USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 217 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 Single : A 293 SER OG : rot 180:sc= 0 USER MOD Single : A 294 LYS NZ :NH3+ 161:sc= -0.398 (180deg=-1.2) USER MOD Single : A 296 ASN :FLIP amide:sc= -0.109 F(o=-1.8!,f=-0.11) USER MOD Single : A 298 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 299 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 305 SER OG : rot 180:sc= 0 USER MOD Single : A 307 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 310 TYR OH : rot 180:sc= 0 USER MOD Single : A 311 LYS NZ :NH3+ 140:sc= 0.126 (180deg=0) USER MOD Single : A 316 SER OG : rot -76:sc= 0.503 USER MOD Single : A 317 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 319 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 292 -31.453 12.884 -5.560 1.00 0.00 N ATOM 2 CA GLY A 292 -31.898 11.566 -5.120 1.00 0.00 C ATOM 3 C GLY A 292 -30.837 10.508 -5.408 1.00 0.00 C ATOM 4 O GLY A 292 -31.007 9.669 -6.293 1.00 0.00 O ATOM 0 HA2 GLY A 292 -32.114 11.589 -4.052 1.00 0.00 H new ATOM 0 HA3 GLY A 292 -32.826 11.303 -5.627 1.00 0.00 H new ATOM 8 N SER A 293 -29.740 10.557 -4.655 1.00 0.00 N ATOM 9 CA SER A 293 -28.646 9.602 -4.831 1.00 0.00 C ATOM 10 C SER A 293 -28.371 8.859 -3.526 1.00 0.00 C ATOM 11 O SER A 293 -28.675 9.360 -2.444 1.00 0.00 O ATOM 12 CB SER A 293 -27.383 10.337 -5.276 1.00 0.00 C ATOM 13 OG SER A 293 -26.955 11.206 -4.235 1.00 0.00 O ATOM 0 H SER A 293 -29.584 11.246 -3.919 1.00 0.00 H new ATOM 0 HA SER A 293 -28.935 8.880 -5.594 1.00 0.00 H new ATOM 0 HB2 SER A 293 -26.596 9.621 -5.514 1.00 0.00 H new ATOM 0 HB3 SER A 293 -27.581 10.907 -6.184 1.00 0.00 H new ATOM 0 HG SER A 293 -26.144 11.678 -4.516 1.00 0.00 H new ATOM 19 N LYS A 294 -27.789 7.665 -3.631 1.00 0.00 N ATOM 20 CA LYS A 294 -27.477 6.877 -2.459 1.00 0.00 C ATOM 21 C LYS A 294 -26.048 7.146 -2.026 1.00 0.00 C ATOM 22 O LYS A 294 -25.181 7.424 -2.855 1.00 0.00 O ATOM 23 CB LYS A 294 -27.647 5.388 -2.770 1.00 0.00 C ATOM 24 CG LYS A 294 -29.116 5.089 -3.074 1.00 0.00 C ATOM 25 CD LYS A 294 -29.276 3.601 -3.407 1.00 0.00 C ATOM 26 CE LYS A 294 -28.974 2.746 -2.171 1.00 0.00 C ATOM 27 NZ LYS A 294 -29.471 3.432 -0.943 1.00 0.00 N ATOM 0 H LYS A 294 -27.528 7.231 -4.516 1.00 0.00 H new ATOM 0 HA LYS A 294 -28.157 7.154 -1.654 1.00 0.00 H new ATOM 0 HB2 LYS A 294 -27.026 5.111 -3.622 1.00 0.00 H new ATOM 0 HB3 LYS A 294 -27.312 4.789 -1.923 1.00 0.00 H new ATOM 0 HG2 LYS A 294 -29.736 5.350 -2.216 1.00 0.00 H new ATOM 0 HG3 LYS A 294 -29.457 5.699 -3.911 1.00 0.00 H new ATOM 0 HD2 LYS A 294 -30.291 3.406 -3.754 1.00 0.00 H new ATOM 0 HD3 LYS A 294 -28.603 3.328 -4.220 1.00 0.00 H new ATOM 0 HE2 LYS A 294 -29.448 1.769 -2.269 1.00 0.00 H new ATOM 0 HE3 LYS A 294 -27.901 2.573 -2.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 294 -29.562 2.740 -0.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 294 -28.799 4.175 -0.