USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 406 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 38 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 6 CYS SG : rot -132:sc= 0.259 USER MOD Set 2.2: A 9 CYS SG : rot 158:sc= 0.625 USER MOD Set 2.3: A 24 HIS : no HE2:sc= 0.328 K(o=1.2,f=-0.06) USER MOD Set 2.4: A 30 HIS : no HE2:sc= 0 K(o=1.2,f=0.66) USER MOD Single : A 3 LYS NZ :NH3+ 152:sc=-0.00204 (180deg=-0.178) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 30:sc= -0.094 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0146 USER MOD Single : A 12 TYR OH : rot 150:sc=-0.00163 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -1.09 X(o=-1.1,f=-1.2) USER MOD Single : A 17 SER OG : rot 170:sc= 0.442 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.103) USER MOD Single : A 23 THR OG1 : rot 63:sc= 0.866 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -160:sc= -0.099 (180deg=-0.638) USER MOD Single : A 33 ASN : amide:sc= -0.122 K(o=-0.12,f=-2.2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ -125:sc= -0.0105 (180deg=-0.23) USER MOD Single : A 42 MET CE :methyl -133:sc= -5.48! (180deg=-7.57!) USER MOD Single : A 45 GLN : amide:sc= -1.84 X(o=-1.8,f=-2.2) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 92:sc= 0.0246 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -3.470 10.081 -12.465 1.00 0.00 N ATOM 35 CA LYS A 3 -4.161 9.324 -11.368 1.00 0.00 C ATOM 36 C LYS A 3 -3.150 8.482 -10.570 1.00 0.00 C ATOM 37 O LYS A 3 -2.001 8.359 -10.950 1.00 0.00 O ATOM 38 CB LYS A 3 -5.192 8.426 -12.063 1.00 0.00 C ATOM 39 CG LYS A 3 -6.166 9.292 -12.867 1.00 0.00 C ATOM 40 CD LYS A 3 -7.464 8.519 -13.108 1.00 0.00 C ATOM 41 CE LYS A 3 -8.427 9.382 -13.926 1.00 0.00 C ATOM 42 NZ LYS A 3 -7.953 9.259 -15.331 1.00 0.00 N ATOM 0 HA LYS A 3 -4.638 9.997 -10.655 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.688 7.719 -12.722 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.736 7.839 -11.323 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.376 10.216 -12.328 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.717 9.573 -13.819 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.253 7.589 -13.637 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.921 8.248 -12.156 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.454 9.033 -13.824 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.408 10.419 -13.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.755 9.390 -15.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.232 9.985 -15.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.540 8.316 -15.477 1.00 0.00 H new ATOM 56 N PHE A 4 -3.564 7.910 -9.457 1.00 0.00 N ATOM 57 CA PHE A 4 -2.621 7.088 -8.640 1.00 0.00 C ATOM 58 C PHE A 4 -3.219 5.692 -8.387 1.00 0.00 C ATOM 59 O PHE A 4 -4.408 5.487 -8.547 1.00 0.00 O ATOM 60 CB PHE A 4 -2.461 7.867 -7.329 1.00 0.00 C ATOM 61 CG PHE A 4 -1.548 7.117 -6.387 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.189 6.973 -6.694 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.063 6.563 -5.210 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.655 6.276 -5.821 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.220 5.867 -4.337 1.00 0.00 C ATOM 66 CZ PHE A 4 0.139 5.723 -4.641 1.00 0.00 C ATOM 0 H PHE A 4 -4.511 7.980 -9.085 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.663 6.929 -9.135 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.052 8.857 -7.533 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.435 8.014 -6.863 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.208 7.399 -7.604 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.111 6.673 -4.975 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.703 6.165 -6.057 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.618 5.441 -3.428 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.789 5.186 -3.967 1.00 0.00 H new ATOM 76 N TYR A 5 -2.406 4.728 -8.001 1.00 0.00 N ATOM 77 CA TYR A 5 -2.936 3.354 -7.751 1.00 0.00 C ATOM 78 C TYR A 5 -2.245 2.727 -6.526 1.00 0.00 C ATOM 79 O TYR A 5 -1.033 2.747 -6.421 1.00 0.00 O ATOM 80 CB TYR A 5 -2.595 2.570 -9.024 1.00 0.00 C ATOM 81 CG TYR A 5 -3.061 1.135 -8.895 1.00 0.00 C ATOM 82 CD1 TYR A 5 -2.171 0.087 -9.157 1.00 0.00 C ATOM 83 CD2 TYR A 5 -4.379 0.854 -8.516 1.00 0.00 C ATOM 84 CE1 TYR A 5 -2.599 -1.240 -9.039 1.00 0.00 C ATOM 85 CE2 TYR A 5 -4.806 -0.472 -8.399 1.00 0.00 C ATOM 86 CZ TYR A 5 -3.917 -1.520 -8.660 1.00 0.00 C ATOM 87 OH TYR A 5 -4.339 -2.829 -8.544 1.00 0.00 O ATOM 0 H TYR A 5 -1.403 4.839 -7.851 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.005 3.353 -7.540 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.070 3.038 -9.886 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.519 2.596 -9.199 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.154 0.302 -9.450 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.066 1.662 -8.314 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.912 -2.049 -9.240 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.823 -0.687 -8.107 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.280 -2.846 -8.271 1.00 0.00 H new ATOM 97 N CYS A 6 -3.001 2.157 -5.608 1.00 0.00 N ATOM 98 CA CYS A 6 -2.372 1.520 -4.410 1.00 0.00 C ATOM 99 C CYS A 6 -2.540 -0.007 -4.491 1.00 0.00 C ATOM 100 O CYS A 6 -3.512 -0.551 -4.001 1.00 0.00 O ATOM 101 CB CYS A 6 -3.122 2.086 -3.197 1.00 0.00 C ATOM 102 SG CYS A 6 -2.155 1.772 -1.699 1.00 0.00 S ATOM 0 H CYS A 6 -4.019 2.108 -5.641 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.304 1.727 -4.344 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.284 3.157 -3.322 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.105 1.622 -3.113 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.929 1.278 -0.779 1.00 0.00 H new ATOM 107 N ASP A 7 -1.608 -0.706 -5.118 1.00 0.00 N ATOM 108 CA ASP A 7 -1.740 -2.208 -5.233 1.00 0.00 C ATOM 109 C ASP A 7 -2.015 -2.846 -3.859 1.00 0.00 C ATOM 110 O ASP A 7 -2.770 -3.796 -3.761 1.00 0.00 O ATOM 111 CB ASP A 7 -0.409 -2.729 -5.803 1.00 0.00 C ATOM 112 CG ASP A 7 0.746 -2.305 -4.894 1.00 0.00 C ATOM 113 OD1 ASP A 7 1.027 -1.119 -4.841 1.00 0.00 O ATOM 114 OD2 ASP A 7 1.330 -3.173 -4.266 1.00 0.00 O ATOM 0 H ASP A 7 -0.773 -0.309 -5.549 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.577 -2.468 -5.880 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.439 -3.815 -5.886 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.255 -2.337 -6.808 1.00 0.00 H new ATOM 119 N TYR A 8 -1.427 -2.332 -2.796 1.00 