USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=4 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 Set 1.1: A 13 HIS : no HD1:sc= -1.45 K(o=-2.7,f=-7.6!) USER MOD Set 1.2: A 15 GLN : amide:sc= -1.27 X(o=-2.7,f=-3.1) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -0.244 X(o=-0.24,f=-0.014) USER MOD Single : A 8 SER OG : rot 180:sc= 0.00538 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HE2:sc= -0.843 K(o=-0.84,f=-2.1) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0991 X(o=-0.099,f=-0.22) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.977 -14.535 13.789 1.00 0.00 N ATOM 2 CA ASP A 1 -12.807 -13.361 13.397 1.00 0.00 C ATOM 3 C ASP A 1 -12.798 -13.190 11.873 1.00 0.00 C ATOM 4 O ASP A 1 -11.751 -13.177 11.255 1.00 0.00 O ATOM 5 CB ASP A 1 -12.251 -12.086 14.053 1.00 0.00 C ATOM 6 CG ASP A 1 -12.777 -12.000 15.496 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.881 -11.503 15.649 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.042 -12.440 16.364 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.991 -14.640 14.824 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.362 -15.395 13.348 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.998 -14.390 13.469 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.830 -13.530 13.734 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.161 -12.104 14.049 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.557 -11.206 13.487 1.00 0.00 H new ATOM 15 N ALA A 2 -13.978 -13.060 11.321 1.00 0.00 N ATOM 16 CA ALA A 2 -14.139 -12.884 9.845 1.00 0.00 C ATOM 17 C ALA A 2 -15.526 -12.280 9.574 1.00 0.00 C ATOM 18 O ALA A 2 -16.304 -12.792 8.789 1.00 0.00 O ATOM 19 CB ALA A 2 -13.991 -14.264 9.167 1.00 0.00 C ATOM 0 H ALA A 2 -14.855 -13.069 11.842 1.00 0.00 H new ATOM 0 HA ALA A 2 -13.381 -12.213 9.441 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -14.106 -14.154 8.089 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -13.005 -14.674 9.387 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -14.757 -14.940 9.546 1.00 0.00 H new ATOM 25 N GLU A 3 -15.788 -11.188 10.247 1.00 0.00 N ATOM 26 CA GLU A 3 -17.097 -10.478 10.097 1.00 0.00 C ATOM 27 C GLU A 3 -17.025 -9.459 8.945 1.00 0.00 C ATOM 28 O GLU A 3 -17.624 -8.401 8.994 1.00 0.00 O ATOM 29 CB GLU A 3 -17.427 -9.780 11.443 1.00 0.00 C ATOM 30 CG GLU A 3 -17.404 -10.809 12.608 1.00 0.00 C ATOM 31 CD GLU A 3 -16.139 -10.608 13.463 1.00 0.00 C ATOM 32 OE1 GLU A 3 -15.091 -11.021 12.995 1.00 0.00 O ATOM 33 OE2 GLU A 3 -16.284 -10.051 14.538 1.00 0.00 O ATOM 0 H GLU A 3 -15.141 -10.751 10.904 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.887 -11.188 9.852 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.704 -8.987 11.635 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.408 -9.309 11.385 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -18.294 -10.690 13.227 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -17.426 -11.823 12.209 1.00 0.00 H new ATOM 40 N PHE A 4 -16.277 -9.835 7.936 1.00 0.00 N ATOM 41 CA PHE A 4 -16.068 -8.995 6.709 1.00 0.00 C ATOM 42 C PHE A 4 -15.555 -7.584 7.020 1.00 0.00 C ATOM 43 O PHE A 4 -15.724 -6.660 6.248 1.00 0.00 O ATOM 44 CB PHE A 4 -17.409 -8.917 5.925 1.00 0.00 C ATOM 45 CG PHE A 4 -18.028 -10.321 5.827 1.00 0.00 C ATOM 46 CD1 PHE A 4 -17.530 -11.245 4.926 1.00 0.00 C ATOM 