USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 304 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 13 LYS NZ :NH3+ 159:sc= 0.126 (180deg=0) USER MOD Set 1.2: A 39 ASN : amide:sc= 0.12 K(o=0.25,f=-2.1) USER MOD Single : A 9 SER OG : rot 87:sc= 1.22 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -68:sc= -0.227! USER MOD Single : A 20 TYR OH : rot 180:sc= -1.21 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0.25) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -1.46 USER MOD Single : A 31 TYR OH : rot 3:sc= -1.4 USER MOD Single : A 33 ASN : amide:sc= -3.35 K(o=-3.4,f=-14!) USER MOD Single : A 34 LYS NZ :NH3+ -152:sc= 0.22 (180deg=-1.36!) USER MOD Single : A 36 ASN : amide:sc= -0.025 X(o=-0.025,f=-0.25) USER MOD Single : A 44 SER OG : rot 150:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot -103:sc= 0.546 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0252 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -0.573 K(o=-0.57,f=-3.1!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -5.303 3.329 -1.786 1.00 0.00 N ATOM 66 CA VAL A 6 -4.932 3.443 -0.386 1.00 0.00 C ATOM 67 C VAL A 6 -4.589 4.900 -0.070 1.00 0.00 C ATOM 68 O VAL A 6 -3.626 5.445 -0.605 1.00 0.00 O ATOM 69 CB VAL A 6 -3.788 2.478 -0.067 1.00 0.00 C ATOM 70 CG1 VAL A 6 -3.934 1.175 -0.857 1.00 0.00 C ATOM 71 CG2 VAL A 6 -2.430 3.131 -0.332 1.00 0.00 C ATOM 0 HA VAL A 6 -5.768 3.159 0.254 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.841 2.234 0.994 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.109 0.507 -0.612 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.878 0.696 -0.597 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.920 1.393 -1.925 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.634 2.424 -0.097 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.363 3.418 -1.381 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.324 4.017 0.294 1.00 0.00 H new ATOM 81 N ASP A 7 -5.399 5.490 0.797 1.00 0.00 N ATOM 82 CA ASP A 7 -5.193 6.874 1.190 1.00 0.00 C ATOM 83 C ASP A 7 -4.046 6.948 2.199 1.00 0.00 C ATOM 84 O ASP A 7 -4.225 6.627 3.373 1.00 0.00 O ATOM 85 CB ASP A 7 -6.446 7.449 1.856 1.00 0.00 C ATOM 86 CG ASP A 7 -6.209 8.693 2.713 1.00 0.00 C ATOM 87 OD1 ASP A 7 -5.675 9.705 2.235 1.00 0.00 O ATOM 88 OD2 ASP A 7 -6.604 8.595 3.937 1.00 0.00 O ATOM 0 H ASP A 7 -6.199 5.035 1.238 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.964 7.449 0.293 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.172 7.693 1.080 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.895 6.676 2.480 1.00 0.00 H new ATOM 93 N CYS A 8 -2.892 7.373 1.705 1.00 0.00 N ATOM 94 CA CYS A 8 -1.716 7.494 2.549 1.00 0.00 C ATOM 95 C CYS A 8 -1.534 8.969 2.913 1.00 0.00 C ATOM 96 O CYS A 8 -0.420 9.488 2.879 1.00 0.00 O ATOM 97 CB CYS A 8 -0.472 6.916 1.871 1.00 0.00 C ATOM 98 SG CYS A 8 0.929 6.575 2.998 1.00 0.00 S ATOM 0 H CYS A 8 -2.747 7.638 0.731 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.858 6.912 3.459 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.748 5.990 1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.139 7.612 1.101 1.00 0.00 H new ATOM 102 N SER A 9 -2.648 9.602 3.253 1.00 0.00 N ATOM 103 CA SER A 9 -2.625 11.008 3.623 1.00 0.00 C ATOM 104 C SER A 9 -2.414 11.148 5.132 1.00 0.00 C ATOM 105 O SER A 9 -1.841 12.134 5.592 1.00 0.00 O ATOM 106 CB SER A 9 -3.917 11.709 3.200 1.00 0.00 C ATOM 107 OG SER A 9 -4.107 11.673 1.788 1.00 0.00 O ATOM 0 H SER A 9 -3.571 9.168 3.280 1.00 0.00 H new ATOM 0 HA SER A 9 -1.796 11.486 3.101 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.765 11.233 3.692 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.894 12.746 3.536 1.00 0.00 H new ATOM 0 HG SER A 9 -4.566 10.843 1.541 1.00 0.00 H new ATOM 112 N GLU A 10 -2.890 10.148 5.859 1.00 0.00 N ATOM 113 CA GLU A 10 -2.759 10.148 7.306 1.00 0.00 C ATOM 114 C GLU A 10 -2.413 8.744 7.808 1.00 0.00 C ATOM 115 O GLU A 10 -3.080 8.217 8.697 1.00 0.00 O ATOM 116 CB GLU A 10 -4.036 10.668 7.971 1.00 0.00 C ATOM 117 CG GLU A 10 -5.270 9.944 7.430 1.00 0.00 C ATOM 118 CD GLU A 10 -6.154 9.440 8.574 1.00 0.00 C ATOM 119 OE1 GLU A 10 -5.684 9.323 9.715 1.00 0.00 O ATOM 120 OE2 GLU A 10 -7.370 9.166 8.242 1.00 0.00 O ATOM 0 H GLU A 10 -3.367 9.333 5.473 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.946 10.821 7.578 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.971 10.527 9.050 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.132 11.739 7.794 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.842 10.619 6.793 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.960 9.104 6.808 1.00 0.00 H new ATOM 126 N TYR A 11 -1.370 8.180 7.217 1.00 0.00 N ATOM 127 CA TYR A 11 -0.927 6.848 7.593 1.00 0.00 C ATOM 128 C TYR A 11 0.563 6.662 7.297 1.00 0.00 C ATOM 129 O TYR A 11 0.928 6.015 6.316 1.00 0.00 O ATOM 130 CB TYR A 11 -1.732 5.876 6.728 1.00 0.00 C ATOM 131 CG TYR A 11 -2.960 5.291 7.429 1.00 0.00 C ATOM 132 CD1 TYR A 11 -2.812 4.256 8.331 1.00 0.00 C ATOM 133 CD2 TYR A 11 -4.215 5.797 7.159 1.00 0.00 C ATOM 134 CE1 TYR A 11 -3.967 3.705 8.990 1.00 0.00 C ATOM 135 CE2 TYR A 11 -5.371 5.245 7.818 1.00 0.00 C ATOM 136 CZ TYR A 11 -5.190 4.227 8.701 1.00 0.00 C ATOM 137 OH TYR A 11 -6.281 3.706 9.324 1.00 0.00 O ATOM 0 H TYR A 11 -0.819 8.621 6.481 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.076 6.681 8.660 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.054 6.392 5.823 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.081 5.059 6.415 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.830 3.860 8.542 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.331 