USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 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 170:sc= 0.32 USER MOD Set 1.2: A 37 CYS SG : rot 23:sc= 0.346 USER MOD Set 1.3: A 50 HIS : no HE2:sc= -1.19 K(o=-1,f=-6.5!) USER MOD Set 1.4: A 54 HIS : no HD1:sc= -0.474 K(o=-1,f=-5.7!) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.0021) USER MOD Single : A 39 LYS NZ :NH3+ 168:sc= -0.0301 (180deg=-0.222) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc=-0.00883 K(o=-0.0088,f=-1.1) USER MOD Single : A 43 GLN : amide:sc= -1.02 K(o=-1,f=-5.9!) USER MOD Single : A 46 ASN : amide:sc= -0.731 K(o=-0.73,f=-7.6!) USER MOD Single : A 48 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00739) USER MOD Single : A 52 LYS NZ :NH3+ -166:sc= -0.0579 (180deg=-0.294) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 34 -1.892 5.967 2.091 1.00 1.69 N ATOM 79 CA CYS A 34 -0.560 6.494 1.806 1.00 1.29 C ATOM 80 C CYS A 34 -0.671 7.930 1.287 1.00 1.25 C ATOM 81 O CYS A 34 -1.104 8.158 0.158 1.00 1.64 O ATOM 82 CB CYS A 34 0.162 5.617 0.780 1.00 1.30 C ATOM 83 SG CYS A 34 1.934 5.956 0.640 1.00 1.39 S ATOM 0 HA CYS A 34 0.021 6.489 2.728 1.00 1.29 H new ATOM 0 HB2 CYS A 34 0.023 4.570 1.050 1.00 1.30 H new ATOM 0 HB3 CYS A 34 -0.303 5.759 -0.196 1.00 1.30 H new ATOM 0 HG CYS A 34 2.498 5.030 -0.078 1.00 1.39 H new ATOM 88 N PRO A 35 -0.250 8.911 2.108 1.00 1.27 N ATOM 89 CA PRO A 35 -0.499 10.338 1.850 1.00 1.57 C ATOM 90 C PRO A 35 0.152 10.864 0.569 1.00 1.54 C ATOM 91 O PRO A 35 -0.459 11.635 -0.172 1.00 1.89 O ATOM 92 CB PRO A 35 0.107 11.038 3.071 1.00 2.10 C ATOM 93 CG PRO A 35 1.079 10.063 3.637 1.00 2.23 C ATOM 94 CD PRO A 35 0.513 8.705 3.352 1.00 1.55 C ATOM 0 HA PRO A 35 -1.564 10.520 1.705 1.00 1.57 H new ATOM 0 HB2 PRO A 35 0.601 11.967 2.787 1.00 2.10 H new ATOM 0 HB3 PRO A 35 -0.662 11.295 3.799 1.00 2.10 H new ATOM 0 HG2 PRO A 35 2.061 10.180 3.179 1.00 2.23 H new ATOM 0 HG3 PRO A 35 1.206 10.216 4.709 1.00 2.23 H new ATOM 0 HD2 PRO A 35 1.299 7.960 3.224 1.00 1.55 H new ATOM 0 HD3 PRO A 35 -0.126 8.357 4.163 1.00 1.55 H new ATOM 102 N HIS A 36 1.390 10.461 0.313 1.00 1.67 N ATOM 103 CA HIS A 36 2.125 10.956 -0.850 1.00 2.05 C ATOM 104 C HIS A 36 1.733 10.199 -2.117 1.00 1.57 C ATOM 105 O HIS A 36 1.681 10.774 -3.202 1.00 1.95 O ATOM 106 CB HIS A 36 3.636 10.852 -0.610 1.00 2.81 C ATOM 107 CG HIS A 36 4.472 11.318 -1.768 1.00 3.37 C ATOM 108 ND1 HIS A 36 5.581 10.638 -2.217 1.00 3.96 N ATOM 109 CD2 HIS A 36 4.347 12.400 -2.574 1.00 3.98 C ATOM 110 CE1 HIS A 36 6.100 11.278 -3.249 1.00 4.68 C ATOM 111 NE2 HIS A 36 5.368 12.352 -3.489 1.00 4.73 N ATOM 0 H HIS A 36 1.906 9.797 0.890 1.00 1.67 H new ATOM 0 HA HIS A 36 1.862 12.004 -0.992 1.00 2.05 H new ATOM 0 HB2 HIS A 36 3.895 11.439 0.271 1.00 2.81 H new ATOM 0 HB3 HIS A 36 3.888 9.815 -0.387 1.00 2.81 