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 -36:sc= 0.438 USER MOD Single : A 299 ASN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 302 LYS NZ :NH3+ 179:sc= 0 (180deg=-3.02e-05) 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+ -140:sc= 0.329 (180deg=-0.279) USER MOD Single : A 308 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 312 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 319 LYS NZ :NH3+ 155:sc= 1.18 (180deg=0.746) USER MOD Single : A 322 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 13.671 0.821 3.464 1.00 25.00 N ATOM 2 CA THR A 298 14.755 -0.196 3.330 1.00 25.00 C ATOM 3 C THR A 298 14.350 -1.296 2.347 1.00 25.00 C ATOM 4 O THR A 298 13.594 -2.204 2.683 1.00 25.00 O ATOM 5 CB THR A 298 15.051 -0.832 4.705 1.00 25.00 C ATOM 6 OG1 THR A 298 13.822 -1.042 5.402 1.00 25.00 O ATOM 7 CG2 THR A 298 15.917 0.079 5.557 1.00 25.00 C ATOM 0 HA THR A 298 15.646 0.305 2.953 1.00 25.00 H new ATOM 0 HB THR A 298 15.575 -1.772 4.533 1.00 25.00 H new ATOM 0 HG1 THR A 298 13.207 -0.303 5.211 1.00 25.00 H new ATOM 0 HG21 THR A 298 16.108 -0.396 6.519 1.00 25.00 H new ATOM 0 HG22 THR A 298 16.863 0.262 5.048 1.00 25.00 H new ATOM 0 HG23 THR A 298 15.402 1.026 5.716 1.00 25.00 H new ATOM 17 N ASN A 299 14.839 -1.208 1.114 1.00 25.00 N ATOM 18 CA ASN A 299 14.398 -2.116 0.040 1.00 25.00 C ATOM 19 C ASN A 299 14.742 -3.582 0.288 1.00 25.00 C ATOM 20 O ASN A 299 14.000 -4.471 -0.117 1.00 25.00 O ATOM 21 CB ASN A 299 14.993 -1.670 -1.304 1.00 25.00 C ATOM 22 CG ASN A 299 14.445 -0.336 -1.763 1.00 25.00 C ATOM 23 OD1 ASN A 299 13.609 0.257 -1.095 1.00 25.00 O ATOM 24 ND2 ASN A 299 14.921 0.147 -2.875 1.00 25.00 N ATOM 0 H ASN A 299 15.538 -0.523 0.826 1.00 25.00 H new ATOM 0 HA ASN A 299 13.310 -2.051 0.021 1.00 25.00 H new ATOM 0 HB2 ASN A 299 16.077 -1.603 -1.214 1.00 25.00 H new ATOM 0 HB3 ASN A 299 14.782 -2.426 -2.060 1.00 25.00 H new ATOM 0 HD21 ASN A 299 14.597 1.051 -3.218 1.00 25.00 H new ATOM 0 HD22 ASN A 299 15.617 -0.379 -3.403 1.00 25.00 H new ATOM 31 N ARG A 300 15.826 -3.830 1.010 1.00 25.00 N ATOM 32 CA ARG A 300 16.250 -5.201 1.334 1.00 25.00 C ATOM 33 C ARG A 300 15.150 -5.988 2.060 1.00 25.00 C ATOM 34 O ARG A 300 15.015 -7.191 1.870 1.00 25.00 O ATOM 35 CB ARG A 300 17.537 -5.154 2.180 1.00 25.00 C ATOM 36 CG ARG A 300 18.326 -6.475 2.229 1.00 25.00 C ATOM 37 CD ARG A 300 19.661 -6.283 2.973 1.00 25.00 C ATOM 38 NE ARG A 300 20.528 -7.477 2.897 1.00 25.00 N ATOM 39 CZ ARG A 300 21.753 -7.574 3.417 1.00 25.00 C ATOM 40 NH1 ARG A 300 22.318 -6.591 4.074 1.00 25.00 N ATOM 41 NH2 ARG A 300 22.422 -8.683 3.271 1.00 25.00 N ATOM 0 H ARG A 300 16.434 -3.103 1.387 1.00 25.00 H new ATOM 0 HA ARG A 300 16.448 -5.725 0.399 1.00 25.00 H new ATOM 0 HB2 ARG A 300 18.187 -4.373 1.784 1.00 25.00 H new ATOM 0 HB3 ARG A 300 17.276 -4.865 3.198 1.00 25.00 H new ATOM 0 HG2 ARG A 300 17.732 -7.241 2.728 1.00 25.00 H new ATOM 0 HG3 ARG A 300 18.516 -6.829 1.216 1.00 25.00 H new ATOM 0 HD2 ARG A 300 20.189 -5.428 2.551 1.00 25.00 H new ATOM 0 HD3 ARG A 300 19.460 -6.050 4.019 1.00 25.00 H new ATOM 0 HE ARG A 300 20.160 -8.293 2.408 1.00 25.00 H new ATOM 0 HH11 ARG A 300 21.819 -5.711 4.203 1.00 25.00 H new ATOM 0 HH12 ARG A 300 23.257 -6.706 4.456 1.00 25.00 H new ATOM 0 HH21 ARG A 300 22.008 -9.465 2.764 1.00 25.00 H new ATOM 0 HH22 ARG A 300 23.359 -8.769 3.664 1.00 25.00 H new ATOM 55 N ARG A 