USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 214 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 33:sc= 0.0417 USER MOD Single : A 294 LYS NZ :NH3+ -162:sc= -0.0556 (180deg=-0.549) USER MOD Single : A 296 ASN :FLIP amide:sc= -0.012 F(o=-0.55,f=-0.012) USER MOD Single : A 298 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 299 HIS : no HD1:sc= -4.02! C(o=-4!,f=-5.3!) USER MOD Single : A 305 SER OG : rot 180:sc= 0 USER MOD Single : A 307 GLN : amide:sc= -0.803 X(o=-0.8,f=-0.82) USER MOD Single : A 310 TYR OH : rot 180:sc= 0 USER MOD Single : A 311 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 316 SER OG : rot 180:sc= 0 USER MOD Single : A 317 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 319 THR OG1 : rot -35:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 293 -29.299 8.316 -6.788 1.00 0.00 N ATOM 9 CA SER A 293 -29.206 9.035 -5.524 1.00 0.00 C ATOM 10 C SER A 293 -28.558 8.165 -4.450 1.00 0.00 C ATOM 11 O SER A 293 -28.464 8.566 -3.290 1.00 0.00 O ATOM 12 CB SER A 293 -30.603 9.448 -5.059 1.00 0.00 C ATOM 13 OG SER A 293 -31.151 10.383 -5.979 1.00 0.00 O ATOM 0 HA SER A 293 -28.589 9.920 -5.680 1.00 0.00 H new ATOM 0 HB2 SER A 293 -31.248 8.572 -4.987 1.00 0.00 H new ATOM 0 HB3 SER A 293 -30.551 9.889 -4.063 1.00 0.00 H new ATOM 0 HG SER A 293 -30.826 10.183 -6.882 1.00 0.00 H new ATOM 19 N LYS A 294 -28.125 6.967 -4.835 1.00 0.00 N ATOM 20 CA LYS A 294 -27.506 6.054 -3.892 1.00 0.00 C ATOM 21 C LYS A 294 -25.990 6.196 -3.868 1.00 0.00 C ATOM 22 O LYS A 294 -25.353 6.474 -4.884 1.00 0.00 O ATOM 23 CB LYS A 294 -27.864 4.613 -4.261 1.00 0.00 C ATOM 24 CG LYS A 294 -29.371 4.396 -4.116 1.00 0.00 C ATOM 25 CD LYS A 294 -29.697 2.924 -4.380 1.00 0.00 C ATOM 26 CE LYS A 294 -31.211 2.718 -4.347 1.00 0.00 C ATOM 27 NZ LYS A 294 -31.742 3.161 -3.027 1.00 0.00 N ATOM 0 H LYS A 294 -28.193 6.612 -5.789 1.00 0.00 H new ATOM 0 HA LYS A 294 -27.885 6.303 -2.901 1.00 0.00 H new ATOM 0 HB2 LYS A 294 -27.555 4.403 -5.285 1.00 0.00 H new ATOM 0 HB3 LYS A 294 -27.324 3.919 -3.617 1.00 0.00 H new ATOM 0 HG2 LYS A 294 -29.696 4.679 -3.115 1.00 0.00 H new ATOM 0 HG3 LYS A 294 -29.911 5.032 -4.818 1.00 0.00 H new ATOM 0 HD2 LYS A 294 -29.300 2.622 -5.349 1.00 0.00 H new ATOM 0 HD3 LYS A 294 -29.218 2.295 -3.629 1.00 0.00 H new ATOM 0 HE2 LYS A 294 -31.684 3.284 -5.150 1.00 0.00 H new ATOM 0 HE3 LYS A 294 -31.450 1.668 -4.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 294 -32.687 2.754 -2.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 294 -31.104 2.840 -2.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 294 -31.805 4.199 -3.009 1.00 0.00 H new ATOM 41 N ASP A 295 -25.429 5.943 -2.697 1.00 0.00 N ATOM 42 CA ASP A 295 -23.989 5.970 -2.499 1.00 0.00 C ATOM 43 C ASP A 295 -23.485 4.577 -2.825 1.00 0.00 C ATOM 44 O ASP A 295 -22.357 4.194 -2.515 1.00 0.00 O ATOM 45 CB ASP A 295 -23.642 6.351 -1.054 1.00 0.00 C ATOM 46 CG ASP A 295 -24.115 5.272 -0.081 1.00 0.00 C ATOM 47 OD1 ASP A 295 -24.443 4.188 -0.532 1.00 0.00 O ATOM 48 