USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 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 Set 1.1: A 293 SER OG : rot -140:sc= -0.332 USER MOD Set 1.2: A 296 ASN : amide:sc= -0.693 X(o=-1,f=-1.5) USER MOD Single : A 294 LYS NZ :NH3+ -155:sc= -0.199 (180deg=-0.967) USER MOD Single : A 298 LYS NZ :NH3+ -156:sc= -5.11! (180deg=-7.73!) USER MOD Single : A 299 HIS : no HD1:sc= 0 K(o=0,f=-0.59) 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= -0.538 USER MOD Single : A 311 LYS NZ :NH3+ 166:sc= -0.371 (180deg=-0.848) USER MOD Single : A 316 SER OG : rot 180:sc= 0 USER MOD Single : A 317 LYS NZ :NH3+ -138:sc= -0.767 (180deg=-1.11) USER MOD Single : A 319 THR OG1 : rot 49:sc= 0.805 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 292 -26.034 1.834 -11.962 1.00 0.00 N ATOM 2 CA GLY A 292 -27.291 1.584 -11.269 1.00 0.00 C ATOM 3 C GLY A 292 -27.150 1.834 -9.772 1.00 0.00 C ATOM 4 O GLY A 292 -27.669 1.074 -8.955 1.00 0.00 O ATOM 0 HA2 GLY A 292 -28.069 2.229 -11.677 1.00 0.00 H new ATOM 0 HA3 GLY A 292 -27.607 0.555 -11.441 1.00 0.00 H new ATOM 8 N SER A 293 -26.449 2.911 -9.415 1.00 0.00 N ATOM 9 CA SER A 293 -26.256 3.252 -8.006 1.00 0.00 C ATOM 10 C SER A 293 -26.834 4.633 -7.714 1.00 0.00 C ATOM 11 O SER A 293 -26.924 5.481 -8.601 1.00 0.00 O ATOM 12 CB SER A 293 -24.765 3.239 -7.670 1.00 0.00 C ATOM 13 OG SER A 293 -24.110 4.264 -8.405 1.00 0.00 O ATOM 0 H SER A 293 -26.010 3.555 -10.073 1.00 0.00 H new ATOM 0 HA SER A 293 -26.773 2.514 -7.392 1.00 0.00 H new ATOM 0 HB2 SER A 293 -24.620 3.393 -6.601 1.00 0.00 H new ATOM 0 HB3 SER A 293 -24.334 2.268 -7.914 1.00 0.00 H new ATOM 0 HG SER A 293 -23.244 3.935 -8.725 1.00 0.00 H new ATOM 19 N LYS A 294 -27.240 4.843 -6.465 1.00 0.00 N ATOM 20 CA LYS A 294 -27.825 6.119 -6.066 1.00 0.00 C ATOM 21 C LYS A 294 -26.771 7.133 -5.683 1.00 0.00 C ATOM 22 O LYS A 294 -26.480 8.073 -6.421 1.00 0.00 O ATOM 23 CB LYS A 294 -28.681 5.896 -4.836 1.00 0.00 C ATOM 24 CG LYS A 294 -29.974 5.198 -5.200 1.00 0.00 C ATOM 25 CD LYS A 294 -29.746 3.700 -5.424 1.00 0.00 C ATOM 26 CE LYS A 294 -31.093 3.021 -5.683 1.00 0.00 C ATOM 27 NZ LYS A 294 -32.007 3.277 -4.534 1.00 0.00 N ATOM 0 H LYS A 294 -27.176 4.152 -5.717 1.00 0.00 H new ATOM 0 HA LYS A 294 -28.396 6.495 -6.915 1.00 0.00 H new ATOM 0 HB2 LYS A 294 -28.132 5.298 -4.109 1.00 0.00 H new ATOM 0 HB3 LYS A 294 -28.900 6.853 -4.362 1.00 0.00 H new ATOM 0 HG2 LYS A 294 -30.706 5.343 -4.405 1.00 0.00 H new ATOM 0 HG3 LYS A 294 -30.391 5.645 -6.103 1.00 0.00 H new ATOM 0 HD2 LYS A 294 -29.077 3.544 -6.271 1.00 0.00 H new ATOM 0 HD3 LYS A 294 -29.264 3.259 -4.552 1.00 0.00 H new ATOM 0 HE2 LYS A 294 -31.534 3.403 -6.604 1.00 0.00 H new ATOM 0 HE3 LYS A 294 -30.952 1.949 -5.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 294 -32.719 2.521 -4.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 294 -31.458 3.297 -3.