USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 256 hydrogens (15 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 NoAdj-H: A 17 CGU HN2 : A 17 CGU N : A 16 LEU C :(H bumps) USER MOD NoAdj-H: A 17 CGU H : A 17 CGU N : A 16 LEU C :(H bumps) USER MOD NoAdj-H: A 21 CGU HN2 : A 21 CGU N : A 20 ARG C :(H bumps) USER MOD NoAdj-H: A 21 CGU H : A 21 CGU N : A 20 ARG C :(H bumps) USER MOD NoAdj-H: A 24 CGU HN2 : A 24 CGU N : A 23 CYS C :(H bumps) USER MOD NoAdj-H: A 24 CGU H : A 24 CGU N : A 23 CYS C :(H bumps) USER MOD Set 1.1: A 26 ASN : amide:sc= -0.669 K(o=-1.1,f=-4.6!) USER MOD Set 1.2: A 46 TYR OH : rot 30:sc= -0.393 USER MOD Single : A 17 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 17 CGUOE22 : rot 180:sc= -0.0055 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CGUOE12 : rot -24:sc= 0.531 USER MOD Single : A 21 CGUOE22 : rot 66:sc= -0.823! USER MOD Single : A 24 CGUOE12 : rot 156:sc= 0.0476 USER MOD Single : A 24 CGUOE22 : rot 180:sc= -0.0118 USER MOD Single : A 35 HIS :FLIP no HD1:sc= -0.783 F(o=-2.7,f=-0.78) USER MOD Single : A 39 GLN : amide:sc= -1.22 K(o=-1.2,f=-3.2!) USER MOD Single : A 42 TYR OH : rot 83:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 16 -3.969 -0.183 6.397 1.00 0.00 N ATOM 2 CA LEU A 16 -3.814 0.438 5.078 1.00 0.00 C ATOM 3 C LEU A 16 -3.143 1.809 5.198 1.00 0.00 C ATOM 4 O LEU A 16 -2.031 2.002 4.705 1.00 0.00 O ATOM 5 CB LEU A 16 -5.171 0.561 4.369 1.00 0.00 C ATOM 6 CG LEU A 16 -5.109 0.634 2.839 1.00 0.00 C ATOM 7 CD1 LEU A 16 -6.506 0.787 2.257 1.00 0.00 C ATOM 8 CD2 LEU A 16 -4.214 1.775 2.380 1.00 0.00 C ATOM 0 HA LEU A 16 -3.172 -0.205 4.476 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.788 -0.293 4.650 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.675 1.454 4.738 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.679 -0.299 2.475 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.444 0.837 1.170 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.116 -0.068 2.546 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.960 1.702 2.637 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.189 1.802 1.291 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.606 2.719 2.758 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.205 1.622 2.762 1.00 0.00 H new HETATM 20 N CGU A 17 -3.823 2.754 5.860 1.00 0.00 N HETATM 21 CA CGU A 17 -3.300 4.110 6.059 1.00 0.00 C HETATM 22 C CGU A 17 -3.269 4.895 4.746 1.00 0.00 C HETATM 23 O CGU A 17 -3.177 4.313 3.665 1.00 0.00 O HETATM 24 CB CGU A 17 -1.893 4.067 6.676 1.00 0.00 C HETATM 25 CG CGU A 17 -1.923 3.291 7.999 1.00 0.00 C HETATM 26 CD1 CGU A 17 -2.855 3.991 8.993 1.00 0.00 C HETATM 27 CD2 CGU A 17 -0.510 3.209 8.582 1.00 0.00 C HETATM 28 OE11 CGU A 17 -3.690 3.275 9.586 1.00 0.00 O HETATM 29 OE12 CGU A 17 -2.710 5.224 9.137 1.00 0.00 O HETATM 30 OE21 CGU A 17 -0.191 2.141 9.147 1.00 0.00 O HETATM 31 OE22 CGU A 17 0.219 4.216 8.451 1.00 0.00 O HETATM 0 HE22 CGU A 17 1.091 4.044 8.864 1.00 0.00 H new HETATM 0 HE12 CGU A 17 -3.492 5.594 9.597 1.00 0.00 H new HETATM 0 HG CGU A 17 -2.294 2.283 7.813 1.00 0.00 H new HETATM 0 HB3 CGU A 17 -1.198 3.594 5.983 1.00 0.00 H new HETATM 0 HB2 CGU A 17 -1.531 5.081 6.848 1.00 0.00 H new HETATM 0 HA CGU A 17 -3.973 4.621 6.748 1.00 0.00 H new ATOM 37 N PRO A 18 -3.342 6.240 4.828 1.00 0.00 N ATOM 38 CA PRO A 18 -3.317 7.109 3.644 1.00 0.00 C ATOM 39 C PRO A 18 -1.953 7.099 2.953 1.00 0.00 C ATOM 40 O PRO A 18 -1.119 7.979 3.178 1.00 0.00 O ATOM 41 CB PRO A 18 -3.635 8.497 4.213 1.00 0.00 C ATOM 42 CG PRO A 18 -3.203 8.431 5.636 1.00 0.00 C ATOM 43 CD PRO A 18 -3.450 7.016 6.079 1.00 0.00 C ATOM 0 HA PRO A 18 -4.022 6.785 2.878 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -3.100 9.278 3.673 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.698 8.724 4.132 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.150 8.693 5.737 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.767 9.135 6.248 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.716 6.692 6.817 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.433 6.904 6.537 1.00 0.00 H new ATOM 51 N LYS A 19 -1.732 6.083 2.120 1.00 0.00 N ATOM 52 CA LYS A 19 -0.470 5.934 1.397 1.00 0.00 C ATOM 53 C LYS A 19 -0.641 