USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 280 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 187 CYS SG : rot -24:sc= -0.216 USER MOD Set 1.2: A 204 HIS : no HD1:sc= -0.598 K(o=-1.8,f=-3.1) USER MOD Set 1.3: A 207 HIS : no HE2:sc= -1 K(o=-1.8,f=-6.1) USER MOD Set 2.1: A 175 CYS SG : rot -143:sc= 0.339 USER MOD Set 2.2: A 178 HIS : no HD1:sc= -0.899 K(o=-0.18,f=-0.87) USER MOD Set 2.3: A 195 CYS SG : rot -99:sc= 0.184 USER MOD Set 2.4: A 198 CYS SG : rot 128:sc= 0.198 USER MOD Single : A 174 MET CE :methyl -139:sc= -0.0247 (180deg=-1.46) USER MOD Single : A 182 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 184 ASN : amide:sc= -0.176 K(o=-0.18,f=-1.4!) USER MOD Single : A 185 MET CE :methyl -161:sc= -0.0101 (180deg=-0.752) USER MOD Single : A 186 TYR OH : rot 180:sc= -0.752 USER MOD Single : A 189 THR OG1 : rot 180:sc= 0 USER MOD Single : A 192 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 199 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 208 GLN : amide:sc= -0.0808 X(o=-0.081,f=0) USER MOD ----------------------------------------------------------------- ATOM 98 N MET A 174 16.393 5.493 -1.967 1.00 41.43 N ATOM 99 CA MET A 174 17.407 5.185 -0.966 1.00 2.34 C ATOM 100 C MET A 174 18.722 4.782 -1.628 1.00 14.22 C ATOM 101 O MET A 174 18.771 4.678 -2.852 1.00 52.03 O ATOM 102 CB MET A 174 16.922 4.063 -0.046 1.00 2.31 C ATOM 103 CG MET A 174 15.711 4.445 0.791 1.00 61.31 C ATOM 104 SD MET A 174 14.231 3.526 0.327 1.00 13.22 S ATOM 105 CE MET A 174 13.106 4.015 1.634 1.00 1.11 C ATOM 0 HA MET A 174 17.580 6.083 -0.373 1.00 2.34 H new ATOM 0 HB2 MET A 174 16.675 3.190 -0.650 1.00 2.31 H new ATOM 0 HB3 MET A 174 17.736 3.772 0.618 1.00 2.31 H new ATOM 0 HG2 MET A 174 15.930 4.266 1.844 1.00 61.31 H new ATOM 0 HG3 MET A 174 15.521 5.513 0.682 1.00 61.31 H new ATOM 0 HE1 MET A 174 12.530 3.149 1.961 1.00 1.11 H new ATOM 0 HE2 MET A 174 13.675 4.411 2.475 1.00 1.11 H new ATOM 0 HE3 MET A 174 12.428 4.783 1.262 1.00 1.11 H new ATOM 115 N CYS A 175 19.746 4.568 -0.815 1.00 34.53 N ATOM 116 CA CYS A 175 21.046 4.179 -1.335 1.00 54.42 C ATOM 117 C CYS A 175 20.885 2.861 -2.094 1.00 31.52 C ATOM 118 O CYS A 175 19.880 2.159 -1.977 1.00 20.52 O ATOM 119 CB CYS A 175 22.091 4.075 -0.223 1.00 54.32 C ATOM 120 SG CYS A 175 23.665 4.830 -0.772 1.00 12.33 S ATOM 0 H CYS A 175 19.702 4.657 0.200 1.00 34.53 H new ATOM 0 HA CYS A 175 21.413 4.946 -2.017 1.00 54.42 H new ATOM 0 HB2 CYS A 175 21.730 4.578 0.674 1.00 54.32 H new ATOM 0 HB3 CYS A 175 22.252 3.029 0.040 1.00 54.32 H new ATOM 0 HG CYS A 175 24.663 4.141 -0.304 1.00 12.33 H new ATOM 125 N LEU A 176 21.906 2.537 -2.879 1.00 54.25 N ATOM 126 CA LEU A 176 21.904 1.311 -3.670 1.00 25.23 C ATOM 127 C LEU A 176 22.117 0.090 -2.779 1.00 75.14 C ATOM 128 O LEU A 176 21.336 -0.859 -2.817 1.00 34.52 O ATOM 129 CB LEU A 176 22.994 1.370 -4.741 1.00 42.24 C ATOM 130 CG LEU A 176 22.589 1.996 -6.077 1.00 13.03 C ATOM 131 CD1 LEU A 176 23.256 3.351 -6.255 1.00 1.45 C ATOM 132 CD2 LEU A 176 22.943 1.069 -7.230 1.00 42.11 C ATOM 0 H LEU A 176 22.746 3.106 -2.985 1.00 54.25 H new ATOM 0 HA LEU A 176 20.932 1.221 -4.155 1.00 25.23 H new ATOM 0 HB2 LEU A 176 23.839 1.931 -4.341 1.00 42.24 H new ATOM 0 HB3 LEU A 176 23.346 0.356 -4.930 1.00 42.24 H new ATOM 0 HG LEU A 176 21.509 2.143 -6.075 1.00 13.03 H new ATOM 0 HD11 LEU A 176 22.956 3.781 -7.211 1.00 1.45 H new ATOM 0 HD12 LEU A 176 22.951 4.015 -5.446 1.00 1.45 H new ATOM 0 HD13 LEU A 176 24.339 3.229 -6.236 1.00 1.45 H new ATOM 0 HD21 LEU A 176 22.648 1.531 -8.172 1.00 42.11 H new ATOM 0 HD22 LEU A 176 24.018 0.889 -7.235 1.00 42.11 H new ATOM 0 HD23 LEU A 176 22.417 0.122 -7.110 1.00 42.11 H new ATOM 144 N GLU A 177 23.177 0.125 -1.979 1.00 65.41 N ATOM 145 CA GLU A 177 23.491 -0.979 -1.079 1.00 14.41 C ATOM 146 C GLU A 177 22.704 -0.858 0.223 1.00 20.25 C ATOM 147 O GLU A 177 22.259 -1.858 0.788 1.00 45.01 O ATOM 148 CB GLU A 177 24.991 -1.012 -0.780 1.00 71.14 C ATOM 149 CG GLU A 177 25.843 -1.390 -1.981 1.00 54.41 C ATOM 150 CD GLU A 177 27.125 -2.096 -1.587 1.00 61.05 C ATOM 151 OE1 GLU A 177 27.043 -3.172 -0.961 1.00 53.10 O ATOM 152 OE2 GLU A 177 28.213 -1.571 -1.907 1.00 72.35 O ATOM 0 H GLU A 177 23.833 0.905 -1.935 1.00 