USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 241 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 298 THR OG1 : rot -33:sc= 0.197 USER MOD Set 1.2: A 299 ASN : amide:sc= -0.0887 X(o=0.11,f=0.15) USER MOD Single : A 302 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 303 SER OG : rot 180:sc= 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+ -171:sc= 2.29 (180deg=2.16) USER MOD Single : A 308 LYS NZ :NH3+ 161:sc= 0.237 (180deg=0.111) USER MOD Single : A 312 LYS NZ :NH3+ -168:sc= 1.3 (180deg=1.03) USER MOD Single : A 319 LYS NZ :NH3+ 169:sc= 0.243 (180deg=0.0605) USER MOD Single : A 322 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 1.693 8.660 -7.789 1.00 25.00 N ATOM 2 CA THR A 298 2.890 7.774 -7.726 1.00 25.00 C ATOM 3 C THR A 298 2.479 6.334 -7.996 1.00 25.00 C ATOM 4 O THR A 298 1.367 6.126 -8.437 1.00 25.00 O ATOM 5 CB THR A 298 3.542 7.869 -6.328 1.00 25.00 C ATOM 6 OG1 THR A 298 2.549 7.628 -5.333 1.00 25.00 O ATOM 7 CG2 THR A 298 4.130 9.253 -6.082 1.00 25.00 C ATOM 0 HA THR A 298 3.608 8.094 -8.481 1.00 25.00 H new ATOM 0 HB THR A 298 4.341 7.129 -6.278 1.00 25.00 H new ATOM 0 HG1 THR A 298 1.684 7.965 -5.646 1.00 25.00 H new ATOM 0 HG21 THR A 298 4.581 9.286 -5.090 1.00 25.00 H new ATOM 0 HG22 THR A 298 4.891 9.464 -6.833 1.00 25.00 H new ATOM 0 HG23 THR A 298 3.340 10.001 -6.146 1.00 25.00 H new ATOM 17 N ASN A 299 3.369 5.367 -7.744 1.00 25.00 N ATOM 18 CA ASN A 299 3.098 3.912 -7.879 1.00 25.00 C ATOM 19 C ASN A 299 2.087 3.460 -8.962 1.00 25.00 C ATOM 20 O ASN A 299 1.158 2.713 -8.682 1.00 25.00 O ATOM 21 CB ASN A 299 2.721 3.316 -6.497 1.00 25.00 C ATOM 22 CG ASN A 299 1.575 4.052 -5.807 1.00 25.00 C ATOM 23 OD1 ASN A 299 0.506 4.236 -6.351 1.00 25.00 O ATOM 24 ND2 ASN A 299 1.811 4.462 -4.591 1.00 25.00 N ATOM 0 H ASN A 299 4.320 5.567 -7.434 1.00 25.00 H new ATOM 0 HA ASN A 299 4.041 3.512 -8.252 1.00 25.00 H new ATOM 0 HB2 ASN A 299 2.445 2.269 -6.625 1.00 25.00 H new ATOM 0 HB3 ASN A 299 3.598 3.338 -5.850 1.00 25.00 H new ATOM 0 HD21 ASN A 299 1.086 4.953 -4.069 1.00 25.00 H new ATOM 0 HD22 ASN A 299 2.721 4.291 -4.163 1.00 25.00 H new ATOM 31 N ARG A 300 2.292 3.893 -10.206 1.00 25.00 N ATOM 32 CA ARG A 300 1.361 3.582 -11.315 1.00 25.00 C ATOM 33 C ARG A 300 1.045 2.090 -11.501 1.00 25.00 C ATOM 34 O ARG A 300 0.008 1.740 -12.055 1.00 25.00 O ATOM 35 CB ARG A 300 1.872 4.177 -12.645 1.00 25.00 C ATOM 36 CG ARG A 300 3.205 3.599 -13.154 1.00 25.00 C ATOM 37 CD ARG A 300 3.508 4.034 -14.599 1.00 25.00 C ATOM 38 NE ARG A 300 3.740 5.486 -14.739 1.00 25.00 N ATOM 39 CZ ARG A 300 4.059 6.103 -15.875 1.00 25.00 C ATOM 40 NH1 ARG A 300 4.211 5.457 -17.006 1.00 25.00 N ATOM 41 NH2 ARG A 300 4.228 7.397 -15.875 1.00 25.00 N ATOM 0 H ARG A 300 3.093 4.462 -10.481 1.00 25.00 H new ATOM 0 HA ARG A 300 0.421 4.051 -11.024 1.00 25.00 H new ATOM 0 HB2 ARG A 300 1.111 4.021 -13.410 1.00 25.00 H new ATOM 0 HB3 ARG A 300 1.985 5.254 -12.523 1.00 25.00 H new ATOM 0 HG2 ARG A 300 4.014 3.924 -12.500 1.00 25.00 H new ATOM 0 HG3 ARG A 300 3.171 2.511 -13.103 1.00 25.00 H new ATOM 0 HD2 ARG A 300 4.387 3.497 -14.955 1.00 25.00 H new ATOM 0 HD3 ARG A 300 2.676 3.743 -15.240 1.00 25.00 H new ATOM 0 HE ARG A 300 3.649 6.060 -13.901 1.00 25.00 H new ATOM 0 HH11 ARG A 300 4.084 4.445 -17.036 1.00 25.00 H new ATOM 0 HH12 ARG A 300 4.456 5.966 -17.855 1.00 25.00 H new ATOM 0 HH21 ARG A 300 4.116 7.926 -15.010 1.00 25.00 