USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 214 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 293 SER OG : rot -32:sc= 0.0309 USER MOD Single : A 294 LYS NZ :NH3+ -136:sc= -1.68 (180deg=-4.39!) USER MOD Single : A 296 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 298 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 299 HIS : no HD1:sc= -4.25 X(o=-4.3,f=-3.9!) USER MOD Single : A 305 SER OG : rot 180:sc= 0 USER MOD Single : A 307 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : A 310 TYR OH : rot 180:sc= 0 USER MOD Single : A 311 LYS NZ :NH3+ -154:sc= -0.0472 (180deg=-0.321) USER MOD Single : A 316 SER OG : rot 172:sc= -0.899 USER MOD Single : A 317 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 319 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 293 -30.176 9.634 -6.009 1.00 0.00 N ATOM 9 CA SER A 293 -28.835 9.118 -5.738 1.00 0.00 C ATOM 10 C SER A 293 -28.568 9.028 -4.236 1.00 0.00 C ATOM 11 O SER A 293 -29.198 9.715 -3.432 1.00 0.00 O ATOM 12 CB SER A 293 -27.784 10.016 -6.392 1.00 0.00 C ATOM 13 OG SER A 293 -27.806 11.295 -5.772 1.00 0.00 O ATOM 0 HA SER A 293 -28.772 8.115 -6.159 1.00 0.00 H new ATOM 0 HB2 SER A 293 -26.795 9.569 -6.294 1.00 0.00 H new ATOM 0 HB3 SER A 293 -27.985 10.113 -7.459 1.00 0.00 H new ATOM 0 HG SER A 293 -28.718 11.500 -5.477 1.00 0.00 H new ATOM 19 N LYS A 294 -27.618 8.173 -3.882 1.00 0.00 N ATOM 20 CA LYS A 294 -27.229 7.963 -2.493 1.00 0.00 C ATOM 21 C LYS A 294 -26.139 8.950 -2.090 1.00 0.00 C ATOM 22 O LYS A 294 -25.672 9.740 -2.911 1.00 0.00 O ATOM 23 CB LYS A 294 -26.800 6.522 -2.220 1.00 0.00 C ATOM 24 CG LYS A 294 -28.009 5.605 -2.436 1.00 0.00 C ATOM 25 CD LYS A 294 -27.643 4.151 -2.116 1.00 0.00 C ATOM 26 CE LYS A 294 -27.522 3.963 -0.596 1.00 0.00 C ATOM 27 NZ LYS A 294 -26.175 4.398 -0.133 1.00 0.00 N ATOM 0 H LYS A 294 -27.095 7.605 -4.549 1.00 0.00 H new ATOM 0 HA LYS A 294 -28.109 8.146 -1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 294 -25.985 6.237 -2.885 1.00 0.00 H new ATOM 0 HB3 LYS A 294 -26.428 6.424 -1.200 1.00 0.00 H new ATOM 0 HG2 LYS A 294 -28.835 5.927 -1.801 1.00 0.00 H new ATOM 0 HG3 LYS A 294 -28.351 5.682 -3.468 1.00 0.00 H new ATOM 0 HD2 LYS A 294 -28.404 3.480 -2.515 1.00 0.00 H new ATOM 0 HD3 LYS A 294 -26.702 3.889 -2.599 1.00 0.00 H new ATOM 0 HE2 LYS A 294 -28.294 4.540 -0.088 1.00 0.00 H new ATOM 0 HE3 LYS A 294 -27.684 2.917 -0.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 294 -25.798 3.701 0.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 294 -25.535 4.472 -0.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 294 -26.251 5.325 0.333 1.00 0.00 H new ATOM 41 N ASP A 295 -25.801 8.961 -0.807 1.00 0.00 N ATOM 42 CA ASP A 295 -24.839 9.926 -0.284 1.00 0.00 C ATOM 43 C ASP A 295 -23.393 9.562 -0.632 1.00 0.00 C ATOM 44 O ASP A 295 -22.464 10.240 -0.194 1.00 0.00 O ATOM 45 CB ASP A 295 -24.991 10.035 1.233 1.00 0.00 C ATOM 46 CG ASP A 295 -24.598 8.719 1.886 1.00 0.00 C ATOM 47 OD1 ASP A 295 -24.901 8.544 3.054 1.00 