6.184 -0.105 1.00 0.00 C ATOM 54 O LYS A 19 0.344 6.370 -0.819 1.00 0.00 O ATOM 55 CB LYS A 19 0.103 4.532 1.631 1.00 0.00 C ATOM 56 CG LYS A 19 0.304 4.191 3.101 1.00 0.00 C ATOM 57 CD LYS A 19 1.268 5.156 3.774 1.00 0.00 C ATOM 58 CE LYS A 19 1.432 4.841 5.253 1.00 0.00 C ATOM 59 NZ LYS A 19 2.371 5.783 5.923 1.00 0.00 N ATOM 0 H LYS A 19 -2.413 5.348 1.929 1.00 0.00 H new ATOM 0 HA LYS A 19 0.223 6.683 1.781 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.566 3.796 1.185 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.059 4.449 1.114 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.656 4.218 3.616 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.685 3.174 3.190 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.239 5.105 3.281 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.904 6.177 3.657 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.460 4.888 5.744 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.798 3.821 5.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.454 5.533 6.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.306 5.720 5.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.009 6.754 5.836 1.00 0.00 H new ATOM 73 N ARG A 20 -1.891 6.190 -0.581 1.00 0.00 N ATOM 74 CA ARG A 20 -2.169 6.418 -1.998 1.00 0.00 C ATOM 75 C ARG A 20 -2.173 7.908 -2.357 1.00 0.00 C ATOM 76 O ARG A 20 -2.448 8.263 -3.504 1.00 0.00 O ATOM 77 CB ARG A 20 -3.508 5.783 -2.395 1.00 0.00 C ATOM 78 CG ARG A 20 -3.465 4.264 -2.508 1.00 0.00 C ATOM 79 CD ARG A 20 -3.189 3.594 -1.167 1.00 0.00 C ATOM 80 NE ARG A 20 -4.221 3.894 -0.172 1.00 0.00 N ATOM 81 CZ ARG A 20 -5.489 3.477 -0.251 1.00 0.00 C ATOM 82 NH1 ARG A 20 -5.886 2.691 -1.250 1.00 0.00 N ATOM 83 NH2 ARG A 20 -6.360 3.834 0.685 1.00 0.00 N ATOM 0 H ARG A 20 -2.721 6.040 -0.007 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.363 5.945 -2.558 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.262 6.061 -1.659 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.826 6.199 -3.351 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.415 3.904 -2.903 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.693 3.976 -3.222 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.127 2.515 -1.309 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.220 3.923 -0.792 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.955 4.458 0.635 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.220 2.400 -1.966 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.856 2.379 -1.299 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.061 4.425 1.461 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.328 3.518 0.628 1.00 0.00 H new HETATM 97 N CGU A 21 -1.857 8.781 -1.388 1.00 0.00 N HETATM 98 CA CGU A 21 -1.824 10.226 -1.653 1.00 0.00 C HETATM 99 C CGU A 21 -0.849 10.550 -2.792 1.00 0.00 C HETATM 100 O CGU A 21 -1.038 11.531 -3.512 1.00 0.00 O HETATM 101 CB CGU A 21 -1.496 11.062 -0.390 1.00 0.00 C HETATM 102 CG CGU A 21 -0.589 10.290 0.580 1.00 0.00 C HETATM 103 CD1 CGU A 21 -0.356 11.131 1.838 1.00 0.00 C HETATM 104 CD2 CGU A 21 0.754 9.988 -0.086 1.00 0.00 C HETATM 105 OE11 CGU A 21 -0.826 10.692 2.909 1.00 0.00 O HETATM 106 OE12 CGU A 21 0.286 12.195 1.699 1.00 0.00 O HETATM 107 OE21 CGU A 21 1.397 10.962 -0.533 1.00 0.00 O HETATM 108 OE22 CGU A 21 1.109 8.790 -0.130 1.00 0.00 O HETATM 0 HE22 CGU A 21 0.501 8.290 -0.714 1.00 0.00 H new HETATM 0 HE12 CGU A 21 0.853 12.133 0.902 1.00 0.00 H new HETATM 0 HG CGU A 21 -1.073 9.351 0.850 1.00 0.00 H new HETATM 0 HB3 CGU A 21 -1.007 11.991 -0.685 1.00 0.00 H new HETATM 0 HB2 CGU A 21 -2.422 11.336 0.116 1.00 0.00 H new HETATM 0 HA CGU A 21 -2.830 10.510 -1.961 1.00 0.00 H new ATOM 114 N VAL A 22 0.168 9.698 -2.976 1.00 0.00 N ATOM 115 CA VAL A 22 1.137 9.876 -4.056 1.00 0.00 C ATOM 116 C VAL A 22 0.621 9.199 -5.324 1.00 0.00 C ATOM 117 O VAL A 22 0.734 9.744 -6.423 1.00 0.00 O ATOM 118 CB VAL A 22 2.520 9.282 -3.704 1.00 0.00 C ATOM 119 CG1 VAL A 22 3.511 9.518 -4.835 1.00 0.00 C ATOM 120 CG2 VAL A 22 3.047 9.866 -2.402 1.00 0.00 C ATOM 0 H VAL A 22 0.338 8.881 -2.390 1.00 0.00 H new ATOM 0 HA VAL A 22 1.257 10.948 -4.210 1.00 0.00 H new ATOM 0 HB VAL A 22 2.400 8.207 -3.570 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.478 