USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=6 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 -30:sc= 0.111 USER MOD Single : A 299 ASN : amide:sc= -0.0111 K(o=-0.011,f=-1.4!) 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+ -161:sc= 0.755 (180deg=0.0735) USER MOD Single : A 308 LYS NZ :NH3+ -171:sc=-0.000373 (180deg=-0.0959) USER MOD Single : A 312 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 319 LYS NZ :NH3+ 167:sc= 1.82 (180deg=1.58) USER MOD Single : A 322 SER OG : rot 180:sc= 0.0954 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 15.149 0.619 3.855 1.00 25.00 N ATOM 2 CA THR A 298 15.828 0.187 2.600 1.00 25.00 C ATOM 3 C THR A 298 15.024 -0.902 1.905 1.00 25.00 C ATOM 4 O THR A 298 14.176 -1.539 2.526 1.00 25.00 O ATOM 5 CB THR A 298 17.239 -0.358 2.914 1.00 25.00 C ATOM 6 OG1 THR A 298 17.133 -1.445 3.833 1.00 25.00 O ATOM 7 CG2 THR A 298 18.128 0.709 3.534 1.00 25.00 C ATOM 0 HA THR A 298 15.906 1.054 1.945 1.00 25.00 H new ATOM 0 HB THR A 298 17.686 -0.682 1.974 1.00 25.00 H new ATOM 0 HG1 THR A 298 16.353 -1.310 4.411 1.00 25.00 H new ATOM 0 HG21 THR A 298 19.112 0.288 3.741 1.00 25.00 H new ATOM 0 HG22 THR A 298 18.229 1.545 2.842 1.00 25.00 H new ATOM 0 HG23 THR A 298 17.681 1.060 4.464 1.00 25.00 H new ATOM 17 N ASN A 299 15.287 -1.117 0.621 1.00 25.00 N ATOM 18 CA ASN A 299 14.514 -2.069 -0.198 1.00 25.00 C ATOM 19 C ASN A 299 14.598 -3.526 0.258 1.00 25.00 C ATOM 20 O ASN A 299 13.707 -4.315 -0.044 1.00 25.00 O ATOM 21 CB ASN A 299 14.943 -1.974 -1.670 1.00 25.00 C ATOM 22 CG ASN A 299 14.505 -0.680 -2.316 1.00 25.00 C ATOM 23 OD1 ASN A 299 13.764 0.087 -1.726 1.00 25.00 O ATOM 24 ND2 ASN A 299 14.966 -0.429 -3.507 1.00 25.00 N ATOM 0 H ASN A 299 16.035 -0.645 0.113 1.00 25.00 H new ATOM 0 HA ASN A 299 13.473 -1.771 -0.071 1.00 25.00 H new ATOM 0 HB2 ASN A 299 16.028 -2.061 -1.736 1.00 25.00 H new ATOM 0 HB3 ASN A 299 14.522 -2.814 -2.223 1.00 25.00 H new ATOM 0 HD21 ASN A 299 14.709 0.437 -3.981 1.00 25.00 H new ATOM 0 HD22 ASN A 299 15.584 -1.098 -3.966 1.00 25.00 H new ATOM 31 N ARG A 300 15.652 -3.875 0.994 1.00 25.00 N ATOM 32 CA ARG A 300 15.857 -5.256 1.471 1.00 25.00 C ATOM 33 C ARG A 300 14.635 -5.845 2.191 1.00 25.00 C ATOM 34 O ARG A 300 14.399 -7.045 2.118 1.00 25.00 O ATOM 35 CB ARG A 300 17.068 -5.322 2.421 1.00 25.00 C ATOM 36 CG ARG A 300 18.423 -4.986 1.776 1.00 25.00 C ATOM 37 CD ARG A 300 19.570 -5.173 2.790 1.00 25.00 C ATOM 38 NE ARG A 300 20.892 -4.829 2.228 1.00 25.00 N ATOM 39 CZ ARG A 300 22.048 -4.889 2.889 1.00 25.00 C ATOM 40 NH1 ARG A 300 22.125 -5.270 4.141 1.00 25.00 N ATOM 41 NH2 ARG A 300 23.151 -4.556 2.276 1.00 25.00 N ATOM 0 H ARG A 300 16.384 -3.223 1.278 1.00 25.00 H new ATOM 0 HA ARG A 300 16.031 -5.854 0.577 1.00 25.00 H new ATOM 0 HB2 ARG A 300 16.898 -4.635 3.250 1.00 25.00 H new ATOM 0 HB3 ARG A 300 17.124 -6.325 2.844 1.00 25.00 H new ATOM 0 HG2 ARG A 300 18.588 -5.627 0.910 1.00 25.00 H new ATOM 0 HG3 ARG A 300 18.414 -3.958 1.414 1.00 25.00 H new ATOM 0 HD2 ARG A 300 19.380 -4.552 3.666 1.00 25.00 H new ATOM 0 HD3 ARG A 300 19.583 -6.208 3.130 1.00 25.00 H new ATOM 0 HE ARG A 300 20.923 -4.521 1.256 1.00 25.00 H new ATOM 0 HH11 ARG A 300 21.280 -5.535 4.646 1.00 25.00 H new ATOM 0 HH12 ARG A 300 23.030 -5.302 4.610 1.00 25.00 H new ATOM 0 HH21 ARG A 300 23.122 -4.254 1.302 1.00 25.00 H new ATOM 0 HH22 ARG A 300 24.042 -4.598 