USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 261 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 4 ASN : amide:sc= -1.86! C(o=-1.9!,f=-8.7!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 140:sc= -1.48! USER MOD Single : A 16 LYS NZ :NH3+ 157:sc= -0.107 (180deg=-1.79!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -142:sc= 0 (180deg=-0.144) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.233 K(o=-0.23,f=-3.7!) USER MOD Single : A 32 LYS NZ :NH3+ 139:sc= -0.0471 (180deg=-0.811) USER MOD Single : A 34 LYS NZ :NH3+ -104:sc= -3.25 (180deg=-6.75!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ILE A 3 2.236 5.059 3.725 1.00 0.00 N ATOM 40 CA ILE A 3 3.165 4.541 4.770 1.00 0.00 C ATOM 41 C ILE A 3 4.420 3.959 4.116 1.00 0.00 C ATOM 42 O ILE A 3 4.454 3.708 2.928 1.00 0.00 O ATOM 43 CB ILE A 3 2.377 3.448 5.493 1.00 0.00 C ATOM 44 CG1 ILE A 3 2.018 2.339 4.501 1.00 0.00 C ATOM 45 CG2 ILE A 3 1.096 4.045 6.077 1.00 0.00 C ATOM 46 CD1 ILE A 3 1.289 1.213 5.237 1.00 0.00 C ATOM 0 HA ILE A 3 3.497 5.322 5.454 1.00 0.00 H new ATOM 0 HB ILE A 3 2.984 3.033 6.298 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.387 2.737 3.707 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.921 1.954 4.027 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.534 3.266 6.593 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.352 4.835 6.783 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.488 4.459 5.273 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.033 0.423 4.531 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.936 0.809 6.015 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.378 1.604 5.690 1.00 0.00 H new ATOM 58 N ASN A 4 5.455 3.744 4.881 1.00 0.00 N ATOM 59 CA ASN A 4 6.707 3.181 4.299 1.00 0.00 C ATOM 60 C ASN A 4 7.040 1.836 4.950 1.00 0.00 C ATOM 61 O ASN A 4 8.005 1.711 5.677 1.00 0.00 O ATOM 62 CB ASN A 4 7.790 4.212 4.618 1.00 0.00 C ATOM 63 CG ASN A 4 7.901 4.384 6.133 1.00 0.00 C ATOM 64 OD1 ASN A 4 7.279 3.661 6.887 1.00 0.00 O ATOM 65 ND2 ASN A 4 8.675 5.318 6.616 1.00 0.00 N ATOM 0 H ASN A 4 5.488 3.933 5.883 1.00 0.00 H new ATOM 0 HA ASN A 4 6.617 3.000 3.228 1.00 0.00 H new ATOM 0 HB2 ASN A 4 8.747 3.889 4.207 1.00 0.00 H new ATOM 0 HB3 ASN A 4 7.548 5.166 4.150 1.00 0.00 H new ATOM 0 HD21 ASN A 4 8.758 5.441 7.625 1.00 0.00 H new ATOM 0 HD22 ASN A 4 9.197 5.925 5.984 1.00 0.00 H new ATOM 72 N ALA A 5 6.251 0.829 4.692 1.00 0.00 N ATOM 73 CA ALA A 5 6.527 -0.507 5.294 1.00 0.00 C ATOM 74 C ALA A 5 7.628 -1.222 4.506 1.00 0.00 C ATOM 75 O ALA A 5 7.936 -2.371 4.752 1.00 0.00 O ATOM 76 CB ALA A 5 5.207 -1.271 5.187 1.00 0.00 C ATOM 0 H ALA A 5 5.428 0.873 4.091 1.00 0.00 H new ATOM 0 HA ALA A 5 6.871 -0.433 6.326 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.328 -2.268 5.610 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.431 -0.736 5.735 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.919 -1.354 4.139 1.00 0.00 H new ATOM 82 N LYS A 6 8.224 -0.550 3.558 1.00 0.00 N ATOM 83 CA LYS A 6 9.303 -1.190 2.754 1.00 0.00 C ATOM 84 C LYS A 6 8.730 -2.334 1.914 1.00 0.00 C ATOM 85 O LYS A 6 9.230 -3.441 1.930 1.00 0.00 O ATOM 86 CB LYS A 6 10.300 -1.727 3.782 1.00 0.00 C ATOM 87 CG LYS A 6 11.650 -1.034 3.593 1.00 0.00 C ATOM 88 CD LYS A 6 12.750 -2.087 3.454 1.00 0.00 C ATOM 89 CE LYS A 6 13.978 -1.458 2.794 1.00 0.00 C ATOM 90 NZ LYS A 6 14.780 -0.908 3.923 1.00 0.00 N ATOM 0 H LYS A 6 8.010 0.415 3.306 1.00 0.00 H new ATOM 0 HA LYS A 6 9.770 -0.490 2.061 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.928 -1.552 4.791 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.413 -2.805 3.666 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.624 -0.401 2.706 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.859 -0.384 4.443 1.00 0.00 H new ATOM 0 HD2 LYS A 6 13.014 -2.484 4.434 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.392 -2.925 2.856 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.546 -2.198 2.230 1.00 0.00 H new ATOM 0 HE3 LYS A 6 13.692 -0.673 2.