USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 325 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 19 ASN :FLIP amide:sc= -6.3! C(o=-9.7!,f=-5.3!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ 154:sc= 0.985 (180deg=0) USER MOD Set 2.1: A 26 ASN :FLIP amide:sc= -4.93! C(o=-5.8!,f=-4.9!) USER MOD Set 2.2: A 28 GLN : amide:sc=-0.00997 K(o=-4.9,f=-6.4) USER MOD Set 3.1: A 22 TYR OH : rot -146:sc= 0.702 USER MOD Set 3.2: A 27 GLN : amide:sc= 0.744 K(o=1.4,f=-4.9!) USER MOD Single : A 1 CYS N :NH3+ -155:sc= 0.339 (180deg=0.114) USER MOD Single : A 3 SER OG : rot -25:sc= 1.39 USER MOD Single : A 4 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0897) USER MOD Single : A 9 LYS NZ :NH3+ -133:sc= 0.348 (180deg=-0.142) USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= -2.63! (180deg=-2.76!) USER MOD Single : A 12 LYS NZ :NH3+ 147:sc= -0.0857 (180deg=-0.56) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 25:sc= -1.04 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 105:sc= -0.17 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.211 -10.232 -1.602 1.00 0.00 N ATOM 2 CA CYS A 1 3.507 -8.921 -1.532 1.00 0.00 C ATOM 3 C CYS A 1 3.662 -8.333 -0.130 1.00 0.00 C ATOM 4 O CYS A 1 3.630 -9.049 0.852 1.00 0.00 O ATOM 5 CB CYS A 1 2.013 -9.117 -1.822 1.00 0.00 C ATOM 6 SG CYS A 1 1.297 -10.272 -0.619 1.00 0.00 S ATOM 0 H1 CYS A 1 4.478 -10.431 -2.587 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.067 -10.199 -1.012 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.581 -10.983 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 1 3.940 -8.246 -2.270 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.495 -8.159 -1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.877 -9.501 -2.833 1.00 0.00 H new ATOM 13 N GLY A 2 3.822 -7.039 -0.013 1.00 0.00 N ATOM 14 CA GLY A 2 3.956 -6.447 1.345 1.00 0.00 C ATOM 15 C GLY A 2 2.613 -6.560 2.074 1.00 0.00 C ATOM 16 O GLY A 2 1.564 -6.391 1.485 1.00 0.00 O ATOM 0 H GLY A 2 3.865 -6.378 -0.789 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.734 -6.965 1.906 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.258 -5.402 1.272 1.00 0.00 H new ATOM 20 N SER A 3 2.639 -6.850 3.349 1.00 0.00 N ATOM 21 CA SER A 3 1.366 -6.979 4.121 1.00 0.00 C ATOM 22 C SER A 3 1.220 -5.776 5.056 1.00 0.00 C ATOM 23 O SER A 3 1.739 -4.709 4.791 1.00 0.00 O ATOM 24 CB SER A 3 1.402 -8.268 4.946 1.00 0.00 C ATOM 25 OG SER A 3 1.476 -9.386 4.069 1.00 0.00 O ATOM 0 H SER A 3 3.489 -7.004 3.891 1.00 0.00 H new ATOM 0 HA SER A 3 0.520 -7.012 3.434 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.261 -8.260 5.617 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.511 -8.339 5.570 1.00 0.00 H new ATOM 0 HG SER A 3 1.090 -9.147 3.201 1.00 0.00 H new ATOM 31 N LYS A 4 0.524 -5.934 6.148 1.00 0.00 N ATOM 32 CA LYS A 4 0.359 -4.794 7.089 1.00 0.00 C ATOM 33 C LYS A 4 1.742 -4.261 7.455 1.00 0.00 C ATOM 34 O LYS A 4 2.569 -4.966 7.998 1.00 0.00 O ATOM 35 CB LYS A 4 -0.373 -5.285 8.349 1.00 0.00 C ATOM 36 CG LYS A 4 -0.980 -4.102 9.125 1.00 0.00 C ATOM 37 CD LYS A 4 -0.085 -3.755 10.319 1.00 0.00 C ATOM 38 CE LYS A 4 -0.656 -2.540 11.056 1.00 0.00 C ATOM 39 NZ LYS A 4 -1.883 -2.937 11.800 1.00 0.00 N ATOM 0 H LYS A 4 0.064 -6.801 6.428 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.226 -3.998 6.628 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.161 -5.984 8.068 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.321 -5.828 8.990 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.080 -3.237 8.469 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.982 -4.357 9.471 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.020 -4.606 10.997 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.928 -3.542 9.977 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.086 -2.139 11.746 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.890 -1.748 10.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.163 -2.169 12.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.653 -3.122 11.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.691 -3.798 12.351 1.00 0.00 H new ATOM 53 N ARG A 5 2.005 -3.024 7.140 1.00 0.00 N ATOM 54 CA ARG A 5 3.329 -2.445 7.437 1.00 0.00 C ATOM 55 C ARG A 5 4.399 -3.343 6.827 1.00 0.00 C ATOM 56 O ARG A 5 4.866 -4.291 7.428 1.00 0.00 O ATOM 57 CB ARG A 5 3.520 -2.313 8.953 1.00 0.00 C ATOM 58 CG ARG A 5 4.218 -0.983 9.271 1.00 0.00 C ATOM 59 CD ARG A 5 3.165 0.103 9.509 1.00 0.00 C ATOM 60 NE ARG A 5 2.063 -0.049 8.516 1.00 0.00 N ATOM 61 CZ ARG A 5 0.926 0.561 8.707 1.00 0.00 C ATOM 62 NH1 ARG A 5 0.765 1.324 9.751 1.00 0.00 N ATOM 63 NH2 ARG A 5 -0.051 0.408 7.854 1.00 0.00 N ATOM 0 H ARG A 5 1.348 -2.389 6.685 1.00 0.00 H new ATOM 0 HA ARG A 5 3.408 -1.447 7.006 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.554 -2.358 9.456 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.114 -3.146 9.329 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.848 -1.093 10.154 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.871 -0.697 8.447 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.770 0.026 10.522 