USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=7 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 303 SER OG : rot 113:sc= 0.949 USER MOD Set 1.2: A 306 TYR OH : rot 180:sc= 0 USER MOD Single : A 298 THR OG1 : rot -26:sc= 0.259 USER MOD Single : A 299 ASN : amide:sc= 0.512 K(o=0.51,f=-2.1!) 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 307 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 308 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.06) USER MOD Single : A 312 LYS NZ :NH3+ -175:sc= 0.888 (180deg=0.506) USER MOD Single : A 319 LYS NZ :NH3+ 157:sc= 1.31 (180deg=0.92) USER MOD Single : A 322 SER OG : rot -74:sc= 0.796 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 298 6.741 8.810 -10.662 1.00 25.00 N ATOM 2 CA THR A 298 6.812 7.330 -10.646 1.00 25.00 C ATOM 3 C THR A 298 5.551 6.748 -11.254 1.00 25.00 C ATOM 4 O THR A 298 4.621 7.514 -11.529 1.00 25.00 O ATOM 5 CB THR A 298 6.933 6.855 -9.189 1.00 25.00 C ATOM 6 OG1 THR A 298 5.876 7.455 -8.431 1.00 25.00 O ATOM 7 CG2 THR A 298 8.274 7.281 -8.561 1.00 25.00 C ATOM 0 HA THR A 298 7.675 7.000 -11.224 1.00 25.00 H new ATOM 0 HB THR A 298 6.875 5.767 -9.177 1.00 25.00 H new ATOM 0 HG1 THR A 298 5.603 8.294 -8.858 1.00 25.00 H new ATOM 0 HG21 THR A 298 8.322 6.927 -7.531 1.00 25.00 H new ATOM 0 HG22 THR A 298 9.096 6.850 -9.132 1.00 25.00 H new ATOM 0 HG23 THR A 298 8.353 8.368 -8.575 1.00 25.00 H new ATOM 17 N ASN A 299 5.512 5.426 -11.476 1.00 25.00 N ATOM 18 CA ASN A 299 4.348 4.791 -12.086 1.00 25.00 C ATOM 19 C ASN A 299 3.709 3.792 -11.117 1.00 25.00 C ATOM 20 O ASN A 299 4.307 2.814 -10.744 1.00 25.00 O ATOM 21 CB ASN A 299 4.664 4.155 -13.443 1.00 25.00 C ATOM 22 CG ASN A 299 6.062 3.618 -13.531 1.00 25.00 C ATOM 23 OD1 ASN A 299 6.475 2.754 -12.783 1.00 25.00 O ATOM 24 ND2 ASN A 299 6.809 4.126 -14.467 1.00 25.00 N ATOM 0 H ASN A 299 6.270 4.785 -11.242 1.00 25.00 H new ATOM 0 HA ASN A 299 3.620 5.576 -12.290 1.00 25.00 H new ATOM 0 HB2 ASN A 299 3.958 3.346 -13.631 1.00 25.00 H new ATOM 0 HB3 ASN A 299 4.516 4.896 -14.228 1.00 25.00 H new ATOM 0 HD21 ASN A 299 7.768 3.800 -14.587 1.00 25.00 H new ATOM 0 HD22 ASN A 299 6.436 4.850 -15.081 1.00 25.00 H new ATOM 31 N ARG A 300 2.487 4.040 -10.675 1.00 25.00 N ATOM 32 CA ARG A 300 1.760 3.224 -9.799 1.00 25.00 C ATOM 33 C ARG A 300 1.239 1.959 -10.475 1.00 25.00 C ATOM 34 O ARG A 300 0.196 1.967 -11.108 1.00 25.00 O ATOM 35 CB ARG A 300 0.636 4.170 -9.493 1.00 25.00 C ATOM 36 CG ARG A 300 0.940 5.160 -8.345 1.00 25.00 C ATOM 37 CD ARG A 300 -0.326 5.948 -7.869 1.00 25.00 C ATOM 38 NE ARG A 300 -0.786 6.936 -8.875 1.00 25.00 N ATOM 39 CZ ARG A 300 -1.798 7.779 -8.694 1.00 25.00 C ATOM 40 NH1 ARG A 300 -2.494 7.793 -7.585 1.00 25.00 N ATOM 41 NH2 ARG A 300 -2.107 8.625 -9.643 1.00 25.00 N ATOM 0 H ARG A 300 1.971 4.875 -10.953 1.00 25.00 H new ATOM 0 HA ARG A 300 2.324 2.845 -8.946 1.00 25.00 H new ATOM 0 HB2 ARG A 300 0.397 4.736 -10.393 1.00 25.00 H new ATOM 0 HB3 ARG A 300 -0.251 3.592 -9.235 1.00 25.00 H new ATOM 0 HG2 ARG A 300 1.359 4.612 -7.501 1.00 25.00 H new ATOM 0 HG3 ARG A 300 1.700 5.868 -8.675 1.00 25.00 H new ATOM 0 HD2 ARG A 300 -1.132 5.244 -7.660 1.00 25.00 H new ATOM 0 HD3 ARG A 300 -0.101 6.462 -6.935 1.00 25.00 H new ATOM 0 HE ARG A 300 -0.292 6.971 -9.767 1.00 25.00 H new ATOM 0 HH11 ARG A 300 -2.265 7.145 -6.831 1.00 25.00 H new ATOM 0 HH12 ARG A 300 -3.265 8.452 -7.475 1.00 25.00 