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 294 -30.399 3.860 -1.136 1.00 0.00 H new ATOM 41 N ASP A 295 -25.799 7.038 -0.734 1.00 0.00 N ATOM 42 CA ASP A 295 -24.462 7.252 -0.222 1.00 0.00 C ATOM 43 C ASP A 295 -23.539 6.235 -0.872 1.00 0.00 C ATOM 44 O ASP A 295 -22.361 6.500 -1.107 1.00 0.00 O ATOM 45 CB ASP A 295 -24.435 7.149 1.315 1.00 0.00 C ATOM 46 CG ASP A 295 -24.781 5.739 1.792 1.00 0.00 C ATOM 47 OD1 ASP A 295 -24.777 4.834 0.982 1.00 0.00 O ATOM 48 OD2 ASP A 295 -25.045 5.589 2.973 1.00 0.00 O ATOM 0 H ASP A 295 -26.498 6.806 -0.028 1.00 0.00 H new ATOM 0 HA ASP A 295 -24.122 8.258 -0.468 1.00 0.00 H new ATOM 0 HB2 ASP A 295 -23.446 7.425 1.681 1.00 0.00 H new ATOM 0 HB3 ASP A 295 -25.142 7.861 1.740 1.00 0.00 H new ATOM 53 N ASN A 296 -24.098 5.067 -1.163 1.00 0.00 N ATOM 54 CA ASN A 296 -23.347 3.999 -1.793 1.00 0.00 C ATOM 55 C ASN A 296 -22.155 3.617 -0.916 1.00 0.00 C ATOM 56 O ASN A 296 -21.032 3.465 -1.397 1.00 0.00 O ATOM 57 CB ASN A 296 -22.849 4.458 -3.166 1.00 0.00 C ATOM 58 CG ASN A 296 -22.633 3.257 -4.085 1.00 0.00 C ATOM 59 OD1 ASN A 296 -22.833 2.048 -3.634 1.00 0.00 O flip ATOM 60 ND2 ASN A 296 -22.267 3.427 -5.248 1.00 0.00 N flip ATOM 0 H ASN A 296 -25.073 4.839 -0.970 1.00 0.00 H new ATOM 0 HA ASN A 296 -23.995 3.131 -1.916 1.00 0.00 H new ATOM 0 HB2 ASN A 296 -23.573 5.140 -3.613 1.00 0.00 H new ATOM 0 HB3 ASN A 296 -21.916 5.011 -3.055 1.00 0.00 H new ATOM 0 HD21 ASN A 296 -22.111 4.371 -5.601 1.00 0.00 H new ATOM 0 HD22 ASN A 296 -22.120 2.624 -5.859 1.00 0.00 H new ATOM 67 N ILE A 297 -22.418 3.489 0.381 1.00 0.00 N ATOM 68 CA ILE A 297 -21.384 3.156 1.357 1.00 0.00 C ATOM 69 C ILE A 297 -20.059 3.829 0.990 1.00 0.00 C ATOM 70 O ILE A 297 -19.986 5.057 0.941 1.00 0.00 O ATOM 71 CB ILE A 297 -21.213 1.633 1.432 1.00 0.00 C ATOM 72 CG1 ILE A 297 -22.545 1.015 1.879 1.00 0.00 C ATOM 73 CG2 ILE A 297 -20.098 1.265 2.437 1.00 0.00 C ATOM 74 CD1 ILE A 297 -22.449 -0.512 1.837 1.00 0.00 C ATOM 0 H ILE A 297 -23.347 3.612 0.784 1.00 0.00 H new ATOM 0 HA ILE A 297 -21.690 3.526 2.335 1.00 0.00 H new ATOM 0 HB ILE A 297 -20.930 1.247 0.453 1.00 0.00 H new ATOM 0 HG12 ILE A 297 -22.789 1.345 2.889 1.00 0.00 H new ATOM 0 HG13 ILE A 297 -23.351 1.356 1.229 1.00 0.00 H new ATOM 0 HG21 ILE A 297 -19.989 0.181 2.479 1.00 0.00 H new ATOM 0 HG22 ILE A 297 -19.157 1.712 2.116 1.00 0.00 H new ATOM 0 HG23 ILE A 297 -20.360 1.642 3.426 1.00 0.00 H new ATOM 0 HD11 ILE A 297 -23.397 -0.945 2.155 1.00 0.00 H new ATOM 0 HD12 ILE A 297 -22.226 -0.835 0.820 1.00 0.00 H new ATOM 0 HD13 ILE A 297 -21.655 -0.845 2.506 1.00 0.00 H new ATOM 86 N LYS A 298 -19.015 3.043 0.722 1.00 0.00 N ATOM 87 CA LYS A 298 -17.728 3.637 0.355 1.00 0.00 C ATOM 88 C LYS A 298 -16.846 2.642 -0.417 1.00 0.00 C ATOM 89 O LYS A 298 -16.980 2.508 -1.632 1.00 0.00 O ATOM 90 CB LYS A 298 -17.019 4.151 1.611 1.00 0.00 C ATOM 91 CG LYS A 298 -15.783 4.961 1.216 1.00 0.00 C ATOM 92 CD LYS A 298 -15.061 5.431 2.481 1.00 0.00 C ATOM 93 CE LYS A 298 -13.935 6.396 2.100 1.00 0.00 C ATOM 94 NZ LYS A 298 -13.317 6.960 3.335 1.00 0.00 N ATOM 0 H LYS A 298 -19.031 2.024 0.750 1.00 0.00 H new ATOM 0 HA LYS A 298 -17.913 4.479 -0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 298 -17.699 4.771 2.195 1.00 0.00 H new ATOM 0 HB3 LYS A 298 -16.728 3.313 2.244 1.00 0.00 H new ATOM 0 HG2 LYS A 298 -15.115 4.352 0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 298 -16.075 5.819 0.610 1.00 0.00 H new ATOM 0 HD2 LYS A 298 -15.765 5.924 3.152 1.00 0.00 H new ATOM 0 HD3 LYS A 298 -14.654 4.575 3.019 1.00 0.00 H new ATOM 0 HE2 LYS A 298 -13.181 5.875 1.510 1.00 0.00 H new ATOM 0 HE3 LYS A 298 -14.327 7.201 1.