USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 192 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 34 CYS SG : rot -177:sc= -0.328 USER MOD Set 1.2: A 37 CYS SG : rot 126:sc= 0.0829 USER MOD Set 1.3: A 50 HIS : no HE2:sc= -1.75 K(o=-2.2,f=-2.9) USER MOD Set 1.4: A 54 HIS : no HD1:sc= -0.24 K(o=-2.2,f=-3.5) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 39 LYS NZ :NH3+ -149:sc= -2.9! (180deg=-4.26!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= 1.25 K(o=1.3,f=-8.1!) USER MOD Single : A 43 GLN :FLIP amide:sc= -0.029 F(o=-1.5!,f=-0.029) USER MOD Single : A 46 ASN :FLIP amide:sc= 0.711 F(o=0,f=0.71) USER MOD Single : A 48 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0801) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 34 -1.349 4.033 2.074 1.00 1.69 N ATOM 79 CA CYS A 34 -0.507 5.036 1.448 1.00 1.29 C ATOM 80 C CYS A 34 -1.287 6.336 1.276 1.00 1.25 C ATOM 81 O CYS A 34 -2.055 6.481 0.327 1.00 1.64 O ATOM 82 CB CYS A 34 -0.003 4.572 0.078 1.00 1.30 C ATOM 83 SG CYS A 34 1.276 3.298 0.120 1.00 1.39 S ATOM 0 HA CYS A 34 0.353 5.196 2.098 1.00 1.29 H new ATOM 0 HB2 CYS A 34 -0.850 4.195 -0.494 1.00 1.30 H new ATOM 0 HB3 CYS A 34 0.385 5.437 -0.460 1.00 1.30 H new ATOM 0 HG CYS A 34 1.658 3.026 -1.093 1.00 1.39 H new ATOM 88 N PRO A 35 -1.107 7.300 2.191 1.00 1.27 N ATOM 89 CA PRO A 35 -1.730 8.614 2.074 1.00 1.57 C ATOM 90 C PRO A 35 -0.889 9.550 1.213 1.00 1.54 C ATOM 91 O PRO A 35 -1.307 10.657 0.877 1.00 1.89 O ATOM 92 CB PRO A 35 -1.768 9.098 3.522 1.00 2.10 C ATOM 93 CG PRO A 35 -0.574 8.474 4.162 1.00 2.23 C ATOM 94 CD PRO A 35 -0.308 7.182 3.426 1.00 1.55 C ATOM 0 HA PRO A 35 -2.710 8.583 1.598 1.00 1.57 H new ATOM 0 HB2 PRO A 35 -1.724 10.186 3.577 1.00 2.10 H new ATOM 0 HB3 PRO A 35 -2.689 8.791 4.018 1.00 2.10 H new ATOM 0 HG2 PRO A 35 0.288 9.138 4.101 1.00 2.23 H new ATOM 0 HG3 PRO A 35 -0.757 8.285 5.220 1.00 2.23 H new ATOM 0 HD2 PRO A 35 0.752 7.060 3.205 1.00 1.55 H new ATOM 0 HD3 PRO A 35 -0.612 6.317 4.016 1.00 1.55 H new ATOM 102 N HIS A 36 0.306 9.086 0.865 1.00 1.67 N ATOM 103 CA HIS A 36 1.241 9.874 0.070 1.00 2.05 C ATOM 104 C HIS A 36 1.201 9.424 -1.385 1.00 1.57 C ATOM 105 O HIS A 36 1.660 10.130 -2.281 1.00 1.95 O ATOM 106 CB HIS A 36 2.662 9.730 0.623 1.00 2.81 C ATOM 107 CG HIS A 36 2.750 9.936 2.106 1.00 3.37 C ATOM 108 ND1 HIS A 36 3.227 8.976 2.970 1.00 3.96 N ATOM 109 CD2 HIS A 36 2.401 10.990 2.876 1.00 3.98 C ATOM 110 CE1 HIS A 36 3.167 9.432 4.207 1.00 4.68 C ATOM 111 NE2 HIS A 36 2.671 10.650 4.178 1.00 4.73 N ATOM 0 H HIS A 36 0.652 8.162 1.123 1.00 1.67 H new ATOM 0 HA HIS A 36 0.947 10.922 0.125 1.00 2.05 H new ATOM 0 HB2 HIS A 36 3.040 8.737 0.379 1.00 2.81 H new ATOM 0 HB3 HIS A 36 3.312 10.449 0.125 1.00 2.81 H new ATOM 0 HD2 HIS A 36 1.987 11.926 2.531 1.00 3.98 H new ATOM 0 HE1 HIS