYR A 24 -15.175 -5.011 2.687 1.00 0.00 H new ATOM 0 HA TYR A 24 -16.300 -6.402 4.911 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -13.934 -4.534 4.470 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -14.320 -5.143 6.067 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -14.360 -7.697 6.438 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -12.684 -5.815 2.952 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -13.108 -9.781 5.913 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -11.549 -7.934 2.341 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.961 -9.945 3.008 1.00 0.00 H new ATOM 349 N GLY A 25 -17.115 -3.279 4.758 1.00 0.00 N ATOM 350 CA GLY A 25 -17.941 -2.226 5.368 1.00 0.00 C ATOM 351 C GLY A 25 -17.311 -1.593 6.610 1.00 0.00 C ATOM 352 O GLY A 25 -17.729 -1.806 7.741 1.00 0.00 O ATOM 0 H GLY A 25 -16.879 -3.084 3.785 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.126 -1.447 4.628 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -18.910 -2.647 5.637 1.00 0.00 H new ATOM 356 N GLY A 26 -16.280 -0.774 6.416 1.00 0.00 N ATOM 357 CA GLY A 26 -15.553 -0.186 7.542 1.00 0.00 C ATOM 358 C GLY A 26 -14.625 0.946 7.157 1.00 0.00 C ATOM 359 O GLY A 26 -13.601 1.124 7.806 1.00 0.00 O ATOM 0 H GLY A 26 -15.930 -0.503 5.497 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -16.273 0.182 8.273 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -14.972 -0.967 8.032 1.00 0.00 H new ATOM 363 N CYS A 27 -14.981 1.674 6.105 1.00 0.00 N ATOM 364 CA CYS A 27 -14.233 2.824 5.614 1.00 0.00 C ATOM 365 C CYS A 27 -15.128 4.038 5.391 1.00 0.00 C ATOM 366 O CYS A 27 -16.339 3.904 5.257 1.00 0.00 O ATOM 367 CB CYS A 27 -13.528 2.392 4.332 1.00 0.00 C ATOM 368 SG CYS A 27 -12.127 1.322 4.697 1.00 0.00 S ATOM 0 H CYS A 27 -15.818 1.476 5.557 1.00 0.00 H new ATOM 0 HA CYS A 27 -13.502 3.140 6.358 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -14.231 1.868 3.684 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -13.186 3.272 3.786 1.00 0.00 H new ATOM 373 N SER A 28 -14.512 5.215 5.281 1.00 0.00 N ATOM 374 CA SER A 28 -15.192 6.504 5.094 1.00 0.00 C ATOM 375 C SER A 28 -16.052 6.554 3.829 1.00 0.00 C ATOM 376 O SER A 28 -17.067 7.236 3.790 1.00 0.00 O ATOM 377 CB SER A 28 -14.129 7.602 5.024 1.00 0.00 C ATOM 378 OG SER A 28 -13.270 7.469 6.138 1.00 0.00 O ATOM 0 H SER A 28 -13.497 5.304 5.320 1.00 0.00 H new ATOM 0 HA SER A 28 -15.867 6.648 5.938 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.562 7.521 4.097 1.00 0.00 H new ATOM 0 HB3 SER A 28 -14.600 8.585 5.024 1.00 0.00 H new ATOM 0 HG SER A 28 -12.582 8.166 6.105 1.00 0.00 H new ATOM 384 N THR A 29 -15.636 5.829 2.792 1.00 0.00 N ATOM 385 CA THR A 29 -16.325 5.754 1.496 1.00 0.00 C ATOM 386 C THR A 29 -16.217 4.369 0.874 1.00 0.00 C ATOM 387 O THR A 29 -17.232 3.760 0.540 1.00 0.00 O ATOM 388 CB THR A 29 -15.791 6.825 0.538 1.00 0.00 C ATOM 389 OG1 THR A 29 -16.249 6.582 -0.776 1.00 0.00 O ATOM 390 CG2 THR A 29 -14.269 6.892 0.461 1.00 0.00 C ATOM 0 H THR A 29 -14.789 5.261 2.826 1.00 0.00 H new ATOM 0 HA THR A 29 -17.383 5.945 1.677 1.00 0.00 H new ATOM 0 HB THR A 29 -16.161 7.767 0.943 1.00 0.00 H new ATOM 0 HG1 THR A 29 -15.902 7.274 -1.377 1.00 0.00 H new ATOM 0 HG21 THR A 29 -13.974 7.675 -0.238 1.00 0.00 H new ATOM 0 HG22 THR A 29 -13.864 7.116 1.448 1.00 0.00 H new ATOM 0 HG23 THR A 29 -13.880 5.934 0.118 1.00 0.00 H new ATOM 398 N VAL A 30 -14.992 3.864 0.702 1.00 0.00 N ATOM 399 CA VAL A 30 -14.743 2.504 0.233 1.00 0.00 C ATOM 400 C VAL A 30 -13.479 1.926 0.876 1.00 0.00 C ATOM 401 O VAL A 30 -12.566 2.642 1.299 1.00 0.00 O ATOM 402 CB VAL A 30 -14.771 2.464 -1.304 1.00 0.00 C ATOM 403 CG1 VAL A 30 -13.529 3.029 -1.978 1.00 0.00 C ATOM 404 CG2 VAL A 30 -15.033 1.099 -1.922 1.00 0.00 C ATOM 0 H VAL A 30 -14.141 4.394 0.887 1.00 0.00 H new ATOM 0 HA VAL A 30 -15.544 1.840 0.558 1.00 0.00 H new ATOM 0 HB VAL A 30 -15.627 3.110 -1.498 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.639 2.959 -3.060 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -13.404 4.074 -1.693 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.654 2.460 -1.664 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -15.032 1.185 -3.009 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.253 0.404 -1.612 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -16.003 