USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 ASN : amide:sc= -0.693 K(o=-0.69,f=-6.9!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.101 USER MOD Single : A 13 GLN : amide:sc= -0.0181 X(o=-0.018,f=-0.25) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.355 X(o=-0.36,f=-0.25) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 1.925 0.831 7.325 1.00 1.00 N ATOM 24 CA GLU A 3 0.919 0.053 6.637 1.00 1.00 C ATOM 25 C GLU A 3 -0.327 0.863 6.713 1.00 1.00 C ATOM 26 O GLU A 3 -0.450 1.706 7.610 1.00 1.00 O ATOM 27 CB GLU A 3 0.726 -1.307 7.315 1.00 1.00 C ATOM 28 CG GLU A 3 0.582 -1.211 8.828 1.00 1.00 C ATOM 29 CD GLU A 3 0.705 -2.557 9.524 1.00 1.00 C ATOM 30 OE1 GLU A 3 0.782 -3.587 8.822 1.00 1.00 O ATOM 31 OE2 GLU A 3 0.726 -2.578 10.773 1.00 1.00 O ATOM 0 HA GLU A 3 1.204 -0.154 5.605 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -0.161 -1.788 6.902 1.00 1.00 H new ATOM 0 HB3 GLU A 3 1.576 -1.947 7.078 1.00 1.00 H new ATOM 0 HG2 GLU A 3 1.344 -0.536 9.218 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -0.386 -0.771 9.068 1.00 1.00 H new ATOM 38 N ILE A 4 -1.242 0.647 5.827 1.00 1.00 N ATOM 39 CA ILE A 4 -2.481 1.357 5.918 1.00 1.00 C ATOM 40 C ILE A 4 -3.601 0.366 5.733 1.00 1.00 C ATOM 41 O ILE A 4 -3.421 -0.597 4.979 1.00 1.00 O ATOM 42 CB ILE A 4 -2.589 2.481 4.850 1.00 1.00 C ATOM 43 CG1 ILE A 4 -2.605 1.890 3.416 1.00 1.00 C ATOM 44 CG2 ILE A 4 -1.441 3.468 5.008 1.00 1.00 C ATOM 45 CD1 ILE A 4 -3.222 2.799 2.382 1.00 1.00 C ATOM 0 H ILE A 4 -1.162 -0.002 5.044 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.540 1.838 6.894 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.530 3.008 5.005 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -1.582 1.660 3.118 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -3.153 0.948 3.429 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -1.528 4.251 4.254 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -1.480 3.915 6.001 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -0.492 2.946 4.882 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -3.194 2.312 1.407 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -4.256 3.009 2.653 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -2.661 3.733 2.337 1.00 1.00 H new ATOM 57 N ASN A 5 -4.747 0.546 6.389 1.00 1.00 N ATOM 58 CA ASN A 5 -5.798 -0.404 6.133 1.00 1.00 C ATOM 59 C ASN A 5 -6.439 0.040 4.840 1.00 1.00 C ATOM 60 O ASN A 5 -7.124 1.060 4.779 1.00 1.00 O ATOM 61 CB ASN A 5 -6.821 -0.430 7.276 1.00 1.00 C ATOM 62 CG ASN A 5 -7.342 0.951 7.629 1.00 1.00 C ATOM 63 OD1 ASN A 5 -6.818 1.963 7.165 1.00 1.00 O ATOM 64 ND2 ASN A 5 -8.380 0.998 8.457 1.00 1.00 N ATOM 0 H ASN A 5 -4.954 1.290 7.055 1.00 1.00 H new ATOM 0 HA ASN A 5 -5.407 -1.419 6.061 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -7.658 -1.068 6.994 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -6.362 -0.877 8.158 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -8.773 1.898 8.731 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -8.784 0.134 8.818 1.00 1.00 H new ATOM 71 N VAL A 6 -6.205 -0.751 3.807 