6.607 6.454 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.865 2.896 9.698 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.359 5.631 7.615 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.086 4.176 9.022 1.00 0.00 H new ATOM 146 N PRO A 12 1.404 7.256 8.185 1.00 0.00 N ATOM 147 CA PRO A 12 2.845 7.163 8.029 1.00 0.00 C ATOM 148 C PRO A 12 3.351 5.775 8.426 1.00 0.00 C ATOM 149 O PRO A 12 2.743 5.104 9.261 1.00 0.00 O ATOM 150 CB PRO A 12 3.409 8.273 8.901 1.00 0.00 C ATOM 151 CG PRO A 12 2.298 8.645 9.870 1.00 0.00 C ATOM 152 CD PRO A 12 1.006 8.031 9.357 1.00 0.00 C ATOM 0 HA PRO A 12 3.164 7.287 6.994 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.297 7.937 9.436 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.705 9.131 8.298 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.525 8.276 10.870 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.203 9.728 9.944 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.542 7.397 10.112 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.279 8.800 9.095 1.00 0.00 H new ATOM 157 N LYS A 13 4.457 5.384 7.811 1.00 0.00 N ATOM 158 CA LYS A 13 5.050 4.088 8.090 1.00 0.00 C ATOM 159 C LYS A 13 5.614 4.086 9.513 1.00 0.00 C ATOM 160 O LYS A 13 5.854 3.025 10.088 1.00 0.00 O ATOM 161 CB LYS A 13 6.083 3.729 7.020 1.00 0.00 C ATOM 162 CG LYS A 13 7.450 4.331 7.352 1.00 0.00 C ATOM 163 CD LYS A 13 8.523 3.818 6.391 1.00 0.00 C ATOM 164 CE LYS A 13 9.686 4.808 6.288 1.00 0.00 C ATOM 165 NZ LYS A 13 10.144 4.927 4.887 1.00 0.00 N ATOM 0 H LYS A 13 4.958 5.942 7.120 1.00 0.00 H new ATOM 0 HA LYS A 13 4.293 3.305 8.044 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.169 2.645 6.941 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.748 4.093 6.049 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.396 5.418 7.295 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.723 4.078 8.376 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.893 2.852 6.735 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.087 3.660 5.405 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.374 5.784 6.659 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.510 4.476 6.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.660 5.822 4.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.773 4.131 4.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.322 4.912 4.250 1.00 0.00 H new ATOM 175 N ASP A 14 5.808 5.286 10.040 1.00 0.00 N ATOM 176 CA ASP A 14 6.339 5.436 11.384 1.00 0.00 C ATOM 177 C ASP A 14 5.180 5.507 12.380 1.00 0.00 C ATOM 178 O ASP A 14 5.388 5.782 13.561 1.00 0.00 O ATOM 179 CB ASP A 14 7.154 6.724 11.514 1.00 0.00 C ATOM 180 CG ASP A 14 6.334 7.981 11.807 1.00 0.00 C ATOM 181 OD1 ASP A 14 6.111 8.342 12.972 1.00 0.00 O ATOM 182 OD2 ASP A 14 5.911 8.610 10.762 1.00 0.00 O ATOM 0 H ASP A 14 5.607 6.163 9.560 1.00 0.00 H new ATOM 0 HA ASP A 14 6.982 4.580 11.590 1.00 0.00 H new ATOM 0 HB2 ASP A 14 7.887 6.593 12.310 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.711 6.879 10.590 1.00 0.00 H new ATOM 187 N ALA A 15 3.984 5.256 11.867 1.00 0.00 N ATOM 188 CA ALA A 15 2.792 5.289 12.697 1.00 0.00 C ATOM 189 C ALA A 15 1.809 4.221 12.213 1.00 0.00 C ATOM 190 O ALA A 15 0.675 4.534 11.852 1.00 0.00 O ATOM 191 CB ALA A 15 2.188 6.694 12.668 1.00 0.00 C ATOM 0 H ALA A 15 3.815 5.029 10.887 1.00 0.00 H new ATOM 0 HA ALA A 15 3.040 5.063 13.734 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.294 6.719 13.291 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.915 7.411 13.049 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.924 6.955 11.643 1.00 0.00 H new ATOM 197 N CYS A 16 2.279 2.983 12.220 1.00 0.00 N ATOM 198 CA CYS A 16 1.456 1.866 11.785 1.00 0.00 C ATOM 199 C CYS A 16 1.923 0.609 12.522 1.00 0.00 C ATOM 200 O CYS A 16 1.647 0.442 13.708 1.00 0.00 O ATOM 201 CB CYS A 16 1.499 1.689 10.267 1.00 0.00 C ATOM 202 SG CYS A 16 0.673 3.015 9.314 1.00 0.00 S ATOM 0 H CYS A 16 3.220 2.728 12.520 1.00 0.00 H new ATOM 0 HA CYS A 16 0.412 2.062 12.031 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.541 1.630 9.952 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.035 0.736 10.013 1.00 0.00 H new ATOM 206 N THR A 17 2.624 -0.242 11.786 1.00 0.00 N ATOM 207 CA THR A 17 3.133 -1.479 12.354 1.00 0.00 C ATOM 208 C THR A 17 2.003 -2.258 13.032 1.00 0.00 C ATOM 209 O THR A 17 0.887 -1.756 13.160 1.00 0.00 O ATOM 210 CB THR A 17 4.282 -1.127 13.300 1.00 0.00 C ATOM 211 OG1 THR A 17 3.631 -0.656 14.477 1.00 0.00 O ATOM 212 CG2 THR A 17 5.092 0.077 12.815 1.00 0.00 C ATOM 0 H THR A 17 2.851 -0.099 10.802 1.00 0.00 H new ATOM 0 HA THR A 17 3.522 -2.140 11.580 1.00 0.00 H new ATOM 0 HB THR A 17 4.941 -1.989 13.406 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.193 0.200 14.288 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.895 0.284 13.523 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.519 -0.142 11.836 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.440 0.948 12.740 1.00 0.00 H new ATOM 220 N LEU A 18 2.333 -3.471 13.451 1.00 0.00 N ATOM 221 CA LEU A 18 1.362 -4.324 14.113 1.00 0.00 C ATOM 222 C LEU A 18 0.314 -4.783 13.096 1.00 0.00 C ATOM 223 O LEU A 18 0.174 -5.977 12.839 1.00 0.00 O ATOM 224 CB LEU A 18 0.766 -3.613 15.331 1.00 0.00 C ATOM 225 CG LEU A 18 0.186 -4.519 16.418 1.00 0.00 C ATOM 226 CD1 LEU A 18 1.290 -5.314 17.117 1.00 0.00 C ATOM 227 CD2 LEU A 18 -0.657 -3.714 17.410 1.00 0.00 C ATOM 0 H LEU A 18 3.260 -3.883 13.345 1.00 0.00 H new ATOM 0 HA LEU A 18 1.845 -5.221 14.500 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.541 -2.991 