USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 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 33:sc= 0.164 USER MOD Single : A 294 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 296 ASN : amide:sc= -0.729 X(o=-0.73,f=-1.2) USER MOD Single : A 298 LYS NZ :NH3+ 146:sc= -0.183 (180deg=-1.29!) USER MOD Single : A 299 HIS : no HD1:sc= -0.35 X(o=-0.35,f=-0.014) USER MOD Single : A 305 SER OG : rot 180:sc= 0 USER MOD Single : A 307 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 310 TYR OH : rot 180:sc= 0 USER MOD Single : A 311 LYS NZ :NH3+ 153:sc= -0.105 (180deg=-0.773) USER MOD Single : A 316 SER OG : rot -170:sc= -2.67! 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 -25.837 5.391 -7.914 1.00 0.00 N ATOM 9 CA SER A 293 -26.178 6.733 -7.445 1.00 0.00 C ATOM 10 C SER A 293 -26.452 6.726 -5.945 1.00 0.00 C ATOM 11 O SER A 293 -26.187 7.708 -5.250 1.00 0.00 O ATOM 12 CB SER A 293 -27.416 7.255 -8.183 1.00 0.00 C ATOM 13 OG SER A 293 -27.195 7.188 -9.586 1.00 0.00 O ATOM 0 HA SER A 293 -25.330 7.387 -7.649 1.00 0.00 H new ATOM 0 HB2 SER A 293 -28.290 6.662 -7.913 1.00 0.00 H new ATOM 0 HB3 SER A 293 -27.623 8.283 -7.885 1.00 0.00 H new ATOM 0 HG SER A 293 -26.629 6.415 -9.791 1.00 0.00 H new ATOM 19 N LYS A 294 -27.015 5.626 -5.457 1.00 0.00 N ATOM 20 CA LYS A 294 -27.357 5.515 -4.040 1.00 0.00 C ATOM 21 C LYS A 294 -26.126 5.724 -3.159 1.00 0.00 C ATOM 22 O LYS A 294 -26.213 6.350 -2.104 1.00 0.00 O ATOM 23 CB LYS A 294 -27.867 4.100 -3.790 1.00 0.00 C ATOM 24 CG LYS A 294 -29.152 3.857 -4.576 1.00 0.00 C ATOM 25 CD LYS A 294 -29.684 2.470 -4.222 1.00 0.00 C ATOM 26 CE LYS A 294 -30.905 2.146 -5.089 1.00 0.00 C ATOM 27 NZ LYS A 294 -31.001 0.671 -5.277 1.00 0.00 N ATOM 0 H LYS A 294 -27.244 4.803 -6.015 1.00 0.00 H new ATOM 0 HA LYS A 294 -28.103 6.272 -3.798 1.00 0.00 H new ATOM 0 HB2 LYS A 294 -27.109 3.375 -4.085 1.00 0.00 H new ATOM 0 HB3 LYS A 294 -28.050 3.954 -2.725 1.00 0.00 H new ATOM 0 HG2 LYS A 294 -29.893 4.619 -4.335 1.00 0.00 H new ATOM 0 HG3 LYS A 294 -28.960 3.927 -5.647 1.00 0.00 H new ATOM 0 HD2 LYS A 294 -28.907 1.722 -4.378 1.00 0.00 H new ATOM 0 HD3 LYS A 294 -29.955 2.433 -3.167 1.00 0.00 H new ATOM 0 HE2 LYS A 294 -31.811 2.523 -4.615 1.00 0.00 H new ATOM 0 HE3 LYS A 294 -30.820 2.642 -6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 294 -31.829 0.449 -5.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 294 -30.140 0.324 -5.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 294 -31.101 0.209 -4.351 1.00 0.00 H new ATOM 41 N ASP A 295 -24.988 5.211 -3.619 1.00 0.00 N ATOM 42 CA ASP A 295 -23.720 5.338 -2.898 1.00 0.00 C ATOM 43 C ASP A 295 -22.639 4.546 -3.620 1.00 0.00 C ATOM 44 O ASP A 295 -21.447 4.837 -3.499 1.00 0.00 O ATOM 45 CB ASP A 295 -23.850 4.834 -1.450 1.00 0.00 C ATOM 46 CG ASP A 295 -24.158 3.338 -1.423 1.00 0.00 C ATOM 47 OD1 ASP A 295 -24.542 2.856 -0.371 1.00 0.00 O ATOM 48 OD2 ASP A 295 -24.014 2.700 -2.449 1.00 0.00 O ATOM 0 H ASP A 295 -24.916 4.698 -4.497 1.00 0.00 H new