0.00 O ATOM 48 OD2 ASP A 295 -24.007 7.904 1.204 1.00 0.00 O ATOM 0 H ASP A 295 -26.176 8.316 -0.111 1.00 0.00 H new ATOM 0 HA ASP A 295 -25.054 10.885 -0.755 1.00 0.00 H new ATOM 0 HB2 ASP A 295 -24.364 10.842 1.613 1.00 0.00 H new ATOM 0 HB3 ASP A 295 -26.021 10.284 1.487 1.00 0.00 H new ATOM 53 N ASN A 296 -23.208 8.551 -1.487 1.00 0.00 N ATOM 54 CA ASN A 296 -21.860 8.204 -1.952 1.00 0.00 C ATOM 55 C ASN A 296 -20.873 7.769 -0.865 1.00 0.00 C ATOM 56 O ASN A 296 -19.768 8.308 -0.805 1.00 0.00 O ATOM 57 CB ASN A 296 -21.256 9.389 -2.714 1.00 0.00 C ATOM 58 CG ASN A 296 -22.100 9.707 -3.943 1.00 0.00 C ATOM 59 OD1 ASN A 296 -22.890 8.875 -4.389 1.00 0.00 O ATOM 60 ND2 ASN A 296 -21.979 10.872 -4.520 1.00 0.00 N ATOM 0 H ASN A 296 -23.956 7.969 -1.865 1.00 0.00 H new ATOM 0 HA ASN A 296 -22.004 7.331 -2.589 1.00 0.00 H new ATOM 0 HB2 ASN A 296 -21.204 10.262 -2.063 1.00 0.00 H new ATOM 0 HB3 ASN A 296 -20.235 9.155 -3.015 1.00 0.00 H new ATOM 0 HD21 ASN A 296 -22.540 11.095 -5.342 1.00 0.00 H new ATOM 0 HD22 ASN A 296 -21.324 11.560 -4.148 1.00 0.00 H new ATOM 67 N ILE A 297 -21.224 6.807 -0.011 1.00 0.00 N ATOM 68 CA ILE A 297 -20.261 6.402 1.012 1.00 0.00 C ATOM 69 C ILE A 297 -19.139 5.650 0.296 1.00 0.00 C ATOM 70 O ILE A 297 -19.390 4.827 -0.585 1.00 0.00 O ATOM 71 CB ILE A 297 -20.910 5.465 2.040 1.00 0.00 C ATOM 72 CG1 ILE A 297 -22.167 6.108 2.629 1.00 0.00 C ATOM 73 CG2 ILE A 297 -19.916 5.182 3.167 1.00 0.00 C ATOM 74 CD1 ILE A 297 -21.892 7.571 2.987 1.00 0.00 C ATOM 0 H ILE A 297 -22.118 6.316 -0.003 1.00 0.00 H new ATOM 0 HA ILE A 297 -19.891 7.280 1.542 1.00 0.00 H new ATOM 0 HB ILE A 297 -21.186 4.535 1.543 1.00 0.00 H new ATOM 0 HG12 ILE A 297 -22.985 6.049 1.911 1.00 0.00 H new ATOM 0 HG13 ILE A 297 -22.482 5.561 3.518 1.00 0.00 H new ATOM 0 HG21 ILE A 297 -20.375 4.517 3.898 1.00 0.00 H new ATOM 0 HG22 ILE A 297 -19.024 4.709 2.755 1.00 0.00 H new ATOM 0 HG23 ILE A 297 -19.639 6.118 3.652 1.00 0.00 H new ATOM 0 HD11 ILE A 297 -22.793 8.019 3.405 1.00 0.00 H new ATOM 0 HD12 ILE A 297 -21.088 7.621 3.721 1.00 0.00 H new ATOM 0 HD13 ILE A 297 -21.599 8.116 2.090 1.00 0.00 H new ATOM 86 N LYS A 298 -17.899 6.013 0.623 1.00 0.00 N ATOM 87 CA LYS A 298 -16.730 5.448 -0.054 1.00 0.00 C ATOM 88 C LYS A 298 -16.019 4.320 0.689 1.00 0.00 C ATOM 89 O LYS A 298 -15.852 4.350 1.909 1.00 0.00 O ATOM 90 CB LYS A 298 -15.715 6.568 -0.267 1.00 0.00 C ATOM 91 CG LYS A 298 -15.238 7.059 1.103 1.00 0.00 C ATOM 92 CD LYS A 298 -14.370 8.310 0.941 1.00 0.00 C ATOM 93 CE LYS A 298 -13.060 7.963 0.215 1.00 0.00 C ATOM 94 NZ LYS A 298 -11.917 8.554 0.967 1.00 0.00 N ATOM 0 H LYS A 298 -17.677 6.693 1.350 1.00 0.00 H new ATOM 0 HA LYS A 298 -17.110 5.013 -0.979 1.00 0.00 H new ATOM 0 HB2 LYS A 298 -14.871 6.207 -0.855 1.00 0.00 H new ATOM 0 HB3 LYS A 298 -16.167 7.387 -0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 298 -16.096 7.282 1.737 1.00 0.00 H new ATOM 0 HG3 LYS A 298 -14.669 6.274 1.601 1.00 0.00 H new ATOM 0 HD2 LYS A 298 -14.915 9.068 0.379 1.00 0.00 H new ATOM 0 HD3 LYS A 298 -14.149 8.736 1.920 1.00 0.00 H new ATOM 0 HE2 LYS A 298 -12.944 6.882 0.143 1.00 0.00 H new ATOM 0 HE3 LYS A 298 -13.080 8.350 -0.