USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 293 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 36 CYS SG : rot 153:sc= -0.838! USER MOD Set 1.2: A 39 CYS SG : rot -62:sc= 1.17 USER MOD Set 1.3: A 44 HIS : no HD1:sc= 1.04 K(o=2.1,f=-8.6!) USER MOD Set 1.4: A 49 CYS SG : rot 77:sc= 0.702 USER MOD Set 2.1: A 15 CYS SG : rot 23:sc= -0.588 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.177 K(o=1.3,f=0.7) USER MOD Set 2.3: A 18 CYS SG : rot -61:sc= 1.23 USER MOD Set 2.4: A 23 HIS : no HD1:sc= 0.495 K(o=1.3,f=-3.9!) USER MOD Set 2.5: A 28 CYS SG : rot 126:sc= 0.374 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0914 USER MOD Single : A 27 ASN : amide:sc= 0.087 K(o=0.087,f=-4.7!) USER MOD Single : A 33 LYS NZ :NH3+ 163:sc= 0.716 (180deg=0.544) USER MOD Single : A 34 LYS NZ :NH3+ -175:sc= 1.23 (180deg=1.16) USER MOD Single : A 38 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0325) USER MOD Single : A 41 LYS NZ :NH3+ -150:sc= 0.97 (180deg=0.466) USER MOD Single : A 45 GLN : amide:sc= -0.352 K(o=-0.35,f=-2.8!) USER MOD Single : A 46 MET CE :methyl -161:sc= -0.0731 (180deg=-0.449) USER MOD Single : A 47 LYS NZ :NH3+ -170:sc= -0.0118 (180deg=-0.161) USER MOD Single : A 50 THR OG1 : rot -46:sc= 0.294 USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 13 -10.149 -8.769 -2.782 1.00 0.00 N ATOM 18 CA VAL A 13 -9.157 -7.750 -2.469 1.00 0.00 C ATOM 19 C VAL A 13 -9.316 -7.264 -1.034 1.00 0.00 C ATOM 20 O VAL A 13 -10.350 -7.483 -0.411 1.00 0.00 O ATOM 21 CB VAL A 13 -9.321 -6.537 -3.403 1.00 0.00 C ATOM 22 CG1 VAL A 13 -8.973 -6.881 -4.848 1.00 0.00 C ATOM 23 CG2 VAL A 13 -10.724 -5.913 -3.357 1.00 0.00 C ATOM 0 HA VAL A 13 -8.173 -8.199 -2.602 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.616 -5.797 -3.024 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.102 -5.998 -5.474 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.937 -7.216 -4.903 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -9.631 -7.675 -5.201 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.767 -5.064 -4.039 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.463 -6.657 -3.656 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.939 -5.575 -2.343 1.00 0.00 H new ATOM 33 N LYS A 14 -8.271 -6.591 -0.541 1.00 0.00 N ATOM 34 CA LYS A 14 -8.206 -5.911 0.741 1.00 0.00 C ATOM 35 C LYS A 14 -7.397 -4.644 0.501 1.00 0.00 C ATOM 36 O LYS A 14 -6.186 -4.698 0.294 1.00 0.00 O ATOM 37 CB LYS A 14 -7.682 -6.766 1.908 1.00 0.00 C ATOM 38 CG LYS A 14 -7.325 -8.215 1.555 1.00 0.00 C ATOM 39 CD LYS A 14 -6.873 -9.007 2.790 1.00 0.00 C ATOM 40 CE LYS A 14 -7.996 -9.158 3.828 1.00 0.00 C ATOM 41 NZ LYS A 14 -7.620 -10.088 4.906 1.00 0.00 N ATOM 0 H LYS A 14 -7.399 -6.506 -1.064 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.214 -5.678 1.084 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.797 -6.282 2.321 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.436 -6.777 2.695 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.190 -8.704 1.106 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.531 -8.222 0.808 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.532 -9.995 2.481 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.021 -8.505 3.249 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.231 -8.183 4.254 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.900 -9.517 3.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.402 -10.164 5.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.420 -11.025 4.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.772 -9.732 5.391 1.00 0.00 H new ATOM 55 N CYS A 15 -8.111 -3.517 0.463 1.00 0.00 N ATOM 56 CA CYS A 15 -7.609 -2.193 0.148 1.00 0.00 C ATOM 57 C CYS A 15 -6.326 -1.858 0.916 1.00 0.00 C ATOM 58 O CYS A 15 -6.305 -1.954 2.137 1.00 0.00 O ATOM 59 CB CYS A 15 -8.732 -1.222 0.502 1.00 0.00 C ATOM 60 SG CYS A 15 -8.279 0.510 0.450 1.00 0.00 S ATOM 0 H CYS A 15 -9.111 -3.512 0.664 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.338 -2.129 -0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.563 -1.385 -0.184 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.094 -1.458 1.503 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.248 0.666 -0.326 1.00 0.00 H new ATOM 65 N PHE A 16 -5.265 -1.433 0.217 1.00 0.00 N ATOM 66 CA PHE A 16 -4.021 -1.006 0.848 1.00 0.00 C ATOM 67 C PHE A 16 -4.252 0.204 1.758 1.00 0.00 C ATOM 68 O PHE A 16 -3.774 0.238 2.890 1.00 0.00 O ATOM 69 CB PHE A 16 -2.993 -0.645 -0.227 1.00 0.00 C ATOM 70 CG PHE A 16 -2.564 -1.775 -1.141 1.00 0.00 C ATOM 71 CD1 PHE A 16 -1.720 -2.792 -0.658 1.00 0.00 C ATOM 