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 -140:sc= 1.24 USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= 0.726 USER MOD Set 1.3: A 50 HIS : +bothHN:sc= -0.127 K(o=1.5,f=-3.7!) USER MOD Set 1.4: A 54 HIS : no HD1:sc= -0.348 K(o=1.5,f=0.65) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.00067) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -172:sc= 0.161 (180deg=0.0299) USER MOD Single : A 42 ASN : amide:sc= 0.0021 K(o=0.0021,f=-3.7!) USER MOD Single : A 43 GLN : amide:sc= -0.944 K(o=-0.94,f=-2.6) USER MOD Single : A 46 ASN : amide:sc=-0.00981 K(o=-0.0098,f=-0.75) 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 -2.255 5.400 1.648 1.00 1.69 N ATOM 79 CA CYS A 34 -0.876 5.832 1.601 1.00 1.29 C ATOM 80 C CYS A 34 -0.818 7.312 1.247 1.00 1.25 C ATOM 81 O CYS A 34 -1.435 7.753 0.276 1.00 1.64 O ATOM 82 CB CYS A 34 -0.064 5.025 0.588 1.00 1.30 C ATOM 83 SG CYS A 34 1.666 5.536 0.527 1.00 1.39 S ATOM 0 HA CYS A 34 -0.437 5.666 2.585 1.00 1.29 H new ATOM 0 HB2 CYS A 34 -0.118 3.967 0.844 1.00 1.30 H new ATOM 0 HB3 CYS A 34 -0.508 5.137 -0.401 1.00 1.30 H new ATOM 0 HG CYS A 34 2.075 5.538 -0.707 1.00 1.39 H new ATOM 88 N PRO A 35 -0.093 8.097 2.052 1.00 1.27 N ATOM 89 CA PRO A 35 0.013 9.545 1.874 1.00 1.57 C ATOM 90 C PRO A 35 0.854 9.941 0.663 1.00 1.54 C ATOM 91 O PRO A 35 0.547 10.921 -0.015 1.00 1.89 O ATOM 92 CB PRO A 35 0.681 10.029 3.172 1.00 2.10 C ATOM 93 CG PRO A 35 0.668 8.856 4.098 1.00 2.23 C ATOM 94 CD PRO A 35 0.666 7.641 3.222 1.00 1.55 C ATOM 0 HA PRO A 35 -0.965 9.990 1.689 1.00 1.57 H new ATOM 0 HB2 PRO A 35 1.700 10.368 2.985 1.00 2.10 H new ATOM 0 HB3 PRO A 35 0.138 10.872 3.601 1.00 2.10 H new ATOM 0 HG2 PRO A 35 1.540 8.865 4.752 1.00 2.23 H new ATOM 0 HG3 PRO A 35 -0.212 8.876 4.741 1.00 2.23 H new ATOM 0 HD2 PRO A 35 1.676 7.331 2.955 1.00 1.55 H new ATOM 0 HD3 PRO A 35 0.190 6.790 3.709 1.00 1.55 H new ATOM 102 N HIS A 36 1.908 9.180 0.386 1.00 1.67 N ATOM 103 CA HIS A 36 2.826 9.527 -0.694 1.00 2.05 C ATOM 104 C HIS A 36 2.286 9.086 -2.054 1.00 1.57 C ATOM 105 O HIS A 36 2.508 9.755 -3.059 1.00 1.95 O ATOM 106 CB HIS A 36 4.205 8.900 -0.455 1.00 2.81 C ATOM 107 CG HIS A 36 5.257 9.365 -1.417 1.00 3.37 C ATOM 108 ND1 HIS A 36 5.841 8.543 -2.360 1.00 3.96 N ATOM 109 CD2 HIS A 36 5.839 10.577 -1.569 1.00 3.98 C ATOM 110 CE1 HIS A 36 6.734 9.232 -3.045 1.00 4.68 C ATOM 111 NE2 HIS A 36 6.753 10.468 -2.587 1.00 4.73 N ATOM 0 H HIS A 36 2.147 8.326 0.890 1.00 1.67 H new ATOM 0 HA HIS A 36 2.923 10.613 -0.701 1.00 2.05 H new ATOM 0 HB2 HIS A 36 4.527 9.130 0.560 1.00 2.81 H new ATOM 0 HB3 HIS A 36 4.117 7.816 -0.523 1.00 2.81 H new ATOM 0 HD2 HIS A 36 5.624 11.466 -0.995 1.00 3.98 H new ATOM 0 HE1 HIS A 36 7.347 8.848 -3.847 1.00 4.68 H new ATOM 0 HE2 HIS A 36 7.349 11.220 -2.933 1.00 4.73 H new ATOM 