ATOM 0 HA ASP A 295 -23.449 6.393 -2.869 1.00 0.00 H new ATOM 0 HB2 ASP A 295 -22.925 5.029 -0.908 1.00 0.00 H new ATOM 0 HB3 ASP A 295 -24.641 5.382 -0.939 1.00 0.00 H new ATOM 53 N ASN A 296 -23.070 3.542 -4.375 1.00 0.00 N ATOM 54 CA ASN A 296 -22.145 2.707 -5.124 1.00 0.00 C ATOM 55 C ASN A 296 -21.110 2.079 -4.206 1.00 0.00 C ATOM 56 O ASN A 296 -19.923 2.152 -4.500 1.00 0.00 O ATOM 57 CB ASN A 296 -21.433 3.513 -6.213 1.00 0.00 C ATOM 58 CG ASN A 296 -20.626 2.575 -7.111 1.00 0.00 C ATOM 59 OD1 ASN A 296 -19.402 2.509 -6.997 1.00 0.00 O ATOM 60 ND2 ASN A 296 -21.237 1.855 -8.014 1.00 0.00 N ATOM 0 H ASN A 296 -24.052 3.289 -4.483 1.00 0.00 H new ATOM 0 HA ASN A 296 -22.731 1.917 -5.593 1.00 0.00 H new ATOM 0 HB2 ASN A 296 -22.163 4.061 -6.808 1.00 0.00 H new ATOM 0 HB3 ASN A 296 -20.773 4.252 -5.758 1.00 0.00 H new ATOM 0 HD21 ASN A 296 -20.700 1.239 -8.624 1.00 0.00 H new ATOM 0 HD22 ASN A 296 -22.251 1.909 -8.109 1.00 0.00 H new ATOM 67 N ILE A 297 -21.572 1.491 -3.094 1.00 0.00 N ATOM 68 CA ILE A 297 -20.682 0.867 -2.098 1.00 0.00 C ATOM 69 C ILE A 297 -19.228 1.302 -2.291 1.00 0.00 C ATOM 70 O ILE A 297 -18.571 0.972 -3.277 1.00 0.00 O ATOM 71 CB ILE A 297 -20.785 -0.659 -2.198 1.00 0.00 C ATOM 72 CG1 ILE A 297 -20.161 -1.309 -0.954 1.00 0.00 C ATOM 73 CG2 ILE A 297 -20.052 -1.141 -3.451 1.00 0.00 C ATOM 74 CD1 ILE A 297 -20.989 -0.969 0.290 1.00 0.00 C ATOM 0 H ILE A 297 -22.563 1.433 -2.858 1.00 0.00 H new ATOM 0 HA ILE A 297 -21.001 1.196 -1.109 1.00 0.00 H new ATOM 0 HB ILE A 297 -21.836 -0.943 -2.260 1.00 0.00 H new ATOM 0 HG12 ILE A 297 -20.113 -2.390 -1.084 1.00 0.00 H new ATOM 0 HG13 ILE A 297 -19.137 -0.958 -0.826 1.00 0.00 H new ATOM 0 HG21 ILE A 297 -20.126 -2.226 -3.521 1.00 0.00 H new ATOM 0 HG22 ILE A 297 -20.504 -0.689 -4.334 1.00 0.00 H new ATOM 0 HG23 ILE A 297 -19.003 -0.852 -3.393 1.00 0.00 H new ATOM 0 HD11 ILE A 297 -20.538 -1.435 1.166 1.00 0.00 H new ATOM 0 HD12 ILE A 297 -21.014 0.112 0.426 1.00 0.00 H new ATOM 0 HD13 ILE A 297 -22.005 -1.342 0.164 1.00 0.00 H new ATOM 86 N LYS A 298 -18.758 2.078 -1.334 1.00 0.00 N ATOM 87 CA LYS A 298 -17.405 2.623 -1.370 1.00 0.00 C ATOM 88 C LYS A 298 -16.315 1.540 -1.458 1.00 0.00 C ATOM 89 O LYS A 298 -15.311 1.759 -2.124 1.00 0.00 O ATOM 90 CB LYS A 298 -17.175 3.514 -0.146 1.00 0.00 C ATOM 91 CG LYS A 298 -15.814 4.201 -0.262 1.00 0.00 C ATOM 92 CD LYS A 298 -15.548 5.045 0.988 1.00 0.00 C ATOM 93 CE LYS A 298 -14.255 5.838 0.793 1.00 0.00 C ATOM 94 NZ LYS A 298 -14.346 6.621 -0.471 1.00 0.00 N ATOM 0 H LYS A 298 -19.296 2.350 -0.511 1.00 0.00 H new ATOM 0 HA LYS A 298 -17.323 3.213 -2.283 1.00 0.00 H new ATOM 0 HB2 LYS A 298 -17.966 4.261 -0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 298 -17.216 2.916 0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 298 -15.029 3.454 -0.381 1.00 0.00 H new ATOM 0 HG3 LYS A 298 -15.790 4.833 -1.150 1.00 0.00 H new ATOM 0 HD2 LYS A 298 -16.382 5.724 1.167 1.00 0.00 H new ATOM 0 HD3 LYS A 298 -15.466 4.402 1.865 1.00 0.00 H new ATOM 0 HE2 LYS A 298 -14.094 6.507 1.638 1.00 0.00 H new ATOM 0 HE3 LYS A 298 -13.401 5.161 0.