H new ATOM 0 HH21 ARG A 300 -1.573 8.634 -10.512 1.00 25.00 H new ATOM 0 HH22 ARG A 300 -2.882 9.276 -9.514 1.00 25.00 H new ATOM 55 N ARG A 301 1.994 0.879 -10.329 1.00 25.00 N ATOM 56 CA ARG A 301 1.646 -0.429 -10.912 1.00 25.00 C ATOM 57 C ARG A 301 0.358 -1.006 -10.314 1.00 25.00 C ATOM 58 O ARG A 301 -0.188 -1.979 -10.807 1.00 25.00 O ATOM 59 CB ARG A 301 2.793 -1.449 -10.744 1.00 25.00 C ATOM 60 CG ARG A 301 4.205 -0.933 -11.034 1.00 25.00 C ATOM 61 CD ARG A 301 4.420 -0.633 -12.504 1.00 25.00 C ATOM 62 NE ARG A 301 5.792 -0.159 -12.734 1.00 25.00 N ATOM 63 CZ ARG A 301 6.847 -0.934 -12.974 1.00 25.00 C ATOM 64 NH1 ARG A 301 6.785 -2.242 -13.009 1.00 25.00 N ATOM 65 NH2 ARG A 301 8.000 -0.363 -13.187 1.00 25.00 N ATOM 0 H ARG A 301 2.868 0.875 -9.804 1.00 25.00 H new ATOM 0 HA ARG A 301 1.481 -0.251 -11.975 1.00 25.00 H new ATOM 0 HB2 ARG A 301 2.769 -1.826 -9.721 1.00 25.00 H new ATOM 0 HB3 ARG A 301 2.597 -2.297 -11.401 1.00 25.00 H new ATOM 0 HG2 ARG A 301 4.386 -0.030 -10.451 1.00 25.00 H new ATOM 0 HG3 ARG A 301 4.934 -1.674 -10.707 1.00 25.00 H new ATOM 0 HD2 ARG A 301 4.234 -1.529 -13.096 1.00 25.00 H new ATOM 0 HD3 ARG A 301 3.707 0.122 -12.836 1.00 25.00 H new ATOM 0 HE ARG A 301 5.949 0.849 -12.707 1.00 25.00 H new ATOM 0 HH11 ARG A 301 5.896 -2.715 -12.848 1.00 25.00 H new ATOM 0 HH12 ARG A 301 7.626 -2.788 -13.198 1.00 25.00 H new ATOM 0 HH21 ARG A 301 8.077 0.654 -13.167 1.00 25.00 H new ATOM 0 HH22 ARG A 301 8.825 -0.933 -13.373 1.00 25.00 H new ATOM 79 N LYS A 302 -0.149 -0.384 -9.259 1.00 25.00 N ATOM 80 CA LYS A 302 -1.378 -0.831 -8.611 1.00 25.00 C ATOM 81 C LYS A 302 -2.631 -0.526 -9.429 1.00 25.00 C ATOM 82 O LYS A 302 -3.720 -0.585 -8.900 1.00 25.00 O ATOM 83 CB LYS A 302 -1.500 -0.222 -7.208 1.00 25.00 C ATOM 84 CG LYS A 302 -0.327 -0.576 -6.280 1.00 25.00 C ATOM 85 CD LYS A 302 -0.656 -0.221 -4.830 1.00 25.00 C ATOM 86 CE LYS A 302 -1.805 -1.088 -4.327 1.00 25.00 C ATOM 87 NZ LYS A 302 -2.261 -0.695 -2.944 1.00 25.00 N ATOM 0 H LYS A 302 0.275 0.438 -8.829 1.00 25.00 H new ATOM 0 HA LYS A 302 -1.308 -1.916 -8.533 1.00 25.00 H new ATOM 0 HB2 LYS A 302 -1.568 0.862 -7.296 1.00 25.00 H new ATOM 0 HB3 LYS A 302 -2.429 -0.564 -6.752 1.00 25.00 H new ATOM 0 HG2 LYS A 302 -0.105 -1.640 -6.357 1.00 25.00 H new ATOM 0 HG3 LYS A 302 0.568 -0.040 -6.596 1.00 25.00 H new ATOM 0 HD2 LYS A 302 0.223 -0.369 -4.203 1.00 25.00 H new ATOM 0 HD3 LYS A 302 -0.926 0.833 -4.757 1.00 25.00 H new ATOM 0 HE2 LYS A 302 -2.644 -1.011 -5.019 1.00 25.00 H new ATOM 0 HE3 LYS A 302 -1.492 -2.132 -4.320 1.00 25.00 H new ATOM 0 HZ1 LYS A 302 -3.043 -1.313 -2.647 1.00 25.00 H new ATOM 0 HZ2 LYS A 302 -1.470 -0.793 -2.277 1.00 25.00 H new ATOM 0 HZ3 LYS A 302 -2.586 0.293 -2.953 1.00 25.00 H new ATOM 101 N SER A 303 -2.464 -0.217 -10.710 1.00 25.00 N ATOM 102 CA SER A 303 -3.575 0.060 -11.628 1.00 25.00 C ATOM 103 C SER A 303 -4.534 -1.121 -11.715 1.00 25.00 C ATOM 104 O SER A 303 -5.723 -0.948 -11.904 1.00 25.00 O ATOM 105 CB SER A 303 -3.007 0.308 -13.007 1.00 25.00 C ATOM 106 OG SER A 303 -1.632 0.645 -12.922 1.00 25.00 O ATOM 0 H SER A 303 -1.546 -0.150 -11.150 1.00 25.00 H new ATOM 0 HA SER A 303 -4.121 0.927 -11.255 1.00 25.00 H new ATOM 0 HB2 SER A 303 -3.132 -0.582 -13.624 1.00 25.00 H new ATOM 0 HB3 SER A 303 -3.556 1.114 -13.494 1.00 25.00 H new ATOM 0 HG SER A 303 -1.095 -0.070 -13.321 1.00 25.00 H new ATOM 112 N GLY A 304 -3.985 -2.320 -11.558 1.00 25.00 N ATOM 113 CA GLY A 304 -4.805 -3.515 -11.382 1.00 25.00 C ATOM 114 C GLY A 304 -4.778 -4.684 -12.351 1.00 25.00 C ATOM 115 O GLY A 304 -5.051 -5.805 -11.938 1.00 25.00 O ATOM 0 H GLY A 304 -2.980 -2.491 -11.549 1.00 25.00 H new ATOM 0 HA2 GLY A 304 -4.556 -3.920 -10.401 1.00 25.00 H new ATOM 0 HA3 GLY A 304 -5.840 -3.176 -11.334 1.00 25.00 H new ATOM 119 N LYS A 305 -4.406 -4.488 -13.611 1.00 25.00 N ATOM 120 CA LYS A 305 -4.307 -5.635 -14.543 1.00 25.00 C ATOM 121 C LYS A 305 -3.139 -6.519 -14.113 1.00 25.00 C ATOM 122 O LYS A 305 -3.037 -7.693 -14.455 1.00 25.00 O ATOM 123 CB LYS A 305 -4.043 -5.170 -15.983 1.00 25.00 C ATOM 124 CG LYS A 305 -5.062 -4.196 -16.584 1.00 25.00 C ATOM 125 CD LYS A 305 -4.373 -2.995 -17.125 1.00 25.00 C ATOM 126 CE LYS A 305 -3.599 -3.583 -18.233 1.00 25.00 C ATOM 127 NZ LYS A 305 -3.068 -2.619 -19.270 1.00 25.00 N ATOM 0 H LYS A 305 -4.172 -3.581 -14.014 1.00 25.00 H new ATOM 0 HA LYS A 305 -5.253 -6.176 -14.514 1.00 25.00 H new ATOM 0 HB2 LYS A 305 -3.061 -4.699 -16.015 1.00 25.00 H new ATOM 0 HB3 LYS A 305 -3.995 -6.051 -16.623 1.00 25.00 H new ATOM 0 HG2 LYS A 305 -5.623 -4.690 -17.378 1.00 25.00 H new ATOM 0 HG3 LYS A 305 -5.783 -3.898 -15.823 1.00 25.00 H new ATOM 0 HD2 LYS A 305 -5.077 -2.238 -17.471 1.00 25.00 H new ATOM 0 HD3 LYS A 305 -3.732 -2.519 -16.383 1.00 25.00 H new ATOM 0 HE2 LYS A 305 -2.755 -4.127 -17.809 1.00 25.00 H new ATOM 0 HE3 LYS A 305 -4.229 -4.315 -18.738 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 -2.542 -3.146 -19.997 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 -3.862 -2.115 -19.714 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 -2.434 -1.933 -18.813 1.00 25.00 H new ATOM 141 N TYR A 306 -2.264 -5.878 -13.366 1.00 25.00 N ATOM 142 CA TYR A 306 -0.961 -6.361 -12.959 1.00 25.00 C ATOM 143 C TYR A 306 -0.953 -7.659 -12.176 1.00 25.00 C ATOM 144 O TYR A 306 0.012 -8.399 -12.265 1.00 25.00 O ATOM 145 CB TYR A 306 -0.286 -5.239 -12.161 1.00 25.00 C ATOM 146 CG TYR A 306 -0.025 -4.001 -13.015 1.00 25.00 C ATOM 147 CD1 TYR A 306 -1.089 -3.219 -13.518 1.00 25.00 C ATOM 148 CD2 TYR A 306 1.284 -3.612 -13.333 1.00 25.00 C ATOM 149 CE1 TYR A 306 -0.859 -2.117 -14.325 1.00 25.00 C ATOM 150 CE2 TYR A 306 1.534 -2.497 -14.155 1.00 25.00 C ATOM 151 CZ TYR A 306 0.458 -1.745 -14.644 1.00 25.00 C ATOM 152 OH TYR A 306 0.693 -0.644 -15.429 1.00 25.00 O ATOM 0 H TYR A 306 -2.457 -4.944 -13.003 1.00 25.00 H new ATOM 0 HA TYR A 306 -0.415 -6.612 -13.868 1.00 25.00 H new ATOM 0 HB2 TYR A 306 -0.916 -4.968 -11.314 1.00 25.00 H new ATOM 0 HB3 TYR A 306 0.657 -5.602 -11.753 1.00 25.00 H new ATOM 0 HD1 TYR A 306 -2.105 -3.487 -13.267 1.00 25.00 H new ATOM 0 HD2 TYR A 306 2.116 -4.178 -12.940 1.00 25.00 H new ATOM 0 HE1 TYR A 306 -1.691 -1.545 -14.708 1.00 25.00 H new ATOM 0 HE2 TYR A 306 2.548 -2.223 -14.407 1.00 25.00 H new ATOM 0 HH TYR A 306 1.659 -0.529 -15.550 1.00 25.00 H new ATOM 162 N LYS A 307 -2.017 -7.967 -11.439 1.00 25.00 N ATOM 163 CA LYS A 307 -2.099 -9.247 -10.766 1.00 25.00 C ATOM 164 C LYS A 307 -1.872 -10.387 -11.743 1.00 25.00 C ATOM 165 O LYS A 307 -1.146 -11.313 -11.442 1.00 25.00 O ATOM 166 CB LYS A 307 -3.447 -9.386 -10.073 1.00 25.00 C ATOM 167 CG LYS A 307 -3.454 -10.394 -8.947 1.00 25.00 C ATOM 168 CD LYS A 307 -2.632 -9.937 -7.807 1.00 25.00 C ATOM 169 CE LYS A 307 -2.465 -11.168 -6.981 1.00 25.00 C ATOM 170 NZ LYS A 307 -1.184 -11.219 -6.184 