2.771 1.00 25.00 H new ATOM 55 N ARG A 301 13.842 -5.005 2.851 1.00 25.00 N ATOM 56 CA ARG A 301 12.636 -5.482 3.547 1.00 25.00 C ATOM 57 C ARG A 301 11.640 -6.134 2.585 1.00 25.00 C ATOM 58 O ARG A 301 11.047 -7.150 2.909 1.00 25.00 O ATOM 59 CB ARG A 301 11.939 -4.323 4.277 1.00 25.00 C ATOM 60 CG ARG A 301 12.662 -3.810 5.535 1.00 25.00 C ATOM 61 CD ARG A 301 12.484 -4.762 6.728 1.00 25.00 C ATOM 62 NE ARG A 301 12.999 -4.175 7.981 1.00 25.00 N ATOM 63 CZ ARG A 301 12.958 -4.755 9.179 1.00 25.00 C ATOM 64 NH1 ARG A 301 12.449 -5.948 9.364 1.00 25.00 N ATOM 65 NH2 ARG A 301 13.441 -4.119 10.211 1.00 25.00 N ATOM 0 H ARG A 301 14.004 -4.001 2.922 1.00 25.00 H new ATOM 0 HA ARG A 301 12.964 -6.232 4.267 1.00 25.00 H new ATOM 0 HB2 ARG A 301 11.824 -3.493 3.580 1.00 25.00 H new ATOM 0 HB3 ARG A 301 10.936 -4.644 4.559 1.00 25.00 H new ATOM 0 HG2 ARG A 301 13.724 -3.692 5.320 1.00 25.00 H new ATOM 0 HG3 ARG A 301 12.278 -2.824 5.797 1.00 25.00 H new ATOM 0 HD2 ARG A 301 11.427 -5.002 6.847 1.00 25.00 H new ATOM 0 HD3 ARG A 301 13.003 -5.699 6.526 1.00 25.00 H new ATOM 0 HE ARG A 301 13.421 -3.248 7.924 1.00 25.00 H new ATOM 0 HH11 ARG A 301 12.065 -6.467 8.574 1.00 25.00 H new ATOM 0 HH12 ARG A 301 12.436 -6.358 10.298 1.00 25.00 H new ATOM 0 HH21 ARG A 301 13.844 -3.189 10.094 1.00 25.00 H new ATOM 0 HH22 ARG A 301 13.416 -4.552 11.134 1.00 25.00 H new ATOM 79 N LYS A 302 11.469 -5.558 1.399 1.00 25.00 N ATOM 80 CA LYS A 302 10.544 -6.120 0.405 1.00 25.00 C ATOM 81 C LYS A 302 11.121 -7.397 -0.165 1.00 25.00 C ATOM 82 O LYS A 302 10.438 -8.408 -0.240 1.00 25.00 O ATOM 83 CB LYS A 302 10.282 -5.119 -0.728 1.00 25.00 C ATOM 84 CG LYS A 302 9.472 -3.897 -0.296 1.00 25.00 C ATOM 85 CD LYS A 302 9.100 -3.032 -1.502 1.00 25.00 C ATOM 86 CE LYS A 302 8.226 -1.838 -1.084 1.00 25.00 C ATOM 87 NZ LYS A 302 7.754 -1.030 -2.273 1.00 25.00 N ATOM 0 H LYS A 302 11.951 -4.711 1.099 1.00 25.00 H new ATOM 0 HA LYS A 302 9.597 -6.335 0.900 1.00 25.00 H new ATOM 0 HB2 LYS A 302 11.237 -4.785 -1.134 1.00 25.00 H new ATOM 0 HB3 LYS A 302 9.753 -5.627 -1.534 1.00 25.00 H new ATOM 0 HG2 LYS A 302 8.567 -4.220 0.218 1.00 25.00 H new ATOM 0 HG3 LYS A 302 10.049 -3.307 0.415 1.00 25.00 H new ATOM 0 HD2 LYS A 302 10.007 -2.670 -1.986 1.00 25.00 H new ATOM 0 HD3 LYS A 302 8.567 -3.637 -2.236 1.00 25.00 H new ATOM 0 HE2 LYS A 302 7.362 -2.200 -0.527 1.00 25.00 H new ATOM 0 HE3 LYS A 302 8.792 -1.194 -0.411 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 7.169 -0.236 -1.943 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 8.577 -0.661 -2.791 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 7.191 -1.636 -2.903 1.00 25.00 H new HETATM 101 N SEP A 303 12.392 -7.353 -0.528 1.00 25.00 N HETATM 102 CA SEP A 303 13.072 -8.509 -1.107 1.00 25.00 C HETATM 103 CB SEP A 303 14.539 -8.169 -1.306 1.00 25.00 C HETATM 104 OG SEP A 303 14.673 -6.914 -1.955 1.00 25.00 O HETATM 105 C SEP A 303 12.975 -9.749 -0.227 1.00 25.00 C HETATM 106 O SEP A 303 12.830 -10.861 -0.726 1.00 25.00 O HETATM 107 P SEP A 303 14.577 -7.149 -3.534 1.00 25.00 P HETATM 108 O1P SEP A 303 13.331 -7.722 -3.847 1.00 0.00 O HETATM 109 O2P SEP A 303 14.707 -5.917 -4.199 1.00 0.00 O HETATM 110 O3P SEP A 303 15.608 -8.014 -3.942 1.00 0.00 O HETATM 0 HB3 SEP A 303 15.047 -8.143 -0.342 1.00 25.00 H new HETATM 0 HB2 SEP A 303 15.022 -8.946 -1.899 1.00 25.00 H new HETATM 0 HA SEP A 303 12.582 -8.735 -2.054 1.00 25.00 H new HETATM 0 H SEP A 303 12.915 -6.501 -0.328 1.00 25.00 H new ATOM 115 N GLY A 304 13.033 -9.550 1.084 1.00 25.00 N ATOM 116 CA GLY A 304 12.977 -10.662 2.019 1.00 25.00 C ATOM 117 C GLY A 304 11.698 -11.476 1.948 1.00 25.00 C ATOM 118 O GLY A 304 11.723 -12.672 2.229 1.00 25.00 O ATOM 0 H GLY A 304 13.118 -8.632 1.521 1.00 25.00 H new ATOM 0 HA2 GLY A 304 13.824 -11.322 1.832 1.00 25.00 H new ATOM 0 HA3 GLY A 304 13.092 -10.276 3.032 1.00 25.00 H new ATOM 122 N LYS A 305 10.589 -10.864 1.547 1.00 25.00 N ATOM 123 CA LYS A 305 9.330 -11.610 1.414 1.00 25.00 C ATOM 124 C LYS A 305 9.452 -12.568 0.247 1.00 25.00 C ATOM 125 O LYS A 305 9.274 -13.767 0.392 1.00 25.00 O ATOM 126 CB LYS A 305 8.129 -10.673 1.171 1.00 25.00 C ATOM 127 CG LYS A 305 6.813 -11.429 0.841 1.00 25.00 C ATOM 128 CD LYS A 305 5.672 -10.476 0.491 1.00 25.00 C ATOM 129 CE LYS A 305 4.490 -11.221 -0.171 1.00 25.00 C ATOM 130 NZ LYS A 305 3.811 -12.232 0.726 1.00 25.00 N ATOM 0 H LYS A 305 10.529 -9.873 1.311 1.00 25.00 H new ATOM 0 HA LYS A 305 9.153 -12.147 2.346 1.00 25.00 H new ATOM 0 HB2 LYS A 305 7.973 -10.057 2.057 1.00 25.00 H new ATOM 0 HB3 LYS A 305 8.366 -9.996 0.350 1.00 25.00 H new ATOM 0 HG2 LYS A 305 6.986 -12.108 0.006 1.00 25.00 H new ATOM 0 HG3 LYS A 305 6.524 -12.041 1.695 1.00 25.00 H new ATOM 0 HD2 LYS A 305 5.326 -9.974 1.395 1.00 25.00 H new ATOM 0 HD3 LYS A 305 6.038 -9.702 -0.183 1.00 25.00 H new ATOM 0 HE2 LYS A 305 3.752 -10.489 -0.498 1.00 25.00 H new ATOM 0 HE3 LYS A 305 4.851 -11.730 -1.065 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 3.031 -12.687 0.209 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 4.500 -12.954 1.019 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 3.434 -11.751 1.568 1.00 25.00 H new ATOM 144 N TYR A 306 9.721 -12.018 -0.922 1.00 25.00 N ATOM 145 CA TYR A 306 9.707 -12.793 -2.154 1.00 25.00 C ATOM 146 C TYR A 306 10.782 -13.850 -2.189 1.00 25.00 C ATOM 147 O TYR A 306 10.563 -14.934 -2.686 1.00 25.00 O ATOM 148 CB TYR A 306 9.861 -11.851 -3.331 1.00 25.00 C ATOM 149 CG TYR A 306 8.900 -10.700 -3.229 1.00 25.00 C ATOM 150 CD1 TYR A 306 7.515 -10.898 -3.416 1.00 25.00 C ATOM 151 CD2 TYR A 306 9.362 -9.408 -2.913 1.00 25.00 C ATOM 152 CE1 TYR A 306 6.607 -9.814 -3.309 1.00 25.00 C ATOM 153 CE2 TYR A 306 8.453 -8.320 -2.809 1.00 25.00 C ATOM 154 CZ TYR A 306 7.086 -8.536 -3.012 1.00 25.00 C ATOM 155 OH TYR A 306 6.204 -7.493 -2.908 1.00 25.00 O ATOM 0 H TYR A 306 9.953 -11.033 -1.047 1.00 25.00 H new ATOM 0 HA TYR A 306 8.753 -13.318 -2.208 1.00 25.00 H new ATOM 0 HB2 TYR A 306 10.883 -11.474 -3.368 1.00 25.00 H new ATOM 0 HB3 TYR A 306 9.687 -12.393 -4.260 1.00 25.00 H new ATOM 0 HD1 TYR A 306 7.143 -11.886 -3.643 1.00 25.00 H new ATOM 0 HD2 TYR A 306 10.416 -9.242 -2.748 1.00 25.00 H new ATOM 0 HE1 TYR A 306 5.549 -9.976 -3.457 1.00 25.00 H new ATOM 0 HE2 TYR A 306 8.816 -7.330 -2.574 1.00 25.00 H new ATOM 0 HH TYR A 306 6.693 -6.671 -2.696 1.00 25.00 H new ATOM 165 N LYS A 307 11.931 -13.561 -1.601 1.00 25.00 N ATOM 166 CA LYS A 307 13.002 -14.540 -1.538 1.00 25.00 C ATOM 167 C LYS A 307 12.585 -15.790 -0.764 1.00 25.00 C ATOM 168 O LYS A 307 13.009 -16.889 -1.091 1.00 25.00 O ATOM 169 CB LYS A 307 14.232 -13.891 -0.908 1.00 25.00 C ATOM 170 CG LYS A 307 15.549 -14.655 -1.137 1.00 25.00 C ATOM 171 CD LYS A 307 16.154 -14.396 -2.534 1.00 25.00 C ATOM 172 CE LYS