0.729 -1.589 1.00 0.00 H new ATOM 414 N CYS A 31 -13.465 0.608 1.020 1.00 0.00 N ATOM 415 CA CYS A 31 -12.296 -0.159 1.422 1.00 0.00 C ATOM 416 C CYS A 31 -11.491 -0.519 0.168 1.00 0.00 C ATOM 417 O CYS A 31 -12.089 -0.933 -0.825 1.00 0.00 O ATOM 418 CB CYS A 31 -12.784 -1.448 2.077 1.00 0.00 C ATOM 419 SG CYS A 31 -13.291 -1.477 3.812 1.00 0.00 S ATOM 0 H CYS A 31 -14.288 0.028 0.856 1.00 0.00 H new ATOM 0 HA CYS A 31 -11.676 0.414 2.112 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -13.632 -1.803 1.491 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -11.988 -2.184 1.965 1.00 0.00 H new ATOM 424 N CYS A 32 -10.164 -0.435 0.243 1.00 0.00 N ATOM 425 CA CYS A 32 -9.266 -0.850 -0.828 1.00 0.00 C ATOM 426 C CYS A 32 -8.352 -2.001 -0.398 1.00 0.00 C ATOM 427 O CYS A 32 -7.798 -2.012 0.709 1.00 0.00 O ATOM 428 CB CYS A 32 -8.455 0.354 -1.311 1.00 0.00 C ATOM 429 SG CYS A 32 -8.361 0.414 -3.113 1.00 0.00 S ATOM 0 H CYS A 32 -9.677 -0.071 1.062 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.869 -1.228 -1.654 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.910 1.272 -0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.449 0.306 -0.895 1.00 0.00 H new ATOM 434 N ASP A 33 -8.203 -2.980 -1.285 1.00 0.00 N ATOM 435 CA ASP A 33 -7.368 -4.148 -1.046 1.00 0.00 C ATOM 436 C ASP A 33 -5.883 -3.833 -1.250 1.00 0.00 C ATOM 437 O ASP A 33 -5.386 -3.746 -2.372 1.00 0.00 O ATOM 438 CB ASP A 33 -7.827 -5.333 -1.894 1.00 0.00 C ATOM 439 CG ASP A 33 -7.258 -6.631 -1.315 1.00 0.00 C ATOM 440 OD1 ASP A 33 -6.062 -6.621 -0.941 1.00 0.00 O ATOM 441 OD2 ASP A 33 -8.023 -7.608 -1.173 1.00 0.00 O ATOM 0 H ASP A 33 -8.662 -2.983 -2.196 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.485 -4.433 -0.000 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.916 -5.379 -1.914 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.494 -5.206 -2.924 1.00 0.00 H new ATOM 446 N LEU A 34 -5.154 -3.665 -0.146 1.00 0.00 N ATOM 447 CA LEU A 34 -3.714 -3.423 -0.177 1.00 0.00 C ATOM 448 C LEU A 34 -2.965 -4.557 -0.888 1.00 0.00 C ATOM 449 O LEU A 34 -2.014 -4.287 -1.604 1.00 0.00 O ATOM 450 CB LEU A 34 -3.162 -3.270 1.247 1.00 0.00 C ATOM 451 CG LEU A 34 -3.884 -2.243 2.134 1.00 0.00 C ATOM 452 CD1 LEU A 34 -3.420 -2.442 3.568 1.00 0.00 C ATOM 453 CD2 LEU A 34 -3.581 -0.805 1.725 1.00 0.00 C ATOM 0 H LEU A 34 -5.547 -3.693 0.795 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.556 -2.499 -0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.204 -4.241 1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.110 -2.991 1.181 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.957 -2.401 2.026 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.921 -1.722 4.216 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.664 -3.454 3.892 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.342 -2.293 3.626 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.115 -0.119 2.383 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.509 -0.622 1.804 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.902 -0.644 0.696 1.00 0.00 H new ATOM 465 N SER A 35 -3.381 -5.813 -0.700 1.00 0.00 N ATOM 466 CA SER A 35 -2.778 -6.990 -1.339 1.00 0.00 C ATOM 467 C SER A 35 -2.888 -6.928 -2.866 1.00 0.00 C ATOM 468 O SER A 35 -1.940 -7.300 -3.557 1.00 0.00 O ATOM 469 CB SER A 35 -3.454 -8.266 -0.809 1.00 0.00 C ATOM 470 OG SER A 35 -2.618 -9.402 -0.941 1.00 0.00 O ATOM 0 H SER A 35 -4.162 -6.046 -0.087 1.00 0.00 H new ATOM 0 HA SER A 35 -1.717 -7.004 -1.089 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.716 -8.129 0.240 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.385 -8.435 -1.351 1.00 0.00 H new ATOM 0 HG SER A 35 -3.082 -10.192 -0.592 1.00 0.00 H new ATOM 548 N LYS A 41 3.717 -1.990 2.009 1.00 0.00 N ATOM 549 CA LYS A 41 3.439 -2.139 3.444 1.00 0.00 C ATOM 550 C LYS A 41 3.150 -3.591 3.870 1.00 0.00 C ATOM 551 O LYS A 41 3.445 -3.994 4.987 1.00 0.00 O ATOM 552 CB LYS A 41 2.351 -1.138 3.885 1.00 0.00 C ATOM 553 CG LYS A 41 0.910 -1.456 3.444 1.00 0.00 C ATOM 554 CD LYS A 41 0.478 -0.872 2.088 1.00 0.00 C ATOM 555 CE LYS A 41 -0.171 0.516 2.235 1.00 0.00 C ATOM 556 NZ LYS A 41 0.804 1.635 2.297 1.00 0.00 N ATOM 0 HA LYS A 41 4.353 -1.889 3.982 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.369 -1.071 4.973 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.617 -0.153 3.501 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.793 -2.539 3.405 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.227 -1.089 4.210 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.346 -0.798 1.433 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.226 -1.552 1.609 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.845 0.681 1.395 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.780 0.527 3.