65.41 H new ATOM 0 HA GLU A 177 23.206 -1.909 -1.571 1.00 14.41 H new ATOM 0 HB2 GLU A 177 25.302 -0.032 -0.418 1.00 71.14 H new ATOM 0 HB3 GLU A 177 25.177 -1.723 0.025 1.00 71.14 H new ATOM 0 HG2 GLU A 177 25.266 -2.036 -2.643 1.00 54.41 H new ATOM 0 HG3 GLU A 177 26.087 -0.491 -2.546 1.00 54.41 H new ATOM 159 N HIS A 178 22.536 0.373 0.694 1.00 12.34 N ATOM 160 CA HIS A 178 21.805 0.625 1.931 1.00 43.42 C ATOM 161 C HIS A 178 20.311 0.775 1.658 1.00 61.12 C ATOM 162 O HIS A 178 19.893 1.658 0.910 1.00 24.12 O ATOM 163 CB HIS A 178 22.338 1.884 2.616 1.00 51.21 C ATOM 164 CG HIS A 178 23.822 1.872 2.819 1.00 3.41 C ATOM 165 ND1 HIS A 178 24.657 2.852 2.323 1.00 13.22 N ATOM 166 CD2 HIS A 178 24.620 0.994 3.470 1.00 74.23 C ATOM 167 CE1 HIS A 178 25.904 2.575 2.659 1.00 61.33 C ATOM 168 NE2 HIS A 178 25.910 1.453 3.356 1.00 34.31 N ATOM 0 H HIS A 178 22.896 1.212 0.238 1.00 12.34 H new ATOM 0 HA HIS A 178 21.953 -0.229 2.592 1.00 43.42 H new ATOM 0 HB2 HIS A 178 22.068 2.755 2.018 1.00 51.21 H new ATOM 0 HB3 HIS A 178 21.848 1.997 3.583 1.00 51.21 H new ATOM 0 HD2 HIS A 178 24.302 0.099 3.984 1.00 74.23 H new ATOM 0 HE1 HIS A 178 26.772 3.166 2.407 1.00 61.33 H new ATOM 0 HE2 HIS A 178 26.737 1.001 3.746 1.00 34.31 H new ATOM 175 N GLU A 179 19.514 -0.095 2.269 1.00 34.14 N ATOM 176 CA GLU A 179 18.067 -0.060 2.089 1.00 13.53 C ATOM 177 C GLU A 179 17.391 0.662 3.252 1.00 64.22 C ATOM 178 O GLU A 179 16.353 1.302 3.080 1.00 22.13 O ATOM 179 CB GLU A 179 17.512 -1.480 1.965 1.00 32.11 C ATOM 180 CG GLU A 179 16.832 -1.754 0.634 1.00 55.24 C ATOM 181 CD GLU A 179 17.143 -3.136 0.094 1.00 53.12 C ATOM 182 OE1 GLU A 179 17.035 -4.113 0.866 1.00 44.43 O ATOM 183 OE2 GLU A 179 17.493 -3.242 -1.100 1.00 13.12 O ATOM 0 H GLU A 179 19.845 -0.832 2.892 1.00 34.14 H new ATOM 0 HA GLU A 179 17.854 0.487 1.171 1.00 13.53 H new ATOM 0 HB2 GLU A 179 18.326 -2.192 2.101 1.00 32.11 H new ATOM 0 HB3 GLU A 179 16.798 -1.654 2.770 1.00 32.11 H new ATOM 0 HG2 GLU A 179 15.754 -1.649 0.753 1.00 55.24 H new ATOM 0 HG3 GLU A 179 17.148 -1.005 -0.092 1.00 55.24 H new ATOM 190 N ASP A 180 17.987 0.553 4.434 1.00 53.12 N ATOM 191 CA ASP A 180 17.444 1.196 5.626 1.00 24.52 C ATOM 192 C ASP A 180 18.116 2.543 5.871 1.00 54.31 C ATOM 193 O ASP A 180 18.318 2.946 7.015 1.00 4.23 O ATOM 194 CB ASP A 180 17.626 0.291 6.846 1.00 63.01 C ATOM 195 CG ASP A 180 16.559 0.518 7.898 1.00 10.54 C ATOM 196 OD1 ASP A 180 15.388 0.732 7.521 1.00 24.12 O ATOM 197 OD2 ASP A 180 16.896 0.481 9.101 1.00 34.11 O ATOM 0 H ASP A 180 18.846 0.026 4.593 1.00 53.12 H new ATOM 0 HA ASP A 180 16.380 1.366 5.465 1.00 24.52 H new ATOM 0 HB2 ASP A 180 17.603 -0.751 6.528 1.00 63.01 H new ATOM 0 HB3 ASP A 180 18.608 0.469 7.284 1.00 63.01 H new ATOM 202 N GLU A 181 18.459 3.233 4.788 1.00 73.02 N ATOM 203 CA GLU A 181 19.109 4.534 4.887 1.00 4.12 C ATOM 204 C GLU A 181 18.820 5.383 3.653 1.00 70.24 C ATOM 205 O GLU A 181 19.557 5.337 2.666 1.00 35.22 O ATOM 206 CB GLU A 181 20.620 4.362 5.058 1.00 1.42 C ATOM 207 CG GLU A 181 21.042 4.076 6.489 1.00 25.51 C ATOM 208 CD GLU A 181 21.504 2.645 6.687 1.00 62.53 C ATOM 209 OE1 GLU A 181 22.287 2.154 5.846 1.00 62.12 O ATOM 210 OE2 GLU A 181 21.083 2.016 7.680 1.00 72.32 O ATOM 0 H GLU A 181 18.298 2.913 3.833 1.00 73.02 H new ATOM 0 HA GLU A 181 18.707 5.046 5.761 1.00 4.12 H new ATOM 0 HB2 GLU A 181 20.959 3.547 4.418 1.00 1.42 H new ATOM 0 HB3 GLU A 181 21.121 5.267 4.714 1.00 1.42 H new ATOM 0 HG2 GLU A 181 21.847 4.756 6.769 1.00 25.51 H new ATOM 0 HG3 GLU A 181 20.206 4.280 7.158 1.00 25.51 H new ATOM 217 N LYS A 182 17.743 6.158 3.713 1.00 73.32 N ATOM 218 CA LYS A 182 17.354 7.017 2.602 1.00 55.51 C ATOM 219 C LYS A 182 18.479 7.979 2.238 1.00 43.32 C ATOM 220 O LYS A 182 19.242 8.413 3.101 1.00 3.54 O ATOM 221 CB LYS A 182 16.090 7.805 2.957 1.00 22.22 C ATOM 222 CG LYS A 182 14.854 6.936 3.106 1.00 35.35 C ATOM 223 CD LYS A 182 13.667 7.738 3.617 1.00 63.51 C ATOM 224 CE LYS A 182 12.351 7.174 3.103 1.00 71.43 C ATOM 225 NZ LYS A 182 11.222 8.121 3.315 1.00 30.22 N ATOM 0 H LYS A 182 17.123 6.209 4.521 1.00 73.32 H new ATOM 0 HA LYS A 182 17.149 6.382 1.740 1.00 55.51 H new ATOM 0 HB2 LYS A 182 16.258 8.345 3.888 1.00 22.22 H new ATOM 0 HB3 LYS A 182 15.908 