H new ATOM 0 HH22 ARG A 300 4.473 7.879 -16.740 1.00 25.00 H new ATOM 55 N ARG A 301 1.922 1.214 -11.026 1.00 25.00 N ATOM 56 CA ARG A 301 1.732 -0.207 -11.104 1.00 25.00 C ATOM 57 C ARG A 301 0.488 -0.719 -10.355 1.00 25.00 C ATOM 58 O ARG A 301 0.034 -1.827 -10.596 1.00 25.00 O ATOM 59 CB ARG A 301 3.034 -0.825 -10.607 1.00 25.00 C ATOM 60 CG ARG A 301 3.022 -1.430 -9.219 1.00 25.00 C ATOM 61 CD ARG A 301 4.417 -1.952 -8.880 1.00 25.00 C ATOM 62 NE ARG A 301 4.463 -3.420 -8.776 1.00 25.00 N ATOM 63 CZ ARG A 301 4.697 -4.122 -7.671 1.00 25.00 C ATOM 64 NH1 ARG A 301 4.932 -3.560 -6.508 1.00 25.00 N ATOM 65 NH2 ARG A 301 4.701 -5.418 -7.740 1.00 25.00 N ATOM 0 H ARG A 301 2.794 1.487 -10.572 1.00 25.00 H new ATOM 0 HA ARG A 301 1.521 -0.505 -12.131 1.00 25.00 H new ATOM 0 HB2 ARG A 301 3.331 -1.601 -11.312 1.00 25.00 H new ATOM 0 HB3 ARG A 301 3.806 -0.056 -10.635 1.00 25.00 H new ATOM 0 HG2 ARG A 301 2.714 -0.683 -8.488 1.00 25.00 H new ATOM 0 HG3 ARG A 301 2.296 -2.242 -9.171 1.00 25.00 H new ATOM 0 HD2 ARG A 301 5.120 -1.624 -9.646 1.00 25.00 H new ATOM 0 HD3 ARG A 301 4.745 -1.514 -7.937 1.00 25.00 H new ATOM 0 HE ARG A 301 4.300 -3.949 -9.633 1.00 25.00 H new ATOM 0 HH11 ARG A 301 4.940 -2.543 -6.425 1.00 25.00 H new ATOM 0 HH12 ARG A 301 5.106 -4.140 -5.687 1.00 25.00 H new ATOM 0 HH21 ARG A 301 4.527 -5.882 -8.632 1.00 25.00 H new ATOM 0 HH22 ARG A 301 4.879 -5.973 -6.903 1.00 25.00 H new ATOM 79 N LYS A 302 -0.089 0.092 -9.471 1.00 25.00 N ATOM 80 CA LYS A 302 -1.310 -0.310 -8.751 1.00 25.00 C ATOM 81 C LYS A 302 -2.569 -0.284 -9.630 1.00 25.00 C ATOM 82 O LYS A 302 -3.663 -0.525 -9.141 1.00 25.00 O ATOM 83 CB LYS A 302 -1.537 0.563 -7.507 1.00 25.00 C ATOM 84 CG LYS A 302 -2.047 1.999 -7.782 1.00 25.00 C ATOM 85 CD LYS A 302 -2.610 2.615 -6.504 1.00 25.00 C ATOM 86 CE LYS A 302 -3.837 1.821 -6.042 1.00 25.00 C ATOM 87 NZ LYS A 302 -4.394 2.300 -4.727 1.00 25.00 N ATOM 0 H LYS A 302 0.258 1.021 -9.233 1.00 25.00 H new ATOM 0 HA LYS A 302 -1.143 -1.344 -8.448 1.00 25.00 H new ATOM 0 HB2 LYS A 302 -2.254 0.060 -6.858 1.00 25.00 H new ATOM 0 HB3 LYS A 302 -0.599 0.629 -6.955 1.00 25.00 H new ATOM 0 HG2 LYS A 302 -1.232 2.615 -8.162 1.00 25.00 H new ATOM 0 HG3 LYS A 302 -2.817 1.977 -8.553 1.00 25.00 H new ATOM 0 HD2 LYS A 302 -1.849 2.614 -5.723 1.00 25.00 H new ATOM 0 HD3 LYS A 302 -2.884 3.655 -6.681 1.00 25.00 H new ATOM 0 HE2 LYS A 302 -4.613 1.889 -6.804 1.00 25.00 H new ATOM 0 HE3 LYS A 302 -3.568 0.768 -5.953 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 -5.221 1.724 -4.470 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 -3.667 2.211 -3.989 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 -4.680 3.296 -4.813 1.00 25.00 H new ATOM 101 N SER A 303 -2.399 0.014 -10.915 1.00 25.00 N ATOM 102 CA SER A 303 -3.500 0.070 -11.891 1.00 25.00 C ATOM 103 C SER A 303 -4.406 -1.159 -11.869 1.00 25.00 C ATOM 104 O SER A 303 -5.609 -1.040 -12.060 1.00 25.00 O ATOM 105 CB SER A 303 -2.903 0.210 -13.277 1.00 25.00 C ATOM 106 OG SER A 303 -3.830 -0.134 -14.294 1.00 25.00 O ATOM 0 H SER A 303 -1.487 0.227 -11.319 1.00 25.00 H new ATOM 0 HA SER A 303 -4.123 0.923 -11.621 1.00 25.00 H new ATOM 0 HB2 SER A 303 -2.568 1.237 -13.425 1.00 25.00 H new ATOM 0 HB3 SER A 303 -2.023 -0.428 -13.358 1.00 25.00 H new ATOM 0 HG SER A 303 -3.407 -0.029 -15.172 1.00 25.00 H new ATOM 112 N GLY A 304 -3.822 -2.325 -11.617 1.00 25.00 N ATOM 113 CA