USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 hydrogens (4 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 NoAdj-H: A 303 SEP H2 : A 303 SEP N : A 302 LYS C :(H bumps) USER MOD Single : A 298 THR OG1 : rot 22:sc= 0.551 USER MOD Single : A 299 ASN : amide:sc= -0.107 K(o=-0.11,f=-2.4!) USER MOD Single : A 302 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 305 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 306 TYR OH : rot 180:sc= 0 USER MOD Single : A 307 LYS NZ :NH3+ -132:sc= 0.00743 (180deg=-1.08!) USER MOD Single : A 308 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.038) USER MOD Single : A 312 LYS NZ :NH3+ 167:sc= -0.0377 (180deg=-0.2) USER MOD Single : A 319 LYS NZ :NH3+ 167:sc= 0.763 (180deg=0.211) USER MOD Single : A 322 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 11.846 0.927 -4.229 1.00 25.00 N ATOM 2 CA THR A 298 12.683 0.351 -3.131 1.00 25.00 C ATOM 3 C THR A 298 12.592 -1.177 -3.125 1.00 25.00 C ATOM 4 O THR A 298 11.981 -1.785 -2.250 1.00 25.00 O ATOM 5 CB THR A 298 12.199 0.905 -1.775 1.00 25.00 C ATOM 6 OG1 THR A 298 11.901 2.289 -1.943 1.00 25.00 O ATOM 7 CG2 THR A 298 13.271 0.777 -0.694 1.00 25.00 C ATOM 0 HA THR A 298 13.722 0.634 -3.297 1.00 25.00 H new ATOM 0 HB THR A 298 11.326 0.333 -1.462 1.00 25.00 H new ATOM 0 HG1 THR A 298 11.731 2.474 -2.890 1.00 25.00 H new ATOM 0 HG21 THR A 298 12.890 1.178 0.245 1.00 25.00 H new ATOM 0 HG22 THR A 298 13.530 -0.273 -0.561 1.00 25.00 H new ATOM 0 HG23 THR A 298 14.158 1.334 -0.994 1.00 25.00 H new ATOM 17 N ASN A 299 13.149 -1.808 -4.151 1.00 25.00 N ATOM 18 CA ASN A 299 12.920 -3.242 -4.375 1.00 25.00 C ATOM 19 C ASN A 299 13.686 -4.164 -3.432 1.00 25.00 C ATOM 20 O ASN A 299 13.194 -5.225 -3.071 1.00 25.00 O ATOM 21 CB ASN A 299 13.259 -3.605 -5.831 1.00 25.00 C ATOM 22 CG ASN A 299 12.317 -2.954 -6.832 1.00 25.00 C ATOM 23 OD1 ASN A 299 11.651 -1.971 -6.523 1.00 25.00 O ATOM 24 ND2 ASN A 299 12.268 -3.485 -8.018 1.00 25.00 N ATOM 0 H ASN A 299 13.757 -1.362 -4.838 1.00 25.00 H new ATOM 0 HA ASN A 299 11.863 -3.405 -4.164 1.00 25.00 H new ATOM 0 HB2 ASN A 299 14.282 -3.299 -6.049 1.00 25.00 H new ATOM 0 HB3 ASN A 299 13.218 -4.688 -5.950 1.00 25.00 H new ATOM 0 HD21 ASN A 299 11.659 -3.084 -8.732 1.00 25.00 H new ATOM 0 HD22 ASN A 299 12.838 -4.303 -8.235 1.00 25.00 H new ATOM 31 N ARG A 300 14.880 -3.753 -3.027 1.00 25.00 N ATOM 32 CA ARG A 300 15.754 -4.600 -2.194 1.00 25.00 C ATOM 33 C ARG A 300 15.088 -5.054 -0.890 1.00 25.00 C ATOM 34 O ARG A 300 15.294 -6.172 -0.452 1.00 25.00 O ATOM 35 CB ARG A 300 17.077 -3.867 -1.900 1.00 25.00 C ATOM 36 CG ARG A 300 18.210 -4.784 -1.395 1.00 25.00 C ATOM 37 CD ARG A 300 19.536 -4.015 -1.257 1.00 25.00 C ATOM 38 NE ARG A 300 20.661 -4.907 -0.905 1.00 25.00 N ATOM 39 CZ ARG A 300 21.927 -4.525 -0.750 1.00 25.00 C ATOM 40 NH1 ARG A 300 22.309 -3.278 -0.889 1.00 25.00 N ATOM 41 NH2 ARG A 300 22.830 -5.416 -0.449 1.00 25.00 N ATOM 0 H ARG A 300 15.274 -2.841 -3.256 1.00 25.00 H new ATOM 0 HA ARG A 300 15.956 -5.505 -2.766 1.00 25.00 H new ATOM 0 HB2 ARG A 300 17.410 -3.364 -2.808 1.00 25.00 H new ATOM 0 HB3 ARG A 300 16.893 -3.093 -1.155 1.00 25.00 H new ATOM 0 HG2 ARG A 300 17.933 -5.210 -0.431 1.00 25.00 H new ATOM 0 HG3 ARG A 300 18.341 -5.617 -2.086 1.00 25.00 H new ATOM 0 HD2 ARG A 300 19.758 -3.505 -2.194 1.00 25.00 H new ATOM 0 HD3 ARG A 300 19.431 -3.246 -0.492 1.00 25.00 H new ATOM 0 HE ARG A 300 20.450 -5.896 -0.770 1.00 25.00 H new ATOM 0 HH11 ARG A 300 21.626 -2.558 -1.125 1.00 25.00 H new ATOM 0 HH12 ARG A 300 23.290 -3.028 -0.761 1.00 25.00 H new ATOM 0 HH21 ARG A 300 22.563 -6.394 -0.335 1.00 25.00 H new ATOM 0 HH22 ARG A 300 23.803 -5.135 -0.328 1.00 25.00 H new ATOM 55 N ARG A 301 14.256 -4.206 -0.298 1.00 25.00 N ATOM 56 CA ARG A 301 13.548 -4.579 0.936 1.00 25.00 C ATOM 57 C ARG A 301 12.489 -5.655 0.686 1.00 25.00 C ATOM 58 O ARG A 301 12.478 -6.674 1.361 1.00 25.00 O ATOM 59 CB ARG A 301 12.884 -3.349 1.574 1.00 25.00 C ATOM 60 CG ARG A 301 13.800 -2.523 2.502 1.00 25.00 C ATOM 61 CD ARG A 301 14.022 -3.220 3.858 1.00 25.00 C ATOM 62 NE ARG A 301 14.569 -2.296 4.875 1.00 25.00 N ATOM 63 CZ ARG A 301 15.844 -2.208 5.248 1.00 25.00 C ATOM 64 NH1 ARG A 301 16.787 -2.956 4.728 1.00 25.00 N ATOM 65 NH2 ARG A 301 16.175 -1.349 6.170 1.00 25.00 N ATOM 0 H ARG A 301 14.052 -3.267 -0.640 1.00 25.00 H new ATOM 0 HA ARG A 301 14.294 -4.987 1.618 1.00 25.00 H new ATOM 0 HB2 ARG A 301 12.516 -2.700 0.779 1.00 25.00 H new ATOM 0 HB3 ARG A 301 12.015 -3.678 2.144 1.00 25.00 H new ATOM 0 HG2 ARG A 301 14.762 -2.363 2.014 1.00 25.00 H new ATOM 0 HG3 ARG A 301 13.359 -1.540 2.667 1.00 25.00 H new ATOM 0 HD2 ARG A 301 13.077 -3.631 4.213 1.00 25.00 H new ATOM 0 HD3 ARG A 301 14.705 -4.059 3.726 1.00 25.00 H new ATOM 0 HE ARG A 301 13.908 -1.668 5.333 1.00 25.00 H new ATOM 0 HH11 ARG A 301 16.556 -3.640 4.007 1.00 25.00 H new ATOM 0 HH12 ARG A 301 17.751 -2.854 5.044 1.00 25.00 H new ATOM 0 HH21 ARG A 301 15.462 -0.756 6.595 1.00 25.00 H new ATOM 0 HH22 ARG A 301 17.147 -1.269 6.467 1.00 25.00 H new ATOM 79 N LYS A 302 11.593 -5.436 -0.273 1.00 25.00 N ATOM 80 CA LYS A 302 10.507 -6.399 -0.523 1.00 25.00 C ATOM 81 C LYS A 302 11.002 -7.711 -1.111 1.00 25.00 C ATOM 82 O LYS A 302 10.372 -8.738 -0.914 1.00 25.00 O ATOM 83 CB LYS A 302 9.386 -5.789 -1.389 1.00 25.00 C ATOM 84 CG LYS A 302 9.794 -5.320 -2.797 1.00 25.00 C ATOM 85 CD LYS A 302 8.579 -5.217 -3.752 1.00 25.00 C ATOM 86 CE LYS A 302 7.530 -4.185 -3.307 1.00 25.00 C ATOM 87 NZ LYS A 302 6.314 -4.230 -4.208 1.00 25.00 N ATOM 0 H LYS A 302 11.590 -4.619 -0.883 1.00 25.00 H new ATOM 0 HA LYS A 302 10.085 -6.633 0.454 1.00 25.00 H new ATOM 0 HB2 LYS A 302 8.591 -6.528 -1.491 1.00 25.00 H new ATOM 0 HB3 LYS A 302 8.964 -4.939 -0.854 1.00 25.00 H new ATOM 0 HG2 LYS A 302 10.283 -4.348 -2.727 1.00 25.00 H new ATOM 0 HG3 LYS A 302 10.523 -6.015 -3.213 1.00 25.00 H new ATOM 0 HD2 LYS A 302 8.933 -4.956 -4.749 1.00 25.00 H new ATOM 0 HD3 LYS A 302 8.104 -6.195 -3.829 1.00 25.00 H new ATOM 0 HE2 LYS A 302 7.233 -4.383 -2.277 1.00 25.00 H new ATOM 0 HE3 LYS A 302 7.965 -3.186 -3.326 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 5.619 -3.525 -3.889 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 6.598 -4.018 -5.186 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 5.888 -5.178 -4.169 1.00 25.00 H new HETATM 101 N SEP A 303 12.152 -7.684 -1.767 1.00 25.00 N HETATM 102 CA SEP A 303 12.756 -8.884 -2.356 1.00 25.00 C HETATM 103 CB SEP A 303 14.151 -8.542 -2.847 1.00 25.00 C HETATM 104 OG SEP A 303 14.757 -9.639 -3.506 1.00 25.00 O HETATM 105 C SEP A 303 12.878 -10.036 -1.364 1.00 25.00 C HETATM 106 O SEP A 303 12.680 -11.191 -1.726 1.00 25.00 O HETATM 107 P SEP A 303 13.839 -10.083 -4.737 1.00 25.00 P HETATM 108 O1P SEP A 303 13.704 -9.009 -5.633 1.00 0.00 O HETATM 109 O2P SEP A 303 14.434 -11.173 -5.396 