47 CD2 PHE A 4 -19.084 -10.679 6.643 1.00 0.00 C ATOM 48 CE1 PHE A 4 -18.082 -12.508 4.842 1.00 0.00 C ATOM 49 CE2 PHE A 4 -19.636 -11.941 6.561 1.00 0.00 C ATOM 50 CZ PHE A 4 -19.135 -12.856 5.660 1.00 0.00 C ATOM 0 H PHE A 4 -15.782 -10.726 7.911 1.00 0.00 H new ATOM 0 HA PHE A 4 -15.293 -9.473 6.109 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -18.098 -8.239 6.428 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -17.236 -8.514 4.927 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -16.704 -10.977 4.284 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -19.480 -9.966 7.350 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -17.688 -13.223 4.135 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -20.461 -12.212 7.203 1.00 0.00 H new ATOM 0 HZ PHE A 4 -19.567 -13.844 5.595 1.00 0.00 H new ATOM 60 N ARG A 5 -14.919 -7.469 8.156 1.00 0.00 N ATOM 61 CA ARG A 5 -14.359 -6.152 8.608 1.00 0.00 C ATOM 62 C ARG A 5 -13.104 -5.739 7.831 1.00 0.00 C ATOM 63 O ARG A 5 -12.419 -4.794 8.170 1.00 0.00 O ATOM 64 CB ARG A 5 -14.023 -6.232 10.117 1.00 0.00 C ATOM 65 CG ARG A 5 -15.122 -7.014 10.872 1.00 0.00 C ATOM 66 CD ARG A 5 -15.204 -6.556 12.347 1.00 0.00 C ATOM 67 NE ARG A 5 -14.840 -7.700 13.241 1.00 0.00 N ATOM 68 CZ ARG A 5 -13.595 -8.059 13.440 1.00 0.00 C ATOM 69 NH1 ARG A 5 -12.613 -7.427 12.854 1.00 0.00 N ATOM 70 NH2 ARG A 5 -13.372 -9.062 14.242 1.00 0.00 N ATOM 0 H ARG A 5 -14.759 -8.242 8.803 1.00 0.00 H new ATOM 0 HA ARG A 5 -15.119 -5.395 8.417 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.059 -6.721 10.256 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.933 -5.227 10.530 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -16.085 -6.860 10.384 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.910 -8.082 10.829 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.529 -5.717 12.517 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -16.211 -6.207 12.576 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.584 -8.216 13.710 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.810 -6.643 12.232 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.649 -7.718 13.018 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -14.154 -9.540 14.691 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.416 -9.369 14.421 1.00 0.00 H new ATOM 84 N HIS A 6 -12.868 -6.491 6.796 1.00 0.00 N ATOM 85 CA HIS A 6 -11.708 -6.284 5.890 1.00 0.00 C ATOM 86 C HIS A 6 -12.011 -5.175 4.872 1.00 0.00 C ATOM 87 O HIS A 6 -11.102 -4.606 4.299 1.00 0.00 O ATOM 88 CB HIS A 6 -11.417 -7.608 5.164 1.00 0.00 C ATOM 89 CG HIS A 6 -11.212 -8.720 6.201 1.00 0.00 C ATOM 90 ND1 HIS A 6 -10.068 -9.143 6.626 1.00 0.00 N ATOM 91 CD2 HIS A 6 -12.136 -9.489 6.889 1.00 0.00 C ATOM 92 CE1 HIS A 6 -10.247 -10.084 7.496 1.00 0.00 C ATOM 93 NE2 HIS A 6 -11.518 -10.332 7.691 1.00 0.00 N ATOM 0 H HIS A 6 -13.461 -7.277 6.530 1.00 0.00 H new ATOM 0 HA HIS A 6 -10.838 -5.977 6.470 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -12.244 -7.862 4.500 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -10.528 -7.507 4.541 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -13.208 -9.409 6.783 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -9.445 -10.602 8.000 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -11.934 -11.020 8.319 1.00 0.00 H new ATOM 101 N ASP