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 298 -13.839 7.522 -0.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 298 -13.918 6.077 -1.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 298 -15.345 6.811 -0.690 1.00 0.00 H new ATOM 108 N HIS A 299 -16.513 0.391 -0.786 1.00 0.00 N ATOM 109 CA HIS A 299 -15.517 -0.712 -0.791 1.00 0.00 C ATOM 110 C HIS A 299 -14.266 -0.357 -1.607 1.00 0.00 C ATOM 111 O HIS A 299 -14.286 -0.392 -2.837 1.00 0.00 O ATOM 112 CB HIS A 299 -16.167 -1.966 -1.393 1.00 0.00 C ATOM 113 CG HIS A 299 -15.216 -3.140 -1.336 1.00 0.00 C ATOM 114 ND1 HIS A 299 -14.811 -3.720 -0.141 1.00 0.00 N ATOM 115 CD2 HIS A 299 -14.598 -3.865 -2.329 1.00 0.00 C ATOM 116 CE1 HIS A 299 -13.986 -4.743 -0.445 1.00 0.00 C ATOM 117 NE2 HIS A 299 -13.823 -4.874 -1.764 1.00 0.00 N ATOM 0 H HIS A 299 -17.348 0.196 -0.233 1.00 0.00 H new ATOM 0 HA HIS A 299 -15.205 -0.887 0.239 1.00 0.00 H new ATOM 0 HB2 HIS A 299 -17.081 -2.205 -0.849 1.00 0.00 H new ATOM 0 HB3 HIS A 299 -16.453 -1.773 -2.427 1.00 0.00 H new ATOM 0 HD2 HIS A 299 -14.699 -3.679 -3.388 1.00 0.00 H new ATOM 0 HE1 HIS A 299 -13.514 -5.379 0.289 1.00 0.00 H new ATOM 0 HE2 HIS A 299 -13.253 -5.565 -2.252 1.00 0.00 H new ATOM 126 N VAL A 300 -13.178 0.001 -0.908 1.00 0.00 N ATOM 127 CA VAL A 300 -11.930 0.379 -1.585 1.00 0.00 C ATOM 128 C VAL A 300 -10.736 -0.448 -1.091 1.00 0.00 C ATOM 129 O VAL A 300 -9.888 0.069 -0.362 1.00 0.00 O ATOM 130 CB VAL A 300 -11.627 1.869 -1.330 1.00 0.00 C ATOM 131 CG1 VAL A 300 -12.218 2.733 -2.446 1.00 0.00 C ATOM 132 CG2 VAL A 300 -12.227 2.280 0.017 1.00 0.00 C ATOM 0 H VAL A 300 -13.137 0.036 0.111 1.00 0.00 H new ATOM 0 HA VAL A 300 -12.071 0.188 -2.649 1.00 0.00 H new ATOM 0 HB VAL A 300 -10.547 2.017 -1.314 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -11.995 3.782 -2.251 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -11.782 2.441 -3.402 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -13.298 2.592 -2.482 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -12.016 3.333 0.203 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -13.306 2.124 -0.002 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -11.787 1.676 0.811 1.00 0.00 H new ATOM 142 N PRO A 301 -10.617 -1.686 -1.489 1.00 0.00 N ATOM 143 CA PRO A 301 -9.443 -2.493 -1.061 1.00 0.00 C ATOM 144 C PRO A 301 -8.152 -1.814 -1.522 1.00 0.00 C ATOM 145 O PRO A 301 -7.070 -2.049 -0.983 1.00 0.00 O ATOM 146 CB PRO A 301 -9.644 -3.847 -1.739 1.00 0.00 C ATOM 147 CG PRO A 301 -10.509 -3.585 -2.933 1.00 0.00 C ATOM 148 CD PRO A 301 -11.265 -2.273 -2.679 1.00 0.00 C ATOM 0 HA PRO A 301 -9.362 -2.598 0.021 1.00 0.00 H new ATOM 0 HB2 PRO A 301 -8.689 -4.280 -2.036 1.00 0.00 H new ATOM 0 HB3 PRO A 301 -10.119 -4.556 -1.061 1.00 0.00 H new ATOM 0 HG2 PRO A 301 -9.903 -3.509 -3.836 1.00 0.00 H new ATOM 0 HG3 PRO A 301 -11.209 -4.407 -3.087 1.00 0.00 H new ATOM 0 HD2 PRO A 301 -11.195 -1.604 -3.537 1.00 