USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 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+ -118:sc= -1.07 (180deg=-2.88!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc=-0.000299 X(o=-0.0003,f=-0.01) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -2.43 K(o=-2.4,f=-0.56) USER MOD Single : A 15 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.00756) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 1.734 1.263 -2.039 1.00 0.00 C ATOM 4 O LYS A 1 2.613 1.876 -2.643 1.00 0.00 O ATOM 5 CB LYS A 1 1.827 -1.297 -2.019 1.00 0.00 C ATOM 6 CG LYS A 1 0.342 -1.468 -2.344 1.00 0.00 C ATOM 7 CD LYS A 1 -0.048 -2.947 -2.367 1.00 0.00 C ATOM 8 CE LYS A 1 -1.164 -3.204 -3.381 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.238 -4.644 -3.717 1.00 0.00 N ATOM 0 H1 LYS A 1 1.986 0.017 0.802 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.714 0.840 0.038 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.739 -0.857 0.053 1.00 0.00 H new ATOM 0 HA LYS A 1 3.144 0.026 -1.045 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.406 -1.289 -2.942 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.175 -2.147 -1.432 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.259 -0.941 -1.603 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.123 -1.016 -3.311 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.823 -3.553 -2.618 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.376 -3.256 -1.374 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.118 -2.870 -2.973 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.983 -2.622 -4.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.001 -4.801 -4.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.333 -4.952 -4.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.433 -5.192 -2.855 1.00 0.00 H new ATOM 23 N ASN A 2 0.456 1.614 -2.014 1.00 0.00 N ATOM 24 CA ASN A 2 -0.010 2.793 -2.724 1.00 0.00 C ATOM 25 C ASN A 2 0.766 4.018 -2.235 1.00 0.00 C ATOM 26 O ASN A 2 1.764 4.406 -2.839 1.00 0.00 O ATOM 27 CB ASN A 2 -1.497 3.040 -2.463 1.00 0.00 C ATOM 28 CG ASN A 2 -2.362 2.334 -3.508 1.00 0.00 C ATOM 29 OD1 ASN A 2 -2.173 1.171 -3.825 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.319 3.099 -4.025 1.00 0.00 N ATOM 0 H ASN A 2 -0.271 1.103 -1.513 1.00 0.00 H new ATOM 0 HA ASN A 2 0.147 2.629 -3.790 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.759 2.683 -1.467 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.700 4.111 -2.481 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.949 2.720 -4.731 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.423 4.065 -3.715 1.00 0.00 H new ATOM 37 N LEU A 3 0.277 4.592 -1.146 1.00 0.00 N ATOM 38 CA LEU A 3 0.912 5.765 -0.569 1.00 0.00 C ATOM 39 C LEU A 3 1.398 5.434 0.843 1.00 0.00 C ATOM 40 O LEU A 3 1.983 6.281 1.517 1.00 0.00 O ATOM 41 CB LEU A 3 -0.030 6.969 -0.629 1.00 0.00 C ATOM 42 CG LEU A 3 0.358 8.076 -1.611 1.00 0.00 C ATOM 43 CD1 LEU A 3 1.431 8.987 -1.013 