72 CD2 PHE A 16 -2.955 -1.777 -2.492 1.00 0.00 C ATOM 73 CE1 PHE A 16 -1.200 -3.754 -1.542 1.00 0.00 C ATOM 74 CE2 PHE A 16 -2.381 -2.696 -3.383 1.00 0.00 C ATOM 75 CZ PHE A 16 -1.508 -3.688 -2.912 1.00 0.00 C ATOM 0 H PHE A 16 -5.251 -1.378 -0.801 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.648 -1.830 1.456 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.405 0.156 -0.841 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.106 -0.246 0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.471 -2.834 0.392 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.695 -1.073 -2.843 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.564 -4.543 -1.169 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.612 -2.640 -4.436 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.074 -4.399 -3.600 1.00 0.00 H new ATOM 85 N ASN A 17 -4.981 1.199 1.240 1.00 0.00 N ATOM 86 CA ASN A 17 -5.238 2.483 1.878 1.00 0.00 C ATOM 87 C ASN A 17 -5.969 2.352 3.228 1.00 0.00 C ATOM 88 O ASN A 17 -5.750 3.187 4.102 1.00 0.00 O ATOM 89 CB ASN A 17 -5.990 3.360 0.857 1.00 0.00 C ATOM 90 CG ASN A 17 -6.322 4.788 1.301 1.00 0.00 C ATOM 91 OD1 ASN A 17 -5.954 5.237 2.380 1.00 0.00 O ATOM 92 ND2 ASN A 17 -7.029 5.530 0.449 1.00 0.00 N ATOM 0 H ASN A 17 -5.425 1.122 0.325 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.295 2.960 2.147 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.392 3.415 -0.052 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.922 2.858 0.596 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.273 6.490 0.690 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.326 5.137 -0.444 1.00 0.00 H new ATOM 99 N CYS A 18 -6.822 1.332 3.427 1.00 0.00 N ATOM 100 CA CYS A 18 -7.630 1.230 4.647 1.00 0.00 C ATOM 101 C CYS A 18 -7.818 -0.196 5.188 1.00 0.00 C ATOM 102 O CYS A 18 -8.059 -0.350 6.383 1.00 0.00 O ATOM 103 CB CYS A 18 -8.980 1.920 4.420 1.00 0.00 C ATOM 104 SG CYS A 18 -10.238 0.917 3.586 1.00 0.00 S ATOM 0 H CYS A 18 -6.967 0.573 2.761 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.067 1.739 5.429 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.374 2.236 5.386 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.813 2.823 3.833 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.813 0.582 2.404 1.00 0.00 H new ATOM 109 N GLY A 19 -7.744 -1.227 4.336 1.00 0.00 N ATOM 110 CA GLY A 19 -7.898 -2.630 4.714 1.00 0.00 C ATOM 111 C GLY A 19 -9.208 -3.204 4.187 1.00 0.00 C ATOM 112 O GLY A 19 -9.218 -4.306 3.641 1.00 0.00 O ATOM 0 H GLY A 19 -7.571 -1.100 3.339 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.061 -3.208 4.322 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.869 -2.722 5.800 1.00 0.00 H new ATOM 116 N LYS A 20 -10.307 -2.457 4.355 1.00 0.00 N ATOM 117 CA LYS A 20 -11.650 -2.906 4.008 1.00 0.00 C ATOM 118 C LYS A 20 -11.734 -3.351 2.548 1.00 0.00 C ATOM 119 O LYS A 20 -11.215 -2.689 1.649 1.00 0.00 O ATOM 120 CB LYS A 20 -12.689 -1.826 4.323 1.00 0.00 C ATOM 121 CG LYS A 20 -12.795 -1.587 5.833 1.00 0.00 C ATOM 122 CD LYS A 20 -13.896 -0.567 6.143 1.00 0.00 C ATOM 123 CE LYS A 20 -14.015 -0.363 7.657 1.00 0.00 C ATOM 124 NZ LYS A 20 -15.091 0.587 7.994 1.00 0.00 N ATOM 0 H LYS A 20 -10.282 -1.513 4.741 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.876 -3.776 4.624 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.416 -0.897 3.823 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.660 -2.126 3.930 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.010 -2.527 6.341 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.840 -1.228 6.217 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.670 0.382 5.657 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.847 -0.913 5.739 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.210 -1.321 8.139 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.068 0.005 8.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.143 0.701 9.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.892 1.508 7.