H new ATOM 0 HD2 HIS A 36 3.583 13.161 -2.508 1.00 3.98 H new ATOM 0 HE1 HIS A 36 6.976 10.975 -3.804 1.00 4.68 H new ATOM 0 HE2 HIS A 36 5.534 13.032 -4.231 1.00 4.73 H new ATOM 120 N CYS A 37 1.451 8.918 -1.972 1.00 0.99 N ATOM 121 CA CYS A 37 1.143 8.073 -3.115 1.00 0.65 C ATOM 122 C CYS A 37 0.267 6.916 -2.691 1.00 0.71 C ATOM 123 O CYS A 37 0.764 5.939 -2.132 1.00 1.17 O ATOM 124 CB CYS A 37 2.435 7.548 -3.730 1.00 0.87 C ATOM 125 SG CYS A 37 3.616 6.934 -2.511 1.00 1.15 S ATOM 0 H CYS A 37 1.428 8.437 -1.073 1.00 0.99 H new ATOM 0 HA CYS A 37 0.606 8.664 -3.857 1.00 0.65 H new ATOM 0 HB2 CYS A 37 2.196 6.746 -4.428 1.00 0.87 H new ATOM 0 HB3 CYS A 37 2.903 8.345 -4.308 1.00 0.87 H new ATOM 0 HG CYS A 37 2.985 6.605 -1.423 1.00 1.15 H new ATOM 130 N ASP A 38 -1.021 7.026 -2.965 1.00 0.86 N ATOM 131 CA ASP A 38 -1.996 6.044 -2.508 1.00 1.39 C ATOM 132 C ASP A 38 -2.460 5.157 -3.662 1.00 1.35 C ATOM 133 O ASP A 38 -3.550 4.589 -3.625 1.00 1.67 O ATOM 134 CB ASP A 38 -3.185 6.759 -1.864 1.00 1.93 C ATOM 135 CG ASP A 38 -4.083 5.822 -1.086 1.00 2.68 C ATOM 136 OD1 ASP A 38 -3.592 5.179 -0.130 1.00 3.24 O ATOM 137 OD2 ASP A 38 -5.275 5.703 -1.444 1.00 3.17 O ATOM 0 H ASP A 38 -1.421 7.792 -3.507 1.00 0.86 H new ATOM 0 HA ASP A 38 -1.524 5.401 -1.765 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -2.816 7.538 -1.197 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -3.769 7.254 -2.640 1.00 1.93 H new ATOM 142 N LYS A 39 -1.643 5.079 -4.711 1.00 1.12 N ATOM 143 CA LYS A 39 -1.961 4.242 -5.869 1.00 1.22 C ATOM 144 C LYS A 39 -2.314 2.821 -5.446 1.00 1.24 C ATOM 145 O LYS A 39 -1.461 2.072 -4.963 1.00 1.35 O ATOM 146 CB LYS A 39 -0.804 4.212 -6.865 1.00 1.34 C ATOM 147 CG LYS A 39 -0.560 5.541 -7.554 1.00 1.42 C ATOM 148 CD LYS A 39 0.290 5.370 -8.802 1.00 1.58 C ATOM 149 CE LYS A 39 -0.388 4.464 -9.824 1.00 2.13 C ATOM 150 NZ LYS A 39 -1.740 4.957 -10.204 1.00 2.64 N ATOM 0 H LYS A 39 -0.759 5.583 -4.784 1.00 1.12 H new ATOM 0 HA LYS A 39 -2.829 4.686 -6.355 1.00 1.22 H new ATOM 0 HB2 LYS A 39 0.105 3.910 -6.344 1.00 1.34 H new ATOM 0 HB3 LYS A 39 -1.006 3.452 -7.620 1.00 1.34 H new ATOM 0 HG2 LYS A 39 -1.514 5.995 -7.821 1.00 1.42 H new ATOM 0 HG3 LYS A 39 -0.064 6.224 -6.865 1.00 1.42 H new ATOM 0 HD2 LYS A 39 0.480 6.345 -9.250 1.00 1.58 H new ATOM 0 HD3 LYS A 39 1.258 4.950 -8.529 1.00 1.58 H new ATOM 0 HE2 LYS A 39 0.235 4.395 -10.716 1.00 2.13 H new ATOM 0 HE3 LYS A 39 -0.472 3.457 -9.415 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 -2.078 4.436 -11.038 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 -2.399 4.809 -9.413 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 -1.690 5.972 -10.427 1.00 2.64 H new ATOM 164 N LYS A 40 -3.574 2.468 -5.643 1.00 1.35 N ATOM 165 CA LYS A 40 -4.106 1.197 -5.181 1.00 1.51 C ATOM 166 C LYS A 40 -3.853 