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.618 1.090 9.418 1.00 0.00 H new ATOM 0 HE ARG A 5 2.198 -0.629 7.688 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.528 1.444 10.418 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.124 1.802 9.901 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.074 -0.189 7.037 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.939 0.886 8.005 1.00 0.00 H new ATOM 77 N ALA A 6 4.770 -3.039 5.621 1.00 0.00 N ATOM 78 CA ALA A 6 5.799 -3.850 4.914 1.00 0.00 C ATOM 79 C ALA A 6 6.108 -3.200 3.565 1.00 0.00 C ATOM 80 O ALA A 6 5.231 -2.930 2.767 1.00 0.00 O ATOM 81 CB ALA A 6 5.268 -5.276 4.696 1.00 0.00 C ATOM 0 H ALA A 6 4.401 -2.253 5.085 1.00 0.00 H new ATOM 0 HA ALA A 6 6.709 -3.896 5.513 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.021 -5.870 4.178 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.046 -5.733 5.660 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.360 -5.238 4.094 1.00 0.00 H new ATOM 87 N TRP A 7 7.361 -2.932 3.327 1.00 0.00 N ATOM 88 CA TRP A 7 7.780 -2.280 2.057 1.00 0.00 C ATOM 89 C TRP A 7 6.995 -2.843 0.871 1.00 0.00 C ATOM 90 O TRP A 7 6.785 -4.034 0.754 1.00 0.00 O ATOM 91 CB TRP A 7 9.280 -2.508 1.843 1.00 0.00 C ATOM 92 CG TRP A 7 9.580 -2.514 0.383 1.00 0.00 C ATOM 93 CD1 TRP A 7 9.308 -1.501 -0.470 1.00 0.00 C ATOM 94 CD2 TRP A 7 10.192 -3.565 -0.412 1.00 0.00 C ATOM 95 NE1 TRP A 7 9.720 -1.862 -1.737 1.00 0.00 N ATOM 96 CE2 TRP A 7 10.272 -3.127 -1.753 1.00 0.00 C ATOM 97 CE3 TRP A 7 10.683 -4.845 -0.100 1.00 0.00 C ATOM 98 CZ2 TRP A 7 10.819 -3.930 -2.752 1.00 0.00 C ATOM 99 CZ3 TRP A 7 11.234 -5.658 -1.103 1.00 0.00 C ATOM 100 CH2 TRP A 7 11.303 -5.201 -2.428 1.00 0.00 C ATOM 0 H TRP A 7 8.125 -3.141 3.970 1.00 0.00 H new ATOM 0 HA TRP A 7 7.574 -1.212 2.126 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.852 -1.724 2.339 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.582 -3.455 2.291 1.00 0.00 H new ATOM 0 HD1 TRP A 7 8.844 -0.563 -0.204 1.00 0.00 H new ATOM 0 HE1 TRP A 7 9.628 -1.267 -2.560 1.00 0.00 H new ATOM 0 HE3 TRP A 7 10.636 -5.205 0.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.869 -3.573 -3.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 11.607 -6.640 -0.854 1.00 0.00 H new ATOM 0 HH2 TRP A 7 11.729 -5.830 -3.196 1.00 0.00 H new ATOM 111 N CYS A 8 6.584 -1.980 -0.022 1.00 0.00 N ATOM 112 CA CYS A 8 5.833 -2.439 -1.227 1.00 0.00 C ATOM 113 C CYS A 8 6.708 -2.227 -2.459 1.00 0.00 C ATOM 114 O CYS A 8 7.403 -1.236 -2.581 1.00 0.00 O ATOM 115 CB CYS A 8 4.531 -1.644 -1.383 1.00 0.00 C ATOM 116 SG CYS A 8 4.719 -0.326 -2.597 1.00 0.00 S ATOM 0 H CYS A 8 6.737 -0.973 0.033 1.00 0.00 H new ATOM 0 HA CYS A 8 5.584 -3.494 -1.116 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.727 -2.313 -1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.243 -1.219 -0.421 1.00 0.00 H new ATOM 121 N LYS A 9 6.684 -3.150 -3.366 1.00 0.00 N ATOM 122 CA LYS A 9 7.515 -3.018 -4.587 1.00 0.00 C ATOM 123 C LYS A 9 6.738 -2.218 -5.638 1.00 0.00 C ATOM 124 O LYS A 9 7.288 -1.399 -6.348 1.00 0.00 O ATOM 125 CB LYS A 9 7.832 -4.430 -5.083 1.00 0.00 C ATOM 126 CG LYS A 9 8.986 -4.401 -6.093 1.00 0.00 C ATOM 127 CD LYS A 9 9.697 -5.771 -6.124 1.00 0.00 C ATOM 128 CE LYS A 9 9.674 -6.328 -7.545 1.00 0.00 C ATOM 129 NZ LYS A 9 8.271 -6.668 -7.907 1.00 0.00 N ATOM 0 H LYS A 9 6.120 -3.999 -3.316 1.00 0.00 H new ATOM 0 HA LYS A 9 8.446 -2.488 -4.385 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.096 -5.067 -4.239 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.947 -4.866 -5.546 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.606 -4.157 -7.085 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.696 -3.620 -5.823 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.726 -5.666 -5.781 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.203 -6.464 -5.443 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.076 -5.595 -8.244 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.306 -7.213 -7.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.243 -7.615 -8.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.679 -6.657 -7.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.909 -5.969 -8.587 1.00 0.00 H new ATOM 143 N GLU A 10 5.454 -2.431 -5.716 1.00 0.00 N ATOM 144 CA GLU A 10 4.613 -1.676 -6.691 1.00 0.00 C ATOM 145 C GLU A 10 3.199 -1.562 -6.121 1.00 0.00 C ATOM 146 O GLU A 10 2.825 -2.291 -5.225 1.00 0.00 O ATOM 147 CB GLU A 10 4.548 -2.410 -8.037 1.00 0.00 C ATOM 148 CG GLU A 10 5.928 -2.969 -8.402 1.00 0.00 C ATOM 149 CD GLU A 10 5.855 -3.649 -9.774 1.00 0.00 C ATOM 150 OE1 GLU A 10 4.790 -3.629 -10.369 1.00 0.00 O ATOM 151 OE2 GLU A 10 6.867 -4.177 -10.207 1.00 0.00 O ATOM 0 H GLU A 10 4.945 -3.102 -5.141 1.00 0.00 H new ATOM 0 HA GLU A 10 5.050 -0.691 -6.852 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.822 -3.221 -7.983 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.206 -1.728 -8.815 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.665 -2.166 -8.421 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.255 -3.684 -7.647 1.00 0.00 H new ATOM 158 N LYS A 11 2.406 -0.665 -6.634 1.00 0.00 N ATOM 159 