USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 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 Single : A 5 THR OG1 : rot 25:sc= -1.61 USER MOD Single : A 6 THR OG1 : rot 42:sc= 0.171 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 151:sc= 0.556 (180deg=0.177) USER MOD Single : A 20 THR OG1 : rot 67:sc= 0.628 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.139 USER MOD Single : A 25 THR OG1 : rot -150:sc= 0.243 USER MOD Single : A 26 SER OG : rot 180:sc= -0.013 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -1.37 K(o=-1.4,f=-0.4) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -5:sc= 0.799 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -9.709 11.446 -1.019 1.00 0.00 N ATOM 43 CA CYS A 4 -8.978 10.551 -1.909 1.00 0.00 C ATOM 44 C CYS A 4 -7.544 10.357 -1.426 1.00 0.00 C ATOM 45 O CYS A 4 -6.739 11.288 -1.449 1.00 0.00 O ATOM 46 CB CYS A 4 -8.980 11.104 -3.335 1.00 0.00 C ATOM 47 SG CYS A 4 -10.504 10.747 -4.268 1.00 0.00 S ATOM 0 HA CYS A 4 -9.478 9.582 -1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.836 12.184 -3.295 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.130 10.688 -3.876 1.00 0.00 H new ATOM 52 N THR A 5 -7.232 9.141 -0.990 1.00 0.00 N ATOM 53 CA THR A 5 -5.895 8.823 -0.501 1.00 0.00 C ATOM 54 C THR A 5 -4.855 9.000 -1.602 1.00 0.00 C ATOM 55 O THR A 5 -5.196 9.148 -2.775 1.00 0.00 O ATOM 56 CB THR A 5 -5.853 7.389 0.030 1.00 0.00 C ATOM 57 OG1 THR A 5 -6.249 6.471 -0.974 1.00 0.00 O ATOM 58 CG2 THR A 5 -6.745 7.169 1.232 1.00 0.00 C ATOM 0 H THR A 5 -7.887 8.359 -0.965 1.00 0.00 H new ATOM 0 HA THR A 5 -5.659 9.512 0.310 1.00 0.00 H new ATOM 0 HB THR A 5 -4.819 7.223 0.331 1.00 0.00 H new ATOM 0 HG1 THR A 5 -6.077 6.858 -1.858 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.668 6.132 1.557 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.433 7.828 2.042 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.778 7.389 0.963 1.00 0.00 H new ATOM 66 N THR A 6 -3.583 8.985 -1.214 1.00 0.00 N ATOM 67 CA THR A 6 -2.491 9.143 -2.168 1.00 0.00 C ATOM 68 C THR A 6 -1.206 8.520 -1.631 1.00 0.00 C ATOM 69 O THR A 6 -0.651 8.980 -0.634 1.00 0.00 O ATOM 70 CB THR A 6 -2.264 10.625 -2.473 1.00 0.00 C ATOM 71 OG1 THR A 6 -2.208 11.381 -1.276 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.343 11.228 -3.347 1.00 0.00 C ATOM 0 H THR A 6 -3.284 8.865 -0.246 1.00 0.00 H new ATOM 0 HA THR A 6 -2.767 8.628 -3.088 1.00 0.00 H new ATOM 0 HB THR A 6 -1.317 10.667 -3.011 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.684 10.894 -0.606 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.121 12.280 -3.525 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.378 10.699 -4.299 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.308 11.140 -2.847 1.00 0.00 H new ATOM 80 N GLY A 7 -0.740 7.470 -2.300 1.00 0.00 N ATOM 81 CA GLY A 7 0.475 6.801 -1.875 1.00 0.00 C ATOM 82 C GLY A 7 0.686 5.473 -2.580 1.00 0.00 C ATOM 83 O GLY A 7 0.027 5.189 -3.580 1.00 0.00 O ATOM 0 H GLY A 7 -1.182 7.071 -3.128 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.329 7.450 -2.067 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.437 6.635 -0.798 1.00 0.00 H new ATOM 87 N PRO A 8 1.610 4.635 -2.080 1.00 0.00 N ATOM 88 CA PRO A 8 1.902 3.331 -2.679 1.00 0.00 C ATOM 89 C PRO A 8 0.860 2.274 -2.327 1.00 0.00 C ATOM 90 O PRO A 8 0.506 1.438 -3.159 1.00 0.00 O ATOM 91 CB PRO A 8 3.255 2.970 -2.070 1.00 0.00 C ATOM 92 CG PRO A 8 3.250 3.631 -0.734 1.00 0.00 C ATOM 93 CD PRO A 8 2.448 4.897 -0.893 1.00 0.00 C ATOM 0 HA PRO A 8 1.898 3.372 -3.768 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.374 1.890 -1.978 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.077 3.330 -2.688 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.806 2.981 0.020 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.266 3.852 -0.406 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.840 5.099 -0.011 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.093 5.763 -1.042 1.00 0.00 H new ATOM 101 N CYS A 9 0.374 2.312 -1.090 1.00 0.00 N ATOM 102 CA CYS A 9 -0.624 1.350 -0.634 1.00 0.00 C ATOM 103 C CYS A 9 -1.975 1.608 -1.295 1.00 0.00 C ATOM 104 O CYS A 9 -2.698 0.672 -1.635 1.00 0.00 O ATOM 105 CB CYS A 9 -0.761 1.408 0.889 1.00 0.00 C ATOM 106 SG CYS A 9 -0.388 -0.166 1.728 1.00 0.00 S ATOM 0 H CYS A 9 0.654 2.996 -0.387 