USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 221 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 24 LYS NZ :NH3+ 156:sc=-0.00847 (180deg=-0.429) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 157:sc= -0.036 (180deg=-0.305) USER MOD Set 2.1: A 14 CYS SG : rot 100:sc= -0.112 USER MOD Set 2.2: A 23 CYS SG : rot 123:sc= -2.12! USER MOD Set 2.3: A 30 CYS SG : rot -164:sc= -0.188 USER MOD Set 2.4: A 34 HIS : no HD1:sc= -6.64! C(o=-9.1!,f=-15!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.94 K(o=-1.9,f=-4.3!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 113 N TRP A 8 10.549 -2.494 -0.273 1.00 0.00 N ATOM 114 CA TRP A 8 9.936 -3.254 0.813 1.00 0.00 C ATOM 115 C TRP A 8 8.414 -3.133 0.771 1.00 0.00 C ATOM 116 O TRP A 8 7.700 -4.136 0.785 1.00 0.00 O ATOM 117 CB TRP A 8 10.482 -2.794 2.178 1.00 0.00 C ATOM 118 CG TRP A 8 9.728 -1.656 2.809 1.00 0.00 C ATOM 119 CD1 TRP A 8 9.989 -0.321 2.688 1.00 0.00 C ATOM 120 CD2 TRP A 8 8.590 -1.761 3.670 1.00 0.00 C ATOM 121 NE1 TRP A 8 9.078 0.407 3.414 1.00 0.00 N ATOM 122 CE2 TRP A 8 8.210 -0.455 4.027 1.00 0.00 C ATOM 123 CE3 TRP A 8 7.855 -2.836 4.171 1.00 0.00 C ATOM 124 CZ2 TRP A 8 7.127 -0.196 4.862 1.00 0.00 C ATOM 125 CZ3 TRP A 8 6.782 -2.581 5.000 1.00 0.00 C ATOM 126 CH2 TRP A 8 6.425 -1.269 5.338 1.00 0.00 C ATOM 0 HA TRP A 8 10.196 -4.304 0.679 1.00 0.00 H new ATOM 0 HB2 TRP A 8 10.471 -3.642 2.862 1.00 0.00 H new ATOM 0 HB3 TRP A 8 11.524 -2.497 2.055 1.00 0.00 H new ATOM 0 HD1 TRP A 8 10.795 0.101 2.106 1.00 0.00 H new ATOM 0 HE1 TRP A 8 9.053 1.424 3.485 1.00 0.00 H new ATOM 0 HE3 TRP A 8 8.122 -3.851 3.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.851 0.815 5.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.208 -3.406 5.395 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.578 -1.102 5.987 1.00 0.00 H new ATOM 137 N ALA A 9 7.925 -1.901 0.715 1.00 0.00 N ATOM 138 CA ALA A 9 6.492 -1.654 0.672 1.00 0.00 C ATOM 139 C ALA A 9 5.872 -2.247 -0.588 1.00 0.00 C ATOM 140 O ALA A 9 4.763 -2.780 -0.558 1.00 0.00 O ATOM 141 CB ALA A 9 6.215 -0.159 0.752 1.00 0.00 C ATOM 0 H ALA A 9 8.500 -1.059 0.698 1.00 0.00 H new ATOM 0 HA ALA A 9 6.034 -2.143 1.532 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.139 0.014 0.719 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.618 0.236 1.685 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.690 0.345 -0.090 1.00 0.00 H new ATOM 147 N LYS A 10 6.597 -2.155 -1.693 1.00 0.00 N ATOM 148 CA LYS A 10 6.117 -2.682 -2.963 1.00 0.00 C ATOM 149 C LYS A 10 6.027 -4.205 -2.934 1.00 0.00 C ATOM 150 O LYS A 10 5.390 -4.810 -3.796 1.00 0.00 O ATOM 151 CB LYS A 10 7.024 -2.236 -4.111 1.00 0.00 C ATOM 152 CG LYS A 10 6.299 -2.107 -5.442 1.00 0.00 C ATOM 153 CD LYS A 10 7.135 -2.650 -6.590 1.00 0.00 C ATOM 154 CE LYS A 10 8.065 -1.588 -7.154 1.00 0.00 C ATOM 155 NZ LYS A 10 9.147 -2.183 -7.987 1.00 0.00 N ATOM 0 H LYS A 10 7.519 -1.721 -1.737 1.00 0.00 H new ATOM 0 HA LYS A 10 5.116 -2.283 -3.126 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.473 -1.276 -3.857 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.839 -2.951 -4.218 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.352 -2.645 -5.395 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.062 -1.059 -5.628 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.721 -3.501 -6.244 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.478 -3.015 -7.379 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.490 -0.884 -7.755 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.508 -1.021 -6.