USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 9 ASN : amide:sc= 0.256 K(o=0.79,f=-2!) USER MOD Set 1.2: A 33 THR OG1 : rot 146:sc= 0.533 USER MOD Set 2.1: A 29 ASN : amide:sc= 0.555 K(o=0.57,f=-5.7!) USER MOD Set 2.2: A 30 SER OG : rot 180:sc= 0.0186 USER MOD Set 3.1: A 15 HIS : no HE2:sc= -0.0703 K(o=2.6,f=-5.9!) USER MOD Set 3.2: A 25 GLN : amide:sc= 1.14 X(o=2.6,f=2.8) USER MOD Set 3.3: A 37 TYR OH : rot 128:sc= 1.52 USER MOD Single : A 10 LYS NZ :NH3+ -155:sc= 0.189 (180deg=-0.643!) USER MOD Single : A 13 LYS NZ :NH3+ 163:sc= 0.553 (180deg=0.362) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -93:sc= 0.12 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 4.804 5.087 -5.758 1.00 0.00 N ATOM 76 CA PRO A 6 3.529 5.136 -6.488 1.00 0.00 C ATOM 77 C PRO A 6 2.589 3.949 -6.269 1.00 0.00 C ATOM 78 O PRO A 6 1.500 3.908 -6.839 1.00 0.00 O ATOM 79 CB PRO A 6 3.956 5.268 -7.951 1.00 0.00 C ATOM 80 CG PRO A 6 5.244 4.445 -8.022 1.00 0.00 C ATOM 81 CD PRO A 6 5.893 4.675 -6.655 1.00 0.00 C ATOM 0 HA PRO A 6 2.920 5.964 -6.125 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.194 4.881 -8.628 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.129 6.308 -8.227 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.036 3.389 -8.195 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.890 4.780 -8.834 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.375 3.767 -6.293 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.664 5.443 -6.713 1.00 0.00 H new ATOM 89 N ILE A 7 2.995 3.012 -5.417 1.00 0.00 N ATOM 90 CA ILE A 7 2.210 1.806 -5.111 1.00 0.00 C ATOM 91 C ILE A 7 1.335 1.792 -3.855 1.00 0.00 C ATOM 92 O ILE A 7 0.279 1.162 -3.881 1.00 0.00 O ATOM 93 CB ILE A 7 3.190 0.644 -5.285 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.601 -0.528 -6.072 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.751 0.152 -3.950 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.244 -0.181 -7.520 1.00 0.00 C ATOM 0 H ILE A 7 3.881 3.062 -4.914 1.00 0.00 H new ATOM 0 HA ILE A 7 1.372 1.735 -5.805 1.00 0.00 H new ATOM 0 HB ILE A 7 4.011 1.053 -5.873 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.316 -1.351 -6.071 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.706 -0.883 -5.562 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.441 -0.673 -4.127 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.279 0.967 -3.455 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.933 -0.189 -3.315 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.832 -1.061 -8.014 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.505 0.620 -7.531 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.140 0.145 -8.048 1.00 0.00 H new ATOM 108 N CYS A 8 1.735 2.430 -2.759 1.00 0.00 N ATOM 109 CA CYS A 8 0.976 2.472 -1.501 1.00 0.00 C ATOM 110 C CYS A 8 -0.445 3.005 -1.698 1.00 0.00 C ATOM 111 O CYS A 8 -0.708 4.165 -2.012 1.00 0.00 O ATOM 112 CB CYS A 8 1.687 3.219 -0.370 1.00 0.00 C ATOM 113 SG CYS A 8 3.254 2.476 0.214 1.00 0.00 S ATOM 0 H CYS A 8 2.614 2.945 -2.714 1.00 0.00 H new ATOM 0 HA CYS A 8 0.908 1.431 -1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.892 4.236 -0.704 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.004 3.293 0.477 1.00 0.00 H new ATOM 119 N ASN A 9 -1.308 2.048 -1.370 1.00 0.00 N ATOM 120 CA ASN A 9 -2.778 2.022 -1.392 1.00 0.00 C ATOM 121 C ASN A 9 -3.405 1.856 -2.778 1.00 0.00 C ATOM 122 O ASN A 9 -4.563 2.196 -3.013 1.00 0.00 O ATOM 123 CB ASN A 9 -3.474 3.120 -0.584 1.00 0.00 C ATOM 124 CG