USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=6 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+ -168:sc= 0 (180deg=-0.144) USER MOD Single : A 296 ASN : amide:sc= -2.01! C(o=-2!,f=-4.3!) USER MOD Single : A 298 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 299 HIS : no HD1:sc= -1.38 X(o=-1.4,f=-1.1) USER MOD Single : A 305 SER OG : rot 180:sc= 0 USER MOD Single : A 307 GLN : amide:sc= -0.0236 K(o=-0.024,f=-0.79) 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 -35:sc= 0.842 USER MOD Single : A 317 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 319 THR OG1 : rot 180:sc= 0.0106 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 292 -28.077 10.836 -5.388 1.00 0.00 N ATOM 2 CA GLY A 292 -29.511 10.566 -5.361 1.00 0.00 C ATOM 3 C GLY A 292 -30.007 10.413 -3.928 1.00 0.00 C ATOM 4 O GLY A 292 -29.365 10.880 -2.988 1.00 0.00 O ATOM 0 HA2 GLY A 292 -30.048 11.378 -5.851 1.00 0.00 H new ATOM 0 HA3 GLY A 292 -29.725 9.657 -5.923 1.00 0.00 H new ATOM 8 N SER A 293 -31.153 9.755 -3.763 1.00 0.00 N ATOM 9 CA SER A 293 -31.714 9.557 -2.433 1.00 0.00 C ATOM 10 C SER A 293 -30.714 8.819 -1.545 1.00 0.00 C ATOM 11 O SER A 293 -30.616 9.086 -0.347 1.00 0.00 O ATOM 12 CB SER A 293 -33.007 8.745 -2.533 1.00 0.00 C ATOM 13 OG SER A 293 -33.899 9.395 -3.431 1.00 0.00 O ATOM 0 H SER A 293 -31.703 9.356 -4.524 1.00 0.00 H new ATOM 0 HA SER A 293 -31.930 10.531 -1.993 1.00 0.00 H new ATOM 0 HB2 SER A 293 -32.791 7.736 -2.883 1.00 0.00 H new ATOM 0 HB3 SER A 293 -33.467 8.649 -1.550 1.00 0.00 H new ATOM 0 HG SER A 293 -34.728 8.878 -3.500 1.00 0.00 H new ATOM 19 N LYS A 294 -29.968 7.904 -2.151 1.00 0.00 N ATOM 20 CA LYS A 294 -28.963 7.137 -1.423 1.00 0.00 C ATOM 21 C LYS A 294 -27.583 7.767 -1.583 1.00 0.00 C ATOM 22 O LYS A 294 -27.268 8.324 -2.634 1.00 0.00 O ATOM 23 CB LYS A 294 -28.907 5.700 -1.950 1.00 0.00 C ATOM 24 CG LYS A 294 -30.232 4.983 -1.681 1.00 0.00 C ATOM 25 CD LYS A 294 -30.106 3.518 -2.109 1.00 0.00 C ATOM 26 CE LYS A 294 -31.457 2.818 -1.957 1.00 0.00 C ATOM 27 NZ LYS A 294 -31.778 2.672 -0.509 1.00 0.00 N ATOM 0 H LYS A 294 -30.039 7.675 -3.142 1.00 0.00 H new ATOM 0 HA LYS A 294 -29.243 7.136 -0.370 1.00 0.00 H new ATOM 0 HB2 LYS A 294 -28.700 5.706 -3.020 1.00 0.00 H new ATOM 0 HB3 LYS A 294 -28.090 5.161 -1.470 1.00 0.00 H new ATOM 0 HG2 LYS A 294 -30.485 5.045 -0.623 1.00 0.00 H new ATOM 0 HG3 LYS A 294 -31.040 5.467 -2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 294 -29.770 3.459 -3.144 1.00 0.00 H new ATOM 0 HD3 LYS A 294 -29.354 3.015 -1.501 1.00 0.00 H new ATOM 0 HE2 LYS A 294 -32.236 3.394 -2.457 1.00 0.00 H new ATOM 0 HE3 LYS A 294 -31.428 1.839 -2.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 294 -32.584 2.025 -0.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 294 -30.952 2.287 -0.