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.759 -1.426 -8.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.712 -2.836 -7.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.726 -2.703 -8.783 1.00 0.00 H new ATOM 169 N ASP A 11 6.660 -4.824 -1.942 1.00 0.00 N ATOM 170 CA ASP A 11 6.634 -6.275 -1.820 1.00 0.00 C ATOM 171 C ASP A 11 5.614 -6.722 -0.772 1.00 0.00 C ATOM 172 O ASP A 11 5.403 -7.918 -0.572 1.00 0.00 O ATOM 173 CB ASP A 11 8.023 -6.805 -1.457 1.00 0.00 C ATOM 174 CG ASP A 11 8.806 -7.256 -2.675 1.00 0.00 C ATOM 175 OD1 ASP A 11 8.256 -8.038 -3.478 1.00 0.00 O ATOM 176 OD2 ASP A 11 9.969 -6.824 -2.826 1.00 0.00 O ATOM 0 H ASP A 11 7.194 -4.346 -1.216 1.00 0.00 H new ATOM 0 HA ASP A 11 6.337 -6.686 -2.785 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.582 -6.027 -0.937 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.921 -7.640 -0.764 1.00 0.00 H new ATOM 181 N ILE A 12 4.987 -5.756 -0.108 1.00 0.00 N ATOM 182 CA ILE A 12 3.995 -6.052 0.915 1.00 0.00 C ATOM 183 C ILE A 12 2.665 -5.361 0.601 1.00 0.00 C ATOM 184 O ILE A 12 2.624 -4.151 0.380 1.00 0.00 O ATOM 185 CB ILE A 12 4.497 -5.614 2.305 1.00 0.00 C ATOM 186 CG1 ILE A 12 5.736 -6.419 2.694 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.408 -5.774 3.356 1.00 0.00 C ATOM 188 CD1 ILE A 12 6.589 -5.742 3.743 1.00 0.00 C ATOM 0 H ILE A 12 5.150 -4.761 -0.262 1.00 0.00 H new ATOM 0 HA ILE A 12 3.836 -7.130 0.922 1.00 0.00 H new ATOM 0 HB ILE A 12 4.762 -4.558 2.255 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.424 -7.395 3.065 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.340 -6.595 1.804 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.790 -5.458 4.327 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.549 -5.160 3.086 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.104 -6.819 3.409 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.451 -6.369 3.971 1.00 0.00 H new ATOM 0 HD12 ILE A 12 6.931 -4.778 3.367 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.001 -5.591 4.648 1.00 0.00 H new ATOM 200 N PRO A 13 1.556 -6.125 0.569 1.00 0.00 N ATOM 201 CA PRO A 13 0.228 -5.579 0.272 1.00 0.00 C ATOM 202 C PRO A 13 -0.376 -4.815 1.446 1.00 0.00 C ATOM 203 O PRO A 13 -0.385 -5.298 2.578 1.00 0.00 O ATOM 204 CB PRO A 13 -0.599 -6.826 -0.031 1.00 0.00 C ATOM 205 CG PRO A 13 0.038 -7.902 0.778 1.00 0.00 C ATOM 206 CD PRO A 13 1.510 -7.582 0.812 1.00 0.00 C ATOM 0 HA PRO A 13 0.262 -4.855 -0.542 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.644 -6.686 0.247 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.581 -7.065 -1.094 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.378 -7.931 1.785 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.138 -8.881 0.332 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.955 -7.842 1.773 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.058 -8.133 0.048 1.00 0.00 H new ATOM 214 N CYS A 14 -0.888 -3.626 1.157 1.00 0.00 N ATOM 215 CA CYS A 14 -1.512 -2.785 2.171 1.00 0.00 C ATOM 216 C CYS A 14 -2.842 -3.378 2.616 1.00 0.00 C ATOM 217 O CYS A 14 -3.630 -3.840 1.790 1.00 0.00 O ATOM 218 CB CYS A 14 -1.728 -1.369 1.641 1.00 0.00 C ATOM 219 SG CYS A 14 -2.365 -0.212 2.876 1.00 0.00 S ATOM 0 H CYS A 14 -0.883 -3.219 0.222 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.841 -2.740 3.029 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.783 -0.988 1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.423 -1.408 0.802 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.388 0.509 3.340 1.00 0.00 H new ATOM 224 N ARG A 15 -3.091 -3.367 3.921 1.00 0.00 N ATOM 225 CA ARG A 15 -4.332 -3.913 4.461 1.00 0.00 C ATOM 226 C ARG A 15 -5.545 -3.294 3.768 1.00 0.00 C ATOM 227 O ARG A 15 -6.623 -3.882 3.743 1.00 0.00 O ATOM 228 CB ARG A 15 -4.409 -3.666 5.968 1.00 0.00 C ATOM 229 CG ARG A 15 -3.243 -4.259 6.742 1.00 0.00 C ATOM 230 CD ARG A 15 -3.098 -3.617 8.111 1.00 0.00 C ATOM 231 NE ARG A 15 -3.769 -4.390 9.153 1.00 0.00 N ATOM 232 CZ ARG A 15 -3.257 -5.485 9.709 1.00 0.00 C ATOM 233 NH1 ARG A 15 -2.071 -5.940 9.326 1.00 0.00 N ATOM 234 NH2 ARG A 15 -3.934 -6.128 10.650 1.00 0.00 N ATOM 0 H ARG A 15 -2.454 -2.988 4.622 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.339 -4.987 4.276 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.447 -2.592 6.150 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.339 -4.087 6.350 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.390 -5.333 6.857 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.322 -4.122 6.176 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.040 -3.521 8.356 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.512 -2.609 8.084 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.684 -4.072 9.473 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.546 -5.450 8.602 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.684 -6.780 9.756 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.847 -5.783 10.947 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.542 -6.968 11.077 1.00 0.00 H new ATOM 248 N ASN A 16 -5.357 -2.113 3.188 1.00 0.00 N ATOM 249 CA ASN A 16 -6.428 -1.430 2.476 1.00 0.00 C ATOM 250 C ASN A 16 -6.895 -2.271 1.299 1.00 0.00 C ATOM 251 O ASN A 16 -8.070 -2.597 1.183 1.00 0.00 O ATOM 252 CB ASN A 16 -5.954 -0.063 1.977 1.00 0.00 C ATOM 253 CG ASN A 16 -6.424 1.071 2.861 1.00 0.00 C ATOM 254 OD1 ASN A 16 -7.384 1.771 2.540 1.00 0.00 O ATOM 255 ND2 ASN A 16 -5.746 1.261 3.983 1.00 0.00 N ATOM 0 H ASN A 16 -4.470 -1.609 3.198 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.260 -1.284 3.165 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.865 -0.055 1.929 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.319 0.096 0.962 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.014 2.011 4.620 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.956 0.657 4.210 1.00 0.00 H new ATOM 262 N ILE A 17 -5.956 -2.622 0.432 1.00 0.00 N ATOM 263 CA ILE A 17 -6.260 -3.437 -0.741 1.00 0.00 C ATOM 264 C ILE A 17 -6.639 -4.856 -0.332 1.00 0.00 C ATOM 265 O ILE A 17 -7.386 -5.539 -1.032 1.00 0.00 O ATOM 266 CB ILE A 17 -5.064 -3.520 -1.717 1.00 0.00 C ATOM 267 CG1 ILE A 17 -4.306 -2.192 -1.780 1.00 0.00 C ATOM 268 CG2 ILE A 17 -5.544 -3.922 -3.102 1.00 0.00 C ATOM 269 CD1 ILE A 17 -5.186 -1.009 -2.106 1.00 0.00 C ATOM 0 H ILE A 17 -4.975 -2.356 0.517 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.096 -2.951 -1.243 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.377 -4.280 -1.346 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.816 -2.017 -0.822 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.520 -2.267 -2.531 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.693 -3.977 -3.780 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.030 -4.896 -3.050 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.254 -3.181 -3.470 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.581 -0.102 -2.134 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.656 -1.162 -3.078 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.957 -0.908 -1.342 1.00 0.00 H new ATOM 281 N THR A 18 -6.097 -5.299 0.795 1.00 0.00 N ATOM 282 CA THR A 18 -6.354 -6.646 1.297 1.00 0.00 C ATOM 283 C THR A 18 -7.717 -6.755 1.990 1.00 0.00 C ATOM 284 O THR A 18 -8.432 -7.740 1.813 1.00 0.00 O ATOM 285 CB THR A 18 -5.234 -7.059 2.259 1.00 0.00 C ATOM 286 OG1 THR A 18 -4.084 -7.468 1.541 1.00 0.00 O ATOM 287 CG2 THR A 18 -5.613 -8.191 3.194 1.00 0.00 C ATOM 0 H THR A 18 -5.474 -4.744 1.382 1.00 0.00 H new ATOM 0 HA THR A 18 -6.374 -7.322 0.442 1.00 0.00 H new ATOM 0 HB THR A 18 -5.039 -6.171 2.860 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.379 -7.726 2.171 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.769 -8.425 3.843 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.466 -7.890 3.803 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.877 -9.072 2.610 1.00 0.00 H new ATOM 295 N ILE A 19 -8.055 -5.755 2.796 1.00 0.00 N ATOM 296 CA ILE A 19 -9.314 -5.758 3.536 1.00 0.00 C ATOM 297 C ILE A 19 -10.400 -4.963 2.814 1.00 0.00 C ATOM 298 O ILE A 19 -11.498 -5.464 2.575 1.00 0.00 O ATOM 299 CB ILE A 19 -9.107 -5.180 4.960 1.00 0.00 C ATOM 300 CG1 ILE A 19 -8.455 -6.226 5.862 1.00 0.00 C ATOM 301 CG2 ILE A 19 -10.417 -4.700 5.577 1.00 0.00 C ATOM 302 CD1 ILE A 19 -6.960 -6.052 6.016 1.00 0.00 C ATOM 0 H ILE A 19 -7.475 -4.931 2.955 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.643 -6.795 3.607 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.449 -4.315 4.871 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.920 -6.183 6.847 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.656 -7.218 5.457 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.226 -4.303 6.574 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.849 -3.918 4.952 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -11.114 -5.535 5.647 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.568 -6.831 6.670 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.483 -6.125 5.039 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.750 -5.074 6.450 1.00 0.00 H new ATOM 314 N TYR A 20 -10.092 -3.715 2.498 1.00 0.00 N ATOM 315 CA TYR A 20 -11.044 -2.832 1.837 1.00 0.00 C ATOM 316 C TYR A 20 -11.028 -3.004 0.320 1.00 0.00 C ATOM 317 O TYR A 20 -11.900 -2.485 -0.375 1.00 0.00 O ATOM 318 CB TYR A 20 -10.723 -1.376 2.184 1.00 0.00 C ATOM 319 CG TYR A 20 -10.374 -1.152 3.641 1.00 0.00 C ATOM 320 CD1 TYR A 20 -9.358 -0.275 4.008 1.00 0.00 C ATOM 321 CD2 TYR A 20 -11.060 -1.815 4.649 1.00 0.00 C ATOM 322 CE1 TYR A 20 -9.039 -0.068 5.337 1.00 0.00 C ATOM 323 CE2 TYR A 20 -10.748 -1.613 5.980 1.00 0.00 C ATOM 324 CZ TYR A 20 -9.738 -0.738 6.319 1.00 0.00 C ATOM 325 OH TYR A 20 -9.424 -0.533 7.643 1.00 0.00 O ATOM 0 H TYR A 20 -9.186 -3.288 2.689 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.039 -3.097 2.194 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.890 -1.041 1.566 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.581 -0.754 1.927 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.810 0.253 3.242 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.852 -2.501 4.388 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.246 