USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 373 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 26 CYS SG : rot -159:sc= 0.112 USER MOD Set 1.2: A 29 CYS SG : rot 130:sc= 1.15 USER MOD Set 1.3: A 55 CYS SG : rot -36:sc= 0.686 USER MOD Set 1.4: A 58 CYS SG : rot 150:sc= -0.882 USER MOD Set 2.1: A 16 TYR OH : rot 180:sc= -0.177 USER MOD Set 2.2: A 21 ASN : amide:sc= -10.1! C(o=-10!,f=-13!) USER MOD Set 3.1: A 9 CYS SG : rot 144:sc= 0.574 USER MOD Set 3.2: A 12 CYS SG : rot -101:sc= -1.16 USER MOD Set 3.3: A 23 MET CE :methyl -174:sc= -0.639 (180deg=-0.533) USER MOD Set 3.4: A 34 HIS : no HD1:sc= -1.26 K(o=-2.9,f=-8.9!) USER MOD Set 3.5: A 37 CYS SG : rot 131:sc= -0.371 USER MOD Set 4.1: A 10 THR OG1 : rot -60:sc= -0.442 USER MOD Set 4.2: A 31 GLN : amide:sc= 0 X(o=-0.44,f=-0.44) USER MOD Set 4.3: A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.0476 K(o=-0.048,f=-1.3) USER MOD Single : A 17 SER OG : rot 44:sc= 0.559 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -5.09! C(o=-5.1!,f=-9.1!) USER MOD Single : A 38 HIS : no HE2:sc= 0.278 K(o=0.28,f=-10!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc=-0.00833 X(o=-0.0083,f=-0.012) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 157:sc= -0.0583 (180deg=-0.381) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.680 -0.364 -4.309 1.00 0.00 N ATOM 60 CA GLY A 7 -11.551 -1.225 -4.009 1.00 0.00 C ATOM 61 C GLY A 7 -11.117 -2.050 -5.204 1.00 0.00 C ATOM 62 O GLY A 7 -11.026 -3.275 -5.122 1.00 0.00 O ATOM 0 HA2 GLY A 7 -10.714 -0.616 -3.669 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.815 -1.891 -3.188 1.00 0.00 H new ATOM 66 N VAL A 8 -10.849 -1.378 -6.319 1.00 0.00 N ATOM 67 CA VAL A 8 -10.422 -2.056 -7.537 1.00 0.00 C ATOM 68 C VAL A 8 -9.162 -1.417 -8.109 1.00 0.00 C ATOM 69 O VAL A 8 -8.800 -0.298 -7.746 1.00 0.00 O ATOM 70 CB VAL A 8 -11.529 -2.033 -8.609 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.404 -3.236 -9.531 1.00 0.00 C ATOM 72 CG2 VAL A 8 -12.902 -1.992 -7.956 1.00 0.00 C ATOM 0 H VAL A 8 -10.920 -0.364 -6.404 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.210 -3.090 -7.266 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.411 -1.131 -9.210 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -12.194 -3.203 -10.281 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.433 -3.216 -10.025 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.496 -4.152 -8.948 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.672 -1.976 -8.728 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -13.034 -2.875 -7.330 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -12.986 -1.096 -7.341 1.00 0.00 H new ATOM 82 N CYS A 9 -8.497 -2.136 -9.008 1.00 0.00 N ATOM 83 CA CYS A 9 -7.276 -1.640 -9.632 1.00 0.00 C ATOM 84 C CYS A 9 -7.521 -0.299 -10.317 1.00 0.00 C ATOM 85 O CYS A 9 -8.665 0.124 -10.490 1.00 0.00 O ATOM 86 CB CYS A 9 -6.750 -2.656 -10.649 1.00 0.00 C ATOM 87 SG CYS A 9 -4.980 -2.470 -11.037 1.00 0.00 S ATOM 0 H CYS A 9 -8.783 -3.064 -9.320 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.530 -1.498 -8.850 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.923 -3.661 -10.265 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.325 -2.563 -11.570 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.448 -3.644 -11.208 1.00 0.00 H new ATOM 92 N THR A 10 -6.438 0.368 -10.705 1.00 0.00 N ATOM 93 CA THR A 10 -6.534 1.661 -11.369 1.00 0.00 C ATOM 94 C THR A 10 -6.035 1.579 -12.807 1.00 0.00 C ATOM 95 O THR A 10 -6.345 2.440 -13.632 1.00 0.00 O ATOM 96 CB THR A 10 -5.729 2.739 -10.619 1.00 0.00 C ATOM 97 OG1 THR A 10 -6.131 2.783 -9.245 1.00 0.00 O ATOM 98 CG2 THR A 10 -5.932 4.106 -11.256 1.00 0.00 C ATOM 0 H THR A 10 -5.484 0.033 -10.570 1.00 0.00 H new ATOM 0 HA THR A 10 -7.588 1.939 -11.368 1.00 0.00 H new ATOM 0 HB THR A 10 -4.672 2.480 -10.680 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.085 2.999 -9.190 1.00 0.00 H new ATOM 0 HG21 THR A 10 -5.354 4.851 -10.710 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.599 4.077 -12.293 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.989 4.370 -11.222 1.00 0.00 H new ATOM 106 N ILE A 11 -5.262 0.539 -13.102 1.00 0.00 N ATOM 107 CA ILE A 11 -4.722 0.345 -14.441 1.00 0.00 C ATOM 108 C ILE A 11 -5.689 -0.447 -15.315 1.00 0.00 C ATOM 109 O ILE A 11 -5.974 -0.064 -16.450 1.00 0.00 O ATOM 110 CB ILE A 11 -3.367 -0.388 -14.402 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.375 0.378 -13.525 1.00 0.00 C ATOM 112 CG2 ILE A 11 -2.816 -0.559 -15.809 1.00 0.00 C ATOM 113 CD1 ILE A 11 -2.445 0.002 -12.061 1.00 0.00 C ATOM 0 H ILE A 11 -4.996 -0.182 -12.431 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.578 1.337 -14.869 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.518 -1.377 -13.970 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.364 0.196 -13.890 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.563 1.447 -13.626 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.859 -1.078 -15.764 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.517 -1.142 -16.406 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.676 0.420 -16.267 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.714 0.585 -11.500 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.445 0.210 -11.679 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.227 -1.060 -11.947 1.00 0.00 H new ATOM 125 N CYS A 12 -6.194 -1.553 -14.777 1.00 0.00 N ATOM 126 CA CYS A 12 -7.131 -2.399 -15.506 1.00 0.00 C ATOM 127 C CYS A 12 -8.525 -2.321 -14.890 1.00 0.00 C ATOM 128 O CYS A 12 -9.514 -2.694 -15.521 1.00 0.00 O ATOM 129 CB CYS A 12 -6.644 -3.849 -15.511 1.00 0.00 C ATOM 130 SG CYS A 12 -6.489 -4.587 -13.852 1.00 0.00 S ATOM 0 H CYS A 12 -5.970 -1.884 -13.839 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.185 -2.038 -16.533 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.335 -4.451 -16.102 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.675 -3.894 -16.009 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.240 -4.583 -13.490 1.00 0.00 H new ATOM 135 N GLN A 13 -8.595 -1.835 -13.655 1.00 0.00 N ATOM 136 CA GLN A 13 -9.867 -1.709 -12.955 1.00 0.00 C ATOM 137 C GLN A 13 -10.513 -3.075 -12.750 1.00 0.00 C ATOM 138 O GLN A 13 -11.659 -3.294 -13.140 1.00 0.00 O ATOM 139 CB GLN A 13 -10.815 -0.795 -13.735 1.00 0.00 C ATOM 140 CG GLN A 13 -10.468 0.680 -13.621 1.00 0.00 C ATOM 141 CD GLN A 13 -11.097 1.336 -12.408 1.00 0.00 C ATOM 142 OE1 GLN A 13 -11.689 0.665 -11.562 1.00 0.00 O ATOM 143 NE2 GLN A 13 -10.974 2.655 -12.317 