0.00 H new ATOM 0 HD3 PRO A 301 -12.325 -2.456 -2.502 1.00 0.00 H new ATOM 156 N GLY A 302 -8.308 -0.970 -2.538 1.00 0.00 N ATOM 157 CA GLY A 302 -7.203 -0.220 -3.133 1.00 0.00 C ATOM 158 C GLY A 302 -6.832 1.003 -2.295 1.00 0.00 C ATOM 159 O GLY A 302 -6.281 1.974 -2.816 1.00 0.00 O ATOM 0 H GLY A 302 -9.211 -0.785 -2.976 1.00 0.00 H new ATOM 0 HA2 GLY A 302 -6.334 -0.870 -3.232 1.00 0.00 H new ATOM 0 HA3 GLY A 302 -7.479 0.098 -4.138 1.00 0.00 H new ATOM 163 N GLY A 303 -7.125 0.955 -1.000 1.00 0.00 N ATOM 164 CA GLY A 303 -6.807 2.062 -0.114 1.00 0.00 C ATOM 165 C GLY A 303 -5.331 2.364 -0.204 1.00 0.00 C ATOM 166 O GLY A 303 -4.865 3.456 0.118 1.00 0.00 O ATOM 0 H GLY A 303 -7.580 0.164 -0.545 1.00 0.00 H new ATOM 0 HA2 GLY A 303 -7.388 2.942 -0.390 1.00 0.00 H new ATOM 0 HA3 GLY A 303 -7.077 1.811 0.912 1.00 0.00 H new ATOM 170 N GLY A 304 -4.606 1.326 -0.563 1.00 0.00 N ATOM 171 CA GLY A 304 -3.165 1.360 -0.617 1.00 0.00 C ATOM 172 C GLY A 304 -2.720 0.729 0.674 1.00 0.00 C ATOM 173 O GLY A 304 -1.538 0.485 0.920 1.00 0.00 O ATOM 0 H GLY A 304 -5.007 0.427 -0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 304 -2.788 0.808 -1.478 1.00 0.00 H new ATOM 0 HA3 GLY A 304 -2.796 2.382 -0.706 1.00 0.00 H new ATOM 177 N SER A 305 -3.744 0.413 1.467 1.00 0.00 N ATOM 178 CA SER A 305 -3.569 -0.256 2.729 1.00 0.00 C ATOM 179 C SER A 305 -2.889 -1.588 2.482 1.00 0.00 C ATOM 180 O SER A 305 -2.120 -2.082 3.304 1.00 0.00 O ATOM 181 CB SER A 305 -4.924 -0.492 3.400 1.00 0.00 C ATOM 182 OG SER A 305 -5.613 0.746 3.525 1.00 0.00 O ATOM 0 H SER A 305 -4.716 0.620 1.239 1.00 0.00 H new ATOM 0 HA SER A 305 -2.959 0.364 3.386 1.00 0.00 H new ATOM 0 HB2 SER A 305 -5.516 -1.192 2.811 1.00 0.00 H new ATOM 0 HB3 SER A 305 -4.782 -0.942 4.382 1.00 0.00 H new ATOM 0 HG SER A 305 -6.482 0.595 3.953 1.00 0.00 H new ATOM 188 N VAL A 306 -3.237 -2.155 1.326 1.00 0.00 N ATOM 189 CA VAL A 306 -2.743 -3.452 0.884 1.00 0.00 C ATOM 190 C VAL A 306 -1.587 -3.969 1.739 1.00 0.00 C ATOM 191 O VAL A 306 -1.762 -4.308 2.911 1.00 0.00 O ATOM 192 CB VAL A 306 -2.270 -3.369 -0.568 1.00 0.00 C ATOM 193 CG1 VAL A 306 -3.481 -3.272 -1.497 1.00 0.00 C ATOM 194 CG2 VAL A 306 -1.380 -2.136 -0.751 1.00 0.00 C ATOM 0 H VAL A 306 -3.878 -1.717 0.665 1.00 0.00 H new ATOM 0 HA VAL A 306 -3.576 -4.147 0.983 1.00 0.00 H new ATOM 0 HB VAL A 306 -1.698 -4.264 -0.813 1.00 0.00 H new ATOM 0 HG11 VAL A 306 -3.142 -3.213 -2.531 1.00 0.00 H new ATOM 0 HG12 VAL A 306 -4.108 -4.154 -1.370 1.00 0.00 H new ATOM 0 HG13 VAL A 306 -4.057 -2.379 -1.252 1.00 0.00 H new ATOM 0 HG21 VAL A 306 -1.045 -2.080 -1.787 1.00 0.00 H new ATOM 0 HG22 VAL A 306 -1.947 -1.238 -0.504 1.00 0.00 H new ATOM 0 HG23 VAL A 306 -0.514 -2.211 -0.093 1.00 0.00 H new ATOM 204 N GLN A 307 -0.413 -4.053 1.121 1.00 0.00 N ATOM 205 CA GLN A 307 0.778 -4.553 1.790 1.00 0.00 C ATOM 206 C GLN A 307 2.010 -3.759 1.368 1.00 0.00 C ATOM 207 O GLN A 307 1.986 -3.025 0.380 1.00 0.00 O ATOM 208 CB GLN A 307 0.978 -6.037 1.469 1.00 0.00 C ATOM 209 CG GLN