CA LYS A 11 1.022 -0.518 -6.110 1.00 0.00 C ATOM 160 C LYS A 11 0.302 -1.863 -6.247 1.00 0.00 C ATOM 161 O LYS A 11 -0.521 -2.220 -5.427 1.00 0.00 O ATOM 162 CB LYS A 11 0.302 0.607 -6.882 1.00 0.00 C ATOM 163 CG LYS A 11 -0.850 0.057 -7.728 1.00 0.00 C ATOM 164 CD LYS A 11 -1.515 1.206 -8.503 1.00 0.00 C ATOM 165 CE LYS A 11 -1.833 0.737 -9.920 1.00 0.00 C ATOM 166 NZ LYS A 11 -2.392 -0.639 -9.858 1.00 0.00 N ATOM 0 H LYS A 11 2.656 -0.029 -7.391 1.00 0.00 H new ATOM 0 HA LYS A 11 1.029 -0.241 -5.056 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.082 1.345 -6.178 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.015 1.122 -7.526 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.477 -0.696 -8.423 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.582 -0.435 -7.088 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.428 1.521 -7.998 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.853 2.071 -8.533 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.547 1.413 -10.389 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.932 0.750 -10.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.691 -0.936 -10.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.665 -1.293 -9.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.212 -0.652 -9.218 1.00 0.00 H new ATOM 180 N LYS A 12 0.619 -2.626 -7.262 1.00 0.00 N ATOM 181 CA LYS A 12 -0.035 -3.947 -7.422 1.00 0.00 C ATOM 182 C LYS A 12 0.751 -5.009 -6.637 1.00 0.00 C ATOM 183 O LYS A 12 0.356 -6.156 -6.576 1.00 0.00 O ATOM 184 CB LYS A 12 -0.076 -4.347 -8.910 1.00 0.00 C ATOM 185 CG LYS A 12 1.002 -3.614 -9.737 1.00 0.00 C ATOM 186 CD LYS A 12 0.413 -2.379 -10.447 1.00 0.00 C ATOM 187 CE LYS A 12 0.892 -2.348 -11.899 1.00 0.00 C ATOM 188 NZ LYS A 12 0.315 -3.510 -12.630 1.00 0.00 N ATOM 0 H LYS A 12 1.301 -2.387 -7.982 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.054 -3.881 -7.041 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.068 -5.424 -9.000 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.061 -4.122 -9.319 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.819 -3.307 -9.084 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.424 -4.295 -10.476 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.676 -2.412 -10.413 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.721 -1.469 -9.932 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.587 -1.416 -12.375 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.981 -2.384 -11.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.140 -3.245 -13.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.983 -4.307 -12.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.581 -3.791 -12.183 1.00 0.00 H new ATOM 202 N ASP A 13 1.866 -4.653 -6.055 1.00 0.00 N ATOM 203 CA ASP A 13 2.669 -5.667 -5.309 1.00 0.00 C ATOM 204 C ASP A 13 2.298 -5.699 -3.819 1.00 0.00 C ATOM 205 O ASP A 13 2.905 -6.416 -3.052 1.00 0.00 O ATOM 206 CB ASP A 13 4.156 -5.345 -5.468 1.00 0.00 C ATOM 207 CG ASP A 13 4.819 -6.405 -6.347 1.00 0.00 C ATOM 208 OD1 ASP A 13 4.229 -6.764 -7.352 1.00 0.00 O ATOM 209 OD2 ASP A 13 5.903 -6.844 -5.999 1.00 0.00 O ATOM 0 H ASP A 13 2.254 -3.710 -6.063 1.00 0.00 H new ATOM 0 HA ASP A 13 2.451 -6.651 -5.724 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.279 -4.359 -5.915 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.638 -5.315 -4.491 1.00 0.00 H new ATOM 214 N CYS A 14 1.307 -4.964 -3.389 1.00 0.00 N ATOM 215 CA CYS A 14 0.936 -5.020 -1.961 1.00 0.00 C ATOM 216 C CYS A 14 -0.075 -6.146 -1.790 1.00 0.00 C ATOM 217 O CYS A 14 -0.919 -6.365 -2.638 1.00 0.00 O ATOM 218 CB CYS A 14 0.307 -3.694 -1.543 1.00 0.00 C ATOM 219 SG CYS A 14 1.603 -2.485 -1.186 1.00 0.00 S ATOM 0 H CYS A 14 0.748 -4.335 -3.965 1.00 0.00 H new ATOM 0 HA CYS A 14 1.815 -5.199 -1.342 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.341 -3.322 -2.337 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.319 -3.840 -0.663 1.00 0.00 H new ATOM 224 N CYS A 15 0.060 -6.876 -0.715 1.00 0.00 N ATOM 225 CA CYS A 15 -0.933 -7.984 -0.512 1.00 0.00 C ATOM 226 C CYS A 15 -2.352 -7.456 -0.650 1.00 0.00 C ATOM 227 O CYS A 15 -2.639 -6.324 -0.324 1.00 0.00 O ATOM 228 CB CYS A 15 -0.715 -8.549 0.883 1.00 0.00 C ATOM 229 SG CYS A 15 0.987 -9.151 1.035 1.00 0.00 S ATOM 0 H CYS A 15 0.776 -6.767 0.003 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.793 -8.760 -1.264 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.908 -7.781 1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.417 -9.361 1.071 1.00 0.00 H new ATOM 234 N CYS A 16 -3.239 -8.255 -1.149 1.00 0.00 N ATOM 235 CA CYS A 16 -4.627 -7.789 -1.323 1.00 0.00 C ATOM 236 C CYS A 16 -5.150 -7.209 -0.030 1.00 0.00 C ATOM 237 O CYS A 16 -5.237 -7.892 0.998 1.00 0.00 O ATOM 238 CB CYS A 16 -5.475 -8.976 -1.765 1.00 0.00 C ATOM 239 SG CYS A 16 -5.592 -8.993 -3.572 1.00 0.00 S ATOM 0 H CYS A 16 -3.060 -9.215 -1.445 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.670 -7.004 -2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.031 -9.906 -1.410 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.470 -8.909 -1.326 1.00 0.00 H new ATOM 244 N GLY A 17 -5.499 -5.946 -0.050 1.00 0.00 N ATOM 245 CA GLY A 17 -6.020 -5.293 1.236 1.00 0.00 C ATOM 246 C GLY A 17 -5.099 -4.135 1.639 1.00 0.00 C ATOM 247 O GLY A 17 -5.446 -3.315 2.468 1.00 0.00 O ATOM 0 H GLY A 17 -5.455 -5.337 -0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.035 -4.927 1.083 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.064 -6.031 2.037 1.00 0.00 H new ATOM 251 N TYR A 18 -3.928 -4.064 1.061 1.00 0.00 N ATOM 252 CA TYR A 18 -2.976 -2.965 1.405 1.00 0.00 C ATOM 253 C TYR A 18 -2.552 -2.244 0.117 1.00 0.00 C ATOM 254 O TYR A 18 -2.399 -2.859 -0.920 1.00 0.00 O ATOM 255 CB TYR A 18 -1.731 -3.567 2.052 1.00 0.00 C ATOM 256 CG TYR A 18 -2.109 -4.518 3.160 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.340 -5.865 2.862 1.00 0.00 C ATOM 258 CD2 TYR A 18 -2.206 -4.066 4.479 1.00 0.00 C ATOM 259 CE1 TYR A 18 -2.670 -6.762 3.881 1.00 0.00 C ATOM 260 CE2 TYR A 18 -2.532 -4.965 5.502 1.00 0.00 C ATOM 261 CZ TYR A 18 -2.765 -6.314 5.203 1.00 0.00 C ATOM 262 OH TYR A 18 -3.083 -7.204 6.208 1.00 0.00 O ATOM 0 H TYR A 18 -3.588 -4.724 0.361 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.457 -2.265 2.088 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.143 -4.093 1.300 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.101 -2.771 2.449 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.263 -6.212 1.842 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.030 -3.026 4.709 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.852 -7.801 3.648 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.604 -4.618 6.522 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.107 -6.733 7.067 1.00 0.00 H new ATOM 272 N ASN A 19 -2.348 -0.947 0.172 1.00 0.00 N ATOM 273 CA ASN A 19 -1.917 -0.195 -1.055 1.00 0.00 C ATOM 274 C ASN A 19 -0.452 0.233 -0.902 1.00 0.00 C ATOM 275 O ASN A 19 0.149 0.027 0.126 1.00 0.00 O ATOM 276 CB ASN A 19 -2.789 1.046 -1.236 1.00 0.00 C ATOM 277 CG ASN A 19 -3.048 1.687 0.125 1.00 0.00 C ATOM 278 OD1 ASN A 19 -2.228 2.598 0.571 1.00 0.00 O flip ATOM 279 ND2 ASN A 19 -4.003 1.351 0.794 1.00 0.00 N flip ATOM 0 H ASN A 19 -2.461 -0.377 1.011 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.023 -0.841 -1.927 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -2.295 1.758 -1.897 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.733 0.775 -1.708 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -4.644 0.639 0.446 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.164 1.781 1.705 1.00 0.00 H new ATOM 286 N CYS A 20 0.131 0.831 -1.914 1.00 0.00 N ATOM 287 CA CYS A 20 1.552 1.261 -1.815 1.00 0.00 C ATOM 288 C CYS A 20 1.642 2.691 -1.282 1.00 0.00 C ATOM 289 O CYS A 20 0.929 3.578 -1.709 1.00 0.00 O ATOM 290 CB CYS A 20 2.178 1.217 -3.208 1.00 0.00 C ATOM 291 SG CYS A 20 2.933 -0.388 -3.523 1.00 0.00 S ATOM 0 H CYS A 20 -0.322 1.038 -2.804 1.00 0.00 H new ATOM 0 HA CYS A 20 2.078 0.593 -1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.415 1.419 -3.960 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.930 2.001 -3.298 1.00 0.00 H new ATOM 296 N VAL A 21 2.544 2.918 -0.368 1.00 0.00 N ATOM 297 CA VAL A 21 2.734 4.283 0.193 1.00 0.00 C ATOM 298 C VAL A 21 4.191 4.673 -0.018 1.00 0.00 C ATOM 299 O VAL A 21 5.062 4.243 0.710 1.00 0.00 O ATOM 300 CB VAL A 21 2.421 4.269 1.690 1.00 0.00 C ATOM 301 CG1 VAL A 21 2.758 5.640 2.300 1.00 0.00 C ATOM 302 CG2 VAL A 21 0.934 3.959 1.889 1.00 0.00 C ATOM 0 H VAL A 21 3.165 2.206 0.018 1.00 0.00 H new ATOM 0 HA VAL A 21 2.071 4.995 -0.299 1.00 0.00 H new ATOM 0 HB VAL A 21 3.020 3.505 2.185 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.534 5.628 3.367 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.817 5.853 2.153 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.162 6.412 1.813 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.704 3.947 2.954 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.334 4.724 1.397 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.705 2.985 1.458 1.00 0.00 H new ATOM 312 N TYR A 22 4.476 5.464 -1.012 1.00 0.00 N ATOM 313 CA TYR A 22 5.893 5.834 -1.252 1.00 0.00 C ATOM 314 C TYR A 22 6.385 6.704 -0.098 1.00 0.00 C ATOM 315 O TYR A 22 5.792 7.713 0.228 1.00 0.00 O ATOM 316 CB TYR A 22 6.011 6.610 -2.566 1.00 0.00 C ATOM 317 CG TYR A 22 7.448 6.574 -3.035 1.00 0.00 C ATOM 318 CD1 TYR A 22 7.912 5.474 -3.767 1.00 0.00 C ATOM 319 CD2 TYR A 22 8.311 7.631 -2.734 1.00 0.00 C ATOM 320 CE1 TYR A 22 9.241 5.434 -4.201 1.00 0.00 C ATOM 321 CE2 TYR A 22 9.642 7.591 -3.169 1.00 0.00 C ATOM 322 CZ TYR A 22 10.107 6.491 -3.903 1.00 0.00 C ATOM 323 OH TYR A 22 11.417 6.449 -4.335 1.00 0.00 O ATOM 0 H TYR A 22 3.798 5.865 -1.660 1.00 0.00 H new ATOM 0 HA TYR A 22 6.499 4.931 -1.317 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.358 6.172 -3.321 1.00 0.00 H new ATOM 0 HB3 TYR A 22 5.688 7.641 -2.424 1.00 0.00 H new ATOM 0 HD1 TYR A 22 7.244 4.657 -3.996 1.00 0.00 H new ATOM 0 HD2 TYR A 22 7.952 8.477 -2.167 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.599 4.586 -4.767 1.00 0.00 H new ATOM 0 HE2 TYR A 22 10.310 8.408 -2.939 1.00 0.00 H new ATOM 0 HH TYR A 22 11.994 6.882 -3.672 1.00 0.00 