ASN A 9 -3.539 2.764 0.902 1.00 0.00 C ATOM 125 OD1 ASN A 9 -3.560 1.607 1.318 1.00 0.00 O ATOM 126 ND2 ASN A 9 -3.744 3.783 1.732 1.00 0.00 N ATOM 0 H ASN A 9 -0.951 1.152 -1.038 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.978 1.095 -0.855 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.939 4.061 -0.711 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.483 3.272 -0.968 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.920 3.608 2.721 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.725 4.740 1.379 1.00 0.00 H new ATOM 133 N LYS A 10 -2.575 1.424 -3.723 1.00 0.00 N ATOM 134 CA LYS A 10 -2.998 1.180 -5.110 1.00 0.00 C ATOM 135 C LYS A 10 -3.910 -0.046 -5.053 1.00 0.00 C ATOM 136 O LYS A 10 -3.430 -1.113 -4.669 1.00 0.00 O ATOM 137 CB LYS A 10 -1.753 1.086 -5.994 1.00 0.00 C ATOM 138 CG LYS A 10 -2.041 1.168 -7.494 1.00 0.00 C ATOM 139 CD LYS A 10 -2.524 -0.153 -8.097 1.00 0.00 C ATOM 140 CE LYS A 10 -1.403 -1.194 -8.102 1.00 0.00 C ATOM 141 NZ LYS A 10 -1.938 -2.527 -8.417 1.00 0.00 N ATOM 0 H LYS A 10 -1.588 1.231 -3.555 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.577 1.980 -5.572 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.067 1.889 -5.723 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.242 0.146 -5.784 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.795 1.935 -7.670 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.136 1.486 -8.013 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.372 -0.529 -7.526 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.875 0.014 -9.115 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.645 -0.917 -8.835 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.913 -1.213 -7.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.311 -3.255 -8.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.888 -2.626 -8.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.994 -2.644 -9.449 1.00 0.00 H new ATOM 155 N PRO A 11 -5.078 0.039 -5.683 1.00 0.00 N ATOM 156 CA PRO A 11 -6.026 -1.085 -5.675 1.00 0.00 C ATOM 157 C PRO A 11 -5.575 -2.224 -6.591 1.00 0.00 C ATOM 158 O PRO A 11 -5.157 -2.080 -7.738 1.00 0.00 O ATOM 159 CB PRO A 11 -7.338 -0.474 -6.173 1.00 0.00 C ATOM 160 CG PRO A 11 -7.282 0.939 -5.588 1.00 0.00 C ATOM 161 CD PRO A 11 -5.808 1.313 -5.749 1.00 0.00 C ATOM 0 HA PRO A 11 -6.114 -1.531 -4.684 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.394 -0.462 -7.262 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.206 -1.028 -5.816 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.935 1.626 -6.126 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.592 0.957 -4.543 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.632 1.819 -6.698 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.486 1.993 -4.960 1.00 0.00 H new ATOM 169 N CYS A 12 -5.290 -3.271 -5.821 1.00 0.00 N ATOM 170 CA CYS A 12 -4.793 -4.602 -6.198 1.00 0.00 C ATOM 171 C CYS A 12 -5.471 -5.819 -5.566 1.00 0.00 C ATOM 172 O CYS A 12 -6.312 -5.739 -4.670 1.00 0.00 O ATOM 173 CB CYS A 12 -3.327 -4.573 -5.762 1.00 0.00 C ATOM 174 SG CYS A 12 -3.107 -4.174 -3.990 1.00 0.00 S ATOM 0 H CYS A 12 -5.413 -3.206 -4.810 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.990 -4.745 -7.260 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.875 -5.543 -5.968 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.791 -3.838 -6.362 1.00 0.00 H new ATOM 180 N LYS A 13 -5.009 -6.980 -6.019 1.00 0.00 N ATOM 181 CA LYS A 13 -5.473 -8.304 -5.581 1.00 0.00 C ATOM 182 C LYS A 