0.00 N ATOM 120 CA TYR A 8 -1.696 -2.934 -1.439 1.00 0.00 C ATOM 121 C TYR A 8 -3.192 -2.808 -1.090 1.00 0.00 C ATOM 122 O TYR A 8 -3.735 -3.646 -0.394 1.00 0.00 O ATOM 123 CB TYR A 8 -0.845 -2.153 -0.421 1.00 0.00 C ATOM 124 CG TYR A 8 0.624 -2.273 -0.773 1.00 0.00 C ATOM 125 CD1 TYR A 8 1.424 -1.125 -0.815 1.00 0.00 C ATOM 126 CD2 TYR A 8 1.186 -3.527 -1.055 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.782 -1.227 -1.139 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.545 -3.628 -1.379 1.00 0.00 C ATOM 129 CZ TYR A 8 3.342 -2.479 -1.420 1.00 0.00 C ATOM 130 OH TYR A 8 4.681 -2.580 -1.739 1.00 0.00 O ATOM 0 H TYR A 8 -0.786 -1.539 -2.806 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.439 -3.993 -1.426 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.142 -1.104 -0.415 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.019 -2.539 0.583 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.993 -0.159 -0.597 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.571 -4.414 -1.022 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.398 -0.340 -1.172 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.978 -4.593 -1.597 1.00 0.00 H new ATOM 0 HH TYR A 8 5.179 -1.866 -1.290 1.00 0.00 H new ATOM 140 N CYS A 9 -3.869 -1.778 -1.569 1.00 0.00 N ATOM 141 CA CYS A 9 -5.331 -1.632 -1.254 1.00 0.00 C ATOM 142 C CYS A 9 -6.226 -2.157 -2.401 1.00 0.00 C ATOM 143 O CYS A 9 -7.438 -2.121 -2.290 1.00 0.00 O ATOM 144 CB CYS A 9 -5.557 -0.129 -1.060 1.00 0.00 C ATOM 145 SG CYS A 9 -4.896 0.375 0.545 1.00 0.00 S ATOM 0 H CYS A 9 -3.475 -1.043 -2.157 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.595 -2.215 -0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.069 0.429 -1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.621 0.100 -1.116 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.650 1.652 0.532 1.00 0.00 H new ATOM 150 N ASP A 10 -5.666 -2.643 -3.502 1.00 0.00 N ATOM 151 CA ASP A 10 -6.519 -3.153 -4.627 1.00 0.00 C ATOM 152 C ASP A 10 -7.552 -2.094 -5.053 1.00 0.00 C ATOM 153 O ASP A 10 -8.680 -2.420 -5.372 1.00 0.00 O ATOM 154 CB ASP A 10 -7.220 -4.397 -4.071 1.00 0.00 C ATOM 155 CG ASP A 10 -7.615 -5.319 -5.226 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.765 -6.071 -5.676 1.00 0.00 O ATOM 157 OD2 ASP A 10 -8.761 -5.260 -5.642 1.00 0.00 O ATOM 0 H ASP A 10 -4.660 -2.705 -3.661 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.926 -3.382 -5.512 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.559 -4.923 -3.382 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.105 -4.106 -3.505 1.00 0.00 H new ATOM 162 N THR A 11 -7.178 -0.830 -5.066 1.00 0.00 N ATOM 163 CA THR A 11 -8.141 0.235 -5.477 1.00 0.00 C ATOM 164 C THR A 11 -7.425 1.279 -6.346 1.00 0.00 C ATOM 165 O THR A 11 -6.211 1.287 -6.430 1.00 0.00 O ATOM 166 CB THR A 11 -8.638 0.862 -4.167 1.00 0.00 C ATOM 167 OG1 THR A 11 -9.554 1.906 -4.466 1.00 0.00 O ATOM 168 CG2 THR A 11 -7.458 1.429 -3.374 1.00 0.00 C ATOM 0 H THR A 11 -6.249 -0.497 -4.809 1.00 0.00 H new ATOM 0 HA THR A 11 -8.968 -0.159 -6.068 1.00 0.00 H new ATOM 0 HB THR A 11 -9.132 0.097 -3.568 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.875 2.308 -3.632 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.822 1.871 -2.447 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.756 0.628 -3.143 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.954 2.192 -3.967 1.00 0.00 H new ATOM 176 N TYR A 12 -8.159 2.159 -6.996 1.00 0.00 N ATOM 177 CA TYR A 12 -7.501 3.187 -7.856 1.00 0.00 C ATOM 178 C TYR A 12 -7.860 4.602 -7.379 1.00 0.00 C ATOM 179 O TYR A 12 -8.972 4.850 -6.950 1.00 0.00 O ATOM 180 CB TYR A 12 -8.051 2.937 -9.257 1.00 0.00 C ATOM 181 CG TYR A 12 -7.117 3.538 -10.280 1.00 0.00 C ATOM 182 CD1 TYR A 12 -5.991 2.823 -10.698 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.376 4.808 -10.807 1.00 0.00 C ATOM 184 CE1 TYR A 12 -5.121 3.375 -11.645 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.506 5.362 -11.755 1.00 0.00 C ATOM 186 CZ TYR A 12 -5.379 4.644 -12.174 1.00 0.00 C ATOM 187 OH TYR A 12 -4.522 5.191 -13.108 1.00 0.00 O ATOM 0 H TYR A 12 -9.177 2.205 -6.965 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.414 3.115 -7.823 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.158 1.866 -9.431 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.044 3.376 -9.353 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -5.792 1.843 -10.290 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.246 5.361 -10.483 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.251 2.822 -11.967 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -6.704 6.342 -12.163 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.024 5.784 -13.705 1.00 0.00 H new ATOM 197 N LEU A 13 -6.934 5.536 -7.457 1.00 0.00 N ATOM 198 CA LEU A 13 -7.239 6.933 -7.012 1.00 0.00 C ATOM 199 C LEU A 13 -7.394 7.842 -8.242 1.00 0.00 C ATOM 200 O LEU A 13 -6.664 7.709 -9.208 1.00 0.00 O ATOM 201 CB LEU A 13 -6.039 7.363 -6.160 1.00 0.00 C ATOM 202 CG LEU A 13 -6.167 6.766 -4.756 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.520 5.376 -4.722 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.465 7.680 -3.747 1.00 0.00 C ATOM 0 H LEU A 13 -5.988 5.389 -7.808 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.167 6.997 -6.444 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.111 7.029 -6.625 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.993 8.450 -6.101 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.222 6.678 -4.497 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.614 4.955 -3.721 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.021 4.724 -5.438 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.465 5.459 -4.983 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.556 7.256 -2.747 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.411 7.769 -4.009 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.928 8.666 -3.766 1.00 0.00 H new ATOM 216 N THR A 14 -8.345 8.756 -8.228 1.00 0.00 N ATOM 217 CA THR A 14 -8.536 9.652 -9.421 1.00 0.00 C ATOM 218 C THR A 14 -7.948 11.066 -9.198 1.00 0.00 C ATOM 219 O THR A 14 -7.672 11.764 -10.157 1.00 0.00 O ATOM 220 CB THR A 14 -10.058 9.717 -9.658 1.00 0.00 C ATOM 221 OG1 THR A 14 -10.313 10.414 -10.870 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.760 10.440 -8.501 1.00 0.00 C ATOM 0 H THR A 14 -8.988 8.918 -7.453 1.00 0.00 H new ATOM 0 HA THR A 14 -8.006 9.254 -10.286 1.00 0.00 H new ATOM 0 HB THR A 14 -10.445 8.700 -9.719 