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 298 -12.553 7.615 3.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 298 -14.039 7.471 3.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 298 -12.928 6.187 3.912 1.00 0.00 H new ATOM 108 N HIS A 299 -15.942 1.956 0.308 1.00 0.00 N ATOM 109 CA HIS A 299 -15.025 0.966 -0.291 1.00 0.00 C ATOM 110 C HIS A 299 -13.895 1.605 -1.102 1.00 0.00 C ATOM 111 O HIS A 299 -14.009 1.802 -2.312 1.00 0.00 O ATOM 112 CB HIS A 299 -15.766 -0.088 -1.129 1.00 0.00 C ATOM 113 CG HIS A 299 -16.579 -0.964 -0.215 1.00 0.00 C ATOM 114 ND1 HIS A 299 -17.900 -0.692 0.107 1.00 0.00 N ATOM 115 CD2 HIS A 299 -16.259 -2.117 0.460 1.00 0.00 C ATOM 116 CE1 HIS A 299 -18.319 -1.661 0.944 1.00 0.00 C ATOM 117 NE2 HIS A 299 -17.356 -2.554 1.192 1.00 0.00 N ATOM 0 H HIS A 299 -15.827 2.070 1.315 1.00 0.00 H new ATOM 0 HA HIS A 299 -14.563 0.457 0.555 1.00 0.00 H new ATOM 0 HB2 HIS A 299 -16.414 0.399 -1.857 1.00 0.00 H new ATOM 0 HB3 HIS A 299 -15.052 -0.691 -1.691 1.00 0.00 H new ATOM 0 HD2 HIS A 299 -15.299 -2.610 0.427 1.00 0.00 H new ATOM 0 HE1 HIS A 299 -19.313 -1.710 1.364 1.00 0.00 H new ATOM 0 HE2 HIS A 299 -17.414 -3.378 1.790 1.00 0.00 H new ATOM 126 N VAL A 300 -12.795 1.910 -0.410 1.00 0.00 N ATOM 127 CA VAL A 300 -11.613 2.510 -1.036 1.00 0.00 C ATOM 128 C VAL A 300 -10.381 1.634 -0.756 1.00 0.00 C ATOM 129 O VAL A 300 -9.581 1.945 0.125 1.00 0.00 O ATOM 130 CB VAL A 300 -11.380 3.906 -0.455 1.00 0.00 C ATOM 131 CG1 VAL A 300 -12.361 4.900 -1.091 1.00 0.00 C ATOM 132 CG2 VAL A 300 -11.592 3.853 1.065 1.00 0.00 C ATOM 0 H VAL A 300 -12.698 1.750 0.593 1.00 0.00 H new ATOM 0 HA VAL A 300 -11.773 2.582 -2.112 1.00 0.00 H new ATOM 0 HB VAL A 300 -10.363 4.233 -0.669 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -12.193 5.894 -0.675 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -12.204 4.926 -2.169 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -13.384 4.587 -0.881 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -11.428 4.843 1.490 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -12.611 3.530 1.279 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -10.888 3.148 1.506 1.00 0.00 H new ATOM 142 N PRO A 301 -10.227 0.538 -1.464 1.00 0.00 N ATOM 143 CA PRO A 301 -9.080 -0.391 -1.233 1.00 0.00 C ATOM 144 C PRO A 301 -7.719 0.294 -1.357 1.00 0.00 C ATOM 145 O PRO A 301 -6.748 -0.150 -0.755 1.00 0.00 O ATOM 146 CB PRO A 301 -9.253 -1.489 -2.295 1.00 0.00 C ATOM 147 CG PRO A 301 -10.604 -1.272 -2.930 1.00 0.00 C ATOM 148 CD PRO A 301 -11.313 -0.161 -2.153 1.00 0.00 C ATOM 0 HA PRO A 301 -9.091 -0.782 -0.215 1.00 0.00 H new ATOM 