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 294 -32.483 4.192 -4.666 1.00 0.00 H new ATOM 41 N ASP A 295 -26.199 6.912 -4.507 1.00 0.00 N ATOM 42 CA ASP A 295 -25.172 7.784 -3.994 1.00 0.00 C ATOM 43 C ASP A 295 -23.817 7.295 -4.458 1.00 0.00 C ATOM 44 O ASP A 295 -22.781 7.847 -4.087 1.00 0.00 O ATOM 45 CB ASP A 295 -25.252 7.852 -2.471 1.00 0.00 C ATOM 46 CG ASP A 295 -24.943 6.488 -1.893 1.00 0.00 C ATOM 47 OD1 ASP A 295 -25.202 6.288 -0.717 1.00 0.00 O ATOM 48 OD2 ASP A 295 -24.479 5.657 -2.644 1.00 0.00 O ATOM 0 H ASP A 295 -26.436 6.131 -3.895 1.00 0.00 H new ATOM 0 HA ASP A 295 -25.321 8.794 -4.377 1.00 0.00 H new ATOM 0 HB2 ASP A 295 -24.545 8.590 -2.091 1.00 0.00 H new ATOM 0 HB3 ASP A 295 -26.246 8.174 -2.162 1.00 0.00 H new ATOM 53 N ASN A 296 -23.836 6.291 -5.332 1.00 0.00 N ATOM 54 CA ASN A 296 -22.570 5.797 -5.899 1.00 0.00 C ATOM 55 C ASN A 296 -21.560 5.285 -4.857 1.00 0.00 C ATOM 56 O ASN A 296 -20.417 5.739 -4.846 1.00 0.00 O ATOM 57 CB ASN A 296 -21.917 6.913 -6.717 1.00 0.00 C ATOM 58 CG ASN A 296 -20.722 6.367 -7.493 1.00 0.00 C ATOM 59 OD1 ASN A 296 -19.575 6.617 -7.121 1.00 0.00 O ATOM 60 ND2 ASN A 296 -20.921 5.638 -8.556 1.00 0.00 N ATOM 0 H ASN A 296 -24.677 5.814 -5.658 1.00 0.00 H new ATOM 0 HA ASN A 296 -22.832 4.939 -6.518 1.00 0.00 H new ATOM 0 HB2 ASN A 296 -22.644 7.341 -7.408 1.00 0.00 H new ATOM 0 HB3 ASN A 296 -21.594 7.717 -6.056 1.00 0.00 H new ATOM 0 HD21 ASN A 296 -20.126 5.274 -9.081 1.00 0.00 H new ATOM 0 HD22 ASN A 296 -21.872 5.432 -8.862 1.00 0.00 H new ATOM 67 N ILE A 297 -21.959 4.357 -3.981 1.00 0.00 N ATOM 68 CA ILE A 297 -21.012 3.859 -2.970 1.00 0.00 C ATOM 69 C ILE A 297 -19.982 2.941 -3.621 1.00 0.00 C ATOM 70 O ILE A 297 -20.289 2.172 -4.533 1.00 0.00 O ATOM 71 CB ILE A 297 -21.707 3.041 -1.871 1.00 0.00 C ATOM 72 CG1 ILE A 297 -22.833 3.833 -1.212 1.00 0.00 C ATOM 73 CG2 ILE A 297 -20.678 2.653 -0.808 1.00 0.00 C ATOM 74 CD1 ILE A 297 -22.370 5.264 -0.919 1.00 0.00 C ATOM 0 H ILE A 297 -22.892 3.947 -3.946 1.00 0.00 H new ATOM 0 HA ILE A 297 -20.546 4.740 -2.529 1.00 0.00 H new ATOM 0 HB ILE A 297 -22.139 2.152 -2.330 1.00 0.00 H new ATOM 0 HG12 ILE A 297 -23.705 3.852 -1.865 1.00 0.00 H new ATOM 0 HG13 ILE A 297 -23.138 3.345 -0.286 1.00 0.00 H new ATOM 0 HG21 ILE A 297 -21.165 2.072 -0.025 1.00 0.00 H new ATOM 0 HG22 ILE A 297 -19.890 2.056 -1.266 1.00 0.00 H new ATOM 0 HG23 ILE A 297 -20.245 3.555 -0.375 1.00 0.00 H new ATOM 0 HD11 ILE A 297 -23.181 5.820 -0.449 1.00 0.00 H new ATOM 0 HD12 ILE A 297 -21.511 5.238 -0.248 1.00 0.00 H new ATOM 0 HD13 ILE A 297 -22.088 5.753 -1.851 1.00 0.00 H new ATOM 86 N LYS A 298 -18.744 3.075 -3.153 1.00 0.00 N ATOM 87 CA LYS A 298 -17.615 2.311 -3.684 1.00 0.00 C ATOM 88 C LYS A 298 -16.883 1.550 -2.582 1.00 0.00 C ATOM 89 O LYS A 298 -16.888 1.958 -1.421 1.00 0.00 O ATOM 90 CB LYS A 298 -16.607 3.283 -4.292 1.00 0.00 C ATOM 91 CG LYS A 298 -16.072 4.180 -3.161 1.00 0.00 C ATOM 92 CD LYS A 298 -15.201 5.304 -3.717 1.00 0.00 C ATOM 93 CE LYS A 298 -13.913 4.727 -4.293 1.00 0.00 C ATOM 94 NZ LYS A 298 -13.275 3.867 -3.261 1.00 0.00 N ATOM 0 H LYS A 298 -18.494 3.713 -2.398 1.00 0.00 H new ATOM 0 HA LYS A 298 -18.008 1.606 -4.417 1.00 0.00 H new ATOM 0 HB2 LYS A 298 -15.790 2.739 -4.766 1.00 0.00 H new ATOM 0 HB3 LYS A 298 -17.079 3.887 -5.067 1.00 0.00 H new ATOM 0 HG2 LYS A 298 -16.907 4.604 -2.603 1.00 0.00 H new ATOM 0 HG3 LYS A 298 -15.493 3.580 -2.460 1.00 0.00 H new ATOM 0 HD2 LYS A 298 -15.744 5.848 -4.490 1.00 0.00 H new ATOM 0 HD3 LYS A 298 -14.968 6.019 -2.928 1.00 0.00 H new ATOM 0 HE2 LYS A 298 -14.127 4.146 -5.190 1.00 0.00 H new ATOM 0 HE3 LYS A 298 -13.237 5.530 -4.