USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=8 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 112:sc= 0.335 USER MOD Set 1.2: A 37 CYS SG : rot 81:sc= 0.763 USER MOD Set 1.3: A 50 HIS : no HE2:sc= 0.986 K(o=2.8,f=-4.9!) USER MOD Set 1.4: A 54 HIS : no HD1:sc= 0.757 K(o=2.8,f=-6.6!) USER MOD Single : A 36 HIS : no HD1:sc=-0.00389 X(o=-0.0039,f=-0.0051) USER MOD Single : A 39 LYS NZ :NH3+ -167:sc= -0.0215 (180deg=-0.163) USER MOD Single : A 40 LYS NZ :NH3+ -138:sc= 1.11 (180deg=-0.794) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN :FLIP amide:sc= -0.627 F(o=-3.1!,f=-0.63) USER MOD Single : A 46 ASN : amide:sc= -0.138 K(o=-0.14,f=-1.8!) USER MOD Single : A 48 LYS NZ :NH3+ 162:sc= -0.0964 (180deg=-0.442) USER MOD Single : A 52 LYS NZ :NH3+ 163:sc= -0.0475 (180deg=-0.352) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 34 0.416 4.844 5.136 1.00 1.69 N ATOM 79 CA CYS A 34 1.297 5.632 4.286 1.00 1.29 C ATOM 80 C CYS A 34 0.569 6.862 3.734 1.00 1.25 C ATOM 81 O CYS A 34 -0.624 7.049 3.997 1.00 1.64 O ATOM 82 CB CYS A 34 1.821 4.763 3.138 1.00 1.30 C ATOM 83 SG CYS A 34 0.530 4.041 2.102 1.00 1.39 S ATOM 0 HA CYS A 34 2.138 5.980 4.885 1.00 1.29 H new ATOM 0 HB2 CYS A 34 2.478 5.367 2.512 1.00 1.30 H new ATOM 0 HB3 CYS A 34 2.428 3.959 3.554 1.00 1.30 H new ATOM 0 HG CYS A 34 0.568 4.583 0.921 1.00 1.39 H new ATOM 88 N PRO A 35 1.270 7.738 2.980 1.00 1.27 N ATOM 89 CA PRO A 35 0.630 8.850 2.273 1.00 1.57 C ATOM 90 C PRO A 35 -0.490 8.380 1.339 1.00 1.54 C ATOM 91 O PRO A 35 -0.828 7.191 1.300 1.00 1.89 O ATOM 92 CB PRO A 35 1.773 9.487 1.468 1.00 2.10 C ATOM 93 CG PRO A 35 2.890 8.498 1.510 1.00 2.23 C ATOM 94 CD PRO A 35 2.728 7.750 2.797 1.00 1.55 C ATOM 0 HA PRO A 35 0.151 9.543 2.965 1.00 1.57 H new ATOM 0 HB2 PRO A 35 1.466 9.688 0.442 1.00 2.10 H new ATOM 0 HB3 PRO A 35 2.076 10.440 1.903 1.00 2.10 H new ATOM 0 HG2 PRO A 35 2.845 7.821 0.657 1.00 2.23 H new ATOM 0 HG3 PRO A 35 3.857 8.999 1.469 1.00 2.23 H new ATOM 0 HD2 PRO A 35 3.137 6.742 2.734 1.00 1.55 H new ATOM 0 HD3 PRO A 35 3.236 8.249 3.622 1.00 1.55 H new ATOM 102 N HIS A 36 -1.067 9.290 0.578 1.00 1.67 N ATOM 103 CA HIS A 36 -2.208 8.934 -0.251 1.00 2.05 C ATOM 104 C HIS A 36 -1.791 8.016 -1.392 1.00 1.57 C ATOM 105 O HIS A 36 -2.480 7.031 -1.670 1.00 1.95 O ATOM 106 CB HIS A 36 -2.903 10.188 -0.772 1.00 2.81 C ATOM 107 CG HIS A 36 -3.614 10.944 0.308 1.00 3.37 C ATOM 108 ND1 HIS A 36 -3.344 12.258 0.621 1.00 3.96 N ATOM 109 CD2 HIS A 36 -4.602 10.557 1.149 1.00 3.98 C ATOM 110 CE1 HIS A 36 -4.135 12.644 1.607 1.00 4.68 C ATOM 111 NE2 HIS A 36 -4.904 11.630 1.944 1.00 4.73 N ATOM 0 H HIS A 36 -0.773 10.265 0.514 1.00 1.67 H new ATOM 0 HA HIS A 36 -2.921 8.385 0.365 1.00 2.05 H new ATOM 0 HB2 HIS A 36 -2.165 10.839 -1.241 1.00 2.81 H new ATOM 0 HB3 HIS A 36 -3.618 9.908 -1.545 