USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 1 LYS N :NH3+ 163:sc= 0 (180deg=-0.288) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0125 K(o=-0.013,f=-3.2) USER MOD Single : A 3 THR OG1 : rot 66:sc= 1.01 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 145:sc= 1.21 (180deg=0.492) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.679 -21.542 4.081 1.00 0.00 N ATOM 2 CA LYS A 1 5.126 -21.569 2.700 1.00 0.00 C ATOM 3 C LYS A 1 4.159 -20.754 1.838 1.00 0.00 C ATOM 4 O LYS A 1 3.117 -21.258 1.423 1.00 0.00 O ATOM 5 CB LYS A 1 5.306 -23.012 2.223 1.00 0.00 C ATOM 6 CG LYS A 1 4.080 -23.861 2.566 1.00 0.00 C ATOM 7 CD LYS A 1 3.833 -24.924 1.495 1.00 0.00 C ATOM 8 CE LYS A 1 2.335 -25.111 1.242 1.00 0.00 C ATOM 9 NZ LYS A 1 1.709 -25.849 2.362 1.00 0.00 N ATOM 0 H1 LYS A 1 5.144 -22.306 4.611 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.924 -20.626 4.507 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.648 -21.675 4.115 1.00 0.00 H new ATOM 0 HA LYS A 1 6.107 -21.102 2.609 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.471 -23.025 1.146 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.193 -23.444 2.687 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.225 -24.341 3.534 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.203 -23.220 2.656 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.328 -24.634 0.568 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.273 -25.870 1.809 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.856 -24.139 1.126 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.183 -25.655 0.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.693 -25.967 2.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.155 -26.784 2.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.838 -25.315 3.245 1.00 0.00 H new ATOM 19 N ASN A 2 4.540 -19.509 1.595 1.00 0.00 N ATOM 20 CA ASN A 2 3.719 -18.619 0.791 1.00 0.00 C ATOM 21 C ASN A 2 4.395 -17.248 0.704 1.00 0.00 C ATOM 22 O ASN A 2 4.766 -16.670 1.723 1.00 0.00 O ATOM 23 CB ASN A 2 2.338 -18.426 1.419 1.00 0.00 C ATOM 24 CG ASN A 2 1.370 -17.779 0.426 1.00 0.00 C ATOM 25 OD1 ASN A 2 1.454 -16.602 0.114 1.00 0.00 O ATOM 26 ND2 ASN A 2 0.449 -18.611 -0.052 1.00 0.00 N ATOM 0 H ASN A 2 5.406 -19.095 1.940 1.00 0.00 H new ATOM 0 HA ASN A 2 3.606 -19.065 -0.197 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.943 -19.389 1.742 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.423 -17.802 2.309 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.243 -18.275 -0.722 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.435 -19.585 0.251 1.00 0.00 H new ATOM 32 N THR A 3 4.534 -16.770 -0.524 1.00 0.00 N ATOM 33 CA THR A 3 5.159 -15.479 -0.758 1.00 0.00 C ATOM 34 C THR A 3 4.224 -14.572 -1.560 1.00 0.00 C ATOM 35 O THR A 3 4.556 -14.160 -2.671 1.00 0.00 O ATOM 36 CB THR A 3 6.505 -15.722 -1.441 1.00 0.00 C ATOM 37 OG1 THR A 3 6.155 -16.167 -2.749 1.00 0.00 O ATOM 38 CG2 THR A 3 7.265 -16.903 -0.836 1.00 0.00 C ATOM 0 H THR A 3 4.225 -17.253 -1.367 1.00 0.00 H new ATOM 0 HA THR A 3 5.345 -14.954 0.179 1.00 0.00 H new ATOM 0 HB THR A 3 7.116 -14.823 -1.368 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.714 -15.439 -3.235 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.213 -17.031 -1.358 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.455 -16.711 0.220 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.669 -17.810 -0.938 1.00 0.00 H new ATOM 46 N ALA A 4 3.074 -14.287 -0.966 1.00 0.00 N ATOM 47 CA ALA A 4 2.089 -13.436 -1.612 1.00 0.00 C ATOM 48 C ALA A 4 2.009 -12.101 -0.870 1.00 0.00 C ATOM 49 O ALA A 4 1.706 -11.070 -1.469 1.00 0.00 O ATOM 50 CB ALA A 4 0.741 -14.159 -1.658 1.00 0.00 C ATOM 0 H ALA A 4 2.803 -14.630 -0.045 1.00 0.00 H new ATOM 0 HA ALA A 4 2.381 -13.224 -2.641 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.002 -13.521 -2.143 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.845 -15.086 -2.221 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.415 -14.386 -0.643 1.00 0.00 H new ATOM 56 N GLY A 5 2.288 -12.162 0.424 1.00 0.00 N ATOM 57 CA GLY A 5 2.253 -10.970 1.254 1.00 0.00 C ATOM 58 C GLY A 5 3.480 -10.092 1.006 1.00 0.00 C ATOM 59 O GLY A 5 3.626 -9.035 1.620 1.00 0.00 O ATOM 0 H GLY A 5 2.539 -13.018 0.918 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.347 -10.402 1.043 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.213 -11.256 2.305 1.00 0.00 H new ATOM 63 N GLU A 6 4.331 -10.560 0.106 1.00 0.00 N ATOM 64 CA GLU A 6 5.542 -9.831 -0.230 1.00 0.00 C ATOM 65 C GLU A 6 5.232 -8.726 -1.243 1.00 0.00 C ATOM 66 O GLU A 6 6.049 -7.834 -1.462 1.00 0.00 O ATOM 67 CB GLU A 6 6.621 -10.775 -0.763 1.00 0.00 C ATOM 68 CG GLU A 6 7.601 -10.031 -1.672 1.00 0.00 C ATOM 69 CD GLU A 6 8.878 -10.847 -1.888 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.876 -12.069 -1.672 1.00 0.00 O ATOM 71 OE2 GLU A 6 9.896 -10.169 -2.296 1.00 0.00 O ATOM 0 H GLU A 6 4.206 -11.436 -0.402 1.00 0.00 H new ATOM 0 HA GLU A 6 5.927 -9.368 0.678 1.00 0.00 H new ATOM 0 HB2 GLU A 6 7.161 -11.223 0.071 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.155 -11.591 -1.316 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.128 -9.828 -2.633 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.852 -9.067 -1.230 1.00 0.00 H new ATOM 77 N MET A 7 4.049 -8.822 -1.831 1.00 0.00 N ATOM 78 CA MET A 7 3.621 -7.842 -2.814 1.00 0.00 C ATOM 79 C MET A 7 2.741 -6.768 -2.171 1.00 0.00 C ATOM 80 O MET A 7 3.207 -5.666 -1.888 1.00 0.00 O ATOM 81 CB MET A 7 2.840 -8.543 -3.928 1.00 0.00 C ATOM 82 CG MET A 7 3.781 -9.056 -5.019 1.00 0.00 C ATOM 83 SD MET A 7 2.840 -9.828 -6.325 1.00 0.00 S ATOM 84 CE MET A 7 4.159 -10.615 -7.234 1.00 0.00 C ATOM 0 H MET A 7 3.374 -9.563 -1.646 1.00 0.00 H new ATOM 0 HA MET A 7 4.507 -7.359 -3.227 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.273 -9.375 -3.511 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.118 -7.851 -4.362 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.368 -8.231 -5.422 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.486 -9.772 -4.596 1.00 0.00 H new ATOM 0 HE1 MET A 7 3.744 -11.147 -8.090 1.00 0.00 H new ATOM 0 HE2 MET A 7 4.862 -9.859 -7.583 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.677 -11.321 -6.585 1.00 0.00 H new ATOM 92 N ALA A 8 1.483 -7.128 -1.959 1.00 0.00 N ATOM 93 CA ALA A 8 0.534 -6.209 -1.354 1.00 0.00 C ATOM 94 C ALA A 8 1.108 -5.683 -0.037 1.00 0.00 C ATOM 95 O ALA A 8 0.840 -4.547 0.351 1.00 0.00 O ATOM 96 CB ALA A 8 -0.810 -6.915 -1.165 1.00 0.00 C