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+ -109:sc= 0.0544 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -2.03 K(o=-2,f=-2.7) USER MOD Single : A 8 SER OG : rot -7:sc= 0.54 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 0.405 K(o=0.41,f=-1.6!) USER MOD Single : A 14 HIS : no HD1:sc= -0.0126 X(o=-0.013,f=-0.31) USER MOD Single : A 15 GLN : amide:sc= -0.545 X(o=-0.54,f=-0.79) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -4.03 K(o=-4,f=-0.27) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -26.988 -6.916 -12.870 1.00 0.00 N ATOM 2 CA ASP A 1 -26.252 -5.628 -13.014 1.00 0.00 C ATOM 3 C ASP A 1 -24.776 -5.891 -13.345 1.00 0.00 C ATOM 4 O ASP A 1 -24.249 -6.959 -13.099 1.00 0.00 O ATOM 5 CB ASP A 1 -26.346 -4.813 -11.692 1.00 0.00 C ATOM 6 CG ASP A 1 -25.384 -3.603 -11.721 1.00 0.00 C ATOM 7 OD1 ASP A 1 -25.782 -2.601 -12.291 1.00 0.00 O ATOM 8 OD2 ASP A 1 -24.301 -3.752 -11.175 1.00 0.00 O ATOM 0 H1 ASP A 1 -27.629 -7.042 -13.679 1.00 0.00 H new ATOM 0 H2 ASP A 1 -26.308 -7.703 -12.840 1.00 0.00 H new ATOM 0 H3 ASP A 1 -27.541 -6.903 -11.989 1.00 0.00 H new ATOM 0 HA ASP A 1 -26.705 -5.059 -13.826 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -27.369 -4.466 -11.546 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -26.103 -5.456 -10.846 1.00 0.00 H new ATOM 15 N ALA A 2 -24.171 -4.874 -13.901 1.00 0.00 N ATOM 16 CA ALA A 2 -22.740 -4.914 -14.298 1.00 0.00 C ATOM 17 C ALA A 2 -22.190 -3.505 -14.113 1.00 0.00 C ATOM 18 O ALA A 2 -22.893 -2.586 -13.735 1.00 0.00 O ATOM 19 CB ALA A 2 -22.593 -5.320 -15.777 1.00 0.00 C ATOM 0 H ALA A 2 -24.632 -3.986 -14.102 1.00 0.00 H new ATOM 0 HA ALA A 2 -22.203 -5.644 -13.692 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -21.537 -5.342 -16.045 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -23.027 -6.309 -15.928 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -23.112 -4.597 -16.406 1.00 0.00 H new ATOM 25 N GLU A 3 -20.923 -3.401 -14.398 1.00 0.00 N ATOM 26 CA GLU A 3 -20.224 -2.098 -14.278 1.00 0.00 C ATOM 27 C GLU A 3 -20.227 -1.475 -15.666 1.00 0.00 C ATOM 28 O GLU A 3 -19.391 -1.767 -16.501 1.00 0.00 O ATOM 29 CB GLU A 3 -18.796 -2.371 -13.747 1.00 0.00 C ATOM 30 CG GLU A 3 -18.812 -2.336 -12.190 1.00 0.00 C ATOM 31 CD GLU A 3 -20.029 -3.109 -11.623 1.00 0.00 C ATOM 32 OE1 GLU A 3 -19.959 -4.327 -11.653 1.00 0.00 O ATOM 33 OE2 GLU A 3 -20.958 -2.441 -11.199 1.00 0.00 O ATOM 0 H GLU A 3 -20.337 -4.174 -14.713 1.00 0.00 H new ATOM 0 HA GLU A 3 -20.704 -1.409 -13.583 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.445 -3.342 -14.097 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.103 -1.623 -14.132 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.890 -2.771 -11.805 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -18.843 -1.302 -11.847 1.00 0.00 H new ATOM 40 N PHE A 4 -21.207 -0.626 -15.848 1.00 0.00 N ATOM 41 CA PHE A 4 -21.398 0.101 -17.140 1.00 0.00 C ATOM 42 C PHE A 4 -20.506 1.350 -17.122 1.00 0.00 C ATOM 43 O PHE A 4 -20.950 2.450 -17.381 1.00 0.00 O ATOM 44 CB PHE A 4 -22.898 0.491 -17.284 1.00 0.00 C ATOM 45 CG PHE A 4 -23.831 -0.579 -16.685 1.00 0.00 C ATOM 46 CD1 PHE A 4 -23.841 -1.872 -17.178 1.00 0.00 C ATOM 47 CD2 PHE A 4 -24.680 -0.255 -15.641 1.00 0.00 C ATOM 48 CE1 PHE A 4 -24.685 -2.820 -16.636 1.00 0.00 C ATOM 49 CE2 PHE A 4 -25.522 -1.203 -15.102 1.00 0.00 C ATOM 50 CZ PHE A 4 -25.525 -2.486 -15.598 1.00 0.00 C ATOM 0 H PHE A 4 -21.901 -0.401 -15.135 1.00 0.00 H new ATOM 0 HA PHE A 4 -21.122 -0.525 -17.989 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -23.074 1.445 -16.787 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -23.137 0.632 -18.338 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -23.184 -2.141 -17.992 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -24.682 0.750 -15.245 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -24.686 -3.827 -17.027 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -26.181 -0.938 -14.288 1.00 0.00 H new ATOM 0 HZ PHE A 4 -26.184 -3.229 -15.174 1.00 0.00 H new ATOM 60 N ARG A 5 -19.260 1.108 -16.807 1.00 0.00 N ATOM 61 CA ARG A 5 -18.195 2.162 -16.719 1.00 0.00 C ATOM 62 C ARG A 5 -18.621 3.440 -15.967 1.00 0.00 C ATOM 63 O ARG A 5 -18.073 4.506 -16.169 1.00 0.00 O ATOM 64 CB ARG A 5 -17.718 2.507 -18.177 1.00 0.00 C ATOM 65 CG ARG A 5 -18.771 3.288 -19.008 1.00 0.00 C ATOM 66 CD ARG A 5 -18.095 3.953 -20.224 1.00 0.00 C ATOM 67 NE ARG A 5 -17.889 2.917 -21.288 1.00 0.00 N ATOM 68 CZ ARG A 5 -16.769 2.247 -21.414 1.00 0.00 C ATOM 69 NH1 ARG A 5 -15.763 2.451 -20.606 1.00 0.00 N ATOM 70 NH2 ARG A 5 -16.694 1.368 -22.374 1.00 0.00 N ATOM 0 H ARG A 5 -18.917 0.171 -16.595 1.00 0.00 H new ATOM 0 HA ARG A 5 -17.380 1.749 -16.124 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -16.803 3.096 -18.121 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -17.470 1.582 -18.698 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -19.557 2.611 -19.343 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -19.247 4.046 -18.387 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -18.715 4.765 -20.603 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -17.140 4.390 -19.933 1.00 0.00 H new ATOM 0 HE ARG A 5 -18.650 2.726 -21.940 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.840 3.142 -19.860 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.900 1.919 -20.721 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -17.490 1.222 -22.995 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -15.839 0.827 -22.504 1.00 0.00 H new ATOM 84 N HIS A 6 -19.597 3.261 -15.114 1.00 0.00 N ATOM 85 CA HIS A 6 -20.151 4.376 -14.281 1.00 0.00 C ATOM 86 C HIS A 6 -21.180 3.856 -13.258 1.00 0.00 C ATOM 87 O HIS A 6 -21.853 4.634 -12.610 1.00 0.00 O ATOM 88 CB HIS A 6 -20.830 5.447 -15.198 1.00 0.00 C ATOM 89 CG HIS A 6 -21.953 4.865 -16.069 1.00 0.00 C ATOM 90 ND1 HIS A 6 -22.025 5.004 -17.352 1.00 0.00 N ATOM 91 CD2 HIS A 6 -23.078 4.118 -15.748 1.00 0.00 C ATOM 92 CE1 HIS A 6 -23.082 4.407 -17.801 1.00 0.00 C ATOM 93 NE2 HIS A 6 -23.766 3.844 -16.838 1.00 0.00 N ATOM 0 H HIS A 6 -20.048 2.360 -14.955 1.00 0.00 H new ATOM 0 HA HIS A 6 -19.320 4.827 -13.738 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -21.236 6.245 -14.576 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -20.075 5.898 -15.842 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -23.350 3.807 -14.750 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -23.365 4.377 -18.843 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -24.634 3.314 -16.914 1.00 0.00 H new ATOM 101 N ASP A 7 -21.266 2.552 -13.142 1.00 0.00 N ATOM 102 CA ASP A 7 -22.222 1.908 -12.188 1.00 0.00 C ATOM 103 