USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 170 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ -166:sc=-0.000409 (180deg=-0.143) USER MOD Single : A 7 ASN : amide:sc= -0.711 K(o=-0.71,f=-2.1) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 14 GLN : amide:sc= -0.342 X(o=-0.34,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.0827 X(o=-0.083,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.802 K(o=-0.8,f=-4.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.206 14.268 -5.086 1.00 0.00 N ATOM 2 CA ARG A 1 1.449 13.014 -4.840 1.00 0.00 C ATOM 3 C ARG A 1 -0.005 13.150 -5.286 1.00 0.00 C ATOM 4 O ARG A 1 -0.845 13.652 -4.538 1.00 0.00 O ATOM 5 CB ARG A 1 1.513 12.693 -3.345 1.00 0.00 C ATOM 6 CG ARG A 1 2.872 12.188 -2.887 1.00 0.00 C ATOM 7 CD ARG A 1 2.980 12.176 -1.371 1.00 0.00 C ATOM 8 NE ARG A 1 4.292 11.724 -0.919 1.00 0.00 N ATOM 9 CZ ARG A 1 4.777 11.967 0.293 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.057 12.652 1.172 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.980 11.524 0.629 1.00 0.00 N ATOM 0 H1 ARG A 1 3.225 14.081 -5.001 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.997 14.617 -6.043 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.926 14.985 -4.387 1.00 0.00 H new ATOM 0 HA ARG A 1 1.896 12.206 -5.419 1.00 0.00 H new ATOM 0 HB2 ARG A 1 1.258 13.589 -2.779 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.758 11.942 -3.111 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.036 11.182 -3.272 1.00 0.00 H new ATOM 0 HG3 ARG A 1 3.656 12.821 -3.304 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.790 13.178 -0.986 1.00 0.00 H new ATOM 0 HD3 ARG A 1 2.210 11.524 -0.958 1.00 0.00 H new ATOM 0 HE ARG A 1 4.869 11.192 -1.571 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.130 12.993 0.917 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.431 12.838 2.103 1.00 0.00 H new ATOM 0 HH21 ARG A 1 6.535 10.995 -0.044 1.00 0.00 H new ATOM 0 HH22 ARG A 1 6.351 11.712 1.560 1.00 0.00 H new ATOM 27 N PRO A 2 -0.325 12.703 -6.512 1.00 0.00 N ATOM 28 CA PRO A 2 -1.689 12.780 -7.045 1.00 0.00 C ATOM 29 C PRO A 2 -2.672 11.947 -6.231 1.00 0.00 C ATOM 30 O PRO A 2 -2.270 11.141 -5.392 1.00 0.00 O ATOM 31 CB PRO A 2 -1.560 12.221 -8.467 1.00 0.00 C ATOM 32 CG PRO A 2 -0.305 11.417 -8.455 1.00 0.00 C ATOM 33 CD PRO A 2 0.609 12.089 -7.471 1.00 0.00 C ATOM 0 HA PRO A 2 -2.079 13.797 -7.014 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.420 11.605 -8.728 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.507 13.023 -9.203 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.505 10.387 -8.161 1.00 0.00 H new ATOM 0 HG3 PRO A 2 0.146 11.384 -9.447 1.00 0.00 H new ATOM 0 HD2 PRO A 2 1.273 11.374 -6.985 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.241 12.835 -7.953 1.00 0.00 H new ATOM 41 N GLU A 3 -3.963 12.148 -6.478 1.00 0.00 N ATOM 42 CA GLU A 3 -5.000 11.415 -5.762 1.00 0.00 C ATOM 43 C GLU A 3 -5.482 10.215 -6.569 1.00 0.00 C ATOM 44 O GLU A 3 -5.855 9.187 -6.004 1.00 0.00 O ATOM 45 CB GLU A 3 -6.177 12.337 -5.441 1.00 0.00 C ATOM 46 CG GLU A 3 -6.469 12.451 -3.953 1.00 0.00 C ATOM 47 CD GLU A 3 -6.923 11.137 -3.345 1.00 0.00 C ATOM 48 OE1 GLU A 3 -7.990 10.632 -3.753 1.00 0.00 O ATOM 49 OE2 GLU A 3 -6.211 10.614 -2.462 1.00 0.00 O ATOM 0 H GLU A 3 -4.315 12.812 -7.168 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.569 11.049 -4.830 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.970 13.330 -5.840 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.067 11.968 -5.951 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.573 12.796 -3.436 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.239 