1.00 0.00 O HETATM 110 O3P SEP A 303 12.569 -10.459 -4.261 1.00 0.00 O HETATM 0 HB3 SEP A 303 14.099 -7.692 -3.527 1.00 25.00 H new HETATM 0 HB2 SEP A 303 14.770 -8.237 -2.003 1.00 25.00 H new HETATM 0 HA SEP A 303 12.102 -9.205 -3.167 1.00 25.00 H new HETATM 0 H SEP A 303 12.676 -6.809 -1.743 1.00 25.00 H new ATOM 115 N GLY A 304 13.172 -9.715 -0.110 1.00 25.00 N ATOM 116 CA GLY A 304 13.343 -10.741 0.904 1.00 25.00 C ATOM 117 C GLY A 304 12.112 -11.602 1.115 1.00 25.00 C ATOM 118 O GLY A 304 12.235 -12.771 1.480 1.00 25.00 O ATOM 0 H GLY A 304 13.296 -8.759 0.225 1.00 25.00 H new ATOM 0 HA2 GLY A 304 14.179 -11.381 0.623 1.00 25.00 H new ATOM 0 HA3 GLY A 304 13.609 -10.265 1.848 1.00 25.00 H new ATOM 122 N LYS A 305 10.925 -11.064 0.851 1.00 25.00 N ATOM 123 CA LYS A 305 9.707 -11.877 0.985 1.00 25.00 C ATOM 124 C LYS A 305 9.683 -12.895 -0.130 1.00 25.00 C ATOM 125 O LYS A 305 9.514 -14.076 0.110 1.00 25.00 O ATOM 126 CB LYS A 305 8.409 -11.046 0.930 1.00 25.00 C ATOM 127 CG LYS A 305 7.138 -11.944 0.842 1.00 25.00 C ATOM 128 CD LYS A 305 5.830 -11.158 0.862 1.00 25.00 C ATOM 129 CE LYS A 305 4.646 -12.016 0.333 1.00 25.00 C ATOM 130 NZ LYS A 305 4.360 -13.280 1.126 1.00 25.00 N ATOM 0 H LYS A 305 10.775 -10.100 0.552 1.00 25.00 H new ATOM 0 HA LYS A 305 9.740 -12.351 1.966 1.00 25.00 H new ATOM 0 HB2 LYS A 305 8.346 -10.415 1.817 1.00 25.00 H new ATOM 0 HB3 LYS A 305 8.442 -10.380 0.067 1.00 25.00 H new ATOM 0 HG2 LYS A 305 7.183 -12.534 -0.073 1.00 25.00 H new ATOM 0 HG3 LYS A 305 7.142 -12.647 1.675 1.00 25.00 H new ATOM 0 HD2 LYS A 305 5.617 -10.828 1.879 1.00 25.00 H new ATOM 0 HD3 LYS A 305 5.933 -10.261 0.251 1.00 25.00 H new ATOM 0 HE2 LYS A 305 3.747 -11.400 0.324 1.00 25.00 H new ATOM 0 HE3 LYS A 305 4.852 -12.293 -0.701 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 3.557 -13.784 0.699 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 5.199 -13.894 1.115 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 4.128 -13.029 2.108 1.00 25.00 H new ATOM 144 N TYR A 306 9.835 -12.426 -1.356 1.00 25.00 N ATOM 145 CA TYR A 306 9.711 -13.292 -2.524 1.00 25.00 C ATOM 146 C TYR A 306 10.785 -14.353 -2.547 1.00 25.00 C ATOM 147 O TYR A 306 10.537 -15.471 -2.938 1.00 25.00 O ATOM 148 CB TYR A 306 9.773 -12.459 -3.792 1.00 25.00 C ATOM 149 CG TYR A 306 8.754 -11.352 -3.782 1.00 25.00 C ATOM 150 CD1 TYR A 306 7.424 -11.587 -4.190 1.00 25.00 C ATOM 151 CD2 TYR A 306 9.101 -10.066 -3.333 1.00 25.00 C ATOM 152 CE1 TYR A 306 6.462 -10.541 -4.167 1.00 25.00 C ATOM 153 CE2 TYR A 306 8.144 -9.027 -3.302 1.00 25.00 C ATOM 154 CZ TYR A 306 6.836 -9.270 -3.726 1.00 25.00 C ATOM 155 OH TYR A 306 5.919 -8.247 -3.701 1.00 25.00 O ATOM 0 H TYR A 306 10.044 -11.451 -1.573 1.00 25.00 H new ATOM 0 HA TYR A 306 8.747 -13.798 -2.467 1.00 25.00 H new ATOM 0 HB2 TYR A 306 10.771 -12.034 -3.899 1.00 25.00 H new ATOM 0 HB3 TYR A 306 9.605 -13.100 -4.657 1.00 25.00 H new ATOM 0 HD1 TYR A 306 7.134 -12.572 -4.523 1.00 25.00 H new ATOM 0 HD2 TYR A 306 10.112 -9.870 -3.008 1.00 25.00 H new ATOM 0 HE1 TYR A 306 5.448 -10.728 -4.489 1.00 25.00 H new ATOM 0 HE2 TYR A 306 8.424 -8.045 -2.950 1.00 25.00 H new ATOM 0 HH TYR A 306 6.347 -7.432 -3.366 1.00 25.00 H new ATOM 165 N LYS A 307 11.967 -14.024 -2.055 1.00 25.00 N ATOM 166 CA LYS A 307 13.042 -15.006 -1.978 1.00 25.00 C ATOM 167 C LYS A 307 12.694 -16.136 -1.000 1.00 25.00 C ATOM 168 O LYS A 307 13.126 -17.263 -1.166 1.00 25.00 