301 14.333 -5.305 2.856 1.00 25.00 N ATOM 56 CA ARG A 301 13.238 -5.970 3.579 1.00 25.00 C ATOM 57 C ARG A 301 12.096 -6.362 2.639 1.00 25.00 C ATOM 58 O ARG A 301 11.478 -7.402 2.829 1.00 25.00 O ATOM 59 CB ARG A 301 12.699 -5.068 4.706 1.00 25.00 C ATOM 60 CG ARG A 301 13.728 -4.732 5.811 1.00 25.00 C ATOM 61 CD ARG A 301 14.130 -5.958 6.664 1.00 25.00 C ATOM 62 NE ARG A 301 13.027 -6.457 7.513 1.00 25.00 N ATOM 63 CZ ARG A 301 12.814 -6.118 8.785 1.00 25.00 C ATOM 64 NH1 ARG A 301 13.580 -5.271 9.431 1.00 25.00 N ATOM 65 NH2 ARG A 301 11.808 -6.647 9.423 1.00 25.00 N ATOM 0 H ARG A 301 14.401 -4.301 3.020 1.00 25.00 H new ATOM 0 HA ARG A 301 13.648 -6.881 4.015 1.00 25.00 H new ATOM 0 HB2 ARG A 301 12.340 -4.137 4.268 1.00 25.00 H new ATOM 0 HB3 ARG A 301 11.840 -5.557 5.165 1.00 25.00 H new ATOM 0 HG2 ARG A 301 14.621 -4.310 5.350 1.00 25.00 H new ATOM 0 HG3 ARG A 301 13.313 -3.964 6.464 1.00 25.00 H new ATOM 0 HD2 ARG A 301 14.464 -6.759 6.004 1.00 25.00 H new ATOM 0 HD3 ARG A 301 14.977 -5.692 7.297 1.00 25.00 H new ATOM 0 HE ARG A 301 12.374 -7.116 7.090 1.00 25.00 H new ATOM 0 HH11 ARG A 301 14.377 -4.842 8.960 1.00 25.00 H new ATOM 0 HH12 ARG A 301 13.379 -5.041 10.404 1.00 25.00 H new ATOM 0 HH21 ARG A 301 11.196 -7.311 8.949 1.00 25.00 H new ATOM 0 HH22 ARG A 301 11.633 -6.397 10.396 1.00 25.00 H new ATOM 79 N LYS A 302 11.835 -5.554 1.616 1.00 25.00 N ATOM 80 CA LYS A 302 10.793 -5.883 0.628 1.00 25.00 C ATOM 81 C LYS A 302 11.227 -7.093 -0.175 1.00 25.00 C ATOM 82 O LYS A 302 10.516 -8.081 -0.233 1.00 25.00 O ATOM 83 CB LYS A 302 10.538 -4.712 -0.339 1.00 25.00 C ATOM 84 CG LYS A 302 9.746 -3.526 0.241 1.00 25.00 C ATOM 85 CD LYS A 302 8.262 -3.878 0.449 1.00 25.00 C ATOM 86 CE LYS A 302 7.411 -2.636 0.782 1.00 25.00 C ATOM 87 NZ LYS A 302 7.206 -1.723 -0.411 1.00 25.00 N ATOM 0 H LYS A 302 12.321 -4.674 1.443 1.00 25.00 H new ATOM 0 HA LYS A 302 9.871 -6.090 1.171 1.00 25.00 H new ATOM 0 HB2 LYS A 302 11.500 -4.343 -0.695 1.00 25.00 H new ATOM 0 HB3 LYS A 302 10.001 -5.093 -1.208 1.00 25.00 H new ATOM 0 HG2 LYS A 302 10.185 -3.226 1.192 1.00 25.00 H new ATOM 0 HG3 LYS A 302 9.826 -2.672 -0.431 1.00 25.00 H new ATOM 0 HD2 LYS A 302 7.873 -4.352 -0.452 1.00 25.00 H new ATOM 0 HD3 LYS A 302 8.172 -4.605 1.256 1.00 25.00 H new ATOM 0 HE2 LYS A 302 6.440 -2.958 1.158 1.00 25.00 H new ATOM 0 HE3 LYS A 302 7.893 -2.076 1.583 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 6.614 -0.915 -0.132 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 8.128 -1.377 -0.746 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 6.736 -2.250 -1.175 1.00 25.00 H new HETATM 101 N SEP A 303 12.404 -7.023 -0.773 1.00 25.00 N HETATM 102 CA SEP A 303 12.890 -8.106 -1.623 1.00 25.00 C HETATM 103 CB SEP A 303 14.226 -7.706 -2.230 1.00 25.00 C HETATM 104 OG SEP A 303 14.121 -6.431 -2.842 1.00 25.00 O HETATM 105 C SEP A 303 13.066 -9.408 -0.857 1.00 25.00 C HETATM 106 O SEP A 303 12.819 -10.485 -1.386 1.00 25.00 O HETATM 107 P SEP A 303 13.773 -6.634 -4.388 1.00 25.00 P HETATM 108 O1P SEP A 303 14.793 -7.379 -5.006 1.00 0.00 O HETATM 109 O2P SEP A 303 13.664 -5.379 -5.014 1.00 0.00 O HETATM 110 O3P SEP A 303 12.552 -7.322 -4.506 1.00 0.00 O HETATM 0 HB3 SEP A 303 14.994 -7.685 -1.457 1.00 25.00 H new HETATM 0 HB2 SEP A 303 14.536 -8.447 -2.967 1.00 25.00 H new HETATM 0 HA SEP A 303 12.143 -8.274 -2.399 1.00 25.00 H new HETATM 0 