USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 191 hydrogens (2 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 8 SER OG : rot -111:sc= 0.178 USER MOD Set 1.2: A 13 GLN : amide:sc= -1.19 K(o=-1,f=-3.7!) USER MOD Single : A 1 HIS : no HD1:sc=-0.00744 X(o=-0.0074,f=0) USER MOD Single : A 1 HIS N :NH3+ -136:sc= 1.13 (180deg=-0.255!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -75:sc= 1.02 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.0556 X(o=-0.056,f=-0.19) USER MOD Single : A 21 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0501) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.269 -2.266 -10.994 1.00 0.00 N ATOM 2 CA HIS A 1 2.593 -2.870 -10.897 1.00 0.00 C ATOM 3 C HIS A 1 2.898 -3.200 -9.439 1.00 0.00 C ATOM 4 O HIS A 1 2.852 -2.328 -8.572 1.00 0.00 O ATOM 5 CB HIS A 1 3.663 -1.912 -11.479 1.00 0.00 C ATOM 6 CG HIS A 1 5.067 -2.458 -11.490 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.646 -3.071 -12.579 1.00 0.00 N ATOM 8 CD2 HIS A 1 6.010 -2.469 -10.512 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.883 -3.434 -12.245 1.00 0.00 C ATOM 10 NE2 HIS A 1 7.158 -3.091 -10.993 1.00 0.00 N ATOM 0 H1 HIS A 1 0.756 -2.681 -11.798 1.00 0.00 H new ATOM 0 H2 HIS A 1 0.741 -2.445 -10.116 1.00 0.00 H new ATOM 0 H3 HIS A 1 1.365 -1.240 -11.137 1.00 0.00 H new ATOM 0 HA HIS A 1 2.613 -3.792 -11.477 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.381 -1.654 -12.500 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.653 -0.987 -10.902 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.888 -2.060 -9.520 1.00 0.00 H new ATOM 0 HE1 HIS A 1 7.571 -3.940 -12.906 1.00 0.00 H new ATOM 0 HE2 HIS A 1 8.030 -3.250 -10.488 1.00 0.00 H new ATOM 20 N GLY A 2 3.210 -4.449 -9.179 1.00 0.00 N ATOM 21 CA GLY A 2 3.531 -4.876 -7.839 1.00 0.00 C ATOM 22 C GLY A 2 2.341 -5.479 -7.140 1.00 0.00 C ATOM 23 O GLY A 2 2.333 -5.614 -5.912 1.00 0.00 O ATOM 0 H GLY A 2 3.248 -5.188 -9.881 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.339 -5.606 -7.875 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.896 -4.025 -7.265 1.00 0.00 H new ATOM 27 N GLU A 3 1.335 -5.850 -7.922 1.00 0.00 N ATOM 28 CA GLU A 3 0.103 -6.435 -7.403 1.00 0.00 C ATOM 29 C GLU A 3 0.396 -7.714 -6.656 1.00 0.00 C ATOM 30 O GLU A 3 1.287 -8.476 -7.036 1.00 0.00 O ATOM 31 CB GLU A 3 -0.920 -6.705 -8.517 1.00 0.00 C ATOM 32 CG GLU A 3 -1.593 -5.470 -9.110 1.00 0.00 C ATOM 33 CD GLU A 3 -0.634 -4.510 -9.742 1.00 0.00 C ATOM 34 OE1 GLU A 3 -0.072 -4.822 -10.796 1.00 0.00 O ATOM 35 OE2 GLU A 3 -0.429 -3.411 -9.207 1.00 0.00 O ATOM 0 H GLU A 3 1.350 -5.754 -8.937 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.333 -5.708 -6.718 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.420 -7.245 -9.321 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.694 -7.364 -8.123 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.322 -5.787 -9.856 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.145 -4.955 -8.324 1.00 0.00 H new ATOM 42 N GLY A 4 -0.329 -7.941 -5.603 1.00 0.00 N ATOM 43 CA GLY A 4 -0.091 -9.104 -4.777 1.00 0.00 C ATOM 44 C GLY A 4 0.752 -8.728 -3.587 1.00 0.00 C ATOM 45 O GLY A 4 0.419 -9.046 -2.443 1.00 0.00 O ATOM 0 H GLY A 4 -1.092 -7.341 -5.289 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.040 -9.523 -4.443 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.411 -9.877 -5.359 1.00 0.00 H new ATOM 49 N THR A 5 1.846 -8.056 -3.856 1.00 0.00 N ATOM 50 CA THR A 5 2.702 -7.511 -2.828 1.00 0.00 C ATOM 51 C THR A 5 2.073 -6.230 -2.318 1.00 0.00 C ATOM 52 O THR A 5 1.970 -5.982 -1.112 1.00 0.00 O ATOM 53 CB THR A 5 4.091 -7.176 -3.425 1.00 0.00 C ATOM 54 OG1 THR A 5 4.725 -8.377 -3.907 1.00 0.00 O ATOM 55 CG2 THR A 5 4.991 -6.457 -2.418 1.00 0.00 C ATOM 0 H THR A 5 2.171 -7.870 -4.805 1.00 0.00 H new ATOM 0 HA THR A 5 2.819 -8.236 -2.022 1.00 0.00 H new ATOM 0 HB THR A 5 3.936 -6.493 -4.260 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.602 -8.155 -4.284 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.955 -6.242 -2.880 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.520 -5.524 -2.110 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.141 -7.093 -1.545 1.00 0.00 H new ATOM 63 N PHE A 6 1.627 -5.443 -3.245 1.00 0.00 N ATOM 64 CA PHE A 6 1.085 -4.187 -2.954 1.00 0.00 C ATOM 65 C PHE A 6 -0.226 -4.057 -3.677 1.00 0.00 C ATOM 66 O PHE A 6 -0.293 -4.226 -4.895 1.00 0.00 O ATOM 67 CB PHE A 6 2.062 -3.124 -3.439 1.00 0.00 C ATOM 68 CG PHE A 6 1.818 -1.755 -2.907 1.00 0.00 C ATOM 69 CD1 PHE A 6 0.949 -0.881 -3.535 1.00 0.00 C ATOM 70 CD2 PHE A 6 2.478 -1.340 -1.779 1.00 0.00 C ATOM 71 CE1 PHE A 6 0.748 0.382 -3.033 1.00 0.00 C ATOM 72 CE2 PHE A 6 2.289 -0.088 -1.274 1.00 0.00 C ATOM 73 CZ PHE A 6 1.424 0.783 -1.896 1.00 0.00 C ATOM 0 H PHE A 6 1.637 -5.675 -4.238 1.00 0.00 H new ATOM 0 HA PHE A 6 0.919 -4.066 -1.884 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.072 -3.429 -3.166 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.024 -3.087 -4.528 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.425 -1.194 -4.426 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.159 -2.016 -1.283 1.00 0.00 H new ATOM 0 HE1 PHE A 6 0.065 1.059 -3.525 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.819 0.221 -0.385 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.274 1.776 -1.498 1.00 0.00 H new ATOM 83 N THR A 7 -1.247 -3.825 -2.939 1.00 0.00 N ATOM 84 CA THR A 7 -2.528 -3.563 -3.494 1.00 0.00 C ATOM 85 C THR A 7 -2.835 -2.077 -3.273 1.00 0.00 C ATOM 86 O THR A 7 -3.175 -1.357 -4.229 1.00 0.00 O ATOM 87 CB THR A 7 -3.630 -4.539 -2.933 1.00 0.00 C ATOM 88 OG1 THR A 7 -4.945 -4.148 -3.332 1.00 0.00 O ATOM 89 CG2 THR A 7 -3.564 -4.687 -1.422 1.00 0.00 C ATOM 0 H THR A 7 -1.220 -3.811 -1.919 1.00 0.00 H new ATOM 0 HA THR A 7 -2.531 -3.762 -4.566 1.00 0.00 H new ATOM 0 HB THR A 7 -3.413 -5.513 -3.372 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.599 -4.779 -2.966 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.345 -5.370 -1.089 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.589 -5.084 -1.137 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.710 -3.713 -0.954 1.00 0.00 H new ATOM 97 N SER A 8 -2.627 -1.633 -2.020 1.00 0.00 N ATOM 98 CA SER A 8 -2.713 -0.256 -1.579 1.00 0.00 C ATOM 99 C SER A 8 -2.811 -0.255 -0.064 1.00 0.00 C ATOM 100 O SER A 8 -3.876 -0.519 0.499 1.00 0.00 O ATOM 101 CB SER A 8 -3.917 0.498 -2.162 1.00 0.00 C ATOM 102 OG SER A 8 -3.825 1.890 -1.885 1.00 0.00 O ATOM 0 H SER A 8 -2.383 -2.268 -1.260 1.00 0.00 H new ATOM 0 HA SER A 8 -1.822 0.262 -1.933 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.964 0.340 -3.239 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.840 0.099 -1.741 1.00 0.00 H new ATOM 0 HG SER A 8 -4.518 2.141 -1.239 1.00 0.00 H new ATOM 108 N ASP A 9 -1.702 -0.047 0.599 1.00 0.00 N ATOM 109 CA ASP A 9 -1.723 0.032 2.052 1.00 0.00 C ATOM 110 C ASP A 9 -1.885 1.449 2.456 1.00 0.00 C ATOM 111 O ASP A 9 -1.016 2.279 2.146 1.00 0.00 O ATOM 112 CB ASP A 9 -0.461 -0.497 2.688 1.00 0.00 C ATOM 