9.092 -4.566 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.145 9.042 -5.745 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.621 10.589 -5.005 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.021 9.432 -2.177 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.146 10.947 -2.502 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.352 9.638 -1.594 1.00 0.00 H new ATOM 130 N CYS A 23 0.044 8.005 -5.148 1.00 0.00 N ATOM 131 CA CYS A 23 -0.511 7.231 -6.256 1.00 0.00 C ATOM 132 C CYS A 23 -1.578 8.028 -7.014 1.00 0.00 C ATOM 133 O CYS A 23 -1.772 7.824 -8.212 1.00 0.00 O ATOM 134 CB CYS A 23 -1.108 5.923 -5.728 1.00 0.00 C ATOM 135 SG CYS A 23 -1.780 4.829 -7.018 1.00 0.00 S ATOM 0 H CYS A 23 -0.049 7.553 -4.238 1.00 0.00 H new ATOM 0 HA CYS A 23 0.297 7.007 -6.952 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.339 5.383 -5.176 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.902 6.160 -5.020 1.00 0.00 H new HETATM 140 N CGU A 24 -2.261 8.938 -6.311 1.00 0.00 N HETATM 141 CA CGU A 24 -3.299 9.770 -6.924 1.00 0.00 C HETATM 142 C CGU A 24 -2.737 10.570 -8.101 1.00 0.00 C HETATM 143 O CGU A 24 -3.403 10.724 -9.127 1.00 0.00 O HETATM 144 CB CGU A 24 -3.904 10.723 -5.885 1.00 0.00 C HETATM 145 CG CGU A 24 -4.840 9.950 -4.949 1.00 0.00 C HETATM 146 CD1 CGU A 24 -5.993 9.337 -5.751 1.00 0.00 C HETATM 147 CD2 CGU A 24 -5.397 10.895 -3.881 1.00 0.00 C HETATM 148 OE11 CGU A 24 -6.548 10.070 -6.598 1.00 0.00 O HETATM 149 OE12 CGU A 24 -6.291 8.150 -5.498 1.00 0.00 O HETATM 150 OE21 CGU A 24 -5.950 11.943 -4.282 1.00 0.00 O HETATM 151 OE22 CGU A 24 -5.255 10.549 -2.689 1.00 0.00 O HETATM 0 HE22 CGU A 24 -5.645 11.230 -2.102 1.00 0.00 H new HETATM 0 HE12 CGU A 24 -7.223 7.985 -5.752 1.00 0.00 H new HETATM 0 HG CGU A 24 -4.279 9.150 -4.465 1.00 0.00 H new HETATM 0 HB3 CGU A 24 -3.110 11.198 -5.308 1.00 0.00 H new HETATM 0 HB2 CGU A 24 -4.454 11.520 -6.386 1.00 0.00 H new HETATM 0 HA CGU A 24 -4.081 9.109 -7.299 1.00 0.00 H new ATOM 157 N LEU A 25 -1.504 11.064 -7.951 1.00 0.00 N ATOM 158 CA LEU A 25 -0.845 11.834 -9.009 1.00 0.00 C ATOM 159 C LEU A 25 -0.621 10.967 -10.248 1.00 0.00 C ATOM 160 O LEU A 25 -0.716 11.451 -11.378 1.00 0.00 O ATOM 161 CB LEU A 25 0.493 12.406 -8.519 1.00 0.00 C ATOM 162 CG LEU A 25 0.393 13.549 -7.501 1.00 0.00 C ATOM 163 CD1 LEU A 25 -0.426 14.700 -8.066 1.00 0.00 C ATOM 164 CD2 LEU A 25 -0.203 13.059 -6.189 1.00 0.00 C ATOM 0 H LEU A 25 -0.943 10.944 -7.108 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.500 12.664 -9.275 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.072 11.597 -8.074 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.054 12.761 -9.383 1.00 0.00 H new ATOM 0 HG LEU A 25 1.401 13.911 -7.299 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.485 15.501 -7.329 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.050 15.075 -8.972 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.431 14.350 -8.303 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.263 13.888 -5.484 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.202 12.663 -6.369 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.429 12.274 -5.773 1.00 0.00 H new ATOM 176 N ASN A 26 -0.339 9.682 -10.024 1.00 0.00 N ATOM 177 CA ASN A 26 -0.119 8.730 -11.110 1.00 0.00 C ATOM 178 C ASN A 26 -1.229 7.673 -11.114 1.00 0.00 C ATOM 179 O ASN A 26 -1.059 6.584 -10.565 1.00 0.00 O ATOM 180 CB ASN A 26 1.262 8.069 -10.977 1.00 0.00 C ATOM 181 CG ASN A 26 1.501 7.458 -9.605 1.00 0.00 C ATOM 182 OD1 ASN A 26 1.535 8.163 -8.597 1.00 0.00 O ATOM 183 ND2 ASN A 26 1.668 6.140 -9.558 1.00 0.00 N ATOM 0 H ASN A 26 -0.258 9.276 -9.092 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.146 9.267 -12.058 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.361 7.293 -11.736 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.034 8.812 -11.177 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.831 5.678 -8.663 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.633 5.591 -10.417 1.00 0.00 H new ATOM 190 N PRO A 27 -2.395 8.003 -11.718 1.00 0.00 N ATOM 191 CA PRO A 27 -3.563 7.106 -11.784 1.00 0.00 C ATOM 192 C PRO A 27 -3.215 5.672 -12.188 1.00 0.00 C ATOM 193 O PRO A 27 -3.262 5.312 -13.367 