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 15.641 -0.459 3.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 14.216 -0.202 4.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 15.043 -1.679 4.570 1.00 0.00 H new ATOM 104 N CYS A 7 7.684 -2.075 1.178 1.00 0.00 N ATOM 105 CA CYS A 7 7.082 -3.148 0.337 1.00 0.00 C ATOM 106 C CYS A 7 8.000 -3.467 -0.844 1.00 0.00 C ATOM 107 O CYS A 7 8.926 -2.736 -1.137 1.00 0.00 O ATOM 108 CB CYS A 7 5.757 -2.567 -0.155 1.00 0.00 C ATOM 109 SG CYS A 7 6.077 -1.046 -1.081 1.00 0.00 S ATOM 0 H CYS A 7 7.221 -1.168 1.123 1.00 0.00 H new ATOM 0 HA CYS A 7 6.939 -4.077 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.243 -3.290 -0.788 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.101 -2.360 0.691 1.00 0.00 H new ATOM 114 N ARG A 8 7.754 -4.552 -1.525 1.00 0.00 N ATOM 115 CA ARG A 8 8.618 -4.913 -2.684 1.00 0.00 C ATOM 116 C ARG A 8 7.764 -5.177 -3.927 1.00 0.00 C ATOM 117 O ARG A 8 8.275 -5.341 -5.016 1.00 0.00 O ATOM 118 CB ARG A 8 9.342 -6.189 -2.256 1.00 0.00 C ATOM 119 CG ARG A 8 10.306 -5.872 -1.110 1.00 0.00 C ATOM 120 CD ARG A 8 9.752 -6.441 0.197 1.00 0.00 C ATOM 121 NE ARG A 8 10.641 -5.899 1.261 1.00 0.00 N ATOM 122 CZ ARG A 8 10.683 -6.474 2.432 1.00 0.00 C ATOM 123 NH1 ARG A 8 9.630 -6.463 3.202 1.00 0.00 N ATOM 124 NH2 ARG A 8 11.778 -7.060 2.834 1.00 0.00 N ATOM 0 H ARG A 8 6.994 -5.203 -1.330 1.00 0.00 H new ATOM 0 HA ARG A 8 9.312 -4.113 -2.941 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.619 -6.941 -1.939 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.890 -6.609 -3.100 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.287 -6.299 -1.318 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.440 -4.794 -1.021 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.718 -6.135 0.353 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.765 -7.531 0.190 1.00 0.00 H new ATOM 0 HE ARG A 8 11.217 -5.078 1.075 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.774 -6.005 2.889 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.663 -6.912 4.117 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.602 -7.069 2.233 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.810 -7.509 3.749 1.00 0.00 H new ATOM 138 N GLY A 9 6.467 -5.224 -3.777 1.00 0.00 N ATOM 139 CA GLY A 9 5.600 -5.484 -4.959 1.00 0.00 C ATOM 140 C GLY A 9 4.221 -4.854 -4.750 1.00 0.00 C ATOM 141 O GLY A 9 3.886 -4.401 -3.674 1.00 0.00 O ATOM 0 H GLY A 9 5.975 -5.094 -2.893 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.063 -5.074 -5.856 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.498 -6.558 -5.115 1.00 0.00 H new ATOM 145 N SER A 10 3.421 -4.830 -5.781 1.00 0.00 N ATOM 146 CA SER A 10 2.057 -4.237 -5.670 1.00 0.00 C ATOM 147 C SER A 10 1.161 -5.058 -4.725 1.00 0.00 C ATOM 148 O SER A 10 0.507 -4.497 -3.869 1.00 0.00 O ATOM 149 CB SER A 10 1.494 -4.266 -7.093 1.00 0.00 C ATOM 150 OG SER A 10 2.394 -4.958 -7.950 1.00 0.00 O ATOM 0 H SER A 10 3.655 -5.199 -6.703 1.00 0.00 H new ATOM 0 HA SER A 10 2.094 -3.229 -5.256 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.521 -4.756 -7.099 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.341 -3.249 -7.455 1.00 0.00 H new ATOM 0 HG SER A 10 1.887 -5.520 -8.572 1.00 0.00 H new ATOM 156 N PRO A 11 1.139 -6.359 -4.914 1.00 0.00 N ATOM 157 CA PRO A 11 0.289 -7.231 -4.065 1.00 0.00 C ATOM 158 C PRO A 11 0.702 -7.141 -2.592 1.00 0.00 C ATOM 159 O PRO A 11 0.007 -7.618 -1.717 1.00 0.00 O ATOM 160 CB PRO A 11 0.558 -8.626 -4.638 1.00 0.00 C ATOM 161 CG PRO A 11 1.551 -8.499 -5.808 1.00 0.00 C ATOM 162 CD PRO A 11 1.947 -7.025 -5.965 1.00 0.00 C ATOM 0 HA PRO A 11 -0.766 -6.957 -4.081 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.966 -9.279 -3.866 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.372 -9.079 -4.980 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.435 -9.109 -5.620 1.00 0.00 H new ATOM 0 HG3 PRO A 11 1.098 -8.868 -6.728 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.015 -6.874 -5.812 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.711 -6.646 -6.959 1.00 0.00 H new ATOM 170 N GLU A 12 1.816 -6.527 -2.308 1.00 0.00 N ATOM 171 CA GLU A 12 2.252 -6.404 -0.885 1.00 0.00 C ATOM 172 C GLU A 12 1.573 -5.192 -0.242 1.00 0.00 C ATOM 173 O GLU A 12 1.031 -5.270 0.847 1.00 0.00 O ATOM 174 CB GLU A 12 3.767 -6.209 -0.947 1.00 0.00 C ATOM 175 CG GLU A 12 4.461 -7.406 -0.294 1.00 0.00 C ATOM 176 CD GLU A 12 5.657 -7.833 -1.150 1.00 0.00 C ATOM 177 OE1 GLU A 12 6.007 -7.094 -2.054 1.00 0.00 O ATOM 178 OE2 GLU A 12 6.201 -8.891 -0.884 1.00 0.00 O ATOM 0 H GLU A 12 2.442 -6.106 -2.994 1.00 0.00 H new ATOM 0 HA GLU A 12 1.986 -7.276 -0.288 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.090 -6.109 -1.983 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.047 -5.288 -0.435 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.794 -7.143 0.710 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.760 -8.234 -0.191 1.00 0.00 H new ATOM 185 N CYS A 13 1.588 -4.074 -0.912 1.00 0.00 N ATOM 186 CA CYS A 13 0.936 -2.860 -0.349 1.00 0.00 C ATOM 187 C CYS A 13 -0.582 -3.059 -0.307 1.00 0.00 C ATOM 188 O CYS A 13 -1.276 -2.440 0.474 1.00 0.00 O ATOM 189 CB CYS A 13 1.306 -1.729 -1.309 1.00 0.00 C ATOM 190 SG CYS A 13 0.594 -0.172 -0.719 1.00 0.00 S ATOM 0 H CYS A 13 2.024 -3.949 -1.826 1.00 0.00 H new ATOM 0 HA CYS A 13 1.260 -2.646 0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.390 -1.640 -1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.937 -1.953 -2.310 1.00 0.00 H new ATOM 195 N LEU A 14 -1.104 -3.925 -1.136 1.00 0.00 N ATOM 196 CA LEU A 14 -2.576 -4.160 -1.129 1.00 0.00 C ATOM 197 C LEU A 14 -3.026 -4.560 0.283 1.00 0.00 C ATOM 198 O LEU A 14 -3.830 -3.876 0.883 1.00 0.00 O ATOM 199 CB LEU A 14 -2.819 -5.287 -2.134 1.00 0.00 C ATOM 200 CG LEU A 14 -3.604 -4.745 -3.329 1.00 0.00 C ATOM 201 CD1 LEU A 14 -2.677 -4.633 -4.541 1.00 0.00 C ATOM 202 CD2 LEU A 14 -4.756 -5.697 -3.656 1.00 0.00 C ATOM 0 H LEU A 14 -0.577 -4.476 -1.813 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.143 -3.270 -1.402 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.868 -5.702 -2.468 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.372 -6.098 -1.660 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.003 -3.761 -3.085 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.237 -4.247 -5.393 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.855 -3.955 -4.309 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.278 -5.617 -4.786 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.316 -5.311 -4.508 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.356 -6.681 -3.900 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.417 -5.778 -2.793 1.00 0.00 H new ATOM 214 N PRO A 15 -2.479 -5.643 0.788 1.00 0.00 N ATOM 215 CA PRO A 15 -2.829 -6.090 2.155 1.00 0.00 C ATOM 216 C PRO A 15 -2.486 -4.983 3.154 1.00 0.00 C ATOM 217 O PRO A 15 -3.251 -4.674 4.046 1.00 0.00 O ATOM 218 CB PRO A 15 -1.928 -7.311 2.355 1.00 0.00 C ATOM 219 CG PRO A 15 -1.085 -7.516 1.083 1.00 0.00 C ATOM 220 CD PRO A 15 -1.501 -6.468 0.041 1.00 0.00 C ATOM 0 HA PRO A 15 -3.885 -6.319 2.296 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.279 -7.165 3.219 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.531 -8.197 2.556 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.024 -7.419 1.313 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.235 -8.521 0.688 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.651 -5.878 -0.303 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.948 -6.928 -0.841 1.00 0.00 H new ATOM 228 N