A 307 1.279 -6.212 -0.021 1.00 0.00 C ATOM 210 CD GLN A 307 1.437 -7.693 -0.350 1.00 0.00 C ATOM 211 OE1 GLN A 307 0.445 -8.402 -0.530 1.00 0.00 O ATOM 212 NE2 GLN A 307 2.634 -8.206 -0.446 1.00 0.00 N ATOM 0 H GLN A 307 -0.263 -3.778 0.150 1.00 0.00 H new ATOM 0 HA GLN A 307 0.642 -4.434 2.865 1.00 0.00 H new ATOM 0 HB2 GLN A 307 1.798 -6.439 2.064 1.00 0.00 H new ATOM 0 HB3 GLN A 307 0.084 -6.600 1.737 1.00 0.00 H new ATOM 0 HG2 GLN A 307 0.473 -5.783 -0.616 1.00 0.00 H new ATOM 0 HG3 GLN A 307 2.190 -5.674 -0.282 1.00 0.00 H new ATOM 0 HE21 GLN A 307 3.454 -7.618 -0.297 1.00 0.00 H new ATOM 0 HE22 GLN A 307 2.749 -9.194 -0.670 1.00 0.00 H new ATOM 221 N ILE A 308 3.084 -3.917 2.131 1.00 0.00 N ATOM 222 CA ILE A 308 4.337 -3.219 1.846 1.00 0.00 C ATOM 223 C ILE A 308 4.895 -3.686 0.502 1.00 0.00 C ATOM 224 O ILE A 308 5.490 -4.747 0.368 1.00 0.00 O ATOM 225 CB ILE A 308 5.292 -3.514 3.020 1.00 0.00 C ATOM 226 CG1 ILE A 308 5.769 -4.978 3.001 1.00 0.00 C ATOM 227 CG2 ILE A 308 4.566 -3.255 4.341 1.00 0.00 C ATOM 228 CD1 ILE A 308 6.744 -5.212 4.151 1.00 0.00 C ATOM 0 H ILE A 308 3.115 -4.521 2.952 1.00 0.00 H new ATOM 0 HA ILE A 308 4.196 -2.142 1.761 1.00 0.00 H new ATOM 0 HB ILE A 308 6.159 -2.861 2.921 1.00 0.00 H new ATOM 0 HG12 ILE A 308 4.916 -5.650 3.091 1.00 0.00 H new ATOM 0 HG13 ILE A 308 6.252 -5.202 2.050 1.00 0.00 H new ATOM 0 HG21 ILE A 308 5.239 -3.463 5.173 1.00 0.00 H new ATOM 0 HG22 ILE A 308 4.248 -2.213 4.383 1.00 0.00 H new ATOM 0 HG23 ILE A 308 3.693 -3.904 4.410 1.00 0.00 H new ATOM 0 HD11 ILE A 308 7.081 -6.248 4.137 1.00 0.00 H new ATOM 0 HD12 ILE A 308 7.603 -4.550 4.041 1.00 0.00 H new ATOM 0 HD13 ILE A 308 6.246 -5.005 5.098 1.00 0.00 H new ATOM 240 N VAL A 309 4.674 -2.869 -0.519 1.00 0.00 N ATOM 241 CA VAL A 309 5.160 -3.205 -1.844 1.00 0.00 C ATOM 242 C VAL A 309 6.680 -3.245 -1.823 1.00 0.00 C ATOM 243 O VAL A 309 7.318 -4.135 -2.389 1.00 0.00 O ATOM 244 CB VAL A 309 4.678 -2.144 -2.834 1.00 0.00 C ATOM 245 CG1 VAL A 309 5.284 -2.397 -4.214 1.00 0.00 C ATOM 246 CG2 VAL A 309 3.154 -2.192 -2.920 1.00 0.00 C ATOM 0 H VAL A 309 4.170 -1.985 -0.455 1.00 0.00 H new ATOM 0 HA VAL A 309 4.781 -4.181 -2.148 1.00 0.00 H new ATOM 0 HB VAL A 309 4.994 -1.159 -2.489 1.00 0.00 H new ATOM 0 HG11 VAL A 309 4.934 -1.635 -4.910 1.00 0.00 H new ATOM 0 HG12 VAL A 309 6.371 -2.355 -4.147 1.00 0.00 H new ATOM 0 HG13 VAL A 309 4.980 -3.381 -4.570 1.00 0.00 H new ATOM 0 HG21 VAL A 309 2.805 -1.437 -3.625 1.00 0.00 H new ATOM 0 HG22 VAL A 309 2.840 -3.179 -3.260 1.00 0.00 H new ATOM 0 HG23 VAL A 309 2.728 -1.994 -1.936 1.00 0.00 H new ATOM 256 N TYR A 310 7.233 -2.253 -1.139 1.00 0.00 N ATOM 257 CA TYR A 310 8.667 -2.101 -0.980 1.00 0.00 C ATOM 258 C TYR A 310 9.416 -3.157 -0.173 1.00 0.00 C ATOM 259 O TYR A 310 10.572 -3.444 -0.487 1.00 0.00 O ATOM 260 CB TYR A 310 9.023 -0.646 -0.652 1.00 0.00 C ATOM 261 CG TYR A 310 8.450 -0.177 0.669 1.00 0.00 C ATOM 262 CD1 TYR A 310 9.155 -0.283 1.863 1.00 0.00 C ATOM 263 CD2 TYR A 310 7.214 0.482 0.648 1.00 