1.00 0.00 O ATOM 194 CB PRO A 27 -4.446 7.769 -12.841 1.00 0.00 C ATOM 195 CG PRO A 27 -4.132 9.218 -12.727 1.00 0.00 C ATOM 196 CD PRO A 27 -2.673 9.301 -12.369 1.00 0.00 C ATOM 0 HA PRO A 27 -4.036 6.994 -10.809 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.223 7.391 -13.839 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.502 7.575 -12.655 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.333 9.736 -13.665 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -4.748 9.692 -11.963 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -2.052 9.446 -13.253 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -2.473 10.136 -11.698 1.00 0.00 H new ATOM 204 N ASP A 28 -2.880 4.860 -11.187 1.00 0.00 N ATOM 205 CA ASP A 28 -2.531 3.456 -11.394 1.00 0.00 C ATOM 206 C ASP A 28 -3.373 2.577 -10.472 1.00 0.00 C ATOM 207 O ASP A 28 -4.124 1.715 -10.932 1.00 0.00 O ATOM 208 CB ASP A 28 -1.038 3.223 -11.115 1.00 0.00 C ATOM 209 CG ASP A 28 -0.104 3.934 -12.087 1.00 0.00 C ATOM 210 OD1 ASP A 28 -0.589 4.532 -13.071 1.00 0.00 O ATOM 211 OD2 ASP A 28 1.123 3.880 -11.864 1.00 0.00 O ATOM 0 H ASP A 28 -2.843 5.156 -10.212 1.00 0.00 H new ATOM 0 HA ASP A 28 -2.734 3.195 -12.432 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.813 3.556 -10.102 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.836 2.153 -11.151 1.00 0.00 H new ATOM 216 N CYS A 29 -3.251 2.824 -9.166 1.00 0.00 N ATOM 217 CA CYS A 29 -4.006 2.083 -8.159 1.00 0.00 C ATOM 218 C CYS A 29 -5.456 2.564 -8.132 1.00 0.00 C ATOM 219 O CYS A 29 -6.384 1.757 -8.085 1.00 0.00 O ATOM 220 CB CYS A 29 -3.367 2.243 -6.773 1.00 0.00 C ATOM 221 SG CYS A 29 -3.375 3.949 -6.124 1.00 0.00 S ATOM 0 H CYS A 29 -2.631 3.537 -8.781 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.988 1.026 -8.423 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.892 1.598 -6.069 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.336 1.891 -6.820 1.00 0.00 H new ATOM 226 N ASP A 30 -5.640 3.887 -8.189 1.00 0.00 N ATOM 227 CA ASP A 30 -6.976 4.479 -8.199 1.00 0.00 C ATOM 228 C ASP A 30 -7.673 4.146 -9.518 1.00 0.00 C ATOM 229 O ASP A 30 -8.870 3.854 -9.545 1.00 0.00 O ATOM 230 CB ASP A 30 -6.886 6.002 -8.014 1.00 0.00 C ATOM 231 CG ASP A 30 -8.235 6.669 -7.777 1.00 0.00 C ATOM 232 OD1 ASP A 30 -9.253 5.953 -7.643 1.00 0.00 O ATOM 233 OD2 ASP A 30 -8.270 7.916 -7.715 1.00 0.00 O ATOM 0 H ASP A 30 -4.879 4.565 -8.229 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.556 4.066 -7.374 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.230 6.219 -7.171 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -6.424 6.440 -8.899 1.00 0.00 H new ATOM 238 N GLU A 31 -6.898 4.172 -10.607 1.00 0.00 N ATOM 239 CA GLU A 31 -7.410 3.856 -11.938 1.00 0.00 C ATOM 240 C GLU A 31 -7.927 2.412 -11.999 1.00 0.00 C ATOM 241 O GLU A 31 -8.761 2.083 -12.845 1.00 0.00 O ATOM 242 CB GLU A 31 -6.310 4.068 -12.982 1.00 0.00 C ATOM 243 CG GLU A 31 -6.762 3.828 -14.415 1.00 0.00 C ATOM 244 CD GLU A 31 -5.651 4.058 -15.423 1.00 0.00 C ATOM 245 OE1 GLU A 31 -4.628 3.342 -15.357 1.00 0.00 O ATOM 246 OE2 GLU A 31 -5.802 4.956 -16.278 1.00 0.00 O ATOM 0 H GLU A 31 -5.907 4.411 -10.588 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.244 4.524 -12.154 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.934 5.087 -12.896 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.477 3.401 -12.758 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.128 2.806 -14.510 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.598 4.489 -14.644 1.00 0.00 H new ATOM 253 N LEU A 32 -7.431 1.560 -11.091 1.00 0.00 N ATOM 254 CA LEU A 32 -7.845 0.156 -11.029 1.00 0.00 C ATOM 255 C LEU A 32 -9.363 0.029 -10.853 1.00 0.00 C ATOM 256 O LEU A 32 -9.957 -0.973 -11.253 1.00 0.00 O ATOM 257 CB LEU A 32 -7.125 -0.551 -9.875 1.00 0.00 C ATOM 258 CG LEU A 32 -7.330 -2.066 -9.802 1.00 0.00 C ATOM 259 CD1 LEU A 32 -6.788 -2.739 -11.054 1.00 0.00 C ATOM 260 CD2 LEU A 32 -6.663 -2.633 -8.556 1.00 0.00 C ATOM 0 H LEU A 32 -6.740 1.822 -10.388 1.00 0.00 H new ATOM 0 HA LEU A 32 -7.573 -0.318 -11.972 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -6.057 -0.350 -9.958 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -7.460 -0.111 -8.936 1.00 0.00 H new