A 36 3.473 8.896 5.093 1.00 4.68 H new ATOM 0 HE2 HIS A 36 2.513 11.245 4.991 1.00 4.73 H new ATOM 120 N CYS A 37 0.635 8.246 -1.606 1.00 0.99 N ATOM 121 CA CYS A 37 0.514 7.688 -2.942 1.00 0.65 C ATOM 122 C CYS A 37 -0.940 7.770 -3.391 1.00 0.71 C ATOM 123 O CYS A 37 -1.847 7.533 -2.594 1.00 1.17 O ATOM 124 CB CYS A 37 0.977 6.231 -2.949 1.00 0.87 C ATOM 125 SG CYS A 37 2.552 5.946 -2.107 1.00 1.15 S ATOM 0 H CYS A 37 0.250 7.655 -0.869 1.00 0.99 H new ATOM 0 HA CYS A 37 1.142 8.257 -3.628 1.00 0.65 H new ATOM 0 HB2 CYS A 37 0.210 5.616 -2.478 1.00 0.87 H new ATOM 0 HB3 CYS A 37 1.065 5.895 -3.982 1.00 0.87 H new ATOM 0 HG CYS A 37 2.404 5.014 -1.213 1.00 1.15 H new ATOM 130 N ASP A 38 -1.164 8.114 -4.649 1.00 0.86 N ATOM 131 CA ASP A 38 -2.524 8.241 -5.161 1.00 1.39 C ATOM 132 C ASP A 38 -2.845 7.125 -6.150 1.00 1.35 C ATOM 133 O ASP A 38 -3.937 7.081 -6.719 1.00 1.67 O ATOM 134 CB ASP A 38 -2.757 9.616 -5.805 1.00 1.93 C ATOM 135 CG ASP A 38 -1.923 9.856 -7.048 1.00 2.68 C ATOM 136 OD1 ASP A 38 -0.715 10.139 -6.912 1.00 3.24 O ATOM 137 OD2 ASP A 38 -2.461 9.726 -8.168 1.00 3.17 O ATOM 0 H ASP A 38 -0.431 8.309 -5.331 1.00 0.86 H new ATOM 0 HA ASP A 38 -3.200 8.150 -4.311 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -3.812 9.713 -6.062 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -2.534 10.393 -5.073 1.00 1.93 H new ATOM 142 N LYS A 39 -1.892 6.224 -6.356 1.00 1.12 N ATOM 143 CA LYS A 39 -2.123 5.046 -7.184 1.00 1.22 C ATOM 144 C LYS A 39 -2.977 4.033 -6.425 1.00 1.24 C ATOM 145 O LYS A 39 -2.569 3.517 -5.382 1.00 1.35 O ATOM 146 CB LYS A 39 -0.798 4.404 -7.597 1.00 1.34 C ATOM 147 CG LYS A 39 0.034 5.256 -8.546 1.00 1.42 C ATOM 148 CD LYS A 39 1.354 4.585 -8.918 1.00 1.58 C ATOM 149 CE LYS A 39 1.180 3.451 -9.927 1.00 2.13 C ATOM 150 NZ LYS A 39 0.438 2.291 -9.373 1.00 2.64 N ATOM 0 H LYS A 39 -0.953 6.286 -5.962 1.00 1.12 H new ATOM 0 HA LYS A 39 -2.651 5.358 -8.085 1.00 1.22 H new ATOM 0 HB2 LYS A 39 -0.212 4.198 -6.702 1.00 1.34 H new ATOM 0 HB3 LYS A 39 -1.003 3.445 -8.072 1.00 1.34 H new ATOM 0 HG2 LYS A 39 -0.539 5.453 -9.452 1.00 1.42 H new ATOM 0 HG3 LYS A 39 0.237 6.221 -8.082 1.00 1.42 H new ATOM 0 HD2 LYS A 39 2.032 5.332 -9.332 1.00 1.58 H new ATOM 0 HD3 LYS A 39 1.824 4.193 -8.016 1.00 1.58 H new ATOM 0 HE2 LYS A 39 0.652 3.829 -10.802 1.00 2.13 H new ATOM 0 HE3 LYS A 39 2.162 3.119 -10.266 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 0.774 1.416 -9.825 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 0.598 2.234 -8.347 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 -0.579 2.408 -9.559 1.00 2.64 H new ATOM 164 N LYS A 40 -4.159 3.750 -6.952 1.00 1.35 N ATOM 165 CA LYS A 40 -5.103 2.877 -6.274 1.00 1.51 C ATOM 166 C LYS A 40 -5.306 1.573 -7.043 1.00 1.39 C ATOM 167 O LYS A 40 -5.608 1.576 -8.239 1.00 1.52 O