USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 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 -134:sc= 0.522 USER MOD Set 1.2: A 37 CYS SG : rot 155:sc= 1.59 USER MOD Set 1.3: A 50 HIS : no HE2:sc= 0.854 K(o=2.9,f=-3.1!) USER MOD Set 1.4: A 54 HIS : no HD1:sc= -0.0876 K(o=2.9,f=0.72) USER MOD Single : A 36 HIS : no HD1:sc=-0.00577 X(o=-0.0058,f=-0.0058) USER MOD Single : A 39 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.181) USER MOD Single : A 40 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0752) USER MOD Single : A 42 ASN : amide:sc= -0.123 K(o=-0.12,f=-1.6!) USER MOD Single : A 43 GLN : amide:sc= -1.66! C(o=-1.7!,f=-3.9!) USER MOD Single : A 46 ASN : amide:sc= -3.92! K(o=-3.9!,f=-0.42) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 34 -2.804 4.459 1.125 1.00 1.69 N ATOM 79 CA CYS A 34 -1.491 5.035 1.318 1.00 1.29 C ATOM 80 C CYS A 34 -1.532 6.525 1.001 1.00 1.25 C ATOM 81 O CYS A 34 -1.730 6.912 -0.148 1.00 1.64 O ATOM 82 CB CYS A 34 -0.475 4.334 0.420 1.00 1.30 C ATOM 83 SG CYS A 34 1.220 4.914 0.627 1.00 1.39 S ATOM 0 HA CYS A 34 -1.190 4.900 2.357 1.00 1.29 H new ATOM 0 HB2 CYS A 34 -0.508 3.263 0.621 1.00 1.30 H new ATOM 0 HB3 CYS A 34 -0.770 4.472 -0.620 1.00 1.30 H new ATOM 0 HG CYS A 34 1.760 5.103 -0.541 1.00 1.39 H new ATOM 88 N PRO A 35 -1.342 7.377 2.016 1.00 1.27 N ATOM 89 CA PRO A 35 -1.404 8.833 1.852 1.00 1.57 C ATOM 90 C PRO A 35 -0.262 9.370 0.997 1.00 1.54 C ATOM 91 O PRO A 35 -0.361 10.452 0.418 1.00 1.89 O ATOM 92 CB PRO A 35 -1.289 9.371 3.284 1.00 2.10 C ATOM 93 CG PRO A 35 -1.523 8.196 4.174 1.00 2.23 C ATOM 94 CD PRO A 35 -1.054 6.997 3.405 1.00 1.55 C ATOM 0 HA PRO A 35 -2.317 9.139 1.341 1.00 1.57 H new ATOM 0 HB2 PRO A 35 -0.306 9.807 3.461 1.00 2.10 H new ATOM 0 HB3 PRO A 35 -2.024 10.155 3.468 1.00 2.10 H new ATOM 0 HG2 PRO A 35 -0.973 8.299 5.110 1.00 2.23 H new ATOM 0 HG3 PRO A 35 -2.578 8.106 4.432 1.00 2.23 H new ATOM 0 HD2 PRO A 35 0.007 6.805 3.561 1.00 1.55 H new ATOM 0 HD3 PRO A 35 -1.588 6.093 3.697 1.00 1.55 H new ATOM 102 N HIS A 36 0.814 8.600 0.911 1.00 1.67 N ATOM 103 CA HIS A 36 2.003 9.025 0.186 1.00 2.05 C ATOM 104 C HIS A 36 1.876 8.726 -1.305 1.00 1.57 C ATOM 105 O HIS A 36 2.606 9.285 -2.123 1.00 1.95 O ATOM 106 CB HIS A 36 3.243 8.328 0.748 1.00 2.81 C ATOM 107 CG HIS A 36 4.532 8.887 0.229 1.00 3.37 C ATOM 108 ND1 HIS A 36 5.238 8.325 -0.810 1.00 3.96 N ATOM 109 CD2 HIS A 36 5.232 9.977 0.611 1.00 3.98 C ATOM 110 CE1 HIS A 36 6.315 9.046 -1.045 1.00 4.68 C ATOM 111 NE2 HIS A 36 6.339 10.055 -0.197 1.00 4.73 N ATOM 0 H HIS A 36 0.888 7.675 1.336 1.00 1.67 H new ATOM 0 HA HIS A 36 2.105 10.103 0.314 1.00 2.05 H new ATOM 0 HB2 HIS A 36 3.233 8.408 1.835 1.00 2.81 H new ATOM 0 HB3 HIS A 36 3.194 7.266 0.506 1.00 2.81 H new ATOM 0 HD2 HIS A 36 4.970 10.661 1.405 1.00 3.98 H