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 298 -11.026 8.324 0.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 298 -12.029 9.587 1.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 298 -11.897 8.164 1.931 1.00 0.00 H new ATOM 108 N HIS A 299 -15.531 3.371 -0.107 1.00 0.00 N ATOM 109 CA HIS A 299 -14.735 2.254 0.386 1.00 0.00 C ATOM 110 C HIS A 299 -13.444 2.253 -0.447 1.00 0.00 C ATOM 111 O HIS A 299 -13.510 2.157 -1.673 1.00 0.00 O ATOM 112 CB HIS A 299 -15.554 0.970 0.189 1.00 0.00 C ATOM 113 CG HIS A 299 -14.823 -0.251 0.674 1.00 0.00 C ATOM 114 ND1 HIS A 299 -14.158 -1.102 -0.195 1.00 0.00 N ATOM 115 CD2 HIS A 299 -14.695 -0.813 1.920 1.00 0.00 C ATOM 116 CE1 HIS A 299 -13.679 -2.128 0.532 1.00 0.00 C ATOM 117 NE2 HIS A 299 -13.974 -1.998 1.828 1.00 0.00 N ATOM 0 H HIS A 299 -15.678 3.357 -1.116 1.00 0.00 H new ATOM 0 HA HIS A 299 -14.484 2.328 1.444 1.00 0.00 H new ATOM 0 HB2 HIS A 299 -16.501 1.060 0.722 1.00 0.00 H new ATOM 0 HB3 HIS A 299 -15.793 0.852 -0.868 1.00 0.00 H new ATOM 0 HD2 HIS A 299 -15.094 -0.397 2.833 1.00 0.00 H new ATOM 0 HE1 HIS A 299 -13.123 -2.956 0.118 1.00 0.00 H new ATOM 0 HE2 HIS A 299 -13.724 -2.632 2.587 1.00 0.00 H new ATOM 126 N VAL A 300 -12.275 2.418 0.190 1.00 0.00 N ATOM 127 CA VAL A 300 -11.016 2.491 -0.579 1.00 0.00 C ATOM 128 C VAL A 300 -9.896 1.561 -0.080 1.00 0.00 C ATOM 129 O VAL A 300 -8.937 2.029 0.534 1.00 0.00 O ATOM 130 CB VAL A 300 -10.517 3.942 -0.564 1.00 0.00 C ATOM 131 CG1 VAL A 300 -11.201 4.738 -1.680 1.00 0.00 C ATOM 132 CG2 VAL A 300 -10.857 4.581 0.785 1.00 0.00 C ATOM 0 H VAL A 300 -12.171 2.501 1.201 1.00 0.00 H new ATOM 0 HA VAL A 300 -11.252 2.147 -1.586 1.00 0.00 H new ATOM 0 HB VAL A 300 -9.438 3.951 -0.719 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -10.843 5.767 -1.665 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -10.967 4.287 -2.644 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -12.280 4.727 -1.526 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -10.504 5.612 0.799 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -11.937 4.566 0.933 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -10.373 4.021 1.585 1.00 0.00 H new ATOM 142 N PRO A 301 -9.958 0.288 -0.367 1.00 0.00 N ATOM 143 CA PRO A 301 -8.870 -0.666 0.036 1.00 0.00 C ATOM 144 C PRO A 301 -7.512 -0.297 -0.574 1.00 0.00 C ATOM 145 O PRO A 301 -6.461 -0.693 -0.074 1.00 0.00 O ATOM 146 CB PRO A 301 -9.359 -2.002 -0.505 1.00 0.00 C ATOM 147 CG PRO A 301 -10.836 -1.903 -0.417 1.00 0.00 C ATOM 148 CD PRO A 301 -11.186 -0.443 -0.722 1.00 0.00 C ATOM 0 HA PRO A 301 -8.701 -0.664 1.113 1.00 0.00 H new ATOM 0 HB2 PRO A 301 -9.030 -2.162 -1.532 1.00 0.00 H new ATOM 0 HB3 PRO A 301 -8.979 -2.836 0.085 1.00 0.00 H new ATOM 0 HG2 PRO A 301 -11.314 -2.575 -1.130 1.00 0.00 H new ATOM 0 HG3 PRO A 301 -11.187 -2.188 0.575 1.00 0.00 H new ATOM 0 