USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 480 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 24 THR OG1 : rot 84:sc= -0.0183 USER MOD Set 1.2: A 40 HIS : no HE2:sc= -2.23 X(o=-2.3,f=-2) USER MOD Set 2.1: A 26 GLN :FLIP amide:sc= -2.05! C(o=-6.8!,f=-2.6!) USER MOD Set 2.2: A 32 CYS SG : rot 161:sc= 0.066 USER MOD Set 2.3: A 48 CYS SG : rot -99:sc= -0.575 USER MOD Set 3.1: A 10 TYR OH : rot 180:sc= -1.19 USER MOD Set 3.2: A 53 GLN : amide:sc= -0.546 K(o=-1.7,f=-2.9!) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 13 THR OG1 : rot 33:sc= 0.415 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl 149:sc= -0.0588 (180deg=-0.624) USER MOD Single : A 35 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 41 THR OG1 : rot -45:sc= 0.386 USER MOD Single : A 42 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.118) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0.0488 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc= -0.23 K(o=-0.23,f=-2!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 122 N TYR A 10 -6.761 5.000 -7.088 1.00 0.00 N ATOM 123 CA TYR A 10 -6.897 4.501 -5.706 1.00 0.00 C ATOM 124 C TYR A 10 -7.413 3.059 -5.650 1.00 0.00 C ATOM 125 O TYR A 10 -7.684 2.399 -6.646 1.00 0.00 O ATOM 126 CB TYR A 10 -7.811 5.461 -4.931 1.00 0.00 C ATOM 127 CG TYR A 10 -7.555 5.436 -3.416 1.00 0.00 C ATOM 128 CD1 TYR A 10 -6.284 5.806 -2.915 1.00 0.00 C ATOM 129 CD2 TYR A 10 -8.630 5.159 -2.541 1.00 0.00 C ATOM 130 CE1 TYR A 10 -6.087 5.920 -1.527 1.00 0.00 C ATOM 131 CE2 TYR A 10 -8.431 5.257 -1.156 1.00 0.00 C ATOM 132 CZ TYR A 10 -7.161 5.629 -0.668 1.00 0.00 C ATOM 133 OH TYR A 10 -6.932 5.538 0.672 1.00 0.00 O ATOM 0 HA TYR A 10 -5.911 4.475 -5.242 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.664 6.475 -5.303 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.851 5.199 -5.123 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.468 6.000 -3.596 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.595 4.875 -2.935 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.130 6.225 -1.129 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.240 5.050 -0.472 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.771 5.333 1.134 1.00 0.00 H new ATOM 143 N ILE A 11 -7.575 2.591 -4.419 1.00 0.00 N ATOM 144 CA ILE A 11 -8.149 1.273 -4.196 1.00 0.00 C ATOM 145 C ILE A 11 -9.648 1.389 -3.928 1.00 0.00 C ATOM 146 O ILE A 11 -10.076 1.895 -2.896 1.00 0.00 O ATOM 147 CB ILE A 11 -7.278 0.540 -3.169 1.00 0.00 C ATOM 148 CG1 ILE A 11 -6.691 -0.721 -3.785 1.00 0.00 C ATOM 149 CG2 ILE A 11 -7.863 0.322 -1.769 1.00 0.00 C ATOM 150 CD1 ILE A 11 -7.656 -1.751 -4.387 1.00 0.00 C ATOM 0 H ILE A 11 -7.321 3.097 -3.571 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.125 0.632 -5.077 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.476 1.241 -2.939 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.997 -0.417 -4.569 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.103 -1.224 -3.017 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.139 -0.208 -1.150 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.091 1.287 -1.316 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.776 -0.268 -1.844 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.088 -2.592 -4.786 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.337 -2.107 -3.614 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.229 -1.287 -5.190 1.00 0.00 H new ATOM 162 N GLN A 12 -10.411 1.088 -4.974 1.00 0.00 N ATOM 163 CA GLN A 12 -11.876 1.017 -4.845 1.00 0.00 C ATOM 164 C GLN A 12 -12.361 -0.181 -4.010 1.00 0.00 C ATOM 165 O GLN A 12 -13.516 -0.181 -3.574 1.00 0.00 O ATOM 166 CB GLN A 12 -12.574 1.011 -6.205 1.00 0.00 C ATOM 167 CG GLN A 12 -12.858 2.445 -6.658 1.00 0.00 C ATOM 168 CD GLN A 12 -14.056 2.542 -7.601 1.00 0.00 C ATOM 169 OE1 GLN A 12 -14.601 1.569 -8.122 1.00 0.00 O ATOM 170 NE2 GLN A 12 -14.527 3.743 -7.840 1.00 0.00 N ATOM 0 H GLN A 12 -10.054 0.891 -5.909 1.00 0.00 H new ATOM 0 HA GLN A 12 -12.152 1.924 -4.308 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.948 0.506 -6.941 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -13.507 0.450 -6.141 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -13.039 3.069 -5.783 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -11.975 2.845 -7.157 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -14.085 4.558 -7.415 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -15.335 3.862 -8.451 1.00 0.00 H new ATOM 179 N THR A 13 -11.432 -1.095 -3.730 1.00 0.00 N ATOM 180 CA THR A 13 -11.667 -2.311 -2.939 1.00 0.00 C ATOM 181 C THR A 13 -10.387 -2.780 -2.216 1.00 0.00 C ATOM 182 O THR A 13 -9.532 -3.430 -2.805 1.00 0.00 O ATOM 183 CB THR A 13 -12.385 -3.387 -3.784 1.00 0.00 C ATOM 184 OG1 THR A 13 -13.779 -3.129 -3.595 1.00 0.00 O ATOM 185 CG2 THR A 13 -12.111 -4.860 -3.468 1.00 0.00 C ATOM 0 H THR A 13 -10.468 -1.011 -4.054 1.00 0.00 H new ATOM 0 HA THR A 13 -12.358 -2.083 -2.127 1.00 0.00 H new ATOM 0 HB THR A 13 -12.005 -3.289 -4.801 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.920 -2.167 -3.475 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.687 -5.491 -4.145 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.048 -5.068 -3.594 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.402 -5.072 -2.439 1.00 0.00 H new ATOM 193 N PRO A 14 -10.231 -2.328 -0.964 1.00 0.00 N ATOM 194 CA PRO A 14 -9.094 -2.735 -0.136 1.00 0.00 C ATOM 195 C PRO A 14 -9.182 -4.182 0.323 1.00 0.00 C ATOM 196 O PRO A 14 -10.022 -4.532 1.147 1.00 0.00 O ATOM 197 CB PRO A 14 -9.108 -1.766 1.039 1.00 0.00 C ATOM 198 CG PRO A 14 -10.418 -0.993 1.033 1.00 0.00 C ATOM 199 CD PRO A 14 -11.075 -1.315 -0.296 1.00 0.00 C ATOM 0 HA PRO A 14 -8.161 -2.694 -0.698 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -8.997 -2.311 1.977 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.265 -1.078 0.969 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.053 -1.292 1.867 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -10.242 0.078 1.134 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -12.085 -1.695 -0.144 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -11.160 -0.419 -0.911 1.00 0.00 H new ATOM 207 N LEU A 15 -8.348 -5.027 -0.270 1.00 0.00 N ATOM 208 CA LEU A 15 -8.339 -6.470 0.050 1.00 0.00 C ATOM 209 C LEU A 15 -7.462 -6.774 1.270 1.00 0.00 C ATOM 210 O LEU A 15 -6.693 -5.924 1.673 1.00 0.00 O ATOM 211 CB LEU A 15 -7.988 -7.305 -1.193 1.00 0.00 C ATOM 212 CG LEU A 15 -6.832 -6.764 -2.036 1.00 0.00 C ATOM 213 CD1 LEU A 15 -6.131 -7.955 -2.687 1.00 0.00 C ATOM 214 CD2 LEU A 15 -7.360 -5.816 -3.109 1.00 0.00 C ATOM 0 H LEU A 15 -7.666 -4.750 -0.976 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.346 -6.768 0.340 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.741 -8.317 -0.873 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.874 -7.378 -1.824 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.135 -6.209 -1.409 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.300 -7.600 -3.296 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.754 -8.623 -1.913 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.839 -8.494 -3.317 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.527 -5.438 -3.702 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.054 -6.351 -3.757 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.876 -4.981 -2.635 1.00 0.00 H new ATOM 226 N PRO A 16 -7.659 -7.882 1.998 1.00 0.00 N ATOM 227 CA PRO A 16 -6.830 -8.137 3.196 1.00 0.00 C ATOM 228 C PRO A 16 -5.387 -8.479 2.805 1.00 0.00 C ATOM 229 O PRO A 16 -5.161 -9.075 1.749 1.00 0.00 O ATOM 230 CB PRO A 16 -7.557 -9.263 3.932 1.00 0.00 C ATOM 231 CG PRO A 16 -8.469 -9.929 2.899 1.00 0.00 C ATOM 232 CD PRO A 16 -8.665 -8.934 1.764 1.00 0.00 C ATOM 0 HA PRO A 16 -6.725 -7.266 3.842 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.847 -9.980 4.345 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.137 -8.871 4.768 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.022 -10.852 2.529 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.426 -10.196 3.346 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.520 -9.409 0.794 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.674 -8.523 1.770 1.00 0.00 H new ATOM 240 N SER A 17 -4.440 -8.139 3.674 1.00 0.00 N ATOM 241 CA SER A 17 -3.001 -8.439 3.465 1.00 0.00 C ATOM 242 C SER A 17 -2.694 -9.909 3.172 1.00 0.00 C ATOM 243 O SER A 17 -1.702 -10.230 2.520 1.00 0.00 O ATOM 244 CB SER A 17 -2.086 -7.986 4.610 1.00 0.00 C ATOM 245 OG SER A 17 -2.089 -8.948 5.677 1.00 0.00 O ATOM 0 H SER A 17 -4.634 -7.648 4.547 1.00 0.00 H new ATOM 0 HA SER A 17 -2.781 -7.847 2.577 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.070 -7.852 4.238 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.418 -7.018 4.986 1.00 0.00 H new ATOM 0 HG SER A 17 -1.498 -8.641 6.396 1.00 0.00 H new ATOM 251 N ARG A 18 -3.646 -10.781 3.514 1.00 0.00 N ATOM 252 CA ARG A 18 -3.624 -12.219 3.169 1.00 0.00 C ATOM 253 C ARG A 18 -3.509 -12.480 1.651 1.00 0.00 C ATOM 254 O ARG A 18 -3.209 -13.591 1.229 1.00 0.00 O ATOM 255 CB ARG A 18 -4.868 -12.896 3.743 1.00 0.00 C ATOM 256 CG ARG A 18 -6.188 -12.508 3.053 1.00 0.00 C ATOM 257 CD ARG A 18 -6.660 -13.524 2.013 1.00 0.00 C ATOM 258 NE ARG A 18 -8.075 -13.865 2.283 1.00 0.00 N ATOM 259 CZ ARG A 18 -8.535 -14.532 3.349 1.00 0.00 C ATOM 260 NH1 ARG A 18 -7.721 -14.967 4.299 1.00 0.00 N ATOM 261 NH2 ARG A 18 -9.834 -14.754 3.485 1.00 0.00 N ATOM 0 H ARG A 18 -4.472 -10.510 4.048 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.726 -12.648 3.614 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.742 -13.976 3.674 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.942 -12.651 4.803 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.963 -12.390 3.811 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.064 -11.538 2.571 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.557 -13.112 1.009 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.042 -14.421 2.054 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.763 -13.564 1.593 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.718 -14.796 4.229 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.097 -15.473 5.101 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.486 -14.417 2.777 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.182 -15.262 4.298 1.00 0.00 H new ATOM 275 N ALA A 19 -3.924 -11.476 0.873 1.00 0.00 N ATOM 276 CA ALA A 19 -3.868 -11.518 -0.593 1.00 0.00 C ATOM 277 C ALA A 19 -2.719 -10.665 -1.147 1.00 0.00 C ATOM 278 O ALA A 19 -2.507 -10.635 -2.362 1.00 0.00 O ATOM 279 CB ALA A 19 -5.229 -11.039 -1.118 1.00 0.00 C ATOM 0 H ALA A 19 -4.310 -10.607 1.243 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.668 -12.536 -0.929 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.225 -11.057 -2.208 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.014 -11.698 -0.747 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.415 -10.022 -0.772 1.00 0.00 H new ATOM 285 N ILE A 20 -1.911 -10.097 -0.258 1.00 0.00 N ATOM 286 CA ILE A 20 -0.764 -9.240 -0.595 1.00 0.00 C ATOM 287 C ILE A 20 0.508 -10.075 -0.400 1.00 0.00 C ATOM 288 O ILE A 20 0.879 -10.447 0.707 1.00 0.00 O ATOM 289 CB ILE A 20 -0.789 -7.972 0.275 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.865 -6.968 -0.175 1.00 0.00 C ATOM 291 CG2 ILE A 20 0.577 -7.267 0.294 1.00 0.00 C ATOM 292 CD1 ILE A 20 -3.336 -7.375 -0.041 1.00 0.00 C ATOM 0 H ILE A 20 -2.034 -10.219 0.747 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.801 -8.900 -1.630 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.034 -8.313 1.281 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.721 -6.049 0.393 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.680 -6.728 -1.222 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.518 -6.376 0.919 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.330 -7.944 0.697 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.853 -6.980 -0.721 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.972 -6.565 -0.398 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.521 -8.270 -0.635 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.563 -7.580 1.005 1.00 0.00 H new ATOM 304 N VAL A 21 1.138 -10.284 -1.543 1.00 0.00 N ATOM 305 CA VAL A 21 2.411 -11.038 -1.609 1.00 0.00 C ATOM 306 C VAL A 21 3.642 -10.121 -1.510 1.00 0.00 C ATOM 307 O VAL A 21 4.551 -10.375 -0.724 1.00 0.00 O ATOM 308 CB VAL A 21 2.463 -11.980 -2.819 1.00 0.00 C ATOM 309 CG1 VAL A 21 1.409 -13.076 -2.666 1.00 0.00 C ATOM 310 CG2 VAL A 21 2.316 -11.323 -4.195 1.00 0.00 C ATOM 0 H VAL A 21 0.802 -9.949 -2.446 1.00 0.00 H new ATOM 0 HA VAL A 21 2.444 -11.676 -0.726 1.00 0.00 H new ATOM 0 HB VAL A 21 3.476 -12.383 -2.807 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.450 -13.743 -3.527 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.605 -13.645 -1.757 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.419 -12.623 -2.604 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.368 -12.087 -4.971 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.355 -10.812 -4.253 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.120 -10.602 -4.341 1.00 0.00 H new ATOM 320 N GLY A 22 3.569 -9.018 -2.247 1.00 0.00 N ATOM 321 CA GLY A 22 4.613 -7.985 -2.301 1.00 0.00 C ATOM 322 C GLY A 22 3.945 -6.613 -2.220 1.00 0.00 C ATOM 323 O GLY A 22 2.706 -6.510 -2.249 1.00 0.00 O ATOM 0 H GLY A 22 2.766 -8.807 -2.839 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.315 -8.113 -1.477 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.185 -8.073 -3.224 1.00 0.00 H new ATOM 327 N PHE A 23 4.785 -5.621 -1.959 1.00 0.00 N ATOM 328 CA PHE A 23 4.396 -4.202 -1.862 1.00 0.00 C ATOM 329 C PHE A 23 5.582 -3.291 -1.571 1.00 0.00 C ATOM 330 O PHE A 23 6.628 -3.746 -1.118 1.00 0.00 O ATOM 331 CB PHE A 23 3.284 -3.954 -0.837 1.00 0.00 C ATOM 332 CG PHE A 23 3.678 -4.346 0.569 1.00 0.00 C ATOM 333 CD1 PHE A 23 3.832 -5.704 0.919 1.00 0.00 C ATOM 334 CD2 PHE A 23 3.883 -3.306 1.489 1.00 0.00 C ATOM 335 CE1 PHE A 23 4.246 -6.036 2.225 1.00 0.00 C ATOM 336 CE2 PHE A 23 4.251 -3.640 2.793 1.00 0.00 C ATOM 337 CZ PHE A 23 4.451 -4.996 3.145 1.00 0.00 C ATOM 0 H PHE A 23 5.781 -5.774 -1.804 1.00 0.00 H new ATOM 