15.779 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.021 -2.942 14.986 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.478 -5.241 15.942 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.850 -5.950 17.885 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.810 -5.934 16.387 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.998 -4.625 17.578 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.058 -4.382 18.173 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.035 -2.954 17.883 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.479 -3.232 16.881 1.00 0.00 H new ATOM 238 N GLU A 19 -0.395 -3.808 12.546 1.00 0.00 N ATOM 239 CA GLU A 19 -1.426 -4.096 11.562 1.00 0.00 C ATOM 240 C GLU A 19 -0.799 -4.669 10.289 1.00 0.00 C ATOM 241 O GLU A 19 0.213 -4.162 9.809 1.00 0.00 O ATOM 242 CB GLU A 19 -2.252 -2.846 11.252 1.00 0.00 C ATOM 243 CG GLU A 19 -1.346 -1.648 10.963 1.00 0.00 C ATOM 244 CD GLU A 19 -1.605 -0.513 11.955 1.00 0.00 C ATOM 245 OE1 GLU A 19 -1.439 -0.702 13.170 1.00 0.00 O ATOM 246 OE2 GLU A 19 -1.990 0.598 11.426 1.00 0.00 O ATOM 0 H GLU A 19 -0.276 -2.818 12.763 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.101 -4.843 11.979 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.896 -3.035 10.393 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.904 -2.618 12.095 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.302 -1.955 11.021 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.518 -1.294 9.947 1.00 0.00 H new ATOM 252 N TYR A 20 -1.428 -5.719 9.780 1.00 0.00 N ATOM 253 CA TYR A 20 -0.946 -6.366 8.572 1.00 0.00 C ATOM 254 C TYR A 20 -2.025 -6.381 7.489 1.00 0.00 C ATOM 255 O TYR A 20 -3.093 -6.961 7.679 1.00 0.00 O ATOM 256 CB TYR A 20 -0.617 -7.807 8.968 1.00 0.00 C ATOM 257 CG TYR A 20 -0.985 -8.844 7.905 1.00 0.00 C ATOM 258 CD1 TYR A 20 -0.218 -8.964 6.764 1.00 0.00 C ATOM 259 CD2 TYR A 20 -2.084 -9.658 8.087 1.00 0.00 C ATOM 260 CE1 TYR A 20 -0.565 -9.940 5.764 1.00 0.00 C ATOM 261 CE2 TYR A 20 -2.431 -10.634 7.086 1.00 0.00 C ATOM 262 CZ TYR A 20 -1.654 -10.727 5.974 1.00 0.00 C ATOM 263 OH TYR A 20 -1.982 -11.649 5.029 1.00 0.00 O ATOM 0 H TYR A 20 -2.267 -6.137 10.182 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.083 -5.835 8.171 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.450 -7.880 9.179 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.142 -8.048 9.893 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.642 -8.326 6.621 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.684 -9.563 8.980 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.027 -10.045 4.867 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.289 -11.277 7.216 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.781 -12.139 5.314 1.00 0.00 H new ATOM 272 N ARG A 21 -1.710 -5.735 6.375 1.00 0.00 N ATOM 273 CA ARG A 21 -2.641 -5.667 5.261 1.00 0.00 C ATOM 274 C ARG A 21 -1.900 -5.875 3.938 1.00 0.00 C ATOM 275 O ARG A 21 -1.157 -5.001 3.494 1.00 0.00 O ATOM 276 CB ARG A 21 -3.362 -4.319 5.227 1.00 0.00 C ATOM 277 CG ARG A 21 -3.562 -3.768 6.641 1.00 0.00 C ATOM 278 CD ARG A 21 -4.685 -4.515 7.365 1.00 0.00 C ATOM 279 NE ARG A 21 -5.995 -3.923 7.014 1.00 0.00 N ATOM 280 CZ ARG A 21 -7.094 -4.026 7.772 1.00 0.00 C ATOM 281 NH1 ARG A 21 -7.048 -4.698 8.930 1.00 0.00 N ATOM 282 NH2 ARG A 21 -8.239 -3.456 7.374 1.00 0.00 N ATOM 0 H ARG A 21 -0.824 -5.254 6.220 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.379 -6.457 5.397 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.785 -3.609 4.634 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.329 -4.432 4.737 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.635 -3.861 7.206 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.800 -2.705 6.591 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.668 -5.570 7.090 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.531 -4.464 8.443 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.065 -3.403 6.139 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.176 -5.131 9.234 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.885 -4.777 9.508 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.274 -2.943 6.493 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.076 -3.535 7.952 1.00 0.00 H new ATOM 293 N PRO A 22 -2.136 -7.068 3.329 1.00 0.00 N ATOM 294 CA PRO A 22 -1.501 -7.402 2.066 1.00 0.00 C ATOM 295 C PRO A 22 -2.151 -6.642 0.907 1.00 0.00 C ATOM 296 O PRO A 22 -3.352 -6.379 0.930 1.00 0.00 O ATOM 297 CB PRO A 22 -1.640 -8.910 1.940 1.00 0.00 C ATOM 298 CG PRO A 22 -2.749 -9.307 2.902 1.00 0.00 C ATOM 299 CD PRO A 22 -3.009 -8.127 3.825 1.00 0.00 C ATOM 0 HA PRO A 22 -0.452 -7.109 2.034 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.889 -9.195 0.918 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.706 -9.411 2.193 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.654 -9.570 2.354 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.459 -10.186 3.478 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.056 -7.824 3.795 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.779 -8.377 4.861 1.00 0.00 H new ATOM 304 N LEU A 23 -1.329 -6.313 -0.078 1.00 0.00 N ATOM 305 CA LEU A 23 -1.809 -5.590 -1.243 1.00 0.00 C ATOM 306 C LEU A 23 -0.753 -5.654 -2.349 1.00 0.00 C ATOM 307 O LEU A 23 0.400 -5.997 -2.091 1.00 0.00 O ATOM 308 CB LEU A 23 -2.213 -4.165 -0.861 1.00 0.00 C ATOM 309 CG LEU A 23 -1.073 -3.230 -0.456 1.00 0.00 C ATOM 310 CD1 LEU A 23 -1.473 -1.765 -0.638 1.00 0.00 C ATOM 311 CD2 LEU A 23 -0.603 -3.522 0.971 1.00 0.00 C ATOM 0 H LEU A 23 -0.333 -6.534 -0.093 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.712 -6.058 -1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.739 -3.719 -1.705 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.923 -4.219 -0.035 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.228 -3.418 -1.118 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.644 -1.122 -0.343 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.719 -1.582 -1.684 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.342 -1.545 -0.017 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.208 -2.843 1.233 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.433 -3.381 1.663 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.249 -4.551 1.034 1.00 0.00 H new ATOM 322 N CYS A 24 -1.184 -5.317 -3.556 1.00 0.00 N ATOM 323 CA CYS A 24 -0.291 -5.331 -4.700 1.00 0.00 C ATOM 324 C CYS A 24 -0.367 -3.966 -5.386 1.00 0.00 C ATOM 325 O CYS A 24 -1.428 -3.347 -5.429 1.00 0.00 O ATOM 326 CB CYS A 24 -0.624 -6.472 -5.664 1.00 0.00 C ATOM 327 SG CYS A 24 0.007 -6.247 -7.367 1.00 0.00 S ATOM 0 H CYS A 24 -2.141 -5.033 -3.766 1.00 0.00 H new ATOM 0 HA CYS A 24 0.730 -5.512 -4.364 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.218 -7.400 -5.261 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.707 -6.589 -5.705 1.00 0.00 H new ATOM 331 N GLY A 25 0.774 -3.535 -5.905 1.00 0.00 N ATOM 332 CA GLY A 25 0.851 -2.254 -6.586 1.00 0.00 C ATOM 333 C GLY A 25 0.868 -2.441 -8.105 1.00 0.00 C ATOM 334 O GLY A 25 1.077 -3.550 -8.596 1.00 0.00 O ATOM 0 H GLY A 25 1.653 -4.051 -5.867 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.000 -1.635 -6.302 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.750 -1.724 -6.271 1.00 0.00 H new ATOM 338 N SER A 26 0.644 -1.340 -8.807 1.00 0.00 N ATOM 339 CA SER A 26 0.630 -1.369 -10.259 1.00 0.00 C ATOM 340 C SER A 26 1.946 -1.946 -10.784 1.00 0.00 C ATOM 341 O SER A 26 1.988 -2.514 -11.874 1.00 0.00 O ATOM 342 CB SER A 26 0.397 0.031 -10.835 1.00 0.00 C ATOM 343 OG SER A 26 1.070 0.215 -12.077 1.00 0.00 O ATOM 0 H SER A 26 0.471 -0.422 -8.397 1.00 0.00 H new ATOM 0 HA SER A 26 -0.193 -2.007 -10.581 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.672 0.193 -10.974 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.742 0.779 -10.121 1.00 0.00 H new ATOM 0 HG SER A 26 0.896 1.119 -12.413 1.00 0.00 H new ATOM 348 N ASP A 27 2.989 -1.780 -9.983 1.00 0.00 N ATOM 349 CA ASP A 27 4.303 -2.277 -10.354 1.00 0.00 C ATOM 350 C ASP A 27 4.348 -3.792 -10.141 1.00 0.00 C ATOM 351 O ASP A 27 5.326 -4.445 -10.504 1.00 0.00 O ATOM 352 CB ASP A 27 5.396 -1.645 -9.489 1.00 0.00 C ATOM 353 CG ASP A 27 5.210 -1.824 -7.981 1.00 0.00 C ATOM 354 OD1 ASP A 27 4.193 -2.365 -7.521 1.00 0.00 O ATOM 355 OD2 ASP A 27 6.178 -1.375 -7.256 1.00 0.00 O ATOM 0 H ASP A 27 2.950 -1.309 -9.079 1.00 0.00 H new ATOM 0 HA ASP A 27 4.478 -2.021 -11.399 1.00 0.00 H new ATOM 0 HB2 ASP A 27 6.357 -2.072 -9.775 1.00 0.00 H new ATOM 0 HB3 ASP A 27 5.443 -0.579 -9.710 1.00 0.00 H new ATOM 360 N ASN A 28 3.278 -4.307 -9.552 1.00 0.00 N ATOM 361 CA ASN A 28 3.184 -5.732 -9.286 1.00 0.00 C ATOM 362 C ASN A 28 4.003 -6.069 -8.037 1.00 0.00 C ATOM 363 O ASN A 28 4.449 -7.203 -7.870 1.00 0.00 O ATOM 364 CB ASN A 28 3.745 -6.548 -10.453 1.00 0.00 C ATOM 365 CG ASN A 28 3.033 -7.898 -10.569 1.00 0.00 C ATOM 366 OD1 ASN A 28 3.348 -8.857 -9.885 1.00 0.00 O ATOM 367 ND2 ASN A 28 2.056 -7.918 -11.473 1.00 0.00 N ATOM 0 H ASN A 28 2.469 -3.763 -9.252 1.00 0.00 H new ATOM 0 HA ASN A 28 2.132 -5.980 -9.145 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.628 -5.990 -11.382 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.814 -6.707 -10.310 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.520 -8.772 -11.626 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.843 -7.079 -12.013 1.00 0.00 H new ATOM 373 N LYS A 29 4.175 -5.063 -7.193 1.00 0.00 N ATOM 374 CA LYS A 29 4.932 -5.238 -5.965 1.00 0.00 C ATOM 375 C LYS A 29 4.005 -5.774 -4.872 1.00 0.00 C ATOM 376 O LYS A 29 2.851 -5.360 -4.774 1.00 0.00 O ATOM 377 CB LYS A 29 5.644 -3.938 -5.584 1.00 0.00 C ATOM 378 CG LYS A 29 6.746 -4.198 -4.555 1.00 0.00 C ATOM 379 CD LYS A 29 7.394 -2.888 -4.103 1.00 0.00 C ATOM 380 CE LYS A 29 8.661 -3.154 -3.290 1.00 0.00 C ATOM 381 NZ LYS A 29 9.750 -2.245 -3.713 1.00 0.00 N ATOM 0 H LYS A 29 3.803 -4.124 -7.335 1.00 0.00 H new ATOM 0 HA LYS A 29 5.721 -5.977 -6.106 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.074 -3.480 -6.475 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.922 -3.229 -5.178 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.328 -4.718 -3.693 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.503 -4.853 -4.986 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.638 -2.280 -4.974 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.686 -2.316 -3.503 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.455 -3.015 -2.229 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.973 -4.190 -3.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.603 -2.440 -3.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.958 -2.397 -4.