USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 312 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 46 TYR OH : rot 19:sc= -0.333 USER MOD Set 1.2: A 57 LYS NZ :NH3+ -144:sc= 0.0115 (180deg=0) USER MOD Set 2.1: A 18 HIS : no HD1:sc= -0.11 K(o=1.4,f=-0.54) USER MOD Set 2.2: A 48 CYS SG : rot 150:sc= 0.888 USER MOD Set 2.3: A 51 CYS SG : rot -57:sc= 0.592 USER MOD Set 3.1: A 31 CYS SG : rot 147:sc= -0.695 USER MOD Set 3.2: A 34 CYS SG : rot -98:sc= -1.11 USER MOD Set 3.3: A 56 HIS : no HD1:sc= -2.31 K(o=-5.1,f=-5.9) USER MOD Set 3.4: A 58 LYS NZ :NH3+ -126:sc= -0.523 (180deg=-1.94!) USER MOD Set 3.5: A 59 CYS SG : rot 70:sc= -0.432 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -0.958 F(o=-2.9!,f=-0.96) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 146:sc= 0.453 (180deg=0.0936) USER MOD Single : A 47 LYS NZ :NH3+ -179:sc= -0.175 (180deg=-0.181) USER MOD Single : A 50 GLN : amide:sc= -0.21 X(o=-0.21,f=-0.13) USER MOD Single : A 52 ASN : amide:sc= -2.28! C(o=-2.3!,f=-5.5!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ILE A 12 5.038 -7.768 -7.888 1.00 0.00 N ATOM 138 CA ILE A 12 4.502 -8.167 -6.592 1.00 0.00 C ATOM 139 C ILE A 12 5.590 -8.163 -5.523 1.00 0.00 C ATOM 140 O ILE A 12 6.693 -8.665 -5.744 1.00 0.00 O ATOM 141 CB ILE A 12 3.863 -9.567 -6.653 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.885 -9.654 -7.826 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.158 -9.884 -5.343 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.223 -11.008 -7.962 1.00 0.00 C ATOM 0 HA ILE A 12 3.735 -7.438 -6.330 1.00 0.00 H new ATOM 0 HB ILE A 12 4.651 -10.304 -6.807 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.115 -8.893 -7.703 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.416 -9.424 -8.749 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.711 -10.877 -5.401 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.879 -9.858 -4.526 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.378 -9.145 -5.162 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.543 -10.997 -8.814 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.985 -11.772 -8.116 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.663 -11.232 -7.054 1.00 0.00 H new ATOM 156 N HIS A 13 5.272 -7.596 -4.365 1.00 0.00 N ATOM 157 CA HIS A 13 6.221 -7.529 -3.259 1.00 0.00 C ATOM 158 C HIS A 13 5.954 -8.637 -2.245 1.00 0.00 C ATOM 159 O HIS A 13 5.015 -8.553 -1.453 1.00 0.00 O ATOM 160 CB HIS A 13 6.144 -6.165 -2.574 1.00 0.00 C ATOM 161 CG HIS A 13 6.147 -5.013 -3.531 1.00 0.00 C ATOM 162 ND1 HIS A 13 5.440 -4.804 -4.667 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 6.949 -3.903 -3.371 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 5.824 -3.583 -5.166 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 6.734 -3.060 -4.365 1.00 0.00 N flip ATOM 0 H HIS A 13 4.364 -7.176 -4.167 1.00 0.00 H new ATOM 0 HA HIS A 13 7.223 -7.667 -3.665 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.238 -6.122 -1.969 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.988 -6.062 -1.892 1.00 0.00 H new ATOM 0 HD2 HIS A 13 7.644 -3.747 -2.560 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.443 -3.125 -6.067 1.00 0.00 H new ATOM 0 HE2 HIS A 13 7.193 -2.158 -4.492 1.00 0.00 H new ATOM 173 N TYR A 14 6.783 -9.674 -2.276 1.00 0.00 N ATOM 174 CA TYR A 14 6.635 -10.799 -1.360 1.00 0.00 C ATOM 175 C TYR A 14 7.143 -10.441 0.033 1.00 0.00 C ATOM 176 O TYR A 14 7.959 -11.158 0.611 1.00 0.00 O ATOM 177 CB TYR A 14 7.388 -12.019 -1.893 1.00 0.00 C ATOM 178 CG TYR A 14 6.568 -12.876 -2.831 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.702 -12.299 -3.752 1.00 0.00 C ATOM 180 CD2 TYR A 14 6.658 -14.262 -2.796 1.00 0.00 C ATOM 181 CE1 TYR A 14 4.951 -13.077 -4.611 1.00 0.00 C ATOM 182 CE2 TYR A 14 5.911 -15.048 -3.652 1.00 0.00 C ATOM 183 CZ TYR A 14 5.059 -14.452 -4.557 1.00 0.00 C ATOM 184 OH TYR A 14 4.313 -15.232 -5.410 1.00 0.00 O ATOM 0 H TYR A 14 7.565 -9.759 -2.926 1.00 0.00 H new ATOM 0 HA TYR A 14 5.574 -11.038 -1.287 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.285 -11.683 -2.413 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.717 -12.629 -1.051 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.615 -11.223 -3.797 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.323 -14.733 -2.088 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.283 -12.612 -5.321 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.994 -16.124 -3.612 1.00 0.00 H new ATOM 0 HH TYR A 14 4.508 -16.178 -5.243 1.00 0.00 H new ATOM 194 N ILE A 15 6.654 -9.326 0.565 1.00 0.00 N ATOM 195 CA ILE A 15 7.056 -8.873 1.890 1.00 0.00 C ATOM 196 C ILE A 15 6.180 -9.493 2.974 1.00 0.00 C ATOM 197 O ILE A 15 4.986 -9.713 2.771 1.00 0.00 O ATOM 198 CB ILE A 15 6.986 -7.339 2.006 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.305 -6.711 1.550 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.665 -6.929 3.435 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.304 -6.291 0.096 1.00 0.00 C ATOM 0 H ILE A 15 5.979 -8.720 0.099 1.00 0.00 H new ATOM 0 HA ILE A 15 8.088 -9.194 2.032 1.00 0.00 H new ATOM 0 HB ILE A 15 6.188 -6.977 1.357 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.517 -5.841 2.171 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.113 -7.424 1.713 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.619 -5.842 3.500 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.703 -7.351 3.727 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.442 -7.300 4.103 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.270 -5.854 -0.157 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.123 -7.162 -0.534 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.518 -5.554 -0.069 1.00 0.00 H new ATOM 213 N LYS A 16 6.781 -9.770 4.125 1.00 0.00 N ATOM 214 CA LYS A 16 6.056 -10.363 5.244 1.00 0.00 C ATOM 215 C LYS A 16 5.071 -11.420 4.755 1.00 0.00 C ATOM 216 O LYS A 16 3.992 -11.586 5.323 1.00 0.00 O ATOM 217 CB LYS A 16 5.311 -9.278 6.026 1.00 0.00 C ATOM 218 CG LYS A 16 6.227 -8.241 6.650 1.00 0.00 C ATOM 219 CD LYS A 16 7.035 -8.826 7.796 1.00 0.00 C ATOM 220 CE LYS A 16 8.378 -8.127 7.945 1.00 0.00 C ATOM 221 NZ LYS A 16 9.392 -8.664 6.997 1.00 0.00 N ATOM 0 H LYS A 16 7.769 -9.594 4.309 1.00 0.00 H new ATOM 0 HA LYS A 16 6.780 -10.844 5.901 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.610 -8.777 5.358 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.721 -9.749 6.812 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.903 -7.848 5.891 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.634 -7.402 7.013 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.471 -8.734 8.724 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.195 -9.890 7.624 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.252 -7.058 7.774 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.738 -8.246 8.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.293 -8.161 7.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.532 -9.679 7.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.061 -8.528 6.021 1.00 0.00 H new ATOM 235 N ASN A 17 5.451 -12.133 3.700 1.00 0.00 N ATOM 236 CA ASN A 17 4.601 -13.176 3.136 1.00 0.00 C ATOM 237 C ASN A 17 3.315 -12.582 2.570 1.00 0.00 C ATOM 238 O ASN A 17 2.232 -13.143 2.738 1.00 0.00 O ATOM 239 CB ASN A 17 4.266 -14.222 4.201 1.00 0.00 C ATOM 240 CG ASN A 17 5.265 -15.363 4.224 1.00 0.00 C ATOM 241 OD1 ASN A 17 6.461 -15.152 4.426 1.00 0.00 O ATOM 242 ND2 ASN A 17 4.777 -16.580 4.016 1.00 0.00 N ATOM 0 H ASN A 17 6.341 -12.008 3.218 1.00 0.00 H new ATOM 0 HA ASN A 17 5.148 -13.656 2.324 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.241 -13.744 5.180 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.268 -14.620 4.015 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.401 -17.387 4.020 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.778 -16.708 3.853 1.00 0.00 H new ATOM 249 N HIS A 18 3.442 -11.442 1.896 1.00 0.00 N ATOM 250 CA HIS A 18 2.291 -10.771 1.304 1.00 0.00 C ATOM 251 C HIS A 18 2.458 -10.636 -0.207 1.00 0.00 C ATOM 252 O HIS A 18 3.421 -11.144 -0.781 1.00 0.00 O ATOM 253 CB HIS A 18 2.097 -9.391 1.933 1.00 0.00 C ATOM 254 CG HIS A 18 1.359 -9.424 3.236 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.005 -9.249 3.333 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.803 -9.616 4.500 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.368 -9.330 4.600 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.709 -9.552 5.329 1.00 0.00 N ATOM 0 H HIS A 18 4.331 -10.965 1.747 1.00 0.00 H new ATOM 0 HA HIS A 18 1.408 -11.378 1.501 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.073 -8.932 2.089 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.554 -8.755 1.234 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.826 -9.787 4.801 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.376 -9.231 4.976 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.727 -9.659 6.343 1.00 0.00 H new ATOM 266 N GLU A 19 1.515 -9.949 -0.844 1.00 0.00 N ATOM 267 CA GLU A 19 1.559 -9.750 -2.287 1.00 0.00 C ATOM 268 C GLU A 19 1.265 -8.295 -2.645 1.00 0.00 C ATOM 269 O GLU A 19 0.700 -8.006 -3.698 1.00 0.00 O ATOM 270 CB GLU A 19 0.555 -10.671 -2.982 1.00 0.00 C ATOM 271 CG GLU A 19 1.133 -12.022 -3.366 1.00 0.00 C ATOM 272 CD GLU A 19 0.394 -12.666 -4.523 1.00 0.00 C ATOM 273 OE1 GLU A 19 0.361 -12.062 -5.616 1.00 0.00 O ATOM 274 OE2 GLU A 19 -0.151 -13.774 -4.335 1.00 0.00 O ATOM 0 H GLU A 19 0.712 -9.521 -0.383 1.00 0.00 H new ATOM 0 HA GLU A 19 2.564 -9.995 -2.631 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.300 -10.825 -2.324 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.182 -10.177 -3.879 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.183 -11.901 -3.633 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.098 -12.686 -2.503 1.00 0.00 H new ATOM 281 N PHE A 20 1.652 -7.384 -1.758 1.00 0.00 N ATOM 282 CA PHE A 20 1.429 -5.960 -1.978 1.00 0.00 C ATOM 283 C PHE A 20 1.758 -5.574 -3.417 1.00 0.00 C ATOM 284 O PHE A 20 2.918 -5.607 -3.830 1.00 0.00 O ATOM 285 CB PHE A 20 2.278 -5.133 -1.009 1.00 0.00 C ATOM 286 CG PHE A 20 1.925 -5.352 0.434 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.671 -5.006 0.914 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.844 -5.904 1.310 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.344 -5.205 2.242 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.523 -6.106 2.640 1.00 0.00 C ATOM 291 CZ PHE A 20 1.270 -5.758 3.105 1.00 0.00 C ATOM 0 H PHE A 20 2.121 -7.607 -0.880 1.00 0.00 H new ATOM 0 HA PHE A 20 0.375 -5.751 -1.796 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.329 -5.379 -1.159 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.161 -4.076 -1.247 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.058 -4.576 0.243 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.824 -6.180 0.950 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.635 -4.928 2.605 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.250 -6.535 3.313 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.014 -5.918 4.142 1.00 0.00 H new ATOM 301 N ILE A 21 0.730 -5.209 -4.176 1.00 0.00 N ATOM 302 CA ILE A 21 0.910 -4.817 -5.568 1.00 0.00 C ATOM 303 C ILE A 21 0.687 -3.319 -5.750 1.00 0.00 C ATOM 304 O ILE A 21 -0.371 -2.792 -5.404 1.00 0.00 O ATOM 305 CB ILE A 21 -0.049 -5.584 -6.498 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.474 -7.000 -6.748 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.224 -4.838 -7.811 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.313 -7.758 -7.794 1.00 0.00 C ATOM 0 H ILE A 21 -0.236 -5.177 -3.850 1.00 0.00 H new ATOM 0 HA ILE A 21 1.937 -5.065 -5.835 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.022 -5.656 -6.013 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.517 -6.944 -7.060 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.451 -7.558 -5.812 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.904 -5.393 -8.457 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.636 -3.848 -7.615 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.743 -4.737 -8.304 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.113 -8.753 -7.920 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.352 -7.846 -7.475 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.269 -7.222 -8.742 1.00 0.00 H new ATOM 320 N ALA A 22 1.688 -2.639 -6.296 1.00 0.00 N ATOM 321 CA ALA A 22 1.600 -1.202 -6.528 1.00 0.00 C ATOM 322 C ALA A 22 0.272 -0.832 -7.182 1.00 0.00 C ATOM 323 O ALA A 22 -0.078 -1.354 -8.241 1.00 0.00 O ATOM 324 CB ALA A 22 2.763 -0.735 -7.391 1.00 0.00 C ATOM 0 H ALA A 22 2.571 -3.060 -6.587 1.00 0.00 H new ATOM 0 HA ALA A 22 1.653 -0.699 -5.563 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.685 0.340 -7.556 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.703 -0.957 -6.886 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.735 -1.253 -8.350 1.00 0.00 H new ATOM 330 N THR A 23 -0.465 0.070 -6.543 1.00 0.00 N ATOM 331 CA THR A 23 -1.756 0.508 -7.060 1.00 0.00 C ATOM 332 C THR A 23 -2.019 1.969 -6.714 1.00 0.00 C ATOM 333 O THR A 23 -1.649 2.440 -5.639 1.00 0.00 O ATOM 334 CB THR A 23 -2.905 -0.354 -6.506 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.071 -0.201 -7.324 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.230 0.033 -5.073 1.00 0.00 C ATOM 0 H THR A 23 -0.190 0.512 -5.666 1.00 0.00 H new ATOM 0 HA THR A 23 -1.718 0.395 -8.143 1.00 0.00 H new ATOM 0 HB THR A 23 -2.587 -1.396 -6.520 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.797 -0.754 -6.966 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.045 -0.590 -4.704 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.349 -0.114 -4.448 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.530 1.080 -5.038 1.00 0.00 H new ATOM 344 N PHE A 24 -2.662 2.683 -7.632 1.00 0.00 N ATOM 345 CA PHE A 24 -2.975 4.092 -7.425 1.00 0.00 C ATOM 346 C PHE A 24 -4.398 4.261 -6.901 1.00 0.00 C ATOM 347 O PHE A 24 -5.368 3.943 -7.591 1.00 0.00 O ATOM 348 CB PHE A 24 -2.804 4.873 -8.728 1.00 0.00 C ATOM 349 CG PHE A 24 -2.580 6.344 -8.522 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.614 7.162 -8.099 1.00 0.00 C ATOM 351 CD2 PHE A 24 -1.335 6.908 -8.750 1.00 0.00 C ATOM 352 CE1 PHE A 24 -3.412 8.516 -7.908 1.00 0.00 C ATOM 353 CE2 PHE A 24 -1.126 8.261 -8.561 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.166 9.065 -8.138 1.00 0.00 C ATOM 0 H PHE A 24 -2.977 2.309 -8.527 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.282 4.486 -6.681 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.961 4.460 -9.282 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.691 4.732 -9.346 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.590 