8.551 2.184 1.00 22.22 H new ATOM 0 HG2 LYS A 182 14.605 6.488 2.144 1.00 35.35 H new ATOM 0 HG3 LYS A 182 15.064 6.117 3.794 1.00 35.35 H new ATOM 0 HD2 LYS A 182 13.665 7.733 4.707 1.00 63.51 H new ATOM 0 HD3 LYS A 182 13.766 8.777 3.303 1.00 63.51 H new ATOM 0 HE2 LYS A 182 12.442 6.950 2.040 1.00 71.43 H new ATOM 0 HE3 LYS A 182 12.136 6.233 3.610 1.00 71.43 H new ATOM 0 HZ1 LYS A 182 10.343 7.700 2.952 1.00 30.22 H new ATOM 0 HZ2 LYS A 182 11.118 8.316 4.331 1.00 30.22 H new ATOM 0 HZ3 LYS A 182 11.415 9.010 2.810 1.00 30.22 H new ATOM 239 N VAL A 183 18.578 8.310 0.954 1.00 32.34 N ATOM 240 CA VAL A 183 19.609 9.223 0.477 1.00 13.41 C ATOM 241 C VAL A 183 19.617 10.516 1.286 1.00 33.54 C ATOM 242 O VAL A 183 18.723 10.756 2.098 1.00 52.15 O ATOM 243 CB VAL A 183 19.410 9.566 -1.012 1.00 63.30 C ATOM 244 CG1 VAL A 183 19.642 8.336 -1.877 1.00 53.04 C ATOM 245 CG2 VAL A 183 18.021 10.138 -1.246 1.00 11.42 C ATOM 0 H VAL A 183 17.956 7.959 0.226 1.00 32.34 H new ATOM 0 HA VAL A 183 20.564 8.713 0.602 1.00 13.41 H new ATOM 0 HB VAL A 183 20.141 10.324 -1.294 1.00 63.30 H new ATOM 0 HG11 VAL A 183 19.497 8.596 -2.926 1.00 53.04 H new ATOM 0 HG12 VAL A 183 20.660 7.974 -1.730 1.00 53.04 H new ATOM 0 HG13 VAL A 183 18.935 7.555 -1.596 1.00 53.04 H new ATOM 0 HG21 VAL A 183 17.898 10.374 -2.303 1.00 11.42 H new ATOM 0 HG22 VAL A 183 17.271 9.405 -0.949 1.00 11.42 H new ATOM 0 HG23 VAL A 183 17.897 11.045 -0.654 1.00 11.42 H new ATOM 255 N ASN A 184 20.631 11.343 1.060 1.00 12.53 N ATOM 256 CA ASN A 184 20.755 12.612 1.769 1.00 34.13 C ATOM 257 C ASN A 184 21.057 13.750 0.799 1.00 50.32 C ATOM 258 O ASN A 184 20.537 14.856 0.942 1.00 42.00 O ATOM 259 CB ASN A 184 21.856 12.523 2.827 1.00 4.22 C ATOM 260 CG ASN A 184 21.531 13.330 4.069 1.00 23.01 C ATOM 261 OD1 ASN A 184 20.369 13.450 4.459 1.00 43.12 O ATOM 262 ND2 ASN A 184 22.559 13.889 4.697 1.00 32.12 N ATOM 0 H ASN A 184 21.379 11.158 0.392 1.00 12.53 H new ATOM 0 HA ASN A 184 19.804 12.820 2.260 1.00 34.13 H new ATOM 0 HB2 ASN A 184 22.006 11.480 3.104 1.00 4.22 H new ATOM 0 HB3 ASN A 184 22.795 12.878 2.402 1.00 4.22 H new ATOM 0 HD21 ASN A 184 22.402 14.444 5.538 1.00 32.12 H new ATOM 0 HD22 ASN A 184 23.505 13.763 4.338 1.00 32.12 H new ATOM 269 N MET A 185 21.901 13.469 -0.189 1.00 11.45 N ATOM 270 CA MET A 185 22.271 14.469 -1.184 1.00 2.13 C ATOM 271 C MET A 185 22.916 13.813 -2.400 1.00 65.34 C ATOM 272 O MET A 185 22.902 12.589 -2.538 1.00 11.23 O ATOM 273 CB MET A 185 23.230 15.495 -0.575 1.00 64.52 C ATOM 274 CG MET A 185 22.792 16.935 -0.783 1.00 32.31 C ATOM 275 SD MET A 185 23.136 17.979 0.646 1.00 72.32 S ATOM 276 CE MET A 185 21.622 17.783 1.582 1.00 52.12 C ATOM 0 H MET A 185 22.341 12.558 -0.322 1.00 11.45 H new ATOM 0 HA MET A 185 21.363 14.978 -1.507 1.00 2.13 H new ATOM 0 HB2 MET A 185 23.323 15.303 0.494 1.00 64.52 H new ATOM 0 HB3 MET A 185 24.220 15.358 -1.011 1.00 64.52 H new ATOM 0 HG2 MET A 185 23.300 17.343 -1.657 1.00 32.31 H new ATOM 0 HG3 MET A 185 21.723 16.958 -0.996 1.00 32.31 H new ATOM 0 HE1 MET A 185 21.529 18.599 2.299 1.00 52.12 H new ATOM 0 HE2 MET A 185 20.770 17.798 0.903 1.00 52.12 H new ATOM 0 HE3 MET A 185 21.644 16.833 2.115 1.00 52.12 H new ATOM 286 N TYR A 186 23.481 14.633 -3.280 1.00 35.44 N ATOM 287 CA TYR A 186 24.128 14.132 -4.486 1.00 22.41 C ATOM 288 C TYR A 186 25.579 14.597 -4.559 1.00 10.33 C ATOM 289 O TYR A 186 25.831 15.799 -4.492 1.00 23.33 O ATOM 290 CB TYR A 186 23.369 14.596 -5.729 1.00 54.33 C ATOM 291 CG TYR A 186 24.218 14.633 -6.980 1.00 23.30 C ATOM 292 CD1 TYR A 186 24.689 13.460 -7.558 1.00 12.25 C ATOM 293 CD2 TYR A 186 24.550 15.840 -7.582 1.00 4.30 C ATOM 294 CE1 TYR A 186 25.466 13.489 -8.699 1.00 51.54 C ATOM 295 CE2 TYR A 186 25.325 15.878 -8.725 1.00 64.32 C ATOM 296 CZ TYR A 186 25.781 14.700 -9.280 1.00 21.30 C ATOM 297 OH TYR A 186 26.555 14.734 -10.418 1.00 31.22 O ATOM 0 H TYR A 186 23.504 15.648 -3.180 1.00 35.44 H new ATOM 0 HA TYR A 186 24.116 13.043 -4.448 1.00 22.41 H new ATOM 0 HB2 TYR A 186 22.521 13.932 -5.895 1.00 54.33 H new ATOM 0 HB3 TYR A 186 22.963 15.591 -5.546 1.00 54.33 H new ATOM 0 HD1 TYR A 186 24.443 12.510 -7.107 1.00 12.25 H new ATOM 0 HD2 TYR A 186 24.196 16.764 -7.149 1.00 4.30 H new ATOM 