ATOM 0 HG LEU A 32 -8.399 -2.268 -9.742 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.943 -3.816 -10.984 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.310 -2.353 -11.930 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.722 -2.531 -11.147 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.818 -3.711 -8.519 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.594 -2.421 -8.587 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.099 -2.173 -7.669 1.00 0.00 H new ATOM 272 N ALA A 33 -9.985 1.054 -10.257 1.00 0.00 N ATOM 273 CA ALA A 33 -11.432 1.064 -10.033 1.00 0.00 C ATOM 274 C ALA A 33 -12.226 1.021 -11.343 1.00 0.00 C ATOM 275 O ALA A 33 -13.434 0.775 -11.329 1.00 0.00 O ATOM 276 CB ALA A 33 -11.827 2.288 -9.219 1.00 0.00 C ATOM 0 H ALA A 33 -9.505 1.889 -9.921 1.00 0.00 H new ATOM 0 HA ALA A 33 -11.680 0.160 -9.477 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -12.905 2.286 -9.058 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -11.316 2.265 -8.256 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -11.543 3.191 -9.759 1.00 0.00 H new ATOM 282 N ASP A 34 -11.549 1.264 -12.468 1.00 0.00 N ATOM 283 CA ASP A 34 -12.190 1.258 -13.781 1.00 0.00 C ATOM 284 C ASP A 34 -12.954 -0.044 -14.050 1.00 0.00 C ATOM 285 O ASP A 34 -13.998 -0.021 -14.704 1.00 0.00 O ATOM 286 CB ASP A 34 -11.142 1.479 -14.878 1.00 0.00 C ATOM 287 CG ASP A 34 -11.746 1.499 -16.271 1.00 0.00 C ATOM 288 OD1 ASP A 34 -12.576 2.391 -16.548 1.00 0.00 O ATOM 289 OD2 ASP A 34 -11.391 0.620 -17.084 1.00 0.00 O ATOM 0 H ASP A 34 -10.550 1.469 -12.493 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.915 2.072 -13.790 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -10.626 2.422 -14.697 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -10.392 0.690 -14.823 1.00 0.00 H new ATOM 294 N HIS A 35 -12.428 -1.178 -13.570 1.00 0.00 N ATOM 295 CA HIS A 35 -13.084 -2.468 -13.806 1.00 0.00 C ATOM 296 C HIS A 35 -13.253 -3.327 -12.541 1.00 0.00 C ATOM 297 O HIS A 35 -13.949 -4.343 -12.589 1.00 0.00 O ATOM 298 CB HIS A 35 -12.324 -3.262 -14.878 1.00 0.00 C ATOM 299 CG HIS A 35 -10.907 -3.608 -14.520 1.00 0.00 C ATOM 300 ND1 HIS A 35 -10.173 -3.341 -13.414 1.00 0.00 N flip ATOM 301 CD2 HIS A 35 -10.079 -4.324 -15.359 1.00 0.00 C flip ATOM 302 CE1 HIS A 35 -8.931 -3.896 -13.603 1.00 0.00 C flip ATOM 303 NE2 HIS A 35 -8.902 -4.483 -14.784 1.00 0.00 N flip ATOM 0 H HIS A 35 -11.567 -1.229 -13.026 1.00 0.00 H new ATOM 0 HA HIS A 35 -14.091 -2.231 -14.151 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -12.868 -4.184 -15.081 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -12.320 -2.685 -15.803 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -10.352 -4.697 -16.335 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.112 -3.858 -12.900 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.104 -4.976 -15.185 1.00 0.00 H new ATOM 312 N ILE A 36 -12.633 -2.945 -11.416 1.00 0.00 N ATOM 313 CA ILE A 36 -12.764 -3.737 -10.188 1.00 0.00 C ATOM 314 C ILE A 36 -12.942 -2.868 -8.936 1.00 0.00 C ATOM 315 O ILE A 36 -13.865 -3.097 -8.153 1.00 0.00 O ATOM 316 CB ILE A 36 -11.572 -4.707 -9.992 1.00 0.00 C ATOM 317 CG1 ILE A 36 -10.239 -3.952 -9.920 1.00 0.00 C ATOM 318 CG2 ILE A 36 -11.541 -5.739 -11.112 1.00 0.00 C ATOM 319 CD1 ILE A 36 -9.040 -4.857 -9.734 1.00 0.00 C ATOM 0 H ILE A 36 -12.049 -2.113 -11.331 1.00 0.00 H new ATOM 0 HA ILE A 36 -13.673 -4.325 -10.317 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.712 -5.221 -9.041 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -10.109 -3.373 -10.835 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.278 -3.240 -9.095 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.698 -6.414 -10.962 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -12.469 -6.310 -11.106 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -11.433 -5.232 -12.071 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -8.133 -4.255 -9.692 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -9.147 -5.417 -8.805 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.975 -5.552 -10.571 1.00 0.00 H new ATOM 331 N GLY A 37 -12.065 -1.880 -8.748 1.00 0.00 N ATOM 332 CA GLY A 37 -12.164 -1.009 -7.583 1.00 0.00 C ATOM 333 C