USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 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 -39:sc= 0.0197 USER MOD Single : A 294 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 296 ASN : amide:sc= -0.885 K(o=-0.89,f=-0.091) USER MOD Single : A 298 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 299 HIS : no HD1:sc= -7.41! C(o=-7.4!,f=-6.7!) USER MOD Single : A 305 SER OG : rot 180:sc= 0 USER MOD Single : A 307 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 310 TYR OH : rot 180:sc= 0 USER MOD Single : A 311 LYS NZ :NH3+ -158:sc= -0.205 (180deg=-1.15) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 293 -29.222 3.393 -9.554 1.00 0.00 N ATOM 9 CA SER A 293 -29.466 4.423 -8.554 1.00 0.00 C ATOM 10 C SER A 293 -28.731 4.099 -7.256 1.00 0.00 C ATOM 11 O SER A 293 -28.390 4.997 -6.487 1.00 0.00 O ATOM 12 CB SER A 293 -30.967 4.537 -8.280 1.00 0.00 C ATOM 13 OG SER A 293 -31.417 3.352 -7.636 1.00 0.00 O ATOM 0 HA SER A 293 -29.093 5.372 -8.939 1.00 0.00 H new ATOM 0 HB2 SER A 293 -31.169 5.405 -7.653 1.00 0.00 H new ATOM 0 HB3 SER A 293 -31.509 4.686 -9.214 1.00 0.00 H new ATOM 0 HG SER A 293 -30.971 2.575 -8.033 1.00 0.00 H new ATOM 19 N LYS A 294 -28.498 2.811 -7.011 1.00 0.00 N ATOM 20 CA LYS A 294 -27.814 2.381 -5.804 1.00 0.00 C ATOM 21 C LYS A 294 -26.321 2.181 -6.060 1.00 0.00 C ATOM 22 O LYS A 294 -25.910 1.832 -7.168 1.00 0.00 O ATOM 23 CB LYS A 294 -28.442 1.076 -5.310 1.00 0.00 C ATOM 24 CG LYS A 294 -29.906 1.344 -4.923 1.00 0.00 C ATOM 25 CD LYS A 294 -30.602 0.057 -4.445 1.00 0.00 C ATOM 26 CE LYS A 294 -30.150 -0.327 -3.029 1.00 0.00 C ATOM 27 NZ LYS A 294 -30.505 -1.752 -2.773 1.00 0.00 N ATOM 0 H LYS A 294 -28.774 2.052 -7.634 1.00 0.00 H new ATOM 0 HA LYS A 294 -27.922 3.155 -5.044 1.00 0.00 H new ATOM 0 HB2 LYS A 294 -28.391 0.315 -6.088 1.00 0.00 H new ATOM 0 HB3 LYS A 294 -27.889 0.693 -4.452 1.00 0.00 H new ATOM 0 HG2 LYS A 294 -29.944 2.095 -4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 294 -30.442 1.753 -5.779 1.00 0.00 H new ATOM 0 HD2 LYS A 294 -31.683 0.199 -4.458 1.00 0.00 H new ATOM 0 HD3 LYS A 294 -30.379 -0.758 -5.134 1.00 0.00 H new ATOM 0 HE2 LYS A 294 -29.074 -0.183 -2.926 1.00 0.00 H new ATOM 0 HE3 LYS A 294 -30.630 0.318 -2.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 294 -30.201 -2.019 -1.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 294 -31.534 -1.874 -2.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 294 -30.027 -2.359 -3.469 1.00 0.00 H new ATOM 41 N ASP A 295 -25.521 2.380 -5.020 1.00 0.00 N ATOM 42 CA ASP A 295 -24.077 2.197 -5.116 1.00 0.00 C ATOM 43 C ASP A 295 -23.787 0.729 -4.863 1.00 0.00 C ATOM 44 O ASP A 295 -22.645 0.306 -4.678 1.00 0.00 O ATOM 45 CB ASP A 295 -23.348 3.078 -4.095 1.00 0.00 C ATOM 46 CG ASP A 295 -23.667 2.631 -2.670 1.00 0.00 C ATOM 47 OD1 ASP A 295 -23.377 3.386 -1.757 1.00 0.00 O ATOM 48 OD2 ASP A 295 -24.195 1.543 -2.510 1.00 0.00 O ATOM 0 H ASP A 295 -25.848 2.669 -4.098 1.00 0.00 H new ATOM 0 HA ASP A 295 -23.722 