HD2 PRO A 301 -11.446 -0.304 -1.771 1.00 0.00 H new ATOM 0 HD3 PRO A 301 -12.039 -0.104 -0.134 1.00 0.00 H new ATOM 156 N GLY A 302 -7.561 0.446 -1.673 1.00 0.00 N ATOM 157 CA GLY A 302 -6.356 0.863 -2.395 1.00 0.00 C ATOM 158 C GLY A 302 -5.541 1.881 -1.603 1.00 0.00 C ATOM 159 O GLY A 302 -4.727 2.607 -2.171 1.00 0.00 O ATOM 0 H GLY A 302 -8.431 0.777 -2.091 1.00 0.00 H new ATOM 0 HA2 GLY A 302 -5.739 -0.010 -2.606 1.00 0.00 H new ATOM 0 HA3 GLY A 302 -6.639 1.293 -3.356 1.00 0.00 H new ATOM 163 N GLY A 303 -5.757 1.928 -0.294 1.00 0.00 N ATOM 164 CA GLY A 303 -5.033 2.855 0.559 1.00 0.00 C ATOM 165 C GLY A 303 -3.539 2.643 0.417 1.00 0.00 C ATOM 166 O GLY A 303 -2.731 3.528 0.694 1.00 0.00 O ATOM 0 H GLY A 303 -6.427 1.335 0.197 1.00 0.00 H new ATOM 0 HA2 GLY A 303 -5.289 3.881 0.292 1.00 0.00 H new ATOM 0 HA3 GLY A 303 -5.330 2.712 1.598 1.00 0.00 H new ATOM 170 N GLY A 304 -3.204 1.412 0.089 1.00 0.00 N ATOM 171 CA GLY A 304 -1.826 0.967 0.014 1.00 0.00 C ATOM 172 C GLY A 304 -1.594 0.277 1.335 1.00 0.00 C ATOM 173 O GLY A 304 -0.575 -0.367 1.590 1.00 0.00 O ATOM 0 H GLY A 304 -3.885 0.686 -0.135 1.00 0.00 H new ATOM 0 HA2 GLY A 304 -1.671 0.288 -0.824 1.00 0.00 H new ATOM 0 HA3 GLY A 304 -1.143 1.805 -0.124 1.00 0.00 H new ATOM 177 N SER A 305 -2.652 0.394 2.135 1.00 0.00 N ATOM 178 CA SER A 305 -2.758 -0.218 3.432 1.00 0.00 C ATOM 179 C SER A 305 -2.790 -1.720 3.256 1.00 0.00 C ATOM 180 O SER A 305 -2.611 -2.489 4.200 1.00 0.00 O ATOM 181 CB SER A 305 -4.032 0.249 4.136 1.00 0.00 C ATOM 182 OG SER A 305 -5.161 -0.290 3.462 1.00 0.00 O ATOM 0 H SER A 305 -3.477 0.936 1.879 1.00 0.00 H new ATOM 0 HA SER A 305 -1.902 0.069 4.043 1.00 0.00 H new ATOM 0 HB2 SER A 305 -4.026 -0.074 5.177 1.00 0.00 H new ATOM 0 HB3 SER A 305 -4.081 1.338 4.140 1.00 0.00 H new ATOM 0 HG SER A 305 -5.981 0.005 3.910 1.00 0.00 H new ATOM 188 N VAL A 306 -3.113 -2.113 2.029 1.00 0.00 N ATOM 189 CA VAL A 306 -3.287 -3.508 1.682 1.00 0.00 C ATOM 190 C VAL A 306 -2.029 -4.309 2.019 1.00 0.00 C ATOM 191 O VAL A 306 -2.120 -5.426 2.532 1.00 0.00 O ATOM 192 CB VAL A 306 -3.553 -3.594 0.173 1.00 0.00 C ATOM 193 CG1 VAL A 306 -3.696 -5.055 -0.270 1.00 0.00 C ATOM 194 CG2 VAL A 306 -4.826 -2.797 -0.181 1.00 0.00 C ATOM 0 H VAL A 306 -3.260 -1.470 1.251 1.00 0.00 H new ATOM 0 HA VAL A 306 -4.120 -3.923 2.249 1.00 0.00 H new ATOM 0 HB VAL A 306 -2.704 -3.161 -0.357 1.00 0.00 H new ATOM 0 HG11 VAL A 306 -3.884 -5.093 -1.343 1.00 0.00 H new ATOM 0 HG12 VAL A 306 -2.777 -5.596 -0.043 1.00 0.00 H new ATOM 0 HG13 VAL A 306 -4.529 -5.516 0.261 1.00 0.00 H new ATOM 0 HG21 VAL A 306 -5.009 -2.862 -1.253 1.00 0.00 H new ATOM 0 HG22 VAL A 306 -5.677 -3.212 0.359 1.00 0.00 H new ATOM 0 HG23 VAL A 306 -4.692 -1.753 0.102 1.00 0.00 H new ATOM 204 N GLN A 307 -0.860 -3.740 1.750 1.00 0.00 N ATOM 205 CA GLN A 307 0.388 -4.428 2.058 1.00 0.00 C ATOM 206 C GLN A 307 1.540 -3.448 1.789 1.00 0.00 C ATOM 207 O GLN A 307 1.359 -2.234 1.891 1.00 0.00 O ATOM 208 CB GLN A 307 0.505 -5.695 1.186 1.00 0.00 C ATOM 209 