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.280 10.457 -11.026 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.833 10.474 -8.690 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.572 9.905 -7.570 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.374 11.456 -8.419 1.00 0.00 H new ATOM 230 N HIS A 15 -7.746 11.502 -7.968 1.00 0.00 N ATOM 231 CA HIS A 15 -7.171 12.871 -7.754 1.00 0.00 C ATOM 232 C HIS A 15 -5.690 12.764 -7.365 1.00 0.00 C ATOM 233 O HIS A 15 -5.313 13.076 -6.250 1.00 0.00 O ATOM 234 CB HIS A 15 -7.986 13.501 -6.617 1.00 0.00 C ATOM 235 CG HIS A 15 -9.438 13.570 -7.006 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.849 13.964 -8.271 1.00 0.00 N ATOM 237 CD2 HIS A 15 -10.587 13.300 -6.307 1.00 0.00 C ATOM 238 CE1 HIS A 15 -11.194 13.918 -8.293 1.00 0.00 C ATOM 239 NE2 HIS A 15 -11.695 13.519 -7.121 1.00 0.00 N ATOM 0 H HIS A 15 -7.952 10.976 -7.119 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.224 13.478 -8.658 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.872 12.913 -5.707 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.611 14.501 -6.399 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -10.626 12.968 -5.280 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.795 14.173 -9.154 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -12.678 13.400 -6.875 1.00 0.00 H new ATOM 247 N ASP A 16 -4.844 12.323 -8.274 1.00 0.00 N ATOM 248 CA ASP A 16 -3.381 12.201 -7.932 1.00 0.00 C ATOM 249 C ASP A 16 -2.818 13.575 -7.525 1.00 0.00 C ATOM 250 O ASP A 16 -2.542 14.414 -8.362 1.00 0.00 O ATOM 251 CB ASP A 16 -2.666 11.666 -9.187 1.00 0.00 C ATOM 252 CG ASP A 16 -2.873 12.622 -10.365 1.00 0.00 C ATOM 253 OD1 ASP A 16 -1.966 13.388 -10.648 1.00 0.00 O ATOM 254 OD2 ASP A 16 -3.935 12.572 -10.965 1.00 0.00 O ATOM 0 H ASP A 16 -5.096 12.046 -9.223 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.229 11.524 -7.091 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.601 11.551 -8.986 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.051 10.678 -9.440 1.00 0.00 H new ATOM 259 N SER A 17 -2.652 13.817 -6.240 1.00 0.00 N ATOM 260 CA SER A 17 -2.116 15.137 -5.790 1.00 0.00 C ATOM 261 C SER A 17 -1.324 14.972 -4.480 1.00 0.00 C ATOM 262 O SER A 17 -1.241 13.882 -3.951 1.00 0.00 O ATOM 263 CB SER A 17 -3.362 16.007 -5.579 1.00 0.00 C ATOM 264 OG SER A 17 -3.671 16.075 -4.191 1.00 0.00 O ATOM 0 H SER A 17 -2.865 13.157 -5.492 1.00 0.00 H new ATOM 0 HA SER A 17 -1.428 15.581 -6.510 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.189 17.009 -5.972 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.206 15.590 -6.129 1.00 0.00 H new ATOM 0 HG SER A 17 -4.362 16.754 -4.043 1.00 0.00 H new ATOM 270 N PRO A 18 -0.764 16.059 -3.992 1.00 0.00 N ATOM 271 CA PRO A 18 0.017 15.994 -2.732 1.00 0.00 C ATOM 272 C PRO A 18 -0.909 15.769 -1.521 1.00 0.00 C ATOM 273 O PRO A 18 -0.509 15.159 -0.546 1.00 0.00 O ATOM 274 CB PRO A 18 0.702 17.357 -2.657 1.00 0.00 C ATOM 275 CG PRO A 18 -0.157 18.268 -3.471 1.00 0.00 C ATOM 276 CD PRO A 18 -0.801 17.425 -4.542 1.00 0.00 C ATOM 0 HA PRO A 18 0.727 15.167 -2.717 1.00 0.00 H new ATOM 0 HB2 PRO A 18 0.779 17.704 -1.626 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.716 17.311 -3.054 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.914 18.744 -2.847 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.439 19.066 -3.914 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -1.823 17.747 -4.742 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.256 17.491 -5.483 1.00 0.00 H new ATOM 284 N SER A 19 -2.142 16.243 -1.566 1.00 0.00 N ATOM 285 CA SER A 19 -3.065 16.026 -0.400 1.00 0.00 C ATOM 286 C SER A 19 -3.846 14.716 -0.586 1.00 0.00 C ATOM 287 O SER A 19 -4.033 13.970 0.355 1.00 0.00 O ATOM 288 CB SER A 19 -4.023 17.224 -0.377 1.00 0.00 C ATOM 289 OG SER A 19 -3.315 18.383 0.042 1.00 0.00 O ATOM 0 H SER A 19 -2.541 16.762 -2.348 1.00 0.00 H new ATOM 0 HA SER A 19 -2.514 15.949 0.537 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.449 17.382 -1.368 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.854 17.027 0.300 1.00 0.00 H new ATOM 0 HG SER A 19 -3.924 19.151 0.056 1.00 0.00 H new ATOM 295 N VAL A 20 -4.301 14.421 -1.790 1.00 0.00 N ATOM 296 CA VAL A 20 -5.069 13.137 -2.005 1.00 0.00 C ATOM 297 C VAL A 20 -4.187 11.934 -1.627 1.00 0.00 C ATOM 298 O VAL A 20 -4.563 11.127 -0.798 1.00 0.00 O ATOM 299 CB VAL A 20 -5.440 13.086 -3.502 1.00 0.00 C ATOM 300 CG1 VAL A 20 -6.146 11.764 -3.828 1.00 0.00 C ATOM 301 CG2 VAL A 20 -6.375 14.253 -3.834 1.00 0.00 C ATOM 0 H VAL A 20 -4.178 15.001 -2.620 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.965 13.100 -1.385 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.529 13.160 -4.096 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.403 11.740 -4.887 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.483 10.931 -3.596 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.055 11.680 -3.232 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.638 14.219 -4.891 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -7.280 14.176 -3.232 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.873 15.195 -3.616 1.00 0.00 H new ATOM 311 N ARG A 21 -3.017 11.802 -2.225 1.00 0.00 N ATOM 312 CA ARG A 21 -2.127 10.630 -1.876 1.00 0.00 C ATOM 313 C ARG A 21 -1.872 10.600 -0.362 1.00 0.00 C ATOM 314 O ARG A 21 -2.062 9.581 0.276 1.00 0.00 O ATOM 315 CB ARG A 21 -0.805 10.835 -2.634 1.00 0.00 C ATOM 316 CG ARG A 21 -0.975 10.389 -4.087 1.00 0.00 C ATOM 317 CD ARG A 21 0.111 11.032 -4.951 1.00 0.00 C ATOM 318 NE ARG A 21 1.393 10.487 -4.423 1.00 0.00 N ATOM 319 CZ ARG A 21 1.950 9.456 -4.998 1.00 0.00 C ATOM 320 NH1 ARG A 21 2.079 9.424 -6.296 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.377 8.458 -4.274 1.00 0.00 N ATOM 0 H ARG A 21 -2.643 12.441 -2.927 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.592 9.685 -2.155 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.511 11.884 -2.597 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.008 10.263 -2.158 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.912 9.303 -4.154 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.961 10.674 -4.453 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.021 10.781 -6.003 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.083 12.119 -4.876 1.00 0.00 H new ATOM 0 HE ARG A 21 1.836 10.920 -3.612 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.745 10.205 -6.861 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.514 8.618 -6.746 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.275 8.484 -3.259 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.812 7.652 -4.723 1.00 0.00 H new ATOM 335 N LYS A 22 -1.466 11.710 0.227 1.00 0.00 N ATOM 336 CA LYS A 22 -1.234 11.712 1.716 1.00 0.00 C ATOM 337 C LYS A 22 -2.562 11.410 2.424 1.00 0.00 C ATOM 338 O LYS A 22 -2.599 10.653 3.375 1.00 0.00 O ATOM 339 CB LYS A 22 -0.729 13.115 2.093 1.00 0.00 C ATOM 340 CG LYS A 22 0.708 13.294 1.599 1.00 0.00 C ATOM 341 CD LYS A 22 1.686 12.960 2.727 1.00 0.00 C ATOM 342 CE LYS A 22 2.900 13.891 2.649 1.00 0.00 C ATOM 343 NZ LYS A 22 3.647 13.447 1.439 1.00 0.00 N ATOM 0 H LYS A 22 -1.289 12.596 -0.247 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.505 10.958 2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.373 13.875 1.651 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.772 13.250 3.174 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.891 12.646 0.742 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.862 14.319 1.263 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.193 13.069 3.693 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.006 11.921 2.648 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.593 14.933 2.563 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.516 13.812 3.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.605 13.852 1.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.710 12.409 1.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.148 13.770 0.585 1.00 0.00 H new ATOM 357 N THR A 23 -3.667 11.970 1.951 1.00 0.00 N ATOM 358 CA THR A 23 -4.998 11.666 2.600 1.00 0.00 C ATOM 359 C THR A 23 -5.199 10.139 2.603 1.00 0.00 C ATOM 360 O THR A 23 -5.603 9.563 3.596 1.00 0.00 O ATOM 361 CB THR A 23 -6.078 12.359 1.742 1.00 0.00 C ATOM 362 OG1 THR A 23 -5.896 13.766 1.813 1.00 0.00 O ATOM 363 CG2 THR A 23 -7.476 12.006 2.255 1.00 0.00 C ATOM 0 H THR A 23 -3.704 12.612 1.159 1.00 0.00 H new ATOM 0 HA THR A 23 -5.051 12.023 3.628 1.00 0.00 H new ATOM 0 HB THR A 23 -5.984 12.018 0.711 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.028 14.004 1.426 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.226 12.503 1.639 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.621 10.927 2.203 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.579 12.337 3.289 1.00 0.00 H new ATOM 371 N HIS A 24 -4.881 9.478 1.505 1.00 0.00 N ATOM 372 CA HIS A 24 -5.019 7.983 1.473 1.00 0.00 C ATOM 373 C HIS A 24 -4.032 7.368 2.482 1.00 0.00 C ATOM 374 O HIS A 24 -4.344 6.393 3.141 1.00 0.00 O ATOM 375 CB HIS A 24 -4.661 7.533 0.042 1.00 0.00 C ATOM 376 CG HIS A 24 -4.793 6.036 -0.054 1.00 0.00 C ATOM 377 ND1 HIS A 24 -6.003 5.408 -0.295 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.874 5.030 0.103 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.781 4.080 -0.266 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.497 3.797 -0.025 1.00 0.00 N ATOM 0 H HIS A 24 -4.537 9.904 0.644 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.028 7.665 1.736 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.321 8.015 -0.679 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.643 7.837 -0.204 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.898 5.867 -0.464 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.822 5.176 0.297 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.547 3.334 -0.419 1.00 0.00 H new ATOM 388 N CYS A 25 -2.841 7.927 2.609 1.00 0.00 N ATOM 389 CA CYS A 25 -1.848 7.365 3.575 1.00 0.00 C ATOM 390 C CYS A 25 -1.881 8.158 4.892 1.00 0.00 C ATOM 391 O CYS A 25 -0.873 8.688 5.325 1.00 0.00 O ATOM 392 CB CYS A 25 -0.490 7.528 2.887 1.00 0.00 C ATOM 393 SG CYS A 25 0.679 6.319 3.556 1.00 0.00 S ATOM 0 H CYS A 25 -2.523 8.743 2.086 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.058 6.325 3.824 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.597 7.389 1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.112 8.539 3.041 1.00 0.00 H new ATOM 0 HG CYS A 25 1.831 6.458 2.969 1.00 0.00 H new ATOM 399 N SER A 26 -3.027 8.247 5.535 1.00 0.00 N ATOM 400 CA SER A 26 -3.104 9.009 6.819 1.00 0.00 C ATOM 401 C SER A 26 -3.416 8.061 7.988 1.00 0.00 C ATOM 402 O SER A 26 -4.153 8.412 8.890 1.00 0.00 O ATOM 403 CB SER A 26 -4.243 10.010 6.623 1.00 0.00 C ATOM 404 OG SER A 26 -3.894 11.245 7.233 1.00 0.00 O ATOM 0 H SER A 26 -3.903 7.827 5.225 1.00 0.00 H new ATOM 0 HA SER A 26 -2.163 9.504 7.057 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.434 10.158 5.560 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.163 9.622 7.061 1.00 0.00 H new ATOM 0 HG SER A 26 -4.622 11.889 7.107 1.00 0.00 H new ATOM 410 N GLY A 27 -2.866 6.861 7.985 1.00 0.00 N ATOM 411 CA GLY A 27 -3.145 5.911 9.101 1.00 0.00 C ATOM 412 C GLY A 27 -1.999 4.902 9.233 1.00 0.00 C ATOM 413 O GLY A 27 -1.693 4.189 8.295 1.00 0.00 O ATOM 0 H GLY A 27 -2.242 6.508 7.260 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.266 6.460 10.035 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.082 5.386 8.916 1.00 0.00 H new ATOM 417 N ARG A 28 -1.370 4.813 10.391 1.00 0.00 N ATOM 418 CA ARG A 28 -0.254 3.809 10.557 1.00 0.00 C ATOM 419 C ARG A 28 -0.739 2.400 10.141 1.00 0.00 C ATOM 420 O ARG A 28 0.041 1.588 9.680 1.00 0.00 O ATOM 421 CB ARG A 28 0.127 3.826 12.048 1.00 0.00 C ATOM 422 CG ARG A 28 1.268 2.836 12.304 1.00 0.00 C ATOM 423 CD ARG A 28 0.696 1.508 12.813 1.00 0.00 C ATOM 424 NE ARG A 28 0.943 1.520 14.282 1.00 0.00 N ATOM 425 CZ ARG A 28 0.090 2.100 15.083 1.00 0.00 C ATOM 426 NH1 ARG A 28 -0.750 1.380 15.774 1.00 0.00 N ATOM 427 NH2 ARG A 28 0.079 3.400 15.192 1.00 0.00 N ATOM 0 H ARG A 28 -1.575 5.380 11.214 1.00 0.00 H new ATOM 0 HA ARG A 28 0.602 4.059 9.930 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.431 4.830 12.343 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.738 3.563 12.657 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.833 2.672 11.386 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.963 3.248 13.036 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.368 1.426 12.592 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.186 0.659 12.337 1.00 0.00 H new ATOM 0 HE ARG A 28 1.778 1.075 14.662 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.741 0.364 15.689 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.416 1.833 16.399 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.736 3.963 14.652 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.587 3.854 15.817 1.00 0.00 H new ATOM 441 N LYS A 29 -2.021 