2.491 -6.104 1.00 0.00 H new ATOM 0 HB2 ASP A 295 -22.273 3.027 -4.265 1.00 0.00 H new ATOM 0 HB3 ASP A 295 -23.643 4.119 -4.229 1.00 0.00 H new ATOM 53 N ASN A 296 -24.877 -0.026 -4.848 1.00 0.00 N ATOM 54 CA ASN A 296 -24.857 -1.457 -4.609 1.00 0.00 C ATOM 55 C ASN A 296 -23.729 -1.896 -3.705 1.00 0.00 C ATOM 56 O ASN A 296 -23.843 -1.774 -2.484 1.00 0.00 O ATOM 57 CB ASN A 296 -24.786 -2.215 -5.936 1.00 0.00 C ATOM 58 CG ASN A 296 -25.984 -1.850 -6.804 1.00 0.00 C ATOM 59 OD1 ASN A 296 -25.833 -1.585 -7.996 1.00 0.00 O ATOM 60 ND2 ASN A 296 -27.177 -1.829 -6.273 1.00 0.00 N ATOM 0 H ASN A 296 -25.813 0.347 -5.004 1.00 0.00 H new ATOM 0 HA ASN A 296 -25.786 -1.696 -4.092 1.00 0.00 H new ATOM 0 HB2 ASN A 296 -23.860 -1.970 -6.456 1.00 0.00 H new ATOM 0 HB3 ASN A 296 -24.773 -3.289 -5.751 1.00 0.00 H new ATOM 0 HD21 ASN A 296 -27.987 -1.593 -6.847 1.00 0.00 H new ATOM 0 HD22 ASN A 296 -27.299 -2.049 -5.285 1.00 0.00 H new ATOM 67 N ILE A 297 -22.663 -2.453 -4.267 1.00 0.00 N ATOM 68 CA ILE A 297 -21.587 -2.944 -3.419 1.00 0.00 C ATOM 69 C ILE A 297 -20.296 -2.170 -3.574 1.00 0.00 C ATOM 70 O ILE A 297 -19.772 -1.978 -4.671 1.00 0.00 O ATOM 71 CB ILE A 297 -21.307 -4.408 -3.753 1.00 0.00 C ATOM 72 CG1 ILE A 297 -22.590 -5.225 -3.583 1.00 0.00 C ATOM 73 CG2 ILE A 297 -20.227 -4.942 -2.811 1.00 0.00 C ATOM 74 CD1 ILE A 297 -22.345 -6.665 -4.043 1.00 0.00 C ATOM 0 H ILE A 297 -22.523 -2.573 -5.270 1.00 0.00 H new ATOM 0 HA ILE A 297 -21.925 -2.819 -2.390 1.00 0.00 H new ATOM 0 HB ILE A 297 -20.963 -4.490 -4.784 1.00 0.00 H new ATOM 0 HG12 ILE A 297 -22.905 -5.214 -2.539 1.00 0.00 H new ATOM 0 HG13 ILE A 297 -23.397 -4.779 -4.164 1.00 0.00 H new ATOM 0 HG21 ILE A 297 -20.024 -5.987 -3.046 1.00 0.00 H new ATOM 0 HG22 ILE A 297 -19.315 -4.358 -2.935 1.00 0.00 H new ATOM 0 HG23 ILE A 297 -20.572 -4.862 -1.780 1.00 0.00 H new ATOM 0 HD11 ILE A 297 -23.259 -7.246 -3.922 1.00 0.00 H new ATOM 0 HD12 ILE A 297 -22.051 -6.667 -5.092 1.00 0.00 H new ATOM 0 HD13 ILE A 297 -21.551 -7.109 -3.443 1.00 0.00 H new ATOM 86 N LYS A 298 -19.779 -1.791 -2.423 1.00 0.00 N ATOM 87 CA LYS A 298 -18.504 -1.087 -2.329 1.00 0.00 C ATOM 88 C LYS A 298 -17.381 -2.120 -2.254 1.00 0.00 C ATOM 89 O LYS A 298 -17.473 -3.075 -1.483 1.00 0.00 O ATOM 90 CB LYS A 298 -18.489 -0.215 -1.071 1.00 0.00 C ATOM 91 CG LYS A 298 -17.250 0.680 -1.069 1.00 0.00 C ATOM 92 CD LYS A 298 -17.221 1.494 0.228 1.00 0.00 C ATOM 93 CE LYS A 298 -16.071 2.500 0.181 1.00 0.00 C ATOM 94 NZ LYS A 298 -16.489 3.699 -0.598 1.00 0.00 N ATOM 0 H LYS A 298 -20.227 -1.960 -1.522 1.00 0.00 H new ATOM 0 HA LYS A 298 -18.365 -0.449 -3.202 1.00 0.00 H new ATOM 0 HB2 LYS A 298 -19.390 0.397 -1.032 1.00 0.00 H new ATOM 0 HB3 LYS A 298 -18.494 -0.845 -0.182 1.00 0.00 H new ATOM 0 HG2 LYS A 298 -16.348 0.074 -1.152 1.00 0.00 H new ATOM 0 HG3 LYS A 298 -17.267 1.347 -1.931 1.00 0.00 H new ATOM 0 HD2 LYS A 298 -18.168 2.016 0.362 1.00 0.00 H new ATOM 0 HD3 LYS A 298 -17.100 0.829 1.083 1.00 0.00 H new ATOM 0 HE2 LYS A 298 -15.787 2.791 1.192 1.00 0.00 H new ATOM 0 HE3 LYS A 298 -15.193 2.044 -0.