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 294 -32.022 3.602 -0.112 1.00 0.00 H new ATOM 41 N ASP A 295 -26.745 7.637 -0.560 1.00 0.00 N ATOM 42 CA ASP A 295 -25.388 8.162 -0.642 1.00 0.00 C ATOM 43 C ASP A 295 -24.741 7.541 -1.835 1.00 0.00 C ATOM 44 O ASP A 295 -23.956 8.178 -2.534 1.00 0.00 O ATOM 45 CB ASP A 295 -24.593 7.821 0.621 1.00 0.00 C ATOM 46 CG ASP A 295 -25.166 8.567 1.821 1.00 0.00 C ATOM 47 OD1 ASP A 295 -24.796 8.228 2.934 1.00 0.00 O ATOM 48 OD2 ASP A 295 -25.966 9.462 1.611 1.00 0.00 O ATOM 0 H ASP A 295 -26.977 7.180 0.322 1.00 0.00 H new ATOM 0 HA ASP A 295 -25.412 9.248 -0.731 1.00 0.00 H new ATOM 0 HB2 ASP A 295 -24.626 6.747 0.802 1.00 0.00 H new ATOM 0 HB3 ASP A 295 -23.545 8.089 0.483 1.00 0.00 H new ATOM 53 N ASN A 296 -25.098 6.288 -2.030 1.00 0.00 N ATOM 54 CA ASN A 296 -24.610 5.492 -3.123 1.00 0.00 C ATOM 55 C ASN A 296 -23.867 4.333 -2.611 1.00 0.00 C ATOM 56 O ASN A 296 -24.359 3.574 -1.775 1.00 0.00 O ATOM 57 CB ASN A 296 -23.779 6.283 -4.147 1.00 0.00 C ATOM 58 CG ASN A 296 -23.596 5.447 -5.407 1.00 0.00 C ATOM 59 OD1 ASN A 296 -24.284 4.443 -5.591 1.00 0.00 O ATOM 60 ND2 ASN A 296 -22.703 5.800 -6.292 1.00 0.00 N ATOM 0 H ASN A 296 -25.747 5.791 -1.419 1.00 0.00 H new ATOM 0 HA ASN A 296 -25.486 5.146 -3.672 1.00 0.00 H new ATOM 0 HB2 ASN A 296 -24.278 7.221 -4.390 1.00 0.00 H new ATOM 0 HB3 ASN A 296 -22.808 6.539 -3.723 1.00 0.00 H new ATOM 0 HD21 ASN A 296 -22.575 5.244 -7.137 1.00 0.00 H new ATOM 0 HD22 ASN A 296 -22.134 6.632 -6.138 1.00 0.00 H new ATOM 67 N ILE A 297 -22.695 4.182 -3.122 1.00 0.00 N ATOM 68 CA ILE A 297 -21.887 3.068 -2.717 1.00 0.00 C ATOM 69 C ILE A 297 -20.588 3.540 -2.164 1.00 0.00 C ATOM 70 O ILE A 297 -19.869 4.326 -2.782 1.00 0.00 O ATOM 71 CB ILE A 297 -21.559 2.190 -3.928 1.00 0.00 C ATOM 72 CG1 ILE A 297 -20.833 0.921 -3.468 1.00 0.00 C ATOM 73 CG2 ILE A 297 -20.608 2.962 -4.853 1.00 0.00 C ATOM 74 CD1 ILE A 297 -21.805 0.015 -2.706 1.00 0.00 C ATOM 0 H ILE A 297 -22.272 4.802 -3.812 1.00 0.00 H new ATOM 0 HA ILE A 297 -22.447 2.511 -1.966 1.00 0.00 H new ATOM 0 HB ILE A 297 -22.484 1.929 -4.442 1.00 0.00 H new ATOM 0 HG12 ILE A 297 -20.427 0.391 -4.329 1.00 0.00 H new ATOM 0 HG13 ILE A 297 -19.990 1.184 -2.829 1.00 0.00 H new ATOM 0 HG21 ILE A 297 -20.366 2.348 -5.720 1.00 0.00 H new ATOM 0 HG22 ILE A 297 -21.089 3.883 -5.183 1.00 0.00 H new ATOM 0 HG23 ILE A 297 -19.693 3.204 -4.313 1.00 0.00 H new ATOM 0 HD11 ILE A 297 -21.284 -0.886 -2.381 1.00 0.00 H new ATOM 0 HD12 ILE A 297 -22.190 0.545 -1.835 1.00 0.00 H new ATOM 0 HD13 ILE A 297 -22.633 -0.260 -3.359 1.00 0.00 H new ATOM 86 N LYS A 298 -20.248 2.975 -1.051 1.00 0.00 N ATOM 87 CA LYS A 298 -18.947 3.258 -0.470 1.00 0.00 C ATOM 88 C LYS A 298 -18.264 1.970 -0.056 1.00 0.00 C ATOM 89 O LYS A 298 -18.733 1.262 0.835 1.00 0.00 O ATOM 90 CB LYS A 298 -19.071 4.120 0.778 1.00 0.00 C ATOM 91 CG LYS A 298 -17.661 4.478 1.264 1.00 0.00 C ATOM 92 CD LYS A 298 -17.754 5.253 2.567 1.00 0.00 C ATOM 93 CE LYS A 298 -16.370 5.769 2.966 1.00 0.00 C ATOM 94 NZ LYS A 298 -15.684 4.736 3.791 1.00 0.00 N ATOM 0 H LYS A 298 -20.830 2.325 -0.523 1.00 0.00 H new ATOM 0 HA LYS A 298 -18.369 3.783 -1.231 1.00 0.00 H new ATOM 0 HB2 LYS A 298 -19.637 5.025 0.558 1.00 0.00 H new ATOM 0 HB3 LYS A 298 -19.615 3.584 1.556 1.00 0.00 H new ATOM 0 HG2 LYS A 298 -17.074 3.571 1.409 1.00 0.00 H new ATOM 0 HG3 LYS A 298 -17.146 5.074 0.511 1.00 0.00 H new ATOM 0 HD2 LYS A 298 -18.445 6.089 2.455 1.00 0.00 H new ATOM 0 HD3 LYS A 298 -18.154 4.613 3.353 1.00 0.00 H new ATOM 0 HE2 LYS A 298 -15.781 5.992 2.076 1.00 0.00 H new ATOM 0 HE3 LYS A 298 -16.463 6.698 3.