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 163:sc= 0.573 USER MOD Set 1.2: A 36 HIS : no HD1:sc= -0.118 X(o=-0.39,f=-0.72) USER MOD Set 1.3: A 37 CYS SG : rot 133:sc= -0.214 USER MOD Set 1.4: A 50 HIS : no HE2:sc= -0.105 K(o=-0.39,f=-7.2!) USER MOD Set 1.5: A 54 HIS : no HD1:sc= -0.526 X(o=-0.39,f=-0.19) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -0.866 K(o=-0.87,f=-4.4!) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -1.74! C(o=-1.7!,f=-3.2!) USER MOD Single : A 48 LYS NZ :NH3+ -167:sc= -0.0231 (180deg=-0.233) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 34 -0.695 5.102 1.752 1.00 1.69 N ATOM 79 CA CYS A 34 0.494 5.754 1.239 1.00 1.29 C ATOM 80 C CYS A 34 0.311 7.268 1.259 1.00 1.25 C ATOM 81 O CYS A 34 -0.615 7.797 0.642 1.00 1.64 O ATOM 82 CB CYS A 34 0.788 5.314 -0.186 1.00 1.30 C ATOM 83 SG CYS A 34 1.199 3.572 -0.387 1.00 1.39 S ATOM 0 HA CYS A 34 1.330 5.470 1.878 1.00 1.29 H new ATOM 0 HB2 CYS A 34 -0.081 5.539 -0.804 1.00 1.30 H new ATOM 0 HB3 CYS A 34 1.615 5.912 -0.570 1.00 1.30 H new ATOM 0 HG CYS A 34 1.068 3.237 -1.636 1.00 1.39 H new ATOM 88 N PRO A 35 1.196 7.973 1.983 1.00 1.27 N ATOM 89 CA PRO A 35 1.171 9.437 2.085 1.00 1.57 C ATOM 90 C PRO A 35 1.239 10.143 0.730 1.00 1.54 C ATOM 91 O PRO A 35 0.504 11.099 0.495 1.00 1.89 O ATOM 92 CB PRO A 35 2.415 9.764 2.917 1.00 2.10 C ATOM 93 CG PRO A 35 2.686 8.525 3.692 1.00 2.23 C ATOM 94 CD PRO A 35 2.278 7.388 2.800 1.00 1.55 C ATOM 0 HA PRO A 35 0.236 9.782 2.526 1.00 1.57 H new ATOM 0 HB2 PRO A 35 3.260 10.026 2.280 1.00 2.10 H new ATOM 0 HB3 PRO A 35 2.238 10.613 3.577 1.00 2.10 H new ATOM 0 HG2 PRO A 35 3.740 8.454 3.959 1.00 2.23 H new ATOM 0 HG3 PRO A 35 2.120 8.514 4.623 1.00 2.23 H new ATOM 0 HD2 PRO A 35 3.107 7.043 2.183 1.00 1.55 H new ATOM 0 HD3 PRO A 35 1.930 6.530 3.375 1.00 1.55 H new ATOM 102 N HIS A 36 2.122 9.691 -0.162 1.00 1.67 N ATOM 103 CA HIS A 36 2.271 10.372 -1.449 1.00 2.05 C ATOM 104 C HIS A 36 1.463 9.690 -2.557 1.00 1.57 C ATOM 105 O HIS A 36 0.958 10.359 -3.454 1.00 1.95 O ATOM 106 CB HIS A 36 3.754 10.513 -1.859 1.00 2.81 C ATOM 107 CG HIS A 36 4.346 9.343 -2.602 1.00 3.37 C ATOM 108 ND1 HIS A 36 4.180 9.148 -3.956 1.00 3.96 N ATOM 109 CD2 HIS A 36 5.128 8.323 -2.178 1.00 3.98 C ATOM 110 CE1 HIS A 36 4.832 8.066 -4.328 1.00 4.68 C ATOM 111 NE2 HIS A 36 5.417 7.545 -3.269 1.00 4.73 N ATOM 0 H HIS A 36 2.728 8.882 -0.025 1.00 1.67 H new ATOM 0 HA HIS A 36 1.866 11.375 -1.315 1.00 2.05 H new ATOM 0 HB2 HIS A 36 3.856 11.402 -2.481 1.00 2.81 H new ATOM 0 HB3 HIS A 36 4.345 10.684 -0.959 1.00 2.81 H new ATOM 0 HD2 HIS A 36 5.463 8.153 -1.165 1.00 3.98 H new ATOM 0 HE1 HIS A 36 4.879 7.672 -5.332 1.00 4.68 H new ATOM 0 HE2 HIS A 36 5.991 6.702 -3.262 1.00 4.73 H new ATOM 120 N CYS A 37 1.337 8.369 -2.496 1.00 0.99 N