USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=8 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 Set 1.1: A 299 ASN : amide:sc= 0.474 K(o=1,f=-3!) USER MOD Set 1.2: A 302 LYS NZ :NH3+ 147:sc= 0.551 (180deg=0) USER MOD Single : A 298 THR OG1 : rot 29:sc= 0.486 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+ -138:sc= 0.736 (180deg=-0.647!) USER MOD Single : A 308 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0207) USER MOD Single : A 312 LYS NZ :NH3+ -146:sc= 2.14 (180deg=1.4) USER MOD Single : A 319 LYS NZ :NH3+ -165:sc= 2.11 (180deg=1.84) USER MOD Single : A 322 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 15.753 1.009 2.971 1.00 25.00 N ATOM 2 CA THR A 298 16.464 0.234 1.912 1.00 25.00 C ATOM 3 C THR A 298 15.539 -0.800 1.276 1.00 25.00 C ATOM 4 O THR A 298 14.934 -1.603 1.979 1.00 25.00 O ATOM 5 CB THR A 298 17.676 -0.485 2.527 1.00 25.00 C ATOM 6 OG1 THR A 298 18.324 0.417 3.422 1.00 25.00 O ATOM 7 CG2 THR A 298 18.681 -0.913 1.462 1.00 25.00 C ATOM 0 HA THR A 298 16.792 0.931 1.141 1.00 25.00 H new ATOM 0 HB THR A 298 17.322 -1.379 3.040 1.00 25.00 H new ATOM 0 HG1 THR A 298 17.666 1.047 3.785 1.00 25.00 H new ATOM 0 HG21 THR A 298 19.522 -1.417 1.937 1.00 25.00 H new ATOM 0 HG22 THR A 298 18.199 -1.594 0.760 1.00 25.00 H new ATOM 0 HG23 THR A 298 19.040 -0.034 0.927 1.00 25.00 H new ATOM 17 N ASN A 299 15.426 -0.787 -0.052 1.00 25.00 N ATOM 18 CA ASN A 299 14.506 -1.688 -0.779 1.00 25.00 C ATOM 19 C ASN A 299 14.719 -3.183 -0.504 1.00 25.00 C ATOM 20 O ASN A 299 13.772 -3.964 -0.538 1.00 25.00 O ATOM 21 CB ASN A 299 14.631 -1.452 -2.295 1.00 25.00 C ATOM 22 CG ASN A 299 13.476 -0.647 -2.859 1.00 25.00 C ATOM 23 OD1 ASN A 299 12.324 -0.873 -2.514 1.00 25.00 O ATOM 24 ND2 ASN A 299 13.776 0.286 -3.717 1.00 25.00 N ATOM 0 H ASN A 299 15.959 -0.162 -0.657 1.00 25.00 H new ATOM 0 HA ASN A 299 13.512 -1.438 -0.408 1.00 25.00 H new ATOM 0 HB2 ASN A 299 15.566 -0.932 -2.502 1.00 25.00 H new ATOM 0 HB3 ASN A 299 14.682 -2.414 -2.805 1.00 25.00 H new ATOM 0 HD21 ASN A 299 13.038 0.859 -4.126 1.00 25.00 H new ATOM 0 HD22 ASN A 299 14.749 0.444 -3.979 1.00 25.00 H new ATOM 31 N ARG A 300 15.954 -3.565 -0.198 1.00 25.00 N ATOM 32 CA ARG A 300 16.315 -4.971 0.064 1.00 25.00 C ATOM 33 C ARG A 300 15.462 -5.642 1.149 1.00 25.00 C ATOM 34 O ARG A 300 15.263 -6.850 1.114 1.00 25.00 O ATOM 35 CB ARG A 300 17.798 -5.060 0.474 1.00 25.00 C ATOM 36 CG ARG A 300 18.804 -4.666 -0.632 1.00 25.00 C ATOM 37 CD ARG A 300 19.045 -5.794 -1.653 1.00 25.00 C ATOM 38 NE ARG A 300 19.843 -6.902 -1.089 1.00 25.00 N ATOM 39 CZ ARG A 300 21.174 -6.991 -1.113 1.00 25.00 C ATOM 40 NH1 ARG A 300 21.935 -6.068 -1.648 1.00 25.00 N ATOM 41 NH2 ARG A 300 21.750 -8.036 -0.586 1.00 25.00 N ATOM 0 H ARG A 300 16.738 -2.917 -0.122 1.00 25.00 H new ATOM 0 HA ARG A 300 16.126 -5.507 -0.866 1.00 25.00 H new ATOM 0 HB2 ARG A 300 17.960 -4.416 1.338 1.00 25.00 H new ATOM 0 HB3 ARG A 300 18.011 -6.080 0.792 1.00 25.00 H new ATOM 0 HG2 ARG A 300 18.435 -3.783 -1.154 1.00 25.00 H new ATOM 0 HG3 ARG A 300 19.753 -4.391 -0.172 1.00 25.00 H new ATOM 0 HD2 ARG A 300 18.086 -6.180 -1.998 1.00 25.00 H new ATOM 0 HD3 ARG A 300 19.557 -5.388 -2.525 1.00 25.00 H new ATOM 0 HE ARG A 300 19.333 -7.664 -0.643 1.00 25.00 H new ATOM 0 HH11 ARG A 300 21.513 -5.240 -2.069 1.00 25.00 H new ATOM 0 HH12 ARG A 300 22.949 -6.178 -1.644 1.00 25.00 H new ATOM 0 HH21 ARG A 