13 -4.394 -9.129 -4.874 1.00 0.00 C ATOM 183 O LYS A 13 -4.715 -9.950 -4.018 1.00 0.00 O ATOM 184 CB LYS A 13 -6.004 -9.135 -6.752 1.00 0.00 C ATOM 185 CG LYS A 13 -7.465 -8.814 -7.073 1.00 0.00 C ATOM 186 CD LYS A 13 -7.652 -8.035 -8.377 1.00 0.00 C ATOM 187 CE LYS A 13 -7.161 -6.588 -8.299 1.00 0.00 C ATOM 188 NZ LYS A 13 -6.221 -6.302 -9.392 1.00 0.00 N ATOM 0 H LYS A 13 -4.276 -7.033 -6.726 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.270 -8.090 -4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.391 -8.950 -7.634 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.910 -10.195 -6.515 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.028 -9.746 -7.133 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.890 -8.237 -6.252 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.119 -8.548 -9.177 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.709 -8.038 -8.644 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.010 -5.907 -8.354 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.675 -6.414 -7.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.121 -5.273 -9.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.294 -6.718 -9.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.582 -6.713 -10.277 1.00 0.00 H new ATOM 202 N THR A 14 -3.141 -8.940 -5.281 1.00 0.00 N ATOM 203 CA THR A 14 -1.992 -9.651 -4.704 1.00 0.00 C ATOM 204 C THR A 14 -0.737 -8.776 -4.656 1.00 0.00 C ATOM 205 O THR A 14 -0.733 -7.681 -5.216 1.00 0.00 O ATOM 206 CB THR A 14 -1.675 -10.874 -5.567 1.00 0.00 C ATOM 207 OG1 THR A 14 -1.561 -10.448 -6.928 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.654 -12.035 -5.387 1.00 0.00 C ATOM 0 H THR A 14 -2.888 -8.288 -6.023 1.00 0.00 H new ATOM 0 HA THR A 14 -2.262 -9.933 -3.686 1.00 0.00 H new ATOM 0 HB THR A 14 -0.725 -11.292 -5.233 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.356 -11.220 -7.496 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.360 -12.862 -6.033 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.641 -12.364 -4.348 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.659 -11.708 -5.652 1.00 0.00 H new ATOM 216 N HIS A 15 0.414 -9.384 -4.383 1.00 0.00 N ATOM 217 CA HIS A 15 1.659 -8.606 -4.307 1.00 0.00 C ATOM 218 C HIS A 15 2.279 -8.498 -5.701 1.00 0.00 C ATOM 219 O HIS A 15 3.263 -7.784 -5.889 1.00 0.00 O ATOM 220 CB HIS A 15 2.592 -9.293 -3.310 1.00 0.00 C ATOM 221 CG HIS A 15 3.433 -10.442 -3.867 1.00 0.00 C ATOM 222 ND1 HIS A 15 4.660 -10.316 -4.364 1.00 0.00 N ATOM 223 CD2 HIS A 15 2.958 -11.610 -4.288 1.00 0.00 C ATOM 224 CE1 HIS A 15 4.926 -11.375 -5.123 1.00 0.00 C ATOM 225 NE2 HIS A 15 3.842 -12.145 -5.126 1.00 0.00 N ATOM 0 H HIS A 15 0.517 -10.385 -4.214 1.00 0.00 H new ATOM 0 HA HIS A 15 1.470 -7.590 -3.959 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.265 -8.543 -2.895 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.992 -9.674 -2.484 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.293 -9.535 -4.191 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.015 -12.050 -3.999 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.852 -11.573 -5.642 1.00 0.00 H new ATOM 234 N ASP A 16 1.869 -9.389 -6.599 1.00 0.00 N ATOM 235 CA ASP A 16 2.248 -9.482 -8.017 1.00 0.00 C ATOM 236 C ASP A 16 1.773 -8.189 -8.684 1.00 0.00 C ATOM 237 O ASP A 16 2.508 -7.537 -9.423 1.00 0.00 O ATOM 238 CB ASP A 16 1.621 -10.753 -8.594 1.00 0.00 C ATOM 239 CG ASP A 16 1.791 -11.939 -7.642 1.00 0.00 C ATOM 240 OD1 ASP A 16 2.891 -12.532 -7.621 1.00 0.00 O