OD2 ASP A 295 -24.139 5.549 1.107 1.00 0.00 O ATOM 0 H ASP A 295 -25.959 5.713 -1.857 1.00 0.00 H new ATOM 0 HA ASP A 295 -23.520 6.717 -3.140 1.00 0.00 H new ATOM 0 HB2 ASP A 295 -22.565 6.487 -0.958 1.00 0.00 H new ATOM 0 HB3 ASP A 295 -24.108 7.304 -0.802 1.00 0.00 H new ATOM 53 N ASN A 296 -24.403 3.821 -3.416 1.00 0.00 N ATOM 54 CA ASN A 296 -24.185 2.432 -3.777 1.00 0.00 C ATOM 55 C ASN A 296 -23.299 1.736 -2.802 1.00 0.00 C ATOM 56 O ASN A 296 -23.687 1.552 -1.647 1.00 0.00 O ATOM 57 CB ASN A 296 -23.584 2.332 -5.182 1.00 0.00 C ATOM 58 CG ASN A 296 -24.484 3.032 -6.193 1.00 0.00 C ATOM 59 OD1 ASN A 296 -25.772 2.826 -6.158 1.00 0.00 O flip ATOM 60 ND2 ASN A 296 -24.001 3.785 -7.038 1.00 0.00 N flip ATOM 0 H ASN A 296 -25.332 4.164 -3.660 1.00 0.00 H new ATOM 0 HA ASN A 296 -25.157 1.939 -3.760 1.00 0.00 H new ATOM 0 HB2 ASN A 296 -22.592 2.784 -5.194 1.00 0.00 H new ATOM 0 HB3 ASN A 296 -23.461 1.285 -5.458 1.00 0.00 H new ATOM 0 HD21 ASN A 296 -22.994 3.944 -7.063 1.00 0.00 H new ATOM 0 HD22 ASN A 296 -24.608 4.250 -7.713 1.00 0.00 H new ATOM 67 N ILE A 297 -22.133 1.315 -3.235 1.00 0.00 N ATOM 68 CA ILE A 297 -21.275 0.611 -2.320 1.00 0.00 C ATOM 69 C ILE A 297 -19.979 1.330 -2.169 1.00 0.00 C ATOM 70 O ILE A 297 -19.323 1.699 -3.142 1.00 0.00 O ATOM 71 CB ILE A 297 -20.962 -0.784 -2.850 1.00 0.00 C ATOM 72 CG1 ILE A 297 -20.087 -1.508 -1.832 1.00 0.00 C ATOM 73 CG2 ILE A 297 -20.169 -0.656 -4.151 1.00 0.00 C ATOM 74 CD1 ILE A 297 -20.062 -3.008 -2.142 1.00 0.00 C ATOM 0 H ILE A 297 -21.769 1.442 -4.179 1.00 0.00 H new ATOM 0 HA ILE A 297 -21.794 0.549 -1.363 1.00 0.00 H new ATOM 0 HB ILE A 297 -21.889 -1.331 -3.022 1.00 0.00 H new ATOM 0 HG12 ILE A 297 -19.074 -1.105 -1.858 1.00 0.00 H new ATOM 0 HG13 ILE A 297 -20.471 -1.342 -0.825 1.00 0.00 H new ATOM 0 HG21 ILE A 297 -19.941 -1.649 -4.537 1.00 0.00 H new ATOM 0 HG22 ILE A 297 -20.760 -0.108 -4.885 1.00 0.00 H new ATOM 0 HG23 ILE A 297 -19.240 -0.119 -3.960 1.00 0.00 H new ATOM 0 HD11 ILE A 297 -19.435 -3.520 -1.412 1.00 0.00 H new ATOM 0 HD12 ILE A 297 -21.075 -3.406 -2.094 1.00 0.00 H new ATOM 0 HD13 ILE A 297 -19.657 -3.166 -3.142 1.00 0.00 H new ATOM 86 N LYS A 298 -19.594 1.474 -0.933 1.00 0.00 N ATOM 87 CA LYS A 298 -18.313 2.107 -0.637 1.00 0.00 C ATOM 88 C LYS A 298 -17.429 1.208 0.205 1.00 0.00 C ATOM 89 O LYS A 298 -17.729 0.911 1.361 1.00 0.00 O ATOM 90 CB LYS A 298 -18.516 3.379 0.185 1.00 0.00 C ATOM 91 CG LYS A 298 -17.165 4.092 0.365 1.00 0.00 C ATOM 92 CD LYS A 298 -17.347 5.310 1.268 1.00 0.00 C ATOM 93 CE LYS A 298 -16.050 6.119 1.325 1.00 0.00 C ATOM 94 NZ LYS A 298 -15.185 5.592 2.419 1.00 0.00 N ATOM 0 H LYS A 298 -20.128 1.172 -0.118 1.00 0.00 H new ATOM 0 HA LYS A 298 -17.850 2.317 -1.601 1.00 0.00 H new ATOM 0 HB2 LYS A 298 -19.224 4.039 -0.315 1.00 0.00 H new ATOM 0 HB3 LYS A 298 -18.942 3.133 1.158 1.00 0.00 H new ATOM 0 HG2 LYS A 298 -16.437 3.409 0.801 1.00 0.00 H new ATOM 0 HG3 LYS A 298 -16.773 4.400 -0.604 1.00 0.00 H new ATOM 0 HD2 LYS A 298 -18.158 5.934 0.892 1.00 0.00 H new ATOM 0 HD3 LYS A 298 -17.630 4.990 2.271 1.00 0.00 H new ATOM 0 HE2 LYS A 298 -15.527 6.056 0.371 1.00 0.00 H new ATOM 0 HE3 LYS A 298 -16.273 7.172 1.