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 298 -12.254 3.798 -3.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 298 -13.426 4.284 -2.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 298 -13.698 2.917 -3.291 1.00 0.00 H new ATOM 108 N HIS A 299 -16.225 0.457 -2.966 1.00 0.00 N ATOM 109 CA HIS A 299 -15.454 -0.338 -2.014 1.00 0.00 C ATOM 110 C HIS A 299 -14.009 -0.461 -2.519 1.00 0.00 C ATOM 111 O HIS A 299 -13.782 -0.808 -3.678 1.00 0.00 O ATOM 112 CB HIS A 299 -16.107 -1.719 -1.888 1.00 0.00 C ATOM 113 CG HIS A 299 -15.439 -2.525 -0.808 1.00 0.00 C ATOM 114 ND1 HIS A 299 -14.445 -3.453 -1.073 1.00 0.00 N ATOM 115 CD2 HIS A 299 -15.640 -2.569 0.551 1.00 0.00 C ATOM 116 CE1 HIS A 299 -14.092 -4.012 0.100 1.00 0.00 C ATOM 117 NE2 HIS A 299 -14.789 -3.508 1.120 1.00 0.00 N ATOM 0 H HIS A 299 -16.211 0.104 -3.923 1.00 0.00 H new ATOM 0 HA HIS A 299 -15.440 0.138 -1.034 1.00 0.00 H new ATOM 0 HB2 HIS A 299 -17.167 -1.606 -1.662 1.00 0.00 H new ATOM 0 HB3 HIS A 299 -16.038 -2.248 -2.839 1.00 0.00 H new ATOM 0 HD2 HIS A 299 -16.352 -1.965 1.094 1.00 0.00 H new ATOM 0 HE1 HIS A 299 -13.336 -4.776 0.203 1.00 0.00 H new ATOM 0 HE2 HIS A 299 -14.713 -3.758 2.106 1.00 0.00 H new ATOM 126 N VAL A 300 -13.032 -0.163 -1.657 1.00 0.00 N ATOM 127 CA VAL A 300 -11.616 -0.235 -2.061 1.00 0.00 C ATOM 128 C VAL A 300 -10.797 -1.152 -1.153 1.00 0.00 C ATOM 129 O VAL A 300 -10.030 -0.669 -0.320 1.00 0.00 O ATOM 130 CB VAL A 300 -10.994 1.168 -2.021 1.00 0.00 C ATOM 131 CG1 VAL A 300 -11.209 1.863 -3.365 1.00 0.00 C ATOM 132 CG2 VAL A 300 -11.653 1.986 -0.907 1.00 0.00 C ATOM 0 H VAL A 300 -13.186 0.126 -0.691 1.00 0.00 H new ATOM 0 HA VAL A 300 -11.594 -0.645 -3.071 1.00 0.00 H new ATOM 0 HB VAL A 300 -9.925 1.086 -1.826 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -10.767 2.859 -3.335 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -10.737 1.280 -4.156 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -12.277 1.946 -3.565 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -11.212 2.982 -0.878 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -12.723 2.068 -1.100 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -11.494 1.491 0.051 1.00 0.00 H new ATOM 142 N PRO A 301 -10.902 -2.450 -1.312 1.00 0.00 N ATOM 143 CA PRO A 301 -10.081 -3.357 -0.471 1.00 0.00 C ATOM 144 C PRO A 301 -8.605 -3.060 -0.679 1.00 0.00 C ATOM 145 O PRO A 301 -7.778 -3.268 0.210 1.00 0.00 O ATOM 146 CB PRO A 301 -10.424 -4.749 -0.990 1.00 0.00 C ATOM 147 CG PRO A 301 -10.780 -4.553 -2.426 1.00 0.00 C ATOM 148 CD PRO A 301 -11.276 -3.109 -2.579 1.00 0.00 C ATOM 0 HA PRO A 301 -10.278 -3.248 0.595 1.00 0.00 H new ATOM 0 HB2 PRO A 