H new ATOM 333 N ALA A 23 7.472 6.326 0.521 1.00 0.00 N ATOM 334 CA ALA A 23 7.997 7.146 1.649 1.00 0.00 C ATOM 335 C ALA A 23 8.951 8.200 1.093 1.00 0.00 C ATOM 336 O ALA A 23 10.093 7.917 0.788 1.00 0.00 O ATOM 337 CB ALA A 23 8.745 6.249 2.642 1.00 0.00 C ATOM 0 H ALA A 23 8.014 5.492 0.296 1.00 0.00 H new ATOM 0 HA ALA A 23 7.168 7.631 2.165 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.126 6.855 3.464 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.064 5.493 3.034 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.577 5.760 2.135 1.00 0.00 H new ATOM 343 N TRP A 24 8.495 9.410 0.954 1.00 0.00 N ATOM 344 CA TRP A 24 9.386 10.472 0.415 1.00 0.00 C ATOM 345 C TRP A 24 10.707 10.453 1.193 1.00 0.00 C ATOM 346 O TRP A 24 11.744 10.813 0.669 1.00 0.00 O ATOM 347 CB TRP A 24 8.708 11.844 0.537 1.00 0.00 C ATOM 348 CG TRP A 24 7.622 11.778 1.560 1.00 0.00 C ATOM 349 CD1 TRP A 24 7.788 11.362 2.832 1.00 0.00 C ATOM 350 CD2 TRP A 24 6.215 12.122 1.419 1.00 0.00 C ATOM 351 NE1 TRP A 24 6.574 11.435 3.489 1.00 0.00 N ATOM 352 CE2 TRP A 24 5.571 11.896 2.659 1.00 0.00 C ATOM 353 CE3 TRP A 24 5.440 12.606 0.351 1.00 0.00 C ATOM 354 CZ2 TRP A 24 4.211 12.141 2.833 1.00 0.00 C ATOM 355 CZ3 TRP A 24 4.067 12.853 0.521 1.00 0.00 C ATOM 356 CH2 TRP A 24 3.454 12.621 1.762 1.00 0.00 C ATOM 0 H TRP A 24 7.549 9.710 1.189 1.00 0.00 H new ATOM 0 HA TRP A 24 9.585 10.286 -0.640 1.00 0.00 H new ATOM 0 HB2 TRP A 24 9.441 12.599 0.819 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.296 12.144 -0.426 1.00 0.00 H new ATOM 0 HD1 TRP A 24 8.718 11.026 3.267 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.436 11.180 4.467 1.00 0.00 H new ATOM 0 HE3 TRP A 24 5.903 12.789 -0.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.745 11.961 3.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.481 13.223 -0.307 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.399 12.813 1.889 1.00 0.00 H new ATOM 367 N TYR A 25 10.686 10.016 2.432 1.00 0.00 N ATOM 368 CA TYR A 25 11.951 9.956 3.224 1.00 0.00 C ATOM 369 C TYR A 25 12.481 8.517 3.207 1.00 0.00 C ATOM 370 O TYR A 25 11.727 7.573 3.100 1.00 0.00 O ATOM 371 CB TYR A 25 11.719 10.423 4.676 1.00 0.00 C ATOM 372 CG TYR A 25 10.341 10.037 5.187 1.00 0.00 C ATOM 373 CD1 TYR A 25 9.955 8.690 5.259 1.00 0.00 C ATOM 374 CD2 TYR A 25 9.459 11.036 5.629 1.00 0.00 C ATOM 375 CE1 TYR A 25 8.694 8.346 5.769 1.00 0.00 C ATOM 376 CE2 TYR A 25 8.198 10.692 6.132 1.00 0.00 C ATOM 377 CZ TYR A 25 7.815 9.347 6.203 1.00 0.00 C ATOM 378 OH TYR A 25 6.574 9.010 6.710 1.00 0.00 O ATOM 0 H TYR A 25 9.850 9.700 2.924 1.00 0.00 H new ATOM 0 HA TYR A 25 12.684 10.626 2.774 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.480 9.987 5.323 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.836 11.505 4.731 1.00 0.00 H new ATOM 0 HD1 TYR A 25 10.629 7.917 4.921 1.00 0.00 H new ATOM 0 HD2 TYR A 25 9.754 12.074 5.581 1.00 0.00 H new ATOM 0 HE1 TYR A 25 8.401 7.308 5.827 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.521 11.464 6.465 1.00 0.00 H new ATOM 0 HH TYR A 25 6.093 9.825 6.965 1.00 0.00 H new ATOM 388 N ASN A 26 13.776 8.340 3.278 1.00 0.00 N ATOM 389 CA ASN A 26 14.340 6.959 3.237 1.00 0.00 C ATOM 390 C ASN A 26 13.759 6.222 2.023 1.00 0.00 C ATOM 391 O ASN A 26 13.897 5.023 1.883 1.00 0.00 O ATOM 392 CB ASN A 26 14.011 6.219 4.544 1.00 0.00 C ATOM 393 CG ASN A 26 12.718 5.435 4.388 1.00 0.00 C ATOM 394 OD1 ASN A 26 11.652 5.867 4.983 1.00 0.00 O flip ATOM 395 ND2 ASN A 26 12.678 4.415 3.731 1.00 0.00 N flip ATOM 0 H ASN A 26 14.463 9.089 3.362 1.00 0.00 H new ATOM 0 HA ASN A 26 15.425 6.999 3.140 1.00 0.00 H new ATOM 0 HB2 ASN A 26 14.826 5.544 4.804 1.00 0.00 H new ATOM 0 HB3 ASN A 26 13.916 6.933 5.362 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.519 4.076 3.263 1.00 0.00 H new ATOM 0 HD22 ASN A 26 11.804 3.897 3.647 1.00 0.00 H new ATOM 402 N GLN A 27 13.122 6.947 1.135 1.00 0.00 N ATOM 403 CA GLN A 27 12.532 6.316 -0.081 1.00 0.00 C ATOM 404 C GLN A 27 11.818 5.025 0.321 1.00 0.00 C ATOM 405 O GLN A 27 11.310 4.911 1.416 1.00 0.00 O ATOM 406 CB GLN A 27 13.649 6.005 -1.079 1.00 0.00 C ATOM 407 CG GLN A 27 14.391 7.298 -1.429 1.00 0.00 C ATOM 408 CD GLN A 27 13.452 8.250 -2.172 1.00 0.00 C ATOM 409 OE1 GLN A 27 12.825 7.871 -3.140 1.00 0.00 O ATOM 410 NE2 GLN A 27 13.329 9.482 -1.757 1.00 0.00 N ATOM 0 H GLN A 27 12.986 7.956 1.204 1.00 0.00 H new ATOM 0 HA GLN A 27 11.816 6.995 -0.544 1.00 0.00 H new ATOM 0 HB2 GLN A 27 14.341 5.279 -0.653 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.232 5.556 -1.981 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.761 7.773 -0.520 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.260 7.073 -2.048 1.00 0.00 H new ATOM 0 HE21 GLN A 27 13.855 9.801 -0.944 1.00 0.00 H new ATOM 0 HE22 GLN A 27 12.706 10.125 -2.246 1.00 0.00 H new ATOM 419 N GLN A 28 11.785 4.052 -0.544 1.00 0.00 N ATOM 420 CA GLN A 28 11.112 2.765 -0.199 1.00 0.00 C ATOM 421 C GLN A 28 9.631 3.008 0.109 1.00 0.00 C ATOM 422 O GLN A 28 9.270 3.921 0.828 1.00 0.00 O ATOM 423 CB GLN A 28 11.789 2.146 1.028 1.00 0.00 C ATOM 424 CG GLN A 28 13.223 1.748 0.675 1.00 0.00 