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.289 0.353 -0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.095 2.180 1.274 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.778 1.710 1.141 1.00 0.00 H new ATOM 111 N CYS A 10 -2.309 2.881 -1.476 1.00 0.00 N ATOM 112 CA CYS A 10 -3.572 3.258 -2.100 1.00 0.00 C ATOM 113 C CYS A 10 -3.366 3.597 -3.572 1.00 0.00 C ATOM 114 O CYS A 10 -2.285 4.026 -3.974 1.00 0.00 O ATOM 115 CB CYS A 10 -4.198 4.446 -1.366 1.00 0.00 C ATOM 116 SG CYS A 10 -3.239 5.990 -1.486 1.00 0.00 S ATOM 0 H CYS A 10 -1.723 3.669 -1.200 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.252 2.408 -2.033 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.197 4.620 -1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.317 4.187 -0.314 1.00 0.00 H new ATOM 121 N ARG A 11 -4.408 3.398 -4.373 1.00 0.00 N ATOM 122 CA ARG A 11 -4.333 3.679 -5.800 1.00 0.00 C ATOM 123 C ARG A 11 -4.245 5.180 -6.056 1.00 0.00 C ATOM 124 O ARG A 11 -3.153 5.740 -6.144 1.00 0.00 O ATOM 125 CB ARG A 11 -5.542 3.078 -6.526 1.00 0.00 C ATOM 126 CG ARG A 11 -5.246 1.747 -7.200 1.00 0.00 C ATOM 127 CD ARG A 11 -6.367 0.745 -6.975 1.00 0.00 C ATOM 128 NE ARG A 11 -5.921 -0.631 -7.181 1.00 0.00 N ATOM 129 CZ ARG A 11 -5.738 -1.179 -8.379 1.00 0.00 C ATOM 130 NH1 ARG A 11 -5.961 -0.474 -9.481 1.00 0.00 N ATOM 131 NH2 ARG A 11 -5.330 -2.437 -8.477 1.00 0.00 N ATOM 0 H ARG A 11 -5.311 3.044 -4.058 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.427 3.217 -6.192 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.354 2.942 -5.811 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.894 3.786 -7.277 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.106 1.903 -8.270 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.311 1.342 -6.812 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.752 0.853 -5.961 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.191 0.964 -7.654 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.739 -1.205 -6.358 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.275 0.494 -9.412 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.819 -0.900 -10.397 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.157 -2.984 -7.634 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.190 -2.858 -9.396 1.00 0.00 H new ATOM 145 N GLN A 12 -5.397 5.827 -6.176 1.00 0.00 N ATOM 146 CA GLN A 12 -5.446 7.262 -6.422 1.00 0.00 C ATOM 147 C GLN A 12 -6.448 7.947 -5.499 1.00 0.00 C ATOM 148 O GLN A 12 -6.389 9.160 -5.297 1.00 0.00 O ATOM 149 CB GLN A 12 -5.817 7.542 -7.881 1.00 0.00 C ATOM 150 CG GLN A 12 -6.716 6.485 -8.503 1.00 0.00 C ATOM 151 CD GLN A 12 -7.585 7.040 -9.615 1.00 0.00 C ATOM 152 OE1 GLN A 12 -8.676 7.553 -9.369 1.00 0.00 O ATOM 153 NE2 GLN A 12 -7.103 6.939 -10.849 1.00 0.00 N ATOM 0 H GLN A 12 -6.311 5.380 -6.107 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.455 7.666 -6.217 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.316 8.509 -7.939 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.903 7.619 -8.470 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.101 5.676 -8.897 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.352 6.054 -7.730 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.193 6.506 -11.007 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.643 7.295 -11.638 1.00 0.00 H new ATOM 162 N CYS A 13 -7.376 7.169 -4.950 1.00 0.00 N ATOM 163 CA CYS A 13 -8.395 7.720 -4.061 1.00 0.00 C ATOM 164 C CYS A 13 -8.597 6.865 -2.810 1.00 0.00 C ATOM 165 O CYS A 13 -8.996 7.380 -1.766 1.00 0.00 O ATOM 166 CB CYS A 13 -9.721 7.865 -4.809 1.00 0.00 C ATOM 167 SG CYS A 13 -9.901 9.442 -5.703 1.00 0.00 S ATOM 0 H CYS A 13 -7.444 6.163 -5.103 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.044 8.699 -3.736 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.817 7.044 -5.519 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.540 7.768 -4.097 1.00 0.00 H new ATOM 172 N LYS A 14 -8.335 5.563 -2.910 1.00 0.00 N ATOM 173 CA LYS A 14 -8.512 4.675 -1.767 1.00 0.00 C ATOM 174 C LYS A 14 -7.437 3.596 -1.730 1.00 0.00 C ATOM 175 O LYS A 14 -6.745 3.356 -2.719 1.00 0.00 O ATOM 176 CB LYS A 14 -9.897 4.027 -1.810 1.00 0.00 C ATOM 177 CG LYS A 14 -11.005 4.924 -1.286 1.00 0.00 C ATOM 178 CD LYS A 14 -11.643 5.733 -2.404 1.00 0.00 C ATOM 179 CE LYS A 14 -13.137 5.908 -2.182 1.00 0.00 C ATOM 180 NZ LYS A 14 -13.897 5.871 -3.462 