USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 359 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 51 SER OG : rot -151:sc= -5.15! USER MOD Set 1.2: A 52 HIS : no HE2:sc= -14.1! C(o=-19!,f=-17!) USER MOD Set 2.1: A 17 THR OG1 : rot 152:sc= 0.352 USER MOD Set 2.2: A 33 ASN : amide:sc= -0.271 K(o=0.45,f=-7.6!) USER MOD Set 2.3: A 36 ASN : amide:sc= 0.368 K(o=0.45,f=-0.29) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -121:sc= -2.62! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.0169 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.153 X(o=-0.15,f=-0.4) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 60:sc= -0.769 USER MOD Single : A 31 TYR OH : rot 138:sc= 0.553 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 44 SER OG : rot -102:sc= -1.54 USER MOD Single : A 45 ASN : amide:sc= -13.3! C(o=-13!,f=-18!) USER MOD Single : A 47 THR OG1 : rot -97:sc= 0.0612 USER MOD Single : A 49 THR OG1 : rot -11:sc= 0.438 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.994 4.522 -1.066 1.00 0.00 N ATOM 70 CA VAL A 6 5.478 3.289 -1.751 1.00 0.00 C ATOM 71 C VAL A 6 5.065 3.339 -3.223 1.00 0.00 C ATOM 72 O VAL A 6 3.943 3.674 -3.551 1.00 0.00 O ATOM 73 CB VAL A 6 4.860 2.059 -1.083 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.484 0.790 -1.666 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.125 2.111 0.424 1.00 0.00 C ATOM 0 HA VAL A 6 6.564 3.229 -1.679 1.00 0.00 H new ATOM 0 HB VAL A 6 3.785 2.050 -1.265 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.042 -0.085 -1.189 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.296 0.752 -2.739 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.559 0.797 -1.486 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.685 1.235 0.901 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.200 2.121 0.604 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.679 3.014 0.841 1.00 0.00 H new ATOM 85 N ASP A 7 5.961 3.014 -4.112 1.00 0.00 N ATOM 86 CA ASP A 7 5.618 3.049 -5.561 1.00 0.00 C ATOM 87 C ASP A 7 4.979 1.720 -5.967 1.00 0.00 C ATOM 88 O ASP A 7 5.624 0.689 -5.981 1.00 0.00 O ATOM 89 CB ASP A 7 6.890 3.275 -6.382 1.00 0.00 C ATOM 90 CG ASP A 7 6.595 3.031 -7.862 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.649 3.618 -8.362 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.319 2.262 -8.471 1.00 0.00 O ATOM 0 H ASP A 7 6.916 2.726 -3.898 1.00 0.00 H new ATOM 0 HA ASP A 7 4.916 3.862 -5.748 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.253 4.292 -6.236 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.678 2.603 -6.042 1.00 0.00 H new ATOM 97 N CYS A 8 3.719 1.735 -6.298 1.00 0.00 N ATOM 98 CA CYS A 8 3.038 0.473 -6.703 1.00 0.00 C ATOM 99 C CYS A 8 2.768 0.501 -8.209 1.00 0.00 C ATOM 100 O CYS A 8 1.633 0.510 -8.646 1.00 0.00 O ATOM 101 CB CYS A 8 1.714 0.349 -5.947 1.00 0.00 C ATOM 102 SG CYS A 8 2.010 0.550 -4.171 1.00 0.00 S ATOM 0 H CYS A 8 3.130 2.568 -6.306 1.00 0.00 H new ATOM 0 HA CYS A 8 3.674 -0.380 -6.466 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.011 1.105 -6.297 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.261 -0.623 -6.143 1.00 0.00 H new ATOM 107 N SER A 9 3.802 0.517 -9.008 1.00 0.00 N ATOM 108 CA SER A 9 3.602 0.546 -10.486 1.00 0.00 C ATOM 109 C SER A 9 3.521 -0.883 -11.020 1.00 0.00 C ATOM 110 O SER A 9 2.960 -1.137 -12.068 1.00 0.00 O ATOM 111 CB SER A 9 4.776 1.271 -11.145 1.00 0.00 C ATOM 112 OG SER A 9 4.596 1.273 -12.555 1.00 0.00 O ATOM 0 H SER A 9 4.775 0.511 -8.701 1.00 0.00 H new ATOM 0 HA SER A 9 2.675 1.071 -10.716 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.841 2.294 -10.774 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.713 0.778 -10.887 1.00 0.00 H new ATOM 0 HG SER A 9 5.346 1.739 -12.980 1.00 0.00 H new ATOM 118 N GLU A 10 4.072 -1.818 -10.303 1.00 0.00 N ATOM 119 CA GLU A 10 4.028 -3.238 -10.757 1.00 0.00 C ATOM 120 C GLU A 10 2.716 -3.877 -10.293 1.00 0.00 C ATOM 121 O GLU A 10 2.410 -5.006 -10.622 1.00 0.00 O ATOM 122 CB GLU A 10 5.207 -4.002 -10.152 1.00 0.00 C ATOM 123 CG GLU A 10 5.121 -3.955 -8.624 1.00 0.00 C ATOM 124 CD GLU A 10 6.344 -3.225 -8.065 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.433 -3.474 -8.556 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.171 -2.429 -7.156 1.00 0.00 O ATOM 0 H GLU A 10 4.554 -1.662 -9.418 1.00 0.00 H new ATOM 0 HA GLU A 10 4.089 -3.276 -11.845 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.197 -5.037 -10.495 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.147 -3.564 -10.487 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.208 -3.445 -8.316 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.073 -4.967 -8.221 1.00 0.00 H new ATOM 133 N TYR A 11 1.942 -3.160 -9.527 1.00 0.00 N ATOM 134 CA TYR A 11 0.660 -3.699 -9.029 1.00 0.00 C ATOM 135 C TYR A 11 -0.397 -3.588 -10.135 1.00 0.00 C ATOM 136 O TYR A 11 -0.209 -2.874 -11.099 1.00 0.00 O ATOM 137 CB TYR A 11 0.275 -2.886 -7.791 1.00 0.00 C ATOM 138 CG TYR A 11 1.197 -3.289 -6.662 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.419 -2.626 -6.495 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.842 -4.328 -5.790 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.285 -2.998 -5.460 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.711 -4.700 -4.754 1.00 0.00 C ATOM 143 CZ TYR A 11 2.930 -4.034 -4.589 1.00 0.00 C ATOM 144 OH TYR A 11 3.783 -4.402 -3.570 1.00 0.00 O ATOM 0 H TYR A 11 2.153 -2.209 -9.224 1.00 0.00 H new ATOM 0 HA TYR A 11 0.739 -4.752 -8.758 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.364 -1.819 -7.993 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.764 -3.073 -7.520 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.694 -1.826 -7.166 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.100 -4.841 -5.916 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.227 -2.485 -5.334 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.439 -5.501 -4.083 1.00 0.00 H new ATOM 0 HH TYR A 11 4.023 -5.347 -3.670 1.00 0.00 H new ATOM 154 N PRO A 12 -1.458 -4.335 -9.981 1.00 0.00 N ATOM 155 CA PRO A 12 -1.673 -5.195 -8.810 1.00 0.00 C ATOM 156 C PRO A 12 -0.926 -6.523 -8.962 1.00 0.00 C ATOM 157 O PRO A 12 -0.800 -7.060 -10.044 1.00 0.00 O ATOM 158 CB PRO A 12 -3.193 -5.395 -8.791 1.00 0.00 C ATOM 159 CG PRO A 12 -3.695 -5.111 -10.231 1.00 0.00 C ATOM 160 CD PRO A 12 -2.540 -4.412 -10.979 1.00 0.00 C ATOM 0 HA PRO A 12 -1.298 -4.763 -7.882 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.446 -6.410 -8.485 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.664 -4.720 -8.076 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.975 -6.038 -10.732 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.582 -4.478 -10.213 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.232 -4.980 -11.857 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.832 -3.421 -11.327 1.00 0.00 H new ATOM 168 N LYS A 13 -0.416 -7.040 -7.877 1.00 0.00 N ATOM 169 CA LYS A 13 0.343 -8.321 -7.934 1.00 0.00 C ATOM 170 C LYS A 13 -0.558 -9.482 -7.499 1.00 0.00 C ATOM 171 O LYS A 13 -1.342 -9.340 -6.581 1.00 0.00 O ATOM 172 CB LYS A 13 1.531 -8.231 -6.974 1.00 0.00 C ATOM 173 CG LYS A 13 2.825 -8.026 -7.761 1.00 0.00 C ATOM 174 CD LYS A 13 4.021 -8.235 -6.829 1.00 0.00 C ATOM 175 CE LYS A 13 5.322 -8.003 -7.600 1.00 0.00 C ATOM 176 NZ LYS A 13 6.452 -7.860 -6.638 1.00 0.00 N ATOM 0 H LYS A 13 -0.493 -6.627 -6.948 1.00 0.00 H new ATOM 0 HA LYS A 13 0.687 -8.494 -8.954 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.385 -7.405 -6.278 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.598 -9.142 -6.379 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.872 -8.726 -8.595 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.851 -7.022 -8.186 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.960 -7.549 -5.984 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.004 -9.246 -6.421 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.510 -8.837 -8.276 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.238 -7.107 -8.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.336 -7.702 -7.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.273 -7.051 -6.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.536 -8.727 -6.070 1.00 0.00 H new ATOM 190 N PRO A 14 -0.410 -10.604 -8.163 1.00 0.00 N ATOM 191 CA PRO A 14 -1.193 -11.817 -7.856 1.00 0.00 C ATOM 192 C PRO A 14 -0.586 -12.551 -6.656 1.00 0.00 C ATOM 193 O PRO A 14 -0.900 -13.692 -6.382 1.00 0.00 O ATOM 194 CB PRO A 14 -1.066 -12.654 -9.130 1.00 0.00 C ATOM 195 CG PRO A 14 0.213 -12.162 -9.850 1.00 0.00 C ATOM 196 CD PRO A 14 0.529 -10.763 -9.295 1.00 0.00 C ATOM 0 HA PRO A 14 -2.229 -11.607 -7.592 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.994 -13.715 -8.892 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.942 -12.529 -9.766 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.044 -12.845 -9.671 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.058 -12.124 -10.928 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.566 -10.689 -8.966 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.378 -9.991 -10.050 1.00 0.00 H new ATOM 204 N ALA A 15 0.282 -11.894 -5.943 1.00 0.00 N ATOM 205 CA ALA A 15 0.924 -12.527 -4.756 1.00 0.00 C ATOM 206 C ALA A 15 1.641 -11.448 -3.941 1.00 0.00 C ATOM 207 O ALA A 15 2.529 -10.777 -4.430 1.00 0.00 O ATOM 208 CB ALA A 15 1.940 -13.572 -5.222 1.00 0.00 C ATOM 0 H ALA A 15 0.578 -10.936 -6.132 1.00 0.00 H new ATOM 0 HA ALA A 15 0.165 -13.010 -4.141 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.410 -14.035 -4.354 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.432 -14.336 -5.811 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.703 -13.090 -5.834 1.00 0.00 H new ATOM 214 N CYS A 16 1.261 -11.267 -2.705 1.00 0.00 N ATOM 215 CA CYS A 16 1.921 -10.223 -1.870 1.00 0.00 C ATOM 216 C CYS A 16 3.063 -10.845 -1.067 1.00 0.00 C ATOM 217 O CYS A 16 3.009 -11.998 -0.688 1.00 0.00 O ATOM 218 CB CYS A 16 0.900 -9.616 -0.903 1.00 0.00 C ATOM 219 SG CYS A 16 -0.488 -8.930 -1.840 1.00 0.00 S ATOM 0 H CYS A 16 0.524 -11.796 -2.238 1.00 0.00 H new ATOM 0 HA CYS A 16 2.317 -9.445 -2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.543 -10.377 -0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.370 -8.835 -0.305 1.00 0.00 H new ATOM 224 N THR A 17 4.092 -10.088 -0.795 1.00 0.00 N ATOM 225 CA THR A 17 5.227 -10.641 -0.005 1.00 0.00 C ATOM 226 C THR A 17 4.688 -11.160 1.325 1.00 0.00 C ATOM 227 O THR A 17 3.498 -11.342 1.490 1.00 0.00 O ATOM 228 CB THR A 17 6.264 -9.545 0.258 1.00 0.00 C ATOM 229 OG1 THR A 17 5.643 -8.457 0.930 1.00 0.00 O ATOM 230 CG2 THR A 17 6.852 -9.065 -1.069 1.00 0.00 C ATOM 0 H THR A 17 4.195 -9.115 -1.085 1.00 0.00 H new ATOM 0 HA THR A 17 5.702 -11.450 -0.560 1.00 0.00 H new ATOM 0 HB THR A 17 7.065 -9.944 0.881 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.306 -7.993 1.483 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.590 -8.285 -0.879 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.331 -9.901 -1.578 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.055 -8.666 -1.697 1.00 0.00 H new ATOM 238 N LEU A 18 5.541 -11.406 2.277 1.00 0.00 N ATOM 239 CA LEU A 18 5.047 -11.914 3.577 1.00 0.00 C ATOM 240 C LEU A 18 5.596 -11.074 4.727 1.00 0.00 C ATOM 241 O LEU A 18 5.197 -11.233 5.865 1.00 0.00 O ATOM 242 CB LEU A 18 5.493 -13.359 3.765 1.00 0.00 C ATOM 243 CG LEU A 18 5.451 -14.098 2.426 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.052 -15.493 2.597 1.00 0.00 C ATOM 245 CD2 LEU A 18 3.999 -14.226 1.963 1.00 0.00 