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 298 -14.303 6.141 2.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 298 -15.685 5.674 3.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 298 -14.963 4.593 2.235 1.00 0.00 H new ATOM 108 N HIS A 299 -16.281 0.889 -0.357 1.00 0.00 N ATOM 109 CA HIS A 299 -15.254 0.149 0.343 1.00 0.00 C ATOM 110 C HIS A 299 -13.909 0.772 0.021 1.00 0.00 C ATOM 111 O HIS A 299 -13.707 1.233 -1.103 1.00 0.00 O ATOM 112 CB HIS A 299 -15.277 -1.347 0.017 1.00 0.00 C ATOM 113 CG HIS A 299 -16.526 -1.959 0.598 1.00 0.00 C ATOM 114 ND1 HIS A 299 -17.683 -2.156 -0.138 1.00 0.00 N ATOM 115 CD2 HIS A 299 -16.807 -2.410 1.865 1.00 0.00 C ATOM 116 CE1 HIS A 299 -18.599 -2.704 0.689 1.00 0.00 C ATOM 117 NE2 HIS A 299 -18.114 -2.877 1.920 1.00 0.00 N ATOM 0 H HIS A 299 -16.034 1.137 -1.315 1.00 0.00 H new ATOM 0 HA HIS A 299 -15.445 0.213 1.414 1.00 0.00 H new ATOM 0 HB2 HIS A 299 -15.252 -1.497 -1.062 1.00 0.00 H new ATOM 0 HB3 HIS A 299 -14.393 -1.835 0.428 1.00 0.00 H new ATOM 0 HD2 HIS A 299 -16.115 -2.403 2.694 1.00 0.00 H new ATOM 0 HE1 HIS A 299 -19.602 -2.970 0.390 1.00 0.00 H new ATOM 0 HE2 HIS A 299 -18.599 -3.268 2.728 1.00 0.00 H new ATOM 126 N VAL A 300 -12.980 0.786 0.967 1.00 0.00 N ATOM 127 CA VAL A 300 -11.664 1.368 0.675 1.00 0.00 C ATOM 128 C VAL A 300 -10.530 0.372 0.934 1.00 0.00 C ATOM 129 O VAL A 300 -9.701 0.580 1.820 1.00 0.00 O ATOM 130 CB VAL A 300 -11.455 2.605 1.554 1.00 0.00 C ATOM 131 CG1 VAL A 300 -12.069 3.830 0.872 1.00 0.00 C ATOM 132 CG2 VAL A 300 -12.138 2.388 2.906 1.00 0.00 C ATOM 0 H VAL A 300 -13.098 0.418 1.911 1.00 0.00 H new ATOM 0 HA VAL A 300 -11.642 1.636 -0.381 1.00 0.00 H new ATOM 0 HB VAL A 300 -10.387 2.767 1.701 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -11.919 4.709 1.499 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -11.589 3.987 -0.094 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -13.137 3.667 0.724 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -11.991 3.267 3.533 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -13.205 2.226 2.753 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -11.706 1.516 3.396 1.00 0.00 H new ATOM 142 N PRO A 301 -10.445 -0.664 0.133 1.00 0.00 N ATOM 143 CA PRO A 301 -9.341 -1.660 0.236 1.00 0.00 C ATOM 144 C PRO A 301 -7.985 -1.014 -0.078 1.00 0.00 C ATOM 145 O PRO A 301 -6.930 -1.508 0.321 1.00 0.00 O ATOM 146 CB PRO A 301 -9.706 -2.743 -0.780 1.00 0.00 C ATOM 147 CG PRO A 301 -10.613 -2.088 -1.774 1.00 0.00 C ATOM 148 CD PRO A 301 -11.234 -0.860 -1.098 1.00 0.00 C ATOM 0 HA PRO A 301 -9.238 -2.068 1.241 1.00 0.00 H new ATOM 0 HB2 PRO A 301 -8.814 -3.138 -1.267 1.00 0.00 H new ATOM 0 HB3 PRO A 301 -10.202 -3.583 -0.294 1.00 0.00 H new ATOM 0 HG2 PRO A 301 -10.057 -1.794 -2.664 1.00 0.00 H new ATOM 0 HG3 PRO A 301 -11.390 -2.781 -2.098 1.00 0.00 H new ATOM 0 