1.00 0.00 N ATOM 0 H LYS A 307 -2.820 -7.354 -11.298 1.00 25.00 H new ATOM 0 HA LYS A 307 -1.314 -9.295 -10.012 1.00 25.00 H new ATOM 0 HB2 LYS A 307 -3.745 -8.414 -9.680 1.00 25.00 H new ATOM 0 HB3 LYS A 307 -4.196 -9.674 -10.811 1.00 25.00 H new ATOM 0 HG2 LYS A 307 -4.478 -10.562 -8.614 1.00 25.00 H new ATOM 0 HG3 LYS A 307 -3.076 -11.350 -9.310 1.00 25.00 H new ATOM 0 HD2 LYS A 307 -1.671 -9.542 -8.138 1.00 25.00 H new ATOM 0 HD3 LYS A 307 -3.127 -9.143 -7.248 1.00 25.00 H new ATOM 0 HE2 LYS A 307 -3.308 -11.247 -6.295 1.00 25.00 H new ATOM 0 HE3 LYS A 307 -2.505 -12.038 -7.636 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 -1.148 -12.105 -5.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 307 -0.371 -11.177 -6.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 307 -1.149 -10.410 -5.531 1.00 0.00 H new ATOM 184 N LYS A 308 -2.484 -10.304 -12.917 1.00 25.00 N ATOM 185 CA LYS A 308 -2.187 -11.258 -13.977 1.00 25.00 C ATOM 186 C LYS A 308 -0.962 -10.817 -14.772 1.00 25.00 C ATOM 187 O LYS A 308 -0.011 -11.544 -14.879 1.00 25.00 O ATOM 188 CB LYS A 308 -3.384 -11.477 -14.908 1.00 25.00 C ATOM 189 CG LYS A 308 -4.456 -12.365 -14.280 1.00 25.00 C ATOM 190 CD LYS A 308 -5.562 -11.533 -13.650 1.00 25.00 C ATOM 191 CE LYS A 308 -6.314 -10.761 -14.723 1.00 25.00 C ATOM 192 NZ LYS A 308 -7.183 -11.668 -15.570 1.00 25.00 N ATOM 0 H LYS A 308 -3.179 -9.597 -13.157 1.00 25.00 H new ATOM 0 HA LYS A 308 -1.970 -12.213 -13.499 1.00 25.00 H new ATOM 0 HB2 LYS A 308 -3.821 -10.512 -15.166 1.00 25.00 H new ATOM 0 HB3 LYS A 308 -3.040 -11.930 -15.838 1.00 25.00 H new ATOM 0 HG2 LYS A 308 -4.880 -13.021 -15.041 1.00 25.00 H new ATOM 0 HG3 LYS A 308 -4.003 -13.005 -13.523 1.00 25.00 H new ATOM 0 HD2 LYS A 308 -6.251 -12.181 -13.108 1.00 25.00 H new ATOM 0 HD3 LYS A 308 -5.137 -10.840 -12.923 1.00 25.00 H new ATOM 0 HE2 LYS A 308 -6.935 -9.999 -14.253 1.00 25.00 H new ATOM 0 HE3 LYS A 308 -5.601 -10.241 -15.363 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 -7.791 -11.091 -16.185 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 -6.579 -12.280 -16.156 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 -7.776 -12.257 -14.951 1.00 25.00 H new ATOM 206 N VAL A 309 -1.021 -9.622 -15.342 1.00 25.00 N ATOM 207 CA VAL A 309 0.000 -9.149 -16.291 1.00 25.00 C ATOM 208 C VAL A 309 1.435 -9.147 -15.764 1.00 25.00 C ATOM 209 O VAL A 309 2.303 -9.787 -16.335 1.00 25.00 O ATOM 210 CB VAL A 309 -0.350 -7.693 -16.778 1.00 25.00 C ATOM 211 CG1 VAL A 309 0.739 -7.103 -17.679 1.00 25.00 C ATOM 212 CG2 VAL A 309 -1.687 -7.680 -17.531 1.00 25.00 C ATOM 0 H VAL A 309 -1.769 -8.951 -15.167 1.00 25.00 H new ATOM 0 HA VAL A 309 -0.027 -9.873 -17.105 1.00 25.00 H new ATOM 0 HB VAL A 309 -0.422 -7.075 -15.883 1.00 25.00 H new ATOM 0 HG11 VAL A 309 0.451 -6.098 -17.988 1.00 25.00 H new ATOM 0 HG12 VAL A 309 1.680 -7.058 -17.131 1.00 25.00 H new ATOM 0 HG13 VAL A 309 0.863 -7.732 -18.560 1.00 25.00 H new ATOM 0 HG21 VAL A 309 -1.910 -6.665 -17.859 1.00 25.00 H new ATOM 0 HG22 VAL A 309 -1.622 -8.336 -18.399 1.00 25.00 H new ATOM 0 HG23 VAL A 309 -2.480 -8.030 -16.870 1.00 25.00 H new ATOM 222 N GLU A 310 1.687 -8.415 -14.694 1.00 25.00 N ATOM 223 CA GLU A 310 3.046 -8.217 -14.219 1.00 25.00 C ATOM 224 C GLU A 310 3.651 -9.502 -13.694 1.00 25.00 C ATOM 225 O GLU A 310 4.799 -9.805 -13.960 1.00 25.00 O ATOM 226 CB GLU A 310 3.028 -7.171 -13.115 1.00 25.00 C ATOM 227 