13.206 -3.794 1.00 0.00 H new ATOM 56 N CYS A 4 -5.469 10.349 -7.891 1.00 0.00 N ATOM 57 CA CYS A 4 -5.905 9.268 -8.768 1.00 0.00 C ATOM 58 C CYS A 4 -5.115 9.267 -10.074 1.00 0.00 C ATOM 59 O CYS A 4 -4.307 10.162 -10.325 1.00 0.00 O ATOM 60 CB CYS A 4 -7.410 9.380 -9.052 1.00 0.00 C ATOM 61 SG CYS A 4 -7.865 10.592 -10.341 1.00 0.00 S ATOM 0 H CYS A 4 -5.163 11.192 -8.377 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.715 8.324 -8.258 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.782 8.400 -9.349 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.920 9.648 -8.127 1.00 0.00 H new ATOM 66 N VAL A 5 -5.359 8.260 -10.904 1.00 0.00 N ATOM 67 CA VAL A 5 -4.678 8.142 -12.188 1.00 0.00 C ATOM 68 C VAL A 5 -5.677 7.902 -13.315 1.00 0.00 C ATOM 69 O VAL A 5 -5.889 8.768 -14.163 1.00 0.00 O ATOM 70 CB VAL A 5 -3.646 6.997 -12.180 1.00 0.00 C ATOM 71 CG1 VAL A 5 -2.920 6.923 -13.514 1.00 0.00 C ATOM 72 CG2 VAL A 5 -2.658 7.175 -11.036 1.00 0.00 C ATOM 0 H VAL A 5 -6.025 7.512 -10.710 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.157 9.085 -12.357 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.176 6.057 -12.028 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.196 6.109 -13.489 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.641 6.743 -14.311 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.402 7.864 -13.699 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.938 6.357 -11.047 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.133 8.123 -11.153 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.195 7.173 -10.088 1.00 0.00 H new ATOM 82 N LEU A 6 -6.288 6.721 -13.318 1.00 0.00 N ATOM 83 CA LEU A 6 -7.261 6.366 -14.339 1.00 0.00 C ATOM 84 C LEU A 6 -8.682 6.642 -13.862 1.00 0.00 C ATOM 85 O LEU A 6 -8.988 6.504 -12.678 1.00 0.00 O ATOM 86 CB LEU A 6 -7.112 4.889 -14.688 1.00 0.00 C ATOM 87 CG LEU A 6 -7.242 4.547 -16.148 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.244 5.358 -16.930 1.00 0.00 C ATOM 89 CD2 LEU A 6 -7.001 3.067 -16.336 1.00 0.00 C ATOM 0 H LEU A 6 -6.124 5.994 -12.622 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.075 6.977 -15.222 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.137 4.549 -14.339 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.863 4.326 -14.134 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.244 4.782 -16.507 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.330 5.117 -17.990 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.442 6.420 -16.782 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.236 5.125 -16.586 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.094 2.814 -17.392 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.999 2.815 -15.990 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.736 2.503 -15.762 1.00 0.00 H new ATOM 101 N ASN A 7 -9.552 7.019 -14.793 1.00 0.00 N ATOM 102 CA ASN A 7 -10.940 7.297 -14.464 1.00 0.00 C ATOM 103 C ASN A 7 -11.574 6.078 -13.807 1.00 0.00 C ATOM 104 O ASN A 7 -12.426 6.200 -12.926 1.00 0.00 O ATOM 105 CB ASN A 7 -11.715 7.677 -15.726 1.00 0.00 C ATOM 106 CG ASN A 7 -11.345 9.054 -16.238 1.00 0.00 C ATOM 107 OD1 ASN A 7 -10.166 9.386 -16.363 1.00 0.00 O ATOM 108 ND2 ASN A 7 -12.353 9.863 -16.539 1.00 0.00 N ATOM 0 H ASN A 7 -9.318 7.138 -15.779 1.00 0.00 H new ATOM 0 HA ASN A 7 -10.976 8.133 -13.766 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.521 6.939 -16.504 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -12.784 7.646 -15.516 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -12.166 10.802 -16.890 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -13.315 9.545 -16.420 1.00 0.00 H new ATOM 115 N SER A 