2.106 10.294 1.00 0.00 N ATOM 442 CA LYS A 29 -2.530 0.744 9.893 1.00 0.00 C ATOM 443 C LYS A 29 -2.213 0.456 8.411 1.00 0.00 C ATOM 444 O LYS A 29 -2.005 -0.683 8.042 1.00 0.00 O ATOM 445 CB LYS A 29 -4.056 0.747 10.125 1.00 0.00 C ATOM 446 CG LYS A 29 -4.736 1.785 9.220 1.00 0.00 C ATOM 447 CD LYS A 29 -6.254 1.631 9.322 1.00 0.00 C ATOM 448 CE LYS A 29 -6.917 3.003 9.186 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.313 2.714 8.754 1.00 0.00 N ATOM 0 H LYS A 29 -2.724 2.740 10.673 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.047 -0.035 10.483 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.463 -0.244 9.921 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.270 0.971 11.170 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.441 2.791 9.517 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.414 1.650 8.187 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.615 0.962 8.541 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.521 1.180 10.278 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.900 3.545 10.132 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.397 3.622 8.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.833 3.607 8.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.297 2.203 7.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.785 2.129 9.473 1.00 0.00 H new ATOM 463 N HIS A 30 -2.188 1.470 7.555 1.00 0.00 N ATOM 464 CA HIS A 30 -1.892 1.221 6.089 1.00 0.00 C ATOM 465 C HIS A 30 -0.662 0.308 5.913 1.00 0.00 C ATOM 466 O HIS A 30 -0.648 -0.548 5.048 1.00 0.00 O ATOM 467 CB HIS A 30 -1.613 2.592 5.455 1.00 0.00 C ATOM 468 CG HIS A 30 -1.674 2.467 3.957 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.535 2.385 3.172 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.734 2.395 3.088 1.00 0.00 C ATOM 471 CE1 HIS A 30 -0.934 2.266 1.892 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.266 2.266 1.785 1.00 0.00 N ATOM 0 H HIS A 30 -2.357 2.445 7.803 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.736 0.721 5.615 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.345 3.322 5.801 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.632 2.955 5.762 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.429 2.410 3.504 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.775 2.433 3.373 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.259 2.181 1.053 1.00 0.00 H new ATOM 480 N LYS A 31 0.361 0.470 6.730 1.00 0.00 N ATOM 481 CA LYS A 31 1.568 -0.422 6.586 1.00 0.00 C ATOM 482 C LYS A 31 1.156 -1.870 6.875 1.00 0.00 C ATOM 483 O LYS A 31 1.350 -2.746 6.051 1.00 0.00 O ATOM 484 CB LYS A 31 2.610 0.055 7.610 1.00 0.00 C ATOM 485 CG LYS A 31 4.016 -0.171 7.052 1.00 0.00 C ATOM 486 CD LYS A 31 4.978 -0.497 8.198 1.00 0.00 C ATOM 487 CE LYS A 31 5.128 -2.015 8.326 1.00 0.00 C ATOM 488 NZ LYS A 31 4.160 -2.409 9.389 1.00 0.00 N ATOM 0 H LYS A 31 0.414 1.165 7.475 1.00 0.00 H new ATOM 0 HA LYS A 31 1.983 -0.377 5.579 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.461 1.112 7.831 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.488 -0.487 8.548 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.005 -0.988 6.330 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.355 0.719 6.521 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.950 -0.040 8.012 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.602 -0.078 9.132 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.904 -2.515 7.383 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.147 -2.290 8.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.426 -3.338 9.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.175 -1.702 10.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.203 -2.462 8.985 1.00 0.00 H new ATOM 502 N GLU A 32 0.566 -2.133 8.026 1.00 0.00 N ATOM 503 CA GLU A 32 0.122 -3.543 8.327 1.00 0.00 C ATOM 504 C GLU A 32 -0.885 -3.993 7.255 1.00 0.00 C ATOM 505 O GLU A 32 -0.857 -5.123 6.809 1.00 0.00 O ATOM 506 CB GLU A 32 -0.548 -3.515 9.711 1.00 0.00 C ATOM 507 CG GLU A 32 -0.623 -4.937 10.270 1.00 0.00 C ATOM 508 CD GLU A 32 0.718 -5.307 10.906 1.00 0.00 C ATOM 509 OE1 GLU A 32 1.127 -6.447 10.757 1.00 0.00 O ATOM 510 OE2 GLU A 32 1.313 -4.443 11.529 1.00 0.00 O ATOM 0 H GLU A 32 0.375 -1.448 8.757 1.00 0.00 H new ATOM 0 HA GLU A 32 0.961 -4.239 8.323 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.019 -2.876 10.388 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.549 -3.090 9.634 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.420 -5.006 11.010 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.866 -5.640 9.473 1.00 0.00 H new ATOM 517 N ASN A 33 -1.769 -3.106 6.822 1.00 0.00 N ATOM 518 CA ASN A 33 -2.764 -3.494 5.757 1.00 0.00 C ATOM 519 C ASN A 33 -2.032 -4.054 4.521 1.00 0.00 C ATOM 520 O ASN A 33 -2.511 -4.972 3.882 1.00 0.00 O ATOM 521 CB ASN A 33 -3.526 -2.211 5.381 1.00 0.00 C ATOM 522 CG ASN A 33 -4.637 -1.955 6.408 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.096 -2.873 7.059 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.097 -0.741 6.586 1.00 0.00 N ATOM 0 H ASN A 33 -1.842 -2.145 7.156 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.443 -4.267 6.118 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.841 -1.364 5.352 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.954 -2.309 4.383 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.836 -0.571 7.268 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.716 0.034 6.043 1.00 0.00 H new ATOM 531 N VAL A 34 -0.872 -3.515 4.178 1.00 0.00 N ATOM 532 CA VAL A 34 -0.127 -4.048 2.973 1.00 0.00 C ATOM 533 C VAL A 34 0.103 -5.565 3.121 1.00 0.00 C ATOM 534 O VAL A 34 0.014 -6.299 2.155 1.00 0.00 O ATOM 535 CB VAL A 34 1.214 -3.286 2.915 1.00 0.00 C ATOM 536 CG1 VAL A 34 2.100 -3.842 1.786 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.931 -1.801 2.663 1.00 0.00 C ATOM 0 H VAL A 34 -0.417 -2.745 4.668 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.693 -3.899 2.053 1.00 0.00 H new ATOM 0 HB VAL A 34 1.740 -3.411 3.862 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.042 -3.294 1.759 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.300 -4.898 1.967 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.587 -3.729 0.831 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.872 -1.253 2.620 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.402 -1.687 1.717 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.317 -1.405 3.472 1.00 0.00 H new ATOM 547 N LYS A 35 0.386 -6.046 4.320 1.00 0.00 