300 21.184 -8.771 -0.163 1.00 25.00 H new ATOM 0 HH22 ARG A 300 22.767 -8.118 -0.597 1.00 25.00 H new ATOM 55 N ARG A 301 14.937 -4.869 2.093 1.00 25.00 N ATOM 56 CA ARG A 301 14.096 -5.437 3.160 1.00 25.00 C ATOM 57 C ARG A 301 12.817 -6.058 2.608 1.00 25.00 C ATOM 58 O ARG A 301 12.361 -7.070 3.121 1.00 25.00 O ATOM 59 CB ARG A 301 13.733 -4.362 4.195 1.00 25.00 C ATOM 60 CG ARG A 301 14.872 -4.020 5.165 1.00 25.00 C ATOM 61 CD ARG A 301 15.112 -5.121 6.225 1.00 25.00 C ATOM 62 NE ARG A 301 14.097 -5.120 7.300 1.00 25.00 N ATOM 63 CZ ARG A 301 13.080 -5.971 7.421 1.00 25.00 C ATOM 64 NH1 ARG A 301 12.845 -6.928 6.555 1.00 25.00 N ATOM 65 NH2 ARG A 301 12.279 -5.854 8.443 1.00 25.00 N ATOM 0 H ARG A 301 15.072 -3.859 2.149 1.00 25.00 H new ATOM 0 HA ARG A 301 14.680 -6.223 3.638 1.00 25.00 H new ATOM 0 HB2 ARG A 301 13.431 -3.455 3.671 1.00 25.00 H new ATOM 0 HB3 ARG A 301 12.870 -4.701 4.769 1.00 25.00 H new ATOM 0 HG2 ARG A 301 15.790 -3.862 4.598 1.00 25.00 H new ATOM 0 HG3 ARG A 301 14.643 -3.081 5.669 1.00 25.00 H new ATOM 0 HD2 ARG A 301 15.113 -6.095 5.735 1.00 25.00 H new ATOM 0 HD3 ARG A 301 16.100 -4.984 6.665 1.00 25.00 H new ATOM 0 HE ARG A 301 14.184 -4.399 8.017 1.00 25.00 H new ATOM 0 HH11 ARG A 301 13.455 -7.044 5.746 1.00 25.00 H new ATOM 0 HH12 ARG A 301 12.053 -7.556 6.691 1.00 25.00 H new ATOM 0 HH21 ARG A 301 12.437 -5.120 9.133 1.00 25.00 H new ATOM 0 HH22 ARG A 301 11.495 -6.497 8.552 1.00 25.00 H new ATOM 79 N LYS A 302 12.256 -5.467 1.561 1.00 25.00 N ATOM 80 CA LYS A 302 11.035 -5.996 0.938 1.00 25.00 C ATOM 81 C LYS A 302 11.370 -7.295 0.245 1.00 25.00 C ATOM 82 O LYS A 302 10.705 -8.304 0.428 1.00 25.00 O ATOM 83 CB LYS A 302 10.495 -5.011 -0.107 1.00 25.00 C ATOM 84 CG LYS A 302 10.095 -3.658 0.459 1.00 25.00 C ATOM 85 CD LYS A 302 10.257 -2.563 -0.586 1.00 25.00 C ATOM 86 CE LYS A 302 9.178 -2.605 -1.678 1.00 25.00 C ATOM 87 NZ LYS A 302 9.361 -1.469 -2.656 1.00 25.00 N ATOM 0 H LYS A 302 12.621 -4.622 1.121 1.00 25.00 H new ATOM 0 HA LYS A 302 10.280 -6.149 1.709 1.00 25.00 H new ATOM 0 HB2 LYS A 302 11.254 -4.861 -0.875 1.00 25.00 H new ATOM 0 HB3 LYS A 302 9.630 -5.457 -0.597 1.00 25.00 H new ATOM 0 HG2 LYS A 302 9.060 -3.693 0.798 1.00 25.00 H new ATOM 0 HG3 LYS A 302 10.708 -3.428 1.331 1.00 25.00 H new ATOM 0 HD2 LYS A 302 10.228 -1.592 -0.093 1.00 25.00 H new ATOM 0 HD3 LYS A 302 11.239 -2.655 -1.050 1.00 25.00 H new ATOM 0 HE2 LYS A 302 9.226 -3.557 -2.206 1.00 25.00 H new ATOM 0 HE3 LYS A 302 8.190 -2.543 -1.222 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 9.063 -1.776 -3.604 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 8.784 -0.657 -2.357 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 10.363 -1.191 -2.681 1.00 25.00 H new HETATM 101 N SEP A 303 12.430 -7.243 -0.543 1.00 25.00 N HETATM 102 CA SEP A 303 12.885 -8.387 -1.331 1.00 25.00 C HETATM 103 CB SEP A 303 14.209 -8.034 -1.986 1.00 25.00 C HETATM 104 OG SEP A 303 14.146 -6.740 -2.564 1.00 25.00 O HETATM 105 C SEP A 303 13.086 -9.654 -0.510 1.00 25.00 C HETATM 106 O SEP A 303 12.820 -10.751 -0.985 1.00 25.00 O HETATM 107 P SEP A 303 13.562 -6.878 -4.046 1.00 25.00 P HETATM 108 O1P SEP A 303 12.277 -7.445 -3.993 1.00 0.00 O HETATM 109 O2P SEP A 303 13.489 -5.606 -4.642 1.00 0.00 O HETATM 110 O3P SEP A 303 14.409 -7.704 -4.807 1.00 0.00 O HETATM 0 HB3 SEP A 303 15.009 -8.070 -1.246 1.00 25.00 H new HETATM 0 HB2 SEP A 303 