USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=4 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 -178:sc= 0.992 USER MOD Set 1.2: A 37 CYS SG : rot 80:sc= 0.751 USER MOD Set 1.3: A 50 HIS : no HD1:sc= -4.55! C(o=-2.6!,f=-8.4!) USER MOD Set 1.4: A 54 HIS : no HD1:sc= 0.168 K(o=-2.6,f=-4.6) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 162:sc= -0.0282 (180deg=-0.278) USER MOD Single : A 42 ASN : amide:sc= -0.84 K(o=-0.84,f=-7.9!) USER MOD Single : A 43 GLN : amide:sc= -0.786 K(o=-0.79,f=0) USER MOD Single : A 46 ASN : amide:sc= -0.27 K(o=-0.27,f=-5.5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 169:sc= -0.017 (180deg=-0.154) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 34 -1.221 4.279 3.684 1.00 1.69 N ATOM 79 CA CYS A 34 -0.371 5.314 3.119 1.00 1.29 C ATOM 80 C CYS A 34 -1.150 6.106 2.074 1.00 1.25 C ATOM 81 O CYS A 34 -1.283 5.668 0.933 1.00 1.64 O ATOM 82 CB CYS A 34 0.873 4.699 2.476 1.00 1.30 C ATOM 83 SG CYS A 34 1.993 5.912 1.738 1.00 1.39 S ATOM 0 HA CYS A 34 -0.055 5.980 3.922 1.00 1.29 H new ATOM 0 HB2 CYS A 34 1.416 4.130 3.230 1.00 1.30 H new ATOM 0 HB3 CYS A 34 0.561 3.992 1.707 1.00 1.30 H new ATOM 0 HG CYS A 34 3.000 5.297 1.192 1.00 1.39 H new ATOM 88 N PRO A 35 -1.676 7.280 2.445 1.00 1.27 N ATOM 89 CA PRO A 35 -2.432 8.134 1.536 1.00 1.57 C ATOM 90 C PRO A 35 -1.516 9.067 0.749 1.00 1.54 C ATOM 91 O PRO A 35 -1.958 9.804 -0.131 1.00 1.89 O ATOM 92 CB PRO A 35 -3.342 8.941 2.476 1.00 2.10 C ATOM 93 CG PRO A 35 -2.915 8.604 3.879 1.00 2.23 C ATOM 94 CD PRO A 35 -1.602 7.877 3.778 1.00 1.55 C ATOM 0 HA PRO A 35 -2.980 7.561 0.788 1.00 1.57 H new ATOM 0 HB2 PRO A 35 -3.244 10.010 2.287 1.00 2.10 H new ATOM 0 HB3 PRO A 35 -4.389 8.684 2.317 1.00 2.10 H new ATOM 0 HG2 PRO A 35 -2.809 9.509 4.478 1.00 2.23 H new ATOM 0 HG3 PRO A 35 -3.663 7.982 4.371 1.00 2.23 H new ATOM 0 HD2 PRO A 35 -0.754 8.555 3.873 1.00 1.55 H new ATOM 0 HD3 PRO A 35 -1.495 7.121 4.556 1.00 1.55 H new ATOM 102 N HIS A 36 -0.229 9.001 1.069 1.00 1.67 N ATOM 103 CA HIS A 36 0.767 9.881 0.474 1.00 2.05 C ATOM 104 C HIS A 36 1.050 9.490 -0.974 1.00 1.57 C ATOM 105 O HIS A 36 1.502 10.309 -1.773 1.00 1.95 O ATOM 106 CB HIS A 36 2.052 9.832 1.306 1.00 2.81 C ATOM 107 CG HIS A 36 3.088 10.836 0.901 1.00 3.37 C ATOM 108 ND1 HIS A 36 3.107 12.127 1.377 1.00 3.96 N ATOM 109 CD2 HIS A 36 4.152 10.731 0.071 1.00 3.98 C ATOM 110 CE1 HIS A 36 4.133 12.770 0.859 1.00 4.68 C ATOM 111 NE2 HIS A 36 4.787 11.946 0.063 1.00 4.73 N ATOM 0 H HIS A 36 0.151 8.339 1.745 1.00 1.67 H new ATOM 0 HA HIS A 36 0.379 10.899 0.470 1.00 2.05 H new ATOM 0 HB2 HIS A 36 1.799 9.992 2.354 1.00 2.81 H new ATOM 0 HB3 HIS A 36 2.482 8.833 1.231 1.00 2.81 H new ATOM 0 HD2 HIS A 36 4.447 9.852 -0.483 1.00 3.98 H new ATOM 0 HE1 HIS A 36 4.395 13.800 1.053 1.00 4.68 H new