O ATOM 169 CB LYS A 307 14.339 -14.305 -1.574 1.00 25.00 C ATOM 170 CG LYS A 307 15.602 -15.037 -2.056 1.00 25.00 C ATOM 171 CD LYS A 307 15.838 -14.831 -3.563 1.00 25.00 C ATOM 172 CE LYS A 307 16.973 -15.713 -4.095 1.00 25.00 C ATOM 173 NZ LYS A 307 16.580 -17.162 -4.142 1.00 25.00 N ATOM 0 H LYS A 307 12.208 -13.096 -1.706 1.00 25.00 H new ATOM 0 HA LYS A 307 13.176 -15.463 -2.959 1.00 25.00 H new ATOM 0 HB2 LYS A 307 14.338 -13.293 -1.978 1.00 25.00 H new ATOM 0 HB3 LYS A 307 14.372 -14.215 -0.488 1.00 25.00 H new ATOM 0 HG2 LYS A 307 16.467 -14.676 -1.499 1.00 25.00 H new ATOM 0 HG3 LYS A 307 15.509 -16.102 -1.844 1.00 25.00 H new ATOM 0 HD2 LYS A 307 14.920 -15.055 -4.107 1.00 25.00 H new ATOM 0 HD3 LYS A 307 16.074 -13.784 -3.753 1.00 25.00 H new ATOM 0 HE2 LYS A 307 17.254 -15.380 -5.094 1.00 25.00 H new ATOM 0 HE3 LYS A 307 17.852 -15.595 -3.461 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 17.330 -17.739 -3.711 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 15.693 -17.298 -3.616 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 16.445 -17.453 -5.131 1.00 25.00 H new ATOM 187 N LYS A 308 11.879 -15.835 0.005 1.00 25.00 N ATOM 188 CA LYS A 308 11.382 -16.862 0.930 1.00 25.00 C ATOM 189 C LYS A 308 10.255 -17.667 0.291 1.00 25.00 C ATOM 190 O LYS A 308 10.121 -18.863 0.527 1.00 25.00 O ATOM 191 CB LYS A 308 10.885 -16.211 2.228 1.00 25.00 C ATOM 192 CG LYS A 308 11.299 -16.948 3.502 1.00 25.00 C ATOM 193 CD LYS A 308 12.808 -16.811 3.769 1.00 25.00 C ATOM 194 CE LYS A 308 13.235 -17.559 5.036 1.00 25.00 C ATOM 195 NZ LYS A 308 12.609 -16.985 6.282 1.00 25.00 N ATOM 0 H LYS A 308 11.546 -14.892 0.205 1.00 25.00 H new ATOM 0 HA LYS A 308 12.205 -17.539 1.161 1.00 25.00 H new ATOM 0 HB2 LYS A 308 11.261 -15.189 2.275 1.00 25.00 H new ATOM 0 HB3 LYS A 308 9.797 -16.149 2.196 1.00 25.00 H new ATOM 0 HG2 LYS A 308 10.741 -16.551 4.350 1.00 25.00 H new ATOM 0 HG3 LYS A 308 11.038 -18.003 3.414 1.00 25.00 H new ATOM 0 HD2 LYS A 308 13.364 -17.197 2.915 1.00 25.00 H new ATOM 0 HD3 LYS A 308 13.065 -15.756 3.866 1.00 25.00 H new ATOM 0 HE2 LYS A 308 12.959 -18.609 4.945 1.00 25.00 H new ATOM 0 HE3 LYS A 308 14.320 -17.522 5.128 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 13.018 -17.446 7.120 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 12.794 -15.962 6.324 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 11.582 -17.150 6.263 1.00 25.00 H new ATOM 209 N VAL A 309 9.453 -16.993 -0.515 1.00 25.00 N ATOM 210 CA VAL A 309 8.330 -17.615 -1.218 1.00 25.00 C ATOM 211 C VAL A 309 8.842 -18.581 -2.281 1.00 25.00 C ATOM 212 O VAL A 309 8.273 -19.642 -2.489 1.00 25.00 O ATOM 213 CB VAL A 309 7.454 -16.530 -1.897 1.00 25.00 C ATOM 214 CG1 VAL A 309 6.418 -17.164 -2.761 1.00 25.00 C ATOM 215 CG2 VAL A 309 6.779 -15.648 -0.833 1.00 25.00 C ATOM 0 H VAL A 309 9.557 -15.996 -0.705 1.00 25.00 H new ATOM 0 HA VAL A 309 7.731 -18.161 -0.490 1.00 25.00 H new ATOM 0 HB VAL A 309 8.097 -15.907 -2.518 1.00 25.00 H new ATOM 0 HG11 VAL A 309 5.812 -16.389 -3.230 1.00 25.00 H new ATOM 0 HG12 VAL A 309 6.904 -17.762 -3.532 1.00 25.00 H new ATOM 0 HG13 VAL A 309 5.780 -17.805 -2.153 1.00 25.00 H new ATOM 0 HG21 VAL A 309 6.167 -14.891 -1.323 1.00 25.00 H new ATOM 0 HG22 VAL A 309 6.148 -16.267 -0.194 1.00 25.00 H new ATOM 0 HG23 VAL A 309 7.543 -15.161 -0.226 1.00 25.00 H new ATOM 225 N GLU A 310 9.968 -18.234 -2.882 1.00 25.00 N ATOM 226 CA GLU