8 -11.137 4.898 -14.236 1.00 0.00 N ATOM 116 CA SER A 8 -11.645 3.648 -13.689 1.00 0.00 C ATOM 117 C SER A 8 -11.400 3.577 -12.184 1.00 0.00 C ATOM 118 O SER A 8 -12.039 2.794 -11.480 1.00 0.00 O ATOM 119 CB SER A 8 -10.981 2.457 -14.383 1.00 0.00 C ATOM 120 OG SER A 8 -9.720 2.166 -13.803 1.00 0.00 O ATOM 0 H SER A 8 -10.430 4.783 -14.963 1.00 0.00 H new ATOM 0 HA SER A 8 -12.720 3.610 -13.867 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.628 1.583 -14.311 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.855 2.674 -15.444 1.00 0.00 H new ATOM 0 HG SER A 8 -9.317 1.400 -14.263 1.00 0.00 H new ATOM 126 N ASP A 9 -10.474 4.402 -11.692 1.00 0.00 N ATOM 127 CA ASP A 9 -10.153 4.434 -10.273 1.00 0.00 C ATOM 128 C ASP A 9 -11.424 4.485 -9.429 1.00 0.00 C ATOM 129 O ASP A 9 -11.553 3.773 -8.434 1.00 0.00 O ATOM 130 CB ASP A 9 -9.274 5.645 -9.964 1.00 0.00 C ATOM 131 CG ASP A 9 -7.823 5.418 -10.338 1.00 0.00 C ATOM 132 OD1 ASP A 9 -7.568 4.677 -11.312 1.00 0.00 O ATOM 133 OD2 ASP A 9 -6.938 5.979 -9.657 1.00 0.00 O ATOM 0 H ASP A 9 -9.935 5.056 -12.260 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.611 3.522 -10.023 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.654 6.513 -10.503 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.340 5.876 -8.901 1.00 0.00 H new ATOM 138 N CYS A 10 -12.362 5.332 -9.844 1.00 0.00 N ATOM 139 CA CYS A 10 -13.627 5.484 -9.145 1.00 0.00 C ATOM 140 C CYS A 10 -14.764 4.939 -10.011 1.00 0.00 C ATOM 141 O CYS A 10 -14.519 4.394 -11.087 1.00 0.00 O ATOM 142 CB CYS A 10 -13.866 6.963 -8.826 1.00 0.00 C ATOM 143 SG CYS A 10 -12.353 7.934 -8.515 1.00 0.00 S ATOM 0 H CYS A 10 -12.265 5.926 -10.667 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.595 4.922 -8.211 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.407 7.416 -9.657 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -14.511 7.031 -7.950 1.00 0.00 H new ATOM 148 N PRO A 11 -16.024 5.075 -9.564 1.00 0.00 N ATOM 149 CA PRO A 11 -17.183 4.589 -10.321 1.00 0.00 C ATOM 150 C PRO A 11 -17.328 5.298 -11.663 1.00 0.00 C ATOM 151 O PRO A 11 -16.859 6.424 -11.834 1.00 0.00 O ATOM 152 CB PRO A 11 -18.376 4.913 -9.414 1.00 0.00 C ATOM 153 CG PRO A 11 -17.788 5.139 -8.063 1.00 0.00 C ATOM 154 CD PRO A 11 -16.424 5.709 -8.301 1.00 0.00 C ATOM 0 HA PRO A 11 -17.095 3.529 -10.560 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -18.909 5.797 -9.765 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -19.094 4.093 -9.399 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -18.402 5.825 -7.479 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -17.730 4.207 -7.501 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -16.448 6.796 -8.383 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -15.737 5.466 -7.491 1.00 0.00 H new ATOM 162 N SER A 12 -17.981 4.634 -12.614 1.00 0.00 N ATOM 163 CA SER A 12 -18.186 5.201 -13.943 1.00 0.00 C ATOM 164 C SER A 12 -18.688 6.639 -13.856 1.00 0.00 C ATOM 165 O SER A 12 -18.176 7.530 -14.533 1.00 0.00 O ATOM 166 CB SER A 12 -19.179 4.350 -14.736 1.00 0.00 C ATOM 167 OG SER A 12 -18.696 3.028 -14.903 1.00 0.00 O ATOM 0 H SER A 12 -18.377 3.702 -12.488 1.00 0.00 H new ATOM 0 HA SER A 12 -17.225 5.204 -14.458 1.00 0.00 H new ATOM 0 HB2 SER A 12 -20.138 4.328 -14.219 1.00 0.00 H new ATOM 0 HB3 SER A 12 -19.353 4.803 -15.712 1.00 0.00 H new ATOM 0 HG SER A 12 -19.349 2.503 -15.411 1.00 0.00 H new ATOM 173 N ASN A 13 -19.692 6.855 -13.016 1.00 0.00 N ATOM 174 CA ASN A 13 -20.267 8.180 -12.835 1.00 0.00 C ATOM 175 C ASN A 13 -19.184 9.202 -12.502 1.00 0.00 C ATOM 176 O ASN A 13 -19.260 10.359 -12.914 1.00 0.00 O ATOM 177 CB ASN A 13 -21.323 8.155 -11.729 1.00 0.00 C