ATOM 121 CA CYS A 37 0.656 7.635 -3.557 1.00 0.65 C ATOM 122 C CYS A 37 -0.840 7.942 -3.557 1.00 0.71 C ATOM 123 O CYS A 37 -1.508 7.828 -2.529 1.00 1.17 O ATOM 124 CB CYS A 37 0.849 6.128 -3.400 1.00 0.87 C ATOM 125 SG CYS A 37 2.552 5.581 -3.132 1.00 1.15 S ATOM 0 H CYS A 37 1.692 7.791 -1.734 1.00 0.99 H new ATOM 0 HA CYS A 37 1.096 7.956 -4.501 1.00 0.65 H new ATOM 0 HB2 CYS A 37 0.241 5.787 -2.562 1.00 0.87 H new ATOM 0 HB3 CYS A 37 0.465 5.636 -4.293 1.00 0.87 H new ATOM 0 HG CYS A 37 2.585 4.730 -2.149 1.00 1.15 H new ATOM 130 N ASP A 38 -1.348 8.330 -4.713 1.00 0.86 N ATOM 131 CA ASP A 38 -2.777 8.544 -4.892 1.00 1.39 C ATOM 132 C ASP A 38 -3.392 7.336 -5.571 1.00 1.35 C ATOM 133 O ASP A 38 -4.615 7.200 -5.649 1.00 1.67 O ATOM 134 CB ASP A 38 -3.047 9.799 -5.725 1.00 1.93 C ATOM 135 CG ASP A 38 -2.714 11.070 -4.980 1.00 2.68 C ATOM 136 OD1 ASP A 38 -1.547 11.510 -5.036 1.00 3.24 O ATOM 137 OD2 ASP A 38 -3.615 11.639 -4.336 1.00 3.17 O ATOM 0 H ASP A 38 -0.790 8.505 -5.548 1.00 0.86 H new ATOM 0 HA ASP A 38 -3.228 8.684 -3.910 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -2.460 9.755 -6.643 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -4.097 9.818 -6.018 1.00 1.93 H new ATOM 142 N LYS A 39 -2.528 6.474 -6.081 1.00 1.12 N ATOM 143 CA LYS A 39 -2.955 5.243 -6.718 1.00 1.22 C ATOM 144 C LYS A 39 -3.425 4.225 -5.684 1.00 1.24 C ATOM 145 O LYS A 39 -2.635 3.710 -4.889 1.00 1.35 O ATOM 146 CB LYS A 39 -1.816 4.650 -7.559 1.00 1.34 C ATOM 147 CG LYS A 39 -0.524 4.437 -6.780 1.00 1.42 C ATOM 148 CD LYS A 39 0.495 3.632 -7.575 1.00 1.58 C ATOM 149 CE LYS A 39 0.875 4.317 -8.878 1.00 2.13 C ATOM 150 NZ LYS A 39 1.883 3.534 -9.641 1.00 2.64 N ATOM 0 H LYS A 39 -1.517 6.608 -6.065 1.00 1.12 H new ATOM 0 HA LYS A 39 -3.793 5.479 -7.373 1.00 1.22 H new ATOM 0 HB2 LYS A 39 -2.141 3.696 -7.973 1.00 1.34 H new ATOM 0 HB3 LYS A 39 -1.616 5.312 -8.402 1.00 1.34 H new ATOM 0 HG2 LYS A 39 -0.096 5.404 -6.516 1.00 1.42 H new ATOM 0 HG3 LYS A 39 -0.745 3.921 -5.846 1.00 1.42 H new ATOM 0 HD2 LYS A 39 1.390 3.483 -6.970 1.00 1.58 H new ATOM 0 HD3 LYS A 39 0.087 2.644 -7.791 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -0.017 4.455 -9.489 1.00 2.13 H new ATOM 0 HE3 LYS A 39 1.272 5.310 -8.664 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 2.116 4.034 -10.523 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 2.744 3.424 -9.068 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 1.495 2.596 -9.867 1.00 2.64 H new ATOM 164 N LYS A 40 -4.717 3.957 -5.678 1.00 1.35 N ATOM 165 CA LYS A 40 -5.264 2.904 -4.839 1.00 1.51 C ATOM 166 C LYS A 40 -6.021 1.905 -5.700 1.00 1.39 C ATOM 167 O LYS A 40 -6.726 2.284 -6.637 1.00 1.52 O ATOM 168 CB LYS A 40 -6.157 3.476 -3.732 1.00 1.95 C ATOM 169 CG LYS A 40 -7.332 4.297 -4.231 1.00 2.36 C