1.00 0.00 N ATOM 0 H LYS A 14 -8.004 5.106 -3.760 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.422 5.276 -0.862 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.125 3.745 -2.838 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.877 3.108 -1.224 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.765 4.316 -0.796 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.602 5.599 -0.531 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.166 6.711 -2.465 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.472 5.235 -3.358 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.500 5.121 -1.521 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.320 6.857 -1.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.911 5.994 -3.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.568 6.638 -4.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.743 4.956 -3.931 1.00 0.00 H new ATOM 194 N LEU A 15 -7.308 2.946 -0.577 1.00 0.00 N ATOM 195 CA LEU A 15 -6.323 1.886 -0.397 1.00 0.00 C ATOM 196 C LEU A 15 -6.483 0.809 -1.466 1.00 0.00 C ATOM 197 O LEU A 15 -7.598 0.495 -1.880 1.00 0.00 O ATOM 198 CB LEU A 15 -6.469 1.263 0.992 1.00 0.00 C ATOM 199 CG LEU A 15 -7.881 0.789 1.340 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.073 -0.661 0.923 1.00 0.00 C ATOM 201 CD2 LEU A 15 -8.149 0.959 2.827 1.00 0.00 C ATOM 0 H LEU A 15 -7.876 3.136 0.249 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.330 2.324 -0.493 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.788 0.415 1.067 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.153 1.993 1.737 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.596 1.402 0.791 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.083 -0.982 1.178 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.924 -0.753 -0.153 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.350 -1.288 1.445 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.158 0.617 3.056 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.428 0.372 3.396 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.053 2.011 3.096 1.00 0.00 H new ATOM 213 N LYS A 16 -5.364 0.246 -1.907 1.00 0.00 N ATOM 214 CA LYS A 16 -5.389 -0.796 -2.924 1.00 0.00 C ATOM 215 C LYS A 16 -5.736 -2.146 -2.302 1.00 0.00 C ATOM 216 O LYS A 16 -5.600 -2.333 -1.092 1.00 0.00 O ATOM 217 CB LYS A 16 -4.038 -0.882 -3.636 1.00 0.00 C ATOM 218 CG LYS A 16 -3.683 0.369 -4.423 1.00 0.00 C ATOM 219 CD LYS A 16 -2.627 0.083 -5.478 1.00 0.00 C ATOM 220 CE LYS A 16 -1.835 1.332 -5.828 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.385 1.040 -6.000 1.00 0.00 N ATOM 0 H LYS A 16 -4.431 0.493 -1.577 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.156 -0.539 -3.654 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.259 -1.069 -2.897 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.047 -1.736 -4.313 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.579 0.765 -4.901 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.319 1.138 -3.741 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.949 -0.689 -5.115 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.105 -0.309 -6.376 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.229 1.766 -6.747 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.965 2.076 -5.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.027 1.715 -6.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.098 1.129 -5.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.266 0.072 -6.362 1.00 0.00 H new ATOM 235 N PRO A 17 -6.189 -3.111 -3.120 1.00 0.00 N ATOM 236 CA PRO A 17 -6.552 -4.447 -2.638 1.00 0.00 C ATOM 237 C PRO A 17 -5.448 -5.077 -1.795 1.00 0.00 C ATOM 238 O PRO A 17 -4.270 -5.007 -2.145 1.00 0.00 O ATOM 239 CB PRO A 17 -6.763 -5.245 -3.926 1.00 0.00 C ATOM 240 CG PRO A 17 -7.134 -4.224 -4.946 1.00 0.00 C ATOM 241 CD PRO A 17 -6.381 -2.976 -4.577 1.00 0.00 C ATOM 0 HA PRO A 17 -7.427 -4.423 -1.989 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.858 -5.781 -4.213 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.550 -5.990 -3.806 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.867 -4.559 -5.948 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.209 -4.045 -4.946 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.429 -2.911 -5.103 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.945 -2.078 -4.826 1.00 0.00 H new