HD2 PRO A 301 -11.181 0.016 -1.745 1.00 0.00 H new ATOM 0 HD3 PRO A 301 -12.287 -1.025 -0.870 1.00 0.00 H new ATOM 156 N GLY A 302 -8.051 0.095 -0.825 1.00 0.00 N ATOM 157 CA GLY A 302 -6.867 0.853 -1.257 1.00 0.00 C ATOM 158 C GLY A 302 -6.362 1.766 -0.151 1.00 0.00 C ATOM 159 O GLY A 302 -5.730 2.791 -0.407 1.00 0.00 O ATOM 0 H GLY A 302 -8.931 0.495 -1.149 1.00 0.00 H new ATOM 0 HA2 GLY A 302 -6.077 0.162 -1.550 1.00 0.00 H new ATOM 0 HA3 GLY A 302 -7.114 1.447 -2.137 1.00 0.00 H new ATOM 163 N GLY A 303 -6.657 1.381 1.073 1.00 0.00 N ATOM 164 CA GLY A 303 -6.253 2.140 2.252 1.00 0.00 C ATOM 165 C GLY A 303 -4.750 2.342 2.267 1.00 0.00 C ATOM 166 O GLY A 303 -4.222 3.230 2.937 1.00 0.00 O ATOM 0 H GLY A 303 -7.184 0.534 1.285 1.00 0.00 H new ATOM 0 HA2 GLY A 303 -6.756 3.107 2.258 1.00 0.00 H new ATOM 0 HA3 GLY A 303 -6.564 1.613 3.154 1.00 0.00 H new ATOM 170 N GLY A 304 -4.080 1.424 1.598 1.00 0.00 N ATOM 171 CA GLY A 304 -2.630 1.360 1.584 1.00 0.00 C ATOM 172 C GLY A 304 -2.286 0.271 2.573 1.00 0.00 C ATOM 173 O GLY A 304 -1.140 -0.156 2.725 1.00 0.00 O ATOM 0 H GLY A 304 -4.530 0.695 1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 304 -2.253 1.125 0.589 1.00 0.00 H new ATOM 0 HA3 GLY A 304 -2.188 2.313 1.875 1.00 0.00 H new ATOM 177 N SER A 305 -3.374 -0.221 3.164 1.00 0.00 N ATOM 178 CA SER A 305 -3.370 -1.335 4.082 1.00 0.00 C ATOM 179 C SER A 305 -2.947 -2.560 3.307 1.00 0.00 C ATOM 180 O SER A 305 -2.612 -3.605 3.866 1.00 0.00 O ATOM 181 CB SER A 305 -4.768 -1.552 4.664 1.00 0.00 C ATOM 182 OG SER A 305 -5.642 -1.998 3.632 1.00 0.00 O ATOM 0 H SER A 305 -4.305 0.163 3.006 1.00 0.00 H new ATOM 0 HA SER A 305 -2.686 -1.140 4.908 1.00 0.00 H new ATOM 0 HB2 SER A 305 -4.730 -2.287 5.468 1.00 0.00 H new ATOM 0 HB3 SER A 305 -5.142 -0.625 5.098 1.00 0.00 H new ATOM 0 HG SER A 305 -6.539 -2.140 4.001 1.00 0.00 H new ATOM 188 N VAL A 306 -3.050 -2.409 1.991 1.00 0.00 N ATOM 189 CA VAL A 306 -2.770 -3.480 1.060 1.00 0.00 C ATOM 190 C VAL A 306 -1.367 -4.021 1.313 1.00 0.00 C ATOM 191 O VAL A 306 -1.172 -5.230 1.328 1.00 0.00 O ATOM 192 CB VAL A 306 -2.826 -2.878 -0.349 1.00 0.00 C ATOM 193 CG1 VAL A 306 -2.468 -3.912 -1.405 1.00 0.00 C ATOM 194 CG2 VAL A 306 -4.229 -2.337 -0.632 1.00 0.00 C ATOM 0 H VAL A 306 -3.331 -1.536 1.545 1.00 0.00 H new ATOM 0 HA VAL A 306 -3.489 -4.291 1.174 1.00 0.00 H new ATOM 0 HB VAL A 306 -2.099 -2.067 -0.394 1.00 0.00 H new ATOM 0 HG11 VAL A 306 -2.517 -3.455 -2.393 1.00 0.00 H new ATOM 0 HG12 VAL A 306 -1.458 -4.281 -1.225 1.00 0.00 H new ATOM 0 HG13 VAL A 306 -3.172 -4.743 -1.354 1.00 0.00 H new ATOM 0 HG21 VAL A 306 -4.259 -1.911 -1.635 1.00 0.00 H new ATOM 0 HG22 VAL A 306 -4.953 -3.148 -0.560 1.00 0.00 H new ATOM 0 HG23 VAL A 306 -4.475 -1.565 0.097 1.00 0.00 H new ATOM 204 N GLN A 307 -0.436 -3.092 1.558 1.00 0.00 N ATOM 205 CA GLN A 307 0.975 -3.385 1.878 1.00 0.00 C ATOM 206 C GLN A 307 1.912 -2.666 0.905 1.00 0.00 C ATOM 207 O GLN A 307 1.584 -2.440 -0.260 1.00 0.00 O ATOM 208 CB GLN A 307 1.308 -4.885 1.876 1.00 