A 310 10.640 -19.062 -3.885 1.00 25.00 C ATOM 227 C GLU A 310 10.930 -20.460 -3.338 1.00 25.00 C ATOM 228 O GLU A 310 10.992 -21.426 -4.076 1.00 25.00 O ATOM 229 CB GLU A 310 11.948 -18.362 -4.257 1.00 25.00 C ATOM 230 CG GLU A 310 12.677 -18.908 -5.466 1.00 25.00 C ATOM 231 CD GLU A 310 14.018 -18.216 -5.642 1.00 25.00 C ATOM 232 OE1 GLU A 310 14.063 -16.966 -5.551 1.00 25.00 O ATOM 233 OE2 GLU A 310 15.052 -18.907 -5.724 1.00 25.00 O ATOM 0 H GLU A 310 10.453 -17.358 -2.688 1.00 25.00 H new ATOM 0 HA GLU A 310 10.000 -19.181 -4.759 1.00 25.00 H new ATOM 0 HB2 GLU A 310 11.735 -17.308 -4.433 1.00 25.00 H new ATOM 0 HB3 GLU A 310 12.620 -18.413 -3.400 1.00 25.00 H new ATOM 0 HG2 GLU A 310 12.828 -19.981 -5.352 1.00 25.00 H new ATOM 0 HG3 GLU A 310 12.068 -18.765 -6.359 1.00 25.00 H new ATOM 240 N ILE A 311 11.065 -20.560 -2.025 1.00 25.00 N ATOM 241 CA ILE A 311 11.284 -21.845 -1.381 1.00 25.00 C ATOM 242 C ILE A 311 9.947 -22.492 -0.994 1.00 25.00 C ATOM 243 O ILE A 311 9.802 -23.705 -1.048 1.00 25.00 O ATOM 244 CB ILE A 311 12.173 -21.672 -0.103 1.00 25.00 C ATOM 245 CG1 ILE A 311 13.488 -20.932 -0.451 1.00 25.00 C ATOM 246 CG2 ILE A 311 12.478 -23.043 0.561 1.00 25.00 C ATOM 247 CD1 ILE A 311 14.411 -21.639 -1.485 1.00 25.00 C ATOM 0 H ILE A 311 11.027 -19.767 -1.385 1.00 25.00 H new ATOM 0 HA ILE A 311 11.799 -22.494 -2.089 1.00 25.00 H new ATOM 0 HB ILE A 311 11.614 -21.070 0.614 1.00 25.00 H new ATOM 0 HG12 ILE A 311 13.236 -19.943 -0.834 1.00 25.00 H new ATOM 0 HG13 ILE A 311 14.053 -20.783 0.469 1.00 25.00 H new ATOM 0 HG21 ILE A 311 13.097 -22.889 1.445 1.00 25.00 H new ATOM 0 HG22 ILE A 311 11.543 -23.523 0.851 1.00 25.00 H new ATOM 0 HG23 ILE A 311 13.008 -23.680 -0.147 1.00 25.00 H new ATOM 0 HD11 ILE A 311 15.301 -21.033 -1.653 1.00 25.00 H new ATOM 0 HD12 ILE A 311 14.705 -22.616 -1.102 1.00 25.00 H new ATOM 0 HD13 ILE A 311 13.875 -21.764 -2.426 1.00 25.00 H new ATOM 259 N LYS A 312 9.000 -21.694 -0.505 1.00 25.00 N ATOM 260 CA LYS A 312 7.744 -22.231 0.015 1.00 25.00 C ATOM 261 C LYS A 312 6.657 -22.523 -0.997 1.00 25.00 C ATOM 262 O LYS A 312 6.130 -23.612 -1.033 1.00 25.00 O ATOM 263 CB LYS A 312 7.214 -21.324 1.114 1.00 25.00 C ATOM 264 CG LYS A 312 7.267 -22.016 2.447 1.00 25.00 C ATOM 265 CD LYS A 312 7.138 -21.043 3.589 1.00 25.00 C ATOM 266 CE LYS A 312 6.988 -21.799 4.911 1.00 25.00 C ATOM 267 NZ LYS A 312 8.113 -22.781 5.136 1.00 25.00 N ATOM 0 H LYS A 312 9.077 -20.678 -0.458 1.00 25.00 H new ATOM 0 HA LYS A 312 8.009 -23.216 0.400 1.00 25.00 H new ATOM 0 HB2 LYS A 312 7.803 -20.407 1.151 1.00 25.00 H new ATOM 0 HB3 LYS A 312 6.187 -21.035 0.890 1.00 25.00 H new ATOM 0 HG2 LYS A 312 6.466 -22.753 2.506 1.00 25.00 H new ATOM 0 HG3 LYS A 312 8.208 -22.559 2.537 1.00 25.00 H new ATOM 0 HD2 LYS A 312 8.016 -20.398 3.628 1.00 25.00 H new ATOM 0 HD3 LYS A 312 6.274 -20.397 3.431 1.00 25.00 H new ATOM 0 HE2 LYS A 312 6.960 -21.086 5.735 1.00 25.00 H new ATOM 0 HE3 LYS A 312 6.037 -22.331 4.918 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 8.097 -23.107 6.124 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 7.995 -23.596 4.501 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 9.023 -22.318 4.939 1.00 25.00 H new ATOM 281 N GLU A 313 6.286 -21.516 -1.767 1.00 25.00 N ATOM 282 CA GLU A 313 5.156 -21.623 -2.684 1.00 25.00 C ATOM 283 C GLU A 313 5.553 -22.451 -3.901 1.00 25.00 C ATOM 284 O GLU A 313 4.797 -23.276 -4.388 1.00 25.00 