1.00 2.81 H new ATOM 0 HD2 HIS A 36 -5.066 9.582 1.186 1.00 3.98 H new ATOM 0 HE1 HIS A 36 -4.148 13.625 2.059 1.00 4.68 H new ATOM 0 HE2 HIS A 36 -5.611 11.642 2.679 1.00 4.73 H new ATOM 120 N CYS A 37 -0.645 8.315 -2.005 1.00 0.99 N ATOM 121 CA CYS A 37 -0.056 7.461 -3.038 1.00 0.65 C ATOM 122 C CYS A 37 -0.942 7.367 -4.284 1.00 0.71 C ATOM 123 O CYS A 37 -2.081 6.887 -4.238 1.00 1.17 O ATOM 124 CB CYS A 37 0.221 6.065 -2.473 1.00 0.87 C ATOM 125 SG CYS A 37 1.227 6.075 -0.970 1.00 1.15 S ATOM 0 H CYS A 37 -0.100 9.153 -1.801 1.00 0.99 H new ATOM 0 HA CYS A 37 0.884 7.919 -3.345 1.00 0.65 H new ATOM 0 HB2 CYS A 37 -0.729 5.574 -2.261 1.00 0.87 H new ATOM 0 HB3 CYS A 37 0.725 5.469 -3.233 1.00 0.87 H new ATOM 0 HG CYS A 37 0.474 6.345 0.055 1.00 1.15 H new ATOM 130 N ASP A 38 -0.390 7.824 -5.402 1.00 0.86 N ATOM 131 CA ASP A 38 -1.074 7.785 -6.688 1.00 1.39 C ATOM 132 C ASP A 38 -1.372 6.344 -7.068 1.00 1.35 C ATOM 133 O ASP A 38 -2.417 6.040 -7.648 1.00 1.67 O ATOM 134 CB ASP A 38 -0.195 8.402 -7.778 1.00 1.93 C ATOM 135 CG ASP A 38 0.528 9.650 -7.321 1.00 2.68 C ATOM 136 OD1 ASP A 38 1.510 9.534 -6.561 1.00 3.24 O ATOM 137 OD2 ASP A 38 0.093 10.760 -7.698 1.00 3.17 O ATOM 0 H ASP A 38 0.544 8.232 -5.442 1.00 0.86 H new ATOM 0 HA ASP A 38 -2.001 8.352 -6.601 1.00 1.39 H new ATOM 0 HB2 ASP A 38 0.537 7.665 -8.107 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -0.814 8.644 -8.642 1.00 1.93 H new ATOM 142 N LYS A 39 -0.434 5.465 -6.726 1.00 1.12 N ATOM 143 CA LYS A 39 -0.539 4.054 -7.050 1.00 1.22 C ATOM 144 C LYS A 39 -1.499 3.356 -6.104 1.00 1.24 C ATOM 145 O LYS A 39 -1.152 3.018 -4.969 1.00 1.35 O ATOM 146 CB LYS A 39 0.838 3.397 -6.984 1.00 1.34 C ATOM 147 CG LYS A 39 1.885 4.147 -7.781 1.00 1.42 C ATOM 148 CD LYS A 39 3.242 3.463 -7.718 1.00 1.58 C ATOM 149 CE LYS A 39 4.330 4.334 -8.323 1.00 2.13 C ATOM 150 NZ LYS A 39 3.999 4.764 -9.707 1.00 2.64 N ATOM 0 H LYS A 39 0.415 5.714 -6.219 1.00 1.12 H new ATOM 0 HA LYS A 39 -0.928 3.961 -8.064 1.00 1.22 H new ATOM 0 HB2 LYS A 39 1.156 3.334 -5.943 1.00 1.34 H new ATOM 0 HB3 LYS A 39 0.766 2.375 -7.357 1.00 1.34 H new ATOM 0 HG2 LYS A 39 1.565 4.223 -8.820 1.00 1.42 H new ATOM 0 HG3 LYS A 39 1.973 5.164 -7.399 1.00 1.42 H new ATOM 0 HD2 LYS A 39 3.489 3.237 -6.681 1.00 1.58 H new ATOM 0 HD3 LYS A 39 3.197 2.512 -8.249 1.00 1.58 H new ATOM 0 HE2 LYS A 39 4.479 5.214 -7.697 1.00 2.13 H new ATOM 0 HE3 LYS A 39 5.271 3.784 -8.330 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 4.847 5.163 -10.159 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 3.668 3.945 -10.255 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 3.251 5.485 -9.677 1.00 2.64 H new ATOM 164 N LYS A 40 -2.715 3.161 -6.578 1.00 1.35 N ATOM 165 CA LYS A 40 -3.732 2.453 -5.822 1.00 1.51 C ATOM 166 C LYS A 40 -4.135 1.187 -6.560 