1.00 0.00 C ATOM 44 CD2 LEU A 3 0.788 7.490 -2.957 1.00 0.00 C ATOM 0 H LEU A 3 -0.552 4.267 -0.648 1.00 0.00 H new ATOM 0 HA LEU A 3 1.790 6.047 -1.150 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.027 6.613 -0.889 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.097 7.403 0.369 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.522 8.693 -1.796 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.689 9.765 -1.731 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.051 9.447 -0.101 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.319 8.399 -0.780 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.058 8.299 -3.636 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.648 6.836 -2.811 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.035 6.917 -3.384 1.00 0.00 H new ATOM 56 N ARG A 4 1.138 4.200 1.250 1.00 0.00 N ATOM 57 CA ARG A 4 1.542 3.746 2.570 1.00 0.00 C ATOM 58 C ARG A 4 3.066 3.774 2.698 1.00 0.00 C ATOM 59 O ARG A 4 3.612 4.544 3.486 1.00 0.00 O ATOM 60 CB ARG A 4 1.040 2.327 2.842 1.00 0.00 C ATOM 61 CG ARG A 4 -0.483 2.303 2.991 1.00 0.00 C ATOM 62 CD ARG A 4 -0.889 1.911 4.413 1.00 0.00 C ATOM 63 NE ARG A 4 -2.362 1.808 4.508 1.00 0.00 N ATOM 64 CZ ARG A 4 -3.016 1.369 5.593 1.00 0.00 C ATOM 65 NH1 ARG A 4 -2.331 0.989 6.680 1.00 0.00 N ATOM 66 NH2 ARG A 4 -4.355 1.309 5.589 1.00 0.00 N ATOM 0 H ARG A 4 0.652 3.500 0.689 1.00 0.00 H new ATOM 0 HA ARG A 4 1.100 4.422 3.302 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.340 1.669 2.026 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.504 1.941 3.750 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.891 3.285 2.750 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.910 1.597 2.279 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.431 0.959 4.681 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.521 2.652 5.123 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.914 2.088 3.698 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.312 1.034 6.682 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.829 0.655 7.505 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.876 1.597 4.761 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.853 0.975 6.414 1.00 0.00 H new ATOM 80 N ARG A 5 3.709 2.924 1.911 1.00 0.00 N ATOM 81 CA ARG A 5 5.160 2.842 1.926 1.00 0.00 C ATOM 82 C ARG A 5 5.772 4.238 1.800 1.00 0.00 C ATOM 83 O ARG A 5 6.881 4.479 2.276 1.00 0.00 O ATOM 84 CB ARG A 5 5.674 1.962 0.785 1.00 0.00 C ATOM 85 CG ARG A 5 5.090 0.551 0.874 1.00 0.00 C ATOM 86 CD ARG A 5 5.706 -0.366 -0.184 1.00 0.00 C ATOM 87 NE ARG A 5 6.598 -1.355 0.460 1.00 0.00 N ATOM 88 CZ ARG A 5 6.166 -2.417 1.154 1.00 0.00 C ATOM 89 NH1 ARG A 5 4.852 -2.633 1.298 1.00 0.00 N ATOM 90 NH2 ARG A 5 7.049 -3.262 1.704 1.00 0.00 N ATOM 0 H ARG A 5 3.252 2.286 1.259 1.00 0.00 H new ATOM 0 HA ARG A 5 5.457 2.396 2.875 1.00 0.00 H new ATOM 0 HB2 ARG A 5 5.408 2.410 -0.172 1.00 0.00 H new ATOM 0 HB3 ARG A 5 6.762 1.912 0.822 