0.079 -6.188 1.00 1.39 C ATOM 167 O LYS A 40 -3.680 0.325 -7.386 1.00 1.52 O ATOM 168 CB LYS A 40 -5.606 1.331 -4.906 1.00 1.95 C ATOM 169 CG LYS A 40 -6.405 1.869 -6.082 1.00 2.36 C ATOM 170 CD LYS A 40 -7.861 2.062 -5.709 1.00 2.82 C ATOM 171 CE LYS A 40 -8.645 2.707 -6.839 1.00 3.15 C ATOM 172 NZ LYS A 40 -10.057 2.955 -6.452 1.00 3.47 N ATOM 0 H LYS A 40 -4.255 3.053 -6.127 1.00 1.35 H new ATOM 0 HA LYS A 40 -3.589 0.932 -4.259 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -6.002 0.355 -4.627 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -5.750 1.990 -4.050 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -5.981 2.818 -6.410 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -6.330 1.179 -6.923 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -8.305 1.098 -5.461 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -7.930 2.684 -4.816 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -8.173 3.649 -7.119 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -8.616 2.062 -7.717 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -10.562 3.396 -7.247 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -10.514 2.053 -6.209 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -10.085 3.590 -5.629 1.00 3.47 H new ATOM 186 N PHE A 41 -3.826 -1.146 -5.681 1.00 1.36 N ATOM 187 CA PHE A 41 -3.617 -2.332 -6.502 1.00 1.38 C ATOM 188 C PHE A 41 -4.830 -3.257 -6.401 1.00 1.23 C ATOM 189 O PHE A 41 -5.952 -2.791 -6.193 1.00 1.33 O ATOM 190 CB PHE A 41 -2.352 -3.070 -6.044 1.00 1.59 C ATOM 191 CG PHE A 41 -1.115 -2.219 -6.052 1.00 1.50 C ATOM 192 CD1 PHE A 41 -0.515 -1.851 -7.247 1.00 1.78 C ATOM 193 CD2 PHE A 41 -0.554 -1.779 -4.864 1.00 1.77 C ATOM 194 CE1 PHE A 41 0.625 -1.069 -7.255 1.00 2.12 C ATOM 195 CE2 PHE A 41 0.584 -0.997 -4.866 1.00 2.08 C ATOM 196 CZ PHE A 41 1.172 -0.638 -6.063 1.00 2.17 C ATOM 0 H PHE A 41 -3.948 -1.346 -4.688 1.00 1.36 H new ATOM 0 HA PHE A 41 -3.491 -2.027 -7.541 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -2.511 -3.453 -5.036 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -2.192 -3.933 -6.691 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -0.943 -2.179 -8.182 1.00 1.78 H new ATOM 0 HD2 PHE A 41 -1.012 -2.051 -3.925 1.00 1.77 H new ATOM 0 HE1 PHE A 41 1.087 -0.796 -8.192 1.00 2.12 H new ATOM 0 HE2 PHE A 41 1.014 -0.666 -3.932 1.00 2.08 H new ATOM 0 HZ PHE A 41 2.058 -0.021 -6.067 1.00 2.17 H new ATOM 206 N ASN A 42 -4.605 -4.559 -6.565 1.00 1.22 N ATOM 207 CA ASN A 42 -5.680 -5.549 -6.458 1.00 1.27 C ATOM 208 C ASN A 42 -6.275 -5.569 -5.051 1.00 1.10 C ATOM 209 O ASN A 42 -5.687 -5.035 -4.120 1.00 0.82 O ATOM 210 CB ASN A 42 -5.169 -6.946 -6.830 1.00 1.38 C ATOM 211 CG ASN A 42 -4.873 -7.083 -8.312 1.00 1.96 C ATOM 212 OD1 ASN A 42 -5.509 -6.437 -9.143 1.00 2.62 O ATOM 213 ND2 ASN A 42 -3.911 -7.925 -8.654 1.00 2.54 N ATOM 0 H ASN A 42 -3.688 -4.955 -6.773 1.00 1.22 H new ATOM 0 HA ASN A 42 -6.464 -5.261 -7.159 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -4.265 -7.162 -6.261 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -5.912 -7.690 -6.541 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -3.674 -8.056 -9.637 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -3.407 -8.443 -7.934 1.00 2.54 H new ATOM 220 N GLN A 43 -7.425 -6.218 -4.905 1.00 1.58 N ATOM 221 CA GLN A 43 -8.197 -6.182 -3.659 1.00 1.83 C ATOM 222 C GLN A 43 -7.362 -6.584 -2.440 1.00 1.49 C ATOM 223 O GLN A 43 -7.198 -5.803 -1.501 1.00 1.67 O ATOM 224 CB GLN A 43 -9.411 -7.110 -3.766 1.00 2.54 C ATOM 225 CG GLN A 43 -10.340 -6.793 -4.931 1.00 3.27 C ATOM 226 CD GLN A 43 -11.058 -5.462 -4.790 1.00 3.84 C ATOM 227 OE1 GLN A 43 -10.537 -4.510 -4.212 1.00 4.35 O ATOM 228 NE2 GLN A 43 -12.274 -5.396 -5.304 1.00 4.23 N ATOM 0 H GLN A 43 -7.850 -6.782 -5.640 1.00 1.58 H new ATOM 0 HA GLN A 43 -8.520 -5.151 -3.516 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -9.061 -8.138 -3.865 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -9.979 -7.055 -2.838 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -9.762 -6.789 -5.855 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -11.080 -7.588 -5.022 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -12.673 -6.207 -5.777 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -12.814 -4.534 -5.228 1.00 4.23 H new ATOM 237 N VAL A 44 -6.836 -7.798 -2.463 1.00 1.21 N ATOM 238 CA VAL A 44 -6.139 -8.351 -1.304 1.00 1.03 C ATOM 239 C VAL A 44 -4.704 -7.834 -1.219 1.00 0.76 C ATOM 240 O VAL A 44 -4.143 -7.694 -0.132 1.00 0.82 O ATOM 241 CB VAL A 44 -6.131 -9.898 -1.349 1.00 1.23 C ATOM 242 CG1 VAL A 44 -5.484 -10.483 -0.105 1.00 1.48 C ATOM 243 CG2 VAL A 44 -7.544 -10.435 -1.518 1.00 1.81 C ATOM 0 H VAL A 44 -6.876 -8.422 -3.269 1.00 1.21 H new ATOM 0 HA VAL A 44 -6.680 -8.024 -0.416 1.00 1.03 H new ATOM 0 HB VAL A 44 -5.537 -10.204 -2.210 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -5.494 -11.571 -0.167 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -4.454 -10.133 -0.032 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -6.039 -10.165 0.778 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -7.518 -11.524 -1.548 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -8.160 -10.109 -0.680 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -7.968 -10.057 -2.448 1.00 1.81 H new ATOM 253 N GLY A 45 -4.127 -7.521 -2.369 1.00 0.72 N ATOM 254 CA GLY A 45 -2.737 -7.114 -2.417 1.00 0.88 C ATOM 255 C GLY A 45 -2.542 -5.625 -2.200 1.00 0.98 C ATOM 256 O GLY A 45 -1.444 -5.192 -1.869 1.00 1.05 O ATOM 0 H GLY A 45 -4.598 -7.542 -3.274 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -2.178 -7.661 -1.658 