USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=12 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 Set 1.1: A 6 LYS NZ :NH3+ -143:sc= 1.04 (180deg=0) USER MOD Set 1.2: A 24 TYR OH : rot 180:sc= 0.903 USER MOD Single : A 5 SER OG : rot 180:sc= 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= -0.0106 K(o=-0.011,f=-0.74) USER MOD Single : A 23 SER OG : rot -46:sc= 0.0311 USER MOD Single : A 28 SER OG : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 155:sc= 0.929 (180deg=-0.304) USER MOD Single : A 48 ASN : amide:sc= -0.203 K(o=-0.2,f=-2.7!) 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= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot -75:sc= 0.199 USER MOD Single : A 63 SER OG : rot -49:sc= 0.376 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= 0.12 X(o=0.12,f=-0.14) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N GLU A 2 -13.150 -3.924 10.450 1.00 0.00 N ATOM 18 CA GLU A 2 -12.858 -5.274 9.945 1.00 0.00 C ATOM 19 C GLU A 2 -11.727 -5.237 8.902 1.00 0.00 C ATOM 20 O GLU A 2 -10.906 -6.145 8.827 1.00 0.00 O ATOM 21 CB GLU A 2 -14.134 -5.916 9.379 1.00 0.00 C ATOM 22 CG GLU A 2 -15.471 -5.439 9.991 1.00 0.00 C ATOM 23 CD GLU A 2 -15.550 -5.598 11.514 1.00 0.00 C ATOM 24 OE1 GLU A 2 -15.773 -6.729 11.985 1.00 0.00 O ATOM 25 OE2 GLU A 2 -15.315 -4.574 12.208 1.00 0.00 O ATOM 0 HA GLU A 2 -12.511 -5.892 10.773 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.163 -5.729 8.305 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.062 -6.995 9.513 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.622 -4.390 9.737 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -16.288 -5.998 9.534 1.00 0.00 H new ATOM 32 N CYS A 3 -11.606 -4.125 8.166 1.00 0.00 N ATOM 33 CA CYS A 3 -10.534 -3.878 7.196 1.00 0.00 C ATOM 34 C CYS A 3 -9.148 -4.066 7.852 1.00 0.00 C ATOM 35 O CYS A 3 -8.372 -4.928 7.439 1.00 0.00 O ATOM 36 CB CYS A 3 -10.768 -2.503 6.524 1.00 0.00 C ATOM 37 SG CYS A 3 -12.404 -2.541 5.746 1.00 0.00 S ATOM 0 H CYS A 3 -12.269 -3.353 8.231 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.553 -4.615 6.393 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.714 -1.703 7.262 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.996 -2.304 5.781 1.00 0.00 H new ATOM 42 N VAL A 4 -8.896 -3.359 8.962 1.00 0.00 N ATOM 43 CA VAL A 4 -7.677 -3.474 9.779 1.00 0.00 C ATOM 44 C VAL A 4 -7.403 -4.898 10.267 1.00 0.00 C ATOM 45 O VAL A 4 -6.259 -5.335 10.246 1.00 0.00 O ATOM 46 CB VAL A 4 -7.722 -2.469 10.951 1.00 0.00 C ATOM 47 CG1 VAL A 4 -8.424 -2.979 12.221 1.00 0.00 C ATOM 48 CG2 VAL A 4 -6.316 -1.997 11.295 1.00 0.00 C ATOM 0 H VAL A 4 -9.553 -2.670 9.328 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.837 -3.224 9.131 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.333 -1.641 10.590 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.403 -2.202 12.985 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.458 -3.232 11.988 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.908 -3.865 12.591 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.362 -1.289 12.123 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.705 -2.853 11.583 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.873 -1.511 10.426 1.00 0.00 H new ATOM 58 N SER A 5 -8.454 -5.643 10.633 1.00 0.00 N ATOM 59 CA SER A 5 -8.360 -7.029 11.112 1.00 0.00 C ATOM 60 C SER A 5 -7.887 -7.991 10.025 1.00 0.00 C ATOM 61 O SER A 5 -7.322 -9.035 10.342 1.00 0.00 O ATOM 62 CB SER A 5 -9.713 -7.516 11.635 1.00 0.00 C ATOM 63 OG SER A 5 -10.104 -6.773 12.771 1.00 0.00 O ATOM 0 H SER A 5 -9.412 -5.293 10.604 1.00 0.00 H new ATOM 0 HA SER A 5 -7.623 -7.023 11.915 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.467 -7.420 10.854 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.651 -8.574 11.890 1.00 0.00 H new ATOM 0 HG SER A 5 -10.972 -7.097 13.091 1.00 0.00 H new ATOM 69 N LYS A 6 -8.077 -7.643 8.741 1.00 0.00 N ATOM 70 CA LYS A 6 -7.489 -8.373 7.619 1.00 0.00 C ATOM 71 C LYS A 6 -6.192 -7.762 7.084 1.00 0.00 C ATOM 72 O LYS A 6 -5.588 -8.359 6.200 1.00 0.00 O ATOM 73 CB LYS A 6 -8.547 -8.486 6.518 1.00 0.00 C ATOM 74 CG LYS A 6 -9.518 -9.654 6.736 1.00 0.00 C ATOM 75 CD LYS A 6 -8.864 -11.017 6.453 1.00 0.00 C ATOM 76 CE LYS A 6 -8.689 -11.236 4.944 1.00 0.00 C ATOM 77 NZ LYS A 6 -9.839 -11.977 4.375 1.00 0.00 N ATOM 0 H LYS A 6 -8.645 -6.845 8.458 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.195 -9.359 7.979 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.112 -7.555 6.468 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.050 -8.609 5.556 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.882 -9.634 7.763 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.386 -9.528 6.088 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.894 -11.069 6.947 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.479 -11.814 6.872 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.589 -10.273 4.443 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.768 -11.789 4.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.502 -12.630 3.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.310 -12.518 5.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.514 -11.304 3.958 1.00 0.00 H new ATOM 91 N GLY A 7 -5.763 -6.615 7.609 1.00 0.00 N ATOM 92 CA GLY A 7 -4.588 -5.895 7.131 1.00 0.00 C ATOM 93 C GLY A 7 -4.859 -5.141 5.828 1.00 0.00 C ATOM 94 O GLY A 7 -4.033 -5.179 4.926 1.00 0.00 O ATOM 0 H GLY A 7 -6.230 -6.155 8.390 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.261 -5.190 7.895 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.771 -6.600 6.977 1.00 0.00 H new ATOM 98 N PHE A 8 -6.007 -4.464 5.708 1.00 0.00 N ATOM 99 CA PHE A 8 -6.333 -3.595 4.571 1.00 0.00 C ATOM 100 C PHE A 8 -6.246 -2.106 4.917 1.00 0.00 C ATOM 101 O PHE A 8 -6.409 -1.710 6.071 1.00 0.00 O ATOM 102 CB PHE A 8 -7.742 -3.916 4.062 1.00 0.00 C ATOM 103 CG PHE A 8 -7.879 -5.314 3.512 1.00 0.00 C ATOM 104 CD1 PHE A 8 -7.031 -5.745 2.477 1.00 0.00 C ATOM 105 CD2 PHE A 8 -8.840 -6.193 4.036 1.00 0.00 C ATOM 106 CE1 PHE A 8 -7.130 -7.052 1.981 1.00 0.00 C ATOM 107 CE2 PHE A 8 -8.958 -7.489 3.512 1.00 0.00 C ATOM 108 CZ PHE A 8 -8.109 -7.922 2.483 1.00 0.00 C ATOM 0 H PHE A 8 -6.747 -4.505 6.409 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.591 -3.793 3.797 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.453 -3.784 4.877 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.011 -3.200 3.285 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -6.300 -5.066 2.062 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.486 -5.873 4.840 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.452 -7.390 1.211 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.709 -8.159 3.904 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.208 -8.919 2.080 1.00 0.00 H new ATOM 118 N