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.999 0.223 7.640 1.00 0.00 H new ATOM 138 N GLU A 21 -12.392 -4.493 2.340 1.00 0.00 N ATOM 139 CA GLU A 21 -12.515 -5.181 1.075 1.00 0.00 C ATOM 140 C GLU A 21 -13.563 -4.514 0.183 1.00 0.00 C ATOM 141 O GLU A 21 -13.977 -3.378 0.416 1.00 0.00 O ATOM 142 CB GLU A 21 -12.873 -6.652 1.352 1.00 0.00 C ATOM 143 CG GLU A 21 -11.928 -7.367 2.334 1.00 0.00 C ATOM 144 CD GLU A 21 -12.011 -6.960 3.805 1.00 0.00 C ATOM 145 OE1 GLU A 21 -13.086 -6.465 4.210 1.00 0.00 O ATOM 146 OE2 GLU A 21 -10.990 -7.153 4.499 1.00 0.00 O ATOM 0 H GLU A 21 -12.875 -4.980 3.095 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.568 -5.131 0.538 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.888 -6.697 1.747 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -12.874 -7.196 0.408 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.120 -8.438 2.268 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.904 -7.205 1.996 1.00 0.00 H new ATOM 153 N GLY A 22 -13.977 -5.243 -0.856 1.00 0.00 N ATOM 154 CA GLY A 22 -14.902 -4.796 -1.888 1.00 0.00 C ATOM 155 C GLY A 22 -14.202 -3.875 -2.887 1.00 0.00 C ATOM 156 O GLY A 22 -14.172 -4.152 -4.086 1.00 0.00 O ATOM 0 H GLY A 22 -13.660 -6.201 -1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -15.315 -5.659 -2.410 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -15.740 -4.271 -1.429 1.00 0.00 H new ATOM 160 N HIS A 23 -13.636 -2.780 -2.370 1.00 0.00 N ATOM 161 CA HIS A 23 -12.891 -1.787 -3.113 1.00 0.00 C ATOM 162 C HIS A 23 -11.392 -1.996 -2.926 1.00 0.00 C ATOM 163 O HIS A 23 -10.955 -2.779 -2.082 1.00 0.00 O ATOM 164 CB HIS A 23 -13.295 -0.391 -2.631 1.00 0.00 C ATOM 165 CG HIS A 23 -13.077 -0.146 -1.163 1.00 0.00 C ATOM 166 ND1 HIS A 23 -14.007 -0.436 -0.177 1.00 0.00 N ATOM 167 CD2 HIS A 23 -11.991 0.358 -0.498 1.00 0.00 C ATOM 168 CE1 HIS A 23 -13.445 -0.113 1.002 1.00 0.00 C ATOM 169 NE2 HIS A 23 -12.212 0.390 0.874 1.00 0.00 N ATOM 0 H HIS A 23 -13.694 -2.562 -1.375 1.00 0.00 H new ATOM 0 HA HIS A 23 -13.119 -1.886 -4.174 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.732 0.351 -3.197 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -14.349 -0.233 -2.859 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -11.081 0.688 -0.977 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.938 -0.246 1.953 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -11.584 0.718 1.608 1.00 0.00 H new ATOM 177 N THR A 24 -10.620 -1.246 -3.714 1.00 0.00 N ATOM 178 CA THR A 24 -9.169 -1.186 -3.652 1.00 0.00 C ATOM 179 C THR A 24 -8.749 0.246 -3.314 1.00 0.00 C ATOM 180 O THR A 24 -9.593 1.110 -3.075 1.00 0.00 O ATOM 181 CB THR A 24 -8.579 -1.654 -4.987 1.00 0.00 C ATOM 182 OG1 THR A 24 -9.101 -0.899 -6.058 1.00 0.00 O ATOM 183 CG2 THR A 24 -8.923 -3.120 -5.190 1.00 0.00 C ATOM 0 H THR A 24 -11.009 -0.643 -4.439 1.00 0.00 H new ATOM 0 HA THR A 24 -8.788 -1.848 -2.874 1.00 0.00 H new ATOM 0 HB THR A 24 -7.498 -1.517 -4.963 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.710 -1.213 -6.900 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.508 -3.463 -6.138 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.502 -3.709 -4.375 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.006 -3.241 -5.203 1.00 0.00 H new ATOM 191 N ALA A 25 -7.436 0.493 -3.301 1.00 0.00 N ATOM 192 CA ALA A 25 -6.839 1.788 -3.013 1.00 0.00 C ATOM 193 C ALA A 25 -7.445 2.923 -3.846 1.00 0.00 C ATOM 194 O ALA A 25 -7.667 4.008 -3.313 1.00 0.00 O ATOM 195 CB ALA A 25 -5.330 1.689 -3.244 1.00 0.00 C ATOM 0 H ALA A 25 -6.743 -0.229 -3.497 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.050 2.038 -1.973 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.866 2.652 -3.033 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.910 0.931 -2.583 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.138 1.413 -4.281 1.00 0.00 H new ATOM 201 N ARG A 26 -7.716 2.683 -5.137 1.00 0.00 N ATOM 202 CA ARG A 26 -8.216 3.709 -6.042 1.00 0.00 C ATOM 203 C ARG A 26 -9.613 4.188 -5.640 1.00 0.00 C ATOM 204 O ARG A 26 -9.854 5.391 -5.585 1.00 0.00 O ATOM 205 CB ARG A 26 -8.158 3.218 -7.495 1.00 0.00 C ATOM 206 CG ARG A 26 -9.196 2.153 -7.849 1.00 0.00 C ATOM 207 CD ARG A 26 -9.054 1.655 -9.289 1.00 0.00 C ATOM 208 NE ARG A 26 -9.120 2.739 -10.282 1.00 0.00 N ATOM 209 CZ ARG A 26 -10.198 3.487 -10.585 1.00 0.00 C ATOM 210 NH1 ARG A 26 -11.374 3.305 -9.969 1.00 0.00 N ATOM 211 NH2 ARG A 26 -10.102 4.440 -11.521 1.00 0.00 N ATOM 0 H ARG A 26 -7.592 1.771 -5.576 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.565 4.580 -5.965 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.292 4.072 -8.159 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.164 2.816 -7.689 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.096 1.311 -7.165 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.196 2.563 -7.706 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.104 1.131 -9.394 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.842 0.931 -9.497 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.262 2.945 -10.793 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.468 2.586 -9.252 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.175 3.885 -10.217 