N ATOM 548 CA LYS A 35 0.602 -7.534 4.495 1.00 0.00 C ATOM 549 C LYS A 35 -0.607 -8.306 3.945 1.00 0.00 C ATOM 550 O LYS A 35 -0.451 -9.332 3.310 1.00 0.00 O ATOM 551 CB LYS A 35 0.753 -7.786 6.004 1.00 0.00 C ATOM 552 CG LYS A 35 1.069 -9.263 6.248 1.00 0.00 C ATOM 553 CD LYS A 35 0.468 -9.699 7.586 1.00 0.00 C ATOM 554 CE LYS A 35 1.330 -10.807 8.196 1.00 0.00 C ATOM 555 NZ LYS A 35 2.293 -10.100 9.086 1.00 0.00 N ATOM 0 H LYS A 35 0.476 -5.488 5.169 1.00 0.00 H new ATOM 0 HA LYS A 35 1.487 -7.871 3.955 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.549 -7.161 6.409 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.165 -7.509 6.523 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.663 -9.871 5.440 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.148 -9.419 6.254 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.414 -8.849 8.267 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.552 -10.056 7.440 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.722 -11.517 8.757 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.850 -11.374 7.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.919 -10.794 9.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.863 -9.436 8.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.770 -9.575 9.816 1.00 0.00 H new ATOM 569 N ASP A 36 -1.811 -7.812 4.165 1.00 0.00 N ATOM 570 CA ASP A 36 -3.016 -8.531 3.621 1.00 0.00 C ATOM 571 C ASP A 36 -2.925 -8.627 2.086 1.00 0.00 C ATOM 572 O ASP A 36 -3.395 -9.586 1.502 1.00 0.00 O ATOM 573 CB ASP A 36 -4.248 -7.705 4.024 1.00 0.00 C ATOM 574 CG ASP A 36 -5.520 -8.433 3.583 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.206 -7.914 2.719 1.00 0.00 O ATOM 576 OD2 ASP A 36 -5.784 -9.498 4.116 1.00 0.00 O ATOM 0 H ASP A 36 -2.008 -6.959 4.688 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.078 -9.544 4.017 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.259 -7.553 5.103 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.203 -6.718 3.564 1.00 0.00 H new ATOM 581 N TYR A 37 -2.329 -7.650 1.421 1.00 0.00 N ATOM 582 CA TYR A 37 -2.230 -7.730 -0.081 1.00 0.00 C ATOM 583 C TYR A 37 -1.347 -8.918 -0.491 1.00 0.00 C ATOM 584 O TYR A 37 -1.751 -9.743 -1.289 1.00 0.00 O ATOM 585 CB TYR A 37 -1.600 -6.414 -0.561 1.00 0.00 C ATOM 586 CG TYR A 37 -1.599 -6.379 -2.071 1.00 0.00 C ATOM 587 CD1 TYR A 37 -0.399 -6.185 -2.766 1.00 0.00 C ATOM 588 CD2 TYR A 37 -2.798 -6.542 -2.775 1.00 0.00 C ATOM 589 CE1 TYR A 37 -0.399 -6.154 -4.166 1.00 0.00 C ATOM 590 CE2 TYR A 37 -2.797 -6.511 -4.174 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.597 -6.317 -4.869 1.00 0.00 C ATOM 592 OH TYR A 37 -1.597 -6.286 -6.249 1.00 0.00 O ATOM 0 H TYR A 37 -1.916 -6.819 1.844 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.214 -7.876 -0.527 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.159 -5.565 -0.167 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.581 -6.327 -0.184 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.526 -6.059 -2.223 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.723 -6.692 -2.239 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.526 -6.004 -4.703 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.722 -6.637 -4.718 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.511 -6.416 -6.579 1.00 0.00 H new ATOM 602 N TYR A 38 -0.145 -9.022 0.049 1.00 0.00 N ATOM 603 CA TYR A 38 0.739 -10.176 -0.325 1.00 0.00 C ATOM 604 C TYR A 38 0.708 -11.274 0.757 1.00 0.00 C ATOM 605 O TYR A 38 1.693 -11.944 0.988 1.00 0.00 O ATOM 606 CB TYR A 38 2.161 -9.602 -0.531 1.00 0.00 C ATOM 607 CG TYR A 38 2.761 -9.081 0.763 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.475 -9.942 1.611 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.626 -7.728 1.105 1.00 0.00 C ATOM 610 CE1 TYR A 38 4.042 -9.452 2.792 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.192 -7.241 2.287 1.00 0.00 C ATOM 612 CZ TYR A 38 3.899 -8.102 3.132 1.00 0.00 C ATOM 613 OH TYR A 38 4.460 -7.620 4.297 1.00 0.00 O ATOM 0 H TYR A 38 0.253 -8.366 0.722 1.00 0.00 H new ATOM 0 HA TYR A 38 0.392 -10.655 -1.241 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.808 -10.376 -0.944 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.123 -8.795 -1.263 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.587 -10.984 1.351 1.00 0.00 H new ATOM 0 HD2 TYR A 38 2.083 -7.060 0.453 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.591 -10.117 3.443 1.00 0.00 H new ATOM 0 HE2 TYR A 38 3.083 -6.199 2.548 1.00 0.00 H new ATOM 0 HH TYR A 38 4.268 -6.663 4.381 1.00 0.00 H new ATOM 623 N GLN A 39 -0.422 -11.489 1.406 1.00 0.00 N ATOM 624 CA GLN A 39 -0.488 -12.570 2.450 1.00 0.00 C ATOM 625 C GLN A 39 -0.862 -13.908 1.791 1.00 0.00 C ATOM 626 O GLN A 39 -0.328 -14.945 2.140 1.00 0.00 O ATOM 627 CB GLN A 39 -1.571 -12.139 3.454 1.00 0.00 C ATOM 628 CG GLN A 39 -1.047 -12.307 4.884 1.00 0.00 C ATOM 629 CD GLN A 39 -2.190 -12.766 5.799 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.112 -12.017 6.053 1.00 0.00 O ATOM 631 NE2 GLN A 39 -2.171 -13.973 6.312 1.00 0.00 N ATOM 0 H GLN A 39 -1.288 -10.970 1.260 1.00 0.00 H new ATOM 0 HA GLN A 39 0.471 -12.707 2.949 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.850 -11.100 3.279 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.470 -12.739 3.313 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.237 -13.037 4.902 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.635 -11.364 5.244 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.398 -14.605 6.101 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.929 -14.280 6.922 1.00 0.00 H new ATOM 640 N LYS A 40 -1.766 -13.894 0.836 1.00 0.00 N ATOM 641 CA LYS A 40 -2.160 -15.166 0.151 1.00 0.00 C ATOM 642 C LYS A 40 -1.760 -15.122 -1.334 1.00 0.00 C ATOM 643 O LYS A 40 -2.452 -15.657 -2.180 1.00 0.00 O ATOM 644 CB LYS A 40 -3.674 -15.219 0.273 1.00 0.00 C ATOM 645 CG LYS A 40 -4.066 -16.061 1.490 1.00 0.00 C ATOM 646 CD LYS A 40 -4.010 -17.545 1.125 1.00 0.00 C ATOM 647 CE LYS A 40 -5.291 -17.938 0.384 1.00 0.00 C ATOM 648 NZ LYS A 40 -6.309 -18.134 1.453 1.00 0.00 N ATOM 0 H LYS A 40 -2.246 -13.058 0.504 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.672 -16.035 0.592 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.076 -14.211 0.372 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.106 -15.647 -0.631 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.391 -15.854 2.321 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.070 -15.795 1.821 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.140 -17.744 0.499 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.899 -18.148 2.026 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.597 -17.160 -0.315 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.148 -18.849 -0.