0 HA PHE A 23 4.003 -3.951 -2.847 1.00 0.00 H new ATOM 0 HB2 PHE A 23 3.013 -2.898 -0.851 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.396 -4.515 -1.129 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.635 -6.480 0.195 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.759 -2.274 1.195 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.402 -7.066 2.511 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.383 -2.864 3.533 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.770 -5.237 4.148 1.00 0.00 H new ATOM 347 N THR A 24 5.333 -2.010 -1.774 1.00 0.00 N ATOM 348 CA THR A 24 6.341 -0.962 -1.577 1.00 0.00 C ATOM 349 C THR A 24 5.665 0.291 -1.004 1.00 0.00 C ATOM 350 O THR A 24 4.442 0.427 -0.970 1.00 0.00 O ATOM 351 CB THR A 24 7.052 -0.663 -2.910 1.00 0.00 C ATOM 352 OG1 THR A 24 7.093 -1.842 -3.729 1.00 0.00 O ATOM 353 CG2 THR A 24 8.487 -0.194 -2.667 1.00 0.00 C ATOM 0 H THR A 24 4.426 -1.657 -2.081 1.00 0.00 H new ATOM 0 HA THR A 24 7.096 -1.298 -0.866 1.00 0.00 H new ATOM 0 HB THR A 24 6.491 0.124 -3.414 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.249 -1.929 -4.220 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.969 0.011 -3.623 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.476 0.714 -2.064 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.040 -0.972 -2.141 1.00 0.00 H new ATOM 361 N ARG A 25 6.510 1.206 -0.526 1.00 0.00 N ATOM 362 CA ARG A 25 6.039 2.450 0.096 1.00 0.00 C ATOM 363 C ARG A 25 6.087 3.576 -0.945 1.00 0.00 C ATOM 364 O ARG A 25 6.959 3.594 -1.811 1.00 0.00 O ATOM 365 CB ARG A 25 6.917 2.874 1.291 1.00 0.00 C ATOM 366 CG ARG A 25 7.513 1.729 2.126 1.00 0.00 C ATOM 367 CD ARG A 25 8.952 1.418 1.706 1.00 0.00 C ATOM 368 NE ARG A 25 9.777 2.636 1.880 1.00 0.00 N ATOM 369 CZ ARG A 25 11.043 2.809 1.508 1.00 0.00 C ATOM 370 NH1 ARG A 25 11.736 1.850 0.915 1.00 0.00 N ATOM 371 NH2 ARG A 25 11.622 3.979 1.728 1.00 0.00 N ATOM 0 H ARG A 25 7.525 1.111 -0.557 1.00 0.00 H new ATOM 0 HA ARG A 25 5.026 2.272 0.456 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.735 3.488 0.916 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.320 3.506 1.949 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.491 1.998 3.182 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.899 0.836 2.012 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.352 0.602 2.308 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.979 1.090 0.667 1.00 0.00 H new ATOM 0 HE ARG A 25 9.325 3.429 2.335 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.301 0.946 0.731 1.00 0.00 H new ATOM 0 HH12 ARG A 25 12.705 2.015 0.642 1.00 0.00 H new ATOM 0 HH21 ARG A 25 11.098 4.731 2.176 1.00 0.00 H new ATOM 0 HH22 ARG A 25 12.592 4.129 1.449 1.00 0.00 H new ATOM 385 N GLN A 26 5.073 4.438 -0.894 1.00 0.00 N ATOM 386 CA GLN A 26 4.991 5.592 -1.801 1.00 0.00 C ATOM 387 C GLN A 26 4.837 6.863 -0.975 1.00 0.00 C ATOM 388 O GLN A 26 3.864 7.046 -0.242 1.00 0.00 O ATOM 389 CB GLN A 26 3.806 5.447 -2.747 1.00 0.00 C ATOM 390 CG GLN A 26 3.899 6.355 -3.977 1.00 0.00 C ATOM 391 CD GLN A 26 2.592 6.269 -4.762 1.00 0.00 C ATOM 392 OE1 GLN A 26 1.530 6.689 -4.129 1.00 0.00 O flip ATOM 393 NE2 GLN A 26 2.523 5.875 -5.926 1.00 0.00 N flip ATOM 0 H GLN A 26 4.296 4.363 -0.237 1.00 0.00 H new ATOM 0 HA GLN A 26 5.902 5.643 -2.397 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.736 4.410 -3.074 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.888 5.673 -2.205 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.087 7.384 -3.671 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.736 6.052 -4.606 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.363 5.550 -6.405 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.626 5.873 -6.411 1.00 0.00 H new ATOM 402 N MET A 27 5.806 7.727 -1.205 1.00 0.00 N ATOM 403 CA MET A 27 5.907 9.031 -0.522 1.00 0.00 C ATOM 404 C MET A 27 5.278 10.119 -1.407 1.00 0.00 C ATOM 405 O MET A 27 5.293 10.040 -2.637 1.00 0.00 O ATOM 406 CB MET A 27 7.367 9.408 -0.219 1.00 0.00 C ATOM 407 CG MET A 27 8.290 8.241 0.153 1.00 0.00 C ATOM 408 SD MET A 27 9.260 7.708 -1.301 1.00 0.00 S ATOM 409 CE MET A 27 8.887 5.972 -1.378 1.00 0.00 C ATOM 0 H MET A 27 6.558 7.556 -1.873 1.00 0.00 H new ATOM 0 HA MET A 27 5.376 8.953 0.426 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.782 9.912 -1.092 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.375 10.129 0.599 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.962 8.543 0.956 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.698 7.407 0.529 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.914 5.640 -2.416 1.00 0.00 H new ATOM 0 HE2 MET A 27 9.624 5.415 -0.799 1.00 0.00 H new ATOM 0 HE3 MET A 27 7.893 5.795 -0.966 1.00 0.00 H new ATOM 419 N ALA A 28 4.802 11.152 -0.722 1.00 0.00 N ATOM 420 CA ALA A 28 4.187 12.339 -1.345 1.00 0.00 C ATOM 421 C ALA A 28 5.258 13.352 -1.746 1.00 0.00 C ATOM 422 O ALA A 28 5.822 14.033 -0.892 1.00 0.00 O ATOM 423 CB ALA A 28 3.242 12.958 -0.319 1.00 0.00 C ATOM 0 H ALA A 28 4.828 11.198 0.297 1.00 0.00 H new ATOM 0 HA ALA A 28 3.646 12.053 -2.247 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.768 13.841 -0.747 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.476 12.232 -0.045 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.806 13.243 0.569 1.00 0.00 H new ATOM 429 N ASP A 29 5.634 13.305 -3.029 1.00 0.00 N ATOM 430 CA ASP A 29 6.683 14.172 -3.620 1.00 0.00 C ATOM 431 C ASP A 29 6.916 13.890 -5.104 1.00 0.00 C ATOM 432 O ASP A 29 6.903 14.810 -5.917 1.00 0.00 O ATOM 433 CB ASP A 29 8.043 14.062 -2.912 1.00 0.00 C ATOM 434 CG ASP A 29 8.372 15.340 -2.141 1.00 0.00 C ATOM 435 OD1 ASP A 29 8.831 16.292 -2.816 1.00 0.00 O ATOM 436 OD2 ASP A 29 8.287 15.308 -0.895 1.00 0.00 O ATOM 0 H ASP A 29 5.219 12.660 -3.701 1.00 0.00 H new ATOM 0 HA ASP A 29 6.287 15.179 -3.486 1.00 0.00 H new ATOM 0 HB2 ASP A 29 8.031 13.214 -2.227 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.824 13.867 -3.647 1.00 0.00 H new ATOM 442 N GLU A 30 7.270 12.640 -5.383 1.00 0.00 N ATOM 443 CA GLU A 30 7.604 12.158 -6.733 1.00 0.00 C ATOM 444 C GLU A 30 6.394 12.286 -7.692 1.00 0.00 C ATOM 445 O GLU A 30 5.553 13.158 -7.512 1.00 0.00 O ATOM 446 CB GLU A 30 8.115 10.713 -6.588 1.00 0.00 C ATOM 447 CG GLU A 30 9.184 10.410 -7.648 1.00 0.00 C ATOM 448 CD GLU A 30 10.556 10.185 -7.013 1.00 0.00 C ATOM 449 OE1 GLU A 30 11.035 11.110 -6.315 1.00 0.00 O ATOM 450 OE2 GLU A 30 11.074 9.068 -7.212 1.00 0.00 O ATOM 0 H GLU A 30 7.336 11.914 -4.669 1.00 0.00 H new ATOM 0 HA GLU A 30 8.385 12.769 -7.186 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.531 10.567 -5.591 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.284 10.015 -6.692 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.895 9.525 -8.215 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.241 11.237 -8.356 1.00 0.00 H new ATOM 457 N ALA A 31 6.222 11.340 -8.613 1.00 0.00 N ATOM 458 CA ALA A 31 5.024 11.263 -9.494 1.00 0.00 C ATOM 459 C ALA A 31 3.709 11.275 -8.694 1.00 0.00 C ATOM 460 O ALA A 31 2.664 11.694 -9.175 1.00 0.00 O ATOM 461 CB ALA A 31 5.118 9.991 -10.344 1.00 0.00 