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.273 0.140 1.867 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.009 0.592 0.740 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.918 -0.879 -0.735 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.267 0.225 -0.907 1.00 0.00 H new ATOM 0 HE ARG A 5 7.605 -1.220 0.370 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.180 -1.989 0.880 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.523 -3.441 1.826 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.050 -3.097 1.594 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.720 -4.070 2.232 1.00 0.00 H new ATOM 104 N ILE A 6 5.024 5.122 1.157 1.00 0.00 N ATOM 105 CA ILE A 6 5.479 6.488 0.963 1.00 0.00 C ATOM 106 C ILE A 6 5.581 7.185 2.321 1.00 0.00 C ATOM 107 O ILE A 6 6.622 7.750 2.656 1.00 0.00 O ATOM 108 CB ILE A 6 4.578 7.216 -0.036 1.00 0.00 C ATOM 109 CG1 ILE A 6 4.497 6.453 -1.360 1.00 0.00 C ATOM 110 CG2 ILE A 6 5.036 8.662 -0.236 1.00 0.00 C ATOM 111 CD1 ILE A 6 4.038 7.371 -2.495 1.00 0.00 C ATOM 0 H ILE A 6 4.105 4.919 0.763 1.00 0.00 H new ATOM 0 HA ILE A 6 6.476 6.498 0.524 1.00 0.00 H new ATOM 0 HB ILE A 6 3.570 7.251 0.378 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.473 6.031 -1.601 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.804 5.617 -1.261 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.378 9.156 -0.951 1.00 0.00 H new ATOM 0 HG22 ILE A 6 4.999 9.190 0.717 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.057 8.671 -0.616 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.989 6.804 -3.424 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.052 7.772 -2.262 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.746 8.192 -2.608 1.00 0.00 H new ATOM 123 N ILE A 7 4.487 7.124 3.065 1.00 0.00 N ATOM 124 CA ILE A 7 4.441 7.742 4.379 1.00 0.00 C ATOM 125 C ILE A 7 5.738 7.434 5.129 1.00 0.00 C ATOM 126 O ILE A 7 6.253 8.281 5.859 1.00 0.00 O ATOM 127 CB ILE A 7 3.179 7.311 5.130 1.00 0.00 C ATOM 128 CG1 ILE A 7 2.540 8.497 5.856 1.00 0.00 C ATOM 129 CG2 ILE A 7 3.477 6.150 6.081 1.00 0.00 C ATOM 130 CD1 ILE A 7 3.599 9.333 6.577 1.00 0.00 C ATOM 0 H ILE A 7 3.626 6.656 2.783 1.00 0.00 H new ATOM 0 HA ILE A 7 4.375 8.826 4.288 1.00 0.00 H new ATOM 0 HB ILE A 7 2.453 6.952 4.400 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.005 9.121 5.140 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.805 8.135 6.575 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.564 5.863 6.602 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.852 5.300 5.511 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.228 6.459 6.808 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.119 10.169 7.085 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.116 8.713 7.309 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.318 9.714 5.852 1.00 0.00 H new ATOM 142 N ARG A 8 6.229 6.221 4.924 1.00 0.00 N ATOM 143 CA ARG A 8 7.457 5.791 5.572 1.00 0.00 C ATOM 