USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0032) USER MOD Single : A 8 SER OG : rot -57:sc= 0.048 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.258 K(o=-0.26,f=-2.2) USER MOD Single : A 14 HIS : no HE2:sc= -1.61 K(o=-1.6,f=-4.9!) USER MOD Single : A 15 GLN : amide:sc= -0.791 K(o=-0.79,f=-0.15) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.654 X(o=-0.65,f=-0.21) USER MOD Single : A 28 LYS NZ :NH3+ -167:sc= -2.68 (180deg=-2.87) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -25.110 7.187 -9.330 1.00 0.00 N ATOM 2 CA ASP A 1 -24.529 7.139 -10.701 1.00 0.00 C ATOM 3 C ASP A 1 -23.078 6.652 -10.622 1.00 0.00 C ATOM 4 O ASP A 1 -22.750 5.582 -11.097 1.00 0.00 O ATOM 5 CB ASP A 1 -24.590 8.553 -11.336 1.00 0.00 C ATOM 6 CG ASP A 1 -23.829 8.567 -12.677 1.00 0.00 C ATOM 7 OD1 ASP A 1 -24.437 8.159 -13.653 1.00 0.00 O ATOM 8 OD2 ASP A 1 -22.682 8.983 -12.646 1.00 0.00 O ATOM 0 H1 ASP A 1 -26.095 7.517 -9.382 1.00 0.00 H new ATOM 0 H2 ASP A 1 -25.085 6.236 -8.909 1.00 0.00 H new ATOM 0 H3 ASP A 1 -24.556 7.841 -8.741 1.00 0.00 H new ATOM 0 HA ASP A 1 -25.100 6.448 -11.322 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -25.628 8.844 -11.496 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -24.155 9.285 -10.655 1.00 0.00 H new ATOM 15 N ALA A 2 -22.260 7.472 -10.018 1.00 0.00 N ATOM 16 CA ALA A 2 -20.808 7.151 -9.855 1.00 0.00 C ATOM 17 C ALA A 2 -20.259 7.874 -8.619 1.00 0.00 C ATOM 18 O ALA A 2 -19.482 8.805 -8.728 1.00 0.00 O ATOM 19 CB ALA A 2 -20.056 7.603 -11.122 1.00 0.00 C ATOM 0 H ALA A 2 -22.541 8.369 -9.622 1.00 0.00 H new ATOM 0 HA ALA A 2 -20.671 6.078 -9.718 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -18.995 7.375 -11.016 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -20.456 7.078 -11.989 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -20.184 8.677 -11.258 1.00 0.00 H new ATOM 25 N GLU A 3 -20.686 7.414 -7.468 1.00 0.00 N ATOM 26 CA GLU A 3 -20.224 8.031 -6.188 1.00 0.00 C ATOM 27 C GLU A 3 -18.777 7.601 -5.892 1.00 0.00 C ATOM 28 O GLU A 3 -18.515 6.710 -5.107 1.00 0.00 O ATOM 29 CB GLU A 3 -21.183 7.585 -5.047 1.00 0.00 C ATOM 30 CG GLU A 3 -21.174 8.631 -3.900 1.00 0.00 C ATOM 31 CD GLU A 3 -19.748 8.809 -3.337 1.00 0.00 C ATOM 32 OE1 GLU A 3 -19.378 7.978 -2.523 1.00 0.00 O ATOM 33 OE2 GLU A 3 -19.105 9.763 -3.751 1.00 0.00 O ATOM 0 H GLU A 3 -21.336 6.636 -7.361 1.00 0.00 H new ATOM 0 HA GLU A 3 -20.241 9.118 -6.265 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -22.195 7.470 -5.436 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -20.876 6.612 -4.664 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -21.547 9.586 -4.269 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -21.847 8.312 -3.105 1.00 0.00 H new ATOM 40 N PHE A 4 -17.882 8.279 -6.560 1.00 0.00 N ATOM 41 CA PHE A 4 -16.415 8.027 -6.422 1.00 0.00 C ATOM 42 C PHE A 4 -15.696 9.353 -6.645 1.00 0.00 C ATOM 43 O PHE A 4 -14.569 9.377 -7.098 1.00 0.00 O ATOM 44 CB PHE A 4 -15.957 6.989 -7.481 1.00 0.00 C ATOM 45 CG PHE A 4 -16.831 5.728 -7.402 1.00 0.00 C ATOM 46 CD1 PHE A 4 -16.610 4.779 -6.421 1.00 0.00 C ATOM 47 CD2 PHE A 4 -17.855 5.532 -8.311 1.00 0.00 C ATOM 48 CE1 PHE A 4 -17.403 3.651 -6.352 1.00 0.00 C ATOM 49 CE2 PHE A 4 -18.647 4.406 -8.241 1.00 0.00 C ATOM 50 CZ PHE A 4 -18.421 3.464 -7.260 1.00 0.00 