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 298 -14.742 5.081 4.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 298 -16.246 4.545 4.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 298 -15.585 3.860 3.239 1.00 0.00 H new ATOM 108 N HIS A 299 -17.104 1.732 -0.640 1.00 0.00 N ATOM 109 CA HIS A 299 -16.278 0.597 -0.268 1.00 0.00 C ATOM 110 C HIS A 299 -14.807 0.948 -0.227 1.00 0.00 C ATOM 111 O HIS A 299 -14.314 1.719 -1.050 1.00 0.00 O ATOM 112 CB HIS A 299 -16.525 -0.645 -1.129 1.00 0.00 C ATOM 113 CG HIS A 299 -17.827 -1.273 -0.718 1.00 0.00 C ATOM 114 ND1 HIS A 299 -17.939 -1.963 0.483 1.00 0.00 N ATOM 115 CD2 HIS A 299 -19.064 -1.327 -1.298 1.00 0.00 C ATOM 116 CE1 HIS A 299 -19.202 -2.399 0.587 1.00 0.00 C ATOM 117 NE2 HIS A 299 -19.937 -2.040 -0.470 1.00 0.00 N ATOM 0 H HIS A 299 -16.710 2.314 -1.379 1.00 0.00 H new ATOM 0 HA HIS A 299 -16.588 0.338 0.744 1.00 0.00 H new ATOM 0 HB2 HIS A 299 -16.555 -0.372 -2.184 1.00 0.00 H new ATOM 0 HB3 HIS A 299 -15.708 -1.357 -1.007 1.00 0.00 H new ATOM 0 HD2 HIS A 299 -19.326 -0.887 -2.249 1.00 0.00 H new ATOM 0 HE1 HIS A 299 -19.579 -2.970 1.422 1.00 0.00 H new ATOM 0 HE2 HIS A 299 -20.923 -2.242 -0.637 1.00 0.00 H new ATOM 126 N VAL A 300 -14.102 0.334 0.707 1.00 0.00 N ATOM 127 CA VAL A 300 -12.663 0.534 0.822 1.00 0.00 C ATOM 128 C VAL A 300 -11.967 -0.825 0.765 1.00 0.00 C ATOM 129 O VAL A 300 -11.473 -1.316 1.781 1.00 0.00 O ATOM 130 CB VAL A 300 -12.334 1.222 2.148 1.00 0.00 C ATOM 131 CG1 VAL A 300 -12.446 2.737 1.978 1.00 0.00 C ATOM 132 CG2 VAL A 300 -13.320 0.754 3.219 1.00 0.00 C ATOM 0 H VAL A 300 -14.498 -0.306 1.396 1.00 0.00 H new ATOM 0 HA VAL A 300 -12.317 1.164 0.002 1.00 0.00 H new ATOM 0 HB VAL A 300 -11.319 0.966 2.450 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -12.212 3.227 2.923 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -11.745 3.070 1.213 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -13.461 2.995 1.677 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -13.088 1.243 4.165 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -14.335 1.012 2.917 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -13.241 -0.326 3.339 1.00 0.00 H new ATOM 142 N PRO A 301 -11.918 -1.441 -0.396 1.00 0.00 N ATOM 143 CA PRO A 301 -11.255 -2.771 -0.534 1.00 0.00 C ATOM 144 C PRO A 301 -9.793 -2.699 -0.123 1.00 0.00 C ATOM 145 O PRO A 301 -9.192 -3.694 0.281 1.00 0.00 O ATOM 146 CB PRO A 301 -11.409 -3.127 -2.014 1.00 0.00 C ATOM 147 CG PRO A 301 -11.624 -1.831 -2.723 1.00 0.00 C ATOM 148 CD PRO A 301 -12.245 -0.863 -1.716 1.00 0.00 C ATOM 0 HA PRO A 301 -11.701 -3.526 0.113 1.00 0.00 H new ATOM 0 HB2 PRO A 301 -10.520 -3.635 -2.389 1.00 0.00 H new ATOM 0 HB3 PRO A 301 -12.251 -3.802 -2.168 1.00 