C ATOM 0 H LEU A 18 6.551 -11.278 2.210 1.00 0.00 H new ATOM 0 HA LEU A 18 3.959 -11.854 3.578 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.503 -13.386 4.173 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.845 -13.858 4.485 1.00 0.00 H new ATOM 0 HG LEU A 18 6.024 -13.542 1.684 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.023 -16.021 1.644 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.086 -15.405 2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.477 -16.049 3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.966 -14.752 1.009 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.428 -14.784 2.705 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.566 -13.233 1.844 1.00 0.00 H new ATOM 257 N GLU A 19 6.494 -10.178 4.453 1.00 0.00 N ATOM 258 CA GLU A 19 7.035 -9.343 5.545 1.00 0.00 C ATOM 259 C GLU A 19 5.896 -8.476 6.055 1.00 0.00 C ATOM 260 O GLU A 19 4.764 -8.616 5.632 1.00 0.00 O ATOM 261 CB GLU A 19 8.219 -8.482 5.055 1.00 0.00 C ATOM 262 CG GLU A 19 7.904 -7.811 3.714 1.00 0.00 C ATOM 263 CD GLU A 19 6.710 -6.881 3.884 1.00 0.00 C ATOM 264 OE1 GLU A 19 6.602 -6.279 4.936 1.00 0.00 O ATOM 265 OE2 GLU A 19 5.913 -6.805 2.963 1.00 0.00 O ATOM 0 H GLU A 19 6.874 -9.990 3.525 1.00 0.00 H new ATOM 0 HA GLU A 19 7.423 -9.970 6.348 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.450 -7.720 5.800 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.107 -9.106 4.952 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.770 -7.249 3.363 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.687 -8.566 2.959 1.00 0.00 H new ATOM 272 N TYR A 20 6.157 -7.607 6.970 1.00 0.00 N ATOM 273 CA TYR A 20 5.046 -6.770 7.504 1.00 0.00 C ATOM 274 C TYR A 20 5.338 -5.290 7.327 1.00 0.00 C ATOM 275 O TYR A 20 6.379 -4.791 7.699 1.00 0.00 O ATOM 276 CB TYR A 20 4.835 -7.073 8.981 1.00 0.00 C ATOM 277 CG TYR A 20 3.522 -6.480 9.434 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.371 -6.651 8.652 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.453 -5.766 10.635 1.00 0.00 C ATOM 280 CE1 TYR A 20 1.153 -6.106 9.073 1.00 0.00 C ATOM 281 CE2 TYR A 20 2.234 -5.223 11.057 1.00 0.00 C ATOM 282 CZ TYR A 20 1.083 -5.392 10.276 1.00 0.00 C ATOM 283 OH TYR A 20 -0.118 -4.858 10.691 1.00 0.00 O ATOM 0 H TYR A 20 7.077 -7.433 7.375 1.00 0.00 H new ATOM 0 HA TYR A 20 4.142 -7.011 6.944 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.836 -8.150 9.146 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.655 -6.660 9.569 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.424 -7.203 7.725 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.340 -5.634 11.236 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.266 -6.236 8.470 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.180 -4.673 11.985 1.00 0.00 H new ATOM 0 HH TYR A 20 0.008 -4.395 11.546 1.00 0.00 H new ATOM 293 N ARG A 21 4.390 -4.598 6.771 1.00 0.00 N ATOM 294 CA ARG A 21 4.518 -3.130 6.544 1.00 0.00 C ATOM 295 C ARG A 21 3.112 -2.562 6.353 1.00 0.00 C ATOM 296 O ARG A 21 2.723 -2.230 5.251 1.00 0.00 O ATOM 297 CB ARG A 21 5.345 -2.868 5.281 1.00 0.00 C ATOM 298 CG ARG A 21 6.802 -3.246 5.534 1.00 0.00 C ATOM 299 CD ARG A 21 7.724 -2.253 4.828 1.00 0.00 C ATOM 300 NE ARG A 21 7.606 -2.421 3.352 1.00 0.00 N ATOM 301 CZ ARG A 21 7.794 -1.398 2.565 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.005 -0.977 2.321 1.00 0.00 N ATOM 303 NH2 ARG A 21 6.773 -0.793 2.026 1.00 0.00 N ATOM 0 H ARG A 21 3.506 -4.997 6.455 1.00 0.00 H new ATOM 0 HA ARG A 21 5.014 -2.659 7.393 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.948 -3.448 4.448 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.275 -1.817 5.000 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.006 -3.248 6.605 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.994 -4.256 5.171 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.461 -1.234 5.110 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.756 -2.414 5.141 1.00 0.00 H new ATOM 0 HE ARG A 21 7.379 -3.334 2.958 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.804 -1.448 2.746 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.153 -0.177 1.706 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.826 -1.119 2.220 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.921 0.007 1.411 1.00 0.00 H new ATOM 317 N PRO A 22 2.379 -2.480 7.427 1.00 0.00 N ATOM 318 CA PRO A 22 0.996 -1.989 7.387 1.00 0.00 C ATOM 319 C PRO A 22 0.952 -0.535 6.970 1.00 0.00 C ATOM 320 O PRO A 22 1.413 0.321 7.675 1.00 0.00 O ATOM 321 CB PRO A 22 0.488 -2.182 8.818 1.00 0.00 C ATOM 322 CG PRO A 22 1.748 -2.293 9.705 1.00 0.00 C ATOM 323 CD PRO A 22 2.869 -2.809 8.781 1.00 0.00 C ATOM 0 HA PRO A 22 0.381 -2.519 6.660 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.135 -1.343 9.128 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.125 -3.080 8.897 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.010 -1.326 10.135 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.581 -2.977 10.537 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.820 -2.321 8.993 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.027 -3.881 8.901 1.00 0.00 H new ATOM 331 N LEU A 23 0.414 -0.246 5.820 1.00 0.00 N ATOM 332 CA LEU A 23 0.356 1.164 5.386 1.00 0.00 C ATOM 333 C LEU A 23 -1.106 1.598 5.360 1.00 0.00 C ATOM 334 O LEU A 23 -1.973 0.854 4.943 1.00 0.00 O ATOM 335 CB LEU A 23 0.978 1.270 3.999 1.00 0.00 C ATOM 336 CG LEU A 23 2.225 0.386 3.961 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.097 -0.633 2.835 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.450 1.256 3.727 1.00 0.00 C ATOM 0 H LEU A 23 0.016 -0.924 5.170 1.00 0.00 H new ATOM 0 HA LEU A 23 0.907 1.811 6.068 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.265 0.953 3.238 