GLY A 9 -6.100 -1.276 3.881 1.00 0.00 N ATOM 119 CA GLY A 9 -5.959 0.174 3.998 1.00 0.00 C ATOM 120 C GLY A 9 -7.206 0.906 3.509 1.00 0.00 C ATOM 121 O GLY A 9 -7.734 0.632 2.430 1.00 0.00 O ATOM 0 H GLY A 9 -6.076 -1.603 2.915 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.767 0.438 5.038 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.095 0.503 3.421 1.00 0.00 H new ATOM 125 N CYS A 10 -7.695 1.841 4.317 1.00 0.00 N ATOM 126 CA CYS A 10 -8.772 2.746 3.939 1.00 0.00 C ATOM 127 C CYS A 10 -8.331 3.737 2.878 1.00 0.00 C ATOM 128 O CYS A 10 -7.329 4.413 3.082 1.00 0.00 O ATOM 129 CB CYS A 10 -9.208 3.541 5.172 1.00 0.00 C ATOM 130 SG CYS A 10 -9.713 2.516 6.557 1.00 0.00 S ATOM 0 H CYS A 10 -7.349 1.993 5.265 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.587 2.143 3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.385 4.182 5.488 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.035 4.196 4.897 1.00 0.00 H new ATOM 135 N LEU A 11 -9.112 3.888 1.809 1.00 0.00 N ATOM 136 CA LEU A 11 -8.841 4.903 0.785 1.00 0.00 C ATOM 137 C LEU A 11 -10.143 5.564 0.316 1.00 0.00 C ATOM 138 O LEU A 11 -11.217 5.014 0.556 1.00 0.00 O ATOM 139 CB LEU A 11 -8.048 4.261 -0.376 1.00 0.00 C ATOM 140 CG LEU A 11 -6.553 4.011 -0.075 1.00 0.00 C ATOM 141 CD1 LEU A 11 -5.886 3.331 -1.272 1.00 0.00 C ATOM 142 CD2 LEU A 11 -5.809 5.311 0.255 1.00 0.00 C ATOM 0 H LEU A 11 -9.940 3.320 1.627 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.228 5.699 1.208 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.516 3.312 -0.637 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.126 4.906 -1.251 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.500 3.363 0.800 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.833 3.158 -1.052 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.377 2.378 -1.469 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.973 3.972 -2.149 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.762 5.089 0.460 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.876 5.994 -0.592 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.260 5.776 1.132 1.00 0.00 H new ATOM 154 N PRO A 12 -10.097 6.741 -0.335 1.00 0.00 N ATOM 155 CA PRO A 12 -11.277 7.344 -0.950 1.00 0.00 C ATOM 156 C PRO A 12 -11.763 6.527 -2.156 1.00 0.00 C ATOM 157 O PRO A 12 -10.955 6.115 -2.974 1.00 0.00 O ATOM 158 CB PRO A 12 -10.862 8.780 -1.289 1.00 0.00 C ATOM 159 CG PRO A 12 -9.349 8.703 -1.465 1.00 0.00 C ATOM 160 CD PRO A 12 -8.920 7.579 -0.525 1.00 0.00 C ATOM 0 HA PRO A 12 -12.141 7.353 -0.286 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.351 9.131 -2.198 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.135 9.472 -0.492 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.079 8.483 -2.498 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.869 9.646 -1.203 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.098 7.005 -0.953 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.568 7.979 0.426 1.00 0.00 H new ATOM 168 N GLN A 13 -13.082 6.344 -2.329 1.00 0.00 N ATOM 169 CA GLN A 13 -13.701 5.682 -3.510 1.00 0.00 C ATOM 170 C GLN A 13 -13.297 6.251 -4.889 1.00 0.00 C ATOM 171 O GLN A 13 -13.625 5.648 -5.914 1.00 0.00 O ATOM 172 CB GLN A 13 -15.222 5.833 -3.454 1.00 0.00 C ATOM 173 CG GLN A 13 -15.875 5.101 -2.290 1.00 0.00 C ATOM 174 CD GLN A 13 -17.379 5.289 -2.323 1.00 0.00 C ATOM 175 OE1 GLN A 13 -18.082 4.562 -3.000 1.00 0.00 O ATOM 176 NE2 GLN A 13 -17.914 6.269 -1.629 1.00 0.00 N ATOM 0 H GLN A 13 -13.770 6.655 -1.643 1.00 0.00 H new ATOM 0 HA GLN A 13 -13.343 4.655 -3.440 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -15.469 6.893 -3.388 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -15.648 5.464 -4.387 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -15.634 4.039 -2.339 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -15.476 5.475 -1.347 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -17.321 6.876 -1.063 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -18.922 6.422 -1.657 1.00 0.00 H new ATOM 185 N SER A 14 -12.695 7.448 -4.891 1.00 0.00 N ATOM 186 CA SER A 14 -12.043 8.099 -6.030 1.00 0.00 C ATOM 187 C SER A 14 -10.659 7.489 -6.337 1.00 0.00 C ATOM 188 O SER A 14 -10.403 7.128 -7.477 1.00 0.00 O ATOM 189 CB SER A 14 -11.937 9.607 -5.747 1.00 0.00 C ATOM 190 OG SER A 14 -12.016 10.344 -6.948 1.00 0.00 O ATOM 0 H SER A 14 -12.649 8.019 -4.047 1.00 0.00 H new ATOM 0 HA SER A 14 -12.651 7.935 -6.920 1.00 0.00 H new ATOM 0 HB2 SER A 14 -12.737 9.913 -5.073 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.995 9.823 -5.243 1.00 0.00 H new ATOM 0 HG SER A 14 -11.949 11.301 -6.749 1.00 0.00 H new ATOM 196 N ASP A 15 -9.790 7.316 -5.328 1.00 0.00 N ATOM 197 CA ASP A 15 -8.467 6.659 -5.460 1.00 0.00 C ATOM 198 C ASP A 15 -8.589 5.126 -5.558 1.00 0.00 C ATOM 199 O ASP A 15 -7.820 4.461 -6.246 1.00 0.00 O ATOM 200 CB ASP A 15 -7.607 7.034 -4.235 1.00 0.00 C ATOM 201 CG ASP A 15 -6.139 6.593 -4.315 1.00 0.00 C ATOM 202 OD1 ASP A 15 -5.417 7.116 -5.190 1.00 0.00 O ATOM 203 OD2 ASP A 15 -5.751 5.787 -3.437 1.00 0.00 O ATOM 0 H ASP A 15 -9.985 7.632 -4.378 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.001 7.007 -6.382 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.639 8.116 -4.104 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.056 6.592 -3.346 1.00 0.00 H new ATOM 208 N CYS A 16 -9.578 4.542 -4.873 1.00 0.00 N ATOM 209 CA CYS A 16 -9.785 3.098 -4.852 1.00 0.00 C ATOM 210 C CYS A 16 -10.656 2.636 -6.041 1.00 0.00 C ATOM 211 O CYS A 16 -11.846 2.988 -6.084 1.00 0.00 O ATOM 212 CB CYS A 16 -10.420 2.691 -3.520 1.00 0.00 C ATOM 213 SG CYS A 16 -10.445 0.899 -3.296 1.00 0.00 S ATOM 0 H CYS A 16 -10.257 5.063 -4.318 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.817 2.607 -4.951 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.867 3.150 -2.700 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -11.439 3.076 -3.472 1.00 0.00 H new ATOM 218 N PRO A 17 -10.131 1.827 -6.988 1.00 0.00 N ATOM 219 CA PRO A 17 -10.905 1.376 -8.142 1.00 0.00 C ATOM 220 C PRO A 17 -12.101 0.525 -7.700 1.00 0.00 C ATOM 221 O PRO A 17 -12.052 -0.180 -6.688 1.00 0.00 O ATOM 222 CB PRO A 17 -9.937 0.574 -9.020 1.00 0.00 C ATOM 223 CG PRO A 17 -8.889 0.079 -8.031 1.00 0.00 C ATOM 224 CD PRO A 17 -8.813 1.202 -6.994 1.00 0.00 C ATOM 0 HA PRO A 17 -11.322 2.218 -8.695 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -10.440 -0.254 -9.520 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -9.493 1.194 -9.799 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.182 -0.867 -7.576 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.926 -0.085 -8.516 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.562 0.808 -6.009 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -8.039 1.924 -7.255 1.00 0.00 H new ATOM 232 N GLN A 18 -13.165 0.528 -8.513 1.00 0.00 N ATOM 233 CA GLN A 18 -14.402 -0.232 -8.252 1.00 0.00 C ATOM 234 C GLN A 18 -14.159 -1.748 -8.093 1.00 0.00 C ATOM 235 O GLN A 18 -14.980 -2.440 -7.508 1.00 0.00 O ATOM 236 CB GLN A 18 -15.473 0.033 -9.336 1.00 0.00 C ATOM 237 CG GLN A 18 -15.509 1.495 -9.830 1.00 0.00 C ATOM 238 CD GLN A 18 -16.870 1.989 -10.326 1.00 0.00 C ATOM 239 OE1 GLN A 18 -17.931 1.566 -9.902 1.00 0.00 O ATOM 240 NE2 GLN A 18 -16.907 2.999 -11.171 1.00 0.00 N ATOM 0 H GLN A 18 -13.195 1.063 -9.381 1.00 0.00 H new ATOM 0 HA GLN A 18 -14.777 0.133 -7.296 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -15.287 -0.624 -10.186 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -16.453 -0.231 -8.938 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -15.181 2.143 -9.017 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -14.785 1.605 -10.638 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -16.039 3.381 -11.548 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -17.803 3.399 -11.448 1.00 0.00 H new ATOM 249 N GLU A 19 -13.016 -2.235 -8.586 1.00 0.00 N ATOM 250 CA GLU A 19 -12.527 -3.615 -8.459 1.00 0.00 C ATOM 251 C GLU A 19 -11.829 -3.928 -7.114 1.00 0.00 C ATOM 252 O GLU A 19 -11.774 -5.085 -6.709 1.00 0.00 O ATOM 253 CB GLU A 19 -11.575 -3.896 -9.646 1.00 0.00 C ATOM 254 CG GLU A 19 -10.104 -3.551 -9.336 1.00 0.00 C ATOM 255 CD GLU A 19 -9.181 -3.516 -10.554 1.00 0.00 C ATOM 256 OE1 GLU A 19 -9.625 -3.007 -11.606 1.00 0.00 O ATOM 257 OE2 GLU A 19 -8.034 -3.998 -10.390 1.00 0.00 O ATOM 0 H GLU A 19 -12.371 -1.647 -9.113 1.00 0.00 H new ATOM 0 HA GLU A 19 -13.396 -4.273 -8.478 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.645 -4.949 -9.919 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -11.903 -3.320 -10.511 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.070 -2.579 -8.844 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.717 -4.281 -8.626 1.00 0.00 H new ATOM 264 N ALA A 20 -11.263 -2.911 -6.448 1.00 0.00 N ATOM 265 CA ALA A 20 -10.568 -3.007 -5.162 1.00 0.00 C ATOM 266 C ALA A 20 -11.432 -2.541 -3.987 1.00 0.00 C ATOM 267 O ALA A 20 -11.066 -2.802 -2.845 1.00 0.00 O ATOM 268 CB ALA A 20 -9.306 -2.141 -5.197 1.00 0.00 C ATOM 0 H ALA A 20 -11.280 -1.957 -6.810 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.327 -4.059 -5.012 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.789 -2.213 -4.240 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.647 -2.490 -5.992 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.582 -1.103 -5.384 1.00 0.00 H new ATOM 274 N ARG A 21 -12.543 -1.832 -4.243 1.00 0.00 N ATOM 275 CA ARG A 21 -13.548 -1.446 -3.238 1.00 0.00 C ATOM 276 C ARG A 21 -14.062 -2.653 -2.454 1.00 0.00 C ATOM 277 O ARG A 21 -14.860 -3.434 -2.967 1.00 0.00 O ATOM 278 CB ARG A 21 -14.746 -0.761 -3.905 1.00 0.00 C ATOM 279 CG ARG A 21 -14.458 0.666 -4.371 1.00 0.00 C ATOM 280 CD ARG A 21 -15.784 1.314 -4.770 1.00 0.00 C ATOM 281 NE ARG A 21 -15.573 2.504 -5.610 1.00 0.00 N ATOM 282 CZ ARG A 21 -16.447 3.011 -6.460 1.00 0.00 C ATOM 283 NH1 ARG A 21 -17.636 2.495 -6.616 1.00 0.00 N ATOM 284 NH2 ARG A 21 -16.130 4.042 -7.187 1.00 0.00 N ATOM 0 H ARG A 21 -12.774 -1.502 -5.180 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.053 -0.759 -2.551 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -15.063 -1.356 -4.761 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.580 -0.743 -3.203 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -13.980 1.237 -3.575 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -13.769 0.659 -5.216 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -16.396 0.591 -5.309 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -16.337 1.594 -3.874 1.00 0.00 H new ATOM 0 HE ARG A 21 -14.674 2.978 -5.528 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -17.912 1.677 -6.073 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.289 2.910 -7.281 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.204 4.461 -7.101 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -16.807 4.431 -7.843 1.00 0.00 H new ATOM 298 N LEU A 22 -13.649 -2.798 -1.198 1.00 0.00 N ATOM 299 CA LEU A 22 -14.086 -3.903 -0.356 1.00 0.00 C ATOM 300 C LEU A 22 -15.362 -3.556 0.419 1.00 0.00 C ATOM 301 O LEU A 22 -15.699 -2.393 0.643 1.00 0.00 O ATOM 302 CB LEU A 22 -12.968 -4.269 0.629 1.00 0.00 C ATOM 303 CG LEU A 22 -11.587 -4.540 0.014 1.00 0.00 C ATOM 304 CD1 LEU A 22 -10.498 -4.455 1.088 1.00 0.00 C ATOM 305 CD2 LEU A 22 -11.622 -5.889 -0.699 1.00 0.00 C ATOM 0 H LEU A 22 -13.005 -2.155 -0.738 1.00 0.00 H new ATOM 0 HA LEU A 22 -14.309 -4.751 -1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -12.869 -3.459 1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.276 -5.155 1.184 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.340 -3.779 -0.726 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.525 -4.649 0.636 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -10.500 -3.459 1.530 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.693 -5.196 1.863 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.646 -6.093 -1.140 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.867 -6.673 0.017 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -12.378 -5.866 -1.484 1.00 0.00 H new ATOM 317 N SER A 23 -15.981 -4.600 0.965 1.00 0.00 N ATOM 318 CA SER A 23 -17.208 -4.537 1.764 1.00 0.00 C ATOM 319 C SER A 23 -16.978 -5.009 3.206 1.00 0.00 C ATOM 320 O SER A 23 -17.921 -5.347 3.908 1.00 0.00 O ATOM 321 CB SER A 23 -18.308 -5.306 1.020 1.00 0.00 C ATOM 322 OG SER A 23 -19.615 -4.977 1.447 1.00 0.00 O ATOM 0 H SER A 23 -15.630 -5.552 0.860 1.00 0.00 H new ATOM 0 HA SER A 23 -17.536 -3.503 1.874 1.00 0.00 H new ATOM 0 HB2 SER A 23 -18.222 -5.105 -0.048 1.00 0.00 H new ATOM 0 HB3 SER A 23 -18.148 -6.376 1.157 1.00 0.00 H new ATOM 0 HG SER A 23 -19.647 -4.969 2.426 1.00 0.00 H new ATOM 328 N TYR A 24 -15.724 -4.986 3.685 1.00 0.00 N ATOM 329 CA TYR A 24 -15.384 -5.295 5.082 1.00 0.00 C ATOM 330 C TYR A 24 -15.991 -4.312 6.102 1.00 0.00 C ATOM 331 O TYR A 24 -16.056 -4.640 7.267 1.00 0.00 O ATOM 332 CB TYR A 24 -13.856 -5.343 5.247 1.00 0.00 C ATOM 333 CG TYR A 24 -13.195 -6.608 4.777 1.00 0.00 C ATOM 334 CD1 TYR A 24 -13.247 -7.765 5.569 1.00 0.00 C ATOM 335 CD2 TYR A 24 -12.526 -6.621 3.545 1.00 0.00 C ATOM 336 CE1 TYR A 24 -12.731 -8.972 5.069 1.00 0.00 C ATOM 337 CE2 TYR A 24 -12.054 -7.831 3.016 1.00 0.00 C ATOM 338 CZ TYR A 24 -12.192 -9.020 3.766 1.00 0.00 C ATOM 339 OH TYR A 24 -11.784 -10.199 3.229 1.00 0.00 O ATOM 0 H TYR A 24 -14.914 -4.751 3.111 1.00 0.00 H new ATOM 0 HA TYR A 24 -15.824 -6.269 5.298 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -13.423 -4.503 4.704 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -13.617 -5.198 6.301 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -13.681 -7.728 6.557 