0.00 C ATOM 264 CE1 TYR A 310 8.622 0.266 3.043 1.00 0.00 C ATOM 265 CE2 TYR A 310 6.676 1.012 1.821 1.00 0.00 C ATOM 266 CZ TYR A 310 7.381 0.906 3.020 1.00 0.00 C ATOM 267 OH TYR A 310 6.861 1.450 4.175 1.00 0.00 O ATOM 0 H TYR A 310 6.690 -1.525 -0.675 1.00 0.00 H new ATOM 0 HA TYR A 310 9.078 -2.336 -1.962 1.00 0.00 H new ATOM 0 HB2 TYR A 310 10.108 -0.540 -0.629 1.00 0.00 H new ATOM 0 HB3 TYR A 310 8.657 0.000 -1.450 1.00 0.00 H new ATOM 0 HD1 TYR A 310 10.110 -0.786 1.884 1.00 0.00 H new ATOM 0 HD2 TYR A 310 6.674 0.580 -0.282 1.00 0.00 H new ATOM 0 HE1 TYR A 310 9.173 0.193 3.969 1.00 0.00 H new ATOM 0 HE2 TYR A 310 5.715 1.504 1.801 1.00 0.00 H new ATOM 0 HH TYR A 310 5.991 1.858 3.982 1.00 0.00 H new ATOM 277 N LYS A 311 8.815 -3.752 0.832 1.00 0.00 N ATOM 278 CA LYS A 311 9.546 -4.769 1.581 1.00 0.00 C ATOM 279 C LYS A 311 10.918 -4.215 2.010 1.00 0.00 C ATOM 280 O LYS A 311 11.942 -4.730 1.566 1.00 0.00 O ATOM 281 CB LYS A 311 9.767 -6.012 0.691 1.00 0.00 C ATOM 282 CG LYS A 311 8.655 -7.039 0.934 1.00 0.00 C ATOM 283 CD LYS A 311 8.737 -8.154 -0.116 1.00 0.00 C ATOM 284 CE LYS A 311 9.807 -9.175 0.287 1.00 0.00 C ATOM 285 NZ LYS A 311 9.376 -9.891 1.519 1.00 0.00 N ATOM 0 H LYS A 311 7.863 -3.567 1.147 1.00 0.00 H new ATOM 0 HA LYS A 311 8.967 -5.043 2.463 1.00 0.00 H new ATOM 0 HB2 LYS A 311 9.779 -5.719 -0.359 1.00 0.00 H new ATOM 0 HB3 LYS A 311 10.738 -6.457 0.909 1.00 0.00 H new ATOM 0 HG2 LYS A 311 8.750 -7.462 1.934 1.00 0.00 H new ATOM 0 HG3 LYS A 311 7.681 -6.552 0.885 1.00 0.00 H new ATOM 0 HD2 LYS A 311 7.770 -8.647 -0.211 1.00 0.00 H new ATOM 0 HD3 LYS A 311 8.976 -7.730 -1.091 1.00 0.00 H new ATOM 0 HE2 LYS A 311 9.967 -9.887 -0.522 1.00 0.00 H new ATOM 0 HE3 LYS A 311 10.758 -8.671 0.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 311 9.812 -10.835 1.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 311 9.674 -9.351 2.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 311 8.341 -9.988 1.520 1.00 0.00 H new ATOM 299 N PRO A 312 10.959 -3.189 2.850 1.00 0.00 N ATOM 300 CA PRO A 312 12.239 -2.580 3.314 1.00 0.00 C ATOM 301 C PRO A 312 13.470 -3.149 2.614 1.00 0.00 C ATOM 302 O PRO A 312 14.368 -3.683 3.264 1.00 0.00 O ATOM 303 CB PRO A 312 12.227 -2.915 4.806 1.00 0.00 C ATOM 304 CG PRO A 312 10.772 -2.969 5.189 1.00 0.00 C ATOM 305 CD PRO A 312 9.958 -2.946 3.885 1.00 0.00 C ATOM 0 HA PRO A 312 12.302 -1.514 3.095 1.00 0.00 H new ATOM 0 HB2 PRO A 312 12.720 -3.868 4.999 1.00 0.00 H new ATOM 0 HB3 PRO A 312 12.758 -2.158 5.383 1.00 0.00 H new ATOM 0 HG2 PRO A 312 10.558 -3.872 5.760 1.00 0.00 H new ATOM 0 HG3 PRO A 312 10.509 -2.121 5.822 1.00 0.00 H new ATOM 0 HD2 PRO A 312 9.184 -3.714 3.882 1.00 0.00 H new ATOM 0 HD3 PRO A 312 9.458 -1.988 3.742 1.00 0.00 H new ATOM 313 N VAL A 313 13.480 -3.026 1.279 1.00 0.00 N ATOM 314 CA VAL A 313 14.578 -3.520 0.439 1.00 0.00 C ATOM 315 C VAL A 313 15.633 -4.278 1.252 1.00 0.00 C ATOM 316 O VAL A 313 16.794 -3.873 1.335 1.00 0.00 O ATOM 317 CB VAL A 313 15.213 -2.339 -0.307 1.00 