LYS A 16 -1.339 -4.374 2.998 1.00 0.00 N ATOM 229 CA LYS A 16 -0.949 -3.279 3.929 1.00 0.00 C ATOM 230 C LYS A 16 -2.014 -2.180 3.911 1.00 0.00 C ATOM 231 O LYS A 16 -2.360 -1.618 4.932 1.00 0.00 O ATOM 232 CB LYS A 16 0.376 -2.749 3.380 1.00 0.00 C ATOM 233 CG LYS A 16 1.520 -3.652 3.844 1.00 0.00 C ATOM 234 CD LYS A 16 2.034 -3.170 5.202 1.00 0.00 C ATOM 235 CE LYS A 16 3.011 -4.198 5.773 1.00 0.00 C ATOM 236 NZ LYS A 16 3.969 -4.474 4.667 1.00 0.00 N ATOM 0 H LYS A 16 -0.659 -4.588 2.268 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.855 -3.620 4.960 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.343 -2.717 2.291 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.542 -1.728 3.724 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.175 -4.683 3.919 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.328 -3.638 3.112 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.528 -2.204 5.094 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.199 -3.026 5.888 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.525 -3.809 6.652 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.493 -5.106 6.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.860 -4.838 5.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.561 -5.181 4.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.156 -3.596 4.143 1.00 0.00 H new ATOM 250 N CYS A 17 -2.540 -1.876 2.756 1.00 0.00 N ATOM 251 CA CYS A 17 -3.587 -0.819 2.666 1.00 0.00 C ATOM 252 C CYS A 17 -4.878 -1.307 3.327 1.00 0.00 C ATOM 253 O CYS A 17 -5.528 -0.582 4.053 1.00 0.00 O ATOM 254 CB CYS A 17 -3.797 -0.599 1.168 1.00 0.00 C ATOM 255 SG CYS A 17 -2.418 0.370 0.507 1.00 0.00 S ATOM 0 H CYS A 17 -2.290 -2.315 1.870 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.297 0.101 3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.862 -1.558 0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.739 -0.079 0.994 1.00 0.00 H new ATOM 260 N LYS A 18 -5.250 -2.533 3.083 1.00 0.00 N ATOM 261 CA LYS A 18 -6.496 -3.069 3.703 1.00 0.00 C ATOM 262 C LYS A 18 -6.461 -2.838 5.215 1.00 0.00 C ATOM 263 O LYS A 18 -7.469 -2.565 5.836 1.00 0.00 O ATOM 264 CB LYS A 18 -6.483 -4.565 3.387 1.00 0.00 C ATOM 265 CG LYS A 18 -7.606 -5.261 4.159 1.00 0.00 C ATOM 266 CD LYS A 18 -8.652 -5.788 3.175 1.00 0.00 C ATOM 267 CE LYS A 18 -8.557 -7.314 3.095 1.00 0.00 C ATOM 268 NZ LYS A 18 -9.546 -7.706 2.053 1.00 0.00 N ATOM 0 H LYS A 18 -4.747 -3.186 2.483 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.395 -2.584 3.323 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.612 -4.722 2.316 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.519 -4.996 3.659 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.201 -6.083 4.750 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.068 -4.563 4.858 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.651 -5.492 3.496 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.492 -5.351 2.189 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.551 -7.633 2.824 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.791 -7.775 4.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.540 -8.740 1.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.496 -7.395 2.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.294 -7.258 1.149 1.00 0.00 H new ATOM 282 N GLU A 19 -5.305 -2.943 5.811 1.00 0.00 N ATOM 283 CA GLU A 19 -5.201 -2.727 7.282 1.00 0.00 C ATOM 284 C GLU A 19 -4.861 -1.264 7.578 1.00 0.00 C ATOM 285 O GLU A 19 -4.943 -0.812 8.704 1.00 0.00 O ATOM 286 CB GLU A 19 -4.066 -3.644 7.738 1.00 0.00 C ATOM 287 CG GLU A 19 -4.592 -4.627 8.785 1.00 0.00 C ATOM 288 CD GLU A 19 -4.246 -6.056 8.362 1.00 0.00 C ATOM 289 OE1 GLU A 19 -4.323 -6.338 7.178 1.00 0.00 O ATOM 290 OE2 GLU A 19 -3.909 -6.844 9.231 1.00 0.00 O ATOM 0 H GLU A 19 -4.428 -3.169 5.343 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.135 -2.947 