1.00 1.39 C ATOM 167 O LYS A 40 -4.488 1.233 -7.739 1.00 1.52 O ATOM 168 CB LYS A 40 -4.955 3.343 -5.594 1.00 1.95 C ATOM 169 CG LYS A 40 -4.659 4.594 -4.787 1.00 2.36 C ATOM 170 CD LYS A 40 -5.921 5.399 -4.530 1.00 2.82 C ATOM 171 CE LYS A 40 -5.646 6.608 -3.650 1.00 3.15 C ATOM 172 NZ LYS A 40 -5.006 6.224 -2.363 1.00 3.47 N ATOM 0 H LYS A 40 -3.025 3.487 -7.493 1.00 1.35 H new ATOM 0 HA LYS A 40 -3.319 2.185 -4.850 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -5.366 3.634 -6.560 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -5.724 2.764 -5.082 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -4.203 4.316 -3.837 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -3.935 5.210 -5.320 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -6.343 5.728 -5.480 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -6.667 4.764 -4.053 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -5.000 7.305 -4.183 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -6.581 7.131 -3.449 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -5.433 6.769 -1.587 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -5.150 5.208 -2.193 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -3.987 6.426 -2.408 1.00 3.47 H new ATOM 186 N PHE A 41 -4.075 0.061 -5.870 1.00 1.36 N ATOM 187 CA PHE A 41 -4.383 -1.225 -6.478 1.00 1.38 C ATOM 188 C PHE A 41 -5.444 -1.941 -5.659 1.00 1.23 C ATOM 189 O PHE A 41 -6.082 -1.333 -4.800 1.00 1.33 O ATOM 190 CB PHE A 41 -3.123 -2.096 -6.559 1.00 1.59 C ATOM 191 CG PHE A 41 -1.915 -1.387 -7.110 1.00 1.50 C ATOM 192 CD1 PHE A 41 -1.767 -1.213 -8.478 1.00 1.78 C ATOM 193 CD2 PHE A 41 -0.929 -0.900 -6.266 1.00 1.77 C ATOM 194 CE1 PHE A 41 -0.665 -0.561 -8.993 1.00 2.12 C ATOM 195 CE2 PHE A 41 0.176 -0.244 -6.777 1.00 2.08 C ATOM 196 CZ PHE A 41 0.325 -0.076 -8.111 1.00 2.17 C ATOM 0 H PHE A 41 -3.815 0.010 -4.885 1.00 1.36 H new ATOM 0 HA PHE A 41 -4.757 -1.051 -7.487 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -2.888 -2.468 -5.562 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -3.335 -2.965 -7.182 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -2.524 -1.593 -9.149 1.00 1.78 H new ATOM 0 HD2 PHE A 41 -1.025 -1.034 -5.199 1.00 1.77 H new ATOM 0 HE1 PHE A 41 -0.561 -0.423 -10.059 1.00 2.12 H new ATOM 0 HE2 PHE A 41 0.929 0.139 -6.103 1.00 2.08 H new ATOM 0 HZ PHE A 41 1.198 0.427 -8.500 1.00 2.17 H new ATOM 206 N ASN A 42 -5.636 -3.224 -5.935 1.00 1.22 N ATOM 207 CA ASN A 42 -6.526 -4.054 -5.131 1.00 1.27 C ATOM 208 C ASN A 42 -6.146 -3.953 -3.658 1.00 1.10 C ATOM 209 O ASN A 42 -4.988 -4.163 -3.286 1.00 0.82 O ATOM 210 CB ASN A 42 -6.474 -5.510 -5.597 1.00 1.38 C ATOM 211 CG ASN A 42 -7.434 -5.797 -6.733 1.00 1.96 C ATOM 212 OD1 ASN A 42 -8.570 -6.217 -6.514 1.00 2.62 O ATOM 213 ND2 ASN A 42 -6.990 -5.563 -7.956 1.00 