C ATOM 0 H PHE A 4 -18.115 9.023 -7.218 1.00 0.00 H new ATOM 0 HA PHE A 4 -16.184 7.630 -5.433 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -16.022 7.424 -8.479 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -14.912 6.727 -7.315 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.813 4.921 -5.706 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -18.035 6.267 -9.082 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -17.224 2.913 -5.584 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -19.445 4.262 -8.955 1.00 0.00 H new ATOM 0 HZ PHE A 4 -19.041 2.581 -7.204 1.00 0.00 H new ATOM 60 N ARG A 5 -16.396 10.411 -6.304 1.00 0.00 N ATOM 61 CA ARG A 5 -15.901 11.822 -6.436 1.00 0.00 C ATOM 62 C ARG A 5 -15.126 12.036 -7.749 1.00 0.00 C ATOM 63 O ARG A 5 -14.157 12.769 -7.832 1.00 0.00 O ATOM 64 CB ARG A 5 -15.015 12.167 -5.185 1.00 0.00 C ATOM 65 CG ARG A 5 -13.704 11.352 -5.088 1.00 0.00 C ATOM 66 CD ARG A 5 -13.859 10.221 -4.036 1.00 0.00 C ATOM 67 NE ARG A 5 -12.497 9.773 -3.603 1.00 0.00 N ATOM 68 CZ ARG A 5 -11.793 8.912 -4.298 1.00 0.00 C ATOM 69 NH1 ARG A 5 -12.261 8.408 -5.409 1.00 0.00 N ATOM 70 NH2 ARG A 5 -10.616 8.579 -3.843 1.00 0.00 N ATOM 0 H ARG A 5 -17.339 10.348 -5.920 1.00 0.00 H new ATOM 0 HA ARG A 5 -16.757 12.496 -6.472 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.768 13.228 -5.211 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -15.601 11.998 -4.282 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.459 10.925 -6.060 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.878 12.007 -4.811 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.429 10.579 -3.178 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.414 9.384 -4.461 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.104 10.150 -2.740 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.184 8.683 -5.745 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.703 7.739 -5.940 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.272 8.986 -2.973 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.040 7.912 -4.357 1.00 0.00 H new ATOM 84 N HIS A 6 -15.635 11.335 -8.731 1.00 0.00 N ATOM 85 CA HIS A 6 -15.108 11.334 -10.134 1.00 0.00 C ATOM 86 C HIS A 6 -13.793 10.549 -10.236 1.00 0.00 C ATOM 87 O HIS A 6 -12.798 11.027 -10.748 1.00 0.00 O ATOM 88 CB HIS A 6 -14.909 12.811 -10.602 1.00 0.00 C ATOM 89 CG HIS A 6 -14.964 12.857 -12.131 1.00 0.00 C ATOM 90 ND1 HIS A 6 -16.047 12.798 -12.836 1.00 0.00 N ATOM 91 CD2 HIS A 6 -13.952 12.961 -13.069 1.00 0.00 C ATOM 92 CE1 HIS A 6 -15.752 12.858 -14.095 1.00 0.00 C ATOM 93 NE2 HIS A 6 -14.459 12.961 -14.285 1.00 0.00 N ATOM 0 H HIS A 6 -16.444 10.726 -8.608 1.00 0.00 H new ATOM 0 HA HIS A 6 -15.829 10.838 -10.784 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -15.684 13.449 -10.177 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -13.952 13.193 -10.247 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -12.899 13.032 -12.838 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -16.481 12.827 -14.891 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -13.959 13.026 -15.172 1.00 0.00 H new ATOM 101 N ASP A 7 -13.856 9.342 -9.727 1.00 0.00 N ATOM 102 CA ASP A 7 -12.681 8.416 -9.726 1.00 0.00 C ATOM 103 C ASP A 7 -11.466 9.123 -9.112 1.00 0.00 C ATOM 104 O ASP A 7 -10.396 9.178 -9.684 