120 N CYS A 37 1.576 7.967 -2.081 1.00 0.99 N ATOM 121 CA CYS A 37 1.076 7.422 -3.339 1.00 0.65 C ATOM 122 C CYS A 37 -0.430 7.639 -3.456 1.00 0.71 C ATOM 123 O CYS A 37 -1.156 7.573 -2.463 1.00 1.17 O ATOM 124 CB CYS A 37 1.405 5.932 -3.435 1.00 0.87 C ATOM 125 SG CYS A 37 3.066 5.507 -2.861 1.00 1.15 S ATOM 0 H CYS A 37 1.334 7.421 -1.254 1.00 0.99 H new ATOM 0 HA CYS A 37 1.564 7.944 -4.162 1.00 0.65 H new ATOM 0 HB2 CYS A 37 0.675 5.371 -2.851 1.00 0.87 H new ATOM 0 HB3 CYS A 37 1.297 5.613 -4.472 1.00 0.87 H new ATOM 0 HG CYS A 37 3.251 4.226 -2.979 1.00 1.15 H new ATOM 130 N ASP A 38 -0.897 7.912 -4.667 1.00 0.86 N ATOM 131 CA ASP A 38 -2.315 8.171 -4.886 1.00 1.39 C ATOM 132 C ASP A 38 -2.975 7.050 -5.685 1.00 1.35 C ATOM 133 O ASP A 38 -4.199 6.896 -5.648 1.00 1.67 O ATOM 134 CB ASP A 38 -2.515 9.509 -5.605 1.00 1.93 C ATOM 135 CG ASP A 38 -3.982 9.856 -5.778 1.00 2.68 C ATOM 136 OD1 ASP A 38 -4.629 10.243 -4.782 1.00 3.24 O ATOM 137 OD2 ASP A 38 -4.500 9.735 -6.910 1.00 3.17 O ATOM 0 H ASP A 38 -0.321 7.960 -5.507 1.00 0.86 H new ATOM 0 HA ASP A 38 -2.791 8.216 -3.907 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -2.021 10.300 -5.040 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -2.036 9.469 -6.583 1.00 1.93 H new ATOM 142 N LYS A 39 -2.163 6.267 -6.401 1.00 1.12 N ATOM 143 CA LYS A 39 -2.688 5.225 -7.285 1.00 1.22 C ATOM 144 C LYS A 39 -3.508 4.201 -6.509 1.00 1.24 C ATOM 145 O LYS A 39 -3.208 3.885 -5.354 1.00 1.35 O ATOM 146 CB LYS A 39 -1.565 4.534 -8.074 1.00 1.34 C ATOM 147 CG LYS A 39 -0.676 3.606 -7.262 1.00 1.42 C ATOM 148 CD LYS A 39 0.344 2.926 -8.164 1.00 1.58 C ATOM 149 CE LYS A 39 1.098 1.822 -7.449 1.00 2.13 C ATOM 150 NZ LYS A 39 2.051 1.137 -8.360 1.00 2.64 N ATOM 0 H LYS A 39 -1.145 6.335 -6.386 1.00 1.12 H new ATOM 0 HA LYS A 39 -3.347 5.715 -8.002 1.00 1.22 H new ATOM 0 HB2 LYS A 39 -2.013 3.962 -8.886 1.00 1.34 H new ATOM 0 HB3 LYS A 39 -0.940 5.301 -8.531 1.00 1.34 H new ATOM 0 HG2 LYS A 39 -0.163 4.172 -6.484 1.00 1.42 H new ATOM 0 HG3 LYS A 39 -1.286 2.855 -6.760 1.00 1.42 H new ATOM 0 HD2 LYS A 39 -0.164 2.511 -9.035 1.00 1.58 H new ATOM 0 HD3 LYS A 39 1.053 3.668 -8.532 1.00 1.58 H new ATOM 0 HE2 LYS A 39 1.640 2.240 -6.601 1.00 2.13 H new ATOM 0 HE3 LYS A 39 0.390 1.096 -7.048 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 2.551 0.388 -7.840 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 1.530 0.718 -9.156 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 2.741 1.826 -8.722 1.00 2.64 H new ATOM 164 N LYS A 40 -4.548 3.689 -7.152 1.00 1.35 N ATOM 165 CA LYS A 40 -5.535 2.868 -6.473 1.00 1.51 C ATOM 166 C LYS A 40 -5.559 1.454 -7.043 1.00 1.39 C ATOM 167 O LYS A 40 -5.260 1.236 -8.220 1.00 1.52 O ATOM 168 CB LYS A 40 -6.913 3.519 -6.602 1.00 1.95 C ATOM 169 CG LYS A 40 -6.856 5.039 -6.519 1.00 2.36 C ATOM 170 CD LYS A 40 -8.232 5.673 -6.557 1.00 2.82 C ATOM 171 CE LYS A 40 -8.138 7.156 -6.882 1.00 3.15 C ATOM 172 NZ LYS A 40 -7.140 7.860 -6.026 1.00 3.47 N ATOM 0 H LYS A 40 -4.729 3.829 -8.146 1.00 1.35 H new ATOM 0 HA LYS A 40 -5.265 2.796 -5.419 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -7.360 3.228 -7.552 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -7.564 3.140 -5.814 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -6.350 5.331 -5.599 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -6.259 5.423 -7.346 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -8.847 5.171 -7.304 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -8.726 5.538 -5.595 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -7.866 7.280 -7.930 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -9.117 7.618 -6.750 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -7.206 8.885 -6.187 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -7.334 7.653 -5.025 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -6.183 7.533 -6.268 1.00 3.47 H new ATOM 186 N PHE A 41 -5.907 0.505 -6.188 1.00 1.36 N ATOM 187 CA PHE A 41 -5.974 -0.906 -6.548 1.00 1.38 C ATOM 188 C PHE A 41 -6.694 -1.672 -5.446 1.00 1.23 C ATOM 189 O PHE A 41 -7.101 -1.074 -4.447 1.00 1.33 O ATOM 190 CB PHE A 41 -4.565 -1.483 -6.771 1.00 1.59 C ATOM 191 CG PHE A 41 -3.567 -1.090 -5.712 1.00 1.50 C ATOM 192 CD1 PHE A 41 -3.616 -1.648 -4.443 1.00 1.77 C ATOM 193 CD2 PHE A 41 -2.578 -0.158 -5.989 1.00 1.78 C ATOM 194 CE1 PHE A 41 -2.704 -1.284 -3.473 1.00 2.08 C ATOM 195 CE2 PHE A 41 -1.663 0.209 -5.024 1.00 2.12 C ATOM 196 CZ PHE A 41 -1.727 -0.353 -3.765 1.00 2.17 C ATOM 0 H PHE A 41 -6.153 0.692 -5.216 1.00 1.36 H new ATOM 0 HA PHE A 41 -6.527 -1.008 -7.482 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -4.631 -2.570 -6.808 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -4.198 -1.152 -7.743 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -4.378 -2.377 -4.211 1.00 1.77 H new ATOM 0 HD2 PHE A 41 -2.524 0.286 -6.972 1.00 1.78 H new ATOM 0 HE1 PHE A 41 -2.754 -1.726 -2.489 1.00 2.08 H new ATOM 0 HE2 PHE A 41 -0.897 0.935 -5.253 1.00 2.12 H new ATOM 0 HZ PHE A 41 -1.013 -0.064 -3.008 1.00 2.17 H new ATOM 206 N ASN A 42 -6.844 -2.982 -5.613 1.00 1.22 N ATOM 207 CA ASN A 42 -7.493 -3.803 -4.597 1.00 1.27 C ATOM 208 C ASN A 42 -6.554 -4.008 -3.407 1.00 1.10 C ATOM 209 O ASN A 42 -5.339 -4.137 -3.571 1.00 0.82 O ATOM 210 CB ASN A 42 -7.965 -5.149 -5.167 1.00 1.38 C ATOM 211 CG ASN A 42 -6.840 -6.032 -5.675 1.00 1.96 C ATOM 212 OD1 ASN A 42 -5.814 -5.551 -6.161 1.00 2.62 O ATOM 213 ND2 ASN A 42 -7.034 -7.337 -5.563 1.00 2.54 N ATOM 0 H ASN A 42 -6.528 -3.495 -6.436 1.00 1.22 H new ATOM 0 HA ASN A 42 -8.382 -3.274 -4.254 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -8.515 -5.687 -4.394 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -8.663 -4.962 -5.983 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -6.319 -7.988 -5.886 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -7.899 -7.691 -5.154 1.00 2.54 H new ATOM 220 N GLN A 43 -7.128 -4.043 -2.212 1.00 1.58 N ATOM 221 CA GLN A 43 -6.348 -3.974 -0.979 1.00 1.83 C ATOM 222 C GLN A 43 -5.928 -5.352 -0.472 1.00 1.49 C ATOM 223 O GLN A 43 -5.458 -5.480 0.658 1.00 1.67 O ATOM 224 CB GLN A 43 -7.143 -3.254 0.119 1.00 2.54 C ATOM 225 CG GLN A 43 -7.587 -1.843 -0.251 1.00 3.27 C ATOM 226 CD GLN A 43 -8.789 -1.821 -1.180 1.00 3.84 C ATOM 227 OE1 GLN A 43 -9.647 -2.706 -1.128 1.00 4.35 O ATOM 228 NE2 GLN A 43 -8.853 -0.823 -2.045 1.00 4.23 N ATOM 0 H GLN A 43 -8.135 -4.119 -2.068 1.00 1.58 H new ATOM 0 HA GLN A 43 -5.443 -3.414 -1.216 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -8.024 -3.848 0.362 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -6.533 -3.206 1.021 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -7.829 -1.294 0.659 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -6.757 -1.321 -0.727 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -8.123 -0.110 -2.056 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -9.632 -0.766 -2.701 1.00 4.23 H new ATOM 237 N VAL A 44 -6.092 -6.379 -1.292 1.00 1.21 N ATOM 238 CA VAL A 44 -5.809 -7.742 -0.854 1.00 1.03 C ATOM 239 C VAL A 44 -4.320 -8.072 -0.973 1.00 0.76 C ATOM 240 O VAL A 44 -3.623 -8.184 0.031 1.00 0.82 O ATOM 241 CB VAL A 44 -6.635 -8.774 -1.650 1.00 1.23 C ATOM 242 CG1 VAL A 44 -6.387 -10.188 -1.136 1.00 1.48 C ATOM 243 CG2 VAL A 44 -8.114 -8.435 -1.582 1.00 1.81 C ATOM 0 H VAL A 44 -6.416 -6.299 -2.256 1.00 1.21 H new ATOM 0 HA VAL A 44 -6.096 -7.800 0.196 1.00 1.03 H new ATOM 0 HB VAL A 44 -6.315 -8.733 -2.691 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -6.982 -10.895 -1.715 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -5.330 -10.433 -1.240 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -6.672 -10.249 -0.086 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -8.683 -9.172 -2.148 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -8.442 -8.444 -0.543 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -8.280 -7.445 -2.006 1.00 1.81 H new ATOM 253 N GLY A 45 -3.832 -8.218 -2.200 1.00 0.72 N ATOM 254 CA GLY A 45 -2.442 -8.594 -2.406 1.00 0.88 C ATOM 255 C GLY A 45 -1.523 -7.400 -2.560 1.00 0.98 C ATOM 256 O GLY A 45 -0.518 -7.275 -1.856 1.00 1.05 O ATOM 0 H GLY A 45 -4.371 -8.083 -3.055 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -2.106 -9.198 -1.563 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -2.368 -9.219 -3.296 1.00 0.88 H new ATOM 260 N ASN A 46 -1.882 -6.524 -3.489 1.00 1.16 N ATOM 261 CA ASN A 46 -1.063 -5.369 -3.843 1.00 1.54 C ATOM 262 C ASN A 46 -0.807 -4.464 -2.646 1.00 1.33 C ATOM 263 O ASN A 46 0.275 -3.896 -2.518 1.00 1.31 O ATOM 264 CB ASN A 46 -1.732 -4.571 -4.966 1.00 2.04 C ATOM 265 CG ASN A 46 -1.676 -5.281 -6.304 1.00 2.90 C ATOM 266 OD1 ASN A 46 -0.696 -5.951 -6.629 1.00 3.26 O ATOM 267 ND2 ASN A 46 -2.737 -5.150 -7.085 1.00 3.74 N ATOM 0 H ASN A 46 -2.750 -6.593 -4.020 1.00 1.16 H new ATOM 0 HA ASN A 46 -0.099 -5.745 -4.186 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -2.773 -4.384 -4.702 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -1.246 -3.599 -5.055 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -2.762 -5.614 -7.993 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -3.529 -4.585 -6.779 1.00 3.74 H new ATOM 274 N LEU A 47 -1.795 -4.339 -1.763 1.00 1.27 N ATOM 275 CA LEU A 47 -1.654 -3.479 -0.595 1.00 1.23 C ATOM 276 C LEU A 47 -0.616 -4.041 0.368 1.00 0.93 C ATOM 277 O LEU A 47 0.118 -3.287 1.005 1.00 0.89 O ATOM 278 CB LEU A 47 -2.992 -3.302 0.123 1.00 1.43 C ATOM 279 CG LEU A 47 -2.960 -2.316 1.295 1.00 1.47 C ATOM 280 CD1 LEU A 47 -2.655 -0.908 0.803 1.00 1.64 C ATOM 281 CD2 LEU A 47 -4.275 -2.347 2.056 1.00 1.72 C ATOM 0 H LEU A 47 -2.693 -4.818 -1.834 1.00 1.27 H new ATOM 0 HA LEU A 47 -1.317 -2.502 -0.943 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -3.735 -2.964 -0.599 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.324 -4.273 0.491 1.00 1.43 H new ATOM 0 HG LEU A 47 -2.165 -2.618 1.976 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -2.637 -0.223 1.650 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -1.684 -0.898 0.307 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -3.425 -0.594 0.099 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -4.233 -1.640 2.885 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -5.090 -2.072 1.386 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -4.447 -3.351 2.444 1.00 1.72 H new ATOM 293 N LYS A 48 -0.548 -5.365 0.461 1.00 0.78 N ATOM 294 CA LYS A 48 0.454 -6.012 1.299 1.00 0.59 C ATOM 295 C LYS A 48 1.841 -5.605 0.840 1.00 0.52 C ATOM 296 O LYS A 48 2.677 -5.188 1.638 1.00 0.49 O ATOM 297 CB LYS A 48 0.336 -7.533 1.234 1.00 0.61 C ATOM 298 CG LYS A 48 -0.988 -8.085 1.728 1.00 1.23 C ATOM 299 CD LYS A 48 -0.998 -9.603 1.666 1.00 1.75 C ATOM 300 CE LYS A 48 -0.806 -10.103 0.242 1.00 2.36 C ATOM 301 NZ LYS A 48 -0.791 -11.588 0.157 1.00 2.79 N ATOM 0 H LYS A 48 -1.170 -6.007 -0.030 1.00 0.78 H new ATOM 0 HA LYS A 48 0.286 -5.694 2.328 1.00 0.59 H new ATOM 0 HB2 LYS A 48 0.486 -7.852 0.203 1.00 0.61 H new ATOM 0 HB3 LYS A 48 1.141 -7.972 1.824 1.00 0.61 H new ATOM 0 HG2 LYS A 48 -1.164 -7.757 2.753 1.00 1.23 H new ATOM 0 HG3 LYS A 48 -1.802 -7.687 1.122 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -0.207 -10.000 2.302 