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.240 2.305 3.779 1.00 0.00 H new ATOM 0 HG LEU A 23 2.328 -0.141 4.910 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.987 -1.262 2.810 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.218 -1.255 3.005 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.994 -0.112 1.883 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.341 0.629 3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.347 1.782 2.778 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.541 1.981 4.536 1.00 0.00 H new ATOM 350 N CYS A 24 -1.396 2.786 5.813 1.00 0.00 N ATOM 351 CA CYS A 24 -2.818 3.237 5.811 1.00 0.00 C ATOM 352 C CYS A 24 -3.072 4.070 4.554 1.00 0.00 C ATOM 353 O CYS A 24 -2.154 4.450 3.856 1.00 0.00 O ATOM 354 CB CYS A 24 -3.132 4.049 7.074 1.00 0.00 C ATOM 355 SG CYS A 24 -4.928 4.155 7.278 1.00 0.00 S ATOM 0 H CYS A 24 -0.721 3.457 6.180 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.475 2.367 5.808 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.682 3.576 7.947 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.703 5.048 6.995 1.00 0.00 H new ATOM 360 N GLY A 25 -4.311 4.312 4.231 1.00 0.00 N ATOM 361 CA GLY A 25 -4.617 5.071 2.985 1.00 0.00 C ATOM 362 C GLY A 25 -5.637 6.178 3.213 1.00 0.00 C ATOM 363 O GLY A 25 -6.159 6.347 4.296 1.00 0.00 O ATOM 0 H GLY A 25 -5.124 4.019 4.773 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.697 5.504 2.592 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.995 4.384 2.228 1.00 0.00 H new ATOM 367 N SER A 26 -5.919 6.943 2.186 1.00 0.00 N ATOM 368 CA SER A 26 -6.910 8.046 2.332 1.00 0.00 C ATOM 369 C SER A 26 -8.249 7.458 2.779 1.00 0.00 C ATOM 370 O SER A 26 -8.859 7.923 3.722 1.00 0.00 O ATOM 371 CB SER A 26 -7.087 8.757 0.991 1.00 0.00 C ATOM 372 OG SER A 26 -8.213 9.620 1.061 1.00 0.00 O ATOM 0 H SER A 26 -5.506 6.849 1.258 1.00 0.00 H new ATOM 0 HA SER A 26 -6.556 8.762 3.074 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.191 9.329 0.749 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.224 8.026 0.194 1.00 0.00 H new ATOM 0 HG SER A 26 -8.328 10.078 0.202 1.00 0.00 H new ATOM 378 N ASP A 27 -8.706 6.433 2.112 1.00 0.00 N ATOM 379 CA ASP A 27 -10.002 5.806 2.501 1.00 0.00 C ATOM 380 C ASP A 27 -10.009 5.575 4.013 1.00 0.00 C ATOM 381 O ASP A 27 -11.052 5.503 4.628 1.00 0.00 O ATOM 382 CB ASP A 27 -10.159 4.468 1.776 1.00 0.00 C ATOM 383 CG ASP A 27 -8.938 3.590 2.055 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.920 4.133 2.446 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.043 2.389 1.871 1.00 0.00 O ATOM 0 H ASP A 27 -8.238 6.003 1.314 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.828 6.462 2.226 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.066 3.965 2.111 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.264 4.633 0.704 1.00 0.00 H new ATOM 390 N ASN A 28 -8.841 5.459 4.598 1.00 0.00 N ATOM 391 CA ASN A 28 -8.726 5.235 6.077 1.00 0.00 C ATOM 392 C ASN A 28 -8.694 3.735 6.374 1.00 0.00 C ATOM 393 O ASN A 28 -9.351 3.258 7.277 1.00 0.00 O ATOM 394 CB ASN A 28 -9.907 5.876 6.813 1.00 0.00 C ATOM 395 CG ASN A 28 -9.581 5.989 8.303 1.00 0.00 C ATOM 396 OD1 ASN A 28 -10.062 5.212 9.102 1.00 0.00 O ATOM 397 ND2 ASN A 28 -8.776 6.931 8.713 1.00 0.00 N ATOM 0 H ASN A 28 -7.948 5.511 4.107 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.802 5.697 6.425 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.114 6.863 6.400 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.806 5.276 6.671 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.551 7.014 9.704 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.372 7.584 8.042 1.00 0.00 H new ATOM 404 N LYS A 29 -7.931 2.988 5.624 1.00 0.00 N ATOM 405 CA LYS A 29 -7.852 1.530 5.861 1.00 0.00 C ATOM 406 C LYS A 29 -6.386 1.112 5.990 1.00 0.00 C ATOM 407 O LYS A 29 -5.499 1.746 5.448 1.00 0.00 O ATOM 408 CB LYS A 29 -8.484 0.804 4.680 1.00 0.00 C ATOM 409 CG LYS A 29 -9.021 -0.531 5.164 1.00 0.00 C ATOM 410 CD LYS A 29 -9.451 -1.383 3.969 1.00 0.00 C ATOM 411 CE LYS A 29 -10.975 -1.517 3.961 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.359 -2.777 3.268 1.00 0.00 N ATOM 0 H LYS A 29 -7.358 3.333 4.854 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.381 1.275 6.779 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.288 1.403 4.254 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.747 0.652 3.891 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.256 -1.054 5.738 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.868 -0.372 5.832 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.111 -0.925 3.041 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.989 -2.368 4.026 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.356 -1.521 4.982 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.423 -0.661 3.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.395 -2.868 3.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.008 -2.756 2.