CG GLN A 307 1.568 -6.670 1.734 1.00 0.00 C ATOM 210 CD GLN A 307 1.734 -7.835 0.765 1.00 0.00 C ATOM 211 OE1 GLN A 307 0.938 -7.932 -0.267 1.00 0.00 O flip ATOM 212 NE2 GLN A 307 2.613 -8.676 0.946 1.00 0.00 N flip ATOM 0 H GLN A 307 -0.750 -2.819 1.326 1.00 0.00 H new ATOM 0 HA GLN A 307 0.421 -4.744 3.101 1.00 0.00 H new ATOM 0 HB2 GLN A 307 -0.461 -6.197 1.143 1.00 0.00 H new ATOM 0 HB3 GLN A 307 0.763 -5.412 0.166 1.00 0.00 H new ATOM 0 HG2 GLN A 307 2.519 -6.153 1.865 1.00 0.00 H new ATOM 0 HG3 GLN A 307 1.268 -7.038 2.715 1.00 0.00 H new ATOM 0 HE21 GLN A 307 3.234 -8.600 1.752 1.00 0.00 H new ATOM 0 HE22 GLN A 307 2.721 -9.450 0.290 1.00 0.00 H new ATOM 221 N ILE A 308 2.709 -3.961 1.429 1.00 0.00 N ATOM 222 CA ILE A 308 3.856 -3.108 1.138 1.00 0.00 C ATOM 223 C ILE A 308 4.213 -3.257 -0.330 1.00 0.00 C ATOM 224 O ILE A 308 4.211 -4.364 -0.869 1.00 0.00 O ATOM 225 CB ILE A 308 5.083 -3.497 1.959 1.00 0.00 C ATOM 226 CG1 ILE A 308 4.755 -3.485 3.455 1.00 0.00 C ATOM 227 CG2 ILE A 308 6.206 -2.472 1.687 1.00 0.00 C ATOM 228 CD1 ILE A 308 5.969 -4.007 4.233 1.00 0.00 C ATOM 0 H ILE A 308 2.889 -4.960 1.331 1.00 0.00 H new ATOM 0 HA ILE A 308 3.580 -2.084 1.389 1.00 0.00 H new ATOM 0 HB ILE A 308 5.398 -4.501 1.674 1.00 0.00 H new ATOM 0 HG12 ILE A 308 4.506 -2.474 3.778 1.00 0.00 H new ATOM 0 HG13 ILE A 308 3.883 -4.108 3.655 1.00 0.00 H new ATOM 0 HG21 ILE A 308 7.089 -2.738 2.267 1.00 0.00 H new ATOM 0 HG22 ILE A 308 6.454 -2.477 0.626 1.00 0.00 H new ATOM 0 HG23 ILE A 308 5.868 -1.477 1.976 1.00 0.00 H new ATOM 0 HD11 ILE A 308 5.747 -4.003 5.300 1.00 0.00 H new ATOM 0 HD12 ILE A 308 6.196 -5.024 3.914 1.00 0.00 H new ATOM 0 HD13 ILE A 308 6.829 -3.366 4.039 1.00 0.00 H new ATOM 240 N VAL A 309 4.494 -2.152 -0.977 1.00 0.00 N ATOM 241 CA VAL A 309 4.821 -2.185 -2.386 1.00 0.00 C ATOM 242 C VAL A 309 6.069 -3.030 -2.689 1.00 0.00 C ATOM 243 O VAL A 309 6.113 -3.700 -3.720 1.00 0.00 O ATOM 244 CB VAL A 309 5.038 -0.757 -2.888 1.00 0.00 C ATOM 245 CG1 VAL A 309 5.535 -0.788 -4.332 1.00 0.00 C ATOM 246 CG2 VAL A 309 3.719 0.013 -2.823 1.00 0.00 C ATOM 0 H VAL A 309 4.504 -1.223 -0.556 1.00 0.00 H new ATOM 0 HA VAL A 309 3.983 -2.654 -2.902 1.00 0.00 H new ATOM 0 HB VAL A 309 5.781 -0.265 -2.260 1.00 0.00 H new ATOM 0 HG11 VAL A 309 5.688 0.231 -4.686 1.00 0.00 H new ATOM 0 HG12 VAL A 309 6.477 -1.335 -4.381 1.00 0.00 H new ATOM 0 HG13 VAL A 309 4.795 -1.283 -4.961 1.00 0.00 H new ATOM 0 HG21 VAL A 309 3.874 1.031 -3.181 1.00 0.00 H new ATOM 0 HG22 VAL A 309 2.977 -0.483 -3.449 1.00 0.00 H new ATOM 0 HG23 VAL A 309 3.364 0.041 -1.793 1.00 0.00 H new ATOM 256 N TYR A 310 7.113 -2.964 -1.847 1.00 0.00 N ATOM 257 CA TYR A 310 8.345 -3.713 -2.168 1.00 0.00 C ATOM 258 C TYR A 310 9.157 -4.226 -0.960 1.00 0.00 C ATOM 259 O TYR A 310 10.359 -4.452 -1.100 1.00 0.00 O ATOM 260 CB TYR A 310 9.245 -2.782 -2.995 1.00 0.00 C ATOM 261 CG TYR A 310 8.963 -1.356 -2.571 1.00 0.00 C ATOM 262 CD1 TYR A 310 8.870 -1.041 -1.207 1.00 0.00 C ATOM 263 CD2 TYR A 310 8.785 -0.353 -3.530 1.00 0.00 C ATOM 264 CE1 TYR A 310 8.596 0.263 -0.802 1.00 0.00 C ATOM 265 CE2 TYR A 310 8.513 0.962 -3.124 1.00 0.00 C ATOM 266 CZ TYR A 310 8.418 1.269 -1.757 1.00 0.00 C ATOM 267 OH TYR A 310 8.147 2.562 -1.356 1.00 0.00 O ATOM 0 H TYR A 310 7.136 -2.428 -0.979 1.00 0.00 H new ATOM 0 HA TYR A 310 8.026 -4.610 -2.699 1.00 0.00 H new ATOM 0 HB2 TYR A 310 10.295 -3.026 -2.834 1.00 0.00 H new ATOM 0 HB3 TYR A 310 9.048 -2.909 -4.059 1.00 0.00 H new ATOM 0 HD1 TYR A 310 9.012 -1.814 -0.467 1.00 0.00 H new ATOM 0 HD2 TYR A 310 8.857 -0.591 -4.581 1.00 0.00 H new ATOM 0 HE1 TYR A 310 8.521 0.497 0.250 1.00 0.00 H new ATOM 0 HE2 TYR A 310 8.377 1.738 -3.863 1.00 0.00 H new ATOM 0 HH TYR A 310 8.053 3.136 -2.145 1.00 0.00 H new ATOM 277 N LYS A 311 8.569 -4.410 0.208 1.00 0.00 N ATOM 278 CA LYS A 311 9.393 -4.882 1.321 1.00 0.00 C ATOM 279 C LYS A 311 10.625 -3.954 1.426 1.00 0.00 C ATOM 280 O LYS A 311 11.741 -4.361 1.105 1.00 0.00 O ATOM 281 CB LYS A 311 9.833 -6.341 1.071 1.00 0.00 C ATOM 282 CG LYS A 311 9.114 -7.279 2.053 1.00 0.00 C ATOM 283 CD LYS A 311 9.695 -7.106 3.467 1.00 0.00 C ATOM 284 CE LYS A 311 10.799 -8.139 3.704 1.00 0.00 C ATOM 285 NZ LYS A 311 10.190 -9.487 3.861 1.00 0.00 N ATOM 0 H LYS A 311 7.582 -4.253 0.413 1.00 0.00 H new ATOM 0 HA LYS A 311 8.828 -4.858 2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 311 9.603 -6.629 0.045 1.00 0.00 H new ATOM 0 HB3 LYS A 311 10.912 -6.431 1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 311 8.046 -7.061 2.061 1.00 0.00 H new ATOM 0 HG3 LYS A 311 9.226 -8.314 1.729 1.00 0.00 H new ATOM 0 HD2 LYS A 311 10.095 -6.099 3.585 1.00 0.00 H new ATOM 0 HD3 LYS A 311 8.907 -7.225 4.211 1.00 0.00 H new ATOM 0 HE2 LYS A 311 11.498 -8.139 2.867 1.00 0.00 H new ATOM 0 HE3 LYS A 311 11.369 -7.880 4.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 311 10.818 -10.087 4.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 311 9.269 -9.399 4.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 311 10.057 -9.919 2.924 1.00 0.00 H new ATOM 299 N PRO A 312 10.425 -2.704 1.799 1.00 0.00 N ATOM 300 CA PRO A 312 11.516 -1.688 1.863 1.00 0.00 C ATOM 301 C PRO A 312 12.940 -2.203 1.613 1.00 0.00 C ATOM 302 O PRO A 312 13.555 -1.813 0.622 1.00 0.00 O ATOM 303 CB PRO A 312 11.366 -1.159 3.283 1.00 0.00 C ATOM 304 CG PRO A 312 9.893 -1.232 3.575 1.00 0.00 C ATOM 305 CD PRO A 312 9.262 -2.136 2.505 1.00 0.00 C ATOM 0 HA PRO A 312 11.408 -0.953 1.065 1.00 0.00 H new ATOM 0 HB2 PRO A 312 11.938 -1.760 3.990 1.00 0.00 H new ATOM 0 HB3 PRO A 312 11.734 -0.136 3.363 1.00 0.00 H new ATOM 0 HG2 PRO A 312 9.718 -1.636 4.572 1.00 0.00 H new ATOM 0 HG3 PRO A 312 9.446 -0.238 3.551 1.00 0.00 H new ATOM 0 HD2 PRO A 312 8.645 -2.915 2.952 1.00 0.00 H new ATOM 0 HD3 PRO A 312 8.621 -1.570 1.830 1.00 0.00 H new ATOM 313 N VAL A 313 13.487 -3.040 2.498 1.00 0.00 N ATOM 314 CA VAL A 313 14.865 -3.518 2.294 1.00 0.00 C ATOM 315 C VAL A 313 15.000 -5.035 2.403 1.00 0.00 C ATOM 316 O VAL A 313 14.195 -5.704 3.050 1.00 0.00 O ATOM 