C ATOM 0 H ALA A 31 6.901 10.598 -8.782 1.00 0.00 H new ATOM 0 HA ALA A 31 5.011 12.146 -10.132 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.246 9.923 -10.994 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.022 10.026 -10.952 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.153 9.119 -9.691 1.00 0.00 H new ATOM 467 N CYS A 32 3.820 10.901 -7.422 1.00 0.00 N ATOM 468 CA CYS A 32 2.730 10.997 -6.448 1.00 0.00 C ATOM 469 C CYS A 32 2.878 12.228 -5.573 1.00 0.00 C ATOM 470 O CYS A 32 3.953 12.487 -5.022 1.00 0.00 O ATOM 471 CB CYS A 32 2.702 9.744 -5.591 1.00 0.00 C ATOM 472 SG CYS A 32 1.053 9.481 -4.849 1.00 0.00 S ATOM 0 H CYS A 32 4.680 10.517 -7.031 1.00 0.00 H new ATOM 0 HA CYS A 32 1.790 11.088 -6.992 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.971 8.880 -6.198 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.449 9.824 -4.802 1.00 0.00 H new ATOM 0 HG CYS A 32 0.939 8.242 -4.473 1.00 0.00 H new ATOM 477 N ASP A 33 1.738 12.866 -5.355 1.00 0.00 N ATOM 478 CA ASP A 33 1.637 14.022 -4.440 1.00 0.00 C ATOM 479 C ASP A 33 1.112 13.619 -3.050 1.00 0.00 C ATOM 480 O ASP A 33 1.071 14.439 -2.139 1.00 0.00 O ATOM 481 CB ASP A 33 0.737 15.094 -5.069 1.00 0.00 C ATOM 482 CG ASP A 33 0.709 16.424 -4.303 1.00 0.00 C ATOM 483 OD1 ASP A 33 -0.315 17.117 -4.432 1.00 0.00 O ATOM 484 OD2 ASP A 33 1.704 16.716 -3.607 1.00 0.00 O ATOM 0 H ASP A 33 0.856 12.609 -5.798 1.00 0.00 H new ATOM 0 HA ASP A 33 2.639 14.425 -4.293 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.074 15.282 -6.088 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.279 14.705 -5.136 1.00 0.00 H new ATOM 490 N ILE A 34 0.616 12.397 -2.942 1.00 0.00 N ATOM 491 CA ILE A 34 0.127 11.873 -1.658 1.00 0.00 C ATOM 492 C ILE A 34 0.900 10.585 -1.315 1.00 0.00 C ATOM 493 O ILE A 34 1.657 10.048 -2.112 1.00 0.00 O ATOM 494 CB ILE A 34 -1.386 11.644 -1.647 1.00 0.00 C ATOM 495 CG1 ILE A 34 -1.757 10.521 -2.601 1.00 0.00 C ATOM 496 CG2 ILE A 34 -2.139 12.956 -1.937 1.00 0.00 C ATOM 497 CD1 ILE A 34 -2.937 9.745 -2.046 1.00 0.00 C ATOM 0 H ILE A 34 0.538 11.743 -3.721 1.00 0.00 H new ATOM 0 HA ILE A 34 0.311 12.624 -0.890 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.695 11.327 -0.651 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.007 10.930 -3.580 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.906 9.855 -2.742 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.213 12.770 -1.924 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.890 13.695 -1.175 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.848 13.334 -2.917 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.199 8.941 -2.733 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.671 9.322 -1.077 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.789 10.414 -1.928 1.00 0.00 H new ATOM 509 N ASN A 35 0.594 10.069 -0.150 1.00 0.00 N ATOM 510 CA ASN A 35 1.212 8.816 0.295 1.00 0.00 C ATOM 511 C ASN A 35 0.274 7.660 -0.045 1.00 0.00 C ATOM 512 O ASN A 35 -0.936 7.772 0.113 1.00 0.00 O ATOM 513 CB ASN A 35 1.494 8.876 1.794 1.00 0.00 C ATOM 514 CG ASN A 35 2.377 10.060 2.180 1.00 0.00 C ATOM 515 OD1 ASN A 35 3.582 10.063 2.014 1.00 0.00 O ATOM 516 ND2 ASN A 35 1.743 11.116 2.619 1.00 0.00 N ATOM 0 H ASN A 35 -0.068 10.480 0.508 1.00 0.00 H new ATOM 0 HA ASN A 35 2.163 8.663 -0.215 1.00 0.00 H new ATOM 0 HB2 ASN A 35 0.550 8.940 2.335 1.00 0.00 H new ATOM 0 HB3 ASN A 35 1.978 7.950 2.106 1.00 0.00 H new ATOM 0 HD21 ASN A 35 2.260 11.969 2.831 1.00 0.00 H new ATOM 0 HD22 ASN A 35 0.732 11.086 2.749 1.00 0.00 H new ATOM 523 N ALA A 36 0.855 6.595 -0.566 1.00 0.00 N ATOM 524 CA ALA A 36 0.100 5.361 -0.867 1.00 0.00 C ATOM 525 C ALA A 36 0.994 4.129 -0.786 1.00 0.00 C ATOM 526 O ALA A 36 2.199 4.245 -0.563 1.00 0.00 O ATOM 527 CB ALA A 36 -0.604 5.445 -2.232 1.00 0.00 C ATOM 0 H ALA A 36 1.848 6.545 -0.795 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.673 5.262 -0.105 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.149 4.519 -2.418 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.302 6.283 -2.231 1.00 0.00 H new ATOM 0 HB3 ALA A 36 0.139 5.593 -3.016 1.00 0.00 H new ATOM 533 N ILE A 37 0.365 2.976 -0.658 1.00 0.00 N ATOM 534 CA ILE A 37 1.105 1.722 -0.515 1.00 0.00 C ATOM 535 C ILE A 37 0.910 0.921 -1.791 1.00 0.00 C ATOM 536 O ILE A 37 -0.212 0.522 -2.073 1.00 0.00 O ATOM 537 CB ILE A 37 0.629 0.946 0.722 1.00 0.00 C ATOM 538 CG1 ILE A 37 0.750 1.841 1.970 1.00 0.00 C ATOM 539 CG2 ILE A 37 1.306 -0.428 0.870 1.00 0.00 C ATOM 540 CD1 ILE A 37 2.082 2.581 2.200 1.00 0.00 C ATOM 0 H ILE A 37 -0.650 2.874 -0.649 1.00 0.00 H new ATOM 0 HA ILE A 37 2.167 1.919 -0.366 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.425 0.700 0.594 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.044 2.587 1.925 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.556 1.222 2.846 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.927 -0.926 1.762 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.087 -1.038 -0.006 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.384 -0.295 0.959 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.018 3.170 3.115 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.890 1.855 2.292 1.00 0.00 H new ATOM 0 HD13 ILE A 37 2.282 3.242 1.356 1.00 0.00 H new ATOM 552 N ILE A 38 2.022 0.868 -2.506 1.00 0.00 N ATOM 553 CA ILE A 38 2.143 0.154 -3.784 1.00 0.00 C ATOM 554 C ILE A 38 2.108 -1.361 -3.537 1.00 0.00 C ATOM 555 O ILE A 38 3.140 -2.011 -3.464 1.00 0.00 O ATOM 556 CB ILE A 38 3.379 0.684 -4.528 1.00 0.00 C ATOM 557 CG1 ILE A 38 3.018 2.032 -5.133 1.00 0.00 C ATOM 558 CG2 ILE A 38 3.886 -0.193 -5.664 1.00 0.00 C ATOM 559 CD1 ILE A 38 4.226 2.966 -5.085 1.00 0.00 C ATOM 0 H ILE A 38 2.886 1.326 -2.216 1.00 0.00 H new ATOM 0 HA ILE A 38 1.297 0.342 -4.445 1.00 0.00 H new ATOM 0 HB ILE A 38 4.176 0.723 -3.785 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.690 1.901 -6.164 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.184 2.474 -4.587 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.759 0.272 -6.121 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.160 -1.173 -5.273 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.102 -0.307 -6.413 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.959 3.929 -5.520 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.535 3.109 -4.049 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.048 2.527 -5.651 1.00 0.00 H new ATOM 571 N PHE A 39 0.901 -1.847 -3.285 1.00 0.00 N ATOM 572 CA PHE A 39 0.627 -3.283 -3.130 1.00 0.00 C ATOM 573 C PHE A 39 0.860 -4.041 -4.419 1.00 0.00 C ATOM 574 O PHE A 39 0.698 -3.510 -5.512 1.00 0.00 O ATOM 575 CB PHE A 39 -0.795 -3.556 -2.644 1.00 0.00 C ATOM 576 CG PHE A 39 -0.889 -3.261 -1.158 1.00 0.00 C ATOM 577 CD1 PHE A 39 -0.124 -4.065 -0.292 1.00 0.00 C ATOM 578 CD2 PHE A 39 -1.831 -2.345 -0.662 1.00 0.00 C ATOM 579 CE1 PHE A 39 -0.333 -3.987 1.096 1.00 0.00 C ATOM 580 CE2 PHE A 39 -2.033 -2.278 0.729 1.00 0.00 C ATOM 581 CZ PHE A 39 -1.294 -3.093 1.602 1.00 0.00 C ATOM 0 H PHE A 39 0.074 -1.259 -3.180 1.00 0.00 H new ATOM 0 HA PHE A 39 1.327 -3.635 -2.373 