O ATOM 285 CB GLU A 313 4.685 -20.239 -3.055 1.00 25.00 C ATOM 286 CG GLU A 313 3.692 -19.678 -1.980 1.00 25.00 C ATOM 287 CD GLU A 313 3.471 -18.159 -2.040 1.00 25.00 C ATOM 288 OE1 GLU A 313 3.164 -17.619 -3.124 1.00 25.00 O ATOM 289 OE2 GLU A 313 3.692 -17.489 -0.991 1.00 25.00 O ATOM 0 H GLU A 313 6.751 -20.608 -1.778 1.00 25.00 H new ATOM 0 HA GLU A 313 4.324 -22.139 -2.205 1.00 25.00 H new ATOM 0 HB2 GLU A 313 5.542 -19.572 -3.147 1.00 25.00 H new ATOM 0 HB3 GLU A 313 4.196 -20.266 -4.029 1.00 25.00 H new ATOM 0 HG2 GLU A 313 2.730 -20.176 -2.099 1.00 25.00 H new ATOM 0 HG3 GLU A 313 4.065 -19.938 -0.990 1.00 25.00 H new ATOM 296 N LEU A 314 6.803 -22.307 -4.320 1.00 25.00 N ATOM 297 CA LEU A 314 7.348 -23.157 -5.380 1.00 25.00 C ATOM 298 C LEU A 314 7.593 -24.549 -4.790 1.00 25.00 C ATOM 299 O LEU A 314 7.603 -25.554 -5.492 1.00 25.00 O ATOM 300 CB LEU A 314 8.660 -22.563 -5.908 1.00 25.00 C ATOM 301 CG LEU A 314 8.910 -22.547 -7.428 1.00 25.00 C ATOM 302 CD1 LEU A 314 8.983 -23.957 -8.011 1.00 25.00 C ATOM 303 CD2 LEU A 314 7.837 -21.733 -8.162 1.00 25.00 C ATOM 0 H LEU A 314 7.457 -21.618 -3.949 1.00 25.00 H new ATOM 0 HA LEU A 314 6.648 -23.221 -6.213 1.00 25.00 H new ATOM 0 HB2 LEU A 314 8.723 -21.534 -5.553 1.00 25.00 H new ATOM 0 HB3 LEU A 314 9.480 -23.111 -5.445 1.00 25.00 H new ATOM 0 HG LEU A 314 9.878 -22.068 -7.578 1.00 25.00 H new ATOM 0 HD11 LEU A 314 9.160 -23.898 -9.085 1.00 25.00 H new ATOM 0 HD12 LEU A 314 9.798 -24.504 -7.538 1.00 25.00 H new ATOM 0 HD13 LEU A 314 8.042 -24.476 -7.827 1.00 25.00 H new ATOM 0 HD21 LEU A 314 8.043 -21.742 -9.232 1.00 25.00 H new ATOM 0 HD22 LEU A 314 6.857 -22.173 -7.977 1.00 25.00 H new ATOM 0 HD23 LEU A 314 7.848 -20.705 -7.799 1.00 25.00 H new ATOM 315 N GLY A 315 7.760 -24.590 -3.477 1.00 25.00 N ATOM 316 CA GLY A 315 7.969 -25.842 -2.773 1.00 25.00 C ATOM 317 C GLY A 315 6.747 -26.738 -2.787 1.00 25.00 C ATOM 318 O GLY A 315 6.886 -27.949 -2.693 1.00 25.00 O ATOM 0 H GLY A 315 7.754 -23.765 -2.877 1.00 25.00 H new ATOM 0 HA2 GLY A 315 8.807 -26.372 -3.226 1.00 25.00 H new ATOM 0 HA3 GLY A 315 8.246 -25.630 -1.740 1.00 25.00 H new ATOM 322 N GLU A 316 5.559 -26.165 -2.934 1.00 25.00 N ATOM 323 CA GLU A 316 4.340 -26.971 -3.002 1.00 25.00 C ATOM 324 C GLU A 316 4.363 -27.763 -4.299 1.00 25.00 C ATOM 325 O GLU A 316 3.994 -28.927 -4.345 1.00 25.00 O ATOM 326 CB GLU A 316 3.087 -26.088 -2.968 1.00 25.00 C ATOM 327 CG GLU A 316 3.109 -25.070 -1.851 1.00 25.00 C ATOM 328 CD GLU A 316 1.752 -24.428 -1.601 1.00 25.00 C ATOM 329 OE1 GLU A 316 1.137 -23.914 -2.558 1.00 25.00 O ATOM 330 OE2 GLU A 316 1.326 -24.394 -0.422 1.00 25.00 O ATOM 0 H GLU A 316 5.411 -25.159 -3.008 1.00 25.00 H new ATOM 0 HA GLU A 316 4.306 -27.637 -2.140 1.00 25.00 H new ATOM 0 HB2 GLU A 316 2.989 -25.570 -3.922 1.00 25.00 H new ATOM 0 HB3 GLU A 316 2.207 -26.721 -2.857 1.00 25.00 H new ATOM 0 HG2 GLU A 316 3.450 -25.552 -0.935 1.00 25.00 H new ATOM 0 HG3 GLU A 316 3.834 -24.292 -2.091 1.00 25.00 H new ATOM 337 N LEU A 317 4.856 -27.123 -5.348 1.00 25.00 N ATOM 338 CA LEU A 317 4.928 -27.757 -6.660 1.00 25.00 C ATOM 339 C LEU A 317 6.045 -28.793 -6.637 1.00 25.00 C ATOM 340 O LEU A 317 5.977 -29.822 -7.290 1.00 25.00 O ATOM 341 CB LEU A 317 5.205 -26.717 -7.757 1.00 25.00 C ATOM 342 CG LEU A 317 4.611 -25.300 -7.608 1.00 25.00 C ATOM 343 CD1 LEU A 317 4.912 -24.508 -8.882 1.00 25.00 C ATOM 344 CD2 LEU A 317 3.104 -25.280 -7.339 1.00 