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -12.374 -5.699 3.003 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.747 -9.862 5.681 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -11.588 -7.854 2.042 1.00 0.00 H new ATOM 0 HH TYR A 24 -11.441 -10.045 2.324 1.00 0.00 H new ATOM 349 N GLY A 25 -16.425 -3.110 5.712 1.00 0.00 N ATOM 350 CA GLY A 25 -17.091 -2.147 6.608 1.00 0.00 C ATOM 351 C GLY A 25 -16.219 -1.693 7.781 1.00 0.00 C ATOM 352 O GLY A 25 -16.484 -1.965 8.945 1.00 0.00 O ATOM 0 H GLY A 25 -16.325 -2.770 4.756 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -17.390 -1.273 6.030 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -18.003 -2.598 6.998 1.00 0.00 H new ATOM 356 N GLY A 26 -15.146 -0.969 7.476 1.00 0.00 N ATOM 357 CA GLY A 26 -14.181 -0.548 8.491 1.00 0.00 C ATOM 358 C GLY A 26 -13.272 0.580 8.048 1.00 0.00 C ATOM 359 O GLY A 26 -12.124 0.613 8.477 1.00 0.00 O ATOM 0 H GLY A 26 -14.921 -0.660 6.530 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.722 -0.235 9.384 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -13.569 -1.405 8.773 1.00 0.00 H new ATOM 363 N CYS A 27 -13.776 1.471 7.190 1.00 0.00 N ATOM 364 CA CYS A 27 -13.064 2.665 6.737 1.00 0.00 C ATOM 365 C CYS A 27 -13.954 3.905 6.684 1.00 0.00 C ATOM 366 O CYS A 27 -15.174 3.792 6.653 1.00 0.00 O ATOM 367 CB CYS A 27 -12.462 2.361 5.370 1.00 0.00 C ATOM 368 SG CYS A 27 -10.992 1.329 5.566 1.00 0.00 S ATOM 0 H CYS A 27 -14.707 1.379 6.784 1.00 0.00 H new ATOM 0 HA CYS A 27 -12.281 2.902 7.458 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -13.195 1.851 4.745 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -12.201 3.290 4.863 1.00 0.00 H new ATOM 373 N SER A 28 -13.323 5.080 6.594 1.00 0.00 N ATOM 374 CA SER A 28 -14.014 6.378 6.584 1.00 0.00 C ATOM 375 C SER A 28 -14.974 6.545 5.403 1.00 0.00 C ATOM 376 O SER A 28 -15.966 7.256 5.507 1.00 0.00 O ATOM 377 CB SER A 28 -12.984 7.507 6.521 1.00 0.00 C ATOM 378 OG SER A 28 -13.533 8.692 7.045 1.00 0.00 O ATOM 0 H SER A 28 -12.308 5.160 6.525 1.00 0.00 H new ATOM 0 HA SER A 28 -14.602 6.418 7.501 1.00 0.00 H new ATOM 0 HB2 SER A 28 -12.093 7.229 7.085 1.00 0.00 H new ATOM 0 HB3 SER A 28 -12.671 7.667 5.489 1.00 0.00 H new ATOM 0 HG SER A 28 -12.866 9.409 7.002 1.00 0.00 H new ATOM 384 N THR A 29 -14.650 5.923 4.270 1.00 0.00 N ATOM 385 CA THR A 29 -15.440 5.957 3.034 1.00 0.00 C ATOM 386 C THR A 29 -15.471 4.597 2.347 1.00 0.00 C ATOM 387 O THR A 29 -16.550 4.057 2.128 1.00 0.00 O ATOM 388 CB THR A 29 -14.943 7.061 2.091 1.00 0.00 C ATOM 389 OG1 THR A 29 -15.606 6.960 0.848 1.00 0.00 O ATOM 390 CG2 THR A 29 -13.443 7.026 1.814 1.00 0.00 C ATOM 0 H THR A 29 -13.803 5.362 4.182 1.00 0.00 H new ATOM 0 HA THR A 29 -16.468 6.197 3.306 1.00 0.00 H new ATOM 0 HB THR A 29 -15.161 7.997 2.605 1.00 0.00 H new ATOM 0 HG1 THR A 29 -15.287 7.667 0.249 1.00 0.00 H new ATOM 0 HG21 THR A 29 -13.179 7.840 1.139 1.00 0.00 H new ATOM 0 HG22 THR A 29 -12.897 7.139 2.751 1.00 0.00 H new ATOM 0 HG23 THR A 29 -13.180 6.073 1.354 1.00 0.00 H new ATOM 398 N VAL A 30 -14.309 4.040 1.996 1.00 0.00 N ATOM 399 CA VAL A 30 -14.190 2.695 1.430 1.00 0.00 C ATOM 400 C VAL A 30 -12.875 2.038 1.863 1.00 0.00 C ATOM 401 O VAL A 30 -11.902 2.702 2.242 1.00 0.00 O ATOM 402 CB VAL A 30 -14.421 2.738 -0.094 1.00 0.00 C ATOM 403 CG1 VAL A 30 -13.254 3.293 -0.901 1.00 0.00 C ATOM 404 CG2 VAL A 30 -14.826 1.423 -0.750 1.00 0.00 C ATOM 0 H VAL A 30 -13.413 4.517 2.098 1.00 0.00 H new ATOM 0 HA VAL A 30 -14.972 2.049 1.828 1.00 0.00 H new ATOM 0 HB VAL A 30 -15.268 3.423 -0.131 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.508 3.284 -1.961 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -13.047 4.316 -0.586 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.371 2.676 -0.735 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.960 1.577 -1.821 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.047 0.679 -0.585 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -15.761 1.072 -0.314 1.00 0.00 H new ATOM 414 N CYS A 31 -12.862 0.712 1.866 1.00 0.00 N ATOM 415 CA CYS A 31 -11.661 -0.084 2.087 1.00 0.00 C ATOM 416 C CYS A 31 -11.072 -0.469 0.722 1.00 0.00 C ATOM 417 O CYS A 31 -11.835 -0.785 -0.192 1.00 0.00 O ATOM 418 CB CYS A 31 -12.064 -1.312 2.910 1.00 0.00 C ATOM 419 SG CYS A 31 -12.749 -0.963 4.552 1.00 0.00 S ATOM 0 H CYS A 31 -13.699 0.150 1.713 1.00 0.00 H new ATOM 0 HA CYS A 31 -10.896 0.466 2.634 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -12.800 -1.882 2.343 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -11.189 -1.951 3.029 1.00 0.00 H new ATOM 424 N CYS A 32 -9.744 -0.468 0.584 1.00 0.00 N ATOM 425 CA CYS A 32 -9.043 -0.862 -0.638 1.00 0.00 C ATOM 426 C CYS A 32 -8.064 -2.020 -0.386 1.00 0.00 C ATOM 427 O CYS A 32 -7.339 -2.045 0.614 1.00 0.00 O ATOM 428 CB CYS A 32 -8.336 0.361 -1.230 1.00 0.00 C ATOM 429 SG CYS A 32 -8.476 0.448 -3.027 1.00 0.00 S ATOM 0 H CYS A 32 -9.114 -0.187 1.335 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.772 -1.232 -1.359 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.758 1.266 -0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.282 0.335 -0.953 1.00 0.00 H new ATOM 434 N ASP A 33 -8.047 -2.987 -1.300 1.00 0.00 N ATOM 435 CA ASP A 33 -7.201 -4.180 -1.202 1.00 0.00 C ATOM 436 C ASP A 33 -5.740 -3.841 -1.503 1.00 0.00 C ATOM 437 O ASP A 33 -5.322 -3.712 -2.655 1.00 0.00 O ATOM 438 CB ASP A 33 -7.657 -5.269 -2.181 1.00 0.00 C ATOM 439 CG ASP A 33 -8.516 -6.396 -1.626 1.00 0.00 C ATOM 440 OD1 ASP A 33 -8.578 -6.545 -0.393 1.00 0.00 O ATOM 441 OD2 ASP A 33 -9.014 -7.179 -2.461 1.00 0.00 O ATOM 0 H ASP A 33 -8.626 -2.967 -2.140 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.292 -4.549 -0.180 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.213 -4.787 -2.986 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.768 -5.713 -2.629 1.00 0.00 H new ATOM 446 N LEU A 34 -4.917 -3.761 -0.465 1.00 0.00 N ATOM 447 CA LEU A 34 -3.490 -3.478 -0.605 1.00 0.00 C ATOM 448 C LEU A 34 -2.792 -4.505 -1.510 1.00 0.00 C ATOM 449 O LEU A 34 -2.032 -4.129 -2.398 1.00 0.00 O ATOM 450 CB LEU A 34 -2.846 -3.442 0.784 1.00 0.00 C ATOM 451 CG LEU A 34 -3.521 -2.545 1.830 1.00 0.00 C ATOM 452 CD1 LEU A 34 -2.801 -2.755 3.155 1.00 0.00 C ATOM 453 CD2 LEU A 34 -3.508 -1.058 1.456 1.00 0.00 C ATOM 0 H LEU A 34 -5.219 -3.890 0.501 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.372 -2.506 -1.085 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.819 -4.460 1.174 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.812 -3.116 0.672 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.572 -2.827 1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.259 -2.129 3.921 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.877 -3.802 3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.751 -2.484 3.045 