ATOM 241 OD2 ASP A 16 0.941 -12.053 -6.732 1.00 0.00 O ATOM 0 H ASP A 16 1.212 -10.125 -6.340 1.00 0.00 H new ATOM 0 HA ASP A 16 3.322 -9.567 -8.183 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.561 -10.585 -8.783 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.083 -10.985 -9.554 1.00 0.00 H new ATOM 247 N ASP A 17 0.612 -7.732 -8.223 1.00 0.00 N ATOM 248 CA ASP A 17 -0.095 -6.521 -8.662 1.00 0.00 C ATOM 249 C ASP A 17 0.710 -5.309 -8.191 1.00 0.00 C ATOM 250 O ASP A 17 0.431 -4.179 -8.590 1.00 0.00 O ATOM 251 CB ASP A 17 -1.423 -6.534 -7.902 1.00 0.00 C ATOM 252 CG ASP A 17 -2.755 -6.392 -8.643 1.00 0.00 C ATOM 253 OD1 ASP A 17 -3.476 -7.409 -8.722 1.00 0.00 O ATOM 254 OD2 ASP A 17 -3.246 -5.253 -8.798 1.00 0.00 O ATOM 0 H ASP A 17 0.104 -8.224 -7.488 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.232 -6.482 -9.743 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.464 -7.471 -7.347 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.379 -5.730 -7.167 1.00 0.00 H new ATOM 260 N CYS A 18 1.489 -5.513 -7.132 1.00 0.00 N ATOM 261 CA CYS A 18 2.382 -4.548 -6.477 1.00 0.00 C ATOM 262 C CYS A 18 3.853 -4.901 -6.714 1.00 0.00 C ATOM 263 O CYS A 18 4.723 -4.546 -5.920 1.00 0.00 O ATOM 264 CB CYS A 18 2.090 -4.600 -4.976 1.00 0.00 C ATOM 265 SG CYS A 18 0.335 -4.487 -4.467 1.00 0.00 S ATOM 0 H CYS A 18 1.518 -6.423 -6.672 1.00 0.00 H new ATOM 0 HA CYS A 18 2.207 -3.553 -6.887 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.497 -5.532 -4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.635 -3.787 -4.496 1.00 0.00 H new ATOM 271 N SER A 19 4.179 -5.644 -7.767 1.00 0.00 N ATOM 272 CA SER A 19 5.548 -6.049 -8.120 1.00 0.00 C ATOM 273 C SER A 19 6.667 -5.015 -8.261 1.00 0.00 C ATOM 274 O SER A 19 7.795 -5.290 -7.858 1.00 0.00 O ATOM 275 CB SER A 19 5.553 -6.953 -9.355 1.00 0.00 C ATOM 276 OG SER A 19 5.015 -6.236 -10.470 1.00 0.00 O ATOM 0 H SER A 19 3.481 -5.995 -8.423 1.00 0.00 H new ATOM 0 HA SER A 19 5.824 -6.555 -7.195 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.569 -7.281 -9.575 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.963 -7.849 -9.166 1.00 0.00 H new ATOM 0 HG SER A 19 4.053 -6.409 -10.537 1.00 0.00 H new ATOM 282 N GLY A 20 6.348 -3.885 -8.887 1.00 0.00 N ATOM 283 CA GLY A 20 7.317 -2.804 -9.114 1.00 0.00 C ATOM 284 C GLY A 20 7.475 -1.871 -7.912 1.00 0.00 C ATOM 285 O GLY A 20 7.956 -0.747 -8.042 1.00 0.00 O ATOM 0 H GLY A 20 5.416 -3.688 -9.252 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.286 -3.239 -9.357 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.004 -2.220 -9.980 1.00 0.00 H new ATOM 289 N ALA A 21 6.866 -2.271 -6.799 1.00 0.00 N ATOM 290 CA ALA A 21 6.911 -1.555 -5.515 1.00 0.00 C ATOM 291 C ALA A 21 8.304 -1.559 -4.883 1.00 0.00 C ATOM 292 O ALA A 21 9.126 -2.435 -5.145 1.00 0.00 O ATOM 293 CB ALA A 21 5.966 -2.259 -4.540 1.00 0.00 C ATOM 0 H ALA A 21 6.310 -3.125 -6.758 1.00 0.00 H new ATOM 0 HA ALA A 21 6.626 -0.521 -5.708 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.984 -1.744 -3.580 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.953 -2.244 -4.941 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.287 -3.292 -4.404 1.00 0.00 H new ATOM 299 N TRP A 22 8.456 -0.617 -3.955 1.00 0.00 N ATOM 300 CA TRP A 22 9.698 -0.449 -3.188 1.00 0.00 C ATOM 301 C TRP A 22 9.439 -0.278 -1.690 1.00 0.00 C ATOM 302 O TRP A 22 10.354 -0.361 -0.872 1.00 0.00 O ATOM 303 CB TRP A 22 10.596 0.650 -3.761 1.00 0.00 C ATOM 304 CG TRP A 22 9.991 2.053 -3.823 