C ATOM 425 CD GLN A 28 13.923 1.214 1.925 1.00 0.00 C ATOM 426 OE1 GLN A 28 13.651 1.655 3.023 1.00 0.00 O ATOM 427 NE2 GLN A 28 14.823 0.278 1.804 1.00 0.00 N ATOM 0 H GLN A 28 12.195 4.090 -1.477 1.00 0.00 H new ATOM 0 HA GLN A 28 11.193 2.086 -1.048 1.00 0.00 H new ATOM 0 HB2 GLN A 28 11.791 2.858 1.853 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.230 1.272 1.363 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.220 0.988 -0.106 1.00 0.00 H new ATOM 0 HG3 GLN A 28 13.764 2.608 0.281 1.00 0.00 H new ATOM 0 HE21 GLN A 28 15.052 -0.093 0.882 1.00 0.00 H new ATOM 0 HE22 GLN A 28 15.298 -0.083 2.631 1.00 0.00 H new ATOM 436 N SER A 29 8.771 2.186 -0.434 1.00 0.00 N ATOM 437 CA SER A 29 7.306 2.343 -0.187 1.00 0.00 C ATOM 438 C SER A 29 6.873 1.401 0.938 1.00 0.00 C ATOM 439 O SER A 29 7.621 0.549 1.359 1.00 0.00 O ATOM 440 CB SER A 29 6.542 1.984 -1.460 1.00 0.00 C ATOM 441 OG SER A 29 6.712 3.014 -2.421 1.00 0.00 O ATOM 0 H SER A 29 9.022 1.407 -1.042 1.00 0.00 H new ATOM 0 HA SER A 29 7.093 3.374 0.097 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.904 1.037 -1.859 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.483 1.852 -1.236 1.00 0.00 H new ATOM 0 HG SER A 29 7.547 3.495 -2.241 1.00 0.00 H new ATOM 447 N SER A 30 5.662 1.541 1.417 1.00 0.00 N ATOM 448 CA SER A 30 5.168 0.654 2.499 1.00 0.00 C ATOM 449 C SER A 30 3.700 0.308 2.243 1.00 0.00 C ATOM 450 O SER A 30 2.882 1.175 2.010 1.00 0.00 O ATOM 451 CB SER A 30 5.301 1.367 3.845 1.00 0.00 C ATOM 452 OG SER A 30 4.812 0.517 4.872 1.00 0.00 O ATOM 0 H SER A 30 4.993 2.241 1.097 1.00 0.00 H new ATOM 0 HA SER A 30 5.758 -0.262 2.517 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.344 1.623 4.033 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.741 2.302 3.832 1.00 0.00 H new ATOM 0 HG SER A 30 4.896 0.968 5.738 1.00 0.00 H new ATOM 458 N CYS A 31 3.352 -0.953 2.285 1.00 0.00 N ATOM 459 CA CYS A 31 1.932 -1.333 2.042 1.00 0.00 C ATOM 460 C CYS A 31 1.081 -0.926 3.240 1.00 0.00 C ATOM 461 O CYS A 31 1.415 -1.213 4.371 1.00 0.00 O ATOM 462 CB CYS A 31 1.825 -2.843 1.829 1.00 0.00 C ATOM 463 SG CYS A 31 2.693 -3.304 0.314 1.00 0.00 S ATOM 0 H CYS A 31 3.986 -1.729 2.476 1.00 0.00 H new ATOM 0 HA CYS A 31 1.574 -0.820 1.150 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.253 -3.372 2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.778 -3.138 1.764 1.00 0.00 H new ATOM 468 N GLU A 32 -0.023 -0.268 3.008 1.00 0.00 N ATOM 469 CA GLU A 32 -0.889 0.138 4.149 1.00 0.00 C ATOM 470 C GLU A 32 -2.357 0.190 3.701 1.00 0.00 C ATOM 471 O GLU A 32 -2.703 0.822 2.722 1.00 0.00 O ATOM 472 CB GLU A 32 -0.428 1.510 4.681 1.00 0.00 C ATOM 473 CG GLU A 32 -1.418 2.601 4.274 1.00 0.00 C ATOM 474 CD GLU A 32 -0.988 3.939 4.877 1.00 0.00 C ATOM 475 OE1 GLU A 32 -0.408 3.926 5.949 1.00 0.00 O ATOM 476 OE2 GLU A 32 -1.244 4.956 4.253 1.00 0.00 O ATOM 0 H GLU A 32 -0.360 0.004 2.084 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.804 -0.595 4.952 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.342 1.475 5.767 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.562 1.745 4.290 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.462 2.678 3.188 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.420 2.342 4.616 1.00 0.00 H new ATOM 483 N ARG A 33 -3.218 -0.463 4.427 1.00 0.00 N ATOM 484 CA ARG A 33 -4.669 -0.452 4.083 1.00 0.00 C ATOM 485 C ARG A 33 -5.224 0.975 4.228 1.00 0.00 C ATOM 486 O ARG A 33 -4.807 1.727 5.088 1.00 0.00 O ATOM 487 CB ARG A 33 -5.403 -1.415 5.031 1.00 0.00 C ATOM 488 CG ARG A 33 -6.871 -0.995 5.203 1.00 0.00 C ATOM 489 CD ARG A 33 -6.986 0.138 6.238 1.00 0.00 C ATOM 490 NE ARG A 33 -7.821 -0.319 7.395 1.00 0.00 N ATOM 491 CZ ARG A 33 -7.338 -0.321 8.615 1.00 0.00 C ATOM 492 NH1 ARG A 33 -6.098 0.023 8.839 1.00 0.00 N ATOM 493 NH2 ARG A 33 -8.104 -0.676 9.612 1.00 0.00 N ATOM 0 H ARG A 33 -2.978 -1.010 5.253 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.817 -0.774 3.052 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.354 -2.430 4.636 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.907 -1.426 6.001 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.276 -0.665 4.246 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.466 -1.851 5.523 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.994 0.429 6.585 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.434 1.019 5.779 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.778 -0.633 7.232 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.496 0.296 8.062 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.731 0.018 9.791 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.071 -0.949 9.440 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.735 -0.680 10.563 1.00 0.00 H new ATOM 507 N LYS A 34 -6.175 1.345 3.403 1.00 0.00 N ATOM 508 CA LYS A 34 -6.782 2.697 3.490 1.00 0.00 C ATOM 509 C LYS A 34 -8.303 2.594 3.607 1.00 0.00 C ATOM 510 O LYS A 34 -8.851 2.375 4.670 1.00 0.00 O ATOM 511 CB LYS A 34 -6.445 3.514 2.243 1.00 0.00 C ATOM 512 CG LYS A 34 -4.996 3.990 2.293 1.00 0.00 C ATOM 513 CD LYS A 34 -4.698 4.762 1.009 1.00 0.00 C ATOM 514 CE LYS A 34 -3.242 5.231 1.003 1.00 0.00 C ATOM 515 NZ LYS A 34 -2.690 5.070 -0.370 1.00 0.00 N ATOM 0 H LYS A 34 -6.557 0.753 2.665 1.00 0.00 H new ATOM 0 HA LYS A 34 -6.377 3.189 4.374 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.605 2.909 1.350 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.114 4.372 2.171 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.835 4.626 3.164 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.321 3.140 2.390 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.888 4.129 0.142 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.365 5.620 0.929 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.180 6.274 1.314 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -2.656 4.651 1.