25.00 C ATOM 0 H LEU A 317 5.212 -26.168 -5.319 1.00 25.00 H new ATOM 0 HA LEU A 317 3.973 -28.234 -6.882 1.00 25.00 H new ATOM 0 HB2 LEU A 317 6.286 -26.613 -7.847 1.00 25.00 H new ATOM 0 HB3 LEU A 317 4.844 -27.128 -8.700 1.00 25.00 H new ATOM 0 HG LEU A 317 5.079 -24.850 -6.732 1.00 25.00 H new ATOM 0 HD11 LEU A 317 4.498 -23.504 -8.792 1.00 25.00 H new ATOM 0 HD12 LEU A 317 5.991 -24.445 -9.025 1.00 25.00 H new ATOM 0 HD13 LEU A 317 4.462 -25.011 -9.738 1.00 25.00 H new ATOM 0 HD21 LEU A 317 2.764 -24.248 -7.247 1.00 25.00 H new ATOM 0 HD22 LEU A 317 2.581 -25.762 -8.165 1.00 25.00 H new ATOM 0 HD23 LEU A 317 2.892 -25.815 -6.413 1.00 25.00 H new ATOM 356 N ARG A 318 7.074 -28.508 -5.848 1.00 25.00 N ATOM 357 CA ARG A 318 8.225 -29.407 -5.698 1.00 25.00 C ATOM 358 C ARG A 318 7.877 -30.646 -4.873 1.00 25.00 C ATOM 359 O ARG A 318 8.580 -31.648 -4.927 1.00 25.00 O ATOM 360 CB ARG A 318 9.431 -28.654 -5.110 1.00 25.00 C ATOM 361 CG ARG A 318 10.769 -29.413 -5.219 1.00 25.00 C ATOM 362 CD ARG A 318 11.181 -29.658 -6.675 1.00 25.00 C ATOM 363 NE ARG A 318 12.176 -30.736 -6.779 1.00 25.00 N ATOM 364 CZ ARG A 318 12.540 -31.329 -7.913 1.00 25.00 C ATOM 365 NH1 ARG A 318 12.062 -30.967 -9.079 1.00 25.00 N ATOM 366 NH2 ARG A 318 13.403 -32.305 -7.871 1.00 25.00 N ATOM 0 H ARG A 318 7.140 -27.654 -5.295 1.00 25.00 H new ATOM 0 HA ARG A 318 8.501 -29.760 -6.692 1.00 25.00 H new ATOM 0 HB2 ARG A 318 9.529 -27.695 -5.619 1.00 25.00 H new ATOM 0 HB3 ARG A 318 9.233 -28.439 -4.060 1.00 25.00 H new ATOM 0 HG2 ARG A 318 11.549 -28.844 -4.714 1.00 25.00 H new ATOM 0 HG3 ARG A 318 10.685 -30.369 -4.701 1.00 25.00 H new ATOM 0 HD2 ARG A 318 10.301 -29.915 -7.265 1.00 25.00 H new ATOM 0 HD3 ARG A 318 11.591 -28.741 -7.098 1.00 25.00 H new ATOM 0 HE ARG A 318 12.620 -31.053 -5.917 1.00 25.00 H new ATOM 0 HH11 ARG A 318 11.386 -30.206 -9.139 1.00 25.00 H new ATOM 0 HH12 ARG A 318 12.366 -31.447 -9.926 1.00 25.00 H new ATOM 0 HH21 ARG A 318 13.790 -32.605 -6.976 1.00 25.00 H new ATOM 0 HH22 ARG A 318 13.691 -32.769 -8.733 1.00 25.00 H new ATOM 380 N LYS A 319 6.800 -30.575 -4.100 1.00 25.00 N ATOM 381 CA LYS A 319 6.315 -31.745 -3.361 1.00 25.00 C ATOM 382 C LYS A 319 5.930 -32.820 -4.386 1.00 25.00 C ATOM 383 O LYS A 319 6.064 -34.010 -4.117 1.00 25.00 O ATOM 384 CB LYS A 319 5.116 -31.356 -2.485 1.00 25.00 C ATOM 385 CG LYS A 319 4.715 -32.411 -1.444 1.00 25.00 C ATOM 386 CD LYS A 319 3.255 -32.838 -1.607 1.00 25.00 C ATOM 387 CE LYS A 319 3.091 -33.734 -2.828 1.00 25.00 C ATOM 388 NZ LYS A 319 1.679 -34.016 -3.181 1.00 25.00 N ATOM 0 H LYS A 319 6.246 -29.729 -3.966 1.00 25.00 H new ATOM 0 HA LYS A 319 7.089 -32.132 -2.698 1.00 25.00 H new ATOM 0 HB2 LYS A 319 5.348 -30.425 -1.968 1.00 25.00 H new ATOM 0 HB3 LYS A 319 4.260 -31.158 -3.131 1.00 25.00 H new ATOM 0 HG2 LYS A 319 5.362 -33.283 -1.541 1.00 25.00 H new ATOM 0 HG3 LYS A 319 4.868 -32.010 -0.442 1.00 25.00 H new ATOM 0 HD2 LYS A 319 2.924 -33.367 -0.714 1.00 25.00 H new ATOM 0 HD3 LYS A 319 2.622 -31.957 -1.708 1.00 25.00 H new ATOM 0 HE2 LYS A 319 3.581 -33.263 -3.680 1.00 25.00 H new ATOM 0 HE3 LYS A 319 3.605 -34.678 -2.646 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 1.636 -34.438 -4.131 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 1.274 -34.678 -2.489 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 1.135 -33.130 -3.171 1.00 25.00 H new ATOM 402 N GLU A 320 5.526 -32.347 -5.566 1.00 25.00 