0 HE1 TYR A 186 25.825 12.568 -9.134 1.00 51.54 H new ATOM 0 HE2 TYR A 186 25.573 16.825 -9.182 1.00 64.32 H new ATOM 0 HH TYR A 186 26.683 15.664 -10.699 1.00 31.22 H new ATOM 307 N CYS A 187 26.491 13.646 -4.694 1.00 62.33 N ATOM 308 CA CYS A 187 27.905 13.971 -4.776 1.00 21.53 C ATOM 309 C CYS A 187 28.234 14.328 -6.226 1.00 54.14 C ATOM 310 O CYS A 187 28.234 13.485 -7.123 1.00 12.30 O ATOM 311 CB CYS A 187 28.779 12.826 -4.259 1.00 30.02 C ATOM 312 SG CYS A 187 29.696 13.362 -2.769 1.00 45.43 S ATOM 0 H CYS A 187 26.279 12.650 -4.749 1.00 62.33 H new ATOM 0 HA CYS A 187 28.121 14.826 -4.135 1.00 21.53 H new ATOM 0 HB2 CYS A 187 28.158 11.962 -4.023 1.00 30.02 H new ATOM 0 HB3 CYS A 187 29.479 12.513 -5.034 1.00 30.02 H new ATOM 0 HG CYS A 187 29.815 14.657 -2.775 1.00 45.43 H new ATOM 317 N VAL A 188 28.515 15.610 -6.438 1.00 42.01 N ATOM 318 CA VAL A 188 28.849 16.110 -7.767 1.00 4.32 C ATOM 319 C VAL A 188 30.268 15.713 -8.162 1.00 75.02 C ATOM 320 O VAL A 188 30.525 15.341 -9.308 1.00 2.24 O ATOM 321 CB VAL A 188 28.717 17.643 -7.840 1.00 41.03 C ATOM 322 CG1 VAL A 188 29.068 18.143 -9.233 1.00 0.31 C ATOM 323 CG2 VAL A 188 27.313 18.075 -7.446 1.00 40.20 C ATOM 0 H VAL A 188 28.518 16.321 -5.707 1.00 42.01 H new ATOM 0 HA VAL A 188 28.141 15.659 -8.462 1.00 4.32 H new ATOM 0 HB VAL A 188 29.420 18.086 -7.134 1.00 41.03 H new ATOM 0 HG11 VAL A 188 28.969 19.228 -9.266 1.00 0.31 H new ATOM 0 HG12 VAL A 188 30.095 17.865 -9.471 1.00 0.31 H new ATOM 0 HG13 VAL A 188 28.392 17.695 -9.961 1.00 0.31 H new ATOM 0 HG21 VAL A 188 27.237 19.161 -7.503 1.00 40.20 H new ATOM 0 HG22 VAL A 188 26.590 17.624 -8.125 1.00 40.20 H new ATOM 0 HG23 VAL A 188 27.105 17.750 -6.427 1.00 40.20 H new ATOM 333 N THR A 189 31.187 15.795 -7.205 1.00 11.11 N ATOM 334 CA THR A 189 32.581 15.447 -7.452 1.00 42.35 C ATOM 335 C THR A 189 32.698 14.067 -8.089 1.00 11.54 C ATOM 336 O THR A 189 33.453 13.875 -9.043 1.00 4.33 O ATOM 337 CB THR A 189 33.405 15.473 -6.152 1.00 64.13 C ATOM 338 OG1 THR A 189 34.725 14.973 -6.399 1.00 12.41 O ATOM 339 CG2 THR A 189 32.736 14.638 -5.070 1.00 41.42 C ATOM 0 H THR A 189 30.991 16.099 -6.251 1.00 11.11 H new ATOM 0 HA THR A 189 32.977 16.195 -8.138 1.00 42.35 H new ATOM 0 HB THR A 189 33.466 16.505 -5.807 1.00 64.13 H new ATOM 0 HG1 THR A 189 35.244 14.994 -5.568 1.00 12.41 H new ATOM 0 HG21 THR A 189 33.337 14.672 -4.161 1.00 41.42 H new ATOM 0 HG22 THR A 189 31.743 15.038 -4.864 1.00 41.42 H new ATOM 0 HG23 THR A 189 32.648 13.606 -5.409 1.00 41.42 H new ATOM 347 N ASP A 190 31.947 13.110 -7.557 1.00 12.24 N ATOM 348 CA ASP A 190 31.966 11.746 -8.074 1.00 12.10 C ATOM 349 C ASP A 190 30.801 11.514 -9.032 1.00 64.21 C ATOM 350 O ASP A 190 30.798 10.548 -9.797 1.00 20.03 O ATOM 351 CB ASP A 190 31.905 10.740 -6.924 1.00 14.31 C ATOM 352 CG ASP A 190 32.873 11.079 -5.808 1.00 31.23 C ATOM 353 OD1 ASP A 190 34.097 10.998 -6.039 1.00 50.52 O ATOM 354 OD2 ASP A 190 32.407 11.422 -4.701 1.00 12.45 O ATOM 0 H ASP A 190 31.317 13.253 -6.768 1.00 12.24 H new ATOM 0 HA ASP A 190 32.898 11.603 -8.621 1.00 12.10 H new ATOM 0 HB2 ASP A 190 30.891 10.709 -6.525 1.00 14.31 H new ATOM 0 HB3 ASP A 190 32.128 9.743 -7.305 1.00 14.31 H new ATOM 359 N ASP A 191 29.816 12.402 -8.984 1.00 61.12 N ATOM 360 CA ASP A 191 28.645 12.293 -9.848 1.00 43.34 C ATOM 361 C ASP A 191 27.855 11.027 -9.535 1.00 45.25 C ATOM 362 O ASP A 191 27.647 10.184 -10.407 1.00 72.33 O ATOM 363 CB ASP A 191 29.068 12.296 -11.318 1.00 40.32 C ATOM 364 CG ASP A 191 27.943 12.716 -12.244 1.00 22.14 C ATOM 365 OD1 ASP A 191 26.804 12.243 -12.044 1.00 5.51 O ATOM 366 OD2 ASP A 191 28.201 13.516 -13.168 1.00 23.13 O ATOM 0 H ASP A 191 29.804 13.206 -8.356 1.00 61.12 H new ATOM 0 HA ASP A 191 28.004 13.154 -9.661 1.00 43.34 H new ATOM 0 HB2 ASP A 191 29.913 12.972 -11.448 1.00 40.32 H new ATOM 0 HB3 ASP A 191 29.411 11.299 -11.596 1.00 40.32 H new ATOM 371 N GLN A 192 27.419 10.901 -8.287 1.00 32.24 N ATOM 372 CA GLN A 192 26.654 9.736 -7.859 1.00 71.41 C ATOM 373 C GLN A 192 25.939 10.008 -6.540 1.00 1.44 C ATOM 374 O GLN A 192 26.574 10.322 -5.531 1.00 61.31 O ATOM 375 CB GLN A 192 27.572 8.521 -7.715 1.00 32.32 C ATOM 376 CG GLN A 192 26.867 7.288 -7.173 1.00 25.32 C ATOM 377 CD GLN A 