C ASP A 7 -21.695 1.883 -10.744 1.00 0.00 C ATOM 104 O ASP A 7 -22.130 1.087 -9.933 1.00 0.00 O ATOM 105 CB ASP A 7 -22.485 0.483 -12.701 1.00 0.00 C ATOM 106 CG ASP A 7 -23.731 -0.133 -12.043 1.00 0.00 C ATOM 107 OD1 ASP A 7 -24.813 0.293 -12.408 1.00 0.00 O ATOM 108 OD2 ASP A 7 -23.528 -1.000 -11.209 1.00 0.00 O ATOM 0 H ASP A 7 -20.702 1.895 -13.680 1.00 0.00 H new ATOM 0 HA ASP A 7 -23.143 2.490 -12.152 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -22.616 0.503 -13.783 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -21.617 -0.144 -12.497 1.00 0.00 H new ATOM 113 N SER A 8 -20.772 2.774 -10.484 1.00 0.00 N ATOM 114 CA SER A 8 -20.118 2.926 -9.142 1.00 0.00 C ATOM 115 C SER A 8 -19.700 1.591 -8.483 1.00 0.00 C ATOM 116 O SER A 8 -19.502 1.529 -7.284 1.00 0.00 O ATOM 117 CB SER A 8 -21.095 3.709 -8.214 1.00 0.00 C ATOM 118 OG SER A 8 -22.144 2.806 -7.890 1.00 0.00 O ATOM 0 H SER A 8 -20.428 3.435 -11.181 1.00 0.00 H new ATOM 0 HA SER A 8 -19.185 3.470 -9.292 1.00 0.00 H new ATOM 0 HB2 SER A 8 -20.585 4.053 -7.314 1.00 0.00 H new ATOM 0 HB3 SER A 8 -21.485 4.594 -8.717 1.00 0.00 H new ATOM 0 HG SER A 8 -22.042 1.984 -8.414 1.00 0.00 H new ATOM 124 N GLY A 9 -19.578 0.565 -9.291 1.00 0.00 N ATOM 125 CA GLY A 9 -19.179 -0.780 -8.775 1.00 0.00 C ATOM 126 C GLY A 9 -17.782 -0.741 -8.159 1.00 0.00 C ATOM 127 O GLY A 9 -17.630 -0.937 -6.968 1.00 0.00 O ATOM 0 H GLY A 9 -19.740 0.604 -10.297 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -19.899 -1.115 -8.029 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -19.201 -1.506 -9.588 1.00 0.00 H new ATOM 131 N TYR A 10 -16.805 -0.485 -8.992 1.00 0.00 N ATOM 132 CA TYR A 10 -15.397 -0.420 -8.507 1.00 0.00 C ATOM 133 C TYR A 10 -14.485 0.326 -9.485 1.00 0.00 C ATOM 134 O TYR A 10 -14.839 0.567 -10.624 1.00 0.00 O ATOM 135 CB TYR A 10 -14.868 -1.860 -8.296 1.00 0.00 C ATOM 136 CG TYR A 10 -13.989 -1.869 -7.039 1.00 0.00 C ATOM 137 CD1 TYR A 10 -14.566 -1.980 -5.788 1.00 0.00 C ATOM 138 CD2 TYR A 10 -12.617 -1.759 -7.137 1.00 0.00 C ATOM 139 CE1 TYR A 10 -13.783 -1.979 -4.654 1.00 0.00 C ATOM 140 CE2 TYR A 10 -11.834 -1.758 -6.002 1.00 0.00 C ATOM 141 CZ TYR A 10 -12.411 -1.868 -4.754 1.00 0.00 C ATOM 142 OH TYR A 10 -11.626 -1.867 -3.619 1.00 0.00 O ATOM 0 H TYR A 10 -16.925 -0.318 -9.991 1.00 0.00 H new ATOM 0 HA TYR A 10 -15.389 0.132 -7.567 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -15.698 -2.557 -8.184 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.294 -2.185 -9.164 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.639 -2.068 -5.699 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.154 -1.673 -8.109 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -14.245 -2.066 -3.682 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -10.761 -1.670 -6.091 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.683 -1.782 -3.873 1.00 0.00 H new ATOM 152 N GLU A 11 -13.326 0.662 -8.978 1.00 0.00 N ATOM 153 CA GLU A 11 -12.286 1.396 -9.753 1.00 0.00 C ATOM 154 C GLU A 11 -11.078 1.469 -8.833 1.00 0.00 C ATOM 155 O GLU A 11 -11.176 1.906 -7.701 1.00 0.00 O ATOM 156 CB GLU A 11 -12.778 2.825 -10.099 1.00 0.00 C ATOM 157 CG GLU A 11 -11.648 3.630 -10.803 1.00 0.00 C ATOM 158 CD GLU A 11 -11.108 4.721 -9.857 1.00 0.00 C ATOM 159 OE1 GLU A 11 -10.335 4.362 -8.984 1.00 0.00 O ATOM 160 OE2 GLU A 11 -11.500 5.859 -10.060 1.00 0.00 O ATOM 0 H GLU A 11 -13.050 0.447 -8.020 1.00 0.00 H new ATOM 0 HA GLU A 11 -12.056 0.898 -10.695 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.652 2.769 -10.748 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.088 3.340 -9.190 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -10.840 2.959 -11.096 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -12.030 4.086 -11.716 1.00 0.00 H new ATOM 167 N VAL A 12 -9.975 1.029 -9.367 1.00 0.00 N ATOM 168 CA VAL A 12 -8.706 1.030 -8.609 1.00 0.00 C ATOM 169 C VAL A 12 -7.933 2.289 -9.007 1.00 0.00 C ATOM 170 O VAL A 12 -7.708 3.166 -8.198 1.00 0.00 O ATOM 171 CB VAL A 12 -7.966 -0.268 -8.969 1.00 0.00 C ATOM 172 CG1 VAL A 12 -6.520 -0.263 -8.423 1.00 0.00 C ATOM 173 CG2 VAL A 12 -8.736 -1.469 -8.370 1.00 0.00 C ATOM 0 H VAL A 12 -9.904 0.662 -10.316 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.844 1.054 -7.528 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.917 -0.348 -10.055 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.025 -1.195 -8.695 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.972 0.577 -8.851 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.541 -0.167 -7.337 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.218 -2.395 -8.621 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -8.788 -1.364 -7.286 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.745 -1.495 -8.781 1.00 0.00 H new ATOM 183 N HIS A 13 -7.564 2.317 -10.263 1.00 0.00 N ATOM 184 CA HIS A 13 -6.795 3.462 -10.860 1.00 0.00 C ATOM 185 C HIS A 13 -5.489 3.798 -10.103 1.00 0.00 C ATOM 186 O HIS A 13 -4.831 4.772 -10.414 1.00 0.00 O ATOM 187 CB HIS A 13 -7.732 4.699 -10.892 1.00 0.00 C ATOM 188 CG HIS A 13 -7.450 5.573 -12.120 1.00 0.00 C ATOM 189 ND1 HIS A 13 -6.322 6.138 -12.405 1.00 0.00 N ATOM 190 CD2 HIS A 13 -8.288 5.944 -13.157 1.00 0.00 C ATOM 191 CE1 HIS A 13 -6.433 6.801 -13.510 1.00 0.00 C ATOM 192 NE2 HIS A 13 -7.639 6.709 -14.014 1.00 0.00 N ATOM 0 H HIS A 13 -7.770 1.569 -10.925 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.482 3.170 -11.862 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.772 4.371 -10.906 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.595 5.287 -9.984 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -5.473 6.071 -11.843 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.323 5.650 -13.251 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.629 7.362 -13.962 1.00 0.00 H new ATOM 200 N HIS A 14 -5.146 2.984 -9.134 1.00 0.00 N ATOM 201 CA HIS A 14 -3.908 3.211 -8.337 1.00 0.00 C ATOM 202 C HIS A 14 -2.685 2.753 -9.136 1.00 0.00 C ATOM 203 O HIS A 14 -2.043 3.568 -9.772 1.00 0.00 O ATOM 204 CB HIS A 14 -4.037 2.427 -7.004 1.00 0.00 C ATOM 205 CG HIS A 14 -5.307 2.873 -6.268 1.00 0.00 C ATOM 206 ND1 HIS A 14 -6.185 2.075 -5.756 1.00 0.00 N ATOM 207 CD2 HIS A 14 -5.795 4.139 -5.989 1.00 0.00 C ATOM 208 CE1 HIS A 14 -7.135 2.763 -5.208 1.00 0.00 C ATOM 209 NE2 HIS A 14 -6.934 4.052 -5.330 1.00 0.00 N ATOM 0 H HIS A 14 -5.682 2.161 -8.861 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.780 4.271 -8.118 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -4.076 1.356 -7.202 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.161 2.604 -6.380 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -5.313 5.063 -6.270 