ATOM 249 N ALA A 18 -5.837 -5.693 -0.681 1.00 0.00 N ATOM 250 CA ALA A 18 -4.880 -6.337 0.214 1.00 0.00 C ATOM 251 C ALA A 18 -3.953 -7.276 -0.553 1.00 0.00 C ATOM 252 O ALA A 18 -4.385 -8.308 -1.067 1.00 0.00 O ATOM 253 CB ALA A 18 -5.613 -7.097 1.309 1.00 0.00 C ATOM 0 H ALA A 18 -6.808 -5.760 -0.377 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.268 -5.559 0.671 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.888 -7.573 1.970 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.228 -6.404 1.884 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.249 -7.859 0.859 1.00 0.00 H new ATOM 259 N GLY A 19 -2.678 -6.909 -0.629 1.00 0.00 N ATOM 260 CA GLY A 19 -1.711 -7.727 -1.338 1.00 0.00 C ATOM 261 C GLY A 19 -0.808 -6.911 -2.248 1.00 0.00 C ATOM 262 O GLY A 19 0.159 -7.435 -2.800 1.00 0.00 O ATOM 0 H GLY A 19 -2.297 -6.060 -0.212 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.099 -8.267 -0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.238 -8.474 -1.931 1.00 0.00 H new ATOM 266 N THR A 20 -1.122 -5.628 -2.404 1.00 0.00 N ATOM 267 CA THR A 20 -0.330 -4.745 -3.251 1.00 0.00 C ATOM 268 C THR A 20 0.986 -4.386 -2.573 1.00 0.00 C ATOM 269 O THR A 20 1.000 -3.742 -1.524 1.00 0.00 O ATOM 270 CB THR A 20 -1.116 -3.473 -3.573 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.483 -3.770 -3.792 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.602 -2.746 -4.797 1.00 0.00 C ATOM 0 H THR A 20 -1.919 -5.178 -1.955 1.00 0.00 H new ATOM 0 HA THR A 20 -0.110 -5.271 -4.180 1.00 0.00 H new ATOM 0 HB THR A 20 -0.987 -2.826 -2.705 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.890 -4.076 -2.954 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.203 -1.853 -4.969 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.438 -2.458 -4.640 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.670 -3.402 -5.665 1.00 0.00 H new ATOM 280 N THR A 21 2.091 -4.809 -3.176 1.00 0.00 N ATOM 281 CA THR A 21 3.412 -4.534 -2.625 1.00 0.00 C ATOM 282 C THR A 21 3.724 -3.042 -2.668 1.00 0.00 C ATOM 283 O THR A 21 3.201 -2.311 -3.509 1.00 0.00 O ATOM 284 CB THR A 21 4.483 -5.318 -3.389 1.00 0.00 C ATOM 285 OG1 THR A 21 3.919 -5.993 -4.500 1.00 0.00 O ATOM 286 CG2 THR A 21 5.185 -6.347 -2.532 1.00 0.00 C ATOM 0 H THR A 21 2.098 -5.343 -4.045 1.00 0.00 H new ATOM 0 HA THR A 21 3.415 -4.854 -1.583 1.00 0.00 H new ATOM 0 HB THR A 21 5.212 -4.575 -3.713 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.621 -6.486 -4.974 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.932 -6.869 -3.129 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.673 -5.850 -1.694 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.456 -7.064 -2.154 1.00 0.00 H new ATOM 294 N CYS A 22 4.579 -2.598 -1.753 1.00 0.00 N ATOM 295 CA CYS A 22 4.962 -1.194 -1.682 1.00 0.00 C ATOM 296 C CYS A 22 6.222 -0.931 -2.501 1.00 0.00 C ATOM 297 O CYS A 22 6.179 -0.249 -3.525 1.00 0.00 O ATOM 298 CB CYS A 22 5.187 -0.778 -0.226 1.00 0.00 C ATOM 299 SG CYS A 22 4.531 0.870 0.187 1.00 0.00 S ATOM 0 H CYS A 22 5.020 -3.191 -1.050 1.00 0.00 H new ATOM 0 HA CYS A 22 4.150 -0.600 -2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.722 -1.516 0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.256 -0.795 -0.016 1.00 0.00 H new ATOM 304 N TRP A 23 7.344 -1.477 -2.042 1.00 0.00 N ATOM 305 CA TRP A 23 8.617 -1.301 -2.732 1.00 0.00 C ATOM 306 C TRP A 23 8.910 -2.487 -3.643 1.00 0.00 C ATOM 307 O TRP A 23 8.873 -2.369 -4.867 1.00 0.00 O ATOM 308 CB TRP A 23 9.750 -1.126 -1.719 1.00 0.00 C ATOM 309 CG TRP A 23 11.083 -0.876 -2.356 1.00 0.00 C ATOM 310 CD1 TRP A 23 11.316 -0.301 -3.572 1.00 0.00 C ATOM 311 CD2 TRP A 23 12.368 -1.196 -1.810 1.00 0.00 C ATOM 312 NE1 TRP A 23 12.667 -0.243 -3.815 1.00 0.00 N ATOM 313 CE2 TRP A 23 13.334 -0.786 -2.748 1.00 0.00 C ATOM 314 CE3 TRP A 23 12.796 -1.788 -0.618 1.00 0.00 C ATOM 315 CZ2 TRP A 23 14.700 -0.949 -2.531 1.00 0.00 C ATOM 316 CZ3 TRP A 23 14.152 -1.949 -0.404 1.00 0.00 C ATOM 317 CH2 TRP A 23 15.090 -1.531 -1.356 1.00 0.00 C ATOM 0 H TRP A 23 7.397 -2.044 -1.196 1.00 0.00 H new ATOM 0 HA TRP A 23 8.548 -0.404 -3.347 1.00 0.00 H new ATOM 0 HB2 TRP A 23 9.510 -0.294 -1.057 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.814 -2.020 -1.098 1.00 0.00 H new ATOM 0 HD1 TRP A 23 10.550 0.056 -4.245 1.00 0.00 H new ATOM 0 HE1 TRP A 23 13.103 0.142 -4.653 1.00 0.00 H new ATOM 0 HE3 TRP A 23 12.080 -2.114 0.122 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 15.425 -0.628 -3.