ATOM 0 HE2 HIS A 36 5.626 12.175 -0.470 1.00 4.73 H new ATOM 120 N CYS A 37 0.786 8.237 -1.311 1.00 0.99 N ATOM 121 CA CYS A 37 0.990 7.767 -2.670 1.00 0.65 C ATOM 122 C CYS A 37 -0.352 7.460 -3.318 1.00 0.71 C ATOM 123 O CYS A 37 -1.320 7.129 -2.634 1.00 1.17 O ATOM 124 CB CYS A 37 1.866 6.517 -2.690 1.00 0.87 C ATOM 125 SG CYS A 37 3.329 6.612 -1.641 1.00 1.15 S ATOM 0 H CYS A 37 0.432 7.531 -0.665 1.00 0.99 H new ATOM 0 HA CYS A 37 1.496 8.553 -3.230 1.00 0.65 H new ATOM 0 HB2 CYS A 37 1.265 5.663 -2.377 1.00 0.87 H new ATOM 0 HB3 CYS A 37 2.182 6.326 -3.716 1.00 0.87 H new ATOM 0 HG CYS A 37 2.993 6.384 -0.406 1.00 1.15 H new ATOM 130 N ASP A 38 -0.398 7.554 -4.635 1.00 0.86 N ATOM 131 CA ASP A 38 -1.620 7.289 -5.375 1.00 1.39 C ATOM 132 C ASP A 38 -1.534 5.919 -6.042 1.00 1.35 C ATOM 133 O ASP A 38 -2.234 5.622 -7.011 1.00 1.67 O ATOM 134 CB ASP A 38 -1.867 8.387 -6.413 1.00 1.93 C ATOM 135 CG ASP A 38 -3.259 8.325 -7.008 1.00 2.68 C ATOM 136 OD1 ASP A 38 -4.234 8.199 -6.238 1.00 3.24 O ATOM 137 OD2 ASP A 38 -3.380 8.367 -8.252 1.00 3.17 O ATOM 0 H ASP A 38 0.399 7.813 -5.216 1.00 0.86 H new ATOM 0 HA ASP A 38 -2.462 7.287 -4.682 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -1.718 9.361 -5.948 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -1.130 8.299 -7.212 1.00 1.93 H new ATOM 142 N LYS A 39 -0.645 5.087 -5.523 1.00 1.12 N ATOM 143 CA LYS A 39 -0.487 3.743 -6.044 1.00 1.22 C ATOM 144 C LYS A 39 -1.614 2.855 -5.562 1.00 1.24 C ATOM 145 O LYS A 39 -1.917 2.800 -4.369 1.00 1.35 O ATOM 146 CB LYS A 39 0.859 3.142 -5.651 1.00 1.34 C ATOM 147 CG LYS A 39 2.040 3.950 -6.150 1.00 1.42 C ATOM 148 CD LYS A 39 1.916 4.273 -7.632 1.00 1.58 C ATOM 149 CE LYS A 39 1.981 3.027 -8.501 1.00 2.13 C ATOM 150 NZ LYS A 39 1.598 3.325 -9.904 1.00 2.64 N ATOM 0 H LYS A 39 -0.026 5.319 -4.746 1.00 1.12 H new ATOM 0 HA LYS A 39 -0.520 3.806 -7.132 1.00 1.22 H new ATOM 0 HB2 LYS A 39 0.912 3.065 -4.565 1.00 1.34 H new ATOM 0 HB3 LYS A 39 0.927 2.129 -6.046 1.00 1.34 H new ATOM 0 HG2 LYS A 39 2.113 4.877 -5.581 1.00 1.42 H new ATOM 0 HG3 LYS A 39 2.961 3.394 -5.975 1.00 1.42 H new ATOM 0 HD2 LYS A 39 0.973 4.790 -7.811 1.00 1.58 H new ATOM 0 HD3 LYS A 39 2.714 4.957 -7.921 1.00 1.58 H new ATOM 0 HE2 LYS A 39 2.991 2.617 -8.477 1.00 2.13 H new ATOM 0 HE3 LYS A 39 1.317 2.263 -8.095 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 1.652 2.455 -10.471 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 0.626 3.693 -9.928 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 2.247 4.036 -10.298 1.00 2.64 H new ATOM 164 N LYS A 40 -2.215 2.162 -6.505 1.00 1.35 N ATOM 165 CA LYS A 40 -3.373 1.326 -6.229 1.00 1.51 C ATOM 166 C LYS A 40 -3.197 -0.045 -6.869 1.00 1.39 C ATOM 167 O LYS A 40 -2.835 -0.149 -8.044 1.00 1.52 O ATOM 168 CB LYS A 40 -4.651 1.993 -6.754 1.00 1.95 C ATOM 169 CG LYS A 40 -5.912 1.184 -6.486 1.00 2.36 C ATOM 170 CD LYS A 40 -6.242 1.125 -5.002 1.00 2.82 C ATOM 171 CE LYS A 40 -6.842 2.431 -4.508 1.00 3.15 C ATOM 172 NZ LYS A 40 -8.198 2.652 -5.070 1.00 3.47 N ATOM 0 H LYS A 40 -1.920 2.159 -7.481 1.00 1.35 H new ATOM 0 HA LYS A 40 -3.462 1.202 -5.150 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -4.754 2.975 -6.293 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -4.553 2.153 -7.828 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -6.749 1.626 -7.027 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -5.783 0.172 -6.870 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -6.942 0.310 -4.817 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -5.337 0.903 -4.436 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -6.895 2.420 -3.419 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -6.192 3.260 -4.787 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -8.698 3.365 -4.501 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -8.117 2.987 -6.051 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -8.731 1.759 -5.052 1.00 3.47 H new ATOM 186 N PHE A 41 -3.439 -1.087 -6.088 1.00 1.36 N ATOM 187 CA PHE A 41 -3.310 -2.456 -6.564 1.00 1.38 C ATOM 188 C PHE A 41 -4.617 -3.223 -6.355 1.00 1.23 C ATOM 189 O PHE A 41 -5.655 -2.620 -6.070 1.00 1.33 O ATOM 190 CB PHE A 41 -2.163 -3.166 -5.833 1.00 1.59 C ATOM 191 CG PHE A 41 -0.847 -2.440 -5.914 1.00 1.50 C ATOM 192 CD1 PHE A 41 -0.054 -2.541 -7.045 1.00 1.78 C ATOM 193 CD2 PHE A 41 -0.404 -1.656 -4.857 1.00 1.77 C ATOM 194 CE1 PHE A 41 1.155 -1.875 -7.122 1.00 2.12 C ATOM 195 CE2 PHE A 41 0.803 -0.988 -4.929 1.00 2.08 C ATOM 196 CZ PHE A 41 1.584 -1.098 -6.065 1.00 2.17 C ATOM 0 H PHE A 41 -3.728 -1.009 -5.113 1.00 1.36 H new ATOM 0 HA PHE A 41 -3.088 -2.430 -7.631 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -2.435 -3.290 -4.785 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -2.042 -4.165 -6.251 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -0.384 -3.147 -7.876 1.00 1.78 H new ATOM 0 HD2 PHE A 41 -1.010 -1.567 -3.968 1.00 1.77 H new ATOM 0 HE1 PHE A 41 1.764 -1.963 -8.010 1.00 2.12 H new ATOM 0 HE2 PHE A 41 1.136 -0.381 -4.100 1.00 2.08 H new ATOM 0 HZ PHE A 41 2.528 -0.577 -6.125 1.00 2.17 H new ATOM 206 N ASN A 42 -4.560 -4.545 -6.500 1.00 1.22 N ATOM 207 CA ASN A 42 -5.724 -5.404 -6.274 1.00 1.27 C ATOM 208 C ASN A 42 -6.203 -5.261 -4.825 1.00 1.10 C ATOM 209 O ASN A 42 -5.394 -5.055 -3.930 1.00 0.82 O ATOM 210 CB ASN A 42 -5.355 -6.865 -6.588 1.00 1.38 C ATOM 211 CG ASN A 42 -6.550 -7.806 -6.682 1.00 1.96 C ATOM 212 OD1 ASN A 42 -7.551 -7.658 -5.980 1.00 2.62 O ATOM 213 ND2 ASN A 42 -6.457 -8.786 -7.570 1.00 2.54 N ATOM 0 H ASN A 42 -3.716 -5.048 -6.774 1.00 1.22 H new ATOM 0 HA ASN A 42 -6.537 -5.101 -6.934 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -4.808 -6.895 -7.531 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -4.679 -7.231 -5.815 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -7.228 -9.444 -7.686 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -5.614 -8.882 -8.137 1.00 2.54 H new ATOM 220 N GLN A 43 -7.513 -5.384 -4.620 1.00 1.58 N ATOM 221 CA GLN A 43 -8.161 -5.158 -3.317 1.00 1.83 C ATOM 222 C GLN A 43 -7.361 -5.718 -2.139 1.00 1.49 C ATOM 223 O GLN A 43 -7.112 -5.017 -1.157 1.00 1.67 O ATOM 224 CB GLN A 43 -9.547 -5.806 -3.314 1.00 2.54 C ATOM 225 CG GLN A 43 -10.448 -5.344 -4.443 1.00 3.27 C ATOM 226 CD GLN A 43 -11.760 -6.106 -4.496 1.00 3.84 C ATOM 227 OE1 GLN A 43 -12.331 -6.295 -5.570 1.00 4.35 O ATOM 228 NE2 GLN A 43 -12.252 -6.538 -3.343 1.00 4.23 N ATOM 0 H GLN A 43 -8.167 -5.646 -5.358 1.00 1.58 H new ATOM 0 HA GLN A 43 -8.226 -4.078 -3.188 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -9.431 -6.888 -3.376 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -10.035 -5.592 -2.363 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -10.655 -4.280 -4.325 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -9.925 -5.463 -5.392 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -11.747 -6.360 -2.475 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -13.135 -7.048 -3.324 1.00 4.23 H new ATOM 237 N VAL A 44 -6.958 -6.976 -2.244 1.00 1.21 N ATOM 238 CA VAL A 44 -6.322 -7.672 -1.128 1.00 1.03 C ATOM 239 C VAL A 44 -4.839 -7.316 -0.980 1.00 0.76 C ATOM 240 O VAL A 44 -4.320 -7.248 0.133 1.00 0.82 O ATOM 241 CB VAL A 44 -6.476 -9.202 -1.264 1.00 1.23 C ATOM 242 CG1 VAL A 44 -7.935 -9.602 -1.112 1.00 1.48 C ATOM 243 CG2 VAL A 44 -5.933 -9.689 -2.599 1.00 1.81 C ATOM 0 H VAL A 44 -7.059 -7.538 -3.089 1.00 1.21 H new ATOM 0 HA VAL A 44 -6.837 -7.336 -0.228 1.00 1.03 H new ATOM 0 HB VAL A 44 -5.896 -9.672 -0.469 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -8.028 -10.684 -1.210 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -8.296 -9.294 -0.131 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -8.528 -9.115 -1.886 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -6.054 -10.770 -2.668 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -6.480 -9.210 -3.411 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -4.875 -9.437 -2.675 1.00 1.81 H new ATOM 253 N GLY A 45 -4.170 -7.081 -2.098 1.00 0.72 N ATOM 254 CA GLY A 45 -2.745 -6.805 -2.065 1.00 0.88 C ATOM 255 C GLY A 45 -2.432 -5.328 -1.951 1.00 0.98 C ATOM 256 O GLY A 45 -1.330 -4.956 -1.557 1.00 1.05 O ATOM 0 H GLY A 45 -4.586 -7.076 -3.029 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -2.298 -7.332 -1.222 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -2.283 -7.200 -2.970 1.00 0.88 H new ATOM 260 N ASN A 