USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=14 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 44 SER OG : rot 10:sc= 1.46 USER MOD Set 1.2: A 47 THR OG1 : rot -34:sc= 1.06 USER MOD Set 2.1: A 33 ASN : amide:sc= -0.267 K(o=-0.034,f=-4.7!) USER MOD Set 2.2: A 36 ASN : amide:sc= 0.233 K(o=-0.034,f=-0.66) USER MOD Set 3.1: A 20 TYR OH : rot 30:sc= 0.0617 USER MOD Set 3.2: A 55 LYS NZ :NH3+ -105:sc= 0.457 (180deg=0) USER MOD Single : A 9 SER OG : rot 5:sc= 0.921! USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= -0.0112 (180deg=-0.231) USER MOD Single : A 17 THR OG1 : rot -119:sc= -0.529 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -4.85! C(o=-4.9!,f=-7.3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 140:sc= -0.489 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.0386 USER MOD Single : A 34 LYS NZ :NH3+ -104:sc= 0 (180deg=-0.145) USER MOD Single : A 39 ASN : amide:sc= -5.92! C(o=-5.9!,f=-11!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot -59:sc= 0.767 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -14.3! C(o=-14!,f=-22!) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 3.568 4.822 -1.567 1.00 0.00 N ATOM 70 CA VAL A 6 4.450 3.860 -2.282 1.00 0.00 C ATOM 71 C VAL A 6 4.029 3.768 -3.752 1.00 0.00 C ATOM 72 O VAL A 6 2.858 3.820 -4.076 1.00 0.00 O ATOM 73 CB VAL A 6 4.336 2.482 -1.628 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.151 1.465 -2.429 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.879 2.554 -0.198 1.00 0.00 C ATOM 0 HA VAL A 6 5.483 4.205 -2.225 1.00 0.00 H new ATOM 0 HB VAL A 6 3.291 2.174 -1.609 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.069 0.484 -1.962 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.769 1.415 -3.449 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.197 1.771 -2.448 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.799 1.573 0.271 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.924 2.861 -0.221 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.300 3.279 0.375 1.00 0.00 H new ATOM 85 N ASP A 7 4.975 3.632 -4.643 1.00 0.00 N ATOM 86 CA ASP A 7 4.630 3.535 -6.091 1.00 0.00 C ATOM 87 C ASP A 7 3.903 2.215 -6.353 1.00 0.00 C ATOM 88 O ASP A 7 4.209 1.200 -5.759 1.00 0.00 O ATOM 89 CB ASP A 7 5.914 3.578 -6.924 1.00 0.00 C ATOM 90 CG ASP A 7 5.557 3.531 -8.411 1.00 0.00 C ATOM 91 OD1 ASP A 7 4.878 4.437 -8.865 1.00 0.00 O ATOM 92 OD2 ASP A 7 5.967 2.589 -9.068 1.00 0.00 O ATOM 0 H ASP A 7 5.971 3.584 -4.430 1.00 0.00 H new ATOM 0 HA ASP A 7 3.986 4.369 -6.368 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.474 4.486 -6.702 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.556 2.736 -6.666 1.00 0.00 H new ATOM 97 N CYS A 8 2.936 2.218 -7.232 1.00 0.00 N ATOM 98 CA CYS A 8 2.193 0.964 -7.519 1.00 0.00 C ATOM 99 C CYS A 8 1.927 0.843 -9.023 1.00 0.00 C ATOM 100 O CYS A 8 0.794 0.797 -9.461 1.00 0.00 O ATOM 101 CB CYS A 8 0.866 0.994 -6.765 1.00 0.00 C ATOM 102 SG CYS A 8 1.148 1.606 -5.086 1.00 0.00 S ATOM 0 H CYS A 8 2.631 3.035 -7.761 1.00 0.00 H new ATOM 0 HA CYS A 8 2.785 0.107 -7.198 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.154 1.636 -7.284 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.430 -0.005 -6.732 1.00 0.00 H new ATOM 107 N SER A 9 2.961 0.783 -9.817 1.00 0.00 N ATOM 108 CA SER A 9 2.767 0.657 -11.289 1.00 0.00 C ATOM 109 C SER A 9 2.731 -0.827 -11.677 1.00 0.00 C ATOM 110 O SER A 9 2.562 -1.173 -12.830 1.00 0.00 O ATOM 111 CB SER A 9 3.920 1.350 -12.015 1.00 0.00 C ATOM 112 OG SER A 9 3.973 0.894 -13.360 1.00 0.00 O ATOM 0 H SER A 9 3.933 0.816 -9.509 1.00 0.00 H new ATOM 0 HA SER A 9 1.825 1.127 -11.573 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.782 2.431 -11.991 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.862 1.138 -11.510 1.00 0.00 H new ATOM 0 HG SER A 9 3.215 0.298 -13.533 1.00 0.00 H new ATOM 118 N GLU A 10 2.892 -1.706 -10.723 1.00 0.00 N ATOM 119 CA GLU A 10 2.870 -3.162 -11.036 1.00 0.00 C ATOM 120 C GLU A 10 1.861 -3.864 -10.123 1.00 0.00 C ATOM 121 O GLU A 10 2.114 -4.937 -9.610 1.00 0.00 O ATOM 122 CB GLU A 10 4.263 -3.747 -10.801 1.00 0.00 C ATOM 123 CG GLU A 10 5.302 -2.911 -11.551 1.00 0.00 C ATOM 124 CD GLU A 10 5.922 -1.887 -10.597 1.00 0.00 C ATOM 125 OE1 GLU A 10 5.953 -2.160 -9.408 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.354 -0.851 -11.071 1.00 0.00 O ATOM 0 H GLU A 10 3.038 -1.476 -9.740 1.00 0.00 H new ATOM 0 HA GLU A 10 2.581 -3.310 -12.076 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.490 -3.757 -9.735 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.297 -4.781 -11.144 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.078 -3.558 -11.960 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.834 -2.402 -12.394 1.00 0.00 H new ATOM 133 N TYR A 11 0.722 -3.262 -9.908 1.00 0.00 N ATOM 134 CA TYR A 11 -0.297 -3.869 -9.030 1.00 0.00 C ATOM 135 C TYR A 11 -1.604 -4.035 -9.823 1.00 0.00 C ATOM 136 O TYR A 11 -1.780 -3.427 -10.860 1.00 0.00 O ATOM 137 CB TYR A 11 -0.489 -2.939 -7.832 1.00 0.00 C ATOM 138 CG TYR A 11 0.716 -3.067 -6.929 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.794 -4.114 -5.999 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.759 -2.138 -7.026 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.916 -4.229 -5.166 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.879 -2.254 -6.194 1.00 0.00 C ATOM 143 CZ TYR A 11 2.958 -3.297 -5.264 1.00 0.00 C ATOM 144 OH TYR A 11 4.063 -3.410 -4.444 1.00 0.00 O ATOM 0 H TYR A 11 0.459 -2.364 -10.313 1.00 0.00 H new ATOM 0 HA TYR A 11 0.011 -4.853 -8.677 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.604 -1.908 -8.167 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.398 -3.201 -7.291 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.010 -4.831 -5.925 