H SEP A 303 12.953 -6.170 -0.670 1.00 25.00 H new ATOM 115 N GLY A 304 13.470 -9.304 0.403 1.00 25.00 N ATOM 116 CA GLY A 304 13.695 -10.485 1.219 1.00 25.00 C ATOM 117 C GLY A 304 12.455 -11.333 1.422 1.00 25.00 C ATOM 118 O GLY A 304 12.568 -12.544 1.587 1.00 25.00 O ATOM 0 H GLY A 304 13.647 -8.419 0.878 1.00 25.00 H new ATOM 0 HA2 GLY A 304 14.469 -11.095 0.753 1.00 25.00 H new ATOM 0 HA3 GLY A 304 14.076 -10.176 2.192 1.00 25.00 H new ATOM 122 N LYS A 305 11.274 -10.723 1.379 1.00 25.00 N ATOM 123 CA LYS A 305 10.026 -11.483 1.518 1.00 25.00 C ATOM 124 C LYS A 305 9.863 -12.404 0.326 1.00 25.00 C ATOM 125 O LYS A 305 9.766 -13.611 0.470 1.00 25.00 O ATOM 126 CB LYS A 305 8.806 -10.553 1.573 1.00 25.00 C ATOM 127 CG LYS A 305 8.370 -10.162 2.973 1.00 25.00 C ATOM 128 CD LYS A 305 7.144 -9.244 2.900 1.00 25.00 C ATOM 129 CE LYS A 305 6.356 -9.218 4.216 1.00 25.00 C ATOM 130 NZ LYS A 305 5.546 -10.481 4.421 1.00 25.00 N ATOM 0 H LYS A 305 11.150 -9.719 1.251 1.00 25.00 H new ATOM 0 HA LYS A 305 10.083 -12.050 2.447 1.00 25.00 H new ATOM 0 HB2 LYS A 305 9.031 -9.647 1.011 1.00 25.00 H new ATOM 0 HB3 LYS A 305 7.971 -11.041 1.070 1.00 25.00 H new ATOM 0 HG2 LYS A 305 8.133 -11.054 3.552 1.00 25.00 H new ATOM 0 HG3 LYS A 305 9.185 -9.654 3.489 1.00 25.00 H new ATOM 0 HD2 LYS A 305 7.465 -8.232 2.651 1.00 25.00 H new ATOM 0 HD3 LYS A 305 6.490 -9.578 2.094 1.00 25.00 H new ATOM 0 HE2 LYS A 305 7.047 -9.092 5.049 1.00 25.00 H new ATOM 0 HE3 LYS A 305 5.689 -8.356 4.222 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 5.030 -10.420 5.322 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 4.868 -10.589 3.640 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 6.183 -11.303 4.442 1.00 25.00 H new ATOM 144 N TYR A 306 9.823 -11.811 -0.852 1.00 25.00 N ATOM 145 CA TYR A 306 9.556 -12.548 -2.080 1.00 25.00 C ATOM 146 C TYR A 306 10.642 -13.550 -2.408 1.00 25.00 C ATOM 147 O TYR A 306 10.366 -14.629 -2.895 1.00 25.00 O ATOM 148 CB TYR A 306 9.400 -11.556 -3.220 1.00 25.00 C ATOM 149 CG TYR A 306 8.423 -10.466 -2.865 1.00 25.00 C ATOM 150 CD1 TYR A 306 7.042 -10.741 -2.770 1.00 25.00 C ATOM 151 CD2 TYR A 306 8.871 -9.160 -2.585 1.00 25.00 C ATOM 152 CE1 TYR A 306 6.122 -9.719 -2.415 1.00 25.00 C ATOM 153 CE2 TYR A 306 7.951 -8.134 -2.237 1.00 25.00 C ATOM 154 CZ TYR A 306 6.584 -8.429 -2.158 1.00 25.00 C ATOM 155 OH TYR A 306 5.696 -7.444 -1.815 1.00 25.00 O ATOM 0 H TYR A 306 9.973 -10.811 -0.988 1.00 25.00 H new ATOM 0 HA TYR A 306 8.639 -13.119 -1.937 1.00 25.00 H new ATOM 0 HB2 TYR A 306 10.369 -11.116 -3.458 1.00 25.00 H new ATOM 0 HB3 TYR A 306 9.058 -12.077 -4.114 1.00 25.00 H new ATOM 0 HD1 TYR A 306 6.681 -11.739 -2.969 1.00 25.00 H new ATOM 0 HD2 TYR A 306 9.926 -8.936 -2.635 1.00 25.00 H new ATOM 0 HE1 TYR A 306 5.067 -9.941 -2.344 1.00 25.00 H new ATOM 0 HE2 TYR A 306 8.304 -7.133 -2.035 1.00 25.00 H new ATOM 0 HH TYR A 306 6.180 -6.604 -1.668 1.00 25.00 H new ATOM 165 N LYS A 307 11.882 -13.218 -2.081 1.00 25.00 N ATOM 166 CA LYS A 307 12.989 -14.142 -2.311 1.00 25.00 C ATOM 167 C LYS A 307 12.825 -15.411 -1.471 1.00 25.00 C ATOM 168 O LYS A 307 13.255 -16.477 -1.867 1.00 25.00 O ATOM 169 CB LYS A 307 14.313 -13.445 -2.001 1.00 25.00 C ATOM 170 CG LYS A 307 15.536 -14.045 -2.729 1.00 25.00 C ATOM 171 CD LYS A 307 15.756 -13.424 -4.129 1.00 25.00 C ATOM 172 CE LYS A 307 15.140 -14.253 -5.268 1.00 25.00 C ATOM 