A 7 -13.286 -4.909 4.684 1.00 0.00 N ATOM 102 CA ASP A 7 -13.752 -3.856 3.726 1.00 0.00 C ATOM 103 C ASP A 7 -13.243 -4.186 2.315 1.00 0.00 C ATOM 104 O ASP A 7 -13.015 -3.322 1.493 1.00 0.00 O ATOM 105 CB ASP A 7 -13.220 -2.473 4.202 1.00 0.00 C ATOM 106 CG ASP A 7 -14.013 -1.348 3.512 1.00 0.00 C ATOM 107 OD1 ASP A 7 -15.147 -1.155 3.918 1.00 0.00 O ATOM 108 OD2 ASP A 7 -13.442 -0.746 2.616 1.00 0.00 O ATOM 0 H ASP A 7 -14.041 -5.393 5.170 1.00 0.00 H new ATOM 0 HA ASP A 7 -14.841 -3.824 3.696 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -13.316 -2.388 5.284 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -12.159 -2.380 3.968 1.00 0.00 H new ATOM 113 N SER A 8 -13.096 -5.468 2.093 1.00 0.00 N ATOM 114 CA SER A 8 -12.607 -6.010 0.786 1.00 0.00 C ATOM 115 C SER A 8 -13.315 -5.415 -0.445 1.00 0.00 C ATOM 116 O SER A 8 -12.784 -5.460 -1.537 1.00 0.00 O ATOM 117 CB SER A 8 -12.791 -7.539 0.801 1.00 0.00 C ATOM 118 OG SER A 8 -12.074 -7.984 1.947 1.00 0.00 O ATOM 0 H SER A 8 -13.302 -6.186 2.788 1.00 0.00 H new ATOM 0 HA SER A 8 -11.559 -5.727 0.690 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.845 -7.809 0.865 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.400 -7.993 -0.110 1.00 0.00 H new ATOM 0 HG SER A 8 -12.149 -8.958 2.022 1.00 0.00 H new ATOM 124 N GLY A 9 -14.489 -4.878 -0.223 1.00 0.00 N ATOM 125 CA GLY A 9 -15.292 -4.261 -1.325 1.00 0.00 C ATOM 126 C GLY A 9 -14.528 -3.143 -2.052 1.00 0.00 C ATOM 127 O GLY A 9 -14.781 -2.888 -3.214 1.00 0.00 O ATOM 0 H GLY A 9 -14.934 -4.840 0.694 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.572 -5.032 -2.043 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.217 -3.857 -0.914 1.00 0.00 H new ATOM 131 N TYR A 10 -13.618 -2.512 -1.350 1.00 0.00 N ATOM 132 CA TYR A 10 -12.811 -1.409 -1.947 1.00 0.00 C ATOM 133 C TYR A 10 -11.786 -1.961 -2.958 1.00 0.00 C ATOM 134 O TYR A 10 -11.714 -3.156 -3.179 1.00 0.00 O ATOM 135 CB TYR A 10 -12.114 -0.651 -0.776 1.00 0.00 C ATOM 136 CG TYR A 10 -10.726 -1.232 -0.431 1.00 0.00 C ATOM 137 CD1 TYR A 10 -10.539 -2.590 -0.241 1.00 0.00 C ATOM 138 CD2 TYR A 10 -9.637 -0.390 -0.308 1.00 0.00 C ATOM 139 CE1 TYR A 10 -9.292 -3.091 0.061 1.00 0.00 C ATOM 140 CE2 TYR A 10 -8.391 -0.893 -0.005 1.00 0.00 C ATOM 141 CZ TYR A 10 -8.209 -2.246 0.182 1.00 0.00 C ATOM 142 OH TYR A 10 -6.961 -2.749 0.484 1.00 0.00 O ATOM 0 H TYR A 10 -13.400 -2.720 -0.376 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.451 -0.723 -2.503 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.007 0.401 -1.042 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -12.750 -0.693 0.108 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -11.379 -3.263 -0.330 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.764 0.673 -0.451 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.161 -4.153 0.204 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.550 -0.222 0.087 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.314 -2.014 0.530 1.00 0.00 H new ATOM 152 N GLU A 11 -11.024 -1.065 -3.534 1.00 0.00 N ATOM 153 CA GLU A 11 -9.985 -1.449 -4.534 1.00 0.00 C ATOM 154 C GLU A 11 -9.208 -0.184 -4.882 1.00 0.00 C ATOM 155 O GLU A 11 -9.727 0.737 -5.483 1.00 0.00 O ATOM 156 CB GLU A 11 -10.657 -2.035 -5.811 1.00 0.00 C ATOM 157 CG GLU A 11 -9.617 -2.238 -6.947 1.00 0.00 C ATOM 158 CD GLU A 11 -8.516 -3.234 -6.524 1.00 0.00 C ATOM 159 OE1 GLU A 11 -7.549 -2.775 -5.935 1.00 0.00 O ATOM 160 OE2 GLU A 11 -8.701 -4.404 -6.813 1.00 0.00 O ATOM 0 H GLU A 11 -11.081 -0.064 -3.348 1.00 0.00 H new ATOM 0 HA GLU A 11 -9.321 -2.212 -4.128 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -11.130 -2.988 -5.572 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -11.446 -1.364 -6.151 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -10.119 -2.605 -7.842 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -9.165 -1.280 -7.205 1.00 0.00 H new ATOM 167 N VAL A 12 -7.969 -0.200 -4.477 1.00 0.00 N ATOM 168 CA VAL A 12 -7.053 0.944 -4.724 1.00 0.00 C ATOM 169 C VAL A 12 -6.508 0.891 -6.167 1.00 0.00 C ATOM 170 O VAL A 12 -5.753 1.746 -6.590 1.00 0.00 O ATOM 171 CB VAL A 12 -5.942 0.839 -3.675 1.00 0.00 C ATOM 172 CG1 VAL A 12 -4.823 1.882 -3.903 1.00 0.00 C ATOM 173 CG2 VAL A 12 -6.564 1.055 -2.281 1.00 0.00 C ATOM 0 H VAL A 12 -7.545 -0.979 -3.973 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.561 1.904 -4.632 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.489 -0.149 -3.755 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.058 1.769 -3.135 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.376 1.728 -4.885 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.245 2.886 -3.850 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.786 0.984 -1.521 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.025 2.042 -2.237 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.321 0.293 -2.098 1.00 0.00 H new ATOM 183 N HIS A 13 -6.926 -0.133 -6.870 1.00 0.00 N ATOM 184 CA HIS A 13 -6.521 -0.383 -8.291 1.00 0.00 C ATOM 185 C HIS A 13 -5.038 -0.780 -8.396 1.00 0.00 C ATOM 186 O HIS A 13 -4.571 -1.061 -9.483 1.00 0.00 O ATOM 187 CB HIS A 13 -6.793 0.897 -9.130 1.00 0.00 C ATOM 188 CG HIS A 13 -6.911 0.528 -10.612 1.00 0.00 C ATOM 189 ND1 HIS A 13 -5.913 0.373 -11.419 1.00 0.00 N ATOM 190 CD2 HIS A 13 -8.025 0.291 -11.398 1.00 0.00 C ATOM 191 CE1 HIS A 13 -6.348 0.066 -12.598 1.00 0.00 C ATOM 192 NE2 HIS A 13 -7.656 0.005 -12.631 1.00 0.00 N ATOM 0 H HIS A 13 -7.562 -0.839 -6.498 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.110 -1.215 -8.677 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.711 1.377 -8.791 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.986 1.615 -8.987 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.047 0.334 -11.052 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.711 -0.117 -13.450 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -8.253 -0.214 -13.429 1.00 0.00 H new ATOM 200 N HIS A 14 -4.362 -0.792 -7.265 1.00 0.00 N ATOM 201 CA HIS A 14 -2.903 -1.152 -7.159 1.00 0.00 C ATOM 202 C HIS A 14 -2.128 -0.890 -8.454 1.00 0.00 C ATOM 203 O HIS A 14 -1.699 -1.787 -9.154 1.00 0.00 O ATOM 204 CB HIS A 14 -2.796 -2.660 -6.742 1.00 0.00 C ATOM 205 CG HIS A 14 -3.925 -3.488 -7.369 1.00 0.00 C ATOM 206 ND1 HIS A 14 -4.094 -3.679 -8.635 1.00 0.00 N ATOM 207 CD2 HIS A 14 -4.967 -4.181 -6.778 1.00 0.00 C ATOM 208 CE1 HIS A 14 -5.140 -4.418 -8.830 1.00 0.00 C ATOM 209 NE2 HIS A 14 -5.714 -4.753 -7.702 1.00 0.00 N ATOM 0 H HIS A 14 -4.785 -0.555 -6.368 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.445 -0.512 -6.405 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.831 -3.059 -7.055 