GLY A 37 -11.553 -1.619 -6.335 1.00 0.00 C ATOM 334 O GLY A 37 -12.237 -1.790 -5.325 1.00 0.00 O ATOM 0 H GLY A 37 -11.291 -1.668 -9.378 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.667 -0.063 -7.800 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -13.213 -0.782 -7.394 1.00 0.00 H new ATOM 338 N PHE A 38 -10.263 -1.948 -6.408 1.00 0.00 N ATOM 339 CA PHE A 38 -9.552 -2.544 -5.276 1.00 0.00 C ATOM 340 C PHE A 38 -8.404 -1.655 -4.796 1.00 0.00 C ATOM 341 O PHE A 38 -8.123 -1.598 -3.597 1.00 0.00 O ATOM 342 CB PHE A 38 -9.010 -3.930 -5.648 1.00 0.00 C ATOM 343 CG PHE A 38 -10.072 -4.988 -5.765 1.00 0.00 C ATOM 344 CD1 PHE A 38 -11.113 -4.852 -6.668 1.00 0.00 C ATOM 345 CD2 PHE A 38 -10.026 -6.121 -4.969 1.00 0.00 C ATOM 346 CE1 PHE A 38 -12.088 -5.823 -6.775 1.00 0.00 C ATOM 347 CE2 PHE A 38 -10.999 -7.097 -5.071 1.00 0.00 C ATOM 348 CZ PHE A 38 -12.032 -6.948 -5.976 1.00 0.00 C ATOM 0 H PHE A 38 -9.688 -1.812 -7.240 1.00 0.00 H new ATOM 0 HA PHE A 38 -10.269 -2.643 -4.461 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.476 -3.858 -6.596 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -8.284 -4.239 -4.896 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -11.163 -3.975 -7.296 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -9.220 -6.243 -4.260 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -12.894 -5.703 -7.483 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -10.952 -7.975 -4.444 1.00 0.00 H new ATOM 0 HZ PHE A 38 -12.794 -7.709 -6.058 1.00 0.00 H new ATOM 358 N GLN A 39 -7.732 -0.978 -5.735 1.00 0.00 N ATOM 359 CA GLN A 39 -6.603 -0.106 -5.406 1.00 0.00 C ATOM 360 C GLN A 39 -5.463 -0.907 -4.766 1.00 0.00 C ATOM 361 O GLN A 39 -4.678 -0.375 -3.978 1.00 0.00 O ATOM 362 CB GLN A 39 -7.046 1.036 -4.478 1.00 0.00 C ATOM 363 CG GLN A 39 -7.799 2.162 -5.180 1.00 0.00 C ATOM 364 CD GLN A 39 -9.068 1.703 -5.881 1.00 0.00 C ATOM 365 OE1 GLN A 39 -9.017 1.018 -6.903 1.00 0.00 O ATOM 366 NE2 GLN A 39 -10.219 2.079 -5.332 1.00 0.00 N ATOM 0 H GLN A 39 -7.953 -1.019 -6.730 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.235 0.331 -6.334 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.681 0.625 -3.693 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.165 1.453 -3.990 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.055 2.928 -4.448 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -7.139 2.628 -5.911 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.218 2.647 -4.485 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -11.103 1.800 -5.758 1.00 0.00 H new ATOM 375 N GLU A 40 -5.378 -2.192 -5.125 1.00 0.00 N ATOM 376 CA GLU A 40 -4.339 -3.080 -4.606 1.00 0.00 C ATOM 377 C GLU A 40 -3.071 -3.006 -5.462 1.00 0.00 C ATOM 378 O GLU A 40 -1.985 -3.364 -5.002 1.00 0.00 O ATOM 379 CB GLU A 40 -4.853 -4.523 -4.552 1.00 0.00 C ATOM 380 CG GLU A 40 -5.280 -5.076 -5.905 1.00 0.00 C ATOM 381 CD GLU A 40 -5.812 -6.495 -5.820 1.00 0.00 C ATOM 382 OE1 GLU A 40 -5.044 -7.396 -5.420 1.00 0.00 O ATOM 383 OE2 GLU A 40 -6.997 -6.704 -6.153 1.00 0.00 O ATOM 0 H GLU A 40 -6.022 -2.640 -5.777 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.089 -2.752 -3.597 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.072 -5.162 -4.139 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.699 -4.572 -3.867 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.048 -4.430 -6.330 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.430 -5.052 -6.587 1.00 0.00 H new ATOM 390 N ALA A 41 -3.218 -2.538 -6.708 1.00 0.00 N ATOM 391 CA ALA A 41 -2.091 -2.412 -7.631 1.00 0.00 C ATOM 392 C ALA A 41 -0.968 -1.556 -7.040 1.00 0.00 C ATOM 393 O ALA A 41 0.199 -1.753 -7.372 1.00 0.00 O ATOM 394 CB ALA A 41 -2.560 -1.826 -8.956 1.00 0.00 C ATOM 0 H ALA A 41 -4.112 -2.240 -7.098 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.689 -3.411 -7.802 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.712 -1.737 -9.635 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.311 -2.481 -9.398 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.993 -0.840 -8.785 1.00 0.00 H new ATOM 400 N TYR A 42 -1.330 -0.610 -6.163 1.00 0.00 N ATOM 401 CA TYR A 42 -0.358 0.279 -5.515 1.00 0.00 C ATOM 402 C TYR A 42 0.881 -0.489 -5.042 1.00 0.00 C