113 CG ASP A 9 -0.539 -0.426 4.188 1.00 0.00 C ATOM 114 OD1 ASP A 9 -1.353 -1.145 4.784 1.00 0.00 O ATOM 115 OD2 ASP A 9 0.178 0.382 4.785 1.00 0.00 O ATOM 0 H ASP A 9 -0.783 0.070 0.172 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.554 -0.586 2.393 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.299 -1.529 2.378 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.395 0.079 2.338 1.00 0.00 H new ATOM 120 N CYS A 10 -2.943 1.726 3.174 1.00 0.00 N ATOM 121 CA CYS A 10 -3.279 3.073 3.561 1.00 0.00 C ATOM 122 C CYS A 10 -2.162 3.712 4.372 1.00 0.00 C ATOM 123 O CYS A 10 -1.868 4.902 4.202 1.00 0.00 O ATOM 124 CB CYS A 10 -4.583 3.117 4.342 1.00 0.00 C ATOM 125 SG CYS A 10 -5.283 4.785 4.437 1.00 0.00 S ATOM 0 H CYS A 10 -3.599 1.020 3.509 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.409 3.646 2.643 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.306 2.450 3.872 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.411 2.741 5.351 1.00 0.00 H new ATOM 130 N SER A 11 -1.485 2.917 5.196 1.00 0.00 N ATOM 131 CA SER A 11 -0.426 3.451 5.986 1.00 0.00 C ATOM 132 C SER A 11 0.720 3.881 5.099 1.00 0.00 C ATOM 133 O SER A 11 1.240 4.974 5.263 1.00 0.00 O ATOM 134 CB SER A 11 0.040 2.496 7.093 1.00 0.00 C ATOM 135 OG SER A 11 0.966 3.145 7.977 1.00 0.00 O ATOM 0 H SER A 11 -1.661 1.920 5.320 1.00 0.00 H new ATOM 0 HA SER A 11 -0.818 4.327 6.502 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.822 2.142 7.659 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.511 1.619 6.648 1.00 0.00 H new ATOM 0 HG SER A 11 1.839 3.221 7.538 1.00 0.00 H new ATOM 141 N LYS A 12 1.046 3.069 4.107 1.00 0.00 N ATOM 142 CA LYS A 12 2.138 3.391 3.211 1.00 0.00 C ATOM 143 C LYS A 12 1.792 4.616 2.415 1.00 0.00 C ATOM 144 O LYS A 12 2.611 5.506 2.266 1.00 0.00 O ATOM 145 CB LYS A 12 2.463 2.221 2.302 1.00 0.00 C ATOM 146 CG LYS A 12 2.825 0.992 3.086 1.00 0.00 C ATOM 147 CD LYS A 12 3.116 -0.191 2.207 1.00 0.00 C ATOM 148 CE LYS A 12 3.203 -1.423 3.059 1.00 0.00 C ATOM 149 NZ LYS A 12 3.572 -2.634 2.296 1.00 0.00 N ATOM 0 H LYS A 12 0.572 2.189 3.905 1.00 0.00 H new ATOM 0 HA LYS A 12 3.030 3.597 3.803 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.605 2.006 1.664 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.290 2.490 1.644 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.698 1.204 3.704 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.008 0.744 3.763 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.332 -0.306 1.458 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.051 -0.039 1.668 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.938 -1.260 3.848 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.243 -1.588 3.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.616 -3.450 2.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.859 -2.811 1.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.502 -2.494 1.851 1.00 0.00 H new ATOM 163 N GLN A 13 0.542 4.688 1.972 1.00 0.00 N ATOM 164 CA GLN A 13 0.054 5.841 1.243 1.00 0.00 C ATOM 165 C GLN A 13 0.225 7.123 2.059 1.00 0.00 C ATOM 166 O GLN A 13 0.737 8.124 1.561 1.00 0.00 O ATOM 167 CB GLN A 13 -1.423 5.697 0.870 1.00 0.00 C ATOM 168 CG GLN A 13 -1.794 4.463 0.051 1.00 0.00 C ATOM 169 CD GLN A 13 -0.868 4.199 -1.121 1.00 0.00 C ATOM 170 OE1 GLN A 13 -0.216 5.098 -1.644 1.00 0.00 O ATOM 171 NE2 GLN A 13 -0.891 3.002 -1.605 1.00 0.00 N ATOM 0 H GLN A 13 -0.152 3.953 2.109 1.00 0.00 H new ATOM 0 HA GLN A 13 0.648 5.900 0.331 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.009 