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.456 -1.258 -3.566 1.00 0.00 H new ATOM 391 N THR A 30 4.545 -6.687 -4.078 1.00 0.00 N ATOM 392 CA THR A 30 3.781 -7.285 -2.996 1.00 0.00 C ATOM 393 C THR A 30 4.067 -6.561 -1.679 1.00 0.00 C ATOM 394 O THR A 30 5.214 -6.493 -1.240 1.00 0.00 O ATOM 395 CB THR A 30 4.110 -8.778 -2.953 1.00 0.00 C ATOM 396 OG1 THR A 30 3.235 -9.354 -3.919 1.00 0.00 O ATOM 397 CG2 THR A 30 3.693 -9.432 -1.635 1.00 0.00 C ATOM 0 H THR A 30 5.503 -7.027 -4.162 1.00 0.00 H new ATOM 0 HA THR A 30 2.709 -7.179 -3.163 1.00 0.00 H new ATOM 0 HB THR A 30 5.180 -8.918 -3.104 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.383 -10.322 -3.958 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.949 -10.491 -1.657 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.215 -8.950 -0.808 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.617 -9.322 -1.498 1.00 0.00 H new ATOM 405 N TYR A 31 3.004 -6.039 -1.084 1.00 0.00 N ATOM 406 CA TYR A 31 3.127 -5.323 0.174 1.00 0.00 C ATOM 407 C TYR A 31 2.383 -6.053 1.295 1.00 0.00 C ATOM 408 O TYR A 31 1.408 -6.758 1.040 1.00 0.00 O ATOM 409 CB TYR A 31 2.474 -3.959 -0.052 1.00 0.00 C ATOM 410 CG TYR A 31 3.047 -3.183 -1.239 1.00 0.00 C ATOM 411 CD1 TYR A 31 4.238 -2.497 -1.106 1.00 0.00 C ATOM 412 CD2 TYR A 31 2.374 -3.169 -2.444 1.00 0.00 C ATOM 413 CE1 TYR A 31 4.777 -1.767 -2.224 1.00 0.00 C ATOM 414 CE2 TYR A 31 2.914 -2.439 -3.562 1.00 0.00 C ATOM 415 CZ TYR A 31 4.089 -1.775 -3.397 1.00 0.00 C ATOM 416 OH TYR A 31 4.598 -1.085 -4.452 1.00 0.00 O ATOM 0 H TYR A 31 2.054 -6.098 -1.450 1.00 0.00 H new ATOM 0 HA TYR A 31 4.173 -5.242 0.469 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.404 -4.101 -0.206 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.589 -3.359 0.851 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.765 -2.508 -0.163 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.442 -3.705 -2.549 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.707 -1.225 -2.133 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.397 -2.419 -4.510 1.00 0.00 H new ATOM 0 HH TYR A 31 5.463 -0.697 -4.203 1.00 0.00 H new ATOM 425 N GLY A 32 2.872 -5.859 2.510 1.00 0.00 N ATOM 426 CA GLY A 32 2.264 -6.489 3.670 1.00 0.00 C ATOM 427 C GLY A 32 1.447 -5.479 4.479 1.00 0.00 C ATOM 428 O GLY A 32 0.832 -5.835 5.483 1.00 0.00 O ATOM 0 H GLY A 32 3.682 -5.275 2.717 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.620 -7.308 3.348 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.040 -6.923 4.301 1.00 0.00 H new ATOM 432 N ASN A 33 1.467 -4.240 4.011 1.00 0.00 N ATOM 433 CA ASN A 33 0.735 -3.176 4.678 1.00 0.00 C ATOM 434 C ASN A 33 0.640 -1.966 3.744 1.00 0.00 C ATOM 435 O ASN A 33 1.414 -1.847 2.797 1.00 0.00 O ATOM 436 CB ASN A 33 1.451 -2.733 5.955 1.00 0.00 C ATOM 437 CG ASN A 33 0.957 -3.528 7.165 1.00 0.00 C ATOM 438 OD1 ASN A 33 -0.220 -3.807 7.318 1.00 0.00 O ATOM 439 ND2 ASN A 33 1.920 -3.878 8.012 1.00 0.00 N ATOM 0 H ASN A 33 1.978 -3.949 3.178 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.255 -3.554 4.933 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.526 -2.870 5.840 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.282 -1.669 6.121 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.692 -4.413 8.850 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.886 -3.612 7.824 1.00 0.00 H new ATOM 445 N LYS A 34 -0.316 -1.101 4.047 1.00 0.00 N ATOM 446 CA LYS A 34 -0.523 0.095 3.248 1.00 0.00 C ATOM 447 C LYS A 34 0.634 1.068 3.486 1.00 0.00 C ATOM 448 O LYS A 34 0.959 1.874 2.615 1.00 0.00 O ATOM 449 CB LYS A 34 -1.901 0.696 3.531 1.00 0.00 C ATOM 450 CG LYS A 34 -2.993 -0.373 3.451 1.00 0.00 C ATOM 451 CD LYS A 34 -3.509 -0.523 2.019 1.00 0.00 C ATOM 452 CE LYS A 34 -4.225 -1.863 1.833 1.00 0.00 C ATOM 453 NZ LYS A 34 -5.141 -1.804 0.671 1.00 0.00 N ATOM 0 H LYS A 34 -0.956 -1.204 4.835 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.520 -0.150 2.186 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.906 1.153 4.521 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.110 1.489 2.813 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.599 -1.327 3.801 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.817 -0.106 4.112 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.192 0.294 1.787 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.677 -0.451 1.319 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.492 -2.656 1.686 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.786 -2.110 2.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -5.928 -2.468 0.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.516 -0.839 0.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.623 -2.063 -0.193 1.00 0.00 H new ATOM 463 N CYS A 35 1.221 0.962 4.668 1.00 0.00 N ATOM 464 CA CYS A 35 2.334 1.823 5.031 1.00 0.00 C ATOM 465 C CYS A 35 3.525 1.471 4.136 1.00 0.00 C ATOM 466 O CYS A 35 4.232 2.359 3.661 1.00 0.00 O ATOM 467 CB CYS A 35 2.681 1.702 6.516 1.00 0.00 C ATOM 468 SG CYS A 35 1.746 2.826 7.616 1.00 0.00 S ATOM 0 H CYS A 35 0.947 0.293 5.387 1.00 0.00 H new ATOM 0 HA CYS A 35 2.058 2.866 4.873 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.503 0.675 6.834 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.746 1.895 6.643 1.00 0.00 H new ATOM 472 N ASN A 36 3.710 0.174 3.933 1.00 0.00 N ATOM 473 CA ASN A 36 4.802 -0.305 3.105 1.00 0.00 C ATOM 474 C ASN A 36 4.527 0.060 1.645 1.00 0.00 C ATOM 475 O ASN A 36 5.447 0.399 0.901 1.00 0.00 O ATOM 476 CB ASN A 36 4.935 -1.826 3.194 1.00 0.00 C ATOM 477 CG ASN A 36 6.211 -2.221 3.940 1.00 0.00 C ATOM 478 OD1 ASN A 36 7.290 -1.707 3.695 1.00 0.00 O ATOM 479 ND2 ASN A 36 6.029 -3.162 4.863 1.00 0.00 N ATOM 0 H ASN A 36 3.121 -0.559 4.328 1.00 0.00 H new ATOM 0 HA ASN A 36 5.722 0.159 3.460 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.067 -2.241 3.706 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.949 -2.253 2.191 1.00 0.00 H new ATOM 0 HD21 ASN A 36 6.820 -3.494 5.415 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.099 -3.551 5.018 1.00 0.00 H new ATOM 485 N PHE A 37 3.256 -0.021 1.277 1.00 0.00 N ATOM 486 CA PHE A 37 2.848 