144 C ARG A 8 8.656 6.037 4.654 1.00 0.00 C ATOM 145 O ARG A 8 9.802 5.994 5.098 1.00 0.00 O ATOM 146 CB ARG A 8 7.397 4.306 5.936 1.00 0.00 C ATOM 147 CG ARG A 8 5.965 3.776 5.840 1.00 0.00 C ATOM 148 CD ARG A 8 5.864 2.363 6.419 1.00 0.00 C ATOM 149 NE ARG A 8 4.952 2.357 7.584 1.00 0.00 N ATOM 150 CZ ARG A 8 4.837 1.336 8.444 1.00 0.00 C ATOM 151 NH1 ARG A 8 5.578 0.232 8.276 1.00 0.00 N ATOM 152 NH2 ARG A 8 3.983 1.419 9.473 1.00 0.00 N ATOM 0 H ARG A 8 5.799 5.522 4.318 1.00 0.00 H new ATOM 0 HA ARG A 8 7.571 6.373 6.487 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.045 3.738 5.268 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.776 4.160 6.948 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.290 4.442 6.377 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.645 3.770 4.798 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.499 1.674 5.657 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.852 2.012 6.718 1.00 0.00 H new ATOM 0 HE ARG A 8 4.374 3.182 7.743 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.229 0.169 7.494 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.491 -0.545 8.931 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.420 2.260 9.602 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.896 0.641 10.127 1.00 0.00 H new ATOM 166 N LYS A 9 8.350 6.288 3.389 1.00 0.00 N ATOM 167 CA LYS A 9 9.388 6.541 2.405 1.00 0.00 C ATOM 168 C LYS A 9 10.061 7.880 2.711 1.00 0.00 C ATOM 169 O LYS A 9 11.232 8.079 2.390 1.00 0.00 O ATOM 170 CB LYS A 9 8.817 6.449 0.988 1.00 0.00 C ATOM 171 CG LYS A 9 9.937 6.373 -0.051 1.00 0.00 C ATOM 172 CD LYS A 9 9.768 5.148 -0.951 1.00 0.00 C ATOM 173 CE LYS A 9 8.801 5.441 -2.100 1.00 0.00 C ATOM 174 NZ LYS A 9 9.316 4.877 -3.368 1.00 0.00 N ATOM 0 H LYS A 9 7.398 6.321 3.024 1.00 0.00 H new ATOM 0 HA LYS A 9 10.162 5.775 2.463 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.179 5.569 0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.189 7.317 0.788 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.936 7.278 -0.659 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.903 6.328 0.453 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.737 4.851 -1.353 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.396 4.309 -0.363 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.822 5.016 -1.877 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.665 6.518 -2.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.648 5.085 -4.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.239 5.302 -3.