1.00 1.00 N ATOM 72 CA VAL A 6 -6.730 -0.465 2.494 1.00 1.00 C ATOM 73 C VAL A 6 -7.215 -1.754 1.835 1.00 1.00 C ATOM 74 O VAL A 6 -6.614 -2.812 2.034 1.00 1.00 O ATOM 75 CB VAL A 6 -5.684 0.323 1.594 1.00 1.00 C ATOM 76 CG1 VAL A 6 -5.044 -0.542 0.506 1.00 1.00 C ATOM 77 CG2 VAL A 6 -6.363 1.529 0.960 1.00 1.00 C ATOM 0 H VAL A 6 -5.648 -1.604 3.860 1.00 1.00 H new ATOM 0 HA VAL A 6 -7.587 0.200 2.601 1.00 1.00 H new ATOM 0 HB VAL A 6 -4.877 0.640 2.254 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -4.341 0.059 -0.070 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.515 -1.375 0.968 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.820 -0.927 -0.156 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -5.644 2.069 0.343 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -7.194 1.194 0.340 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -6.737 2.189 1.743 1.00 1.00 H new ATOM 87 N LYS A 7 -8.289 -1.680 1.066 1.00 1.00 N ATOM 88 CA LYS A 7 -8.765 -2.860 0.368 1.00 1.00 C ATOM 89 C LYS A 7 -7.893 -3.035 -0.864 1.00 1.00 C ATOM 90 O LYS A 7 -7.936 -2.212 -1.779 1.00 1.00 O ATOM 91 CB LYS A 7 -10.237 -2.710 -0.032 1.00 1.00 C ATOM 92 CG LYS A 7 -11.202 -2.726 1.147 1.00 1.00 C ATOM 93 CD LYS A 7 -11.576 -4.149 1.552 1.00 1.00 C ATOM 94 CE LYS A 7 -12.751 -4.165 2.523 1.00 1.00 C ATOM 95 NZ LYS A 7 -13.767 -5.191 2.152 1.00 1.00 N ATOM 0 H LYS A 7 -8.837 -0.834 0.912 1.00 1.00 H new ATOM 0 HA LYS A 7 -8.701 -3.734 1.017 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -10.361 -1.775 -0.578 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -10.501 -3.516 -0.716 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -10.748 -2.214 1.995 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -12.104 -2.173 0.886 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -11.830 -4.726 0.663 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -10.716 -4.635 2.013 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -12.386 -4.364 3.531 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -13.219 -3.181 2.542 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -14.549 -5.169 2.837 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -14.135 -4.987 1.201 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -13.327 -6.133 2.159 1.00 1.00 H new ATOM 109 N CYS A 8 -7.104 -4.105 -0.898 1.00 1.00 N ATOM 110 CA CYS A 8 -6.203 -4.325 -2.023 1.00 1.00 C ATOM 111 C CYS A 8 -6.384 -5.693 -2.650 1.00 1.00 C ATOM 112 O CYS A 8 -6.866 -6.645 -2.035 1.00 1.00 O ATOM 113 CB CYS A 8 -4.710 -4.138 -1.606 1.00 1.00 C ATOM 114 SG CYS A 8 -3.856 -5.606 -0.917 1.00 1.00 S ATOM 0 H CYS A 8 -7.070 -4.822 -0.173 1.00 1.00 H new ATOM 0 HA CYS A 8 -6.464 -3.572 -2.767 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -4.153 -3.799 -2.480 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -4.661 -3.338 -0.867 1.00 1.00 H new ATOM 0 HG CYS A 8 -2.629 -5.295 -0.621 1.00 1.00 H new ATOM 119 N SER A 9 -5.981 -5.738 -3.896 1.00 1.00 N ATOM 120 CA SER A 9 -5.989 -6.929 -4.693 1.00 1.00 C ATOM 121 C SER A 9 -4.752 -6.836 -5.561 1.00 1.00 C ATOM 122 O