0.00 H new ATOM 0 HG2 PRO A 301 -10.680 -1.439 -3.102 1.00 0.00 H new ATOM 0 HG3 PRO A 301 -12.281 -1.967 -3.582 1.00 0.00 H new ATOM 0 HD2 PRO A 301 -11.832 0.140 -1.823 1.00 0.00 H new ATOM 0 HD3 PRO A 301 -13.323 -0.781 -1.857 1.00 0.00 H new ATOM 156 N GLY A 302 -9.241 -1.498 -0.221 1.00 0.00 N ATOM 157 CA GLY A 302 -7.854 -1.264 0.146 1.00 0.00 C ATOM 158 C GLY A 302 -7.259 -0.134 -0.678 1.00 0.00 C ATOM 159 O GLY A 302 -7.451 -0.064 -1.894 1.00 0.00 O ATOM 0 H GLY A 302 -9.735 -0.669 -0.553 1.00 0.00 H new ATOM 0 HA2 GLY A 302 -7.790 -1.019 1.206 1.00 0.00 H new ATOM 0 HA3 GLY A 302 -7.275 -2.175 -0.006 1.00 0.00 H new ATOM 163 N GLY A 303 -6.522 0.736 -0.005 1.00 0.00 N ATOM 164 CA GLY A 303 -5.872 1.859 -0.673 1.00 0.00 C ATOM 165 C GLY A 303 -4.542 1.407 -1.251 1.00 0.00 C ATOM 166 O GLY A 303 -3.789 2.197 -1.822 1.00 0.00 O ATOM 0 H GLY A 303 -6.358 0.689 1.001 1.00 0.00 H new ATOM 0 HA2 GLY A 303 -6.513 2.244 -1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 303 -5.715 2.674 0.033 1.00 0.00 H new ATOM 170 N GLY A 304 -4.261 0.125 -1.070 1.00 0.00 N ATOM 171 CA GLY A 304 -3.022 -0.469 -1.540 1.00 0.00 C ATOM 172 C GLY A 304 -2.019 -0.485 -0.399 1.00 0.00 C ATOM 173 O GLY A 304 -0.914 -1.011 -0.526 1.00 0.00 O ATOM 0 H GLY A 304 -4.883 -0.529 -0.595 1.00 0.00 H new ATOM 0 HA2 GLY A 304 -3.202 -1.483 -1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 304 -2.627 0.100 -2.381 1.00 0.00 H new ATOM 177 N SER A 305 -2.446 0.080 0.726 1.00 0.00 N ATOM 178 CA SER A 305 -1.628 0.128 1.930 1.00 0.00 C ATOM 179 C SER A 305 -1.782 -1.172 2.715 1.00 0.00 C ATOM 180 O SER A 305 -1.262 -1.310 3.823 1.00 0.00 O ATOM 181 CB SER A 305 -2.055 1.315 2.792 1.00 0.00 C ATOM 182 OG SER A 305 -1.778 2.521 2.093 1.00 0.00 O ATOM 0 H SER A 305 -3.363 0.515 0.827 1.00 0.00 H new ATOM 0 HA SER A 305 -0.581 0.248 1.650 1.00 0.00 H new ATOM 0 HB2 SER A 305 -3.118 1.249 3.022 1.00 0.00 H new ATOM 0 HB3 SER A 305 -1.522 1.300 3.743 1.00 0.00 H new ATOM 0 HG SER A 305 -2.051 3.287 2.640 1.00 0.00 H new ATOM 188 N VAL A 306 -2.530 -2.102 2.131 1.00 0.00 N ATOM 189 CA VAL A 306 -2.809 -3.393 2.765 1.00 0.00 C ATOM 190 C VAL A 306 -1.535 -4.150 3.043 1.00 0.00 C ATOM 191 O VAL A 306 -1.370 -4.802 4.075 1.00 0.00 O ATOM 192 CB VAL A 306 -3.535 -4.250 1.749 1.00 0.00 C ATOM 193 CG1 VAL A 306 -3.779 -5.646 2.315 1.00 0.00 C ATOM 194 CG2 VAL A 306 -4.859 -3.611 1.342 1.00 0.00 C ATOM 0 H VAL A 306 -2.959 -1.988 1.212 1.00 0.00 H new ATOM 0 HA VAL A 306 -3.365 -3.206 3.684 1.00 0.00 H new ATOM 0 HB VAL A 306 -2.907 -4.330 0.862 1.00 0.00 H new ATOM 0 HG11 VAL A 306 -4.302 -6.252 1.575 1.00 0.00 H new ATOM 0 HG12 VAL A 306 -2.824 -6.112 2.557 1.00 0.00 H new ATOM 0 HG13 VAL A 306 -4.386 -5.572 3.217 1.00 0.00 H new ATOM 0 HG21 VAL A 306 -5.360 -4.246 0.612 1.00 0.00 H new ATOM 0 HG22 VAL A 306 -5.494 -3.498 2.221 1.00 0.00 H new ATOM 0 HG23 VAL A 306 -4.670 -2.632 0.902 1.00 0.00 H new ATOM 204 N GLN A 307 -0.673 -4.076 2.059 1.00 0.00 N ATOM 205 CA GLN A 307 0.593 -4.757 2.065 1.00 0.00 C ATOM 206 C GLN A 307 1.634 -3.864 1.437 1.00 0.00 C ATOM 207 O GLN A 307 1.314 -2.835 0.842 1.00 0.00 O ATOM 208 CB GLN A 307 0.513 -6.086 1.309 1.00 0.00 C ATOM 209 CG GLN A 307 0.292 -5.837 -0.185 1.00 0.00 C ATOM 210 CD GLN A 307 -0.029 -7.154 -0.881 1.00 0.00 C ATOM 211 OE1 GLN A 307 -0.790 -7.961 -0.356 1.00 0.00 O ATOM 212 NE2 GLN A 307 0.523 -7.428 -2.032 1.00 0.00 N ATOM 0 H GLN A 307 -0.838 -3.528 1.215 1.00 0.00 H new ATOM 0 HA GLN A 307 0.867 -4.980 3.096 1.00 0.00 H new ATOM 0 HB2 GLN A 307 1.432 -6.652 1.458 1.00 0.00 H new ATOM 0 HB3 GLN A 307 -0.302 -6.690 1.708 1.00 0.00 H new ATOM 0 HG2 GLN A 307 -0.525 -5.129 -0.329 1.00 0.00 H new ATOM 0 HG3 GLN A 307 1.183 -5.389 -0.625 1.00 0.00 H new ATOM 0 HE21 GLN A 307 1.155 -6.756 -2.467 1.00 0.00 H new ATOM 0 HE22 GLN A 307 0.322 -8.314 -2.496 1.00 0.00 H new ATOM 221 N ILE A 308 2.868 -4.254 1.585 1.00 0.00 N ATOM 222 CA ILE A 308 3.973 -3.468 1.040 1.00 0.00 C ATOM 223 C ILE A 308 4.568 -4.069 -0.228 1.00 0.00 C ATOM 224 O ILE A 308 5.172 -5.143 -0.214 1.00 0.00 O ATOM 225 CB ILE A 308 5.067 -3.498 2.112 1.00 0.00 C ATOM 226 CG1 ILE A 308 4.512 -2.990 3.447 1.00 0.00 C ATOM 227 CG2 ILE A 308 6.265 -2.651 1.691 1.00 0.00 C ATOM 228 CD1 ILE A 308 3.820 -1.646 3.210 1.00 0.00 C ATOM 0 H ILE A 308 3.148 -5.105 2.073 1.00 0.00 H new ATOM 0 HA ILE A 308 3.608 -2.472 0.788 1.00 0.00 H new ATOM 0 HB ILE A 308 5.399 -4.529 2.231 1.00 0.00 H new ATOM 0 HG12 ILE A 308 3.807 -3.710 3.862 1.00 0.00 H new ATOM 0 HG13 ILE A 308 5.317 -2.878 4.173 1.00 0.00 H new ATOM 0 HG21 ILE A 308 7.028 -2.688 2.468 1.00 0.00 H new ATOM 0 HG22 ILE A 308 6.676 -3.040 0.760 1.00 0.00 H new ATOM 0 HG23 ILE A 308 5.947 -1.619 1.544 1.00 0.00 H new ATOM 0 HD11 ILE A 308 3.420 -1.272 4.152 1.00 0.00 H new ATOM 0 HD12 ILE A 308 4.540 -0.931 2.812 1.00 0.00 H new ATOM 0 HD13 ILE A 308 3.006 -1.776 2.496 1.00 0.00 H new ATOM 240 N VAL A 309 4.456 -3.284 -1.313 1.00 0.00 N ATOM 241 CA VAL A 309 5.045 -3.642 -2.593 1.00 0.00 C ATOM 242 C VAL A 309 6.525 -3.335 -2.540 1.00 0.00 C ATOM 243 O VAL A 309 7.347 -3.968 -3.203 1.00 0.00 O ATOM 244 CB VAL A 309 4.402 -2.841 -3.733 1.00 0.00 C ATOM 245 CG1 VAL A 309 2.886 -3.060 -3.747 1.00 0.00 C ATOM 246 CG2 VAL A 309 4.684 -1.350 -3.520 1.00 0.00 C ATOM 0 H VAL A 309 3.958 -2.394 -1.318 1.00 0.00 H new ATOM 0 HA VAL A 309 4.876 -4.702 -2.781 1.00 0.00 H new ATOM 0 HB VAL A 309 4.822 -3.176 -4.681 1.00 0.00 H new ATOM 0 HG11 VAL A 309 2.443 -2.486 -4.561 1.00 0.00 H new ATOM 0 HG12 VAL A 309 2.673 -4.119 -3.892 1.00 0.00 H new ATOM 0 HG13 VAL A 309 2.462 -2.731 -2.798 1.00 0.00 H new ATOM 0 HG21 VAL A 309 4.230 -0.775 -4.327 1.00 0.00 H new ATOM 0 HG22 VAL A 309 4.262 -1.033 -2.566 1.00 0.00 H new ATOM 0 HG23 VAL A 309 5.761 -1.180 -3.515 1.00 0.00 H new ATOM 256 N TYR A 310 6.836 -2.313 -1.736 1.00 0.00 N ATOM 257 CA TYR A 310 8.199 -1.858 -1.567 1.00 0.00 C ATOM 258 C TYR A 310 9.169 -2.849 -0.928 1.00 0.00 C ATOM 259 O TYR A 310 10.363 -2.810 -1.223 1.00 0.00 O ATOM 260 CB TYR A 310 8.312 -0.410 -1.047 1.00 0.00 C ATOM 261 CG TYR A 310 7.747 -0.192 0.337 1.00 0.00 