301 -9.579 -5.429 -0.883 1.00 0.00 H new ATOM 0 HB3 PRO A 301 -11.255 -5.183 -0.434 1.00 0.00 H new ATOM 0 HG2 PRO A 301 -9.915 -4.732 -3.064 1.00 0.00 H new ATOM 0 HG3 PRO A 301 -11.552 -5.259 -2.730 1.00 0.00 H new ATOM 0 HD2 PRO A 301 -10.810 -2.618 -3.434 1.00 0.00 H new ATOM 0 HD3 PRO A 301 -12.353 -3.075 -2.740 1.00 0.00 H new ATOM 156 N GLY A 302 -8.294 -2.551 -1.873 1.00 0.00 N ATOM 157 CA GLY A 302 -6.925 -2.199 -2.221 1.00 0.00 C ATOM 158 C GLY A 302 -6.824 -0.726 -2.595 1.00 0.00 C ATOM 159 O GLY A 302 -7.246 -0.312 -3.674 1.00 0.00 O ATOM 0 H GLY A 302 -8.975 -2.375 -2.612 1.00 0.00 H new ATOM 0 HA2 GLY A 302 -6.265 -2.411 -1.380 1.00 0.00 H new ATOM 0 HA3 GLY A 302 -6.587 -2.815 -3.055 1.00 0.00 H new ATOM 163 N GLY A 303 -6.249 0.046 -1.697 1.00 0.00 N ATOM 164 CA GLY A 303 -6.062 1.481 -1.915 1.00 0.00 C ATOM 165 C GLY A 303 -4.714 1.919 -1.357 1.00 0.00 C ATOM 166 O GLY A 303 -4.569 3.024 -0.834 1.00 0.00 O ATOM 0 H GLY A 303 -5.898 -0.291 -0.801 1.00 0.00 H new ATOM 0 HA2 GLY A 303 -6.115 1.706 -2.980 1.00 0.00 H new ATOM 0 HA3 GLY A 303 -6.864 2.039 -1.431 1.00 0.00 H new ATOM 170 N GLY A 304 -3.747 1.020 -1.440 1.00 0.00 N ATOM 171 CA GLY A 304 -2.414 1.269 -0.911 1.00 0.00 C ATOM 172 C GLY A 304 -2.348 0.681 0.490 1.00 0.00 C ATOM 173 O GLY A 304 -1.320 0.719 1.164 1.00 0.00 O ATOM 0 H GLY A 304 -3.861 0.103 -1.872 1.00 0.00 H new ATOM 0 HA2 GLY A 304 -1.659 0.814 -1.551 1.00 0.00 H new ATOM 0 HA3 GLY A 304 -2.208 2.339 -0.886 1.00 0.00 H new ATOM 177 N SER A 305 -3.480 0.110 0.888 1.00 0.00 N ATOM 178 CA SER A 305 -3.628 -0.541 2.180 1.00 0.00 C ATOM 179 C SER A 305 -3.088 -1.962 2.099 1.00 0.00 C ATOM 180 O SER A 305 -3.143 -2.721 3.067 1.00 0.00 O ATOM 181 CB SER A 305 -5.101 -0.566 2.592 1.00 0.00 C ATOM 182 OG SER A 305 -5.786 -1.554 1.836 1.00 0.00 O ATOM 0 H SER A 305 -4.325 0.087 0.317 1.00 0.00 H new ATOM 0 HA SER A 305 -3.065 0.017 2.928 1.00 0.00 H new ATOM 0 HB2 SER A 305 -5.188 -0.782 3.657 1.00 0.00 H new ATOM 0 HB3 SER A 305 -5.553 0.412 2.427 1.00 0.00 H new ATOM 0 HG SER A 305 -6.730 -1.572 2.100 1.00 0.00 H new ATOM 188 N VAL A 306 -2.607 -2.325 0.914 1.00 0.00 N ATOM 189 CA VAL A 306 -2.104 -3.668 0.671 1.00 0.00 C ATOM 190 C VAL A 306 -0.965 -3.987 1.641 1.00 0.00 C ATOM 191 O VAL A 306 -0.897 -5.096 2.160 1.00 0.00 O ATOM 192 CB VAL A 306 -1.605 -3.766 -0.767 1.00 0.00 C ATOM 193 CG1 VAL A 306 -0.975 -5.134 -0.997 1.00 0.00 C ATOM 194 CG2 VAL A 306 -2.781 -3.573 -1.730 1.00 0.00 C ATOM 0 H VAL A 306 -2.556 -1.704 0.106 1.00 0.00 H new ATOM 0 HA VAL A 306 -2.907 -4.388 0.828 1.00 0.00 H new ATOM 0 HB VAL A 306 -0.859 -2.991 -0.946 1.00 0.00 H new ATOM 0 HG11 VAL A 306 -0.619 -5.202 -2.025 1.00 0.00 H new ATOM 0 HG12 VAL A 306 -0.137 -5.268 -0.313 1.00 0.00 H new ATOM 0 HG13 VAL A 306 -1.718 -5.911 -0.818 1.00 0.00 H new ATOM 0 HG21 VAL A 306 -2.425 -3.643 -2.758 1.00 0.00 H new ATOM 0 HG22 VAL A 306 -3.528 -4.346 -1.551 1.00 0.00 H new ATOM 0 HG23 VAL A 306 -3.228 -2.592 -1.567 1.00 0.00 H new ATOM 204 N GLN A 307 -0.112 -2.989 1.901 1.00 0.00 N ATOM 205 CA GLN A 307 