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.406 2.599 -4.886 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.168 3.064 -2.885 1.00 0.00 C ATOM 307 NE1 TRP A 22 9.173 3.888 -4.655 1.00 0.00 N ATOM 308 CE2 TRP A 22 9.655 4.220 -3.461 1.00 0.00 C ATOM 309 CE3 TRP A 22 10.796 3.113 -1.645 1.00 0.00 C ATOM 310 CZ2 TRP A 22 9.764 5.433 -2.791 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.908 4.328 -0.980 1.00 0.00 C ATOM 312 CH2 TRP A 22 10.398 5.487 -1.554 1.00 0.00 C ATOM 0 H TRP A 22 7.726 0.052 -3.710 1.00 0.00 H new ATOM 0 HA TRP A 22 10.255 -1.380 -3.296 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.506 0.696 -3.163 1.00 0.00 H new ATOM 0 HB3 TRP A 22 10.892 0.360 -4.769 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.158 2.075 -5.797 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.698 4.524 -5.295 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.194 2.212 -1.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.357 6.332 -3.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.392 4.372 -0.016 1.00 0.00 H new ATOM 0 HH2 TRP A 22 10.494 6.431 -1.038 1.00 0.00 H new ATOM 323 N PHE A 23 8.204 0.106 -1.377 1.00 0.00 N ATOM 324 CA PHE A 23 7.687 0.322 -0.018 1.00 0.00 C ATOM 325 C PHE A 23 6.539 -0.666 0.197 1.00 0.00 C ATOM 326 O PHE A 23 6.577 -1.491 1.109 1.00 0.00 O ATOM 327 CB PHE A 23 7.258 1.790 -0.008 1.00 0.00 C ATOM 328 CG PHE A 23 7.036 2.479 1.341 1.00 0.00 C ATOM 329 CD1 PHE A 23 5.958 2.132 2.145 1.00 0.00 C ATOM 330 CD2 PHE A 23 7.706 3.677 1.558 1.00 0.00 C ATOM 331 CE1 PHE A 23 5.524 3.005 3.136 1.00 0.00 C ATOM 332 CE2 PHE A 23 7.301 4.528 2.579 1.00 0.00 C ATOM 333 CZ PHE A 23 6.188 4.207 3.347 1.00 0.00 C ATOM 0 H PHE A 23 7.500 0.285 -2.093 1.00 0.00 H new ATOM 0 HA PHE A 23 8.395 0.148 0.792 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.013 2.359 -0.550 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.331 1.868 -0.576 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.458 1.186 2.001 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.543 3.947 0.932 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.669 2.748 3.743 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.850 5.437 2.775 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.840 4.891 4.107 1.00 0.00 H new ATOM 343 N CYS A 24 5.439 -0.482 -0.529 1.00 0.00 N ATOM 344 CA CYS A 24 4.248 -1.340 -0.460 1.00 0.00 C ATOM 345 C CYS A 24 4.267 -2.499 -1.459 1.00 0.00 C ATOM 346 O CYS A 24 3.401 -2.625 -2.322 1.00 0.00 O ATOM 347 CB CYS A 24 3.001 -0.457 -0.547 1.00 0.00 C ATOM 348 SG CYS A 24 2.779 0.621 0.916 1.00 0.00 S ATOM 0 H CYS A 24 5.344 0.283 -1.197 1.00 0.00 H new ATOM 0 HA CYS A 24 4.238 -1.853 0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.064 0.163 -1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.122 -1.091 -0.660 1.00 0.00 H new ATOM 354 N GLN A 25 5.088 -3.492 -1.132 1.00 0.00 N ATOM 355 CA GLN A 25 5.292 -4.707 -1.935 1.00 0.00 C ATOM 356 C GLN A 25 4.249 -5.825 -1.916 1.00 0.00 C ATOM 357 O GLN A 25 4.303 -6.735 -2.740 1.00 0.00 O ATOM 358 CB GLN A 25 6.661 -5.304 -1.604 1.00 0.00 C ATOM 359 CG GLN A 25 7.775 -4.901 -2.573 1.00 0.00 C ATOM 360 CD GLN A 25 7.781 -5.730 -3.859 1.00 0.00 C ATOM 361 OE1 GLN A 25 7.809 -6.960 -3.858 1.00 0.00 O ATOM 362 NE2 GLN A 25 8.015 -5.048 -4.976 1.00 0.00 N ATOM 0 H GLN A 25 5.648 -3.480 -0.279 1.00 0.00 H new ATOM 0 HA GLN A 25 5.195 -4.320 -2.950 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.944 -4.998 -0.597 