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.724 -19.084 1.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.857 -18.037 2.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.057 -17.419 1.355 1.00 0.00 H new ATOM 662 N TRP A 41 -0.655 -14.489 -1.660 1.00 0.00 N ATOM 663 CA TRP A 41 -0.225 -14.415 -3.097 1.00 0.00 C ATOM 664 C TRP A 41 0.746 -15.564 -3.423 1.00 0.00 C ATOM 665 O TRP A 41 0.687 -16.136 -4.495 1.00 0.00 O ATOM 666 CB TRP A 41 0.469 -13.049 -3.254 1.00 0.00 C ATOM 667 CG TRP A 41 0.957 -12.861 -4.662 1.00 0.00 C ATOM 668 CD1 TRP A 41 0.310 -13.266 -5.781 1.00 0.00 C ATOM 669 CD2 TRP A 41 2.184 -12.218 -5.112 1.00 0.00 C ATOM 670 NE1 TRP A 41 1.065 -12.915 -6.886 1.00 0.00 N ATOM 671 CE2 TRP A 41 2.229 -12.265 -6.525 1.00 0.00 C ATOM 672 CE3 TRP A 41 3.254 -11.604 -4.435 1.00 0.00 C ATOM 673 CZ2 TRP A 41 3.298 -11.724 -7.242 1.00 0.00 C ATOM 674 CZ3 TRP A 41 4.330 -11.057 -5.153 1.00 0.00 C ATOM 675 CH2 TRP A 41 4.353 -11.117 -6.553 1.00 0.00 C ATOM 0 H TRP A 41 -0.035 -14.023 -0.998 1.00 0.00 H new ATOM 0 HA TRP A 41 -1.069 -14.512 -3.780 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -0.226 -12.250 -2.995 1.00 0.00 H new ATOM 0 HB3 TRP A 41 1.307 -12.979 -2.561 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.640 -13.779 -5.806 1.00 0.00 H new ATOM 0 HE1 TRP A 41 0.795 -13.112 -7.850 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.248 -11.553 -3.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.310 -11.774 -8.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.145 -10.587 -4.623 1.00 0.00 H new ATOM 0 HH2 TRP A 41 5.184 -10.695 -7.099 1.00 0.00 H new ATOM 686 N MET A 42 1.637 -15.907 -2.515 1.00 0.00 N ATOM 687 CA MET A 42 2.598 -17.019 -2.798 1.00 0.00 C ATOM 688 C MET A 42 2.910 -17.799 -1.509 1.00 0.00 C ATOM 689 O MET A 42 2.628 -18.979 -1.415 1.00 0.00 O ATOM 690 CB MET A 42 3.859 -16.329 -3.330 1.00 0.00 C ATOM 691 CG MET A 42 4.361 -17.065 -4.575 1.00 0.00 C ATOM 692 SD MET A 42 5.205 -15.897 -5.671 1.00 0.00 S ATOM 693 CE MET A 42 3.773 -14.851 -6.034 1.00 0.00 C ATOM 0 H MET A 42 1.737 -15.467 -1.600 1.00 0.00 H new ATOM 0 HA MET A 42 2.196 -17.739 -3.511 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.642 -15.289 -3.573 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.633 -16.322 -2.563 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.042 -17.866 -4.287 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.525 -17.530 -5.097 1.00 0.00 H new ATOM 0 HE1 MET A 42 3.717 -14.670 -7.107 1.00 0.00 H new ATOM 0 HE2 MET A 42 2.863 -15.352 -5.703 1.00 0.00 H new ATOM 0 HE3 MET A 42 3.875 -13.900 -5.510 1.00 0.00 H new ATOM 703 N GLU A 43 3.493 -17.156 -0.518 1.00 0.00 N ATOM 704 CA GLU A 43 3.819 -17.874 0.752 1.00 0.00 C ATOM 705 C GLU A 43 3.607 -16.940 1.955 1.00 0.00 C ATOM 706 O GLU A 43 2.973 -15.908 1.834 1.00 0.00 O ATOM 707 CB GLU A 43 5.297 -18.261 0.619 1.00 0.00 C ATOM 708 CG GLU A 43 5.484 -19.729 1.012 1.00 0.00 C ATOM 709 CD GLU A 43 6.968 -20.094 0.936 1.00 0.00 C ATOM 710 OE1 GLU A 43 7.408 -20.878 1.760 1.00 0.00 O ATOM 711 OE2 GLU A 43 7.638 -19.582 0.055 1.00 0.00 O ATOM 0 H GLU A 43 3.754 -16.170 -0.538 1.00 0.00 H new ATOM 0 HA GLU A 43 3.185 -18.746 0.913 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.633 -18.103 -0.406 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.909 -17.623 1.257 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.109 -19.897 2.022 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.906 -20.371 0.347 1.00 0.00 H new ATOM 718 N GLU A 44 4.132 -17.285 3.114 1.00 0.00 N ATOM 719 CA GLU A 44 3.951 -16.402 4.309 1.00 0.00 C ATOM 720 C GLU A 44 5.293 -15.767 4.708 1.00 0.00 C ATOM 721 O GLU A 44 5.593 -15.637 5.879 1.00 0.00 O ATOM 722 CB GLU A 44 3.442 -17.325 5.421 1.00 0.00 C ATOM 723 CG GLU A 44 2.351 -16.612 6.221 1.00 0.00 C ATOM 724 CD GLU A 44 1.688 -17.604 7.179 1.00 0.00 C ATOM 725 OE1 GLU A 44 2.311 -17.945 8.171 1.00 0.00 O ATOM 726 OE2 GLU A 44 0.570 -18.007 6.904 1.00 0.00 O ATOM 0 H GLU A 44 4.673 -18.134 3.279 1.00 0.00 H new ATOM 0 HA GLU A 44 3.257 -15.585 4.113 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.048 -18.246 4.991 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.264 -17.606 6.079 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.780 -15.781 6.781 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.607 -16.190 5.545 1.00 0.00 H new ATOM 733 N GLN A 45 6.103 -15.368 3.746 1.00 0.00 N ATOM 734 CA GLN A 45 7.421 -14.744 4.088 1.00 0.00 C ATOM 735 C GLN A 45 7.837 -13.741 2.996 1.00 0.00 C ATOM 736 O GLN A 45 8.709 -14.021 2.194 1.00 0.00 O ATOM 737 CB GLN A 45 8.410 -15.914 4.157 1.00 0.00 C ATOM 738 CG GLN A 45 8.813 -16.167 5.613 1.00 0.00 C ATOM 739 CD GLN A 45 7.840 -17.168 6.249 1.00 0.00 C ATOM 740 OE1 GLN A 45 7.498 -18.163 5.640 1.00 0.00 O ATOM 741 NE2 GLN A 45 7.374 -16.951 7.455 1.00 0.00 N ATOM 0 H GLN A 45 5.906 -15.449 2.748 1.00 0.00 H new ATOM 0 HA GLN A 45 7.384 -14.189 5.025 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.957 -16.811 3.734 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.294 -15.691 3.559 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.831 -16.555 5.657 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.804 -15.231 6.171 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.659 -16.117 7.969 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.727 -17.616 7.879 1.00 0.00 H new ATOM 750 N ALA A 46 7.222 -12.577 2.957 1.00 0.00 N ATOM 751 CA ALA A 46 7.589 -11.569 1.917 1.00 0.00 C ATOM 752 C ALA A 46 7.616 -10.161 2.530 1.00 0.00 C ATOM 753 O ALA A 46 6.749 -9.348 2.263 1.00 0.00 O ATOM 754 CB ALA A 46 6.495 -11.678 0.854 1.00 0.00 C ATOM 0 H ALA A 46 6.485 -12.287 3.600 1.00 0.00 H new ATOM 0 HA ALA A 46 8.579 -11.748 1.497 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.694 -10.966 0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.483 -12.689 0.447 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.527 -11.457 1.304 1.00 0.00 H new ATOM 760 N GLN A 47 8.606 -9.861 3.346 1.00 0.00 N ATOM 761 CA GLN A 47 8.680 -8.502 3.961 1.00 0.00 C ATOM 762 C GLN A 47 9.955 -7.773 3.497 1.00 0.00 C ATOM 763 O GLN A 47 10.554 -7.030 4.251 1.00 0.00 O ATOM 764 CB GLN A 47 8.714 -8.746 5.472 1.00 