5.687 1.789 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.723 6.583 0.310 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.793 3.591 0.705 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.811 4.580 -0.322 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.443 2.277 -1.147 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.357 2.781 -2.446 1.00 0.00 H new ATOM 180 N CYS A 14 -0.186 7.084 3.303 1.00 0.00 N ATOM 181 CA CYS A 14 -0.116 8.249 4.168 1.00 0.00 C ATOM 182 C CYS A 14 1.324 8.566 4.604 1.00 0.00 C ATOM 183 O CYS A 14 1.694 9.742 4.747 1.00 0.00 O ATOM 184 CB CYS A 14 -1.056 8.086 5.360 1.00 0.00 C ATOM 185 SG CYS A 14 -2.806 7.854 4.864 1.00 0.00 S ATOM 0 H CYS A 14 -0.577 6.253 3.747 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.451 9.112 3.592 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.736 7.230 5.954 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.979 8.965 6.000 1.00 0.00 H new ATOM 190 N GLU A 15 2.148 7.539 4.757 1.00 0.00 N ATOM 191 CA GLU A 15 3.547 7.735 5.116 1.00 0.00 C ATOM 192 C GLU A 15 4.355 8.236 3.917 1.00 0.00 C ATOM 193 O GLU A 15 5.346 8.950 4.082 1.00 0.00 O ATOM 194 CB GLU A 15 4.149 6.477 5.741 1.00 0.00 C ATOM 195 CG GLU A 15 3.481 6.100 7.057 1.00 0.00 C ATOM 196 CD GLU A 15 4.070 4.879 7.698 1.00 0.00 C ATOM 197 OE1 GLU A 15 3.604 3.743 7.416 1.00 0.00 O ATOM 198 OE2 GLU A 15 4.994 5.024 8.525 1.00 0.00 O ATOM 0 H GLU A 15 1.874 6.564 4.639 1.00 0.00 H new ATOM 0 HA GLU A 15 3.594 8.511 5.880 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.056 5.647 5.040 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.214 6.634 5.910 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.561 6.938 7.749 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.419 5.932 6.881 1.00 0.00 H new ATOM 205 N GLU A 16 3.927 7.874 2.714 1.00 0.00 N ATOM 206 CA GLU A 16 4.519 8.428 1.507 1.00 0.00 C ATOM 207 C GLU A 16 3.978 9.830 1.269 1.00 0.00 C ATOM 208 O GLU A 16 4.543 10.607 0.512 1.00 0.00 O ATOM 209 CB GLU A 16 4.293 7.531 0.280 1.00 0.00 C ATOM 210 CG GLU A 16 5.034 6.202 0.345 1.00 0.00 C ATOM 211 CD GLU A 16 4.865 5.371 -0.903 1.00 0.00 C ATOM 212 OE1 GLU A 16 5.626 5.580 -1.882 1.00 0.00 O ATOM 213 OE2 GLU A 16 4.004 4.489 -0.937 1.00 0.00 O ATOM 0 H GLU A 16 3.176 7.203 2.550 1.00 0.00 H new ATOM 0 HA GLU A 16 5.598 8.479 1.655 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.226 7.336 0.176 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.608 8.069 -0.614 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.095 6.391 0.508 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.676 5.634 1.204 1.00 0.00 H new ATOM 220 N GLY A 17 2.868 10.130 1.924 1.00 0.00 N ATOM 221 CA GLY A 17 2.289 11.449 1.872 1.00 0.00 C ATOM 222 C GLY A 17 1.365 11.628 0.708 1.00 0.00 C ATOM 223 O GLY A 17 1.242 12.725 0.172 1.00 0.00 O ATOM 0 H GLY A 17 2.351 9.466 2.501 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.743 11.639 2.796 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.087 12.190 1.815 1.00 0.00 H new ATOM 227 N ILE A 18 0.705 10.564 0.312 1.00 0.00 N ATOM 228 CA ILE A 18 -0.179 10.623 -0.819 1.00 0.00 C ATOM 229 C ILE A 18 -1.618 10.849 -0.371 1.00 0.00 C ATOM 230 O ILE A 18 -2.058 11.988 -0.274 1.00 0.00 O ATOM 231 CB ILE A 18 -0.070 9.367 -1.716 1.00 0.00 C ATOM 232 CG1 ILE A 18 1.402 9.077 -2.019 1.00 0.00 C ATOM 233 CG2 ILE A 18 -0.833 9.595 -3.027 1.00 0.00 C ATOM 234 CD1 ILE A 18 1.622 7.817 -2.807 1.00 0.00 C ATOM 0 H ILE A 18 0.766 9.649 