new ATOM 0 HE1 HIS A 36 7.055 8.844 -1.805 1.00 4.68 H new ATOM 0 HE2 HIS A 36 7.061 10.774 -0.149 1.00 4.73 H new ATOM 120 N CYS A 37 0.956 7.844 -1.659 1.00 0.99 N ATOM 121 CA CYS A 37 0.812 7.437 -3.048 1.00 0.65 C ATOM 122 C CYS A 37 -0.528 7.880 -3.616 1.00 0.71 C ATOM 123 O CYS A 37 -1.527 7.963 -2.900 1.00 1.17 O ATOM 124 CB CYS A 37 0.989 5.928 -3.188 1.00 0.87 C ATOM 125 SG CYS A 37 2.654 5.356 -2.781 1.00 1.15 S ATOM 0 H CYS A 37 0.304 7.400 -1.012 1.00 0.99 H new ATOM 0 HA CYS A 37 1.596 7.929 -3.624 1.00 0.65 H new ATOM 0 HB2 CYS A 37 0.272 5.424 -2.540 1.00 0.87 H new ATOM 0 HB3 CYS A 37 0.753 5.636 -4.211 1.00 0.87 H new ATOM 0 HG CYS A 37 2.606 4.113 -2.404 1.00 1.15 H new ATOM 130 N ASP A 38 -0.535 8.160 -4.907 1.00 0.86 N ATOM 131 CA ASP A 38 -1.712 8.695 -5.575 1.00 1.39 C ATOM 132 C ASP A 38 -2.335 7.670 -6.512 1.00 1.35 C ATOM 133 O ASP A 38 -3.123 8.015 -7.394 1.00 1.67 O ATOM 134 CB ASP A 38 -1.339 9.957 -6.358 1.00 1.93 C ATOM 135 CG ASP A 38 -0.044 9.801 -7.141 1.00 2.68 C ATOM 136 OD1 ASP A 38 -0.079 9.197 -8.236 1.00 3.17 O ATOM 137 OD2 ASP A 38 1.014 10.274 -6.674 1.00 3.24 O ATOM 0 H ASP A 38 0.269 8.025 -5.520 1.00 0.86 H new ATOM 0 HA ASP A 38 -2.448 8.943 -4.810 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -2.147 10.205 -7.046 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -1.242 10.794 -5.666 1.00 1.93 H new ATOM 142 N LYS A 39 -2.000 6.409 -6.302 1.00 1.12 N ATOM 143 CA LYS A 39 -2.463 5.344 -7.180 1.00 1.22 C ATOM 144 C LYS A 39 -3.414 4.414 -6.434 1.00 1.24 C ATOM 145 O LYS A 39 -3.397 4.351 -5.204 1.00 1.35 O ATOM 146 CB LYS A 39 -1.271 4.558 -7.731 1.00 1.34 C ATOM 147 CG LYS A 39 -0.095 5.441 -8.113 1.00 1.42 C ATOM 148 CD LYS A 39 0.963 4.673 -8.885 1.00 1.58 C ATOM 149 CE LYS A 39 2.271 5.444 -8.944 1.00 2.13 C ATOM 150 NZ LYS A 39 2.082 6.858 -9.362 1.00 2.64 N ATOM 0 H LYS A 39 -1.409 6.096 -5.532 1.00 1.12 H new ATOM 0 HA LYS A 39 -3.003 5.791 -8.015 1.00 1.22 H new ATOM 0 HB2 LYS A 39 -0.945 3.834 -6.984 1.00 1.34 H new ATOM 0 HB3 LYS A 39 -1.591 3.992 -8.606 1.00 1.34 H new ATOM 0 HG2 LYS A 39 -0.450 6.277 -8.716 1.00 1.42 H new ATOM 0 HG3 LYS A 39 0.349 5.864 -7.212 1.00 1.42 H new ATOM 0 HD2 LYS A 39 1.130 3.705 -8.413 1.00 1.58 H new ATOM 0 HD3 LYS A 39 0.608 4.477 -9.897 1.00 1.58 H new ATOM 0 HE2 LYS A 39 2.748 5.419 -7.964 1.00 2.13 H new ATOM 0 HE3 LYS A 39 2.949 4.950 -9.641 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 3.009 7.291 -9.550 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 1.503 6.890 -10.225 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 1.602 7.383 -8.603 1.00 2.64 H new ATOM 164 N LYS A 40 -4.237 3.697 -7.186 1.00 1.35 N ATOM 165 CA LYS A 40 -5.241 2.817 -6.606 1.00 1.51 C ATOM 166 C LYS A 40 -4.761 1.373 -6.622 1.00 1.39 C ATOM 167 O LYS A 40 -4.536 0.794 -7.686 1.00 1.52 O ATOM 168 CB LYS A 40 -6.560 2.945 -7.371 1.00 1.95 C ATOM 169 CG LYS A 40 -7.196 4.321 -7.254 1.00 2.36 C ATOM 170 CD LYS A 40 -8.418 4.444 -8.149 1.00 2.82 C ATOM 171 CE LYS A 40 -9.103 5.790 -7.981 1.00 3.15 C ATOM 172 NZ LYS A 40 -9.761 5.923 -6.655 1.00 3.47 N ATOM 0 H LYS A 40 -4.228 3.708 -8.206 1.00 1.35 H new ATOM 0 HA LYS A 40 -5.404 3.114 -5.570 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -6.384 2.723 -8.423 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -7.260 2.197 -7.000 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -7.482 4.505 -6.218 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -6.467 5.085 -7.524 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -8.122 4.314 -9.190 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -9.122 3.645 -7.916 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -8.369 6.587 -8.102 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -9.846 5.918 -8.768 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -10.341 6.786 -6.640 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -10.368 5.096 -6.484 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -9.036 5.980 -5.912 1.00 3.47 H new ATOM 186 N PHE A 41 -4.611 0.800 -5.439 1.00 1.36 N ATOM 187 CA PHE A 41 -4.097 -0.554 -5.300 1.00 1.38 C ATOM 188 C PHE A 41 -5.177 -1.469 -4.740 1.00 1.23 C ATOM 189 O PHE A 41 -5.996 -1.034 -3.928 1.00 1.33 O ATOM 190 CB PHE A 41 -2.888 -0.558 -4.361 1.00 1.59 C ATOM 191 CG PHE A 41 -1.865 0.494 -4.685 1.00 1.50 C ATOM 192 CD1 PHE A 41 -1.031 0.352 -5.780 1.00 1.78 C ATOM 193 CD2 PHE A 41 -1.743 1.624 -3.895 1.00 1.77 C ATOM 194 CE1 PHE A 41 -0.094 1.319 -6.084 1.00 2.12 C ATOM 195 CE2 PHE A 41 -0.807 2.596 -4.193 1.00 2.08 C ATOM 196 CZ PHE A 41 0.020 2.442 -5.287 1.00 2.17 C ATOM 0 H PHE A 41 -4.840 1.255 -4.555 1.00 1.36 H new ATOM 0 HA PHE A 41 -3.794 -0.917 -6.282 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -3.234 -0.412 -3.338 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -2.413 -1.538 -4.400 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -1.114 -0.526 -6.404 1.00 1.78 H new ATOM 0 HD2 PHE A 41 -2.386 1.747 -3.036 1.00 1.77 H new ATOM 0 HE1 PHE A 41 0.549 1.198 -6.943 1.00 2.12 H new ATOM 0 HE2 PHE A 41 -0.723 3.475 -3.571 1.00 2.08 H new ATOM 0 HZ PHE A 41 0.755 3.198 -5.520 1.00 2.17 H new ATOM 206 N ASN A 42 -5.184 -2.724 -5.183 1.00 1.22 N ATOM 207 CA ASN A 42 -6.108 -3.722 -4.644 1.00 1.27 C ATOM 208 C ASN A 42 -5.916 -3.848 -3.142 1.00 1.10 C ATOM 209 O ASN A 42 -4.842 -4.224 -2.673 1.00 0.82 O ATOM 210 CB ASN A 42 -5.920 -5.080 -5.323 1.00 1.38 C ATOM 211 CG ASN A 42 -6.588 -5.152 -6.680 1.00 1.96 C ATOM 212 OD1 ASN A 42 -7.588 -4.477 -6.930 1.00 2.62 O ATOM 213 ND2 ASN A 42 -6.050 -5.979 -7.561 1.00 2.54 N ATOM 0 H ASN A 42 -4.562 -3.075 -5.912 1.00 