ATOM 170 CD LYS A 40 -8.094 4.906 -3.070 1.00 2.82 C ATOM 171 CE LYS A 40 -9.258 5.761 -3.540 1.00 3.15 C ATOM 172 NZ LYS A 40 -9.944 6.418 -2.397 1.00 3.47 N ATOM 0 H LYS A 40 -5.407 4.452 -6.243 1.00 1.35 H new ATOM 0 HA LYS A 40 -4.440 2.388 -4.346 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -6.537 2.652 -3.127 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -5.548 4.098 -3.077 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -6.975 5.087 -4.892 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -7.999 3.666 -4.819 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -8.466 4.111 -2.423 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -7.416 5.514 -2.470 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -8.897 6.520 -4.235 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -9.969 5.141 -4.086 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -10.734 6.994 -2.751 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -10.309 5.692 -1.747 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -9.270 7.028 -1.891 1.00 3.47 H new ATOM 186 N PHE A 41 -5.838 0.632 -5.399 1.00 1.36 N ATOM 187 CA PHE A 41 -6.397 -0.442 -6.201 1.00 1.38 C ATOM 188 C PHE A 41 -6.653 -1.663 -5.324 1.00 1.23 C ATOM 189 O PHE A 41 -6.954 -1.500 -4.142 1.00 1.33 O ATOM 190 CB PHE A 41 -5.476 -0.769 -7.393 1.00 1.59 C ATOM 191 CG PHE A 41 -4.000 -0.759 -7.085 1.00 1.50 C ATOM 192 CD1 PHE A 41 -3.318 0.434 -6.942 1.00 1.77 C ATOM 193 CD2 PHE A 41 -3.300 -1.949 -6.925 1.00 1.78 C ATOM 194 CE1 PHE A 41 -1.970 0.444 -6.645 1.00 2.08 C ATOM 195 CE2 PHE A 41 -1.952 -1.943 -6.633 1.00 2.12 C ATOM 196 CZ PHE A 41 -1.274 -0.737 -6.547 1.00 2.17 C ATOM 0 H PHE A 41 -5.299 0.314 -4.594 1.00 1.36 H new ATOM 0 HA PHE A 41 -7.352 -0.121 -6.616 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -5.744 -1.752 -7.779 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -5.670 -0.050 -8.189 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -3.845 1.369 -7.064 1.00 1.77 H new ATOM 0 HD2 PHE A 41 -3.818 -2.891 -7.031 1.00 1.78 H new ATOM 0 HE1 PHE A 41 -1.460 1.383 -6.489 1.00 2.08 H new ATOM 0 HE2 PHE A 41 -1.427 -2.873 -6.472 1.00 2.12 H new ATOM 0 HZ PHE A 41 -0.204 -0.726 -6.404 1.00 2.17 H new ATOM 206 N ASN A 42 -6.571 -2.867 -5.900 1.00 1.22 N ATOM 207 CA ASN A 42 -6.877 -4.100 -5.168 1.00 1.27 C ATOM 208 C ASN A 42 -6.172 -4.123 -3.809 1.00 1.10 C ATOM 209 O ASN A 42 -4.944 -4.057 -3.714 1.00 0.82 O ATOM 210 CB ASN A 42 -6.538 -5.348 -6.005 1.00 1.38 C ATOM 211 CG ASN A 42 -5.058 -5.526 -6.303 1.00 1.96 C ATOM 212 OD1 ASN A 42 -4.338 -6.185 -5.551 1.00 2.62 O ATOM 213 ND2 ASN A 42 -4.601 -4.971 -7.418 1.00 2.54 N ATOM 0 H ASN A 42 -6.295 -3.014 -6.871 1.00 1.22 H new ATOM 0 HA ASN A 42 -7.951 -4.119 -4.981 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -6.898 -6.232 -5.478 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -7.082 -5.296 -6.948 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -3.621 -5.083 -7.679 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -5.229 -4.433 -8.014 1.00 2.54 H new ATOM 220 N GLN A 43 -6.975 -4.187 -2.757 1.00 1.58 N ATOM 221 CA GLN A 43 -6.484 -3.959 -1.403 1.00 1.83 C ATOM 222 C GLN A 43 -6.244 -5.255 -0.637 1.00 1.49 C ATOM 223 O GLN A 43 -5.933 -5.223 0.556 1.00 1.67 O ATOM 224 CB GLN A 43 -7.476 -3.085 -0.632 1.00 2.54 C ATOM 225 CG GLN A 43 -8.873 -3.678 -0.554 1.00 3.27 C ATOM 226 CD GLN A 43 -9.796 -2.883 0.345 1.00 3.84 C ATOM 227 OE1 GLN A 43 -9.877 -3.136 1.546 1.00 4.35 O ATOM 228 NE2 GLN A 43 -10.502 -1.920 -0.225 1.00 4.23 N ATOM 0 H GLN A 43 -7.972 -4.395 -2.814 1.00 1.58 H new ATOM 0 HA GLN A 43 -5.523 -3.453 -1.493 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -7.100 -2.927 0.379 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -7.532 -2.106 -1.108 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -9.300 -3.725 -1.556 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -8.808 -4.702 -0.187 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -10.407 -1.741 -1.225 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -11.142 -1.357 0.335 1.00 4.23 H new ATOM 237 N VAL A 44 -6.391 -6.392 -1.300 1.00 1.21 N ATOM 238 CA VAL A 44 -6.217 -7.671 -0.629 1.00 1.03 C ATOM 239 C VAL A 44 -4.768 -8.141 -0.724 1.00 0.76 C ATOM 240 O VAL A 44 -4.058 -8.191 0.275 1.00 0.82 O ATOM 241 CB VAL A 44 -7.161 -8.755 -1.198 1.00 1.23 C ATOM 242 CG1 VAL A 44 -6.998 -10.063 -0.440 1.00 1.48 C ATOM 243 CG2 VAL A 44 -8.610 -8.287 -1.152 1.00 1.81 C ATOM 0 H VAL A 44 -6.628 -6.456 -2.290 1.00 1.21 H new ATOM 0 HA VAL A 44 -6.475 -7.518 0.419 1.00 1.03 H new ATOM 0 HB VAL A 44 -6.890 -8.927 -2.240 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -7.672 -10.812 -0.857 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -5.969 -10.410 -0.531 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -7.237 -9.906 0.612 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -9.257 -9.065 -1.557 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -8.893 -8.081 -0.120 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -8.718 -7.380 -1.746 1.00 1.81 H new ATOM 253 N GLY A 45 -4.329 -8.462 -1.931 1.00 0.72 N ATOM 254 CA GLY A 45 -3.001 -9.019 -2.110 1.00 0.88 C ATOM 255 C GLY A 45 -1.935 -7.968 -2.359 1.00 0.98 C ATOM 256 O GLY A 45 -0.977 -7.837 -1.582 1.00 1.05 O ATOM 0 H GLY A 45 -4.866 -8.348 -2.790 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -2.734 -9.594 -1.223 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -3.017 -9.715 -2.948 1.00 0.88 H new ATOM 260 N ASN A 46 -2.097 -7.204 -3.432 1.00 1.16 N ATOM 261 CA ASN A 46 -1.053 -6.282 -3.857 1.00 1.54 C ATOM 262 C ASN A 46 -0.820 -5.197 -2.821 1.00 1.33 C ATOM 263 O ASN A 46 0.315 -4.818 -2.579 1.00 1.31 O ATOM 264 CB ASN A 46 -1.374 -5.630 -5.200 1.00 2.04 C ATOM 265 CG ASN A 46 -0.193 -4.840 -5.736 1.00 2.90 C ATOM 266 OD1 ASN A 46 0.003 -3.672 -5.401 1.00 3.26 O ATOM 267 ND2 ASN A 46 0.600 -5.470 -6.581 1.00 3.74 N ATOM 0 H ASN A 46 -2.932 -7.204 -4.018 1.00 1.16 H new ATOM 0 HA ASN A 46 -0.147 -6.878 -3.968 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -1.655 -6.399 -5.920 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -2.233 -4.969 -5.088 1.00 2.04 H new ATOM 0 HD21 ASN A 46 1.406 -4.989 -6.979 1.00 3.74 H new ATOM 0 HD22 ASN A 46 0.407 -6.439 -6.836 1.00 3.74 H new ATOM 274 N LEU A 47 -1.890 -4.708 -2.201 1.00 1.27 N ATOM 275 CA LEU A 47 -1.763 -3.633 -1.219 1.00 1.23 C ATOM 276 C LEU A 47 -0.914 -4.074 -0.028 1.00 0.93 C ATOM 277 O LEU A 47 -0.219 -3.261 0.582 1.00 0.89 O ATOM 278 CB LEU A 47 -3.133 -3.144 -0.747 1.00 1.43 C ATOM 279 CG LEU A 47 -3.099 -1.891 0.135 1.00 1.47 C ATOM 280 CD1 LEU A 47 -2.461 -0.725 -0.610 1.00 1.64 C ATOM 281 CD2 LEU A 47 -4.500 -1.522 0.591 1.00 1.72 C ATOM 0 H LEU A 47 -2.844 -5.033 -2.357 1.00 1.27 H new ATOM 0 HA LEU A 47 -1.259 -2.801 -1.711 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -3.751 -2.939 -1.621 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.619 -3.948 -0.194 1.00 1.43 H new ATOM 0 HG LEU A 47 -2.494 -2.110 1.015 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -2.447 0.154 0.034 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -1.440 -0.987 -0.889 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -3.039 -0.507 -1.508 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -4.456 -0.630 1.216 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -5.126 -1.325 -0.279 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -4.925 -2.346 1.164 1.00 1.72 H new ATOM 293 N LYS A 48 -0.951 -5.363 0.288 1.00 0.78 N ATOM 294 CA LYS A 48 -0.092 -5.903 1.332 1.00 0.59 C ATOM 295 C LYS A 48 1.368 -5.757 0.928 1.00 0.52 C ATOM 296 O LYS A 48 2.196 -5.297 1.714 1.00 0.49 O ATOM 297 CB LYS A 48 -0.397 -7.375 1.607 1.00 0.61 C ATOM 298 CG LYS A 48 -1.733 -7.622 2.286 1.00 1.23 C ATOM 299 CD LYS A 48 -1.903 -9.092 2.634 1.00 1.75 C ATOM 300 CE LYS A 48 -3.236 -9.367 3.311 1.00 2.36 C ATOM 301 NZ LYS A 48 -3.415 -8.569 4.553 1.00 2.79 N ATOM 0 H LYS A 48 -1.561 -6.047 -0.159 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.285 -5.339 2.244 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -0.376 -7.920 0.663 1.00 0.61 H new ATOM 0 HB3 LYS A 48 0.396 -7.787 2.231 1.00 0.61 H new ATOM 0 HG2 LYS A 48 -1.802 -7.020 3.192 1.00 1.23 H new ATOM 0 HG3 LYS A 48 -2.543 -7.304 1.630 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -1.827 -9.690 1.726 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -1.091 -9.405 3.291 1.00 1.75 H new ATOM 0 HE2 LYS A 48 -4.046 -9.142 2.617 1.00 2.36 H new ATOM 0 HE3 LYS A 48 -3.307 -10.428 3.550 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 -4.222 -8.942 5.092 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 -2.553 -8.630 5.132 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 -3.595 -7.575 4.304 1.00 2.79 H new ATOM 315 N ALA A 49 1.675 -6.138 -0.311 1.00 0.63 N ATOM 316 CA ALA A 49 3.034 -6.007 -0.836 1.00 0.71 C ATOM 317 C ALA A 49 3.386 -4.536 -1.067 1.00 0.73 C ATOM 318 O ALA A 49 4.535 -4.125 -0.917 1.00 0.74 O ATOM 319 CB ALA A 49 3.180 -6.799 -2.127 1.00 0.91 C ATOM 0 H ALA A 49 1.005 -6.538 -0.968 1.00 0.63 H new ATOM 0 HA ALA A 49 3.728 -6.411 -0.099 1.00 0.71 H new ATOM 0 HB1 ALA A 49 4.196 -6.692 -2.506 1.00 0.91 H new ATOM 0 HB2 ALA A 49 2.974 -7.852 -1.933 1.00 0.91 H new ATOM 0 HB3 ALA A 49 2.475 -6.421 -2.867 1.00 0.91 H new ATOM 325 N HIS A 50 2.374 -3.761 -1.429 1.00 0.79 N ATOM 326 CA HIS A 50 2.505 -2.329 -1.671 1.00 0.87 C ATOM 327 C HIS A 50 3.034 -1.628 -0.421 1.00 0.71 C ATOM 328 O HIS A 50 4.067 -0.959 -0.453 1.00 0.67 O ATOM 329 CB HIS A 50 1.125 -1.778 -2.063 1.00 1.09 C ATOM 330 CG HIS A 50 1.112 -0.380 -2.601 1.00 1.12 C ATOM 331 ND1 HIS A 50 0.737 -0.065 -3.888 1.00 1.44 N ATOM 332 CD2 HIS A 50 1.378 0.798 -1.992 1.00 1.04 C ATOM 333 CE1 HIS A 50 0.782 1.264 -4.018 1.00 1.39 C ATOM 334 NE2 HIS A 50 1.168 1.842 -2.891 1.00 1.12 N ATOM 0 H HIS A 50 1.426 -4.112 -1.565 1.00 0.79 H new ATOM 0 HA HIS A 50 3.215 -2.147 -2.478 1.00 0.87 H new ATOM 0 HB2 HIS A 50 0.689 -2.440 -2.812 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.477 -1.817 -1.188 1.00 1.09 H new ATOM 0 HD1 HIS A 50 0.471 -0.730 -4.615 1.00 1.44 H new ATOM 0 HD2 HIS A 50 1.703 0.912 -0.968 1.00 1.04 H new ATOM 0 HE1 HIS A 50 0.536 1.797 -4.924 1.00 1.39 H new ATOM 342 N LEU A 51 2.332 -1.806 0.686 1.00 0.67 N ATOM 343 CA LEU A 51 2.733 -1.205 1.951 1.00 0.63 C ATOM 344 C LEU A 51 4.059 -1.794 2.419 1.00 0.48 C ATOM 345 O LEU A 51 4.871 -1.114 3.048 1.00 0.52 O ATOM 346 CB LEU A 51 1.653 -1.441 3.004 1.00 0.72 C ATOM 347 CG LEU A 51 0.276 -0.878 2.653 1.00 1.02 C ATOM 348 CD1 LEU A 51 -0.753 -1.340 3.668 1.00 1.39 C ATOM 349 CD2 LEU A 51 0.322 0.643 2.594 1.00 1.18 C ATOM 0 H LEU A 51 1.479 -2.363 0.736 1.00 0.67 H new ATOM 0 HA LEU A 51 2.860 -0.132 1.807 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.558 -2.514 3.172 1.00 0.72 H new ATOM 0 HB3 LEU A 51 1.981 -0.999 3.945 1.00 0.72 H new ATOM 0 HG LEU A 51 -0.013 -1.251 1.670 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -1.730 -0.932 3.407 1.00 1.39 H new ATOM 0 HD12 LEU A 51 -0.802 -2.429 3.667 1.00 1.39 H new ATOM 0 HD13 LEU A 51 -0.467 -0.991 4.660 1.00 