317 CB VAL A 313 15.787 -2.863 3.317 1.00 0.00 C ATOM 318 CG1 VAL A 313 15.675 -1.341 3.202 1.00 0.00 C ATOM 319 CG2 VAL A 313 15.381 -3.303 4.724 1.00 0.00 C ATOM 0 H VAL A 313 13.022 -3.393 3.334 1.00 0.00 H new ATOM 0 HA VAL A 313 15.145 -3.242 1.277 1.00 0.00 H new ATOM 0 HB VAL A 313 16.817 -3.166 3.127 1.00 0.00 H new ATOM 0 HG11 VAL A 313 16.334 -0.871 3.933 1.00 0.00 H new ATOM 0 HG12 VAL A 313 15.966 -1.030 2.199 1.00 0.00 H new ATOM 0 HG13 VAL A 313 14.646 -1.036 3.393 1.00 0.00 H new ATOM 0 HG21 VAL A 313 16.040 -2.835 5.456 1.00 0.00 H new ATOM 0 HG22 VAL A 313 14.352 -3.001 4.917 1.00 0.00 H new ATOM 0 HG23 VAL A 313 15.462 -4.387 4.804 1.00 0.00 H new ATOM 329 N ASP A 314 16.060 -5.552 1.776 1.00 0.00 N ATOM 330 CA ASP A 314 16.362 -6.974 1.799 1.00 0.00 C ATOM 331 C ASP A 314 17.878 -7.201 1.878 1.00 0.00 C ATOM 332 O ASP A 314 18.374 -7.785 2.837 1.00 0.00 O ATOM 333 CB ASP A 314 15.794 -7.642 0.546 1.00 0.00 C ATOM 334 CG ASP A 314 16.012 -9.149 0.616 1.00 0.00 C ATOM 335 OD1 ASP A 314 15.195 -9.819 1.225 1.00 0.00 O ATOM 336 OD2 ASP A 314 16.996 -9.609 0.062 1.00 0.00 O ATOM 0 H ASP A 314 16.727 -4.994 1.242 1.00 0.00 H new ATOM 0 HA ASP A 314 15.902 -7.417 2.682 1.00 0.00 H new ATOM 0 HB2 ASP A 314 14.730 -7.424 0.458 1.00 0.00 H new ATOM 0 HB3 ASP A 314 16.277 -7.237 -0.343 1.00 0.00 H new ATOM 341 N LEU A 315 18.612 -6.736 0.859 1.00 0.00 N ATOM 342 CA LEU A 315 20.073 -6.897 0.833 1.00 0.00 C ATOM 343 C LEU A 315 20.757 -6.198 2.011 1.00 0.00 C ATOM 344 O LEU A 315 21.767 -6.682 2.525 1.00 0.00 O ATOM 345 CB LEU A 315 20.661 -6.361 -0.476 1.00 0.00 C ATOM 346 CG LEU A 315 20.237 -7.257 -1.650 1.00 0.00 C ATOM 347 CD1 LEU A 315 18.769 -7.007 -2.019 1.00 0.00 C ATOM 348 CD2 LEU A 315 21.131 -6.956 -2.856 1.00 0.00 C ATOM 0 H LEU A 315 18.225 -6.251 0.050 1.00 0.00 H new ATOM 0 HA LEU A 315 20.264 -7.967 0.912 1.00 0.00 H new ATOM 0 HB2 LEU A 315 20.320 -5.340 -0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 315 21.748 -6.327 -0.408 1.00 0.00 H new ATOM 0 HG LEU A 315 20.345 -8.301 -1.357 1.00 0.00 H new ATOM 0 HD11 LEU A 315 18.489 -7.651 -2.852 1.00 0.00 H new ATOM 0 HD12 LEU A 315 18.135 -7.228 -1.160 1.00 0.00 H new ATOM 0 HD13 LEU A 315 18.639 -5.964 -2.307 1.00 0.00 H new ATOM 0 HD21 LEU A 315 20.837 -7.588 -3.694 1.00 0.00 H new ATOM 0 HD22 LEU A 315 21.023 -5.908 -3.136 1.00 0.00 H new ATOM 0 HD23 LEU A 315 22.171 -7.157 -2.598 1.00 0.00 H new ATOM 360 N SER A 316 20.217 -5.057 2.428 1.00 0.00 N ATOM 361 CA SER A 316 20.806 -4.311 3.538 1.00 0.00 C ATOM 362 C SER A 316 20.798 -5.164 4.797 1.00 0.00 C ATOM 363 O SER A 316 21.614 -4.978 5.701 1.00 0.00 O ATOM 364 CB SER A 316 20.022 -3.023 3.786 1.00 0.00 C ATOM 365 OG SER A 316 18.734 -3.350 4.287 1.00 0.00 O ATOM 0 H SER A 316 19.384 -4.632 2.021 1.00 0.00 H new ATOM 0 HA SER A 316 21.834 -4.056 3.281 1.00 0.00 H new ATOM 0 HB2 SER A 316 20.553 -2.391 4.498 1.00 0.00 H new ATOM 0 HB3 SER A 316 19.932 -2.454 2.861 1.00 0.00 H new ATOM 0 HG SER A 316 18.275 -2.531 4.569 1.00 0.00 