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.001 -0.482 2.239 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.478 -0.719 1.350 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.036 -0.915 0.513 1.00 0.00 H new ATOM 465 N SER A 35 -3.115 -5.791 -1.328 1.00 0.00 N ATOM 466 CA SER A 35 -2.586 -6.902 -2.129 1.00 0.00 C ATOM 467 C SER A 35 -3.007 -6.856 -3.602 1.00 0.00 C ATOM 468 O SER A 35 -2.235 -7.286 -4.454 1.00 0.00 O ATOM 469 CB SER A 35 -3.037 -8.247 -1.547 1.00 0.00 C ATOM 470 OG SER A 35 -2.100 -9.245 -1.889 1.00 0.00 O ATOM 0 H SER A 35 -3.766 -6.095 -0.604 1.00 0.00 H new ATOM 0 HA SER A 35 -1.502 -6.796 -2.087 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.128 -8.174 -0.463 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.022 -8.510 -1.932 1.00 0.00 H new ATOM 0 HG SER A 35 -2.387 -10.105 -1.516 1.00 0.00 H new ATOM 548 N LYS A 41 2.033 -1.861 -0.785 1.00 0.00 N ATOM 549 CA LYS A 41 1.061 -1.801 0.315 1.00 0.00 C ATOM 550 C LYS A 41 0.657 -3.193 0.804 1.00 0.00 C ATOM 551 O LYS A 41 0.440 -3.374 1.993 1.00 0.00 O ATOM 552 CB LYS A 41 -0.184 -1.005 -0.093 1.00 0.00 C ATOM 553 CG LYS A 41 0.106 0.401 -0.639 1.00 0.00 C ATOM 554 CD LYS A 41 -1.185 1.236 -0.645 1.00 0.00 C ATOM 555 CE LYS A 41 -1.003 2.611 -1.301 1.00 0.00 C ATOM 556 NZ LYS A 41 -0.888 2.517 -2.778 1.00 0.00 N ATOM 0 HA LYS A 41 1.554 -1.288 1.141 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.728 -1.569 -0.850 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.842 -0.916 0.772 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.863 0.890 -0.026 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.510 0.332 -1.649 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.964 0.687 -1.174 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.529 1.371 0.380 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.849 3.249 -1.044 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.110 3.088 -0.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.766 3.469 -3.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.066 1.930 -3.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.751 2.086 -3.167 1.00 0.00 H new ATOM 570 N GLY A 42 0.532 -4.177 -0.095 1.00 0.00 N ATOM 571 CA GLY A 42 0.154 -5.559 0.242 1.00 0.00 C ATOM 572 C GLY A 42 1.054 -6.218 1.293 1.00 0.00 C ATOM 573 O GLY A 42 0.563 -6.927 2.162 1.00 0.00 O ATOM 0 H GLY A 42 0.693 -4.035 -1.092 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.874 -5.564 0.605 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.174 -6.161 -0.666 1.00 0.00 H new ATOM 577 N LYS A 43 2.360 -5.927 1.250 1.00 0.00 N ATOM 578 CA LYS A 43 3.369 -6.325 2.251 1.00 0.00 C ATOM 579 C LYS A 43 3.348 -5.452 3.526 1.00 0.00 C ATOM 580 O LYS A 43 4.283 -5.493 4.314 1.00 0.00 O ATOM 581 CB LYS A 43 4.761 -6.357 1.580 1.00 0.00 C ATOM 582 CG LYS A 43 4.808 -7.351 0.399 1.00 0.00 C ATOM 583 CD LYS A 43 6.224 -7.718 -0.061 1.00 0.00 C ATOM 584 CE LYS A 43 6.939 -6.558 -0.763 1.00 0.00 C ATOM 585 NZ LYS A 43 8.187 -7.021 -1.419 1.00 0.00 N ATOM 0 H LYS A 43 2.764 -5.385 0.486 1.00 0.00 H new ATOM 0 HA LYS A 43 3.119 -7.325 2.604 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.016 -5.359 1.225 1.00 0.00 H new ATOM 0 HB3 LYS A 43 5.514 -6.634 2.318 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.284 -8.263 0.686 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.265 -6.922 -0.443 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.811 -8.032 0.802 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.172 -8.570 -0.739 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.276 -6.114 -1.506 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.173 -5.778 -0.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.424 -6.382 -2.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.963 -7.022 -0.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.050 -7.984 -1.786 1.00 0.00 H new ATOM 599 N GLY A 44 2.321 -4.617 3.703 1.00 0.00 N ATOM 600 CA GLY A 44 2.189 -3.618 4.770 1.00 0.00 C ATOM 601 C GLY A 44 3.240 -2.497 4.722 1.00 0.00 C ATOM 602 O GLY A 44 3.472 -1.825 5.726 1.00 0.00 O ATOM 0 H GLY A 44 1.517 -4.618 3.075 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.196 -3.172 4.713 1.00 0.00 H new ATOM 0 HA3 GLY A 44 2.257 -4.122 5.734 1.00 0.00 H new ATOM 606 N GLY A 45 3.892 -2.310 3.571 1.00 0.00 N ATOM 607 CA GLY A 45 4.891 -1.270 3.351 1.00 0.00 C ATOM 608 C GLY A 45 4.271 0.104 3.123 1.00 0.00 C ATOM 609 O GLY A 45 3.063 0.244 2.912 1.00 0.00 O ATOM 0 H GLY A 45 3.733 -2.893 2.749 1.00 0.00 H new ATOM 0 HA2 GLY A 45 5.558 -1.225 4.212 1.00 0.00 H new ATOM 0 HA3 GLY A 45 5.502 -1.536 2.488 1.00 0.00 H new ATOM 613 N GLU A 46 5.135 1.115 3.117 1.00 0.00 N ATOM 614 CA GLU A 46 4.763 2.515 2.930 1.00 0.00 C ATOM 615 C GLU A 46 5.747 3.233 2.001 1.00 0.00 C ATOM 616 O GLU A 46 6.970 3.027 2.031 1.00 0.00 O ATOM 617 CB GLU A 46 4.665 3.215 4.300 1.00 0.00 C ATOM 618 CG GLU A 46 4.291 4.709 4.252 1.00 0.00 C ATOM 619 CD GLU A 46 2.872 4.999 3.740 1.00 0.00 C ATOM 620 OE1 GLU A 46 2.551 4.520 2.624 1.00 0.00 O ATOM 621 OE2 GLU A 46 2.147 5.734 4.445 1.00 0.00 O ATOM 0 H GLU A 46 6.138 0.981 3.245 1.00 0.00 H new ATOM 0 HA GLU A 46 3.786 2.557 2.449 1.00 0.00 H new ATOM 0 HB2 GLU A 46 3.924 2.691 4.905 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.623 3.114 4.810 1.00 0.00 H new ATOM 0 HG2 GLU A 46 4.394 5.128 5.253 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.006 5.228 3.614 1.00 0.00 H new ATOM 628 N CYS A 47 5.213 4.125 1.170 1.00 0.00 N ATOM 629 CA CYS A 47 6.045 4.902 0.267 1.00 0.00 C ATOM 630 C CYS A 47 6.926 5.898 1.030 1.00 0.00 C ATOM 631 O CYS A 47 6.432 6.667 1.850 1.00 0.00 O ATOM 632 CB CYS A 47 5.180 5.605 -0.778 1.00 0.00 C ATOM 633 SG CYS A 47 6.106 6.201 -2.217 1.00 0.00 S ATOM 0 H CYS A 47 4.215 4.324 1.106 1.00 0.00 H new ATOM 0 HA CYS A 47 6.717 4.217 -0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.405 4.917 -1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.674 6.449 -0.309 1.00 0.00 H new ATOM 638 N ASN A 48 8.237 5.877 0.786 1.00 0.00 N ATOM 639 CA ASN A 48 9.194 6.755 1.459 1.00 0.00 C ATOM 640 C ASN A 48 10.030 7.573 0.453 1.00 0.00 C ATOM 641 O ASN A 48 10.298 7.113 -0.662 1.00 0.00 O ATOM 642 CB ASN A 48 10.057 5.926 2.433 1.00 0.00 C ATOM 643 CG ASN A 48 9.353 5.717 3.764 1.00 0.00 C ATOM 644 OD1 ASN A 48 9.701 6.313 4.771 1.00 0.00 O ATOM 645 ND2 ASN A 48 8.334 4.899 3.828 1.00 0.00 N ATOM 0 H ASN A 48 8.667 5.245 0.111 1.00 0.00 H new ATOM 0 HA ASN A 48 8.649 7.495 2.045 1.00 0.00 H new ATOM 0 HB2 ASN A 48 10.285 4.959 1.985 1.00 0.00 H new ATOM 0 HB3 ASN A 48 11.008 6.432 2.599 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.841 4.766 4.711 1.00 0.00 H new ATOM 0 HD22 ASN A 48 8.032 4.394 2.995 1.00 0.00 H new ATOM 652 N PRO A 49 10.475 8.785 0.841 1.00 0.00 N ATOM 653 CA PRO A 49 11.292 9.629 -0.021 