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.215 4.596 -12.001 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.915 5.009 -11.754 1.00 0.00 H new ATOM 225 N ASN A 27 -10.521 3.249 -5.338 1.00 0.00 N ATOM 226 CA ASN A 27 -11.875 3.565 -4.906 1.00 0.00 C ATOM 227 C ASN A 27 -11.888 4.093 -3.471 1.00 0.00 C ATOM 228 O ASN A 27 -12.869 4.702 -3.051 1.00 0.00 O ATOM 229 CB ASN A 27 -12.805 2.350 -5.059 1.00 0.00 C ATOM 230 CG ASN A 27 -13.361 2.214 -6.475 1.00 0.00 C ATOM 231 OD1 ASN A 27 -12.638 2.362 -7.457 1.00 0.00 O ATOM 232 ND2 ASN A 27 -14.661 1.940 -6.586 1.00 0.00 N ATOM 0 H ASN A 27 -10.329 2.249 -5.389 1.00 0.00 H new ATOM 0 HA ASN A 27 -12.253 4.356 -5.554 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -12.259 1.443 -4.798 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -13.632 2.438 -4.354 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -15.086 1.847 -7.509 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -15.231 1.824 -5.748 1.00 0.00 H new ATOM 239 N CYS A 28 -10.812 3.861 -2.709 1.00 0.00 N ATOM 240 CA CYS A 28 -10.711 4.326 -1.341 1.00 0.00 C ATOM 241 C CYS A 28 -10.330 5.802 -1.305 1.00 0.00 C ATOM 242 O CYS A 28 -9.150 6.138 -1.393 1.00 0.00 O ATOM 243 CB CYS A 28 -9.685 3.493 -0.586 1.00 0.00 C ATOM 244 SG CYS A 28 -9.865 3.627 1.204 1.00 0.00 S ATOM 0 H CYS A 28 -9.994 3.345 -3.033 1.00 0.00 H new ATOM 0 HA CYS A 28 -11.682 4.213 -0.858 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.783 2.448 -0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.682 3.812 -0.872 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.975 2.439 1.719 1.00 0.00 H new ATOM 249 N ARG A 29 -11.319 6.685 -1.136 1.00 0.00 N ATOM 250 CA ARG A 29 -11.073 8.111 -0.984 1.00 0.00 C ATOM 251 C ARG A 29 -10.794 8.423 0.491 1.00 0.00 C ATOM 252 O ARG A 29 -11.513 9.202 1.113 1.00 0.00 O ATOM 253 CB ARG A 29 -12.244 8.918 -1.565 1.00 0.00 C ATOM 254 CG ARG A 29 -12.640 8.410 -2.960 1.00 0.00 C ATOM 255 CD ARG A 29 -13.393 9.484 -3.750 1.00 0.00 C ATOM 256 NE ARG A 29 -12.458 10.470 -4.306 1.00 0.00 N ATOM 257 CZ ARG A 29 -12.777 11.685 -4.776 1.00 0.00 C ATOM 258 NH1 ARG A 29 -14.044 12.123 -4.760 1.00 0.00 N ATOM 259 NH2 ARG A 29 -11.807 12.464 -5.269 1.00 0.00 N ATOM 0 H ARG A 29 -12.305 6.427 -1.102 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.189 8.407 -1.549 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -13.101 8.851 -0.895 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -11.968 9.971 -1.625 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -11.746 8.112 -3.508 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.265 7.522 -2.862 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -13.961 9.019 -4.556 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -14.112 9.983 -3.101 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.473 10.206 -4.338 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.784 11.529 -4.386 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.268 13.050 -5.122 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.843 12.131 -5.283 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.032 13.391 -5.631 1.00 0.00 H new ATOM 273 N ALA A 30 -9.743 7.795 1.037 1.00 0.00 N ATOM 274 CA ALA A 30 -9.283 7.950 2.415 1.00 0.00 C ATOM 275 C ALA A 30 -7.823 8.422 2.418 1.00 0.00 C ATOM 276 O ALA A 30 -7.155 8.304 1.390 1.00 0.00 O ATOM 277 CB ALA A 30 -9.434 6.619 3.160 1.00 0.00 C ATOM 0 H ALA A 30 -9.170 7.140 0.505 1.00 0.00 H new ATOM 0 HA ALA A 30 -9.888 8.699 2.926 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -9.090 6.736 4.188 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -10.482 6.319 3.160 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -8.837 5.854 2.663 1.00 0.00 H new ATOM 283 N PRO A 31 -7.313 8.951 3.547 1.00 0.00 N ATOM 284 CA PRO A 31 -5.931 9.394 3.689 1.00 0.00 C ATOM 285 C PRO A 31 -4.941 8.254 3.420 1.00 0.00 C ATOM 286 O PRO A 31 -4.729 7.396 4.275 1.00 0.00 O ATOM 287 CB PRO A 31 -5.809 9.943 5.119 1.00 0.00 C ATOM 288 CG PRO A 31 -7.242 10.337 5.466 1.00 0.00 C ATOM 289 CD PRO A 31 -8.057 9.257 4.759 1.00 0.00 C ATOM 0 HA PRO A 31 -5.683 10.162 2.957 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.420 9.192 5.807 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -5.134 10.798 5.166 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.414 10.337 6.542 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.488 11.335 5.104 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.168 8.373 5.387 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -9.061 9.611 4.526 1.00 0.00 H new ATOM 297 N ARG A 32 -4.347 