0.615 5.605 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -11.293 -2.138 6.751 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.010 -1.080 8.207 1.00 0.00 H new ATOM 335 N GLY A 21 -10.025 -3.708 -0.195 1.00 0.00 N ATOM 336 CA GLY A 21 -9.924 -3.890 -1.630 1.00 0.00 C ATOM 337 C GLY A 21 -9.559 -2.597 -2.337 1.00 0.00 C ATOM 338 O GLY A 21 -9.550 -2.534 -3.567 1.00 0.00 O ATOM 0 H GLY A 21 -9.287 -4.152 0.351 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.172 -4.649 -1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.873 -4.261 -2.017 1.00 0.00 H new ATOM 342 N TYR A 22 -9.265 -1.560 -1.552 1.00 0.00 N ATOM 343 CA TYR A 22 -8.905 -0.256 -2.092 1.00 0.00 C ATOM 344 C TYR A 22 -8.166 0.566 -1.042 1.00 0.00 C ATOM 345 O TYR A 22 -8.463 0.473 0.148 1.00 0.00 O ATOM 346 CB TYR A 22 -10.167 0.497 -2.529 1.00 0.00 C ATOM 347 CG TYR A 22 -10.913 1.131 -1.372 1.00 0.00 C ATOM 348 CD1 TYR A 22 -10.517 2.360 -0.856 1.00 0.00 C ATOM 349 CD2 TYR A 22 -11.998 0.492 -0.783 1.00 0.00 C ATOM 350 CE1 TYR A 22 -11.179 2.935 0.211 1.00 0.00 C ATOM 351 CE2 TYR A 22 -12.668 1.062 0.283 1.00 0.00 C ATOM 352 CZ TYR A 22 -12.254 2.282 0.777 1.00 0.00 C ATOM 353 OH TYR A 22 -12.917 2.850 1.840 1.00 0.00 O ATOM 0 H TYR A 22 -9.270 -1.603 -0.533 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.254 -0.406 -2.953 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.891 1.272 -3.244 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.833 -0.193 -3.048 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.676 2.874 -1.298 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -12.322 -0.465 -1.164 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.857 3.890 0.600 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -13.512 0.555 0.727 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.650 2.263 2.120 1.00 0.00 H new ATOM 363 N CYS A 23 -7.227 1.390 -1.484 1.00 0.00 N ATOM 364 CA CYS A 23 -6.486 2.241 -0.566 1.00 0.00 C ATOM 365 C CYS A 23 -6.672 3.708 -0.928 1.00 0.00 C ATOM 366 O CYS A 23 -5.816 4.309 -1.577 1.00 0.00 O ATOM 367 CB CYS A 23 -5.000 1.895 -0.558 1.00 0.00 C ATOM 368 SG CYS A 23 -4.087 2.690 0.784 1.00 0.00 S ATOM 0 H CYS A 23 -6.962 1.487 -2.464 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.882 2.065 0.434 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.886 0.814 -0.475 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.561 2.189 -1.511 1.00 0.00 H new ATOM 0 HG CYS A 23 -3.501 1.783 1.507 1.00 0.00 H new ATOM 373 N LYS A 24 -7.792 4.282 -0.503 1.00 0.00 N ATOM 374 CA LYS A 24 -8.082 5.683 -0.784 1.00 0.00 C ATOM 375 C LYS A 24 -6.959 6.579 -0.270 1.00 0.00 C ATOM 376 O LYS A 24 -6.784 7.703 -0.739 1.00 0.00 O ATOM 377 CB LYS A 24 -9.411 6.091 -0.145 1.00 0.00 C ATOM 378 CG LYS A 24 -9.414 5.986 1.373 1.00 0.00 C ATOM 379 CD LYS A 24 -9.339 7.356 2.027 1.00 0.00 C ATOM 380 CE LYS A 24 -10.139 7.401 3.319 1.00 0.00 C ATOM 381 NZ LYS A 24 -9.878 6.211 4.176 1.00 0.00 N ATOM 0 H LYS A 24 -8.512 3.801 0.036 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.158 5.805 -1.865 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.642 7.117 -0.430 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.206 5.462 -0.546 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.319 5.474 1.701 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.569 5.380 1.698 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.298 7.605 2.233 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.717 8.111 1.337 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.888 8.307 3.870 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.202 7.454 3.