2.54 N ATOM 0 H ASN A 42 -5.188 -3.714 -6.709 1.00 1.22 H new ATOM 0 HA ASN A 42 -7.547 -3.692 -5.257 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -5.459 -5.749 -5.916 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -6.706 -6.164 -4.757 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -7.596 -5.730 -8.759 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -6.042 -5.215 -8.096 1.00 2.54 H new ATOM 220 N GLN A 43 -7.129 -3.648 -2.823 1.00 1.58 N ATOM 221 CA GLN A 43 -6.881 -3.285 -1.431 1.00 1.83 C ATOM 222 C GLN A 43 -6.636 -4.510 -0.552 1.00 1.49 C ATOM 223 O GLN A 43 -6.314 -4.375 0.628 1.00 1.67 O ATOM 224 CB GLN A 43 -8.065 -2.475 -0.887 1.00 2.54 C ATOM 225 CG GLN A 43 -8.313 -1.171 -1.637 1.00 3.27 C ATOM 226 CD GLN A 43 -7.265 -0.109 -1.355 1.00 3.84 C ATOM 227 OE1 GLN A 43 -6.784 -0.062 -0.124 1.00 4.35 O flip ATOM 228 NE2 GLN A 43 -6.925 0.696 -2.224 1.00 4.23 N flip ATOM 0 H GLN A 43 -8.114 -3.644 -3.086 1.00 1.58 H new ATOM 0 HA GLN A 43 -5.975 -2.679 -1.404 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -8.965 -3.088 -0.935 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -7.887 -2.251 0.165 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -8.336 -1.374 -2.708 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -9.295 -0.784 -1.365 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -7.317 0.629 -3.163 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -6.251 1.430 -2.004 1.00 4.23 H new ATOM 237 N VAL A 44 -6.773 -5.700 -1.115 1.00 1.21 N ATOM 238 CA VAL A 44 -6.573 -6.918 -0.340 1.00 1.03 C ATOM 239 C VAL A 44 -5.119 -7.385 -0.402 1.00 0.76 C ATOM 240 O VAL A 44 -4.377 -7.266 0.577 1.00 0.82 O ATOM 241 CB VAL A 44 -7.497 -8.059 -0.819 1.00 1.23 C ATOM 242 CG1 VAL A 44 -7.314 -9.306 0.035 1.00 1.48 C ATOM 243 CG2 VAL A 44 -8.947 -7.607 -0.797 1.00 1.81 C ATOM 0 H VAL A 44 -7.019 -5.850 -2.094 1.00 1.21 H new ATOM 0 HA VAL A 44 -6.825 -6.674 0.692 1.00 1.03 H new ATOM 0 HB VAL A 44 -7.224 -8.310 -1.844 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -7.977 -10.093 -0.324 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -6.280 -9.644 -0.031 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -7.555 -9.075 1.073 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -9.587 -8.421 -1.137 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -9.225 -7.327 0.219 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -9.071 -6.748 -1.457 1.00 1.81 H new ATOM 253 N GLY A 45 -4.711 -7.888 -1.559 1.00 0.72 N ATOM 254 CA GLY A 45 -3.386 -8.458 -1.698 1.00 0.88 C ATOM 255 C GLY A 45 -2.348 -7.446 -2.133 1.00 0.98 C ATOM 256 O GLY A 45 -1.248 -7.394 -1.580 1.00 1.05 O ATOM 0 H GLY A 45 -5.277 -7.911 -2.407 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -3.083 -8.895 -0.746 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -3.420 -9.270 -2.425 1.00 0.88 H new ATOM 260 N ASN A 46 -2.693 -6.634 -3.123 1.00 1.16 N ATOM 261 CA ASN A 46 -1.742 -5.673 -3.676 1.00 1.54 C ATOM 262 C ASN A 46 -1.454 -4.546 -2.697 1.00 1.33 C ATOM 263 O ASN A 46 -0.337 -4.035 -2.645 1.00 1.31 O ATOM 264 CB ASN A 46 -2.229 -5.112 -5.016 1.00 2.04 C ATOM 265 CG ASN A 46 -1.950 -6.054 -6.172 1.00 2.90 C ATOM 266 OD1 ASN A 46 -1.016 -6.856 -6.123 1.00 3.26 O ATOM 267 ND2 ASN A 46 -2.740 -5.955 -7.230 1.00 3.74 N ATOM 0 H ASN A 46 -3.615 -6.619 -3.558 1.00 1.16 H new ATOM 0 HA ASN A 46 -0.810 -6.210 -3.853 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -3.300 -4.919 -4.958 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -1.742 -4.155 -5.205 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -2.585 -6.555 -8.040 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -3.504 -5.279 -7.235 1.00 3.74 H new ATOM 274 N LEU A 47 -2.455 -4.164 -1.914 1.00 1.27 N ATOM 275 CA LEU A 47 -2.259 -3.158 -0.875 1.00 1.23 C ATOM 276 C LEU A 47 -1.249 -3.658 0.151 1.00 0.93 C ATOM 277 O LEU A 47 -0.416 -2.898 0.641 1.00 0.89 O ATOM 278 CB LEU A 47 -3.576 -2.826 -0.175 1.00 1.43 C ATOM 279 CG LEU A 47 -3.470 -1.754 0.909 1.00 1.47 C ATOM 280 CD1 LEU A 47 -3.246 -0.385 0.291 1.00 1.64 C ATOM 281 CD2 LEU A 47 -4.709 -1.755 1.788 1.00 1.72 C ATOM 0 H LEU A 47 -3.404 -4.532 -1.977 1.00 1.27 H new ATOM 0 HA LEU A 47 -1.881 -2.252 -1.350 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -4.297 -2.497 -0.923 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.974 -3.737 0.272 1.00 1.43 H new ATOM 0 HG LEU A 47 -2.610 -1.987 1.536 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -3.174 0.363 1.080 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -2.322 -0.393 -0.287 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -4.082 -0.141 -0.365 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -4.613 -0.985 2.553 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -5.589 -1.552 1.177 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -4.816 -2.729 2.265 1.00 1.72 H new ATOM 293 N LYS A 48 -1.327 -4.951 0.452 1.00 0.78 N ATOM 294 CA LYS A 48 -0.406 -5.587 1.384 1.00 0.59 C ATOM 295 C LYS A 48 1.032 -5.421 0.900 1.00 0.52 C ATOM 296 O LYS A 48 1.912 -5.018 1.657 1.00 0.49 O ATOM 297 CB LYS A 48 -0.750 -7.071 1.518 1.00 0.61 C ATOM 298 CG LYS A 48 0.088 -7.819 2.539 1.00 1.23 C ATOM 299 CD LYS A 48 -0.281 -9.289 2.573 1.00 1.75 C ATOM 300 CE LYS A 48 0.436 -10.008 3.696 1.00 2.36 C ATOM 301 NZ LYS A 48 0.049 -9.472 5.028 1.00 2.79 N ATOM 0 H LYS A 48 -2.026 -5.582 0.059 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.501 -5.110 2.360 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -1.801 -7.165 1.790 1.00 0.61 H new ATOM 0 HB3 LYS A 48 -0.628 -7.549 0.546 1.00 0.61 H new ATOM 0 HG2 LYS A 48 1.145 -7.711 2.296 1.00 1.23 H new ATOM 0 HG3 LYS A 48 -0.058 -7.381 3.526 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -1.358 -9.393 2.701 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -0.026 -9.753 1.620 1.00 1.75 H new ATOM 0 HE2 LYS A 48 0.206 -11.073 3.651 1.00 2.36 H new ATOM 0 HE3 LYS A 48 1.513 -9.908 3.563 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 0.305 -10.159 5.766 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 0.549 -8.576 5.200 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 -0.977 -9.306 5.050 1.00 2.79 H new ATOM 315 N ALA A 49 1.252 -5.708 -0.378 1.00 0.63 N ATOM 316 CA ALA A 49 2.575 -5.573 -0.976 1.00 0.71 C ATOM 317 C ALA A 49 2.977 -4.105 -1.081 1.00 0.73 C ATOM 318 O ALA A 49 4.158 -3.763 -1.001 1.00 0.74 O ATOM 319 CB ALA A 49 2.599 -6.225 -2.348 1.00 0.91 C ATOM 0 H ALA A 49 0.531 -6.036 -1.020 1.00 0.63 H new ATOM 0 HA ALA A 49 3.295 -6.078 -0.332 1.00 0.71 H new ATOM 0 HB1 ALA A 49 3.592 -6.118 -2.785 1.00 0.91 H new ATOM 0 HB2 ALA A 49 2.357 -7.284 -2.252 1.00 0.91 H new ATOM 0 HB3 ALA A 49 1.865 -5.742 -2.993 1.00 0.91 H new ATOM 325 N HIS A 50 1.985 -3.245 -1.267 1.00 0.79 N ATOM 326 CA HIS A 50 2.215 -1.809 -1.350 1.00 0.87 C ATOM 327 C HIS A 50 2.752 -1.277 -0.028 1.00 0.71 C ATOM 328 O HIS A 50 3.687 -0.483 0.005 1.00 0.67 O ATOM 329 CB HIS A 50 0.920 -1.080 -1.714 1.00 1.09 C ATOM 330 CG HIS A 50 1.101 0.392 -1.924 1.00 1.12 C ATOM 331 ND1 HIS A 50 1.692 0.945 -3.037 1.00 1.44 N ATOM 332 CD2 HIS A 50 0.764 1.432 -1.123 1.00 1.04 C ATOM 333 CE1 HIS A 50 1.700 2.275 -2.886 1.00 1.39 C ATOM 334 NE2 HIS A 50 1.148 2.626 -1.734 1.00 1.12 N ATOM 0 H HIS A 50 1.007 -3.519 -1.364 1.00 0.79 H new ATOM 0 HA HIS A 50 2.955 -1.627 -2.130 1.00 0.87 H new ATOM 0 HB2 HIS A 50 0.508 -1.520 -2.622 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.188 -1.239 -0.922 1.00 1.09 H new ATOM 0 HD1 HIS A 50 2.060 0.431 -3.838 1.00 1.44 H new ATOM 0 HD2 HIS A 50 0.275 1.350 -0.163 1.00 1.04 H new ATOM 0 HE1 HIS A 50 2.103 2.970 -3.608 1.00 1.39 H new ATOM 342 N LEU A 51 2.157 -1.718 1.065 1.00 0.67 N ATOM 343 CA LEU A 51 2.610 -1.313 2.384 1.00 0.63 C ATOM 344 C LEU A 51 3.994 -1.886 2.666 1.00 0.48 C ATOM 345 O LEU A 51 4.809 -1.261 3.342 1.00 0.52 O ATOM 346 CB LEU A 51 1.606 -1.750 3.459 1.00 0.72 C ATOM 347 CG LEU A 51 0.488 -0.742 3.768 1.00 1.02 C ATOM 348 CD1 LEU A 51 1.063 0.492 4.443 1.00 1.39 C ATOM 349 CD2 LEU A 51 -0.262 -0.348 2.503 1.00 1.18 C ATOM 0 H LEU A 51 1.361 -2.355 1.066 1.00 0.67 H new ATOM 0 HA LEU A 51 2.677 -0.225 2.410 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.149 -2.688 3.145 1.00 0.72 H new ATOM 0 HB3 LEU A 51 2.152 -1.954 4.380 1.00 0.72 H new ATOM 0 HG LEU A 51 -0.219 -1.220 4.446 1.00 1.02 H new ATOM 0 HD11 LEU A 51 0.260 1.198 4.656 1.00 1.39 H new ATOM 0 HD12 LEU A 51 1.550 