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.943 -3.589 3.767 1.00 0.00 H new ATOM 426 N THR A 30 -6.125 0.044 6.697 1.00 0.00 N ATOM 427 CA THR A 30 -4.717 -0.421 6.852 1.00 0.00 C ATOM 428 C THR A 30 -4.405 -1.447 5.764 1.00 0.00 C ATOM 429 O THR A 30 -5.292 -2.030 5.170 1.00 0.00 O ATOM 430 CB THR A 30 -4.529 -1.069 8.230 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.660 -0.079 9.240 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.137 -1.707 8.313 1.00 0.00 C ATOM 0 H THR A 30 -6.825 -0.525 7.173 1.00 0.00 H new ATOM 0 HA THR A 30 -4.044 0.432 6.763 1.00 0.00 H new ATOM 0 HB THR A 30 -5.287 -1.838 8.375 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.551 0.327 9.187 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.005 -2.167 9.292 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.039 -2.468 7.539 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.376 -0.940 8.167 1.00 0.00 H new ATOM 440 N TYR A 31 -3.151 -1.677 5.502 1.00 0.00 N ATOM 441 CA TYR A 31 -2.770 -2.666 4.463 1.00 0.00 C ATOM 442 C TYR A 31 -1.561 -3.455 4.959 1.00 0.00 C ATOM 443 O TYR A 31 -0.445 -2.983 4.914 1.00 0.00 O ATOM 444 CB TYR A 31 -2.445 -1.944 3.155 1.00 0.00 C ATOM 445 CG TYR A 31 -3.708 -1.316 2.608 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.666 -2.111 1.967 1.00 0.00 C ATOM 447 CD2 TYR A 31 -3.922 0.062 2.746 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.836 -1.529 1.463 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.093 0.643 2.243 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.049 -0.153 1.602 1.00 0.00 C ATOM 451 OH TYR A 31 -7.203 0.419 1.106 1.00 0.00 O ATOM 0 H TYR A 31 -2.368 -1.218 5.968 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.596 -3.352 4.276 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.688 -1.178 3.326 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.030 -2.646 2.431 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.503 -3.173 1.861 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.184 0.676 3.240 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.574 -2.142 0.967 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.258 1.705 2.350 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.544 1.076 1.748 1.00 0.00 H new ATOM 461 N GLY A 32 -1.809 -4.649 5.454 1.00 0.00 N ATOM 462 CA GLY A 32 -0.730 -5.526 6.014 1.00 0.00 C ATOM 463 C GLY A 32 0.662 -5.084 5.564 1.00 0.00 C ATOM 464 O GLY A 32 1.495 -4.731 6.375 1.00 0.00 O ATOM 0 H GLY A 32 -2.741 -5.061 5.493 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.780 -5.511 7.103 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.902 -6.556 5.701 1.00 0.00 H new ATOM 468 N ASN A 33 0.931 -5.095 4.290 1.00 0.00 N ATOM 469 CA ASN A 33 2.283 -4.665 3.838 1.00 0.00 C ATOM 470 C ASN A 33 2.180 -3.818 2.578 1.00 0.00 C ATOM 471 O ASN A 33 1.114 -3.391 2.179 1.00 0.00 O ATOM 472 CB ASN A 33 3.183 -5.878 3.580 1.00 0.00 C ATOM 473 CG ASN A 33 2.594 -6.762 2.481 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.576 -6.440 1.903 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.207 -7.872 2.167 1.00 0.00 N ATOM 0 H ASN A 33 0.286 -5.378 3.552 1.00 0.00 H new ATOM 0 HA ASN A 33 2.728 -4.065 4.632 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.179 -5.543 3.290 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.295 -6.456 4.497 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.831 -8.472 1.433 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.062 -8.138 2.655 1.00 0.00 H new ATOM 482 N LYS A 34 3.295 -3.552 1.969 1.00 0.00 N ATOM 483 CA LYS A 34 3.302 -2.706 0.746 1.00 0.00 C ATOM 484 C LYS A 34 2.324 -3.251 -0.286 1.00 0.00 C ATOM 485 O LYS A 34 1.654 -2.502 -0.956 1.00 0.00 O ATOM 486 CB LYS A 34 4.710 -2.694 0.152 1.00 0.00 C ATOM 487 CG LYS A 34 4.987 -4.043 -0.522 1.00 0.00 C ATOM 488 CD LYS A 34 6.380 -4.019 -1.152 1.00 0.00 C ATOM 489 CE LYS A 34 6.402 -4.943 -2.370 1.00 0.00 C ATOM 490 NZ LYS A 34 7.810 -5.140 -2.820 1.00 0.00 N ATOM 0 H LYS A 34 4.211 -3.886 2.267 1.00 0.00 H new ATOM 0 HA LYS A 34 3.000 -1.694 1.015 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.804 -1.886 -0.573 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.446 -2.507 0.934 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.921 -4.848 0.210 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.234 -4.242 -1.285 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.640 -3.003 -1.448 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.126 -4.340 -0.425 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.951 -5.903 -2.119 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.808 -4.513 -3.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.825 -5.768 -3.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.225 -4.221 -3.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.364 -5.568 -2.051 1.00 0.00 H new ATOM 504 N CYS A 35 2.239 -4.541 -0.435 1.00 0.00 N ATOM 505 CA CYS A 35 1.298 -5.095 -1.437 1.00 0.00 C ATOM 506 C CYS A 35 -0.126 -4.717 -1.044 1.00 0.00 C ATOM 507 O CYS A 35 -0.782 -3.964 -1.725 1.00 0.00 O ATOM 508 CB CYS A 35 1.426 -6.615 -1.482 1.00 0.00 C ATOM 509 SG CYS A 35 0.275 -7.277 -2.713 1.00 0.00 S ATOM 0 H CYS A 35 2.777 -5.230 0.091 1.00 0.00 H new ATOM 0 HA CYS A 35 1.532 -4.688 -2.421 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.448 -6.898 -1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.211 -7.039 -0.501 1.00 0.00 H new ATOM 514 N ASN A 36 -0.605 -5.235 0.052 1.00 0.00 N ATOM 515 CA ASN A 36 -1.991 -4.906 0.490 1.00 0.00 C ATOM 516 C ASN A 36 -2.265 -3.415 0.274 1.00 0.00 C ATOM 517 O ASN A 36 -3.368 -3.019 -0.047 1.00 0.00 O ATOM 518 CB ASN A 36 -2.148 -5.243 1.974 1.00 0.00 C ATOM 519 CG ASN A 36 -2.335 -6.753 2.136 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.448 -7.234 2.209 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.286 -7.526 2.192 1.00 0.00 N ATOM 0 H ASN A 36 -0.097 -5.873 0.664 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.701 -5.489 -0.096 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.269 -4.913 2.528 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.005 -4.713 2.390 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.400 -8.534 2.297 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.351 -7.122 2.131 1.00 0.00 H new ATOM 528 N PHE A 37 -1.272 -2.583 0.450 1.00 0.00 N ATOM 529 CA PHE A 37 -1.482 -1.119 0.260 1.00 0.00 C ATOM 530 C PHE A 37 -1.649 -0.815 -1.212 1.00 0.00 C ATOM 531 O PHE A 37 -2.505 -0.062 -1.639 1.00 0.00 O ATOM 532 CB PHE A 37 -0.263 -0.358 0.791 1.00 0.00 C