0 HB2 PRO A 301 -8.461 -1.433 -3.042 1.00 0.00 H new ATOM 0 HB3 PRO A 301 -9.193 -2.478 -1.841 1.00 0.00 H new ATOM 0 HG2 PRO A 301 -10.493 -0.994 -3.978 1.00 0.00 H new ATOM 0 HG3 PRO A 301 -11.190 -2.190 -2.904 1.00 0.00 H new ATOM 0 HD2 PRO A 301 -11.858 0.507 -2.820 1.00 0.00 H new ATOM 0 HD3 PRO A 301 -12.037 -0.567 -1.447 1.00 0.00 H new ATOM 156 N GLY A 302 -7.660 1.388 -2.100 1.00 0.00 N ATOM 157 CA GLY A 302 -6.410 2.133 -2.249 1.00 0.00 C ATOM 158 C GLY A 302 -6.111 2.874 -0.955 1.00 0.00 C ATOM 159 O GLY A 302 -5.307 3.804 -0.912 1.00 0.00 O ATOM 0 H GLY A 302 -8.453 1.781 -2.607 1.00 0.00 H new ATOM 0 HA2 GLY A 302 -5.593 1.452 -2.489 1.00 0.00 H new ATOM 0 HA3 GLY A 302 -6.490 2.839 -3.076 1.00 0.00 H new ATOM 163 N GLY A 303 -6.780 2.427 0.096 1.00 0.00 N ATOM 164 CA GLY A 303 -6.644 2.998 1.427 1.00 0.00 C ATOM 165 C GLY A 303 -5.197 2.980 1.880 1.00 0.00 C ATOM 166 O GLY A 303 -4.807 3.687 2.808 1.00 0.00 O ATOM 0 H GLY A 303 -7.439 1.650 0.049 1.00 0.00 H new ATOM 0 HA2 GLY A 303 -7.016 4.022 1.427 1.00 0.00 H new ATOM 0 HA3 GLY A 303 -7.257 2.436 2.132 1.00 0.00 H new ATOM 170 N GLY A 304 -4.443 2.073 1.288 1.00 0.00 N ATOM 171 CA GLY A 304 -3.064 1.839 1.676 1.00 0.00 C ATOM 172 C GLY A 304 -3.131 0.645 2.589 1.00 0.00 C ATOM 173 O GLY A 304 -2.131 0.054 2.997 1.00 0.00 O ATOM 0 H GLY A 304 -4.768 1.478 0.526 1.00 0.00 H new ATOM 0 HA2 GLY A 304 -2.435 1.641 0.808 1.00 0.00 H new ATOM 0 HA3 GLY A 304 -2.642 2.705 2.185 1.00 0.00 H new ATOM 177 N SER A 305 -4.386 0.274 2.807 1.00 0.00 N ATOM 178 CA SER A 305 -4.748 -0.883 3.562 1.00 0.00 C ATOM 179 C SER A 305 -4.231 -2.071 2.784 1.00 0.00 C ATOM 180 O SER A 305 -4.088 -3.180 3.300 1.00 0.00 O ATOM 181 CB SER A 305 -6.272 -0.957 3.722 1.00 0.00 C ATOM 182 OG SER A 305 -6.858 -1.220 2.457 1.00 0.00 O ATOM 0 H SER A 305 -5.188 0.792 2.448 1.00 0.00 H new ATOM 0 HA SER A 305 -4.323 -0.857 4.565 1.00 0.00 H new ATOM 0 HB2 SER A 305 -6.538 -1.741 4.430 1.00 0.00 H new ATOM 0 HB3 SER A 305 -6.654 -0.019 4.126 1.00 0.00 H new ATOM 0 HG SER A 305 -7.832 -1.270 2.552 1.00 0.00 H new ATOM 188 N VAL A 306 -4.010 -1.801 1.492 1.00 0.00 N ATOM 189 CA VAL A 306 -3.566 -2.807 0.548 1.00 0.00 C ATOM 190 C VAL A 306 -2.258 -3.439 1.003 1.00 0.00 C ATOM 191 O VAL A 306 -2.094 -4.650 0.906 1.00 0.00 O ATOM 192 CB VAL A 306 -3.278 -2.124 -0.792 1.00 0.00 C ATOM 193 CG1 VAL A 306 -2.681 -3.130 -1.769 1.00 0.00 C ATOM 194 CG2 VAL A 306 -4.552 -1.512 -1.378 1.00 0.00 C ATOM 0 H VAL A 306 -4.137 -0.876 1.082 1.00 0.00 H new ATOM 0 HA VAL A 306 -4.343 -3.567 0.469 1.00 0.00 H new ATOM 0 HB VAL A 306 -2.562 -1.320 -0.622 1.00 0.00 H new ATOM 0 HG11 VAL A 306 -2.479 -2.637 -2.720 1.00 0.00 H new ATOM 0 HG12 VAL A 306 -1.751 -3.526 -1.361 1.00 0.00 H new ATOM 0 HG13 VAL A 306 -3.386 -3.947 -1.926 1.00 0.00 H new ATOM 0 HG21 VAL A 306 -4.321 -1.033 -2.329 1.00 0.00 H new ATOM 0 HG22 VAL A 306 -5.293 -2.296 -1.537 1.00 0.00 H new ATOM 0 HG23 VAL A 306 -4.951 -0.771 -0.686 1.00 0.00 H new ATOM 204 N GLN A 307 -1.350 -2.592 1.495 1.00 0.00 N ATOM 205 CA GLN A 307 -0.035 -3.023 