ATOM 168 CB LYS A 40 -6.441 3.594 -6.082 1.00 1.95 C ATOM 169 CG LYS A 40 -7.490 2.762 -5.361 1.00 2.36 C ATOM 170 CD LYS A 40 -8.732 3.584 -5.055 1.00 2.82 C ATOM 171 CE LYS A 40 -9.388 4.108 -6.325 1.00 3.15 C ATOM 172 NZ LYS A 40 -10.474 5.075 -6.026 1.00 3.47 N ATOM 0 H LYS A 40 -4.486 4.113 -7.847 1.00 1.35 H new ATOM 0 HA LYS A 40 -4.689 2.628 -5.297 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -6.272 4.513 -5.521 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -6.830 3.884 -7.058 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -7.762 1.904 -5.975 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -7.072 2.371 -4.433 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -9.446 2.973 -4.502 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -8.464 4.422 -4.411 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -8.636 4.588 -6.951 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -9.792 3.273 -6.897 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -10.896 5.409 -6.916 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -11.204 4.610 -5.450 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -10.084 5.885 -5.503 1.00 3.47 H new ATOM 186 N PHE A 41 -5.131 0.465 -6.339 1.00 1.36 N ATOM 187 CA PHE A 41 -5.303 -0.870 -6.906 1.00 1.38 C ATOM 188 C PHE A 41 -5.940 -1.789 -5.873 1.00 1.23 C ATOM 189 O PHE A 41 -6.654 -1.316 -4.989 1.00 1.33 O ATOM 190 CB PHE A 41 -3.955 -1.435 -7.373 1.00 1.59 C ATOM 191 CG PHE A 41 -2.770 -0.810 -6.696 1.00 1.50 C ATOM 192 CD1 PHE A 41 -2.412 -1.202 -5.416 1.00 1.77 C ATOM 193 CD2 PHE A 41 -2.007 0.155 -7.336 1.00 1.78 C ATOM 194 CE1 PHE A 41 -1.321 -0.645 -4.787 1.00 2.08 C ATOM 195 CE2 PHE A 41 -0.913 0.717 -6.708 1.00 2.12 C ATOM 196 CZ PHE A 41 -0.586 0.376 -5.458 1.00 2.17 C ATOM 0 H PHE A 41 -4.865 0.463 -5.354 1.00 1.36 H new ATOM 0 HA PHE A 41 -5.960 -0.804 -7.773 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -3.940 -2.510 -7.193 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -3.864 -1.291 -8.450 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -2.996 -1.954 -4.905 1.00 1.77 H new ATOM 0 HD2 PHE A 41 -2.271 0.470 -8.335 1.00 1.78 H new ATOM 0 HE1 PHE A 41 -1.027 -0.976 -3.802 1.00 2.08 H new ATOM 0 HE2 PHE A 41 -0.312 1.443 -7.235 1.00 2.12 H new ATOM 0 HZ PHE A 41 0.232 0.872 -4.958 1.00 2.17 H new ATOM 206 N ASN A 42 -5.712 -3.092 -5.997 1.00 1.22 N ATOM 207 CA ASN A 42 -6.197 -4.048 -5.006 1.00 1.27 C ATOM 208 C ASN A 42 -5.623 -3.698 -3.632 1.00 1.10 C ATOM 209 O ASN A 42 -4.413 -3.769 -3.419 1.00 0.82 O ATOM 210 CB ASN A 42 -5.812 -5.474 -5.406 1.00 1.38 C ATOM 211 CG ASN A 42 -6.343 -6.515 -4.439 1.00 1.96 C ATOM 212 OD1 ASN A 42 -5.683 -6.855 -3.461 1.00 2.62 O ATOM 213 ND2 ASN A 42 -7.533 -7.030 -4.707 1.00 2.54 N ATOM 0 H ASN A 42 -5.196 -3.510 -6.771 1.00 1.22 H