A 307 15.694 -15.385 -3.628 1.00 25.00 C ATOM 173 NZ LYS A 307 15.911 -16.841 -3.315 1.00 25.00 N ATOM 0 H LYS A 307 12.145 -12.664 -1.164 1.00 25.00 H new ATOM 0 HA LYS A 307 13.239 -14.865 -2.551 1.00 25.00 H new ATOM 0 HB2 LYS A 307 14.339 -12.882 -1.307 1.00 25.00 H new ATOM 0 HB3 LYS A 307 14.066 -13.794 0.165 1.00 25.00 H new ATOM 0 HG2 LYS A 307 16.270 -14.364 -0.374 1.00 25.00 H new ATOM 0 HG3 LYS A 307 15.370 -15.723 -1.016 1.00 25.00 H new ATOM 0 HD2 LYS A 307 15.895 -13.384 -2.846 1.00 25.00 H new ATOM 0 HD3 LYS A 307 17.241 -14.438 -2.458 1.00 25.00 H new ATOM 0 HE2 LYS A 307 14.632 -15.225 -3.815 1.00 25.00 H new ATOM 0 HE3 LYS A 307 16.220 -15.147 -4.553 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 15.881 -17.394 -4.196 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 16.838 -16.964 -2.860 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 15.164 -17.173 -2.672 1.00 25.00 H new ATOM 187 N LYS A 308 11.738 -15.623 0.244 1.00 25.00 N ATOM 188 CA LYS A 308 11.200 -16.768 0.989 1.00 25.00 C ATOM 189 C LYS A 308 10.094 -17.458 0.208 1.00 25.00 C ATOM 190 O LYS A 308 9.971 -18.672 0.246 1.00 25.00 O ATOM 191 CB LYS A 308 10.663 -16.325 2.350 1.00 25.00 C ATOM 192 CG LYS A 308 11.761 -15.963 3.334 1.00 25.00 C ATOM 193 CD LYS A 308 11.171 -15.509 4.663 1.00 25.00 C ATOM 194 CE LYS A 308 12.267 -15.154 5.669 1.00 25.00 C ATOM 195 NZ LYS A 308 13.072 -16.366 6.069 1.00 25.00 N ATOM 0 H LYS A 308 11.407 -14.714 0.567 1.00 25.00 H new ATOM 0 HA LYS A 308 12.017 -17.474 1.139 1.00 25.00 H new ATOM 0 HB2 LYS A 308 10.008 -15.465 2.213 1.00 25.00 H new ATOM 0 HB3 LYS A 308 10.054 -17.125 2.772 1.00 25.00 H new ATOM 0 HG2 LYS A 308 12.410 -16.824 3.495 1.00 25.00 H new ATOM 0 HG3 LYS A 308 12.382 -15.170 2.917 1.00 25.00 H new ATOM 0 HD2 LYS A 308 10.530 -14.643 4.501 1.00 25.00 H new ATOM 0 HD3 LYS A 308 10.542 -16.299 5.072 1.00 25.00 H new ATOM 0 HE2 LYS A 308 12.929 -14.404 5.236 1.00 25.00 H new ATOM 0 HE3 LYS A 308 11.816 -14.708 6.556 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 13.701 -16.120 6.860 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 12.429 -17.129 6.363 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 13.642 -16.686 5.260 1.00 25.00 H new ATOM 209 N VAL A 309 9.290 -16.675 -0.494 1.00 25.00 N ATOM 210 CA VAL A 309 8.182 -17.218 -1.278 1.00 25.00 C ATOM 211 C VAL A 309 8.706 -18.029 -2.445 1.00 25.00 C ATOM 212 O VAL A 309 8.166 -19.053 -2.738 1.00 25.00 O ATOM 213 CB VAL A 309 7.236 -16.097 -1.772 1.00 25.00 C ATOM 214 CG1 VAL A 309 6.178 -16.634 -2.727 1.00 25.00 C ATOM 215 CG2 VAL A 309 6.544 -15.483 -0.592 1.00 25.00 C ATOM 0 H VAL A 309 9.381 -15.660 -0.540 1.00 25.00 H new ATOM 0 HA VAL A 309 7.604 -17.875 -0.629 1.00 25.00 H new ATOM 0 HB VAL A 309 7.839 -15.359 -2.302 1.00 25.00 H new ATOM 0 HG11 VAL A 309 5.533 -15.818 -3.052 1.00 25.00 H new ATOM 0 HG12 VAL A 309 6.664 -17.080 -3.595 1.00 25.00 H new ATOM 0 HG13 VAL A 309 5.579 -17.389 -2.219 1.00 25.00 H new ATOM 0 HG21 VAL A 309 5.876 -14.692 -0.933 1.00 25.00 H new ATOM 0 HG22 VAL A 309 5.966 -16.247 -0.071 1.00 25.00 H new ATOM 0 HG23 VAL A 309 7.286 -15.063 0.087 1.00 25.00 H new ATOM 225 N GLU A 310 9.814 -17.630 -3.040 1.00 25.00 N ATOM 226 CA GLU A 310 10.429 -18.403 -4.124 1.00 25.00 C ATOM 227 C GLU A 310 10.636 -19.866 -3.714 1.00 25.00 C ATOM 228 O GLU A 310 10.402 -20.786 -4.489 1.00 25.00 O