1.008 -3.124 2.849 1.00 0.00 C ATOM 206 C GLN A 307 2.340 -3.522 2.209 1.00 0.00 C ATOM 207 O GLN A 307 2.419 -4.386 1.338 1.00 0.00 O ATOM 208 CB GLN A 307 0.694 -4.143 3.945 1.00 0.00 C ATOM 209 CG GLN A 307 1.754 -4.030 5.041 1.00 0.00 C ATOM 210 CD GLN A 307 1.451 -5.013 6.165 1.00 0.00 C ATOM 211 OE1 GLN A 307 0.395 -5.644 6.169 1.00 0.00 O ATOM 212 NE2 GLN A 307 2.321 -5.182 7.123 1.00 0.00 N ATOM 0 H GLN A 307 -0.175 -2.069 1.465 1.00 0.00 H new ATOM 0 HA GLN A 307 1.122 -2.122 3.263 1.00 0.00 H new ATOM 0 HB2 GLN A 307 -0.298 -3.959 4.359 1.00 0.00 H new ATOM 0 HB3 GLN A 307 0.685 -5.151 3.531 1.00 0.00 H new ATOM 0 HG2 GLN A 307 2.741 -4.233 4.626 1.00 0.00 H new ATOM 0 HG3 GLN A 307 1.776 -3.013 5.433 1.00 0.00 H new ATOM 0 HE21 GLN A 307 3.195 -4.657 7.116 1.00 0.00 H new ATOM 0 HE22 GLN A 307 2.126 -5.839 7.878 1.00 0.00 H new ATOM 221 N ILE A 308 3.376 -2.873 2.733 1.00 0.00 N ATOM 222 CA ILE A 308 4.782 -3.073 2.354 1.00 0.00 C ATOM 223 C ILE A 308 5.007 -3.810 1.031 1.00 0.00 C ATOM 224 O ILE A 308 5.955 -4.588 0.919 1.00 0.00 O ATOM 225 CB ILE A 308 5.578 -3.766 3.481 1.00 0.00 C ATOM 226 CG1 ILE A 308 5.344 -5.301 3.479 1.00 0.00 C ATOM 227 CG2 ILE A 308 5.186 -3.175 4.858 1.00 0.00 C ATOM 228 CD1 ILE A 308 6.702 -6.017 3.425 1.00 0.00 C ATOM 0 H ILE A 308 3.261 -2.167 3.460 1.00 0.00 H new ATOM 0 HA ILE A 308 5.157 -2.062 2.197 1.00 0.00 H new ATOM 0 HB ILE A 308 6.637 -3.584 3.299 1.00 0.00 H new ATOM 0 HG12 ILE A 308 4.797 -5.599 4.374 1.00 0.00 H new ATOM 0 HG13 ILE A 308 4.734 -5.587 2.622 1.00 0.00 H new ATOM 0 HG21 ILE A 308 5.755 -3.673 5.643 1.00 0.00 H new ATOM 0 HG22 ILE A 308 5.406 -2.108 4.872 1.00 0.00 H new ATOM 0 HG23 ILE A 308 4.120 -3.328 5.030 1.00 0.00 H new ATOM 0 HD11 ILE A 308 6.545 -7.096 3.423 1.00 0.00 H new ATOM 0 HD12 ILE A 308 7.231 -5.726 2.517 1.00 0.00 H new ATOM 0 HD13 ILE A 308 7.295 -5.738 4.296 1.00 0.00 H new ATOM 240 N VAL A 309 4.171 -3.575 0.035 1.00 0.00 N ATOM 241 CA VAL A 309 4.357 -4.247 -1.247 1.00 0.00 C ATOM 242 C VAL A 309 5.771 -3.950 -1.732 1.00 0.00 C ATOM 243 O VAL A 309 6.438 -4.802 -2.320 1.00 0.00 O ATOM 244 CB VAL A 309 3.349 -3.725 -2.279 1.00 0.00 C ATOM 245 CG1 VAL A 309 3.698 -4.276 -3.663 1.00 0.00 C ATOM 246 CG2 VAL A 309 1.938 -4.177 -1.895 1.00 0.00 C ATOM 0 H VAL A 309 3.374 -2.940 0.081 1.00 0.00 H new ATOM 0 HA VAL A 309 4.203 -5.319 -1.126 1.00 0.00 H new ATOM 0 HB VAL A 309 3.389 -2.636 -2.300 1.00 0.00 H new ATOM 0 HG11 VAL A 309 2.981 -3.904 -4.394 1.00 0.00 H new ATOM 0 HG12 VAL A 309 4.701 -3.952 -3.941 1.00 0.00 H new ATOM 0 HG13 VAL A 309 3.662 -5.365 -3.641 1.00 0.00 H new ATOM 0 HG21 VAL A 309 1.224 -3.805 -2.630 1.00 0.00 H new ATOM 0 HG22 VAL A 309 1.899 -5.266 -1.870 1.00 0.00 H new ATOM 0 HG23 VAL A 309 1.685 -3.783 -0.911 1.00 0.00 H new ATOM 256 N TYR A 310 6.203 -2.727 -1.475 1.00 0.00 N ATOM 257 CA TYR A 310 7.525 -2.266 -1.868 1.00 0.00 C ATOM 258 C TYR A 310 8.683 -3.071 -1.253 1.00 0.00 C ATOM 259 O TYR A 310 9.740 -3.173 -1.876 1.00 0.00 O ATOM 260 CB TYR A 310 7.632 -0.749 -1.654 1.00 0.00 C ATOM 261 