1.987 1.00 0.00 C ATOM 206 C GLN A 307 1.023 -2.670 0.950 1.00 0.00 C ATOM 207 O GLN A 307 0.702 -2.475 -0.222 1.00 0.00 O ATOM 208 CB GLN A 307 0.006 -4.532 2.250 1.00 0.00 C ATOM 209 CG GLN A 307 1.277 -4.878 3.032 1.00 0.00 C ATOM 210 CD GLN A 307 1.316 -6.370 3.340 1.00 0.00 C ATOM 211 OE1 GLN A 307 0.347 -7.083 3.083 1.00 0.00 O ATOM 212 NE2 GLN A 307 2.382 -6.886 3.890 1.00 0.00 N ATOM 0 H GLN A 307 -1.504 -1.586 1.564 1.00 0.00 H new ATOM 0 HA GLN A 307 0.159 -2.510 2.929 1.00 0.00 H new ATOM 0 HB2 GLN A 307 -0.875 -4.838 2.813 1.00 0.00 H new ATOM 0 HB3 GLN A 307 -0.013 -5.077 1.306 1.00 0.00 H new ATOM 0 HG2 GLN A 307 2.157 -4.596 2.454 1.00 0.00 H new ATOM 0 HG3 GLN A 307 1.309 -4.307 3.960 1.00 0.00 H new ATOM 0 HE21 GLN A 307 3.184 -6.293 4.102 1.00 0.00 H new ATOM 0 HE22 GLN A 307 2.412 -7.882 4.107 1.00 0.00 H new ATOM 221 N ILE A 308 2.286 -2.612 1.365 1.00 0.00 N ATOM 222 CA ILE A 308 3.359 -2.311 0.421 1.00 0.00 C ATOM 223 C ILE A 308 4.305 -3.513 0.271 1.00 0.00 C ATOM 224 O ILE A 308 4.804 -4.065 1.254 1.00 0.00 O ATOM 225 CB ILE A 308 4.152 -1.100 0.912 1.00 0.00 C ATOM 226 CG1 ILE A 308 3.221 0.100 1.103 1.00 0.00 C ATOM 227 CG2 ILE A 308 5.217 -0.753 -0.128 1.00 0.00 C ATOM 228 CD1 ILE A 308 4.002 1.261 1.719 1.00 0.00 C ATOM 0 H ILE A 308 2.588 -2.766 2.327 1.00 0.00 H new ATOM 0 HA ILE A 308 2.913 -2.092 -0.549 1.00 0.00 H new ATOM 0 HB ILE A 308 4.621 -1.338 1.867 1.00 0.00 H new ATOM 0 HG12 ILE A 308 2.798 0.401 0.145 1.00 0.00 H new ATOM 0 HG13 ILE A 308 2.386 -0.173 1.749 1.00 0.00 H new ATOM 0 HG21 ILE A 308 5.790 0.110 0.212 1.00 0.00 H new ATOM 0 HG22 ILE A 308 5.886 -1.603 -0.261 1.00 0.00 H new ATOM 0 HG23 ILE A 308 4.736 -0.518 -1.077 1.00 0.00 H new ATOM 0 HD11 ILE A 308 3.338 2.115 1.854 1.00 0.00 H new ATOM 0 HD12 ILE A 308 4.404 0.957 2.685 1.00 0.00 H new ATOM 0 HD13 ILE A 308 4.822 1.540 1.057 1.00 0.00 H new ATOM 240 N VAL A 309 4.539 -3.882 -0.987 1.00 0.00 N ATOM 241 CA VAL A 309 5.422 -4.994 -1.368 1.00 0.00 C ATOM 242 C VAL A 309 6.879 -4.545 -1.490 1.00 0.00 C ATOM 243 O VAL A 309 7.711 -5.269 -2.031 1.00 0.00 O ATOM 244 CB VAL A 309 4.956 -5.632 -2.680 1.00 0.00 C ATOM 245 CG1 VAL A 309 5.388 -7.106 -2.708 1.00 0.00 C ATOM 246 CG2 VAL A 309 3.429 -5.555 -2.760 1.00 0.00 C ATOM 0 H VAL A 309 4.116 -3.412 -1.787 1.00 0.00 H new ATOM 0 HA VAL A 309 5.366 -5.738 -0.573 1.00 0.00 H new ATOM 0 HB VAL A 309 5.398 -5.103 -3.524 1.00 0.00 H new ATOM 0 HG11 VAL A 309 5.058 -7.564 -3.640 1.00 0.00 H new ATOM 0 HG12 VAL A 309 6.474 -7.168 -2.637 1.00 0.00 H new ATOM 0 HG13 VAL A 309 4.939 -7.633 -1.866 1.00 0.00 H new ATOM 0 HG21 VAL A 309 3.090 -6.008 -3.692 1.00 0.00 H new ATOM 0 HG22 VAL A 309 2.993 -6.091 -1.917 1.00 0.00 H new ATOM 0 HG23 VAL A 309 3.115 -4.512 -2.728 1.00 0.00 H new ATOM 256 N TYR A 310 7.160 -3.319 -1.077 1.00 0.00 N ATOM 257 CA TYR A 310 8.497 -2.746 -1.247 1.00 0.00 C ATOM 258 C TYR A 310 9.629 -3.614 -0.656 1.00 0.00 C ATOM 259 O TYR A 310 10.716 -3.641 -1.230 1.00 0.00 O ATOM 260 CB TYR A 310 8.544 -1.275 -0.762 1.00 0.00 C ATOM 261 CG TYR A 310 8.315 -1.080 0.733 1.00 0.00 C ATOM 262 CD1 TYR A 310 7.815 -2.096 1.560 1.00 0.00 C ATOM 263 CD2 TYR A 310 8.578 0.183 1.281 1.00 0.00 C ATOM 264 CE1 TYR A 310 7.587 -1.849 2.918 1.00 0.00 C ATOM 265 CE2 TYR A 310 8.353 0.427 2.637 1.00 0.00 C ATOM 266 CZ TYR A 310 7.857 -0.589 3.457 1.00 0.00 C ATOM 267 OH TYR A 310 7.631 -0.344 4.795 1.00 0.00 O ATOM 0 H TYR A 310 6.488 -2.700 -0.623 1.00 0.00 H new ATOM 0 HA TYR A 310 8.694 -2.741 -2.319 1.00 0.00 H new ATOM 0 HB2 TYR A 310 9.515 -0.853 -1.023 1.00 0.00 H new ATOM 0 HB3 TYR A 310 7.792 -0.705 -1.307 1.00 0.00 H new ATOM 0 HD1 TYR A 310 7.605 -3.072 1.147 1.00 0.00 H new ATOM 0 HD2 TYR A 310 8.957 0.973 0.650 1.00 0.00 H new ATOM 0 HE1 TYR A 310 7.201 -2.634 3.551 1.00 0.00 H new ATOM 0 HE2 TYR A 310 8.563 1.402 3.052 1.00 0.00 H new ATOM 0 HH TYR A 310 7.873 0.582 5.003 1.00 0.00 H new ATOM 277 N LYS A 311 9.398 -4.352 0.430 1.00 0.00 N ATOM 278 CA LYS A 311 10.453 -5.230 0.970 1.00 0.00 C ATOM 279 C LYS A 311 11.729 -4.452 1.312 1.00 0.00 C ATOM 280 O LYS A 311 12.758 -4.607 0.659 1.00 0.00 O ATOM 281 CB LYS A 311 10.786 -6.322 -0.054 1.00 0.00 C ATOM 282 CG LYS A 311 9.608 -7.299 -0.187 1.00 0.00 C ATOM 283 CD LYS A 311 9.835 -8.515 0.717 1.00 0.00 C ATOM 284 CE LYS A 311 10.690 -9.549 -0.021 1.00 0.00 C ATOM 285 NZ LYS A 311 11.177 -10.580 0.939 1.00 0.00 N ATOM 0 H LYS A 311 8.518 -4.366 0.946 1.00 0.00 H new ATOM 0 HA LYS A 311 10.074 -5.674 1.891 1.00 0.00 H new ATOM 0 HB2 LYS A 311 11.004 -5.870 -1.021 1.00 0.00 H new ATOM 0 HB3 LYS A 311 11.682 -6.860 0.255 1.00 0.00 H new ATOM 0 HG2 LYS A 311 8.678 -6.800 0.086 1.00 0.00 H new ATOM 0 HG3 LYS A 311 9.505 -7.620 -1.224 1.00 0.00 H new ATOM 0 HD2 LYS A 311 10.331 -8.209 1.638 1.00 0.00 H new ATOM 0 HD3 LYS A 311 8.878 -8.954 1.000 1.00 0.00 H new ATOM 0 HE2 LYS A 311 10.105 -10.021 -0.810 1.00 0.00 H new ATOM 0 HE3 LYS A 311 11.536 -9.058 -0.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 311 11.133 -11.518 0.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 311 12.160 -10.369 1.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 311 10.578 -10.573 1.789 1.00 0.00 H new ATOM 299 N PRO A 312 11.654 -3.619 2.312 1.00 0.00 N ATOM 300 CA PRO A 312 12.762 -2.763 2.787 1.00 0.00 C ATOM 301 C PRO A 312 14.056 -3.518 3.134 1.00 0.00 C ATOM 302 O PRO A 312 14.034 -4.670 3.564 1.00 0.00 O ATOM 303 CB PRO A 312 12.127 -2.104 4.014 1.00 0.00 C ATOM 304 CG PRO A 312 10.650 -2.048 3.725 1.00 0.00 C ATOM 305 CD PRO A 312 10.410 -2.889 2.470 1.00 0.00 C ATOM 0 HA PRO A 312 13.112 -2.070 2.022 1.00 0.00 H new ATOM 0 HB2 PRO A 312 12.328 -2.681 4.917 1.00 0.00 H new ATOM 0 HB3 PRO A 312 12.533 -1.105 4.177 1.00 0.00 H new ATOM 0 HG2 PRO A 312 10.077 -2.438 4.566 1.00 0.00 H new ATOM 0 HG3 PRO A 312 10.326 -1.019 3.568 1.00 0.00 H new ATOM 0 HD2 PRO A 312 9.562 -3.562 2.594 1.00 0.00 H new ATOM 0 HD3 PRO A 312 10.197 -2.265 1.602 1.00 0.00 H new ATOM 313 N VAL A 313 15.176 -2.819 2.919 1.00 0.00 N ATOM 314 CA VAL A 313 16.525 -3.342 3.165 1.00 0.00 C ATOM 315 C VAL A 313 16.678 -4.805 2.776 1.00 0.00 C ATOM 316 O