ATOM 533 CG PHE A 37 -0.446 1.101 0.511 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.478 1.817 1.108 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.414 1.719 -0.386 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.651 3.173 0.803 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.254 3.073 -0.694 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.783 3.802 -0.099 1.00 0.00 C ATOM 0 H PHE A 37 -0.326 -2.855 0.717 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.377 -0.811 0.801 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.151 -0.526 1.862 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.647 -0.723 0.314 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.144 1.329 1.804 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.209 1.152 -0.847 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.452 3.733 1.262 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.927 3.555 -1.388 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.913 4.848 -0.335 1.00 0.00 H new ATOM 548 N CYS A 38 -0.810 -1.399 -1.964 1.00 0.00 N ATOM 549 CA CYS A 38 -0.816 -1.197 -3.438 1.00 0.00 C ATOM 550 C CYS A 38 -2.142 -1.676 -4.034 1.00 0.00 C ATOM 551 O CYS A 38 -2.821 -0.931 -4.698 1.00 0.00 O ATOM 552 CB CYS A 38 0.338 -1.970 -4.061 1.00 0.00 C ATOM 553 SG CYS A 38 1.905 -1.327 -3.426 1.00 0.00 S ATOM 0 H CYS A 38 -0.087 -2.034 -1.627 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.700 -0.134 -3.651 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.247 -3.031 -3.829 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.308 -1.878 -5.147 1.00 0.00 H new ATOM 558 N ASN A 39 -2.523 -2.905 -3.809 1.00 0.00 N ATOM 559 CA ASN A 39 -3.809 -3.390 -4.371 1.00 0.00 C ATOM 560 C ASN A 39 -4.875 -2.318 -4.149 1.00 0.00 C ATOM 561 O ASN A 39 -5.814 -2.194 -4.908 1.00 0.00 O ATOM 562 CB ASN A 39 -4.205 -4.681 -3.660 1.00 0.00 C ATOM 563 CG ASN A 39 -3.877 -5.870 -4.553 1.00 0.00 C ATOM 564 OD1 ASN A 39 -4.397 -5.992 -5.644 1.00 0.00 O ATOM 565 ND2 ASN A 39 -3.030 -6.760 -4.132 1.00 0.00 N ATOM 0 H ASN A 39 -1.999 -3.589 -3.262 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.711 -3.587 -5.439 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.673 -4.766 -2.713 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.270 -4.669 -3.427 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.801 -7.563 -4.718 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.594 -6.656 -3.216 1.00 0.00 H new ATOM 572 N ALA A 40 -4.716 -1.522 -3.125 1.00 0.00 N ATOM 573 CA ALA A 40 -5.700 -0.437 -2.871 1.00 0.00 C ATOM 574 C ALA A 40 -5.493 0.647 -3.926 1.00 0.00 C ATOM 575 O ALA A 40 -6.426 1.112 -4.541 1.00 0.00 O ATOM 576 CB ALA A 40 -5.477 0.152 -1.478 1.00 0.00 C ATOM 0 H ALA A 40 -3.948 -1.578 -2.456 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.715 -0.830 -2.924 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.201 0.946 -1.299 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.602 -0.629 -0.728 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.468 0.559 -1.412 1.00 0.00 H new ATOM 582 N VAL A 41 -4.265 1.042 -4.144 1.00 0.00 N ATOM 583 CA VAL A 41 -3.977 2.086 -5.173 1.00 0.00 C ATOM 584 C VAL A 41 -4.448 1.589 -6.547 1.00 0.00 C ATOM 585 O VAL A 41 -5.220 2.228 -7.227 1.00 0.00 O ATOM 586 CB VAL A 41 -2.465 2.322 -5.253 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.173 3.492 -6.196 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.911 2.635 -3.866 1.00 0.00 C ATOM 0 H VAL A 41 -3.446 0.685 -3.652 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.493 3.006 -4.899 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.986 1.420 -5.635 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.097 3.656 -6.250 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.555 3.262 -7.191 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.659 4.392 -5.820 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.836 2.801 -3.933 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.393 3.531 -3.475 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.108 1.797 -3.198 1.00 0.00 H new ATOM 598 N VAL A 42 -3.952 0.455 -6.965 1.00 0.00 N ATOM 599 CA VAL A 42 -4.323 -0.104 -8.294 1.00 0.00 C ATOM 600 C VAL A 42 -5.841 -0.261 -8.406 1.00 0.00 C ATOM 601 O VAL A 42 -6.402 -0.178 -9.480 1.00 0.00 O ATOM 602 CB VAL A 42 -3.646 -1.467 -8.466 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.144 -1.315 -8.243 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.200 -2.464 -7.444 1.00 0.00 C ATOM 0 H VAL A 42 -3.295 -0.115 -6.432 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.990 0.578 -9.076 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.842 -1.835 -9.473 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.658 -2.283 -8.365 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.738 -0.611 -8.970 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.962 -0.942 -7.235 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.711 -3.429 -7.576 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.010 -2.095 -6.436 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.274 -2.578 -7.592 1.00 0.00 H new ATOM 614 N GLU A 43 -6.514 -0.477 -7.312 1.00 0.00 N ATOM 615 CA GLU A 43 -7.992 -0.625 -7.376 1.00 0.00 C ATOM 616 C GLU A 43 -8.633 0.746 -7.177 1.00 0.00 C ATOM 617 O GLU A 43 -9.795 0.952 -7.466 1.00 0.00 O ATOM 618 CB GLU A 43 -8.469 -1.589 -6.285 1.00 0.00 C ATOM 619 CG GLU A 43 -9.595 -2.459 -6.840 1.00 0.00 C ATOM 620 CD GLU A 43 -10.600 -2.769 -5.728 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.294 -3.609 -4.898 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.657 -2.161 -5.727 1.00 0.00 O ATOM 0 H GLU A 43 -6.106 -0.557 -6.380 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.280 -1.029 -8.347 