CG TYR A 310 7.717 -0.358 -0.196 1.00 0.00 C ATOM 262 CD1 TYR A 310 8.955 -0.126 0.411 1.00 0.00 C ATOM 263 CD2 TYR A 310 6.536 -0.164 0.532 1.00 0.00 C ATOM 264 CE1 TYR A 310 9.011 0.304 1.743 1.00 0.00 C ATOM 265 CE2 TYR A 310 6.592 0.250 1.866 1.00 0.00 C ATOM 266 CZ TYR A 310 7.829 0.489 2.470 1.00 0.00 C ATOM 267 OH TYR A 310 7.883 0.915 3.783 1.00 0.00 O ATOM 0 H TYR A 310 5.647 -2.025 -0.987 1.00 0.00 H new ATOM 0 HA TYR A 310 7.639 -2.460 -2.934 1.00 0.00 H new ATOM 0 HB2 TYR A 310 8.514 -0.376 -2.175 1.00 0.00 H new ATOM 0 HB3 TYR A 310 6.766 -0.263 -2.104 1.00 0.00 H new ATOM 0 HD1 TYR A 310 9.867 -0.278 -0.147 1.00 0.00 H new ATOM 0 HD2 TYR A 310 5.579 -0.335 0.061 1.00 0.00 H new ATOM 0 HE1 TYR A 310 9.967 0.493 2.209 1.00 0.00 H new ATOM 0 HE2 TYR A 310 5.680 0.385 2.429 1.00 0.00 H new ATOM 0 HH TYR A 310 6.973 0.993 4.139 1.00 0.00 H new ATOM 277 N LYS A 311 8.508 -3.672 -0.074 1.00 0.00 N ATOM 278 CA LYS A 311 9.605 -4.474 0.497 1.00 0.00 C ATOM 279 C LYS A 311 10.771 -3.567 0.921 1.00 0.00 C ATOM 280 O LYS A 311 11.786 -3.470 0.234 1.00 0.00 O ATOM 281 CB LYS A 311 10.080 -5.508 -0.553 1.00 0.00 C ATOM 282 CG LYS A 311 10.110 -6.919 0.055 1.00 0.00 C ATOM 283 CD LYS A 311 11.266 -7.027 1.049 1.00 0.00 C ATOM 284 CE LYS A 311 11.180 -8.364 1.790 1.00 0.00 C ATOM 285 NZ LYS A 311 10.513 -9.375 0.920 1.00 0.00 N ATOM 0 H LYS A 311 7.658 -3.627 0.488 1.00 0.00 H new ATOM 0 HA LYS A 311 9.245 -4.997 1.383 1.00 0.00 H new ATOM 0 HB2 LYS A 311 9.414 -5.492 -1.415 1.00 0.00 H new ATOM 0 HB3 LYS A 311 11.073 -5.240 -0.913 1.00 0.00 H new ATOM 0 HG2 LYS A 311 9.165 -7.129 0.557 1.00 0.00 H new ATOM 0 HG3 LYS A 311 10.225 -7.663 -0.733 1.00 0.00 H new ATOM 0 HD2 LYS A 311 12.219 -6.950 0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 311 11.226 -6.202 1.760 1.00 0.00 H new ATOM 0 HE2 LYS A 311 12.179 -8.706 2.062 1.00 0.00 H new ATOM 0 HE3 LYS A 311 10.621 -8.242 2.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 311 10.663 -10.326 1.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 311 9.493 -9.176 0.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 311 10.917 -9.330 -0.037 1.00 0.00 H new ATOM 299 N PRO A 312 10.606 -2.859 2.007 1.00 0.00 N ATOM 300 CA PRO A 312 11.630 -1.888 2.498 1.00 0.00 C ATOM 301 C PRO A 312 13.037 -2.480 2.700 1.00 0.00 C ATOM 302 O PRO A 312 14.027 -1.768 2.533 1.00 0.00 O ATOM 303 CB PRO A 312 11.070 -1.427 3.860 1.00 0.00 C ATOM 304 CG PRO A 312 9.645 -1.911 3.948 1.00 0.00 C ATOM 305 CD PRO A 312 9.309 -2.656 2.651 1.00 0.00 C ATOM 0 HA PRO A 312 11.775 -1.097 1.762 1.00 0.00 H new ATOM 0 HB2 PRO A 312 11.665 -1.834 4.677 1.00 0.00 H new ATOM 0 HB3 PRO A 312 11.113 -0.341 3.945 1.00 0.00 H new ATOM 0 HG2 PRO A 312 9.520 -2.570 4.808 1.00 0.00 H new ATOM 0 HG3 PRO A 312 8.966 -1.070 4.090 1.00 0.00 H new ATOM 0 HD2 PRO A 312 8.812 -3.605 2.854 1.00 0.00 H new ATOM 0 HD3 PRO A 312 8.638 -2.074 2.020 1.00 0.00 H new ATOM 313 N VAL A 313 13.142 -3.765 3.053 1.00 0.00 N ATOM 314 CA VAL A 313 14.466 -4.371 3.251 1.00 0.00 C ATOM 315 C VAL A 313 14.647 -5.607 