6.737 -7.916 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -0.518 6.283 -9.079 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.227 9.143 -7.579 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.151 8.689 -8.744 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.005 10.122 -7.987 1.00 0.00 H new ATOM 436 N PHE A 30 -8.009 4.015 4.292 1.00 0.00 N ATOM 437 CA PHE A 30 -7.650 3.705 5.671 1.00 0.00 C ATOM 438 C PHE A 30 -6.522 2.678 5.721 1.00 0.00 C ATOM 439 O PHE A 30 -6.686 1.538 5.285 1.00 0.00 O ATOM 440 CB PHE A 30 -8.870 3.179 6.431 1.00 0.00 C ATOM 441 CG PHE A 30 -8.659 3.091 7.915 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.514 4.239 8.678 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.605 1.860 8.549 1.00 0.00 C ATOM 444 CE1 PHE A 30 -8.319 4.161 10.043 1.00 0.00 C ATOM 445 CE2 PHE A 30 -8.411 1.775 9.915 1.00 0.00 C ATOM 446 CZ PHE A 30 -8.268 2.928 10.663 1.00 0.00 C ATOM 0 HA PHE A 30 -7.303 4.623 6.146 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.721 3.830 6.231 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.128 2.191 6.049 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.554 5.206 8.199 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.716 0.956 7.969 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.206 5.064 10.625 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.371 0.809 10.397 1.00 0.00 H new ATOM 0 HZ PHE A 30 -8.117 2.865 11.730 1.00 0.00 H new ATOM 456 N CYS A 31 -5.379 3.090 6.257 1.00 0.00 N ATOM 457 CA CYS A 31 -4.223 2.208 6.365 1.00 0.00 C ATOM 458 C CYS A 31 -4.394 1.226 7.521 1.00 0.00 C ATOM 459 O CYS A 31 -5.222 1.432 8.407 1.00 0.00 O ATOM 460 CB CYS A 31 -2.947 3.028 6.564 1.00 0.00 C ATOM 461 SG CYS A 31 -1.442 2.021 6.776 1.00 0.00 S ATOM 0 H CYS A 31 -5.228 4.030 6.624 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.142 1.641 5.438 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.813 3.686 5.706 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.071 3.666 7.439 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.426 2.645 6.259 1.00 0.00 H new ATOM 466 N SER A 32 -3.605 0.157 7.503 1.00 0.00 N ATOM 467 CA SER A 32 -3.671 -0.860 8.547 1.00 0.00 C ATOM 468 C SER A 32 -2.517 -0.702 9.533 1.00 0.00 C ATOM 469 O SER A 32 -2.676 -0.924 10.733 1.00 0.00 O ATOM 470 CB SER A 32 -3.641 -2.259 7.928 1.00 0.00 C ATOM 471 OG SER A 32 -3.550 -3.257 8.930 1.00 0.00 O ATOM 0 H SER A 32 -2.912 -0.028 6.777 1.00 0.00 H new ATOM 0 HA SER A 32 -4.608 -0.730 9.088 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.541 -2.417 7.334 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.792 -2.342 7.249 1.00 0.00 H new ATOM 0 HG SER A 32 -3.534 -4.142 8.510 1.00 0.00 H new ATOM 477 N VAL A 33 -1.354 -0.317 9.016 1.00 0.00 N ATOM 478 CA VAL A 33 -0.173 -0.128 9.849 1.00 0.00 C ATOM 479 C VAL A 33 -0.307 1.118 10.718 1.00 0.00 C ATOM 480 O VAL A 33 -0.456 1.025 11.937 1.00 0.00 O ATOM 481 CB VAL A 33 1.103 -0.011 8.995 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.276 0.450 9.847 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.415 -1.336 8.317 1.00 0.00 C ATOM 0 H VAL A 33 -1.205 -0.130 8.024 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.093 -1.007 10.489 1.00 0.00 H new ATOM 0 HB VAL A 33 0.932 0.736 8.220 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.169 0.527 9.226 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.050 1.424 10.280 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.451 -0.271 10.646 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.320 -1.234 7.718 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.566 -2.105 9.074 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.583 -1.620 7.672 1.00 0.00 H new ATOM 493 N CYS A 34 -0.251 2.283 10.083 1.00 0.00 N ATOM 494 CA CYS A 34 -0.367 3.549 10.797 1.00 0.00 C ATOM 495 C CYS A 34 -1.824 3.992 10.887 1.00 0.00 C ATOM 496 O CYS A 34 -2.212 4.705 11.815 1.00 0.00 O ATOM 497 CB CYS A 34 0.465 4.629 10.100 1.00 0.00 C ATOM 498 SG CYS A 34 -0.232 5.195 8.514 1.00 0.00 S ATOM 0 H CYS A 34 -0.126 2.377 9.075 1.00 0.00 H new ATOM 0 HA CYS A 34 0.012 3.403 11.808 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.563 5.485 10.768 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.470 4.243 9.926 1.00 0.00 H new ATOM 0 HG CYS A 34 0.361 4.579 7.535 1.00 0.00 H new ATOM 503 N LYS A 35 -2.627 3.566 9.919 1.00 0.00 N ATOM 504 CA LYS A 35 -4.042 3.916 9.888 1.00 0.00 C ATOM 505 C LYS A 35 -4.227 5.418 9.694 1.00 0.00 C ATOM 506 O LYS A 35 -5.040 6.046 10.373 1.00 0.00 O ATOM 507 CB LYS A 35 -4.727 3.471 11.183 1.00 0.00 C ATOM 508 CG LYS A 35 -4.606 1.981 11.454 1.00 0.00 C ATOM 509 CD LYS A 35 -4.962 1.645 12.893 1.00 0.00 C ATOM 510 CE LYS A 35 -4.940 0.145 13.136 1.00 0.00 C ATOM 511 NZ LYS A 35 -3.591 -0.331 13.548 1.00 0.00 N ATOM 0 H LYS A 35 -2.322 2.977 9.144 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.500 3.399 9.045 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.295 4.020 12.020 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.783 3.739 11.136 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.263 1.433 10.778 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.588 1.654 11.244 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.259 2.134 13.567 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.952 2.038 13.125 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.666 -0.108 13.909 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.247 -0.374 12.