173 NZ LYS A 307 15.868 -15.541 -5.528 1.00 25.00 N ATOM 0 H LYS A 307 12.148 -12.328 -1.661 1.00 25.00 H new ATOM 0 HA LYS A 307 12.988 -14.442 -3.359 1.00 25.00 H new ATOM 0 HB2 LYS A 307 14.227 -12.392 -2.269 1.00 25.00 H new ATOM 0 HB3 LYS A 307 14.489 -13.487 -0.926 1.00 25.00 H new ATOM 0 HG2 LYS A 307 16.428 -13.890 -2.122 1.00 25.00 H new ATOM 0 HG3 LYS A 307 15.402 -15.122 -2.830 1.00 25.00 H new ATOM 0 HD2 LYS A 307 15.327 -12.422 -4.146 1.00 25.00 H new ATOM 0 HD3 LYS A 307 16.826 -13.315 -4.306 1.00 25.00 H new ATOM 0 HE2 LYS A 307 14.101 -14.474 -5.026 1.00 25.00 H new ATOM 0 HE3 LYS A 307 15.135 -13.656 -6.180 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 15.923 -15.708 -6.553 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 16.829 -15.482 -5.134 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 15.356 -16.326 -5.077 1.00 25.00 H new ATOM 187 N LYS A 308 12.189 -15.293 -0.312 1.00 25.00 N ATOM 188 CA LYS A 308 11.870 -16.470 0.505 1.00 25.00 C ATOM 189 C LYS A 308 10.663 -17.222 -0.041 1.00 25.00 C ATOM 190 O LYS A 308 10.624 -18.446 -0.006 1.00 25.00 O ATOM 191 CB LYS A 308 11.629 -16.064 1.960 1.00 25.00 C ATOM 192 CG LYS A 308 12.604 -16.717 2.940 1.00 25.00 C ATOM 193 CD LYS A 308 14.052 -16.258 2.713 1.00 25.00 C ATOM 194 CE LYS A 308 15.003 -17.006 3.641 1.00 25.00 C ATOM 195 NZ LYS A 308 16.437 -16.649 3.368 1.00 25.00 N ATOM 0 H LYS A 308 11.884 -14.405 0.086 1.00 25.00 H new ATOM 0 HA LYS A 308 12.728 -17.141 0.463 1.00 25.00 H new ATOM 0 HB2 LYS A 308 11.710 -14.980 2.046 1.00 25.00 H new ATOM 0 HB3 LYS A 308 10.610 -16.331 2.240 1.00 25.00 H new ATOM 0 HG2 LYS A 308 12.305 -16.478 3.961 1.00 25.00 H new ATOM 0 HG3 LYS A 308 12.548 -17.801 2.837 1.00 25.00 H new ATOM 0 HD2 LYS A 308 14.336 -16.432 1.675 1.00 25.00 H new ATOM 0 HD3 LYS A 308 14.131 -15.185 2.890 1.00 25.00 H new ATOM 0 HE2 LYS A 308 14.760 -16.772 4.677 1.00 25.00 H new ATOM 0 HE3 LYS A 308 14.865 -18.080 3.516 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 17.056 -17.176 4.017 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 16.675 -16.895 2.386 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 16.574 -15.628 3.512 1.00 25.00 H new ATOM 209 N VAL A 309 9.686 -16.481 -0.538 1.00 25.00 N ATOM 210 CA VAL A 309 8.463 -17.073 -1.084 1.00 25.00 C ATOM 211 C VAL A 309 8.776 -17.853 -2.350 1.00 25.00 C ATOM 212 O VAL A 309 8.191 -18.878 -2.576 1.00 25.00 O ATOM 213 CB VAL A 309 7.382 -15.986 -1.337 1.00 25.00 C ATOM 214 CG1 VAL A 309 6.166 -16.547 -2.078 1.00 25.00 C ATOM 215 CG2 VAL A 309 6.924 -15.435 -0.011 1.00 25.00 C ATOM 0 H VAL A 309 9.711 -15.462 -0.577 1.00 25.00 H new ATOM 0 HA VAL A 309 8.056 -17.769 -0.350 1.00 25.00 H new ATOM 0 HB VAL A 309 7.829 -15.209 -1.957 1.00 25.00 H new ATOM 0 HG11 VAL A 309 5.436 -15.752 -2.233 1.00 25.00 H new ATOM 0 HG12 VAL A 309 6.480 -16.945 -3.043 1.00 25.00 H new ATOM 0 HG13 VAL A 309 5.715 -17.343 -1.486 1.00 25.00 H new ATOM 0 HG21 VAL A 309 6.165 -14.671 -0.177 1.00 25.00 H new ATOM 0 HG22 VAL A 309 6.503 -16.240 0.592 1.00 25.00 H new ATOM 0 HG23 VAL A 309 7.773 -14.995 0.513 1.00 25.00 H new ATOM 225 N GLU A 310 9.790 -17.441 -3.090 1.00 25.00 N ATOM 226 CA GLU A 310 10.259 -18.185 -4.266 1.00 25.00 C ATOM 227 C GLU A 310 10.472 -19.677 -3.957 1.00 25.00 C ATOM 228 O GLU A 310 10.172 -20.545 -4.766 1.00 25.00 O ATOM 229 CB GLU A 310 11.583 -17.562 -4.717 1.00 25.00 C ATOM 230 CG GLU A 310 12.178 -18.127 -5.991 1.00 25.00 C ATOM 231 CD GLU A 310 13.554 -17.542 -6.245 1.00 25.00 C ATOM 232 OE1 GLU A 310 14.525 -17.977 -5.582 1.00 25.00 O ATOM 233 OE2 GLU A 310 13.661 -16.544 -6.994 1.00 25.00 O ATOM 0 H GLU A 310 10.315 -16.587 -2.902 1.00 25.00 H new ATOM 0 HA GLU A 310 9.503 -18.123 -5.048 1.00 25.00 H new ATOM 0 HB2 GLU A 310 11.431 -16.491 -4.853 1.00 25.00 H new ATOM 0 HB3 GLU A 310 12.311 -17.681 -3.914 1.00 25.00 H new ATOM 0 HG2 GLU A 310 12.247 -19.212 -5.916 1.00 25.00 H new ATOM 0 HG3 GLU A 310 11.522 -17.907 -6.833 1.00 25.00 H new ATOM 240 N ILE A 311 10.964 -19.966 -2.759 1.00 25.00 N ATOM 241 CA ILE A 311 11.235 -21.341 -2.345 1.00 25.00 C ATOM 242 C ILE A 311 9.966 -22.011 -1.783 1.00 25.00 C ATOM 243 O ILE A 311 9.821 -23.230 -1.818 1.00 25.00 O ATOM 244 CB ILE A 311 12.376 -21.359 -1.272 1.00 25.00 C ATOM 245 CG1 ILE A 311 13.614 -20.584 -1.791 1.00 25.00 C ATOM 246 CG2 ILE A 311 12.774 -22.809 -0.886 1.00 25.00 C ATOM 247 CD1 ILE A 311 14.272 -21.138 -3.089 1.00 25.00 C ATOM 0 H ILE A 311 11.185 -19.264 -2.052 1.00 25.00 H new ATOM 0 HA ILE A 311 11.555 -21.906 -3.220 1.00 25.00 H new ATOM 0 HB ILE A 311 11.996 -20.868 -0.376 1.00 25.00 H new ATOM 0 HG12 ILE A 311 13.322 -19.549 -1.969 1.00 25.00 H new ATOM 0 HG13 ILE A 311 14.367 -20.572 -1.003 1.00 25.00 H new ATOM 0 HG21 ILE A 311 13.568 -22.782 -0.140 1.00 25.00 H new ATOM 0 HG22 ILE A 311 11.907 -23.327 -0.475 1.00 25.00 H new ATOM 0 HG23 ILE A 311 13.126 -23.338 -1.772 1.00 25.00 H new ATOM 0 HD11 ILE A 311 15.127 -20.517 -3.357 1.00 25.00 H new ATOM 0 HD12 ILE A 311 14.606 -22.162 -2.919 1.00 25.00 H new ATOM 0 HD13 ILE A 311 13.544 -21.123 -3.901 1.00 25.00 H new ATOM 259 N LYS A 312 9.054 -21.209 -1.248 1.00 25.00 N ATOM 260 CA LYS A 312 7.821 -21.725 -0.656 1.00 25.00 C ATOM 261 C LYS A 312 6.778 -22.037 -1.697 1.00 25.00 C ATOM 262 O LYS A 312 6.147 -23.077 -1.615 1.00 25.00 O ATOM 263 CB LYS A 312 7.241 -20.728 0.353 1.00 25.00 C ATOM 264 CG LYS A 312 7.814 -20.858 1.763 1.00 25.00 C ATOM 265 CD LYS A 312 7.483 -22.237 2.327 1.00 25.00 C ATOM 266 CE LYS A 312 7.746 -22.347 3.818 1.00 25.00 C ATOM 267 NZ LYS A 312 7.354 -23.723 4.298 1.00 25.00 N ATOM 0 H LYS A 312 9.144 -20.194 -1.211 1.00 25.00 H new ATOM 0 HA LYS A 312 8.086 -22.652 -0.147 1.00 25.00 H new ATOM 0 HB2 LYS A 312 7.422 -19.716 -0.009 1.00 25.00 H new ATOM 0 HB3 LYS A 312 6.160 -20.862 0.399 1.00 25.00 H new ATOM 0 HG2 LYS A 312 8.894 -20.713 1.742 1.00 25.00 H new ATOM 0 HG3 LYS A 312 7.400 -20.082 2.407 1.00 25.00 H new ATOM 0 HD2 LYS A 312 6.434 -22.461 2.131 1.00 25.00 H new ATOM 0 HD3 LYS A 312 8.073 -22.989 1.803 1.00 25.00 H new ATOM 0 HE2 LYS A 312 8.800 -22.164 4.027 1.00 25.00 H new ATOM 0 HE3 LYS A 312 7.178 -21.587 4.355 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 7.534 -23.799 5.319 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 6.343 -23.881 4.112 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 7.914 -24.439 3.794 1.00 25.00 H new ATOM 281 N GLU A 313 6.638 -21.170 -2.685 1.00 25.00 N ATOM 282 CA GLU A 313 5.711 -21.413 -3.792 1.00 25.00 C ATOM 283 C GLU A 313 6.107 -22.731 -4.462 1.00 25.00 C ATOM 284 O GLU A 313 5.291 -23.610 -4.711 1.00 25.00 O ATOM 285 CB GLU A 313 5.813 -20.312 -4.847 1.00 25.00 C ATOM 286 CG GLU A 313 5.421 -18.934 -4.393 1.00 25.00 C ATOM 287 CD GLU A 313 3.960 -18.769 -3.990 1.00 25.00 C ATOM 288 OE1 GLU A 313 3.563 -19.290 -2.923 1.00 25.00 O ATOM 289 OE2 GLU A 313 3.267 -17.965 -4.647 1.00 25.00 O ATOM 0 H GLU A 313 7.151 -20.291 -2.749 1.00 25.00 H new ATOM 0 HA GLU A 313 4.695 -21.440 -3.398 1.00 25.00 H new ATOM 0 HB2 GLU A 313 6.840 -20.276 -5.210 1.00 25.00 H new ATOM 0 HB3 GLU A 313 5.185 -20.587 -5.694 1.00 25.00 H new ATOM 0 HG2 GLU A 313 6.048 -18.657 -3.545 1.00 25.00 H new ATOM 0 HG3 GLU A 313 5.641 -18.229 -5.195 1.00 25.00 H new ATOM 296 N LEU A 314 7.405 -22.856 -4.712 1.00 25.00 N ATOM 297 CA LEU A 314 7.989 -24.040 -5.343 1.00 25.00 C ATOM 298 C LEU A 314 7.795 -25.285 -4.482 1.00 25.00 C ATOM 299 O LEU A 314 7.735 -26.399 -4.987 1.00 25.00 O ATOM 300 CB LEU A 314 9.483 -23.782 -5.571 1.00 25.00 C ATOM 301 CG LEU A 314 10.266 -24.856 -6.343 1.00 25.00 C ATOM 302 CD1 LEU A 314 11.225 -24.187 -7.325 1.00 25.00 C ATOM 303 CD2 LEU A 314 11.059 -25.757 -5.385 1.00 25.00 C ATOM 0 H LEU A 314 8.089 -22.135 -4.482 1.00 25.00 H new ATOM 0 HA LEU A 314 7.486 -24.221 -6.293 1.00 25.00 H new ATOM 0 HB2 LEU A 314 9.586 -22.838 -6.105 1.00 25.00 H new ATOM 0 HB3 LEU A 314 9.957 -23.651 -4.598 1.00 25.00 H new ATOM 0 HG LEU A 314 9.552 -25.475 -6.886 1.00 25.00 H new ATOM 0 HD11 LEU A 314 11.779 -24.951 -7.871 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.658 -23.577 -8.029 1.00 25.00 H new ATOM 0 HD13 LEU A 314 11.924 -23.554 -6.777 1.00 25.00 H new ATOM 0 HD21 LEU A 314 11.603 -26.508 -5.958 1.00 25.00 H new ATOM 0 HD22 LEU A 314 11.765 -25.152 -4.817 1.00 25.00 H new ATOM 0 HD23 LEU A 314 10.372 -26.252 -4.699 1.00 25.00 H new ATOM 315 N GLY A 315 7.675 -25.085 -3.178 1.00 25.00 N ATOM 316 CA GLY A 315 7.481 -26.189 -2.257 1.00 25.00 C ATOM 317 C GLY A 315 6.196 -26.953 -2.511 1.00 25.00 C ATOM 318 O GLY A 315 6.132 -28.141 -2.216 1.00 25.00 O ATOM 0 H GLY A 315 7.709 -24.166 -2.736 1.00 25.00 H new ATOM 0 HA2 GLY A 315 8.326 -26.873 -2.336 1.00 25.00 H new ATOM 0 HA3 GLY A 315 7.474 -25.807 -1.236 1.00 25.00 H new ATOM 322 N GLU A 316 5.191 -26.298 -3.078 1.00 25.00 N ATOM 323 CA GLU A 316 3.939 -26.978 -3.411 1.00 25.00 C ATOM 324 C GLU A 316 4.175 -27.968 -4.548 1.00 25.00 C ATOM 325 O GLU A 316 3.786 -29.123 -4.474 1.00 25.00 O ATOM 326 CB GLU A 316 2.879 -25.972 -3.867 1.00 25.00 C ATOM 327 CG GLU A 316 2.253 -25.142 -2.763 1.00 25.00 C ATOM 328 CD GLU A 316 1.008 -25.810 -2.186 1.00 25.00 C ATOM 329 OE1 GLU A 316 1.150 -26.658 -1.277 1.00 25.00 O ATOM 330 OE2 GLU A 316 -0.106 -25.525 -2.667 1.00 25.00 O ATOM 0 H GLU A 316 5.214 -25.306 -3.316 1.00 25.00 H new ATOM 0 HA GLU A 316 3.591 -27.496 -2.518 1.00 25.00 H new ATOM 0 HB2 GLU A 316 3.332 -25.297 -4.594 1.00 25.00 H new ATOM 0 HB3 GLU A 316 2.087 -26.514 -4.385 1.00 25.00 H new ATOM 0 HG2 GLU A 316 2.982 -24.985 -1.968 1.00 25.00 H new ATOM 0 HG3 GLU A 316 1.990 -24.159 -3.153 1.00 25.00 H new ATOM 337 N LEU A 317 4.838 -27.503 -5.595 1.00 25.00 N ATOM 338 CA LEU A 317 5.094 -28.323 -6.784 1.00 25.00 C ATOM 339 C LEU A 317 6.001 -29.486 -6.402 1.00 25.00 C ATOM 340 O LEU A 317 5.909 -30.582 -6.940 1.00 25.00 O ATOM 341 CB LEU A 317 5.788 -27.484 -7.877 1.00 25.00 C ATOM 342 CG LEU A 317 5.013 -26.392 -8.652 1.00 25.00 C ATOM 343 CD1 LEU A 317 3.887 -27.010 -9.476 1.00 25.00 C ATOM 344 CD2 LEU A 317 4.446 -25.269 -7.763 1.00 25.00 C ATOM 0 H LEU A 317 5.214 -26.556 -5.652 1.00 25.00 H new ATOM 0 HA LEU A 