14.450 -8.770 -2.753 1.00 25.00 H new HETATM 0 HA SEP A 303 12.103 -8.594 -2.062 1.00 25.00 H new HETATM 0 H SEP A 303 12.991 -6.392 -0.509 1.00 25.00 H new ATOM 115 N GLY A 304 13.541 -9.493 0.727 1.00 25.00 N ATOM 116 CA GLY A 304 13.796 -10.636 1.589 1.00 25.00 C ATOM 117 C GLY A 304 12.577 -11.501 1.848 1.00 25.00 C ATOM 118 O GLY A 304 12.715 -12.706 2.046 1.00 25.00 O ATOM 0 H GLY A 304 13.739 -8.587 1.152 1.00 25.00 H new ATOM 0 HA2 GLY A 304 14.575 -11.251 1.138 1.00 25.00 H new ATOM 0 HA3 GLY A 304 14.184 -10.279 2.543 1.00 25.00 H new ATOM 122 N LYS A 305 11.383 -10.919 1.818 1.00 25.00 N ATOM 123 CA LYS A 305 10.163 -11.715 2.017 1.00 25.00 C ATOM 124 C LYS A 305 9.972 -12.614 0.813 1.00 25.00 C ATOM 125 O LYS A 305 9.818 -13.819 0.935 1.00 25.00 O ATOM 126 CB LYS A 305 8.908 -10.832 2.171 1.00 25.00 C ATOM 127 CG LYS A 305 7.610 -11.664 2.331 1.00 25.00 C ATOM 128 CD LYS A 305 6.338 -10.823 2.248 1.00 25.00 C ATOM 129 CE LYS A 305 5.101 -11.739 2.335 1.00 25.00 C ATOM 130 NZ LYS A 305 3.796 -11.001 2.153 1.00 25.00 N ATOM 0 H LYS A 305 11.228 -9.923 1.662 1.00 25.00 H new ATOM 0 HA LYS A 305 10.285 -12.290 2.935 1.00 25.00 H new ATOM 0 HB2 LYS A 305 9.029 -10.183 3.039 1.00 25.00 H new ATOM 0 HB3 LYS A 305 8.815 -10.184 1.299 1.00 25.00 H new ATOM 0 HG2 LYS A 305 7.581 -12.431 1.557 1.00 25.00 H new ATOM 0 HG3 LYS A 305 7.634 -12.180 3.291 1.00 25.00 H new ATOM 0 HD2 LYS A 305 6.320 -10.094 3.058 1.00 25.00 H new ATOM 0 HD3 LYS A 305 6.322 -10.262 1.313 1.00 25.00 H new ATOM 0 HE2 LYS A 305 5.179 -12.517 1.575 1.00 25.00 H new ATOM 0 HE3 LYS A 305 5.095 -12.239 3.304 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 3.005 -11.672 2.222 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 3.701 -10.276 2.893 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 3.782 -10.545 1.218 1.00 25.00 H new ATOM 144 N TYR A 306 9.935 -11.996 -0.351 1.00 25.00 N ATOM 145 CA TYR A 306 9.585 -12.692 -1.576 1.00 25.00 C ATOM 146 C TYR A 306 10.587 -13.749 -1.964 1.00 25.00 C ATOM 147 O TYR A 306 10.204 -14.796 -2.416 1.00 25.00 O ATOM 148 CB TYR A 306 9.408 -11.678 -2.688 1.00 25.00 C ATOM 149 CG TYR A 306 8.466 -10.588 -2.257 1.00 25.00 C ATOM 150 CD1 TYR A 306 7.078 -10.827 -2.167 1.00 25.00 C ATOM 151 CD2 TYR A 306 8.955 -9.320 -1.892 1.00 25.00 C ATOM 152 CE1 TYR A 306 6.192 -9.809 -1.730 1.00 25.00 C ATOM 153 CE2 TYR A 306 8.068 -8.296 -1.454 1.00 25.00 C ATOM 154 CZ TYR A 306 6.695 -8.557 -1.378 1.00 25.00 C ATOM 155 OH TYR A 306 5.830 -7.585 -0.946 1.00 25.00 O ATOM 0 H TYR A 306 10.145 -11.006 -0.476 1.00 25.00 H new ATOM 0 HA TYR A 306 8.649 -13.223 -1.401 1.00 25.00 H new ATOM 0 HB2 TYR A 306 10.374 -11.249 -2.955 1.00 25.00 H new ATOM 0 HB3 TYR A 306 9.021 -12.171 -3.580 1.00 25.00 H new ATOM 0 HD1 TYR A 306 6.685 -11.797 -2.434 1.00 25.00 H new ATOM 0 HD2 TYR A 306 10.015 -9.121 -1.945 1.00 25.00 H new ATOM 0 HE1 TYR A 306 5.131 -10.003 -1.670 1.00 25.00 H new ATOM 0 HE2 TYR A 306 8.452 -7.324 -1.182 1.00 25.00 H new ATOM 0 HH TYR A 306 6.332 -6.770 -0.738 1.00 25.00 H new ATOM 165 N LYS A 307 11.867 -13.522 -1.713 1.00 25.00 N ATOM 166 CA LYS A 307 12.861 -14.519 -1.970 1.00 25.00 C ATOM 167 C LYS A 307 12.676 -15.772 -1.100 1.00 25.00 C ATOM 168 O LYS A 307 13.018 -16.863 -1.512 1.00 25.00 O ATOM 169 CB LYS A 307 14.238 -13.884 -1.763 1.00 25.00 C ATOM 170 CG LYS A 307 15.144 -13.993 -2.986 1.00 25.00 C ATOM 171 CD LYS A 307 