new ATOM 0 HA ASN A 42 -7.285 -3.993 -4.958 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -6.195 -5.683 -6.405 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -4.726 -5.552 -5.458 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -7.934 -7.737 -4.090 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -8.049 -6.720 -5.530 1.00 2.54 H new ATOM 220 N GLN A 43 -6.501 -3.331 -2.708 1.00 1.58 N ATOM 221 CA GLN A 43 -6.093 -2.724 -1.446 1.00 1.83 C ATOM 222 C GLN A 43 -5.782 -3.771 -0.380 1.00 1.49 C ATOM 223 O GLN A 43 -4.998 -3.521 0.533 1.00 1.67 O ATOM 224 CB GLN A 43 -7.189 -1.784 -0.942 1.00 2.54 C ATOM 225 CG GLN A 43 -7.522 -0.661 -1.910 1.00 3.27 C ATOM 226 CD GLN A 43 -8.752 0.127 -1.497 1.00 3.84 C ATOM 227 OE1 GLN A 43 -9.700 -0.543 -0.857 1.00 4.35 O flip ATOM 228 NE2 GLN A 43 -8.859 1.325 -1.767 1.00 4.23 N flip ATOM 0 H GLN A 43 -7.510 -3.444 -2.810 1.00 1.58 H new ATOM 0 HA GLN A 43 -5.178 -2.161 -1.634 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -8.091 -2.364 -0.747 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -6.876 -1.352 0.009 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -6.670 0.015 -1.982 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -7.681 -1.079 -2.904 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -8.107 1.806 -2.261 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -9.699 1.836 -1.496 1.00 4.23 H new ATOM 237 N VAL A 44 -6.390 -4.941 -0.487 1.00 1.21 N ATOM 238 CA VAL A 44 -6.193 -5.970 0.526 1.00 1.03 C ATOM 239 C VAL A 44 -4.918 -6.784 0.268 1.00 0.76 C ATOM 240 O VAL A 44 -4.075 -6.909 1.155 1.00 0.82 O ATOM 241 CB VAL A 44 -7.424 -6.901 0.653 1.00 1.23 C ATOM 242 CG1 VAL A 44 -7.798 -7.517 -0.685 1.00 1.48 C ATOM 243 CG2 VAL A 44 -7.182 -7.984 1.696 1.00 1.81 C ATOM 0 H VAL A 44 -7.014 -5.202 -1.250 1.00 1.21 H new ATOM 0 HA VAL A 44 -6.072 -5.452 1.477 1.00 1.03 H new ATOM 0 HB VAL A 44 -8.264 -6.289 0.982 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -8.666 -8.164 -0.558 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -8.036 -6.726 -1.396 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -6.960 -8.103 -1.062 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -8.061 -8.625 1.766 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -6.319 -8.583 1.405 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -6.992 -7.521 2.664 1.00 1.81 H new ATOM 253 N GLY A 45 -4.771 -7.316 -0.940 1.00 0.72 N ATOM 254 CA GLY A 45 -3.636 -8.167 -1.249 1.00 0.88 C ATOM 255 C GLY A 45 -2.451 -7.410 -1.820 1.00 0.98 C ATOM 256 O GLY A 45 -1.353 -7.438 -1.259 1.00 1.05 O ATOM 0 H GLY A 45 -5.420 -7.173 -1.714 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -3.323 -8.686 -0.343 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -3.947 -8.930 -1.962 1.00 0.88 H new ATOM 260 N ASN