8.247 2.221 1.00 0.00 N ATOM 298 CA ARG A 32 -3.434 7.203 1.775 1.00 0.00 C ATOM 299 C ARG A 32 -1.981 7.544 2.101 1.00 0.00 C ATOM 300 O ARG A 32 -1.667 8.614 2.620 1.00 0.00 O ATOM 301 CB ARG A 32 -3.658 6.909 0.281 1.00 0.00 C ATOM 302 CG ARG A 32 -3.257 8.055 -0.653 1.00 0.00 C ATOM 303 CD ARG A 32 -3.736 7.760 -2.081 1.00 0.00 C ATOM 304 NE ARG A 32 -3.656 8.950 -2.939 1.00 0.00 N ATOM 305 CZ ARG A 32 -4.505 9.993 -2.891 1.00 0.00 C ATOM 306 NH1 ARG A 32 -5.538 9.999 -2.035 1.00 0.00 N ATOM 307 NH2 ARG A 32 -4.326 11.045 -3.701 1.00 0.00 N ATOM 0 H ARG A 32 -4.493 8.980 1.527 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.653 6.288 2.326 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.091 6.019 0.009 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.711 6.678 0.122 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.691 8.991 -0.301 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.174 8.182 -0.643 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.131 6.961 -2.510 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.765 7.401 -2.053 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.900 8.988 -3.623 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.687 9.207 -1.410 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.174 10.796 -2.009 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.545 11.057 -4.356 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.971 11.834 -3.662 1.00 0.00 H new ATOM 321 N LYS A 33 -1.098 6.603 1.766 1.00 0.00 N ATOM 322 CA LYS A 33 0.335 6.656 1.950 1.00 0.00 C ATOM 323 C LYS A 33 0.921 7.292 0.688 1.00 0.00 C ATOM 324 O LYS A 33 0.371 7.140 -0.401 1.00 0.00 O ATOM 325 CB LYS A 33 0.782 5.194 2.141 1.00 0.00 C ATOM 326 CG LYS A 33 2.259 4.854 1.918 1.00 0.00 C ATOM 327 CD LYS A 33 3.152 4.885 3.164 1.00 0.00 C ATOM 328 CE LYS A 33 3.289 6.275 3.780 1.00 0.00 C ATOM 329 NZ LYS A 33 4.307 6.287 4.847 1.00 0.00 N ATOM 0 H LYS A 33 -1.394 5.729 1.331 1.00 0.00 H new ATOM 0 HA LYS A 33 0.664 7.245 2.806 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.521 4.896 3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.192 4.574 1.466 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.320 3.859 1.477 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.666 5.552 1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.744 4.204 3.911 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.142 4.514 2.901 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.561 6.993 3.006 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.329 6.592 4.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.588 7.268 5.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.913 5.856 5.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.139 5.745 4.539 1.00 0.00 H new ATOM 343 N LYS A 34 2.054 7.981 0.836 1.00 0.00 N ATOM 344 CA LYS A 34 2.798 8.565 -0.270 1.00 0.00 C ATOM 345 C LYS A 34 3.797 7.522 -0.778 1.00 0.00 C ATOM 346 O LYS A 34 3.810 7.203 -1.964 1.00 0.00 O ATOM 347 CB LYS A 34 3.525 9.819 0.236 1.00 0.00 C ATOM 348 CG LYS A 34 4.209 10.603 -0.894 1.00 0.00 C ATOM 349 CD LYS A 34 5.410 11.407 -0.379 1.00 0.00 C ATOM 350 CE LYS A 34 5.042 12.385 0.744 1.00 0.00 C ATOM 351 NZ LYS A 34 6.238 13.072 1.263 1.00 0.00 N ATOM 0 H LYS A 34 2.484 8.149 1.746 1.00 0.00 H new ATOM 0 HA LYS A 34 2.135 8.851 -1.087 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.811 10.468 0.743 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.272 9.528 0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.539 9.911 -1.669 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.489 11.279 -1.356 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.173 10.718 -0.017 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.850 11.963 -1.207 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.330 13.121 0.371 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.549 11.846 1.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.973 13.663 2.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.941 12.367 1.