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.915 5.749 -0.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.329 4.102 -0.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -3.440 5.247 -1.069 1.00 0.00 H new ATOM 529 N TRP A 35 -8.983 2.777 2.508 1.00 0.00 N ATOM 530 CA TRP A 35 -10.476 2.721 2.512 1.00 0.00 C ATOM 531 C TRP A 35 -10.956 1.589 1.605 1.00 0.00 C ATOM 532 O TRP A 35 -10.251 1.125 0.733 1.00 0.00 O ATOM 533 CB TRP A 35 -11.036 4.043 2.000 1.00 0.00 C ATOM 534 CG TRP A 35 -10.254 5.173 2.599 1.00 0.00 C ATOM 535 CD1 TRP A 35 -9.823 5.205 3.878 1.00 0.00 C ATOM 536 CD2 TRP A 35 -9.792 6.416 1.981 1.00 0.00 C ATOM 537 NE1 TRP A 35 -9.134 6.385 4.091 1.00 0.00 N ATOM 538 CE2 TRP A 35 -9.087 7.165 2.955 1.00 0.00 C ATOM 539 CE3 TRP A 35 -9.915 6.968 0.693 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -8.524 8.408 2.662 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -9.349 8.221 0.395 1.00 0.00 C ATOM 542 CH2 TRP A 35 -8.658 8.939 1.378 1.00 0.00 C ATOM 0 H TRP A 35 -8.565 2.965 1.597 1.00 0.00 H new ATOM 0 HA TRP A 35 -10.823 2.542 3.530 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -10.977 4.080 0.912 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -12.089 4.133 2.265 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -9.989 4.434 4.616 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -8.711 6.647 4.982 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -10.448 6.425 -0.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -7.988 8.955 3.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -9.448 8.632 -0.599 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -8.229 9.902 1.143 1.00 0.00 H new ATOM 553 N LYS A 36 -12.155 1.141 1.824 1.00 0.00 N ATOM 554 CA LYS A 36 -12.709 0.028 1.002 1.00 0.00 C ATOM 555 C LYS A 36 -12.905 0.474 -0.446 1.00 0.00 C ATOM 556 O LYS A 36 -13.188 -0.327 -1.318 1.00 0.00 O ATOM 557 CB LYS A 36 -14.055 -0.427 1.578 1.00 0.00 C ATOM 558 CG LYS A 36 -14.208 -1.939 1.386 1.00 0.00 C ATOM 559 CD LYS A 36 -15.503 -2.412 2.056 1.00 0.00 C ATOM 560 CE LYS A 36 -15.402 -3.896 2.430 1.00 0.00 C ATOM 561 NZ LYS A 36 -15.129 -4.014 3.890 1.00 0.00 N ATOM 0 H LYS A 36 -12.784 1.499 2.543 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.001 -0.800 1.025 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -14.113 -0.177 2.637 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -14.871 0.098 1.081 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -14.227 -2.181 0.323 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -13.352 -2.459 1.817 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -15.695 -1.818 2.949 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -16.346 -2.257 1.382 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -16.329 -4.411 2.178 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -14.606 -4.374 1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -15.059 -5.019 4.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -14.234 -3.535 4.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -15.903 -3.571 4.425 1.00 0.00 H new ATOM 575 N TYR A 37 -12.775 1.736 -0.717 1.00 0.00 N ATOM 576 CA TYR A 37 -12.981 2.205 -2.112 1.00 0.00 C ATOM 577 C TYR A 37 -11.859 1.651 -2.985 1.00 0.00 C ATOM 578 O TYR A 37 -11.887 1.758 -4.194 1.00 0.00 O ATOM 579 CB TYR A 37 -12.964 3.736 -2.160 1.00 0.00 C ATOM 580 CG TYR A 37 -13.580 4.298 -0.900 1.00 0.00 C ATOM 581 CD1 TYR A 37 -14.658 3.650 -0.278 1.00 0.00 C ATOM 582 CD2 TYR A 37 -13.051 5.465 -0.340 1.00 0.00 C ATOM 583 CE1 TYR A 37 -15.205 4.177 0.899 1.00 0.00 C ATOM 584 CE2 TYR A 37 -13.592 5.987 0.840 1.00 0.00 C ATOM 585 CZ TYR A 37 -14.669 5.344 1.459 1.00 0.00 C ATOM 586 OH TYR A 37 -15.199 5.859 2.625 1.00 0.00 O ATOM 0 H TYR A 37 -12.537 2.461 -0.040 1.00 0.00 H new ATOM 0 HA TYR A 37 -13.946 1.855 -2.478 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -11.940 4.094 -2.265 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -13.515 4.087 -3.032 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -15.065 2.746 -0.706 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -12.222 5.965 -0.820 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -16.040 3.684 1.375 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -13.178 6.886 1.273 1.00 0.00 H new ATOM 0 HH TYR A 37 -14.710 6.670 2.876 1.00 0.00 H new ATOM 596 N LEU A 38 -10.875 1.053 -2.375 1.00 0.00 