192 26.933 6.111 -8.127 1.00 23.44 C ATOM 378 OE1 GLN A 192 27.575 5.100 -7.841 1.00 10.43 O ATOM 379 NE2 GLN A 192 26.267 6.236 -9.269 1.00 4.43 N ATOM 0 H GLN A 192 27.582 11.591 -7.554 1.00 32.24 H new ATOM 0 HA GLN A 192 25.903 9.526 -8.621 1.00 71.41 H new ATOM 0 HB2 GLN A 192 28.004 8.285 -8.688 1.00 32.32 H new ATOM 0 HB3 GLN A 192 28.399 8.777 -7.053 1.00 32.32 H new ATOM 0 HG2 GLN A 192 27.318 7.005 -6.222 1.00 25.32 H new ATOM 0 HG3 GLN A 192 25.823 7.530 -6.972 1.00 25.32 H new ATOM 0 HE21 GLN A 192 25.748 7.092 -9.466 1.00 4.43 H new ATOM 0 HE22 GLN A 192 26.275 5.476 -9.950 1.00 4.43 H new ATOM 388 N LEU A 193 24.617 9.888 -6.553 1.00 71.41 N ATOM 389 CA LEU A 193 23.814 10.121 -5.357 1.00 25.54 C ATOM 390 C LEU A 193 24.357 9.324 -4.174 1.00 35.53 C ATOM 391 O LEU A 193 24.910 8.237 -4.347 1.00 11.41 O ATOM 392 CB LEU A 193 22.355 9.743 -5.615 1.00 53.25 C ATOM 393 CG LEU A 193 21.312 10.787 -5.217 1.00 74.30 C ATOM 394 CD1 LEU A 193 20.094 10.698 -6.124 1.00 42.13 C ATOM 395 CD2 LEU A 193 20.907 10.608 -3.761 1.00 14.40 C ATOM 0 H LEU A 193 24.077 9.630 -7.379 1.00 71.41 H new ATOM 0 HA LEU A 193 23.869 11.182 -5.113 1.00 25.54 H new ATOM 0 HB2 LEU A 193 22.238 9.528 -6.677 1.00 53.25 H new ATOM 0 HB3 LEU A 193 22.139 8.820 -5.078 1.00 53.25 H new ATOM 0 HG LEU A 193 21.755 11.776 -5.332 1.00 74.30 H new ATOM 0 HD11 LEU A 193 19.362 11.449 -5.825 1.00 42.13 H new ATOM 0 HD12 LEU A 193 20.395 10.875 -7.156 1.00 42.13 H new ATOM 0 HD13 LEU A 193 19.650 9.706 -6.041 1.00 42.13 H new ATOM 0 HD21 LEU A 193 20.164 11.360 -3.495 1.00 14.40 H new ATOM 0 HD22 LEU A 193 20.483 9.614 -3.621 1.00 14.40 H new ATOM 0 HD23 LEU A 193 21.783 10.722 -3.123 1.00 14.40 H new ATOM 407 N ILE A 194 24.192 9.870 -2.974 1.00 54.42 N ATOM 408 CA ILE A 194 24.662 9.209 -1.763 1.00 14.11 C ATOM 409 C ILE A 194 23.713 9.460 -0.596 1.00 11.35 C ATOM 410 O ILE A 194 22.705 10.143 -0.774 1.00 65.34 O ATOM 411 CB ILE A 194 26.074 9.684 -1.374 1.00 15.41 C ATOM 412 CG1 ILE A 194 26.120 11.212 -1.305 1.00 42.54 C ATOM 413 CG2 ILE A 194 27.101 9.161 -2.367 1.00 10.35 C ATOM 414 CD1 ILE A 194 26.474 11.745 0.065 1.00 12.50 C ATOM 0 H ILE A 194 23.736 10.768 -2.814 1.00 54.42 H new ATOM 0 HA ILE A 194 24.694 8.141 -1.979 1.00 14.11 H new ATOM 0 HB ILE A 194 26.317 9.287 -0.388 1.00 15.41 H new ATOM 0 HG12 ILE A 194 26.849 11.578 -2.028 1.00 42.54 H new ATOM 0 HG13 ILE A 194 25.150 11.610 -1.601 1.00 42.54 H new ATOM 0 HG21 ILE A 194 28.094 9.505 -2.079 1.00 10.35 H new ATOM 0 HG22 ILE A 194 27.082 8.071 -2.371 1.00 10.35 H new ATOM 0 HG23 ILE A 194 26.864 9.531 -3.364 1.00 10.35 H new ATOM 0 HD11 ILE A 194 26.488 12.835 0.039 1.00 12.50 H new ATOM 0 HD12 ILE A 194 25.732 11.409 0.789 1.00 12.50 H new ATOM 0 HD13 ILE A 194 27.458 11.376 0.356 1.00 12.50 H new ATOM 426 N CYS A 195 24.052 8.911 0.561 1.00 14.32 N ATOM 427 CA CYS A 195 23.225 9.085 1.743 1.00 72.30 C ATOM 428 C CYS A 195 24.113 9.587 2.883 1.00 52.44 C ATOM 429 O CYS A 195 25.301 9.860 2.712 1.00 74.32 O ATOM 430 CB CYS A 195 22.494 7.793 2.116 1.00 12.23 C ATOM 431 SG CYS A 195 23.700 6.521 2.641 1.00 74.14 S ATOM 0 H CYS A 195 24.888 8.345 0.705 1.00 14.32 H new ATOM 0 HA CYS A 195 22.447 9.821 1.540 1.00 72.30 H new ATOM 0 HB2 CYS A 195 21.784 7.986 2.920 1.00 12.23 H new ATOM 0 HB3 CYS A 195 21.919 7.431 1.263 1.00 12.23 H new ATOM 0 HG CYS A 195 23.937 5.713 1.651 1.00 74.14 H new ATOM 436 N ALA A 196 23.506 9.704 4.058 1.00 33.24 N ATOM 437 CA ALA A 196 24.217 10.168 5.244 1.00 62.32 C ATOM 438 C ALA A 196 25.176 9.100 5.760 1.00 35.32 C ATOM 439 O ALA A 196 26.246 9.412 6.282 1.00 5.22 O ATOM 440 CB ALA A 196 23.229 10.564 6.331 1.00 44.42 C ATOM 0 H ALA A 196 22.523 9.484 4.215 1.00 33.24 H new ATOM 0 HA ALA A 196 24.804 11.044 4.967 1.00 62.32 H new ATOM 0 HB1 ALA A 196 23.774 10.908 7.210 1.00 44.42 H new ATOM 0 HB2 ALA A 196 22.587 11.365 5.965 1.00 44.42 H new ATOM 0 HB3 ALA A 196 22.617 9.702 6.598 1.00 44.42 H new ATOM 446 N LEU A 197 24.784 7.839 5.613 1.00 44.02 N ATOM 447 CA LEU A 197 25.609 6.724 6.065 1.00 1.33 C ATOM 448 C LEU A 197 26.849 6.572 5.190 1.00 10.42 C ATOM 449 O LEU A 197 27.824 5.963 5.627 1.00 54.13 O ATOM 450 CB LEU A 197 24.799 5.426 6.051 1.00 2.35 C ATOM 451 CG LEU A 197 