0.00 C ATOM 209 CG GLN A 307 1.323 -5.429 0.446 1.00 0.00 C ATOM 210 CD GLN A 307 1.381 -6.951 0.471 1.00 0.00 C ATOM 211 OE1 GLN A 307 0.712 -7.589 1.285 1.00 0.00 O ATOM 212 NE2 GLN A 307 2.154 -7.572 -0.373 1.00 0.00 N ATOM 0 H GLN A 307 -0.642 -2.093 1.540 1.00 0.00 H new ATOM 0 HA GLN A 307 1.126 -3.019 2.894 1.00 0.00 H new ATOM 0 HB2 GLN A 307 2.279 -5.049 2.344 1.00 0.00 H new ATOM 0 HB3 GLN A 307 0.573 -5.428 2.470 1.00 0.00 H new ATOM 0 HG2 GLN A 307 0.431 -5.099 -0.087 1.00 0.00 H new ATOM 0 HG3 GLN A 307 2.183 -5.032 -0.094 1.00 0.00 H new ATOM 0 HE21 GLN A 307 2.706 -7.040 -1.045 1.00 0.00 H new ATOM 0 HE22 GLN A 307 2.207 -8.591 -0.362 1.00 0.00 H new ATOM 221 N ILE A 308 3.068 -2.291 1.434 1.00 0.00 N ATOM 222 CA ILE A 308 4.092 -1.562 0.687 1.00 0.00 C ATOM 223 C ILE A 308 4.650 -2.338 -0.536 1.00 0.00 C ATOM 224 O ILE A 308 5.092 -1.725 -1.504 1.00 0.00 O ATOM 225 CB ILE A 308 5.213 -1.184 1.651 1.00 0.00 C ATOM 226 CG1 ILE A 308 6.074 -0.092 1.021 1.00 0.00 C ATOM 227 CG2 ILE A 308 6.077 -2.411 1.964 1.00 0.00 C ATOM 228 CD1 ILE A 308 6.947 0.545 2.103 1.00 0.00 C ATOM 0 H ILE A 308 3.327 -2.484 2.401 1.00 0.00 H new ATOM 0 HA ILE A 308 3.625 -0.671 0.266 1.00 0.00 H new ATOM 0 HB ILE A 308 4.778 -0.816 2.580 1.00 0.00 H new ATOM 0 HG12 ILE A 308 6.699 -0.514 0.234 1.00 0.00 H new ATOM 0 HG13 ILE A 308 5.441 0.664 0.555 1.00 0.00 H new ATOM 0 HG21 ILE A 308 6.873 -2.129 2.653 1.00 0.00 H new ATOM 0 HG22 ILE A 308 5.459 -3.184 2.421 1.00 0.00 H new ATOM 0 HG23 ILE A 308 6.514 -2.793 1.041 1.00 0.00 H new ATOM 0 HD11 ILE A 308 7.565 1.326 1.659 1.00 0.00 H new ATOM 0 HD12 ILE A 308 6.311 0.980 2.874 1.00 0.00 H new ATOM 0 HD13 ILE A 308 7.588 -0.216 2.548 1.00 0.00 H new ATOM 240 N VAL A 309 4.607 -3.672 -0.495 1.00 0.00 N ATOM 241 CA VAL A 309 5.089 -4.523 -1.615 1.00 0.00 C ATOM 242 C VAL A 309 6.570 -4.321 -2.048 1.00 0.00 C ATOM 243 O VAL A 309 7.165 -5.253 -2.590 1.00 0.00 O ATOM 244 CB VAL A 309 4.224 -4.262 -2.861 1.00 0.00 C ATOM 245 CG1 VAL A 309 4.824 -4.981 -4.075 1.00 0.00 C ATOM 246 CG2 VAL A 309 2.803 -4.773 -2.646 1.00 0.00 C ATOM 0 H VAL A 309 4.244 -4.199 0.299 1.00 0.00 H new ATOM 0 HA VAL A 309 5.013 -5.538 -1.225 1.00 0.00 H new ATOM 0 HB VAL A 309 4.200 -3.186 -3.036 1.00 0.00 H new ATOM 0 HG11 VAL A 309 4.206 -4.791 -4.952 1.00 0.00 H new ATOM 0 HG12 VAL A 309 5.833 -4.611 -4.255 1.00 0.00 H new ATOM 0 HG13 VAL A 309 4.860 -6.053 -3.882 1.00 0.00 H new ATOM 0 HG21 VAL A 309 2.208 -4.579 -3.538 1.00 0.00 H new ATOM 0 HG22 VAL A 309 2.827 -5.845 -2.452 1.00 0.00 H new ATOM 0 HG23 VAL A 309 2.357 -4.260 -1.794 1.00 0.00 H new ATOM 256 N TYR A 310 7.140 -3.127 -1.911 1.00 0.00 N ATOM 257 CA TYR A 310 8.512 -2.901 -2.415 1.00 0.00 C ATOM 258 C TYR A 310 9.626 -3.690 -1.703 1.00 0.00 C ATOM 259 O TYR A 310 10.742 -3.764 -2.217 1.00 0.00 O ATOM 260 CB TYR A 310 8.828 -1.398 -2.579 1.00 0.00 C ATOM 261 CG TYR A 310 9.505 -0.773 -1.382 1.00 0.00 C ATOM 262 CD1 TYR A 310 9.108 -1.077 -0.083 1.00 0.00 C ATOM 263 CD2 TYR A 310 10.501 