1.00 0.00 C ATOM 654 C PRO A 49 12.706 9.073 -0.190 1.00 0.00 C ATOM 655 O PRO A 49 13.208 8.347 0.665 1.00 0.00 O ATOM 656 CB PRO A 49 11.289 11.012 0.641 1.00 0.00 C ATOM 657 CG PRO A 49 11.069 10.701 2.121 1.00 0.00 C ATOM 658 CD PRO A 49 10.179 9.458 2.095 1.00 0.00 C ATOM 0 HA PRO A 49 10.890 9.674 -1.033 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.230 11.537 0.477 1.00 0.00 H new ATOM 0 HB3 PRO A 49 10.497 11.646 0.242 1.00 0.00 H new ATOM 0 HG2 PRO A 49 12.011 10.510 2.635 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.586 11.530 2.638 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.388 8.809 2.946 1.00 0.00 H new ATOM 0 HD3 PRO A 49 9.125 9.730 2.153 1.00 0.00 H new ATOM 666 N LEU A 50 13.381 9.463 -1.274 1.00 0.00 N ATOM 667 CA LEU A 50 14.763 9.051 -1.549 1.00 0.00 C ATOM 668 C LEU A 50 15.751 9.482 -0.450 1.00 0.00 C ATOM 669 O LEU A 50 16.756 8.813 -0.224 1.00 0.00 O ATOM 670 CB LEU A 50 15.214 9.588 -2.920 1.00 0.00 C ATOM 671 CG LEU A 50 14.264 9.316 -4.100 1.00 0.00 C ATOM 672 CD1 LEU A 50 14.882 9.848 -5.388 1.00 0.00 C ATOM 673 CD2 LEU A 50 13.992 7.830 -4.297 1.00 0.00 C ATOM 0 H LEU A 50 12.985 10.075 -1.988 1.00 0.00 H new ATOM 0 HA LEU A 50 14.771 7.961 -1.562 1.00 0.00 H new ATOM 0 HB2 LEU A 50 15.357 10.665 -2.836 1.00 0.00 H new ATOM 0 HB3 LEU A 50 16.186 9.155 -3.155 1.00 0.00 H new ATOM 0 HG LEU A 50 13.324 9.817 -3.869 1.00 0.00 H new ATOM 0 HD11 LEU A 50 14.208 9.654 -6.222 1.00 0.00 H new ATOM 0 HD12 LEU A 50 15.047 10.922 -5.296 1.00 0.00 H new ATOM 0 HD13 LEU A 50 15.834 9.349 -5.568 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.317 7.693 -5.141 1.00 0.00 H new ATOM 0 HD22 LEU A 50 14.930 7.311 -4.495 1.00 0.00 H new ATOM 0 HD23 LEU A 50 13.534 7.421 -3.396 1.00 0.00 H new ATOM 685 N ASP A 51 15.425 10.571 0.248 1.00 0.00 N ATOM 686 CA ASP A 51 16.130 11.161 1.390 1.00 0.00 C ATOM 687 C ASP A 51 16.004 10.322 2.677 1.00 0.00 C ATOM 688 O ASP A 51 16.768 10.496 3.627 1.00 0.00 O ATOM 689 CB ASP A 51 15.534 12.556 1.659 1.00 0.00 C ATOM 690 CG ASP A 51 15.330 13.383 0.389 1.00 0.00 C ATOM 691 OD1 ASP A 51 14.338 13.075 -0.316 1.00 0.00 O ATOM 692 OD2 ASP A 51 16.159 14.281 0.135 1.00 0.00 O ATOM 0 H ASP A 51 14.592 11.109 0.010 1.00 0.00 H new ATOM 0 HA ASP A 51 17.188 11.207 1.133 1.00 0.00 H new ATOM 0 HB2 ASP A 51 14.577 12.442 2.168 1.00 0.00 H new ATOM 0 HB3 ASP A 51 16.192 13.100 2.336 1.00 0.00 H new ATOM 697 N ARG A 52 15.025 9.408 2.740 1.00 0.00 N ATOM 698 CA ARG A 52 14.848 8.462 3.846 1.00 0.00 C ATOM 699 C ARG A 52 15.663 7.197 3.585 1.00 0.00 C ATOM 700 O ARG A 52 15.512 6.524 2.569 1.00 0.00 O ATOM 701 CB ARG A 52 13.353 8.144 4.024 1.00 0.00 C ATOM 702 CG ARG A 52 13.064 7.078 5.095 1.00 0.00 C ATOM 703 CD ARG A 52 13.258 7.575 6.530 1.00 0.00 C ATOM 704 NE ARG A 52 12.164 8.482 6.930 1.00 0.00 N ATOM 705 CZ ARG A 52 12.012 9.053 8.107 1.00 0.00 C ATOM 706 NH1 ARG A 52 12.879 8.869 9.063 1.00 0.00 N ATOM 707 NH2 ARG A 52 10.991 9.824 8.358 1.00 0.00 N ATOM 0 H ARG A 52 14.322 9.305 2.008 1.00 0.00 H new ATOM 0 HA ARG A 52 15.211 8.908 4.772 1.00 0.00 H new ATOM 0 HB2 ARG A 52 12.826 9.061 4.287 1.00 0.00 H new ATOM 0 HB3 ARG A 52 12.948 7.806 3.070 1.00 0.00 H new ATOM 0 HG2 ARG A 52 12.039 6.727 4.978 1.00 0.00 H new ATOM 0 HG3 ARG A 52 13.716 6.221 4.926 1.00 0.00 H new ATOM 0 HD2 ARG A 52 13.297 6.725 7.211 1.00 0.00 H new ATOM 0 HD3 ARG A 52 14.213 8.093 6.613 1.00 0.00 H new ATOM 0 HE ARG A 52 11.456 8.687 6.225 1.00 0.00 H new ATOM 0 HH11 ARG A 52 13.693 8.274 8.906 1.00 0.00 H new ATOM 0 HH12 ARG A 52 12.744 9.320 9.968 1.00 0.00 H new ATOM 0 HH21 ARG A 52 10.291 9.995 7.636 1.00 0.00 H new ATOM 0 HH22 ARG A 52 10.892 10.257 9.276 1.00 0.00 H new ATOM 721 N GLN A 53 16.454 6.802 4.577 1.00 0.00 N ATOM 722 CA GLN A 53 17.101 5.494 4.613 1.00 0.00 C ATOM 723 C GLN A 53 16.083 4.387 4.966 1.00 0.00 C ATOM 724 O GLN A 53 15.445 4.440 6.019 1.00 0.00 O ATOM 725 CB GLN A 53 18.295 5.566 5.584 1.00 0.00 C ATOM 726 CG GLN A 53 17.890 5.580 7.069 1.00 0.00 C ATOM 727 CD GLN A 53 19.002 6.078 7.974 1.00 0.00 C ATOM 728 OE1 GLN A 53 19.330 7.247 8.004 1.00 0.00 O ATOM 729 NE2 GLN A 53 19.594 5.232 8.781 1.00 0.00 N ATOM 0 H GLN A 53 16.666 7.386 5.386 1.00 0.00 H new ATOM 0 HA GLN A 53 17.487 5.227 3.629 1.00 0.00 H new ATOM 0 HB2 GLN A 53 18.949 4.713 5.404 1.00 0.00 H new ATOM 0 HB3 GLN A 53 18.874 6.464 5.367 1.00 0.00 H new ATOM 0 HG2 GLN A 53 17.012 6.214 7.196 1.00 0.00 H new ATOM 0 HG3 GLN A 53 17.603 4.573 7.373 1.00 0.00 H new ATOM 0 HE21 GLN A 53 19.331 4.247 8.769 1.00 0.00 H new ATOM 0 HE22 GLN A 53 20.318 5.559 9.421 1.00 0.00 H new ATOM 738 N CYS A 54 15.909 3.389 4.099 1.00 0.00 N ATOM 739 CA CYS A 54 15.199 2.137 4.388 1.00 0.00 C ATOM 740 C CYS A 54 15.607 1.059 3.362 1.00 0.00 C ATOM 741 O CYS A 54 16.488 1.296 2.538 1.00 0.00 O ATOM 742 CB CYS A 54 13.685 2.408 4.408 1.00 0.00 C ATOM 743 SG CYS A 54 12.616 1.040 4.930 1.00 0.00 S ATOM 0 H CYS A 54 16.269 3.428 3.145 1.00 0.00 H new ATOM 0 HA CYS A 54 15.473 1.754 5.371 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.500 3.255 5.069 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.381 2.713 3.407 1.00 0.00 H new ATOM 748 N LYS A 55 15.006 -0.134 3.437 1.00 0.00 N ATOM 749 CA LYS A 55 15.056 -1.161 2.401 1.00 0.00 C ATOM 750 C LYS A 55 13.856 -1.001 1.474 1.00 0.00 C ATOM 751 O LYS A 55 12.722 -1.040 1.940 1.00 0.00 O ATOM 752 CB LYS A 55 15.008 -2.547 3.061 1.00 0.00 C ATOM 753 CG LYS A 55 15.587 -3.614 2.121 1.00 0.00 C ATOM 754 CD LYS A 55 17.108 -3.733 2.294 1.00 0.00 C ATOM 755 CE LYS A 55 17.423 -4.554 3.552 1.00 0.00 C ATOM 756 NZ LYS A 55 18.860 -4.481 3.913 1.00 0.00 N ATOM 0 H LYS A 55 14.455 -0.416 4.248 1.00 0.00 H new ATOM 0 HA LYS A 55 15.977 -1.060 1.827 1.00 0.00 H new ATOM 0 HB2 LYS A 55 15.572 -2.531 3.993 1.00 0.00 H new ATOM 0 HB3 LYS A 55 13.979 -2.799 3.316 1.00 0.00 H new ATOM 0 HG2 LYS A 55 15.118 -4.577 2.325 1.00 0.00 H new ATOM 0 HG3 LYS A 55 15.354 -3.358 1.087 1.00 0.00 H new ATOM 0 HD2 LYS A 55 17.547 -4.210 1.418 1.00 0.00 H new ATOM 0 HD3 LYS A 55 17.553 -2.741 2.374 1.00 0.00 H new ATOM 0 HE2 LYS A 55 16.820 -4.190 4.384 1.00 0.00 H new ATOM 0 HE3 LYS A 55 17.142 -5.594 3.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 19.033 -5.048 4.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 19.434 -4.852 3.