N ATOM 597 CA LEU A 38 -9.753 0.486 -3.156 1.00 0.00 C ATOM 598 C LEU A 38 -10.302 -0.612 -4.068 1.00 0.00 C ATOM 599 O LEU A 38 -9.857 -0.785 -5.186 1.00 0.00 O ATOM 600 CB LEU A 38 -8.674 -0.056 -2.206 1.00 0.00 C ATOM 601 CG LEU A 38 -7.504 -0.654 -2.999 1.00 0.00 C ATOM 602 CD1 LEU A 38 -7.020 0.335 -4.066 1.00 0.00 C ATOM 603 CD2 LEU A 38 -6.347 -0.930 -2.030 1.00 0.00 C ATOM 0 H LEU A 38 -10.803 0.934 -1.364 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.288 1.256 -3.772 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -8.312 0.746 -1.563 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -9.105 -0.816 -1.554 1.00 0.00 H new ATOM 0 HG LEU A 38 -7.834 -1.572 -3.485 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -6.190 -0.104 -4.619 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -7.837 0.558 -4.753 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.689 1.256 -3.585 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.507 -1.356 -2.578 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.037 0.002 -1.558 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -6.674 -1.633 -1.264 1.00 0.00 H new ATOM 615 N PHE A 39 -11.287 -1.339 -3.595 1.00 0.00 N ATOM 616 CA PHE A 39 -11.915 -2.418 -4.419 1.00 0.00 C ATOM 617 C PHE A 39 -12.295 -1.832 -5.788 1.00 0.00 C ATOM 618 O PHE A 39 -11.828 -0.777 -6.158 1.00 0.00 O ATOM 619 CB PHE A 39 -13.180 -2.917 -3.687 1.00 0.00 C ATOM 620 CG PHE A 39 -13.126 -4.421 -3.499 1.00 0.00 C ATOM 621 CD1 PHE A 39 -12.008 -5.013 -2.897 1.00 0.00 C ATOM 622 CD2 PHE A 39 -14.194 -5.222 -3.926 1.00 0.00 C ATOM 623 CE1 PHE A 39 -11.957 -6.401 -2.722 1.00 0.00 C ATOM 624 CE2 PHE A 39 -14.142 -6.611 -3.752 1.00 0.00 C ATOM 625 CZ PHE A 39 -13.024 -7.201 -3.151 1.00 0.00 C ATOM 0 H PHE A 39 -11.686 -1.228 -2.663 1.00 0.00 H new ATOM 0 HA PHE A 39 -11.225 -3.250 -4.562 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -13.264 -2.426 -2.717 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -14.068 -2.648 -4.258 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -11.184 -4.397 -2.567 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -15.057 -4.768 -4.389 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -11.095 -6.855 -2.256 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -14.965 -7.227 -4.082 1.00 0.00 H new ATOM 0 HZ PHE A 39 -12.984 -8.272 -3.018 1.00 0.00 H new ATOM 635 N THR A 40 -13.134 -2.503 -6.541 1.00 0.00 N ATOM 636 CA THR A 40 -13.536 -1.978 -7.888 1.00 0.00 C ATOM 637 C THR A 40 -12.528 -2.443 -8.945 1.00 0.00 C ATOM 638 O THR A 40 -12.360 -1.816 -9.973 1.00 0.00 O ATOM 639 CB THR A 40 -13.594 -0.440 -7.871 1.00 0.00 C ATOM 640 OG1 THR A 40 -14.133 0.010 -6.630 1.00 0.00 O ATOM 641 CG2 THR A 40 -14.475 0.059 -9.021 1.00 0.00 C ATOM 0 H THR A 40 -13.559 -3.393 -6.282 1.00 0.00 H new ATOM 0 HA THR A 40 -14.526 -2.364 -8.132 1.00 0.00 H new ATOM 0 HB THR A 40 -12.585 -0.045 -7.991 1.00 0.00 H new ATOM 0 HG1 THR A 40 -13.411 0.361 -6.068 1.00 0.00 H new ATOM 0 HG21 THR A 40 -14.513 1.148 -9.004 1.00 0.00 H new ATOM 0 HG22 THR A 40 -14.057 -0.275 -9.971 1.00 0.00 H new ATOM 0 HG23 THR A 40 -15.483 -0.341 -8.907 1.00 0.00 H new ATOM 649 N GLY A 41 -11.865 -3.546 -8.706 1.00 0.00 N ATOM 650 CA GLY A 41 -10.875 -4.061 -9.702 1.00 0.00 C ATOM 651 C GLY A 41 -9.447 -3.789 -9.221 1.00 0.00 C ATOM 652 O GLY A 41 -8.488 -4.148 -9.876 1.00 0.00 O ATOM 0 H GLY A 41 -11.966 -4.113 -7.864 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.019 -5.132 -9.848 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -11.038 -3.583 -10.668 1.00 0.00 H new ATOM 656 N GLU A 42 -9.293 -3.164 -8.082 1.00 0.00 N ATOM 657 CA GLU A 42 -7.919 -2.880 -7.566 1.00 0.00 C ATOM 658 C GLU A 42 -7.787 -3.407 -6.135 1.00 0.00 C ATOM 659 O GLU A 42 -8.500 -2.993 -5.243 1.00 0.00 O ATOM 660 CB GLU A 42 -7.670 -1.367 -7.569 1.00 0.00 C ATOM 661 CG GLU A 42 -6.180 -1.079 -7.804 1.00 0.00 C ATOM 662 CD GLU A 42 -5.326 -1.959 -6.884 1.00 0.00 C ATOM 663 OE1 GLU A 42 -5.157 -3.126 -7.200 1.00 0.00 O ATOM 664 OE2 GLU A 42 -4.854 -1.450 -5.881 1.00 0.00 O ATOM 0 H GLU A 42 -10.056 -2.839 -7.488 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.188 -3.373 -8.207 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.267 -0.894 -8.348 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.986 -0.936 -6.619 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.924 -1.271 -8.846 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -5.970 -0.027 -7.613 1.00 0.00 H new ATOM 671 N CYS A 43 -6.872 -4.306 -5.906 1.00 0.00 N ATOM 672 CA CYS A 43 -6.689 -4.838 -4.529 1.00 0.00 C ATOM 673 C CYS A 43 -5.934 -3.798 -3.697 1.00 0.00 C ATOM 674 O CYS A 43 -6.331 -3.572 -2.568 1.00 0.00 O ATOM 675 CB CYS A 43 -5.889 -6.148 -4.583 1.00 0.00 C ATOM 676 SG CYS A 43 -6.912 -7.519 -3.984 1.00 0.00 S ATOM 677 OXT CYS A 43 -4.974 -3.245 -4.208 1.00 0.00 O ATOM 0 H CYS A 43 -6.245 -4.694 -6.611 1.00 0.00 H new ATOM 0 HA CYS A 43 -7.659 -5.038 -4.074 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -5.564 -6.344 -5.605 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -4.989 -6.061 -3.974 1.00 0.00 H new TER 683 CYS A 43