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 298 -15.706 4.383 -0.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 298 -16.739 3.414 -1.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 298 -17.314 4.138 -0.143 1.00 0.00 H new ATOM 108 N HIS A 299 -16.330 -1.951 -3.056 1.00 0.00 N ATOM 109 CA HIS A 299 -15.227 -2.920 -3.045 1.00 0.00 C ATOM 110 C HIS A 299 -13.863 -2.262 -2.785 1.00 0.00 C ATOM 111 O HIS A 299 -13.354 -1.518 -3.622 1.00 0.00 O ATOM 112 CB HIS A 299 -15.248 -3.599 -4.417 1.00 0.00 C ATOM 113 CG HIS A 299 -14.056 -4.481 -4.625 1.00 0.00 C ATOM 114 ND1 HIS A 299 -12.955 -4.045 -5.341 1.00 0.00 N ATOM 115 CD2 HIS A 299 -13.793 -5.780 -4.278 1.00 0.00 C ATOM 116 CE1 HIS A 299 -12.090 -5.064 -5.414 1.00 0.00 C ATOM 117 NE2 HIS A 299 -12.548 -6.150 -4.780 1.00 0.00 N ATOM 0 H HIS A 299 -16.216 -1.174 -3.707 1.00 0.00 H new ATOM 0 HA HIS A 299 -15.363 -3.633 -2.232 1.00 0.00 H new ATOM 0 HB2 HIS A 299 -16.158 -4.191 -4.515 1.00 0.00 H new ATOM 0 HB3 HIS A 299 -15.277 -2.839 -5.197 1.00 0.00 H new ATOM 0 HD2 HIS A 299 -14.449 -6.418 -3.704 1.00 0.00 H new ATOM 0 HE1 HIS A 299 -11.138 -5.016 -5.923 1.00 0.00 H new ATOM 0 HE2 HIS A 299 -12.085 -7.054 -4.685 1.00 0.00 H new ATOM 126 N VAL A 300 -13.261 -2.581 -1.624 1.00 0.00 N ATOM 127 CA VAL A 300 -11.934 -2.051 -1.276 1.00 0.00 C ATOM 128 C VAL A 300 -10.998 -3.142 -0.728 1.00 0.00 C ATOM 129 O VAL A 300 -10.725 -3.159 0.472 1.00 0.00 O ATOM 130 CB VAL A 300 -12.075 -0.942 -0.231 1.00 0.00 C ATOM 131 CG1 VAL A 300 -12.535 0.349 -0.911 1.00 0.00 C ATOM 132 CG2 VAL A 300 -13.107 -1.358 0.822 1.00 0.00 C ATOM 0 H VAL A 300 -13.669 -3.196 -0.920 1.00 0.00 H new ATOM 0 HA VAL A 300 -11.493 -1.657 -2.192 1.00 0.00 H new ATOM 0 HB VAL A 300 -11.111 -0.775 0.250 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -12.635 1.138 -0.165 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -11.801 0.648 -1.659 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -13.498 0.183 -1.394 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -13.207 -0.568 1.566 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -14.070 -1.527 0.341 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -12.779 -2.276 1.310 1.00 0.00 H new ATOM 142 N PRO A 301 -10.490 -4.033 -1.539 1.00 0.00 N ATOM 143 CA PRO A 301 -9.562 -5.091 -1.019 1.00 0.00 C ATOM 144 C PRO A 301 -8.293 -4.516 -0.382 1.00 0.00 C ATOM 145 O PRO A 301 -7.646 -5.174 0.434 1.00 0.00 O ATOM 146 CB PRO A 301 -9.218 -5.956 -2.242 1.00 0.00 C ATOM 147 CG PRO A 301 -9.785 -5.246 -3.426 1.00 0.00 C ATOM 148 CD PRO A 301 -10.906 -4.342 -2.910 1.00 0.00 C ATOM 0 HA PRO A 301 -10.039 -5.660 -0.221 1.00 0.00 H new ATOM 0 HB2 PRO A 301 -8.139 -6.079 -2.341 1.00 0.00 H new ATOM 0 HB3 PRO A 301 -9.645 -6.954 -2.145 1.00 0.00 H new ATOM 0 HG2 PRO A 301 -9.016 -4.659 -3.928 1.00 0.00 H new ATOM 0 HG3 PRO A 301 -10.169 -5.959 -4.156 1.00 0.00 H new ATOM 0 HD2 PRO A 301 -11.004 -3.439 -3.513 1.00 