1.39 H new ATOM 0 HD21 LEU A 51 -0.667 1.027 2.343 1.00 1.18 H new ATOM 0 HD22 LEU A 51 0.629 1.036 3.564 1.00 1.18 H new ATOM 0 HD23 LEU A 51 1.037 0.956 1.833 1.00 1.18 H new ATOM 361 N LYS A 52 4.271 -3.058 2.076 1.00 0.42 N ATOM 362 CA LYS A 52 5.478 -3.777 2.451 1.00 0.43 C ATOM 363 C LYS A 52 6.719 -3.151 1.819 1.00 0.46 C ATOM 364 O LYS A 52 7.714 -2.929 2.498 1.00 0.56 O ATOM 365 CB LYS A 52 5.363 -5.245 2.040 1.00 0.55 C ATOM 366 CG LYS A 52 6.595 -6.070 2.360 1.00 1.02 C ATOM 367 CD LYS A 52 6.473 -7.471 1.795 1.00 1.66 C ATOM 368 CE LYS A 52 7.780 -8.230 1.913 1.00 2.14 C ATOM 369 NZ LYS A 52 7.727 -9.536 1.204 1.00 2.82 N ATOM 0 H LYS A 52 3.611 -3.612 1.530 1.00 0.42 H new ATOM 0 HA LYS A 52 5.585 -3.713 3.534 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.502 -5.686 2.541 1.00 0.55 H new ATOM 0 HB3 LYS A 52 5.170 -5.298 0.969 1.00 0.55 H new ATOM 0 HG2 LYS A 52 7.479 -5.584 1.948 1.00 1.02 H new ATOM 0 HG3 LYS A 52 6.733 -6.120 3.440 1.00 1.02 H new ATOM 0 HD2 LYS A 52 5.688 -8.011 2.324 1.00 1.66 H new ATOM 0 HD3 LYS A 52 6.174 -7.418 0.748 1.00 1.66 H new ATOM 0 HE2 LYS A 52 8.589 -7.626 1.502 1.00 2.14 H new ATOM 0 HE3 LYS A 52 8.009 -8.397 2.965 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 8.639 -10.025 1.308 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 6.971 -10.122 1.613 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 7.533 -9.376 0.195 1.00 2.82 H new ATOM 383 N ILE A 53 6.655 -2.849 0.525 1.00 0.49 N ATOM 384 CA ILE A 53 7.815 -2.301 -0.171 1.00 0.58 C ATOM 385 C ILE A 53 8.099 -0.871 0.279 1.00 0.56 C ATOM 386 O ILE A 53 9.226 -0.388 0.163 1.00 0.66 O ATOM 387 CB ILE A 53 7.658 -2.344 -1.710 1.00 0.74 C ATOM 388 CG1 ILE A 53 6.484 -1.474 -2.168 1.00 1.49 C ATOM 389 CG2 ILE A 53 7.475 -3.781 -2.182 1.00 1.56 C ATOM 390 CD1 ILE A 53 6.311 -1.416 -3.673 1.00 2.10 C ATOM 0 H ILE A 53 5.825 -2.972 -0.056 1.00 0.49 H new ATOM 0 HA ILE A 53 8.660 -2.936 0.094 1.00 0.58 H new ATOM 0 HB ILE A 53 8.567 -1.942 -2.156 1.00 0.74 H new ATOM 0 HG12 ILE A 53 5.566 -1.856 -1.721 1.00 1.49 H new ATOM 0 HG13 ILE A 53 6.626 -0.462 -1.789 1.00 1.49 H new ATOM 0 HG21 ILE A 53 7.366 -3.797 -3.266 1.00 1.56 H new ATOM 0 HG22 ILE A 53 8.346 -4.371 -1.896 1.00 1.56 H new ATOM 0 HG23 ILE A 53 6.583 -4.204 -1.721 1.00 1.56 H new ATOM 0 HD11 ILE A 53 5.460 -0.781 -3.917 1.00 2.10 H new ATOM 0 HD12 ILE A 53 7.213 -1.005 -4.127 1.00 2.10 H new ATOM 0 HD13 ILE A 53 6.136 -2.421 -4.058 1.00 2.10 H new ATOM 402 N HIS A 54 7.083 -0.198 0.809 1.00 0.54 N ATOM 403 CA HIS A 54 7.273 1.148 1.340 1.00 0.63 C ATOM 404 C HIS A 54 7.949 1.115 2.708 1.00 0.66 C ATOM 405 O HIS A 54 8.671 2.040 3.073 1.00 0.80 O ATOM 406 CB HIS A 54 5.948 1.899 1.440 1.00 0.75 C ATOM 407 CG HIS A 54 5.443 2.420 0.130 1.00 0.92 C ATOM 408 ND1 HIS A 