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.691 -1.119 14.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.066 -0.654 12.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.072 0.447 14.002 1.00 0.00 H new ATOM 676 N GLY A 45 0.752 4.044 -3.353 1.00 0.00 N ATOM 677 CA GLY A 45 0.911 3.254 -2.146 1.00 0.00 C ATOM 678 C GLY A 45 1.033 1.772 -2.436 1.00 0.00 C ATOM 679 O GLY A 45 1.653 1.373 -3.421 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.798 3.590 -1.609 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.058 3.424 -1.489 1.00 0.00 H new ATOM 683 N TYR A 46 0.440 0.952 -1.574 1.00 0.00 N ATOM 684 CA TYR A 46 0.489 -0.497 -1.739 1.00 0.00 C ATOM 685 C TYR A 46 -0.783 -1.148 -1.207 1.00 0.00 C ATOM 686 O TYR A 46 -1.317 -0.745 -0.174 1.00 0.00 O ATOM 687 CB TYR A 46 1.710 -1.072 -1.020 1.00 0.00 C ATOM 688 CG TYR A 46 3.028 -0.622 -1.609 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.244 -0.650 -2.982 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.056 -0.166 -0.793 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.446 -0.241 -3.524 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.262 0.247 -1.328 1.00 0.00 C ATOM 693 CZ TYR A 46 5.452 0.208 -2.694 1.00 0.00 C ATOM 694 OH TYR A 46 6.651 0.618 -3.230 1.00 0.00 O ATOM 0 H TYR A 46 -0.080 1.266 -0.754 1.00 0.00 H new ATOM 0 HA TYR A 46 0.568 -0.714 -2.804 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.673 -0.781 0.030 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.660 -2.160 -1.052 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.458 -0.998 -3.636 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.911 -0.134 0.277 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.598 -0.272 -4.593 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.051 0.598 -0.680 1.00 0.00 H new ATOM 0 HH TYR A 46 6.533 0.817 -4.182 1.00 0.00 H new ATOM 704 N LYS A 47 -1.264 -2.161 -1.920 1.00 0.00 N ATOM 705 CA LYS A 47 -2.473 -2.873 -1.521 1.00 0.00 C ATOM 706 C LYS A 47 -2.369 -4.355 -1.864 1.00 0.00 C ATOM 707 O LYS A 47 -2.271 -4.727 -3.034 1.00 0.00 O ATOM 708 CB LYS A 47 -3.698 -2.264 -2.206 1.00 0.00 C ATOM 709 CG LYS A 47 -4.917 -3.171 -2.190 1.00 0.00 C ATOM 710 CD LYS A 47 -6.195 -2.391 -2.449 1.00 0.00 C ATOM 711 CE LYS A 47 -7.416 -3.134 -1.929 1.00 0.00 C ATOM 712 NZ LYS A 47 -7.510 -3.076 -0.444 1.00 0.00 N ATOM 0 H LYS A 47 -0.835 -2.508 -2.778 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.583 -2.775 -0.441 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.949 -1.324 -1.715 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.446 -2.027 -3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.804 -3.948 -2.946 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.985 -3.673 -1.225 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.130 -1.414 -1.969 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.304 -2.214 -3.519 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.317 -2.704 -2.367 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.372 -4.175 -2.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.346 -3.608 -0.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.655 -3.494 -0.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.595 -2.085 -0.140 1.00 0.00 H new ATOM 726 N CYS A 48 -2.392 -5.199 -0.837 1.00 0.00 N ATOM 727 CA CYS A 48 -2.302 -6.641 -1.030 1.00 0.00 C ATOM 728 C CYS A 48 -3.526 -7.168 -1.774 1.00 0.00 C ATOM 729 O CYS A 48 -4.653 -7.058 -1.291 1.00 0.00 O ATOM 730 CB CYS A 48 -2.167 -7.350 0.320 1.00 0.00 C ATOM 731 SG CYS A 48 -1.622 -9.083 0.198 1.00 0.00 S ATOM 0 H CYS A 48 -2.472 -4.908 0.137 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.417 -6.847 -1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.457 -6.800 0.938 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.128 -7.318 0.833 1.00 0.00 H new ATOM 0 HG CYS A 48 -0.952 -9.403 1.265 1.00 0.00 H new ATOM 736 N ARG A 49 -3.295 -7.741 -2.950 1.00 0.00 N ATOM 737 CA ARG A 49 -4.378 -8.285 -3.761 1.00 0.00 C ATOM 738 C ARG A 49 -4.846 -9.630 -3.212 1.00 0.00 C ATOM 739 O ARG A 49 -5.646 -10.321 -3.841 1.00 0.00 O ATOM 740 CB ARG A 49 -3.925 -8.445 -5.213 1.00 0.00 C ATOM 741 CG ARG A 49 -2.572 -9.123 -5.358 1.00 0.00 C ATOM 742 CD ARG A 49 -2.472 -9.889 -6.668 1.00 0.00 C ATOM 