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.645 13.672 0.517 1.00 0.00 H new ATOM 365 N GLY A 35 4.625 7.002 0.135 1.00 0.00 N ATOM 366 CA GLY A 35 5.699 6.068 -0.146 1.00 0.00 C ATOM 367 C GLY A 35 5.239 4.612 -0.197 1.00 0.00 C ATOM 368 O GLY A 35 4.096 4.314 -0.539 1.00 0.00 O ATOM 0 H GLY A 35 4.555 7.235 1.126 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.158 6.330 -1.099 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.470 6.171 0.618 1.00 0.00 H new ATOM 372 N CYS A 36 6.155 3.705 0.163 1.00 0.00 N ATOM 373 CA CYS A 36 5.942 2.268 0.159 1.00 0.00 C ATOM 374 C CYS A 36 4.794 1.887 1.083 1.00 0.00 C ATOM 375 O CYS A 36 4.835 2.216 2.263 1.00 0.00 O ATOM 376 CB CYS A 36 7.205 1.544 0.630 1.00 0.00 C ATOM 377 SG CYS A 36 7.197 -0.204 0.220 1.00 0.00 S ATOM 0 H CYS A 36 7.091 3.967 0.473 1.00 0.00 H new ATOM 0 HA CYS A 36 5.700 1.972 -0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.078 2.015 0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.303 1.659 1.709 1.00 0.00 H new ATOM 0 HG CYS A 36 8.420 -0.626 0.095 1.00 0.00 H new ATOM 382 N TRP A 37 3.790 1.166 0.580 1.00 0.00 N ATOM 383 CA TRP A 37 2.684 0.689 1.376 1.00 0.00 C ATOM 384 C TRP A 37 3.154 -0.318 2.425 1.00 0.00 C ATOM 385 O TRP A 37 2.736 -0.252 3.579 1.00 0.00 O ATOM 386 CB TRP A 37 1.680 0.061 0.402 1.00 0.00 C ATOM 387 CG TRP A 37 0.618 0.939 -0.181 1.00 0.00 C ATOM 388 CD1 TRP A 37 0.095 2.025 0.415 1.00 0.00 C ATOM 389 CD2 TRP A 37 -0.056 0.842 -1.472 1.00 0.00 C ATOM 390 NE1 TRP A 37 -0.819 2.639 -0.412 1.00 0.00 N ATOM 391 CE2 TRP A 37 -0.956 1.943 -1.595 1.00 0.00 C ATOM 392 CE3 TRP A 37 0.010 -0.054 -2.560 1.00 0.00 C ATOM 393 CZ2 TRP A 37 -1.739 2.151 -2.739 1.00 0.00 C ATOM 394 CZ3 TRP A 37 -0.763 0.151 -3.717 1.00 0.00 C ATOM 395 CH2 TRP A 37 -1.635 1.249 -3.811 1.00 0.00 C ATOM 0 H TRP A 37 3.732 0.900 -0.403 1.00 0.00 H new ATOM 0 HA TRP A 37 2.221 1.506 1.929 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.244 -0.373 -0.424 1.00 0.00 H new ATOM 0 HB3 TRP A 37 1.186 -0.762 0.918 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.356 2.368 1.405 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -1.326 3.493 -0.181 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.665 -0.911 -2.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -2.413 2.993 -2.795 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.686 -0.542 -4.541 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -2.223 1.399 -4.704 1.00 0.00 H new ATOM 406 N LYS A 38 4.017 -1.249 2.014 1.00 0.00 N ATOM 407 CA LYS A 38 4.483 -2.344 2.847 1.00 0.00 C ATOM 408 C LYS A 38 5.473 -1.844 3.902 1.00 0.00 C ATOM 409 O LYS A 38 5.108 -1.730 5.070 1.00 0.00 O ATOM 410 CB LYS A 38 5.039 -3.443 1.933 1.00 0.00 C ATOM 411 CG LYS A 38 5.730 -4.606 2.657 1.00 0.00 C ATOM 412 CD LYS A 38 4.838 -5.249 3.729 1.00 0.00 C ATOM 413 CE LYS A 38 5.499 -6.492 4.336 1.00 0.00 C ATOM 414 NZ LYS A 38 5.510 -7.632 3.401 1.00 0.00 N ATOM 0 H LYS A 38 4.415 -1.258 1.075 1.00 0.00 H new ATOM 0 HA LYS A 38 3.663 -2.778 3.419 1.00 0.00 H new ATOM 0 HB2 LYS A 38 4.221 -3.843 1.334 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.750 -2.993 1.241 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.018 -5.363 1.928 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.648 -4.246 3.122 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.632 -4.524 4.516 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.879 -5.523 3.290 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.522 -6.252 4.625 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.969 -6.776 5.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.857 -8.481 3.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.546 -7.804 3.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.135 -7.417 2.598 1.00 0.00 H new ATOM 428 N CYS A 39 6.722 -1.568 3.505 1.00 0.00 N ATOM 429 CA CYS A 39 7.750 -1.144 4.468 1.00 0.00 C ATOM 430 C CYS A 39 7.417 0.231 5.069 1.00 0.00 C ATOM 431 O CYS A 39 7.611 0.403 6.270 1.00 0.00 O ATOM 432 CB CYS A 39 9.189 -1.200 3.923 1.00 0.00 C ATOM 433 SG CYS A 39 9.594 0.107 2.764 1.00 0.00 S ATOM 0 H CYS A 39 7.043 -1.629 2.539 1.00 0.00 H new ATOM 0 HA CYS A 39 7.725 -1.883 5.269 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.884 -1.154 4.761 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.342 -2.162 3.435 1.00 0.00 H new ATOM 0 HG CYS A 39 8.825 0.014 1.720 1.00 0.00 H new ATOM 438 N GLY A 40 6.920 1.196 4.269 1.00 0.00 N ATOM 439 CA GLY A 40 6.475 2.491 4.793 1.00 0.00 C ATOM 440 C GLY A 40 7.303 3.681 4.302 1.00 0.00 C ATOM 441 O GLY A 40 6.826 4.815 4.350 1.00 0.00 O ATOM 0 H GLY A 40 6.819 1.097 3.259 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.433 2.646 4.512 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.510 2.462 5.882 1.00 0.00 H new ATOM 445 N LYS A 41 8.539 3.431 3.857 1.00 0.00 N ATOM 446 CA LYS A 41 9.498 4.457 3.467 1.00 0.00 C ATOM 447 C LYS A 41 9.214 4.966 2.059 1.00 0.00 C ATOM 448 O LYS A 41 8.779 4.205 1.200 1.00 0.00 O ATOM 449 CB LYS A 41 10.908 3.868 3.546 1.00 0.00 C ATOM 450 CG LYS A 41 11.328 3.582 4.994 1.00 0.00 C ATOM 451 CD LYS A 41 12.148 2.294 5.025 1.00 0.00 C ATOM 452 CE LYS A 41 12.609 1.892 6.424 1.00 0.00 C ATOM 453 NZ LYS A 41 13.368 0.629 6.363 1.00 0.00 N ATOM 0 H LYS A 41 8.904 2.484 3.757 1.00 0.00 H new ATOM 0 HA LYS A 41 9.411 5.305 4.146 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.949 2.945 2.967 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.617 4.561 3.092 1.00 0.00 H new ATOM 0 HG2 LYS A 41 11.915 4.412 5.387 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.448 3.484 5.630 1.00 0.00 H new ATOM 0 HD2 LYS A 41 11.553 1.485 4.602 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.022 2.415 4.385 1.00 0.00 H new ATOM 0 HE2 LYS A 41 13.231 2.679 6.851 1.00 0.00 H new ATOM 0 HE3 LYS A 41 11.747 1.776 7.