0.189 -1.601 1.00 0.00 C ATOM 264 CE1 TYR A 310 9.712 -0.420 1.003 1.00 0.00 C ATOM 265 CE2 TYR A 310 11.112 0.832 -0.521 1.00 0.00 C ATOM 266 CZ TYR A 310 10.716 0.531 0.783 1.00 0.00 C ATOM 267 OH TYR A 310 11.310 1.175 1.851 1.00 0.00 O ATOM 0 H TYR A 310 6.700 -2.318 -1.472 1.00 0.00 H new ATOM 0 HA TYR A 310 8.511 -3.341 -3.412 1.00 0.00 H new ATOM 0 HB2 TYR A 310 9.466 -1.266 -3.453 1.00 0.00 H new ATOM 0 HB3 TYR A 310 7.900 -0.863 -2.778 1.00 0.00 H new ATOM 0 HD1 TYR A 310 8.339 -1.815 0.090 1.00 0.00 H new ATOM 0 HD2 TYR A 310 10.798 0.435 -2.610 1.00 0.00 H new ATOM 0 HE1 TYR A 310 9.400 -0.650 2.011 1.00 0.00 H new ATOM 0 HE2 TYR A 310 11.890 1.561 -0.695 1.00 0.00 H new ATOM 0 HH TYR A 310 11.987 1.802 1.520 1.00 0.00 H new ATOM 277 N LYS A 311 9.354 -4.275 -0.540 1.00 0.00 N ATOM 278 CA LYS A 311 10.391 -5.038 0.176 1.00 0.00 C ATOM 279 C LYS A 311 11.407 -4.089 0.826 1.00 0.00 C ATOM 280 O LYS A 311 12.582 -4.063 0.458 1.00 0.00 O ATOM 281 CB LYS A 311 11.128 -5.987 -0.807 1.00 0.00 C ATOM 282 CG LYS A 311 11.276 -7.393 -0.202 1.00 0.00 C ATOM 283 CD LYS A 311 10.043 -8.236 -0.542 1.00 0.00 C ATOM 284 CE LYS A 311 10.152 -9.604 0.138 1.00 0.00 C ATOM 285 NZ LYS A 311 9.537 -9.533 1.495 1.00 0.00 N ATOM 0 H LYS A 311 8.447 -4.242 -0.075 1.00 0.00 H new ATOM 0 HA LYS A 311 9.906 -5.626 0.955 1.00 0.00 H new ATOM 0 HB2 LYS A 311 10.576 -6.046 -1.745 1.00 0.00 H new ATOM 0 HB3 LYS A 311 12.112 -5.582 -1.042 1.00 0.00 H new ATOM 0 HG2 LYS A 311 12.174 -7.873 -0.590 1.00 0.00 H new ATOM 0 HG3 LYS A 311 11.393 -7.323 0.879 1.00 0.00 H new ATOM 0 HD2 LYS A 311 9.139 -7.725 -0.211 1.00 0.00 H new ATOM 0 HD3 LYS A 311 9.962 -8.361 -1.622 1.00 0.00 H new ATOM 0 HE2 LYS A 311 9.649 -10.362 -0.462 1.00 0.00 H new ATOM 0 HE3 LYS A 311 11.198 -9.902 0.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 311 9.610 -10.461 1.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 311 10.036 -8.821 2.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 311 8.535 -9.267 1.409 1.00 0.00 H new ATOM 299 N PRO A 312 10.962 -3.322 1.791 1.00 0.00 N ATOM 300 CA PRO A 312 11.823 -2.358 2.531 1.00 0.00 C ATOM 301 C PRO A 312 13.325 -2.492 2.257 1.00 0.00 C ATOM 302 O PRO A 312 13.793 -2.168 1.167 1.00 0.00 O ATOM 303 CB PRO A 312 11.463 -2.694 3.973 1.00 0.00 C ATOM 304 CG PRO A 312 9.993 -3.005 3.932 1.00 0.00 C ATOM 305 CD PRO A 312 9.667 -3.437 2.490 1.00 0.00 C ATOM 0 HA PRO A 312 11.644 -1.324 2.238 1.00 0.00 H new ATOM 0 HB2 PRO A 312 12.039 -3.545 4.338 1.00 0.00 H new ATOM 0 HB3 PRO A 312 11.673 -1.858 4.640 1.00 0.00 H new ATOM 0 HG2 PRO A 312 9.746 -3.798 4.638 1.00 0.00 H new ATOM 0 HG3 PRO A 312 9.406 -2.132 4.216 1.00 0.00 H new ATOM 0 HD2 PRO A 312 9.281 -4.456 2.454 1.00 0.00 H new ATOM 0 HD3 PRO A 312 8.910 -2.794 2.040 1.00 0.00 H new ATOM 313 N VAL A 313 14.076 -2.936 3.256 1.00 0.00 N ATOM 314 CA VAL A 313 15.527 -3.068 3.121 1.00 0.00 C ATOM 315 C VAL A 313 15.968 -4.527 3.111 1.00 0.00 C ATOM 316 O VAL A 313 17.144 -4.820 3.328 1.00 0.00 O ATOM 317 CB VAL A 