2.374 1.00 0.00 C ATOM 316 O VAL A 313 13.770 -6.467 2.295 1.00 0.00 O ATOM 317 CB VAL A 313 14.665 -4.733 4.723 1.00 0.00 C ATOM 318 CG1 VAL A 313 16.095 -5.249 4.964 1.00 0.00 C ATOM 319 CG2 VAL A 313 14.413 -3.489 5.579 1.00 0.00 C ATOM 0 H VAL A 313 12.352 -4.392 3.204 1.00 0.00 H new ATOM 0 HA VAL A 313 15.219 -3.639 2.958 1.00 0.00 H new ATOM 0 HB VAL A 313 13.964 -5.522 4.996 1.00 0.00 H new ATOM 0 HG11 VAL A 313 16.218 -5.502 6.017 1.00 0.00 H new ATOM 0 HG12 VAL A 313 16.269 -6.136 4.355 1.00 0.00 H new ATOM 0 HG13 VAL A 313 16.812 -4.475 4.690 1.00 0.00 H new ATOM 0 HG21 VAL A 313 14.552 -3.737 6.631 1.00 0.00 H new ATOM 0 HG22 VAL A 313 15.114 -2.704 5.295 1.00 0.00 H new ATOM 0 HG23 VAL A 313 13.393 -3.139 5.421 1.00 0.00 H new ATOM 329 N ASP A 314 15.804 -5.690 1.738 1.00 0.00 N ATOM 330 CA ASP A 314 16.136 -6.820 0.882 1.00 0.00 C ATOM 331 C ASP A 314 17.643 -7.050 0.923 1.00 0.00 C ATOM 332 O ASP A 314 18.154 -7.784 1.770 1.00 0.00 O ATOM 333 CB ASP A 314 15.655 -6.557 -0.545 1.00 0.00 C ATOM 334 CG ASP A 314 15.881 -7.792 -1.409 1.00 0.00 C ATOM 335 OD1 ASP A 314 16.301 -8.802 -0.867 1.00 0.00 O ATOM 336 OD2 ASP A 314 15.631 -7.709 -2.600 1.00 0.00 O ATOM 0 H ASP A 314 16.536 -4.982 1.799 1.00 0.00 H new ATOM 0 HA ASP A 314 15.634 -7.718 1.241 1.00 0.00 H new ATOM 0 HB2 ASP A 314 14.597 -6.297 -0.538 1.00 0.00 H new ATOM 0 HB3 ASP A 314 16.190 -5.706 -0.966 1.00 0.00 H new ATOM 341 N LEU A 315 18.345 -6.382 0.017 1.00 0.00 N ATOM 342 CA LEU A 315 19.797 -6.464 -0.044 1.00 0.00 C ATOM 343 C LEU A 315 20.403 -5.990 1.271 1.00 0.00 C ATOM 344 O LEU A 315 21.480 -6.440 1.662 1.00 0.00 O ATOM 345 CB LEU A 315 20.371 -5.625 -1.198 1.00 0.00 C ATOM 346 CG LEU A 315 19.791 -6.061 -2.556 1.00 0.00 C ATOM 347 CD1 LEU A 315 19.853 -7.591 -2.694 1.00 0.00 C ATOM 348 CD2 LEU A 315 18.337 -5.580 -2.705 1.00 0.00 C ATOM 0 H LEU A 315 17.929 -5.775 -0.689 1.00 0.00 H new ATOM 0 HA LEU A 315 20.056 -7.508 -0.221 1.00 0.00 H new ATOM 0 HB2 LEU A 315 20.150 -4.571 -1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 315 21.456 -5.724 -1.216 1.00 0.00 H new ATOM 0 HG LEU A 315 20.390 -5.608 -3.345 1.00 0.00 H new ATOM 0 HD11 LEU A 315 19.440 -7.886 -3.658 1.00 0.00 H new ATOM 0 HD12 LEU A 315 20.890 -7.921 -2.627 1.00 0.00 H new ATOM 0 HD13 LEU A 315 19.273 -8.052 -1.894 1.00 0.00 H new ATOM 0 HD21 LEU A 315 17.946 -5.898 -3.671 1.00 0.00 H new ATOM 0 HD22 LEU A 315 17.729 -6.008 -1.908 1.00 0.00 H new ATOM 0 HD23 LEU A 315 18.305 -4.492 -2.641 1.00 0.00 H new ATOM 360 N SER A 316 19.726 -5.053 1.932 1.00 0.00 N ATOM 361 CA SER A 316 20.234 -4.497 3.177 1.00 0.00 C ATOM 362 C SER A 316 20.514 -5.596 4.196 1.00 0.00 C ATOM 363 O SER A 316 21.442 -5.477 4.997 1.00 0.00 O ATOM 364 CB SER A 316 19.224 -3.507 3.750 1.00 0.00 C ATOM 365 OG SER A 316 18.933 -2.515 2.774 1.00 0.00 O ATOM 0 H SER A 316 18.832 -4.668 1.627 1.00 0.00 H new ATOM 0 HA SER A 316 21.171 -3.983 2.964 1.00 0.00 H new ATOM 0 HB2 SER A 316 18.311 -4.028 4.039 1.00 0.00 H new ATOM 0 HB3 SER A 316 19.625 -3.041 4.650 1.00 0.00 H new ATOM 0 HG SER