0.296 -0.081 1.00 0.00 C ATOM 487 C PHE A 37 3.094 1.773 -0.396 1.00 0.00 C ATOM 488 O PHE A 37 3.720 2.100 -1.403 1.00 0.00 O ATOM 489 CB PHE A 37 1.349 0.010 -0.176 1.00 0.00 C ATOM 490 CG PHE A 37 0.696 0.528 -1.459 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.238 1.807 -1.519 1.00 0.00 C ATOM 492 CD2 PHE A 37 0.573 -0.289 -2.538 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.368 2.290 -2.709 1.00 0.00 C ATOM 494 CE2 PHE A 37 -0.033 0.192 -3.729 1.00 0.00 C ATOM 495 CZ PHE A 37 -0.490 1.472 -3.789 1.00 0.00 C ATOM 0 H PHE A 37 2.496 -0.302 1.896 1.00 0.00 H new ATOM 0 HA PHE A 37 3.422 -0.300 -0.791 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.190 -1.066 -0.109 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.849 0.460 0.681 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.335 2.456 -0.661 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.936 -1.305 -2.490 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.732 3.306 -2.757 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.131 -0.458 -4.586 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.950 1.839 -4.695 1.00 0.00 H new ATOM 504 N CYS A 38 2.588 2.625 0.483 1.00 0.00 N ATOM 505 CA CYS A 38 2.745 4.059 0.311 1.00 0.00 C ATOM 506 C CYS A 38 4.237 4.390 0.370 1.00 0.00 C ATOM 507 O CYS A 38 4.691 5.345 -0.259 1.00 0.00 O ATOM 508 CB CYS A 38 1.944 4.844 1.352 1.00 0.00 C ATOM 509 SG CYS A 38 2.523 6.559 1.631 1.00 0.00 S ATOM 0 H CYS A 38 2.069 2.350 1.317 1.00 0.00 H new ATOM 0 HA CYS A 38 2.347 4.357 -0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.900 4.874 1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.978 4.305 2.299 1.00 0.00 H new ATOM 513 N ASN A 39 4.961 3.581 1.130 1.00 0.00 N ATOM 514 CA ASN A 39 6.393 3.776 1.279 1.00 0.00 C ATOM 515 C ASN A 39 7.067 3.635 -0.087 1.00 0.00 C ATOM 516 O ASN A 39 7.936 4.431 -0.439 1.00 0.00 O ATOM 517 CB ASN A 39 6.997 2.726 2.214 1.00 0.00 C ATOM 518 CG ASN A 39 8.449 3.067 2.557 1.00 0.00 C ATOM 519 OD1 ASN A 39 8.954 4.132 2.242 1.00 0.00 O ATOM 520 ND2 ASN A 39 9.089 2.107 3.217 1.00 0.00 N ATOM 0 H ASN A 39 4.582 2.789 1.649 1.00 0.00 H new ATOM 0 HA ASN A 39 6.557 4.769 1.697 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.408 2.667 3.129 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.952 1.745 1.742 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.063 2.238 3.491 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.606 1.239 3.449 1.00 0.00 H new ATOM 526 N ALA A 40 6.641 2.617 -0.820 1.00 0.00 N ATOM 527 CA ALA A 40 7.193 2.362 -2.140 1.00 0.00 C ATOM 528 C ALA A 40 6.667 3.413 -3.119 1.00 0.00 C ATOM 529 O ALA A 40 7.380 3.828 -4.033 1.00 0.00 O ATOM 530 CB ALA A 40 6.844 0.937 -2.573 1.00 0.00 C ATOM 0 H ALA A 40 5.920 1.959 -0.525 1.00 0.00 H new ATOM 0 HA ALA A 40 8.280 2.441 -2.123 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.258 0.746 -3.563 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.264 0.227 -1.861 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.761 0.821 -2.604 1.00 0.00 H new ATOM 536 N VAL A 41 5.425 3.815 -2.896 1.00 0.00 N ATOM 537 CA VAL A 41 4.795 4.810 -3.748 1.00 0.00 C ATOM 538 C VAL A 41 5.642 6.083 -3.748 1.00 0.00 C ATOM 539 O VAL A 41 5.879 6.675 -4.800 1.00 0.00 O ATOM 540 CB VAL A 41 3.353 5.051 -3.294 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.819 6.373 -3.847 1.00 0.00 C ATOM 542 CG2 VAL A 41 2.450 3.883 -3.695 1.00 0.00 C ATOM 0 H VAL A 41 4.837 3.470 -2.137 1.00 0.00 H new ATOM 0 HA VAL A 41 4.742 4.454 -4.777 1.00 0.00 H new ATOM 0 HB VAL A 41 3.350 5.118 -2.206 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.793 6.520 -3.510 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.440 7.194 -3.489 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.843 6.348 -4.936 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.431 4.079 -3.361 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.461 3.770 -4.779 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.814 2.966 -3.231 1.00 0.00 H new ATOM 552 N VAL A 42 6.075 6.469 -2.557 1.00 0.00 N ATOM 553 CA VAL A 42 6.891 7.661 -2.406 1.00 0.00 C ATOM 554 C VAL A 42 8.172 7.505 -3.228 1.00 0.00 C ATOM 555 O VAL A 42 8.705 8.484 -3.747 1.00 0.00 O ATOM 556 CB VAL A 42 7.161 7.928 -0.924 1.00 0.00 C ATOM 557 CG1 VAL A 42 7.690 9.348 -0.709 1.00 0.00 C ATOM 558 CG2 VAL A 42 5.906 7.679 -0.085 1.00 0.00 C ATOM 0 H VAL A 42 5.876 5.976 -1.686 1.00 0.00 H new ATOM 0 HA VAL A 42 6.363 8.535 -2.788 1.00 0.00 H new ATOM 0 HB VAL A 42 7.930 7.230 -0.593 1.00 0.00 H new ATOM 0 HG11 VAL A 42 7.873 9.511 0.353 1.00 0.00 H new ATOM 0 HG12 VAL A 42 8.620 9.477 -1.262 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.953 10.068 -1.065 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.125 7.876 0.964 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.107 8.341 -0.420 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.590 6.642 -0.201 1.00 0.00 H new ATOM 568 N GLU A 43 8.631 6.265 -3.319 1.00 0.00 N ATOM 569 CA GLU A 43 9.840 5.967 -4.069 1.00 0.00 C ATOM 570 C GLU A 43 9.552 5.994 -5.572 1.00 0.00 C ATOM 571 O GLU A 43 10.474 6.077 -6.382 1.00 0.00 O ATOM 572 CB GLU A 43 10.428 4.619 -3.648 1.00 0.00 C ATOM 573 CG GLU A 43 11.927 4.558 -3.947 1.00 0.00 C ATOM 574 CD GLU A 43 12.244 3.432 -4.933 1.00 0.00 C ATOM 575 OE1 GLU A 43 12.088 3.612 -6.149 1.00 0.00 O ATOM 576 OE2 GLU A 43 12.667 2.339 -4.394 1.00 0.00 O ATOM 0 H GLU A 43 8.187 5.455 -2.886 1.00 0.00 H new ATOM 0 HA GLU A 43 10.581 6.735 -3.847 1.00 0.00 H new ATOM 0 HB2 GLU A 43 10.259 4.461 -2.583 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.915 