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.089 6.444 5.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.483 5.423 3.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.879 5.934 4.091 1.00 0.00 H new ATOM 395 N LYS A 25 -6.199 6.070 0.695 1.00 0.00 N ATOM 396 CA LYS A 25 -5.090 6.819 1.273 1.00 0.00 C ATOM 397 C LYS A 25 -3.798 6.576 0.492 1.00 0.00 C ATOM 398 O LYS A 25 -2.742 7.097 0.853 1.00 0.00 O ATOM 399 CB LYS A 25 -4.889 6.434 2.742 1.00 0.00 C ATOM 400 CG LYS A 25 -6.181 6.082 3.473 1.00 0.00 C ATOM 401 CD LYS A 25 -6.133 4.677 4.055 1.00 0.00 C ATOM 402 CE LYS A 25 -5.916 4.703 5.560 1.00 0.00 C ATOM 403 NZ LYS A 25 -7.075 5.299 6.279 1.00 0.00 N ATOM 0 H LYS A 25 -6.332 5.140 1.093 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.337 7.879 1.214 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.210 5.583 2.794 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.404 7.261 3.261 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.354 6.802 4.273 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.022 6.162 2.785 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.064 4.157 3.830 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.330 4.113 3.580 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.749 3.688 5.920 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.016 5.274 5.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.084 4.962 7.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.994 6.336 6.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.958 5.016 5.809 1.00 0.00 H new ATOM 417 N GLU A 26 -3.882 5.786 -0.579 1.00 0.00 N ATOM 418 CA GLU A 26 -2.714 5.488 -1.401 1.00 0.00 C ATOM 419 C GLU A 26 -2.057 6.781 -1.883 1.00 0.00 C ATOM 420 O GLU A 26 -0.833 6.864 -1.992 1.00 0.00 O ATOM 421 CB GLU A 26 -3.116 4.600 -2.589 1.00 0.00 C ATOM 422 CG GLU A 26 -2.194 4.711 -3.797 1.00 0.00 C ATOM 423 CD GLU A 26 -2.530 5.894 -4.683 1.00 0.00 C ATOM 424 OE1 GLU A 26 -3.614 5.883 -5.302 1.00 0.00 O ATOM 425 OE2 GLU A 26 -1.709 6.833 -4.757 1.00 0.00 O ATOM 0 H GLU A 26 -4.745 5.343 -0.895 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.987 4.945 -0.797 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.140 3.561 -2.259 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.129 4.860 -2.895 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.163 4.800 -3.455 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.258 3.794 -4.383 1.00 0.00 H new ATOM 432 N LYS A 27 -2.880 7.790 -2.157 1.00 0.00 N ATOM 433 CA LYS A 27 -2.378 9.083 -2.611 1.00 0.00 C ATOM 434 C LYS A 27 -1.660 9.814 -1.475 1.00 0.00 C ATOM 435 O LYS A 27 -0.983 10.817 -1.699 1.00 0.00 O ATOM 436 CB LYS A 27 -3.525 9.943 -3.142 1.00 0.00 C ATOM 437 CG LYS A 27 -3.872 9.664 -4.597 1.00 0.00 C ATOM 438 CD LYS A 27 -3.901 10.940 -5.424 1.00 0.00 C ATOM 439 CE LYS A 27 -2.677 11.056 -6.319 1.00 0.00 C ATOM 440 NZ LYS A 27 -1.656 11.978 -5.748 1.00 0.00 N ATOM 0 H LYS A 27 -3.895 7.737 -2.073 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.665 8.907 -3.417 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.409 9.774 -2.527 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.259 10.995 -3.036 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.142 8.974 -5.019 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.844 9.173 -4.652 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.803 10.957 -6.036 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.950 11.803 -4.760 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.236 10.069 -6.461 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.980 11.414 -7.