15.298 -15.443 -3.344 1.00 25.00 C ATOM 172 CE LYS A 307 16.328 -15.707 -4.448 1.00 25.00 C ATOM 173 NZ LYS A 307 15.834 -15.280 -5.802 1.00 25.00 N ATOM 0 H LYS A 307 12.230 -12.649 -1.330 1.00 25.00 H new ATOM 0 HA LYS A 307 12.762 -14.865 -2.999 1.00 25.00 H new ATOM 0 HB2 LYS A 307 14.110 -12.832 -1.507 1.00 25.00 H new ATOM 0 HB3 LYS A 307 14.727 -14.362 -0.914 1.00 25.00 H new ATOM 0 HG2 LYS A 307 14.717 -13.441 -3.823 1.00 25.00 H new ATOM 0 HG3 LYS A 307 16.118 -13.550 -2.776 1.00 25.00 H new ATOM 0 HD2 LYS A 307 15.587 -15.998 -2.452 1.00 25.00 H new ATOM 0 HD3 LYS A 307 14.331 -15.833 -3.663 1.00 25.00 H new ATOM 0 HE2 LYS A 307 17.251 -15.175 -4.216 1.00 25.00 H new ATOM 0 HE3 LYS A 307 16.570 -16.770 -4.470 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 16.092 -15.999 -6.508 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 14.800 -15.175 -5.777 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 16.268 -14.371 -6.059 1.00 25.00 H new ATOM 187 N LYS A 308 12.086 -15.633 0.082 1.00 25.00 N ATOM 188 CA LYS A 308 11.729 -16.819 0.874 1.00 25.00 C ATOM 189 C LYS A 308 10.461 -17.465 0.328 1.00 25.00 C ATOM 190 O LYS A 308 10.336 -18.681 0.342 1.00 25.00 O ATOM 191 CB LYS A 308 11.545 -16.478 2.359 1.00 25.00 C ATOM 192 CG LYS A 308 12.858 -16.272 3.128 1.00 25.00 C ATOM 193 CD LYS A 308 13.698 -17.566 3.168 1.00 25.00 C ATOM 194 CE LYS A 308 14.871 -17.465 4.140 1.00 25.00 C ATOM 195 NZ LYS A 308 14.416 -17.517 5.574 1.00 25.00 N ATOM 0 H LYS A 308 11.847 -14.739 0.510 1.00 25.00 H new ATOM 0 HA LYS A 308 12.556 -17.525 0.792 1.00 25.00 H new ATOM 0 HB2 LYS A 308 10.944 -15.572 2.440 1.00 25.00 H new ATOM 0 HB3 LYS A 308 10.980 -17.279 2.836 1.00 25.00 H new ATOM 0 HG2 LYS A 308 13.436 -15.476 2.658 1.00 25.00 H new ATOM 0 HG3 LYS A 308 12.638 -15.948 4.145 1.00 25.00 H new ATOM 0 HD2 LYS A 308 13.061 -18.402 3.457 1.00 25.00 H new ATOM 0 HD3 LYS A 308 14.075 -17.783 2.168 1.00 25.00 H new ATOM 0 HE2 LYS A 308 15.571 -18.279 3.951 1.00 25.00 H new ATOM 0 HE3 LYS A 308 15.410 -16.534 3.963 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 15.246 -17.548 6.201 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 13.851 -16.671 5.790 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 13.837 -18.368 5.724 1.00 25.00 H new ATOM 209 N VAL A 309 9.535 -16.659 -0.164 1.00 25.00 N ATOM 210 CA VAL A 309 8.291 -17.180 -0.741 1.00 25.00 C ATOM 211 C VAL A 309 8.583 -17.878 -2.064 1.00 25.00 C ATOM 212 O VAL A 309 7.947 -18.841 -2.402 1.00 25.00 O ATOM 213 CB VAL A 309 7.230 -16.060 -0.915 1.00 25.00 C ATOM 214 CG1 VAL A 309 5.964 -16.587 -1.582 1.00 25.00 C ATOM 215 CG2 VAL A 309 6.860 -15.516 0.438 1.00 25.00 C ATOM 0 H VAL A 309 9.614 -15.642 -0.179 1.00 25.00 H new ATOM 0 HA VAL A 309 7.871 -17.910 -0.049 1.00 25.00 H new ATOM 0 HB VAL A 309 7.662 -15.284 -1.547 1.00 25.00 H new ATOM 0 HG11 VAL A 309 5.244 -15.776 -1.688 1.00 25.00 H new ATOM 0 HG12 VAL A 309 6.210 -16.984 -2.567 1.00 25.00 H new ATOM 0 HG13 VAL A 309 5.532 -17.378 -0.969 1.00 25.00 H new ATOM 0 HG21 VAL A 309 6.115 -14.729 0.322 1.00 25.00 H new ATOM 0 HG22 VAL A 309 6.449 -16.317 1.052 1.00 25.00 H new ATOM 0 HG23 VAL A 309 7.748 -15.107 0.921 1.00 25.00 H new ATOM 225 N GLU A 310 9.639 -17.472 -2.739 1.00 25.00 N ATOM 226 CA GLU A 310 10.100 -18.141 -3.954 1.00 25.00 C ATOM 227 C GLU A 310 10.357 -19.630 -3.678 1.00 25.00 C ATOM 228 O GLU A 310 