3.814 -4.175 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.258 5.511 -4.359 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.480 4.402 -3.021 1.00 0.00 H new ATOM 582 N SER A 44 8.270 5.922 -5.898 1.00 0.00 N ATOM 583 CA SER A 44 7.850 5.938 -7.289 1.00 0.00 C ATOM 584 C SER A 44 7.334 7.328 -7.665 1.00 0.00 C ATOM 585 O SER A 44 6.483 7.462 -8.543 1.00 0.00 O ATOM 586 CB SER A 44 6.773 4.883 -7.551 1.00 0.00 C ATOM 587 OG SER A 44 7.334 3.603 -7.829 1.00 0.00 O ATOM 0 H SER A 44 7.508 5.852 -5.223 1.00 0.00 H new ATOM 0 HA SER A 44 8.714 5.699 -7.909 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.118 4.811 -6.683 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.154 5.198 -8.392 1.00 0.00 H new ATOM 0 HG SER A 44 6.719 2.903 -7.525 1.00 0.00 H new ATOM 592 N ASN A 45 7.872 8.328 -6.982 1.00 0.00 N ATOM 593 CA ASN A 45 7.476 9.703 -7.233 1.00 0.00 C ATOM 594 C ASN A 45 5.987 9.866 -6.924 1.00 0.00 C ATOM 595 O ASN A 45 5.376 10.865 -7.302 1.00 0.00 O ATOM 596 CB ASN A 45 7.698 10.082 -8.699 1.00 0.00 C ATOM 597 CG ASN A 45 9.190 10.102 -9.040 1.00 0.00 C ATOM 598 OD1 ASN A 45 9.900 11.058 -8.779 1.00 0.00 O ATOM 599 ND2 ASN A 45 9.623 8.995 -9.636 1.00 0.00 N ATOM 0 H ASN A 45 8.579 8.213 -6.255 1.00 0.00 H new ATOM 0 HA ASN A 45 8.082 10.349 -6.597 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.183 9.370 -9.344 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.263 11.062 -8.895 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.604 8.910 -9.903 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.975 8.231 -9.826 1.00 0.00 H new ATOM 605 N GLY A 46 5.444 8.869 -6.240 1.00 0.00 N ATOM 606 CA GLY A 46 4.038 8.889 -5.876 1.00 0.00 C ATOM 607 C GLY A 46 3.156 8.541 -7.076 1.00 0.00 C ATOM 608 O GLY A 46 1.947 8.762 -7.047 1.00 0.00 O ATOM 0 H GLY A 46 5.953 8.042 -5.928 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.857 8.179 -5.069 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.771 9.876 -5.498 1.00 0.00 H new ATOM 612 N THR A 47 3.795 8.002 -8.104 1.00 0.00 N ATOM 613 CA THR A 47 3.084 7.622 -9.312 1.00 0.00 C ATOM 614 C THR A 47 2.453 6.238 -9.147 1.00 0.00 C ATOM 615 O THR A 47 1.267 6.056 -9.417 1.00 0.00 O ATOM 616 CB THR A 47 4.064 7.706 -10.484 1.00 0.00 C ATOM 617 OG1 THR A 47 5.005 6.668 -10.225 1.00 0.00 O ATOM 618 CG2 THR A 47 4.903 8.985 -10.456 1.00 0.00 C ATOM 0 H THR A 47 4.798 7.819 -8.125 1.00 0.00 H new ATOM 0 HA THR A 47 2.255 8.301 -9.513 1.00 0.00 H new ATOM 0 HB THR A 47 3.512 7.655 -11.422 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.831 7.057 -9.868 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.581 8.994 -11.309 1.00 0.00 H new ATOM 0 HG22 THR A 47 4.245 9.853 -10.506 1.00 0.00 H new ATOM 0 HG23 THR A 47 5.481 9.021 -9.533 1.00 0.00 H new ATOM 626 N LEU A 48 3.274 5.298 -8.701 1.00 0.00 N ATOM 627 CA LEU A 48 2.811 3.936 -8.495 1.00 0.00 C ATOM 628 C LEU A 48 1.423 3.965 -7.853 1.00 0.00 C ATOM 629 O LEU A 48 1.127 4.846 -7.045 1.00 0.00 O ATOM 630 CB LEU A 48 3.841 3.135 -7.699 1.00 0.00 C ATOM 631 CG LEU A 48 3.331 1.848 -7.046 1.00 0.00 C ATOM 632 CD1 LEU A 48 3.573 0.640 -7.953 1.00 0.00 C ATOM 633 CD2 LEU A 48 3.947 1.655 -5.659 1.00 0.00 C ATOM 0 H LEU A 48 4.257 5.453 -8.477 1.00 0.00 H new ATOM 0 HA LEU A 48 2.709 3.420 -9.450 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.666 2.879 -8.364 1.00 0.00 H new ATOM 0 HB3 LEU A 48 4.248 3.778 -6.919 1.00 0.00 H new ATOM 0 HG LEU A 48 2.253 1.938 -6.910 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.202 -0.261 -7.465 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.049 0.784 -8.898 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.641 0.536 -8.143 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.568 0.733 -5.217 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.032 1.595 -5.748 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.681 2.499 -5.022 1.00 0.00 H new ATOM 644 N THR A 49 0.608 2.993 -8.233 1.00 0.00 N ATOM 645 CA THR A 49 -0.742 2.897 -7.705 1.00 0.00 C ATOM 646 C THR A 49 -0.970 1.521 -7.074 1.00 0.00 C ATOM 647 O THR A 49 -0.025 0.758 -6.883 1.00 0.00 O ATOM 648 CB THR A 49 -1.718 3.215 -8.838 1.00 0.00 C ATOM 649 OG1 THR A 49 -1.750 2.021 -9.616 1.00 0.00 O ATOM 650 CG2 THR A 49 -1.173 4.272 -9.801 1.00 0.00 C ATOM 0 H THR A 49 0.857 2.264 -8.901 1.00 0.00 H new ATOM 0 HA THR A 49 -0.906 3.619 -6.905 1.00 0.00 H new ATOM 0 HB THR A 49 -2.662 3.560 -8.416 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.362 2.140 -10.372 1.00 0.00 H new ATOM 0 HG21 THR A 49 -1.905 4.461 -10.586 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.980 5.196 -9.256 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.246 3.913 -10.248 1.00 0.00 H new ATOM 658 N LEU A 50 -2.231 1.247 -6.770 1.00 0.00 N ATOM 659 CA LEU A 50 -2.595 -0.023 -6.165 1.00 0.00 C ATOM 660 C LEU A 50 -3.288 -0.899 -7.210 1.00 0.00 C ATOM 661 O LEU A 50 -4.387 -0.581 -7.662 1.00 0.00 O ATOM 662 CB LEU A 50 -3.428 0.205 -4.902 1.00 0.00 C ATOM 663 CG LEU A 50 -4.151 -1.023 -4.346 1.00 0.00 C ATOM 664 CD1 LEU A 50 -3.236 -1.822 -3.416 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.459 -0.626 -3.659 1.00 0.00 C ATOM 0 H LEU A 50 -3.012 1.882 -6.931 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.704 -0.560 -5.838 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.773 0.600 -4.125 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.170 0.974 -5.114 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.411 -1.673 -5.181 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.774 -2.690 -3.034 