ATOM 178 CG ASN A 13 -22.691 7.757 -12.245 1.00 0.00 C ATOM 179 OD1 ASN A 13 -22.834 6.762 -12.954 1.00 0.00 O ATOM 180 ND2 ASN A 13 -23.706 8.535 -11.891 1.00 0.00 N ATOM 0 H ASN A 13 -20.125 6.127 -12.448 1.00 0.00 H new ATOM 0 HA ASN A 13 -20.742 8.474 -13.771 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -21.014 7.457 -10.951 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -21.385 9.140 -11.267 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -24.650 8.317 -12.209 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -23.542 9.351 -11.301 1.00 0.00 H new ATOM 187 N GLN A 14 -18.175 8.764 -11.755 1.00 0.00 N ATOM 188 CA GLN A 14 -17.075 9.638 -11.367 1.00 0.00 C ATOM 189 C GLN A 14 -15.959 9.596 -12.406 1.00 0.00 C ATOM 190 O GLN A 14 -15.981 8.775 -13.322 1.00 0.00 O ATOM 191 CB GLN A 14 -16.529 9.231 -9.997 1.00 0.00 C ATOM 192 CG GLN A 14 -17.592 9.177 -8.910 1.00 0.00 C ATOM 193 CD GLN A 14 -17.101 9.738 -7.590 1.00 0.00 C ATOM 194 OE1 GLN A 14 -16.971 10.952 -7.428 1.00 0.00 O ATOM 195 NE2 GLN A 14 -16.825 8.855 -6.638 1.00 0.00 N ATOM 0 H GLN A 14 -18.097 7.809 -11.407 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.456 10.658 -11.308 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -16.056 8.253 -10.080 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.753 9.936 -9.700 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -18.469 9.737 -9.235 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -17.909 8.144 -8.767 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -16.947 7.858 -6.816 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -16.491 9.173 -5.728 1.00 0.00 H new ATOM 204 N ALA A 15 -14.983 10.487 -12.258 1.00 0.00 N ATOM 205 CA ALA A 15 -13.862 10.549 -13.186 1.00 0.00 C ATOM 206 C ALA A 15 -12.591 11.018 -12.487 1.00 0.00 C ATOM 207 O ALA A 15 -12.583 11.244 -11.277 1.00 0.00 O ATOM 208 CB ALA A 15 -14.192 11.473 -14.348 1.00 0.00 C ATOM 0 H ALA A 15 -14.947 11.174 -11.505 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.686 9.543 -13.568 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.346 11.511 -15.034 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.070 11.097 -14.874 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.397 12.474 -13.970 1.00 0.00 H new ATOM 214 N CYS A 16 -11.522 11.167 -13.261 1.00 0.00 N ATOM 215 CA CYS A 16 -10.245 11.616 -12.722 1.00 0.00 C ATOM 216 C CYS A 16 -9.911 13.018 -13.225 1.00 0.00 C ATOM 217 O CYS A 16 -9.312 13.180 -14.288 1.00 0.00 O ATOM 218 CB CYS A 16 -9.129 10.643 -13.108 1.00 0.00 C ATOM 219 SG CYS A 16 -8.696 9.449 -11.800 1.00 0.00 S ATOM 0 H CYS A 16 -11.515 10.983 -14.264 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.327 11.645 -11.635 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.432 10.094 -14.000 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.239 11.214 -13.373 1.00 0.00 H new ATOM 224 N VAL A 17 -10.305 14.025 -12.454 1.00 0.00 N ATOM 225 CA VAL A 17 -10.049 15.412 -12.820 1.00 0.00 C ATOM 226 C VAL A 17 -8.886 15.979 -12.017 1.00 0.00 C ATOM 227 O VAL A 17 -8.900 15.956 -10.786 1.00 0.00 O ATOM 228 CB VAL A 17 -11.294 16.291 -12.595 1.00 0.00 C ATOM 229 CG1 VAL A 17 -11.069 17.689 -13.152 1.00 0.00 C ATOM 230 CG2 VAL A 17 -12.521 15.647 -13.224 1.00 0.00 C ATOM 0 H VAL A 17 -10.803 13.906 -11.572 1.00 0.00 H new ATOM 0 HA VAL A 17 -9.797 15.422 -13.880 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.468 16.378 -11.522 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -11.959 18.295 -12.984 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -10.217 18.148 -12.650 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -10.869 17.627 -14.222 