N ATOM 403 CA GLU A 320 5.247 -33.153 -6.771 1.00 25.00 C ATOM 404 C GLU A 320 4.079 -34.172 -6.695 1.00 25.00 C ATOM 405 O GLU A 320 3.761 -34.715 -5.638 1.00 25.00 O ATOM 406 CB GLU A 320 6.543 -33.843 -7.256 1.00 25.00 C ATOM 407 CG GLU A 320 7.503 -32.878 -7.967 1.00 25.00 C ATOM 408 CD GLU A 320 8.846 -33.516 -8.319 1.00 25.00 C ATOM 409 OE1 GLU A 320 8.865 -34.677 -8.784 1.00 25.00 O ATOM 410 OE2 GLU A 320 9.888 -32.825 -8.186 1.00 25.00 O ATOM 0 H GLU A 320 5.376 -31.350 -5.722 1.00 25.00 H new ATOM 0 HA GLU A 320 4.887 -32.422 -7.495 1.00 25.00 H new ATOM 0 HB2 GLU A 320 7.052 -34.291 -6.402 1.00 25.00 H new ATOM 0 HB3 GLU A 320 6.284 -34.656 -7.935 1.00 25.00 H new ATOM 0 HG2 GLU A 320 7.031 -32.513 -8.879 1.00 25.00 H new ATOM 0 HG3 GLU A 320 7.676 -32.012 -7.329 1.00 25.00 H new ATOM 417 N PRO A 321 3.420 -34.458 -7.841 1.00 25.00 N ATOM 418 CA PRO A 321 3.626 -33.936 -9.203 1.00 25.00 C ATOM 419 C PRO A 321 3.180 -32.477 -9.409 1.00 25.00 C ATOM 420 O PRO A 321 4.006 -31.617 -9.658 1.00 25.00 O ATOM 421 CB PRO A 321 2.819 -34.912 -10.068 1.00 25.00 C ATOM 422 CG PRO A 321 1.729 -35.401 -9.176 1.00 25.00 C ATOM 423 CD PRO A 321 2.330 -35.454 -7.795 1.00 25.00 C ATOM 0 HA PRO A 321 4.686 -33.888 -9.454 1.00 25.00 H new ATOM 0 HB2 PRO A 321 2.415 -34.417 -10.951 1.00 25.00 H new ATOM 0 HB3 PRO A 321 3.441 -35.735 -10.420 1.00 25.00 H new ATOM 0 HG2 PRO A 321 0.869 -34.732 -9.204 1.00 25.00 H new ATOM 0 HG3 PRO A 321 1.378 -36.384 -9.489 1.00 25.00 H new ATOM 0 HD2 PRO A 321 1.594 -35.206 -7.030 1.00 25.00 H new ATOM 0 HD3 PRO A 321 2.708 -36.449 -7.562 1.00 25.00 H new ATOM 431 N SER A 322 1.883 -32.206 -9.349 1.00 25.00 N ATOM 432 CA SER A 322 1.377 -30.840 -9.495 1.00 25.00 C ATOM 433 C SER A 322 1.455 -30.059 -8.188 1.00 25.00 C ATOM 434 O SER A 322 1.836 -28.893 -8.167 1.00 25.00 O ATOM 435 CB SER A 322 -0.074 -30.877 -9.967 1.00 25.00 C ATOM 436 OG SER A 322 -0.192 -31.691 -11.124 1.00 25.00 O ATOM 0 H SER A 322 1.160 -32.910 -9.201 1.00 25.00 H new ATOM 0 HA SER A 322 2.005 -30.335 -10.229 1.00 25.00 H new ATOM 0 HB2 SER A 322 -0.712 -31.265 -9.173 1.00 25.00 H new ATOM 0 HB3 SER A 322 -0.418 -29.867 -10.188 1.00 25.00 H new ATOM 0 HG SER A 322 -1.127 -31.709 -11.417 1.00 25.00 H new ATOM 442 N LEU A 323 1.019 -30.726 -7.125 1.00 25.00 N ATOM 443 CA LEU A 323 0.908 -30.183 -5.771 1.00 25.00 C ATOM 444 C LEU A 323 0.887 -31.433 -4.917 1.00 25.00 C ATOM 445 O LEU A 323 0.747 -32.517 -5.540 1.00 25.00 O ATOM 446 CB LEU A 323 -0.414 -29.415 -5.562 1.00 25.00 C ATOM 447 CG LEU A 323 -0.564 -28.006 -6.154 1.00 25.00 C ATOM 448 CD1 LEU A 323 -1.991 -27.513 -5.933 1.00 25.00 C ATOM 449 CD2 LEU A 323 0.419 -27.042 -5.512 1.00 25.00 C ATOM 450 OXT LEU A 323 0.936 -31.352 -3.676 1.00 25.00 O ATOM 0 H LEU A 323 0.720 -31.700 -7.183 1.00 25.00 H new ATOM 0 HA LEU A 323 1.708 -29.479 -5.543 1.00 25.00 H new ATOM 0 HB2 LEU A 323 -1.218 -30.029 -5.969 1.00 25.00 H new ATOM 0 HB3 LEU A 323 -0.583 -29.339 -4.488 1.00 25.00 H new ATOM 0 HG LEU A 323 -0.351 -28.051 -7.222 1.00 25.00 H new ATOM 0 HD11 LEU A 323 -2.099 -26.513 -6.353 1.00 25.00 H new ATOM 0 HD12 LEU A 323 -2.690 -28.190 -6.424 1.00 25.00 H new ATOM 0 HD13 LEU A 323 -2.204 -27.483 -4.864 1.00 25.00 H new ATOM 0 HD21 LEU A 323 0.294 -26.051 -5.948 1.00 25.00 H new ATOM 0 HD22 LEU A 323 0.233 -26.993 -4.439 1.00 25.00 H new ATOM 0 HD23 LEU A 323 1.437 -27.390 -5.688 1.00 25.00 H new TER 462 LEU A 323