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.700 -1.332 -7.742 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.977 -5.035 -4.450 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.683 -1.537 -6.270 1.00 0.00 H new ATOM 0 HH TYR A 11 4.692 -2.685 -4.641 1.00 0.00 H new ATOM 154 N PRO A 12 -2.463 -4.884 -9.323 1.00 0.00 N ATOM 155 CA PRO A 12 -2.225 -5.607 -8.064 1.00 0.00 C ATOM 156 C PRO A 12 -1.229 -6.751 -8.257 1.00 0.00 C ATOM 157 O PRO A 12 -0.729 -6.989 -9.339 1.00 0.00 O ATOM 158 CB PRO A 12 -3.605 -6.156 -7.695 1.00 0.00 C ATOM 159 CG PRO A 12 -4.413 -6.217 -9.015 1.00 0.00 C ATOM 160 CD PRO A 12 -3.742 -5.221 -9.981 1.00 0.00 C ATOM 0 HA PRO A 12 -1.796 -4.967 -7.293 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.523 -7.144 -7.243 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.098 -5.512 -6.966 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.405 -7.225 -9.429 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.456 -5.950 -8.845 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.580 -5.666 -10.963 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.358 -4.335 -10.131 1.00 0.00 H new ATOM 168 N LYS A 13 -0.948 -7.464 -7.201 1.00 0.00 N ATOM 169 CA LYS A 13 0.003 -8.605 -7.286 1.00 0.00 C ATOM 170 C LYS A 13 -0.711 -9.873 -6.802 1.00 0.00 C ATOM 171 O LYS A 13 -1.486 -9.820 -5.867 1.00 0.00 O ATOM 172 CB LYS A 13 1.212 -8.319 -6.392 1.00 0.00 C ATOM 173 CG LYS A 13 2.496 -8.409 -7.221 1.00 0.00 C ATOM 174 CD LYS A 13 3.711 -8.258 -6.302 1.00 0.00 C ATOM 175 CE LYS A 13 4.990 -8.507 -7.103 1.00 0.00 C ATOM 176 NZ LYS A 13 5.155 -7.433 -8.122 1.00 0.00 N ATOM 0 H LYS A 13 -1.342 -7.302 -6.274 1.00 0.00 H new ATOM 0 HA LYS A 13 0.341 -8.741 -8.313 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.122 -7.328 -5.948 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.247 -9.034 -5.570 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.538 -9.365 -7.742 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.504 -7.630 -7.983 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.730 -7.258 -5.868 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.644 -8.964 -5.474 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.852 -8.526 -6.436 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.943 -9.481 -7.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.118 -7.471 -8.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.464 -7.571 -8.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.998 -6.506 -7.678 1.00 0.00 H new ATOM 190 N PRO A 14 -0.442 -10.975 -7.458 1.00 0.00 N ATOM 191 CA PRO A 14 -1.062 -12.274 -7.123 1.00 0.00 C ATOM 192 C PRO A 14 -0.416 -12.895 -5.882 1.00 0.00 C ATOM 193 O PRO A 14 -0.605 -14.059 -5.589 1.00 0.00 O ATOM 194 CB PRO A 14 -0.793 -13.130 -8.361 1.00 0.00 C ATOM 195 CG PRO A 14 0.420 -12.490 -9.075 1.00 0.00 C ATOM 196 CD PRO A 14 0.493 -11.029 -8.603 1.00 0.00 C ATOM 0 HA PRO A 14 -2.122 -12.184 -6.888 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.580 -14.162 -8.082 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.664 -13.151 -9.016 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.339 -13.022 -8.828 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.303 -12.541 -10.157 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.505 -10.756 -8.305 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.197 -10.339 -9.393 1.00 0.00 H new ATOM 204 N ALA A 15 0.338 -12.132 -5.153 1.00 0.00 N ATOM 205 CA ALA A 15 0.992 -12.678 -3.933 1.00 0.00 C ATOM 206 C ALA A 15 1.998 -11.660 -3.397 1.00 0.00 C ATOM 207 O ALA A 15 2.648 -10.960 -4.150 1.00 0.00 O ATOM 208 CB ALA A 15 1.717 -13.981 -4.281 1.00 0.00 C ATOM 0 H ALA A 15 0.533 -11.150 -5.347 1.00 0.00 H new ATOM 0 HA ALA A 15 0.236 -12.877 -3.173 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.196 -14.381 -3.387 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.999 -14.706 -4.663 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.473 -13.785 -5.041 1.00 0.00 H new ATOM 214 N CYS A 16 2.134 -11.568 -2.103 1.00 0.00 N ATOM 215 CA CYS A 16 3.101 -10.591 -1.528 1.00 0.00 C ATOM 216 C CYS A 16 4.089 -11.315 -0.617 1.00 0.00 C ATOM 217 O CYS A 16 3.823 -12.396 -0.130 1.00 0.00 O ATOM 218 CB CYS A 16 2.353 -9.539 -0.704 1.00 0.00 C ATOM 219 SG CYS A 16 3.513 -8.230 -0.250 1.00 0.00 S ATOM 0 H CYS A 16 1.619 -12.125 -1.421 1.00 0.00 H new ATOM 0 HA CYS A 16 3.636 -10.108 -2.345 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.524 -9.127 -1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.926 -9.993 0.190 1.00 0.00 H new ATOM 224 N THR A 17 5.221 -10.718 -0.363 1.00 0.00 N ATOM 225 CA THR A 17 6.210 -11.363 0.539 1.00 0.00 C ATOM 226 C THR A 17 5.541 -11.569 1.898 1.00 0.00 C ATOM 227 O THR A 17 4.331 -11.599 1.997 1.00 0.00 O ATOM 228 CB THR A 17 7.429 -10.447 0.695 1.00 0.00 C ATOM 229 OG1 THR A 17 7.001 -9.172 1.155 1.00 0.00 O ATOM 230 CG2 THR A 17 8.136 -10.300 -0.653 1.00 0.00 C ATOM 0 H THR A 17 5.501 -9.813 -0.741 1.00 0.00 H new ATOM 0 HA THR A 17 6.538 -12.319 0.130 1.00 0.00 H new ATOM 0 HB THR A 17 8.122 -10.879 1.416 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.241 -8.489 0.495 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.002 -9.648 -0.540 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.462 -11.280 -1.002 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.448 -9.867 -1.379 1.00 0.00 H new ATOM 238 N LEU A 18 6.298 -11.701 2.949 1.00 0.00 N ATOM 239 CA LEU A 18 5.659 -11.888 4.277 1.00 0.00 C ATOM 240 C LEU A 18 6.121 -10.787 5.230 1.00 0.00 C ATOM 241 O LEU A 18 5.564 -10.610 6.296 1.00 0.00 O ATOM 242 CB LEU A 18 6.031 -13.261 4.847 1.00 0.00 C ATOM 243 CG LEU A 18 7.552 -13.397 4.915 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.938 -14.207 6.156 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.054 -14.117 3.662 1.00 0.00 C ATOM 0 H LEU A 18 7.318 -11.688 2.947 1.00 0.00 H new ATOM 0 HA LEU A 18 4.576 -11.833 4.164 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.601 -13.381 5.841 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.613 -14.050 4.222 1.00 0.00 H new ATOM 0 HG LEU A 18 8.003 -12.406 4.973 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.023 -14.304 6.204 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.579 -13.697 7.050 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.487 -15.198 6.098 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.139 -14.215 3.709 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.602 -15.107 3.606 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.779 -13.542 2.777 1.00 0.00 H new ATOM 257 N GLU A 19 7.117 -10.025 4.858 1.00 0.00 N ATOM 258 CA GLU A 19 7.571 -8.935 5.748 1.00 0.00 C ATOM 259 C GLU A 19 6.369 -8.039 6.024 1.00 0.00 C ATOM 260 O GLU A 19 5.697 -7.577 5.125 1.00 0.00 O ATOM 261 CB GLU A 19 8.691 -8.145 5.070 1.00 0.00 C ATOM 262 CG GLU A 19 8.138 -7.415 3.849 1.00 0.00 C ATOM 263 CD GLU A 19 9.009 -7.715 2.628 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.918 -8.518 2.754 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.746 -7.140 1.585 1.00 0.00 O ATOM 0 H GLU A 19 7.628 -10.116 3.980 1.00 0.00 H new ATOM 0 HA GLU A 19 7.964 -9.333 6.684 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.120 -7.429 5.771 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.494 -8.818 4.771 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.111 -7.728 3.661 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.114 -6.341 4.035 1.00 0.00 H new ATOM 272 N TYR A 20 6.064 -7.833 7.263 1.00 0.00 N ATOM 273 CA TYR A 20 4.869 -7.013 7.606 1.00 0.00 C ATOM 274 C TYR A 20 5.203 -5.524 7.643 1.00 0.00 C ATOM 275 O TYR A 20 6.162 -5.088 8.249 1.00 0.00 O ATOM 276 CB TYR A 20 4.322 -7.448 8.961 1.00 0.00 C ATOM 277 CG TYR A 20 2.957 -6.842 9.181 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.939 -7.028 8.233 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.706 -6.096 10.339 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.676 -6.470 8.447 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.440 -5.538 10.552 1.00 0.00 C ATOM 282 CZ TYR A 20 0.425 -5.724 9.605 1.00 0.00 C ATOM 283 OH TYR A 20 -0.823 -5.175 9.815 1.00 0.00 O ATOM 0 H TYR A 20 6.587 -8.195 8.060 1.00 0.00 H new ATOM 0 HA TYR A 20 4.118 -7.171 6.832 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.259 -8.535 9.006 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.001 -7.135 9.755 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.132 -7.602 7.339 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.489 -5.951 11.068 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.108 -6.614 7.718 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.246 -4.964 11.446 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.504 -5.737 9.389 1.00 0.00 H new ATOM 293 N ARG A 21 4.377 -4.754 7.004 1.00 0.00 N ATOM 294 CA ARG A 21 4.549 -3.273 6.968 1.00 0.00 C ATOM 295 C ARG A 21 3.199 -2.672 6.576 1.00 0.00 C ATOM 296 O ARG A 21 2.980 -2.350 5.427 1.00 0.00 O ATOM 297 CB ARG A 21 5.608 -2.869 5.931 1.00 0.00 C ATOM 298 CG ARG A 21 6.437 -4.085 5.507 1.00 0.00 C ATOM 299 CD ARG A 21 7.362 -3.689 4.354 1.00 0.00 C ATOM 300 NE ARG A 21 8.267 -2.593 4.799 1.00 0.00 N ATOM 301 CZ ARG A 21 9.165 -2.825 5.717 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.551 -4.047 5.960 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.676 -1.832 6.394 1.00 0.00 N ATOM 0 H ARG A 21 3.565 -5.095 6.489 1.00 0.00 H new ATOM 0 HA ARG A 21 4.881 -2.911 7.941 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.123 -2.431 5.059 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.262 -2.104 6.350 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.023 -4.451 6.350 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.780 -4.898 5.198 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.947 -4.550 4.031 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.773 -3.364 3.496 1.00 0.00 H new ATOM 0 HE ARG A 21 8.185 -1.663 4.387 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.151 -4.823 5.432 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.253 -4.227 6.678 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.373 -0.877 6.205 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.378 -2.012 7.112 1.00 0.00 H new ATOM 317 N PRO A 22 2.323 -2.569 7.540 1.00 0.00 N ATOM 318 CA PRO A 22 0.953 -2.066 7.321 1.00 0.00 C ATOM 319 C PRO A 22 0.932 -0.605 6.903 1.00 0.00 C ATOM 320 O PRO A 22 1.420 0.251 7.602 1.00 0.00 O ATOM 321 CB PRO A 22 0.267 -2.269 8.680 1.00 0.00 C ATOM 322 CG PRO A 22 1.400 -2.391 9.720 1.00 0.00 C ATOM 323 CD PRO A 22 2.628 -2.902 8.948 1.00 0.00 C ATOM 0 HA PRO A 22 0.451 -2.590 6.508 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.388 -1.430 8.915 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.353 -3.165 8.673 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.606 -1.428 10.188 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.125 -3.081 10.518 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.543 -2.415 9.285 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.768 -3.974 9.084 1.00 0.00 H new ATOM 331 N LEU A 23 0.362 -0.309 5.763 1.00 0.00 N ATOM 332 CA LEU A 23 0.305 1.104 5.327 1.00 0.00 C ATOM 333 C LEU A 23 -1.134 1.612 5.470 1.00 0.00 C ATOM 334 O LEU A 23 -2.070 1.004 4.987 1.00 0.00 O ATOM 335 CB LEU A 23 0.748 1.201 3.869 1.00 0.00 C ATOM 336 CG LEU A 23 1.979 0.319 3.655 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.973 -0.210 2.229 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.247 1.143 3.888 1.00 0.00 C ATOM 0 H LEU A 23 -0.061 -0.983 5.125 1.00 0.00 H new ATOM 0 HA