0.00 C ATOM 318 CG1 VAL A 313 16.042 -1.468 0.664 1.00 0.00 C ATOM 319 CG2 VAL A 313 16.104 -2.881 -1.428 1.00 0.00 C ATOM 0 H VAL A 313 12.728 -2.582 0.753 1.00 0.00 H new ATOM 0 HA VAL A 313 14.166 -4.231 -0.278 1.00 0.00 H new ATOM 0 HB VAL A 313 14.428 -1.715 -0.733 1.00 0.00 H new ATOM 0 HG11 VAL A 313 16.485 -0.635 0.118 1.00 0.00 H new ATOM 0 HG12 VAL A 313 15.394 -1.082 1.451 1.00 0.00 H new ATOM 0 HG13 VAL A 313 16.833 -2.072 1.109 1.00 0.00 H new ATOM 0 HG21 VAL A 313 16.560 -2.049 -1.965 1.00 0.00 H new ATOM 0 HG22 VAL A 313 16.885 -3.509 -1.000 1.00 0.00 H new ATOM 0 HG23 VAL A 313 15.502 -3.471 -2.118 1.00 0.00 H new ATOM 329 N ASP A 314 15.195 -5.380 1.853 1.00 0.00 N ATOM 330 CA ASP A 314 16.052 -6.219 2.678 1.00 0.00 C ATOM 331 C ASP A 314 17.287 -6.692 1.914 1.00 0.00 C ATOM 332 O ASP A 314 18.358 -6.835 2.494 1.00 0.00 O ATOM 333 CB ASP A 314 15.270 -7.433 3.176 1.00 0.00 C ATOM 334 CG ASP A 314 14.190 -6.989 4.154 1.00 0.00 C ATOM 335 OD1 ASP A 314 13.337 -7.800 4.473 1.00 0.00 O ATOM 336 OD2 ASP A 314 14.230 -5.842 4.568 1.00 0.00 O ATOM 0 H ASP A 314 14.234 -5.715 1.780 1.00 0.00 H new ATOM 0 HA ASP A 314 16.385 -5.617 3.523 1.00 0.00 H new ATOM 0 HB2 ASP A 314 14.817 -7.955 2.333 1.00 0.00 H new ATOM 0 HB3 ASP A 314 15.945 -8.137 3.662 1.00 0.00 H new ATOM 341 N LEU A 315 17.143 -6.966 0.625 1.00 0.00 N ATOM 342 CA LEU A 315 18.280 -7.456 -0.144 1.00 0.00 C ATOM 343 C LEU A 315 19.431 -6.463 -0.063 1.00 0.00 C ATOM 344 O LEU A 315 20.593 -6.862 0.029 1.00 0.00 O ATOM 345 CB LEU A 315 17.874 -7.670 -1.604 1.00 0.00 C ATOM 346 CG LEU A 315 16.872 -8.826 -1.687 1.00 0.00 C ATOM 347 CD1 LEU A 315 15.506 -8.380 -1.152 1.00 0.00 C ATOM 348 CD2 LEU A 315 16.725 -9.263 -3.145 1.00 0.00 C ATOM 0 H LEU A 315 16.275 -6.861 0.100 1.00 0.00 H new ATOM 0 HA LEU A 315 18.605 -8.409 0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 315 17.431 -6.760 -2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 315 18.753 -7.891 -2.209 1.00 0.00 H new ATOM 0 HG LEU A 315 17.237 -9.658 -1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 315 14.802 -9.210 -1.216 1.00 0.00 H new ATOM 0 HD12 LEU A 315 15.606 -8.068 -0.112 1.00 0.00 H new ATOM 0 HD13 LEU A 315 15.137 -7.544 -1.747 1.00 0.00 H new ATOM 0 HD21 LEU A 315 16.013 -10.086 -3.208 1.00 0.00 H new ATOM 0 HD22 LEU A 315 16.365 -8.425 -3.742 1.00 0.00 H new ATOM 0 HD23 LEU A 315 17.692 -9.591 -3.526 1.00 0.00 H new ATOM 360 N SER A 316 19.116 -5.174 -0.040 1.00 0.00 N ATOM 361 CA SER A 316 20.162 -4.171 0.096 1.00 0.00 C ATOM 362 C SER A 316 20.916 -4.436 1.391 1.00 0.00 C ATOM 363 O SER A 316 22.126 -4.227 1.482 1.00 0.00 O ATOM 364 CB SER A 316 19.570 -2.765 0.123 1.00 0.00 C ATOM 365 OG SER A 316 18.775 -2.569 -1.035 1.00 0.00 O ATOM 0 H SER A 316 18.168 -4.805 -0.112 1.00 0.00 H new ATOM 0 HA SER A 316 20.836 -4.235 -0.759 1.00 0.00 H new ATOM 0 HB2 SER A 316 18.966 -2.630 1.020 1.00 0.00 H new ATOM 0 HB3 SER A 316 20.367 -2.023 0.161 1.00 0.00 H new ATOM 0 HG SER A 316 18.523 -1.624 -1.103 1.00 