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.578 -6.391 -1.596 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.663 -3.847 -2.828 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.738 -5.008 -2.074 1.00 0.00 H new ATOM 0 HE21 GLN A 25 7.989 -4.028 -4.966 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.220 -5.544 -5.843 1.00 0.00 H new ATOM 371 N ALA A 26 3.340 -5.789 -0.945 1.00 0.00 N ATOM 372 CA ALA A 26 2.283 -6.801 -0.812 1.00 0.00 C ATOM 373 C ALA A 26 0.897 -6.154 -0.793 1.00 0.00 C ATOM 374 O ALA A 26 0.661 -5.128 -0.159 1.00 0.00 O ATOM 375 CB ALA A 26 2.386 -7.550 0.519 1.00 0.00 C ATOM 0 H ALA A 26 3.311 -5.063 -0.229 1.00 0.00 H new ATOM 0 HA ALA A 26 2.411 -7.470 -1.663 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.589 -8.290 0.583 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.352 -8.051 0.581 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.291 -6.843 1.343 1.00 0.00 H new ATOM 381 N CYS A 27 -0.036 -6.826 -1.462 1.00 0.00 N ATOM 382 CA CYS A 27 -1.411 -6.305 -1.496 1.00 0.00 C ATOM 383 C CYS A 27 -2.138 -6.993 -0.339 1.00 0.00 C ATOM 384 O CYS A 27 -2.275 -8.214 -0.303 1.00 0.00 O ATOM 385 CB CYS A 27 -2.099 -6.678 -2.811 1.00 0.00 C ATOM 386 SG CYS A 27 -3.716 -5.837 -2.976 1.00 0.00 S ATOM 0 H CYS A 27 0.117 -7.697 -1.970 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.421 -5.218 -1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.458 -6.406 -3.649 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.242 -7.758 -2.856 1.00 0.00 H new ATOM 392 N TRP A 28 -2.754 -6.150 0.486 1.00 0.00 N ATOM 393 CA TRP A 28 -3.489 -6.648 1.657 1.00 0.00 C ATOM 394 C TRP A 28 -4.809 -7.296 1.232 1.00 0.00 C ATOM 395 O TRP A 28 -5.459 -6.934 0.252 1.00 0.00 O ATOM 396 CB TRP A 28 -3.578 -5.608 2.775 1.00 0.00 C ATOM 397 CG TRP A 28 -2.185 -5.328 3.342 1.00 0.00 C ATOM 398 CD1 TRP A 28 -1.046 -5.258 2.659 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.827 -5.486 4.676 1.00 0.00 C ATOM 400 NE1 TRP A 28 -0.006 -5.445 3.465 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.440 -5.555 4.718 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.542 -5.525 5.868 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.243 -5.638 5.925 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.865 -5.632 7.077 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.476 -5.669 7.114 1.00 0.00 C ATOM 0 H TRP A 28 -2.763 -5.136 0.374 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.920 -7.453 2.122 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.015 -4.686 2.391 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.236 -5.968 3.566 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.976 -5.075 1.597 1.00 0.00 H new ATOM 0 HE1 TRP A 28 0.969 -5.496 3.170 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.621 -5.472 5.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.322 -5.678 5.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.425 -5.687 7.999 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.041 -5.722 8.061 1.00 0.00 H new ATOM 416 N ASN A 29 -5.058 -8.360 1.989 1.00 0.00 N ATOM 417 CA ASN A 29 -6.219 -9.256 1.883 1.00 0.00 C ATOM 418 C ASN A 29 -7.576 -8.553 1.838 1.00 0.00 C ATOM 419 O ASN A 29 -8.106 -8.324 0.751 1.00 0.00 O ATOM 420 CB ASN A 29 -6.129 -10.347 2.952 1.00 0.00 C ATOM 421 CG ASN A 29 -5.754 -9.856 4.352 1.00 0.00 C ATOM 422 OD1 ASN A 29 -5.954 -8.707 4.740 1.00 0.00 O ATOM 423 ND2 ASN A 29 -5.092 -10.704 5.134 1.00 0.00 N ATOM 0 H ASN A 29 -4.423 -8.641 2.736 