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -1.942 -9.978 2.061 1.00 1.75 H new ATOM 0 HE2 LYS A 48 -1.607 -9.714 -0.387 1.00 2.36 H new ATOM 0 HE3 LYS A 48 0.130 -9.710 -0.155 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 -0.658 -11.878 -0.833 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 -0.011 -11.961 0.735 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 -1.694 -11.965 0.509 1.00 2.79 H new ATOM 315 N ALA A 49 2.066 -5.729 -0.459 1.00 0.63 N ATOM 316 CA ALA A 49 3.331 -5.332 -1.057 1.00 0.71 C ATOM 317 C ALA A 49 3.566 -3.835 -0.886 1.00 0.73 C ATOM 318 O ALA A 49 4.663 -3.412 -0.535 1.00 0.74 O ATOM 319 CB ALA A 49 3.362 -5.714 -2.527 1.00 0.91 C ATOM 0 H ALA A 49 1.386 -6.103 -1.121 1.00 0.63 H new ATOM 0 HA ALA A 49 4.134 -5.860 -0.544 1.00 0.71 H new ATOM 0 HB1 ALA A 49 4.314 -5.411 -2.962 1.00 0.91 H new ATOM 0 HB2 ALA A 49 3.246 -6.793 -2.625 1.00 0.91 H new ATOM 0 HB3 ALA A 49 2.548 -5.212 -3.051 1.00 0.91 H new ATOM 325 N HIS A 50 2.523 -3.045 -1.117 1.00 0.79 N ATOM 326 CA HIS A 50 2.611 -1.589 -1.019 1.00 0.87 C ATOM 327 C HIS A 50 3.100 -1.159 0.365 1.00 0.71 C ATOM 328 O HIS A 50 4.041 -0.371 0.488 1.00 0.67 O ATOM 329 CB HIS A 50 1.240 -0.966 -1.311 1.00 1.09 C ATOM 330 CG HIS A 50 1.271 0.512 -1.567 1.00 1.12 C ATOM 331 ND1 HIS A 50 0.956 1.081 -2.780 1.00 1.44 N ATOM 332 CD2 HIS A 50 1.564 1.546 -0.736 1.00 1.04 C ATOM 333 CE1 HIS A 50 1.060 2.408 -2.657 1.00 1.39 C ATOM 334 NE2 HIS A 50 1.427 2.748 -1.431 1.00 1.12 N ATOM 0 H HIS A 50 1.599 -3.390 -1.376 1.00 0.79 H new ATOM 0 HA HIS A 50 3.333 -1.238 -1.756 1.00 0.87 H new ATOM 0 HB2 HIS A 50 0.806 -1.463 -2.178 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.579 -1.162 -0.467 1.00 1.09 H new ATOM 0 HD1 HIS A 50 0.689 0.577 -3.626 1.00 1.44 H new ATOM 0 HD2 HIS A 50 1.857 1.452 0.299 1.00 1.04 H new ATOM 0 HE1 HIS A 50 0.869 3.111 -3.454 1.00 1.39 H new ATOM 0 HE2 HIS A 50 1.578 3.690 -1.071 1.00 1.12 H new ATOM 342 N LEU A 51 2.464 -1.683 1.403 1.00 0.67 N ATOM 343 CA LEU A 51 2.841 -1.349 2.771 1.00 0.63 C ATOM 344 C LEU A 51 4.212 -1.923 3.105 1.00 0.48 C ATOM 345 O LEU A 51 5.001 -1.305 3.824 1.00 0.52 O ATOM 346 CB LEU A 51 1.796 -1.874 3.761 1.00 0.72 C ATOM 347 CG LEU A 51 0.388 -1.292 3.588 1.00 1.02 C ATOM 348 CD1 LEU A 51 -0.562 -1.890 4.616 1.00 1.39 C ATOM 349 CD2 LEU A 51 0.416 0.228 3.703 1.00 1.18 C ATOM 0 H LEU A 51 1.687 -2.339 1.326 1.00 0.67 H new ATOM 0 HA LEU A 51 2.888 -0.263 2.855 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.739 -2.958 3.664 1.00 0.72 H new ATOM 0 HB3 LEU A 51 2.138 -1.662 4.774 1.00 0.72 H new ATOM 0 HG LEU A 51 0.028 -1.551 2.592 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -1.558 -1.467 4.481 1.00 1.39 H new ATOM 0 HD12 LEU A 51 -0.606 -2.971 4.485 1.00 1.39 H new ATOM 0 HD13 LEU A 51 -0.204 -1.660 5.619 1.00 1.39 H new ATOM 0 HD21 LEU A 51 -0.593 0.621 3.577 1.00 1.18 H new ATOM 0 HD22 LEU A 51 0.796 0.512 4.684 1.00 1.18 H new ATOM 0 HD23 LEU A 51 1.065 0.640 2.930 1.00 1.18 H new ATOM 361 N LYS A 52 4.496 -3.095 2.548 1.00 0.42 N ATOM 362 CA LYS A 52 5.742 -3.793 2.812 1.00 0.43 C ATOM 363 C LYS A 52 6.926 -3.062 2.186 1.00 0.46 C ATOM 364 O LYS A 52 7.982 -2.953 2.807 1.00 0.56 O ATOM 365 CB LYS A 52 5.673 -5.230 2.290 1.00 0.55 C ATOM 366 CG LYS A 52 6.849 -6.092 2.713 1.00 1.02 C ATOM 367 CD LYS A 52 6.670 -7.532 2.265 1.00 1.66 C ATOM 368 CE LYS A 52 7.765 -8.424 2.823 1.00 2.14 C ATOM 369 NZ LYS A 52 7.559 -9.849 2.459 1.00 2.82 N ATOM 0 H LYS A 52 3.872 -3.583 1.905 1.00 0.42 H new ATOM 0 HA LYS A 52 5.889 -3.817 3.892 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.751 -5.691 2.643 1.00 0.55 H new ATOM 0 HB3 LYS A 52 5.622 -5.209 1.201 1.00 0.55 H new ATOM 0 HG2 LYS A 52 7.769 -5.689 2.289 1.00 1.02 H new ATOM 0 HG3 LYS A 52 6.956 -6.057 3.797 1.00 1.02 H new ATOM 0 HD2 LYS A 52 5.697 -7.899 2.593 1.00 1.66 H new ATOM 0 HD3 LYS A 52 6.679 -7.580 1.176 1.00 1.66 H new ATOM 0 HE2 LYS A 52 8.732 -8.090 2.447 1.00 2.14 H new ATOM 0 HE3 LYS A 52 7.794 -8.327 3.908 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 8.328 -10.424 2.859 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 6.648 -10.176 2.839 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 7.557 -9.946 1.424 1.00 2.82 H new ATOM 383 N ILE A 53 6.750 -2.540 0.971 1.00 0.49 N ATOM 384 CA ILE A 53 7.834 -1.837 0.283 1.00 0.58 C ATOM 385 C ILE A 53 8.064 -0.454 0.885 1.00 0.56 C ATOM 386 O ILE A 53 9.071 0.197 0.605 1.00 0.66 O ATOM 387 CB ILE A 53 7.592 -1.699 -1.238 1.00 0.74 C ATOM 388 CG1 ILE A 53 6.340 -0.863 -1.517 1.00 1.49 C ATOM 389 CG2 ILE A 53 7.481 -3.074 -1.881 1.00 1.56 C ATOM 390 CD1 ILE A 53 6.089 -0.603 -2.988 1.00 2.10 C ATOM 0 H ILE A 53 5.876 -2.590 0.447 1.00 0.49 H new ATOM 0 HA ILE A 53 8.723 -2.451 0.425 1.00 0.58 H new ATOM 0 HB ILE A 53 8.444 -1.181 -1.678 1.00 0.74 H new ATOM 0 HG12 ILE A 53 5.474 -1.373 -1.096 1.00 1.49 H new ATOM 0 HG13 ILE A 53 6.431 0.092 -1.000 1.00 1.49 H new ATOM 0 HG21 ILE A 53 7.311 -2.962 -2.952 1.00 1.56 H new ATOM 0 HG22 ILE A 53 8.405 -3.628 -1.716 1.00 1.56 H new ATOM 0 HG23 ILE A 53 6.648 -3.618 -1.436 1.00 1.56 H new ATOM 0 HD11 ILE A 53 5.185 -0.005 -3.103 1.00 2.10 H new ATOM 0 HD12 ILE A 53 6.936 -0.064 -3.412 1.00 2.10 H new ATOM 0 HD13 ILE A 53 5.965 -1.552 -3.509 1.00 2.10 H new ATOM 402 N HIS A 54 7.124 0.000 1.705 1.00 0.54 N ATOM 403 CA HIS A 54 7.307 1.245 2.442 1.00 0.63 C ATOM 404 C HIS A 54 8.068 0.989 3.739 1.00 0.66 C ATOM 405 O HIS A 54 8.597 1.914 4.352 1.00 0.80 O ATOM 406 CB HIS A 54 5.965 1.918 2.737 1.00 0.75 C ATOM 407 CG HIS A 54 5.526 2.878 1.675 1.00 0.92 C ATOM 408 ND1 