7.799 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.659 -4.188 6.885 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.252 -3.052 8.156 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.153 -4.408 9.758 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.671 -4.519 8.891 1.00 0.00 H new ATOM 297 N ALA A 20 -4.479 -0.519 6.576 1.00 0.00 N ATOM 298 CA ALA A 20 -4.134 0.914 6.799 1.00 0.00 C ATOM 299 C ALA A 20 -5.407 1.763 6.850 1.00 0.00 C ATOM 300 O ALA A 20 -5.731 2.353 7.861 1.00 0.00 O ATOM 301 CB ALA A 20 -3.277 1.306 5.595 1.00 0.00 C ATOM 0 H ALA A 20 -4.391 -0.841 5.612 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.610 1.071 7.742 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.981 2.351 5.684 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.387 0.678 5.562 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.852 1.168 4.679 1.00 0.00 H new ATOM 307 N ILE A 21 -6.132 1.829 5.767 1.00 0.00 N ATOM 308 CA ILE A 21 -7.384 2.639 5.754 1.00 0.00 C ATOM 309 C ILE A 21 -8.607 1.722 5.686 1.00 0.00 C ATOM 310 O ILE A 21 -9.652 2.022 6.229 1.00 0.00 O ATOM 311 CB ILE A 21 -7.290 3.498 4.492 1.00 0.00 C ATOM 312 CG1 ILE A 21 -7.444 2.607 3.257 1.00 0.00 C ATOM 313 CG2 ILE A 21 -5.930 4.196 4.448 1.00 0.00 C ATOM 314 CD1 ILE A 21 -7.242 3.446 1.993 1.00 0.00 C ATOM 0 H ILE A 21 -5.912 1.357 4.890 1.00 0.00 H new ATOM 0 HA ILE A 21 -7.490 3.246 6.653 1.00 0.00 H new ATOM 0 HB ILE A 21 -8.082 4.247 4.503 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.717 1.796 3.288 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -8.433 2.148 3.248 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.864 4.808 3.548 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.818 4.830 5.327 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.137 3.448 4.437 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -7.352 2.811 1.114 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.986 4.242 1.962 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.244 3.884 2.002 1.00 0.00 H new ATOM 326 N GLY A 22 -8.486 0.606 5.021 1.00 0.00 N ATOM 327 CA GLY A 22 -9.642 -0.329 4.916 1.00 0.00 C ATOM 328 C GLY A 22 -10.053 -0.468 3.449 1.00 0.00 C ATOM 329 O GLY A 22 -11.206 -0.691 3.136 1.00 0.00 O ATOM 0 H GLY A 22 -7.637 0.301 4.546 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -9.373 -1.304 5.324 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.480 0.043 5.506 1.00 0.00 H new ATOM 333 N LYS A 23 -9.119 -0.338 2.547 1.00 0.00 N ATOM 334 CA LYS A 23 -9.455 -0.462 1.099 1.00 0.00 C ATOM 335 C LYS A 23 -8.329 -1.184 0.356 1.00 0.00 C ATOM 336 O LYS A 23 -7.224 -0.689 0.246 1.00 0.00 O ATOM 337 CB LYS A 23 -9.593 0.977 0.601 1.00 0.00 C ATOM 338 CG LYS A 23 -10.975 1.516 0.973 1.00 0.00 C ATOM 339 CD LYS A 23 -12.009 1.004 -0.032 1.00 0.00 C ATOM 340 CE LYS A 23 -13.270 1.865 0.049 1.00 0.00 C ATOM 341 NZ LYS A 23 -13.919 1.473 1.330 1.00 0.00 N ATOM 0 H LYS A 23 -8.137 -0.151 2.750 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.365 -1.039 0.932 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -8.817 1.602 1.042 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.456 1.014 -0.480 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.242 1.197 1.980 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.963 2.606 0.976 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.598 1.037 -1.041 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.253 -0.037 0.180 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.025 2.927 0.039 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.929 1.682 -0.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.951 1.457 1.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.589 0.528 1.