313 16.226 -2.345 4.277 1.00 0.00 C ATOM 318 CG1 VAL A 313 15.764 -0.889 4.332 1.00 0.00 C ATOM 319 CG2 VAL A 313 15.871 -3.034 5.596 1.00 0.00 C ATOM 0 H VAL A 313 13.709 -3.211 4.167 1.00 0.00 H new ATOM 0 HA VAL A 313 15.806 -2.620 2.168 1.00 0.00 H new ATOM 0 HB VAL A 313 17.304 -2.378 4.121 1.00 0.00 H new ATOM 0 HG11 VAL A 313 16.264 -0.379 5.156 1.00 0.00 H new ATOM 0 HG12 VAL A 313 16.013 -0.393 3.394 1.00 0.00 H new ATOM 0 HG13 VAL A 313 14.685 -0.855 4.486 1.00 0.00 H new ATOM 0 HG21 VAL A 313 16.367 -2.521 6.420 1.00 0.00 H new ATOM 0 HG22 VAL A 313 14.792 -3.000 5.745 1.00 0.00 H new ATOM 0 HG23 VAL A 313 16.200 -4.073 5.564 1.00 0.00 H new ATOM 329 N ASP A 314 15.038 -5.451 2.900 1.00 0.00 N ATOM 330 CA ASP A 314 15.408 -6.854 2.925 1.00 0.00 C ATOM 331 C ASP A 314 16.539 -7.141 1.943 1.00 0.00 C ATOM 332 O ASP A 314 17.449 -7.908 2.255 1.00 0.00 O ATOM 333 CB ASP A 314 14.195 -7.714 2.562 1.00 0.00 C ATOM 334 CG ASP A 314 13.144 -7.621 3.662 1.00 0.00 C ATOM 335 OD1 ASP A 314 13.469 -7.118 4.724 1.00 0.00 O ATOM 336 OD2 ASP A 314 12.028 -8.050 3.421 1.00 0.00 O ATOM 0 H ASP A 314 14.053 -5.260 2.715 1.00 0.00 H new ATOM 0 HA ASP A 314 15.751 -7.097 3.931 1.00 0.00 H new ATOM 0 HB2 ASP A 314 13.772 -7.380 1.614 1.00 0.00 H new ATOM 0 HB3 ASP A 314 14.501 -8.751 2.427 1.00 0.00 H new ATOM 341 N LEU A 315 16.513 -6.511 0.771 1.00 0.00 N ATOM 342 CA LEU A 315 17.588 -6.723 -0.193 1.00 0.00 C ATOM 343 C LEU A 315 18.933 -6.300 0.410 1.00 0.00 C ATOM 344 O LEU A 315 19.956 -6.954 0.207 1.00 0.00 O ATOM 345 CB LEU A 315 17.304 -5.914 -1.465 1.00 0.00 C ATOM 346 CG LEU A 315 18.370 -6.208 -2.526 1.00 0.00 C ATOM 347 CD1 LEU A 315 18.169 -7.616 -3.096 1.00 0.00 C ATOM 348 CD2 LEU A 315 18.249 -5.182 -3.655 1.00 0.00 C ATOM 0 H LEU A 315 15.781 -5.867 0.472 1.00 0.00 H new ATOM 0 HA LEU A 315 17.638 -7.783 -0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 315 16.316 -6.165 -1.852 1.00 0.00 H new ATOM 0 HB3 LEU A 315 17.295 -4.849 -1.233 1.00 0.00 H new ATOM 0 HG LEU A 315 19.358 -6.146 -2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 315 18.931 -7.816 -3.849 1.00 0.00 H new ATOM 0 HD12 LEU A 315 18.251 -8.349 -2.293 1.00 0.00 H new ATOM 0 HD13 LEU A 315 17.181 -7.686 -3.552 1.00 0.00 H new ATOM 0 HD21 LEU A 315 19.005 -5.385 -4.414 1.00 0.00 H new ATOM 0 HD22 LEU A 315 17.258 -5.249 -4.103 1.00 0.00 H new ATOM 0 HD23 LEU A 315 18.398 -4.180 -3.253 1.00 0.00 H new ATOM 360 N SER A 316 18.903 -5.203 1.168 1.00 0.00 N ATOM 361 CA SER A 316 20.100 -4.678 1.828 1.00 0.00 C ATOM 362 C SER A 316 20.706 -5.698 2.785 1.00 0.00 C ATOM 363 O SER A 316 21.919 -5.737 2.990 1.00 0.00 O ATOM 364 CB SER A 316 19.758 -3.403 2.597 1.00 0.00 C ATOM 365 OG SER A 316 19.142 -2.474 1.715 1.00 0.00 O ATOM 0 H SER A 316 18.058 -4.658 1.341 1.00 0.00 H new ATOM 0 HA SER A 316 20.834 -4.458 1.053 1.00 0.00 H new ATOM 0 HB2 SER A 316 19.089 -3.633 3.426 1.00 0.00 H new ATOM 0 HB3 SER A 316 20.661 -2.970 3.027 1.00 0.00 H new ATOM 0 HG SER A 316 18.920 -1.655 2.206 1.00 0.00 