A 46 -2.668 -6.733 -2.942 1.00 1.16 N ATOM 261 CA ASN A 46 -1.574 -6.073 -3.655 1.00 1.54 C ATOM 262 C ASN A 46 -1.013 -4.903 -2.851 1.00 1.33 C ATOM 263 O ASN A 46 0.201 -4.725 -2.771 1.00 1.31 O ATOM 264 CB ASN A 46 -2.026 -5.600 -5.042 1.00 2.04 C ATOM 265 CG ASN A 46 -0.886 -5.002 -5.855 1.00 2.90 C ATOM 266 OD1 ASN A 46 -0.177 -5.843 -6.592 1.00 3.26 O flip ATOM 267 ND2 ASN A 46 -0.647 -3.795 -5.826 1.00 3.74 N flip ATOM 0 H ASN A 46 -3.584 -6.625 -3.377 1.00 1.16 H new ATOM 0 HA ASN A 46 -0.779 -6.808 -3.784 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -2.454 -6.441 -5.587 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -2.816 -4.857 -4.929 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -1.214 -3.177 -5.246 1.00 3.74 H new ATOM 0 HD22 ASN A 46 0.118 -3.413 -6.382 1.00 3.74 H new ATOM 274 N LEU A 47 -1.898 -4.121 -2.242 1.00 1.27 N ATOM 275 CA LEU A 47 -1.478 -2.996 -1.412 1.00 1.23 C ATOM 276 C LEU A 47 -0.723 -3.493 -0.179 1.00 0.93 C ATOM 277 O LEU A 47 0.121 -2.787 0.364 1.00 0.89 O ATOM 278 CB LEU A 47 -2.683 -2.149 -0.991 1.00 1.43 C ATOM 279 CG LEU A 47 -2.354 -0.884 -0.189 1.00 1.47 C ATOM 280 CD1 LEU A 47 -1.579 0.107 -1.041 1.00 1.64 C ATOM 281 CD2 LEU A 47 -3.628 -0.245 0.347 1.00 1.72 C ATOM 0 H LEU A 47 -2.908 -4.244 -2.307 1.00 1.27 H new ATOM 0 HA LEU A 47 -0.809 -2.370 -2.003 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -3.231 -1.858 -1.887 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.352 -2.771 -0.397 1.00 1.43 H new ATOM 0 HG LEU A 47 -1.729 -1.169 0.657 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -1.356 0.997 -0.452 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -0.647 -0.350 -1.374 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -2.177 0.386 -1.909 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -3.375 0.651 0.913 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -4.278 0.023 -0.485 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -4.144 -0.952 0.997 1.00 1.72 H new ATOM 293 N LYS A 48 -1.023 -4.718 0.247 1.00 0.78 N ATOM 294 CA LYS A 48 -0.296 -5.348 1.346 1.00 0.59 C ATOM 295 C LYS A 48 1.183 -5.503 0.987 1.00 0.52 C ATOM 296 O LYS A 48 2.066 -5.195 1.791 1.00 0.49 O ATOM 297 CB LYS A 48 -0.921 -6.709 1.681 1.00 0.61 C ATOM 298 CG LYS A 48 0.001 -7.646 2.442 1.00 1.23 C ATOM 299 CD LYS A 48 -0.675 -8.971 2.748 1.00 1.75 C ATOM 300 CE LYS A 48 0.345 -10.082 2.965 1.00 2.36 C ATOM 301 NZ LYS A 48 1.364 -9.729 3.988 1.00 2.79 N ATOM 0 H LYS A 48 -1.764 -5.294 -0.152 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.367 -4.710 2.227 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -1.823 -6.547 2.271 1.00 0.61 H new ATOM 0 HB3 LYS A 48 -1.229 -7.193 0.754 1.00 0.61 H new ATOM 0 HG2 LYS A 48 0.903 -7.824 1.857 1.00 1.23 H new ATOM 0 HG3 LYS A 48 0.313 -7.173 3.373 