0.00 H new ATOM 0 HD3 PRO A 301 -11.872 -4.847 -2.933 1.00 0.00 H new ATOM 156 N GLY A 302 -7.930 -3.301 -0.780 1.00 0.00 N ATOM 157 CA GLY A 302 -6.719 -2.661 -0.267 1.00 0.00 C ATOM 158 C GLY A 302 -6.987 -1.212 0.127 1.00 0.00 C ATOM 159 O GLY A 302 -7.587 -0.935 1.166 1.00 0.00 O ATOM 0 H GLY A 302 -8.453 -2.740 -1.453 1.00 0.00 H new ATOM 0 HA2 GLY A 302 -6.350 -3.214 0.597 1.00 0.00 H new ATOM 0 HA3 GLY A 302 -5.937 -2.696 -1.025 1.00 0.00 H new ATOM 163 N GLY A 303 -6.512 -0.298 -0.709 1.00 0.00 N ATOM 164 CA GLY A 303 -6.667 1.133 -0.454 1.00 0.00 C ATOM 165 C GLY A 303 -5.536 1.627 0.418 1.00 0.00 C ATOM 166 O GLY A 303 -5.709 2.488 1.281 1.00 0.00 O ATOM 0 H GLY A 303 -6.015 -0.520 -1.572 1.00 0.00 H new ATOM 0 HA2 GLY A 303 -6.676 1.680 -1.397 1.00 0.00 H new ATOM 0 HA3 GLY A 303 -7.623 1.323 0.034 1.00 0.00 H new ATOM 170 N GLY A 304 -4.378 1.040 0.176 1.00 0.00 N ATOM 171 CA GLY A 304 -3.180 1.363 0.918 1.00 0.00 C ATOM 172 C GLY A 304 -3.003 0.356 2.027 1.00 0.00 C ATOM 173 O GLY A 304 -2.031 0.405 2.781 1.00 0.00 O ATOM 0 H GLY A 304 -4.245 0.327 -0.541 1.00 0.00 H new ATOM 0 HA2 GLY A 304 -2.313 1.352 0.257 1.00 0.00 H new ATOM 0 HA3 GLY A 304 -3.253 2.369 1.331 1.00 0.00 H new ATOM 177 N SER A 305 -3.943 -0.585 2.105 1.00 0.00 N ATOM 178 CA SER A 305 -3.859 -1.619 3.112 1.00 0.00 C ATOM 179 C SER A 305 -2.936 -2.731 2.626 1.00 0.00 C ATOM 180 O SER A 305 -2.730 -3.736 3.306 1.00 0.00 O ATOM 181 CB SER A 305 -5.242 -2.178 3.447 1.00 0.00 C ATOM 182 OG SER A 305 -6.029 -1.156 4.041 1.00 0.00 O ATOM 0 H SER A 305 -4.755 -0.646 1.490 1.00 0.00 H new ATOM 0 HA SER A 305 -3.450 -1.184 4.024 1.00 0.00 H new ATOM 0 HB2 SER A 305 -5.727 -2.547 2.543 1.00 0.00 H new ATOM 0 HB3 SER A 305 -5.150 -3.024 4.128 1.00 0.00 H new ATOM 0 HG SER A 305 -6.917 -1.510 4.256 1.00 0.00 H new ATOM 188 N VAL A 306 -2.384 -2.524 1.436 1.00 0.00 N ATOM 189 CA VAL A 306 -1.475 -3.482 0.824 1.00 0.00 C ATOM 190 C VAL A 306 -0.224 -3.682 1.678 1.00 0.00 C ATOM 191 O VAL A 306 0.293 -4.793 1.767 1.00 0.00 O ATOM 192 CB VAL A 306 -1.084 -3.005 -0.575 1.00 0.00 C ATOM 193 CG1 VAL A 306 -0.001 -3.920 -1.143 1.00 0.00 C ATOM 194 CG2 VAL A 306 -2.315 -3.045 -1.486 1.00 0.00 C ATOM 0 H VAL A 306 -2.554 -1.691 0.872 1.00 0.00 H new ATOM 0 HA VAL A 306 -1.989 -4.440 0.750 1.00 0.00 H new ATOM 0 HB VAL A 306 -0.703 -1.985 -0.519 1.00 0.00 H new ATOM 0 HG11 VAL A 306 0.277 -3.579 -2.140 1.00 0.00 H new ATOM 0 HG12 VAL A 306 0.874 -3.895 -0.494 1.00 0.00 H new ATOM 0 HG13 VAL A 306 -0.380 -4.940 -1.201 1.00 0.00 H new ATOM 0 HG21 VAL A 306 -2.040 -2.705 -2.485 1.00 0.00 H new ATOM 0 HG22 VAL A 306 -2.694 -4.066 -1.541 1.00 0.00 H new ATOM 0 HG23 VAL A 306 -3.089 -2.392 -1.081 1.00 0.00 H new ATOM 204 N GLN A 307 0.264 -2.588 2.275 1.00 0.00 N ATOM 205 CA GLN A 307 1.477 -2.621 3.103 1.00 0.00 C ATOM 206 C GLN A 307 2.731 -2.610 2.269 1.00 0.00 C ATOM 207 O GLN A 307 3.129 -3.642 1.731 1.00 0.00 O ATOM 208 CB GLN A 307 1.545 -3.835 4.027 1.00 0.00 C ATOM 209 CG GLN A 307 2.773 -3.673 4.934 1.00 0.00 C ATOM 210 CD GLN A 307 2.941 -4.908 5.811 1.00 0.00 C ATOM 211 OE1 GLN A 307 3.167 -6.006 5.302 1.00 0.00 O ATOM 212 NE2 GLN A 307 2.841 -4.793 7.108 1.00 0.00 N ATOM 0 H GLN A 307 -0.164 -1.665 2.200 1.00 0.00 H new ATOM 0 HA GLN A 307 1.416 -1.717 3.709 1.00 0.00 H new ATOM 0 HB2 GLN A 307 0.637 -3.910 4.625 1.00 0.00 H new ATOM 0 HB3 GLN A 307 1.620 -4.753 3.445 1.00 0.00 H new ATOM 0 HG2 GLN A 307 3.666 -3.524 4.327 1.00 0.00 H new ATOM 0 HG3 GLN A 307 2.660 -2.787 5.558 1.00 0.00 H new ATOM 0 HE21 GLN A 307 2.654 -3.882 7.526 1.00 0.00 H new ATOM 0 HE22 GLN A 307 2.950 -5.614 7.703 1.00 0.00 H new ATOM 221 N ILE A 308 3.372 -1.450 2.204 1.00 0.00 N ATOM 222 CA ILE A 308 4.603 -1.329 1.460 1.00 0.00 C ATOM 223 C ILE A 308 4.416 -1.880 0.063 1.00 0.00 C ATOM 224 O ILE A 308 3.607 -2.769 -0.188 1.00 0.00 O ATOM 225 CB ILE A 308 5.703 -2.089 2.196 1.00 0.00 C ATOM 226 CG1 ILE A 308 5.869 -1.471 3.591 1.00 0.00 C ATOM 227 CG2 ILE A 308 7.025 -1.984 1.417 1.00 0.00 C ATOM 228 CD1 ILE A 308 6.874 -2.291 4.395 1.00 0.00 C ATOM 0 H ILE A 308 3.058 -0.591 2.656 1.00 0.00 H new ATOM 0 HA ILE A 308 4.887 -0.280 1.377 1.00 0.00 H new ATOM 0 HB ILE A 308 5.435 -3.142 2.283 1.00 0.00 H new ATOM 0 HG12 ILE A 308 6.211 -0.440 3.505 1.00 0.00 H new ATOM 0 HG13 ILE A 308 4.909 -1.446 4.106 1.00 0.00 H new ATOM 0 HG21 ILE A 308 7.805 -2.529 1.949 1.00 0.00 H new ATOM 0 HG22 ILE A 308 6.897 -2.412 0.423 1.00 0.00 H new ATOM 0 HG23 ILE A 308 7.312 -0.936 1.326 1.00 0.00 H new ATOM 0 HD11 ILE A 308 6.992 -1.852 5.386 1.00 0.00 H new ATOM 0 HD12 ILE A 308 6.513 -3.315 4.492 1.00 0.00 H new ATOM 0 HD13 ILE A 308 7.836 -2.292 3.882 1.00 0.00 H new ATOM 240 N VAL A 309 5.149 -1.316 -0.850 1.00 0.00 N ATOM 241 CA VAL A 309 5.056 -1.715 -2.228 1.00 0.00 C ATOM 242 C VAL A 309 5.308 -3.180 -2.400 1.00 0.00 C ATOM 243 O VAL A 309 4.738 -3.816 -3.287 1.00 0.00 O ATOM 244 CB VAL A 309 6.062 -0.911 -3.019 1.00 0.00 C ATOM 245 CG1 VAL A 309 7.430 -1.435 -2.749 1.00 0.00 C ATOM 246 CG2 VAL A 309 5.740 -0.988 -4.507 1.00 0.00 C ATOM 0 H VAL A 309 5.823 -0.573 -0.666 1.00 0.00 H new ATOM 0 HA VAL A 309 4.045 -1.524 -2.588 1.00 0.00 H new ATOM 0 HB VAL A 309 6.016 0.135 -2.715 1.00 0.00 H new ATOM 0 HG11 VAL A 309 8.159 -0.858 -3.318 1.00 0.00 H new ATOM 0 HG12 VAL A 309 7.649 -1.349 -1.685 1.00 0.00 H new ATOM 0 HG13 VAL A 309 7.484 -2.482 -3.047 1.00 0.00 H new ATOM 0 HG21 VAL A 309 6.471 -0.405 -5.068 1.00 0.00 H new ATOM 0 HG22 VAL A 309 5.776 -2.027 -4.834 1.00 0.00 H new ATOM 0 HG23 VAL A 309 4.742 -0.587 -4.685 1.00 0.00 H new ATOM 256 N TYR A 310 6.175 -3.715 -1.586 1.00 0.00 N ATOM 257 CA TYR A 310 6.491 -5.105 -1.717 1.00 0.00 C ATOM 258 C TYR A 310 7.134 -5.670 -0.484 1.00 0.00 C ATOM 259 O TYR A 310 6.507 -6.045 0.507 1.00 0.00 O ATOM 260 CB TYR A 310 7.437 -5.262 -2.938 1.00 0.00 C ATOM 261 CG TYR A 310 8.716 -4.383 -2.830 1.00 0.00 C ATOM 262 CD1 TYR A 310 8.967 -3.520 -1.717 1.00 0.00 C ATOM 263 CD2 TYR A 310 9.627 -4.386 -3.894 1.00 0.00 C ATOM 264 