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.294 2.541 2.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.354 1.568 3.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.447 1.581 1.481 1.00 0.00 H new ATOM 570 N GLY A 42 2.604 -4.403 2.961 1.00 0.00 N ATOM 571 CA GLY A 42 2.138 -5.765 3.256 1.00 0.00 C ATOM 572 C GLY A 42 3.246 -6.824 3.337 1.00 0.00 C ATOM 573 O GLY A 42 3.106 -7.816 4.041 1.00 0.00 O ATOM 0 H GLY A 42 2.470 -4.132 1.987 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.598 -5.752 4.203 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.425 -6.064 2.487 1.00 0.00 H new ATOM 577 N LYS A 43 4.364 -6.611 2.636 1.00 0.00 N ATOM 578 CA LYS A 43 5.611 -7.394 2.651 1.00 0.00 C ATOM 579 C LYS A 43 6.555 -6.991 3.807 1.00 0.00 C ATOM 580 O LYS A 43 7.701 -7.447 3.840 1.00 0.00 O ATOM 581 CB LYS A 43 6.301 -7.265 1.270 1.00 0.00 C ATOM 582 CG LYS A 43 5.480 -7.802 0.081 1.00 0.00 C ATOM 583 CD LYS A 43 5.419 -9.334 0.006 1.00 0.00 C ATOM 584 CE LYS A 43 4.603 -9.783 -1.217 1.00 0.00 C ATOM 585 NZ LYS A 43 5.266 -9.437 -2.504 1.00 0.00 N ATOM 0 H LYS A 43 4.429 -5.824 1.990 1.00 0.00 H new ATOM 0 HA LYS A 43 5.361 -8.439 2.835 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.528 -6.214 1.091 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.253 -7.796 1.305 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.465 -7.411 0.148 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.909 -7.420 -0.845 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.428 -9.741 -0.054 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.969 -9.731 0.916 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.448 -10.861 -1.170 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.618 -9.318 -1.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.778 -9.918 -3.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.224 -8.408 -2.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.260 -9.742 -2.476 1.00 0.00 H new ATOM 599 N GLY A 44 6.081 -6.154 4.737 1.00 0.00 N ATOM 600 CA GLY A 44 6.833 -5.642 5.890 1.00 0.00 C ATOM 601 C GLY A 44 7.706 -4.420 5.579 1.00 0.00 C ATOM 602 O GLY A 44 8.780 -4.284 6.156 1.00 0.00 O ATOM 0 H GLY A 44 5.125 -5.800 4.706 1.00 0.00 H new ATOM 0 HA2 GLY A 44 6.130 -5.380 6.681 1.00 0.00 H new ATOM 0 HA3 GLY A 44 7.468 -6.439 6.278 1.00 0.00 H new ATOM 606 N GLY A 45 7.295 -3.572 4.634 1.00 0.00 N ATOM 607 CA GLY A 45 8.020 -2.364 4.234 1.00 0.00 C ATOM 608 C GLY A 45 7.273 -1.075 4.576 1.00 0.00 C ATOM 609 O GLY A 45 6.180 -1.113 5.133 1.00 0.00 O ATOM 0 H GLY A 45 6.429 -3.709 4.113 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.994 -2.353 4.724 1.00 0.00 H new ATOM 0 HA3 GLY A 45 8.203 -2.396 3.160 1.00 0.00 H new ATOM 613 N GLU A 46 7.863 0.070 4.248 1.00 0.00 N ATOM 614 CA GLU A 46 7.263 1.385 4.464 1.00 0.00 C ATOM 615 C GLU A 46 7.749 2.397 3.411 1.00 0.00 C ATOM 616 O GLU A 46 8.827 2.256 2.820 1.00 0.00 O ATOM 617 CB GLU A 46 7.605 1.836 5.898 1.00 0.00 C ATOM 618 CG GLU A 46 6.867 3.095 6.365 1.00 0.00 C ATOM 619 CD GLU A 46 5.342 2.938 6.231 1.00 0.00 C ATOM 620 OE1 GLU A 46 4.831 3.209 5.110 1.00 0.00 O ATOM 621 OE2 GLU A 46 4.702 2.511 7.214 1.00 0.00 O ATOM 0 H GLU A 46 8.787 0.113 3.817 1.00 0.00 H new ATOM 0 HA GLU A 46 6.180 1.328 4.352 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.376 1.021 6.585 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.678 2.015 5.962 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.122 3.303 7.404 1.00 0.00 H new ATOM 0 HG3 GLU A 46 7.199 3.951 5.778 1.00 0.00 H new ATOM 628 N CYS A 47 6.975 3.456 3.184 1.00 0.00 N ATOM 629 CA CYS A 47 7.381 4.545 2.305 1.00 0.00 C ATOM 630 C CYS A 47 8.622 5.258 2.858 1.00 0.00 C ATOM 631 O CYS A 47 8.642 5.691 4.010 1.00 0.00 O ATOM 632 CB CYS A 47 6.232 5.536 2.161 1.00 0.00 C ATOM 633 SG CYS A 47 6.209 6.428 0.596 1.00 0.00 