25.372 4.269 6.870 1.00 11.34 C ATOM 452 CD1 LEU A 197 24.370 3.808 7.917 1.00 71.52 C ATOM 453 CD2 LEU A 197 25.765 3.114 5.961 1.00 53.55 C ATOM 0 H LEU A 197 23.900 7.563 5.185 1.00 44.02 H new ATOM 0 HA LEU A 197 25.931 6.934 7.085 1.00 1.33 H new ATOM 0 HB2 LEU A 197 23.796 5.643 6.418 1.00 2.35 H new ATOM 0 HB3 LEU A 197 24.696 5.097 5.017 1.00 2.35 H new ATOM 0 HG LEU A 197 26.267 4.622 7.383 1.00 11.34 H new ATOM 0 HD11 LEU A 197 24.796 2.984 8.490 1.00 71.52 H new ATOM 0 HD12 LEU A 197 24.138 4.635 8.588 1.00 71.52 H new ATOM 0 HD13 LEU A 197 23.457 3.474 7.424 1.00 71.52 H new ATOM 0 HD21 LEU A 197 26.171 2.300 6.562 1.00 53.55 H new ATOM 0 HD22 LEU A 197 24.887 2.762 5.419 1.00 53.55 H new ATOM 0 HD23 LEU A 197 26.519 3.451 5.250 1.00 53.55 H new ATOM 465 N CYS A 198 26.786 7.126 3.987 1.00 2.35 N ATOM 466 CA CYS A 198 27.909 7.048 3.068 1.00 1.44 C ATOM 467 C CYS A 198 28.920 8.131 3.452 1.00 42.12 C ATOM 468 O CYS A 198 30.135 7.956 3.350 1.00 12.23 O ATOM 469 CB CYS A 198 27.458 7.177 1.612 1.00 4.44 C ATOM 470 SG CYS A 198 26.985 5.536 0.955 1.00 4.41 S ATOM 0 H CYS A 198 25.975 7.630 3.628 1.00 2.35 H new ATOM 0 HA CYS A 198 28.381 6.068 3.147 1.00 1.44 H new ATOM 0 HB2 CYS A 198 26.613 7.862 1.544 1.00 4.44 H new ATOM 0 HB3 CYS A 198 28.262 7.601 1.010 1.00 4.44 H new ATOM 0 HG CYS A 198 25.799 5.605 0.427 1.00 4.41 H new ATOM 475 N LYS A 199 28.389 9.264 3.898 1.00 75.34 N ATOM 476 CA LYS A 199 29.218 10.391 4.305 1.00 62.42 C ATOM 477 C LYS A 199 29.829 10.147 5.681 1.00 5.34 C ATOM 478 O LYS A 199 30.764 10.838 6.088 1.00 21.23 O ATOM 479 CB LYS A 199 28.392 11.679 4.323 1.00 14.10 C ATOM 480 CG LYS A 199 27.825 12.057 2.966 1.00 41.32 C ATOM 481 CD LYS A 199 27.258 13.467 2.971 1.00 70.30 C ATOM 482 CE LYS A 199 28.362 14.512 2.952 1.00 51.11 C ATOM 483 NZ LYS A 199 27.815 15.897 3.002 1.00 51.01 N ATOM 0 H LYS A 199 27.386 9.426 3.987 1.00 75.34 H new ATOM 0 HA LYS A 199 30.026 10.496 3.581 1.00 62.42 H new ATOM 0 HB2 LYS A 199 27.571 11.564 5.031 1.00 14.10 H new ATOM 0 HB3 LYS A 199 29.016 12.496 4.687 1.00 14.10 H new ATOM 0 HG2 LYS A 199 28.607 11.981 2.210 1.00 41.32 H new ATOM 0 HG3 LYS A 199 27.043 11.350 2.688 1.00 41.32 H new ATOM 0 HD2 LYS A 199 26.612 13.603 2.104 1.00 70.30 H new ATOM 0 HD3 LYS A 199 26.638 13.608 3.856 1.00 70.30 H new ATOM 0 HE2 LYS A 199 29.027 14.353 3.801 1.00 51.11 H new ATOM 0 HE3 LYS A 199 28.962 14.391 2.050 1.00 51.11 H new ATOM 0 HZ1 LYS A 199 28.599 16.581 2.987 1.00 51.01 H new ATOM 0 HZ2 LYS A 199 27.200 16.057 2.179 1.00 51.01 H new ATOM 0 HZ3 LYS A 199 27.264 16.021 3.875 1.00 51.01 H new ATOM 497 N LEU A 200 29.296 9.161 6.394 1.00 5.01 N ATOM 498 CA LEU A 200 29.791 8.824 7.724 1.00 64.41 C ATOM 499 C LEU A 200 30.614 7.540 7.690 1.00 2.43 C ATOM 500 O LEU A 200 31.691 7.464 8.282 1.00 3.23 O ATOM 501 CB LEU A 200 28.624 8.669 8.701 1.00 61.04 C ATOM 502 CG LEU A 200 28.780 9.369 10.050 1.00 33.21 C ATOM 503 CD1 LEU A 200 28.762 10.880 9.874 1.00 71.13 C ATOM 504 CD2 LEU A 200 27.684 8.929 11.010 1.00 72.22 C ATOM 0 H LEU A 200 28.521 8.581 6.073 1.00 5.01 H new ATOM 0 HA LEU A 200 30.434 9.637 8.061 1.00 64.41 H new ATOM 0 HB2 LEU A 200 27.722 9.047 8.220 1.00 61.04 H new ATOM 0 HB3 LEU A 200 28.467 7.606 8.882 1.00 61.04 H new ATOM 0 HG LEU A 200 29.743 9.085 10.475 1.00 33.21 H new ATOM 0 HD11 LEU A 200 28.874 11.361 10.846 1.00 71.13 H new ATOM 0 HD12 LEU A 200 29.583 11.180 9.223 1.00 71.13 H new ATOM 0 HD13 LEU A 200 27.815 11.183 9.427 1.00 71.13 H new ATOM 0 HD21 LEU A 200 27.811 9.438 11.965 1.00 72.22 H new ATOM 0 HD22 LEU A 200 26.710 9.182 10.591 1.00 72.22 H new ATOM 0 HD23 LEU A 200 27.745 7.851 11.162 1.00 72.22 H new ATOM 516 N VAL A 201 30.102 6.533 6.991 1.00 72.41 N ATOM 517 CA VAL A 201 30.791 5.253 6.875 1.00 10.14 C ATOM 518 C VAL A 201 31.728 5.240 5.673 1.00 33.33 C ATOM 519 O VAL A 201 32.857 4.759 5.757 1.00 12.25 O ATOM 520 CB VAL A 201 29.792 4.087 6.749 1.00 42.12 C ATOM 521 CG1 VAL A 201 30.526 2.755 6.731 1.00 71.51 C ATOM 522 CG2 VAL A 201 28.777 4.131 7.880 1.00 15.11 C ATOM 0 H VAL A 201 29.211 6.578 6.496 1.00 72.41 H new ATOM 0 HA VAL A 201 31.374 5.123 7.787 1.00 10.14 H new ATOM 0 HB VAL A 201 29.255 4.191 5.806 1.00 42.12 H new ATOM 0 HG11 VAL