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 19.122 -3.491 4.096 1.00 0.00 H new ATOM 770 N GLU A 56 14.115 -0.897 0.182 1.00 0.00 N ATOM 771 CA GLU A 56 13.115 -0.863 -0.878 1.00 0.00 C ATOM 772 C GLU A 56 13.396 -1.957 -1.909 1.00 0.00 C ATOM 773 O GLU A 56 14.541 -2.322 -2.161 1.00 0.00 O ATOM 774 CB GLU A 56 13.056 0.537 -1.515 1.00 0.00 C ATOM 775 CG GLU A 56 14.268 0.894 -2.390 1.00 0.00 C ATOM 776 CD GLU A 56 15.597 0.966 -1.621 1.00 0.00 C ATOM 777 OE1 GLU A 56 15.596 1.515 -0.496 1.00 0.00 O ATOM 778 OE2 GLU A 56 16.652 0.651 -2.201 1.00 0.00 O ATOM 0 H GLU A 56 15.068 -0.831 -0.175 1.00 0.00 H new ATOM 0 HA GLU A 56 12.132 -1.065 -0.452 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.153 0.608 -2.122 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.966 1.279 -0.722 1.00 0.00 H new ATOM 0 HG2 GLU A 56 14.360 0.153 -3.185 1.00 0.00 H new ATOM 0 HG3 GLU A 56 14.086 1.855 -2.870 1.00 0.00 H new ATOM 785 N LEU A 57 12.344 -2.509 -2.501 1.00 0.00 N ATOM 786 CA LEU A 57 12.457 -3.498 -3.579 1.00 0.00 C ATOM 787 C LEU A 57 12.368 -2.821 -4.943 1.00 0.00 C ATOM 788 O LEU A 57 11.599 -1.885 -5.111 1.00 0.00 O ATOM 789 CB LEU A 57 11.321 -4.512 -3.429 1.00 0.00 C ATOM 790 CG LEU A 57 11.611 -5.769 -2.608 1.00 0.00 C ATOM 791 CD1 LEU A 57 12.293 -6.850 -3.441 1.00 0.00 C ATOM 792 CD2 LEU A 57 12.378 -5.532 -1.304 1.00 0.00 C ATOM 0 H LEU A 57 11.381 -2.286 -2.249 1.00 0.00 H new ATOM 0 HA LEU A 57 13.423 -3.999 -3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 57 10.470 -4.002 -2.977 1.00 0.00 H new ATOM 0 HB3 LEU A 57 11.012 -4.824 -4.427 1.00 0.00 H new ATOM 0 HG LEU A 57 10.623 -6.118 -2.307 1.00 0.00 H new ATOM 0 HD11 LEU A 57 12.481 -7.725 -2.818 1.00 0.00 H new ATOM 0 HD12 LEU A 57 11.648 -7.129 -4.274 1.00 0.00 H new ATOM 0 HD13 LEU A 57 13.239 -6.470 -3.827 1.00 0.00 H new ATOM 0 HD21 LEU A 57 12.534 -6.483 -0.795 1.00 0.00 H new ATOM 0 HD22 LEU A 57 13.343 -5.077 -1.527 1.00 0.00 H new ATOM 0 HD23 LEU A 57 11.804 -4.866 -0.660 1.00 0.00 H new ATOM 804 N GLN A 58 13.048 -3.384 -5.938 1.00 0.00 N ATOM 805 CA GLN A 58 13.053 -2.879 -7.321 1.00 0.00 C ATOM 806 C GLN A 58 11.640 -2.833 -7.944 1.00 0.00 C ATOM 807 O GLN A 58 11.247 -1.853 -8.576 1.00 0.00 O ATOM 808 CB GLN A 58 14.051 -3.722 -8.141 1.00 0.00 C ATOM 809 CG GLN A 58 13.621 -5.188 -8.359 1.00 0.00 C ATOM 810 CD GLN A 58 14.804 -6.114 -8.606 1.00 0.00 C ATOM 811 OE1 GLN A 58 15.124 -6.476 -9.721 1.00 0.00 O ATOM 812 NE2 GLN A 58 15.495 -6.563 -7.580 1.00 0.00 N ATOM 0 H GLN A 58 13.622 -4.217 -5.811 1.00 0.00 H new ATOM 0 HA GLN A 58 13.381 -1.839 -7.326 1.00 0.00 H new ATOM 0 HB2 GLN A 58 14.194 -3.250 -9.113 1.00 0.00 H new ATOM 0 HB3 GLN A 58 15.017 -3.711 -7.637 1.00 0.00 H new ATOM 0 HG2 GLN A 58 13.069 -5.535 -7.485 1.00 0.00 H new ATOM 0 HG3 GLN A 58 12.940 -5.241 -9.208 1.00 0.00 H new ATOM 0 HE21 GLN A 58 15.248 -6.275 -6.633 1.00 0.00 H new ATOM 0 HE22 GLN A 58 16.278 -7.199 -7.731 1.00 0.00 H new ATOM 821 N ALA A 59 10.853 -3.889 -7.709 1.00 0.00 N ATOM 822 CA ALA A 59 9.484 -4.026 -8.211 1.00 0.00 C ATOM 823 C ALA A 59 8.485 -3.164 -7.405 1.00 0.00 C ATOM 824 O ALA A 59 7.511 -2.650 -7.945 1.00 0.00 O ATOM 825 CB ALA A 59 9.109 -5.521 -8.207 1.00 0.00 C ATOM 0 H ALA A 59 11.158 -4.688 -7.153 1.00 0.00 H new ATOM 0 HA ALA A 59 9.431 -3.650 -9.233 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.091 -5.642 -8.578 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.797 -6.070 -8.849 1.00 0.00 H new ATOM 0 HB3 ALA A 59 9.173 -5.909 -7.191 1.00 0.00 H new ATOM 831 N GLU A 60 8.762 -2.941 -6.118 1.00 0.00 N ATOM 832 CA GLU A 60 7.895 -2.177 -5.210 1.00 0.00 C ATOM 833 C GLU A 60 8.165 -0.655 -5.300 1.00 0.00 C ATOM 834 O GLU A 60 7.241 0.155 -5.236 1.00 0.00 O ATOM 835 CB GLU A 60 8.127 -2.642 -3.764 1.00 0.00 C ATOM 836 CG GLU A 60 7.639 -4.028 -3.284 1.00 0.00 C ATOM 837 CD GLU A 60 7.789 -5.235 -4.219 1.00 0.00 C ATOM 838 OE1 GLU A 60 6.945 -5.389 -5.121 1.00 0.00 O ATOM 839 OE2 GLU A 60 8.632 -6.106 -3.893 1.00 0.00 O ATOM 0 H GLU A 60 9.608 -3.291 -5.668 1.00 0.00 H new ATOM 0 HA GLU A 60 6.863 -2.358 -5.509 1.00 0.00 H new ATOM 0 HB2 GLU A 60 9.201 -2.602 -3.585 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.668 -1.899 -3.112 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.167 -4.261 -2.359 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.582 -3.936 -3.033 1.00 0.00 H new ATOM 846 N SER A 61 9.424 -0.228 -5.464 1.00 0.00 N ATOM 847 CA SER A 61 9.820 1.167 -5.715 1.00 0.00 C ATOM 848 C SER A 61 9.167 1.735 -6.973 1.00 0.00 C ATOM 849 O SER A 61 8.806 2.909 -6.995 1.00 0.00 O ATOM 850 CB SER A 61 11.348 1.316 -5.805 1.00 0.00 C ATOM 851 OG SER A 61 11.935 0.564 -6.855 1.00 0.00 O ATOM 0 H SER A 61 10.221 -0.863 -5.425 1.00 0.00 H new ATOM 0 HA SER A 61 9.464 1.742 -4.860 1.00 0.00 H new ATOM 0 HB2 SER A 61 11.594 2.369 -5.943 1.00 0.00 H new ATOM 0 HB3 SER A 61 11.790 1.007 -4.858 1.00 0.00 H new ATOM 0 HG SER A 61 11.956 -0.384 -6.606 1.00 0.00 H new ATOM 857 N ALA A 62 8.949 0.891 -7.987 1.00 0.00 N ATOM 858 CA ALA A 62 8.187 1.244 -9.180 1.00 0.00 C ATOM 859 C ALA A 62 6.775 1.759 -8.842 1.00 0.00 C ATOM 860 O ALA A 62 6.340 2.752 -9.425 1.00 0.00 O ATOM 861 CB ALA A 62 8.155 0.033 -10.125 1.00 0.00 C ATOM 0 H ALA A 62 9.302 -0.066 -7.998 1.00 0.00 H new ATOM 0 HA ALA A 62 8.682 2.074 -9.684 1.00 0.00 H new ATOM 0 HB1 ALA A 62 7.588 0.285 -11.021 1.00 0.00 H new ATOM 0 HB2 ALA A 62 9.173 -0.237 -10.405 1.00 0.00 H new ATOM 0 HB3 ALA A 62 7.681 -0.809 -9.621 1.00 0.00 H new ATOM 867 N SER A 63 6.068 1.138 -7.885 1.00 0.00 N ATOM 868 CA SER A 63 4.728 1.599 -7.484 1.00 0.00 C ATOM 869 C SER A 63 4.740 2.781 -6.512 1.00 0.00 C ATOM 870 O SER A 63 3.717 3.439 -6.362 1.00 0.00 O ATOM 871 CB SER A 63 3.906 0.468 -6.862 1.00 0.00 C ATOM 872 OG SER A 63 4.209 0.293 -5.493 1.00 0.00 O ATOM 0 H SER A 63 6.399 0.319 -7.376 1.00 0.00 H new ATOM 0 HA SER A 63 4.268 1.937 -8.413 1.00 0.00 H new ATOM 0 HB2 SER A 63 2.844 0.686 -6.975 1.00 0.00 H new ATOM 0 HB3 SER A 63 4.100 -0.460 -7.399 1.00 0.00 H new ATOM 0 HG SER A 63 5.181 0.243 -5.377 1.00 0.00 H new ATOM 878 N CYS A 64 5.851 3.035 -5.812 1.00 0.00 N ATOM 879 CA CYS A 64 6.005 4.210 -4.948 1.00 0.00 C ATOM 880 C CYS A 64 5.953 5.517 -5.755 1.00 0.00 C ATOM 881 O CYS A 64 5.610 6.572 -5.235 1.00 0.00 O ATOM 882 CB CYS A 64 7.354 4.110 -4.234 1.00 0.00 C ATOM 883 SG CYS A 64 7.485 4.754 -2.556 1.00 0.00 S ATOM 0 H CYS A 64 6.671 2.429 -5.829 1.00 0.00 H new ATOM 0 HA CYS A 64 5.183 4.228 -4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 64 7.639 3.058 -4.209 1.00 0.00 H new ATOM 0 HB3 CYS A 64 8.093 4.627 -4.847 1.00 0.00 H new ATOM 888 N GLY A 65 6.300 5.445 -7.042 1.00 0.00 N ATOM 889 CA GLY A 65 6.277 6.575 -7.963 1.00 0.00 C ATOM 890 C GLY A 65 7.679 6.988 -8.399 1.00 0.00 C ATOM 891 O GLY A 65 8.690 6.654 -7.777 1.00 0.00 O ATOM 0 H GLY A 65 6.611 4.578 -7.479 1.00 0.00 H new ATOM 0 HA2 GLY A 65 5.687 6.314 -8.841 1.00 0.00 H new ATOM 0 HA3 GLY A 65 5.782 7.421 -7.486 1.00 0.00 H new ATOM 895 N LYS A 66 7.753 7.760 -9.484 1.00 0.00 N ATOM 896 CA LYS A 66 9.016 8.347 -9.942 1.00 0.00 C ATOM 897 C LYS A 66 9.587 9.276 -8.878 1.00 0.00 C ATOM 898 O LYS A 66 8.935 10.237 -8.490 1.00 0.00 O ATOM 899 CB LYS A 66 8.830 9.130 -11.242 1.00 0.00 C ATOM 900 CG LYS A 66 8.826 8.209 -12.466 1.00 0.00 C ATOM 901 CD LYS A 66 9.171 9.042 -13.707 1.00 0.00 C ATOM 902 CE LYS A 66 8.731 8.356 -15.003 1.00 0.00 C ATOM 903 NZ LYS A 66 9.617 7.227 -15.379 1.00 0.00 N ATOM 0 H LYS A 66 6.949 7.995 -10.066 1.00 0.00 H new ATOM 0 HA LYS A 66 9.709 7.525 -10.125 1.00 0.00 H new ATOM 0 HB2 LYS A 66 7.892 9.684 -11.201 1.00 0.00 H new ATOM 0 HB3 LYS A 66 9.630 9.864 -11.342 1.00 0.00 H new ATOM 0 HG2 LYS A 66 9.551 7.405 -12.337 1.00 0.00 H new ATOM 0 HG3 LYS A 66 7.849 7.741 -12.584 1.00 0.00 H new ATOM 0 HD2 LYS A 66 8.691 10.018 -13.633 1.00 0.00 H new ATOM 0 HD3 LYS A 66 10.246 9.218 -13.738 1.00 0.00 H new ATOM 0 HE2 LYS A 66 7.711 7.990 -14.888 1.00 0.00 H new ATOM 0 HE3 LYS A 66 8.718 9.088 -15.