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 13.245 0.107 7.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.018 0.052 5.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 14.377 0.837 6.220 1.00 0.00 H new ATOM 467 N GLU A 42 9.462 6.260 1.839 1.00 0.00 N ATOM 468 CA GLU A 42 9.165 6.952 0.593 1.00 0.00 C ATOM 469 C GLU A 42 10.357 7.002 -0.350 1.00 0.00 C ATOM 470 O GLU A 42 11.425 6.460 -0.065 1.00 0.00 O ATOM 471 CB GLU A 42 8.496 8.323 0.826 1.00 0.00 C ATOM 472 CG GLU A 42 8.251 8.687 2.296 1.00 0.00 C ATOM 473 CD GLU A 42 7.431 9.968 2.412 1.00 0.00 C ATOM 474 OE1 GLU A 42 7.998 11.042 2.114 1.00 0.00 O ATOM 475 OE2 GLU A 42 6.240 9.854 2.773 1.00 0.00 O ATOM 0 H GLU A 42 9.885 6.865 2.543 1.00 0.00 H new ATOM 0 HA GLU A 42 8.419 6.352 0.072 1.00 0.00 H new ATOM 0 HB2 GLU A 42 9.120 9.095 0.376 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.541 8.338 0.300 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.729 7.870 2.795 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.205 8.814 2.807 1.00 0.00 H new ATOM 482 N GLY A 43 10.122 7.614 -1.514 1.00 0.00 N ATOM 483 CA GLY A 43 11.072 7.671 -2.612 1.00 0.00 C ATOM 484 C GLY A 43 10.815 6.486 -3.544 1.00 0.00 C ATOM 485 O GLY A 43 10.868 6.632 -4.763 1.00 0.00 O ATOM 0 H GLY A 43 9.244 8.092 -1.717 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.965 8.610 -3.156 1.00 0.00 H new ATOM 0 HA3 GLY A 43 12.093 7.638 -2.231 1.00 0.00 H new ATOM 489 N HIS A 44 10.510 5.325 -2.948 1.00 0.00 N ATOM 490 CA HIS A 44 10.126 4.093 -3.614 1.00 0.00 C ATOM 491 C HIS A 44 8.717 3.678 -3.175 1.00 0.00 C ATOM 492 O HIS A 44 8.312 3.941 -2.042 1.00 0.00 O ATOM 493 CB HIS A 44 11.147 3.002 -3.258 1.00 0.00 C ATOM 494 CG HIS A 44 11.162 2.615 -1.797 1.00 0.00 C ATOM 495 ND1 HIS A 44 12.117 3.072 -0.899 1.00 0.00 N ATOM 496 CD2 HIS A 44 10.341 1.796 -1.061 1.00 0.00 C ATOM 497 CE1 HIS A 44 11.857 2.497 0.290 1.00 0.00 C ATOM 498 NE2 HIS A 44 10.781 1.708 0.255 1.00 0.00 N ATOM 0 H HIS A 44 10.528 5.225 -1.933 1.00 0.00 H new ATOM 0 HA HIS A 44 10.115 4.240 -4.694 1.00 0.00 H new ATOM 0 HB2 HIS A 44 10.935 2.115 -3.854 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.142 3.346 -3.541 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.471 1.289 -1.452 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.454 2.657 1.176 1.00 0.00 H new ATOM 0 HE2 HIS A 44 10.375 1.166 1.018 1.00 0.00 H new ATOM 506 N GLN A 45 7.982 3.021 -4.079 1.00 0.00 N ATOM 507 CA GLN A 45 6.671 2.435 -3.830 1.00 0.00 C ATOM 508 C GLN A 45 6.873 0.967 -3.444 1.00 0.00 C ATOM 509 O GLN A 45 7.991 0.468 -3.459 1.00 0.00 O ATOM 510 CB GLN A 45 5.796 2.559 -5.089 1.00 0.00 C ATOM 511 CG GLN A 45 5.517 4.007 -5.522 1.00 0.00 C ATOM 512 CD GLN A 45 4.510 4.719 -4.615 1.00 0.00 C ATOM 513 OE1 GLN A 45 4.689 4.779 -3.403 1.00 0.00 O ATOM 514 NE2 GLN A 45 3.442 5.266 -5.196 1.00 0.00 N ATOM 0 H GLN A 45 8.300 2.881 -5.038 1.00 0.00 H new ATOM 0 HA GLN A 45 6.163 2.958 -3.020 1.00 0.00 H new ATOM 0 HB2 GLN A 45 6.284 2.034 -5.910 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.846 2.056 -4.909 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.453 4.566 -5.526 1.00 0.00 H new ATOM 0 HG3 GLN A 45 5.141 4.008 -6.545 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.321 5.199 -6.207 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.746 5.751 -4.630 1.00 0.00 H new ATOM 523 N MET A 46 5.797 0.263 -3.088 1.00 0.00 N ATOM 524 CA MET A 46 5.841 -1.143 -2.698 1.00 0.00 C ATOM 525 C MET A 46 6.326 -2.043 -3.827 1.00 0.00 C ATOM 526 O MET A 46 7.105 -2.968 -3.593 1.00 0.00 O ATOM 527 CB MET A 46 4.499 -1.511 -2.066 1.00 0.00 C ATOM 528 CG MET A 46 4.386 -2.992 -1.704 1.00 0.00 C ATOM 529 SD MET A 46 3.915 -4.118 -3.048 1.00 0.00 S ATOM 530 CE MET A 46 2.241 -3.528 -3.412 1.00 0.00 C ATOM 0 H MET A 46 4.858 0.661 -3.063 1.00 0.00 H new ATOM 0 HA MET A 46 6.599 -1.312 -1.933 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.353 -0.912 -1.167 1.00 0.00 H new ATOM 0 HB3 MET A 46 3.697 -1.251 -2.756 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.345 -3.320 -1.304 1.00 0.00 H new ATOM 0 HG3 MET A 46 3.655 -3.093 -0.902 1.00 0.00 H new ATOM 0 HE1 MET A 46 1.694 -4.298 -3.956 1.00 0.00 H new ATOM 0 HE2 MET A 46 1.723 -3.305 -2.479 1.00 0.00 H new ATOM 0 HE3 MET A 46 2.298 -2.625 -4.020 1.00 0.00 H new ATOM 540 N LYS A 47 5.892 -1.735 -5.045 1.00 0.00 N ATOM 541 CA LYS A 47 6.333 -2.398 -6.262 1.00 0.00 C ATOM 542 C LYS A 47 7.844 -2.208 -6.467 1.00 0.00 C ATOM 543 O LYS A 47 8.540 -3.152 -6.836 1.00 0.00 O ATOM 544 CB LYS A 47 5.554 -1.831 -7.454 1.00 0.00 C ATOM 545 CG LYS A 47 4.027 -1.876 -7.272 1.00 0.00 C ATOM 546 CD LYS A 47 3.465 -3.281 -6.993 1.00 0.00 C ATOM 547 CE LYS A 47 3.640 -4.261 -8.161 1.00 0.00 C ATOM 548 NZ LYS A 47 3.005 -3.767 -9.395 1.00 0.00 N ATOM 0 H LYS A 47 5.207 -0.999 -5.215 1.00 0.00 H new ATOM 0 HA LYS A 47 6.139 -3.467 -6.178 1.00 0.00 H new ATOM 0 HB2 LYS A 47 5.861 -0.798 -7.619 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.821 -2.390 -8.351 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.751 -1.217 -6.449 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.554 -1.480 -8.170 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.957 -3.690 -6.111 1.00 0.00 H new ATOM 0 HD3 LYS A 47 2.404 -3.198 -6.757 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.703 -4.425 -8.341 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.209 -5.226 -7.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.997 -4.524 -10.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.028 -3.474 -9.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.541 -2.954 -9.760 1.00 0.00 H new ATOM 562 N ASP A 48 8.340 -0.988 -6.229 1.00 0.00 N ATOM 563 CA ASP A 48 9.729 -0.593 -6.436 1.00 0.00 C ATOM 564 C ASP A 48 10.665 -1.211 -5.397 1.00 0.00 C ATOM 565 O ASP A 48 11.747 -1.689 -5.730 1.00 0.00 O ATOM 566 CB ASP A 48 9.835 0.929 -6.279 1.00 0.00 C ATOM 567 CG ASP A 48 9.011 1.732 -7.276 1.00 0.00 C ATOM 568 OD1 ASP A 48 8.771 1.217 -8.389 1.00 0.00 O ATOM 569 OD2 ASP A 48 8.629 2.859 -6.893 1.00 0.00 O ATOM 0 H ASP A 48 7.762 -0.226 -5.875 1.00 0.00 H new ATOM 0 HA ASP A 48 10.020 -0.934 -7.429 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.523 1.199 -5.270 1.00 0.00 H new ATOM 0 HB3 ASP A 48 10.881 1.218 -6.377 1.00 0.00 H new ATOM 574 N CYS A 49 10.234 -1.132 -4.135 1.00 0.00 N ATOM 575 CA CYS A 49 10.931 -1.512 -2.922 1.00 0.00 C ATOM 576 C CYS A 49 11.795 -2.766 -3.042 1.00 0.00 C ATOM 577 O CYS A 49 11.384 -3.760 -3.637 1.00 0.00 O ATOM 578 CB CYS A 49 9.915 -1.697 -1.804 1.00 0.00 C ATOM 579 SG CYS A 49 10.686 -1.625 -0.182 1.00 0.00 S ATOM 0 H CYS A 49 9.305 -0.767 -3.928 1.00 0.00 H new ATOM 0 HA CYS A 49 11.626 -0.701 -2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.150 -0.924 -1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.412 -2.656 -1.925 1.00 0.00 H new ATOM 0 HG CYS A 49 10.935 -0.387 0.125 1.00 0.00 H new ATOM 584 N THR A 50 12.980 -2.710 -2.427 1.00 0.00 N ATOM 585 CA THR A 50 13.942 -3.802 -2.379 1.00 0.00 C ATOM 586 C THR A 50 14.569 -3.891 -0.979 1.00 0.00 C ATOM 587 O THR A 50 15.769 -4.112 -0.833 1.00 0.00 O ATOM 588 CB THR A 50 14.949 -3.638 -3.535 1.00 0.00 C ATOM 589 OG1 THR A 50 15.827 -4.743 -3.605 1.00 0.00 O ATOM 590 CG2 THR A 50 15.760 -2.337 -3.460 1.00 0.00 C ATOM 0 H THR A 50 13.301 -1.876 -1.936 1.00 0.00 H new ATOM 0 HA THR A 50 13.458 -4.766 -2.534 1.00 0.00 H new ATOM 0 HB THR A 50 14.347 -3.589 -4.443 1.00 0.00 H new ATOM 0 HG1 THR A 50 16.163 -4.951 -2.708 1.00 0.00 H new ATOM 0 HG21 THR A 50 16.448 -2.288 -4.304 1.00 0.00 H new ATOM 0 HG22 THR A 50 15.083 -1.484 -3.494 1.00 0.00 H new ATOM 0 HG23 THR A 50 16.326 -2.314 -2.529 1.00 0.00 H new ATOM 598 N GLU A 51 13.735 -3.737 0.060 1.00 0.00 N ATOM 599 CA GLU A 51 14.122 -3.894 1.455 1.00 0.00 C ATOM 600 C GLU A 51 14.154 -5.395 1.775 1.00 0.00 C ATOM 601 O GLU A 51 15.087 -6.083 1.368 1.00 0.00 O ATOM 602 CB GLU A 51 13.170 -3.065 2.336 1.00 0.00 C ATOM 603 CG GLU A 51 13.459 -1.570 2.126 1.00 0.00 C ATOM 604 CD GLU A 51 12.763 -0.636 3.094 1.00 0.00 C ATOM 605 OE1 GLU A 51 12.431 -1.071 4.219 1.00 0.00 O ATOM 606 OE2 GLU A 51 12.622 0.535 2.690 1.00 0.00 O ATOM 0 H GLU A 51 12.751 -3.494 -0.058 1.00 0.00 H new ATOM 0 HA GLU A 51 15.121 -3.510 1.660 1.00 0.00 H new ATOM 0 HB2 GLU A 51 12.134 -3.287 2.081 1.00 0.00 H new ATOM 0 HB3 GLU A 51 13.303 -3.329 3.385 1.00 0.00 H new ATOM 0 HG2 GLU A 51 14.535 -1.410 2.202 1.00 0.00 H new ATOM 0 HG3 GLU A 51 13.167 -1.299 1.111 1.00 0.00 H new