A 201 29.804 1.943 6.642 1.00 71.51 H new ATOM 0 HG12 VAL A 201 31.210 2.728 5.883 1.00 71.51 H new ATOM 0 HG13 VAL A 201 31.091 2.638 7.656 1.00 71.51 H new ATOM 0 HG21 VAL A 201 28.079 3.300 7.775 1.00 15.11 H new ATOM 0 HG22 VAL A 201 29.294 4.052 8.836 1.00 15.11 H new ATOM 0 HG23 VAL A 201 28.229 5.072 7.841 1.00 15.11 H new ATOM 532 N GLY A 202 31.250 5.771 4.551 1.00 31.02 N ATOM 533 CA GLY A 202 32.057 5.809 3.346 1.00 1.42 C ATOM 534 C GLY A 202 33.146 6.862 3.412 1.00 73.11 C ATOM 535 O GLY A 202 33.750 7.075 4.463 1.00 54.43 O ATOM 0 H GLY A 202 30.318 6.175 4.456 1.00 31.02 H new ATOM 0 HA2 GLY A 202 32.510 4.831 3.185 1.00 1.42 H new ATOM 0 HA3 GLY A 202 31.415 6.008 2.488 1.00 1.42 H new ATOM 539 N ARG A 203 33.399 7.521 2.285 1.00 33.33 N ATOM 540 CA ARG A 203 34.425 8.554 2.218 1.00 20.35 C ATOM 541 C ARG A 203 33.867 9.836 1.607 1.00 12.02 C ATOM 542 O ARG A 203 34.610 10.651 1.062 1.00 2.21 O ATOM 543 CB ARG A 203 35.619 8.064 1.398 1.00 62.21 C ATOM 544 CG ARG A 203 36.576 7.182 2.183 1.00 64.51 C ATOM 545 CD ARG A 203 37.964 7.175 1.562 1.00 44.00 C ATOM 546 NE ARG A 203 38.816 8.224 2.115 1.00 22.02 N ATOM 547 CZ ARG A 203 40.142 8.220 2.021 1.00 34.04 C ATOM 548 NH1 ARG A 203 40.763 7.227 1.399 1.00 53.41 N ATOM 549 NH2 ARG A 203 40.848 9.210 2.551 1.00 42.04 N ATOM 0 H ARG A 203 32.907 7.357 1.406 1.00 33.33 H new ATOM 0 HA ARG A 203 34.755 8.770 3.234 1.00 20.35 H new ATOM 0 HB2 ARG A 203 35.253 7.509 0.534 1.00 62.21 H new ATOM 0 HB3 ARG A 203 36.164 8.926 1.015 1.00 62.21 H new ATOM 0 HG2 ARG A 203 36.638 7.537 3.212 1.00 64.51 H new ATOM 0 HG3 ARG A 203 36.187 6.164 2.220 1.00 64.51 H new ATOM 0 HD2 ARG A 203 38.431 6.204 1.728 1.00 44.00 H new ATOM 0 HD3 ARG A 203 37.879 7.308 0.483 1.00 44.00 H new ATOM 0 HE ARG A 203 38.369 9.002 2.600 1.00 22.02 H new ATOM 0 HH11 ARG A 203 40.223 6.464 0.991 1.00 53.41 H new ATOM 0 HH12 ARG A 203 41.781 7.227 1.328 1.00 53.41 H new ATOM 0 HH21 ARG A 203 40.373 9.975 3.031 1.00 42.04 H new ATOM 0 HH22 ARG A 203 41.865 9.206 2.479 1.00 42.04 H new ATOM 563 N HIS A 204 32.552 10.007 1.703 1.00 13.21 N ATOM 564 CA HIS A 204 31.893 11.190 1.160 1.00 73.25 C ATOM 565 C HIS A 204 31.724 12.260 2.234 1.00 61.23 C ATOM 566 O HIS A 204 30.704 12.947 2.284 1.00 30.30 O ATOM 567 CB HIS A 204 30.530 10.818 0.575 1.00 20.51 C ATOM 568 CG HIS A 204 30.585 9.675 -0.391 1.00 60.22 C ATOM 569 ND1 HIS A 204 30.828 9.839 -1.738 1.00 71.22 N ATOM 570 CD2 HIS A 204 30.429 8.343 -0.199 1.00 15.21 C ATOM 571 CE1 HIS A 204 30.817 8.659 -2.333 1.00 52.12 C ATOM 572 NE2 HIS A 204 30.577 7.735 -1.421 1.00 35.32 N ATOM 0 H HIS A 204 31.922 9.342 2.151 1.00 13.21 H new ATOM 0 HA HIS A 204 32.522 11.593 0.367 1.00 73.25 H new ATOM 0 HB2 HIS A 204 29.852 10.563 1.389 1.00 20.51 H new ATOM 0 HB3 HIS A 204 30.110 11.689 0.071 1.00 20.51 H new ATOM 0 HD2 HIS A 204 30.226 7.851 0.741 1.00 15.21 H new ATOM 0 HE1 HIS A 204 30.977 8.481 -3.386 1.00 52.12 H new ATOM 0 HE2 HIS A 204 30.512 6.732 -1.596 1.00 35.32 H new ATOM 579 N ARG A 205 32.729 12.394 3.092 1.00 24.11 N ATOM 580 CA ARG A 205 32.691 13.378 4.167 1.00 11.44 C ATOM 581 C ARG A 205 33.373 14.675 3.741 1.00 0.22 C ATOM 582 O ARG A 205 32.964 15.765 4.144 1.00 65.41 O ATOM 583 CB ARG A 205 33.366 12.822 5.421 1.00 24.35 C ATOM 584 CG ARG A 205 32.836 13.419 6.715 1.00 41.44 C ATOM 585 CD ARG A 205 33.963 13.961 7.581 1.00 63.00 C ATOM 586 NE ARG A 205 33.661 13.847 9.006 1.00 42.21 N ATOM 587 CZ ARG A 205 34.373 14.439 9.958 1.00 45.22 C ATOM 588 NH1 ARG A 205 35.424 15.183 9.638 1.00 14.52 N ATOM 589 NH2 ARG A 205 34.036 14.288 11.232 1.00 61.23 N ATOM 0 H ARG A 205 33.581 11.833 3.064 1.00 24.11 H new ATOM 0 HA ARG A 205 31.646 13.594 4.391 1.00 11.44 H new ATOM 0 HB2 ARG A 205 33.230 11.741 5.447 1.00 24.35 H new ATOM 0 HB3 ARG A 205 34.438 13.007 5.358 1.00 24.35 H new ATOM 0 HG2 ARG A 205 32.134 14.221 6.486 1.00 41.44 H new ATOM 0 HG3 ARG A 205 32.284 12.659 7.268 1.00 41.44 H new ATOM 0 HD2 ARG A 205 34.883 13.419 7.361 1.00 63.00 H new ATOM 0 HD3 ARG A 205 34.142 15.007 7.331 1.00 63.00 H new ATOM 0 HE ARG A 205 32.859 13.282 9.285 1.00 42.21 H new ATOM 0 HH11 ARG A 205 35.686 15.301 8.659 1.00 14.52 H new ATOM 0 HH12 ARG A 205 35.970 15.637 10.371 1.00 