H new ATOM 371 N LYS A 317 19.859 -6.094 4.845 1.00 0.00 N ATOM 372 CA LYS A 317 19.718 -6.984 5.986 1.00 0.00 C ATOM 373 C LYS A 317 21.018 -7.751 6.226 1.00 0.00 C ATOM 374 O LYS A 317 21.406 -7.996 7.368 1.00 0.00 O ATOM 375 CB LYS A 317 18.585 -7.961 5.693 1.00 0.00 C ATOM 376 CG LYS A 317 18.289 -8.828 6.908 1.00 0.00 C ATOM 377 CD LYS A 317 17.192 -9.820 6.527 1.00 0.00 C ATOM 378 CE LYS A 317 16.742 -10.597 7.767 1.00 0.00 C ATOM 379 NZ LYS A 317 15.586 -11.466 7.411 1.00 0.00 N ATOM 0 H LYS A 317 19.179 -6.253 4.102 1.00 0.00 H new ATOM 0 HA LYS A 317 19.495 -6.404 6.882 1.00 0.00 H new ATOM 0 HB2 LYS A 317 17.689 -7.410 5.407 1.00 0.00 H new ATOM 0 HB3 LYS A 317 18.854 -8.593 4.847 1.00 0.00 H new ATOM 0 HG2 LYS A 317 19.187 -9.357 7.226 1.00 0.00 H new ATOM 0 HG3 LYS A 317 17.969 -8.211 7.747 1.00 0.00 H new ATOM 0 HD2 LYS A 317 16.345 -9.290 6.091 1.00 0.00 H new ATOM 0 HD3 LYS A 317 17.561 -10.510 5.768 1.00 0.00 H new ATOM 0 HE2 LYS A 317 17.564 -11.203 8.148 1.00 0.00 H new ATOM 0 HE3 LYS A 317 16.461 -9.906 8.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 317 15.278 -11.995 8.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 317 14.802 -10.876 7.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 317 15.870 -12.134 6.666 1.00 0.00 H new ATOM 393 N VAL A 318 21.692 -8.120 5.137 1.00 0.00 N ATOM 394 CA VAL A 318 22.954 -8.853 5.232 1.00 0.00 C ATOM 395 C VAL A 318 24.010 -8.208 4.340 1.00 0.00 C ATOM 396 O VAL A 318 23.704 -7.731 3.248 1.00 0.00 O ATOM 397 CB VAL A 318 22.752 -10.308 4.809 1.00 0.00 C ATOM 398 CG1 VAL A 318 22.372 -10.365 3.329 1.00 0.00 C ATOM 399 CG2 VAL A 318 24.051 -11.085 5.027 1.00 0.00 C ATOM 0 H VAL A 318 21.387 -7.925 4.183 1.00 0.00 H new ATOM 0 HA VAL A 318 23.292 -8.822 6.268 1.00 0.00 H new ATOM 0 HB VAL A 318 21.954 -10.750 5.406 1.00 0.00 H new ATOM 0 HG11 VAL A 318 22.229 -11.403 3.030 1.00 0.00 H new ATOM 0 HG12 VAL A 318 21.447 -9.810 3.169 1.00 0.00 H new ATOM 0 HG13 VAL A 318 23.169 -9.922 2.731 1.00 0.00 H new ATOM 0 HG21 VAL A 318 23.909 -12.123 4.726 1.00 0.00 H new ATOM 0 HG22 VAL A 318 24.846 -10.639 4.429 1.00 0.00 H new ATOM 0 HG23 VAL A 318 24.325 -11.047 6.081 1.00 0.00 H new ATOM 409 N THR A 319 25.251 -8.196 4.812 1.00 0.00 N ATOM 410 CA THR A 319 26.341 -7.606 4.045 1.00 0.00 C ATOM 411 C THR A 319 26.874 -8.600 3.018 1.00 0.00 C ATOM 412 O THR A 319 26.647 -9.785 3.196 1.00 0.00 O ATOM 413 CB THR A 319 27.473 -7.181 4.981 1.00 0.00 C ATOM 414 OG1 THR A 319 26.923 -6.670 6.187 1.00 0.00 O ATOM 415 CG2 THR A 319 28.319 -6.100 4.305 1.00 0.00 C ATOM 416 OXT THR A 319 27.501 -8.161 2.068 1.00 0.00 O ATOM 0 H THR A 319 25.526 -8.584 5.714 1.00 0.00 H new ATOM 0 HA THR A 319 25.956 -6.730 3.522 1.00 0.00 H new ATOM 0 HB THR A 319 28.101 -8.043 5.205 1.00 0.00 H new ATOM 0 HG1 THR A 319 27.648 -6.399 6.788 1.00 0.00 H new ATOM 0 HG21 THR A 319 29.125 -5.798 4.973 1.00 0.00 H new ATOM 0 HG22 THR A 319 28.742 -6.494 3.381 1.00 0.00 H new ATOM 0 HG23 THR A 319 27.693 -5.237 4.079 1.00 0.00 H new