0.00 C ATOM 765 CG GLN A 47 7.763 -7.771 6.173 1.00 0.00 C ATOM 766 CD GLN A 47 7.077 -8.477 7.350 1.00 0.00 C ATOM 767 OE1 GLN A 47 6.136 -9.220 7.156 1.00 0.00 O ATOM 768 NE2 GLN A 47 7.507 -8.278 8.573 1.00 0.00 N ATOM 0 H GLN A 47 9.358 -10.498 3.608 1.00 0.00 H new ATOM 0 HA GLN A 47 7.837 -7.874 3.672 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.423 -9.773 5.691 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.728 -8.614 5.849 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.315 -6.902 6.529 1.00 0.00 H new ATOM 0 HG3 GLN A 47 7.015 -7.407 5.469 1.00 0.00 H new ATOM 0 HE21 GLN A 47 8.297 -7.655 8.741 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.051 -8.746 9.356 1.00 0.00 H new ATOM 777 N SER A 48 10.369 -7.968 2.259 1.00 0.00 N ATOM 778 CA SER A 48 11.594 -7.270 1.757 1.00 0.00 C ATOM 779 C SER A 48 11.187 -6.213 0.719 1.00 0.00 C ATOM 780 O SER A 48 11.510 -5.048 0.858 1.00 0.00 O ATOM 781 CB SER A 48 12.450 -8.361 1.111 1.00 0.00 C ATOM 782 OG SER A 48 13.718 -7.820 0.767 1.00 0.00 O ATOM 0 H SER A 48 9.910 -8.578 1.582 1.00 0.00 H new ATOM 0 HA SER A 48 12.139 -6.759 2.550 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.573 -9.198 1.799 1.00 0.00 H new ATOM 0 HB3 SER A 48 11.954 -8.750 0.222 1.00 0.00 H new ATOM 0 HG SER A 48 14.270 -8.517 0.354 1.00 0.00 H new ATOM 788 N LEU A 49 10.465 -6.604 -0.315 1.00 0.00 N ATOM 789 CA LEU A 49 10.028 -5.594 -1.346 1.00 0.00 C ATOM 790 C LEU A 49 9.121 -4.510 -0.718 1.00 0.00 C ATOM 791 O LEU A 49 8.995 -3.430 -1.265 1.00 0.00 O ATOM 792 CB LEU A 49 9.264 -6.366 -2.442 1.00 0.00 C ATOM 793 CG LEU A 49 8.028 -7.064 -1.844 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.783 -6.704 -2.661 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.229 -8.585 -1.869 1.00 0.00 C ATOM 0 H LEU A 49 10.164 -7.563 -0.488 1.00 0.00 H new ATOM 0 HA LEU A 49 10.895 -5.080 -1.761 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.956 -5.680 -3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.921 -7.105 -2.900 1.00 0.00 H new ATOM 0 HG LEU A 49 7.895 -6.731 -0.815 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.912 -7.200 -2.234 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.633 -5.625 -2.639 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.917 -7.031 -3.692 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.352 -9.075 -1.445 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.368 -8.917 -2.898 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.110 -8.845 -1.282 1.00 0.00 H new ATOM 807 N ILE A 50 8.496 -4.767 0.421 1.00 0.00 N ATOM 808 CA ILE A 50 7.618 -3.710 1.042 1.00 0.00 C ATOM 809 C ILE A 50 8.498 -2.615 1.671 1.00 0.00 C ATOM 810 O ILE A 50 8.350 -1.447 1.365 1.00 0.00 O ATOM 811 CB ILE A 50 6.783 -4.413 2.131 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.926 -5.522 1.494 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.874 -3.397 2.833 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.952 -4.927 0.469 1.00 0.00 C ATOM 0 H ILE A 50 8.555 -5.645 0.936 1.00 0.00 H new ATOM 0 HA ILE A 50 6.972 -3.240 0.300 1.00 0.00 H new ATOM 0 HB ILE A 50 7.457 -4.854 2.865 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.571 -6.255 1.009 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.370 -6.050 2.269 1.00 0.00 H new ATOM 0 HG21 ILE A 50 5.288 -3.903 3.601 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.484 -2.621 3.295 1.00 0.00 H new ATOM 0 HG23 ILE A 50 5.203 -2.944 2.103 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.354 -5.725 0.029 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.295 -4.212 0.964 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.514 -4.420 -0.315 1.00 0.00 H new ATOM 826 N ASP A 51 9.414 -2.980 2.549 1.00 0.00 N ATOM 827 CA ASP A 51 10.296 -1.935 3.192 1.00 0.00 C ATOM 828 C ASP A 51 11.020 -1.110 2.113 1.00 0.00 C ATOM 829 O ASP A 51 11.163 0.092 2.245 1.00 0.00 O ATOM 830 CB ASP A 51 11.323 -2.693 4.050 1.00 0.00 C ATOM 831 CG ASP A 51 11.831 -1.777 5.166 1.00 0.00 C ATOM 832 OD1 ASP A 51 11.707 -2.156 6.319 1.00 0.00 O ATOM 833 OD2 ASP A 51 12.334 -0.713 4.848 1.00 0.00 O ATOM 0 H ASP A 51 9.589 -3.940 2.845 1.00 0.00 H new ATOM 0 HA ASP A 51 9.707 -1.246 3.797 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.867 -3.586 4.477 1.00 0.00 H new ATOM 0 HB3 ASP A 51 12.156 -3.025 3.430 1.00 0.00 H new ATOM 838 N LYS A 52 11.477 -1.738 1.047 1.00 0.00 N ATOM 839 CA LYS A 52 12.190 -0.959 -0.030 1.00 0.00 C ATOM 840 C LYS A 52 11.262 0.122 -0.610 1.00 0.00 C ATOM 841 O LYS A 52 11.704 1.211 -0.924 1.00 0.00 O ATOM 842 CB LYS A 52 12.574 -1.965 -1.127 1.00 0.00 C ATOM 843 CG LYS A 52 13.805 -1.454 -1.878 1.00 0.00 C ATOM 844 CD LYS A 52 14.673 -2.640 -2.303 1.00 0.00 C ATOM 845 CE LYS A 52 15.916 -2.128 -3.033 1.00 0.00 C ATOM 846 NZ LYS A 52 16.301 -3.230 -3.958 1.00 0.00 N ATOM 0 H LYS A 52 11.390 -2.740 0.876 1.00 0.00 H new ATOM 0 HA LYS A 52 13.072 -0.459 0.372 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.783 -2.939 -0.685 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.743 -2.100 -1.819 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.498 -0.882 -2.754 1.00 0.00 H new ATOM 0 HG3 LYS A 52 14.378 -0.780 -1.242 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.966 -3.222 -1.429 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.105 -3.305 -2.953 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.702 -1.210 -3.580 1.00 0.00 H new ATOM 0 HE3 LYS A 52 16.720 -1.902 -2.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.148 -2.953 -4.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 16.505 -4.089 -3.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.519 -3.419 -4.618 1.00 0.00 H new ATOM 860 N THR A 53 9.980 -0.160 -0.753 1.00 0.00 N ATOM 861 CA THR A 53 9.048 0.879 -1.314 1.00 0.00 C ATOM 862 C THR A 53 8.448 1.720 -0.175 1.00 0.00 C ATOM 863 O THR A 53 8.320 2.924 -0.296 1.00 0.00 O ATOM 864 CB THR A 53 7.945 0.111 -2.058 1.00 0.00 C ATOM 865 OG1 THR A 53 8.535 -0.722 -3.046 1.00 0.00 O ATOM 866 CG2 THR A 53 6.993 1.102 -2.728 1.00 0.00 C ATOM 0 H THR A 53 9.546 -1.050 -0.509 1.00 0.00 H new ATOM 0 HA THR A 53 9.568 1.564 -1.984 1.00 0.00 H new ATOM 0 HB THR A 53 7.388 -0.502 -1.349 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.711 -1.608 -2.665 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.211 0.556 -3.255 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.541 1.741 -1.970 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.548 1.717 -3.437 1.00 0.00 H new