ATOM 0 H ALA A 8 1.099 -8.043 -2.195 1.00 0.00 H new ATOM 0 HA ALA A 8 0.363 -5.351 -2.004 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.522 -6.226 -0.711 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.188 -7.242 -2.133 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.678 -7.780 -0.516 1.00 0.00 H new ATOM 102 N GLY A 9 1.886 -6.535 0.615 1.00 0.00 N ATOM 103 CA GLY A 9 2.499 -6.172 1.880 1.00 0.00 C ATOM 104 C GLY A 9 3.470 -5.002 1.703 1.00 0.00 C ATOM 105 O GLY A 9 3.625 -4.177 2.603 1.00 0.00 O ATOM 0 H GLY A 9 2.106 -7.476 0.290 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.725 -5.902 2.599 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.030 -7.031 2.291 1.00 0.00 H new ATOM 109 N ALA A 10 4.098 -4.968 0.536 1.00 0.00 N ATOM 110 CA ALA A 10 5.049 -3.913 0.230 1.00 0.00 C ATOM 111 C ALA A 10 4.322 -2.767 -0.478 1.00 0.00 C ATOM 112 O ALA A 10 4.812 -1.639 -0.503 1.00 0.00 O ATOM 113 CB ALA A 10 6.193 -4.486 -0.611 1.00 0.00 C ATOM 0 H ALA A 10 3.967 -5.653 -0.208 1.00 0.00 H new ATOM 0 HA ALA A 10 5.485 -3.512 1.145 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.907 -3.695 -0.841 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.695 -5.276 -0.053 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.793 -4.895 -1.539 1.00 0.00 H new ATOM 119 N PHE A 11 3.166 -3.097 -1.034 1.00 0.00 N ATOM 120 CA PHE A 11 2.367 -2.109 -1.741 1.00 0.00 C ATOM 121 C PHE A 11 1.687 -1.152 -0.760 1.00 0.00 C ATOM 122 O PHE A 11 1.631 0.053 -1.000 1.00 0.00 O ATOM 123 CB PHE A 11 1.294 -2.874 -2.517 1.00 0.00 C ATOM 124 CG PHE A 11 1.853 -3.874 -3.531 1.00 0.00 C ATOM 125 CD1 PHE A 11 3.193 -3.934 -3.758 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.011 -4.702 -4.205 1.00 0.00 C ATOM 127 CE1 PHE A 11 3.712 -4.863 -4.700 1.00 0.00 C ATOM 128 CE2 PHE A 11 1.530 -5.629 -5.147 1.00 0.00 C ATOM 129 CZ PHE A 11 2.870 -5.690 -5.374 1.00 0.00 C ATOM 0 H PHE A 11 2.763 -4.034 -1.010 1.00 0.00 H new ATOM 0 HA PHE A 11 3.002 -1.519 -2.401 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.659 -3.407 -1.809 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.659 -2.159 -3.040 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.862 -3.276 -3.223 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.053 -4.655 -4.024 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.776 -4.912 -4.880 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.861 -6.286 -5.683 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.265 -6.396 -6.090 1.00 0.00 H new ATOM 138 N VAL A 12 1.185 -1.726 0.324 1.00 0.00 N ATOM 139 CA VAL A 12 0.509 -0.939 1.342 1.00 0.00 C ATOM 140 C VAL A 12 1.306 0.341 1.603 1.00 0.00 C ATOM 141 O VAL A 12 0.725 1.402 1.829 1.00 0.00 O ATOM 142 CB VAL A 12 0.302 -1.781 2.603 1.00 0.00 C ATOM 143 CG1 VAL A 12 -1.010 -2.564 2.529 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.488 -2.719 2.837 1.00 0.00 C ATOM 0 H VAL A 12 1.233 -2.726 0.519 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.482 -0.642 0.999 1.00 0.00 H new ATOM 0 HB VAL A 12 0.240 -1.102 3.453 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.133 -3.154 3.437 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.844 -1.869 2.432 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.989 -3.228 1.665 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.315 -3.306 3.739 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.596 -3.389 1.984 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.399 -2.132 2.955 1.00 0.00 H new ATOM 154 N ALA A 13 2.622 0.200 1.563 1.00 0.00 N ATOM 155 CA ALA A 13 3.504 1.332 1.792 1.00 0.00 C ATOM 156 C ALA A 13 3.450 2.267 0.582 1.00 0.00 C ATOM 157 O ALA A 13 3.081 3.434 0.710 1.00 0.00 O ATOM 158 CB ALA A 13 4.919 0.828 2.076 1.00 0.00 C ATOM 0 H ALA A 13 3.100 -0.681 1.375 1.00 0.00 H new ATOM 0 HA ALA A 13 3.180 1.901 2.664 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.580 1.677 2.248 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.908 0.192 2.961 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.279 0.255 1.222 1.00 0.00 H new ATOM 164 N VAL A 14 3.826 1.721 -0.565 1.00 0.00 N ATOM 165 CA VAL A 14 3.825 2.491 -1.797 1.00 0.00 C ATOM 166 C VAL A 14 2.558 3.347 -1.858 1.00 0.00 C ATOM 167 O VAL A 14 2.549 4.405 -2.485 1.00 0.00 O ATOM 168 CB VAL A 14 3.975 1.557 -2.999 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.835 2.328 -4.313 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.305 0.803 -2.945 1.00 0.00 C ATOM 0 H VAL A 14 4.134 0.754 -0.667 1.00 0.00 H new ATOM 0 HA VAL A 14 4.677 3.170 -1.823 1.00 0.00 H new ATOM 0 HB VAL A 14 3.171 0.822 -2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.946 1.641 -5.152 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.852 2.798 -4.356 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.607 3.096 -4.369 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.386 0.146 -3.811 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.129 1.517 -2.953 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.349 0.208 -2.033 1.00 0.00 H new ATOM 180 N PHE A 15 1.519 2.856 -1.199 1.00 0.00 N ATOM 181 CA PHE A 15 0.249 3.562 -1.170 1.00 0.00 C ATOM 182 C PHE A 15 0.269 4.685 -0.131 1.00 0.00 C ATOM 183 O PHE A 15 0.013 5.843 -0.458 1.00 0.00 O ATOM 184 CB PHE A 15 -0.821 2.541 -0.779 1.00 0.00 C ATOM 185 CG PHE A 15 -1.261 1.629 -1.927 1.00 0.00 C ATOM 186 CD1 PHE A 15 -1.867 2.160 -3.023 1.00 0.00 C ATOM 187 CD2 PHE A 15 -1.045 0.289 -1.851 1.00 0.00 C ATOM 188 CE1 PHE A 15 -2.274 1.314 -4.088 1.00 0.00 C ATOM 189 CE2 PHE A 15 -1.452 -0.557 -2.917 1.00 0.00 C ATOM 190 CZ PHE A 15 -2.058 -0.027 -4.013 1.00 0.00 C ATOM 0 H PHE A 15 1.530 1.978 -0.681 1.00 0.00 H new ATOM 0 HA PHE A 15 0.049 4.008 -2.144 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.440 1.925 0.035 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.692 3.072 -0.396 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.038 3.225 -3.083 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.564 -0.132 -0.980 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.755 1.735 -4.958 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.280 -1.622 -2.857 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.368 -0.670 -4.823 1.00 0.00 H new ATOM 199 N LEU A 16 0.577 4.303 1.100 1.00 0.00 N ATOM 200 CA LEU A 16 0.634 5.264 2.189 1.00 0.00 C ATOM 201 C LEU A 16 1.711 6.307 1.887 1.00 0.00 C ATOM 202 O LEU A 16 1.504 7.500 2.108 1.00 0.00 O ATOM 203 CB LEU A 16 0.830 4.547 3.527 1.00 0.00 C ATOM 204 CG LEU A 16 1.710 5.267 