SER A 9 -4.591 -5.865 -6.296 1.00 1.00 O ATOM 123 CB SER A 9 -7.266 -6.942 -5.522 1.00 1.00 C ATOM 124 OG SER A 9 -7.963 -8.169 -5.384 1.00 1.00 O ATOM 0 H SER A 9 -5.629 -4.920 -4.394 1.00 1.00 H new ATOM 0 HA SER A 9 -5.972 -7.849 -4.109 1.00 1.00 H new ATOM 0 HB2 SER A 9 -7.911 -6.119 -5.212 1.00 1.00 H new ATOM 0 HB3 SER A 9 -7.021 -6.777 -6.571 1.00 1.00 H new ATOM 0 HG SER A 9 -8.779 -8.145 -5.927 1.00 1.00 H new ATOM 130 N GLY A 10 -3.892 -7.837 -5.524 1.00 1.00 N ATOM 131 CA GLY A 10 -2.660 -7.730 -6.277 1.00 1.00 C ATOM 132 C GLY A 10 -1.818 -6.562 -5.774 1.00 1.00 C ATOM 133 O GLY A 10 -2.305 -5.736 -5.003 1.00 1.00 O ATOM 0 H GLY A 10 -4.017 -8.703 -5.000 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.093 -8.657 -6.190 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.886 -7.593 -7.335 1.00 1.00 H new ATOM 137 N SER A 11 -0.568 -6.482 -6.204 1.00 1.00 N ATOM 138 CA SER A 11 0.326 -5.407 -5.763 1.00 1.00 C ATOM 139 C SER A 11 -0.111 -4.015 -6.265 1.00 1.00 C ATOM 140 O SER A 11 -0.186 -3.060 -5.486 1.00 1.00 O ATOM 141 CB SER A 11 1.766 -5.698 -6.214 1.00 1.00 C ATOM 142 OG SER A 11 1.841 -6.893 -6.975 1.00 1.00 O ATOM 0 H SER A 11 -0.145 -7.143 -6.856 1.00 1.00 H new ATOM 0 HA SER A 11 0.274 -5.383 -4.675 1.00 1.00 H new ATOM 0 HB2 SER A 11 2.138 -4.863 -6.808 1.00 1.00 H new ATOM 0 HB3 SER A 11 2.412 -5.781 -5.340 1.00 1.00 H new ATOM 0 HG SER A 11 2.769 -7.049 -7.248 1.00 1.00 H new ATOM 148 N PRO A 12 -0.405 -3.878 -7.571 1.00 1.00 N ATOM 149 CA PRO A 12 -0.787 -2.591 -8.180 1.00 1.00 C ATOM 150 C PRO A 12 -1.964 -1.884 -7.512 1.00 1.00 C ATOM 151 O PRO A 12 -1.982 -0.655 -7.428 1.00 1.00 O ATOM 152 CB PRO A 12 -1.178 -2.980 -9.596 1.00 1.00 C ATOM 153 CG PRO A 12 -0.353 -4.186 -9.865 1.00 1.00 C ATOM 154 CD PRO A 12 -0.360 -4.953 -8.574 1.00 1.00 C ATOM 0 HA PRO A 12 0.034 -1.880 -8.093 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -2.243 -3.197 -9.673 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -0.964 -2.181 -10.305 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -0.772 -4.778 -10.679 1.00 1.00 H new ATOM 0 HG3 PRO A 12 0.661 -3.914 -10.158 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -1.222 -5.615 -8.499 1.00 1.00 H new ATOM 0 HD3 PRO A 12 0.529 -5.574 -8.465 1.00 1.00 H new ATOM 162 N GLN A 13 -2.958 -2.639 -7.057 1.00 1.00 N ATOM 163 CA GLN A 13 -4.119 -2.026 -6.417 1.00 1.00 C ATOM 164 C GLN A 13 -3.700 -1.250 -5.175 1.00 1.00 C ATOM 165 O GLN A 13 -4.273 -0.207 -4.876 1.00 1.00 O ATOM 166 CB GLN A 13 -5.166 -3.071 -6.066 1.00 1.00 C ATOM 167 CG GLN A 13 -5.854 -3.675 -7.284 1.00 1.00 C ATOM 168 CD GLN A 13 -6.868 -2.738 -7.915 1.00 1.00 C ATOM 169 OE1 GLN A 13 -7.702 -2.151 -7.225 1.00 1.00 O ATOM 170 NE2 GLN A 13 -6.802 -2.595 -9.234 1.00 1.00 N ATOM 0 H GLN A 13 -2.986 -3.657 -7.117 1.00 1.00 H new ATOM 0 HA GLN A 13 -4.564 -1.329 -7.127 1.00 1.00 H new ATOM 0 HB2 GLN A 13 -4.694 -3.869 -5.493 1.00 1.00 H new ATOM 0 HB3 GLN A 13 -5.919 -2.617 -5.421 1.00 1.00 H new ATOM 0 HG2 GLN A 13 -5.101 -3.940 -8.026 1.00 1.00 H new ATOM 0 HG3 GLN A 13 -6.353 -4.599 -6.992 1.00 1.00 H