10.140 -20.479 -4.530 1.00 25.00 O ATOM 229 CB GLU A 310 11.385 -17.443 -4.402 1.00 25.00 C ATOM 230 CG GLU A 310 11.860 -17.739 -5.801 1.00 25.00 C ATOM 231 CD GLU A 310 13.102 -16.922 -6.125 1.00 25.00 C ATOM 232 OE1 GLU A 310 13.044 -15.671 -6.011 1.00 25.00 O ATOM 233 OE2 GLU A 310 14.174 -17.510 -6.378 1.00 25.00 O ATOM 0 H GLU A 310 10.207 -16.670 -2.467 1.00 25.00 H new ATOM 0 HA GLU A 310 9.345 -18.081 -4.738 1.00 25.00 H new ATOM 0 HB2 GLU A 310 11.237 -16.367 -4.313 1.00 25.00 H new ATOM 0 HB3 GLU A 310 12.180 -17.714 -3.708 1.00 25.00 H new ATOM 0 HG2 GLU A 310 12.081 -18.802 -5.899 1.00 25.00 H new ATOM 0 HG3 GLU A 310 11.070 -17.510 -6.516 1.00 25.00 H new ATOM 240 N ILE A 311 10.763 -19.936 -2.454 1.00 25.00 N ATOM 241 CA ILE A 311 11.014 -21.315 -2.039 1.00 25.00 C ATOM 242 C ILE A 311 9.730 -21.937 -1.461 1.00 25.00 C ATOM 243 O ILE A 311 9.537 -23.146 -1.508 1.00 25.00 O ATOM 244 CB ILE A 311 12.166 -21.359 -0.976 1.00 25.00 C ATOM 245 CG1 ILE A 311 13.421 -20.627 -1.510 1.00 25.00 C ATOM 246 CG2 ILE A 311 12.518 -22.819 -0.581 1.00 25.00 C ATOM 247 CD1 ILE A 311 14.056 -21.217 -2.802 1.00 25.00 C ATOM 0 H ILE A 311 10.928 -19.244 -1.723 1.00 25.00 H new ATOM 0 HA ILE A 311 11.321 -21.894 -2.910 1.00 25.00 H new ATOM 0 HB ILE A 311 11.813 -20.847 -0.081 1.00 25.00 H new ATOM 0 HG12 ILE A 311 13.157 -19.587 -1.701 1.00 25.00 H new ATOM 0 HG13 ILE A 311 14.178 -20.625 -0.725 1.00 25.00 H new ATOM 0 HG21 ILE A 311 13.320 -22.813 0.157 1.00 25.00 H new ATOM 0 HG22 ILE A 311 11.638 -23.303 -0.157 1.00 25.00 H new ATOM 0 HG23 ILE A 311 12.843 -23.367 -1.465 1.00 25.00 H new ATOM 0 HD11 ILE A 311 14.927 -20.625 -3.083 1.00 25.00 H new ATOM 0 HD12 ILE A 311 14.362 -22.247 -2.620 1.00 25.00 H new ATOM 0 HD13 ILE A 311 13.325 -21.193 -3.610 1.00 25.00 H new ATOM 259 N LYS A 312 8.842 -21.109 -0.923 1.00 25.00 N ATOM 260 CA LYS A 312 7.611 -21.577 -0.321 1.00 25.00 C ATOM 261 C LYS A 312 6.651 -22.047 -1.362 1.00 25.00 C ATOM 262 O LYS A 312 6.079 -23.121 -1.255 1.00 25.00 O ATOM 263 CB LYS A 312 6.936 -20.415 0.416 1.00 25.00 C ATOM 264 CG LYS A 312 5.737 -20.812 1.248 1.00 25.00 C ATOM 265 CD LYS A 312 6.098 -21.785 2.364 1.00 25.00 C ATOM 266 CE LYS A 312 5.044 -22.905 2.485 1.00 25.00 C ATOM 267 NZ LYS A 312 5.068 -23.873 1.327 1.00 25.00 N ATOM 0 H LYS A 312 8.960 -20.096 -0.895 1.00 25.00 H new ATOM 0 HA LYS A 312 7.861 -22.395 0.354 1.00 25.00 H new ATOM 0 HB2 LYS A 312 7.670 -19.937 1.065 1.00 25.00 H new ATOM 0 HB3 LYS A 312 6.624 -19.670 -0.316 1.00 25.00 H new ATOM 0 HG2 LYS A 312 5.287 -19.918 1.681 1.00 25.00 H new ATOM 0 HG3 LYS A 312 4.985 -21.267 0.603 1.00 25.00 H new ATOM 0 HD2 LYS A 312 7.077 -22.222 2.167 1.00 25.00 H new ATOM 0 HD3 LYS A 312 6.173 -21.248 3.309 1.00 25.00 H new ATOM 0 HE2 LYS A 312 5.211 -23.454 3.412 1.00 25.00 H new ATOM 0 HE3 LYS A 312 4.053 -22.456 2.554 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 4.101 -24.202 1.129 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 5.451 -23.398 0.485 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 5.668 -24.687 1.568 1.00 25.00 H new ATOM 281 N GLU A 313 6.433 -21.181 -2.325 1.00 25.00 N ATOM 282 CA GLU A 313 5.430 -21.403 -3.338 1.00 25.00 C ATOM 283 C GLU A 313 5.756 -22.660 -4.137 1.00 25.00 C ATOM 284 O GLU A 313 4.941 -23.557 -4.278 1.00 25.00 O ATOM 285 CB GLU A 313 5.373 -20.206 -4.249 1.00 25.00 C ATOM 286 CG GLU A 313 4.890 -19.018 -3.504 1.00 25.00 C ATOM 287 CD GLU A 313 3.530 -19.197 -2.857 1.00 25.00 C ATOM 288 OE1 GLU A 313 2.531 -19.397 -3.570 1.00 25.00 O ATOM 289 OE2 GLU A 313 3.472 -19.113 -1.605 1.00 25.00 O ATOM 0 H GLU A 313 6.945 -20.305 -2.427 1.00 25.00 H new ATOM 0 HA GLU A 313 4.459 -21.542 -2.862 1.00 25.00 H new ATOM 0 HB2 GLU A 313 6.362 -20.008 -4.663 1.00 25.00 H new ATOM 0 HB3 GLU A 313 4.711 -20.411 -5.090 1.00 25.00 H new ATOM 0 HG2 GLU A 313 5.617 -18.768 -2.731 1.00 25.00 H new ATOM 0 HG3 GLU A 313 4.846 -18.169 -4.186 1.00 25.00 H new ATOM 296 N LEU A 314 6.997 -22.744 -4.598 1.00 25.00 N ATOM 297 CA LEU A 314 7.472 -23.910 -5.350 1.00 25.00 C ATOM 298 C LEU A 314 7.560 -25.130 -4.442 1.00 25.00 C ATOM 299 O LEU A 314 7.483 -26.266 -4.896 1.00 25.00 O ATOM 300 CB LEU A 314 8.836 -23.623 -5.983 1.00 25.00 C ATOM 301 CG LEU A 314 8.862 -22.505 -7.043 1.00 25.00 C ATOM 302 CD1 LEU A 314 10.303 -22.263 -7.491 1.00 25.00 C ATOM 303 CD2 LEU A 314 7.996 -22.854 -8.262 1.00 25.00 C ATOM 0 H LEU A 314 7.700 -22.017 -4.466 1.00 25.00 H new ATOM 0 HA LEU A 314 6.757 -24.118 -6.146 1.00 25.00 H new ATOM 0 HB2 LEU A 314 9.536 -23.361 -5.189 1.00 25.00 H new ATOM 0 HB3 LEU A 314 9.203 -24.541 -6.442 1.00 25.00 H new ATOM 0 HG LEU A 314 8.451 -21.603 -6.590 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.323 -21.472 -8.241 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.906 -21.965 -6.633 1.00 25.00 H new ATOM 0 HD13 LEU A 314 10.710 -23.179 -7.919 1.00 25.00 H new ATOM 0 HD21 LEU A 314 8.041 -22.040 -8.986 1.00 25.00 H new ATOM 0 HD22 LEU A 314 8.367 -23.770 -8.722 1.00 25.00 H new ATOM 0 HD23 LEU A 314 6.963 -23.000 -7.945 1.00 25.00 H new ATOM 315 N GLY A 315 7.708 -24.885 -3.150 1.00 25.00 N ATOM 316 CA GLY A 315 7.738 -25.959 -2.175 1.00 25.00 C ATOM 317 C GLY A 315 6.426 -26.717 -2.116 1.00 25.00 C ATOM 318 O GLY A 315 6.409 -27.880 -1.735 1.00 25.00 O ATOM 0 H GLY A 315 7.809 -23.951 -2.754 1.00 25.00 H new ATOM 0 HA2 GLY A 315 8.544 -26.650 -2.423 1.00 25.00 H new ATOM 0 HA3 GLY A 315 7.962 -25.548 -1.191 1.00 25.00 H new ATOM 322 N GLU A 316 5.329 -26.087 -2.514 1.00 25.00 N ATOM 323 CA GLU A 316 4.047 -26.787 -2.555 1.00 25.00 C ATOM 324 C GLU A 316 4.009 -27.769 -3.716 1.00 25.00 C ATOM 325 O GLU A 316 3.410 -28.809 -3.602 1.00 25.00 O ATOM 326 CB GLU A 316 2.878 -25.814 -2.717 1.00 25.00 C ATOM 327 CG GLU A 316 2.613 -24.966 -1.497 1.00 25.00 C ATOM 328 CD GLU A 316 2.336 -25.812 -0.251 1.00 25.00 C ATOM 329 OE1 GLU A 316 1.619 -26.836 -0.354 1.00 25.00 O ATOM 330 OE2 GLU A 316 2.888 -25.478 0.827 1.00 25.00 O ATOM 0 H GLU A 316 5.297 -25.111 -2.808 1.00 25.00 H new ATOM 0 HA GLU A 316 3.948 -27.316 -1.607 1.00 25.00 H new ATOM 0 HB2 GLU A 316 3.078 -25.160 -3.565 1.00 25.00 H new ATOM 0 HB3 GLU A 316 1.978 -26.380 -2.956 1.00 25.00 H new ATOM 0 HG2 GLU A 316 3.472 -24.321 -1.312 1.00 25.00 H new ATOM 0 HG3 GLU A 316 1.760 -24.314 -1.688 1.00 25.00 H new ATOM 337 N LEU A 317 4.649 -27.407 -4.820 1.00 25.00 N ATOM 338 CA LEU A 317 4.681 -28.211 -6.044 1.00 25.00 C ATOM 339 C LEU A 317 5.617 -29.399 -5.877 1.00 25.00 C ATOM 340 O LEU A 317 5.552 -30.402 -6.587 1.00 25.00 O ATOM 341 CB LEU A 317 5.088 -27.348 -7.247 1.00 25.00 C ATOM 342 CG LEU A 317 4.021 -26.382 -7.817 1.00 25.00 C ATOM 343 CD1 LEU A 317 3.615 -25.232 -6.864 1.00 25.00 C ATOM 344 CD2 LEU A 317 4.570 -25.781 -9.111 1.00 25.00 C ATOM 0 H LEU A 317 5.170 -26.533 -4.896 1.00 25.00 H new ATOM 0 HA LEU A 317 3.679 -28.596 -6.233 1.00 25.00 H new ATOM 0 HB2 LEU A 317 5.959 -26.759 -6.961 1.00 25.00 H new ATOM 0 HB3 LEU A 317 5.404 -28.014 -8.050 1.00 25.00 H new ATOM 0 HG LEU A 317 3.117 -26.971 -7.975 1.00 25.00 H new ATOM 0 HD11 LEU A 317 2.864 -24.607 -7.347 1.00 25.00 H new ATOM 0 HD12 LEU A 317 3.203 -25.649 -5.945 1.00 25.00 H new ATOM 0 HD13 LEU A 317 4.492 -24.629 -6.628 1.00 25.00 H new ATOM 0 HD21 LEU A 317 3.836 -25.095 -9.534 1.00 25.00 H new ATOM 0 HD22 LEU A 317 5.492 -25.240 -8.898 1.00 25.00 H new ATOM 0 HD23 LEU A 317 4.774 -26.579 -9.825 1.00 25.00 H new ATOM 356 N ARG A 318 6.518 -29.272 -4.918 1.00 25.00 N ATOM 357 CA ARG A 318 7.465 -30.323 -4.580 1.00 25.00 C ATOM 358 C ARG A 318 6.867 -31.677 -4.161 1.00 25.00 C ATOM 359 O ARG A 318 7.603 -32.635 -4.130 1.00 25.00 O ATOM 360 CB ARG A 318 8.441 -29.792 -3.514 1.00 25.00 C ATOM 361 CG ARG A 318 9.887 -29.836 -3.991 1.00 25.00 C ATOM 362 CD ARG A 318 10.599 -31.087 -3.495 1.00 25.00 C ATOM 363 NE ARG A 318 11.462 -31.699 -4.522 1.00 25.00 N ATOM 364 CZ ARG A 318 11.121 -32.720 -5.307 1.00 25.00 C ATOM 365 NH1 ARG A 318 9.979 -33.310 -5.236 1.00 25.00 N ATOM 366 NH2 ARG A 318 11.952 -33.170 -6.201 1.00 25.00 N ATOM 0 H ARG A 318 6.614 -28.432 -4.348 1.00 25.00 H new ATOM 0 HA ARG A 318 7.981 -30.561 -5.510 1.00 25.00 H new ATOM 0 HB2 ARG A 318 8.175 -28.767 -3.258 1.00 25.00 H new ATOM 0 HB3 ARG A 318 8.341 -30.384 -2.604 1.00 25.00 H new ATOM 0 HG2 ARG A 318 9.913 -29.809 -5.080 1.00 25.00 H new ATOM 0 HG3 ARG A 318 10.415 -28.951 -3.637 1.00 25.00 H new ATOM 0 HD2 ARG A 318 11.203 -30.834 -2.623 1.00 25.00 H new ATOM 0 HD3 ARG A 318 9.857 -31.816 -3.169 1.00 25.00 H new ATOM 0 HE ARG A 318 12.397 -31.309 -4.641 1.00 25.00 H new ATOM 0 HH11 ARG A 318 9.286 -33.000 -4.555 1.00 25.00 H new ATOM 0 HH12 ARG A 318 9.767 -34.088 -5.861 1.00 25.00 H new ATOM 0 HH21 ARG A 318 12.872 -32.741 -6.304 1.00 25.00 H new ATOM 0 HH22 ARG A 318 11.684 -33.952 -6.798 1.00 25.00 H new ATOM 380 N LYS A 319 5.606 -31.766 -3.755 1.00 25.00 N ATOM 381 CA LYS A 319 5.045 -33.092 -3.421 1.00 25.00 C ATOM 382 C LYS A 319 5.101 -34.026 -4.647 1.00 25.00 C ATOM 383 O LYS A 319 5.305 -35.230 -4.481 1.00 25.00 O ATOM 384 CB LYS A 319 3.589 -32.997 -2.946 1.00 25.00 C ATOM 385 CG LYS A 319 3.322 -31.890 -1.943 1.00 25.00 C ATOM 386 CD LYS A 319 1.845 -31.833 -1.593 1.00 25.00 C ATOM 387 CE LYS A 319 1.513 -30.575 -0.798 1.00 25.00 C ATOM 388 NZ LYS A 319 1.440 -29.375 -1.692 1.00 25.00 N ATOM 0 H LYS A 319 4.966 -30.979 -3.648 1.00 25.00 H new ATOM 0 HA LYS A 319 5.652 -33.495 -2.610 1.00 25.00 H new ATOM 0 HB2 LYS A 319 2.947 -32.846 -3.814 1.00 25.00 H new ATOM 0 HB3 LYS A 319 3.303 -33.950 -2.500 1.00 25.00 H new ATOM 0 HG2 LYS A 319 3.909 -32.060 -1.041 1.00 25.00 H new ATOM 0 HG3 LYS A 319 3.641 -30.933 -2.356 1.00 25.00 H new ATOM 0 HD2 LYS A 319 1.251 -31.856 -2.507 1.00 25.00 H new ATOM 0 HD3 LYS A 319 1.572 -32.715 -1.013 1.00 25.00 H new ATOM 0 HE2 LYS A 319 0.561 -30.707 -0.283 1.00 25.00 H new ATOM 0 HE3 LYS A 319 2.271 -30.415 -0.031 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 1.467 -28.510 -1.115 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 2.248 -29.380 -2.347 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 0.554 -29.400 -2.236 1.00 25.00 H new ATOM 402 N GLU A 320 4.967 -33.434 -5.834 1.00 25.00 N ATOM 403 CA GLU A 320 