1.22 H new ATOM 0 HA ASN A 42 -7.126 -3.389 -4.848 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -4.855 -5.281 -5.436 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -6.326 -5.862 -4.681 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -6.464 -6.076 -8.488 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -5.221 -6.520 -7.313 1.00 2.54 H new ATOM 220 N GLN A 43 -6.979 -3.562 -2.408 1.00 1.58 N ATOM 221 CA GLN A 43 -6.906 -3.303 -0.973 1.00 1.83 C ATOM 222 C GLN A 43 -6.557 -4.546 -0.160 1.00 1.49 C ATOM 223 O GLN A 43 -6.221 -4.437 1.020 1.00 1.67 O ATOM 224 CB GLN A 43 -8.229 -2.706 -0.471 1.00 2.54 C ATOM 225 CG GLN A 43 -8.650 -1.427 -1.187 1.00 3.27 C ATOM 226 CD GLN A 43 -9.190 -1.678 -2.584 1.00 3.84 C ATOM 227 OE1 GLN A 43 -9.786 -2.718 -2.858 1.00 4.35 O ATOM 228 NE2 GLN A 43 -8.971 -0.735 -3.483 1.00 4.23 N ATOM 0 H GLN A 43 -7.923 -3.502 -2.790 1.00 1.58 H new ATOM 0 HA GLN A 43 -6.097 -2.588 -0.827 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -9.017 -3.450 -0.587 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -8.140 -2.499 0.596 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -9.412 -0.920 -0.595 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -7.795 -0.754 -1.250 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -8.473 0.115 -3.219 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -9.300 -0.857 -4.441 1.00 4.23 H new ATOM 237 N VAL A 44 -6.674 -5.721 -0.764 1.00 1.21 N ATOM 238 CA VAL A 44 -6.314 -6.953 -0.075 1.00 1.03 C ATOM 239 C VAL A 44 -4.847 -7.355 -0.313 1.00 0.76 C ATOM 240 O VAL A 44 -4.022 -7.260 0.595 1.00 0.82 O ATOM 241 CB VAL A 44 -7.270 -8.123 -0.424 1.00 1.23 C ATOM 242 CG1 VAL A 44 -8.615 -7.917 0.254 1.00 1.48 C ATOM 243 CG2 VAL A 44 -7.466 -8.273 -1.931 1.00 1.81 C ATOM 0 H VAL A 44 -7.011 -5.847 -1.718 1.00 1.21 H new ATOM 0 HA VAL A 44 -6.425 -6.741 0.988 1.00 1.03 H new ATOM 0 HB VAL A 44 -6.810 -9.041 -0.058 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -9.279 -8.744 0.003 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -8.476 -7.879 1.334 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -9.055 -6.981 -0.088 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -8.143 -9.104 -2.129 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -7.891 -7.355 -2.336 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -6.504 -8.467 -2.405 1.00 1.81 H new ATOM 253 N GLY A 45 -4.518 -7.781 -1.530 1.00 0.72 N ATOM 254 CA GLY A 45 -3.205 -8.348 -1.790 1.00 0.88 C ATOM 255 C GLY A 45 -2.184 -7.331 -2.260 1.00 0.98 C ATOM 256 O GLY A 45 -1.086 -7.245 -1.712 1.00 1.05 O ATOM 0 H GLY A 45 -5.136 -7.744 -2.340 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -2.838 -8.824 -0.881 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -3.299 -9.130 -2.544 1.00 0.88 H new ATOM 260 N