46 -3.419 -4.502 -2.286 1.00 1.16 N ATOM 261 CA ASN A 46 -3.248 -3.050 -2.421 1.00 1.54 C ATOM 262 C ASN A 46 -2.462 -2.429 -1.270 1.00 1.33 C ATOM 263 O ASN A 46 -1.311 -2.032 -1.440 1.00 1.31 O ATOM 264 CB ASN A 46 -4.620 -2.371 -2.507 1.00 2.04 C ATOM 265 CG ASN A 46 -4.514 -0.867 -2.663 1.00 2.90 C ATOM 266 OD1 ASN A 46 -3.605 -0.361 -3.321 1.00 3.26 O ATOM 267 ND2 ASN A 46 -5.434 -0.143 -2.049 1.00 3.74 N ATOM 0 H ASN A 46 -4.370 -4.820 -2.474 1.00 1.16 H new ATOM 0 HA ASN A 46 -2.675 -2.889 -3.334 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -5.173 -2.783 -3.351 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -5.192 -2.600 -1.608 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -5.407 0.875 -2.111 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -6.171 -0.602 -1.514 1.00 3.74 H new ATOM 274 N LEU A 47 -3.077 -2.367 -0.095 1.00 1.27 N ATOM 275 CA LEU A 47 -2.482 -1.654 1.027 1.00 1.23 C ATOM 276 C LEU A 47 -1.341 -2.459 1.630 1.00 0.93 C ATOM 277 O LEU A 47 -0.384 -1.897 2.164 1.00 0.89 O ATOM 278 CB LEU A 47 -3.541 -1.351 2.088 1.00 1.43 C ATOM 279 CG LEU A 47 -3.100 -0.363 3.171 1.00 1.47 C ATOM 280 CD1 LEU A 47 -2.719 0.974 2.548 1.00 1.64 C ATOM 281 CD2 LEU A 47 -4.197 -0.180 4.209 1.00 1.72 C ATOM 0 H LEU A 47 -3.980 -2.798 0.104 1.00 1.27 H new ATOM 0 HA LEU A 47 -2.079 -0.710 0.659 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -4.428 -0.954 1.593 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.834 -2.286 2.566 1.00 1.43 H new ATOM 0 HG LEU A 47 -2.222 -0.771 3.673 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -2.408 1.665 3.331 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -1.898 0.828 1.846 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -3.578 1.387 2.020 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -3.864 0.526 4.970 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -5.095 0.205 3.725 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -4.419 -1.139 4.676 1.00 1.72 H new ATOM 293 N LYS A 48 -1.437 -3.770 1.512 1.00 0.78 N ATOM 294 CA LYS A 48 -0.435 -4.663 2.067 1.00 0.59 C ATOM 295 C LYS A 48 0.900 -4.476 1.353 1.00 0.52 C ATOM 296 O LYS A 48 1.931 -4.267 1.992 1.00 0.49 O ATOM 297 CB LYS A 48 -0.912 -6.111 1.940 1.00 0.61 C ATOM 298 CG LYS A 48 -0.016 -7.122 2.632 1.00 1.23 C ATOM 299 CD LYS A 48 -0.558 -8.534 2.474 1.00 1.75 C ATOM 300 CE LYS A 48 0.284 -9.548 3.231 1.00 2.36 C ATOM 301 NZ LYS A 48 -0.222 -10.933 3.047 1.00 2.79 N ATOM 0 H LYS A 48 -2.204 -4.243 1.034 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.292 -4.427 3.121 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -1.917 -6.189 2.355 1.00 0.61 H new ATOM 0 HB3 LYS A 48 -0.982 -6.368 0.883 1.00 0.61 H new ATOM 0 HG2 LYS A 48 0.990 -7.067 2.215 1.00 1.23 H new ATOM 0 HG3 LYS A 48 0.064 -6.876 