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -2.317 -7.392 -3.384 1.00 0.88 H new ATOM 260 N ASN A 46 -3.618 -4.858 -2.376 1.00 1.16 N ATOM 261 CA ASN A 46 -3.568 -3.389 -2.393 1.00 1.54 C ATOM 262 C ASN A 46 -2.689 -2.796 -1.293 1.00 1.33 C ATOM 263 O ASN A 46 -1.596 -2.301 -1.563 1.00 1.31 O ATOM 264 CB ASN A 46 -4.982 -2.816 -2.258 1.00 2.04 C ATOM 265 CG ASN A 46 -4.997 -1.302 -2.274 1.00 2.90 C ATOM 266 OD1 ASN A 46 -4.153 -0.671 -2.901 1.00 3.26 O ATOM 267 ND2 ASN A 46 -5.955 -0.710 -1.583 1.00 3.74 N ATOM 0 H ASN A 46 -4.555 -5.236 -2.512 1.00 1.16 H new ATOM 0 HA ASN A 46 -3.123 -3.113 -3.349 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -5.602 -3.191 -3.072 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -5.427 -3.171 -1.329 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -6.011 0.308 -1.558 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -6.638 -1.271 -1.075 1.00 3.74 H new ATOM 274 N LEU A 47 -3.153 -2.875 -0.057 1.00 1.27 N ATOM 275 CA LEU A 47 -2.485 -2.192 1.041 1.00 1.23 C ATOM 276 C LEU A 47 -1.262 -2.979 1.492 1.00 0.93 C ATOM 277 O LEU A 47 -0.245 -2.407 1.879 1.00 0.89 O ATOM 278 CB LEU A 47 -3.458 -2.001 2.212 1.00 1.43 C ATOM 279 CG LEU A 47 -3.022 -0.982 3.266 1.00 1.47 C ATOM 280 CD1 LEU A 47 -3.024 0.420 2.677 1.00 1.64 C ATOM 281 CD2 LEU A 47 -3.930 -1.053 4.484 1.00 1.72 C ATOM 0 H LEU A 47 -3.984 -3.402 0.212 1.00 1.27 H new ATOM 0 HA LEU A 47 -2.155 -1.213 0.694 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -4.425 -1.695 1.813 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.605 -2.964 2.701 1.00 1.43 H new ATOM 0 HG LEU A 47 -2.007 -1.222 3.583 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -2.712 1.135 3.438 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -2.333 0.462 1.835 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -4.028 0.670 2.335 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -3.605 -0.321 5.223 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -4.956 -0.837 4.186 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -3.881 -2.052 4.917 1.00 1.72 H new ATOM 293 N LYS A 48 -1.368 -4.295 1.404 1.00 0.78 N ATOM 294 CA LYS A 48 -0.326 -5.193 1.875 1.00 0.59 C ATOM 295 C LYS A 48 0.941 -5.060 1.037 1.00 0.52 C ATOM 296 O LYS A 48 2.046 -5.010 1.577 1.00 0.49 O ATOM 297 CB LYS A 48 -0.857 -6.629 1.855 1.00 0.61 C ATOM 298 CG LYS A 48 0.050 -7.659 2.514 1.00 1.23 C ATOM 299 CD LYS A 48 -0.667 -8.996 2.652 1.00 1.75 C ATOM 300 CE LYS A 48 0.199 -10.049 3.326 1.00 2.36 C ATOM 301 NZ LYS A 48 1.332 -10.481 2.467 1.00 2.79 N ATOM 0 H LYS A 48 -2.177 -4.770 1.005 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.058 -4.924 2.897 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -1.826 -6.649 2.353 1.00 0.61 H new ATOM 0 HB3 LYS A 48 -1.025 -6.924 0.819 1.00 0.61 H new ATOM 0 HG2 LYS A 48 0.956 -7.786 1.921 1.00 1.23 H new ATOM 0 HG3 LYS A 48 0.359 -7.303 3.497 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -1.581 -8.857 3.229 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -0.963 -9.350 1.665 1.00 1.75 H new ATOM 0 HE2 LYS A 48 0.588 -9.651 4.263 1.00 2.36 H new ATOM 0 HE3 LYS A 48 -0.414 -10.914 3.577 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 1.864 -11.235 2.947 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 0.965 -10.839 1.562 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 1.961 -9.672 2.290 1.00 2.79 H new ATOM 315 N ALA A 49 0.783 -4.983 -0.274 1.00 0.63 N ATOM 316 CA ALA A 49 1.926 -4.848 -1.162 1.00 0.71 C ATOM 317 C ALA A 49 2.452 -3.420 -1.159 1.00 0.73 C ATOM 318 O ALA A 49 3.662 -3.197 -1.142 1.00 0.74 O ATOM 319 CB ALA A 49 1.563 -5.273 -2.574 1.00 0.91 C ATOM 0 H ALA A 49 -0.121 -5.011 -0.745 1.00 0.63 H new ATOM 0 HA ALA A 49 2.715 -5.504 -0.794 1.00 0.71 H new ATOM 0 HB1 ALA A 49 2.433 -5.164 -3.222 1.00 0.91 H new ATOM 0 HB2 ALA A 49 1.242 -6.315 -2.569 1.00 0.91 H new ATOM 0 HB3 ALA A 49 0.753 -4.646 -2.946 1.00 0.91 H new ATOM 325 N HIS A 50 1.536 -2.455 -1.153 1.00 0.79 N ATOM 326 CA HIS A 50 1.908 -1.046 -1.195 1.00 0.87 C ATOM 327 C HIS A 50 2.731 -0.670 0.036 1.00 0.71 C ATOM 328 O HIS A 50 3.735 0.033 -0.065 1.00 0.67 O ATOM 329 CB HIS A 50 0.662 -0.159 -1.288 1.00 1.09 C ATOM 330 CG HIS A 50 0.951 1.248 -1.721 1.00 1.12 C ATOM 331 ND1 HIS A 50 0.759 1.710 -3.003 1.00 1.44 N ATOM 332 CD2 HIS A 50 1.456 2.295 -1.020 1.00 1.04 C ATOM 333 CE1 HIS A 50 1.152 2.984 -3.049 1.00 1.39 C ATOM 334 NE2 HIS A 50 1.587 3.397 -1.867 1.00 1.12 N ATOM 0 H HIS A 50 0.531 -2.624 -1.119 1.00 0.79 H new ATOM 0 HA HIS A 50 2.517 -0.883 -2.084 1.00 0.87 H new ATOM 0 HB2 HIS A 50 -0.041 -0.608 -1.990 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.170 -0.136 -0.315 1.00 1.09 H new ATOM 0 HD1 HIS A 50 0.382 1.172 -3.783 1.00 1.44 H new ATOM 0 HD2 HIS A 50 1.716 2.278 0.028 1.00 1.04 H new ATOM 0 HE1 HIS A 50 1.120 3.600 -3.936 1.00 1.39 H new ATOM 342 N LEU A 51 2.320 -1.156 1.202 1.00 0.67 N ATOM 343 CA LEU A 51 3.043 -0.848 2.427 1.00 0.63 C ATOM 344 C LEU A 51 4.328 -1.657 2.510 1.00 0.48 C ATOM 345 O LEU A 51 5.312 -1.211 3.093 1.00 0.52 O ATOM 346 CB LEU A 51 2.170 -1.096 3.661 1.00 0.72 C ATOM 347 CG LEU A 51 1.371 0.118 4.148 1.00 1.02 C ATOM 348 CD1 LEU A 51 2.307 1.205 4.656 1.00 1.39 C ATOM 349 CD2 LEU A 51 0.482 0.666 3.041 1.00 1.18 C ATOM 0 H LEU A 51 1.503 -1.755 1.323 1.00 0.67 H new ATOM 0 HA LEU A 51 3.302 0.211 2.405 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.473 -1.904 3.437 1.00 0.72 H new ATOM 0 HB3 LEU A 51 2.808 -1.441 4.474 1.00 0.72 H new ATOM 0 HG LEU A 51 0.733 -0.208 4.970 1.00 1.02 H new ATOM 0 HD11 LEU A 51 1.722 2.059 4.997 1.00 1.39 H new ATOM 0 HD12 LEU A 51 2.900 0.817 5.484 