LEU A 23 0.968 1.712 5.943 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.060 0.884 3.210 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.979 2.236 3.615 1.00 0.00 H new ATOM 0 HG LEU A 23 1.957 -0.515 4.356 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.849 -0.840 2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.069 -0.796 2.062 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.997 0.626 1.531 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.123 0.513 3.735 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.273 1.977 3.187 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.249 1.527 4.908 1.00 0.00 H new ATOM 350 N CYS A 24 -1.310 2.725 6.128 1.00 0.00 N ATOM 351 CA CYS A 24 -2.679 3.294 6.300 1.00 0.00 C ATOM 352 C CYS A 24 -3.052 3.998 5.002 1.00 0.00 C ATOM 353 O CYS A 24 -2.599 5.091 4.737 1.00 0.00 O ATOM 354 CB CYS A 24 -2.647 4.317 7.446 1.00 0.00 C ATOM 355 SG CYS A 24 -3.927 5.591 7.233 1.00 0.00 S ATOM 0 H CYS A 24 -0.561 3.268 6.557 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.404 2.513 6.532 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.795 3.805 8.397 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.665 4.789 7.488 1.00 0.00 H new ATOM 360 N GLY A 25 -3.861 3.396 4.184 1.00 0.00 N ATOM 361 CA GLY A 25 -4.214 4.069 2.914 1.00 0.00 C ATOM 362 C GLY A 25 -4.807 5.450 3.225 1.00 0.00 C ATOM 363 O GLY A 25 -4.788 5.901 4.354 1.00 0.00 O ATOM 0 H GLY A 25 -4.287 2.482 4.337 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.330 4.172 2.285 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.933 3.468 2.357 1.00 0.00 H new ATOM 367 N SER A 26 -5.347 6.122 2.239 1.00 0.00 N ATOM 368 CA SER A 26 -5.951 7.469 2.495 1.00 0.00 C ATOM 369 C SER A 26 -7.285 7.295 3.221 1.00 0.00 C ATOM 370 O SER A 26 -7.577 7.981 4.180 1.00 0.00 O ATOM 371 CB SER A 26 -6.196 8.198 1.172 1.00 0.00 C ATOM 372 OG SER A 26 -7.173 9.211 1.371 1.00 0.00 O ATOM 0 H SER A 26 -5.397 5.800 1.272 1.00 0.00 H new ATOM 0 HA SER A 26 -5.264 8.054 3.106 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.268 8.638 0.808 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.534 7.494 0.412 1.00 0.00 H new ATOM 0 HG SER A 26 -7.332 9.682 0.527 1.00 0.00 H new ATOM 378 N ASP A 27 -8.098 6.376 2.773 1.00 0.00 N ATOM 379 CA ASP A 27 -9.413 6.153 3.439 1.00 0.00 C ATOM 380 C ASP A 27 -9.189 5.885 4.931 1.00 0.00 C ATOM 381 O ASP A 27 -10.107 5.971 5.722 1.00 0.00 O ATOM 382 CB ASP A 27 -10.126 4.954 2.803 1.00 0.00 C ATOM 383 CG ASP A 27 -9.096 3.928 2.327 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.176 3.651 3.078 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.244 3.438 1.219 1.00 0.00 O ATOM 0 H ASP A 27 -7.908 5.770 1.975 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.033 7.041 3.316 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.801 4.496 3.526 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.736 5.286 1.963 1.00 0.00 H new ATOM 390 N ASN A 28 -7.973 5.566 5.307 1.00 0.00 N ATOM 391 CA ASN A 28 -7.644 5.290 6.737 1.00 0.00 C ATOM 392 C ASN A 28 -7.763 3.791 7.014 1.00 0.00 C ATOM 393 O ASN A 28 -7.852 3.362 8.148 1.00 0.00 O ATOM 394 CB ASN A 28 -8.559 6.103 7.679 1.00 0.00 C ATOM 395 CG ASN A 28 -9.745 5.255 8.159 1.00 0.00 C ATOM 396 OD1 ASN A 28 -10.226 4.399 7.444 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.238 5.462 9.349 1.00 0.00 N ATOM 0 H ASN A 28 -7.182 5.485 4.669 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.617 5.600 6.929 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -7.985 6.452 8.538 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -8.926 6.988 7.160 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.027 4.905 9.678 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.835 6.181 9.950 1.00 0.00 H new ATOM 404 N LYS A 29 -7.748 2.989 5.988 1.00 0.00 N ATOM 405 CA LYS A 29 -7.836 1.526 6.192 1.00 0.00 C ATOM 406 C LYS A 29 -6.430 0.947 6.103 1.00 0.00 C ATOM 407 O LYS A 29 -5.698 1.197 5.166 1.00 0.00 O ATOM 408 CB LYS A 29 -8.725 0.908 5.118 1.00 0.00 C ATOM 409 CG LYS A 29 -8.530 -0.604 5.097 1.00 0.00 C ATOM 410 CD LYS A 29 -9.891 -1.300 5.192 1.00 0.00 C ATOM 411 CE LYS A 29 -10.807 -0.794 4.074 1.00 0.00 C ATOM 412 NZ LYS A 29 -12.153 -1.421 4.212 1.00 0.00 N ATOM 0 H LYS A 29 -7.678 3.289 5.016 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.269 1.306 7.168 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.770 1.147 5.316 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.480 1.329 4.143 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.021 -0.902 4.180 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.895 -0.910 5.928 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.765 -2.380 5.112 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.344 -1.104 6.164 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.893 0.291 4.123 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.379 -1.036 3.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.775 -1.078 3.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.063 -2.455 4.