3.691 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -1.586 -8.572 2.836 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -0.582 -8.798 1.417 1.00 1.75 H new ATOM 0 HE2 LYS A 48 1.317 -9.490 2.889 1.00 2.36 H new ATOM 0 HE3 LYS A 48 0.285 -9.299 4.292 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 0.378 -11.595 3.578 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 -1.200 -10.995 3.397 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 -0.199 -11.180 2.037 1.00 2.79 H new ATOM 315 N ALA A 49 0.871 -4.532 0.026 1.00 0.63 N ATOM 316 CA ALA A 49 2.074 -4.353 -0.774 1.00 0.71 C ATOM 317 C ALA A 49 2.535 -2.903 -0.736 1.00 0.73 C ATOM 318 O ALA A 49 3.721 -2.616 -0.893 1.00 0.74 O ATOM 319 CB ALA A 49 1.837 -4.798 -2.210 1.00 0.91 C ATOM 0 H ALA A 49 0.025 -4.700 -0.518 1.00 0.63 H new ATOM 0 HA ALA A 49 2.860 -4.975 -0.347 1.00 0.71 H new ATOM 0 HB1 ALA A 49 2.749 -4.656 -2.790 1.00 0.91 H new ATOM 0 HB2 ALA A 49 1.559 -5.852 -2.223 1.00 0.91 H new ATOM 0 HB3 ALA A 49 1.033 -4.206 -2.647 1.00 0.91 H new ATOM 325 N HIS A 50 1.591 -1.996 -0.518 1.00 0.79 N ATOM 326 CA HIS A 50 1.900 -0.576 -0.428 1.00 0.87 C ATOM 327 C HIS A 50 2.846 -0.320 0.743 1.00 0.71 C ATOM 328 O HIS A 50 3.887 0.323 0.588 1.00 0.67 O ATOM 329 CB HIS A 50 0.610 0.237 -0.261 1.00 1.09 C ATOM 330 CG HIS A 50 0.773 1.704 -0.521 1.00 1.12 C ATOM 331 ND1 HIS A 50 0.001 2.417 -1.413 1.00 1.44 N ATOM 332 CD2 HIS A 50 1.632 2.598 0.026 1.00 1.04 C ATOM 333 CE1 HIS A 50 0.405 3.691 -1.384 1.00 1.39 C ATOM 334 NE2 HIS A 50 1.401 3.858 -0.523 1.00 1.12 N ATOM 0 H HIS A 50 0.603 -2.220 -0.400 1.00 0.79 H new ATOM 0 HA HIS A 50 2.391 -0.262 -1.349 1.00 0.87 H new ATOM 0 HB2 HIS A 50 -0.147 -0.159 -0.938 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.234 0.098 0.753 1.00 1.09 H new ATOM 0 HD2 HIS A 50 2.379 2.370 0.771 1.00 1.04 H new ATOM 0 HE1 HIS A 50 -0.023 4.481 -1.983 1.00 1.39 H new ATOM 0 HE2 HIS A 50 1.893 4.725 -0.308 1.00 1.12 H new ATOM 342 N LEU A 51 2.485 -0.831 1.914 1.00 0.67 N ATOM 343 CA LEU A 51 3.327 -0.684 3.095 1.00 0.63 C ATOM 344 C LEU A 51 4.559 -1.578 2.999 1.00 0.48 C ATOM 345 O LEU A 51 5.637 -1.215 3.464 1.00 0.52 O ATOM 346 CB LEU A 51 2.547 -0.997 4.375 1.00 0.72 C ATOM 347 CG LEU A 51 1.756 0.176 4.973 1.00 1.02 C ATOM 348 CD1 LEU A 51 0.682 0.660 4.013 1.00 1.39 C ATOM 349 CD2 LEU A 51 1.143 -0.228 6.305 1.00 1.18 C ATOM 0 H LEU A 51 1.620 -1.348 2.071 1.00 0.67 H new ATOM 0 HA LEU A 51 3.653 0.355 3.138 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.853 -1.811 4.166 1.00 0.72 H new ATOM 0 HB3 LEU A 51 3.248 -1.360 5.127 1.00 0.72 H new ATOM 0 HG LEU A 51 2.447 1.002 5.142 1.00 1.02 H new ATOM 0 HD11 LEU A 51 0.139 1.491 4.464 1.00 1.39 H new ATOM 0 HD12 LEU A 51 1.147 0.991 3.084 1.00 1.39 H new ATOM 0 HD13 LEU A 51 -0.011 -0.154 3.801 1.00 1.39 H new ATOM 0 HD21 LEU A 51 0.585 0.612 6.718 1.00 1.18 H new ATOM 0 HD22 LEU A 51 0.470 -1.072 6.155 1.00 1.18 H new ATOM 0 HD23 LEU A 51 1.934 -0.514 6.998 1.00 1.18 H new ATOM 361 N LYS A 52 4.391 -2.739 2.375 1.00 0.42 N ATOM 362 CA LYS A 52 5.485 -3.686 2.191 1.00 0.43 C ATOM 363 C LYS A 52 6.604 -3.054 1.360 1.00 0.46 C ATOM 364 O LYS A 52 7.786 -3.239 1.653 1.00 0.56 O ATOM 365 CB LYS A 52 4.960 -4.954 1.508 1.00 0.55 C ATOM 366 CG LYS A 52 5.941 -6.113 1.499 1.00 1.02 C ATOM 367 CD LYS A 52 5.330 -7.339 0.843 1.00 1.66 C ATOM 368 CE LYS A 52 6.273 -8.531 0.883 1.00 2.14 C ATOM 369 NZ LYS A 52 6.556 -8.988 2.272 1.00 2.82 N ATOM 0 H LYS A 52 3.501 -3.048 1.985 1.00 0.42 H new ATOM 0 HA LYS A 52 5.894 -3.952 3.166 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.046 -5.271 2.011 1.00 0.55 H new ATOM 0 HB3 LYS A 52 4.691 -4.713 0.479 1.00 0.55 H new ATOM 0 HG2 LYS A 52 6.846 -5.824 0.965 1.00 1.02 H new ATOM 0 HG3 LYS A 52 6.236 -6.352 2.521 1.00 1.02 H new ATOM 0 HD2 LYS A 52 4.399 -7.595 1.348 1.00 1.66 H new ATOM 0 HD3 LYS A 52 5.078 -7.110 -0.192 1.00 1.66 H new ATOM 0 HE2 LYS A 52 5.838 -9.353 0.315 1.00 2.14 H new ATOM 0 HE3 LYS A 52 7.210 -8.266 0.393 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 7.046 -9.905 2.243 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 7.158 -8.289 2.752 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 5.662 -9.090 2.793 1.00 2.82 H new ATOM 383 N ILE A 53 6.221 -2.293 0.340 1.00 0.49 N ATOM 384 CA ILE A 53 7.182 -1.631 -0.536 1.00 0.58 C ATOM 385 C ILE A 53 7.822 -0.430 0.175 1.00 0.56 C ATOM 386 O ILE A 53 8.901 0.027 -0.198 1.00 0.66 O ATOM 387 CB ILE A 53 6.502 -1.199 -1.867 1.00 0.74 C ATOM 388 CG1 ILE A 53 7.411 -1.483 -3.075 1.00 1.49 C ATOM 389 CG2 ILE A 53 6.091 0.269 -1.843 1.00 1.56 C ATOM 390 CD1 ILE A 53 8.690 -0.667 -3.121 1.00 2.10 C ATOM 0 H ILE A 53 5.245 -2.119 0.098 1.00 0.49 H new ATOM 0 HA ILE A 53 7.975 -2.339 -0.779 1.00 0.58 H new ATOM 0 HB ILE A 53 5.596 -1.797 -1.970 1.00 0.74 H new ATOM 0 HG12 ILE A 53 7.673 -2.541 -3.073 1.00 1.49 H new ATOM 0 HG13 ILE A 53 6.846 -1.296 -3.988 1.00 1.49 H new ATOM 0 HG21 ILE A 53 5.620 0.531 -2.791 1.00 1.56 H new ATOM 0 HG22 ILE A 53 5.386 0.436 -1.029 1.00 1.56 H new ATOM 0 HG23 ILE A 53 6.973 0.891 -1.692 1.00 1.56 H new ATOM 0 HD11 ILE A 53 9.263 -0.938 -4.008 1.00 2.10 H new ATOM 0 HD12 ILE A 53 8.443 0.394 -3.159 1.00 2.10 H new ATOM 0 HD13 ILE A 53 9.283 -0.870 -2.230 1.00 2.10 H new ATOM 402 N HIS A 54 7.157 0.071 1.213 1.00 0.54 N ATOM 403 CA HIS A 54 7.709 1.156 2.017 1.00 0.63 C ATOM 404 C HIS A 54 8.749 0.623 2.996 1.00 0.66 C ATOM 405 O HIS A 54 9.764 1.269 3.260 1.00 0.80 O ATOM 406 CB HIS A 54 6.603 1.896 2.781 1.00 0.75 C ATOM 407 CG HIS A 54 6.029 3.068 2.037 1.00 0.92 C ATOM 408 ND1 HIS A 