4.550 1.00 0.00 C ATOM 205 CD1 LEU A 16 0.967 6.451 5.175 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.229 4.292 5.610 1.00 0.00 C ATOM 0 H LEU A 16 0.790 3.342 1.367 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.312 5.798 2.276 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.150 4.379 3.974 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.263 3.566 3.331 1.00 0.00 H new ATOM 0 HG LEU A 16 2.579 5.670 4.030 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.615 6.946 5.899 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.688 7.159 4.394 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.069 6.093 5.678 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.852 4.830 6.325 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.386 3.839 6.132 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.819 3.512 5.129 1.00 0.00 H new ATOM 217 N LEU A 17 2.837 5.821 1.385 1.00 0.00 N ATOM 218 CA LEU A 17 3.946 6.697 1.051 1.00 0.00 C ATOM 219 C LEU A 17 3.583 7.527 -0.182 1.00 0.00 C ATOM 220 O LEU A 17 4.151 8.594 -0.407 1.00 0.00 O ATOM 221 CB LEU A 17 5.237 5.891 0.890 1.00 0.00 C ATOM 222 CG LEU A 17 5.929 5.996 -0.470 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.593 7.363 -0.642 1.00 0.00 C ATOM 224 CD2 LEU A 17 6.919 4.848 -0.672 1.00 0.00 C ATOM 0 H LEU A 17 3.005 4.832 1.202 1.00 0.00 H new ATOM 0 HA LEU A 17 4.134 7.398 1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.940 6.212 1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.013 4.842 1.081 1.00 0.00 H new ATOM 0 HG LEU A 17 5.170 5.906 -1.247 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.078 7.412 -1.617 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.838 8.146 -0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.337 7.507 0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.397 4.947 -1.647 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.678 4.881 0.109 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.388 3.897 -0.623 1.00 0.00 H new ATOM 235 N ALA A 18 2.636 7.004 -0.949 1.00 0.00 N ATOM 236 CA ALA A 18 2.189 7.683 -2.153 1.00 0.00 C ATOM 237 C ALA A 18 1.316 8.878 -1.765 1.00 0.00 C ATOM 238 O ALA A 18 1.320 9.902 -2.448 1.00 0.00 O ATOM 239 CB ALA A 18 1.452 6.690 -3.055 1.00 0.00 C ATOM 0 H ALA A 18 2.167 6.118 -0.759 1.00 0.00 H new ATOM 0 HA ALA A 18 3.040 8.066 -2.717 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.116 7.199 -3.959 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.124 5.876 -3.326 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.590 6.287 -2.524 1.00 0.00 H new ATOM 245 N MET A 19 0.588 8.709 -0.671 1.00 0.00 N ATOM 246 CA MET A 19 -0.287 9.761 -0.186 1.00 0.00 C ATOM 247 C MET A 19 0.496 11.048 0.081 1.00 0.00 C ATOM 248 O MET A 19 -0.067 12.141 0.046 1.00 0.00 O ATOM 249 CB MET A 19 -0.970 9.302 1.105 1.00 0.00 C ATOM 250 CG MET A 19 -2.483 9.183 0.913 1.00 0.00 C ATOM 251 SD MET A 19 -3.312 10.526 1.747 1.00 0.00 S ATOM 252 CE MET A 19 -4.985 10.252 1.188 1.00 0.00 C ATOM 0 H MET A 19 0.587 7.859 -0.107 1.00 0.00 H new ATOM 0 HA MET A 19 -1.035 9.966 -0.951 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.562 8.339 1.414 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.756 10.010 1.905 