VAL A 313 17.679 -5.435 3.113 1.00 0.00 O ATOM 317 CB VAL A 313 16.912 -3.175 4.637 1.00 0.00 C ATOM 318 CG1 VAL A 313 16.771 -1.704 5.040 1.00 0.00 C ATOM 319 CG2 VAL A 313 16.005 -4.042 5.523 1.00 0.00 C ATOM 0 H VAL A 313 15.171 -1.862 2.565 1.00 0.00 H new ATOM 0 HA VAL A 313 17.192 -2.757 2.531 1.00 0.00 H new ATOM 0 HB VAL A 313 17.946 -3.492 4.771 1.00 0.00 H new ATOM 0 HG11 VAL A 313 17.047 -1.586 6.088 1.00 0.00 H new ATOM 0 HG12 VAL A 313 17.428 -1.093 4.421 1.00 0.00 H new ATOM 0 HG13 VAL A 313 15.738 -1.385 4.898 1.00 0.00 H new ATOM 0 HG21 VAL A 313 16.289 -3.916 6.568 1.00 0.00 H new ATOM 0 HG22 VAL A 313 14.967 -3.737 5.390 1.00 0.00 H new ATOM 0 HG23 VAL A 313 16.115 -5.089 5.241 1.00 0.00 H new ATOM 329 N ASP A 314 15.711 -5.343 2.058 1.00 0.00 N ATOM 330 CA ASP A 314 15.799 -6.728 1.635 1.00 0.00 C ATOM 331 C ASP A 314 17.103 -6.948 0.876 1.00 0.00 C ATOM 332 O ASP A 314 17.732 -7.997 0.995 1.00 0.00 O ATOM 333 CB ASP A 314 14.625 -7.086 0.735 1.00 0.00 C ATOM 334 CG ASP A 314 14.622 -8.588 0.470 1.00 0.00 C ATOM 335 OD1 ASP A 314 15.149 -8.992 -0.555 1.00 0.00 O ATOM 336 OD2 ASP A 314 14.097 -9.311 1.298 1.00 0.00 O ATOM 0 H ASP A 314 14.868 -4.852 1.759 1.00 0.00 H new ATOM 0 HA ASP A 314 15.773 -7.365 2.519 1.00 0.00 H new ATOM 0 HB2 ASP A 314 13.688 -6.788 1.206 1.00 0.00 H new ATOM 0 HB3 ASP A 314 14.696 -6.541 -0.206 1.00 0.00 H new ATOM 341 N LEU A 315 17.509 -5.946 0.099 1.00 0.00 N ATOM 342 CA LEU A 315 18.750 -6.043 -0.663 1.00 0.00 C ATOM 343 C LEU A 315 19.961 -6.222 0.273 1.00 0.00 C ATOM 344 O LEU A 315 20.915 -6.919 -0.063 1.00 0.00 O ATOM 345 CB LEU A 315 18.950 -4.799 -1.554 1.00 0.00 C ATOM 346 CG LEU A 315 17.877 -4.699 -2.666 1.00 0.00 C ATOM 347 CD1 LEU A 315 18.359 -5.452 -3.904 1.00 0.00 C ATOM 348 CD2 LEU A 315 16.525 -5.284 -2.231 1.00 0.00 C ATOM 0 H LEU A 315 17.003 -5.068 -0.018 1.00 0.00 H new ATOM 0 HA LEU A 315 18.674 -6.921 -1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 315 18.915 -3.902 -0.936 1.00 0.00 H new ATOM 0 HB3 LEU A 315 19.940 -4.835 -2.009 1.00 0.00 H new ATOM 0 HG LEU A 315 17.732 -3.640 -2.881 1.00 0.00 H new ATOM 0 HD11 LEU A 315 17.605 -5.383 -4.688 1.00 0.00 H new ATOM 0 HD12 LEU A 315 19.292 -5.012 -4.257 1.00 0.00 H new ATOM 0 HD13 LEU A 315 18.525 -6.499 -3.651 1.00 0.00 H new ATOM 0 HD21 LEU A 315 15.808 -5.189 -3.047 1.00 0.00 H new ATOM 0 HD22 LEU A 315 16.649 -6.337 -1.977 1.00 0.00 H new ATOM 0 HD23 LEU A 315 16.157 -4.742 -1.360 1.00 0.00 H new ATOM 360 N SER A 316 19.913 -5.582 1.444 1.00 0.00 N ATOM 361 CA SER A 316 21.008 -5.677 2.421 1.00 0.00 C ATOM 362 C SER A 316 21.188 -7.123 2.901 1.00 0.00 C ATOM 363 O SER A 316 22.266 -7.528 3.348 1.00 0.00 O ATOM 364 CB SER A 316 20.708 -4.767 3.614 1.00 0.00 C ATOM 365 OG SER A 316 19.626 -5.302 4.365 1.00 0.00 O ATOM 0 H SER A 316 19.133 -4.995 1.740 1.00 0.00 H new ATOM 0 HA SER A 316 21.933 -5.359 1.940 1.00 0.00 H new ATOM 0 HB2 SER A 316 21.592 -4.676 4.246 1.00 0.00 H new ATOM 0 HB3 SER A 316 20.461 -3.764 3.266 1.00 0.00 H new ATOM 0 HG SER A 316 18.783 -5.123 3.898 1.00 0.00 H