new ATOM 0 HE21 GLN A 13 -6.095 -3.101 -9.767 1.00 1.00 H new ATOM 0 HE22 GLN A 13 -7.459 -1.979 -9.714 1.00 1.00 H new ATOM 179 N CYS A 14 -2.706 -1.766 -4.445 1.00 1.00 N ATOM 180 CA CYS A 14 -2.194 -1.066 -3.265 1.00 1.00 C ATOM 181 C CYS A 14 -1.309 0.102 -3.712 1.00 1.00 C ATOM 182 O CYS A 14 -1.119 1.072 -2.972 1.00 1.00 O ATOM 183 CB CYS A 14 -1.422 -2.011 -2.332 1.00 1.00 C ATOM 184 SG CYS A 14 -2.217 -2.261 -0.704 1.00 1.00 S ATOM 0 H CYS A 14 -2.246 -2.654 -4.647 1.00 1.00 H new ATOM 0 HA CYS A 14 -3.041 -0.682 -2.697 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -1.310 -2.978 -2.823 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -0.419 -1.614 -2.178 1.00 1.00 H new ATOM 189 N LEU A 15 -0.772 0.006 -4.929 1.00 1.00 N ATOM 190 CA LEU A 15 0.039 1.075 -5.486 1.00 1.00 C ATOM 191 C LEU A 15 -0.789 2.361 -5.619 1.00 1.00 C ATOM 192 O LEU A 15 -0.253 3.462 -5.493 1.00 1.00 O ATOM 193 CB LEU A 15 0.605 0.660 -6.856 1.00 1.00 C ATOM 194 CG LEU A 15 2.128 0.512 -6.929 1.00 1.00 C ATOM 195 CD1 LEU A 15 2.572 0.290 -8.367 1.00 1.00 C ATOM 196 CD2 LEU A 15 2.818 1.737 -6.344 1.00 1.00 C ATOM 0 H LEU A 15 -0.887 -0.801 -5.542 1.00 1.00 H new ATOM 0 HA LEU A 15 0.872 1.266 -4.809 1.00 1.00 H new ATOM 0 HB2 LEU A 15 0.152 -0.289 -7.143 1.00 1.00 H new ATOM 0 HB3 LEU A 15 0.294 1.398 -7.595 1.00 1.00 H new ATOM 0 HG LEU A 15 2.415 -0.358 -6.338 1.00 1.00 H new ATOM 0 HD11 LEU A 15 3.657 0.187 -8.401 1.00 1.00 H new ATOM 0 HD12 LEU A 15 2.109 -0.617 -8.755 1.00 1.00 H new ATOM 0 HD13 LEU A 15 2.269 1.141 -8.977 1.00 1.00 H new ATOM 0 HD21 LEU A 15 3.899 1.610 -6.406 1.00 1.00 H new ATOM 0 HD22 LEU A 15 2.524 2.623 -6.906 1.00 1.00 H new ATOM 0 HD23 LEU A 15 2.526 1.855 -5.301 1.00 1.00 H new ATOM 208 N LYS A 16 -2.098 2.219 -5.877 1.00 1.00 N ATOM 209 CA LYS A 16 -2.963 3.391 -6.041 1.00 1.00 C ATOM 210 C LYS A 16 -3.105 4.177 -4.738 1.00 1.00 C ATOM 211 O LYS A 16 -2.858 5.384 -4.720 1.00 1.00 O ATOM 212 CB LYS A 16 -4.341 2.977 -6.579 1.00 1.00 C ATOM 213 CG LYS A 16 -4.621 3.501 -7.985 1.00 1.00 C ATOM 214 CD LYS A 16 -6.097 3.400 -8.342 1.00 1.00 C ATOM 215 CE LYS A 16 -6.426 4.216 -9.584 1.00 1.00 C ATOM 216 NZ LYS A 16 -7.894 4.313 -9.813 1.00 1.00 N ATOM 0 H LYS A 16 -2.571 1.321 -5.975 1.00 1.00 H new ATOM 0 HA LYS A 16 -2.489 4.049 -6.769 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -4.410 1.889 -6.583 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -5.113 3.343 -5.902 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -4.300 4.540 -8.056 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -4.033 2.935 -8.708 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -6.361 2.356 -8.510 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -6.700 3.750 -7.504 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -6.008 5.217 -9.482 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -5.952 3.760 -10.454 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -8.075 4.876 -10.668 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -8.290 3.359 -9.936 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -8.343 4.771 -8.995 1.00 1.00 H new ATOM 230 N PRO A 17 -3.507 3.528 -3.630 1.00 1.00 N ATOM 231 CA PRO A 17 -3.611 4.221 -2.335 1.00 1.00 C ATOM 232 C PRO A 17 -2.289 4.901 -1.936 1.00 1.00 C ATOM 233 O PRO A 17 -2.274 6.047 -1.455 1.00 1.00 O ATOM 234 CB PRO A 17 -3.964 3.073 -1.373 1.00 1.00 C ATOM 235 CG PRO A 17 -4.706 2.106 -2.233 1.00 1.00 C ATOM 236 CD PRO A 17 -4.018 2.139 -3.563 1.00 1.00 C ATOM 0 HA PRO A 17 -4.342 5.030 -2.340 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.070 2.622 -0.943 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -4.577 3.421 -0.542 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -4.684 1.104 -1.805 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.754 2.389 -2.327 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.212 1.408 -3.620 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.705 1.920 -4.380 1.00 1.00 H new ATOM 244 N CYS A 18 -1.170 4.229 -2.201 1.00 1.00 N ATOM 245 CA CYS A 18 0.134 4.795 -1.868 1.00 1.00 C ATOM 246 C CYS A 18 0.524 5.882 -2.876 1.00 1.00 C ATOM 247 O CYS A 18 1.307 6.778 -2.558 1.00 1.00 O ATOM 248 CB CYS A 18 1.208 3.701 -1.798 1.00 1.00 C ATOM 249 SG CYS A 18 2.389 3.892 -0.412 1.00 1.00 S ATOM 0 H CYS A 18 -1.139 3.308 -2.638 1.00 1.00 H new ATOM 0 HA CYS A 18 0.062 5.254 -0.882 1.00 1.00 H new ATOM 0 HB2 CYS A 18 0.717 2.732 -1.711 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.764 3.694 -2.735 1.00 1.00 H new ATOM 254 N LYS A 19 -0.024 5.802 -4.093 1.00 1.00 N ATOM 255 CA LYS A 19 0.260 6.802 -5.120 1.00 1.00 C ATOM 256 C LYS A 19 -0.221 8.173 -4.663 1.00 1.00 C ATOM 257 O LYS A 19 0.479 9.174 -4.818 1.00 1.00 O ATOM 258 CB LYS A 19 -0.411 6.432 -6.449 1.00 1.00 C ATOM 259 CG LYS A 19 -0.137 7.432 -7.566 1.00 1.00 C ATOM 260 CD LYS A 19 -0.973 7.135 -8.804 1.00 1.00 C ATOM 261 CE LYS A 19 -0.860 8.254 -9.831 1.00 1.00 C ATOM 262 NZ LYS A 19 -1.162 7.782 -11.213 1.00 1.00 N ATOM 0 H LYS A 19 -0.661 5.061 -4.387 1.00 1.00 H new ATOM 0 HA LYS A 19 1.338 6.831 -5.275 1.00 1.00 H new ATOM 0 HB2 LYS A 19 -0.064 5.447 -6.761 1.00 1.00 H new ATOM 0 HB3 LYS A 19 -1.487 6.357 -6.295 1.00 1.00 H new ATOM 0 HG2 LYS A 19 -0.354 8.440 -7.213 1.00 1.00 H new ATOM 0 HG3 LYS A 19 0.921 7.406 -7.826 1.00 1.00 H new ATOM 0 HD2 LYS A 19 -0.646 6.196 -9.249 1.00 1.00 H new ATOM 0 HD3 LYS A 19 -2.017 7.005 -8.518 1.00 1.00 H new ATOM 0 HE2 LYS A 19 -1.545 9.059 -9.566 1.00 1.00 H new ATOM 0 HE3 LYS A 19 0.147 8.670 -9.803 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 -1.073 8.576 -11.878 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 -0.492 7.032 -11.478 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 -2.132 7.408 -11.248 1.00 1.00 H new ATOM 276 N ASP A 20 -1.427 8.210 -4.101 1.00 1.00 N ATOM 277 CA ASP A 20 -1.999 9.455 -3.605 1.00 1.00 C ATOM 278 C ASP A 20 -1.314 9.882 -2.308 1.00 1.00 C ATOM 279 O ASP A 20 -1.346 11.058 -1.946 1.00 1.00 O ATOM 280 CB ASP A 20 -3.507 9.313 -3.383 1.00 1.00 C ATOM 281 CG ASP A 20 -4.258 10.598 -3.686 1.00 1.00 C ATOM 282 OD1 ASP A 20 -4.675 10.782 -4.849 1.00 1.00 O ATOM 283 OD2 ASP A 20 -4.429 11.420 -2.760 1.00 