CE1 TYR A 310 10.089 -2.710 -1.688 1.00 0.00 C ATOM 265 CE2 TYR A 310 10.768 -3.568 -3.851 1.00 0.00 C ATOM 266 CZ TYR A 310 10.997 -2.731 -2.750 1.00 0.00 C ATOM 267 OH TYR A 310 12.115 -1.922 -2.718 1.00 0.00 O ATOM 0 H TYR A 310 6.665 -3.220 -0.841 1.00 0.00 H new ATOM 0 HA TYR A 310 5.566 -5.664 -1.860 1.00 0.00 H new ATOM 0 HB2 TYR A 310 7.728 -6.308 -3.033 1.00 0.00 H new ATOM 0 HB3 TYR A 310 6.896 -4.997 -3.847 1.00 0.00 H new ATOM 0 HD1 TYR A 310 8.273 -3.500 -0.890 1.00 0.00 H new ATOM 0 HD2 TYR A 310 9.451 -5.020 -4.751 1.00 0.00 H new ATOM 0 HE1 TYR A 310 10.263 -2.060 -0.843 1.00 0.00 H new ATOM 0 HE2 TYR A 310 11.472 -3.584 -4.670 1.00 0.00 H new ATOM 0 HH TYR A 310 12.642 -2.060 -3.533 1.00 0.00 H new ATOM 277 N LYS A 311 8.401 -5.681 -0.623 1.00 0.00 N ATOM 278 CA LYS A 311 9.343 -6.138 0.362 1.00 0.00 C ATOM 279 C LYS A 311 10.309 -5.016 0.647 1.00 0.00 C ATOM 280 O LYS A 311 11.199 -4.780 -0.170 1.00 0.00 O ATOM 281 CB LYS A 311 10.150 -7.339 -0.143 1.00 0.00 C ATOM 282 CG LYS A 311 9.202 -8.463 -0.571 1.00 0.00 C ATOM 283 CD LYS A 311 9.974 -9.784 -0.651 1.00 0.00 C ATOM 284 CE LYS A 311 10.974 -9.728 -1.807 1.00 0.00 C ATOM 285 NZ LYS A 311 10.266 -9.341 -3.061 1.00 0.00 N ATOM 0 H LYS A 311 8.854 -5.354 -1.476 1.00 0.00 H new ATOM 0 HA LYS A 311 8.791 -6.438 1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 311 10.776 -7.040 -0.984 1.00 0.00 H new ATOM 0 HB3 LYS A 311 10.818 -7.694 0.641 1.00 0.00 H new ATOM 0 HG2 LYS A 311 8.382 -8.552 0.142 1.00 0.00 H new ATOM 0 HG3 LYS A 311 8.759 -8.230 -1.539 1.00 0.00 H new ATOM 0 HD2 LYS A 311 10.498 -9.967 0.287 1.00 0.00 H new ATOM 0 HD3 LYS A 311 9.281 -10.613 -0.797 1.00 0.00 H new ATOM 0 HE2 LYS A 311 11.762 -9.008 -1.585 1.00 0.00 H new ATOM 0 HE3 LYS A 311 11.455 -10.698 -1.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 311 10.821 -9.654 -3.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 311 9.329 -9.792 -3.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 311 10.154 -8.308 -3.092 1.00 0.00 H new ATOM 299 N PRO A 312 10.204 -4.323 1.741 1.00 0.00 N ATOM 300 CA PRO A 312 11.206 -3.247 1.961 1.00 0.00 C ATOM 301 C PRO A 312 12.574 -3.868 1.712 1.00 0.00 C ATOM 302 O PRO A 312 12.705 -5.089 1.795 1.00 0.00 O ATOM 303 CB PRO A 312 11.008 -2.822 3.416 1.00 0.00 C ATOM 304 CG PRO A 312 10.129 -3.863 4.026 1.00 0.00 C ATOM 305 CD PRO A 312 9.285 -4.408 2.884 1.00 0.00 C ATOM 0 HA PRO A 312 11.110 -2.378 1.309 1.00 0.00 H new ATOM 0 HB2 PRO A 312 11.962 -2.760 3.939 1.00 0.00 H new ATOM 0 HB3 PRO A 312 10.547 -1.836 3.476 1.00 0.00 H new ATOM 0 HG2 PRO A 312 10.720 -4.654 4.488 1.00 0.00 H new ATOM 0 HG3 PRO A 312 9.501 -3.436 4.808 1.00 0.00 H new ATOM 0 HD2 PRO A 312 8.963 -5.432 3.070 1.00 0.00 H new ATOM 0 HD3 PRO A 312 8.385 -3.815 2.726 1.00 0.00 H new ATOM 313 N VAL A 313 13.560 -3.092 1.289 1.00 0.00 N ATOM 314 CA VAL A 313 14.812 -3.732 0.920 1.00 0.00 C ATOM 315 C VAL A 313 15.416 -4.497 2.073 1.00 0.00 C ATOM 316 O VAL A 313 15.648 -3.943 3.148 1.00 0.00 O