0.759 1.00 0.00 H new ATOM 0 HA ILE A 18 0.133 11.474 -1.425 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.505 8.515 -1.193 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.822 9.918 -2.571 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.950 9.007 -1.079 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.752 8.707 -3.654 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.883 9.790 -2.808 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.407 10.450 -3.552 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.689 7.679 -2.982 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.233 6.966 -2.248 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.104 7.891 -3.763 1.00 0.00 H new ATOM 246 N GLY A 19 -2.343 9.770 -0.075 1.00 0.00 N ATOM 247 CA GLY A 19 -3.728 9.918 0.341 1.00 0.00 C ATOM 248 C GLY A 19 -4.599 10.390 -0.811 1.00 0.00 C ATOM 249 O GLY A 19 -5.590 11.084 -0.608 1.00 0.00 O ATOM 0 H GLY A 19 -2.001 8.810 -0.115 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.102 8.965 0.717 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.790 10.631 1.163 1.00 0.00 H new ATOM 253 N HIS A 20 -4.222 10.017 -2.012 1.00 0.00 N ATOM 254 CA HIS A 20 -4.891 10.468 -3.209 1.00 0.00 C ATOM 255 C HIS A 20 -5.227 9.277 -4.072 1.00 0.00 C ATOM 256 O HIS A 20 -4.336 8.514 -4.426 1.00 0.00 O ATOM 257 CB HIS A 20 -3.985 11.445 -3.976 1.00 0.00 C ATOM 258 CG HIS A 20 -4.588 11.966 -5.248 1.00 0.00 C ATOM 259 ND1 HIS A 20 -3.988 11.866 -6.479 1.00 0.00 N ATOM 260 CD2 HIS A 20 -5.765 12.596 -5.457 1.00 0.00 C ATOM 261 CE1 HIS A 20 -4.798 12.421 -7.382 1.00 0.00 C ATOM 262 NE2 HIS A 20 -5.897 12.884 -6.811 1.00 0.00 N ATOM 0 H HIS A 20 -3.438 9.388 -2.186 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.812 10.986 -2.941 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.746 12.288 -3.328 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.045 10.945 -4.210 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.489 12.838 -4.693 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.585 12.484 -8.439 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.678 13.354 -7.268 1.00 0.00 H new ATOM 270 N LYS A 21 -6.512 9.141 -4.404 1.00 0.00 N ATOM 271 CA LYS A 21 -7.065 8.027 -5.197 1.00 0.00 C ATOM 272 C LYS A 21 -7.168 6.783 -4.355 1.00 0.00 C ATOM 273 O LYS A 21 -7.306 5.667 -4.865 1.00 0.00 O ATOM 274 CB LYS A 21 -6.298 7.782 -6.524 1.00 0.00 C ATOM 275 CG LYS A 21 -6.254 9.004 -7.457 1.00 0.00 C ATOM 276 CD LYS A 21 -7.650 9.489 -7.865 1.00 0.00 C ATOM 277 CE LYS A 21 -8.401 8.480 -8.733 1.00 0.00 C ATOM 278 NZ LYS A 21 -7.760 8.273 -10.047 1.00 0.00 N ATOM 0 H LYS A 21 -7.221 9.818 -4.124 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.071 8.315 -5.501 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.277 7.479 -6.291 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.764 6.951 -7.053 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.723 9.816 -6.960 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.686 8.752 -8.352 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.234 9.694 -6.968 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.558 10.430 -8.408 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.460 7.527 -8.207 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.424 8.825 -8.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.377 7.688 -10.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.604 9.193 -10.