ASN A 46 -2.524 -6.575 -3.289 1.00 1.16 N ATOM 261 CA ASN A 46 -1.585 -5.615 -3.862 1.00 1.54 C ATOM 262 C ASN A 46 -1.221 -4.542 -2.839 1.00 1.33 C ATOM 263 O ASN A 46 -0.081 -4.091 -2.775 1.00 1.31 O ATOM 264 CB ASN A 46 -2.173 -4.963 -5.115 1.00 2.04 C ATOM 265 CG ASN A 46 -1.134 -4.202 -5.919 1.00 2.90 C ATOM 266 OD1 ASN A 46 -0.508 -4.752 -6.824 1.00 3.26 O ATOM 267 ND2 ASN A 46 -0.937 -2.933 -5.595 1.00 3.74 N ATOM 0 H ASN A 46 -3.436 -6.603 -3.745 1.00 1.16 H new ATOM 0 HA ASN A 46 -0.681 -6.155 -4.141 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -2.622 -5.732 -5.744 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -2.973 -4.282 -4.824 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -0.247 -2.378 -6.102 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -1.475 -2.510 -4.838 1.00 3.74 H new ATOM 274 N LEU A 47 -2.197 -4.153 -2.031 1.00 1.27 N ATOM 275 CA LEU A 47 -2.004 -3.112 -1.030 1.00 1.23 C ATOM 276 C LEU A 47 -1.029 -3.570 0.055 1.00 0.93 C ATOM 277 O LEU A 47 -0.130 -2.822 0.437 1.00 0.89 O ATOM 278 CB LEU A 47 -3.361 -2.715 -0.426 1.00 1.43 C ATOM 279 CG LEU A 47 -3.357 -1.500 0.509 1.00 1.47 C ATOM 280 CD1 LEU A 47 -4.685 -0.765 0.417 1.00 1.64 C ATOM 281 CD2 LEU A 47 -3.101 -1.927 1.948 1.00 1.72 C ATOM 0 H LEU A 47 -3.138 -4.546 -2.050 1.00 1.27 H new ATOM 0 HA LEU A 47 -1.567 -2.237 -1.511 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -4.054 -2.516 -1.243 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.754 -3.570 0.125 1.00 1.43 H new ATOM 0 HG LEU A 47 -2.554 -0.831 0.198 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -4.671 0.096 1.085 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -4.844 -0.427 -0.607 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -5.493 -1.436 0.707 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -3.102 -1.049 2.594 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -3.884 -2.614 2.268 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -2.133 -2.424 2.013 1.00 1.72 H new ATOM 293 N LYS A 48 -1.189 -4.806 0.528 1.00 0.78 N ATOM 294 CA LYS A 48 -0.324 -5.328 1.585 1.00 0.59 C ATOM 295 C LYS A 48 1.116 -5.450 1.085 1.00 0.52 C ATOM 296 O LYS A 48 2.067 -5.176 1.819 1.00 0.49 O ATOM 297 CB LYS A 48 -0.830 -6.685 2.098 1.00 0.61 C ATOM 298 CG LYS A 48 -0.637 -7.830 1.123 1.00 1.23 C ATOM 299 CD LYS A 48 -1.103 -9.152 1.704 1.00 1.75 C ATOM 300 CE LYS A 48 -0.936 -10.281 0.701 1.00 2.36 C ATOM 301 NZ LYS A 48 -1.376 -11.588 1.254 1.00 2.79 N ATOM 0 H LYS A 48 -1.902 -5.458 0.200 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.348 -4.624 2.417 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -0.315 -6.924 3.028 1.00 0.61 H new ATOM 0 HB3 LYS A 48 -1.891 -6.599 2.334 1.00 0.61 H new ATOM 0 HG2 LYS A 48 -1.188 -7.622 0.206 1.00 1.23 H new ATOM 0 HG3 LYS A 48 0.416 -7.903 0.853 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -0.534 -9.376 2.606 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -2.150 -9.075 1.998 1.00 1.75 H new ATOM 0 HE2 LYS A 48 -1.511 -10.056 -0.197 1.00 2.36 H new ATOM 0 HE3 LYS A 48 0.110 -10.348 0.402 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 -1.245 -12.330 0.537 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 -0.811 -11.817 2.096 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 -2.381 -11.533 1.516 1.00 2.79 H new ATOM 315 N ALA A 49 1.269 -5.848 -0.175 1.00 0.63 N ATOM 316 CA ALA A 49 2.586 -5.952 -0.790 1.00 0.71 C ATOM 317 C ALA A 49 3.188 -4.566 -0.954 1.00 0.73 C ATOM 318 O ALA A 49 4.385 -4.362 -0.739 1.00 0.74 O ATOM 319 CB ALA A 49 2.491 -6.657 -2.138 1.00 0.91 C ATOM 0 H ALA A 49 0.496 -6.104 -0.789 1.00 0.63 H new ATOM 0 HA ALA A 49 3.233 -6.543 -0.142 1.00 0.71 H new ATOM 0 HB1 ALA A 49 3.484 -6.726 -2.583 1.00 0.91 H new ATOM 0 HB2 ALA A 49 2.086 -7.659 -1.997 1.00 0.91 H new ATOM 0 HB3 ALA A 49 1.835 -6.091 -2.799 1.00 0.91 H new ATOM 325 N HIS A 50 2.337 -3.616 -1.313 1.00 0.79 N ATOM 326 CA HIS A 50 2.744 -2.228 -1.471 1.00 0.87 C ATOM 327 C HIS A 50 3.209 -1.645 -0.137 1.00 0.71 C ATOM 328 O HIS A 50 4.110 -0.811 -0.093 1.00 0.67 O ATOM 329 CB HIS A 50 1.582 -1.410 -2.040 1.00 1.09 C ATOM 330 CG HIS A 50 1.908 0.031 -2.277 1.00 1.12 C ATOM 331 ND1 HIS A 50 2.500 0.508 -3.426 1.00 1.44 N ATOM 332 CD2 HIS A 50 1.721 1.108 -1.476 1.00 1.04 C ATOM 333 CE1 HIS A 50 2.655 1.827 -3.293 1.00 1.39 C ATOM 334 NE2 HIS A 50 2.196 2.247 -2.122 1.00 1.12 N ATOM 0 H HIS A 50 1.349 -3.785 -1.502 1.00 0.79 H new ATOM 0 HA HIS A 50 3.582 -2.185 -2.167 1.00 0.87 H new ATOM 0 HB2 HIS A 50 1.262 -1.859 -2.981 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.737 -1.472 -1.354 1.00 1.09 H new ATOM 0 HD1 HIS A 50 2.772 -0.049 -4.236 1.00 1.44 H new ATOM 0 HD2 HIS A 50 1.275 1.087 -0.493 1.00 1.04 H new ATOM 0 HE1 HIS A 50 3.097 2.468 -4.041 1.00 1.39 H new ATOM 342 N LEU A 51 2.592 -2.091 0.948 1.00 0.67 N ATOM 343 CA LEU A 51 2.988 -1.649 2.276 1.00 0.63 C ATOM 344 C LEU A 51 4.317 -2.276 2.677 1.00 0.48 C ATOM 345 O LEU A 51 5.104 -1.667 3.402 1.00 0.52 O ATOM 346 CB LEU A 51 1.915 -1.997 3.310 1.00 0.72 C ATOM 347 CG LEU A 51 0.582 -1.267 3.139 1.00 1.02 C ATOM 348 CD1 LEU A 51 -0.375 -1.641 4.261 1.00 1.39 C ATOM 349 CD2 LEU A 51 0.794 0.240 3.086 1.00 1.18 C ATOM 0 H LEU A 51 1.819 -2.756 0.935 1.00 0.67 H new ATOM 0 HA LEU A 51 3.104 -0.566 2.246 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.730 -3.071 3.271 1.00 0.72 H new ATOM 0 HB3 LEU A 51 2.306 -1.777 4.303 1.00 0.72 H new ATOM 0 HG LEU A 51 0.138 -1.577 2.193 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -1.319 -1.113 4.125 1.00 1.39 H new ATOM 0 HD12 LEU A 51 -0.554 -2.716 4.243 1.00 1.39 H