54 6.221 4.378 2.418 1.00 1.31 N ATOM 409 CD2 HIS A 54 5.256 3.117 0.922 1.00 0.94 C ATOM 410 CE1 HIS A 54 5.576 5.162 1.544 1.00 1.44 C ATOM 411 NE2 HIS A 54 4.973 4.449 0.619 1.00 1.21 N ATOM 0 H HIS A 54 6.239 -0.256 1.516 1.00 0.54 H new ATOM 0 HA HIS A 54 8.190 1.860 1.338 1.00 0.63 H new ATOM 0 HB2 HIS A 54 5.801 1.194 3.009 1.00 0.75 H new ATOM 0 HB3 HIS A 54 7.003 2.243 3.734 1.00 0.75 H new ATOM 0 HD2 HIS A 54 4.914 2.261 0.359 1.00 0.94 H new ATOM 0 HE1 HIS A 54 5.554 6.241 1.593 1.00 1.44 H new ATOM 0 HE2 HIS A 54 4.414 4.798 -0.160 1.00 1.21 H new ATOM 419 N ILE A 55 8.490 -0.563 3.529 1.00 0.63 N ATOM 420 CA ILE A 55 9.409 -1.200 4.461 1.00 0.78 C ATOM 421 C ILE A 55 10.620 -1.766 3.722 1.00 0.81 C ATOM 422 O ILE A 55 11.756 -1.643 4.181 1.00 1.03 O ATOM 423 CB ILE A 55 8.715 -2.333 5.254 1.00 0.86 C ATOM 424 CG1 ILE A 55 7.514 -1.786 6.032 1.00 1.20 C ATOM 425 CG2 ILE A 55 9.700 -3.015 6.200 1.00 1.81 C ATOM 426 CD1 ILE A 55 6.723 -2.851 6.764 1.00 1.40 C ATOM 0 H ILE A 55 7.649 -1.104 3.331 1.00 0.63 H new ATOM 0 HA ILE A 55 9.739 -0.435 5.164 1.00 0.78 H new ATOM 0 HB ILE A 55 8.356 -3.077 4.542 1.00 0.86 H new ATOM 0 HG12 ILE A 55 7.866 -1.048 6.753 1.00 1.20 H new ATOM 0 HG13 ILE A 55 6.851 -1.266 5.340 1.00 1.20 H new ATOM 0 HG21 ILE A 55 9.190 -3.808 6.747 1.00 1.81 H new ATOM 0 HG22 ILE A 55 10.521 -3.442 5.624 1.00 1.81 H new ATOM 0 HG23 ILE A 55 10.093 -2.283 6.905 1.00 1.81 H new ATOM 0 HD11 ILE A 55 5.889 -2.387 7.291 1.00 1.40 H new ATOM 0 HD12 ILE A 55 6.340 -3.577 6.047 1.00 1.40 H new ATOM 0 HD13 ILE A 55 7.370 -3.356 7.481 1.00 1.40 H new ATOM 438 N ALA A 56 10.371 -2.373 2.571 1.00 0.85 N ATOM 439 CA ALA A 56 11.430 -2.999 1.792 1.00 0.97 C ATOM 440 C ALA A 56 12.063 -2.005 0.829 1.00 1.02 C ATOM 441 O ALA A 56 11.529 -0.920 0.605 1.00 1.50 O ATOM 442 CB ALA A 56 10.873 -4.183 1.019 1.00 1.46 C ATOM 0 H ALA A 56 9.443 -2.446 2.155 1.00 0.85 H new ATOM 0 HA ALA A 56 12.200 -3.345 2.481 1.00 0.97 H new ATOM 0 HB1 ALA A 56 11.671 -4.646 0.439 1.00 1.46 H new ATOM 0 HB2 ALA A 56 10.462 -4.912 1.717 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.087 -3.841 0.346 1.00 1.46 H new ATOM 448 N ASP A 57 13.204 -2.377 0.272 1.00 1.01 N ATOM 449 CA ASP A 57 13.863 -1.560 -0.735 1.00 1.41 C ATOM 450 C ASP A 57 13.559 -2.118 -2.115 1.00 1.54 C ATOM 451 O ASP A 57 13.448 -3.332 -2.292 1.00 1.46 O ATOM 452 CB ASP A 57 15.379 -1.511 -0.502 1.00 1.80 C ATOM 453 CG ASP A 57 16.062 -2.849 -0.717 1.00 2.22 C ATOM 454 OD1 ASP A 57 15.988 -3.712 0.188 1.00 2.62 O ATOM 455 OD2 ASP A 57 16.666 -3.050 -1.796 1.00 2.82 O ATOM 0 H ASP A 57 13.694 -3.242 0.501 1.00 1.01 H new ATOM 0 HA ASP A 57 13.483 -0.541 -0.662 1.00 1.41 H new ATOM 0 HB2 ASP A 57 15.819 -0.774 -1.173 1.00 1.80 H new ATOM 0 HB3 ASP A 57 15.573 -1.171 0.515 1.00 1.80 H new