S ATOM 0 H CYS A 47 6.053 3.581 3.603 1.00 0.00 H new ATOM 0 HA CYS A 47 7.632 4.132 1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.290 5.000 2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 47 6.287 6.258 2.976 1.00 0.00 H new ATOM 638 N ASN A 48 9.661 5.386 2.042 1.00 0.00 N ATOM 639 CA ASN A 48 10.893 6.077 2.390 1.00 0.00 C ATOM 640 C ASN A 48 11.225 7.181 1.368 1.00 0.00 C ATOM 641 O ASN A 48 10.812 7.130 0.203 1.00 0.00 O ATOM 642 CB ASN A 48 12.024 5.051 2.578 1.00 0.00 C ATOM 643 CG ASN A 48 11.987 4.459 3.975 1.00 0.00 C ATOM 644 OD1 ASN A 48 12.773 4.818 4.843 1.00 0.00 O ATOM 645 ND2 ASN A 48 11.062 3.567 4.247 1.00 0.00 N ATOM 0 H ASN A 48 9.669 5.002 1.097 1.00 0.00 H new ATOM 0 HA ASN A 48 10.767 6.595 3.341 1.00 0.00 H new ATOM 0 HB2 ASN A 48 11.927 4.256 1.839 1.00 0.00 H new ATOM 0 HB3 ASN A 48 12.988 5.530 2.406 1.00 0.00 H new ATOM 0 HD21 ASN A 48 10.996 3.170 5.184 1.00 0.00 H new ATOM 0 HD22 ASN A 48 10.410 3.271 3.521 1.00 0.00 H new ATOM 652 N PRO A 49 11.950 8.223 1.805 1.00 0.00 N ATOM 653 CA PRO A 49 12.399 9.288 0.917 1.00 0.00 C ATOM 654 C PRO A 49 13.555 8.824 0.021 1.00 0.00 C ATOM 655 O PRO A 49 14.298 7.913 0.374 1.00 0.00 O ATOM 656 CB PRO A 49 12.826 10.407 1.862 1.00 0.00 C ATOM 657 CG PRO A 49 13.298 9.679 3.115 1.00 0.00 C ATOM 658 CD PRO A 49 12.365 8.476 3.181 1.00 0.00 C ATOM 0 HA PRO A 49 11.621 9.610 0.225 1.00 0.00 H new ATOM 0 HB2 PRO A 49 13.623 11.012 1.429 1.00 0.00 H new ATOM 0 HB3 PRO A 49 11.998 11.081 2.081 1.00 0.00 H new ATOM 0 HG2 PRO A 49 14.342 9.377 3.037 1.00 0.00 H new ATOM 0 HG3 PRO A 49 13.213 10.306 4.003 1.00 0.00 H new ATOM 0 HD2 PRO A 49 12.873 7.609 3.602 1.00 0.00 H new ATOM 0 HD3 PRO A 49 11.505 8.682 3.818 1.00 0.00 H new ATOM 666 N LEU A 50 13.747 9.485 -1.125 1.00 0.00 N ATOM 667 CA LEU A 50 14.825 9.179 -2.078 1.00 0.00 C ATOM 668 C LEU A 50 16.239 9.377 -1.503 1.00 0.00 C ATOM 669 O LEU A 50 17.189 8.778 -1.998 1.00 0.00 O ATOM 670 CB LEU A 50 14.686 10.058 -3.333 1.00 0.00 C ATOM 671 CG LEU A 50 13.317 10.069 -4.027 1.00 0.00 C ATOM 672 CD1 LEU A 50 13.368 11.048 -5.202 1.00 0.00 C ATOM 673 CD2 LEU A 50 12.900 8.705 -4.561 1.00 0.00 C ATOM 0 H LEU A 50 13.152 10.258 -1.423 1.00 0.00 H new ATOM 0 HA LEU A 50 14.714 8.121 -2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 50 14.935 11.083 -3.058 1.00 0.00 H new ATOM 0 HB3 LEU A 50 15.431 9.733 -4.059 1.00 0.00 H new ATOM 0 HG LEU A 50 12.584 10.365 -3.277 1.00 0.00 H new ATOM 0 HD11 LEU A 50 12.400 11.065 -5.704 1.00 0.00 H new ATOM 0 HD12 LEU A 50 13.603 12.047 -4.834 1.00 0.00 H new ATOM 0 HD13 LEU A 50 14.137 10.731 -5.907 1.00 0.00 H new ATOM 0 HD21 LEU A 50 11.924 8.784 -5.039 1.00 0.00 H new ATOM 0 HD22 LEU A 50 13.634 8.360 -5.289 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.844 7.993 -3.737 1.00 0.00 H new ATOM 685 N ASP A 51 16.384 10.227 -0.483 1.00 0.00 N ATOM 686 CA ASP A 51 17.624 10.415 0.286 1.00 0.00 C ATOM 687 C ASP A 51 17.964 9.232 1.215 1.00 0.00 C ATOM 688 O ASP A 51 19.125 9.048 1.601 1.00 0.00 O ATOM 689 CB ASP A 51 17.538 11.727 1.086 1.00 0.00 C ATOM 690 CG ASP A 51 16.211 11.885 1.820 1.00 0.00 C ATOM 691 OD1 ASP A 51 16.048 11.258 2.891 1.00 0.00 O ATOM 692 OD2 ASP A 51 15.341 12.581 1.253 1.00 0.00 O ATOM 0 H ASP A 51 15.622 10.822 -0.158 1.00 0.00 H new ATOM 0 HA ASP A 51 18.440 10.466 -0.435 1.00 0.00 H new ATOM 0 HB2 ASP A 51 18.354 11.761 1.808 1.00 0.00 H new ATOM 0 HB3 ASP A 51 17.676 12.570 0.409 1.00 0.00 H new ATOM 697 N ARG A 52 16.983 8.382 1.549 1.00 0.00 N ATOM 698 CA ARG A 52 17.214 7.146 2.300 1.00 0.00 C ATOM 699 C ARG A 52 17.754 6.050 1.377 1.00 0.00 C ATOM 700 O ARG A 52 17.141 5.692 0.380 1.00 0.00 O ATOM 701 CB ARG A 52 15.916 6.703 2.995 1.00 0.00 C ATOM 702 CG ARG A 52 16.126 5.465 3.877 1.00 0.00 C ATOM 703 CD ARG A 52 16.806 5.791 5.203 1.00 0.00 C ATOM 704 NE ARG A 52 15.821 6.205 6.216 1.00 0.00 N ATOM 705 CZ ARG A 52 16.099 6.878 7.316 1.00 0.00 C ATOM 706 NH1 ARG A 52 17.312 7.267 7.594 1.00 0.00 N ATOM 707 NH2 ARG A 52 15.163 7.164 8.173 1.00 0.00 N ATOM 0 H ARG A 52 16.005 8.535 1.304 1.00 0.00 H new ATOM 0 HA ARG A 52 17.965 7.331 3.068 1.00 0.00 H new ATOM 0 HB2 ARG A 52 15.535 7.522 3.605 1.00 0.00 H new ATOM 0 HB3 ARG A 52 15.158 6.487 2.242 1.00 0.00 H new ATOM 0 HG2 ARG A 52 15.161 4.997 4.074 1.00 0.00 H new ATOM 0 HG3 