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.357 -2.154 -3.968 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.925 -1.192 -2.583 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.953 -1.518 -3.273 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.245 0.056 -2.836 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.113 -0.132 -4.378 1.00 0.00 H new ATOM 676 N SER A 51 -2.618 -1.986 -7.563 1.00 0.00 N ATOM 677 CA SER A 51 -3.156 -2.912 -8.545 1.00 0.00 C ATOM 678 C SER A 51 -4.383 -3.625 -7.976 1.00 0.00 C ATOM 679 O SER A 51 -5.390 -3.781 -8.665 1.00 0.00 O ATOM 680 CB SER A 51 -2.101 -3.932 -8.976 1.00 0.00 C ATOM 681 OG SER A 51 -1.970 -3.999 -10.394 1.00 0.00 O ATOM 0 H SER A 51 -1.707 -2.246 -7.186 1.00 0.00 H new ATOM 0 HA SER A 51 -3.452 -2.342 -9.426 1.00 0.00 H new ATOM 0 HB2 SER A 51 -1.140 -3.667 -8.535 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.369 -4.916 -8.590 1.00 0.00 H new ATOM 0 HG SER A 51 -1.286 -4.660 -10.628 1.00 0.00 H new ATOM 686 N HIS A 52 -4.260 -4.038 -6.723 1.00 0.00 N ATOM 687 CA HIS A 52 -5.346 -4.732 -6.053 1.00 0.00 C ATOM 688 C HIS A 52 -4.962 -5.004 -4.598 1.00 0.00 C ATOM 689 O HIS A 52 -3.840 -4.715 -4.184 1.00 0.00 O ATOM 690 CB HIS A 52 -5.730 -6.003 -6.813 1.00 0.00 C ATOM 691 CG HIS A 52 -4.612 -7.011 -6.927 1.00 0.00 C ATOM 692 ND1 HIS A 52 -4.405 -8.010 -5.992 1.00 0.00 N ATOM 693 CD2 HIS A 52 -3.643 -7.165 -7.875 1.00 0.00 C ATOM 694 CE1 HIS A 52 -3.356 -8.726 -6.370 1.00 0.00 C ATOM 695 NE2 HIS A 52 -2.885 -8.199 -7.537 1.00 0.00 N ATOM 0 H HIS A 52 -3.424 -3.905 -6.154 1.00 0.00 H new ATOM 0 HA HIS A 52 -6.235 -4.101 -6.045 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.578 -6.471 -6.313 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.062 -5.729 -7.814 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -4.965 -8.168 -5.154 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.515 -6.549 -8.753 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.946 -9.577 -5.846 1.00 0.00 H new ATOM 703 N PHE A 53 -5.914 -5.557 -3.860 1.00 0.00 N ATOM 704 CA PHE A 53 -5.688 -5.871 -2.460 1.00 0.00 C ATOM 705 C PHE A 53 -5.078 -7.265 -2.302 1.00 0.00 C ATOM 706 O PHE A 53 -4.906 -7.986 -3.284 1.00 0.00 O ATOM 707 CB PHE A 53 -7.054 -5.845 -1.771 1.00 0.00 C ATOM 708 CG PHE A 53 -7.371 -4.523 -1.069 1.00 0.00 C ATOM 709 CD1 PHE A 53 -7.329 -3.356 -1.766 1.00 0.00 C ATOM 710 CD2 PHE A 53 -7.697 -4.515 0.251 1.00 0.00 C ATOM 711 CE1 PHE A 53 -7.624 -2.128 -1.116 1.00 0.00 C ATOM 712 CE2 PHE A 53 -7.991 -3.287 0.903 1.00 0.00 C ATOM 713 CZ PHE A 53 -7.949 -2.121 0.205 1.00 0.00 C ATOM 0 H PHE A 53 -6.843 -5.795 -4.206 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.997 -5.150 -2.024 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.827 -6.046 -2.512 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.096 -6.652 -1.040 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.071 -3.363 -2.815 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.733 -5.442 0.804 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.590 -1.201 -1.670 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.248 -3.280 1.952 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.174 -1.188 0.700 1.00 0.00 H new ATOM 722 N GLY A 54 -4.766 -7.602 -1.060 1.00 0.00 N ATOM 723 CA GLY A 54 -4.177 -8.897 -0.761 1.00 0.00 C ATOM 724 C GLY A 54 -2.851 -9.080 -1.500 1.00 0.00 C ATOM 725 O GLY A 54 -2.403 -8.182 -2.211 1.00 0.00 O ATOM 0 H GLY A 54 -4.910 -7.001 -0.248 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.014 -8.987 0.313 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.869 -9.690 -1.046 1.00 0.00 H new ATOM 729 N LYS A 55 -2.258 -10.250 -1.307 1.00 0.00 N ATOM 730 CA LYS A 55 -0.991 -10.562 -1.946 1.00 0.00 C ATOM 731 C LYS A 55 -1.133 -10.390 -3.460 1.00 0.00 C ATOM 732 O LYS A 55 -2.222 -10.558 -4.007 1.00 0.00 O ATOM 733 CB LYS A 55 -0.508 -11.951 -1.528 1.00 0.00 C ATOM 734 CG LYS A 55 -1.515 -13.029 -1.936 1.00 0.00 C ATOM 735 CD LYS A 55 -1.188 -13.588 -3.321 1.00 0.00 C ATOM 736 CE LYS A 55 -1.060 -15.113 -3.281 1.00 0.00 C ATOM 737 NZ LYS A 55 0.339 -15.522 -3.532 1.00 0.00 N ATOM 0 H LYS A 55 -2.632 -10.993 -0.717 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.217 -9.869 -1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.458 -12.158 -1.989 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.358 -11.978 -0.449 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.507 -13.836 -1.203 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.521 -12.610 -1.937 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.969 -13.303 -4.026 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.258 -13.151 -3.683 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.385 -15.486 -2.310 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.715 -15.559 -4.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.408 -16.559 -3.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.637 -15.183 -4.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.957 -15.112 -2.803 1.00 0.00 H new ATOM 747 N CYS A 56 -0.018 -10.058 -4.093 1.00 0.00 N ATOM 748 CA CYS A 56 -0.004 -9.863 -5.533 1.00 0.00 C ATOM 749 C CYS A 56 -0.154 -11.229 -6.204 1.00 0.00 C ATOM 750 O CYS A 56 -0.748 -11.336 -7.276 1.00 0.00 O ATOM 751 CB CYS A 56 1.261 -9.136 -5.993 1.00 0.00 C ATOM 752 SG CYS A 56 1.043 -8.071 -7.465 1.00 0.00 S ATOM 0 H CYS A 56 0.883 -9.919 -3.635 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.837 -9.223 -5.824 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.630 -8.523 -5.170 1.00 0.00 H new ATOM 0 HB3 CYS A 56 2.031 -9.877 -6.209 1.00 0.00 H new