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.989 2.327 -4.711 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -7.523 4.813 -4.993 1.00 0.00 H new ATOM 217 N GLN A 15 -2.402 1.472 -9.086 1.00 0.00 N ATOM 218 CA GLN A 15 -1.234 0.883 -9.820 1.00 0.00 C ATOM 219 C GLN A 15 0.078 1.637 -9.566 1.00 0.00 C ATOM 220 O GLN A 15 1.018 1.569 -10.332 1.00 0.00 O ATOM 221 CB GLN A 15 -1.581 0.877 -11.332 1.00 0.00 C ATOM 222 CG GLN A 15 -2.446 -0.356 -11.647 1.00 0.00 C ATOM 223 CD GLN A 15 -1.543 -1.587 -11.794 1.00 0.00 C ATOM 224 OE1 GLN A 15 -1.481 -2.436 -10.927 1.00 0.00 O ATOM 225 NE2 GLN A 15 -0.826 -1.719 -12.877 1.00 0.00 N ATOM 0 H GLN A 15 -2.946 0.793 -8.553 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.065 -0.129 -9.452 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.115 1.789 -11.598 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.668 0.857 -11.927 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.173 -0.517 -10.851 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.010 -0.193 -12.565 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.873 -1.010 -13.609 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.219 -2.531 -12.991 1.00 0.00 H new ATOM 234 N PHE A 16 0.105 2.337 -8.468 1.00 0.00 N ATOM 235 CA PHE A 16 1.320 3.125 -8.092 1.00 0.00 C ATOM 236 C PHE A 16 2.486 2.182 -7.786 1.00 0.00 C ATOM 237 O PHE A 16 3.627 2.485 -8.068 1.00 0.00 O ATOM 238 CB PHE A 16 0.987 3.982 -6.856 1.00 0.00 C ATOM 239 CG PHE A 16 2.276 4.357 -6.093 1.00 0.00 C ATOM 240 CD1 PHE A 16 3.131 5.317 -6.599 1.00 0.00 C ATOM 241 CD2 PHE A 16 2.597 3.729 -4.902 1.00 0.00 C ATOM 242 CE1 PHE A 16 4.290 5.647 -5.928 1.00 0.00 C ATOM 243 CE2 PHE A 16 3.757 4.059 -4.230 1.00 0.00 C ATOM 244 CZ PHE A 16 4.604 5.018 -4.743 1.00 0.00 C ATOM 0 H PHE A 16 -0.668 2.400 -7.806 1.00 0.00 H new ATOM 0 HA PHE A 16 1.613 3.771 -8.919 1.00 0.00 H new ATOM 0 HB2 PHE A 16 0.464 4.887 -7.164 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.314 3.434 -6.197 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.890 5.813 -7.528 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.937 2.977 -4.496 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.952 6.399 -6.332 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.001 3.565 -3.301 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.512 5.276 -4.217 1.00 0.00 H new ATOM 254 N LEU A 17 2.131 1.063 -7.219 1.00 0.00 N ATOM 255 CA LEU A 17 3.120 0.021 -6.839 1.00 0.00 C ATOM 256 C LEU A 17 3.813 -0.450 -8.103 1.00 0.00 C ATOM 257 O LEU A 17 4.999 -0.716 -8.111 1.00 0.00 O ATOM 258 CB LEU A 17 2.368 -1.126 -6.153 1.00 0.00 C ATOM 259 CG LEU A 17 1.609 -0.566 -4.902 1.00 0.00 C ATOM 260 CD1 LEU A 17 0.090 -0.473 -5.192 1.00 0.00 C ATOM 261 CD2 LEU A 17 1.840 -1.494 -3.696 1.00 0.00 C ATOM 0 H LEU A 17 1.165 0.823 -6.997 1.00 0.00 H new ATOM 0 HA LEU A 17 3.871 0.405 -6.149 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.663 -1.582 -6.848 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.067 -1.906 -5.851 1.00 0.00 H new ATOM 0 HG LEU A 17 1.992 0.430 -4.678 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.425 -0.082 -4.314 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.079 0.193 -6.038 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.297 -1.464 -5.428 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.311 -1.101 -2.828 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.467 -2.492 -3.928 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.906 -1.547 -3.477 1.00 0.00 H new ATOM 273 N VAL A 18 3.020 -0.528 -9.142 1.00 0.00 N ATOM 274 CA VAL A 18 3.557 -0.970 -10.451 1.00 0.00 C ATOM 275 C VAL A 18 4.390 0.183 -10.992 1.00 0.00 C ATOM 276 O VAL A 18 5.483 -0.029 -11.473 1.00 0.00 O ATOM 277 CB VAL A 18 2.369 -1.321 -11.378 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.853 -1.536 -12.830 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.778 -2.638 -10.849 1.00 0.00 C ATOM 0 H VAL A 18 2.025 -0.303 -9.134 1.00 0.00 H new ATOM 0 HA VAL A 18 4.182 -1.860 -10.374 1.00 0.00 H new ATOM 0 HB VAL A 18 1.637 -0.513 -11.382 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.002 -1.782 -13.465 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.326 -0.624 -13.195 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.573 -2.354 -12.856 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.932 -2.933 -11.470 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.540 -3.417 -10.880 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.442 -2.499 -9.821 1.00 0.00 H new ATOM 289 N PHE A 19 3.846 1.367 -10.886 1.00 0.00 N ATOM 290 CA PHE A 19 4.565 2.583 -11.372 1.00 0.00 C ATOM 291 C PHE A 19 5.841 2.793 -10.526 1.00 0.00 C ATOM 292 O PHE A 19 6.671 3.622 -10.848 1.00 0.00 O ATOM 293 CB PHE A 19 3.621 3.795 -11.242 1.00 0.00 C ATOM 294 CG PHE A 19 4.308 5.054 -11.797 1.00 0.00 C ATOM 295 CD1 PHE A 19 4.576 5.172 -13.151 1.00 0.00 C ATOM 296 CD2 PHE A 19 4.672 6.085 -10.948 1.00 0.00 C ATOM 297 CE1 PHE A 19 5.195 6.300 -13.646 1.00 0.00 C ATOM 298 CE2 PHE A 19 5.292 7.213 -11.445 1.00 0.00 C ATOM 299 CZ PHE A 19 5.554 7.322 -12.793 1.00 0.00 C ATOM 0 H PHE A 19 2.927 1.545 -10.480 1.00 0.00 H new ATOM 0 HA PHE A 19 4.857 2.465 -12.416 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.695 3.606 -11.785 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.352 3.947 -10.197 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.298 4.374 -13.824 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.469 6.006 -9.890 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.399 6.383 -14.703 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.573 8.013 -10.775 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.039 8.206 -13.181 1.00 0.00 H new ATOM 309 N PHE A 20 5.947 2.027 -9.466 1.00 0.00 N ATOM 310 CA PHE A 20 7.118 2.103 -8.549 1.00 0.00 C ATOM 311 C PHE A 20 7.926 0.793 -8.565 1.00 0.00 C ATOM 312 O PHE A 20 8.940 0.717 -7.904 1.00 0.00 O ATOM 313 CB PHE A 20 6.601 2.401 -7.122 1.00 0.00 C ATOM 314 CG PHE A 20 7.704 3.111 -6.323 1.00 0.00 C ATOM 315 CD1 PHE A 20 7.928 4.464 -6.501 1.00 0.00 C ATOM 316 CD2 PHE A 20 8.489 2.411 -5.424 1.00 0.00 C ATOM 317 CE1 PHE A 20 8.920 5.109 -5.791 1.00 0.00 C ATOM 318 CE2 PHE A 20 9.481 3.055 -4.714 1.00 0.00 C ATOM 319 CZ PHE A 20 9.697 4.404 -4.897 1.00 0.00 C ATOM 0 H PHE A 20 5.248 1.335 -9.195 1.00 0.00 H new ATOM 0 HA PHE A 20 7.786 2.898 -8.881 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.709 3.026 -7.169 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.315 1.474 -6.625 1.00 0.00 H new ATOM 0 HD1 PHE A 20 7.322 5.020 -7.201 1.00 0.00 H new ATOM 0 HD2 PHE A 20 8.324 1.354 -5.277 