H new ATOM 371 N LYS A 317 19.835 -6.482 3.401 1.00 0.00 N ATOM 372 CA LYS A 317 20.248 -7.469 4.388 1.00 0.00 C ATOM 373 C LYS A 317 21.271 -8.456 3.828 1.00 0.00 C ATOM 374 O LYS A 317 22.185 -8.870 4.541 1.00 0.00 O ATOM 375 CB LYS A 317 19.010 -8.215 4.871 1.00 0.00 C ATOM 376 CG LYS A 317 19.379 -9.161 6.008 1.00 0.00 C ATOM 377 CD LYS A 317 18.129 -9.935 6.431 1.00 0.00 C ATOM 378 CE LYS A 317 18.437 -10.770 7.678 1.00 0.00 C ATOM 379 NZ LYS A 317 18.175 -9.959 8.901 1.00 0.00 N ATOM 0 H LYS A 317 18.829 -6.453 3.233 1.00 0.00 H new ATOM 0 HA LYS A 317 20.733 -6.949 5.215 1.00 0.00 H new ATOM 0 HB2 LYS A 317 18.256 -7.504 5.209 1.00 0.00 H new ATOM 0 HB3 LYS A 317 18.571 -8.778 4.047 1.00 0.00 H new ATOM 0 HG2 LYS A 317 20.159 -9.851 5.687 1.00 0.00 H new ATOM 0 HG3 LYS A 317 19.778 -8.599 6.852 1.00 0.00 H new ATOM 0 HD2 LYS A 317 17.313 -9.242 6.638 1.00 0.00 H new ATOM 0 HD3 LYS A 317 17.799 -10.584 5.619 1.00 0.00 H new ATOM 0 HE2 LYS A 317 17.821 -11.669 7.687 1.00 0.00 H new ATOM 0 HE3 LYS A 317 19.477 -11.096 7.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 317 18.385 -10.528 9.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 317 18.781 -9.114 8.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 317 17.176 -9.669 8.918 1.00 0.00 H new ATOM 393 N VAL A 318 21.134 -8.829 2.563 1.00 0.00 N ATOM 394 CA VAL A 318 22.085 -9.764 1.969 1.00 0.00 C ATOM 395 C VAL A 318 23.502 -9.208 2.086 1.00 0.00 C ATOM 396 O VAL A 318 24.461 -9.960 2.261 1.00 0.00 O ATOM 397 CB VAL A 318 21.750 -10.007 0.495 1.00 0.00 C ATOM 398 CG1 VAL A 318 22.172 -8.789 -0.334 1.00 0.00 C ATOM 399 CG2 VAL A 318 22.502 -11.248 0.002 1.00 0.00 C ATOM 0 H VAL A 318 20.393 -8.509 1.939 1.00 0.00 H new ATOM 0 HA VAL A 318 22.020 -10.711 2.505 1.00 0.00 H new ATOM 0 HB VAL A 318 20.677 -10.164 0.386 1.00 0.00 H new ATOM 0 HG11 VAL A 318 21.933 -8.963 -1.383 1.00 0.00 H new ATOM 0 HG12 VAL A 318 21.638 -7.906 0.018 1.00 0.00 H new ATOM 0 HG13 VAL A 318 23.245 -8.631 -0.228 1.00 0.00 H new ATOM 0 HG21 VAL A 318 22.265 -11.424 -1.047 1.00 0.00 H new ATOM 0 HG22 VAL A 318 23.575 -11.090 0.111 1.00 0.00 H new ATOM 0 HG23 VAL A 318 22.201 -12.114 0.592 1.00 0.00 H new ATOM 409 N THR A 319 23.617 -7.885 1.988 1.00 0.00 N ATOM 410 CA THR A 319 24.914 -7.220 2.083 1.00 0.00 C ATOM 411 C THR A 319 26.021 -8.101 1.511 1.00 0.00 C ATOM 412 O THR A 319 26.594 -8.864 2.269 1.00 0.00 O ATOM 413 CB THR A 319 25.226 -6.888 3.543 1.00 0.00 C ATOM 414 OG1 THR A 319 24.035 -6.467 4.194 1.00 0.00 O ATOM 415 CG2 THR A 319 26.265 -5.767 3.602 1.00 0.00 C ATOM 416 OXT THR A 319 26.278 -7.998 0.322 1.00 0.00 O ATOM 0 H THR A 319 22.829 -7.254 1.843 1.00 0.00 H new ATOM 0 HA THR A 319 24.867 -6.299 1.502 1.00 0.00 H new ATOM 0 HB THR A 319 25.621 -7.773 4.042 1.00 0.00 H new ATOM 0 HG1 THR A 319 23.481 -5.958 3.566 1.00 0.00 H new ATOM 0 HG21 THR A 319 26.487 -5.531 4.643 1.00 0.00 H new ATOM 0 HG22 THR A 319 27.177 -6.090 3.101 1.00 0.00 H new ATOM 0 HG23 THR A 319 25.872 -4.880 3.105 1.00 0.00 H new