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.504 -2.937 -3.194 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.063 -4.595 -2.837 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.620 -4.738 -0.692 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.387 -1.707 -1.333 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.240 -4.608 1.768 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.765 -1.592 1.130 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.464 -3.033 2.667 1.00 0.00 H new ATOM 591 N HIS A 40 1.214 -5.305 -4.238 1.00 0.00 N ATOM 592 CA HIS A 40 1.491 -6.235 -5.347 1.00 0.00 C ATOM 593 C HIS A 40 0.896 -7.586 -4.977 1.00 0.00 C ATOM 594 O HIS A 40 1.574 -8.512 -4.529 1.00 0.00 O ATOM 595 CB HIS A 40 3.006 -6.400 -5.539 1.00 0.00 C ATOM 596 CG HIS A 40 3.689 -5.073 -5.858 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.302 -4.220 -6.782 1.00 0.00 N ATOM 598 CD2 HIS A 40 4.760 -4.598 -5.252 1.00 0.00 C ATOM 599 CE1 HIS A 40 4.168 -3.214 -6.773 1.00 0.00 C ATOM 600 NE2 HIS A 40 5.044 -3.423 -5.796 1.00 0.00 N ATOM 0 H HIS A 40 1.321 -5.727 -3.315 1.00 0.00 H new ATOM 0 HA HIS A 40 1.059 -5.849 -6.270 1.00 0.00 H new ATOM 0 HB2 HIS A 40 3.442 -6.824 -4.635 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.194 -7.108 -6.346 1.00 0.00 H new ATOM 0 HD1 HIS A 40 2.489 -4.314 -7.391 1.00 0.00 H new ATOM 0 HD2 HIS A 40 5.307 -5.080 -4.455 1.00 0.00 H new ATOM 0 HE1 HIS A 40 4.162 -2.369 -7.446 1.00 0.00 H new ATOM 609 N THR A 41 -0.420 -7.556 -4.895 1.00 0.00 N ATOM 610 CA THR A 41 -1.201 -8.760 -4.559 1.00 0.00 C ATOM 611 C THR A 41 -0.983 -9.829 -5.650 1.00 0.00 C ATOM 612 O THR A 41 -0.206 -9.646 -6.592 1.00 0.00 O ATOM 613 CB THR A 41 -2.690 -8.395 -4.419 1.00 0.00 C ATOM 614 OG1 THR A 41 -3.249 -8.319 -5.706 1.00 0.00 O ATOM 615 CG2 THR A 41 -2.942 -7.103 -3.637 1.00 0.00 C ATOM 0 H THR A 41 -0.982 -6.720 -5.054 1.00 0.00 H new ATOM 0 HA THR A 41 -0.866 -9.168 -3.605 1.00 0.00 H new ATOM 0 HB THR A 41 -3.170 -9.178 -3.831 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.650 -7.812 -6.293 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.014 -6.914 -3.582 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.539 -7.203 -2.629 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.453 -6.270 -4.142 1.00 0.00 H new ATOM 623 N LYS A 42 -1.692 -10.936 -5.528 1.00 0.00 N ATOM 624 CA LYS A 42 -1.566 -12.029 -6.520 1.00 0.00 C ATOM 625 C LYS A 42 -2.691 -12.025 -7.568 1.00 0.00 C ATOM 626 O LYS A 42 -2.497 -12.462 -8.701 1.00 0.00 O ATOM 627 CB LYS A 42 -1.459 -13.357 -5.770 1.00 0.00 C ATOM 628 CG LYS A 42 -0.477 -14.295 -6.475 1.00 0.00 C ATOM 629 CD LYS A 42 0.294 -15.086 -5.427 1.00 0.00 C ATOM 630 CE LYS A 42 1.013 -16.312 -6.014 1.00 0.00 C ATOM 631 NZ LYS A 42 0.011 -17.346 -6.273 1.00 0.00 N ATOM 0 H LYS A 42 -2.354 -11.117 -4.773 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.658 -11.873 -7.102 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.128 -13.178 -4.747 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.440 -13.827 -5.710 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.014 -14.973 -7.138 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.212 -13.722 -7.095 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.027 -14.433 -4.953 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.394 -15.413 -4.647 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.531 -16.045 -6.935 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.768 -16.679 -5.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 0.443 -18.285 -6.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.776 -17.242 -5.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -0.347 -17.247 -7.244 1.00 0.00 H new ATOM 645 N LYS A 43 -3.818 -11.411 -7.211 1.00 0.00 N ATOM 646 CA LYS A 43 -4.976 -11.246 -8.103 1.00 0.00 C ATOM 647 C LYS A 43 -5.355 -9.762 -8.298 1.00 0.00 C ATOM 648 O LYS A 43 -6.524 -9.396 -8.415 1.00 0.00 O ATOM 649 CB LYS A 43 -6.126 -12.085 -7.531 1.00 0.00 C ATOM 650 CG LYS A 43 -6.800 -12.936 -8.622 1.00 0.00 C ATOM 651 CD LYS A 43 -7.783 -12.125 -9.479 1.00 0.00 C ATOM 652 CE LYS A 43 -8.185 -12.901 -10.736 1.00 0.00 C ATOM 653 NZ LYS A 43 -9.627 -13.197 -10.715 1.00 0.00 N ATOM 0 H LYS A 43 -3.959 -11.008 -6.285 1.00 0.00 H new ATOM 0 HA LYS A 43 -4.732 -11.601 -9.104 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -5.746 -12.736 -6.743 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.865 -11.427 -7.073 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.034 -13.369 -9.265 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -7.330 -13.766 -8.155 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.672 -11.888 -8.894 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -7.327 -11.177 -9.763 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.939 -12.320 -11.625 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.617 -13.830 -10.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.886 -13.724 -11.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -9.852 -13.770 -9.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -10.164 -12.307 -10.680 1.00 0.00 H new ATOM 667 N ARG A 44 -4.330 -8.916 -8.298 1.00 0.00 N ATOM 668 CA ARG A 44 -4.465 -7.452 -8.509 1.00 0.00 C ATOM 669 C ARG A 44 -3.074 -6.870 -8.717 1.00 0.00 C ATOM 670 O ARG A 44 -2.139 -7.087 -7.942 1.00 0.00 O ATOM 671 CB ARG A 44 -5.117 -6.776 -7.300 1.00 0.00 C ATOM 672 CG ARG A 44 -6.277 -5.881 -7.690 1.00 0.00 C ATOM 673 CD ARG A 44 -7.311 -5.988 -6.585 1.00 0.00 C ATOM 674 NE ARG A 44 -8.497 -5.196 -6.933 1.00 0.00 N ATOM 675 CZ ARG A 44 -9.744 -5.416 -6.528 1.00 0.00 C ATOM 676 NH1 ARG A 44 -10.057 -6.418 -5.711 1.00 0.00 N ATOM 677 NH2 ARG A 44 -10.718 -4.635 -6.957 1.00 0.00 N ATOM 0 H ARG A 44 -3.366 -9.216 -8.151 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.098 -7.275 -9.379 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.469 -7.540 -6.607 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.369 -6.186 -6.771 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -5.945 -4.850 -7.809 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.700 -6.192 -8.645 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -7.590 -7.031 -6.436 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.889 -5.633 -5.645 1.00 0.00 H new ATOM 0 HE ARG A 44 -8.349 -4.396 -7.548 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -9.329 -7.048 -5.374 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -11.025 -6.556 -5.421 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.512 -3.867 -7.596 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -11.677 -4.799 -6.649 1.00 0.00 H new ATOM 691 N LYS A 45 -2.963 -6.165 -9.835 1.00 0.00 N ATOM 692 CA LYS A 45 -1.730 -5.437 -10.168 1.00 0.00 C ATOM 693 C LYS A 45 -1.420 -4.370 -9.108 1.00 0.00 C ATOM 694 O LYS A 45 -2.125 -4.248 -8.104 1.00 0.00 O ATOM 695 CB LYS A 45 -1.836 -4.828 -11.570 1.00 0.00 C ATOM 696 CG LYS A 45 -1.247 -5.789 -12.600 1.00 0.00 C ATOM 697 CD LYS A 45 -1.161 -5.110 -13.973 1.00 0.00 C ATOM 698 CE LYS A 45 -2.060 -5.799 -14.998 1.00 0.00 C ATOM 699 NZ LYS A 45 -1.236 -6.534 -15.967 1.00 0.00 N ATOM 0 H LYS A 45 -3.705 -6.077 -10.529 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.898 -6.141 -10.170 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.879 -4.621 -11.808 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.306 -3.876 -11.603 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -0.255 -6.110 -12.283 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.865 -6.684 -12.667 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.450 -4.063 -13.881 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.129 -5.126 -14.324 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.743 -6.483 -14.495 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.672 -5.059 -15.