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 14.494 -2.405 0.513 1.00 0.00 H new ATOM 0 HH2 TRP A 23 16.143 -1.671 -1.159 1.00 0.00 H new ATOM 328 N ARG A 24 9.202 -3.628 -3.034 1.00 0.00 N ATOM 329 CA ARG A 24 9.504 -4.842 -3.783 1.00 0.00 C ATOM 330 C ARG A 24 10.730 -4.644 -4.668 1.00 0.00 C ATOM 331 O ARG A 24 10.626 -4.142 -5.787 1.00 0.00 O ATOM 332 CB ARG A 24 8.303 -5.250 -4.639 1.00 0.00 C ATOM 333 CG ARG A 24 8.460 -6.610 -5.299 1.00 0.00 C ATOM 334 CD ARG A 24 7.772 -6.655 -6.653 1.00 0.00 C ATOM 335 NE ARG A 24 7.821 -7.988 -7.249 1.00 0.00 N ATOM 336 CZ ARG A 24 7.114 -8.349 -8.317 1.00 0.00 C ATOM 337 NH1 ARG A 24 6.303 -7.481 -8.909 1.00 0.00 N ATOM 338 NH2 ARG A 24 7.218 -9.582 -8.794 1.00 0.00 N ATOM 0 H ARG A 24 9.236 -3.739 -2.021 1.00 0.00 H new ATOM 0 HA ARG A 24 9.719 -5.636 -3.068 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.409 -5.259 -4.015 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.145 -4.497 -5.411 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.519 -6.837 -5.420 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.041 -7.380 -4.651 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.733 -6.346 -6.542 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.247 -5.940 -7.325 1.00 0.00 H new ATOM 0 HE ARG A 24 8.433 -8.683 -6.821 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.219 -6.532 -8.546 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.764 -7.763 -9.727 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.840 -10.253 -8.342 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.676 -9.860 -9.613 1.00 0.00 H new ATOM 352 N THR A 25 11.891 -5.044 -4.160 1.00 0.00 N ATOM 353 CA THR A 25 13.138 -4.911 -4.905 1.00 0.00 C ATOM 354 C THR A 25 13.621 -6.269 -5.404 1.00 0.00 C ATOM 355 O THR A 25 14.228 -6.369 -6.470 1.00 0.00 O ATOM 356 CB THR A 25 14.213 -4.265 -4.029 1.00 0.00 C ATOM 357 OG1 THR A 25 13.623 -3.505 -2.989 1.00 0.00 O ATOM 358 CG2 THR A 25 15.140 -3.349 -4.798 1.00 0.00 C ATOM 0 H THR A 25 11.995 -5.463 -3.236 1.00 0.00 H new ATOM 0 HA THR A 25 12.950 -4.273 -5.768 1.00 0.00 H new ATOM 0 HB THR A 25 14.797 -5.094 -3.629 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.210 -2.755 -2.758 1.00 0.00 H new ATOM 0 HG21 THR A 25 15.878 -2.924 -4.118 1.00 0.00 H new ATOM 0 HG22 THR A 25 15.649 -3.917 -5.577 1.00 0.00 H new ATOM 0 HG23 THR A 25 14.562 -2.545 -5.254 1.00 0.00 H new ATOM 366 N SER A 26 13.346 -7.311 -4.627 1.00 0.00 N ATOM 367 CA SER A 26 13.752 -8.664 -4.991 1.00 0.00 C ATOM 368 C SER A 26 13.199 -9.683 -4.001 1.00 0.00 C ATOM 369 O SER A 26 12.216 -10.368 -4.282 1.00 0.00 O ATOM 370 CB SER A 26 15.278 -8.762 -5.048 1.00 0.00 C ATOM 371 OG SER A 26 15.882 -7.864 -4.133 1.00 0.00 O ATOM 0 H SER A 26 12.844 -7.245 -3.742 1.00 0.00 H new ATOM 0 HA SER A 26 13.344 -8.887 -5.977 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.589 -9.782 -4.820 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.622 -8.542 -6.059 1.00 0.00 H new ATOM 0 HG SER A 26 16.857 -7.947 -4.188 1.00 0.00 H new ATOM 377 N VAL A 27 13.839 -9.776 -2.842 1.00 0.00 N ATOM 378 CA VAL A 27 13.415 -10.710 -1.806 1.00 0.00 C ATOM 379 C VAL A 27 12.474 -10.037 -0.812 1.00 0.00 C ATOM 380 O VAL A 27 11.589 -10.680 -0.246 1.00 0.00 O ATOM 381 CB VAL A 27 14.624 -11.292 -1.047 1.00 0.00 C ATOM 382 CG1 VAL A 27 15.402 -10.188 -0.348 1.00 0.00 C ATOM 383 CG2 VAL A 27 14.173 -12.350 -0.050 1.00 0.00 C ATOM 0 H VAL A 27 14.655 -9.215 -2.595 1.00 0.00 H new ATOM 0 HA VAL A 27 12.887 -11.522 -2.306 1.00 0.00 H new ATOM 0 HB VAL A 27 15.286 -11.767 -1.771 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.251 -10.620 0.182 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.762 -9.472 -1.087 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.752 -9.679 0.363 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.041 -12.748 0.475 1.00 0.00 H new ATOM 0 HG22 VAL A 27 13.487 -11.903 0.669 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.668 -13.157 -0.580 1.00 0.00 H new ATOM 393 N SER A 28 12.670 -8.739 -0.604 1.00 0.00 N ATOM 394 CA SER A 28 11.839 -7.979 0.322 1.00 0.00 C ATOM 395 C SER A 28 10.601 -7.433 -0.381 1.00 0.00 C ATOM 396 O SER A 28 10.702 -6.779 -1.419 1.00 0.00 O ATOM 397 CB SER A 28 12.641 -6.829 0.934 1.00 0.00 C ATOM 398 OG SER A 28 14.030 -7.109 0.914 1.00 0.00 O ATOM 0 H SER A 28 13.397 -8.192 -1.064 1.00 0.00 H new ATOM 0 HA SER A 28 11.517 -8.651 1.117 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.444 -5.910 0.382 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.316 -6.660 1.960 1.00 0.00 H new ATOM 0 HG SER A 28 14.521 -6.358 1.309 1.00 0.00 H new ATOM 404 N SER A 29 9.433 -7.705 0.191 1.00 0.00 N ATOM 405 CA SER A 29 8.174 -7.240 -0.381 1.00 0.00 C ATOM 406 C SER A 29 7.268 -6.657 0.699 1.00 0.00 C ATOM 407 O SER A 29 7.046 -7.278 1.738 1.00 0.00 O ATOM 408 CB SER A 29 7.460 -8.389 -1.096 1.00 0.00 C ATOM 409 OG SER A 29 8.067 -8.667 -2.346 1.00 0.00 O ATOM 0 H SER A 29 9.332 -8.245 1.050 1.00 0.00 H new ATOM 0 HA SER A 29 8.400 -6.455 -1.103 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.483 -9.281 -0.470 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.411 -8.132 -1.246 1.00 0.00 H new ATOM 0 HG SER A 29 7.594 -9.406 -2.782 1.00 0.00 H new ATOM 415 N HIS A 30 6.748 -5.461 0.445 1.00 0.00 N ATOM 416 CA HIS A 30 5.866 -4.794 1.396 1.00 0.00 C ATOM 417 C HIS A 30 4.416 -4.851 0.925 1.00 0.00 C ATOM 418 O HIS A 30 3.885 -3.873 0.398 1.00 0.00 O ATOM 419 CB HIS A 30 6.296 -3.338 1.588 1.00 0.00 C ATOM 420 CG HIS A 30 7.657 -3.191 2.194 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.877 -2.580 3.411 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.874 -3.581 1.746 1.00 0.00 C ATOM 423 CE1 HIS A 30 9.169 -2.600 3.684 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.796 -3.202 2.691 1.00 0.00 N ATOM 0 H HIS A 30 6.922 -4.934 -0.411 1.00 0.00 H new ATOM 0 HA HIS A 30 5.940 -5.316 2.350 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.281 -2.833 0.622 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.568 -2.833 2.223 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.081 -4.094 0.819 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.634 -2.193 4.570 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.802 -3.360 2.634 1.00 0.00 H new ATOM 433 N TYR A 31 3.781 -6.002 1.120 1.00 0.00 N ATOM 434 CA TYR A 31 2.392 -6.187 0.716 1.00 0.00 C ATOM 435 C TYR A 31 1.470 -5.256 1.497 1.00 0.00 C ATOM 436 O TYR A 31 1.666 -5.032 2.692 1.00 0.00 O ATOM 437 CB TYR A 31 1.967 -7.641 0.927 1.00 0.00 C ATOM 438 CG TYR A 31 2.778 -8.633 0.125 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.722 -8.642 -1.263 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.600 -9.559 0.755 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.462 -9.548 -2.001 1.00 0.00 C ATOM 442 CE2 TYR A 31 4.343 -10.467 0.024 1.00 0.00 C ATOM 443 CZ TYR A 31 4.270 -10.457 -1.353 1.00 0.00 C ATOM 444 OH TYR A 31 5.008 -11.360 -2.083 1.00 0.00 O ATOM 0 H TYR A 31 4.206 -6.821 1.555 1.00 0.00 H new ATOM 0 HA TYR A 31 2.312 -5.943 -0.343 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.054 -7.886 1.986 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.915 -7.745 0.661 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.091 -7.930 -1.774 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.659 -9.570 1.833 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.407 -9.543 -3.080 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.977 -11.181 0.529 1.00 0.00 H new ATOM 0 HH TYR A 31 5.524 -11.929 -1.474 1.00 0.00 H new ATOM 454 N CYS A 32 0.465 -4.718 0.815 1.00 0.00 N ATOM 455 CA CYS A 32 -0.487 -3.812 1.446 1.00 0.00 C ATOM 456 C CYS A 32 -1.630 -4.590 2.091 1.00 0.00 C ATOM 457 O CYS A 32 -2.196 -5.499 1.484 1.00 0.00 O ATOM 458 CB CYS A 32 -1.042 -2.824 0.418 1.00 0.00 C ATOM 459 SG CYS A 32 -1.899 -1.392 1.150 1.00 0.00 S ATOM 0 H CYS A 32 0.289 -4.894 -0.174 1.00 0.00 H new ATOM 0 HA CYS A 32 0.037 -3.258 2.225 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.222 -2.464 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.734 -3.351 -0.240 1.00 0.00 H new ATOM 464 N THR A 33 -1.962 -4.227 3.324 1.00 0.00 N ATOM 465 CA THR A 33 -3.037 -4.890 4.055 1.00 0.00 C ATOM 466 C THR A 33 -4.410 -4.433 3.564 1.00 0.00 C ATOM 467 O THR A 33 -5.437 -4.950 4.004 1.00 0.00 O ATOM 468 CB THR A 33 -2.907 -4.610 5.553 1.00 0.00 C ATOM 469 OG1 THR A 33 -4.061 -5.050 6.247 1.00 0.00 O ATOM 470 CG2 THR A 33 -2.711 -3.144 5.870 1.00 0.00 C ATOM 0 H THR A 33 -1.502 -3.477 3.840 1.00 0.00 H new ATOM 0 HA THR A 33 -2.949 -5.961 3.875 1.00 0.00 H