ARG A 52 16.729 4.736 3.335 1.00 0.00 H new ATOM 0 HD2 ARG A 52 17.353 4.918 5.559 1.00 0.00 H new ATOM 0 HD3 ARG A 52 17.536 6.587 5.055 1.00 0.00 H new ATOM 0 HE ARG A 52 14.846 5.951 6.054 1.00 0.00 H new ATOM 0 HH11 ARG A 52 18.076 7.052 6.953 1.00 0.00 H new ATOM 0 HH12 ARG A 52 17.497 7.786 8.452 1.00 0.00 H new ATOM 0 HH21 ARG A 52 14.203 6.867 7.998 1.00 0.00 H new ATOM 0 HH22 ARG A 52 15.389 7.685 9.020 1.00 0.00 H new ATOM 721 N GLN A 53 18.874 5.452 1.776 1.00 0.00 N ATOM 722 CA GLN A 53 19.447 4.280 1.117 1.00 0.00 C ATOM 723 C GLN A 53 18.930 2.980 1.736 1.00 0.00 C ATOM 724 O GLN A 53 19.152 2.713 2.918 1.00 0.00 O ATOM 725 CB GLN A 53 20.973 4.335 1.211 1.00 0.00 C ATOM 726 CG GLN A 53 21.544 5.471 0.357 1.00 0.00 C ATOM 727 CD GLN A 53 23.061 5.430 0.377 1.00 0.00 C ATOM 728 OE1 GLN A 53 23.694 4.759 -0.416 1.00 0.00 O ATOM 729 NE2 GLN A 53 23.714 6.101 1.302 1.00 0.00 N ATOM 0 H GLN A 53 19.417 5.772 2.578 1.00 0.00 H new ATOM 0 HA GLN A 53 19.142 4.294 0.071 1.00 0.00 H new ATOM 0 HB2 GLN A 53 21.270 4.474 2.250 1.00 0.00 H new ATOM 0 HB3 GLN A 53 21.394 3.384 0.883 1.00 0.00 H new ATOM 0 HG2 GLN A 53 21.184 5.382 -0.668 1.00 0.00 H new ATOM 0 HG3 GLN A 53 21.194 6.431 0.735 1.00 0.00 H new ATOM 0 HE21 GLN A 53 23.202 6.670 1.977 1.00 0.00 H new ATOM 0 HE22 GLN A 53 24.732 6.052 1.344 1.00 0.00 H new ATOM 738 N CYS A 54 18.232 2.174 0.938 1.00 0.00 N ATOM 739 CA CYS A 54 17.713 0.865 1.328 1.00 0.00 C ATOM 740 C CYS A 54 17.298 0.048 0.095 1.00 0.00 C ATOM 741 O CYS A 54 17.366 0.518 -1.040 1.00 0.00 O ATOM 742 CB CYS A 54 16.574 1.047 2.352 1.00 0.00 C ATOM 743 SG CYS A 54 15.605 2.576 2.210 1.00 0.00 S ATOM 0 H CYS A 54 18.006 2.421 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 54 18.498 0.286 1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 54 15.893 0.200 2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 54 17.003 1.005 3.353 1.00 0.00 H new ATOM 748 N LYS A 55 16.913 -1.216 0.305 1.00 0.00 N ATOM 749 CA LYS A 55 16.352 -2.063 -0.750 1.00 0.00 C ATOM 750 C LYS A 55 14.933 -1.597 -1.068 1.00 0.00 C ATOM 751 O LYS A 55 14.082 -1.595 -0.179 1.00 0.00 O ATOM 752 CB LYS A 55 16.354 -3.535 -0.310 1.00 0.00 C ATOM 753 CG LYS A 55 16.343 -4.503 -1.504 1.00 0.00 C ATOM 754 CD LYS A 55 17.757 -4.737 -2.058 1.00 0.00 C ATOM 755 CE LYS A 55 17.778 -5.951 -2.994 1.00 0.00 C ATOM 756 NZ LYS A 55 19.003 -5.975 -3.831 1.00 0.00 N ATOM 0 H LYS A 55 16.982 -1.679 1.211 1.00 0.00 H new ATOM 0 HA LYS A 55 16.965 -1.979 -1.648 1.00 0.00 H new ATOM 0 HB2 LYS A 55 17.235 -3.727 0.302 1.00 0.00 H new ATOM 0 HB3 LYS A 55 15.483 -3.725 0.317 1.00 0.00 H new ATOM 0 HG2 LYS A 55 15.910 -5.455 -1.197 1.00 0.00 H new ATOM 0 HG3 LYS A 55 15.705 -4.102 -2.292 1.00 0.00 H new ATOM 0 HD2 LYS A 55 18.093 -3.851 -2.596 1.00 0.00 H new ATOM 0 HD3 LYS A 55 18.454 -4.894 -1.235 1.00 0.00 H new ATOM 0 HE2 LYS A 55 17.721 -6.866 -2.405 1.00 0.00 H new ATOM 0 HE3 LYS A 55 16.898 -5.931 -3.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 18.983 -6.809 -4.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 19.044 -5.113 -4.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 19.842 -6.020 -3.218 1.00 0.00 H new ATOM 770 N GLU A 56 14.693 -1.296 -2.335 1.00 0.00 N ATOM 771 CA GLU A 56 13.383 -0.935 -2.873 1.00 0.00 C ATOM 772 C GLU A 56 13.007 -1.874 -4.030 1.00 0.00 C ATOM 773 O GLU A 56 13.857 -2.294 -4.823 1.00 0.00 O ATOM 774 CB GLU A 56 13.368 0.560 -3.267 1.00 0.00 C ATOM 775 CG GLU A 56 14.155 0.834 -4.562 1.00 0.00 C ATOM 776 CD GLU A 56 14.811 2.214 -4.641 1.00 0.00 C ATOM 777 OE1 GLU A 56 15.454 2.655 -3.669 1.00 0.00 O ATOM 778 OE2 GLU A 56 14.736 2.837 -5.726 1.00 0.00 O ATOM 0 H GLU A 56 15.427 -1.295 -3.043 1.00 0.00 H new ATOM 0 HA GLU A 56 12.616 -1.065 -2.109 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.337 0.889 -3.395 1.00 0.00 H new ATOM 0 HB3 GLU A 56 13.792 1.151 -2.455 1.00 0.00 H new ATOM 0 HG2 GLU A 56 14.929 0.074 -4.666 1.00 0.00 H new ATOM 0 HG3 GLU A 56 13.480 0.720 -5.410 1.00 0.00 H new ATOM 785 N LEU A 57 11.729 -2.238 -4.119 1.00 0.00 N ATOM 786 CA LEU A 57 11.191 -3.034 -5.226 1.00 0.00 C ATOM 787 C LEU A 57 10.642 -2.120 -6.320 1.00 0.00 C ATOM 788 O LEU A 57 10.163 -1.023 -6.065 1.00 0.00 O ATOM 789 CB LEU A 57 10.090 -3.967 -4.698 1.00 0.00 C ATOM 790 CG LEU A 57 10.518 -5.352 -4.198 