1.00 O ATOM 0 H ASP A 20 -2.025 7.392 -3.979 1.00 1.00 H new ATOM 0 HA ASP A 20 -1.833 10.225 -4.359 1.00 1.00 H new ATOM 0 HB2 ASP A 20 -3.891 8.513 -4.015 1.00 1.00 H new ATOM 0 HB3 ASP A 20 -3.694 9.021 -2.350 1.00 1.00 H new ATOM 288 N ALA A 21 -0.690 8.928 -1.607 1.00 1.00 N ATOM 289 CA ALA A 21 0.005 9.254 -0.361 1.00 1.00 C ATOM 290 C ALA A 21 1.372 9.919 -0.610 1.00 1.00 C ATOM 291 O ALA A 21 2.020 10.372 0.333 1.00 1.00 O ATOM 292 CB ALA A 21 0.182 8.001 0.482 1.00 1.00 C ATOM 0 H ALA A 21 -0.653 7.945 -1.875 1.00 1.00 H new ATOM 0 HA ALA A 21 -0.614 9.973 0.175 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.700 8.255 1.407 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.795 7.580 0.718 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.768 7.269 -0.073 1.00 1.00 H new ATOM 298 N GLY A 22 1.806 9.985 -1.871 1.00 1.00 N ATOM 299 CA GLY A 22 3.073 10.636 -2.192 1.00 1.00 C ATOM 300 C GLY A 22 4.311 9.854 -1.771 1.00 1.00 C ATOM 301 O GLY A 22 5.401 10.422 -1.687 1.00 1.00 O ATOM 0 H GLY A 22 1.306 9.602 -2.673 1.00 1.00 H new ATOM 0 HA2 GLY A 22 3.116 10.808 -3.267 1.00 1.00 H new ATOM 0 HA3 GLY A 22 3.096 11.614 -1.712 1.00 1.00 H new ATOM 305 N MET A 23 4.157 8.561 -1.503 1.00 1.00 N ATOM 306 CA MET A 23 5.291 7.727 -1.095 1.00 1.00 C ATOM 307 C MET A 23 5.729 6.802 -2.234 1.00 1.00 C ATOM 308 O MET A 23 5.182 6.866 -3.335 1.00 1.00 O ATOM 309 CB MET A 23 4.926 6.909 0.145 1.00 1.00 C ATOM 310 CG MET A 23 4.641 7.763 1.371 1.00 1.00 C ATOM 311 SD MET A 23 6.013 8.858 1.792 1.00 1.00 S ATOM 312 CE MET A 23 5.128 10.310 2.358 1.00 1.00 C ATOM 0 H MET A 23 3.266 8.067 -1.559 1.00 1.00 H new ATOM 0 HA MET A 23 6.127 8.383 -0.851 1.00 1.00 H new ATOM 0 HB2 MET A 23 4.049 6.300 -0.076 1.00 1.00 H new ATOM 0 HB3 MET A 23 5.742 6.223 0.371 1.00 1.00 H new ATOM 0 HG2 MET A 23 3.747 8.360 1.193 1.00 1.00 H new ATOM 0 HG3 MET A 23 4.427 7.113 2.219 1.00 1.00 H new ATOM 0 HE1 MET A 23 5.842 11.079 2.654 1.00 1.00 H new ATOM 0 HE2 MET A 23 4.499 10.690 1.553 1.00 1.00 H new ATOM 0 HE3 MET A 23 4.504 10.046 3.212 1.00 1.00 H new ATOM 322 N ARG A 24 6.723 5.947 -1.970 1.00 1.00 N ATOM 323 CA ARG A 24 7.221 5.021 -2.989 1.00 1.00 C ATOM 324 C ARG A 24 7.205 3.567 -2.491 1.00 1.00 C ATOM 325 O ARG A 24 7.339 3.310 -1.297 1.00 1.00 O ATOM 326 CB ARG A 24 8.653 5.397 -3.396 1.00 1.00 C ATOM 327 CG ARG A 24 8.792 6.797 -3.982 1.00 1.00 C ATOM 328 CD ARG A 24 10.203 7.042 -4.506 1.00 1.00 C ATOM 329 NE ARG A 24 10.430 8.443 -4.871 1.00 1.00 N ATOM 330 CZ ARG A 24 11.525 8.888 -5.492 1.00 1.00 C ATOM 331 NH1 ARG A 24 12.499 8.048 -5.831 1.00 1.00 N ATOM 332 NH2 ARG A 24 11.647 10.178 -5.777 1.00 1.00 N ATOM 0 H ARG A 24 7.194 5.878 -1.068 1.00 1.00 H new ATOM 0 HA ARG A 24 6.557 5.099 -3.850 1.00 1.00 H new ATOM 0 HB2 ARG A 24 9.300 5.316 -2.522 1.00 1.00 H new ATOM 0 HB3 ARG A 24 9.012 4.673 -4.127 1.00 1.00 H new ATOM 0 HG2 ARG A 24 8.074 6.927 -4.791 1.00 1.00 H new ATOM 0 HG3 ARG A 24 8.551 7.538 -3.220 1.00 1.00 H new ATOM 0 HD2 ARG A 24 10.926 6.746 -3.746 1.00 1.00 H new ATOM 0 HD3 ARG A 24 10.379 6.410 -5.376 1.00 1.00 H