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.839 -2.744 -5.656 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -3.494 -3.305 -9.370 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -5.143 -4.244 -5.714 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.495 -4.721 -9.804 1.00 0.00 H new ATOM 217 N GLN A 15 -1.992 0.385 -8.706 1.00 0.00 N ATOM 218 CA GLN A 15 -1.274 0.869 -9.918 1.00 0.00 C ATOM 219 C GLN A 15 -0.319 2.021 -9.584 1.00 0.00 C ATOM 220 O GLN A 15 -0.058 2.886 -10.398 1.00 0.00 O ATOM 221 CB GLN A 15 -2.357 1.286 -10.928 1.00 0.00 C ATOM 222 CG GLN A 15 -3.283 2.377 -10.317 1.00 0.00 C ATOM 223 CD GLN A 15 -4.303 2.860 -11.359 1.00 0.00 C ATOM 224 OE1 GLN A 15 -4.079 2.821 -12.552 1.00 0.00 O ATOM 225 NE2 GLN A 15 -5.448 3.327 -10.944 1.00 0.00 N ATOM 0 H GLN A 15 -2.357 1.126 -8.108 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.642 0.087 -10.339 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.889 1.666 -11.836 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.949 0.417 -11.214 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.804 1.975 -9.448 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.684 3.218 -9.969 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.651 3.366 -9.945 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.140 3.653 -11.618 1.00 0.00 H new ATOM 234 N PHE A 16 0.168 1.975 -8.374 1.00 0.00 N ATOM 235 CA PHE A 16 1.120 3.005 -7.858 1.00 0.00 C ATOM 236 C PHE A 16 2.388 2.245 -7.490 1.00 0.00 C ATOM 237 O PHE A 16 3.487 2.603 -7.864 1.00 0.00 O ATOM 238 CB PHE A 16 0.519 3.688 -6.616 1.00 0.00 C ATOM 239 CG PHE A 16 1.575 4.618 -5.992 1.00 0.00 C ATOM 240 CD1 PHE A 16 1.749 5.903 -6.472 1.00 0.00 C ATOM 241 CD2 PHE A 16 2.369 4.180 -4.946 1.00 0.00 C ATOM 242 CE1 PHE A 16 2.699 6.736 -5.918 1.00 0.00 C ATOM 243 CE2 PHE A 16 3.319 5.012 -4.391 1.00 0.00 C ATOM 244 CZ PHE A 16 3.485 6.291 -4.877 1.00 0.00 C ATOM 0 H PHE A 16 -0.061 1.244 -7.700 1.00 0.00 H new ATOM 0 HA PHE A 16 1.324 3.783 -8.593 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.368 4.258 -6.893 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.203 2.938 -5.891 1.00 0.00 H new ATOM 0 HD1 PHE A 16 1.136 6.258 -7.287 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.244 3.179 -4.561 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.827 7.738 -6.300 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.933 4.661 -3.575 1.00 0.00 H new ATOM 0 HZ PHE A 16 4.229 6.943 -4.443 1.00 0.00 H new ATOM 254 N LEU A 17 2.166 1.190 -6.754 1.00 0.00 N ATOM 255 CA LEU A 17 3.274 0.312 -6.291 1.00 0.00 C ATOM 256 C LEU A 17 3.876 -0.298 -7.548 1.00 0.00 C ATOM 257 O LEU A 17 5.073 -0.448 -7.683 1.00 0.00 O ATOM 258 CB LEU A 17 2.704 -0.782 -5.379 1.00 0.00 C ATOM 259 CG LEU A 17 1.933 -0.133 -4.186 1.00 0.00 C ATOM 260 CD1 LEU A 17 0.408 -0.306 -4.383 1.00 0.00 C ATOM 261 CD2 LEU A 17 2.352 -0.810 -2.865 1.00 0.00 C ATOM 0 H LEU A 17 1.239 0.895 -6.448 1.00 0.00 H new ATOM 0 HA LEU A 17 4.027 0.859 -5.724 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.035 -1.428 -5.947 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.511 -1.411 -5.003 1.00 0.00 H new ATOM 0 HG LEU A 17 2.175 0.929 -4.148 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.121 0.150 -3.546 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.104 0.178 -5.311 