1.00 0.00 C ATOM 791 CD1 LEU A 57 11.004 -6.226 -5.354 1.00 0.00 C ATOM 792 CD2 LEU A 57 11.551 -5.271 -3.075 1.00 0.00 C ATOM 0 H LEU A 57 11.030 -1.988 -3.420 1.00 0.00 H new ATOM 0 HA LEU A 57 11.990 -3.636 -5.658 1.00 0.00 H new ATOM 0 HB2 LEU A 57 9.580 -3.457 -3.881 1.00 0.00 H new ATOM 0 HB3 LEU A 57 9.358 -4.107 -5.493 1.00 0.00 H new ATOM 0 HG LEU A 57 9.635 -5.827 -3.769 1.00 0.00 H new ATOM 0 HD11 LEU A 57 11.301 -7.202 -4.972 1.00 0.00 H new ATOM 0 HD12 LEU A 57 10.200 -6.350 -6.080 1.00 0.00 H new ATOM 0 HD13 LEU A 57 11.858 -5.750 -5.836 1.00 0.00 H new ATOM 0 HD21 LEU A 57 11.821 -6.278 -2.756 1.00 0.00 H new ATOM 0 HD22 LEU A 57 12.440 -4.753 -3.435 1.00 0.00 H new ATOM 0 HD23 LEU A 57 11.129 -4.724 -2.232 1.00 0.00 H new ATOM 804 N GLN A 58 10.650 -2.600 -7.557 1.00 0.00 N ATOM 805 CA GLN A 58 10.191 -1.838 -8.721 1.00 0.00 C ATOM 806 C GLN A 58 8.660 -1.724 -8.724 1.00 0.00 C ATOM 807 O GLN A 58 8.123 -0.661 -9.009 1.00 0.00 O ATOM 808 CB GLN A 58 10.723 -2.490 -10.011 1.00 0.00 C ATOM 809 CG GLN A 58 12.256 -2.393 -10.159 1.00 0.00 C ATOM 810 CD GLN A 58 13.007 -3.093 -9.027 1.00 0.00 C ATOM 811 OE1 GLN A 58 12.866 -4.283 -8.802 1.00 0.00 O ATOM 812 NE2 GLN A 58 13.710 -2.381 -8.172 1.00 0.00 N ATOM 0 H GLN A 58 10.978 -3.538 -7.787 1.00 0.00 H new ATOM 0 HA GLN A 58 10.586 -0.823 -8.669 1.00 0.00 H new ATOM 0 HB2 GLN A 58 10.430 -3.540 -10.027 1.00 0.00 H new ATOM 0 HB3 GLN A 58 10.251 -2.014 -10.871 1.00 0.00 H new ATOM 0 HG2 GLN A 58 12.553 -2.832 -11.111 1.00 0.00 H new ATOM 0 HG3 GLN A 58 12.548 -1.343 -10.187 1.00 0.00 H new ATOM 0 HE21 GLN A 58 13.847 -1.383 -8.331 1.00 0.00 H new ATOM 0 HE22 GLN A 58 14.118 -2.827 -7.351 1.00 0.00 H new ATOM 821 N ALA A 59 7.967 -2.796 -8.330 1.00 0.00 N ATOM 822 CA ALA A 59 6.505 -2.816 -8.226 1.00 0.00 C ATOM 823 C ALA A 59 5.989 -2.079 -6.974 1.00 0.00 C ATOM 824 O ALA A 59 4.937 -1.454 -6.999 1.00 0.00 O ATOM 825 CB ALA A 59 6.052 -4.282 -8.251 1.00 0.00 C ATOM 0 H ALA A 59 8.407 -3.680 -8.073 1.00 0.00 H new ATOM 0 HA ALA A 59 6.077 -2.276 -9.070 1.00 0.00 H new ATOM 0 HB1 ALA A 59 4.966 -4.328 -8.175 1.00 0.00 H new ATOM 0 HB2 ALA A 59 6.371 -4.745 -9.185 1.00 0.00 H new ATOM 0 HB3 ALA A 59 6.498 -4.815 -7.411 1.00 0.00 H new ATOM 831 N GLU A 60 6.760 -2.134 -5.883 1.00 0.00 N ATOM 832 CA GLU A 60 6.415 -1.506 -4.607 1.00 0.00 C ATOM 833 C GLU A 60 6.786 -0.013 -4.606 1.00 0.00 C ATOM 834 O GLU A 60 6.009 0.820 -4.162 1.00 0.00 O ATOM 835 CB GLU A 60 7.116 -2.245 -3.445 1.00 0.00 C ATOM 836 CG GLU A 60 7.025 -3.790 -3.417 1.00 0.00 C ATOM 837 CD GLU A 60 5.633 -4.411 -3.321 1.00 0.00 C ATOM 838 OE1 GLU A 60 4.646 -3.652 -3.245 1.00 0.00 O ATOM 839 OE2 GLU A 60 5.556 -5.665 -3.266 1.00 0.00 O ATOM 0 H GLU A 60 7.654 -2.624 -5.863 1.00 0.00 H new ATOM 0 HA GLU A 60 5.336 -1.579 -4.469 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.171 -1.971 -3.461 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.703 -1.868 -2.510 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.503 -4.172 -4.319 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.612 -4.147 -2.571 1.00 0.00 H new ATOM 846 N SER A 61 7.964 0.375 -5.117 1.00 0.00 N ATOM 847 CA SER A 61 8.367 1.791 -5.184 1.00 0.00 C ATOM 848 C SER A 61 7.375 2.634 -5.986 1.00 0.00 C ATOM 849 O SER A 61 7.136 3.785 -5.629 1.00 0.00 O ATOM 850 CB SER A 61 9.788 1.985 -5.737 1.00 0.00 C ATOM 851 OG SER A 61 9.894 1.605 -7.094 1.00 0.00 O ATOM 0 H SER A 61 8.657 -0.273 -5.491 1.00 0.00 H new ATOM 0 HA SER A 61 8.364 2.140 -4.151 1.00 0.00 H new ATOM 0 HB2 SER A 61 10.076 3.031 -5.632 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.489 1.400 -5.143 1.00 0.00 H new ATOM 0 HG SER A 61 10.014 0.634 -7.153 1.00 0.00 H new ATOM 857 N ALA A 62 6.735 2.041 -6.998 1.00 0.00 N ATOM 858 CA ALA A 62 5.672 2.653 -7.789 1.00 0.00 C ATOM 859 C ALA A 62 4.513 3.201 -6.934 1.00 0.00 C ATOM 860 O ALA A 62 4.000 4.275 -7.236 1.00 0.00 O ATOM 861 CB ALA A 62 5.181 1.629 -8.826 1.00 0.00 C ATOM 0 H ALA A 62 6.952 1.090 -7.296 1.00 0.00 H new ATOM 0 HA ALA A 62 6.083 3.527 -8.295 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.386 2.071 -9.426 1.00 0.00 H new ATOM 0 HB2 ALA A 62 6.009 1.343 -9.475 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.800 0.746 -8.313 1.00 0.00 H new ATOM 867 N SER A 63 4.132 2.501 -5.859 1.00 0.00 N