ATOM 317 CB VAL A 313 15.828 -2.652 0.541 1.00 0.00 C ATOM 318 CG1 VAL A 313 17.103 -3.313 0.064 1.00 0.00 C ATOM 319 CG2 VAL A 313 15.292 -1.758 -0.562 1.00 0.00 C ATOM 0 H VAL A 313 13.526 -2.077 1.196 1.00 0.00 H new ATOM 0 HA VAL A 313 14.596 -4.414 0.098 1.00 0.00 H new ATOM 0 HB VAL A 313 16.021 -2.039 1.421 1.00 0.00 H new ATOM 0 HG11 VAL A 313 17.830 -2.548 -0.207 1.00 0.00 H new ATOM 0 HG12 VAL A 313 17.511 -3.935 0.861 1.00 0.00 H new ATOM 0 HG13 VAL A 313 16.888 -3.933 -0.806 1.00 0.00 H new ATOM 0 HG21 VAL A 313 16.036 -1.001 -0.810 1.00 0.00 H new ATOM 0 HG22 VAL A 313 15.078 -2.359 -1.446 1.00 0.00 H new ATOM 0 HG23 VAL A 313 14.377 -1.271 -0.224 1.00 0.00 H new ATOM 329 N ASP A 314 15.752 -5.768 1.816 1.00 0.00 N ATOM 330 CA ASP A 314 16.415 -6.554 2.821 1.00 0.00 C ATOM 331 C ASP A 314 17.917 -6.534 2.558 1.00 0.00 C ATOM 332 O ASP A 314 18.682 -7.104 3.313 1.00 0.00 O ATOM 333 CB ASP A 314 15.885 -7.990 2.789 1.00 0.00 C ATOM 334 CG ASP A 314 16.254 -8.664 1.471 1.00 0.00 C ATOM 335 OD1 ASP A 314 15.685 -9.706 1.185 1.00 0.00 O ATOM 336 OD2 ASP A 314 17.094 -8.132 0.765 1.00 0.00 O ATOM 0 H ASP A 314 15.573 -6.251 0.935 1.00 0.00 H new ATOM 0 HA ASP A 314 16.218 -6.136 3.808 1.00 0.00 H new ATOM 0 HB2 ASP A 314 16.300 -8.556 3.623 1.00 0.00 H new ATOM 0 HB3 ASP A 314 14.802 -7.988 2.913 1.00 0.00 H new ATOM 341 N LEU A 315 18.312 -5.834 1.486 1.00 0.00 N ATOM 342 CA LEU A 315 19.726 -5.686 1.116 1.00 0.00 C ATOM 343 C LEU A 315 20.478 -4.909 2.174 1.00 0.00 C ATOM 344 O LEU A 315 21.679 -5.093 2.371 1.00 0.00 O ATOM 345 CB LEU A 315 19.903 -5.032 -0.262 1.00 0.00 C ATOM 346 CG LEU A 315 19.197 -5.868 -1.337 1.00 0.00 C ATOM 347 CD1 LEU A 315 19.480 -5.263 -2.711 1.00 0.00 C ATOM 348 CD2 LEU A 315 19.727 -7.308 -1.308 1.00 0.00 C ATOM 0 H LEU A 315 17.667 -5.358 0.856 1.00 0.00 H new ATOM 0 HA LEU A 315 20.145 -6.690 1.052 1.00 0.00 H new ATOM 0 HB2 LEU A 315 19.494 -4.022 -0.249 1.00 0.00 H new ATOM 0 HB3 LEU A 315 20.964 -4.943 -0.498 1.00 0.00 H new ATOM 0 HG LEU A 315 18.124 -5.871 -1.143 1.00 0.00 H new ATOM 0 HD11 LEU A 315 18.980 -5.854 -3.479 1.00 0.00 H new ATOM 0 HD12 LEU A 315 19.108 -4.239 -2.741 1.00 0.00 H new ATOM 0 HD13 LEU A 315 20.554 -5.264 -2.895 1.00 0.00 H new ATOM 0 HD21 LEU A 315 19.222 -7.897 -2.074 1.00 0.00 H new ATOM 0 HD22 LEU A 315 20.800 -7.305 -1.501 1.00 0.00 H new ATOM 0 HD23 LEU A 315 19.536 -7.746 -0.328 1.00 0.00 H new ATOM 360 N SER A 316 19.761 -3.999 2.814 1.00 0.00 N ATOM 361 CA SER A 316 20.354 -3.138 3.816 1.00 0.00 C ATOM 362 C SER A 316 20.970 -3.974 4.934 1.00 0.00 C ATOM 363 O SER A 316 21.887 -3.528 5.622 1.00 0.00 O ATOM 364 CB SER A 316 19.287 -2.208 4.400 1.00 0.00 C ATOM 365 OG SER A 316 18.348 -2.976 5.142 1.00 0.00 O ATOM 0 H SER A 316 18.766 -3.840 2.655 1.00 0.00 H new ATOM 0 HA SER A 316 21.136 -2.542 3.346 1.00 0.00 H new ATOM 0 HB2 SER A 316 19.752 -1.461 5.043 1.00 0.00 H new ATOM 0 HB3 SER A 316 18.781 -1.669 3.599 1.00 0.00 H new ATOM 0 HG SER A 316 17.665 -2.383 5.518 1.00 0.00 