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.670 2.160 2.070 1.00 0.00 H new ATOM 355 N ALA A 24 -8.600 -2.355 -0.157 1.00 0.00 N ATOM 356 CA ALA A 24 -7.545 -3.110 -0.892 1.00 0.00 C ATOM 357 C ALA A 24 -7.222 -2.420 -2.220 1.00 0.00 C ATOM 358 O ALA A 24 -7.409 -2.979 -3.283 1.00 0.00 O ATOM 359 CB ALA A 24 -8.149 -4.493 -1.138 1.00 0.00 C ATOM 0 H ALA A 24 -9.506 -2.820 -0.099 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.612 -3.165 -0.332 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.432 -5.113 -1.677 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.388 -4.961 -0.183 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.059 -4.393 -1.730 1.00 0.00 H new ATOM 365 N ALA A 25 -6.736 -1.210 -2.167 1.00 0.00 N ATOM 366 CA ALA A 25 -6.398 -0.486 -3.426 1.00 0.00 C ATOM 367 C ALA A 25 -5.133 0.354 -3.227 1.00 0.00 C ATOM 368 O ALA A 25 -5.166 1.411 -2.629 1.00 0.00 O ATOM 369 CB ALA A 25 -7.602 0.416 -3.702 1.00 0.00 C ATOM 0 H ALA A 25 -6.558 -0.691 -1.307 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.202 -1.167 -4.254 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.429 0.984 -4.616 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.496 -0.196 -3.819 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.740 1.104 -2.868 1.00 0.00 H new ATOM 375 N GLY A 26 -4.017 -0.110 -3.720 1.00 0.00 N ATOM 376 CA GLY A 26 -2.753 0.663 -3.555 1.00 0.00 C ATOM 377 C GLY A 26 -1.627 -0.027 -4.324 1.00 0.00 C ATOM 378 O GLY A 26 -1.838 -1.019 -4.992 1.00 0.00 O ATOM 0 H GLY A 26 -3.926 -0.989 -4.229 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.887 1.681 -3.921 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.494 0.736 -2.499 1.00 0.00 H new ATOM 382 N LYS A 27 -0.430 0.486 -4.233 1.00 0.00 N ATOM 383 CA LYS A 27 0.706 -0.147 -4.962 1.00 0.00 C ATOM 384 C LYS A 27 1.995 -0.008 -4.148 1.00 0.00 C ATOM 385 O LYS A 27 1.977 0.399 -3.005 1.00 0.00 O ATOM 386 CB LYS A 27 0.819 0.624 -6.277 1.00 0.00 C ATOM 387 CG LYS A 27 -0.347 0.246 -7.193 1.00 0.00 C ATOM 388 CD LYS A 27 -1.337 1.410 -7.268 1.00 0.00 C ATOM 389 CE LYS A 27 -1.307 2.017 -8.672 1.00 0.00 C ATOM 390 NZ LYS A 27 -0.838 3.417 -8.473 1.00 0.00 N ATOM 0 H LYS A 27 -0.190 1.314 -3.687 1.00 0.00 H new ATOM 0 HA LYS A 27 0.545 -1.212 -5.130 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.810 1.697 -6.084 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.767 0.396 -6.764 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.023 0.005 -8.190 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.846 -0.646 -6.814 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.343 1.062 -7.033 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.081 2.168 -6.527 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.634 1.464 -9.327 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.294 1.993 -9.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.791 3.901 -9.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.502 3.920 -7.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.106 3.408 -8.037 1.00 0.00 H new ATOM 404 N CYS A 28 3.112 -0.342 -4.729 1.00 0.00 N ATOM 405 CA CYS A 28 4.397 -0.230 -3.982 1.00 0.00 C ATOM 406 C CYS A 28 5.422 0.556 -4.806 1.00 0.00 C ATOM 407 O CYS A 28 5.888 0.100 -5.831 1.00 0.00 O ATOM 408 CB CYS A 28 4.863 -1.672 -3.780 1.00 0.00 C ATOM 409 SG CYS A 28 6.475 -1.679 -2.957 1.00 0.00 S ATOM 0 H CYS A 28 3.192 -0.687 -5.686 1.00 0.00 H new ATOM 0 HA CYS A 28 4.280 0.298 -3.035 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.135 -2.220 -3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.932 -2.181 -4.742 1.00 0.00 H new ATOM 414 N MET A 29 5.773 1.732 -4.367 1.00 0.00 N ATOM 415 CA MET A 29 6.766 2.545 -5.127 1.00 0.00 C ATOM 416 C MET A 29 7.825 3.110 -4.177 1.00 0.00 C ATOM 417 O MET A 29 7.563 3.358 -3.017 1.00 0.00 O ATOM 418 CB MET A 29 5.953 3.677 -5.755 1.00 0.00 C ATOM 419 CG MET A 29 6.718 4.256 -6.947 1.00 0.00 C ATOM 420 SD MET A 29 5.829 3.880 -8.477 1.00 0.00 S ATOM 421 CE MET A 29 6.953 2.598 -9.083 1.00 0.00 C ATOM 0 H MET A 29 5.416 2.166 -3.516 1.00 0.00 H new ATOM 0 HA MET A 29 7.294 1.956 -5.877 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.981 3.304 -6.079 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.765 4.457 -5.017 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.827 5.335 -6.833 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.723 3.836 -6.986 1.00 0.00 H new ATOM 0 HE1 MET A 29 6.590 2.217 -10.037 1.00 0.00 H new ATOM 0 HE2 MET A 29 7.949 3.021 -9.217 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.999 1.783 -8.361 1.00 0.00 H new ATOM 431 N ASN A 30 9.020 3.317 -4.662 1.00 0.00 N ATOM 432 CA ASN A 30 10.097 3.867 -3.787 1.00 0.00 C ATOM 433 C ASN A 30 10.184 3.062 -2.489 1.00 0.00 C ATOM 434 O ASN A 30 10.617 3.558 -1.468 1.00 0.00 O ATOM 435 CB ASN A 30 9.674 5.307 -3.494 1.00 0.00 C ATOM 436 CG ASN A 30 9.728 6.130 -4.782 1.00 0.00 C ATOM 437 OD1 ASN A 30 8.936 5.927 -5.681 1.00 0.00 O ATOM 438 ND2 ASN A 30 10.637 7.058 -4.912 1.00 0.00 N ATOM 0 H ASN A 30 9.297 3.129 -5.625 1.00 0.00 H new ATOM 0 HA ASN A 30 11.078 3.818 -4.260 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.665 5.324 -3.082 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.332 5.744 -2.743 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.682 7.612 -5.767 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.302 7.229 -4.158 1.00 0.00 H new ATOM 445 N GLY A 31 9.777 1.823 -2.520 1.00 0.00 N ATOM 446 CA GLY A 31 9.837 0.988 -1.286 1.00 0.00 C ATOM 447 C GLY A 31 8.808 1.497 -0.275 1.00 0.00 C ATOM 448 O GLY A 31 9.069 1.566 0.909 1.00 0.00 O ATOM 0 H GLY A 31 9.406 1.352 -3.345 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.637 -0.055 -1.530 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.837 1.029 -0.855 1.00 0.00 H new ATOM 452 N LYS A 32 7.639 1.854 -0.733 1.00 0.00 N ATOM 453 CA LYS A 32 6.593 2.359 0.203 1.00 0.00 C ATOM 454 C LYS A 32 5.214 1.843 -0.215 1.00 0.00 C ATOM 455 O LYS A 32 5.002 1.451 -1.347 1.00 0.00 O ATOM 456 CB LYS A 32 6.656 3.881 0.083 1.00 0.00 C ATOM 457 CG LYS A 32 7.651 4.431 1.107 1.00 0.00 C ATOM 458 CD LYS A 32 8.044 5.860 0.724 1.00 0.00 C ATOM 459 CE LYS A 32 6.837 6.784 0.897 1.00 0.00 C ATOM 460 NZ LYS A 32 6.844 7.156 2.338 1.00 0.00 N ATOM 0 H LYS A 32 7.363 1.818 -1.714 1.00 0.00 H new ATOM 0 HA LYS A 32 6.759 2.024 1.227 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.960 4.165 -0.925 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.669 4.311 0.251 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.208 4.419 2.103 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.537 3.797 1.145 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.869 6.201 1.349 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.392 5.889 -0.308 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.920 7.665 0.261 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.910 6.279 0.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.611 8.165 2.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.139 6.586 2.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.787 6.978 2.738 1.00 0.00 H new ATOM 474 N CYS A 33 4.275 1.836 0.691 1.00 0.00 N ATOM 475 CA CYS A 33 2.910 1.338 0.350 1.00 0.00 C ATOM 476 C CYS A 33 1.952 2.511 0.124 1.00 0.00 C ATOM 477 O CYS A 33 1.659 3.271 1.028 1.00 0.00 O ATOM 478 CB CYS A 33 2.482 0.519 1.570 1.00 0.00 C ATOM 479 SG CYS A 33 0.853 -0.227 1.284 1.00 0.00 S ATOM 0 H CYS A 33 4.393 2.153 1.653 1.00 0.00 H new ATOM 0 HA CYS A 33 2.900 0.749 -0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.217 -0.261 1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.448 1.158 2.452 1.00 0.00 H new ATOM 484 N LYS A 34 1.456 2.660 -1.076 1.00 0.00 N ATOM 485 CA LYS A 34 0.510 3.779 -1.359 1.00 0.00 C ATOM 486 C LYS A 34 -0.923 3.245 -1.401 1.00 0.00 C ATOM 487 O LYS A 34 -1.234 2.337 -2.145 1.00 