C ATOM 262 CD1 TYR A 310 8.515 -0.400 1.481 1.00 0.00 C ATOM 263 CD2 TYR A 310 6.464 0.364 0.449 1.00 0.00 C ATOM 264 CE1 TYR A 310 7.996 -0.068 2.740 1.00 0.00 C ATOM 265 CE2 TYR A 310 5.940 0.680 1.705 1.00 0.00 C ATOM 266 CZ TYR A 310 6.706 0.467 2.854 1.00 0.00 C ATOM 267 OH TYR A 310 6.198 0.791 4.096 1.00 0.00 O ATOM 0 H TYR A 310 6.149 -1.789 -1.193 1.00 0.00 H new ATOM 0 HA TYR A 310 8.573 -1.818 -2.590 1.00 0.00 H new ATOM 0 HB2 TYR A 310 9.363 -0.119 -1.046 1.00 0.00 H new ATOM 0 HB3 TYR A 310 7.798 0.253 -1.743 1.00 0.00 H new ATOM 0 HD1 TYR A 310 9.508 -0.816 1.398 1.00 0.00 H new ATOM 0 HD2 TYR A 310 5.879 0.549 -0.440 1.00 0.00 H new ATOM 0 HE1 TYR A 310 8.593 -0.225 3.626 1.00 0.00 H new ATOM 0 HE2 TYR A 310 4.944 1.089 1.788 1.00 0.00 H new ATOM 0 HH TYR A 310 5.292 1.151 3.995 1.00 0.00 H new ATOM 277 N LYS A 311 8.689 -3.746 -0.090 1.00 0.00 N ATOM 278 CA LYS A 311 9.584 -4.731 0.513 1.00 0.00 C ATOM 279 C LYS A 311 10.773 -4.044 1.202 1.00 0.00 C ATOM 280 O LYS A 311 11.912 -4.196 0.764 1.00 0.00 O ATOM 281 CB LYS A 311 10.098 -5.673 -0.580 1.00 0.00 C ATOM 282 CG LYS A 311 8.946 -6.571 -1.044 1.00 0.00 C ATOM 283 CD LYS A 311 9.460 -7.614 -2.041 1.00 0.00 C ATOM 284 CE LYS A 311 9.962 -8.845 -1.287 1.00 0.00 C ATOM 285 NZ LYS A 311 10.628 -9.775 -2.242 1.00 0.00 N ATOM 0 H LYS A 311 7.710 -3.819 0.188 1.00 0.00 H new ATOM 0 HA LYS A 311 9.032 -5.293 1.266 1.00 0.00 H new ATOM 0 HB2 LYS A 311 10.489 -5.098 -1.419 1.00 0.00 H new ATOM 0 HB3 LYS A 311 10.919 -6.280 -0.199 1.00 0.00 H new ATOM 0 HG2 LYS A 311 8.494 -7.069 -0.186 1.00 0.00 H new ATOM 0 HG3 LYS A 311 8.167 -5.966 -1.508 1.00 0.00 H new ATOM 0 HD2 LYS A 311 8.663 -7.897 -2.729 1.00 0.00 H new ATOM 0 HD3 LYS A 311 10.265 -7.191 -2.642 1.00 0.00 H new ATOM 0 HE2 LYS A 311 10.661 -8.546 -0.506 1.00 0.00 H new ATOM 0 HE3 LYS A 311 9.130 -9.347 -0.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 311 10.970 -10.613 -1.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 311 9.948 -10.069 -2.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 311 11.432 -9.293 -2.692 1.00 0.00 H new ATOM 299 N PRO A 312 10.522 -3.288 2.254 1.00 0.00 N ATOM 300 CA PRO A 312 11.581 -2.557 3.000 1.00 0.00 C ATOM 301 C PRO A 312 13.001 -2.657 2.416 1.00 0.00 C ATOM 302 O PRO A 312 13.220 -2.359 1.240 1.00 0.00 O ATOM 303 CB PRO A 312 11.480 -3.202 4.382 1.00 0.00 C ATOM 304 CG PRO A 312 10.027 -3.584 4.531 1.00 0.00 C ATOM 305 CD PRO A 312 9.367 -3.384 3.158 1.00 0.00 C ATOM 0 HA PRO A 312 11.421 -1.479 2.975 1.00 0.00 H new ATOM 0 HB2 PRO A 312 12.127 -4.076 4.458 1.00 0.00 H new ATOM 0 HB3 PRO A 312 11.788 -2.508 5.164 1.00 0.00 H new ATOM 0 HG2 PRO A 312 9.932 -4.620 4.857 1.00 0.00 H new ATOM 0 HG3 PRO A 312 9.541 -2.966 5.286 1.00 0.00 H new ATOM 0 HD2 PRO A 312 8.716 -4.218 2.896 1.00 0.00 H new ATOM 0 HD3 PRO A 312 8.755 -2.482 3.130 1.00 0.00 H new ATOM 313 N VAL A 313 13.969 -3.021 3.264 1.00 0.00 N ATOM 314 CA VAL A 313 15.379 -3.095 2.843 1.00 0.00 C ATOM 315 C VAL A 313 15.928 -4.528 2.839 1.00 0.00 C ATOM 316 O VAL A 313 17.084 -4.758 3.193 1.00 0.00 O ATOM 317 CB VAL A 313 16.236 -2.221 3.760 1.00 0.00 C ATOM 318 CG1 VAL A 313 16.469 -2.939 5.099 1.00 0.00 C ATOM 319 CG2 VAL A 313 17.581 -1.928 3.072 1.00 0.00 C ATOM 0 H VAL A 313 13.807 -3.268 4.240 1.00 0.00 H new ATOM 0 HA VAL A 313 15.424 -2.732 1.816 1.00 0.00 H new ATOM 0 HB VAL A 313 15.720 -1.281 3.955 1.00 0.00 H new ATOM 0 HG11 VAL A 313 17.080 -2.311 5.747 1.00 0.00 H new ATOM 0 HG12 VAL A 313 15.510 -3.132 5.580 1.00 0.00 H new ATOM 0 HG13 VAL A 313 16.982 -3.884 4.921 1.00 0.00 H new ATOM 0 HG21 VAL A 313 18.195 -1.305 3.723 1.00 0.00 H new ATOM 0 HG22 VAL A 313 18.100 -2.866 2.873 1.00 0.00 H new ATOM 0 HG23 VAL A 313 17.403 -1.405 2.132 1.00 0.00 H new ATOM 329 N ASP A 314 15.099 -5.485 2.452 1.00 0.00 N ATOM 330 CA ASP A 314 15.508 -6.885 2.416 1.00 0.00 C ATOM 331 C ASP A 314 16.780 -7.092 1.589 1.00 0.00 C ATOM 332 O ASP A 314 17.587 -7.956 1.906 1.00 0.00 O ATOM 333 CB ASP A 314 14.388 -7.736 1.834 1.00 0.00 C ATOM 334 CG ASP A 314 14.718 -9.212 2.014 1.00 0.00 C ATOM 335 OD1 ASP A 314 15.718 -9.498 2.649 1.00 0.00 O ATOM 336 OD2 ASP A 314 13.967 -10.031 1.514 1.00 0.00 O ATOM 0 H ASP A 314 14.137 -5.320 2.157 1.00 0.00 H new ATOM 0 HA ASP A 314 15.720 -7.188 3.441 1.00 0.00 H new ATOM 0 HB2 ASP A 314 13.445 -7.501 2.329 1.00 0.00 H new ATOM 0 HB3 ASP A 314 14.258 -7.509 0.776 1.00 0.00 H new ATOM 341 N LEU A 315 16.950 -6.331 0.515 1.00 0.00 N ATOM 342 CA LEU A 315 18.131 -6.505 -0.335 1.00 0.00 C ATOM 343 C LEU A 315 19.424 -6.335 0.475 1.00 0.00 C ATOM 344 O LEU A 315 20.411 -7.027 0.226 1.00 0.00 O ATOM 345 CB LEU A 315 18.113 -5.487 -1.487 1.00 0.00 C ATOM 346 CG LEU A 315 16.817 -5.611 -2.315 1.00 0.00 C ATOM 347 CD1 LEU A 315 16.555 -7.077 -2.671 1.00 0.00 C ATOM 348 CD2 LEU A 315 15.622 -5.059 -1.519 1.00 0.00 C ATOM 0 H LEU A 315 16.304 -5.602 0.213 1.00 0.00 H new ATOM 0 HA LEU A 315 18.103 -7.516 -0.741 1.00 0.00 H new ATOM 0 HB2 LEU A 315 18.197 -4.477 -1.086 1.00 0.00 H new ATOM 0 HB3 LEU A 315 18.977 -5.647 -2.132 1.00 0.00 H new ATOM 0 HG LEU A 315 16.937 -5.033 -3.231 1.00 0.00 H new ATOM 0 HD11 LEU A 315 15.638 -7.151 -3.255 1.00 0.00 H new ATOM 0 HD12 LEU A 315 17.390 -7.464 -3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 315 16.451 -7.661 -1.756 1.00 0.00 H new ATOM 0 HD21 LEU A 315 14.714 -5.152 -2.114 1.00 0.00 H new ATOM 0 HD22 LEU A 315 15.509 -5.624 -0.594 1.00 0.00 H new ATOM 0 HD23 LEU A 315 15.795 -4.009 -1.284 1.00 0.00 H new ATOM 360 N SER A 316 19.405 -5.437 1.450 1.00 0.00 N ATOM 361 CA SER A 316 20.573 -5.211 2.307 1.00 0.00 C ATOM 362 C SER A 316 20.916 -6.476 3.092 1.00 0.00 C ATOM 363 O SER A 316 22.044 -6.653 3.553 1.00 0.00 O ATOM 364 CB SER A 316 20.306 -4.066 3.281 1.00 0.00 C ATOM 365 OG SER A 316 19.301 -4.458 4.206 1.00 0.00 O ATOM 0 H SER A 316 18.599 -4.852 1.671 1.00 0.00 H new ATOM 0 HA SER A 316 21.416 -4.949 1.667 1.00 0.00 H new ATOM 0 HB2 SER A 316 21.222 -3.804 3.811 1.00 0.00 H new ATOM 0 HB3 SER A 316 19.988 -3.177 2.736 1.00 0.00 H new ATOM 0 HG SER A 316 18.644 -5.027 3.754 1.00 0.00 H new