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.423 3.847 -3.272 1.00 0.00 H new ATOM 188 N ILE A 10 9.292 8.765 3.328 1.00 0.00 N ATOM 189 CA ILE A 10 9.799 10.080 3.681 1.00 0.00 C ATOM 190 C ILE A 10 10.984 9.926 4.636 1.00 0.00 C ATOM 191 O ILE A 10 12.092 10.366 4.332 1.00 0.00 O ATOM 192 CB ILE A 10 8.674 10.957 4.235 1.00 0.00 C ATOM 193 CG1 ILE A 10 7.805 10.176 5.223 1.00 0.00 C ATOM 194 CG2 ILE A 10 7.846 11.567 3.102 1.00 0.00 C ATOM 195 CD1 ILE A 10 7.873 10.794 6.620 1.00 0.00 C ATOM 0 H ILE A 10 8.321 8.597 3.593 1.00 0.00 H new ATOM 0 HA ILE A 10 10.168 10.596 2.795 1.00 0.00 H new ATOM 0 HB ILE A 10 9.125 11.783 4.786 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.772 10.167 4.876 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.137 9.139 5.264 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.053 12.186 3.523 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.489 12.181 2.471 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.405 10.770 2.504 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.247 10.220 7.303 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.904 10.780 6.974 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.517 11.824 6.580 1.00 0.00 H new ATOM 207 N ILE A 11 10.711 9.298 5.771 1.00 0.00 N ATOM 208 CA ILE A 11 11.742 9.080 6.772 1.00 0.00 C ATOM 209 C ILE A 11 12.860 8.228 6.169 1.00 0.00 C ATOM 210 O ILE A 11 13.932 8.097 6.758 1.00 0.00 O ATOM 211 CB ILE A 11 11.135 8.487 8.045 1.00 0.00 C ATOM 212 CG1 ILE A 11 12.021 8.773 9.259 1.00 0.00 C ATOM 213 CG2 ILE A 11 10.859 6.992 7.875 1.00 0.00 C ATOM 214 CD1 ILE A 11 11.254 8.541 10.563 1.00 0.00 C ATOM 0 H ILE A 11 9.791 8.933 6.019 1.00 0.00 H new ATOM 0 HA ILE A 11 12.189 10.028 7.071 1.00 0.00 H new ATOM 0 HB ILE A 11 10.176 8.973 8.225 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.901 8.131 9.231 1.00 0.00 H new ATOM 0 HG13 ILE A 11 12.377 9.803 9.220 1.00 0.00 H new ATOM 0 HG21 ILE A 11 10.428 6.595 8.794 1.00 0.00 H new ATOM 0 HG22 ILE A 11 10.160 6.842 7.052 1.00 0.00 H new ATOM 0 HG23 ILE A 11 11.792 6.472 7.658 1.00 0.00 H new ATOM 0 HD11 ILE A 11 11.906 8.751 11.411 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.388 9.202 10.598 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.921 7.504 10.610 1.00 0.00 H new ATOM 226 N HIS A 12 12.573 7.672 5.001 1.00 0.00 N ATOM 227 CA HIS A 12 13.541 6.836 4.312 1.00 0.00 C ATOM 228 C HIS A 12 14.330 7.683 3.311 1.00 0.00 C ATOM 229 O HIS A 12 15.551 7.790 3.410 1.00 0.00 O ATOM 230 CB HIS A 12 12.855 5.634 3.660 1.00 0.00 C ATOM 231 CG HIS A 12 13.804 4.685 2.968 1.00 0.00 C ATOM 232 ND1 HIS A 12 13.822 3.325 3.220 1.00 0.00 N ATOM 233 CD2 HIS A 12 14.768 4.916 2.030 1.00 0.00 C ATOM 234 CE1 HIS A 12 14.757 2.771 2.462 1.00 0.00 C ATOM 235 NE2 HIS A 12 15.343 3.759 1.726 1.00 0.00 N ATOM 0 H HIS A 12 11.684 7.784 4.514 1.00 0.00 H new ATOM 0 HA HIS A 12 14.252 6.429 5.031 1.00 0.00 H new ATOM 0 HB2 HIS A 12 12.302 5.086 4.423 1.00 0.00 H new ATOM 0 HB3 HIS A 12 12.125 5.995 2.935 1.00 0.00 H new ATOM 0 HD2 HIS A 12 15.020 5.877 1.607 1.00 0.00 H new ATOM 0 HE1 HIS A 12 15.011 1.722 2.432 1.00 0.00 H new ATOM 0 HE2 HIS A 12 16.099 3.630 1.053 1.00 0.00 H new ATOM 244 N ILE A 13 13.599 8.263 2.371 1.00 0.00 N ATOM 245 CA ILE A 13 14.215 9.097 1.353 1.00 0.00 C ATOM 246 C ILE A 13 15.036 10.197 2.029 1.00 0.00 C ATOM 247 O ILE A 13 16.161 10.479 1.618 