0.204 5.375 1.00 1.39 H new ATOM 0 HD13 LEU A 51 1.793 0.961 3.783 1.00 1.39 H new ATOM 0 HD21 LEU A 51 -1.047 0.366 2.753 1.00 1.18 H new ATOM 0 HD22 LEU A 51 0.431 0.108 1.796 1.00 1.18 H new ATOM 0 HD23 LEU A 51 -0.708 -1.235 2.053 1.00 1.18 H new ATOM 361 N LYS A 52 4.268 -3.060 2.110 1.00 0.42 N ATOM 362 CA LYS A 52 5.564 -3.701 2.282 1.00 0.43 C ATOM 363 C LYS A 52 6.673 -2.935 1.565 1.00 0.46 C ATOM 364 O LYS A 52 7.803 -2.895 2.045 1.00 0.56 O ATOM 365 CB LYS A 52 5.526 -5.149 1.794 1.00 0.55 C ATOM 366 CG LYS A 52 4.761 -6.081 2.717 1.00 1.02 C ATOM 367 CD LYS A 52 5.327 -6.045 4.128 1.00 1.66 C ATOM 368 CE LYS A 52 4.702 -7.107 5.016 1.00 2.14 C ATOM 369 NZ LYS A 52 5.002 -8.482 4.534 1.00 2.82 N ATOM 0 H LYS A 52 3.609 -3.587 1.536 1.00 0.42 H new ATOM 0 HA LYS A 52 5.786 -3.695 3.349 1.00 0.43 H new ATOM 0 HB2 LYS A 52 5.072 -5.178 0.804 1.00 0.55 H new ATOM 0 HB3 LYS A 52 6.547 -5.515 1.687 1.00 0.55 H new ATOM 0 HG2 LYS A 52 3.709 -5.795 2.737 1.00 1.02 H new ATOM 0 HG3 LYS A 52 4.807 -7.099 2.330 1.00 1.02 H new ATOM 0 HD2 LYS A 52 6.406 -6.193 4.090 1.00 1.66 H new ATOM 0 HD3 LYS A 52 5.155 -5.061 4.563 1.00 1.66 H new ATOM 0 HE2 LYS A 52 5.071 -6.991 6.035 1.00 2.14 H new ATOM 0 HE3 LYS A 52 3.622 -6.962 5.050 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 4.817 -9.165 5.296 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 4.398 -8.703 3.717 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 6.001 -8.541 4.252 1.00 2.82 H new ATOM 383 N ILE A 53 6.362 -2.319 0.428 1.00 0.49 N ATOM 384 CA ILE A 53 7.367 -1.557 -0.306 1.00 0.58 C ATOM 385 C ILE A 53 7.614 -0.211 0.381 1.00 0.56 C ATOM 386 O ILE A 53 8.626 0.450 0.143 1.00 0.66 O ATOM 387 CB ILE A 53 6.983 -1.345 -1.797 1.00 0.74 C ATOM 388 CG1 ILE A 53 8.199 -0.886 -2.605 1.00 1.49 C ATOM 389 CG2 ILE A 53 5.857 -0.333 -1.944 1.00 1.56 C ATOM 390 CD1 ILE A 53 9.317 -1.909 -2.657 1.00 2.10 C ATOM 0 H ILE A 53 5.436 -2.331 -0.000 1.00 0.49 H new ATOM 0 HA ILE A 53 8.286 -2.143 -0.297 1.00 0.58 H new ATOM 0 HB ILE A 53 6.635 -2.303 -2.184 1.00 0.74 H new ATOM 0 HG12 ILE A 53 7.882 -0.655 -3.622 1.00 1.49 H new ATOM 0 HG13 ILE A 53 8.584 0.038 -2.173 1.00 1.49 H new ATOM 0 HG21 ILE A 53 5.614 -0.209 -2.999 1.00 1.56 H new ATOM 0 HG22 ILE A 53 4.977 -0.688 -1.408 1.00 1.56 H new ATOM 0 HG23 ILE A 53 6.172 0.625 -1.530 1.00 1.56 H new ATOM 0 HD11 ILE A 53 10.144 -1.514 -3.246 1.00 2.10 H new ATOM 0 HD12 ILE A 53 9.662 -2.123 -1.645 1.00 2.10 H new ATOM 0 HD13 ILE A 53 8.950 -2.826 -3.117 1.00 2.10 H new ATOM 402 N HIS A 54 6.683 0.185 1.243 1.00 0.54 N ATOM 403 CA HIS A 54 6.872 1.372 2.065 1.00 0.63 C ATOM 404 C HIS A 54 7.767 1.048 3.258 1.00 0.66 C ATOM 405 O HIS A 54 8.456 1.921 3.785 1.00 0.80 O ATOM 406 CB HIS A 54 5.530 1.930 2.557 1.00 0.75 C ATOM 407 CG HIS A 54 4.753 2.696 1.525 