new ATOM 0 HE ARG A 24 9.705 9.121 -4.636 1.00 1.00 H new ATOM 0 HH11 ARG A 24 12.413 7.054 -5.617 1.00 1.00 H new ATOM 0 HH12 ARG A 24 13.332 8.397 -6.305 1.00 1.00 H new ATOM 0 HH21 ARG A 24 10.905 10.829 -5.522 1.00 1.00 H new ATOM 0 HH22 ARG A 24 12.483 10.519 -6.251 1.00 1.00 H new ATOM 346 N PHE A 25 7.061 2.628 -3.432 1.00 1.00 N ATOM 347 CA PHE A 25 7.045 1.187 -3.132 1.00 1.00 C ATOM 348 C PHE A 25 5.972 0.800 -2.101 1.00 1.00 C ATOM 349 O PHE A 25 5.564 1.613 -1.269 1.00 1.00 O ATOM 350 CB PHE A 25 8.424 0.736 -2.640 1.00 1.00 C ATOM 351 CG PHE A 25 9.540 1.016 -3.614 1.00 1.00 C ATOM 352 CD1 PHE A 25 9.860 0.101 -4.606 1.00 1.00 C ATOM 353 CD2 PHE A 25 10.271 2.192 -3.534 1.00 1.00 C ATOM 354 CE1 PHE A 25 10.885 0.355 -5.500 1.00 1.00 C ATOM 355 CE2 PHE A 25 11.297 2.451 -4.426 1.00 1.00 C ATOM 356 CZ PHE A 25 11.604 1.531 -5.410 1.00 1.00 C ATOM 0 H PHE A 25 6.952 2.842 -4.423 1.00 1.00 H new ATOM 0 HA PHE A 25 6.794 0.676 -4.062 1.00 1.00 H new ATOM 0 HB2 PHE A 25 8.644 1.236 -1.697 1.00 1.00 H new ATOM 0 HB3 PHE A 25 8.394 -0.334 -2.434 1.00 1.00 H new ATOM 0 HD1 PHE A 25 9.302 -0.821 -4.682 1.00 1.00 H new ATOM 0 HD2 PHE A 25 10.037 2.914 -2.766 1.00 1.00 H new ATOM 0 HE1 PHE A 25 11.123 -0.366 -6.268 1.00 1.00 H new ATOM 0 HE2 PHE A 25 11.857 3.371 -4.353 1.00 1.00 H new ATOM 0 HZ PHE A 25 12.404 1.731 -6.107 1.00 1.00 H new ATOM 460 N LYS A 32 -5.018 -5.705 4.405 1.00 1.00 N ATOM 461 CA LYS A 32 -4.199 -4.525 4.725 1.00 1.00 C ATOM 462 C LYS A 32 -3.225 -4.169 3.589 1.00 1.00 C ATOM 463 O LYS A 32 -2.949 -4.991 2.715 1.00 1.00 O ATOM 464 CB LYS A 32 -3.430 -4.747 6.031 1.00 1.00 C ATOM 465 CG LYS A 32 -4.176 -4.266 7.269 1.00 1.00 C ATOM 466 CD LYS A 32 -3.866 -5.134 8.480 1.00 1.00 C ATOM 467 CE LYS A 32 -4.885 -4.931 9.592 1.00 1.00 C ATOM 468 NZ LYS A 32 -5.169 -6.197 10.326 1.00 1.00 N ATOM 0 HA LYS A 32 -4.880 -3.683 4.847 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -3.213 -5.810 6.138 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.472 -4.230 5.971 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -3.902 -3.233 7.481 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -5.249 -4.278 7.076 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -3.855 -6.183 8.183 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -2.869 -4.898 8.852 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -4.514 -4.182 10.291 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -5.811 -4.542 9.169 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -5.868 -6.015 11.075 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -5.547 -6.905 9.664 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -4.291 -6.556 10.752 1.00 1.00 H new ATOM 482 N CYS A 33 -2.711 -2.931 3.617 1.00 1.00 N ATOM 483 CA CYS A 33 -1.769 -2.443 2.594 1.00 1.00 C ATOM 484 C CYS A 33 -0.356 -2.289 3.171 1.00 1.00 C ATOM 485 O CYS A 33 -0.166 -2.288 4.387 1.00 1.00 O ATOM 486 CB CYS A 33 -2.163 -1.046 2.128 1.00 1.00 C ATOM 487 SG CYS A 33 -1.660 -0.648 0.409 1.00 1.00 S ATOM 0 H CYS A 33 -2.932 -2.245 4.339 1.00 1.00 H new ATOM 0 HA CYS A 33 -1.794 -3.171 1.783 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -3.245 -0.941 2.210 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.719 -0.313 2.802 1.00 1.00 H new ATOM 492 N HIS A 34 0.628 -2.158 2.283 1.00 1.00 N ATOM 493 CA HIS A 34 2.011 -1.927 2.690 1.00 1.00 C ATOM 494 C HIS A 34 2.570 -0.684 1.974 1.00 1.00 C ATOM 495 O HIS A 34 2.577 -0.634 0.744 1.00 1.00 O ATOM 496 CB HIS A 34 2.873 -3.158 2.380 1.00 1.00 C ATOM 497 CG HIS A 34 3.549 -3.742 3.585 1.00 1.00 C ATOM 498 ND1 HIS A 34 4.107 -5.004 3.599 1.00 1.00 N ATOM 499 CD2 HIS A 34 3.762 -3.228 4.822 1.00 1.00 C ATOM 500 CE1 HIS A 34 4.631 -5.243 4.789 1.00 1.00 C ATOM 501 NE2 HIS A 34 4.436 -4.181 5.548 1.00 1.00 N ATOM 0 H HIS A 34 0.491 -2.208 1.273 1.00 1.00 H new ATOM 0 HA HIS A 34 2.036 -1.753 3.766 1.00 1.00 H new ATOM 0 HB2 HIS A 34 2.247 -3.922 1.920 1.00 1.00 H new ATOM 0 HB3 HIS A 34 3.631 -2.884 1.647 1.00 1.00 H new ATOM 0 HD2 HIS A 34 3.459 -2.252 5.171 1.00 1.00 H new ATOM 0 HE1 HIS A 34 5.133 -6.151 5.089 1.00 1.00 H new ATOM 0 HE2 HIS A 34 4.737 -4.083 6.518 1.00 1.00 H new ATOM 509 N CYS A 35 3.041 0.315 2.731 1.00 1.00 N ATOM 510 CA CYS A 35 3.611 1.526 2.120 1.00 1.00 C ATOM 511 C CYS A 35 5.048 1.751 2.613 1.00 1.00 C ATOM 512 O CYS A 35 5.363 1.442 3.763 1.00 1.00 O ATOM 513 CB CYS A 35 2.769 2.773 2.417 1.00 1.00 C ATOM 514 SG CYS A 35 1.439 3.079 1.197 1.00 1.00 S ATOM 0 H CYS A 35 3.040 0.312 3.751 1.00 1.00 H new ATOM 0 HA CYS A 35 3.612 1.368 1.042 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.324 2.671 3.407 1.00 1.00 H new ATOM 0 HB3 CYS A 35 3.425 3.643 2.450 1.00 1.00 H new ATOM 519 N THR A 36 5.922 2.287 1.753 1.00 1.00 N ATOM 520 CA THR A 36 7.315 2.538 2.148 1.00 1.00 C ATOM 521 C THR A 36 7.716 4.012 1.956 1.00 1.00 C ATOM 522 O THR A 36 7.918 4.456 0.826 1.00 1.00 O ATOM 523 CB THR A 36 8.292 1.657 1.345 1.00 1.00 C ATOM 524 OG1 THR A 36 7.870 0.288 1.393 1.00 1.00 O ATOM 525 CG2 THR A 36 9.707 1.774 1.892 1.00 1.00 C ATOM 0 H THR A 36 5.696 2.552 0.794 1.00 1.00 H new ATOM 0 HA THR A 36 7.377 2.289 3.207 1.00 1.00 H new ATOM 0 HB THR A 36 8.290 2.004 0.312 1.00 1.00 H new ATOM 0 HG1 THR A 36 8.495 -0.265 0.879 1.00 1.00 H new ATOM 0 HG21 THR A 36 10.376 1.143 1.308 1.00 1.00 H new ATOM 0 HG22 THR A 36 10.038 2.811 1.827 1.00 1.00 H new ATOM 0 HG23 THR A 36 9.722 1.453 2.933 1.00 1.00 H new ATOM 533 N PRO A 37 7.843 4.793 3.056 1.00 1.00 N ATOM 534 CA PRO A 37 8.232 6.208 2.980 1.00 1.00 C ATOM 535 C PRO A 37 9.731 6.402 2.702 1.00 1.00 C ATOM 536 O PRO A 37 10.541 5.533 3.025 1.00 1.00 O ATOM 537 CB PRO A 37 7.872 6.745 4.362 1.00 1.00 C ATOM 538 CG PRO A 37 8.030 5.572 5.265 1.00 1.00 C ATOM 539 CD PRO A 37 7.620 4.368 4.456 1.00 1.00 C ATOM 0 HA PRO A 37 7.730 6.720 2.159 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.530 7.564 4.654 1.00 1.00 H new ATOM 0 HB3 PRO A 37 6.853 7.131 4.386 1.00 1.00 H new ATOM 0 HG2 PRO A 37 9.061 5.479 5.608 1.00 1.00 H new ATOM 0 HG3 PRO A 37 7.407 5.676 6.153 1.00 1.00 H new ATOM 0 HD2 PRO A 37 8.219 3.493 4.709 1.00 1.00 H new ATOM 0 HD3 PRO A 37 6.578 4.103 4.633 1.00 1.00 H new