A 316 18.283 -1.878 3.138 1.00 0.00 H new ATOM 371 N LYS A 317 19.723 -6.660 4.174 1.00 0.00 N ATOM 372 CA LYS A 317 19.927 -7.754 5.120 1.00 0.00 C ATOM 373 C LYS A 317 21.341 -8.320 4.985 1.00 0.00 C ATOM 374 O LYS A 317 21.940 -8.751 5.968 1.00 0.00 O ATOM 375 CB LYS A 317 18.926 -8.877 4.851 1.00 0.00 C ATOM 376 CG LYS A 317 17.508 -8.376 5.103 1.00 0.00 C ATOM 377 CD LYS A 317 16.525 -9.536 4.947 1.00 0.00 C ATOM 378 CE LYS A 317 15.094 -9.015 5.079 1.00 0.00 C ATOM 379 NZ LYS A 317 14.975 -8.207 6.325 1.00 0.00 N ATOM 0 H LYS A 317 18.947 -6.791 3.525 1.00 0.00 H new ATOM 0 HA LYS A 317 19.783 -7.361 6.127 1.00 0.00 H new ATOM 0 HB2 LYS A 317 19.022 -9.223 3.822 1.00 0.00 H new ATOM 0 HB3 LYS A 317 19.140 -9.730 5.495 1.00 0.00 H new ATOM 0 HG2 LYS A 317 17.433 -7.953 6.105 1.00 0.00 H new ATOM 0 HG3 LYS A 317 17.262 -7.579 4.401 1.00 0.00 H new ATOM 0 HD2 LYS A 317 16.661 -10.014 3.977 1.00 0.00 H new ATOM 0 HD3 LYS A 317 16.718 -10.295 5.706 1.00 0.00 H new ATOM 0 HE2 LYS A 317 14.835 -8.407 4.212 1.00 0.00 H new ATOM 0 HE3 LYS A 317 14.392 -9.849 5.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 317 14.079 -8.434 6.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 317 15.770 -8.427 6.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 317 14.993 -7.195 6.086 1.00 0.00 H new ATOM 393 N VAL A 318 21.865 -8.323 3.761 1.00 0.00 N ATOM 394 CA VAL A 318 23.208 -8.852 3.509 1.00 0.00 C ATOM 395 C VAL A 318 24.146 -7.752 3.024 1.00 0.00 C ATOM 396 O VAL A 318 23.782 -6.944 2.171 1.00 0.00 O ATOM 397 CB VAL A 318 23.142 -9.955 2.457 1.00 0.00 C ATOM 398 CG1 VAL A 318 24.528 -10.579 2.275 1.00 0.00 C ATOM 399 CG2 VAL A 318 22.153 -11.029 2.911 1.00 0.00 C ATOM 0 H VAL A 318 21.386 -7.969 2.933 1.00 0.00 H new ATOM 0 HA VAL A 318 23.594 -9.255 4.445 1.00 0.00 H new ATOM 0 HB VAL A 318 22.812 -9.532 1.508 1.00 0.00 H new ATOM 0 HG11 VAL A 318 24.477 -11.366 1.523 1.00 0.00 H new ATOM 0 HG12 VAL A 318 25.232 -9.813 1.951 1.00 0.00 H new ATOM 0 HG13 VAL A 318 24.863 -11.003 3.222 1.00 0.00 H new ATOM 0 HG21 VAL A 318 22.104 -11.819 2.161 1.00 0.00 H new ATOM 0 HG22 VAL A 318 22.484 -11.450 3.860 1.00 0.00 H new ATOM 0 HG23 VAL A 318 21.165 -10.585 3.036 1.00 0.00 H new ATOM 409 N THR A 319 25.358 -7.735 3.575 1.00 0.00 N ATOM 410 CA THR A 319 26.356 -6.737 3.194 1.00 0.00 C ATOM 411 C THR A 319 27.546 -7.409 2.518 1.00 0.00 C ATOM 412 O THR A 319 27.534 -7.507 1.302 1.00 0.00 O ATOM 413 CB THR A 319 26.836 -5.979 4.435 1.00 0.00 C ATOM 414 OG1 THR A 319 27.265 -6.909 5.421 1.00 0.00 O ATOM 415 CG2 THR A 319 25.688 -5.134 4.990 1.00 0.00 C ATOM 416 OXT THR A 319 28.451 -7.822 3.226 1.00 0.00 O ATOM 0 H THR A 319 25.672 -8.398 4.284 1.00 0.00 H new ATOM 0 HA THR A 319 25.898 -6.037 2.495 1.00 0.00 H new ATOM 0 HB THR A 319 27.668 -5.328 4.167 1.00 0.00 H new ATOM 0 HG1 THR A 319 27.871 -7.562 5.013 1.00 0.00 H new ATOM 0 HG21 THR A 319 26.028 -4.594 5.874 1.00 0.00 H new ATOM 0 HG22 THR A 319 25.361 -4.422 4.232 1.00 0.00 H new ATOM 0 HG23 THR A 319 24.856 -5.784 5.260 1.00 0.00 H new TER 424 THR A 319