H new ATOM 371 N LYS A 317 20.450 -5.183 5.115 1.00 0.00 N ATOM 372 CA LYS A 317 20.943 -6.074 6.163 1.00 0.00 C ATOM 373 C LYS A 317 22.427 -6.352 5.934 1.00 0.00 C ATOM 374 O LYS A 317 23.197 -6.538 6.876 1.00 0.00 O ATOM 375 CB LYS A 317 20.187 -7.407 6.087 1.00 0.00 C ATOM 376 CG LYS A 317 20.650 -8.208 4.858 1.00 0.00 C ATOM 377 CD LYS A 317 19.780 -9.459 4.709 1.00 0.00 C ATOM 378 CE LYS A 317 20.419 -10.414 3.699 1.00 0.00 C ATOM 379 NZ LYS A 317 19.482 -11.540 3.420 1.00 0.00 N ATOM 0 H LYS A 317 19.691 -5.569 4.553 1.00 0.00 H new ATOM 0 HA LYS A 317 20.793 -5.606 7.136 1.00 0.00 H new ATOM 0 HB2 LYS A 317 20.361 -7.985 6.994 1.00 0.00 H new ATOM 0 HB3 LYS A 317 19.114 -7.223 6.028 1.00 0.00 H new ATOM 0 HG2 LYS A 317 20.578 -7.593 3.961 1.00 0.00 H new ATOM 0 HG3 LYS A 317 21.697 -8.491 4.968 1.00 0.00 H new ATOM 0 HD2 LYS A 317 19.670 -9.955 5.674 1.00 0.00 H new ATOM 0 HD3 LYS A 317 18.779 -9.181 4.378 1.00 0.00 H new ATOM 0 HE2 LYS A 317 20.651 -9.883 2.776 1.00 0.00 H new ATOM 0 HE3 LYS A 317 21.361 -10.799 4.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 317 19.915 -12.190 2.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 317 19.282 -12.052 4.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 317 18.595 -11.164 3.029 1.00 0.00 H new ATOM 393 N VAL A 318 22.803 -6.398 4.656 1.00 0.00 N ATOM 394 CA VAL A 318 24.182 -6.679 4.264 1.00 0.00 C ATOM 395 C VAL A 318 25.145 -5.636 4.821 1.00 0.00 C ATOM 396 O VAL A 318 26.249 -5.970 5.251 1.00 0.00 O ATOM 397 CB VAL A 318 24.284 -6.707 2.738 1.00 0.00 C ATOM 398 CG1 VAL A 318 25.752 -6.826 2.326 1.00 0.00 C ATOM 399 CG2 VAL A 318 23.500 -7.907 2.196 1.00 0.00 C ATOM 0 H VAL A 318 22.168 -6.243 3.873 1.00 0.00 H new ATOM 0 HA VAL A 318 24.460 -7.649 4.676 1.00 0.00 H new ATOM 0 HB VAL A 318 23.867 -5.787 2.329 1.00 0.00 H new ATOM 0 HG11 VAL A 318 25.824 -6.846 1.239 1.00 0.00 H new ATOM 0 HG12 VAL A 318 26.308 -5.971 2.711 1.00 0.00 H new ATOM 0 HG13 VAL A 318 26.171 -7.746 2.734 1.00 0.00 H new ATOM 0 HG21 VAL A 318 23.572 -7.928 1.109 1.00 0.00 H new ATOM 0 HG22 VAL A 318 23.916 -8.828 2.605 1.00 0.00 H new ATOM 0 HG23 VAL A 318 22.454 -7.820 2.489 1.00 0.00 H new ATOM 409 N THR A 319 24.728 -4.375 4.805 1.00 0.00 N ATOM 410 CA THR A 319 25.575 -3.299 5.310 1.00 0.00 C ATOM 411 C THR A 319 25.207 -2.960 6.750 1.00 0.00 C ATOM 412 O THR A 319 25.856 -3.479 7.643 1.00 0.00 O ATOM 413 CB THR A 319 25.414 -2.056 4.433 1.00 0.00 C ATOM 414 OG1 THR A 319 25.455 -2.437 3.066 1.00 0.00 O ATOM 415 CG2 THR A 319 26.548 -1.070 4.726 1.00 0.00 C ATOM 416 OXT THR A 319 24.282 -2.189 6.939 1.00 0.00 O ATOM 0 H THR A 319 23.819 -4.074 4.452 1.00 0.00 H new ATOM 0 HA THR A 319 26.612 -3.632 5.282 1.00 0.00 H new ATOM 0 HB THR A 319 24.458 -1.579 4.650 1.00 0.00 H new ATOM 0 HG1 THR A 319 25.350 -1.643 2.502 1.00 0.00 H new ATOM 0 HG21 THR A 319 26.432 -0.185 4.100 1.00 0.00 H new ATOM 0 HG22 THR A 319 26.515 -0.779 5.776 1.00 0.00 H new ATOM 0 HG23 THR A 319 27.506 -1.543 4.511 1.00 0.00 H new