GLY A 304 -4.629 -3.520 -11.366 1.00 25.00 C ATOM 114 C GLY A 304 -4.609 -4.698 -12.320 1.00 25.00 C ATOM 115 O GLY A 304 -4.850 -5.824 -11.904 1.00 25.00 O ATOM 0 H GLY A 304 -2.813 -2.471 -11.581 1.00 25.00 H new ATOM 0 HA2 GLY A 304 -4.339 -3.899 -10.386 1.00 25.00 H new ATOM 0 HA3 GLY A 304 -5.666 -3.193 -11.287 1.00 25.00 H new ATOM 119 N LYS A 305 -4.288 -4.474 -13.589 1.00 25.00 N ATOM 120 CA LYS A 305 -4.176 -5.581 -14.569 1.00 25.00 C ATOM 121 C LYS A 305 -3.028 -6.514 -14.189 1.00 25.00 C ATOM 122 O LYS A 305 -2.861 -7.605 -14.711 1.00 25.00 O ATOM 123 CB LYS A 305 -3.885 -5.029 -15.970 1.00 25.00 C ATOM 124 CG LYS A 305 -4.838 -3.939 -16.449 1.00 25.00 C ATOM 125 CD LYS A 305 -4.483 -3.544 -17.813 1.00 25.00 C ATOM 126 CE LYS A 305 -3.295 -2.719 -17.581 1.00 25.00 C ATOM 127 NZ LYS A 305 -2.805 -1.990 -18.808 1.00 25.00 N ATOM 0 H LYS A 305 -4.099 -3.549 -13.974 1.00 25.00 H new ATOM 0 HA LYS A 305 -5.122 -6.123 -14.565 1.00 25.00 H new ATOM 0 HB2 LYS A 305 -2.870 -4.633 -15.983 1.00 25.00 H new ATOM 0 HB3 LYS A 305 -3.915 -5.854 -16.682 1.00 25.00 H new ATOM 0 HG2 LYS A 305 -5.866 -4.301 -16.420 1.00 25.00 H new ATOM 0 HG3 LYS A 305 -4.785 -3.077 -15.784 1.00 25.00 H new ATOM 0 HD2 LYS A 305 -4.267 -4.405 -18.446 1.00 25.00 H new ATOM 0 HD3 LYS A 305 -5.282 -2.984 -18.299 1.00 25.00 H new ATOM 0 HE2 LYS A 305 -3.518 -1.990 -16.802 1.00 25.00 H new ATOM 0 HE3 LYS A 305 -2.493 -3.353 -17.203 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 -1.964 -1.429 -18.566 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 -2.560 -2.680 -19.547 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 -3.553 -1.358 -19.158 1.00 25.00 H new ATOM 141 N TYR A 306 -2.223 -6.002 -13.282 1.00 25.00 N ATOM 142 CA TYR A 306 -0.944 -6.534 -12.880 1.00 25.00 C ATOM 143 C TYR A 306 -0.980 -7.922 -12.276 1.00 25.00 C ATOM 144 O TYR A 306 0.009 -8.617 -12.344 1.00 25.00 O ATOM 145 CB TYR A 306 -0.309 -5.508 -11.938 1.00 25.00 C ATOM 146 CG TYR A 306 0.064 -4.232 -12.696 1.00 25.00 C ATOM 147 CD1 TYR A 306 -0.929 -3.420 -13.300 1.00 25.00 C ATOM 148 CD2 TYR A 306 1.406 -3.844 -12.842 1.00 25.00 C ATOM 149 CE1 TYR A 306 -0.599 -2.317 -14.063 1.00 25.00 C ATOM 150 CE2 TYR A 306 1.753 -2.704 -13.600 1.00 25.00 C ATOM 151 CZ TYR A 306 0.745 -1.949 -14.215 1.00 25.00 C ATOM 152 OH TYR A 306 1.075 -0.842 -14.957 1.00 25.00 O ATOM 0 H TYR A 306 -2.462 -5.149 -12.776 1.00 25.00 H new ATOM 0 HA TYR A 306 -0.341 -6.683 -13.775 1.00 25.00 H new ATOM 0 HB2 TYR A 306 -1.003 -5.268 -11.133 1.00 25.00 H new ATOM 0 HB3 TYR A 306 0.581 -5.935 -11.475 1.00 25.00 H new ATOM 0 HD1 TYR A 306 -1.970 -3.670 -13.160 1.00 25.00 H new ATOM 0 HD2 TYR A 306 2.183 -4.425 -12.368 1.00 25.00 H new ATOM 0 HE1 TYR A 306 -1.375 -1.739 -14.542 1.00 25.00 H new ATOM 0 HE2 TYR A 306 2.789 -2.416 -13.705 1.00 25.00 H new ATOM 0 HH TYR A 306 2.048 -0.728 -14.960 1.00 25.00 H new ATOM 162 N LYS A 307 -2.105 -8.357 -11.728 1.00 25.00 N ATOM 163 CA LYS A 307 -2.218 -9.756 -11.322 1.00 25.00 C ATOM 164 C LYS A 307 -1.931 -10.660 -12.511 1.00 25.00 C ATOM 165 O LYS A 307 -1.172 -11.606 -12.413 1.00 25.00 O ATOM 166 CB LYS A 307 -3.626 -10.072 -10.803 1.00 25.00 C ATOM 167 CG LYS A 307 -3.937 -9.524 -9.417 1.00 25.00 C ATOM 168 CD LYS A 307 -3.112 -10.177 -8.353 1.00 25.00 C ATOM 169 CE LYS A 307 -3.937 -11.322 -7.835 1.00 25.00 C ATOM 170 NZ LYS A 307 -3.467 -12.672 -8.306 1.00 25.00 N ATOM 0 H LYS