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.847 7.792 -9.916 1.00 0.00 H new ATOM 292 N TYR A 22 -7.173 6.996 -3.052 1.00 0.00 N ATOM 293 CA TYR A 22 -7.240 5.941 -2.079 1.00 0.00 C ATOM 294 C TYR A 22 -8.369 6.311 -1.136 1.00 0.00 C ATOM 295 O TYR A 22 -8.165 7.047 -0.174 1.00 0.00 O ATOM 296 CB TYR A 22 -5.890 5.795 -1.312 1.00 0.00 C ATOM 297 CG TYR A 22 -4.680 5.776 -2.233 1.00 0.00 C ATOM 298 CD1 TYR A 22 -4.673 4.988 -3.370 1.00 0.00 C ATOM 299 CD2 TYR A 22 -3.570 6.579 -1.994 1.00 0.00 C ATOM 300 CE1 TYR A 22 -3.623 4.997 -4.244 1.00 0.00 C ATOM 301 CE2 TYR A 22 -2.509 6.581 -2.868 1.00 0.00 C ATOM 302 CZ TYR A 22 -2.541 5.796 -3.993 1.00 0.00 C ATOM 303 OH TYR A 22 -1.481 5.811 -4.866 1.00 0.00 O ATOM 0 H TYR A 22 -7.129 7.928 -2.641 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.423 4.977 -2.554 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.789 6.619 -0.606 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.909 4.875 -0.727 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.520 4.349 -3.572 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.541 7.206 -1.115 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.647 4.377 -5.128 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.648 7.202 -2.669 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.797 6.433 -4.540 1.00 0.00 H new ATOM 313 N PRO A 23 -9.590 5.830 -1.425 1.00 0.00 N ATOM 314 CA PRO A 23 -10.837 6.248 -0.728 1.00 0.00 C ATOM 315 C PRO A 23 -10.871 5.913 0.760 1.00 0.00 C ATOM 316 O PRO A 23 -11.680 6.443 1.522 1.00 0.00 O ATOM 317 CB PRO A 23 -11.923 5.485 -1.487 1.00 0.00 C ATOM 318 CG PRO A 23 -11.225 4.320 -2.081 1.00 0.00 C ATOM 319 CD PRO A 23 -9.876 4.822 -2.467 1.00 0.00 C ATOM 0 HA PRO A 23 -10.951 7.332 -0.740 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.723 5.168 -0.819 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.379 6.108 -2.257 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.150 3.501 -1.366 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.765 3.938 -2.947 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -9.134 4.024 -2.472 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.878 5.261 -3.465 1.00 0.00 H new ATOM 327 N PHE A 24 -9.986 5.072 1.152 1.00 0.00 N ATOM 328 CA PHE A 24 -9.866 4.624 2.506 1.00 0.00 C ATOM 329 C PHE A 24 -8.801 5.414 3.247 1.00 0.00 C ATOM 330 O PHE A 24 -8.475 5.098 4.387 1.00 0.00 O ATOM 331 CB PHE A 24 -9.568 3.110 2.525 1.00 0.00 C ATOM 332 CG PHE A 24 -8.632 2.676 1.426 1.00 0.00 C ATOM 333 CD1 PHE A 24 -9.144 2.320 0.192 1.00 0.00 C ATOM 334 CD2 PHE A 24 -7.267 2.654 1.607 1.00 0.00 C ATOM 335 CE1 PHE A 24 -8.327 1.953 -0.835 1.00 0.00 C ATOM 336 CE2 PHE A 24 -6.430 2.287 0.574 1.00 0.00 C ATOM 337 CZ PHE A 24 -6.963 1.936 -0.653 1.00 0.00 C ATOM 0 H PHE A 24 -9.298 4.657 0.524 1.00 0.00 H new ATOM 0 HA PHE A 24 -10.809 4.796 3.025 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.135 2.843 3.489 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -10.505 2.561 2.434 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -10.213 2.333 0.039 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -6.849 2.926 2.565 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.749 1.676 -1.790 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.360 2.274 0.723 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.311 1.650 -1.465 1.00 0.00 H new ATOM 347 N CYS A 25 -8.282 6.449 2.615 1.00 0.00 N ATOM 348 CA CYS A 25 -7.248 7.257 3.218 1.00 0.00 C ATOM 349 C CYS A 25 -7.579 8.731 3.155 1.00 0.00 C ATOM 350 O CYS A 25 -7.712 9.306 2.071 1.00 0.00 O ATOM 