ATOM 403 O TYR A 42 2.009 -0.047 -5.257 1.00 0.00 O ATOM 404 CB TYR A 42 -1.027 0.999 -4.335 1.00 0.00 C ATOM 405 CG TYR A 42 -0.115 1.931 -3.564 1.00 0.00 C ATOM 406 CD1 TYR A 42 0.891 1.434 -2.746 1.00 0.00 C ATOM 407 CD2 TYR A 42 -0.265 3.309 -3.653 1.00 0.00 C ATOM 408 CE1 TYR A 42 1.719 2.282 -2.037 1.00 0.00 C ATOM 409 CE2 TYR A 42 0.561 4.164 -2.950 1.00 0.00 C ATOM 410 CZ TYR A 42 1.551 3.645 -2.142 1.00 0.00 C ATOM 411 OH TYR A 42 2.375 4.493 -1.437 1.00 0.00 O ATOM 0 H TYR A 42 -2.297 -0.441 -5.885 1.00 0.00 H new ATOM 0 HA TYR A 42 -0.025 1.014 -6.247 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -1.876 1.571 -4.710 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -1.424 0.251 -3.649 1.00 0.00 H new ATOM 0 HD1 TYR A 42 1.028 0.366 -2.663 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.041 3.719 -4.283 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.495 1.878 -1.403 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.432 5.233 -3.033 1.00 0.00 H new ATOM 0 HH TYR A 42 3.210 4.625 -1.933 1.00 0.00 H new ATOM 421 N ARG A 43 0.657 -1.642 -4.407 1.00 0.00 N ATOM 422 CA ARG A 43 1.747 -2.485 -3.904 1.00 0.00 C ATOM 423 C ARG A 43 2.724 -2.869 -5.019 1.00 0.00 C ATOM 424 O ARG A 43 3.936 -2.932 -4.802 1.00 0.00 O ATOM 425 CB ARG A 43 1.177 -3.761 -3.275 1.00 0.00 C ATOM 426 CG ARG A 43 0.233 -3.508 -2.109 1.00 0.00 C ATOM 427 CD ARG A 43 -0.404 -4.798 -1.615 1.00 0.00 C ATOM 428 NE ARG A 43 -1.219 -5.443 -2.646 1.00 0.00 N ATOM 429 CZ ARG A 43 -1.874 -6.594 -2.471 1.00 0.00 C ATOM 430 NH1 ARG A 43 -1.821 -7.231 -1.303 1.00 0.00 N ATOM 431 NH2 ARG A 43 -2.585 -7.109 -3.468 1.00 0.00 N ATOM 0 H ARG A 43 -0.275 -2.016 -4.228 1.00 0.00 H new ATOM 0 HA ARG A 43 2.288 -1.908 -3.154 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.647 -4.326 -4.042 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.002 -4.385 -2.932 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.780 -3.036 -1.293 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.547 -2.811 -2.416 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.377 -5.485 -1.289 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.024 -4.585 -0.745 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.291 -4.985 -3.555 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.277 -6.841 -0.533 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.324 -8.109 -1.178 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.630 -6.626 -4.365 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.086 -7.988 -3.336 1.00 0.00 H new ATOM 445 N ARG A 44 2.180 -3.139 -6.205 1.00 0.00 N ATOM 446 CA ARG A 44 2.976 -3.539 -7.368 1.00 0.00 C ATOM 447 C ARG A 44 4.038 -2.498 -7.734 1.00 0.00 C ATOM 448 O ARG A 44 5.169 -2.857 -8.065 1.00 0.00 O ATOM 449 CB ARG A 44 2.063 -3.778 -8.575 1.00 0.00 C ATOM 450 CG ARG A 44 0.948 -4.779 -8.313 1.00 0.00 C ATOM 451 CD ARG A 44 0.011 -4.891 -9.506 1.00 0.00 C ATOM 452 NE ARG A 44 -1.119 -5.782 -9.241 1.00 0.00 N ATOM 453 CZ ARG A 44 -1.014 -7.103 -9.060 1.00 0.00 C ATOM 454 NH1 ARG A 44 0.166 -7.712 -9.165 1.00 0.00 N ATOM 455 NH2 ARG A 44 -2.098 -7.821 -8.786 1.00 0.00 N ATOM 0 H ARG A 44 1.178 -3.087 -6.388 1.00 0.00 H new ATOM 0 HA ARG A 44 3.492 -4.461 -7.099 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.622 -2.829 -8.879 1.00 0.00 H new ATOM 0 HB3 ARG A 44 2.667 -4.131 -9.411 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.378 -5.756 -8.093 1.00 0.00 H new ATOM 0 HG3 ARG A 44 0.383 -4.474 -7.432 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.363 -3.901 -9.766 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.567 -5.259 -10.369 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.050 -5.368 -9.191 1.00 0.00 H new ATOM 0 HH11 ARG A 44 1.002 -7.170 -9.386 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.234 -8.720 -9.025 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -3.007 -7.365 -8.714 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.021 -8.829 -8.648 1.00 0.00 H new ATOM 469 N PHE A 45 3.670 -1.214 -7.689 1.00 0.00 N ATOM 470 CA PHE A 45 4.606 -0.141 -8.037 1.00 0.00 C ATOM 471 C PHE A 45 5.070 0.670 -6.817 1.00 0.00 C ATOM 472 O PHE A 45 5.623 1.762 -6.969 1.00 0.00 O ATOM 473 CB PHE A 45 4.014 0.782 -9.119 1.00 0.00 C ATOM 474 CG PHE A 45 2.603 1.250 -8.869 1.00 0.00 C ATOM 475 CD1 PHE A 45 1.535 0.372 -8.963 1.00 0.00 C ATOM 476 CD2 PHE A 45 2.347 2.571 -8.547 1.00 0.00 C ATOM 477 CE1 PHE A 45 0.242 0.803 -8.740 1.00 0.00 C ATOM 478 CE2 PHE A 45 1.056 3.007 -8.321 1.00 0.00 C ATOM 479 CZ PHE A 45 0.003 2.122 -8.417 1.00 0.00 C ATOM 0 H PHE A 45 2.740 -0.894 -7.418 1.00 0.00 H new ATOM 0 HA PHE A 45 5.494 -0.627 -8.442 1.00 0.00 H new ATOM 0 HB2 PHE A 45 4.657 1.657 -9.217 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.041 0.258 -10.074 1.00 0.00 H new ATOM 0 HD1 PHE A 45 1.716 -0.663 -9.214 1.00 0.00 H new ATOM 0 HD2 PHE A 45 3.167 3.270 -8.471 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.581 0.108 -8.819 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.871 4.041 -8.069 1.00 0.00 H new ATOM 0 HZ PHE A 45 -1.007 2.461 -8.240 1.00 0.00 H new ATOM 489 N TYR A 46 4.881 0.119 -5.613 1.00 0.00 N ATOM 490 CA TYR A 46 5.318 0.779 -4.379 1.00 0.00 C ATOM 491 C TYR A 46 5.855 -0.247 -3.383 1.00 0.00 C ATOM 492 O TYR A 46 7.062 -0.313 -3.143 1.00 0.00 O ATOM 493 CB TYR A 46 4.186 1.582 -3.727 1.00 0.00 C ATOM 494 CG TYR A 46 3.950 2.945 -4.341 1.00 0.00 C ATOM 495 CD1 TYR A 46 3.338 3.083 -5.578 1.00 0.00 C ATOM 496 CD2 TYR A 46 4.345 4.099 -3.674 1.00 0.00 C ATOM 497 CE1 TYR A 46 3.126 4.331 -6.132 1.00 0.00 C ATOM 498 CE2 TYR A 46 4.135 5.349 -4.222 1.00 0.00 C ATOM 499 CZ TYR A 46 3.525 5.459 -5.451 1.00 0.00 C ATOM 500 OH TYR A 46 3.314 6.701 -6.003 1.00 0.00 O ATOM 0 H TYR A 46 4.428 -0.783 -5.467 1.00 0.00 H new ATOM 0 HA TYR A 46 6.113 1.473 -4.652 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.264 1.004 -3.791 1.00 0.00 H new ATOM 0 HB3 TYR A 46 4.410 1.708 -2.668 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.022 2.202 -6.116 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.825 4.016 -2.710 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.649 4.421 -7.097 1.00 0.00 H new ATOM 0 HE2 TYR A 46 4.448 6.235 -3.689 1.00 0.00 H new ATOM 0 HH TYR A 46 2.514 6.676 -6.569 1.00 0.00 H new ATOM 510 N GLY A 47 4.951 -1.045 -2.809 1.00 0.00 N ATOM 511 CA GLY A 47 5.348 -2.058 -1.848 1.00 0.00 C ATOM 512 C GLY A 47 4.656 -1.899 -0.504 1.00 0.00 C ATOM 513 O GLY A 47 3.772 -2.689 -0.167 1.00 0.00 O ATOM 0 H GLY A 47 3.949 -1.005 -2.996 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.123 -3.045 -2.253 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.427 -2.012 -1.703 1.00 0.00 H new ATOM 517 N PRO A 48 5.042 -0.881 0.293 1.00 0.00 N ATOM 518 CA PRO A 48 4.446 -0.636 1.614 1.00 0.00 C ATOM 519 C PRO A 48 2.994 -0.168 1.528 1.00 0.00 C ATOM 520 O PRO A 48 2.710 0.921 1.025 1.00 0.00 O ATOM 521 CB PRO A 48 5.333 0.462 2.209 1.00 0.00 C ATOM 522 CG PRO A 48 5.923 1.156 1.031 1.00 0.00 C ATOM 523 CD PRO A 48 6.092 0.104 -0.029 1.00 0.00 C ATOM 0 HA PRO A 48 4.410 -1.545 2.215 1.00 0.00 H new ATOM 0 HB2 PRO A 48 4.752 1.150 2.823 1.00 0.00 H new ATOM 0 HB3 PRO A 48 6.108 0.041 2.849 1.00 0.00 H new ATOM 0 HG2 PRO A 48 5.271 1.958 0.684 1.00 0.00 H new ATOM 0 HG3 PRO A 48 6.880 1.611 1.285 1.00 0.00 H new ATOM 0 HD2 PRO A 48 5.962 0.517 -1.029 1.00 0.00 H new ATOM 0 HD3 PRO A 48 7.086 -0.343 0.004 1.00 0.00 H new ATOM 531 N VAL A 49 2.080 -1.003 2.024 1.00 0.00 N ATOM 532 CA VAL A 49 0.652 -0.686 2.011 1.00 0.00 C ATOM 533 C VAL A 49 -0.040 -1.216 3.267 1.00 0.00 C ATOM 534 O VAL A 49 -0.908 -0.500 3.806 1.00 0.00 O ATOM 535 CB VAL A 49 -0.046 -1.268 0.760 1.00 0.00 C ATOM 536 CG1 VAL A 49 -1.530 -0.923 0.758 1.00 0.00 C ATOM 537 CG2 VAL A 49 0.622 -0.762 -0.510 1.00 0.00 C ATOM 538 OXT VAL A 49 0.289 -2.342 3.701 1.00 0.00 O ATOM 0 H VAL A 49 2.305 -1.906 2.441 1.00 0.00 H new ATOM 0 HA VAL A 49 0.569 0.401 1.986 1.00 0.00 H new ATOM 0 HB VAL A 49 0.051 -2.353 0.791 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.000 -1.343 -0.131 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.001 -1.339 1.648 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -1.652 0.160 0.756 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.117 -1.183 -1.379 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.560 0.326 -0.545 1.00 0.00 H new ATOM 0 HG23 VAL A 49 1.669 -1.066 -0.516 1.00 0.00 H new TER 548 VAL A 49