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -13.391 16.281 -13.056 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -12.361 15.528 -14.296 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -12.691 14.670 -12.772 1.00 0.00 H new ATOM 240 N ASN A 18 -7.876 16.483 -12.720 1.00 0.00 N ATOM 241 CA ASN A 18 -6.702 17.049 -12.065 1.00 0.00 C ATOM 242 C ASN A 18 -6.149 16.079 -11.027 1.00 0.00 C ATOM 243 O ASN A 18 -6.038 16.407 -9.846 1.00 0.00 O ATOM 244 CB ASN A 18 -7.055 18.387 -11.410 1.00 0.00 C ATOM 245 CG ASN A 18 -6.457 19.566 -12.151 1.00 0.00 C ATOM 246 OD1 ASN A 18 -5.842 20.445 -11.548 1.00 0.00 O ATOM 247 ND2 ASN A 18 -6.634 19.589 -13.467 1.00 0.00 N ATOM 0 H ASN A 18 -7.847 16.511 -13.739 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.933 17.221 -12.819 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.139 18.496 -11.373 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.699 18.390 -10.380 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.253 20.357 -14.019 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.151 18.838 -13.925 1.00 0.00 H new ATOM 254 N GLN A 19 -5.804 14.876 -11.479 1.00 0.00 N ATOM 255 CA GLN A 19 -5.265 13.852 -10.601 1.00 0.00 C ATOM 256 C GLN A 19 -6.122 13.704 -9.345 1.00 0.00 C ATOM 257 O GLN A 19 -5.619 13.367 -8.273 1.00 0.00 O ATOM 258 CB GLN A 19 -3.828 14.195 -10.225 1.00 0.00 C ATOM 259 CG GLN A 19 -2.949 14.523 -11.421 1.00 0.00 C ATOM 260 CD GLN A 19 -2.130 13.336 -11.889 1.00 0.00 C ATOM 261 OE1 GLN A 19 -2.220 12.245 -11.325 1.00 0.00 O ATOM 262 NE2 GLN A 19 -1.324 13.543 -12.923 1.00 0.00 N ATOM 0 H GLN A 19 -5.890 14.590 -12.454 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.277 12.900 -11.132 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.833 15.046 -9.544 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.392 13.355 -9.684 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.575 14.873 -12.242 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.278 15.342 -11.160 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.281 14.464 -13.360 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.747 12.781 -13.281 1.00 0.00 H new ATOM 271 N LYS A 20 -7.419 13.958 -9.491 1.00 0.00 N ATOM 272 CA LYS A 20 -8.354 13.855 -8.375 1.00 0.00 C ATOM 273 C LYS A 20 -9.584 13.048 -8.775 1.00 0.00 C ATOM 274 O LYS A 20 -9.894 12.920 -9.956 1.00 0.00 O ATOM 275 CB LYS A 20 -8.778 15.248 -7.907 1.00 0.00 C ATOM 276 CG LYS A 20 -9.216 15.293 -6.453 1.00 0.00 C ATOM 277 CD LYS A 20 -9.006 16.673 -5.849 1.00 0.00 C ATOM 278 CE LYS A 20 -10.220 17.120 -5.049 1.00 0.00 C ATOM 279 NZ LYS A 20 -10.086 18.523 -4.569 1.00 0.00 N ATOM 0 H LYS A 20 -7.847 14.237 -10.374 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.850 13.342 -7.556 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.947 15.939 -8.049 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.596 15.600 -8.535 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.269 15.020 -6.381 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.655 14.555 -5.880 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.128 16.659 -5.203 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.807 17.393 -6.643 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.114 17.032 -5.667 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.356 16.456 -4.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.934 18.788 -4.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.248 18.602 -3.