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.642 -2.215 -5.949 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.819 -1.030 -5.417 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.094 -1.945 -7.662 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.187 -3.386 -7.244 1.00 0.00 H new ATOM 629 N SER A 44 -7.876 1.690 -6.688 1.00 0.00 N ATOM 630 CA SER A 44 -8.429 3.052 -6.469 1.00 0.00 C ATOM 631 C SER A 44 -7.880 4.006 -7.536 1.00 0.00 C ATOM 632 O SER A 44 -8.021 5.207 -7.438 1.00 0.00 O ATOM 633 CB SER A 44 -8.025 3.550 -5.081 1.00 0.00 C ATOM 634 OG SER A 44 -6.609 3.644 -5.009 1.00 0.00 O ATOM 0 H SER A 44 -6.896 1.574 -6.431 1.00 0.00 H new ATOM 0 HA SER A 44 -9.516 3.017 -6.539 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.476 4.523 -4.886 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.395 2.868 -4.315 1.00 0.00 H new ATOM 0 HG SER A 44 -6.255 2.878 -4.511 1.00 0.00 H new ATOM 640 N ASN A 45 -7.247 3.474 -8.546 1.00 0.00 N ATOM 641 CA ASN A 45 -6.676 4.328 -9.623 1.00 0.00 C ATOM 642 C ASN A 45 -5.819 5.451 -9.014 1.00 0.00 C ATOM 643 O ASN A 45 -5.800 6.567 -9.489 1.00 0.00 O ATOM 644 CB ASN A 45 -7.799 4.903 -10.509 1.00 0.00 C ATOM 645 CG ASN A 45 -8.363 6.200 -9.924 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.266 6.171 -9.113 1.00 0.00 O ATOM 647 ND2 ASN A 45 -7.883 7.347 -10.322 1.00 0.00 N ATOM 0 H ASN A 45 -7.100 2.472 -8.671 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.033 3.715 -10.254 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.414 5.091 -11.511 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.599 4.169 -10.608 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.267 8.217 -9.952 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.124 7.374 -11.003 1.00 0.00 H new ATOM 654 N GLY A 46 -5.081 5.144 -7.981 1.00 0.00 N ATOM 655 CA GLY A 46 -4.195 6.165 -7.345 1.00 0.00 C ATOM 656 C GLY A 46 -5.023 7.282 -6.714 1.00 0.00 C ATOM 657 O GLY A 46 -4.599 8.419 -6.640 1.00 0.00 O ATOM 0 H GLY A 46 -5.053 4.222 -7.546 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.574 5.692 -6.584 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.520 6.583 -8.092 1.00 0.00 H new ATOM 661 N THR A 47 -6.186 6.962 -6.231 1.00 0.00 N ATOM 662 CA THR A 47 -7.032 7.995 -5.572 1.00 0.00 C ATOM 663 C THR A 47 -6.978 7.777 -4.063 1.00 0.00 C ATOM 664 O THR A 47 -7.490 8.560 -3.288 1.00 0.00 O ATOM 665 CB THR A 47 -8.470 7.863 -6.063 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.958 6.564 -5.758 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.493 8.081 -7.569 1.00 0.00 C ATOM 0 H THR A 47 -6.591 6.026 -6.263 1.00 0.00 H new ATOM 0 HA THR A 47 -6.665 8.992 -5.815 1.00 0.00 H new ATOM 0 HB THR A 47 -9.102 8.604 -5.573 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.866 5.987 -6.545 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.516 7.989 -7.934 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.114 9.077 -7.798 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.866 7.333 -8.055 1.00 0.00 H new ATOM 675 N LEU A 48 -6.347 6.714 -3.646 1.00 0.00 N ATOM 676 CA LEU A 48 -6.236 6.421 -2.205 1.00 0.00 C ATOM 677 C LEU A 48 -5.121 7.281 -1.621 1.00 0.00 C ATOM 678 O LEU A 48 -5.300 8.007 -0.669 1.00 0.00 O ATOM 679 CB LEU A 48 -5.908 4.917 -2.084 1.00 0.00 C ATOM 680 CG LEU A 48 -4.637 4.646 -1.259 1.00 0.00 C ATOM 681 CD1 LEU A 48 -4.967 3.689 -0.145 1.00 0.00 C ATOM 682 CD2 LEU A 48 -3.585 4.024 -2.167 1.00 0.00 C ATOM 0 H LEU A 48 -5.900 6.031 -4.258 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.153 6.644 -1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.751 4.402 -1.623 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.784 4.496 -3.082 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.257 5.577 -0.838 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.071 3.493 0.443 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.733 4.126 0.495 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.337 2.754 -0.566 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.679 3.827 -1.593 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.965 3.088 -2.577 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.356 4.710 -2.982 1.00 0.00 H new ATOM 694 N THR A 49 -3.964 7.132 -2.180 1.00 0.00 N ATOM 695 CA THR A 49 -2.761 7.841 -1.707 1.00 0.00 C ATOM 696 C THR A 49 -2.444 7.386 -0.301 1.00 0.00 C ATOM 697 O THR A 49 -3.288 7.362 0.577 1.00 0.00 O ATOM 698 CB THR A 49 -2.947 9.348 -1.752 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.888 9.766 -0.775 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.413 9.735 -3.145 1.00 0.00 C ATOM 0 H THR A 49 -3.799 6.521 -2.980 1.00 0.00 H new ATOM 0 HA THR A 49 -1.929 7.601 -2.369 1.00 0.00 H new ATOM 0 HB THR A 49 -2.001 9.842 -1.530 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.344 8.982 -0.404 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.552 10.815 -3.195 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.664 9.431 -3.877 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.358 9.237 -3.364 1.00 0.00 H new ATOM 708 N LEU A 50 -1.224 7.013 -0.096 1.00 0.00 N ATOM 709 CA LEU A 50 -0.798 6.540 1.229 1.00 0.00 C ATOM 710 C LEU A 50 -1.070 7.655 2.236 1.00 0.00 C ATOM 711 O LEU A 50 -1.073 8.821 1.896 1.00 0.00 O ATOM 712 CB LEU A 50 0.699 6.234 1.156 1.00 0.00 C ATOM 713 CG LEU A 50 1.304 6.103 2.551 1.00 0.00 C ATOM 714 CD1 LEU A 50 1.137 4.666 3.042 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.787 6.443 2.459 1.00 0.00 C ATOM 0 H LEU A 50 -0.492 7.017 -0.806 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.336 5.642 1.534 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.857 5.310 0.600 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.209 7.027 0.609 1.00 0.00 H