1.00 0.00 O ATOM 105 CB ASP A 7 -12.395 7.975 -11.200 1.00 0.00 C ATOM 106 CG ASP A 7 -11.549 6.681 -11.277 1.00 0.00 C ATOM 107 OD1 ASP A 7 -10.880 6.354 -10.309 1.00 0.00 O ATOM 108 OD2 ASP A 7 -11.621 6.078 -12.335 1.00 0.00 O ATOM 0 H ASP A 7 -14.696 8.951 -9.301 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.891 7.531 -9.125 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -13.341 7.819 -11.719 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.874 8.778 -11.722 1.00 0.00 H new ATOM 113 N SER A 8 -11.709 9.649 -7.938 1.00 0.00 N ATOM 114 CA SER A 8 -10.661 10.386 -7.164 1.00 0.00 C ATOM 115 C SER A 8 -10.208 11.621 -7.958 1.00 0.00 C ATOM 116 O SER A 8 -9.079 12.062 -7.857 1.00 0.00 O ATOM 117 CB SER A 8 -9.466 9.427 -6.900 1.00 0.00 C ATOM 118 OG SER A 8 -8.823 9.984 -5.763 1.00 0.00 O ATOM 0 H SER A 8 -12.614 9.597 -7.471 1.00 0.00 H new ATOM 0 HA SER A 8 -11.063 10.724 -6.209 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.806 8.409 -6.708 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.794 9.382 -7.757 1.00 0.00 H new ATOM 0 HG SER A 8 -8.569 10.911 -5.952 1.00 0.00 H new ATOM 124 N GLY A 9 -11.132 12.138 -8.730 1.00 0.00 N ATOM 125 CA GLY A 9 -10.861 13.343 -9.573 1.00 0.00 C ATOM 126 C GLY A 9 -10.250 12.941 -10.921 1.00 0.00 C ATOM 127 O GLY A 9 -10.558 13.528 -11.940 1.00 0.00 O ATOM 0 H GLY A 9 -12.079 11.769 -8.812 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.788 13.892 -9.739 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.182 14.015 -9.047 1.00 0.00 H new ATOM 131 N TYR A 10 -9.399 11.945 -10.879 1.00 0.00 N ATOM 132 CA TYR A 10 -8.722 11.440 -12.110 1.00 0.00 C ATOM 133 C TYR A 10 -8.120 10.053 -11.825 1.00 0.00 C ATOM 134 O TYR A 10 -7.990 9.654 -10.684 1.00 0.00 O ATOM 135 CB TYR A 10 -7.618 12.474 -12.528 1.00 0.00 C ATOM 136 CG TYR A 10 -6.221 12.096 -11.999 1.00 0.00 C ATOM 137 CD1 TYR A 10 -5.976 12.015 -10.641 1.00 0.00 C ATOM 138 CD2 TYR A 10 -5.192 11.829 -12.881 1.00 0.00 C ATOM 139 CE1 TYR A 10 -4.724 11.673 -10.176 1.00 0.00 C ATOM 140 CE2 TYR A 10 -3.941 11.487 -12.415 1.00 0.00 C ATOM 141 CZ TYR A 10 -3.698 11.406 -11.059 1.00 0.00 C ATOM 142 OH TYR A 10 -2.446 11.063 -10.594 1.00 0.00 O ATOM 0 H TYR A 10 -9.141 11.452 -10.024 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.431 11.334 -12.931 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.584 12.544 -13.615 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.889 13.461 -12.153 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.771 12.221 -9.939 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.369 11.889 -13.945 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.545 11.614 -9.113 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.145 11.281 -13.116 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.846 10.908 -11.353 1.00 0.00 H new ATOM 152 N GLU A 11 -7.764 9.366 -12.879 1.00 0.00 N ATOM 153 CA GLU A 11 -7.171 8.004 -12.753 1.00 0.00 C ATOM 154 C GLU A 11 -6.671 7.636 -14.140 1.00 0.00 C ATOM 155 O GLU A 11 -7.427 7.310 -15.035 1.00 0.00 O ATOM 156 CB GLU A 11 -8.254 7.005 -12.279 1.00 0.00 C ATOM 157 CG GLU A 11 -7.646 5.589 -12.181 1.00 0.00 C ATOM 158 CD GLU A 11 -8.674 4.641 -11.548 1.00 0.00 C ATOM 159 OE1 GLU A 11 -9.473 4.115 -12.307 1.00 0.00 O ATOM 160 OE2 GLU A 11 -8.608 4.495 -10.338 1.00 