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.165 -1.368 -4.431 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.812 -0.354 -2.035 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.117 -1.873 -2.911 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.424 -0.682 -2.714 1.00 0.00 H new ATOM 273 N VAL A 18 2.987 -0.624 -8.447 1.00 0.00 N ATOM 274 CA VAL A 18 3.400 -1.231 -9.738 1.00 0.00 C ATOM 275 C VAL A 18 4.056 -0.145 -10.582 1.00 0.00 C ATOM 276 O VAL A 18 5.109 -0.354 -11.153 1.00 0.00 O ATOM 277 CB VAL A 18 2.140 -1.810 -10.412 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.498 -2.453 -11.771 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.584 -2.895 -9.475 1.00 0.00 C ATOM 0 H VAL A 18 1.981 -0.493 -8.337 1.00 0.00 H new ATOM 0 HA VAL A 18 4.120 -2.039 -9.606 1.00 0.00 H new ATOM 0 HB VAL A 18 1.411 -1.019 -10.589 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.596 -2.856 -12.232 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.934 -1.699 -12.426 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.216 -3.258 -11.615 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.688 -3.332 -9.916 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.335 -3.672 -9.332 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.334 -2.451 -8.512 1.00 0.00 H new ATOM 289 N PHE A 19 3.413 0.994 -10.622 1.00 0.00 N ATOM 290 CA PHE A 19 3.953 2.147 -11.418 1.00 0.00 C ATOM 291 C PHE A 19 5.418 2.387 -11.020 1.00 0.00 C ATOM 292 O PHE A 19 6.236 2.786 -11.826 1.00 0.00 O ATOM 293 CB PHE A 19 3.099 3.396 -11.124 1.00 0.00 C ATOM 294 CG PHE A 19 3.674 4.615 -11.866 1.00 0.00 C ATOM 295 CD1 PHE A 19 3.530 4.731 -13.237 1.00 0.00 C ATOM 296 CD2 PHE A 19 4.344 5.607 -11.173 1.00 0.00 C ATOM 297 CE1 PHE A 19 4.048 5.822 -13.904 1.00 0.00 C ATOM 298 CE2 PHE A 19 4.861 6.697 -11.839 1.00 0.00 C ATOM 299 CZ PHE A 19 4.714 6.807 -13.205 1.00 0.00 C ATOM 0 H PHE A 19 2.535 1.179 -10.138 1.00 0.00 H new ATOM 0 HA PHE A 19 3.910 1.931 -12.485 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.069 3.223 -11.435 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.080 3.589 -10.051 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.009 3.963 -13.789 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.463 5.527 -10.103 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.932 5.905 -14.975 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.382 7.467 -11.289 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.119 7.662 -13.726 1.00 0.00 H new ATOM 309 N PHE A 20 5.677 2.122 -9.766 1.00 0.00 N ATOM 310 CA PHE A 20 7.034 2.284 -9.192 1.00 0.00 C ATOM 311 C PHE A 20 7.875 1.101 -9.657 1.00 0.00 C ATOM 312 O PHE A 20 8.948 1.288 -10.184 1.00 0.00 O ATOM 313 CB PHE A 20 6.916 2.314 -7.650 1.00 0.00 C ATOM 314 CG PHE A 20 6.876 3.770 -7.153 1.00 0.00 C ATOM 315 CD1 PHE A 20 5.916 4.648 -7.624 1.00 0.00 C ATOM 316 CD2 PHE A 20 7.800 4.222 -6.227 1.00 0.00 C ATOM 317 CE1 PHE A 20 5.877 5.952 -7.180 1.00 0.00 C ATOM 318 CE2 PHE A 20 7.762 5.527 -5.781 1.00 0.00 C ATOM 319 CZ PHE A 20 6.801 6.392 -6.258 1.00 0.00 C ATOM 0 H PHE A 20 4.978 1.790 -9.101 1.00 0.00 H new ATOM 0 HA PHE A 20 7.505 3.211 -9.518 1.00 0.00 H new ATOM 0 HB2 PHE A 20 6.014 1.789 -7.336 1.00 0.00 H new ATOM 0 HB3 PHE A 20 7.761 1.791 -7.202 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.190 