A 307 -2.931 -7.784 -11.556 1.00 25.00 H new ATOM 0 HA LYS A 307 -1.496 -9.930 -10.524 1.00 25.00 H new ATOM 0 HB2 LYS A 307 -4.355 -9.672 -11.508 1.00 25.00 H new ATOM 0 HB3 LYS A 307 -3.757 -11.154 -10.788 1.00 25.00 H new ATOM 0 HG2 LYS A 307 -3.758 -8.449 -9.405 1.00 25.00 H new ATOM 0 HG3 LYS A 307 -4.994 -9.674 -9.198 1.00 25.00 H new ATOM 0 HD2 LYS A 307 -2.163 -10.531 -8.757 1.00 25.00 H new ATOM 0 HD3 LYS A 307 -2.876 -9.473 -7.555 1.00 25.00 H new ATOM 0 HE2 LYS A 307 -3.924 -11.303 -6.745 1.00 25.00 H new ATOM 0 HE3 LYS A 307 -4.973 -11.180 -8.144 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 -4.165 -13.395 -8.039 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 -3.359 -12.661 -9.340 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 -2.552 -12.894 -7.865 1.00 25.00 H new ATOM 184 N LYS A 308 -2.559 -10.373 -13.637 1.00 25.00 N ATOM 185 CA LYS A 308 -2.344 -11.185 -14.826 1.00 25.00 C ATOM 186 C LYS A 308 -1.115 -10.762 -15.623 1.00 25.00 C ATOM 187 O LYS A 308 -0.485 -11.589 -16.239 1.00 25.00 O ATOM 188 CB LYS A 308 -3.594 -11.243 -15.708 1.00 25.00 C ATOM 189 CG LYS A 308 -4.949 -11.210 -14.951 1.00 25.00 C ATOM 190 CD LYS A 308 -5.101 -12.388 -13.966 1.00 25.00 C ATOM 191 CE LYS A 308 -4.887 -13.714 -14.669 1.00 25.00 C ATOM 192 NZ LYS A 308 -4.672 -14.819 -13.650 1.00 25.00 N ATOM 0 H LYS A 308 -3.212 -9.598 -13.756 1.00 25.00 H new ATOM 0 HA LYS A 308 -2.144 -12.195 -14.469 1.00 25.00 H new ATOM 0 HB2 LYS A 308 -3.566 -10.404 -16.403 1.00 25.00 H new ATOM 0 HB3 LYS A 308 -3.554 -12.154 -16.305 1.00 25.00 H new ATOM 0 HG2 LYS A 308 -5.035 -10.270 -14.405 1.00 25.00 H new ATOM 0 HG3 LYS A 308 -5.766 -11.235 -15.672 1.00 25.00 H new ATOM 0 HD2 LYS A 308 -4.382 -12.283 -13.154 1.00 25.00 H new ATOM 0 HD3 LYS A 308 -6.094 -12.366 -13.517 1.00 25.00 H new ATOM 0 HE2 LYS A 308 -5.750 -13.947 -15.292 1.00 25.00 H new ATOM 0 HE3 LYS A 308 -4.024 -13.648 -15.332 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 -4.846 -15.742 -14.097 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 -3.693 -14.783 -13.300 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 -5.329 -14.690 -12.854 1.00 25.00 H new ATOM 206 N VAL A 309 -0.803 -9.472 -15.624 1.00 25.00 N ATOM 207 CA VAL A 309 0.383 -8.969 -16.340 1.00 25.00 C ATOM 208 C VAL A 309 1.730 -9.025 -15.585 1.00 25.00 C ATOM 209 O VAL A 309 2.644 -9.670 -16.019 1.00 25.00 O ATOM 210 CB VAL A 309 0.162 -7.497 -16.810 1.00 25.00 C ATOM 211 CG1 VAL A 309 1.395 -6.980 -17.565 1.00 25.00 C ATOM 212 CG2 VAL A 309 -1.077 -7.404 -17.720 1.00 25.00 C ATOM 0 H VAL A 309 -1.344 -8.753 -15.144 1.00 25.00 H new ATOM 0 HA VAL A 309 0.475 -9.668 -17.172 1.00 25.00 H new ATOM 0 HB VAL A 309 0.004 -6.879 -15.926 1.00 25.00 H new ATOM 0 HG11 VAL A 309 1.222 -5.952 -17.885 1.00 25.00 H new ATOM 0 HG12 VAL A 309 2.264 -7.014 -16.908 1.00 25.00 H new ATOM 0 HG13 VAL A 309 1.576 -7.606 -18.439 1.00 25.00 H new ATOM 0 HG21 VAL A 309 -1.217 -6.371 -18.039 1.00 25.00 H new ATOM 0 HG22 VAL A 309 -0.934 -8.038 -18.595 1.00 25.00 H new ATOM 0 HG23 VAL A 309 -1.958 -7.737 -17.171 1.00 25.00 H new ATOM 222 N GLU A 310 1.864 -8.344 -14.457 1.00 25.00 N ATOM 223 CA GLU A 310 3.151 -8.240 -13.778 1.00 25.00 C ATOM 224 C GLU A 310 3.534 -9.407 -12.887 1.00 25.00 C ATOM 225 O GLU A 310 4.670 -9.865 -12.905 1.00 25.00 O ATOM 226 CB GLU A 310 3.101 -7.009 -12.907 1.00 25.00 C ATOM 227 CG GLU A 310 4.431 -6.426 -12.650 1.00 25.00 C ATOM 228 CD GLU A 310 4.376 -5.399 -11.526 1.00 25.00 C ATOM 229 OE1 GLU A 310 4.000 -5.784 -10.400 1.00 25.00 O ATOM 230 OE2 GLU A 310 4.678 -4.206 -11.748 1.00 25.00 O ATOM 0 H GLU A 310 1.100 -7.855 -13.991 1.00 25.00 H new ATOM 0 HA GLU A 310 3.901 -8.212 -14.569 1.00 25.00 H new ATOM 0 HB2 GLU A 310 2.469 -6.260 -13.384 1.00 25.00 H new ATOM 0 HB3 GLU A 310 2.633 -7.263 -11.956 1.00 25.00 H new ATOM 0 HG2 GLU A 310 5.133 -7.218 -12.389 1.00 25.00 H new ATOM 0 HG3 GLU A 310 4.806 -5.955 -13.559 1.00 25.00 H new ATOM 237 N ILE A 311 2.574 -9.882 -12.105 1.00 25.00 N ATOM 238 CA ILE A 311 2.796 -10.988 -11.171 1.00 25.00 C ATOM 239 C ILE A 311 3.116 -12.223 -12.006 1.00 25.00 C ATOM 240 O ILE A 311 3.685 -13.189 -11.519 1.00 25.00 O ATOM 241 CB ILE A 311 1.526 -11.211 -10.260 1.00 25.00 C ATOM 242 CG1 ILE A 311 1.226 -9.948 -9.416 1.00 25.00 C ATOM 243 CG2 ILE A 311 1.678 -12.446 -9.332 1.00 25.00 C ATOM 244 CD1 ILE A 311 2.335 -9.515 -8.423 1.00 25.00 C ATOM 0 H ILE A 311 1.622 -9.516 -12.097 1.00 25.00 H new ATOM 0 HA ILE A 311 3.624 -10.771 -10.496 1.00 25.00 H new ATOM 0 HB ILE A 311 0.687 -11.402 -10.930 1.00 25.00 H new ATOM 0 HG12 ILE A 311 1.031 -9.119 -10.096 1.00 25.00 H new ATOM 0 HG13 ILE A 311 0.309 -10.121 -8.853 1.00 25.00 H new ATOM 0 HG21 ILE A 311 0.779 -12.558 -8.725 1.00 25.00 H new ATOM 0 HG22 ILE A 311 1.821 -13.341 -9.938 1.00 25.00 H new ATOM 0 HG23 ILE A 311 2.541 -12.308 -8.681 1.00 25.00 H new ATOM 0 HD11 ILE A 311 2.015 -8.621 -7.888 1.00 25.00 H new ATOM 0 HD12 ILE A 311 2.519 -10.319 -7.710 1.00 25.00 H new ATOM 0 HD13 ILE A 311 3.252 -9.301 -8.972 1.00 25.00 H new ATOM 256 N LYS A 312 2.754 -12.165 -13.281 1.00 25.00 N ATOM 257 CA LYS A 312 3.022 -13.243 -14.214 1.00 25.00 C ATOM 258 C LYS A 312 4.155 -12.999 -15.203 1.00 25.00 C ATOM 259 O LYS A 312 5.099 -13.736 -15.227 1.00 25.00 O ATOM 260 CB LYS A 312 1.762 -13.543 -14.993 1.00 25.00 C ATOM 261 CG LYS A 312 0.822 -14.487 -14.281 1.00 25.00 C ATOM 262 CD LYS A 312 -0.280 -14.926 -15.227 1.00 25.00 C ATOM 263 CE LYS A 312 -1.220 -15.895 -14.580 1.00 25.00 C ATOM 264 NZ LYS A 312 -0.544 -17.185 -14.236 1.00 25.00 N ATOM 0 H LYS A 312 2.267 -11.369 -13.694 1.00 25.00 H new ATOM 0 HA LYS A 312 3.348 -14.079 -13.595 1.00 25.00 H new ATOM 0 HB2 LYS A 312 1.240 -12.608 -15.197 1.00 25.00 H new ATOM 0 HB3 LYS A 312 2.034 -13.973 -15.957 1.00 25.00 H new ATOM 0 HG2 LYS A 312 1.371 -15.356 -13.919 1.00 25.00 H new ATOM 0 HG3 LYS A 312 0.391 -13.996 -13.409 1.00 25.00 H new ATOM 0 HD2 LYS A 312 -0.836 -14.052 -15.566 1.00 25.00 H new ATOM 0 HD3 LYS A 312 0.162 -15.385 -16.111 1.00 25.00 H new ATOM 0 HE2 LYS A 312 -1.634 -15.450 -13.675 1.00 25.00 H new ATOM 0 HE3 LYS A 312 -2.057 -16.091 -15.250 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 -1.260 -17.895 -13.981 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 0.001 -17.521 -15.056 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 0.098 -17.037 -13.431 1.00 25.00 H new ATOM 278 N GLU A 313 4.089 -12.005 -16.061 1.00 25.00 N ATOM 279 CA GLU A 313 5.064 -11.942 -17.152 1.00 25.00 C ATOM 280 C GLU A 313 6.482 -11.535 -16.803 1.00 25.00 C ATOM 281 O GLU A 313 7.369 -11.545 -17.647 1.00 25.00 O ATOM 282 CB GLU A 313 4.565 -11.025 -18.265 1.00 25.00 C ATOM 283 CG GLU A 313 3.135 -11.304 -18.767 1.00 25.00 C ATOM 284 CD GLU A 313 2.662 -10.284 -19.797 1.00 25.00 C ATOM 285 OE1 GLU A 