CG GLU A 310 4.251 -6.262 -13.088 1.00 25.00 C ATOM 228 CD GLU A 310 4.106 -5.108 -12.096 1.00 25.00 C ATOM 229 OE1 GLU A 310 3.396 -5.260 -11.077 1.00 25.00 O ATOM 230 OE2 GLU A 310 4.689 -4.027 -12.354 1.00 25.00 O ATOM 0 H GLU A 310 0.971 -7.948 -14.138 1.00 25.00 H new ATOM 0 HA GLU A 310 3.660 -7.884 -15.056 1.00 25.00 H new ATOM 0 HB2 GLU A 310 2.136 -6.556 -13.229 1.00 25.00 H new ATOM 0 HB3 GLU A 310 2.945 -7.677 -12.153 1.00 25.00 H new ATOM 0 HG2 GLU A 310 5.131 -6.851 -12.828 1.00 25.00 H new ATOM 0 HG3 GLU A 310 4.421 -5.859 -14.086 1.00 25.00 H new ATOM 237 N ILE A 311 2.860 -10.261 -12.952 1.00 25.00 N ATOM 238 CA ILE A 311 3.336 -11.516 -12.377 1.00 25.00 C ATOM 239 C ILE A 311 3.653 -12.486 -13.508 1.00 25.00 C ATOM 240 O ILE A 311 4.620 -13.249 -13.440 1.00 25.00 O ATOM 241 CB ILE A 311 2.265 -12.137 -11.420 1.00 25.00 C ATOM 242 CG1 ILE A 311 1.910 -11.148 -10.281 1.00 25.00 C ATOM 243 CG2 ILE A 311 2.752 -13.489 -10.835 1.00 25.00 C ATOM 244 CD1 ILE A 311 3.086 -10.726 -9.356 1.00 25.00 C ATOM 0 H ILE A 311 1.890 -10.034 -12.733 1.00 25.00 H new ATOM 0 HA ILE A 311 4.234 -11.321 -11.790 1.00 25.00 H new ATOM 0 HB ILE A 311 1.366 -12.328 -12.005 1.00 25.00 H new ATOM 0 HG12 ILE A 311 1.483 -10.249 -10.726 1.00 25.00 H new ATOM 0 HG13 ILE A 311 1.132 -11.598 -9.664 1.00 25.00 H new ATOM 0 HG21 ILE A 311 1.987 -13.896 -10.174 1.00 25.00 H new ATOM 0 HG22 ILE A 311 2.940 -14.190 -11.648 1.00 25.00 H new ATOM 0 HG23 ILE A 311 3.672 -13.331 -10.272 1.00 25.00 H new ATOM 0 HD11 ILE A 311 2.722 -10.034 -8.597 1.00 25.00 H new ATOM 0 HD12 ILE A 311 3.503 -11.609 -8.872 1.00 25.00 H new ATOM 0 HD13 ILE A 311 3.859 -10.239 -9.950 1.00 25.00 H new ATOM 256 N LYS A 312 2.844 -12.450 -14.558 1.00 25.00 N ATOM 257 CA LYS A 312 3.048 -13.371 -15.677 1.00 25.00 C ATOM 258 C LYS A 312 4.322 -13.038 -16.407 1.00 25.00 C ATOM 259 O LYS A 312 5.131 -13.900 -16.622 1.00 25.00 O ATOM 260 CB LYS A 312 1.888 -13.355 -16.676 1.00 25.00 C ATOM 261 CG LYS A 312 0.717 -14.264 -16.276 1.00 25.00 C ATOM 262 CD LYS A 312 -0.516 -14.059 -17.178 1.00 25.00 C ATOM 263 CE LYS A 312 -0.303 -14.532 -18.627 1.00 25.00 C ATOM 264 NZ LYS A 312 -0.170 -16.024 -18.740 1.00 25.00 N ATOM 0 H LYS A 312 2.057 -11.810 -14.662 1.00 25.00 H new ATOM 0 HA LYS A 312 3.107 -14.370 -15.244 1.00 25.00 H new ATOM 0 HB2 LYS A 312 1.524 -12.333 -16.780 1.00 25.00 H new ATOM 0 HB3 LYS A 312 2.258 -13.663 -17.654 1.00 25.00 H new ATOM 0 HG2 LYS A 312 1.034 -15.306 -16.329 1.00 25.00 H new ATOM 0 HG3 LYS A 312 0.443 -14.066 -15.240 1.00 25.00 H new ATOM 0 HD2 LYS A 312 -1.363 -14.596 -16.750 1.00 25.00 H new ATOM 0 HD3 LYS A 312 -0.780 -13.001 -17.185 1.00 25.00 H new ATOM 0 HE2 LYS A 312 -1.141 -14.199 -19.240 1.00 25.00 H new ATOM 0 HE3 LYS A 312 0.593 -14.061 -19.030 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 0.056 -16.279 -19.723 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 0.592 -16.353 -18.113 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 -1.065 -16.474 -18.462 1.00 25.00 H new ATOM 278 N GLU A 313 4.527 -11.804 -16.810 1.00 25.00 N ATOM 279 CA GLU A 313 5.712 -11.532 -17.613 1.00 25.00 C ATOM 280 C GLU A 313 7.011 -11.506 -16.819 1.00 25.00 C ATOM 281 O GLU A 313 8.068 -11.841 -17.348 1.00 25.00 O ATOM 282 CB GLU A 313 5.564 -10.210 -18.359 1.00 25.00 C ATOM 283 CG GLU A 313 4.288 -10.092 -19.214 1.00 25.00 C ATOM 284 CD GLU A 313 4.012 -8.655 -19.660 