743 NE ARG A 49 -3.459 -10.963 -6.751 1.00 0.00 N ATOM 744 CZ ARG A 49 -3.309 -12.041 -7.512 1.00 0.00 C ATOM 745 NH1 ARG A 49 -2.218 -12.190 -8.249 1.00 0.00 N ATOM 746 NH2 ARG A 49 -4.252 -12.975 -7.535 1.00 0.00 N ATOM 0 H ARG A 49 -2.368 -7.841 -3.363 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.213 -7.586 -3.723 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.672 -9.024 -5.756 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.881 -7.462 -5.681 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.781 -8.374 -5.312 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.414 -9.805 -4.523 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.614 -9.201 -7.502 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.471 -10.308 -6.767 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.310 -10.880 -6.194 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -1.490 -11.476 -8.233 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -2.106 -13.019 -8.832 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.093 -12.865 -6.968 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.136 -13.803 -8.120 1.00 0.00 H new ATOM 760 N GLN A 50 -4.343 -9.991 -2.036 1.00 0.00 N ATOM 761 CA GLN A 50 -4.709 -11.252 -1.404 1.00 0.00 C ATOM 762 C GLN A 50 -5.643 -11.017 -0.222 1.00 0.00 C ATOM 763 O GLN A 50 -6.749 -11.558 -0.173 1.00 0.00 O ATOM 764 CB GLN A 50 -3.456 -11.997 -0.940 1.00 0.00 C ATOM 765 CG GLN A 50 -2.459 -12.265 -2.054 1.00 0.00 C ATOM 766 CD GLN A 50 -2.740 -13.561 -2.790 1.00 0.00 C ATOM 767 OE1 GLN A 50 -2.759 -14.636 -2.192 1.00 0.00 O ATOM 768 NE2 GLN A 50 -2.961 -13.465 -4.096 1.00 0.00 N ATOM 0 H GLN A 50 -3.681 -9.428 -1.502 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.232 -11.861 -2.141 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -2.967 -11.416 -0.158 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.753 -12.946 -0.493 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.481 -11.437 -2.763 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.453 -12.300 -1.636 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.936 -12.553 -4.552 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.156 -14.303 -4.643 1.00 0.00 H new ATOM 777 N CYS A 51 -5.191 -10.209 0.731 1.00 0.00 N ATOM 778 CA CYS A 51 -5.986 -9.903 1.915 1.00 0.00 C ATOM 779 C CYS A 51 -6.654 -8.538 1.783 1.00 0.00 C ATOM 780 O CYS A 51 -7.498 -8.167 2.597 1.00 0.00 O ATOM 781 CB CYS A 51 -5.107 -9.934 3.167 1.00 0.00 C ATOM 782 SG CYS A 51 -3.674 -8.811 3.098 1.00 0.00 S ATOM 0 H CYS A 51 -4.278 -9.754 0.707 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.764 -10.661 2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.717 -9.675 4.032 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.750 -10.952 3.322 1.00 0.00 H new ATOM 0 HG CYS A 51 -2.945 -9.101 2.061 1.00 0.00 H new ATOM 787 N ASN A 52 -6.269 -7.794 0.752 1.00 0.00 N ATOM 788 CA ASN A 52 -6.831 -6.469 0.512 1.00 0.00 C ATOM 789 C ASN A 52 -6.452 -5.507 1.635 1.00 0.00 C ATOM 790 O ASN A 52 -7.317 -4.884 2.250 1.00 0.00 O ATOM 791 CB ASN A 52 -8.353 -6.552 0.388 1.00 0.00 C ATOM 792 CG ASN A 52 -8.807 -7.811 -0.325 1.00 0.00 C ATOM 793 OD1 ASN A 52 -8.742 -8.909 0.229 1.00 0.00 O ATOM 794 ND2 ASN A 52 -9.269 -7.657 -1.560 1.00 0.00 N ATOM 0 H ASN A 52 -5.570 -8.085 0.069 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.418 -6.090 -0.423 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.798 -6.520 1.382 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.719 -5.679 -0.153 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -9.588 -8.468 -2.090 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -9.305 -6.728 -1.979 1.00 0.00 H new ATOM 801 N ALA A 53 -5.154 -5.393 1.896 1.00 0.00 N ATOM 802 CA ALA A 53 -4.661 -4.505 2.942 1.00 0.00 C ATOM 803 C ALA A 53 -3.877 -3.339 2.350 1.00 0.00 C ATOM 804 O ALA A 53 -2.733 -3.499 1.926 1.00 0.00 O ATOM 805 CB ALA A 53 -3.796 -5.279 3.926 1.00 0.00 C ATOM 0 H ALA A 53 -4.425 -5.904 1.398 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.521 -4.097 3.473 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.434 -4.604 4.702 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.386 -6.074 4.383 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.947 -5.715 3.400 1.00 0.00 H new ATOM 811 N ALA A 54 -4.501 -2.166 2.321 1.00 0.00 N ATOM 812 CA ALA A 54 -3.861 -0.973 1.781 1.00 0.00 C ATOM 813 C ALA A 54 -2.995 -0.291 2.835 1.00 0.00 C ATOM 814 O ALA A 54 -3.452 -0.011 3.943 1.00 0.00 O ATOM 815 CB ALA A 54 -4.910 -0.006 1.251 1.00 0.00 C ATOM 0 H ALA A 54 -5.449 -2.017 2.665 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.214 -1.278 0.958 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.418 0.881 0.851 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.485 -0.490 0.461 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.579 0.285 2.061 1.00 0.00 H new ATOM 821 N