0.00 O ATOM 0 H GLU A 11 -7.862 9.699 -13.838 1.00 0.00 H new ATOM 0 HA GLU A 11 -6.361 7.977 -12.024 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -8.646 7.311 -11.309 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.092 7.004 -12.976 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.365 5.231 -13.172 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.736 5.612 -11.581 1.00 0.00 H new ATOM 167 N VAL A 12 -5.377 7.716 -14.242 1.00 0.00 N ATOM 168 CA VAL A 12 -4.668 7.403 -15.509 1.00 0.00 C ATOM 169 C VAL A 12 -4.985 5.971 -15.960 1.00 0.00 C ATOM 170 O VAL A 12 -5.452 5.744 -17.060 1.00 0.00 O ATOM 171 CB VAL A 12 -3.182 7.596 -15.239 1.00 0.00 C ATOM 172 CG1 VAL A 12 -2.375 7.381 -16.533 1.00 0.00 C ATOM 173 CG2 VAL A 12 -2.936 9.021 -14.695 1.00 0.00 C ATOM 0 H VAL A 12 -4.764 7.994 -13.476 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.989 8.058 -16.319 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.856 6.866 -14.498 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.314 7.522 -16.328 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.542 6.369 -16.902 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.697 8.100 -17.286 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.872 9.158 -14.502 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.269 9.754 -15.430 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.493 9.158 -13.768 1.00 0.00 H new ATOM 183 N HIS A 13 -4.710 5.064 -15.062 1.00 0.00 N ATOM 184 CA HIS A 13 -4.938 3.607 -15.287 1.00 0.00 C ATOM 185 C HIS A 13 -4.511 2.876 -14.006 1.00 0.00 C ATOM 186 O HIS A 13 -5.302 2.196 -13.382 1.00 0.00 O ATOM 187 CB HIS A 13 -4.085 3.127 -16.499 1.00 0.00 C ATOM 188 CG HIS A 13 -4.006 1.595 -16.529 1.00 0.00 C ATOM 189 ND1 HIS A 13 -3.159 0.888 -15.858 1.00 0.00 N ATOM 190 CD2 HIS A 13 -4.758 0.662 -17.221 1.00 0.00 C ATOM 191 CE1 HIS A 13 -3.352 -0.370 -16.098 1.00 0.00 C ATOM 192 NE2 HIS A 13 -4.337 -0.556 -16.941 1.00 0.00 N ATOM 0 H HIS A 13 -4.321 5.283 -14.145 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.985 3.401 -15.509 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.524 3.492 -17.427 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.081 3.547 -16.434 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.571 0.897 -17.892 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -2.772 -1.167 -15.657 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -4.696 -1.441 -17.299 1.00 0.00 H new ATOM 200 N HIS A 14 -3.258 3.058 -13.670 1.00 0.00 N ATOM 201 CA HIS A 14 -2.660 2.428 -12.456 1.00 0.00 C ATOM 202 C HIS A 14 -1.269 3.034 -12.233 1.00 0.00 C ATOM 203 O HIS A 14 -1.190 4.201 -11.900 1.00 0.00 O ATOM 204 CB HIS A 14 -2.594 0.888 -12.684 1.00 0.00 C ATOM 205 CG HIS A 14 -2.161 0.214 -11.380 1.00 0.00 C ATOM 206 ND1 HIS A 14 -2.822 0.244 -10.272 1.00 0.00 N ATOM 207 CD2 HIS A 14 -1.037 -0.534 -11.090 1.00 0.00 C ATOM 208 CE1 HIS A 14 -2.182 -0.422 -9.365 1.00 0.00 C ATOM 209 NE2 HIS A 14 -1.065 -0.923 -9.832 1.00 0.00 N ATOM 0 H HIS A 14 -2.608 3.634 -14.204 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.260 2.615 -11.566 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.567 0.511 -12.998 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.889 0.655 -13.482 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -3.713 