1.00 1.39 H new ATOM 0 HD13 LEU A 51 2.971 1.519 3.851 1.00 1.39 H new ATOM 0 HD21 LEU A 51 -0.074 1.527 3.413 1.00 1.18 H new ATOM 0 HD22 LEU A 51 1.099 0.971 2.196 1.00 1.18 H new ATOM 0 HD23 LEU A 51 -0.217 -0.106 2.720 1.00 1.18 H new ATOM 361 N LYS A 52 4.321 -2.834 1.894 1.00 0.42 N ATOM 362 CA LYS A 52 5.484 -3.710 1.905 1.00 0.43 C ATOM 363 C LYS A 52 6.643 -3.083 1.140 1.00 0.46 C ATOM 364 O LYS A 52 7.800 -3.202 1.542 1.00 0.56 O ATOM 365 CB LYS A 52 5.144 -5.072 1.297 1.00 0.55 C ATOM 366 CG LYS A 52 6.281 -6.073 1.394 1.00 1.02 C ATOM 367 CD LYS A 52 5.923 -7.396 0.748 1.00 1.66 C ATOM 368 CE LYS A 52 7.069 -8.387 0.856 1.00 2.14 C ATOM 369 NZ LYS A 52 8.302 -7.891 0.184 1.00 2.82 N ATOM 0 H LYS A 52 3.521 -3.203 1.380 1.00 0.42 H new ATOM 0 HA LYS A 52 5.782 -3.851 2.944 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.267 -5.479 1.801 1.00 0.55 H new ATOM 0 HB3 LYS A 52 4.876 -4.938 0.249 1.00 0.55 H new ATOM 0 HG2 LYS A 52 7.169 -5.662 0.913 1.00 1.02 H new ATOM 0 HG3 LYS A 52 6.533 -6.237 2.442 1.00 1.02 H new ATOM 0 HD2 LYS A 52 5.035 -7.809 1.227 1.00 1.66 H new ATOM 0 HD3 LYS A 52 5.674 -7.236 -0.301 1.00 1.66 H new ATOM 0 HE2 LYS A 52 7.282 -8.581 1.907 1.00 2.14 H new ATOM 0 HE3 LYS A 52 6.770 -9.336 0.411 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 8.976 -8.675 0.072 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 8.057 -7.508 -0.751 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 8.735 -7.143 0.762 1.00 2.82 H new ATOM 383 N ILE A 53 6.331 -2.409 0.041 1.00 0.49 N ATOM 384 CA ILE A 53 7.360 -1.779 -0.774 1.00 0.58 C ATOM 385 C ILE A 53 7.812 -0.460 -0.159 1.00 0.56 C ATOM 386 O ILE A 53 8.910 0.019 -0.438 1.00 0.66 O ATOM 387 CB ILE A 53 6.894 -1.566 -2.241 1.00 0.74 C ATOM 388 CG1 ILE A 53 5.727 -0.574 -2.338 1.00 1.49 C ATOM 389 CG2 ILE A 53 6.493 -2.893 -2.862 1.00 1.56 C ATOM 390 CD1 ILE A 53 6.151 0.865 -2.553 1.00 2.10 C ATOM 0 H ILE A 53 5.379 -2.285 -0.305 1.00 0.49 H new ATOM 0 HA ILE A 53 8.210 -2.461 -0.797 1.00 0.58 H new ATOM 0 HB ILE A 53 7.736 -1.143 -2.789 1.00 0.74 H new ATOM 0 HG12 ILE A 53 5.076 -0.876 -3.158 1.00 1.49 H new ATOM 0 HG13 ILE A 53 5.137 -0.634 -1.424 1.00 1.49 H new ATOM 0 HG21 ILE A 53 6.168 -2.730 -3.890 1.00 1.56 H new ATOM 0 HG22 ILE A 53 7.346 -3.571 -2.854 1.00 1.56 H new ATOM 0 HG23 ILE A 53 5.676 -3.331 -2.289 1.00 1.56 H new ATOM 0 HD11 ILE A 53 5.267 1.500 -2.610 1.00 2.10 H new ATOM 0 HD12 ILE A 53 6.777 1.188 -1.721 1.00 2.10 H new ATOM 0 HD13 ILE A 53 6.715 0.943 -3.483 1.00 2.10 H new ATOM 402 N HIS A 54 6.972 0.120 0.695 1.00 0.54 N ATOM 403 CA HIS A 54 7.331 1.359 1.379 1.00 0.63 C ATOM 404 C HIS A 54 8.176 1.075 2.615 1.00 0.66 C ATOM 405 O HIS A 54 8.834 1.969 3.142 1.00 0.80 O ATOM 406 CB HIS A 54 6.089 2.175 1.759 1.00 0.75 C ATOM 407 CG HIS A 54 5.544 2.993 0.624 1.00 