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.167 -9.727 0.902 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.090 -10.858 3.009 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.393 -11.086 2.634 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.755 -10.399 6.047 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.921 -11.660 4.821 1.00 0.00 H new ATOM 430 N SER A 30 -8.025 -8.095 3.003 1.00 0.00 N ATOM 431 CA SER A 30 -9.291 -7.388 3.237 1.00 0.00 C ATOM 432 C SER A 30 -9.314 -5.984 2.629 1.00 0.00 C ATOM 433 O SER A 30 -10.167 -5.724 1.782 1.00 0.00 O ATOM 434 CB SER A 30 -9.547 -7.184 4.732 1.00 0.00 C ATOM 435 OG SER A 30 -9.031 -8.263 5.517 1.00 0.00 O ATOM 0 H SER A 30 -7.488 -8.212 3.862 1.00 0.00 H new ATOM 0 HA SER A 30 -10.046 -8.021 2.770 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.088 -6.249 5.054 1.00 0.00 H new ATOM 0 HB3 SER A 30 -10.619 -7.089 4.907 1.00 0.00 H new ATOM 0 HG SER A 30 -9.213 -8.094 6.465 1.00 0.00 H new ATOM 441 N ALA A 31 -8.172 -5.310 2.724 1.00 0.00 N ATOM 442 CA ALA A 31 -8.032 -3.940 2.208 1.00 0.00 C ATOM 443 C ALA A 31 -7.823 -3.731 0.707 1.00 0.00 C ATOM 444 O ALA A 31 -7.980 -2.614 0.214 1.00 0.00 O ATOM 445 CB ALA A 31 -6.934 -3.243 3.013 1.00 0.00 C ATOM 0 H ALA A 31 -7.326 -5.685 3.153 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.019 -3.499 2.343 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.809 -2.223 2.650 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -7.213 -3.222 4.067 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.997 -3.787 2.897 1.00 0.00 H new ATOM 451 N ARG A 32 -7.344 -4.770 0.030 1.00 0.00 N ATOM 452 CA ARG A 32 -7.085 -4.781 -1.417 1.00 0.00 C ATOM 453 C ARG A 32 -6.185 -3.680 -1.981 1.00 0.00 C ATOM 454 O ARG A 32 -6.096 -3.483 -3.192 1.00 0.00 O ATOM 455 CB ARG A 32 -8.419 -4.816 -2.166 1.00 0.00 C ATOM 456 CG ARG A 32 -9.205 -6.116 -1.980 1.00 0.00 C ATOM 457 CD ARG A 32 -8.602 -7.315 -2.717 1.00 0.00 C ATOM 458 NE ARG A 32 -7.331 -7.731 -2.107 1.00 0.00 N ATOM 459 CZ ARG A 32 -6.868 -8.985 -2.019 1.00 0.00 C ATOM 460 NH1 ARG A 32 -7.613 -10.033 -2.395 1.00 0.00 N ATOM 461 NH2 ARG A 32 -5.657 -9.230 -1.499 1.00 0.00 N ATOM 0 H ARG A 32 -7.117 -5.656 0.481 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.496 -5.684 -1.579 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.034 -3.981 -1.831 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.231 -4.667 -3.229 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.261 -6.346 -0.916 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.227 -5.964 -2.328 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.306 -8.147 -2.700 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.439 -7.057 -3.763 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.746 -6.994 -1.713 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.555 -9.885 -2.758 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.238 -10.979 -2.319 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.079 -8.458 -1.166 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.313 -10.188 -1.436 1.00 0.00 H new ATOM 475 N THR A 33 -5.339 -3.128 -1.117 1.00 0.00 N ATOM 476 CA THR A 33 -4.419 -2.060 -1.534 1.00 0.00 C ATOM 477 C THR A 33 -2.972 -2.445 -1.221 1.00 0.00 C ATOM 478 O THR A 33 -2.709 -3.382 -0.470 1.00 0.00 O ATOM 479 CB THR A 33 -4.733 -0.756 -0.800 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.685 -1.009 0.607 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.066 -0.129 -1.216 1.00 0.00 C