ATOM 371 N LYS A 317 19.910 -7.323 3.263 1.00 0.00 N ATOM 372 CA LYS A 317 20.047 -8.561 4.026 1.00 0.00 C ATOM 373 C LYS A 317 21.165 -9.448 3.476 1.00 0.00 C ATOM 374 O LYS A 317 21.859 -10.120 4.241 1.00 0.00 O ATOM 375 CB LYS A 317 18.718 -9.313 3.959 1.00 0.00 C ATOM 376 CG LYS A 317 18.737 -10.547 4.854 1.00 0.00 C ATOM 377 CD LYS A 317 17.400 -11.269 4.686 1.00 0.00 C ATOM 378 CE LYS A 317 17.312 -12.437 5.668 1.00 0.00 C ATOM 379 NZ LYS A 317 16.875 -11.934 7.000 1.00 0.00 N ATOM 0 H LYS A 317 18.977 -7.174 2.879 1.00 0.00 H new ATOM 0 HA LYS A 317 20.305 -8.312 5.055 1.00 0.00 H new ATOM 0 HB2 LYS A 317 17.907 -8.652 4.264 1.00 0.00 H new ATOM 0 HB3 LYS A 317 18.517 -9.610 2.930 1.00 0.00 H new ATOM 0 HG2 LYS A 317 19.563 -11.204 4.581 1.00 0.00 H new ATOM 0 HG3 LYS A 317 18.888 -10.261 5.895 1.00 0.00 H new ATOM 0 HD2 LYS A 317 16.578 -10.575 4.859 1.00 0.00 H new ATOM 0 HD3 LYS A 317 17.300 -11.634 3.664 1.00 0.00 H new ATOM 0 HE2 LYS A 317 16.608 -13.183 5.300 1.00 0.00 H new ATOM 0 HE3 LYS A 317 18.281 -12.928 5.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 317 16.815 -12.728 7.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 317 17.563 -11.237 7.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 317 15.941 -11.484 6.912 1.00 0.00 H new ATOM 393 N VAL A 318 21.347 -9.452 2.159 1.00 0.00 N ATOM 394 CA VAL A 318 22.394 -10.276 1.552 1.00 0.00 C ATOM 395 C VAL A 318 23.244 -9.441 0.600 1.00 0.00 C ATOM 396 O VAL A 318 22.739 -8.555 -0.092 1.00 0.00 O ATOM 397 CB VAL A 318 21.765 -11.445 0.792 1.00 0.00 C ATOM 398 CG1 VAL A 318 20.952 -10.909 -0.387 1.00 0.00 C ATOM 399 CG2 VAL A 318 22.870 -12.370 0.272 1.00 0.00 C ATOM 0 H VAL A 318 20.795 -8.905 1.499 1.00 0.00 H new ATOM 0 HA VAL A 318 23.033 -10.665 2.345 1.00 0.00 H new ATOM 0 HB VAL A 318 21.110 -12.002 1.461 1.00 0.00 H new ATOM 0 HG11 VAL A 318 20.504 -11.742 -0.929 1.00 0.00 H new ATOM 0 HG12 VAL A 318 20.165 -10.251 -0.017 1.00 0.00 H new ATOM 0 HG13 VAL A 318 21.607 -10.351 -1.057 1.00 0.00 H new ATOM 0 HG21 VAL A 318 22.422 -13.203 -0.270 1.00 0.00 H new ATOM 0 HG22 VAL A 318 23.526 -11.813 -0.397 1.00 0.00 H new ATOM 0 HG23 VAL A 318 23.449 -12.753 1.112 1.00 0.00 H new ATOM 409 N THR A 319 24.542 -9.725 0.585 1.00 0.00 N ATOM 410 CA THR A 319 25.471 -8.993 -0.267 1.00 0.00 C ATOM 411 C THR A 319 25.343 -9.446 -1.718 1.00 0.00 C ATOM 412 O THR A 319 25.666 -10.590 -1.990 1.00 0.00 O ATOM 413 CB THR A 319 26.907 -9.219 0.226 1.00 0.00 C ATOM 414 OG1 THR A 319 26.891 -9.430 1.632 1.00 0.00 O ATOM 415 CG2 THR A 319 27.766 -7.995 -0.096 1.00 0.00 C ATOM 416 OXT THR A 319 24.923 -8.642 -2.533 1.00 0.00 O ATOM 0 H THR A 319 24.973 -10.455 1.152 1.00 0.00 H new ATOM 0 HA THR A 319 25.231 -7.931 -0.216 1.00 0.00 H new ATOM 0 HB THR A 319 27.328 -10.092 -0.273 1.00 0.00 H new ATOM 0 HG1 THR A 319 27.806 -9.577 1.951 1.00 0.00 H new ATOM 0 HG21 THR A 319 28.784 -8.162 0.257 1.00 0.00 H new ATOM 0 HG22 THR A 319 27.777 -7.832 -1.174 1.00 0.00 H new ATOM 0 HG23 THR A 319 27.350 -7.118 0.399 1.00 0.00 H new TER 424 THR A 319