1.00 0.92 C ATOM 408 ND1 HIS A 54 5.081 3.964 1.101 1.00 1.31 N ATOM 409 CD2 HIS A 54 3.618 2.362 0.857 1.00 0.94 C ATOM 410 CE1 HIS A 54 4.152 4.354 0.214 1.00 1.44 C ATOM 411 NE2 HIS A 54 3.237 3.418 0.031 1.00 1.21 N ATOM 0 H HIS A 54 5.796 -0.296 1.389 1.00 0.54 H new ATOM 0 HA HIS A 54 7.351 2.133 1.449 1.00 0.63 H new ATOM 0 HB2 HIS A 54 4.917 1.102 2.914 1.00 0.75 H new ATOM 0 HB3 HIS A 54 5.714 2.582 3.411 1.00 0.75 H new ATOM 0 HD2 HIS A 54 3.092 1.423 0.951 1.00 0.94 H new ATOM 0 HE1 HIS A 54 4.152 5.311 -0.287 1.00 1.44 H new ATOM 0 HE2 HIS A 54 2.424 3.460 -0.584 1.00 1.21 H new ATOM 419 N ILE A 55 7.749 -0.212 3.672 1.00 0.63 N ATOM 420 CA ILE A 55 8.569 -0.668 4.788 1.00 0.78 C ATOM 421 C ILE A 55 9.964 -1.054 4.304 1.00 0.81 C ATOM 422 O ILE A 55 10.967 -0.804 4.980 1.00 1.03 O ATOM 423 CB ILE A 55 7.917 -1.880 5.497 1.00 0.86 C ATOM 424 CG1 ILE A 55 6.532 -1.499 6.030 1.00 1.20 C ATOM 425 CG2 ILE A 55 8.802 -2.392 6.627 1.00 1.81 C ATOM 426 CD1 ILE A 55 5.788 -2.651 6.675 1.00 1.40 C ATOM 0 H ILE A 55 7.173 -0.940 3.250 1.00 0.63 H new ATOM 0 HA ILE A 55 8.648 0.155 5.499 1.00 0.78 H new ATOM 0 HB ILE A 55 7.804 -2.683 4.768 1.00 0.86 H new ATOM 0 HG12 ILE A 55 6.641 -0.696 6.759 1.00 1.20 H new ATOM 0 HG13 ILE A 55 5.932 -1.105 5.209 1.00 1.20 H new ATOM 0 HG21 ILE A 55 8.321 -3.243 7.109 1.00 1.81 H new ATOM 0 HG22 ILE A 55 9.766 -2.701 6.223 1.00 1.81 H new ATOM 0 HG23 ILE A 55 8.953 -1.599 7.359 1.00 1.81 H new ATOM 0 HD11 ILE A 55 4.817 -2.305 7.028 1.00 1.40 H new ATOM 0 HD12 ILE A 55 5.646 -3.447 5.944 1.00 1.40 H new ATOM 0 HD13 ILE A 55 6.366 -3.031 7.518 1.00 1.40 H new ATOM 438 N ALA A 56 10.015 -1.658 3.129 1.00 0.85 N ATOM 439 CA ALA A 56 11.267 -2.090 2.533 1.00 0.97 C ATOM 440 C ALA A 56 11.929 -0.952 1.763 1.00 1.02 C ATOM 441 O ALA A 56 11.335 0.109 1.559 1.00 1.50 O ATOM 442 CB ALA A 56 11.022 -3.272 1.608 1.00 1.46 C ATOM 0 H ALA A 56 9.192 -1.862 2.563 1.00 0.85 H new ATOM 0 HA ALA A 56 11.939 -2.394 3.335 1.00 0.97 H new ATOM 0 HB1 ALA A 56 11.966 -3.589 1.165 1.00 1.46 H new ATOM 0 HB2 ALA A 56 10.593 -4.097 2.177 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.331 -2.978 0.818 1.00 1.46 H new ATOM 448 N ASP A 57 13.163 -1.178 1.348 1.00 1.01 N ATOM 449 CA ASP A 57 13.878 -0.224 0.514 1.00 1.41 C ATOM 450 C ASP A 57 14.032 -0.780 -0.888 1.00 1.54 C ATOM 451 O ASP A 57 14.494 -1.910 -1.064 1.00 1.46 O ATOM 452 CB ASP A 57 15.257 0.094 1.095 1.00 1.80 C ATOM 453 CG ASP A 57 16.056 1.029 0.208 1.00 2.22 C ATOM 454 OD1 ASP A 57 15.880 2.261 0.314 1.00 2.62 O ATOM 455 OD2 ASP A 57 16.873 0.539 -0.601 1.00 2.82 O ATOM 0 H ASP A 57 13.694 -2.018 1.576 1.00 1.01 H new ATOM 0 HA ASP A 57 13.299 0.699 0.482 1.00 1.41 H new ATOM 0 HB2 ASP A 57 15.138 0.545 2.080 1.00 1.80 H new ATOM 0 HB3 ASP A 57 15.812 -0.834 1.234 1.00 1.80 H new