ATOM 229 CB GLU A 310 11.778 -17.761 -4.456 1.00 25.00 C ATOM 230 CG GLU A 310 12.549 -18.408 -5.588 1.00 25.00 C ATOM 231 CD GLU A 310 13.943 -17.823 -5.681 1.00 25.00 C ATOM 232 OE1 GLU A 310 14.061 -16.604 -5.927 1.00 25.00 O ATOM 233 OE2 GLU A 310 14.915 -18.524 -5.317 1.00 25.00 O ATOM 0 H GLU A 310 10.314 -16.775 -2.797 1.00 25.00 H new ATOM 0 HA GLU A 310 9.772 -18.395 -4.993 1.00 25.00 H new ATOM 0 HB2 GLU A 310 11.610 -16.714 -4.707 1.00 25.00 H new ATOM 0 HB3 GLU A 310 12.399 -17.779 -3.560 1.00 25.00 H new ATOM 0 HG2 GLU A 310 12.610 -19.484 -5.426 1.00 25.00 H new ATOM 0 HG3 GLU A 310 12.021 -18.256 -6.529 1.00 25.00 H new ATOM 240 N ILE A 311 11.036 -20.071 -2.468 1.00 25.00 N ATOM 241 CA ILE A 311 11.285 -21.412 -1.949 1.00 25.00 C ATOM 242 C ILE A 311 9.959 -22.128 -1.660 1.00 25.00 C ATOM 243 O ILE A 311 9.876 -23.350 -1.715 1.00 25.00 O ATOM 244 CB ILE A 311 12.151 -21.335 -0.645 1.00 25.00 C ATOM 245 CG1 ILE A 311 13.448 -20.530 -0.904 1.00 25.00 C ATOM 246 CG2 ILE A 311 12.496 -22.750 -0.104 1.00 25.00 C ATOM 247 CD1 ILE A 311 14.400 -21.103 -1.993 1.00 25.00 C ATOM 0 H ILE A 311 11.196 -19.323 -1.793 1.00 25.00 H new ATOM 0 HA ILE A 311 11.831 -21.980 -2.702 1.00 25.00 H new ATOM 0 HB ILE A 311 11.560 -20.822 0.114 1.00 25.00 H new ATOM 0 HG12 ILE A 311 13.171 -19.515 -1.189 1.00 25.00 H new ATOM 0 HG13 ILE A 311 14.001 -20.459 0.033 1.00 25.00 H new ATOM 0 HG21 ILE A 311 13.097 -22.657 0.801 1.00 25.00 H new ATOM 0 HG22 ILE A 311 11.575 -23.286 0.126 1.00 25.00 H new ATOM 0 HG23 ILE A 311 13.058 -23.301 -0.858 1.00 25.00 H new ATOM 0 HD11 ILE A 311 15.274 -20.458 -2.088 1.00 25.00 H new ATOM 0 HD12 ILE A 311 14.718 -22.106 -1.707 1.00 25.00 H new ATOM 0 HD13 ILE A 311 13.876 -21.147 -2.948 1.00 25.00 H new ATOM 259 N LYS A 312 8.923 -21.365 -1.341 1.00 25.00 N ATOM 260 CA LYS A 312 7.628 -21.923 -1.005 1.00 25.00 C ATOM 261 C LYS A 312 6.829 -22.298 -2.221 1.00 25.00 C ATOM 262 O LYS A 312 6.318 -23.395 -2.305 1.00 25.00 O ATOM 263 CB LYS A 312 6.832 -20.895 -0.210 1.00 25.00 C ATOM 264 CG LYS A 312 5.881 -21.513 0.791 1.00 25.00 C ATOM 265 CD LYS A 312 6.559 -22.364 1.891 1.00 25.00 C ATOM 266 CE LYS A 312 5.573 -23.417 2.401 1.00 25.00 C ATOM 267 NZ LYS A 312 6.253 -24.494 3.197 1.00 25.00 N ATOM 0 H LYS A 312 8.960 -20.346 -1.309 1.00 25.00 H new ATOM 0 HA LYS A 312 7.808 -22.828 -0.425 1.00 25.00 H new ATOM 0 HB2 LYS A 312 7.525 -20.238 0.316 1.00 25.00 H new ATOM 0 HB3 LYS A 312 6.265 -20.272 -0.902 1.00 25.00 H new ATOM 0 HG2 LYS A 312 5.310 -20.716 1.268 1.00 25.00 H new ATOM 0 HG3 LYS A 312 5.168 -22.139 0.255 1.00 25.00 H new ATOM 0 HD2 LYS A 312 7.451 -22.848 1.493 1.00 25.00 H new ATOM 0 HD3 LYS A 312 6.882 -21.725 2.713 1.00 25.00 H new ATOM 0 HE2 LYS A 312 4.816 -22.934 3.019 1.00 25.00 H new ATOM 0 HE3 LYS A 312 5.054 -23.866 1.554 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 5.546 -25.184 3.522 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 6.957 -24.974 2.601 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 6.727 -24.071 4.020 1.00 25.00 H new ATOM 281 N GLU A 313 6.747 -21.373 -3.157 1.00 25.00 N ATOM 282 CA GLU A 313 5.978 -21.581 -4.373 1.00 25.00 C ATOM 283 C GLU A 313 6.452 -22.849 -5.080 1.00 25.00 C ATOM 284 O GLU A 313 5.676 -23.733 -5.411 1.00 25.00 O ATOM 285 CB GLU A 313 6.152 -20.402 -5.304 1.00 25.00 C ATOM 286 CG GLU A 313 5.596 -19.160 -4.719 1.00 25.00 