4.308 -8.347 1.00 0.00 H new ATOM 0 HD2 PHE A 20 8.556 3.549 -5.851 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.123 6.628 -7.555 1.00 0.00 H new ATOM 0 HE2 PHE A 20 8.486 5.871 -5.057 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.772 7.414 -5.909 1.00 0.00 H new ATOM 329 N ALA A 21 7.353 -0.083 -9.460 1.00 0.00 N ATOM 330 CA ALA A 21 8.058 -1.341 -9.856 1.00 0.00 C ATOM 331 C ALA A 21 8.713 -1.257 -11.241 1.00 0.00 C ATOM 332 O ALA A 21 9.857 -1.626 -11.401 1.00 0.00 O ATOM 333 CB ALA A 21 7.038 -2.486 -9.826 1.00 0.00 C ATOM 0 H ALA A 21 6.441 -0.234 -9.029 1.00 0.00 H new ATOM 0 HA ALA A 21 8.870 -1.512 -9.149 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.528 -3.417 -10.112 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.631 -2.584 -8.820 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.230 -2.272 -10.525 1.00 0.00 H new ATOM 339 N GLU A 22 7.948 -0.753 -12.172 1.00 0.00 N ATOM 340 CA GLU A 22 8.407 -0.590 -13.593 1.00 0.00 C ATOM 341 C GLU A 22 9.750 0.147 -13.751 1.00 0.00 C ATOM 342 O GLU A 22 10.397 0.034 -14.774 1.00 0.00 O ATOM 343 CB GLU A 22 7.327 0.184 -14.381 1.00 0.00 C ATOM 344 CG GLU A 22 6.303 -0.791 -14.986 1.00 0.00 C ATOM 345 CD GLU A 22 5.252 -1.149 -13.925 1.00 0.00 C ATOM 346 OE1 GLU A 22 4.297 -0.394 -13.837 1.00 0.00 O ATOM 347 OE2 GLU A 22 5.466 -2.153 -13.264 1.00 0.00 O ATOM 0 H GLU A 22 6.993 -0.436 -12.006 1.00 0.00 H new ATOM 0 HA GLU A 22 8.560 -1.598 -13.979 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.822 0.889 -13.721 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.795 0.768 -15.173 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.821 -0.338 -15.853 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.805 -1.693 -15.335 1.00 0.00 H new ATOM 354 N ASP A 23 10.120 0.872 -12.730 1.00 0.00 N ATOM 355 CA ASP A 23 11.387 1.650 -12.725 1.00 0.00 C ATOM 356 C ASP A 23 12.009 1.683 -11.313 1.00 0.00 C ATOM 357 O ASP A 23 12.712 2.610 -10.963 1.00 0.00 O ATOM 358 CB ASP A 23 11.032 3.055 -13.231 1.00 0.00 C ATOM 359 CG ASP A 23 12.293 3.769 -13.751 1.00 0.00 C ATOM 360 OD1 ASP A 23 12.699 3.421 -14.849 1.00 0.00 O ATOM 361 OD2 ASP A 23 12.780 4.621 -13.025 1.00 0.00 O ATOM 0 H ASP A 23 9.576 0.958 -11.872 1.00 0.00 H new ATOM 0 HA ASP A 23 12.139 1.193 -13.368 1.00 0.00 H new ATOM 0 HB2 ASP A 23 10.290 2.986 -14.027 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.582 3.636 -12.426 1.00 0.00 H new ATOM 366 N VAL A 24 11.727 0.658 -10.546 1.00 0.00 N ATOM 367 CA VAL A 24 12.257 0.546 -9.148 1.00 0.00 C ATOM 368 C VAL A 24 12.810 -0.873 -8.929 1.00 0.00 C ATOM 369 O VAL A 24 13.708 -1.067 -8.132 1.00 0.00 O ATOM 370 CB VAL A 24 11.107 0.849 -8.154 1.00 0.00 C ATOM 371 CG1 VAL A 24 11.504 0.514 -6.696 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.710 2.348 -8.218 1.00 0.00 C ATOM 0 H VAL A 24 11.139 -0.123 -10.836 1.00 0.00 H new ATOM 0 HA VAL A 24 13.064 1.261 -8.985 1.00 0.00 H new ATOM 0 HB VAL A 24 10.266 0.221 -8.448 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.671 0.741 -6.031 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.751 -0.545 -6.620 1.00 0.00 H new ATOM 0 HG13 VAL A 24 12.370 1.110 -6.409 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.901 2.541 -7.513 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.571 2.964 -7.959 