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -1.296 -8.867 3.638 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -1.339 -9.240 1.926 1.00 1.75 H new ATOM 0 HE2 LYS A 48 -0.173 -10.991 3.271 1.00 2.36 H new ATOM 0 HE3 LYS A 48 0.844 -10.302 2.021 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 1.906 -10.578 4.246 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 2.009 -9.011 3.602 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 0.891 -9.350 4.833 1.00 2.79 H new ATOM 315 N ALA A 49 1.450 -5.964 -0.229 1.00 0.63 N ATOM 316 CA ALA A 49 2.823 -6.090 -0.713 1.00 0.71 C ATOM 317 C ALA A 49 3.408 -4.712 -1.005 1.00 0.73 C ATOM 318 O ALA A 49 4.613 -4.486 -0.883 1.00 0.74 O ATOM 319 CB ALA A 49 2.861 -6.966 -1.957 1.00 0.91 C ATOM 0 H ALA A 49 0.738 -6.257 -0.898 1.00 0.63 H new ATOM 0 HA ALA A 49 3.429 -6.562 0.060 1.00 0.71 H new ATOM 0 HB1 ALA A 49 3.889 -7.053 -2.309 1.00 0.91 H new ATOM 0 HB2 ALA A 49 2.475 -7.956 -1.717 1.00 0.91 H new ATOM 0 HB3 ALA A 49 2.247 -6.517 -2.737 1.00 0.91 H new ATOM 325 N HIS A 50 2.529 -3.795 -1.375 1.00 0.79 N ATOM 326 CA HIS A 50 2.900 -2.416 -1.648 1.00 0.87 C ATOM 327 C HIS A 50 3.409 -1.733 -0.375 1.00 0.71 C ATOM 328 O HIS A 50 4.428 -1.041 -0.385 1.00 0.67 O ATOM 329 CB HIS A 50 1.682 -1.680 -2.219 1.00 1.09 C ATOM 330 CG HIS A 50 1.936 -0.261 -2.620 1.00 1.12 C ATOM 331 ND1 HIS A 50 2.202 0.136 -3.908 1.00 1.44 N ATOM 332 CD2 HIS A 50 1.917 0.870 -1.874 1.00 1.04 C ATOM 333 CE1 HIS A 50 2.332 1.464 -3.911 1.00 1.39 C ATOM 334 NE2 HIS A 50 2.169 1.963 -2.694 1.00 1.12 N ATOM 0 H HIS A 50 1.534 -3.987 -1.495 1.00 0.79 H new ATOM 0 HA HIS A 50 3.709 -2.391 -2.378 1.00 0.87 H new ATOM 0 HB2 HIS A 50 1.318 -2.229 -3.088 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.885 -1.695 -1.476 1.00 1.09 H new ATOM 0 HD1 HIS A 50 2.285 -0.477 -4.719 1.00 1.44 H new ATOM 0 HD2 HIS A 50 1.735 0.915 -0.810 1.00 1.04 H new ATOM 0 HE1 HIS A 50 2.543 2.055 -4.790 1.00 1.39 H new ATOM 342 N LEU A 51 2.695 -1.937 0.722 1.00 0.67 N ATOM 343 CA LEU A 51 3.099 -1.395 2.014 1.00 0.63 C ATOM 344 C LEU A 51 4.396 -2.050 2.478 1.00 0.48 C ATOM 345 O LEU A 51 5.217 -1.428 3.156 1.00 0.52 O ATOM 346 CB LEU A 51 1.992 -1.620 3.046 1.00 0.72 C ATOM 347 CG LEU A 51 0.656 -0.947 2.722 1.00 1.02 C ATOM 348 CD1 LEU A 51 -0.407 -1.367 3.724 1.00 1.39 C ATOM 349 CD2 LEU A 51 0.813 0.567 2.709 1.00 1.18 C ATOM 0 H LEU A 51 1.829 -2.476 0.745 1.00 0.67 H new ATOM 0 HA LEU A 51 3.269 -0.323 1.909 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.825 -2.692 3.149 1.00 0.72 H new ATOM 0 HB3 LEU A 51 2.339 -1.257 4.013 1.00 0.72 H new ATOM 0 HG LEU A 51 0.338 -1.268 1.730 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -1.351 -0.879 3.479 1.00 1.39 H new ATOM 0 HD12 LEU A 51 -0.537 -2.449 3.685 1.00 1.39 H new ATOM 0 HD13 