ILE A 55 -1.741 -0.027 2.481 1.00 0.00 N ATOM 822 CA ILE A 55 -0.811 0.623 3.397 1.00 0.00 C ATOM 823 C ILE A 55 0.048 1.652 2.669 1.00 0.00 C ATOM 824 O ILE A 55 -0.019 1.779 1.446 1.00 0.00 O ATOM 825 CB ILE A 55 0.109 -0.401 4.086 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.144 -0.938 3.095 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.712 -1.540 4.672 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.250 -1.736 3.749 1.00 0.00 C ATOM 0 H ILE A 55 -1.346 -0.253 1.568 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.413 1.125 4.154 1.00 0.00 H new ATOM 0 HB ILE A 55 0.637 0.097 4.899 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.640 -1.566 2.360 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.583 -0.101 2.552 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.048 -2.256 5.156 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.414 -1.143 5.406 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.264 -2.038 3.875 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.947 -2.085 2.987 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.780 -1.106 4.463 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.822 -2.593 4.269 1.00 0.00 H new ATOM 840 N HIS A 56 0.856 2.384 3.429 1.00 0.00 N ATOM 841 CA HIS A 56 1.730 3.401 2.856 1.00 0.00 C ATOM 842 C HIS A 56 3.030 2.780 2.354 1.00 0.00 C ATOM 843 O HIS A 56 3.539 1.822 2.936 1.00 0.00 O ATOM 844 CB HIS A 56 2.036 4.484 3.891 1.00 0.00 C ATOM 845 CG HIS A 56 0.821 5.220 4.365 1.00 0.00 C ATOM 846 ND1 HIS A 56 -0.096 4.675 5.238 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.376 6.467 4.083 1.00 0.00 C ATOM 848 CE1 HIS A 56 -1.056 5.553 5.471 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.792 6.649 4.784 1.00 0.00 N ATOM 0 H HIS A 56 0.924 2.292 4.443 1.00 0.00 H new ATOM 0 HA HIS A 56 1.213 3.853 2.010 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.531 4.027 4.748 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.738 5.198 3.461 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.850 7.184 3.430 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.910 5.400 6.114 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.363 7.494 4.775 1.00 0.00 H new ATOM 857 N LYS A 57 3.563 3.330 1.269 1.00 0.00 N ATOM 858 CA LYS A 57 4.804 2.831 0.687 1.00 0.00 C ATOM 859 C LYS A 57 5.894 2.716 1.749 1.00 0.00 C ATOM 860 O LYS A 57 6.839 1.941 1.600 1.00 0.00 O ATOM 861 CB LYS A 57 5.271 3.756 -0.440 1.00 0.00 C ATOM 862 CG LYS A 57 6.231 3.091 -1.412 1.00 0.00 C ATOM 863 CD LYS A 57 7.096 4.115 -2.128 1.00 0.00 C ATOM 864 CE LYS A 57 7.763 3.519 -3.358 1.00 0.00 C ATOM 865 NZ LYS A 57 8.966 2.717 -3.004 1.00 0.00 N ATOM 0 H LYS A 57 3.155 4.123 0.774 1.00 0.00 H new ATOM 0 HA LYS A 57 4.612 1.839 0.278 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.400 4.114 -0.989 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.755 4.630 -0.005 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.867 2.388 -0.874 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.667 2.514 -2.145 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.484 4.968 -2.422 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.858 4.490 -1.445 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.049 2.888 -3.888 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.049 4.320 -4.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.692 2.838 -3.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.342 3.040 -2.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.706 1.712 -2.936 1.00 0.00 H new ATOM 879 N LYS A 58 5.755 3.490 2.819 1.00 0.00 N ATOM 880 CA LYS A 58 6.727 3.473 3.907 1.00 0.00 C ATOM 881 C LYS A 58 6.283 2.522 5.016 1.00 0.00 C ATOM 882 O LYS A 58 7.113 1.938 5.714 1.00 0.00 O ATOM 883 CB LYS A 58 6.914 4.881 4.473 1.00 0.00 C ATOM 884 CG LYS A 58 5.677 5.429 5.163 1.00 0.00 C ATOM 885 CD LYS A 58 5.794 6.924 5.414 1.00 0.00 C ATOM 886 CE LYS A 58 4.430 7.562 5.624 1.00 0.00 C ATOM 887 NZ LYS A 58 3.631 7.588 4.367 1.00 0.00 N ATOM 0 H LYS A 58 4.979 4.137 2.957 1.00 0.00 H new ATOM 0 HA LYS A 58 7.678 3.120 3.507 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.741 4.871 5.183 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.196 5.554 3.664 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.799 5.230 4.549 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.528 4.911 6.110 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.418 7.099 6.291 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.292 7.398 4.568 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.885 7.010 6.390 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.558 8.579 5.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.316 8.561 4.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.217 7.252 3.