1.00 0.00 O ATOM 248 CB ILE A 13 13.157 9.628 0.383 1.00 0.00 C ATOM 249 CG1 ILE A 13 12.510 8.485 -0.402 1.00 0.00 C ATOM 250 CG2 ILE A 13 13.747 10.695 -0.541 1.00 0.00 C ATOM 251 CD1 ILE A 13 13.435 7.267 -0.460 1.00 0.00 C ATOM 0 H ILE A 13 12.586 8.172 2.293 1.00 0.00 H new ATOM 0 HA ILE A 13 14.905 8.510 0.746 1.00 0.00 H new ATOM 0 HB ILE A 13 12.369 10.106 0.965 1.00 0.00 H new ATOM 0 HG12 ILE A 13 11.566 8.207 0.066 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.279 8.819 -1.413 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.975 11.056 -1.220 1.00 0.00 H new ATOM 0 HG22 ILE A 13 14.122 11.526 0.056 1.00 0.00 H new ATOM 0 HG23 ILE A 13 14.565 10.264 -1.118 1.00 0.00 H new ATOM 0 HD11 ILE A 13 12.951 6.469 -1.023 1.00 0.00 H new ATOM 0 HD12 ILE A 13 14.369 7.542 -0.950 1.00 0.00 H new ATOM 0 HD13 ILE A 13 13.645 6.921 0.552 1.00 0.00 H new ATOM 263 N ILE A 14 14.442 10.789 3.055 1.00 0.00 N ATOM 264 CA ILE A 14 15.104 11.852 3.792 1.00 0.00 C ATOM 265 C ILE A 14 16.385 11.305 4.425 1.00 0.00 C ATOM 266 O ILE A 14 17.426 11.960 4.392 1.00 0.00 O ATOM 267 CB ILE A 14 14.142 12.485 4.799 1.00 0.00 C ATOM 268 CG1 ILE A 14 12.925 13.085 4.092 1.00 0.00 C ATOM 269 CG2 ILE A 14 14.863 13.514 5.673 1.00 0.00 C ATOM 270 CD1 ILE A 14 11.762 13.272 5.067 1.00 0.00 C ATOM 0 H ILE A 14 13.509 10.553 3.393 1.00 0.00 H new ATOM 0 HA ILE A 14 15.399 12.657 3.119 1.00 0.00 H new ATOM 0 HB ILE A 14 13.775 11.701 5.461 1.00 0.00 H new ATOM 0 HG12 ILE A 14 13.193 14.045 3.651 1.00 0.00 H new ATOM 0 HG13 ILE A 14 12.617 12.434 3.274 1.00 0.00 H new ATOM 0 HG21 ILE A 14 14.157 13.949 6.380 1.00 0.00 H new ATOM 0 HG22 ILE A 14 15.670 13.026 6.220 1.00 0.00 H new ATOM 0 HG23 ILE A 14 15.277 14.301 5.042 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.910 13.700 4.539 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.481 12.306 5.487 1.00 0.00 H new ATOM 0 HD13 ILE A 14 12.065 13.943 5.871 1.00 0.00 H new ATOM 282 N LYS A 15 16.267 10.111 4.987 1.00 0.00 N ATOM 283 CA LYS A 15 17.403 9.469 5.626 1.00 0.00 C ATOM 284 C LYS A 15 18.346 8.922 4.553 1.00 0.00 C ATOM 285 O LYS A 15 19.544 9.196 4.576 1.00 0.00 O ATOM 286 CB LYS A 15 16.929 8.412 6.625 1.00 0.00 C ATOM 287 CG LYS A 15 17.180 8.866 8.065 1.00 0.00 C ATOM 288 CD LYS A 15 18.045 7.852 8.816 1.00 0.00 C ATOM 289 CE LYS A 15 17.274 6.555 9.070 1.00 0.00 C ATOM 290 NZ LYS A 15 17.929 5.420 8.382 1.00 0.00 N ATOM 0 H LYS A 15 15.402 9.571 5.013 1.00 0.00 H new ATOM 0 HA LYS A 15 17.971 10.194 6.209 1.00 0.00 H new ATOM 0 HB2 LYS A 15 15.866 8.221 6.480 1.00 0.00 H new ATOM 0 HB3 LYS A 15 17.450 7.472 6.440 1.00 0.00 H new ATOM 0 HG2 LYS A 15 17.672 9.839 8.063 1.00 0.00 H new ATOM 0 HG3 LYS A 15 16.229 8.991 8.582 1.00 0.00 H new ATOM 0 HD2 LYS A 15 18.944 7.638 8.239 1.00 0.00 H new ATOM 0 HD3 LYS A 15 18.370 8.278 9.765 1.00 0.00 H new ATOM 0 HE2 LYS A 15 17.224 6.359 10.141 1.00 0.00 H new ATOM 0 HE3 LYS A 15 16.248 6.659 8.