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.838 12.029 -6.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.068 12.926 -5.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.348 11.623 -4.820 1.00 0.00 H new ATOM 454 N GLU A 28 -1.807 9.293 -0.259 1.00 0.00 N ATOM 455 CA GLU A 28 -1.172 9.874 0.913 1.00 0.00 C ATOM 456 C GLU A 28 0.118 9.132 1.216 1.00 0.00 C ATOM 457 O GLU A 28 0.473 8.184 0.515 1.00 0.00 O ATOM 458 CB GLU A 28 -2.114 9.816 2.118 1.00 0.00 C ATOM 459 CG GLU A 28 -2.871 11.110 2.362 1.00 0.00 C ATOM 460 CD GLU A 28 -4.329 11.018 1.954 1.00 0.00 C ATOM 461 OE1 GLU A 28 -5.178 11.609 2.654 1.00 0.00 O ATOM 462 OE2 GLU A 28 -4.620 10.356 0.937 1.00 0.00 O ATOM 0 H GLU A 28 -2.366 8.463 -0.063 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.943 10.920 0.709 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.831 9.008 1.970 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.536 9.570 3.009 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.809 11.369 3.419 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.392 11.917 1.807 1.00 0.00 H new ATOM 469 N GLY A 29 0.823 9.562 2.251 1.00 0.00 N ATOM 470 CA GLY A 29 2.071 8.917 2.615 1.00 0.00 C ATOM 471 C GLY A 29 1.910 7.462 3.044 1.00 0.00 C ATOM 472 O GLY A 29 2.763 6.935 3.757 1.00 0.00 O ATOM 0 H GLY A 29 0.555 10.346 2.846 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.754 8.962 1.766 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.535 9.476 3.427 1.00 0.00 H new ATOM 476 N CYS A 30 0.831 6.802 2.613 1.00 0.00 N ATOM 477 CA CYS A 30 0.607 5.406 2.970 1.00 0.00 C ATOM 478 C CYS A 30 1.668 4.510 2.337 1.00 0.00 C ATOM 479 O CYS A 30 1.941 4.612 1.142 1.00 0.00 O ATOM 480 CB CYS A 30 -0.778 4.951 2.514 1.00 0.00 C ATOM 481 SG CYS A 30 -1.404 3.503 3.396 1.00 0.00 S ATOM 0 H CYS A 30 0.107 7.211 2.022 1.00 0.00 H new ATOM 0 HA CYS A 30 0.673 5.324 4.055 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.480 5.774 2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.743 4.727 1.448 1.00 0.00 H new ATOM 0 HG CYS A 30 -2.396 2.986 2.733 1.00 0.00 H new ATOM 486 N PRO A 31 2.283 3.615 3.128 1.00 0.00 N ATOM 487 CA PRO A 31 3.311 2.706 2.629 1.00 0.00 C ATOM 488 C PRO A 31 2.716 1.486 1.938 1.00 0.00 C ATOM 489 O PRO A 31 1.634 1.032 2.302 1.00 0.00 O ATOM 490 CB PRO A 31 4.047 2.291 3.900 1.00 0.00 C ATOM 491 CG PRO A 31 3.005 2.335 4.967 1.00 0.00 C ATOM 492 CD PRO A 31 2.027 3.414 4.570 1.00 0.00 C ATOM 0 HA PRO A 31 3.948 3.175 1.879 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.474 1.293 3.803 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.871 2.970 4.121 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.503 1.372 5.058 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.452 2.555 5.936 1.00 0.00 H new ATOM 0 HD2 PRO A 31 0.997 3.107 4.754 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.192 4.331 5.136 1.00 0.00 H new ATOM 500 N PHE A 32 3.448 0.973 0.943 1.00 0.00 N ATOM 501 CA PHE A 32 3.057 -0.207 0.156 1.00 0.00 C ATOM 