LEU A 51 -0.097 -1.075 4.727 1.00 1.39 H new ATOM 0 HD21 LEU A 51 -0.146 1.030 2.477 1.00 1.18 H new ATOM 0 HD22 LEU A 51 1.152 0.906 3.688 1.00 1.18 H new ATOM 0 HD23 LEU A 51 1.545 0.850 1.953 1.00 1.18 H new ATOM 361 N LYS A 52 4.578 -3.299 2.078 1.00 0.42 N ATOM 362 CA LYS A 52 5.777 -4.054 2.416 1.00 0.43 C ATOM 363 C LYS A 52 7.021 -3.399 1.821 1.00 0.46 C ATOM 364 O LYS A 52 8.035 -3.243 2.499 1.00 0.56 O ATOM 365 CB LYS A 52 5.647 -5.492 1.909 1.00 0.55 C ATOM 366 CG LYS A 52 6.850 -6.371 2.207 1.00 1.02 C ATOM 367 CD LYS A 52 6.709 -7.729 1.539 1.00 1.66 C ATOM 368 CE LYS A 52 7.884 -8.638 1.855 1.00 2.14 C ATOM 369 NZ LYS A 52 7.776 -9.940 1.149 1.00 2.82 N ATOM 0 H LYS A 52 3.904 -3.816 1.513 1.00 0.42 H new ATOM 0 HA LYS A 52 5.883 -4.063 3.501 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.762 -5.944 2.356 1.00 0.55 H new ATOM 0 HB3 LYS A 52 5.485 -5.472 0.831 1.00 0.55 H new ATOM 0 HG2 LYS A 52 7.759 -5.882 1.856 1.00 1.02 H new ATOM 0 HG3 LYS A 52 6.953 -6.500 3.284 1.00 1.02 H new ATOM 0 HD2 LYS A 52 5.784 -8.202 1.869 1.00 1.66 H new ATOM 0 HD3 LYS A 52 6.632 -7.597 0.460 1.00 1.66 H new ATOM 0 HE2 LYS A 52 8.813 -8.145 1.569 1.00 2.14 H new ATOM 0 HE3 LYS A 52 7.932 -8.810 2.930 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 8.595 -10.534 1.389 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 6.902 -10.422 1.441 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 7.755 -9.777 0.122 1.00 2.82 H new ATOM 383 N ILE A 53 6.937 -2.991 0.561 1.00 0.49 N ATOM 384 CA ILE A 53 8.089 -2.408 -0.113 1.00 0.58 C ATOM 385 C ILE A 53 8.347 -0.978 0.375 1.00 0.56 C ATOM 386 O ILE A 53 9.422 -0.421 0.158 1.00 0.66 O ATOM 387 CB ILE A 53 7.928 -2.433 -1.656 1.00 0.74 C ATOM 388 CG1 ILE A 53 9.263 -2.138 -2.344 1.00 1.49 C ATOM 389 CG2 ILE A 53 6.873 -1.441 -2.119 1.00 1.56 C ATOM 390 CD1 ILE A 53 10.349 -3.142 -2.022 1.00 2.10 C ATOM 0 H ILE A 53 6.093 -3.052 -0.009 1.00 0.49 H new ATOM 0 HA ILE A 53 8.953 -3.022 0.141 1.00 0.58 H new ATOM 0 HB ILE A 53 7.600 -3.434 -1.935 1.00 0.74 H new ATOM 0 HG12 ILE A 53 9.109 -2.117 -3.423 1.00 1.49 H new ATOM 0 HG13 ILE A 53 9.601 -1.144 -2.051 1.00 1.49 H new ATOM 0 HG21 ILE A 53 6.785 -1.484 -3.205 1.00 1.56 H new ATOM 0 HG22 ILE A 53 5.914 -1.693 -1.667 1.00 1.56 H new ATOM 0 HG23 ILE A 53 7.163 -0.434 -1.818 1.00 1.56 H new ATOM 0 HD11 ILE A 53 11.265 -2.868 -2.545 1.00 2.10 H new ATOM 0 HD12 ILE A 53 10.532 -3.147 -0.948 1.00 2.10 H new ATOM 0 HD13 ILE A 53 10.033 -4.135 -2.341 1.00 2.10 H new ATOM 402 N HIS A 54 7.364 -0.390 1.052 1.00 0.54 N ATOM 403 CA HIS A 54 7.539 0.935 1.639 1.00 0.63 C ATOM 404 C HIS A 54 8.354 0.861 2.924 1.00 0.66 C ATOM 405 O HIS A 54 9.145 1.760 3.217 1.00 0.80 O ATOM 406 CB HIS A 54 6.190 1.598 1.928 1.00 0.75 C ATOM 407 CG HIS A 54 5.666 2.434 0.800 1.00 0.92 C