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.982 19.160 -5.384 1.00 0.00 H new ATOM 293 N CYS A 21 -10.282 12.509 -7.781 1.00 0.00 N ATOM 294 CA CYS A 21 -11.480 11.716 -8.034 1.00 0.00 C ATOM 295 C CYS A 21 -12.739 12.553 -7.832 1.00 0.00 C ATOM 296 O CYS A 21 -13.029 12.995 -6.721 1.00 0.00 O ATOM 297 CB CYS A 21 -11.513 10.494 -7.114 1.00 0.00 C ATOM 298 SG CYS A 21 -12.990 9.447 -7.321 1.00 0.00 S ATOM 0 H CYS A 21 -10.040 12.606 -6.795 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.451 11.380 -9.071 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.624 9.890 -7.297 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.462 10.831 -6.079 1.00 0.00 H new ATOM 303 N ARG A 22 -13.482 12.770 -8.914 1.00 0.00 N ATOM 304 CA ARG A 22 -14.708 13.557 -8.850 1.00 0.00 C ATOM 305 C ARG A 22 -15.505 13.434 -10.144 1.00 0.00 C ATOM 306 O ARG A 22 -15.000 12.934 -11.150 1.00 0.00 O ATOM 307 CB ARG A 22 -14.382 15.028 -8.580 1.00 0.00 C ATOM 308 CG ARG A 22 -13.076 15.491 -9.208 1.00 0.00 C ATOM 309 CD ARG A 22 -13.043 17.000 -9.380 1.00 0.00 C ATOM 310 NE ARG A 22 -13.408 17.699 -8.151 1.00 0.00 N ATOM 311 CZ ARG A 22 -13.268 19.009 -7.980 1.00 0.00 C ATOM 312 NH1 ARG A 22 -12.773 19.758 -8.955 1.00 0.00 N ATOM 313 NH2 ARG A 22 -13.626 19.572 -6.834 1.00 0.00 N ATOM 0 H ARG A 22 -13.257 12.413 -9.842 1.00 0.00 H new ATOM 0 HA ARG A 22 -15.314 13.168 -8.032 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -15.196 15.647 -8.958 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.334 15.188 -7.503 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -12.240 15.177 -8.583 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -12.947 15.011 -10.178 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -12.044 17.308 -9.689 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.727 17.289 -10.178 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.792 17.151 -7.381 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.499 19.329 -9.839 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.666 20.764 -8.822 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.009 18.999 -6.082 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -13.518 20.578 -6.704 1.00 0.00 H new ATOM 327 N ASP A 23 -16.753 13.891 -10.111 1.00 0.00 N ATOM 328 CA ASP A 23 -17.619 13.834 -11.282 1.00 0.00 C ATOM 329 C ASP A 23 -16.912 14.404 -12.510 1.00 0.00 C ATOM 330 O ASP A 23 -16.218 15.417 -12.422 1.00 0.00 O ATOM 331 CB ASP A 23 -18.915 14.608 -11.020 1.00 0.00 C ATOM 332 CG ASP A 23 -19.914 14.466 -12.151 1.00 0.00 C ATOM 333 OD1 ASP A 23 -19.777 15.194 -13.157 1.00 0.00 O ATOM 334 OD2 ASP A 23 -20.832 13.628 -12.031 1.00 0.00 O ATOM 0 H ASP A 23 -17.187 14.305 -9.286 1.00 0.00 H new ATOM 0 HA ASP A 23 -17.860 12.789 -11.476 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -19.366 14.252 -10.094 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -18.682 15.663 -10.876 1.00 0.00 H new ATOM 339 N PRO A 24 -17.078 13.760 -13.677 1.00 0.00 N ATOM 340 CA PRO A 24 -16.449 14.210 -14.924 1.00 0.00 C ATOM 341 C PRO A 24 -16.648 15.703 -15.167 1.00 0.00 C ATOM 342 O PRO A 24 -17.798 16.174 -15.037 1.00 0.00 O ATOM 343 CB PRO A 24 -17.169 13.392 -15.995 1.00 0.00 C ATOM 344 CG PRO A 24 -17.589 12.146 -15.296 1.00 0.00 C ATOM 345 CD PRO A 24 -17.890 12.543 -13.876 1.00 0.00 C ATOM 346 OXT PRO A 24 -15.653 16.387 -15.486 1.00 0.00 O ATOM 0 HA PRO A 24 -15.369 14.067 -14.913 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -18.028 13.931 -16.395 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.511 13.172 -16.836 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -18.467 11.709 -15.773 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -16.800 11.395 -15.331 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.952 12.741 -13.732 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -17.614 11.757 -13.173 1.00 0.00 H new