5.009 -34.117 -7.151 1.00 25.00 C ATOM 404 C GLU A 320 3.862 -35.128 -7.431 1.00 25.00 C ATOM 405 O GLU A 320 3.301 -35.734 -6.519 1.00 25.00 O ATOM 406 CB GLU A 320 6.367 -34.825 -7.386 1.00 25.00 C ATOM 407 CG GLU A 320 7.515 -33.896 -7.769 1.00 25.00 C ATOM 408 CD GLU A 320 8.735 -34.674 -8.289 1.00 25.00 C ATOM 409 OE1 GLU A 320 8.634 -35.287 -9.370 1.00 25.00 O ATOM 410 OE2 GLU A 320 9.805 -34.648 -7.626 1.00 25.00 O ATOM 0 H GLU A 320 4.820 -32.428 -5.921 1.00 25.00 H new ATOM 0 HA GLU A 320 4.869 -33.297 -7.855 1.00 25.00 H new ATOM 0 HB2 GLU A 320 6.641 -35.364 -6.479 1.00 25.00 H new ATOM 0 HB3 GLU A 320 6.242 -35.568 -8.173 1.00 25.00 H new ATOM 0 HG2 GLU A 320 7.177 -33.198 -8.535 1.00 25.00 H new ATOM 0 HG3 GLU A 320 7.806 -33.302 -6.902 1.00 25.00 H new ATOM 417 N PRO A 321 3.534 -35.367 -8.726 1.00 25.00 N ATOM 418 CA PRO A 321 4.059 -34.765 -9.965 1.00 25.00 C ATOM 419 C PRO A 321 3.409 -33.436 -10.384 1.00 25.00 C ATOM 420 O PRO A 321 4.067 -32.580 -10.957 1.00 25.00 O ATOM 421 CB PRO A 321 3.772 -35.850 -11.005 1.00 25.00 C ATOM 422 CG PRO A 321 2.501 -36.481 -10.540 1.00 25.00 C ATOM 423 CD PRO A 321 2.539 -36.420 -9.019 1.00 25.00 C ATOM 0 HA PRO A 321 5.107 -34.491 -9.844 1.00 25.00 H new ATOM 0 HB2 PRO A 321 3.663 -35.425 -12.003 1.00 25.00 H new ATOM 0 HB3 PRO A 321 4.582 -36.577 -11.055 1.00 25.00 H new ATOM 0 HG2 PRO A 321 1.634 -35.948 -10.931 1.00 25.00 H new ATOM 0 HG3 PRO A 321 2.426 -37.511 -10.888 1.00 25.00 H new ATOM 0 HD2 PRO A 321 1.562 -36.171 -8.605 1.00 25.00 H new ATOM 0 HD3 PRO A 321 2.833 -37.377 -8.589 1.00 25.00 H new ATOM 431 N SER A 322 2.106 -33.300 -10.175 1.00 25.00 N ATOM 432 CA SER A 322 1.371 -32.100 -10.590 1.00 25.00 C ATOM 433 C SER A 322 1.497 -30.957 -9.595 1.00 25.00 C ATOM 434 O SER A 322 1.476 -29.783 -9.963 1.00 25.00 O ATOM 435 CB SER A 322 -0.104 -32.445 -10.762 1.00 25.00 C ATOM 436 OG SER A 322 -0.249 -33.547 -11.646 1.00 25.00 O ATOM 0 H SER A 322 1.529 -34.007 -9.719 1.00 25.00 H new ATOM 0 HA SER A 322 1.809 -31.766 -11.531 1.00 25.00 H new ATOM 0 HB2 SER A 322 -0.544 -32.685 -9.794 1.00 25.00 H new ATOM 0 HB3 SER A 322 -0.644 -31.582 -11.153 1.00 25.00 H new ATOM 0 HG SER A 322 -1.200 -33.761 -11.748 1.00 25.00 H new ATOM 442 N LEU A 323 1.552 -31.332 -8.327 1.00 25.00 N ATOM 443 CA LEU A 323 1.605 -30.426 -7.201 1.00 25.00 C ATOM 444 C LEU A 323 2.159 -31.353 -6.145 1.00 25.00 C ATOM 445 O LEU A 323 1.753 -32.533 -6.220 1.00 25.00 O ATOM 446 CB LEU A 323 0.194 -29.960 -6.824 1.00 25.00 C ATOM 447 CG LEU A 323 0.088 -29.192 -5.505 1.00 25.00 C ATOM 448 CD1 LEU A 323 0.684 -27.795 -5.619 1.00 25.00 C ATOM 449 CD2 LEU A 323 -1.376 -29.092 -5.090 1.00 25.00 C ATOM 450 OXT LEU A 323 2.998 -30.960 -5.332 1.00 25.00 O ATOM 0 H LEU A 323 1.561 -32.313 -8.048 1.00 25.00 H new ATOM 0 HA LEU A 323 2.180 -29.514 -7.363 1.00 25.00 H new ATOM 0 HB2 LEU A 323 -0.188 -29.327 -7.625 1.00 25.00 H new ATOM 0 HB3 LEU A 323 -0.456 -30.833 -6.770 1.00 25.00 H new ATOM 0 HG LEU A 323 0.655 -29.738 -4.751 1.00 25.00 H new ATOM 0 HD11 LEU A 323 0.590 -27.280 -4.663 1.00 25.00 H new ATOM 0 HD12 LEU A 323 1.737 -27.870 -5.889 1.00 25.00 H new ATOM 0 HD13 LEU A 323 0.151 -27.234 -6.387 1.00 25.00 H new ATOM 0 HD21 LEU A 323 -1.451 -28.545 -4.150 1.00 25.00 H new ATOM 0 HD22 LEU A 323 -1.938 -28.566 -5.862 1.00 25.00 H new ATOM 0 HD23 LEU A 323 -1.787 -30.093 -4.961 1.00 25.00 H new TER 462 LEU A 323