C ATOM 287 CD GLU A 313 4.091 -19.173 -4.535 1.00 25.00 C ATOM 288 OE1 GLU A 313 3.358 -19.405 -5.511 1.00 25.00 O ATOM 289 OE2 GLU A 313 3.647 -18.872 -3.400 1.00 25.00 O ATOM 0 H GLU A 313 7.206 -20.464 -3.100 1.00 25.00 H new ATOM 0 HA GLU A 313 4.926 -21.683 -4.106 1.00 25.00 H new ATOM 0 HB2 GLU A 313 7.211 -20.261 -5.520 1.00 25.00 H new ATOM 0 HB3 GLU A 313 5.658 -20.611 -6.253 1.00 25.00 H new ATOM 0 HG2 GLU A 313 6.067 -18.986 -3.751 1.00 25.00 H new ATOM 0 HG3 GLU A 313 5.864 -18.320 -5.359 1.00 25.00 H new ATOM 296 N LEU A 314 7.762 -22.947 -5.262 1.00 25.00 N ATOM 297 CA LEU A 314 8.362 -24.107 -5.913 1.00 25.00 C ATOM 298 C LEU A 314 8.352 -25.317 -4.989 1.00 25.00 C ATOM 299 O LEU A 314 8.391 -26.454 -5.446 1.00 25.00 O ATOM 300 CB LEU A 314 9.806 -23.793 -6.324 1.00 25.00 C ATOM 301 CG LEU A 314 9.982 -22.654 -7.345 1.00 25.00 C ATOM 302 CD1 LEU A 314 11.468 -22.339 -7.504 1.00 25.00 C ATOM 303 CD2 LEU A 314 9.380 -23.020 -8.707 1.00 25.00 C ATOM 0 H LEU A 314 8.432 -22.236 -4.968 1.00 25.00 H new ATOM 0 HA LEU A 314 7.771 -24.338 -6.799 1.00 25.00 H new ATOM 0 HB2 LEU A 314 10.372 -23.542 -5.427 1.00 25.00 H new ATOM 0 HB3 LEU A 314 10.250 -24.698 -6.738 1.00 25.00 H new ATOM 0 HG LEU A 314 9.453 -21.777 -6.971 1.00 25.00 H new ATOM 0 HD11 LEU A 314 11.594 -21.533 -8.227 1.00 25.00 H new ATOM 0 HD12 LEU A 314 11.880 -22.032 -6.543 1.00 25.00 H new ATOM 0 HD13 LEU A 314 11.993 -23.227 -7.856 1.00 25.00 H new ATOM 0 HD21 LEU A 314 9.523 -22.193 -9.402 1.00 25.00 H new ATOM 0 HD22 LEU A 314 9.874 -23.910 -9.096 1.00 25.00 H new ATOM 0 HD23 LEU A 314 8.314 -23.218 -8.592 1.00 25.00 H new ATOM 315 N GLY A 315 8.301 -25.064 -3.689 1.00 25.00 N ATOM 316 CA GLY A 315 8.273 -26.133 -2.703 1.00 25.00 C ATOM 317 C GLY A 315 6.993 -26.934 -2.807 1.00 25.00 C ATOM 318 O GLY A 315 6.976 -28.138 -2.555 1.00 25.00 O ATOM 0 H GLY A 315 8.278 -24.125 -3.292 1.00 25.00 H new ATOM 0 HA2 GLY A 315 9.130 -26.790 -2.850 1.00 25.00 H new ATOM 0 HA3 GLY A 315 8.362 -25.711 -1.702 1.00 25.00 H new ATOM 322 N GLU A 316 5.925 -26.267 -3.203 1.00 25.00 N ATOM 323 CA GLU A 316 4.652 -26.916 -3.413 1.00 25.00 C ATOM 324 C GLU A 316 4.698 -27.815 -4.651 1.00 25.00 C ATOM 325 O GLU A 316 4.322 -28.973 -4.594 1.00 25.00 O ATOM 326 CB GLU A 316 3.595 -25.832 -3.570 1.00 25.00 C ATOM 327 CG GLU A 316 2.566 -25.828 -2.476 1.00 25.00 C ATOM 328 CD GLU A 316 3.168 -25.828 -1.056 1.00 25.00 C ATOM 329 OE1 GLU A 316 3.824 -24.841 -0.641 1.00 25.00 O ATOM 330 OE2 GLU A 316 2.964 -26.842 -0.343 1.00 25.00 O ATOM 0 H GLU A 316 5.919 -25.264 -3.387 1.00 25.00 H new ATOM 0 HA GLU A 316 4.411 -27.553 -2.562 1.00 25.00 H new ATOM 0 HB2 GLU A 316 4.086 -24.859 -3.598 1.00 25.00 H new ATOM 0 HB3 GLU A 316 3.093 -25.963 -4.528 1.00 25.00 H new ATOM 0 HG2 GLU A 316 1.930 -24.950 -2.591 1.00 25.00 H new ATOM 0 HG3 GLU A 316 1.925 -26.703 -2.589 1.00 25.00 H new ATOM 337 N LEU A 317 5.187 -27.288 -5.762 1.00 25.00 N ATOM 338 CA LEU A 317 5.233 -28.052 -7.014 1.00 25.00 C ATOM 339 C LEU A 317 6.169 -29.258 -6.913 1.00 25.00 C ATOM 340 O LEU A 317 5.868 -30.338 -7.406 1.00 25.00 O ATOM 341 CB LEU A 317 5.707 -27.155 -8.174 1.00 25.00 C ATOM 342 CG LEU A 317 4.700 -26.220 -8.882 1.00 25.00 C ATOM 343 CD1 LEU A 317 3.583 -27.019 -9.544 1.00 25.00 C ATOM 344 CD2 LEU A 317 4.096 -25.159 -7.956 1.00 25.00 C ATOM 0 H LEU A 317 5.558 -26.340 -5.830 1.00 25.00 H new ATOM 