new ATOM 0 HG LEU A 50 0.806 6.777 3.248 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.568 4.569 4.038 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.077 4.415 3.080 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.646 3.987 2.359 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.242 6.356 3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.277 5.753 1.772 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.904 7.463 2.094 1.00 0.00 H new ATOM 727 N SER A 51 -1.288 7.315 3.463 1.00 0.00 N ATOM 728 CA SER A 51 -1.549 8.358 4.486 1.00 0.00 C ATOM 729 C SER A 51 -0.321 8.457 5.367 1.00 0.00 C ATOM 730 O SER A 51 0.140 9.521 5.730 1.00 0.00 O ATOM 731 CB SER A 51 -2.731 7.928 5.345 1.00 0.00 C ATOM 732 OG SER A 51 -2.641 6.535 5.592 1.00 0.00 O ATOM 0 H SER A 51 -1.298 6.355 3.809 1.00 0.00 H new ATOM 0 HA SER A 51 -1.768 9.315 4.011 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.732 8.478 6.286 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.668 8.161 4.839 1.00 0.00 H new ATOM 0 HG SER A 51 -3.540 6.166 5.714 1.00 0.00 H new ATOM 738 N HIS A 52 0.194 7.325 5.706 1.00 0.00 N ATOM 739 CA HIS A 52 1.395 7.260 6.573 1.00 0.00 C ATOM 740 C HIS A 52 1.842 5.808 6.681 1.00 0.00 C ATOM 741 O HIS A 52 1.080 4.890 6.441 1.00 0.00 O ATOM 742 CB HIS A 52 1.036 7.748 7.972 1.00 0.00 C ATOM 743 CG HIS A 52 0.006 6.812 8.539 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.136 6.581 9.897 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.923 6.012 7.926 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.118 5.671 10.047 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.629 5.295 8.879 1.00 0.00 N ATOM 0 H HIS A 52 -0.171 6.418 5.415 1.00 0.00 H new ATOM 0 HA HIS A 52 2.185 7.879 6.149 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.922 7.770 8.607 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.646 8.765 7.933 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.403 7.018 10.645 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.081 5.950 6.859 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.450 5.292 11.002 1.00 0.00 H new ATOM 755 N PHE A 53 3.062 5.593 7.059 1.00 0.00 N ATOM 756 CA PHE A 53 3.551 4.201 7.208 1.00 0.00 C ATOM 757 C PHE A 53 3.022 3.622 8.522 1.00 0.00 C ATOM 758 O PHE A 53 2.983 4.284 9.541 1.00 0.00 O ATOM 759 CB PHE A 53 5.078 4.191 7.209 1.00 0.00 C ATOM 760 CG PHE A 53 5.571 4.550 5.830 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.753 5.893 5.487 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.843 3.544 4.894 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.207 6.234 4.212 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.299 3.885 3.614 1.00 0.00 C ATOM 765 CZ PHE A 53 6.482 5.231 3.273 1.00 0.00 C ATOM 0 H PHE A 53 3.744 6.320 7.272 1.00 0.00 H new ATOM 0 HA PHE A 53 3.195 3.594 6.376 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.459 4.902 7.942 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.448 3.207 7.497 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.542 6.668 6.209 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.701 2.507 5.159 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.347 7.272 3.949 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.509 3.111 2.891 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.835 5.496 2.287 1.00 0.00 H new ATOM 775 N GLY A 54 2.613 2.389 8.495 1.00 0.00 N ATOM 776 CA GLY A 54 2.072 1.733 9.725 1.00 0.00 C ATOM 777 C GLY A 54 0.545 1.606 9.613 1.00 0.00 C ATOM 778 O GLY A 54 -0.034 1.862 8.576 1.00 0.00 O ATOM 0 H GLY A 54 2.628 1.796 7.666 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.521 0.748 9.851 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.335 2.318 10.607 1.00 0.00 H new ATOM 782 N LYS A 55 -0.116 1.233 10.675 1.00 0.00 N ATOM 783 CA LYS A 55 -1.568 1.105 10.650 1.00 0.00 C ATOM 784 C LYS A 55 -2.170 2.461 11.036 1.00 0.00 C ATOM 785 O LYS A 55 -1.527 3.288 11.649 1.00 0.00 O ATOM 786 CB LYS A 55 -1.929 0.027 11.672 1.00 0.00 C ATOM 787 CG LYS A 55 -3.318 0.264 12.202 1.00 0.00 C ATOM 788 CD LYS A 55 -3.981 -1.066 12.563 1.00 0.00 C ATOM 789 CE LYS A 55 -5.360 -1.144 11.903 1.00 0.00 C ATOM 790 NZ LYS A 55 -6.399 -1.368 12.947 1.00 0.00 N ATOM 0 H LYS A 55 0.316 1.010 11.572 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.952 0.825 9.669 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.871 -0.958 11.209 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.211 0.037 12.492 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -3.275 0.907 13.081 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.916 0.785 11.455 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.359 -1.897 12.230 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.078 -1.154 13.645 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.568 -0.222 11.360 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.381 -1.954 11.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -7.336 -1.421 12.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.203 -2.259 13.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.384 -0.580 13.626 1.00 0.00 H new ATOM 804 N CYS A 56 -3.394 2.685 10.683 1.00 0.00 N ATOM 805 CA CYS A 56 -4.048 3.979 11.027 1.00 0.00 C ATOM 806 C CYS A 56 -4.322 4.027 12.531 1.00 0.00 C ATOM 807 O CYS A 56 -3.378 4.221 13.280 1.00 0.00 O ATOM 808 CB CYS A 56 -5.370 4.104 10.266 1.00 0.00 C ATOM 809 SG CYS A 56 -5.175 5.301 8.922 1.00 0.00 S ATOM 810 OXT CYS A 56 -5.471 3.865 12.911 1.00 0.00 O ATOM 0 H CYS A 56 -3.979 2.028 10.167 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.390 4.802 10.749 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.665 3.134 9.865 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.163 4.424 10.942 1.00 0.00 H new