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.378 2.594 -9.227 1.00 0.00 H new ATOM 382 N GLY A 25 12.254 -1.816 -9.651 1.00 0.00 N ATOM 383 CA GLY A 25 12.680 -3.245 -9.551 1.00 0.00 C ATOM 384 C GLY A 25 11.522 -4.089 -9.008 1.00 0.00 C ATOM 385 O GLY A 25 10.392 -3.639 -8.964 1.00 0.00 O ATOM 0 H GLY A 25 11.504 -1.649 -10.322 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.984 -3.614 -10.531 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.546 -3.332 -8.895 1.00 0.00 H new ATOM 389 N SER A 26 11.847 -5.294 -8.613 1.00 0.00 N ATOM 390 CA SER A 26 10.827 -6.232 -8.061 1.00 0.00 C ATOM 391 C SER A 26 11.549 -7.375 -7.329 1.00 0.00 C ATOM 392 O SER A 26 11.550 -8.511 -7.767 1.00 0.00 O ATOM 393 CB SER A 26 9.964 -6.776 -9.230 1.00 0.00 C ATOM 394 OG SER A 26 8.938 -7.517 -8.587 1.00 0.00 O ATOM 0 H SER A 26 12.794 -5.672 -8.651 1.00 0.00 H new ATOM 0 HA SER A 26 10.173 -5.723 -7.353 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.553 -5.966 -9.833 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.551 -7.405 -9.899 1.00 0.00 H new ATOM 0 HG SER A 26 8.339 -7.899 -9.262 1.00 0.00 H new ATOM 400 N ASN A 27 12.149 -7.021 -6.220 1.00 0.00 N ATOM 401 CA ASN A 27 12.896 -8.022 -5.391 1.00 0.00 C ATOM 402 C ASN A 27 11.950 -9.142 -4.944 1.00 0.00 C ATOM 403 O ASN A 27 12.348 -10.283 -4.805 1.00 0.00 O ATOM 404 CB ASN A 27 13.488 -7.312 -4.157 1.00 0.00 C ATOM 405 CG ASN A 27 14.329 -6.101 -4.592 1.00 0.00 C ATOM 406 OD1 ASN A 27 15.084 -6.151 -5.542 1.00 0.00 O ATOM 407 ND2 ASN A 27 14.224 -4.988 -3.917 1.00 0.00 N ATOM 0 H ASN A 27 12.154 -6.071 -5.848 1.00 0.00 H new ATOM 0 HA ASN A 27 13.700 -8.459 -5.983 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.685 -6.987 -3.496 1.00 0.00 H new ATOM 0 HB3 ASN A 27 14.106 -8.008 -3.590 1.00 0.00 H new ATOM 0 HD21 ASN A 27 14.773 -4.173 -4.190 1.00 0.00 H new ATOM 0 HD22 ASN A 27 13.593 -4.934 -3.117 1.00 0.00 H new ATOM 414 N LYS A 28 10.719 -8.756 -4.735 1.00 0.00 N ATOM 415 CA LYS A 28 9.661 -9.716 -4.298 1.00 0.00 C ATOM 416 C LYS A 28 9.096 -10.455 -5.527 1.00 0.00 C ATOM 417 O LYS A 28 8.996 -9.808 -6.559 1.00 0.00 O ATOM 418 CB LYS A 28 8.540 -8.935 -3.589 1.00 0.00 C ATOM 419 CG LYS A 28 9.095 -8.242 -2.311 1.00 0.00 C ATOM 420 CD LYS A 28 8.844 -6.717 -2.371 1.00 0.00 C ATOM 421 CE LYS A 28 7.367 -6.415 -2.050 1.00 0.00 C ATOM 422 NZ LYS A 28 7.139 -4.941 -2.040 1.00 0.00 N ATOM 423 OXT LYS A 28 8.796 -11.626 -5.365 1.00 0.00 O ATOM 0 H LYS A 28 10.395 -7.796 -4.851 1.00 0.00 H new ATOM 0 HA LYS A 28 10.083 -10.449 -3.610 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.123 -8.188 -4.265 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.728 -9.611 -3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.617 -8.661 -1.426 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.163 -8.438 -2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.492 -6.205 -1.660 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.095 -6.337 -3.361 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.721 -6.886 -2.791 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.103 -6.839 -1.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.141 -4.746 -1.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.743 -4.501 -1.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.374 -4.547 -2.973 1.00 0.00 H new TER 437 LYS A 28