0.00 H new ATOM 371 N LYS A 317 20.174 -4.912 2.389 1.00 0.00 N ATOM 372 CA LYS A 317 20.751 -5.228 3.688 1.00 0.00 C ATOM 373 C LYS A 317 21.501 -6.553 3.609 1.00 0.00 C ATOM 374 O LYS A 317 20.988 -7.537 3.073 1.00 0.00 O ATOM 375 CB LYS A 317 19.627 -5.328 4.724 1.00 0.00 C ATOM 376 CG LYS A 317 20.208 -5.454 6.129 1.00 0.00 C ATOM 377 CD LYS A 317 19.059 -5.622 7.126 1.00 0.00 C ATOM 378 CE LYS A 317 19.613 -5.599 8.554 1.00 0.00 C ATOM 379 NZ LYS A 317 18.673 -6.307 9.468 1.00 0.00 N ATOM 0 H LYS A 317 19.171 -5.086 2.320 1.00 0.00 H new ATOM 0 HA LYS A 317 21.449 -4.443 3.981 1.00 0.00 H new ATOM 0 HB2 LYS A 317 18.990 -4.446 4.665 1.00 0.00 H new ATOM 0 HB3 LYS A 317 18.998 -6.191 4.505 1.00 0.00 H new ATOM 0 HG2 LYS A 317 20.882 -6.309 6.183 1.00 0.00 H new ATOM 0 HG3 LYS A 317 20.795 -4.569 6.375 1.00 0.00 H new ATOM 0 HD2 LYS A 317 18.330 -4.822 6.995 1.00 0.00 H new ATOM 0 HD3 LYS A 317 18.538 -6.562 6.942 1.00 0.00 H new ATOM 0 HE2 LYS A 317 20.592 -6.077 8.582 1.00 0.00 H new ATOM 0 HE3 LYS A 317 19.751 -4.570 8.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 317 19.052 -6.290 10.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 317 17.748 -5.833 9.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 317 18.563 -7.293 9.157 1.00 0.00 H new ATOM 393 N VAL A 318 22.719 -6.569 4.141 1.00 0.00 N ATOM 394 CA VAL A 318 23.539 -7.777 4.122 1.00 0.00 C ATOM 395 C VAL A 318 24.121 -8.053 5.504 1.00 0.00 C ATOM 396 O VAL A 318 24.485 -7.126 6.229 1.00 0.00 O ATOM 397 CB VAL A 318 24.659 -7.611 3.096 1.00 0.00 C ATOM 398 CG1 VAL A 318 25.593 -6.482 3.532 1.00 0.00 C ATOM 399 CG2 VAL A 318 25.453 -8.913 2.978 1.00 0.00 C ATOM 0 H VAL A 318 23.159 -5.765 4.588 1.00 0.00 H new ATOM 0 HA VAL A 318 22.916 -8.627 3.843 1.00 0.00 H new ATOM 0 HB VAL A 318 24.222 -7.367 2.128 1.00 0.00 H new ATOM 0 HG11 VAL A 318 26.391 -6.366 2.798 1.00 0.00 H new ATOM 0 HG12 VAL A 318 25.030 -5.552 3.606 1.00 0.00 H new ATOM 0 HG13 VAL A 318 26.025 -6.722 4.503 1.00 0.00 H new ATOM 0 HG21 VAL A 318 26.250 -8.788 2.245 1.00 0.00 H new ATOM 0 HG22 VAL A 318 25.887 -9.164 3.946 1.00 0.00 H new ATOM 0 HG23 VAL A 318 24.789 -9.716 2.659 1.00 0.00 H new ATOM 409 N THR A 319 24.200 -9.331 5.865 1.00 0.00 N ATOM 410 CA THR A 319 24.734 -9.713 7.167 1.00 0.00 C ATOM 411 C THR A 319 25.301 -11.128 7.127 1.00 0.00 C ATOM 412 O THR A 319 24.920 -11.923 7.971 1.00 0.00 O ATOM 413 CB THR A 319 23.629 -9.634 8.227 1.00 0.00 C ATOM 414 OG1 THR A 319 22.497 -10.370 7.786 1.00 0.00 O ATOM 415 CG2 THR A 319 23.229 -8.173 8.451 1.00 0.00 C ATOM 416 OXT THR A 319 26.111 -11.399 6.253 1.00 0.00 O ATOM 0 H THR A 319 23.904 -10.112 5.280 1.00 0.00 H new ATOM 0 HA THR A 319 25.538 -9.022 7.423 1.00 0.00 H new ATOM 0 HB THR A 319 23.998 -10.054 9.163 1.00 0.00 H new ATOM 0 HG1 THR A 319 21.791 -10.321 8.464 1.00 0.00 H new ATOM 0 HG21 THR A 319 22.444 -8.122 9.205 1.00 0.00 H new ATOM 0 HG22 THR A 319 24.096 -7.607 8.791 1.00 0.00 H new ATOM 0 HG23 THR A 319 22.862 -7.749 7.516 1.00 0.00 H new