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.561 -1.168 5.135 1.00 0.00 H new ATOM 426 N THR A 30 -6.041 0.193 7.082 1.00 0.00 N ATOM 427 CA THR A 30 -4.671 -0.389 7.077 1.00 0.00 C ATOM 428 C THR A 30 -4.562 -1.455 5.984 1.00 0.00 C ATOM 429 O THR A 30 -5.530 -2.094 5.625 1.00 0.00 O ATOM 430 CB THR A 30 -4.389 -1.033 8.439 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.232 -0.015 9.417 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.111 -1.871 8.362 1.00 0.00 C ATOM 0 H THR A 30 -6.612 -0.049 7.892 1.00 0.00 H new ATOM 0 HA THR A 30 -3.946 0.402 6.883 1.00 0.00 H new ATOM 0 HB THR A 30 -5.223 -1.678 8.713 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.670 -0.291 10.249 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.915 -2.326 9.333 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.233 -2.653 7.612 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.273 -1.231 8.086 1.00 0.00 H new ATOM 440 N TYR A 31 -3.381 -1.670 5.474 1.00 0.00 N ATOM 441 CA TYR A 31 -3.191 -2.713 4.434 1.00 0.00 C ATOM 442 C TYR A 31 -2.070 -3.634 4.914 1.00 0.00 C ATOM 443 O TYR A 31 -1.005 -3.176 5.269 1.00 0.00 O ATOM 444 CB TYR A 31 -2.848 -2.071 3.080 1.00 0.00 C ATOM 445 CG TYR A 31 -4.134 -1.829 2.323 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.912 -2.910 1.892 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.559 -0.517 2.072 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.113 -2.679 1.207 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.760 -0.287 1.391 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.539 -1.369 0.958 1.00 0.00 C ATOM 451 OH TYR A 31 -7.727 -1.143 0.292 1.00 0.00 O ATOM 0 H TYR A 31 -2.536 -1.163 5.736 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.107 -3.285 4.286 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.315 -1.132 3.230 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.189 -2.724 2.508 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.587 -3.921 2.087 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.959 0.317 2.404 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.711 -3.513 0.871 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.087 0.724 1.199 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.874 -0.178 0.203 1.00 0.00 H new ATOM 461 N GLY A 32 -2.335 -4.919 4.981 1.00 0.00 N ATOM 462 CA GLY A 32 -1.327 -5.896 5.505 1.00 0.00 C ATOM 463 C GLY A 32 0.100 -5.415 5.257 1.00 0.00 C ATOM 464 O GLY A 32 0.910 -5.377 6.159 1.00 0.00 O ATOM 0 H GLY A 32 -3.219 -5.337 4.691 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.482 -6.042 6.574 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.474 -6.864 5.026 1.00 0.00 H new ATOM 468 N ASN A 33 0.424 -5.034 4.058 1.00 0.00 N ATOM 469 CA ASN A 33 1.801 -4.552 3.815 1.00 0.00 C ATOM 470 C ASN A 33 1.867 -3.776 2.502 1.00 0.00 C ATOM 471 O ASN A 33 0.876 -3.268 2.017 1.00 0.00 O ATOM 472 CB ASN A 33 2.795 -5.728 3.824 1.00 0.00 C ATOM 473 CG ASN A 33 2.444 -6.757 2.751 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.659 -6.492 1.864 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.012 -7.936 2.803 1.00 0.00 N ATOM 0 H ASN A 33 -0.196 -5.036 3.248 1.00 0.00 H new ATOM 0 HA ASN A 33 2.084 -3.874 4.620 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.805 -5.355 3.657 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.789 -6.205 4.804 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.796 -8.638 2.095 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.671 -8.152 3.551 1.00 0.00 H new ATOM 482 N LYS A 34 3.035 -3.636 1.952 1.00 0.00 N ATOM 483 CA LYS A 34 3.188 -2.845 0.704 1.00 0.00 C ATOM 484 C LYS A 34 2.288 -3.358 -0.419 1.00 0.00 C ATOM 485 O LYS A 34 1.660 -2.585 -1.101 1.00 0.00 O ATOM 486 CB LYS A 34 4.644 -2.908 0.249 1.00 0.00 C ATOM 487 CG LYS A 34 4.953 -4.322 -0.254 1.00 0.00 C ATOM 488 CD LYS A 34 6.460 -4.471 -0.469 1.00 0.00 C ATOM 489 CE LYS A 34 6.775 -4.373 -1.963 1.00 0.00 C ATOM 490 NZ LYS A 34 6.921 -2.941 -2.350 1.00 0.00 N ATOM 0 H LYS A 34 3.899 -4.039 2.316 1.00 0.00 H new ATOM 0 HA LYS A 34 2.893 -1.819 0.922 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.822 -2.180 -0.543 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.307 -2.650 1.075 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.603 -5.060 0.468 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.422 -4.512 -1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.995 -3.694 0.078 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.801 -5.429 -0.077 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.693 -4.916 -2.188 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.979 -4.838 -2.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.068 -2.630 -2.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.046 -2.362 -1.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.751 -2.831 -2.968 1.00 0.00 H new ATOM 504 N CYS A 35 2.235 -4.633 -0.651 1.00 0.00 N ATOM 505 CA CYS A 35 1.387 -5.129 -1.757 1.00 0.00 C ATOM 506 C CYS A 35 -0.088 -4.871 -1.447 1.00 0.00 C ATOM 507 O CYS A 35 -0.799 -4.302 -2.244 1.00 0.00 O ATOM 508 CB CYS A 35 1.629 -6.620 -1.939 1.00 0.00 C ATOM 509 SG CYS A 35 3.401 -6.958 -1.807 1.00 0.00 S ATOM 0 H CYS A 35 2.739 -5.348 -0.126 1.00 0.00 H new ATOM 0 HA CYS A 35 1.644 -4.602 -2.676 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.082 -7.184 -1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.256 -6.945 -2.911 1.00 0.00 H new ATOM 514 N ASN A 36 -0.565 -5.286 -0.309 1.00 0.00 N ATOM 515 CA ASN A 36 -2.005 -5.053 0.008 1.00 0.00 C ATOM 516 C ASN A 36 -2.337 -3.556 -0.080 1.00 0.00 C ATOM 517 O ASN A 36 -3.476 -3.179 -0.278 1.00 0.00 O ATOM 518 CB ASN A 36 -2.320 -5.564 1.412 1.00 0.00 C ATOM 519 CG ASN A 36 -2.271 -7.091 1.406 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.287 -7.746 1.279 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.122 -7.684 1.540 1.00 0.00 N ATOM 0 H ASN A 36 -0.029 -5.772 0.410 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.611 -5.594 -0.719 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.600 -5.167 2.128 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.305 -5.220 1.726 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.071 -8.703 1.539 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.272 -7.131 1.646 1.00 0.00 H new ATOM 528 N PHE A 37 -1.360 -2.695 0.066 1.00 0.00 N ATOM 529 CA PHE A 37 -1.645 -1.227 -0.012 1.00 0.00 C ATOM 530 C PHE A 37 -1.685 -0.782 -1.463 1.00 0.00 C ATOM 531 O PHE A 37 -2.623 -0.170 -1.945 1.00 0.00 O ATOM 532 CB