new ATOM 0 HB THR A 33 -2.021 -5.157 5.875 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.732 -5.360 5.603 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.626 -3.013 6.949 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.801 -2.786 5.388 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.565 -2.575 5.502 1.00 0.00 H new ATOM 478 N GLY A 34 -4.427 -3.461 2.654 1.00 0.00 N ATOM 479 CA GLY A 34 -5.684 -2.960 2.132 1.00 0.00 C ATOM 480 C GLY A 34 -6.536 -2.309 3.205 1.00 0.00 C ATOM 481 O GLY A 34 -7.763 -2.298 3.111 1.00 0.00 O ATOM 0 H GLY A 34 -3.594 -3.014 2.271 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.484 -2.236 1.342 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.240 -3.781 1.679 1.00 0.00 H new ATOM 485 N ARG A 35 -5.882 -1.765 4.227 1.00 0.00 N ATOM 486 CA ARG A 35 -6.586 -1.110 5.324 1.00 0.00 C ATOM 487 C ARG A 35 -6.458 0.407 5.225 1.00 0.00 C ATOM 488 O ARG A 35 -7.350 1.143 5.648 1.00 0.00 O ATOM 489 CB ARG A 35 -6.039 -1.593 6.669 1.00 0.00 C ATOM 490 CG ARG A 35 -6.964 -1.306 7.840 1.00 0.00 C ATOM 491 CD ARG A 35 -6.636 -2.184 9.037 1.00 0.00 C ATOM 492 NE ARG A 35 -7.426 -1.825 10.212 1.00 0.00 N ATOM 493 CZ ARG A 35 -7.187 -0.757 10.969 1.00 0.00 C ATOM 494 NH1 ARG A 35 -6.181 0.059 10.678 1.00 0.00 N ATOM 495 NH2 ARG A 35 -7.955 -0.504 12.020 1.00 0.00 N ATOM 0 H ARG A 35 -4.866 -1.765 4.318 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.642 -1.372 5.253 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.858 -2.667 6.614 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.076 -1.117 6.852 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.880 -0.257 8.123 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.998 -1.472 7.538 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.819 -3.228 8.782 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.575 -2.095 9.272 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.207 -2.429 10.467 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.587 -0.131 9.871 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.002 0.876 11.261 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.729 -1.128 12.248 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.772 0.315 12.600 1.00 0.00 H new ATOM 509 N SER A 36 -5.345 0.869 4.665 1.00 0.00 N ATOM 510 CA SER A 36 -5.103 2.299 4.512 1.00 0.00 C ATOM 511 C SER A 36 -3.936 2.556 3.564 1.00 0.00 C ATOM 512 O SER A 36 -3.150 1.655 3.273 1.00 0.00 O ATOM 513 CB SER A 36 -4.821 2.939 5.872 1.00 0.00 C ATOM 514 OG SER A 36 -3.713 2.323 6.506 1.00 0.00 O ATOM 0 H SER A 36 -4.596 0.274 4.310 1.00 0.00 H new ATOM 0 HA SER A 36 -5.999 2.749 4.086 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.624 4.003 5.743 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.702 2.852 6.508 1.00 0.00 H new ATOM 0 HG SER A 36 -3.552 2.751 7.373 1.00 0.00 H new ATOM 520 N CYS A 37 -3.828 3.793 3.087 1.00 0.00 N ATOM 521 CA CYS A 37 -2.755 4.167 2.173 1.00 0.00 C ATOM 522 C CYS A 37 -1.416 4.244 2.903 1.00 0.00 C ATOM 523 O CYS A 37 -0.357 4.107 2.291 1.00 0.00 O ATOM 524 CB CYS A 37 -3.063 5.510 1.509 1.00 0.00 C ATOM 525 SG CYS A 37 -1.977 5.909 0.102 1.00 0.00 S ATOM 0 H CYS A 37 -4.470 4.552 3.318 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.686 3.397 1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.098 5.505 1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.979 6.300 2.255 1.00 0.00 H new ATOM 530 N GLU A 38 -1.470 4.465 4.213 1.00 0.00 N ATOM 531 CA GLU A 38 -0.259 4.559 5.021 1.00 0.00 C ATOM 532 C GLU A 38 0.516 3.246 4.992 1.00 0.00 C ATOM 533 O GLU A 38 0.352 2.398 5.868 1.00 0.00 O ATOM 534 CB GLU A 38 -0.611 4.926 6.464 1.00 0.00 C ATOM 535 CG GLU A 38 0.419 5.822 7.132 1.00 0.00 C ATOM 536 CD GLU A 38 0.650 5.460 8.586 1.00 0.00 C ATOM 537 OE1 GLU A 38 -0.268 4.885 9.208 1.00 0.00 O ATOM 538 OE2 GLU A 38 1.749 5.752 9.102 1.00 0.00 O ATOM 0 H GLU A 38 -2.337 4.582 4.737 1.00 0.00 H new ATOM 0 HA GLU A 38 0.371 5.342 4.598 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.579 5.427 6.477 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.718 4.011 7.047 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.362 5.753 6.590 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.090 6.859 7.067 1.00 0.00 H new ATOM 545 N CYS A 39 1.360 3.085 3.977 1.00 0.00 N ATOM 546 CA CYS A 39 2.162 1.875 3.831 1.00 0.00 