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.852 -7.001 -16.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.601 -5.871 -16.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.670 -7.251 -15.469 1.00 0.00 H new ATOM 713 N SER A 46 -0.320 -3.643 -9.312 1.00 0.00 N ATOM 714 CA SER A 46 0.132 -2.556 -8.437 1.00 0.00 C ATOM 715 C SER A 46 -1.038 -1.706 -7.931 1.00 0.00 C ATOM 716 O SER A 46 -1.838 -1.167 -8.696 1.00 0.00 O ATOM 717 CB SER A 46 1.152 -1.639 -9.124 1.00 0.00 C ATOM 718 OG SER A 46 1.248 -1.940 -10.519 1.00 0.00 O ATOM 0 H SER A 46 0.297 -3.796 -10.109 1.00 0.00 H new ATOM 0 HA SER A 46 0.615 -3.044 -7.590 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.858 -0.598 -8.992 1.00 0.00 H new ATOM 0 HB3 SER A 46 2.128 -1.757 -8.654 1.00 0.00 H new ATOM 0 HG SER A 46 1.902 -1.343 -10.938 1.00 0.00 H new ATOM 724 N VAL A 47 -1.227 -1.799 -6.620 1.00 0.00 N ATOM 725 CA VAL A 47 -2.347 -1.130 -5.943 1.00 0.00 C ATOM 726 C VAL A 47 -1.763 0.039 -5.146 1.00 0.00 C ATOM 727 O VAL A 47 -0.787 -0.132 -4.446 1.00 0.00 O ATOM 728 CB VAL A 47 -3.083 -2.195 -5.102 1.00 0.00 C ATOM 729 CG1 VAL A 47 -3.562 -1.750 -3.722 1.00 0.00 C ATOM 730 CG2 VAL A 47 -4.227 -2.794 -5.926 1.00 0.00 C ATOM 0 H VAL A 47 -0.620 -2.332 -5.997 1.00 0.00 H new ATOM 0 HA VAL A 47 -3.090 -0.705 -6.617 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.334 -2.953 -4.872 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.064 -2.581 -3.226 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.707 -1.433 -3.125 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -4.258 -0.918 -3.829 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -4.747 -3.546 -5.333 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.926 -2.005 -6.206 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -3.823 -3.257 -6.826 1.00 0.00 H new ATOM 740 N CYS A 48 -2.397 1.190 -5.247 1.00 0.00 N ATOM 741 CA CYS A 48 -1.980 2.358 -4.447 1.00 0.00 C ATOM 742 C CYS A 48 -3.059 2.702 -3.421 1.00 0.00 C ATOM 743 O CYS A 48 -4.161 3.151 -3.740 1.00 0.00 O ATOM 744 CB CYS A 48 -1.722 3.583 -5.318 1.00 0.00 C ATOM 745 SG CYS A 48 0.030 3.851 -5.752 1.00 0.00 S ATOM 0 H CYS A 48 -3.194 1.356 -5.862 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.050 2.089 -3.946 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.300 3.487 -6.237 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.093 4.466 -4.799 1.00 0.00 H new ATOM 0 HG CYS A 48 0.538 4.756 -4.969 1.00 0.00 H new ATOM 750 N ALA A 49 -2.741 2.338 -2.192 1.00 0.00 N ATOM 751 CA ALA A 49 -3.688 2.602 -1.100 1.00 0.00 C ATOM 752 C ALA A 49 -3.071 3.445 0.010 1.00 0.00 C ATOM 753 O ALA A 49 -2.047 3.064 0.580 1.00 0.00 O ATOM 754 CB ALA A 49 -4.202 1.258 -0.607 1.00 0.00 C ATOM 0 H ALA A 49 -1.873 1.876 -1.921 1.00 0.00 H new ATOM 0 HA ALA A 49 -4.523 3.201 -1.463 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -4.910 1.415 0.207 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -4.699 0.736 -1.425 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -3.366 0.658 -0.249 1.00 0.00 H new ATOM 760 N ASP A 50 -3.696 4.578 0.303 1.00 0.00 N ATOM 761 CA ASP A 50 -3.187 5.553 1.288 1.00 0.00 C ATOM 762 C ASP A 50 -2.823 4.855 2.612 1.00 0.00 C ATOM 763 O ASP A 50 -3.612 4.026 3.068 1.00 0.00 O ATOM 764 CB ASP A 50 -4.241 6.631 1.564 1.00 0.00 C ATOM 765 CG ASP A 50 -3.667 8.054 1.622 1.00 0.00 C ATOM 766 OD1 ASP A 50 -3.398 8.599 0.545 1.00 0.00 O ATOM 767 OD2 ASP A 50 -3.598 8.623 2.722 1.00 0.00 O ATOM 0 H ASP A 50 -4.575 4.858 -0.132 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.292 6.014 0.869 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.004 6.588 0.787 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -4.736 6.409 2.510 1.00 0.00 H new ATOM 773 N PRO A 51 -1.679 5.214 3.232 1.00 0.00 N ATOM 774 CA PRO A 51 -1.196 4.632 4.501 1.00 0.00 C ATOM 775 C PRO A 51 -1.971 5.129 5.718 1.00 0.00 C ATOM 776 O PRO A 51 -1.427 5.638 6.695 1.00 0.00 O ATOM 777 CB PRO A 51 0.309 4.921 4.544 1.00 0.00 C ATOM 778 CG PRO A 51 0.443 6.212 3.740 1.00 0.00 C ATOM 779 CD PRO A 51 -0.707 6.190 2.748 1.00 0.00 C ATOM 0 HA PRO A 51 -1.370 3.557 4.541 1.00 0.00 H new ATOM 0 HB2 PRO A 51 0.665 5.045 5.567 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.887 4.110 4.101 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.386 7.086 4.388 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.404 6.258 3.227 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.162 7.177 2.665 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.352 5.918 1.754 1.00 0.00 H new ATOM 787 N LYS A 52 -3.286 4.983 5.580 1.00 0.00 N ATOM 788 CA LYS A 52 -4.266 5.434 6.579 1.00 0.00 C ATOM 789 C LYS A 52 -5.158 4.284 7.023 1.00 0.00 C ATOM 790 O LYS A 52 -5.469 4.123 8.203 1.00 0.00 O ATOM 791 CB LYS A 52 -5.158 6.547 6.020 1.00 0.00 C ATOM 792 CG LYS A 52 -4.402 7.691 5.337 1.00 0.00 C ATOM 793 CD LYS A 52 -3.358 8.361 6.227 1.00 0.00 C ATOM 794 CE LYS A 52 -3.585 9.869 6.200 1.00 0.00 C ATOM 795 NZ LYS A 52 -3.366 10.339 7.564 1.00 0.00 N ATOM 0 H LYS A 52 -3.712 4.544 4.764 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.699 5.814 7.429 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.854 6.111 5.303 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.755 6.959 6.834 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.910 7.306 4.444 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.120 8.442 5.007 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.435 7.986 7.247 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.354 8.124 5.875 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.898 10.354 5.506 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.595 10.105 5.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.509 11.368 7.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.039 9.871 8.