new ATOM 0 HD13 LEU A 51 0.062 -1.362 5.220 1.00 1.39 H new ATOM 0 HD21 LEU A 51 -0.168 0.739 2.964 1.00 1.18 H new ATOM 0 HD22 LEU A 51 1.261 0.574 4.012 1.00 1.18 H new ATOM 0 HD23 LEU A 51 1.440 0.487 2.244 1.00 1.18 H new ATOM 361 N LYS A 52 4.575 -3.484 2.188 1.00 0.42 N ATOM 362 CA LYS A 52 5.792 -4.198 2.543 1.00 0.43 C ATOM 363 C LYS A 52 7.003 -3.596 1.837 1.00 0.46 C ATOM 364 O LYS A 52 8.096 -3.551 2.398 1.00 0.56 O ATOM 365 CB LYS A 52 5.675 -5.688 2.213 1.00 0.55 C ATOM 366 CG LYS A 52 6.784 -6.518 2.838 1.00 1.02 C ATOM 367 CD LYS A 52 6.633 -8.002 2.538 1.00 1.66 C ATOM 368 CE LYS A 52 6.922 -8.321 1.081 1.00 2.14 C ATOM 369 NZ LYS A 52 6.955 -9.788 0.837 1.00 2.82 N ATOM 0 H LYS A 52 3.960 -3.986 1.548 1.00 0.42 H new ATOM 0 HA LYS A 52 5.931 -4.095 3.619 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.710 -6.058 2.561 1.00 0.55 H new ATOM 0 HB3 LYS A 52 5.695 -5.819 1.131 1.00 0.55 H new ATOM 0 HG2 LYS A 52 7.748 -6.171 2.467 1.00 1.02 H new ATOM 0 HG3 LYS A 52 6.785 -6.366 3.917 1.00 1.02 H new ATOM 0 HD2 LYS A 52 7.310 -8.571 3.175 1.00 1.66 H new ATOM 0 HD3 LYS A 52 5.620 -8.320 2.785 1.00 1.66 H new ATOM 0 HE2 LYS A 52 6.160 -7.864 0.450 1.00 2.14 H new ATOM 0 HE3 LYS A 52 7.878 -7.883 0.795 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 7.155 -9.968 -0.168 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 7.699 -10.220 1.421 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 6.034 -10.202 1.087 1.00 2.82 H new ATOM 383 N ILE A 53 6.813 -3.124 0.609 1.00 0.49 N ATOM 384 CA ILE A 53 7.900 -2.476 -0.123 1.00 0.58 C ATOM 385 C ILE A 53 8.112 -1.052 0.380 1.00 0.56 C ATOM 386 O ILE A 53 9.113 -0.411 0.065 1.00 0.66 O ATOM 387 CB ILE A 53 7.652 -2.454 -1.649 1.00 0.74 C ATOM 388 CG1 ILE A 53 6.396 -1.652 -1.989 1.00 1.49 C ATOM 389 CG2 ILE A 53 7.542 -3.874 -2.184 1.00 1.56 C ATOM 390 CD1 ILE A 53 6.139 -1.516 -3.474 1.00 2.10 C ATOM 0 H ILE A 53 5.929 -3.176 0.103 1.00 0.49 H new ATOM 0 HA ILE A 53 8.797 -3.068 0.060 1.00 0.58 H new ATOM 0 HB ILE A 53 8.501 -1.965 -2.127 1.00 0.74 H new ATOM 0 HG12 ILE A 53 5.534 -2.130 -1.523 1.00 1.49 H new ATOM 0 HG13 ILE A 53 6.483 -0.657 -1.553 1.00 1.49 H new ATOM 0 HG21 ILE A 53 7.367 -3.845 -3.260 1.00 1.56 H new ATOM 0 HG22 ILE A 53 8.468 -4.412 -1.981 1.00 1.56 H new ATOM 0 HG23 ILE A 53 6.712 -4.384 -1.695 1.00 1.56 H new ATOM 0 HD11 ILE A 53 5.231 -0.935 -3.634 1.00 2.10 H new ATOM 0 HD12 ILE A 53 6.982 -1.010 -3.944 1.00 2.10 H new ATOM 0 HD13 ILE A 53 6.019 -2.506 -3.915 1.00 2.10 H new ATOM 402 N HIS A 54 7.157 -0.566 1.163 1.00 0.54 N ATOM 403 CA HIS A 54 7.264 0.751 1.782 1.00 0.63 C ATOM 404 C HIS A 54 8.177 0.695 2.994 1.00 0.66 C ATOM 405 O HIS A 54 8.953 1.613 3.245 1.00 0.80 O ATOM 406 CB HIS A 54 5.889 1.256 2.212 1.00 0.75 C ATOM 407 CG HIS A 54 5.352 2.360 1.357 1.00 