0.720 -10.132 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.250 -0.766 -11.792 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.526 -0.549 -8.349 1.00 0.00 H new ATOM 217 N GLN A 15 -0.225 2.257 -12.416 1.00 0.00 N ATOM 218 CA GLN A 15 1.173 2.753 -12.219 1.00 0.00 C ATOM 219 C GLN A 15 1.280 3.481 -10.877 1.00 0.00 C ATOM 220 O GLN A 15 1.788 4.576 -10.732 1.00 0.00 O ATOM 221 CB GLN A 15 1.511 3.681 -13.411 1.00 0.00 C ATOM 222 CG GLN A 15 1.988 2.814 -14.591 1.00 0.00 C ATOM 223 CD GLN A 15 3.437 2.360 -14.349 1.00 0.00 C ATOM 224 OE1 GLN A 15 4.381 3.069 -14.638 1.00 0.00 O ATOM 225 NE2 GLN A 15 3.656 1.188 -13.819 1.00 0.00 N ATOM 0 H GLN A 15 -0.287 1.279 -12.700 1.00 0.00 H new ATOM 0 HA GLN A 15 1.888 1.930 -12.192 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.634 4.261 -13.699 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.286 4.393 -13.128 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.339 1.946 -14.702 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.925 3.381 -15.520 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.871 0.585 -13.573 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.612 0.875 -13.651 1.00 0.00 H new ATOM 234 N PHE A 16 0.747 2.765 -9.934 1.00 0.00 N ATOM 235 CA PHE A 16 0.687 3.177 -8.513 1.00 0.00 C ATOM 236 C PHE A 16 0.945 1.820 -7.884 1.00 0.00 C ATOM 237 O PHE A 16 0.158 0.916 -8.077 1.00 0.00 O ATOM 238 CB PHE A 16 -0.719 3.721 -8.218 1.00 0.00 C ATOM 239 CG PHE A 16 -1.001 3.734 -6.704 1.00 0.00 C ATOM 240 CD1 PHE A 16 -0.137 4.368 -5.827 1.00 0.00 C ATOM 241 CD2 PHE A 16 -2.126 3.107 -6.201 1.00 0.00 C ATOM 242 CE1 PHE A 16 -0.396 4.374 -4.473 1.00 0.00 C ATOM 243 CE2 PHE A 16 -2.385 3.113 -4.845 1.00 0.00 C ATOM 244 CZ PHE A 16 -1.519 3.747 -3.981 1.00 0.00 C ATOM 0 H PHE A 16 0.325 1.853 -10.107 1.00 0.00 H new ATOM 0 HA PHE A 16 1.363 3.962 -8.174 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.813 4.731 -8.617 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.464 3.107 -8.725 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.746 4.861 -6.206 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -2.808 2.609 -6.874 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.283 4.872 -3.797 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -3.266 2.621 -4.461 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.721 3.752 -2.920 1.00 0.00 H new ATOM 254 N LEU A 17 2.040 1.728 -7.171 1.00 0.00 N ATOM 255 CA LEU A 17 2.479 0.470 -6.476 1.00 0.00 C ATOM 256 C LEU A 17 3.271 -0.345 -7.512 1.00 0.00 C ATOM 257 O LEU A 17 4.143 -1.117 -7.164 1.00 0.00 O ATOM 258 CB LEU A 17 1.285 -0.418 -5.987 1.00 0.00 C ATOM 259 CG LEU A 17 0.252 0.419 -5.167 1.00 0.00 C ATOM 260 CD1 LEU A 17 -1.188 -0.035 -5.523 1.00 0.00 C ATOM 261 CD2 LEU A 17 0.489 0.217 -3.662 1.00 0.00 C ATOM 0 H LEU A 17 2.680 2.511 -7.035 1.00 0.00 H new ATOM 0 HA LEU A 17 3.056 0.748 -5.594 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.790 -0.870 -6.846 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.664 -1.234 -5.372 1.00 0.00 H new ATOM 0 HG LEU A 17 0.376 1.473 -5.414 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.906 0.551 -4.949 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.364 0.116 -6.588 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.306 -1.091 -5.282 