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.088 6.166 -5.936 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.089 2.502 -4.014 1.00 0.00 H new ATOM 0 HZ PHE A 20 10.474 4.908 -4.341 1.00 0.00 H new ATOM 329 N ALA A 21 7.482 -0.203 -9.296 1.00 0.00 N ATOM 330 CA ALA A 21 8.229 -1.499 -9.352 1.00 0.00 C ATOM 331 C ALA A 21 8.791 -1.751 -10.756 1.00 0.00 C ATOM 332 O ALA A 21 9.858 -2.311 -10.920 1.00 0.00 O ATOM 333 CB ALA A 21 7.279 -2.636 -8.960 1.00 0.00 C ATOM 0 H ALA A 21 6.631 -0.173 -9.858 1.00 0.00 H new ATOM 0 HA ALA A 21 9.068 -1.454 -8.658 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.813 -3.586 -8.997 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.908 -2.468 -7.949 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.439 -2.664 -9.655 1.00 0.00 H new ATOM 339 N GLU A 22 8.043 -1.326 -11.739 1.00 0.00 N ATOM 340 CA GLU A 22 8.436 -1.485 -13.168 1.00 0.00 C ATOM 341 C GLU A 22 9.237 -0.248 -13.603 1.00 0.00 C ATOM 342 O GLU A 22 9.481 -0.017 -14.771 1.00 0.00 O ATOM 343 CB GLU A 22 7.148 -1.630 -14.006 1.00 0.00 C ATOM 344 CG GLU A 22 7.205 -2.934 -14.824 1.00 0.00 C ATOM 345 CD GLU A 22 7.789 -2.665 -16.224 1.00 0.00 C ATOM 346 OE1 GLU A 22 8.952 -2.300 -16.271 1.00 0.00 O ATOM 347 OE2 GLU A 22 7.046 -2.844 -17.175 1.00 0.00 O ATOM 0 H GLU A 22 7.146 -0.860 -11.604 1.00 0.00 H new ATOM 0 HA GLU A 22 9.059 -2.368 -13.311 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.276 -1.637 -13.352 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.039 -0.775 -14.673 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.817 -3.671 -14.303 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.205 -3.357 -14.915 1.00 0.00 H new ATOM 354 N ASP A 23 9.615 0.509 -12.608 1.00 0.00 N ATOM 355 CA ASP A 23 10.397 1.757 -12.798 1.00 0.00 C ATOM 356 C ASP A 23 11.518 1.843 -11.756 1.00 0.00 C ATOM 357 O ASP A 23 12.510 2.509 -11.978 1.00 0.00 O ATOM 358 CB ASP A 23 9.442 2.964 -12.656 1.00 0.00 C ATOM 359 CG ASP A 23 8.188 2.757 -13.534 1.00 0.00 C ATOM 360 OD1 ASP A 23 7.314 2.029 -13.087 1.00 0.00 O ATOM 361 OD2 ASP A 23 8.172 3.337 -14.606 1.00 0.00 O ATOM 0 H ASP A 23 9.402 0.300 -11.633 1.00 0.00 H new ATOM 0 HA ASP A 23 10.852 1.761 -13.789 1.00 0.00 H new ATOM 0 HB2 ASP A 23 9.149 3.085 -11.613 1.00 0.00 H new ATOM 0 HB3 ASP A 23 9.955 3.880 -12.951 1.00 0.00 H new ATOM 366 N VAL A 24 11.322 1.163 -10.653 1.00 0.00 N ATOM 367 CA VAL A 24 12.334 1.156 -9.548 1.00 0.00 C ATOM 368 C VAL A 24 12.767 -0.278 -9.217 1.00 0.00 C ATOM 369 O VAL A 24 13.945 -0.575 -9.174 1.00 0.00 O ATOM 370 CB VAL A 24 11.726 1.803 -8.292 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.835 2.271 -7.340 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.810 2.998 -8.647 1.00 0.00 C ATOM 0 H VAL A 24 10.490 0.603 -10.468 1.00 0.00 H new ATOM 0 HA VAL A 24 13.207 1.720 -9.875 1.00 0.00 H new ATOM 0 HB VAL A 24 11.118 1.044 -7.800 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.388 2.726 -6.456 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.442 1.417 -7.040 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.464 3.003 -7.846 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.401 3.427 -7.732 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.389 3.755 -9.176 1.00 0.00 H new ATOM 0 HG23 VAL A 24 9.994 2.655 -9.283 1.00 0.00 H new ATOM 382 