new ATOM 371 N LYS A 317 20.096 -7.867 2.823 1.00 0.00 N ATOM 372 CA LYS A 317 20.026 -9.265 3.256 1.00 0.00 C ATOM 373 C LYS A 317 21.030 -10.177 2.547 1.00 0.00 C ATOM 374 O LYS A 317 21.372 -11.231 3.082 1.00 0.00 O ATOM 375 CB LYS A 317 18.613 -9.828 3.103 1.00 0.00 C ATOM 376 CG LYS A 317 17.606 -8.959 3.882 1.00 0.00 C ATOM 377 CD LYS A 317 17.922 -8.967 5.386 1.00 0.00 C ATOM 378 CE LYS A 317 16.784 -8.305 6.163 1.00 0.00 C ATOM 379 NZ LYS A 317 16.866 -8.712 7.597 1.00 0.00 N ATOM 0 H LYS A 317 19.214 -7.515 2.451 1.00 0.00 H new ATOM 0 HA LYS A 317 20.297 -9.253 4.312 1.00 0.00 H new ATOM 0 HB2 LYS A 317 18.338 -9.859 2.049 1.00 0.00 H new ATOM 0 HB3 LYS A 317 18.581 -10.853 3.471 1.00 0.00 H new ATOM 0 HG2 LYS A 317 17.635 -7.936 3.506 1.00 0.00 H new ATOM 0 HG3 LYS A 317 16.595 -9.331 3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 317 18.061 -9.991 5.731 1.00 0.00 H new ATOM 0 HD3 LYS A 317 18.857 -8.438 5.572 1.00 0.00 H new ATOM 0 HE2 LYS A 317 16.851 -7.221 6.076 1.00 0.00 H new ATOM 0 HE3 LYS A 317 15.822 -8.599 5.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 317 16.093 -8.264 8.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 317 16.782 -9.746 7.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 317 17.779 -8.410 7.992 1.00 0.00 H new ATOM 393 N VAL A 318 21.459 -9.839 1.327 1.00 0.00 N ATOM 394 CA VAL A 318 22.362 -10.747 0.603 1.00 0.00 C ATOM 395 C VAL A 318 23.760 -10.157 0.496 1.00 0.00 C ATOM 396 O VAL A 318 23.951 -8.960 0.282 1.00 0.00 O ATOM 397 CB VAL A 318 21.826 -10.970 -0.825 1.00 0.00 C ATOM 398 CG1 VAL A 318 21.908 -9.651 -1.606 1.00 0.00 C ATOM 399 CG2 VAL A 318 22.654 -12.050 -1.549 1.00 0.00 C ATOM 0 H VAL A 318 21.211 -8.981 0.834 1.00 0.00 H new ATOM 0 HA VAL A 318 22.408 -11.686 1.154 1.00 0.00 H new ATOM 0 HB VAL A 318 20.790 -11.305 -0.768 1.00 0.00 H new ATOM 0 HG11 VAL A 318 21.530 -9.803 -2.617 1.00 0.00 H new ATOM 0 HG12 VAL A 318 21.307 -8.893 -1.104 1.00 0.00 H new ATOM 0 HG13 VAL A 318 22.945 -9.319 -1.652 1.00 0.00 H new ATOM 0 HG21 VAL A 318 22.262 -12.195 -2.556 1.00 0.00 H new ATOM 0 HG22 VAL A 318 23.695 -11.732 -1.607 1.00 0.00 H new ATOM 0 HG23 VAL A 318 22.591 -12.988 -0.997 1.00 0.00 H new ATOM 409 N THR A 319 24.727 -11.051 0.698 1.00 0.00 N ATOM 410 CA THR A 319 26.142 -10.713 0.685 1.00 0.00 C ATOM 411 C THR A 319 26.822 -11.340 -0.527 1.00 0.00 C ATOM 412 O THR A 319 27.617 -10.663 -1.156 1.00 0.00 O ATOM 413 CB THR A 319 26.775 -11.251 1.982 1.00 0.00 C ATOM 414 OG1 THR A 319 25.890 -11.011 3.068 1.00 0.00 O ATOM 415 CG2 THR A 319 28.110 -10.558 2.263 1.00 0.00 C ATOM 416 OXT THR A 319 26.530 -12.491 -0.814 1.00 0.00 O ATOM 0 H THR A 319 24.544 -12.038 0.877 1.00 0.00 H new ATOM 0 HA THR A 319 26.268 -9.632 0.624 1.00 0.00 H new ATOM 0 HB THR A 319 26.952 -12.320 1.866 1.00 0.00 H new ATOM 0 HG1 THR A 319 26.288 -11.353 3.896 1.00 0.00 H new ATOM 0 HG21 THR A 319 28.539 -10.954 3.184 1.00 0.00 H new ATOM 0 HG22 THR A 319 28.796 -10.740 1.436 1.00 0.00 H new ATOM 0 HG23 THR A 319 27.948 -9.485 2.370 1.00 0.00 H new TER 424 THR A 319