1.00 25.00 C ATOM 285 OE1 GLU A 313 3.837 -7.774 -18.784 1.00 25.00 O ATOM 286 OE2 GLU A 313 3.955 -8.407 -20.884 1.00 25.00 O ATOM 0 H GLU A 313 3.926 -11.004 -16.611 1.00 25.00 H new ATOM 0 HA GLU A 313 5.780 -12.366 -18.311 1.00 25.00 H new ATOM 0 HB2 GLU A 313 5.576 -9.396 -17.634 1.00 25.00 H new ATOM 0 HB3 GLU A 313 6.431 -10.074 -19.005 1.00 25.00 H new ATOM 0 HG2 GLU A 313 4.383 -10.730 -20.093 1.00 25.00 H new ATOM 0 HG3 GLU A 313 3.436 -10.462 -18.643 1.00 25.00 H new ATOM 293 N LEU A 314 6.948 -11.124 -15.553 1.00 25.00 N ATOM 294 CA LEU A 314 8.139 -11.082 -14.725 1.00 25.00 C ATOM 295 C LEU A 314 8.640 -12.499 -14.456 1.00 25.00 C ATOM 296 O LEU A 314 9.841 -12.717 -14.283 1.00 25.00 O ATOM 297 CB LEU A 314 7.803 -10.374 -13.408 1.00 25.00 C ATOM 298 CG LEU A 314 8.928 -10.225 -12.382 1.00 25.00 C ATOM 299 CD1 LEU A 314 10.093 -9.384 -12.917 1.00 25.00 C ATOM 300 CD2 LEU A 314 8.370 -9.589 -11.108 1.00 25.00 C ATOM 0 H LEU A 314 6.090 -10.841 -15.080 1.00 25.00 H new ATOM 0 HA LEU A 314 8.928 -10.534 -15.240 1.00 25.00 H new ATOM 0 HB2 LEU A 314 7.431 -9.378 -13.647 1.00 25.00 H new ATOM 0 HB3 LEU A 314 6.984 -10.915 -12.934 1.00 25.00 H new ATOM 0 HG LEU A 314 9.319 -11.220 -12.168 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.867 -9.307 -12.153 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.507 -9.860 -13.806 1.00 25.00 H new ATOM 0 HD13 LEU A 314 9.735 -8.387 -13.173 1.00 25.00 H new ATOM 0 HD21 LEU A 314 9.169 -9.481 -10.375 1.00 25.00 H new ATOM 0 HD22 LEU A 314 7.958 -8.607 -11.342 1.00 25.00 H new ATOM 0 HD23 LEU A 314 7.585 -10.224 -10.698 1.00 25.00 H new ATOM 312 N GLY A 315 7.719 -13.455 -14.409 1.00 25.00 N ATOM 313 CA GLY A 315 8.086 -14.823 -14.083 1.00 25.00 C ATOM 314 C GLY A 315 7.823 -15.928 -15.090 1.00 25.00 C ATOM 315 O GLY A 315 8.659 -16.811 -15.212 1.00 25.00 O ATOM 0 H GLY A 315 6.726 -13.309 -14.590 1.00 25.00 H new ATOM 0 HA2 GLY A 315 9.153 -14.831 -13.861 1.00 25.00 H new ATOM 0 HA3 GLY A 315 7.567 -15.090 -13.162 1.00 25.00 H new ATOM 319 N GLU A 316 6.700 -15.932 -15.795 1.00 25.00 N ATOM 320 CA GLU A 316 6.314 -17.122 -16.572 1.00 25.00 C ATOM 321 C GLU A 316 7.178 -17.318 -17.799 1.00 25.00 C ATOM 322 O GLU A 316 7.288 -18.418 -18.325 1.00 25.00 O ATOM 323 CB GLU A 316 4.824 -17.104 -16.941 1.00 25.00 C ATOM 324 CG GLU A 316 4.489 -16.567 -18.336 1.00 25.00 C ATOM 325 CD GLU A 316 2.994 -16.447 -18.549 1.00 25.00 C ATOM 326 OE1 GLU A 316 2.216 -17.063 -17.781 1.00 25.00 O ATOM 327 OE2 GLU A 316 2.572 -15.727 -19.481 1.00 25.00 O ATOM 0 H GLU A 316 6.048 -15.150 -15.851 1.00 25.00 H new ATOM 0 HA GLU A 316 6.485 -17.980 -15.921 1.00 25.00 H new ATOM 0 HB2 GLU A 316 4.437 -18.120 -16.861 1.00 25.00 H new ATOM 0 HB3 GLU A 316 4.294 -16.502 -16.203 1.00 25.00 H new ATOM 0 HG2 GLU A 316 4.955 -15.591 -18.471 1.00 25.00 H new ATOM 0 HG3 GLU A 316 4.912 -17.229 -19.092 1.00 25.00 H new ATOM 334 N LEU A 317 7.815 -16.247 -18.253 1.00 25.00 N ATOM 335 CA LEU A 317 8.720 -16.355 -19.380 1.00 25.00 C ATOM 336 C LEU A 317 9.936 -17.218 -19.009 1.00 25.00 C ATOM 337 O LEU A 317 10.590 -17.776 -19.886 1.00 25.00 O ATOM 338 CB LEU A 317 9.169 -14.954 -19.808 1.00 25.00 C ATOM 339 CG LEU A 317 8.050 -13.999 -20.273 1.00 25.00 C ATOM 340 CD1 LEU A 317 8.654 -12.636 -20.607 1.00 25.00 C ATOM 341 CD2 LEU A 317 7.300 -14.538 -21.495 1.00 25.00 C ATOM 0 H LEU A 317 7.722 -15.309 -17.863 1.00 25.00 H new