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.725 9.199 -0.150 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.834 8.229 1.306 1.00 0.00 H new ATOM 0 HE1 MET A 19 -5.641 11.009 1.618 1.00 0.00 H new ATOM 0 HE2 MET A 19 -5.020 10.317 0.101 1.00 0.00 H new ATOM 0 HE3 MET A 19 -5.317 9.263 1.504 1.00 0.00 H new ATOM 260 N PHE A 20 1.784 10.875 0.342 1.00 0.00 N ATOM 261 CA PHE A 20 2.651 12.009 0.614 1.00 0.00 C ATOM 262 C PHE A 20 2.835 12.872 -0.636 1.00 0.00 C ATOM 263 O PHE A 20 2.965 14.091 -0.540 1.00 0.00 O ATOM 264 CB PHE A 20 4.009 11.443 1.034 1.00 0.00 C ATOM 265 CG PHE A 20 4.039 10.890 2.460 1.00 0.00 C ATOM 266 CD1 PHE A 20 3.457 9.694 2.738 1.00 0.00 C ATOM 267 CD2 PHE A 20 4.650 11.597 3.449 1.00 0.00 C ATOM 268 CE1 PHE A 20 3.485 9.182 4.062 1.00 0.00 C ATOM 269 CE2 PHE A 20 4.678 11.084 4.773 1.00 0.00 C ATOM 270 CZ PHE A 20 4.095 9.888 5.052 1.00 0.00 C ATOM 0 H PHE A 20 2.248 9.967 0.371 1.00 0.00 H new ATOM 0 HA PHE A 20 2.213 12.634 1.392 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.290 10.649 0.342 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.761 12.226 0.943 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.973 9.133 1.952 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.113 12.547 3.227 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.022 8.232 4.283 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.163 11.644 5.559 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.116 9.499 6.059 1.00 0.00 H new ATOM 279 N TYR A 21 2.839 12.204 -1.781 1.00 0.00 N ATOM 280 CA TYR A 21 3.006 12.894 -3.049 1.00 0.00 C ATOM 281 C TYR A 21 2.274 14.238 -3.041 1.00 0.00 C ATOM 282 O TYR A 21 2.906 15.293 -3.096 1.00 0.00 O ATOM 283 CB TYR A 21 2.373 11.989 -4.108 1.00 0.00 C ATOM 284 CG TYR A 21 3.208 10.753 -4.449 1.00 0.00 C ATOM 285 CD1 TYR A 21 4.581 10.852 -4.541 1.00 0.00 C ATOM 286 CD2 TYR A 21 2.587 9.539 -4.663 1.00 0.00 C ATOM 287 CE1 TYR A 21 5.366 9.688 -4.862 1.00 0.00 C ATOM 288 CE2 TYR A 21 3.372 8.376 -4.984 1.00 0.00 C ATOM 289 CZ TYR A 21 4.723 8.507 -5.068 1.00 0.00 C ATOM 290 OH TYR A 21 5.465 7.409 -5.371 1.00 0.00 O ATOM 0 H TYR A 21 2.729 11.193 -1.857 1.00 0.00 H new ATOM 0 HA TYR A 21 4.060 13.091 -3.243 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.392 11.667 -3.757 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.212 12.568 -5.017 1.00 0.00 H new ATOM 0 HD1 TYR A 21 5.067 11.802 -4.372 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.512 9.462 -4.590 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.441 9.751 -4.938 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.899 7.420 -5.154 1.00 0.00 H new ATOM 0 HH TYR A 21 4.873 6.637 -5.490 1.00 0.00 H new ATOM 299 N GLU A 22 0.953 14.157 -2.972 1.00 0.00 N ATOM 300 CA GLU A 22 0.130 15.354 -2.957 1.00 0.00 C ATOM 301 C GLU A 22 -1.058 15.169 -2.010 1.00 0.00 C ATOM 302 O GLU A 22 -2.016 15.937 -2.054 1.00 0.00 O ATOM 303 CB GLU A 22 -0.344 15.711 -4.367 1.00 0.00 C ATOM 304 CG GLU A 22 0.698 16.563 -5.095 1.00 0.00 C ATOM 305 CD GLU A 22 0.437 18.055 -4.876 1.00 0.00 C ATOM 306 OE1 GLU A 22 -0.181 18.708 -5.730 1.00 0.00 O ATOM 307 OE2 GLU A 22 0.901 18.533 -3.771 1.00 0.00 O ATOM 0 H GLU A 22 0.433 13.281 -2.926 1.00 0.00 H new ATOM 0 HA GLU A 22 0.736 16.183 -2.592 