ATOM 868 CA SER A 63 3.002 2.832 -4.973 1.00 0.00 C ATOM 869 C SER A 63 3.095 4.207 -4.337 1.00 0.00 C ATOM 870 O SER A 63 2.122 4.949 -4.300 1.00 0.00 O ATOM 871 CB SER A 63 2.957 1.868 -3.797 1.00 0.00 C ATOM 872 OG SER A 63 3.191 0.563 -4.229 1.00 0.00 O ATOM 0 H SER A 63 4.620 1.654 -5.568 1.00 0.00 H new ATOM 0 HA SER A 63 2.127 2.780 -5.621 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.705 2.152 -3.057 1.00 0.00 H new ATOM 0 HB3 SER A 63 1.985 1.927 -3.307 1.00 0.00 H new ATOM 0 HG SER A 63 4.151 0.370 -4.182 1.00 0.00 H new ATOM 878 N CYS A 64 4.258 4.506 -3.758 1.00 0.00 N ATOM 879 CA CYS A 64 4.582 5.842 -3.315 1.00 0.00 C ATOM 880 C CYS A 64 4.931 6.705 -4.539 1.00 0.00 C ATOM 881 O CYS A 64 4.265 7.707 -4.806 1.00 0.00 O ATOM 882 CB CYS A 64 5.711 5.728 -2.284 1.00 0.00 C ATOM 883 SG CYS A 64 5.168 5.194 -0.645 1.00 0.00 S ATOM 0 H CYS A 64 4.995 3.822 -3.588 1.00 0.00 H new ATOM 0 HA CYS A 64 3.744 6.339 -2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 64 6.456 5.024 -2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 64 6.204 6.696 -2.193 1.00 0.00 H new ATOM 888 N GLY A 65 5.957 6.294 -5.296 1.00 0.00 N ATOM 889 CA GLY A 65 6.515 7.001 -6.445 1.00 0.00 C ATOM 890 C GLY A 65 6.561 8.511 -6.221 1.00 0.00 C ATOM 891 O GLY A 65 6.828 8.964 -5.120 1.00 0.00 O ATOM 0 H GLY A 65 6.441 5.415 -5.110 1.00 0.00 H new ATOM 0 HA2 GLY A 65 7.522 6.633 -6.643 1.00 0.00 H new ATOM 0 HA3 GLY A 65 5.917 6.784 -7.330 1.00 0.00 H new ATOM 895 N LYS A 66 6.323 9.332 -7.246 1.00 0.00 N ATOM 896 CA LYS A 66 6.165 10.797 -7.095 1.00 0.00 C ATOM 897 C LYS A 66 7.243 11.511 -6.252 1.00 0.00 C ATOM 898 O LYS A 66 6.949 12.486 -5.566 1.00 0.00 O ATOM 899 CB LYS A 66 4.758 11.097 -6.535 1.00 0.00 C ATOM 900 CG LYS A 66 3.594 10.598 -7.401 1.00 0.00 C ATOM 901 CD LYS A 66 2.225 11.025 -6.842 1.00 0.00 C ATOM 902 CE LYS A 66 1.810 12.463 -7.200 1.00 0.00 C ATOM 903 NZ LYS A 66 2.491 13.492 -6.372 1.00 0.00 N ATOM 0 H LYS A 66 6.233 9.008 -8.209 1.00 0.00 H new ATOM 0 HA LYS A 66 6.297 11.209 -8.096 1.00 0.00 H new ATOM 0 HB2 LYS A 66 4.674 10.647 -5.546 1.00 0.00 H new ATOM 0 HB3 LYS A 66 4.658 12.175 -6.404 1.00 0.00 H new ATOM 0 HG2 LYS A 66 3.707 10.984 -8.414 1.00 0.00 H new ATOM 0 HG3 LYS A 66 3.634 9.511 -7.468 1.00 0.00 H new ATOM 0 HD2 LYS A 66 1.465 10.338 -7.213 1.00 0.00 H new ATOM 0 HD3 LYS A 66 2.243 10.925 -5.757 1.00 0.00 H new ATOM 0 HE2 LYS A 66 2.031 12.647 -8.251 1.00 0.00 H new ATOM 0 HE3 LYS A 66 0.731 12.564 -7.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 1.845 14.291 -6.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 2.763 13.078 -5.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 3.342 13.828 -6.867 1.00 0.00 H new ATOM 917 N GLY A 67 8.488 11.047 -6.341 1.00 0.00 N ATOM 918 CA GLY A 67 9.585 11.515 -5.488 1.00 0.00 C ATOM 919 C GLY A 67 9.761 10.746 -4.168 1.00 0.00 C ATOM 920 O GLY A 67 10.356 11.264 -3.232 1.00 0.00 O ATOM 0 H GLY A 67 8.769 10.331 -7.011 1.00 0.00 H new ATOM 0 HA2 GLY A 67 10.515 11.453 -6.053 1.00 0.00 H new ATOM 0 HA3 GLY A 67 9.421 12.568 -5.258 1.00 0.00 H new ATOM 924 N GLN A 68 9.249 9.521 -4.093 1.00 0.00 N ATOM 925 CA GLN A 68 9.353 8.580 -2.972 1.00 0.00 C ATOM 926 C GLN A 68 9.655 7.152 -3.464 1.00 0.00 C ATOM 927 O GLN A 68 9.353 6.797 -4.607 1.00 0.00 O ATOM 928 CB GLN A 68 8.043 8.588 -2.166 1.00 0.00 C ATOM 929 CG GLN A 68 7.697 9.966 -1.580 1.00 0.00 C ATOM 930 CD GLN A 68 6.818 9.868 -0.340 1.00 0.00 C ATOM 931 OE1 GLN A 68 5.669 9.466 -0.390 1.00 0.00 O ATOM 932 NE2 GLN A 68 7.316 10.249 0.819 1.00 0.00 N ATOM 0 H GLN A 68 8.712 9.128 -4.866 1.00 0.00 H new ATOM 0 HA GLN A 68 10.179 8.899 -2.336 1.00 0.00 H new ATOM 0 HB2 GLN A 68 7.227 8.259 -2.809 1.00 0.00 H new ATOM 0 HB3 GLN A 68 8.120 7.865 -1.354 1.00 0.00 H new ATOM 0 HG2 GLN A 68 8.618 10.492 -1.328 1.00 0.00 H new ATOM 0 HG3 GLN A 68 7.187 10.562 -2.337 1.00 0.00 H new ATOM 0 HE21 GLN A 68 8.277 10.588 0.875 1.00 0.00 H new ATOM 0 HE22 GLN A 68 6.741 10.205 1.660 1.00 0.00 H new ATOM 941 N LYS A 69 10.231 6.322 -2.584 1.00 0.00 N ATOM 942 CA LYS A 69 10.627 4.928 -2.830 1.00 0.00 C ATOM 943 C LYS A 69 10.178 4.051 -1.663 1.00 0.00 C ATOM 944 O LYS A 69 10.201 4.455 -0.511 1.00 0.00 O ATOM 945 CB LYS A 69 12.153 4.866 -3.021 1.00 0.00 C ATOM 946 CG LYS A 69 12.560 5.281 -4.441 1.00 0.00 C ATOM 