ATOM 408 ND1 HIS A 54 6.019 3.750 0.598 1.00 1.31 N ATOM 409 CD2 HIS A 54 4.776 2.131 -0.177 1.00 0.94 C ATOM 410 CE1 HIS A 54 5.344 4.196 -0.471 1.00 1.44 C ATOM 411 NE2 HIS A 54 4.578 3.254 -0.978 1.00 1.21 N ATOM 0 H HIS A 54 6.446 -0.806 1.207 1.00 0.54 H new ATOM 0 HA HIS A 54 8.078 1.540 0.910 1.00 0.63 H new ATOM 0 HB2 HIS A 54 5.459 0.824 2.162 1.00 0.75 H new ATOM 0 HB3 HIS A 54 6.287 2.224 2.815 1.00 0.75 H new ATOM 0 HD2 HIS A 54 4.297 1.173 -0.313 1.00 0.94 H new ATOM 0 HE1 HIS A 54 5.419 5.199 -0.865 1.00 1.44 H new ATOM 0 HE2 HIS A 54 3.965 3.330 -1.790 1.00 1.21 H new ATOM 419 N ILE A 55 8.160 -0.204 3.690 1.00 0.63 N ATOM 420 CA ILE A 55 8.870 -0.364 4.956 1.00 0.78 C ATOM 421 C ILE A 55 10.196 -1.089 4.754 1.00 0.81 C ATOM 422 O ILE A 55 11.088 -1.022 5.599 1.00 1.03 O ATOM 423 CB ILE A 55 8.023 -1.126 6.000 1.00 0.86 C ATOM 424 CG1 ILE A 55 7.639 -2.517 5.480 1.00 1.20 C ATOM 425 CG2 ILE A 55 6.778 -0.322 6.355 1.00 1.81 C ATOM 426 CD1 ILE A 55 6.857 -3.349 6.475 1.00 1.40 C ATOM 0 H ILE A 55 7.522 -0.966 3.461 1.00 0.63 H new ATOM 0 HA ILE A 55 9.062 0.640 5.334 1.00 0.78 H new ATOM 0 HB ILE A 55 8.622 -1.257 6.901 1.00 0.86 H new ATOM 0 HG12 ILE A 55 7.048 -2.404 4.571 1.00 1.20 H new ATOM 0 HG13 ILE A 55 8.546 -3.055 5.205 1.00 1.20 H new ATOM 0 HG21 ILE A 55 6.189 -0.869 7.091 1.00 1.81 H new ATOM 0 HG22 ILE A 55 7.073 0.642 6.770 1.00 1.81 H new ATOM 0 HG23 ILE A 55 6.180 -0.163 5.458 1.00 1.81 H new ATOM 0 HD11 ILE A 55 6.623 -4.318 6.034 1.00 1.40 H new ATOM 0 HD12 ILE A 55 7.453 -3.495 7.376 1.00 1.40 H new ATOM 0 HD13 ILE A 55 5.931 -2.834 6.732 1.00 1.40 H new ATOM 438 N ALA A 56 10.315 -1.785 3.633 1.00 0.85 N ATOM 439 CA ALA A 56 11.548 -2.478 3.287 1.00 0.97 C ATOM 440 C ALA A 56 12.423 -1.590 2.411 1.00 1.02 C ATOM 441 O ALA A 56 11.923 -0.703 1.718 1.00 1.50 O ATOM 442 CB ALA A 56 11.233 -3.783 2.572 1.00 1.46 C ATOM 0 H ALA A 56 9.569 -1.885 2.944 1.00 0.85 H new ATOM 0 HA ALA A 56 12.092 -2.706 4.203 1.00 0.97 H new ATOM 0 HB1 ALA A 56 12.163 -4.292 2.318 1.00 1.46 H new ATOM 0 HB2 ALA A 56 10.636 -4.420 3.224 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.674 -3.573 1.660 1.00 1.46 H new ATOM 448 N ASP A 57 13.728 -1.818 2.444 1.00 1.01 N ATOM 449 CA ASP A 57 14.649 -1.016 1.648 1.00 1.41 C ATOM 450 C ASP A 57 14.797 -1.621 0.260 1.00 1.54 C ATOM 451 O ASP A 57 14.783 -2.841 0.100 1.00 1.46 O ATOM 452 CB ASP A 57 16.021 -0.905 2.320 1.00 1.80 C ATOM 453 CG ASP A 57 16.845 -2.173 2.210 1.00 2.22 C ATOM 454 OD1 ASP A 57 16.582 -3.128 2.968 1.00 2.62 O ATOM 455 OD2 ASP A 57 17.773 -2.217 1.377 1.00 2.82 O ATOM 0 H ASP A 57 14.171 -2.544 3.007 1.00 1.01 H new ATOM 0 HA ASP A 57 14.234 -0.011 1.565 1.00 1.41 H new ATOM 0 HB2 ASP A 57 16.573 -0.080 1.869 1.00 1.80 H new ATOM 0 HB3 ASP A 57 15.884 -0.659 3.373 1.00 1.80 H new