14.52 H new ATOM 0 HH21 ARG A 205 33.229 13.716 11.482 1.00 61.23 H new ATOM 0 HH22 ARG A 205 34.584 14.743 11.962 1.00 61.23 H new ATOM 603 N ASP A 206 34.415 14.549 2.926 1.00 50.42 N ATOM 604 CA ASP A 206 35.154 15.711 2.446 1.00 72.14 C ATOM 605 C ASP A 206 34.813 16.007 0.988 1.00 31.24 C ATOM 606 O ASP A 206 35.430 16.865 0.357 1.00 25.32 O ATOM 607 CB ASP A 206 36.658 15.482 2.594 1.00 23.32 C ATOM 608 CG ASP A 206 37.228 14.630 1.476 1.00 12.32 C ATOM 609 OD1 ASP A 206 36.765 13.482 1.311 1.00 4.44 O ATOM 610 OD2 ASP A 206 38.136 15.112 0.767 1.00 65.55 O ATOM 0 H ASP A 206 34.767 13.655 2.584 1.00 50.42 H new ATOM 0 HA ASP A 206 34.864 16.571 3.050 1.00 72.14 H new ATOM 0 HB2 ASP A 206 37.169 16.445 2.610 1.00 23.32 H new ATOM 0 HB3 ASP A 206 36.857 15.000 3.551 1.00 23.32 H new ATOM 615 N HIS A 207 33.827 15.290 0.459 1.00 73.23 N ATOM 616 CA HIS A 207 33.403 15.475 -0.925 1.00 5.24 C ATOM 617 C HIS A 207 32.495 16.694 -1.056 1.00 22.31 C ATOM 618 O HIS A 207 32.272 17.420 -0.087 1.00 65.14 O ATOM 619 CB HIS A 207 32.679 14.228 -1.430 1.00 34.15 C ATOM 620 CG HIS A 207 33.571 13.035 -1.579 1.00 43.12 C ATOM 621 ND1 HIS A 207 33.126 11.813 -2.038 1.00 40.10 N ATOM 622 CD2 HIS A 207 34.893 12.881 -1.329 1.00 74.21 C ATOM 623 CE1 HIS A 207 34.133 10.960 -2.062 1.00 62.33 C ATOM 624 NE2 HIS A 207 35.218 11.583 -1.636 1.00 50.44 N ATOM 0 H HIS A 207 33.306 14.575 0.967 1.00 73.23 H new ATOM 0 HA HIS A 207 34.293 15.640 -1.533 1.00 5.24 H new ATOM 0 HB2 HIS A 207 31.871 13.983 -0.740 1.00 34.15 H new ATOM 0 HB3 HIS A 207 32.220 14.450 -2.393 1.00 34.15 H new ATOM 0 HD1 HIS A 207 32.168 11.601 -2.316 1.00 40.10 H new ATOM 0 HD2 HIS A 207 35.567 13.639 -0.957 1.00 74.21 H new ATOM 0 HE1 HIS A 207 34.079 9.928 -2.376 1.00 62.33 H new ATOM 631 N GLN A 208 31.977 16.913 -2.260 1.00 60.40 N ATOM 632 CA GLN A 208 31.094 18.044 -2.517 1.00 62.10 C ATOM 633 C GLN A 208 29.706 17.569 -2.931 1.00 33.31 C ATOM 634 O GLN A 208 29.563 16.562 -3.626 1.00 4.35 O ATOM 635 CB GLN A 208 31.685 18.940 -3.608 1.00 15.22 C ATOM 636 CG GLN A 208 32.055 20.331 -3.117 1.00 74.24 C ATOM 637 CD GLN A 208 33.531 20.634 -3.280 1.00 12.43 C ATOM 638 OE1 GLN A 208 34.213 20.987 -2.318 1.00 11.15 O ATOM 639 NE2 GLN A 208 34.032 20.497 -4.501 1.00 64.44 N ATOM 0 H GLN A 208 32.154 16.322 -3.073 1.00 60.40 H new ATOM 0 HA GLN A 208 31.001 18.617 -1.594 1.00 62.10 H new ATOM 0 HB2 GLN A 208 32.573 18.460 -4.019 1.00 15.22 H new ATOM 0 HB3 GLN A 208 30.966 19.030 -4.422 1.00 15.22 H new ATOM 0 HG2 GLN A 208 31.473 21.072 -3.665 1.00 74.24 H new ATOM 0 HG3 GLN A 208 31.783 20.425 -2.066 1.00 74.24 H new ATOM 0 HE21 GLN A 208 33.430 20.202 -5.269 1.00 64.44 H new ATOM 0 HE22 GLN A 208 35.020 20.687 -4.671 1.00 64.44 H new ATOM 648 N VAL A 209 28.682 18.298 -2.498 1.00 41.14 N ATOM 649 CA VAL A 209 27.304 17.952 -2.823 1.00 74.23 C ATOM 650 C VAL A 209 26.463 19.202 -3.057 1.00 22.44 C ATOM 651 O VAL A 209 26.974 20.321 -3.028 1.00 25.55 O ATOM 652 CB VAL A 209 26.657 17.113 -1.705 1.00 65.24 C ATOM 653 CG1 VAL A 209 27.344 15.761 -1.587 1.00 40.02 C ATOM 654 CG2 VAL A 209 26.705 17.862 -0.382 1.00 74.44 C ATOM 0 H VAL A 209 28.782 19.133 -1.921 1.00 41.14 H new ATOM 0 HA VAL A 209 27.334 17.362 -3.739 1.00 74.23 H new ATOM 0 HB VAL A 209 25.612 16.941 -1.961 1.00 65.24 H new ATOM 0 HG11 VAL A 209 26.874 15.182 -0.792 1.00 40.02 H new ATOM 0 HG12 VAL A 209 27.253 15.223 -2.531 1.00 40.02 H new ATOM 0 HG13 VAL A 209 28.399 15.908 -1.354 1.00 40.02 H new ATOM 0 HG21 VAL A 209 26.244 17.255 0.397 1.00 74.44 H new ATOM 0 HG22 VAL A 209 27.742 18.066 -0.117 1.00 74.44 H new ATOM 0 HG23 VAL A 209 26.163 18.803 -0.477 1.00 74.44 H new ATOM 664 N ALA A 210 25.169 19.004 -3.288 1.00 31.34 N ATOM 665 CA ALA A 210 24.256 20.116 -3.523 1.00 22.52 C ATOM 666 C ALA A 210 23.134 20.132 -2.490 1.00 13.50 C ATOM 667 O ALA A 210 22.213 19.319 -2.547 1.00 71.53 O ATOM 668 CB ALA A 210 23.681 20.036 -4.929 1.00 12.03 C ATOM 0 H ALA A 210 24.730 18.084 -3.317 1.00 31.34 H new ATOM 0 HA ALA A 210 24.818 21.045 -3.424 1.00 22.52 H new ATOM 0 HB1 ALA A 210 23.001 20.872 -5.092 1.00 12.03 H new ATOM 0 HB2 ALA A 210 24.491 20.080 -5.657 1.00 12.03 H new ATOM 0 HB3 ALA A 210 23.138 19.098 -5.047 1.00 12.03 H new