0.92 C ATOM 408 ND1 HIS A 54 6.306 3.871 -0.118 1.00 1.31 N ATOM 409 CD2 HIS A 54 4.297 3.035 0.084 1.00 0.94 C ATOM 410 CE1 HIS A 54 5.520 4.402 -1.065 1.00 1.44 C ATOM 411 NE2 HIS A 54 4.295 3.926 -0.988 1.00 1.21 N ATOM 0 H HIS A 54 6.048 -0.243 0.928 1.00 0.54 H new ATOM 0 HA HIS A 54 7.923 1.953 0.682 1.00 0.63 H new ATOM 0 HB2 HIS A 54 5.313 1.497 2.115 1.00 0.75 H new ATOM 0 HB3 HIS A 54 6.338 2.837 2.588 1.00 0.75 H new ATOM 0 HD2 HIS A 54 3.445 2.469 0.430 1.00 0.94 H new ATOM 0 HE1 HIS A 54 5.849 5.126 -1.796 1.00 1.44 H new ATOM 0 HE2 HIS A 54 3.506 4.161 -1.590 1.00 1.21 H new ATOM 419 N ILE A 55 8.150 -0.165 3.083 1.00 0.63 N ATOM 420 CA ILE A 55 9.012 -0.576 4.188 1.00 0.78 C ATOM 421 C ILE A 55 10.118 -1.497 3.684 1.00 0.81 C ATOM 422 O ILE A 55 10.860 -2.087 4.467 1.00 1.03 O ATOM 423 CB ILE A 55 8.225 -1.286 5.314 1.00 0.86 C ATOM 424 CG1 ILE A 55 7.545 -2.552 4.783 1.00 1.20 C ATOM 425 CG2 ILE A 55 7.204 -0.336 5.924 1.00 1.81 C ATOM 426 CD1 ILE A 55 6.779 -3.319 5.837 1.00 1.40 C ATOM 0 H ILE A 55 7.546 -0.902 2.719 1.00 0.63 H new ATOM 0 HA ILE A 55 9.447 0.332 4.605 1.00 0.78 H new ATOM 0 HB ILE A 55 8.926 -1.583 6.094 1.00 0.86 H new ATOM 0 HG12 ILE A 55 6.863 -2.277 3.979 1.00 1.20 H new ATOM 0 HG13 ILE A 55 8.302 -3.205 4.349 1.00 1.20 H new ATOM 0 HG21 ILE A 55 6.657 -0.849 6.715 1.00 1.81 H new ATOM 0 HG22 ILE A 55 7.717 0.531 6.340 1.00 1.81 H new ATOM 0 HG23 ILE A 55 6.506 -0.009 5.154 1.00 1.81 H new ATOM 0 HD11 ILE A 55 6.325 -4.202 5.387 1.00 1.40 H new ATOM 0 HD12 ILE A 55 7.460 -3.626 6.631 1.00 1.40 H new ATOM 0 HD13 ILE A 55 5.998 -2.683 6.255 1.00 1.40 H new ATOM 438 N ALA A 56 10.222 -1.607 2.364 1.00 0.85 N ATOM 439 CA ALA A 56 11.205 -2.480 1.743 1.00 0.97 C ATOM 440 C ALA A 56 12.577 -1.827 1.722 1.00 1.02 C ATOM 441 O ALA A 56 12.700 -0.618 1.521 1.00 1.50 O ATOM 442 CB ALA A 56 10.776 -2.851 0.332 1.00 1.46 C ATOM 0 H ALA A 56 9.634 -1.099 1.703 1.00 0.85 H new ATOM 0 HA ALA A 56 11.269 -3.390 2.339 1.00 0.97 H new ATOM 0 HB1 ALA A 56 11.525 -3.505 -0.116 1.00 1.46 H new ATOM 0 HB2 ALA A 56 9.817 -3.368 0.367 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.678 -1.946 -0.268 1.00 1.46 H new ATOM 448 N ASP A 57 13.598 -2.626 1.952 1.00 1.01 N ATOM 449 CA ASP A 57 14.966 -2.134 1.940 1.00 1.41 C ATOM 450 C ASP A 57 15.707 -2.697 0.735 1.00 1.54 C ATOM 451 O ASP A 57 15.789 -3.914 0.565 1.00 1.46 O ATOM 452 CB ASP A 57 15.687 -2.532 3.231 1.00 1.80 C ATOM 453 CG ASP A 57 17.005 -1.805 3.415 1.00 2.22 C ATOM 454 OD1 ASP A 57 17.984 -2.130 2.707 1.00 2.82 O ATOM 455 OD2 ASP A 57 17.070 -0.900 4.275 1.00 2.62 O ATOM 0 H ASP A 57 13.509 -3.623 2.150 1.00 1.01 H new ATOM 0 HA ASP A 57 14.947 -1.046 1.873 1.00 1.41 H new ATOM 0 HB2 ASP A 57 15.040 -2.323 4.083 1.00 1.80 H new ATOM 0 HB3 ASP A 57 15.868 -3.607 3.224 1.00 1.80 H new