ATOM 0 HA LEU A 317 8.203 -16.835 -20.211 1.00 25.00 H new ATOM 0 HB2 LEU A 317 9.691 -14.490 -18.971 1.00 25.00 H new ATOM 0 HB3 LEU A 317 9.892 -15.057 -20.618 1.00 25.00 H new ATOM 0 HG LEU A 317 7.331 -13.909 -19.459 1.00 25.00 H new ATOM 0 HD11 LEU A 317 7.865 -11.959 -20.936 1.00 25.00 H new ATOM 0 HD12 LEU A 317 9.138 -12.226 -19.721 1.00 25.00 H new ATOM 0 HD13 LEU A 317 9.390 -12.749 -21.403 1.00 25.00 H new ATOM 0 HD21 LEU A 317 6.522 -13.832 -21.785 1.00 25.00 H new ATOM 0 HD22 LEU A 317 7.998 -14.669 -22.322 1.00 25.00 H new ATOM 0 HD23 LEU A 317 6.845 -15.497 -21.249 1.00 25.00 H new ATOM 353 N ARG A 318 10.251 -17.300 -17.716 1.00 25.00 N ATOM 354 CA ARG A 318 11.383 -18.112 -17.233 1.00 25.00 C ATOM 355 C ARG A 318 11.066 -19.348 -16.382 1.00 25.00 C ATOM 356 O ARG A 318 11.747 -20.357 -16.515 1.00 25.00 O ATOM 357 CB ARG A 318 12.402 -17.211 -16.551 1.00 25.00 C ATOM 358 CG ARG A 318 13.270 -16.534 -17.596 1.00 25.00 C ATOM 359 CD ARG A 318 14.123 -15.414 -17.048 1.00 25.00 C ATOM 360 NE ARG A 318 14.961 -14.860 -18.129 1.00 25.00 N ATOM 361 CZ ARG A 318 14.557 -13.983 -19.045 1.00 25.00 C ATOM 362 NH1 ARG A 318 13.341 -13.493 -19.069 1.00 25.00 N ATOM 363 NH2 ARG A 318 15.399 -13.599 -19.965 1.00 25.00 N ATOM 0 H ARG A 318 9.741 -16.815 -16.978 1.00 25.00 H new ATOM 0 HA ARG A 318 11.791 -18.563 -18.137 1.00 25.00 H new ATOM 0 HB2 ARG A 318 11.891 -16.461 -15.947 1.00 25.00 H new ATOM 0 HB3 ARG A 318 13.023 -17.797 -15.873 1.00 25.00 H new ATOM 0 HG2 ARG A 318 13.918 -17.280 -18.055 1.00 25.00 H new ATOM 0 HG3 ARG A 318 12.630 -16.138 -18.385 1.00 25.00 H new ATOM 0 HD2 ARG A 318 13.490 -14.633 -16.627 1.00 25.00 H new ATOM 0 HD3 ARG A 318 14.752 -15.784 -16.239 1.00 25.00 H new ATOM 0 HE ARG A 318 15.930 -15.175 -18.178 1.00 25.00 H new ATOM 0 HH11 ARG A 318 12.661 -13.782 -18.366 1.00 25.00 H new ATOM 0 HH12 ARG A 318 13.075 -12.823 -19.790 1.00 25.00 H new ATOM 0 HH21 ARG A 318 16.349 -13.970 -19.974 1.00 25.00 H new ATOM 0 HH22 ARG A 318 15.107 -12.928 -20.675 1.00 25.00 H new ATOM 377 N LYS A 319 10.069 -19.275 -15.507 1.00 25.00 N ATOM 378 CA LYS A 319 9.704 -20.404 -14.642 1.00 25.00 C ATOM 379 C LYS A 319 8.241 -20.750 -14.838 1.00 25.00 C ATOM 380 O LYS A 319 7.522 -20.049 -15.530 1.00 25.00 O ATOM 381 CB LYS A 319 9.938 -20.034 -13.173 1.00 25.00 C ATOM 382 CG LYS A 319 9.019 -18.909 -12.675 1.00 25.00 C ATOM 383 CD LYS A 319 9.218 -18.654 -11.215 1.00 25.00 C ATOM 384 CE LYS A 319 8.881 -19.901 -10.384 1.00 25.00 C ATOM 385 NZ LYS A 319 7.404 -20.224 -10.300 1.00 25.00 N ATOM 0 H LYS A 319 9.493 -18.444 -15.374 1.00 25.00 H new ATOM 0 HA LYS A 319 10.323 -21.262 -14.905 1.00 25.00 H new ATOM 0 HB2 LYS A 319 9.786 -20.918 -12.554 1.00 25.00 H new ATOM 0 HB3 LYS A 319 10.976 -19.729 -13.043 1.00 25.00 H new ATOM 0 HG2 LYS A 319 9.220 -17.997 -13.237 1.00 25.00 H new ATOM 0 HG3 LYS A 319 7.979 -19.176 -12.862 1.00 25.00 H new ATOM 0 HD2 LYS A 319 10.251 -18.360 -11.032 1.00 25.00 H new ATOM 0 HD3 LYS A 319 8.589 -17.822 -10.899 1.00 25.00 H new ATOM 0 HE2 LYS A 319 9.403 -20.758 -10.811 1.00 25.00 H new ATOM 0 HE3 LYS A 319 9.267 -19.763 -9.374 1.00 25.00 H new ATOM 0 HZ1 LYS A 319 7.281 -21.233 -10.081 1.00 25.00 H new ATOM 0 HZ2 LYS A 319 6.965 -19.651 -9.551 1.00 25.00 H new ATOM 0 HZ3 LYS A 319 6.950 -20.010 -11.211 1.00 25.00 H new ATOM 399 N GLU A 320 7.797 -21.818 -14.204 1.00 25.00 N ATOM 400 CA GLU A 320 6.395 -22.207 -14.254 1.00 25.00 C ATOM 401 C GLU A 320 5.488 -21.126 -13.675 1.00 25.00 C ATOM 402 O GLU A 320 5.805 -20.511 -12.653 1.00 25.00 O ATOM 403 CB GLU A 320 6.165 -23.536 -13.547 1.00 25.00 C ATOM 404 CG GLU A 320 6.443 -23.584 -12.069 1.00 25.00 C ATOM 405 CD GLU A 320 7.917 -23.426 -11.685 1.00 25.00 C ATOM 406 OE1 GLU A 320 8.807 -23.764 -12.495 1.00 25.00 O ATOM 407 OE2 GLU A 320 8.181 -22.944 -10.567 1.00 25.00 O ATOM 0 H GLU A 320 8.386 -22.436 -13.646 1.00 25.00 H new ATOM 0 HA GLU A 320 6.135 -22.331 -15.305 1.00 25.00 H new ATOM 0 HB2 GLU A 320 5.127 -23.828 -13.705 1.00 25.00 H new ATOM 0 HB3 GLU A 320 6.786 -24.289 -14.032 1.00 25.00 H new ATOM 0 HG2 GLU A 320 5.869 -22.797 -11.580 1.00 25.00 H new ATOM 0 HG3 GLU A 320 6.080 -24.534 -11.676 1.00 25.00 H new ATOM 414 N PRO A 321 4.324 -20.893 -14.312 1.00 25.00 N ATOM 415 CA PRO A 321 3.362 -19.987 -13.683 1.00 25.00 C ATOM 416 C PRO A 321 2.620 -20.709 -12.558 1.00 25.00 C ATOM 417 O PRO A 321 1.673 -20.175 -11.980 1.00 25.00 O ATOM 418 CB PRO A 321 2.417 -19.648 -14.835 1.00 25.00 C ATOM 419 CG PRO A 321 2.386 -20.888 -15.639 1.00 25.00 C ATOM 420 CD PRO A 321 3.798 -21.428 -15.586 1.00 25.00 C ATOM 0 HA PRO A 321 3.815 -19.105 -13.229 1.00 25.00 H new ATOM 0 HB2 PRO A 321 1.424 -19.380 -14.473 1.00 25.00 H new ATOM 0 HB3 PRO A 321 2.783 -18.802 -15.417 1.00 25.00 H new ATOM 0 HG2 PRO A 321 1.674 -21.605 -15.230 1.00 25.00 H new ATOM 0 HG3 PRO A 321 2.080 -20.685 -16.665 1.00 25.00 H new ATOM 0 HD2 PRO A 321 3.812 -22.518 -15.600 1.00 25.00 H new ATOM 0 HD3 PRO A 321 4.389 -21.091 -16.438 1.00 25.00 H new ATOM 428 N SER A 322 3.046 -21.933 -12.261 1.00 25.00 N ATOM 429 CA SER A 322 2.441 -22.722 -11.234 1.00 25.00 C ATOM 430 C SER A 322 2.897 -22.204 -9.899 1.00 25.00 C ATOM 431 O SER A 322 3.973 -21.620 -9.729 1.00 25.00 O ATOM 432 CB SER A 322 2.836 -24.198 -11.365 1.00 25.00 C ATOM 433 OG SER A 322 2.121 -25.012 -10.444 1.00 25.00 O ATOM 0 H SER A 322 3.823 -22.392 -12.736 1.00 25.00 H new ATOM 0 HA SER A 322 1.357 -22.650 -11.327 1.00 25.00 H new ATOM 0 HB2 SER A 322 2.641 -24.539 -12.382 1.00 25.00 H new ATOM 0 HB3 SER A 322 3.907 -24.306 -11.193 1.00 25.00 H new ATOM 0 HG SER A 322 2.481 -24.879 -9.542 1.00 25.00 H new ATOM 439 N LEU A 323 2.019 -22.469 -8.973 1.00 25.00 N ATOM 440 CA LEU A 323 2.196 -22.182 -7.556 1.00 25.00 C ATOM 441 C LEU A 323 2.763 -23.467 -6.965 1.00 25.00 C ATOM 442 O LEU A 323 2.723 -24.488 -7.698 1.00 25.00 O ATOM 443 CB LEU A 323 0.857 -21.844 -6.873 1.00 25.00 C ATOM 444 CG LEU A 323 0.190 -20.486 -7.160 1.00 25.00 C ATOM 445 CD1 LEU A 323 -0.360 -20.359 -8.586 1.00 25.00 C ATOM 446 CD2 LEU A 323 -0.955 -20.296 -6.164 1.00 25.00 C ATOM 447 OXT LEU A 323 3.219 -23.452 -5.808 1.00 25.00 O ATOM 0 H LEU A 323 1.122 -22.908 -9.181 1.00 25.00 H new ATOM 0 HA LEU A 323 2.846 -21.320 -7.407 1.00 25.00 H new ATOM 0 HB2 LEU A 323 0.145 -22.623 -7.144 1.00 25.00 H new ATOM 0 HB3 LEU A 323 1.011 -21.913 -5.796 1.00 25.00 H new ATOM 0 HG LEU A 323 0.957 -19.718 -7.055 1.00 25.00 H new ATOM 0 HD11 LEU A 323 -0.815 -19.377 -8.714 1.00 25.00 H new ATOM 0 HD12 LEU A 323 0.453 -20.479 -9.302 1.00 25.00 H new ATOM 0 HD13 LEU A 323 -1.110 -21.131 -8.757 1.00 25.00 H new ATOM 0 HD21 LEU A 323 -1.443 -19.339 -6.349 1.00 25.00 H new ATOM 0 HD22 LEU A 323 -1.679 -21.102 -6.284 1.00 25.00 H new ATOM 0 HD23 LEU A 323 -0.560 -20.312 -5.148 1.00 25.00 H new TER 459 LEU A 323