0.00 O ATOM 488 CB LYS A 34 0.929 4.315 -2.730 1.00 0.00 C ATOM 489 CG LYS A 34 2.383 4.788 -2.668 1.00 0.00 C ATOM 490 CD LYS A 34 3.260 3.859 -3.510 1.00 0.00 C ATOM 491 CE LYS A 34 2.876 3.993 -4.986 1.00 0.00 C ATOM 492 NZ LYS A 34 3.580 5.217 -5.465 1.00 0.00 N ATOM 0 H LYS A 34 1.665 2.056 -1.871 1.00 0.00 H new ATOM 0 HA LYS A 34 0.540 4.557 -0.596 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.820 3.537 -3.486 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.279 5.139 -3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.460 5.811 -3.037 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.730 4.795 -1.635 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.312 4.111 -3.373 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.134 2.827 -3.183 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.183 3.115 -5.554 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.797 4.088 -5.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.899 5.999 -5.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.324 5.477 -4.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.008 5.030 -6.394 1.00 0.00 H new ATOM 506 N CYS A 35 -1.796 3.790 -0.599 1.00 0.00 N ATOM 507 CA CYS A 35 -3.204 3.295 -0.587 1.00 0.00 C ATOM 508 C CYS A 35 -4.144 4.301 -1.256 1.00 0.00 C ATOM 509 O CYS A 35 -3.934 5.496 -1.205 1.00 0.00 O ATOM 510 CB CYS A 35 -3.551 3.143 0.893 1.00 0.00 C ATOM 511 SG CYS A 35 -2.371 2.016 1.675 1.00 0.00 S ATOM 0 H CYS A 35 -1.597 4.554 0.047 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.311 2.360 -1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.524 4.115 1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.565 2.759 1.002 1.00 0.00 H new ATOM 516 N TYR A 36 -5.184 3.817 -1.878 1.00 0.00 N ATOM 517 CA TYR A 36 -6.154 4.731 -2.547 1.00 0.00 C ATOM 518 C TYR A 36 -7.588 4.330 -2.175 1.00 0.00 C ATOM 519 O TYR A 36 -7.857 3.169 -1.937 1.00 0.00 O ATOM 520 CB TYR A 36 -5.915 4.536 -4.046 1.00 0.00 C ATOM 521 CG TYR A 36 -4.602 5.171 -4.439 1.00 0.00 C ATOM 522 CD1 TYR A 36 -3.395 4.541 -4.115 1.00 0.00 C ATOM 523 CD2 TYR A 36 -4.592 6.389 -5.128 1.00 0.00 C ATOM 524 CE1 TYR A 36 -2.177 5.129 -4.481 1.00 0.00 C ATOM 525 CE2 TYR A 36 -3.376 6.978 -5.494 1.00 0.00 C ATOM 526 CZ TYR A 36 -2.169 6.348 -5.170 1.00 0.00 C ATOM 527 OH TYR A 36 -0.970 6.928 -5.531 1.00 0.00 O ATOM 0 H TYR A 36 -5.405 2.824 -1.952 1.00 0.00 H new ATOM 0 HA TYR A 36 -6.021 5.771 -2.248 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.902 3.473 -4.287 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.731 4.982 -4.615 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.402 3.601 -3.583 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.524 6.875 -5.378 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.245 4.643 -4.232 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.369 7.918 -6.026 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.143 7.769 -6.003 1.00 0.00 H new ATOM 537 N PRO A 37 -8.465 5.302 -2.132 1.00 0.00 N ATOM 538 CA PRO A 37 -9.881 5.034 -1.783 1.00 0.00 C ATOM 539 C PRO A 37 -10.516 4.086 -2.804 1.00 0.00 C ATOM 540 O PRO A 37 -11.586 4.408 -3.295 1.00 0.00 O ATOM 541 CB PRO A 37 -10.514 6.427 -1.853 1.00 0.00 C ATOM 542 CG PRO A 37 -9.427 7.447 -2.246 1.00 0.00 C ATOM 543 CD PRO A 37 -8.096 6.705 -2.429 1.00 0.00 C ATOM 544 OXT PRO A 37 -9.921 3.058 -3.078 1.00 0.00 O ATOM 0 HA PRO A 37 -10.011 4.552 -0.814 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -11.323 6.438 -2.583 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -10.950 6.692 -0.890 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -9.704 7.958 -3.168 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -9.330 8.211 -1.475 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -7.706 6.816 -3.441 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -7.329 7.075 -1.749 1.00 0.00 H new