313 3.433 -9.944 -20.717 1.00 25.00 O ATOM 286 OE2 GLU A 313 1.499 -9.827 -19.683 1.00 25.00 O ATOM 0 H GLU A 313 3.402 -11.251 -16.038 1.00 25.00 H new ATOM 0 HA GLU A 313 5.136 -12.984 -17.462 1.00 25.00 H new ATOM 0 HB2 GLU A 313 4.612 -9.995 -17.911 1.00 25.00 H new ATOM 0 HB3 GLU A 313 5.249 -11.103 -19.110 1.00 25.00 H new ATOM 0 HG2 GLU A 313 3.097 -12.301 -19.205 1.00 25.00 H new ATOM 0 HG3 GLU A 313 2.450 -11.302 -17.919 1.00 25.00 H new ATOM 293 N LEU A 314 6.697 -11.233 -15.540 1.00 25.00 N ATOM 294 CA LEU A 314 8.038 -11.029 -14.995 1.00 25.00 C ATOM 295 C LEU A 314 8.877 -12.325 -15.208 1.00 25.00 C ATOM 296 O LEU A 314 10.103 -12.305 -15.206 1.00 25.00 O ATOM 297 CB LEU A 314 7.875 -10.683 -13.515 1.00 25.00 C ATOM 298 CG LEU A 314 9.117 -10.635 -12.609 1.00 25.00 C ATOM 299 CD1 LEU A 314 10.092 -9.539 -13.055 1.00 25.00 C ATOM 300 CD2 LEU A 314 8.676 -10.380 -11.168 1.00 25.00 C ATOM 0 H LEU A 314 5.950 -11.120 -14.854 1.00 25.00 H new ATOM 0 HA LEU A 314 8.567 -10.218 -15.495 1.00 25.00 H new ATOM 0 HB2 LEU A 314 7.391 -9.708 -13.459 1.00 25.00 H new ATOM 0 HB3 LEU A 314 7.184 -11.407 -13.084 1.00 25.00 H new ATOM 0 HG LEU A 314 9.635 -11.592 -12.680 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.959 -9.532 -12.394 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.417 -9.735 -14.077 1.00 25.00 H new ATOM 0 HD13 LEU A 314 9.595 -8.570 -13.012 1.00 25.00 H new ATOM 0 HD21 LEU A 314 9.552 -10.345 -10.520 1.00 25.00 H new ATOM 0 HD22 LEU A 314 8.145 -9.429 -11.113 1.00 25.00 H new ATOM 0 HD23 LEU A 314 8.016 -11.184 -10.842 1.00 25.00 H new ATOM 312 N GLY A 315 8.171 -13.432 -15.421 1.00 25.00 N ATOM 313 CA GLY A 315 8.791 -14.730 -15.737 1.00 25.00 C ATOM 314 C GLY A 315 7.992 -15.886 -15.156 1.00 25.00 C ATOM 315 O GLY A 315 8.278 -17.075 -15.305 1.00 25.00 O ATOM 0 H GLY A 315 7.152 -13.462 -15.381 1.00 25.00 H new ATOM 0 HA2 GLY A 315 8.865 -14.845 -16.818 1.00 25.00 H new ATOM 0 HA3 GLY A 315 9.807 -14.754 -15.343 1.00 25.00 H new ATOM 319 N GLU A 316 6.964 -15.478 -14.451 1.00 25.00 N ATOM 320 CA GLU A 316 6.033 -16.330 -13.724 1.00 25.00 C ATOM 321 C GLU A 316 4.925 -16.970 -14.555 1.00 25.00 C ATOM 322 O GLU A 316 4.296 -17.894 -14.102 1.00 25.00 O ATOM 323 CB GLU A 316 5.453 -15.598 -12.514 1.00 25.00 C ATOM 324 CG GLU A 316 6.381 -15.609 -11.300 1.00 25.00 C ATOM 325 CD GLU A 316 6.775 -17.026 -10.899 1.00 25.00 C ATOM 326 OE1 GLU A 316 5.879 -17.855 -10.635 1.00 25.00 O ATOM 327 OE2 GLU A 316 7.985 -17.329 -10.878 1.00 25.00 O ATOM 0 H GLU A 316 6.736 -14.488 -14.360 1.00 25.00 H new ATOM 0 HA GLU A 316 6.642 -17.172 -13.395 1.00 25.00 H new ATOM 0 HB2 GLU A 316 5.240 -14.565 -12.790 1.00 25.00 H new ATOM 0 HB3 GLU A 316 4.503 -16.058 -12.241 1.00 25.00 H new ATOM 0 HG2 GLU A 316 7.278 -15.032 -11.524 1.00 25.00 H new ATOM 0 HG3 GLU A 316 5.887 -15.118 -10.461 1.00 25.00 H new ATOM 334 N LEU A 317 4.651 -16.447 -15.743 1.00 25.00 N ATOM 335 CA LEU A 317 3.362 -16.614 -16.440 1.00 25.00 C ATOM 336 C LEU A 317 2.593 -17.945 -16.452 1.00 25.00 C ATOM 337 O LEU A 317 1.360 -17.890 -16.391 1.00 25.00 O ATOM 338 CB LEU A 317 3.651 -16.242 -17.909 1.00 25.00 C ATOM 339 CG LEU A 317 2.535 -16.251 -18.974 1.00 25.00 C ATOM 340 CD1 LEU A 317 1.551 -15.112 -18.794 1.00 25.00 C ATOM 341 CD2 LEU A 317 3.176 -16.147 -20.356 1.00 25.00 C ATOM 0 H LEU A 317 5.322 -15.884 -16.266 1.00 25.00 H new ATOM 0 HA LEU A 317 2.684 -15.996 -15.851 1.00 25.00 H new ATOM 0 HB2 LEU A 317 4.077 -15.239 -17.904 1.00 25.00 H new ATOM 0 HB3 LEU A 317 4.430 -16.918 -18.260 1.00 25.00 H new ATOM 0 HG LEU A 317 1.978 -17.182 -18.866 1.00 25.00 H new ATOM 0 HD11 LEU A 317 0.787 -15.165 -19.569 1.00 25.00 H new ATOM 0 HD12 LEU A 317 1.080 -15.190 -17.814 1.00 25.00 H new ATOM 0 HD13 LEU A 317 2.078 -14.161 -18.869 1.00 25.00 H new ATOM 0 HD21 LEU A 317 2.398 -16.152 -21.119 1.00 25.00 H new ATOM 0 HD22 LEU A 317 3.745 -15.220 -20.424 1.00 25.00 H new ATOM 0 HD23 LEU A 317 3.843 -16.995 -20.512 1.00 25.00 H new ATOM 353 N ARG A 318 3.207 -19.121 -16.484 1.00 25.00 N ATOM 354 CA ARG A 318 2.375 -20.340 -16.403 1.00 25.00 C ATOM 355 C ARG A 318 1.981 -20.694 -14.952 1.00 25.00 C ATOM 356 O ARG A 318 1.125 -21.541 -14.731 1.00 25.00 O ATOM 357 CB ARG A 318 2.993 -21.525 -17.158 1.00 25.00 C ATOM 358 CG ARG A 318 3.986 -22.398 -16.407 1.00 25.00 C ATOM 359 CD ARG A 318 4.315 -23.596 -17.298 1.00 25.00 C ATOM 360 NE ARG A 318 5.035 -24.670 -16.594 1.00 25.00 N ATOM 361 CZ ARG A 318 5.312 -25.865 -17.111 1.00 25.00 C ATOM 362 NH1 ARG A 318 4.958 -26.201 -18.329 1.00 25.00 N ATOM 363 NH2 ARG A 318 5.947 -26.742 -16.386 1.00 25.00 N ATOM 0 H ARG A 318 4.214 -19.268 -16.560 1.00 25.00 H new ATOM 0 HA ARG A 318 1.443 -20.108 -16.918 1.00 25.00 H new ATOM 0 HB2 ARG A 318 2.180 -22.163 -17.505 1.00 25.00 H new ATOM 0 HB3 ARG A 318 3.492 -21.135 -18.045 1.00 25.00 H new ATOM 0 HG2 ARG A 318 4.890 -21.835 -16.173 1.00 25.00 H new ATOM 0 HG3 ARG A 318 3.563 -22.731 -15.459 1.00 25.00 H new ATOM 0 HD2 ARG A 318 3.389 -23.999 -17.709 1.00 25.00 H new ATOM 0 HD3 ARG A 318 4.917 -23.257 -18.141 1.00 25.00 H new ATOM 0 HE ARG A 318 5.344 -24.485 -15.640 1.00 25.00 H new ATOM 0 HH11 ARG A 318 4.452 -25.536 -18.915 1.00 25.00 H new ATOM 0 HH12 ARG A 318 5.188 -27.127 -18.690 1.00 25.00 H new ATOM 0 HH21 ARG A 318 6.226 -26.510 -15.433 1.00 25.00 H new ATOM 0 HH22 ARG A 318 6.165 -27.661 -16.772 1.00 25.00 H new ATOM 377 N LYS A 319 2.601 -20.032 -13.982 1.00 25.00 N ATOM 378 CA LYS A 319 2.312 -20.193 -12.556 1.00 25.00 C ATOM 379 C LYS A 319 1.694 -18.898 -12.016 1.00 25.00 C ATOM 380 O LYS A 319 1.707 -17.876 -12.691 1.00 25.00 O ATOM 381 CB LYS A 319 3.641 -20.399 -11.826 1.00 25.00 C ATOM 382 CG LYS A 319 4.517 -21.532 -12.379 1.00 25.00 C ATOM 383 CD LYS A 319 5.981 -21.201 -12.158 1.00 25.00 C ATOM 384 CE LYS A 319 6.407 -19.987 -12.963 1.00 25.00 C ATOM 385 NZ LYS A 319 7.803 -19.507 -12.647 1.00 25.00 N ATOM 0 H LYS A 319 3.337 -19.351 -14.167 1.00 25.00 H new ATOM 0 HA LYS A 319 1.633 -21.033 -12.408 1.00 25.00 H new ATOM 0 HB2 LYS A 319 4.208 -19.469 -11.866 1.00 25.00 H new ATOM 0 HB3 LYS A 319 3.433 -20.601 -10.775 1.00 25.00 H new ATOM 0 HG2 LYS A 319 4.268 -22.471 -11.885 1.00 25.00 H new ATOM 0 HG3 LYS A 319 4.322 -21.670 -13.443 1.00 25.00 H new ATOM 0 HD2 LYS A 319 6.157 -21.016 -11.098 1.00 25.00 H new ATOM 0 HD3 LYS A 319 6.595 -22.057 -12.438 1.00 25.00 H new ATOM 0 HE2 LYS A 319 6.347 -20.227 -14.025 1.00 25.00 H new ATOM 0 HE3 LYS A 319 5.703 -19.175 -12.779 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 8.096 -18.802 -13.354 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 7.816 -19.075 -11.701 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 8.460 -20.313 -12.668 1.00 25.00 H new ATOM 399 N GLU A 320 1.186 -18.932 -10.795 1.00 25.00 N ATOM 400 CA GLU A 320 0.755 -17.712 -10.092 1.00 25.00 C ATOM 401 C GLU A 320 0.929 -18.002 -8.593 1.00 25.00 C ATOM 402 O GLU A 320 0.028 -18.524 -7.944 1.00 25.00 O ATOM 403 CB GLU A 320 -0.695 -17.303 -10.429 1.00 25.00 C ATOM 404 CG GLU A 320 -0.881 -15.769 -10.539 1.00 25.00 C ATOM 405 CD GLU A 320 -2.262 -15.356 -11.080 1.00 25.00 C ATOM 406 OE1 GLU A 320 -2.833 -16.109 -11.906 1.00 25.00 O ATOM 407 OE2 GLU A 320 -2.772 -14.269 -10.711 1.00 25.00 O ATOM 0 H GLU A 320 1.057 -19.790 -10.259 1.00 25.00 H new ATOM 0 HA GLU A 320 1.358 -16.861 -10.408 1.00 25.00 H new ATOM 0 HB2 GLU A 320 -0.988 -17.767 -11.370 1.00 25.00 H new ATOM 0 HB3 GLU A 320 -1.364 -17.690 -9.661 1.00 25.00 H new ATOM 0 HG2 GLU A 320 -0.736 -15.322 -9.556 1.00 25.00 H new ATOM 0 HG3 GLU A 320 -0.108 -15.363 -11.191 1.00 25.00 H new ATOM 414 N PRO A 321 2.110 -17.690 -8.029 1.00 25.00 N ATOM 415 CA PRO A 321 2.321 -17.989 -6.604 1.00 25.00 C ATOM 416 C PRO A 321 1.590 -17.019 -5.679 1.00 25.00 C ATOM 417 O PRO A 321 1.589 -17.185 -4.465 1.00 25.00 O ATOM 418 CB PRO A 321 3.836 -17.849 -6.455 1.00 25.00 C ATOM 419 CG PRO A 321 4.194 -16.795 -7.433 1.00 25.00 C ATOM 420 CD PRO A 321 3.314 -17.075 -8.628 1.00 25.00 C ATOM 0 HA PRO A 321 1.933 -18.968 -6.325 1.00 25.00 H new ATOM 0 HB2 PRO A 321 4.113 -17.563 -5.440 1.00 25.00 H new ATOM 0 HB3 PRO A 321 4.347 -18.787 -6.673 1.00 25.00 H new ATOM 0 HG2 PRO A 321 4.010 -15.799 -7.029 1.00 25.00 H new ATOM 0 HG3 PRO A 321 5.250 -16.841 -7.698 1.00 25.00 H new ATOM 0 HD2 PRO A 321 3.071 -16.162 -9.171 1.00 25.00 H new ATOM 0 HD3 PRO A 321 3.799 -17.747 -9.336 1.00 25.00 H new ATOM 428 N SER A 322 0.966 -16.016 -6.277 1.00 25.00 N ATOM 429 CA SER A 322 0.239 -14.987 -5.543 1.00 25.00 C ATOM 430 C SER A 322 -1.114 -14.829 -6.211 1.00 25.00 C ATOM 431 O SER A 322 -1.500 -13.729 -6.613 1.00 25.00 O ATOM 432 CB SER A 322 1.010 -13.667 -5.572 1.00 25.00 C ATOM 433 OG SER A 322 2.348 -13.860 -5.139 1.00 25.00 O ATOM 0 H SER A 322 0.948 -15.891 -7.289 1.00 25.00 H new ATOM 0 HA SER A 322 0.118 -15.271 -4.498 1.00 25.00 H new ATOM 0 HB2 SER A 322 1.004 -13.259 -6.583 1.00 25.00 H new ATOM 0 HB3 SER A 322 0.516 -12.937 -4.931 1.00 25.00 H new ATOM 0 HG SER A 322 2.827 -13.005 -5.166 1.00 25.00 H new ATOM 439 N LEU A 323 -1.803 -15.955 -6.350 1.00 25.00 N ATOM 440 CA LEU A 323 -3.124 -16.019 -6.980 1.00 25.00 C ATOM 441 C LEU A 323 -4.129 -15.213 -6.156 1.00 25.00 C ATOM 442 O LEU A 323 -4.119 -15.350 -4.922 1.00 25.00 O ATOM 443 CB LEU A 323 -3.549 -17.500 -7.085 1.00 25.00 C ATOM 444 CG LEU A 323 -4.825 -17.908 -7.853 1.00 25.00 C ATOM 445 CD1 LEU A 323 -6.098 -17.650 -7.053 1.00 25.00 C ATOM 446 CD2 LEU A 323 -4.912 -17.214 -9.210 1.00 25.00 C ATOM 447 OXT LEU A 323 -4.906 -14.446 -6.771 1.00 25.00 O ATOM 0 H LEU A 323 -1.461 -16.860 -6.027 1.00 25.00 H new ATOM 0 HA LEU A 323 -3.090 -15.588 -7.981 1.00 25.00 H new ATOM 0 HB2 LEU A 323 -2.717 -18.040 -7.538 1.00 25.00 H new ATOM 0 HB3 LEU A 323 -3.655 -17.875 -6.067 1.00 25.00 H new ATOM 0 HG LEU A 323 -4.746 -18.983 -8.014 1.00 25.00 H new ATOM 0 HD11 LEU A 323 -6.965 -17.955 -7.640 1.00 25.00 H new ATOM 0 HD12 LEU A 323 -6.068 -18.223 -6.126 1.00 25.00 H new ATOM 0 HD13 LEU A 323 -6.173 -16.588 -6.821 1.00 25.00 H new ATOM 0 HD21 LEU A 323 -5.823 -17.526 -9.721 1.00 25.00 H new ATOM 0 HD22 LEU A 323 -4.929 -16.134 -9.066 1.00 25.00 H new ATOM 0 HD23 LEU A 323 -4.046 -17.486 -9.814 1.00 25.00 H new TER 459 LEU A 323