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.801 6.970 4.470 1.00 0.00 H new ATOM 901 N CYS A 59 4.973 2.372 5.172 1.00 0.00 N ATOM 902 CA CYS A 59 4.420 1.493 6.195 1.00 0.00 C ATOM 903 C CYS A 59 4.770 0.037 5.907 1.00 0.00 C ATOM 904 O CYS A 59 4.661 -0.823 6.782 1.00 0.00 O ATOM 905 CB CYS A 59 2.901 1.659 6.272 1.00 0.00 C ATOM 906 SG CYS A 59 2.351 2.943 7.442 1.00 0.00 S ATOM 0 H CYS A 59 4.273 2.848 4.603 1.00 0.00 H new ATOM 0 HA CYS A 59 4.858 1.771 7.154 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.522 1.901 5.279 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.456 0.706 6.559 1.00 0.00 H new ATOM 0 HG CYS A 59 2.664 4.116 6.978 1.00 0.00 H new ATOM 911 N ILE A 60 5.193 -0.232 4.677 1.00 0.00 N ATOM 912 CA ILE A 60 5.561 -1.585 4.275 1.00 0.00 C ATOM 913 C ILE A 60 6.692 -2.127 5.140 1.00 0.00 C ATOM 914 O ILE A 60 6.671 -3.287 5.552 1.00 0.00 O ATOM 915 CB ILE A 60 5.991 -1.634 2.797 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.712 -3.018 2.207 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.466 -1.284 2.663 1.00 0.00 C ATOM 918 CD1 ILE A 60 6.029 -3.123 0.732 1.00 0.00 C ATOM 0 H ILE A 60 5.290 0.468 3.941 1.00 0.00 H new ATOM 0 HA ILE A 60 4.676 -2.207 4.409 1.00 0.00 H new ATOM 0 HB ILE A 60 5.410 -0.898 2.241 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.298 -3.760 2.750 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.662 -3.265 2.363 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.755 -1.323 1.613 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.638 -0.280 3.050 1.00 0.00 H new ATOM 0 HG23 ILE A 60 8.062 -1.999 3.230 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.807 -4.131 0.383 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.424 -2.405 0.178 1.00 0.00 H new ATOM 0 HD13 ILE A 60 7.085 -2.908 0.571 1.00 0.00 H new ATOM 930 N ASP A 61 7.678 -1.279 5.416 1.00 0.00 N ATOM 931 CA ASP A 61 8.818 -1.673 6.236 1.00 0.00 C ATOM 932 C ASP A 61 8.467 -1.610 7.719 1.00 0.00 C ATOM 933 O ASP A 61 9.318 -1.835 8.580 1.00 0.00 O ATOM 934 CB ASP A 61 10.019 -0.772 5.943 1.00 0.00 C ATOM 935 CG ASP A 61 10.578 -0.986 4.551 1.00 0.00 C ATOM 936 OD1 ASP A 61 10.956 -2.133 4.233 1.00 0.00 O ATOM 937 OD2 ASP A 61 10.637 -0.006 3.779 1.00 0.00 O ATOM 0 H ASP A 61 7.710 -0.315 5.084 1.00 0.00 H new ATOM 0 HA ASP A 61 9.077 -2.702 5.986 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.723 0.271 6.056 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.801 -0.963 6.678 1.00 0.00 H new ATOM 942 N LYS A 62 7.209 -1.301 8.012 1.00 0.00 N ATOM 943 CA LYS A 62 6.744 -1.207 9.391 1.00 0.00 C ATOM 944 C LYS A 62 5.865 -2.400 9.751 1.00 0.00 C ATOM 945 O LYS A 62 5.693 -2.724 10.927 1.00 0.00 O ATOM 946 CB LYS A 62 5.966 0.094 9.601 1.00 0.00 C ATOM 947 CG LYS A 62 6.789 1.344 9.341 1.00 0.00 C ATOM 948 CD LYS A 62 7.584 1.754 10.569 1.00 0.00 C ATOM 949 CE LYS A 62 6.711 2.483 11.579 1.00 0.00 C ATOM 950 NZ LYS A 62 7.524 3.180 12.614 1.00 0.00 N ATOM 0 H LYS A 62 6.492 -1.111 7.312 1.00 0.00 H new ATOM 0 HA LYS A 62 7.617 -1.211 10.043 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.097 0.098 8.943 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.591 0.122 10.624 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.470 1.166 8.509 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.130 2.160 9.044 1.00 0.00 H new ATOM 0 HD2 LYS A 62 8.020 0.870 11.034 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.412 2.397 10.270 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.084 3.208 11.060 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.042 1.771 12.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.892 3.665 13.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 8.104 2.485 13.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 8.144 3.878 12.156 1.00 0.00 H new ATOM 964 N ILE A 63 5.313 -3.053 8.732 1.00 0.00 N ATOM 965 CA ILE A 63 4.455 -4.212 8.943 1.00 0.00 C ATOM 966 C ILE A 63 5.139 -5.248 9.829 1.00 0.00 C ATOM 967 O ILE A 63 6.354 -5.434 9.760 1.00 0.00 O ATOM 968 CB ILE A 63 4.065 -4.873 7.608 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.238 -3.906 6.758 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.294 -6.160 7.859 1.00 0.00 C ATOM 971 CD1 ILE A 63 2.935 -4.430 5.371 1.00 0.00 C ATOM 0 H ILE A 63 5.445 -2.798 7.753 1.00 0.00 H new ATOM 0 HA ILE A 63 3.553 -3.852 9.438 1.00 0.00 H new ATOM 0 HB ILE A 63 4.975 -5.120 7.062 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.300 -3.695 7.271 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.774 -2.961 6.672 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.026 -6.615 6.906 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.915 -6.851 8.429 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.388 -5.937 8.423 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.346 -3.693 4.824 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.869 -4.615 4.840 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.372 -5.360 5.448 1.00 0.00 H new