54 5.988 3.496 -0.535 1.00 1.31 N ATOM 409 CD2 HIS A 54 4.401 2.006 -0.625 1.00 0.94 C ATOM 410 CE1 HIS A 54 5.263 3.700 -1.646 1.00 1.44 C ATOM 411 NE2 HIS A 54 4.288 2.821 -1.745 1.00 1.21 N ATOM 0 H HIS A 54 6.131 -0.556 0.882 1.00 0.54 H new ATOM 0 HA HIS A 54 7.922 1.676 0.641 1.00 0.63 H new ATOM 0 HB2 HIS A 54 5.197 1.235 1.869 1.00 0.75 H new ATOM 0 HB3 HIS A 54 6.067 2.734 2.130 1.00 0.75 H new ATOM 0 HD2 HIS A 54 3.756 1.171 -0.394 1.00 0.94 H new ATOM 0 HE1 HIS A 54 5.454 4.483 -2.365 1.00 1.44 H new ATOM 0 HE2 HIS A 54 3.594 2.752 -2.489 1.00 1.21 H new ATOM 419 N ILE A 55 7.710 0.055 3.468 1.00 0.63 N ATOM 420 CA ILE A 55 8.327 -0.084 4.781 1.00 0.78 C ATOM 421 C ILE A 55 9.595 -0.928 4.690 1.00 0.81 C ATOM 422 O ILE A 55 10.276 -1.164 5.692 1.00 1.03 O ATOM 423 CB ILE A 55 7.364 -0.706 5.816 1.00 0.86 C ATOM 424 CG1 ILE A 55 6.973 -2.133 5.412 1.00 1.20 C ATOM 425 CG2 ILE A 55 6.125 0.169 5.978 1.00 1.81 C ATOM 426 CD1 ILE A 55 6.055 -2.818 6.404 1.00 1.40 C ATOM 0 H ILE A 55 7.098 -0.716 3.201 1.00 0.63 H new ATOM 0 HA ILE A 55 8.579 0.921 5.120 1.00 0.78 H new ATOM 0 HB ILE A 55 7.878 -0.759 6.775 1.00 0.86 H new ATOM 0 HG12 ILE A 55 6.484 -2.104 4.438 1.00 1.20 H new ATOM 0 HG13 ILE A 55 7.878 -2.729 5.297 1.00 1.20 H new ATOM 0 HG21 ILE A 55 5.455 -0.281 6.710 1.00 1.81 H new ATOM 0 HG22 ILE A 55 6.422 1.161 6.319 1.00 1.81 H new ATOM 0 HG23 ILE A 55 5.612 0.254 5.020 1.00 1.81 H new ATOM 0 HD11 ILE A 55 5.822 -3.823 6.051 1.00 1.40 H new ATOM 0 HD12 ILE A 55 6.549 -2.880 7.374 1.00 1.40 H new ATOM 0 HD13 ILE A 55 5.133 -2.245 6.502 1.00 1.40 H new ATOM 438 N ALA A 56 9.903 -1.371 3.482 1.00 0.85 N ATOM 439 CA ALA A 56 11.092 -2.166 3.233 1.00 0.97 C ATOM 440 C ALA A 56 12.291 -1.253 3.068 1.00 1.02 C ATOM 441 O ALA A 56 12.153 -0.102 2.649 1.00 1.50 O ATOM 442 CB ALA A 56 10.904 -3.025 1.992 1.00 1.46 C ATOM 0 H ALA A 56 9.339 -1.190 2.652 1.00 0.85 H new ATOM 0 HA ALA A 56 11.263 -2.826 4.083 1.00 0.97 H new ATOM 0 HB1 ALA A 56 11.804 -3.615 1.818 1.00 1.46 H new ATOM 0 HB2 ALA A 56 10.054 -3.692 2.137 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.719 -2.384 1.130 1.00 1.46 H new ATOM 448 N ASP A 57 13.462 -1.766 3.401 1.00 1.01 N ATOM 449 CA ASP A 57 14.677 -0.972 3.334 1.00 1.41 C ATOM 450 C ASP A 57 15.138 -0.835 1.890 1.00 1.54 C ATOM 451 O ASP A 57 14.988 -1.756 1.082 1.00 1.46 O ATOM 452 CB ASP A 57 15.789 -1.586 4.197 1.00 1.80 C ATOM 453 CG ASP A 57 16.388 -2.842 3.598 1.00 2.22 C ATOM 454 OD1 ASP A 57 15.748 -3.912 3.692 1.00 2.82 O ATOM 455 OD2 ASP A 57 17.491 -2.765 3.014 1.00 2.62 O ATOM 0 H ASP A 57 13.598 -2.725 3.720 1.00 1.01 H new ATOM 0 HA ASP A 57 14.456 0.020 3.729 1.00 1.41 H new ATOM 0 HB2 ASP A 57 16.578 -0.848 4.340 1.00 1.80 H new ATOM 0 HB3 ASP A 57 15.388 -1.818 5.183 1.00 1.80 H new