ATOM 0 H THR A 33 -5.266 -3.394 -0.135 1.00 0.00 H new ATOM 0 HA THR A 33 -4.546 -1.921 -2.608 1.00 0.00 H new ATOM 0 HB THR A 33 -3.980 -0.017 -1.076 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.350 -0.214 1.071 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.225 0.793 -0.656 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.046 0.093 -2.283 1.00 0.00 H new ATOM 0 HG23 THR A 33 -6.877 -0.826 -1.005 1.00 0.00 H new ATOM 489 N CYS A 34 -2.119 -1.979 -2.129 1.00 0.00 N ATOM 490 CA CYS A 34 -0.673 -2.216 -2.013 1.00 0.00 C ATOM 491 C CYS A 34 -0.240 -1.570 -0.696 1.00 0.00 C ATOM 492 O CYS A 34 -0.309 -0.359 -0.492 1.00 0.00 O ATOM 493 CB CYS A 34 0.101 -1.704 -3.230 1.00 0.00 C ATOM 494 SG CYS A 34 -0.245 -2.562 -4.809 1.00 0.00 S ATOM 0 H CYS A 34 -2.395 -1.439 -2.949 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.447 -3.282 -1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.119 -0.644 -3.358 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.167 -1.785 -3.020 1.00 0.00 H new ATOM 500 N GLY A 35 0.285 -2.462 0.140 1.00 0.00 N ATOM 501 CA GLY A 35 0.791 -2.189 1.492 1.00 0.00 C ATOM 502 C GLY A 35 2.084 -2.959 1.767 1.00 0.00 C ATOM 503 O GLY A 35 2.614 -3.604 0.865 1.00 0.00 O ATOM 0 H GLY A 35 0.376 -3.445 -0.115 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.970 -1.120 1.607 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.036 -2.466 2.228 1.00 0.00 H new ATOM 507 N PRO A 36 2.584 -2.949 3.000 1.00 0.00 N ATOM 508 CA PRO A 36 3.837 -3.645 3.328 1.00 0.00 C ATOM 509 C PRO A 36 3.799 -5.145 3.027 1.00 0.00 C ATOM 510 O PRO A 36 2.763 -5.779 3.219 1.00 0.00 O ATOM 511 CB PRO A 36 4.108 -3.297 4.794 1.00 0.00 C ATOM 512 CG PRO A 36 2.701 -3.174 5.382 1.00 0.00 C ATOM 513 CD PRO A 36 1.859 -2.613 4.235 1.00 0.00 C ATOM 0 HA PRO A 36 4.661 -3.316 2.695 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.688 -4.073 5.293 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.669 -2.368 4.892 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.324 -4.140 5.716 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.688 -2.510 6.247 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.861 -3.051 4.233 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.734 -1.535 4.333 1.00 0.00 H new ATOM 521 N TYR A 37 4.996 -5.722 2.997 1.00 0.00 N ATOM 522 CA TYR A 37 5.109 -7.156 2.696 1.00 0.00 C ATOM 523 C TYR A 37 4.572 -8.182 3.697 1.00 0.00 C ATOM 524 O TYR A 37 4.056 -9.200 3.239 1.00 0.00 O ATOM 525 CB TYR A 37 6.547 -7.515 2.316 1.00 0.00 C ATOM 526 CG TYR A 37 6.673 -8.326 1.024 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.610 -9.020 0.459 1.00 0.00 C ATOM 528 CD2 TYR A 37 7.837 -8.158 0.284 1.00 0.00 C ATOM 529 CE1 TYR A 37 5.685 -9.492 -0.846 1.00 0.00 C ATOM 530 CE2 TYR A 37 7.915 -8.611 -1.027 1.00 0.00 C ATOM 531 CZ TYR A 37 6.829 -9.262 -1.600 1.00 0.00 C ATOM 532 OH TYR A 37 6.690 -9.322 -2.952 1.00 0.00 O ATOM 0 H TYR A 37 5.879 -5.242 3.171 1.00 0.00 H new ATOM 0 HA TYR A 37 4.411 -7.253 1.864 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.123 -6.596 2.212 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.995 -8.082 3.132 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.716 -9.194 1.040 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.690 -7.670 0.733 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.856 -10.036 -1.273 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.818 -8.458 -1.600 1.00 0.00 H new ATOM 0 HH TYR A 37 7.051 -8.505 -3.355 1.00 0.00 H new