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.394 10.113 7.857 1.00 0.00 H new ATOM 809 N GLN A 53 -5.557 3.477 6.042 1.00 0.00 N ATOM 810 CA GLN A 53 -6.390 2.283 6.255 1.00 0.00 C ATOM 811 C GLN A 53 -5.690 1.316 7.221 1.00 0.00 C ATOM 812 O GLN A 53 -4.466 1.339 7.353 1.00 0.00 O ATOM 813 CB GLN A 53 -6.595 1.591 4.900 1.00 0.00 C ATOM 814 CG GLN A 53 -7.059 2.545 3.793 1.00 0.00 C ATOM 815 CD GLN A 53 -8.324 2.084 3.064 1.00 0.00 C ATOM 816 OE1 GLN A 53 -9.113 1.264 3.501 1.00 0.00 O ATOM 817 NE2 GLN A 53 -8.491 2.600 1.868 1.00 0.00 N ATOM 0 H GLN A 53 -5.311 3.631 5.064 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.349 2.573 6.685 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.660 1.120 4.596 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.330 0.794 5.015 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -7.240 3.528 4.227 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -6.255 2.661 3.066 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -7.826 3.286 1.511 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -9.286 2.315 1.296 1.00 0.00 H new ATOM 826 N ASN A 54 -6.465 0.355 7.717 1.00 0.00 N ATOM 827 CA ASN A 54 -5.953 -0.666 8.641 1.00 0.00 C ATOM 828 C ASN A 54 -5.198 -1.769 7.892 1.00 0.00 C ATOM 829 O ASN A 54 -4.047 -2.034 8.211 1.00 0.00 O ATOM 830 CB ASN A 54 -7.087 -1.259 9.494 1.00 0.00 C ATOM 831 CG ASN A 54 -8.174 -1.877 8.603 1.00 0.00 C ATOM 832 OD1 ASN A 54 -8.886 -1.192 7.891 1.00 0.00 O ATOM 833 ND2 ASN A 54 -8.076 -3.170 8.371 1.00 0.00 N ATOM 0 H ASN A 54 -7.456 0.258 7.496 1.00 0.00 H new ATOM 0 HA ASN A 54 -5.247 -0.177 9.312 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -6.685 -2.019 10.164 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -7.523 -0.480 10.120 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -8.594 -3.590 7.600 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -7.482 -3.751 8.963 1.00 0.00 H new ATOM 840 N TRP A 55 -5.773 -2.279 6.803 1.00 0.00 N ATOM 841 CA TRP A 55 -5.168 -3.339 5.984 1.00 0.00 C ATOM 842 C TRP A 55 -3.814 -2.911 5.403 1.00 0.00 C ATOM 843 O TRP A 55 -2.808 -3.618 5.526 1.00 0.00 O ATOM 844 CB TRP A 55 -6.129 -3.758 4.865 1.00 0.00 C ATOM 845 CG TRP A 55 -6.228 -2.723 3.734 1.00 0.00 C ATOM 846 CD1 TRP A 55 -6.882 -1.574 3.772 1.00 0.00 C ATOM 847 CD2 TRP A 55 -5.570 -2.784 2.507 1.00 0.00 C ATOM 848 NE1 TRP A 55 -6.681 -0.888 2.650 1.00 0.00 N ATOM 849 CE2 TRP A 55 -5.933 -1.605 1.821 1.00 0.00 C ATOM 850 CE3 TRP A 55 -4.976 -3.848 1.811 1.00 0.00 C ATOM 851 CZ2 TRP A 55 -5.752 -1.518 0.417 1.00 0.00 C ATOM 852 CZ3 TRP A 55 -4.850 -3.782 0.409 1.00 0.00 C ATOM 853 CH2 TRP A 55 -5.246 -2.626 -0.285 1.00 0.00 C ATOM 0 H TRP A 55 -6.681 -1.967 6.458 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.984 -4.195 6.633 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -5.800 -4.710 4.450 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.120 -3.921 5.288 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -7.493 -1.240 4.597 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -7.046 0.045 2.457 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -4.617 -4.714 2.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.001 -0.608 -0.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.447 -4.624 -0.135 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.161 -2.589 -1.361 1.00 0.00 H new ATOM 864 N VAL A 56 -3.791 -1.663 4.951 1.00 0.00 N ATOM 865 CA VAL A 56 -2.603 -0.970 4.458 1.00 0.00 C ATOM 866 C VAL A 56 -1.569 -0.862 5.578 1.00 0.00 C ATOM 867 O VAL A 56 -0.517 -1.498 5.477 1.00 0.00 O ATOM 868 CB VAL A 56 -3.021 0.386 3.888 1.00 0.00 C ATOM 869 CG1 VAL A 56 -1.952 1.456 3.938 1.00 0.00 C ATOM 870 CG2 VAL A 56 -3.366 0.241 2.424 1.00 0.00 C ATOM 0 H VAL A 56 -4.629 -1.083 4.916 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.129 -1.529 3.651 1.00 0.00 H new ATOM 0 HB VAL A 56 -3.858 0.693 4.515 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -2.342 2.380 3.512 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.659 1.629 4.973 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.084 1.130 3.365 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.663 1.210 2.023 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.496 -0.126 1.880 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -4.188 -0.466 2.312 1.00 0.00 H new ATOM 880 N LYS A 57 -1.918 -0.111 6.618 1.00 0.00 N ATOM 881 CA LYS A 57 -1.021 0.106 7.758 1.00 0.00 C ATOM 882 C LYS A 57 -0.523 -1.237 8.307 1.00 0.00 C ATOM 883 O LYS A 57 0.625 -1.290 8.693 1.00 0.00 O ATOM 884 CB LYS A 57 -1.653 0.968 8.861 1.00 0.00 C ATOM 885 CG LYS A 57 -2.490 0.195 9.882 1.00 0.00 C ATOM 886 CD LYS A 57 -2.816 0.987 11.130 1.00 0.00 C ATOM 887 CE LYS A 57 -3.227 0.017 12.229 1.00 0.00 C ATOM 888 NZ LYS A 57 -2.774 0.601 13.497 1.00 0.00 N ATOM 0 H LYS A 57 -2.819 0.361 6.699 1.00 0.00 H new ATOM 0 HA LYS A 57 -0.165 0.673 7.392 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.859 1.496 9.389 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -2.284 1.725 8.394 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.420 -0.121 9.410 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.954 -0.710 10.167 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.950 1.570 11.445 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.621 1.694 10.929 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.307 -0.128 12.234 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -2.775 -0.962 12.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -3.034 -0.030 14.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.741 0.719 13.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.226 1.528 13.633 1.00 0.00 H new ATOM 902 N ARG A 58 -1.365 -2.275 8.268 1.00 0.00 N ATOM 903 CA ARG A 58 -1.017 -3.647 8.676 1.00 0.00 C ATOM 904 C ARG A 58 0.042 -4.291 7.792 1.00 0.00 C ATOM 905 O ARG A 58 1.086 -4.696 8.290 1.00 0.00 O ATOM 906 CB ARG A 58 -2.225 -4.582 8.693 1.00 0.00 C ATOM 907 CG ARG A 58 -3.019 -4.480 9.985 1.00 0.00 C ATOM 908 CD ARG A 58 -3.859 -5.742 10.078 1.00 0.00 C ATOM 909 NE ARG A 58 -4.728 -5.683 11.254 1.00 0.00 N ATOM 910 CZ ARG A 58 -5.413 -6.719 11.756 1.00 0.00 C ATOM 911 NH1 ARG A 58 -5.286 -7.945 11.273 1.00 0.00 N ATOM 912 NH2 ARG A 58 -6.213 -6.527 12.797 1.00 0.00 N ATOM 0 H ARG A 58 -2.329 -2.187 7.946 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.622 -3.523 9.684 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -2.875 -4.346 7.851 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.888 -5.610 8.557 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.353 -4.394 10.843 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.652 -3.593 9.982 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.461 -5.854 9.177 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -3.211 -6.616 10.139 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.819 -4.784 11.728 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.651 -8.123 10.495 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.823 -8.711 11.679 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -6.302 -5.597 13.207 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.739 -7.309 13.187 1.00 0.00 H new ATOM 926 N ALA A 59 -0.242 -4.393 6.502 1.00 0.00 N ATOM 927 CA ALA A 59 0.727 -4.938 5.545 1.00 0.00 C ATOM 928 C ALA A 59 2.053 -4.150 5.567 1.00 0.00 C ATOM 929 O ALA A 59 3.107 -4.724 5.810 1.00 0.00 O ATOM 930 CB ALA A 59 0.093 -4.940 4.164 1.00 0.00 C ATOM 0 H ALA A 59 -1.130 -4.109 6.089 1.00 0.00 H new ATOM 0 HA ALA A 59 0.980 -5.960 5.826 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.801 -5.343 3.439 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.805 -5.558 