0 HA LEU A 317 4.221 -28.410 -7.204 1.00 25.00 H new ATOM 0 HB2 LEU A 317 6.517 -26.533 -7.794 1.00 25.00 H new ATOM 0 HB3 LEU A 317 6.136 -27.807 -8.935 1.00 25.00 H new ATOM 0 HG LEU A 317 5.275 -25.692 -9.642 1.00 25.00 H new ATOM 0 HD11 LEU A 317 2.889 -26.337 -10.035 1.00 25.00 H new ATOM 0 HD12 LEU A 317 4.009 -27.697 -10.284 1.00 25.00 H new ATOM 0 HD13 LEU A 317 3.051 -27.596 -8.788 1.00 25.00 H new ATOM 0 HD21 LEU A 317 3.399 -24.539 -8.519 1.00 25.00 H new ATOM 0 HD22 LEU A 317 3.567 -25.648 -7.138 1.00 25.00 H new ATOM 0 HD23 LEU A 317 4.892 -24.534 -7.551 1.00 25.00 H new ATOM 356 N ARG A 318 7.316 -29.068 -6.277 1.00 25.00 N ATOM 357 CA ARG A 318 8.333 -30.126 -6.183 1.00 25.00 C ATOM 358 C ARG A 318 7.921 -31.323 -5.331 1.00 25.00 C ATOM 359 O ARG A 318 8.603 -32.342 -5.355 1.00 25.00 O ATOM 360 CB ARG A 318 9.698 -29.566 -5.743 1.00 25.00 C ATOM 361 CG ARG A 318 9.803 -29.127 -4.277 1.00 25.00 C ATOM 362 CD ARG A 318 10.247 -30.244 -3.332 1.00 25.00 C ATOM 363 NE ARG A 318 11.609 -30.712 -3.640 1.00 25.00 N ATOM 364 CZ ARG A 318 12.095 -31.908 -3.326 1.00 25.00 C ATOM 365 NH1 ARG A 318 11.389 -32.809 -2.689 1.00 25.00 N ATOM 366 NH2 ARG A 318 13.319 -32.204 -3.667 1.00 25.00 N ATOM 0 H ARG A 318 7.573 -28.195 -5.816 1.00 25.00 H new ATOM 0 HA ARG A 318 8.430 -30.514 -7.197 1.00 25.00 H new ATOM 0 HB2 ARG A 318 10.457 -30.325 -5.930 1.00 25.00 H new ATOM 0 HB3 ARG A 318 9.939 -28.712 -6.376 1.00 25.00 H new ATOM 0 HG2 ARG A 318 10.509 -28.299 -4.204 1.00 25.00 H new ATOM 0 HG3 ARG A 318 8.834 -28.750 -3.950 1.00 25.00 H new ATOM 0 HD2 ARG A 318 10.210 -29.886 -2.303 1.00 25.00 H new ATOM 0 HD3 ARG A 318 9.551 -31.079 -3.404 1.00 25.00 H new ATOM 0 HE ARG A 318 12.227 -30.068 -4.133 1.00 25.00 H new ATOM 0 HH11 ARG A 318 10.428 -32.604 -2.415 1.00 25.00 H new ATOM 0 HH12 ARG A 318 11.800 -33.716 -2.467 1.00 25.00 H new ATOM 0 HH21 ARG A 318 13.888 -31.521 -4.167 1.00 25.00 H new ATOM 0 HH22 ARG A 318 13.707 -33.118 -3.433 1.00 25.00 H new ATOM 380 N LYS A 319 6.913 -31.172 -4.477 1.00 25.00 N ATOM 381 CA LYS A 319 6.525 -32.271 -3.582 1.00 25.00 C ATOM 382 C LYS A 319 5.950 -33.451 -4.374 1.00 25.00 C ATOM 383 O LYS A 319 6.001 -34.578 -3.894 1.00 25.00 O ATOM 384 CB LYS A 319 5.518 -31.797 -2.514 1.00 25.00 C ATOM 385 CG LYS A 319 4.035 -31.934 -2.916 1.00 25.00 C ATOM 386 CD LYS A 319 3.078 -31.439 -1.841 1.00 25.00 C ATOM 387 CE LYS A 319 3.121 -29.928 -1.705 1.00 25.00 C ATOM 388 NZ LYS A 319 1.883 -29.397 -1.078 1.00 25.00 N ATOM 0 H LYS A 319 6.357 -30.322 -4.382 1.00 25.00 H new ATOM 0 HA LYS A 319 7.427 -32.608 -3.071 1.00 25.00 H new ATOM 0 HB2 LYS A 319 5.686 -32.365 -1.599 1.00 25.00 H new ATOM 0 HB3 LYS A 319 5.722 -30.752 -2.282 1.00 25.00 H new ATOM 0 HG2 LYS A 319 3.861 -31.375 -3.835 1.00 25.00 H new ATOM 0 HG3 LYS A 319 3.819 -32.980 -3.133 1.00 25.00 H new ATOM 0 HD2 LYS A 319 2.063 -31.754 -2.084 1.00 25.00 H new ATOM 0 HD3 LYS A 319 3.334 -31.898 -0.886 1.00 25.00 H new ATOM 0 HE2 LYS A 319 3.985 -29.641 -1.105 1.00 25.00 H new ATOM 0 HE3 LYS A 319 3.253 -29.478 -2.689 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 2.032 -28.406 -0.801 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 1.098 -29.452 -1.758 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 1.651 -29.961 -0.236 1.00 25.00 H new ATOM 402 N GLU A 320 5.444 -33.146 -5.571 1.00 25.00 N ATOM 403 CA GLU A 320 4.797 -34.101 -6.492 1.00 25.00 C ATOM 404 C GLU A 320 3.503 -34.758 -5.940 1.00 25.00 C ATOM 405 O GLU A 320 3.344 -34.949 -4.735 1.00 25.00 O ATOM 406 CB GLU A 320 5.792 -35.183 -6.964 1.00 25.00 C ATOM 407 CG GLU A 320 6.921 -34.638 -7.832 1.00 25.00 C ATOM 408 CD GLU A 320 7.809 -35.745 -8.392 1.00 25.00 C ATOM 409 OE1 GLU A 320 7.282 -36.629 -9.109 1.00 25.00 O ATOM 410 OE2 GLU A 320 9.035 -35.727 -8.130 1.00 25.00 O ATOM 0 H GLU A 320 5.471 -32.197 -5.944 1.00 25.00 H new ATOM 0 HA GLU A 320 4.482 -33.498 -7.344 1.00 25.00 H new ATOM 0 HB2 GLU A 320 6.221 -35.675 -6.091 1.00 25.00 H new ATOM 0 HB3 GLU A 320 5.249 -35.944 -7.524 1.00 25.00 H new ATOM 0 HG2 GLU A 320 6.498 -34.064 -8.656 1.00 25.00 H new ATOM 0 HG3 GLU A 320 7.529 -33.951 -7.244 1.00 25.00 H new ATOM 417 N PRO A 321 2.551 -35.121 -6.825 1.00 25.00 N ATOM 418 CA PRO A 321 2.520 -34.973 -8.289 1.00 25.00 C ATOM 419 C PRO A 321 2.249 -33.536 -8.773 1.00 25.00 C ATOM 420 O PRO A 321 3.131 -32.901 -9.327 1.00 25.00 O ATOM 421 CB PRO A 321 1.409 -35.945 -8.706 1.00 25.00 C ATOM 422 CG PRO A 321 0.477 -35.986 -7.539 1.00 25.00 C ATOM 423 CD PRO A 321 1.336 -35.791 -6.314 1.00 25.00 C ATOM 0 HA PRO A 321 3.488 -35.192 -8.739 1.00 25.00 H new ATOM 0 HB2 PRO A 321 0.900 -35.601 -9.606 1.00 25.00 H new ATOM 0 HB3 PRO A 321 1.811 -36.934 -8.926 1.00 25.00 H new ATOM 0 HG2 PRO A 321 -0.278 -35.203 -7.615 1.00 25.00 H new ATOM 0 HG3 PRO A 321 -0.053 -36.937 -7.496 1.00 25.00 H new ATOM 0 HD2 PRO A 321 0.830 -35.181 -5.566 1.00 25.00 H new ATOM 0 HD3 PRO A 321 1.576 -36.743 -5.840 1.00 25.00 H new ATOM 431 N SER A 322 1.027 -33.043 -8.609 1.00 25.00 N ATOM 432 CA SER A 322 0.670 -31.692 -9.033 1.00 25.00 C ATOM 433 C SER A 322 1.051 -30.608 -8.027 1.00 25.00 C ATOM 434 O SER A 322 1.715 -29.638 -8.371 1.00 25.00 O ATOM 435 CB SER A 322 -0.837 -31.634 -9.278 1.00 25.00 C ATOM 436 OG SER A 322 -1.532 -32.413 -8.311 1.00 25.00 O ATOM 0 H SER A 322 0.260 -33.563 -8.182 1.00 25.00 H new ATOM 0 HA SER A 322 1.237 -31.488 -9.941 1.00 25.00 H new ATOM 0 HB2 SER A 322 -1.179 -30.600 -9.233 1.00 25.00 H new ATOM 0 HB3 SER A 322 -1.063 -32.001 -10.279 1.00 25.00 H new ATOM 0 HG SER A 322 -2.496 -32.363 -8.482 1.00 25.00 H new ATOM 442 N LEU A 323 0.529 -30.754 -6.814 1.00 25.00 N ATOM 443 CA LEU A 323 0.630 -29.776 -5.729 1.00 25.00 C ATOM 444 C LEU A 323 0.313 -30.607 -4.502 1.00 25.00 C ATOM 445 O LEU A 323 -0.135 -31.755 -4.734 1.00 25.00 O ATOM 446 CB LEU A 323 -0.442 -28.672 -5.853 1.00 25.00 C ATOM 447 CG LEU A 323 -0.276 -27.564 -6.902 1.00 25.00 C ATOM 448 CD1 LEU A 323 -1.527 -26.691 -6.919 1.00 25.00 C ATOM 449 CD2 LEU A 323 0.942 -26.710 -6.596 1.00 25.00 C ATOM 450 OXT LEU A 323 0.405 -30.105 -3.364 1.00 25.00 O ATOM 0 H LEU A 323 0.004 -31.586 -6.546 1.00 25.00 H new ATOM 0 HA LEU A 323 1.599 -29.277 -5.717 1.00 25.00 H new ATOM 0 HB2 LEU A 323 -1.395 -29.164 -6.047 1.00 25.00 H new ATOM 0 HB3 LEU A 323 -0.526 -28.189 -4.880 1.00 25.00 H new ATOM 0 HG LEU A 323 -0.135 -28.026 -7.879 1.00 25.00 H new ATOM 0 HD11 LEU A 323 -1.411 -25.903 -7.664 1.00 25.00 H new ATOM 0 HD12 LEU A 323 -2.394 -27.302 -7.170 1.00 25.00 H new ATOM 0 HD13 LEU A 323 -1.671 -26.243 -5.936 1.00 25.00 H new ATOM 0 HD21 LEU A 323 1.040 -25.931 -7.352 1.00 25.00 H new ATOM 0 HD22 LEU A 323 0.827 -26.250 -5.615 1.00 25.00 H new ATOM 0 HD23 LEU A 323 1.835 -27.335 -6.601 1.00 25.00 H new TER 462 LEU A 323