C ATOM 547 C CYS A 39 3.013 1.628 5.078 1.00 0.00 C ATOM 548 O CYS A 39 3.974 2.353 5.333 1.00 0.00 O ATOM 549 CB CYS A 39 3.062 1.983 2.598 1.00 0.00 C ATOM 550 SG CYS A 39 3.088 0.485 1.562 1.00 0.00 S ATOM 0 H CYS A 39 1.506 3.778 3.243 1.00 0.00 H new ATOM 0 HA CYS A 39 1.483 1.032 3.706 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.729 2.825 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.079 2.205 2.922 1.00 0.00 H new ATOM 555 N PRO A 40 2.672 0.598 5.875 1.00 0.00 N ATOM 556 CA PRO A 40 3.415 0.268 7.095 1.00 0.00 C ATOM 557 C PRO A 40 4.906 0.088 6.834 1.00 0.00 C ATOM 558 O PRO A 40 5.362 0.174 5.693 1.00 0.00 O ATOM 559 CB PRO A 40 2.790 -1.054 7.551 1.00 0.00 C ATOM 560 CG PRO A 40 1.423 -1.051 6.962 1.00 0.00 C ATOM 561 CD PRO A 40 1.541 -0.323 5.652 1.00 0.00 C ATOM 0 HA PRO A 40 3.348 1.063 7.837 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.370 -1.908 7.200 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.752 -1.119 8.638 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.060 -2.068 6.813 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.714 -0.553 7.623 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.737 -1.008 4.827 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.626 0.216 5.408 1.00 0.00 H new ATOM 569 N SER A 41 5.663 -0.162 7.898 1.00 0.00 N ATOM 570 CA SER A 41 7.104 -0.355 7.784 1.00 0.00 C ATOM 571 C SER A 41 7.503 -1.754 8.240 1.00 0.00 C ATOM 572 O SER A 41 8.554 -1.942 8.853 1.00 0.00 O ATOM 573 CB SER A 41 7.846 0.696 8.611 1.00 0.00 C ATOM 574 OG SER A 41 8.094 1.865 7.849 1.00 0.00 O ATOM 0 H SER A 41 5.302 -0.236 8.849 1.00 0.00 H new ATOM 0 HA SER A 41 7.380 -0.243 6.735 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.258 0.951 9.492 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.790 0.283 8.966 1.00 0.00 H new ATOM 0 HG SER A 41 8.568 2.521 8.402 1.00 0.00 H new ATOM 580 N TYR A 42 6.657 -2.734 7.938 1.00 0.00 N ATOM 581 CA TYR A 42 6.921 -4.117 8.318 1.00 0.00 C ATOM 582 C TYR A 42 7.133 -4.990 7.083 1.00 0.00 C ATOM 583 O TYR A 42 6.190 -5.592 6.569 1.00 0.00 O ATOM 584 CB TYR A 42 5.764 -4.669 9.153 1.00 0.00 C ATOM 585 CG TYR A 42 5.291 -3.722 10.233 1.00 0.00 C ATOM 586 CD1 TYR A 42 6.036 -3.527 11.388 1.00 0.00 C ATOM 587 CD2 TYR A 42 4.098 -3.023 10.096 1.00 0.00 C ATOM 588 CE1 TYR A 42 5.607 -2.663 12.378 1.00 0.00 C ATOM 589 CE2 TYR A 42 3.662 -2.157 11.081 1.00 0.00 C ATOM 590 CZ TYR A 42 4.419 -1.981 12.219 1.00 0.00 C ATOM 591 OH TYR A 42 3.989 -1.119 13.202 1.00 0.00 O ATOM 0 H TYR A 42 5.783 -2.596 7.431 1.00 0.00 H new ATOM 0 HA TYR A 42 7.832 -4.135 8.916 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.928 -4.900 8.493 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.075 -5.607 9.614 1.00 0.00 H new ATOM 0 HD1 TYR A 42 6.967 -4.060 11.515 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.502 -3.159 9.206 1.00 0.00 H new ATOM 0 HE1 TYR A 42 6.199 -2.523 13.271 1.00 0.00 H new ATOM 0 HE2 TYR A 42 2.732 -1.621 10.959 1.00 0.00 H new ATOM 0 HH TYR A 42 3.136 -0.718 12.935 1.00 0.00 H new ATOM 601 N PRO A 43 8.381 -5.070 6.589 1.00 0.00 N ATOM 602 CA PRO A 43 8.713 -5.875 5.408 1.00 0.00 C ATOM 603 C PRO A 43 8.219 -7.313 5.531 1.00 0.00 C ATOM 604 O PRO A 43 8.542 -8.010 6.492 1.00 0.00 O ATOM 605 CB PRO A 43 10.242 -5.836 5.369 1.00 0.00 C ATOM 606 CG PRO A 43 10.608 -4.579 6.077 1.00 0.00 C ATOM 607 CD PRO A 43 9.564 -4.384 7.142 1.00 0.00 C ATOM 0 HA PRO A 43 8.241 -5.488 4.505 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.673 -6.708 5.862 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.612 -5.835 4.344 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.603 -4.654 6.515 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.625 -3.734 5.388 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.873 -4.819 8.092 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.368 -3.327 7.324 1.00 0.00 H new ATOM 615 N GLY A 44 7.435 -7.749 4.551 1.00 0.00 N ATOM 616 CA GLY A 44 6.910 -9.102 4.568 1.00 0.00 C ATOM 617 C GLY A 44 6.994 -9.774 3.212 1.00 0.00 C ATOM 618 O GLY A 44 6.102 -10.590 2.897 1.00 0.00 O ATOM 619 OXT GLY A 44 7.952 -9.485 2.465 1.00 0.00 O ATOM 0 H GLY A 44 7.154 -7.190 3.745 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.463 -9.694 5.298 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.871 -9.081 4.896 1.00 0.00 H new