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 17.465 4.532 8.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 17.850 5.546 7.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 18.933 5.384 8.650 1.00 0.00 H new ATOM 304 N LYS A 16 17.768 8.158 3.637 1.00 0.00 N ATOM 305 CA LYS A 16 18.541 7.569 2.557 1.00 0.00 C ATOM 306 C LYS A 16 19.070 8.682 1.650 1.00 0.00 C ATOM 307 O LYS A 16 20.252 8.700 1.308 1.00 0.00 O ATOM 308 CB LYS A 16 17.714 6.515 1.819 1.00 0.00 C ATOM 309 CG LYS A 16 18.606 5.388 1.293 1.00 0.00 C ATOM 310 CD LYS A 16 19.945 5.935 0.795 1.00 0.00 C ATOM 311 CE LYS A 16 20.667 4.907 -0.078 1.00 0.00 C ATOM 312 NZ LYS A 16 21.988 4.573 0.500 1.00 0.00 N ATOM 0 H LYS A 16 16.773 7.933 3.621 1.00 0.00 H new ATOM 0 HA LYS A 16 19.408 7.040 2.953 1.00 0.00 H new ATOM 0 HB2 LYS A 16 16.960 6.104 2.490 1.00 0.00 H new ATOM 0 HB3 LYS A 16 17.182 6.980 0.989 1.00 0.00 H new ATOM 0 HG2 LYS A 16 18.779 4.657 2.083 1.00 0.00 H new ATOM 0 HG3 LYS A 16 18.098 4.866 0.482 1.00 0.00 H new ATOM 0 HD2 LYS A 16 19.779 6.849 0.225 1.00 0.00 H new ATOM 0 HD3 LYS A 16 20.573 6.200 1.646 1.00 0.00 H new ATOM 0 HE2 LYS A 16 20.062 4.004 -0.163 1.00 0.00 H new ATOM 0 HE3 LYS A 16 20.794 5.302 -1.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 22.465 3.874 -0.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 22.569 5.434 0.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 21.860 4.176 1.453 1.00 0.00 H new ATOM 326 N TYR A 17 18.170 9.583 1.285 1.00 0.00 N ATOM 327 CA TYR A 17 18.532 10.696 0.424 1.00 0.00 C ATOM 328 C TYR A 17 18.765 11.968 1.242 1.00 0.00 C ATOM 329 O TYR A 17 19.901 12.418 1.388 1.00 0.00 O ATOM 330 CB TYR A 17 17.338 10.915 -0.507 1.00 0.00 C ATOM 331 CG TYR A 17 17.679 10.800 -1.994 1.00 0.00 C ATOM 332 CD1 TYR A 17 18.513 11.728 -2.584 1.00 0.00 C ATOM 333 CD2 TYR A 17 17.153 9.769 -2.745 1.00 0.00 C ATOM 334 CE1 TYR A 17 18.835 11.620 -3.983 1.00 0.00 C ATOM 335 CE2 TYR A 17 17.475 9.661 -4.145 1.00 0.00 C ATOM 336 CZ TYR A 17 18.300 10.592 -4.695 1.00 0.00 C ATOM 337 OH TYR A 17 18.603 10.490 -6.017 1.00 0.00 O ATOM 0 H TYR A 17 17.191 9.565 1.570 1.00 0.00 H new ATOM 0 HA TYR A 17 19.451 10.478 -0.119 1.00 0.00 H new ATOM 0 HB2 TYR A 17 16.563 10.187 -0.265 1.00 0.00 H new ATOM 0 HB3 TYR A 17 16.918 11.903 -0.316 1.00 0.00 H new ATOM 0 HD1 TYR A 17 18.924 12.535 -1.996 1.00 0.00 H new ATOM 0 HD2 TYR A 17 16.500 9.043 -2.283 1.00 0.00 H new ATOM 0 HE1 TYR A 17 19.487 12.339 -4.457 1.00 0.00 H new ATOM 0 HE2 TYR A 17 17.070 8.859 -4.744 1.00 0.00 H new ATOM 0 HH TYR A 17 18.151 9.708 -6.397 1.00 0.00 H new ATOM 347 N GLY A 18 17.671 12.513 1.754 1.00 0.00 N ATOM 348 CA GLY A 18 17.742 13.725 2.553 1.00 0.00 C ATOM 349 C GLY A 18 19.063 13.798 3.322 1.00 0.00 C ATOM 350 O GLY A 18 19.759 14.811 3.273 1.00 0.00 O ATOM 0 H GLY A 18 16.731 12.138 1.631 1.00 0.00 H new ATOM 0 HA2 GLY A 18 17.645 14.597 1.907 1.00 0.00 H new ATOM 0 HA3 GLY A 18 16.907 13.753 3.253 1.00 0.00 H new TER 354 GLY A 18