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.235 0.804 -3.098 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.373 -0.838 -3.414 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.498 0.542 -3.406 1.00 0.00 H new ATOM 273 N VAL A 18 2.926 -0.131 -8.762 1.00 0.00 N ATOM 274 CA VAL A 18 3.580 -0.827 -9.904 1.00 0.00 C ATOM 275 C VAL A 18 4.563 0.123 -10.553 1.00 0.00 C ATOM 276 O VAL A 18 5.545 -0.319 -11.114 1.00 0.00 O ATOM 277 CB VAL A 18 2.492 -1.255 -10.896 1.00 0.00 C ATOM 278 CG1 VAL A 18 3.108 -1.883 -12.171 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.640 -2.314 -10.196 1.00 0.00 C ATOM 0 H VAL A 18 2.192 0.521 -9.039 1.00 0.00 H new ATOM 0 HA VAL A 18 4.121 -1.712 -9.569 1.00 0.00 H new ATOM 0 HB VAL A 18 1.908 -0.385 -11.195 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.311 -2.176 -12.854 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.755 -1.154 -12.659 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.693 -2.761 -11.898 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.850 -2.648 -10.869 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.267 -3.163 -9.922 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.195 -1.887 -9.297 1.00 0.00 H new ATOM 289 N PHE A 19 4.276 1.397 -10.469 1.00 0.00 N ATOM 290 CA PHE A 19 5.214 2.385 -11.083 1.00 0.00 C ATOM 291 C PHE A 19 6.537 2.234 -10.329 1.00 0.00 C ATOM 292 O PHE A 19 7.593 2.135 -10.919 1.00 0.00 O ATOM 293 CB PHE A 19 4.671 3.824 -10.911 1.00 0.00 C ATOM 294 CG PHE A 19 5.827 4.839 -11.033 1.00 0.00 C ATOM 295 CD1 PHE A 19 6.414 5.088 -12.261 1.00 0.00 C ATOM 296 CD2 PHE A 19 6.298 5.507 -9.917 1.00 0.00 C ATOM 297 CE1 PHE A 19 7.454 5.987 -12.371 1.00 0.00 C ATOM 298 CE2 PHE A 19 7.338 6.406 -10.025 1.00 0.00 C ATOM 299 CZ PHE A 19 7.917 6.647 -11.253 1.00 0.00 C ATOM 0 H PHE A 19 3.452 1.790 -10.013 1.00 0.00 H new ATOM 0 HA PHE A 19 5.334 2.206 -12.151 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.914 4.029 -11.668 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.187 3.926 -9.940 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.055 4.574 -13.140 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.847 5.323 -8.953 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.906 6.174 -13.334 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.699 6.922 -9.147 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.731 7.351 -11.339 1.00 0.00 H new ATOM 309 N PHE A 20 6.410 2.197 -9.029 1.00 0.00 N ATOM 310 CA PHE A 20 7.603 2.059 -8.148 1.00 0.00 C ATOM 311 C PHE A 20 8.239 0.690 -8.383 1.00 0.00 C ATOM 312 O PHE A 20 9.346 0.439 -7.953 1.00 0.00 O ATOM 313 CB PHE A 20 7.163 2.199 -6.680 1.00 0.00 C ATOM 314 CG PHE A 20 8.393 2.575 -5.837 1.00 0.00 C ATOM 315 CD1 PHE A 20 8.849 3.881 -5.814 1.00 0.00 C ATOM 316 CD2 PHE A 20 9.060 1.617 -5.096 1.00 0.00 C ATOM 317 CE1 PHE A 20 9.954 4.222 -5.063 1.00 0.00 C ATOM 318 CE2 PHE A 20 10.167 1.958 -4.346 1.00 0.00 C ATOM 319 CZ PHE A 20 10.615 3.261 -4.329 1.00 0.00 C ATOM 0 H PHE A 20 5.519 2.257 -8.536 1.00 0.00 H new ATOM 0 HA PHE A 20 8.334 2.835 -8.375 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.392 2.963 -6.587 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.730 1.264 -6.323 1.00 0.00 H new ATOM 0 HD1 PHE A 20 8.336 4.638 -6.388 1.00 0.00 H new ATOM 0 HD2 PHE A 20 8.712 0.595 -5.104 1.00 0.00 H new ATOM 0 HE1 PHE A 20 10.302 5.244 -5.050 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.683 1.203 -3.772 1.00 0.00 H new ATOM 0 HZ PHE A 20 11.481 3.528 -3.742 1.00 0.00 H new ATOM 329 N ALA A 21 7.507 -0.156 -9.062 1.00 0.00 N ATOM 330 CA ALA A 21 7.994 -1.515 -9.370 1.00 0.00 C ATOM 331 C ALA A 21 8.010 -1.730 -10.888 1.00 0.00 C ATOM 332 O ALA A 21 7.722 -2.800 -11.391 1.00 0.00 O ATOM 333 CB ALA A 21 7.059 -2.473 -8.653 1.00 0.00 C ATOM 0 H ALA A 21 6.574 0.052 -9.419 1.00 0.00 H new ATOM 0 HA ALA A 21 9.017 -1.679 -9.032 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.372 -3.499 -8.846 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.091 -2.279 -7.581 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.042 -2.329 -9.017 1.00 0.00 H new ATOM 339 N GLU A 22 8.355 -0.668 -11.565 1.00 0.00 N ATOM 340 CA GLU A 22 8.441 -0.656 -13.043 1.00 0.00 C ATOM 341 C GLU A 22 9.652 0.201 -13.427 1.00 0.00 C ATOM 342 O GLU A 22 10.422 -0.159 -14.297 1.00 0.00 O ATOM 343 CB GLU A 22 7.121 -0.069 -13.585 1.00 0.00 C ATOM 344 CG GLU A 22 7.224 0.289 -15.077 1.00 0.00 C ATOM 345 CD GLU A 22 7.665 -0.928 -15.918 1.00 0.00 C ATOM 346 OE1 GLU A 22 7.022 -1.959 -15.789 1.00 0.00 O ATOM 347 OE2 GLU A 22 8.627 -0.759 -16.647 1.00 0.00 O ATOM 0 H GLU A 22 8.589 0.224 -11.130 1.00 0.00 H new ATOM 0 HA GLU A 22 8.573 -1.652 -13.467 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.316 -0.789 -13.439 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.859 0.822 -13.015 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.259 0.650 -15.434 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.937 1.103 -15.209 1.00 0.00 H new ATOM 354 N ASP A 23 9.768 1.313 -12.748 1.00 0.00 N ATOM 355 CA ASP A 23 10.890 2.263 -12.998 1.00 0.00 C ATOM 356 C ASP A 23 12.087 1.923 -12.103 1.00 0.00 C ATOM 357 O ASP A 23 13.225 1.992 -12.527 1.00 0.00 O ATOM 358 CB ASP A 23 10.372 3.717 -12.738 1.00 0.00 C ATOM 359 CG ASP A 23 10.470 4.140 -11.257 1.00 0.00 C ATOM 360 OD1 ASP A 23 11.543 4.588 -10.887 1.00 0.00 O ATOM 361 OD2 ASP A 23 9.471 3.997 -10.573 1.00 0.00 O ATOM 0 H ASP A 23 9.119 1.607 -12.018 1.00 0.00 H new ATOM 0 HA ASP A 23 11.230 2.184 -14.031 1.00 0.00 H new ATOM 0 HB2 ASP A 23 10.946 4.415 -13.348 1.00 0.00 H new ATOM 0 HB3 ASP A 23 9.334 3.790 -13.062 1.00 0.00 H new ATOM 366 N VAL A 24 11.775 1.565 -10.885 1.00 0.00 N ATOM 367 CA VAL A 24 12.835 1.202 -9.892 1.00 0.00 C ATOM 368 C VAL A 24 13.349 -0.206 -10.224 1.00 0.00 C ATOM 369 O VAL A 24 14.535 -0.411 -10.404 1.00 0.00 O ATOM 370 CB VAL A 24 12.249 1.222 -8.469 1.00 0.00 C ATOM 371 CG1 VAL A 24 13.385 1.191 -7.426 1.00 0.00 C ATOM 372 CG2 VAL A 24 11.390 2.484 -8.243 1.00 0.00 C ATOM 0 H VAL A 24 10.821 1.507 -10.530 1.00 0.00 H new ATOM 0 HA VAL A 24 13.653 1.920 -9.941 1.00 0.00 H new ATOM 0 HB VAL A 24 11.619 0.340 -8.354 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.959 1.206 -6.423 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.974 0.283 -7.557 1.00 0.00 H new ATOM 0 HG13 VAL A 24 14.026 2.062 -7.560 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.988 2.474 -7.230 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.006 3.373 -8.380 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.569 2.498 -8.959 1.00 0.00 H new ATOM 382 N GLY A 25 12.421 -1.128 -10.290 1.00 0.00 N ATOM 383 CA GLY A 25 12.755 -2.551 -10.605 1.00 0.00 C ATOM 384 C GLY A 25 11.548 -3.205 -11.276 1.00 0.00 C ATOM 385 O GLY A 25 10.607 -2.522 -11.631 1.00 0.00 O ATOM 0 H GLY A 25 11.428 -0.951 -10.136 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.623 -2.598 -11.262 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.016 -3.088 -9.693 1.00 0.00 H new ATOM 389 N SER A 26 11.613 -4.506 -11.431 1.00 0.00 N ATOM 390 CA SER A 26 10.503 -5.289 -12.072 1.00 0.00 C ATOM 391 C SER A 26 9.942 -4.604 -13.337 1.00 0.00 C ATOM 392 O SER A 26 8.758 -4.650 -13.613 1.00 0.00 O ATOM 393 CB SER A 26 9.392 -5.483 -11.014 1.00 0.00 C ATOM 394 OG SER A 26 9.989 -6.346 -10.055 1.00 0.00 O ATOM 0 H SER A 26 12.407 -5.073 -11.134 1.00 0.00 H new ATOM 0 HA SER A 26 10.895 -6.250 -12.406 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.093 -4.534 -10.568 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.497 -5.926 -11.450 1.00 0.00 H new ATOM 0 HG SER A 26 9.350 -6.526 -9.334 1.00 0.00 H new ATOM 400 N ASN A 27 10.839 -3.986 -14.065 1.00 0.00 N ATOM 401 CA ASN A 27 10.476 -3.269 -15.327 1.00 0.00 C ATOM 402 C ASN A 27 9.749 -4.219 -16.287 1.00 0.00 C ATOM 403 O ASN A 27 8.835 -3.831 -16.988 1.00 0.00 O ATOM 404 CB ASN A 27 11.771 -2.737 -15.968 1.00 0.00 C ATOM 405 CG ASN A 27 11.436 -1.700 -17.046 1.00 0.00 C ATOM 406 OD1 ASN A 27 11.642 -0.515 -16.875 1.00 0.00 O ATOM 407 ND2 ASN A 27 10.914 -2.103 -18.172 1.00 0.00 N ATOM 0 H ASN A 27 11.831 -3.948 -13.831 1.00 0.00 H new ATOM 0 HA ASN A 27 9.804 -2.439 -15.108 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.406 -2.288 -15.205 1.00 0.00 H new ATOM 0 HB3 ASN A 27 12.334 -3.561 -16.407 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.683 -1.425 -18.898 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.737 -3.096 -18.326 1.00 0.00 H new ATOM 414 N LYS A 28 10.202 -5.445 -16.268 1.00 0.00 N ATOM 415 CA LYS A 28 9.611 -6.512 -17.134 1.00 0.00 C ATOM 416 C LYS A 28 8.420 -7.173 -16.411 1.00 0.00 C ATOM 417 O LYS A 28 7.532 -7.611 -17.124 1.00 0.00 O ATOM 418 CB LYS A 28 10.694 -7.582 -17.454 1.00 0.00 C ATOM 419 CG LYS A 28 11.558 -7.923 -16.205 1.00 0.00 C ATOM 420 CD LYS A 28 12.937 -7.226 -16.316 1.00 0.00 C ATOM 421 CE LYS A 28 13.534 -7.012 -14.913 1.00 0.00 C ATOM 422 NZ LYS A 28 12.955 -5.786 -14.297 1.00 0.00 N ATOM 423 OXT LYS A 28 8.461 -7.206 -15.191 1.00 0.00 O ATOM 0 H LYS A 28 10.972 -5.759 -15.677 1.00 0.00 H new ATOM 0 HA LYS A 28 9.259 -6.067 -18.064 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.212 -8.488 -17.821 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.339 -7.218 -18.254 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.048 -7.598 -15.298 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.691 -9.002 -16.127 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.613 -7.833 -16.919 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.829 -6.268 -16.824 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.327 -7.878 -14.284 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.618 -6.919 -14.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.511 -5.523 -13.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.978 -5.007 -14.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.971 -5.970 -14.016 1.00 0.00 H new TER 437 LYS A 28