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 9.276 6.797 -16.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 10.587 7.577 -15.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 9.611 6.514 -14.622 1.00 0.00 H new ATOM 917 N GLY A 67 10.819 9.005 -8.457 1.00 0.00 N ATOM 918 CA GLY A 67 11.486 9.805 -7.436 1.00 0.00 C ATOM 919 C GLY A 67 11.070 9.442 -6.006 1.00 0.00 C ATOM 920 O GLY A 67 11.196 10.283 -5.127 1.00 0.00 O ATOM 0 H GLY A 67 11.380 8.230 -8.811 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.564 9.680 -7.535 1.00 0.00 H new ATOM 0 HA3 GLY A 67 11.270 10.859 -7.612 1.00 0.00 H new ATOM 924 N GLN A 68 10.566 8.225 -5.773 1.00 0.00 N ATOM 925 CA GLN A 68 10.213 7.668 -4.462 1.00 0.00 C ATOM 926 C GLN A 68 10.710 6.213 -4.314 1.00 0.00 C ATOM 927 O GLN A 68 11.076 5.571 -5.301 1.00 0.00 O ATOM 928 CB GLN A 68 8.686 7.736 -4.300 1.00 0.00 C ATOM 929 CG GLN A 68 8.106 9.139 -4.068 1.00 0.00 C ATOM 930 CD GLN A 68 8.653 9.809 -2.810 1.00 0.00 C ATOM 931 OE1 GLN A 68 8.283 9.503 -1.692 1.00 0.00 O ATOM 932 NE2 GLN A 68 9.575 10.735 -2.925 1.00 0.00 N ATOM 0 H GLN A 68 10.384 7.569 -6.532 1.00 0.00 H new ATOM 0 HA GLN A 68 10.699 8.253 -3.681 1.00 0.00 H new ATOM 0 HB2 GLN A 68 8.225 7.315 -5.193 1.00 0.00 H new ATOM 0 HB3 GLN A 68 8.399 7.100 -3.462 1.00 0.00 H new ATOM 0 HG2 GLN A 68 8.327 9.765 -4.932 1.00 0.00 H new ATOM 0 HG3 GLN A 68 7.021 9.070 -3.994 1.00 0.00 H new ATOM 0 HE21 GLN A 68 9.906 11.013 -3.849 1.00 0.00 H new ATOM 0 HE22 GLN A 68 9.961 11.177 -2.091 1.00 0.00 H new ATOM 941 N LYS A 69 10.724 5.676 -3.082 1.00 0.00 N ATOM 942 CA LYS A 69 11.230 4.337 -2.714 1.00 0.00 C ATOM 943 C LYS A 69 10.319 3.640 -1.699 1.00 0.00 C ATOM 944 O LYS A 69 10.135 4.108 -0.579 1.00 0.00 O ATOM 945 CB LYS A 69 12.646 4.471 -2.139 1.00 0.00 C ATOM 946 CG LYS A 69 13.698 4.631 -3.251 1.00 0.00 C ATOM 947 CD LYS A 69 15.064 5.076 -2.704 1.00 0.00 C ATOM 948 CE LYS A 69 15.670 3.967 -1.864 1.00 0.00 C ATOM 949 NZ LYS A 69 16.982 4.277 -1.268 1.00 0.00 N ATOM 0 H LYS A 69 10.366 6.186 -2.275 1.00 0.00 H new ATOM 0 HA LYS A 69 11.246 3.723 -3.614 1.00 0.00 H new ATOM 0 HB2 LYS A 69 12.688 5.332 -1.471 1.00 0.00 H new ATOM 0 HB3 LYS A 69 12.880 3.591 -1.540 1.00 0.00 H new ATOM 0 HG2 LYS A 69 13.812 3.684 -3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 69 13.345 5.362 -3.979 1.00 0.00 H new ATOM 0 HD2 LYS A 69 15.732 5.326 -3.528 1.00 0.00 H new ATOM 0 HD3 LYS A 69 14.949 5.978 -2.103 1.00 0.00 H new ATOM 0 HE2 LYS A 69 14.974 3.718 -1.063 1.00 0.00 H new ATOM 0 HE3 LYS A 69 15.772 3.077 -2.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 17.313 3.461 -0.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 17.666 4.484 -2.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 16.893 5.105 -0.645 1.00 0.00 H new ATOM 963 N CYS A 70 9.710 2.527 -2.106 1.00 0.00 N ATOM 964 CA CYS A 70 8.753 1.800 -1.260 1.00 0.00 C ATOM 965 C CYS A 70 9.474 1.057 -0.134 1.00 0.00 C ATOM 966 O CYS A 70 10.106 0.032 -0.392 1.00 0.00 O ATOM 967 CB CYS A 70 7.915 0.810 -2.066 1.00 0.00 C ATOM 968 SG CYS A 70 6.735 -0.036 -0.980 1.00 0.00 S ATOM 0 H CYS A 70 9.861 2.104 -3.022 1.00 0.00 H new ATOM 0 HA CYS A 70 8.084 2.546 -0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 70 7.381 1.334 -2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.565 0.080 -2.549 1.00 0.00 H new ATOM 0 HG CYS A 70 6.027 -0.874 -1.678 1.00 0.00 H new ATOM 973 N CYS A 71 9.388 1.577 1.086 1.00 0.00 N ATOM 974 CA CYS A 71 9.998 0.988 2.269 1.00 0.00 C ATOM 975 C CYS A 71 9.025 0.025 2.969 1.00 0.00 C ATOM 976 O CYS A 71 7.809 0.108 2.800 1.00 0.00 O ATOM 977 CB CYS A 71 10.444 2.164 3.151 1.00 0.00 C ATOM 978 SG CYS A 71 10.785 1.899 4.908 1.00 0.00 S ATOM 0 H CYS A 71 8.880 2.440 1.282 1.00 0.00 H new ATOM 0 HA CYS A 71 10.862 0.371 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 71 11.347 2.580 2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 71 9.673 2.931 3.083 1.00 0.00 H new ATOM 983 N VAL A 72 9.566 -0.892 3.772 1.00 0.00 N ATOM 984 CA VAL A 72 8.823 -1.869 4.583 1.00 0.00 C ATOM 985 C VAL A 72 9.352 -1.904 6.018 1.00 0.00 C ATOM 986 O VAL A 72 10.553 -1.750 6.237 1.00 0.00 O ATOM 987 CB VAL A 72 8.872 -3.276 3.950 1.00 0.00 C ATOM 988 CG1 VAL A 72 8.120 -3.314 2.615 1.00 0.00 C ATOM 989 CG2 VAL A 72 10.297 -3.821 3.747 1.00 0.00 C ATOM 0 H VAL A 72 10.576 -0.982 3.883 1.00 0.00 H new ATOM 0 HA VAL A 72 7.781 -1.550 4.611 1.00 0.00 H new ATOM 0 HB VAL A 72 8.380 -3.926 4.673 1.00 0.00 H new ATOM 0 HG11 VAL A 72 8.174 -4.319 2.196 1.00 0.00 H new ATOM 0 HG12 VAL A 72 7.077 -3.044 2.777 1.00 0.00 H new ATOM 0 HG13 VAL A 72 8.574 -2.607 1.921 1.00 0.00 H new ATOM 0 HG21 VAL A 72 10.247 -4.813 3.298 1.00 0.00 H new ATOM 0 HG22 VAL A 72 10.852 -3.153 3.089 1.00 0.00 H new ATOM 0 HG23 VAL A 72 10.803 -3.884 4.710 1.00 0.00 H new ATOM 999 N TRP A 73 8.454 -2.126 6.984 1.00 0.00 N ATOM 1000 CA TRP A 73 8.754 -2.122 8.425 1.00 0.00 C ATOM 1001 C TRP A 73 8.505 -3.479 9.087 1.00 0.00 C ATOM 1002 O TRP A 73 9.437 -4.170 9.493 1.00 0.00 O ATOM 1003 CB TRP A 73 7.946 -1.016 9.125 1.00 0.00 C ATOM 1004 CG TRP A 73 8.248 0.375 8.675 1.00 0.00 C ATOM 1005 CD1 TRP A 73 7.366 1.233 8.113 1.00 0.00 C ATOM 1006 CD2 TRP A 73 9.526 1.073 8.723 1.00 0.00 C ATOM 1007 NE1 TRP A 73 8.012 2.419 7.818 1.00 0.00 N ATOM 1008 CE2 TRP A 73 9.346 2.377 8.179 1.00 0.00 C ATOM 1009 CE3 TRP A 73 10.822 0.728 9.165 1.00 0.00 C ATOM 1010 CZ2 TRP A 73 10.401 3.297 8.077 1.00 0.00 C ATOM 1011 CZ3 TRP A 73 11.891 1.637 9.060 1.00 0.00 C ATOM 1012 CH2 TRP A 73 11.684 2.918 8.515 1.00 0.00 C ATOM 0 H TRP A 73 7.473 -2.319 6.783 1.00 0.00 H new ATOM 0 HA TRP A 73 9.819 -1.918 8.534 1.00 0.00 H new ATOM 0 HB2 TRP A 73 6.885 -1.209 8.968 1.00 0.00 H new ATOM 0 HB3 TRP A 73 8.126 -1.081 10.198 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.323 1.025 7.925 1.00 0.00 H new ATOM 0 HE1 TRP A 73 7.560 3.226 7.387 1.00 0.00 H new ATOM 0 HE3 TRP A 73 10.996 -0.249 9.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 10.231 4.282 7.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 12.875 1.350 9.399 1.00 0.00 H new ATOM 0 HH2 TRP A 73 12.509 3.610 8.433 1.00 0.00 H new