947 CD LYS A 69 14.055 5.608 -4.505 1.00 0.00 C ATOM 948 CE LYS A 69 14.516 5.692 -5.962 1.00 0.00 C ATOM 949 NZ LYS A 69 15.953 5.357 -6.043 1.00 0.00 N ATOM 0 H LYS A 69 10.445 6.620 -1.632 1.00 0.00 H new ATOM 0 HA LYS A 69 10.147 4.554 -3.735 1.00 0.00 H new ATOM 0 HB2 LYS A 69 12.638 5.520 -2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 69 12.505 3.854 -2.822 1.00 0.00 H new ATOM 0 HG2 LYS A 69 12.329 4.477 -5.140 1.00 0.00 H new ATOM 0 HG3 LYS A 69 11.980 6.150 -4.751 1.00 0.00 H new ATOM 0 HD2 LYS A 69 14.250 6.554 -3.999 1.00 0.00 H new ATOM 0 HD3 LYS A 69 14.625 4.842 -3.979 1.00 0.00 H new ATOM 0 HE2 LYS A 69 13.936 5.005 -6.578 1.00 0.00 H new ATOM 0 HE3 LYS A 69 14.343 6.695 -6.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 16.335 5.684 -6.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 16.463 5.824 -5.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 16.074 4.327 -5.967 1.00 0.00 H new ATOM 963 N CYS A 70 9.734 2.838 -1.947 1.00 0.00 N ATOM 964 CA CYS A 70 9.300 1.887 -0.925 1.00 0.00 C ATOM 965 C CYS A 70 10.493 1.093 -0.412 1.00 0.00 C ATOM 966 O CYS A 70 11.065 0.327 -1.182 1.00 0.00 O ATOM 967 CB CYS A 70 8.242 0.964 -1.526 1.00 0.00 C ATOM 968 SG CYS A 70 6.559 1.574 -1.249 1.00 0.00 S ATOM 0 H CYS A 70 9.662 2.478 -2.899 1.00 0.00 H new ATOM 0 HA CYS A 70 8.866 2.419 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.418 0.863 -2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.342 -0.031 -1.091 1.00 0.00 H new ATOM 0 HG CYS A 70 5.865 1.445 -2.341 1.00 0.00 H new ATOM 973 N CYS A 71 10.846 1.243 0.863 1.00 0.00 N ATOM 974 CA CYS A 71 11.933 0.478 1.463 1.00 0.00 C ATOM 975 C CYS A 71 11.427 -0.541 2.478 1.00 0.00 C ATOM 976 O CYS A 71 10.415 -0.336 3.141 1.00 0.00 O ATOM 977 CB CYS A 71 12.948 1.414 2.102 1.00 0.00 C ATOM 978 SG CYS A 71 14.116 2.128 0.930 1.00 0.00 S ATOM 0 H CYS A 71 10.390 1.893 1.503 1.00 0.00 H new ATOM 0 HA CYS A 71 12.419 -0.081 0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 71 12.417 2.220 2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 71 13.502 0.868 2.866 1.00 0.00 H new ATOM 983 N VAL A 72 12.180 -1.625 2.645 1.00 0.00 N ATOM 984 CA VAL A 72 11.875 -2.684 3.613 1.00 0.00 C ATOM 985 C VAL A 72 13.048 -2.893 4.561 1.00 0.00 C ATOM 986 O VAL A 72 14.211 -2.811 4.158 1.00 0.00 O ATOM 987 CB VAL A 72 11.447 -3.971 2.878 1.00 0.00 C ATOM 988 CG1 VAL A 72 12.600 -4.615 2.097 1.00 0.00 C ATOM 989 CG2 VAL A 72 10.802 -5.026 3.789 1.00 0.00 C ATOM 0 H VAL A 72 13.030 -1.798 2.108 1.00 0.00 H new ATOM 0 HA VAL A 72 11.030 -2.383 4.232 1.00 0.00 H new ATOM 0 HB VAL A 72 10.685 -3.630 2.177 1.00 0.00 H new ATOM 0 HG11 VAL A 72 12.243 -5.517 1.599 1.00 0.00 H new ATOM 0 HG12 VAL A 72 12.972 -3.912 1.352 1.00 0.00 H new ATOM 0 HG13 VAL A 72 13.405 -4.874 2.785 1.00 0.00 H new ATOM 0 HG21 VAL A 72 10.529 -5.900 3.197 1.00 0.00 H new ATOM 0 HG22 VAL A 72 11.510 -5.319 4.564 1.00 0.00 H new ATOM 0 HG23 VAL A 72 9.908 -4.609 4.253 1.00 0.00 H new ATOM 999 N TRP A 73 12.733 -3.188 5.818 1.00 0.00 N ATOM 1000 CA TRP A 73 13.703 -3.527 6.855 1.00 0.00 C ATOM 1001 C TRP A 73 13.704 -5.043 7.134 1.00 0.00 C ATOM 1002 O TRP A 73 12.971 -5.818 6.512 1.00 0.00 O ATOM 1003 CB TRP A 73 13.420 -2.663 8.099 1.00 0.00 C ATOM 1004 CG TRP A 73 13.137 -1.214 7.807 1.00 0.00 C ATOM 1005 CD1 TRP A 73 11.919 -0.629 7.893 1.00 0.00 C ATOM 1006 CD2 TRP A 73 14.044 -0.177 7.313 1.00 0.00 C ATOM 1007 NE1 TRP A 73 12.008 0.691 7.492 1.00 0.00 N ATOM 1008 CE2 TRP A 73 13.297 1.027 7.142 1.00 0.00 C ATOM 1009 CE3 TRP A 73 15.416 -0.132 6.978 1.00 0.00 C ATOM 1010 CZ2 TRP A 73 13.882 2.218 6.686 1.00 0.00 C ATOM 1011 CZ3 TRP A 73 16.010 1.053 6.500 1.00 0.00 C ATOM 1012 CH2 TRP A 73 15.247 2.224 6.357 1.00 0.00 C ATOM 0 H TRP A 73 11.770 -3.198 6.153 1.00 0.00 H new ATOM 0 HA TRP A 73 14.716 -3.299 6.523 1.00 0.00 H new ATOM 0 HB2 TRP A 73 12.568 -3.085 8.632 1.00 0.00 H new ATOM 0 HB3 TRP A 73 14.277 -2.724 8.770 1.00 0.00 H new ATOM 0 HD1 TRP A 73 11.015 -1.119 8.224 1.00 0.00 H new ATOM 0 HE1 TRP A 73 11.218 1.335 7.459 1.00 0.00 H new ATOM 0 HE3 TRP A 73 16.019 -1.021 7.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 13.291 3.117 6.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 17.059 1.061 6.242 1.00 0.00 H new ATOM 0 HH2 TRP A 73 15.711 3.129 5.994 1.00 0.00 H new