PHE A 37 -0.528 -0.444 0.687 1.00 0.00 C ATOM 533 CG PHE A 37 -0.744 1.024 0.474 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.996 1.598 0.672 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.323 1.797 0.035 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.180 2.969 0.430 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.149 3.163 -0.203 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.105 3.749 -0.006 1.00 0.00 C ATOM 0 H PHE A 37 -0.385 -2.942 0.235 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.605 -1.037 0.469 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.521 -0.671 1.753 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.443 -0.742 0.291 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.823 0.991 1.010 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.289 1.341 -0.123 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.150 3.420 0.580 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.981 3.764 -0.538 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.243 4.804 -0.191 1.00 0.00 H new ATOM 548 N CYS A 38 -0.639 -1.075 -2.139 1.00 0.00 N ATOM 549 CA CYS A 38 -0.507 -0.682 -3.564 1.00 0.00 C ATOM 550 C CYS A 38 -1.686 -1.213 -4.371 1.00 0.00 C ATOM 551 O CYS A 38 -2.154 -0.568 -5.278 1.00 0.00 O ATOM 552 CB CYS A 38 0.794 -1.240 -4.129 1.00 0.00 C ATOM 553 SG CYS A 38 2.050 0.063 -4.146 1.00 0.00 S ATOM 0 H CYS A 38 0.161 -1.585 -1.764 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.497 0.406 -3.631 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.135 -2.081 -3.525 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.632 -1.618 -5.139 1.00 0.00 H new ATOM 558 N ASN A 39 -2.181 -2.375 -4.061 1.00 0.00 N ATOM 559 CA ASN A 39 -3.331 -2.897 -4.829 1.00 0.00 C ATOM 560 C ASN A 39 -4.466 -1.884 -4.729 1.00 0.00 C ATOM 561 O ASN A 39 -5.193 -1.656 -5.672 1.00 0.00 O ATOM 562 CB ASN A 39 -3.769 -4.231 -4.230 1.00 0.00 C ATOM 563 CG ASN A 39 -2.539 -5.098 -3.965 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.455 -4.786 -4.414 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.663 -6.186 -3.254 1.00 0.00 N ATOM 0 H ASN A 39 -1.839 -2.980 -3.314 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.060 -3.051 -5.874 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.316 -4.063 -3.302 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.448 -4.743 -4.912 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.849 -6.774 -3.076 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.574 -6.448 -2.877 1.00 0.00 H new ATOM 572 N ALA A 40 -4.601 -1.260 -3.589 1.00 0.00 N ATOM 573 CA ALA A 40 -5.670 -0.240 -3.407 1.00 0.00 C ATOM 574 C ALA A 40 -5.331 0.978 -4.262 1.00 0.00 C ATOM 575 O ALA A 40 -6.199 1.692 -4.722 1.00 0.00 O ATOM 576 CB ALA A 40 -5.724 0.166 -1.932 1.00 0.00 C ATOM 0 H ALA A 40 -4.011 -1.416 -2.771 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.637 -0.644 -3.707 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.504 0.913 -1.789 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.944 -0.710 -1.321 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.762 0.584 -1.634 1.00 0.00 H new ATOM 582 N VAL A 41 -4.075 1.206 -4.489 1.00 0.00 N ATOM 583 CA VAL A 41 -3.672 2.360 -5.336 1.00 0.00 C ATOM 584 C VAL A 41 -4.001 2.047 -6.801 1.00 0.00 C ATOM 585 O VAL A 41 -4.791 2.715 -7.431 1.00 0.00 O ATOM 586 CB VAL A 41 -2.168 2.580 -5.192 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.708 3.673 -6.159 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.861 2.997 -3.753 1.00 0.00 C ATOM 0 H VAL A 41 -3.306 0.644 -4.125 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.208 3.256 -5.024 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.638 1.657 -5.427 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.634 3.825 -6.052 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.931 3.371 -7.182 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.231 4.602 -5.933 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.788 3.156 -3.641 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.391 3.921 -3.521 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.184 2.212 -3.070 1.00 0.00 H new ATOM 598 N VAL A 42 -3.384 1.036 -7.340 1.00 0.00 N ATOM 599 CA VAL A 42 -3.615 0.656 -8.751 1.00 0.00 C ATOM 600 C VAL A 42 -5.093 0.311 -9.002 1.00 0.00 C ATOM 601 O VAL A 42 -5.531 0.258 -10.134 1.00 0.00 O ATOM 602 CB VAL A 42 -2.732 -0.553 -9.054 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.987 -1.656 -8.025 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.042 -1.068 -10.453 1.00 0.00 C ATOM 0 H VAL A 42 -2.714 0.446 -6.847 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.365 1.492 -9.404 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.684 -0.257 -9.001 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.354 -2.515 -8.248 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.755 -1.283 -7.027 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.034 -1.957 -8.066 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.413 -1.931 -10.671 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.091 -1.360 -10.509 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.845 -0.282 -11.182 1.00 0.00 H new ATOM 614 N GLU A 43 -5.874 0.091 -7.975 1.00 0.00 N ATOM 615 CA GLU A 43 -7.311 -0.229 -8.199 1.00 0.00 C ATOM 616 C GLU A 43 -8.111 1.070 -8.168 1.00 0.00 C ATOM 617 O GLU A 43 -9.134 1.204 -8.811 1.00 0.00 O ATOM 618 CB GLU A 43 -7.836 -1.166 -7.103 1.00 0.00 C ATOM 619 CG GLU A 43 -7.510 -0.635 -5.732 1.00 0.00 C ATOM 620 CD GLU A 43 -8.680 0.206 -5.220 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.600 0.435 -5.987 1.00 0.00 O ATOM 622 OE2 GLU A 43 -8.637 0.606 -4.068 1.00 0.00 O ATOM 0 H GLU A 43 -5.579 0.119 -6.999 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.418 -0.725 -9.163 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.915 -1.280 -7.205 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.397 -2.156 -7.226 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.315 -1.460 -5.048 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.603 -0.031 -5.770 1.00 0.00 H new ATOM 629 N SER A 44 -7.654 2.020 -7.405 1.00 0.00 N ATOM 630 CA SER A 44 -8.383 3.316 -7.301 1.00 0.00 C ATOM 631 C SER A 44 -7.825 4.323 -8.313 1.00 0.00 C ATOM 632 O SER A 44 -7.963 5.517 -8.147 1.00 0.00 O ATOM 633 CB SER A 44 -8.216 3.880 -5.888 1.00 0.00 C ATOM 634 OG SER A 44 -8.619 5.243 -5.877 1.00 0.00 O ATOM 0 H SER A 44 -6.803 1.956 -6.846 1.00 0.00 H new ATOM 0 HA SER A 44 -9.438 3.145 -7.513 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.815 3.306 -5.181 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.177 3.793 -5.569 1.00 0.00 H new ATOM 0 HG SER A 44 -9.055 5.462 -6.727 1.00 0.00 H new ATOM 640 N ASN A 45 -7.193 3.854 -9.355 1.00 0.00 N ATOM 641 CA ASN A 45 -6.624 4.781 -10.368 1.00 0.00 C ATOM 642 C ASN A 45 -5.497 5.606 -9.741 1.00 0.00 C ATOM 643 O ASN A 45 -4.983 6.532 -10.336 1.00 0.00 O ATOM 644 CB ASN A 45 -7.712 5.712 -10.899 1.00 0.00 C ATOM 645 CG ASN A 45 -8.401 5.065 -12.103 1.00 0.00 C ATOM 646 OD1 ASN A 45 -7.907 5.138 -13.209 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.527 4.428 -11.933 1.00 0.00 N ATOM 0 H ASN A 45 -7.047 2.863 -9.547 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.224 4.196 -11.196 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.443 5.917 -10.116 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.277 6.669 -11.187 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.991 3.992 -12.729 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.943 4.366 -11.004 1.00 0.00 H new ATOM 654 N GLY A 46 -5.101 5.267 -8.546 1.00 0.00 N ATOM 655 CA GLY A 46 -3.999 6.011 -7.873 1.00 0.00 C ATOM 656 C GLY A 46 -4.551 7.255 -7.178 1.00 0.00 C ATOM 657 O GLY A 46 -3.819 8.162 -6.834 1.00 0.00 O ATOM 0 H GLY A 46 -5.497 4.500 -8.002 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.507 5.367 -7.145 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.244 6.299 -8.605 1.00 0.00 H new ATOM 661 N THR A 47 -5.833 7.299 -6.956 1.00 0.00 N ATOM 662 CA THR A 47 -6.430 8.477 -6.266 1.00 0.00 C ATOM 663 C THR A 47 -6.560 8.159 -4.773 1.00 0.00 C ATOM 664 O THR A 47 -7.120 8.920 -4.010 1.00 0.00 O ATOM 665 CB THR A 47 -7.814 8.771 -6.849 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.757 7.861 -6.302 1.00 0.00 O ATOM 667 CG2 THR A 47 -7.778 8.620 -8.371 1.00 0.00 C ATOM 0 H THR A 47 -6.495 6.570 -7.222 1.00 0.00 H new ATOM 0 HA THR A 47 -5.793 9.350 -6.407 1.00 0.00 H new ATOM 0 HB THR A 47 -8.103 9.792 -6.598 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.328 6.992 -6.158 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.766 8.830 -8.781 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.055 9.320 -8.789 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.488 7.602 -8.629 1.00 0.00 H new ATOM 675 N LEU A 48 -6.047 7.032 -4.359 1.00 0.00 N ATOM 676 CA LEU A 48 -6.128 6.635 -2.942 1.00 0.00 C ATOM 677 C LEU A 48 -5.054 7.374 -2.146 1.00 0.00 C ATOM 678 O LEU A 48 -5.325 8.322 -1.437 1.00 0.00 O ATOM 679 CB LEU A 48 -5.894 5.121 -2.889 1.00 0.00 C ATOM 680 CG LEU A 48 -5.448 4.678 -1.499 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.673 4.495 -0.617 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.698 3.352 -1.622 1.00 0.00 C ATOM 0 H LEU A 48 -5.568 6.363 -4.962 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.097 6.885 -2.510 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.811 4.599 -3.163 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.137 4.842 -3.622 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.794 5.429 -1.056 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.361 4.178 0.378 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.213 5.439 -0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.324 3.737 -1.051 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.374 3.024 -0.634 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.357 2.600 -2.055 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.827 3.485 -2.264 1.00 0.00 H new ATOM 694 N THR A 49 -3.846 6.911 -2.239 1.00 0.00 N ATOM 695 CA THR A 49 -2.732 7.524 -1.483 1.00 0.00 C ATOM 696 C THR A 49 -2.958 7.249 -0.015 1.00 0.00 C ATOM 697 O THR A 49 -4.060 7.026 0.413 1.00 0.00 O ATOM 698 CB THR A 49 -2.673 9.021 -1.723 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.553 9.688 -0.830 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.070 9.309 -3.157 1.00 0.00 C ATOM 0 H THR A 49 -3.579 6.116 -2.820 1.00 0.00 H new ATOM 0 HA THR A 49 -1.786 7.097 -1.815 1.00 0.00 H new ATOM 0 HB THR A 49 -1.659 9.381 -1.548 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.467 9.360 -0.965 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.030 10.383 -3.337 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.382 8.802 -3.834 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.084 8.949 -3.333 1.00 0.00 H new ATOM 708 N LEU A 50 -1.921 7.218 0.747 1.00 0.00 N ATOM 709 CA LEU A 50 -2.071 6.903 2.189 1.00 0.00 C ATOM 710 C LEU A 50 -1.787 8.136 3.060 1.00 0.00 C ATOM 711 O LEU A 50 -1.474 9.200 2.564 1.00 0.00 O ATOM 712 CB LEU A 50 -1.131 5.722 2.475 1.00 0.00 C ATOM 713 CG LEU A 50 0.039 6.069 3.397 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.362 4.824 4.197 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.259 6.462 2.559 1.00 0.00 C ATOM 0 H LEU A 50 -0.966 7.397 0.438 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.094 6.622 2.438 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.707 4.913 2.924 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.737 5.347 1.530 