502 C PHE A 32 2.670 0.185 -1.260 1.00 0.00 C ATOM 503 O PHE A 32 2.259 1.317 -1.513 1.00 0.00 O ATOM 504 CB PHE A 32 1.912 -0.997 0.807 1.00 0.00 C ATOM 505 CG PHE A 32 2.283 -1.579 2.140 1.00 0.00 C ATOM 506 CD1 PHE A 32 1.431 -1.474 3.227 1.00 0.00 C ATOM 507 CD2 PHE A 32 3.495 -2.222 2.302 1.00 0.00 C ATOM 508 CE1 PHE A 32 1.786 -2.002 4.454 1.00 0.00 C ATOM 509 CE2 PHE A 32 3.857 -2.753 3.524 1.00 0.00 C ATOM 510 CZ PHE A 32 3.002 -2.642 4.603 1.00 0.00 C ATOM 0 H PHE A 32 4.342 1.370 0.656 1.00 0.00 H new ATOM 0 HA PHE A 32 3.932 -0.857 0.124 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.050 -0.341 0.931 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.607 -1.802 0.138 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.480 -0.975 3.115 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.168 -2.310 1.462 1.00 0.00 H new ATOM 0 HE1 PHE A 32 1.114 -1.915 5.295 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.807 -3.254 3.636 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.283 -3.054 5.561 1.00 0.00 H new ATOM 520 N LYS A 33 2.803 -0.760 -2.181 1.00 0.00 N ATOM 521 CA LYS A 33 2.458 -0.512 -3.574 1.00 0.00 C ATOM 522 C LYS A 33 0.980 -0.791 -3.809 1.00 0.00 C ATOM 523 O LYS A 33 0.572 -1.940 -3.977 1.00 0.00 O ATOM 524 CB LYS A 33 3.315 -1.371 -4.506 1.00 0.00 C ATOM 525 CG LYS A 33 2.950 -1.231 -5.974 1.00 0.00 C ATOM 526 CD LYS A 33 1.852 -2.205 -6.370 1.00 0.00 C ATOM 527 CE LYS A 33 2.164 -2.893 -7.689 1.00 0.00 C ATOM 528 NZ LYS A 33 1.562 -4.253 -7.763 1.00 0.00 N ATOM 0 H LYS A 33 3.146 -1.701 -1.990 1.00 0.00 H new ATOM 0 HA LYS A 33 2.657 0.537 -3.795 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.363 -1.100 -4.374 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.217 -2.417 -4.214 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.622 -0.211 -6.173 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.833 -1.407 -6.588 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.730 -2.954 -5.588 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.904 -1.673 -6.452 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.790 -2.285 -8.513 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.244 -2.967 -7.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.798 -4.688 -8.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.938 -4.842 -6.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.529 -4.181 -7.671 1.00 0.00 H new ATOM 542 N HIS A 34 0.181 0.269 -3.812 1.00 0.00 N ATOM 543 CA HIS A 34 -1.254 0.139 -4.019 1.00 0.00 C ATOM 544 C HIS A 34 -1.607 0.355 -5.487 1.00 0.00 C ATOM 545 O HIS A 34 -2.067 1.429 -5.873 1.00 0.00 O ATOM 546 CB HIS A 34 -2.014 1.144 -3.145 1.00 0.00 C ATOM 547 CG HIS A 34 -1.432 1.326 -1.774 1.00 0.00 C ATOM 548 ND1 HIS A 34 -0.216 1.926 -1.526 1.00 0.00 N ATOM 549 CD2 HIS A 34 -1.931 0.980 -0.560 1.00 0.00 C ATOM 550 CE1 HIS A 34 -0.015 1.922 -0.201 1.00 0.00 C ATOM 551 NE2 HIS A 34 -1.026 1.361 0.430 1.00 0.00 N ATOM 0 H HIS A 34 0.503 1.227 -3.673 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.549 -0.871 -3.734 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.032 2.109 -3.651 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.049 0.815 -3.048 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.877 0.488 -0.388 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.861 2.326 0.285 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -1.126 1.232 1.437 1.00 0.00 H new