HIS A 54 5.719 4.238 1.752 1.00 1.31 N ATOM 409 CD2 HIS A 54 4.864 2.662 0.511 1.00 0.94 C ATOM 410 CE1 HIS A 54 5.175 4.795 0.659 1.00 1.44 C ATOM 411 NE2 HIS A 54 4.642 3.881 -0.128 1.00 1.21 N ATOM 0 H HIS A 54 6.235 -0.470 1.876 1.00 0.54 H new ATOM 0 HA HIS A 54 7.892 1.920 1.818 1.00 0.63 H new ATOM 0 HB2 HIS A 54 5.202 1.149 2.857 1.00 0.75 H new ATOM 0 HB3 HIS A 54 6.036 2.448 3.687 1.00 0.75 H new ATOM 0 HD2 HIS A 54 4.557 1.696 0.137 1.00 0.94 H new ATOM 0 HE1 HIS A 54 5.174 5.855 0.451 1.00 1.44 H new ATOM 0 HE2 HIS A 54 4.167 4.034 -1.018 1.00 1.21 H new ATOM 419 N ILE A 55 8.122 -0.273 4.152 1.00 0.63 N ATOM 420 CA ILE A 55 8.881 -0.645 5.335 1.00 0.78 C ATOM 421 C ILE A 55 10.246 -1.190 4.925 1.00 0.81 C ATOM 422 O ILE A 55 11.284 -0.705 5.372 1.00 1.03 O ATOM 423 CB ILE A 55 8.128 -1.714 6.161 1.00 0.86 C ATOM 424 CG1 ILE A 55 6.772 -1.170 6.626 1.00 1.20 C ATOM 425 CG2 ILE A 55 8.964 -2.162 7.352 1.00 1.81 C ATOM 426 CD1 ILE A 55 5.933 -2.187 7.371 1.00 1.40 C ATOM 0 H ILE A 55 7.652 -1.049 3.687 1.00 0.63 H new ATOM 0 HA ILE A 55 9.009 0.245 5.951 1.00 0.78 H new ATOM 0 HB ILE A 55 7.953 -2.581 5.525 1.00 0.86 H new ATOM 0 HG12 ILE A 55 6.938 -0.307 7.270 1.00 1.20 H new ATOM 0 HG13 ILE A 55 6.215 -0.817 5.758 1.00 1.20 H new ATOM 0 HG21 ILE A 55 8.416 -2.914 7.919 1.00 1.81 H new ATOM 0 HG22 ILE A 55 9.903 -2.588 6.998 1.00 1.81 H new ATOM 0 HG23 ILE A 55 9.173 -1.305 7.993 1.00 1.81 H new ATOM 0 HD11 ILE A 55 4.989 -1.731 7.669 1.00 1.40 H new ATOM 0 HD12 ILE A 55 5.735 -3.041 6.723 1.00 1.40 H new ATOM 0 HD13 ILE A 55 6.470 -2.522 8.258 1.00 1.40 H new ATOM 438 N ALA A 56 10.227 -2.191 4.065 1.00 0.85 N ATOM 439 CA ALA A 56 11.436 -2.716 3.457 1.00 0.97 C ATOM 440 C ALA A 56 11.518 -2.261 2.008 1.00 1.02 C ATOM 441 O ALA A 56 10.580 -2.480 1.247 1.00 1.50 O ATOM 442 CB ALA A 56 11.456 -4.233 3.548 1.00 1.46 C ATOM 0 H ALA A 56 9.373 -2.663 3.768 1.00 0.85 H new ATOM 0 HA ALA A 56 12.304 -2.334 3.994 1.00 0.97 H new ATOM 0 HB1 ALA A 56 12.368 -4.613 3.088 1.00 1.46 H new ATOM 0 HB2 ALA A 56 11.424 -4.535 4.595 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.590 -4.640 3.026 1.00 1.46 H new ATOM 448 N ASP A 57 12.620 -1.630 1.619 1.00 1.01 N ATOM 449 CA ASP A 57 12.772 -1.202 0.232 1.00 1.41 C ATOM 450 C ASP A 57 12.827 -2.422 -0.685 1.00 1.54 C ATOM 451 O ASP A 57 13.785 -3.195 -0.678 1.00 1.46 O ATOM 452 CB ASP A 57 14.009 -0.307 0.040 1.00 1.80 C ATOM 453 CG ASP A 57 15.314 -0.990 0.394 1.00 2.22 C ATOM 454 OD1 ASP A 57 15.618 -1.103 1.599 1.00 2.62 O ATOM 455 OD2 ASP A 57 16.047 -1.402 -0.532 1.00 2.82 O ATOM 0 H ASP A 57 13.406 -1.407 2.229 1.00 1.01 H new ATOM 0 HA ASP A 57 11.904 -0.599 -0.034 1.00 1.41 H new ATOM 0 HB2 ASP A 57 14.051 0.022 -0.998 1.00 1.80 H new ATOM 0 HB3 ASP A 57 13.899 0.587 0.654 1.00 1.80 H new