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.219 6.902 4.051 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.195 5.030 4.870 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.511 4.529 4.779 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.635 4.016 3.518 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.090 6.708 3.220 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.542 5.629 1.915 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.015 7.329 1.945 1.00 0.00 H new ATOM 727 N SER A 51 -1.892 7.996 4.362 1.00 0.00 N ATOM 728 CA SER A 51 -1.627 9.145 5.264 1.00 0.00 C ATOM 729 C SER A 51 -0.316 8.880 5.994 1.00 0.00 C ATOM 730 O SER A 51 0.423 9.784 6.331 1.00 0.00 O ATOM 731 CB SER A 51 -2.735 9.274 6.319 1.00 0.00 C ATOM 732 OG SER A 51 -3.060 10.644 6.503 1.00 0.00 O ATOM 0 H SER A 51 -2.151 7.129 4.832 1.00 0.00 H new ATOM 0 HA SER A 51 -1.585 10.060 4.673 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.619 8.719 6.003 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.406 8.838 7.262 1.00 0.00 H new ATOM 0 HG SER A 51 -3.768 10.725 7.175 1.00 0.00 H new ATOM 738 N HIS A 52 -0.038 7.633 6.255 1.00 0.00 N ATOM 739 CA HIS A 52 1.207 7.282 6.983 1.00 0.00 C ATOM 740 C HIS A 52 1.409 5.772 6.953 1.00 0.00 C ATOM 741 O HIS A 52 0.481 5.013 6.756 1.00 0.00 O ATOM 742 CB HIS A 52 1.068 7.717 8.437 1.00 0.00 C ATOM 743 CG HIS A 52 -0.030 6.910 9.082 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.127 6.314 10.324 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.296 6.562 8.660 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.008 5.645 10.602 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.906 5.767 9.623 1.00 0.00 N ATOM 0 H HIS A 52 -0.624 6.840 5.993 1.00 0.00 H new ATOM 0 HA HIS A 52 2.054 7.780 6.511 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.008 7.567 8.967 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.837 8.781 8.492 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.745 6.861 7.724 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.171 5.079 11.507 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.842 5.363 9.589 1.00 0.00 H new ATOM 755 N PHE A 53 2.610 5.332 7.169 1.00 0.00 N ATOM 756 CA PHE A 53 2.875 3.868 7.178 1.00 0.00 C ATOM 757 C PHE A 53 2.244 3.252 8.430 1.00 0.00 C ATOM 758 O PHE A 53 1.476 3.886 9.126 1.00 0.00 O ATOM 759 CB PHE A 53 4.385 3.615 7.185 1.00 0.00 C ATOM 760 CG PHE A 53 4.941 3.888 5.809 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.045 5.205 5.349 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.349 2.826 4.992 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.557 5.462 4.072 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.861 3.082 3.714 1.00 0.00 C ATOM 765 CZ PHE A 53 5.965 4.401 3.254 1.00 0.00 C ATOM 0 H PHE A 53 3.424 5.922 7.341 1.00 0.00 H new ATOM 0 HA PHE A 53 2.442 3.413 6.287 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.870 4.257 7.920 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.592 2.585 7.476 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.730 6.024 5.979 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.269 1.809 5.348 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.637 6.479 3.717 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.175 2.263 3.084 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.360 4.600 2.269 1.00 0.00 H new ATOM 775 N GLY A 54 2.557 2.021 8.716 1.00 0.00 N ATOM 776 CA GLY A 54 1.976 1.356 9.913 1.00 0.00 C ATOM 777 C GLY A 54 0.456 1.250 9.765 1.00 0.00 C ATOM 778 O GLY A 54 -0.104 1.514 8.718 1.00 0.00 O ATOM 0 H GLY A 54 3.195 1.443 8.168 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.408 0.363 10.033 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.224 1.923 10.811 1.00 0.00 H new ATOM 782 N LYS A 55 -0.219 0.888 10.817 1.00 0.00 N ATOM 783 CA LYS A 55 -1.709 0.782 10.752 1.00 0.00 C ATOM 784 C LYS A 55 -2.337 2.120 11.146 1.00 0.00 C ATOM 785 O LYS A 55 -1.903 2.776 12.072 1.00 0.00 O ATOM 786 CB LYS A 55 -2.230 -0.314 11.699 1.00 0.00 C ATOM 787 CG LYS A 55 -1.073 -0.995 12.437 1.00 0.00 C ATOM 788 CD LYS A 55 -1.624 -2.087 13.355 1.00 0.00 C ATOM 789 CE LYS A 55 -1.082 -3.447 12.912 1.00 0.00 C ATOM 790 NZ LYS A 55 -2.193 -4.257 12.335 1.00 0.00 N ATOM 0 H LYS A 55 0.193 0.660 11.722 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.985 0.522 9.730 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.921 0.122 12.421 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.790 -1.056 11.130 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.374 -1.426 11.720 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.518 -0.261 13.021 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.337 -1.888 14.388 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.713 -2.089 13.322 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.292 -3.313 12.173 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.639 -3.969 13.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.477 -4.990 13.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.005 -3.639 12.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.873 -4.707 11.454 1.00 0.00 H new ATOM 804 N CYS A 56 -3.363 2.528 10.449 1.00 0.00 N ATOM 805 CA CYS A 56 -4.026 3.819 10.778 1.00 0.00 C ATOM 806 C CYS A 56 -4.769 3.687 12.110 1.00 0.00 C ATOM 807 O CYS A 56 -4.726 4.629 12.885 1.00 0.00 O ATOM 808 CB CYS A 56 -5.020 4.175 9.672 1.00 0.00 C ATOM 809 SG CYS A 56 -4.691 5.853 9.084 1.00 0.00 S ATOM 810 OXT CYS A 56 -5.368 2.648 12.331 1.00 0.00 O ATOM 0 H CYS A 56 -3.770 2.020 9.664 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.274 4.604 10.859 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.934 3.466 8.849 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.040 4.104 10.048 1.00 0.00 H new