317 4.144 -28.693 -7.169 1.00 25.00 H new ATOM 0 HB2 LEU A 317 6.645 -26.998 -7.411 1.00 25.00 H new ATOM 0 HB3 LEU A 317 6.180 -28.183 -8.616 1.00 25.00 H new ATOM 0 HG LEU A 317 5.750 -25.927 -9.307 1.00 25.00 H new ATOM 0 HD11 LEU A 317 3.355 -26.224 -10.013 1.00 25.00 H new ATOM 0 HD12 LEU A 317 4.306 -27.718 -10.191 1.00 25.00 H new ATOM 0 HD13 LEU A 317 3.194 -27.530 -8.814 1.00 25.00 H new ATOM 0 HD21 LEU A 317 3.918 -24.545 -8.384 1.00 25.00 H new ATOM 0 HD22 LEU A 317 3.756 -25.695 -7.035 1.00 25.00 H new ATOM 0 HD23 LEU A 317 5.263 -24.771 -7.240 1.00 25.00 H new ATOM 356 N ARG A 318 6.875 -29.222 -5.442 1.00 25.00 N ATOM 357 CA ARG A 318 7.845 -30.201 -4.956 1.00 25.00 C ATOM 358 C ARG A 318 7.216 -31.418 -4.273 1.00 25.00 C ATOM 359 O ARG A 318 7.882 -32.430 -4.097 1.00 25.00 O ATOM 360 CB ARG A 318 8.841 -29.512 -4.026 1.00 25.00 C ATOM 361 CG ARG A 318 10.150 -30.254 -3.897 1.00 25.00 C ATOM 362 CD ARG A 318 11.189 -29.388 -3.237 1.00 25.00 C ATOM 363 NE ARG A 318 12.498 -30.055 -3.250 1.00 25.00 N ATOM 364 CZ ARG A 318 13.642 -29.503 -2.867 1.00 25.00 C ATOM 365 NH1 ARG A 318 13.709 -28.267 -2.430 1.00 25.00 N ATOM 366 NH2 ARG A 318 14.738 -30.205 -2.932 1.00 25.00 N ATOM 0 H ARG A 318 6.934 -28.318 -4.973 1.00 25.00 H new ATOM 0 HA ARG A 318 8.358 -30.597 -5.833 1.00 25.00 H new ATOM 0 HB2 ARG A 318 9.037 -28.506 -4.396 1.00 25.00 H new ATOM 0 HB3 ARG A 318 8.392 -29.407 -3.038 1.00 25.00 H new ATOM 0 HG2 ARG A 318 10.003 -31.163 -3.313 1.00 25.00 H new ATOM 0 HG3 ARG A 318 10.498 -30.561 -4.883 1.00 25.00 H new ATOM 0 HD2 ARG A 318 11.256 -28.432 -3.755 1.00 25.00 H new ATOM 0 HD3 ARG A 318 10.893 -29.174 -2.210 1.00 25.00 H new ATOM 0 HE ARG A 318 12.530 -31.020 -3.580 1.00 25.00 H new ATOM 0 HH11 ARG A 318 12.864 -27.698 -2.377 1.00 25.00 H new ATOM 0 HH12 ARG A 318 14.606 -27.875 -2.144 1.00 25.00 H new ATOM 0 HH21 ARG A 318 14.709 -31.166 -3.274 1.00 25.00 H new ATOM 0 HH22 ARG A 318 15.625 -29.794 -2.641 1.00 25.00 H new ATOM 380 N LYS A 319 5.964 -31.309 -3.840 1.00 25.00 N ATOM 381 CA LYS A 319 5.282 -32.451 -3.217 1.00 25.00 C ATOM 382 C LYS A 319 5.152 -33.588 -4.219 1.00 25.00 C ATOM 383 O LYS A 319 5.238 -34.750 -3.840 1.00 25.00 O ATOM 384 CB LYS A 319 3.879 -32.069 -2.749 1.00 25.00 C ATOM 385 CG LYS A 319 3.848 -31.243 -1.472 1.00 25.00 C ATOM 386 CD LYS A 319 2.409 -30.917 -1.093 1.00 25.00 C ATOM 387 CE LYS A 319 1.980 -29.620 -1.744 1.00 25.00 C ATOM 388 NZ LYS A 319 0.503 -29.458 -1.845 1.00 25.00 N ATOM 0 H LYS A 319 5.404 -30.459 -3.905 1.00 25.00 H new ATOM 0 HA LYS A 319 5.878 -32.761 -2.359 1.00 25.00 H new ATOM 0 HB2 LYS A 319 3.384 -31.509 -3.542 1.00 25.00 H new ATOM 0 HB3 LYS A 319 3.300 -32.979 -2.593 1.00 25.00 H new ATOM 0 HG2 LYS A 319 4.330 -31.792 -0.663 1.00 25.00 H new ATOM 0 HG3 LYS A 319 4.413 -30.321 -1.612 1.00 25.00 H new ATOM 0 HD2 LYS A 319 1.750 -31.726 -1.408 1.00 25.00 H new ATOM 0 HD3 LYS A 319 2.320 -30.836 -0.010 1.00 25.00 H new ATOM 0 HE2 LYS A 319 2.390 -28.786 -1.175 1.00 25.00 H new ATOM 0 HE3 LYS A 319 2.411 -29.566 -2.744 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 0.267 -28.446 -1.889 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 0.160 -29.931 -2.705 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 0.049 -29.884 -1.012 1.00 25.00 H new ATOM 402 N GLU A 320 4.969 -33.206 -5.481 1.00 25.00 N ATOM 403 CA GLU A 320 4.798 -34.113 -6.627 1.00 25.00 C ATOM 404 C GLU A 320 3.555 -35.044 -6.547 1.00 25.00 C ATOM 405 O GLU A 320 3.064 -35.375 -5.470 1.00 25.00 O ATOM 406 CB GLU A 320 6.081 -34.937 -6.869 1.00 25.00 C ATOM 407 CG GLU A 320 7.221 -34.120 -7.478 1.00 25.00 C ATOM 408 CD GLU A 320 8.406 -34.990 -7.893 1.00 25.00 C ATOM 409 OE1 GLU A 320 8.204 -35.938 -8.689 1.00 25.00 O ATOM 410 OE2 GLU A 320 9.548 -34.705 -7.455 1.00 25.00 O ATOM 0 H GLU A 320 4.934 -32.223 -5.749 1.00 25.00 H new ATOM 0 HA GLU A 320 4.611 -33.460 -7.479 1.00 25.00 H new ATOM 0 HB2 GLU A 320 6.414 -35.363 -5.923 1.00 25.00 H new ATOM 0 HB3 GLU A 320 5.849 -35.772 -7.530 1.00 25.00 H new ATOM 0 HG2 GLU A 320 6.851 -33.577 -8.348 1.00 25.00 H new ATOM 0 HG3 GLU A 320 7.556 -33.375 -6.756 1.00 25.00 H new ATOM 417 N PRO A 321 3.016 -35.477 -7.707 1.00 25.00 N ATOM 418 CA PRO A 321 3.428 -35.177 -9.087 1.00 25.00 C ATOM 419 C PRO A 321 3.089 -33.749 -9.541 1.00 25.00 C ATOM 420 O PRO A 321 3.943 -33.051 -10.060 1.00 25.00 O ATOM 421 CB PRO A 321 2.675 -36.230 -9.905 1.00 25.00 C ATOM 422 CG PRO A 321 1.444 -36.518 -9.113 1.00 25.00 C ATOM 423 CD PRO A 321 1.860 -36.395 -7.668 1.00 25.00 C ATOM 0 HA PRO A 321 4.511 -35.218 -9.205 1.00 25.00 H new ATOM 0 HB2 PRO A 321 2.428 -35.857 -10.899 1.00 25.00 H new ATOM 0 HB3 PRO A 321 3.276 -37.129 -10.043 1.00 25.00 H new ATOM 0 HG2 PRO A 321 0.648 -35.814 -9.354 1.00 25.00 H new ATOM 0 HG3 PRO A 321 1.063 -37.516 -9.329 1.00 25.00 H new ATOM 0 HD2 PRO A 321 1.054 -35.996 -7.053 1.00 25.00 H new ATOM 0 HD3 PRO A 321 2.133 -37.363 -7.247 1.00 25.00 H new ATOM 431 N SER A 322 1.839 -33.333 -9.382 1.00 25.00 N ATOM 432 CA SER A 322 1.434 -31.967 -9.718 1.00 25.00 C ATOM 433 C SER A 322 1.644 -31.004 -8.553 1.00 25.00 C ATOM 434 O SER A 322 2.287 -29.970 -8.691 1.00 25.00 O ATOM 435 CB SER A 322 -0.038 -31.935 -10.136 1.00 25.00 C ATOM 436 OG SER A 322 -0.411 -30.642 -10.587 1.00 25.00 O ATOM 0 H SER A 322 1.086 -33.919 -9.023 1.00 25.00 H new ATOM 0 HA SER A 322 2.064 -31.643 -10.546 1.00 25.00 H new ATOM 0 HB2 SER A 322 -0.211 -32.664 -10.928 1.00 25.00 H new ATOM 0 HB3 SER A 322 -0.665 -32.225 -9.293 1.00 25.00 H new ATOM 0 HG SER A 322 -1.355 -30.647 -10.850 1.00 25.00 H new ATOM 442 N LEU A 323 0.996 -31.339 -7.443 1.00 25.00 N ATOM 443 CA LEU A 323 0.922 -30.531 -6.228 1.00 25.00 C ATOM 444 C LEU A 323 0.547 -31.576 -5.195 1.00 25.00 C ATOM 445 O LEU A 323 0.181 -32.680 -5.669 1.00 25.00 O ATOM 446 CB LEU A 323 -0.218 -29.491 -6.301 1.00 25.00 C ATOM 447 CG LEU A 323 -0.120 -28.313 -7.282 1.00 25.00 C ATOM 448 CD1 LEU A 323 -1.458 -27.581 -7.326 1.00 25.00 C ATOM 449 CD2 LEU A 323 0.970 -27.347 -6.874 1.00 25.00 C ATOM 450 OXT LEU A 323 0.497 -31.282 -3.984 1.00 25.00 O ATOM 0 H LEU A 323 0.486 -32.218 -7.360 1.00 25.00 H new ATOM 0 HA LEU A 323 1.838 -29.973 -6.034 1.00 25.00 H new ATOM 0 HB2 LEU A 323 -1.136 -30.031 -6.534 1.00 25.00 H new ATOM 0 HB3 LEU A 323 -0.339 -29.072 -5.302 1.00 25.00 H new ATOM 0 HG LEU A 323 0.127 -28.707 -8.268 1.00 25.00 H new ATOM 0 HD11 LEU A 323 -1.392 -26.744 -8.021 1.00 25.00 H new ATOM 0 HD12 LEU A 323 -2.237 -28.267 -7.657 1.00 25.00 H new ATOM 0 HD13 LEU A 323 -1.701 -27.208 -6.331 1.00 25.00 H new ATOM 0 HD21 LEU A 323 1.014 -26.525 -7.588 1.00 25.00 H new ATOM 0 HD22 LEU A 323 0.754 -26.954 -5.881 1.00 25.00 H new ATOM 0 HD23 LEU A 323 1.929 -27.866 -6.859 1.00 25.00 H new TER 462 LEU A 323