N GLY A 25 11.786 -1.116 -8.996 1.00 0.00 N ATOM 383 CA GLY A 25 12.042 -2.549 -8.656 1.00 0.00 C ATOM 384 C GLY A 25 12.606 -3.380 -9.816 1.00 0.00 C ATOM 385 O GLY A 25 13.691 -3.126 -10.302 1.00 0.00 O ATOM 0 H GLY A 25 10.799 -0.862 -9.038 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.739 -2.593 -7.820 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.110 -3.003 -8.318 1.00 0.00 H new ATOM 389 N SER A 26 11.832 -4.356 -10.216 1.00 0.00 N ATOM 390 CA SER A 26 12.219 -5.276 -11.332 1.00 0.00 C ATOM 391 C SER A 26 12.461 -4.573 -12.674 1.00 0.00 C ATOM 392 O SER A 26 13.296 -4.997 -13.448 1.00 0.00 O ATOM 393 CB SER A 26 11.108 -6.320 -11.497 1.00 0.00 C ATOM 394 OG SER A 26 11.087 -7.004 -10.252 1.00 0.00 O ATOM 0 H SER A 26 10.921 -4.560 -9.804 1.00 0.00 H new ATOM 0 HA SER A 26 13.172 -5.729 -11.058 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.148 -5.850 -11.710 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.320 -7.000 -12.322 1.00 0.00 H new ATOM 0 HG SER A 26 10.394 -7.697 -10.271 1.00 0.00 H new ATOM 400 N ASN A 27 11.717 -3.521 -12.897 1.00 0.00 N ATOM 401 CA ASN A 27 11.812 -2.713 -14.159 1.00 0.00 C ATOM 402 C ASN A 27 11.551 -3.518 -15.448 1.00 0.00 C ATOM 403 O ASN A 27 11.713 -2.993 -16.533 1.00 0.00 O ATOM 404 CB ASN A 27 13.220 -2.054 -14.224 1.00 0.00 C ATOM 405 CG ASN A 27 13.187 -0.768 -13.393 1.00 0.00 C ATOM 406 OD1 ASN A 27 13.324 0.327 -13.904 1.00 0.00 O ATOM 407 ND2 ASN A 27 13.006 -0.856 -12.105 1.00 0.00 N ATOM 0 H ASN A 27 11.022 -3.174 -12.235 1.00 0.00 H new ATOM 0 HA ASN A 27 11.021 -1.964 -14.115 1.00 0.00 H new ATOM 0 HB2 ASN A 27 13.977 -2.737 -13.838 1.00 0.00 H new ATOM 0 HB3 ASN A 27 13.488 -1.832 -15.257 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.980 -0.011 -11.535 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.890 -1.770 -11.668 1.00 0.00 H new ATOM 414 N LYS A 28 11.155 -4.761 -15.310 1.00 0.00 N ATOM 415 CA LYS A 28 10.875 -5.608 -16.508 1.00 0.00 C ATOM 416 C LYS A 28 9.503 -5.216 -17.096 1.00 0.00 C ATOM 417 O LYS A 28 9.521 -4.622 -18.161 1.00 0.00 O ATOM 418 CB LYS A 28 10.884 -7.096 -16.078 1.00 0.00 C ATOM 419 CG LYS A 28 12.156 -7.388 -15.257 1.00 0.00 C ATOM 420 CD LYS A 28 12.314 -8.900 -15.054 1.00 0.00 C ATOM 421 CE LYS A 28 11.446 -9.382 -13.874 1.00 0.00 C ATOM 422 NZ LYS A 28 11.326 -10.867 -13.903 1.00 0.00 N ATOM 423 OXT LYS A 28 8.511 -5.521 -16.451 1.00 0.00 O ATOM 0 H LYS A 28 11.014 -5.226 -14.413 1.00 0.00 H new ATOM 0 HA LYS A 28 11.637 -5.455 -17.273 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.997 -7.319 -15.485 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.850 -7.740 -16.957 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.030 -6.989 -15.771 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.098 -6.887 -14.291 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.026 -9.427 -15.964 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.360 -9.140 -14.865 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.890 -9.063 -12.931 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.457 -8.928 -13.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.740 -11.184 -13.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.883 -11.162 -14.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.272 -11.293 -13.828 1.00 0.00 H new TER 437 LYS A 28