0.92 C ATOM 408 ND1 HIS A 54 5.423 3.691 1.692 1.00 1.31 N ATOM 409 CD2 HIS A 54 4.700 2.308 0.172 1.00 0.94 C ATOM 410 CE1 HIS A 54 4.817 4.391 0.727 1.00 1.44 C ATOM 411 NE2 HIS A 54 4.357 3.599 -0.221 1.00 1.21 N ATOM 0 H HIS A 54 6.296 -1.066 1.386 1.00 0.54 H new ATOM 0 HA HIS A 54 7.683 1.436 1.045 1.00 0.63 H new ATOM 0 HB2 HIS A 54 5.186 0.423 2.196 1.00 0.75 H new ATOM 0 HB3 HIS A 54 5.947 1.604 3.243 1.00 0.75 H new ATOM 0 HD2 HIS A 54 4.480 1.407 -0.382 1.00 0.94 H new ATOM 0 HE1 HIS A 54 4.717 5.466 0.725 1.00 1.44 H new ATOM 0 HE2 HIS A 54 3.855 3.874 -1.065 1.00 1.21 H new ATOM 419 N ILE A 55 8.076 -0.397 3.743 1.00 0.63 N ATOM 420 CA ILE A 55 8.880 -0.575 4.942 1.00 0.78 C ATOM 421 C ILE A 55 10.224 -1.213 4.607 1.00 0.81 C ATOM 422 O ILE A 55 11.087 -1.366 5.471 1.00 1.03 O ATOM 423 CB ILE A 55 8.141 -1.435 5.993 1.00 0.86 C ATOM 424 CG1 ILE A 55 7.724 -2.779 5.394 1.00 1.20 C ATOM 425 CG2 ILE A 55 6.927 -0.687 6.518 1.00 1.81 C ATOM 426 CD1 ILE A 55 7.005 -3.690 6.365 1.00 1.40 C ATOM 0 H ILE A 55 7.444 -1.172 3.539 1.00 0.63 H new ATOM 0 HA ILE A 55 9.053 0.415 5.365 1.00 0.78 H new ATOM 0 HB ILE A 55 8.820 -1.629 6.823 1.00 0.86 H new ATOM 0 HG12 ILE A 55 7.077 -2.597 4.536 1.00 1.20 H new ATOM 0 HG13 ILE A 55 8.612 -3.290 5.022 1.00 1.20 H new ATOM 0 HG21 ILE A 55 6.413 -1.301 7.258 1.00 1.81 H new ATOM 0 HG22 ILE A 55 7.247 0.247 6.981 1.00 1.81 H new ATOM 0 HG23 ILE A 55 6.249 -0.469 5.693 1.00 1.81 H new ATOM 0 HD11 ILE A 55 6.743 -4.622 5.864 1.00 1.40 H new ATOM 0 HD12 ILE A 55 7.656 -3.904 7.213 1.00 1.40 H new ATOM 0 HD13 ILE A 55 6.097 -3.201 6.719 1.00 1.40 H new ATOM 438 N ALA A 56 10.382 -1.599 3.347 1.00 0.85 N ATOM 439 CA ALA A 56 11.630 -2.168 2.864 1.00 0.97 C ATOM 440 C ALA A 56 12.430 -1.127 2.091 1.00 1.02 C ATOM 441 O ALA A 56 11.862 -0.183 1.543 1.00 1.50 O ATOM 442 CB ALA A 56 11.352 -3.377 1.984 1.00 1.46 C ATOM 0 H ALA A 56 9.653 -1.527 2.637 1.00 0.85 H new ATOM 0 HA ALA A 56 12.219 -2.487 3.724 1.00 0.97 H new ATOM 0 HB1 ALA A 56 12.295 -3.793 1.629 1.00 1.46 H new ATOM 0 HB2 ALA A 56 10.816 -4.131 2.561 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.745 -3.074 1.131 1.00 1.46 H new ATOM 448 N ASP A 57 13.742 -1.308 2.040 1.00 1.01 N ATOM 449 CA ASP A 57 14.615 -0.398 1.308 1.00 1.41 C ATOM 450 C ASP A 57 15.050 -1.021 -0.007 1.00 1.54 C ATOM 451 O ASP A 57 15.734 -2.045 -0.021 1.00 1.46 O ATOM 452 CB ASP A 57 15.842 -0.027 2.141 1.00 1.80 C ATOM 453 CG ASP A 57 15.605 1.186 3.019 1.00 2.22 C ATOM 454 OD1 ASP A 57 14.982 1.042 4.092 1.00 2.62 O ATOM 455 OD2 ASP A 57 16.051 2.292 2.640 1.00 2.82 O ATOM 0 H ASP A 57 14.228 -2.079 2.498 1.00 1.01 H new ATOM 0 HA ASP A 57 14.052 0.512 1.100 1.00 1.41 H new ATOM 0 HB2 ASP A 57 16.122 -0.875 2.767 1.00 1.80 H new ATOM 0 HB3 ASP A 57 16.683 0.169 1.476 1.00 1.80 H new