4.177 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.172 -3.921 3.884 1.00 0.00 H new ATOM 936 N VAL A 60 1.906 -2.831 5.651 1.00 0.00 N ATOM 937 CA VAL A 60 3.041 -1.898 5.850 1.00 0.00 C ATOM 938 C VAL A 60 3.715 -2.116 7.200 1.00 0.00 C ATOM 939 O VAL A 60 4.922 -2.108 7.274 1.00 0.00 O ATOM 940 CB VAL A 60 2.609 -0.438 5.669 1.00 0.00 C ATOM 941 CG1 VAL A 60 3.685 0.619 5.969 1.00 0.00 C ATOM 942 CG2 VAL A 60 2.192 -0.274 4.218 1.00 0.00 C ATOM 0 H VAL A 60 1.001 -2.366 5.584 1.00 0.00 H new ATOM 0 HA VAL A 60 3.779 -2.117 5.078 1.00 0.00 H new ATOM 0 HB VAL A 60 1.813 -0.261 6.392 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.272 1.615 5.809 1.00 0.00 H new ATOM 0 HG12 VAL A 60 4.010 0.524 7.005 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.537 0.469 5.306 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.876 0.755 4.044 1.00 0.00 H new ATOM 0 HG22 VAL A 60 3.035 -0.509 3.568 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.365 -0.950 3.998 1.00 0.00 H new ATOM 952 N ASN A 61 2.951 -2.390 8.247 1.00 0.00 N ATOM 953 CA ASN A 61 3.469 -2.614 9.613 1.00 0.00 C ATOM 954 C ASN A 61 4.493 -3.759 9.638 1.00 0.00 C ATOM 955 O ASN A 61 5.622 -3.583 10.089 1.00 0.00 O ATOM 956 CB ASN A 61 2.305 -2.959 10.536 1.00 0.00 C ATOM 957 CG ASN A 61 2.689 -2.984 12.015 1.00 0.00 C ATOM 958 OD1 ASN A 61 3.690 -2.448 12.460 1.00 0.00 O ATOM 959 ND2 ASN A 61 1.874 -3.634 12.804 1.00 0.00 N ATOM 0 H ASN A 61 1.936 -2.467 8.183 1.00 0.00 H new ATOM 0 HA ASN A 61 3.965 -1.704 9.949 1.00 0.00 H new ATOM 0 HB2 ASN A 61 1.506 -2.232 10.388 1.00 0.00 H new ATOM 0 HB3 ASN A 61 1.905 -3.934 10.256 1.00 0.00 H new ATOM 0 HD21 ASN A 61 2.072 -3.697 13.803 1.00 0.00 H new ATOM 0 HD22 ASN A 61 1.040 -4.079 12.421 1.00 0.00 H new ATOM 966 N LEU A 62 4.125 -4.855 8.999 1.00 0.00 N ATOM 967 CA LEU A 62 5.054 -5.995 8.861 1.00 0.00 C ATOM 968 C LEU A 62 6.321 -5.623 8.063 1.00 0.00 C ATOM 969 O LEU A 62 7.433 -5.843 8.538 1.00 0.00 O ATOM 970 CB LEU A 62 4.368 -7.243 8.305 1.00 0.00 C ATOM 971 CG LEU A 62 3.089 -7.697 9.047 1.00 0.00 C ATOM 972 CD1 LEU A 62 2.986 -9.207 8.861 1.00 0.00 C ATOM 973 CD2 LEU A 62 3.049 -7.415 10.555 1.00 0.00 C ATOM 0 H LEU A 62 3.210 -4.993 8.570 1.00 0.00 H new ATOM 0 HA LEU A 62 5.382 -6.247 9.869 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.114 -7.060 7.261 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.084 -8.065 8.319 1.00 0.00 H new ATOM 0 HG LEU A 62 2.267 -7.122 8.620 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.095 -9.576 9.369 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.920 -9.439 7.798 1.00 0.00 H new ATOM 0 HD13 LEU A 62 3.869 -9.687 9.283 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.107 -7.776 10.968 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.879 -7.926 11.043 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.133 -6.342 10.727 1.00 0.00 H new ATOM 985 N LEU A 63 6.123 -4.797 7.028 1.00 0.00 N ATOM 986 CA LEU A 63 7.228 -4.143 6.291 1.00 0.00 C ATOM 987 C LEU A 63 8.028 -3.165 7.161 1.00 0.00 C ATOM 988 O LEU A 63 9.215 -3.006 6.938 1.00 0.00 O ATOM 989 CB LEU A 63 6.703 -3.456 5.025 1.00 0.00 C ATOM 990 CG LEU A 63 7.393 -2.176 4.502 1.00 0.00 C ATOM 991 CD1 LEU A 63 7.293 -2.072 2.978 1.00 0.00 C ATOM 992 CD2 LEU A 63 6.806 -0.925 5.138 1.00 0.00 C ATOM 0 H LEU A 63 5.197 -4.559 6.673 1.00 0.00 H new ATOM 0 HA LEU A 63 7.922 -4.931 5.998 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.730 -4.192 4.221 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.655 -3.212 5.198 1.00 0.00 H new ATOM 0 HG LEU A 63 8.444 -2.249 4.782 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.788 -1.161 2.642 1.00 0.00 H new ATOM 0 HD12 LEU A 63 7.776 -2.936 2.522 1.00 0.00 H new ATOM 0 HD13 LEU A 63 6.244 -2.045 2.683 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.316 -0.044 4.747 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.743 -0.863 4.905 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.938 -0.970 6.219 1.00 0.00 H new ATOM 1004 N SER A 64 7.372 -2.481 8.082 1.00 0.00 N ATOM 1005 CA SER A 64 7.990 -1.464 8.949 1.00 0.00 C ATOM 1006 C SER A 64 9.071 -2.110 9.819 1.00 0.00 C ATOM 1007 O SER A 64 10.152 -1.568 9.952 1.00 0.00 O ATOM 1008 CB SER A 64 6.921 -0.813 9.820 1.00 0.00 C ATOM 1009 OG SER A 64 7.359 0.460 10.297 1.00 0.00 O ATOM 0 H SER A 64 6.376 -2.611 8.260 1.00 0.00 H new ATOM 0 HA SER A 64 8.455 -0.695 8.332 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.001 -0.694 9.247 1.00 0.00 H new ATOM 0 HB3 SER A 64 6.689 -1.462 10.664 1.00 0.00 H new ATOM 0 HG SER A 64 6.658 0.860 10.852 1.00 0.00 H new ATOM 1015 N LEU A 65 8.824 -3.361 10.201 1.00 0.00 N ATOM 1016 CA LEU A 65 9.823 -4.199 10.913 1.00 0.00 C ATOM 1017 C LEU A 65 10.863 -4.797 9.932 1.00 0.00 C ATOM 1018 O LEU A 65 12.002 -5.044 10.319 1.00 0.00 O ATOM 1019 CB LEU A 65 9.099 -5.305 11.674 1.00 0.00 C ATOM 1020 CG LEU A 65 8.074 -4.722 12.658 1.00 0.00 C ATOM 1021 CD1 LEU A 65 6.820 -5.599 12.698 1.00 0.00 C ATOM 1022 CD2 LEU A 65 8.676 -4.502 14.052 1.00 0.00 C ATOM 0 H LEU A 65 7.935 -3.833 10.033 1.00 0.00 H new ATOM 0 HA LEU A 65 10.369 -3.571 11.617 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.595 -5.966 10.969 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.824 -5.912 12.217 1.00 0.00 H new ATOM 0 HG LEU A 65 7.781 -3.735 12.299 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.101 -5.175 13.399 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.375 -5.643 11.704 1.00 0.00 H new ATOM 0 HD13 LEU A 65 7.090 -6.605 13.019 1.00 0.00 H new ATOM 0 HD21 LEU A 65 7.916 -4.089 14.715 1.00 0.00 H new ATOM 0 HD22 LEU A 65 9.027 -5.454 14.451 1.00 0.00 H new ATOM 0 HD23 LEU A 65 9.513 -3.807 13.981 1.00 0.00 H new ATOM 1034 N ARG A 66 10.449 -5.009 8.685 1.00 0.00 N ATOM 1035 CA ARG A 66 11.302 -5.561 7.609 1.00 0.00 C ATOM 1036 C ARG A 66 12.257 -4.508 7.017 1.00 0.00 C ATOM 1037 O ARG A 66 13.455 -4.543 7.264 1.00 0.00 O ATOM 1038 CB ARG A 66 10.390 -6.158 6.531 1.00 0.00 C ATOM 1039 CG ARG A 66 11.134 -7.204 5.700 1.00 0.00 C ATOM 1040 CD ARG A 66 11.140 -8.538 6.452 1.00 0.00 C ATOM 1041 NE ARG A 66 11.989 -9.525 5.752 1.00 0.00 N ATOM 1042 CZ ARG A 66 11.791 -10.033 4.530 1.00 0.00 C ATOM 1043 NH1 ARG A 66 10.755 -9.698 3.766 1.00 0.00 N ATOM 1044 NH2 ARG A 66 12.669 -10.897 4.045 1.00 0.00 N ATOM 0 H ARG A 66 9.498 -4.802 8.378 1.00 0.00 H new ATOM 0 HA ARG A 66 11.943 -6.337 8.028 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.518 -6.614 6.999 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.024 -5.365 5.880 1.00 0.00 H new ATOM 0 HG2 ARG A 66 10.653 -7.323 4.729 1.00 0.00 H new ATOM 0 HG3 ARG A 66 12.156 -6.875 5.511 1.00 0.00 H new ATOM 0 HD2 ARG A 66 11.508 -8.388 7.467 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.122 -8.919 6.535 1.00 0.00 H new ATOM 0 HE ARG A 66 12.814 -9.854 6.254 1.00 0.00 H new ATOM 0 HH11 ARG A 66 10.067 -9.026 4.105 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.648 -10.114 2.841 1.00 0.00 H new ATOM 0 HH21 ARG A 66 13.481 -11.166 4.601 1.00 0.00 H new ATOM 0 HH22 ARG A 66 12.534 -11.294 3.115 1.00 0.00 H new