351 CB CYS A 25 -5.911 7.044 2.510 1.00 0.00 C ATOM 352 SG CYS A 25 -5.311 5.335 2.487 1.00 0.00 S ATOM 0 H CYS A 25 -8.563 6.748 1.681 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.180 6.945 4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.004 7.393 1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.160 7.669 2.992 1.00 0.00 H new ATOM 357 N HIS A 26 -7.752 9.336 4.293 1.00 0.00 N ATOM 358 CA HIS A 26 -7.834 10.765 4.358 1.00 0.00 C ATOM 359 C HIS A 26 -6.557 11.232 4.986 1.00 0.00 C ATOM 360 O HIS A 26 -6.388 11.172 6.201 1.00 0.00 O ATOM 361 CB HIS A 26 -9.051 11.254 5.156 1.00 0.00 C ATOM 362 CG HIS A 26 -10.361 10.949 4.507 1.00 0.00 C ATOM 363 ND1 HIS A 26 -11.234 9.968 4.936 1.00 0.00 N ATOM 364 CD2 HIS A 26 -10.950 11.537 3.446 1.00 0.00 C ATOM 365 CE1 HIS A 26 -12.302 9.988 4.137 1.00 0.00 C ATOM 366 NE2 HIS A 26 -12.183 10.933 3.209 1.00 0.00 N ATOM 0 H HIS A 26 -7.839 8.861 5.191 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.965 11.176 3.357 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -9.032 10.798 6.146 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -8.970 12.331 5.300 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -10.531 12.349 2.870 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -13.150 9.325 4.231 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -12.854 11.167 2.477 1.00 0.00 H new ATOM 374 N CYS A 27 -5.655 11.659 4.165 1.00 0.00 N ATOM 375 CA CYS A 27 -4.342 12.049 4.595 1.00 0.00 C ATOM 376 C CYS A 27 -3.879 13.169 3.714 1.00 0.00 C ATOM 377 O CYS A 27 -4.467 13.388 2.649 1.00 0.00 O ATOM 378 CB CYS A 27 -3.365 10.848 4.520 1.00 0.00 C ATOM 379 SG CYS A 27 -3.775 9.454 5.643 1.00 0.00 S ATOM 0 H CYS A 27 -5.806 11.750 3.160 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.369 12.381 5.633 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.345 10.477 3.495 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.360 11.200 4.752 1.00 0.00 H new ATOM 384 N ARG A 28 -2.865 13.874 4.144 1.00 0.00 N ATOM 385 CA ARG A 28 -2.347 15.025 3.425 1.00 0.00 C ATOM 386 C ARG A 28 -1.616 14.591 2.150 1.00 0.00 C ATOM 387 O ARG A 28 -2.123 14.758 1.045 1.00 0.00 O ATOM 388 CB ARG A 28 -1.427 15.855 4.335 1.00 0.00 C ATOM 389 CG ARG A 28 -2.076 16.290 5.648 1.00 0.00 C ATOM 390 CD ARG A 28 -3.311 17.171 5.436 1.00 0.00 C ATOM 391 NE ARG A 28 -2.992 18.463 4.812 1.00 0.00 N ATOM 392 CZ ARG A 28 -3.809 19.535 4.787 1.00 0.00 C ATOM 393 NH1 ARG A 28 -5.046 19.458 5.274 1.00 0.00 N ATOM 394 NH2 ARG A 28 -3.387 20.672 4.252 1.00 0.00 N ATOM 0 H ARG A 28 -2.366 13.669 5.010 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.188 15.651 3.127 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.534 15.272 4.559 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.101 16.742 3.792 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.360 15.406 6.218 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.345 16.834 6.246 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.028 16.639 4.811 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.795 17.347 6.397 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.081 18.556 4.363 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.384 18.581 5.671 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.655 20.276 5.250 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.447 20.734 3.861 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.002 21.485 4.231 1.00 0.00 H new HETATM 408 N NH2 A 29 -0.437 14.048 2.301 1.00 0.00 N TER 411 NH2 A 29