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.533 14.799 -4.933 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.288 16.253 -4.311 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.696 16.308 -4.737 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.675 16.339 -6.161 1.00 0.00 H new ATOM 313 N GLY A 23 -0.955 14.143 -1.176 1.00 0.00 N ATOM 314 CA GLY A 23 -2.008 13.847 -0.221 1.00 0.00 C ATOM 315 C GLY A 23 -1.647 14.366 1.172 1.00 0.00 C ATOM 316 O GLY A 23 -1.774 13.644 2.160 1.00 0.00 O ATOM 0 H GLY A 23 -0.158 13.507 -1.143 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.942 14.302 -0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.175 12.771 -0.180 1.00 0.00 H new ATOM 320 N LEU A 24 -1.203 15.614 1.207 1.00 0.00 N ATOM 321 CA LEU A 24 -0.822 16.238 2.462 1.00 0.00 C ATOM 322 C LEU A 24 -2.082 16.617 3.242 1.00 0.00 C ATOM 323 O LEU A 24 -2.324 16.098 4.331 1.00 0.00 O ATOM 324 CB LEU A 24 0.122 17.415 2.212 1.00 0.00 C ATOM 325 CG LEU A 24 1.569 17.053 1.870 1.00 0.00 C ATOM 326 CD1 LEU A 24 1.790 17.044 0.356 1.00 0.00 C ATOM 327 CD2 LEU A 24 2.551 17.982 2.587 1.00 0.00 C ATOM 0 H LEU A 24 -1.099 16.210 0.386 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.262 15.536 3.080 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.284 18.014 1.397 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.127 18.047 3.100 1.00 0.00 H new ATOM 0 HG LEU A 24 1.761 16.042 2.229 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.826 16.784 0.141 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.129 16.310 -0.104 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.573 18.032 -0.049 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.572 17.703 2.327 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.367 19.012 2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.414 17.894 3.665 1.00 0.00 H new ATOM 338 N LYS A 25 -2.855 17.519 2.653 1.00 0.00 N ATOM 339 CA LYS A 25 -4.085 17.973 3.279 1.00 0.00 C ATOM 340 C LYS A 25 -5.086 16.817 3.326 1.00 0.00 C ATOM 341 O LYS A 25 -6.294 17.040 3.372 1.00 0.00 O ATOM 342 CB LYS A 25 -4.618 19.220 2.570 1.00 0.00 C ATOM 343 CG LYS A 25 -4.931 18.924 1.102 1.00 0.00 C ATOM 344 CD LYS A 25 -3.895 19.573 0.179 1.00 0.00 C ATOM 345 CE LYS A 25 -3.505 18.626 -0.958 1.00 0.00 C ATOM 346 NZ LYS A 25 -2.033 18.507 -1.051 1.00 0.00 N ATOM 0 H LYS A 25 -2.653 17.947 1.749 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.899 18.275 4.310 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.518 19.572 3.074 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.882 20.022 2.634 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.944 17.846 0.939 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.926 19.296 0.856 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.299 20.497 -0.235 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.009 19.842 0.753 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.945 17.643 -0.788 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.906 18.996 -1.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.780 17.539 -1.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.674 19.179 -1.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.608 18.719 -0.126 1.00 0.00 H new TER 356 LYS A 25