1.00 0.00 N ATOM 0 H GLN A 13 -7.786 -1.522 -13.119 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.672 -1.269 -11.977 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.801 -1.083 -14.786 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -11.833 -0.949 -13.376 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -9.385 0.791 -13.569 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.799 1.198 -14.521 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -10.475 3.172 -13.041 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -11.378 3.151 -11.523 1.00 0.00 H new ATOM 152 N GLU A 14 -9.770 -3.990 -12.136 1.00 0.00 N ATOM 153 CA GLU A 14 -10.271 -5.335 -11.880 1.00 0.00 C ATOM 154 C GLU A 14 -10.042 -5.734 -10.425 1.00 0.00 C ATOM 155 O GLU A 14 -8.976 -5.484 -9.863 1.00 0.00 O ATOM 156 CB GLU A 14 -9.590 -6.342 -12.810 1.00 0.00 C ATOM 157 CG GLU A 14 -9.707 -5.986 -14.282 1.00 0.00 C ATOM 158 CD GLU A 14 -9.762 -7.210 -15.176 1.00 0.00 C ATOM 159 OE1 GLU A 14 -8.967 -8.146 -14.950 1.00 0.00 O ATOM 160 OE2 GLU A 14 -10.601 -7.232 -16.100 1.00 0.00 O ATOM 0 H GLU A 14 -8.819 -3.824 -11.807 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.343 -5.339 -12.075 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.535 -6.413 -12.545 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -10.027 -7.327 -12.647 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.604 -5.387 -14.437 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -8.857 -5.368 -14.571 1.00 0.00 H new ATOM 167 N GLU A 15 -11.050 -6.356 -9.822 1.00 0.00 N ATOM 168 CA GLU A 15 -10.959 -6.788 -8.433 1.00 0.00 C ATOM 169 C GLU A 15 -10.295 -8.158 -8.331 1.00 0.00 C ATOM 170 O GLU A 15 -10.275 -8.773 -7.265 1.00 0.00 O ATOM 171 CB GLU A 15 -12.351 -6.835 -7.798 1.00 0.00 C ATOM 172 CG GLU A 15 -12.851 -5.480 -7.326 1.00 0.00 C ATOM 173 CD GLU A 15 -14.111 -5.583 -6.489 1.00 0.00 C ATOM 174 OE1 GLU A 15 -15.206 -5.709 -7.075 1.00 0.00 O ATOM 175 OE2 GLU A 15 -14.001 -5.538 -5.245 1.00 0.00 O ATOM 0 H GLU A 15 -11.939 -6.572 -10.274 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.346 -6.066 -7.894 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.058 -7.242 -8.522 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.332 -7.521 -6.951 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.070 -4.992 -6.742 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -13.045 -4.847 -8.192 1.00 0.00 H new ATOM 182 N TYR A 16 -9.752 -8.629 -9.448 1.00 0.00 N ATOM 183 CA TYR A 16 -9.090 -9.928 -9.487 1.00 0.00 C ATOM 184 C TYR A 16 -7.719 -9.860 -8.820 1.00 0.00 C ATOM 185 O TYR A 16 -6.851 -9.092 -9.236 1.00 0.00 O ATOM 186 CB TYR A 16 -8.943 -10.406 -10.933 1.00 0.00 C ATOM 187 CG TYR A 16 -7.624 -10.023 -11.566 1.00 0.00 C ATOM 188 CD1 TYR A 16 -6.444 -10.656 -11.196 1.00 0.00 C ATOM 189 CD2 TYR A 16 -7.558 -9.028 -12.533 1.00 0.00 C ATOM 190 CE1 TYR A 16 -5.237 -10.310 -11.771 1.00 0.00 C ATOM 191 CE2 TYR A 16 -6.355 -8.676 -13.115 1.00 0.00 C ATOM 192 CZ TYR A 16 -5.197 -9.319 -12.730 1.00 0.00 C ATOM 193 OH TYR A 16 -3.997 -8.971 -13.306 1.00 0.00 O ATOM 0 H TYR A 16 -9.757 -8.131 -10.338 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.707 -10.639 -8.938 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.049 -11.491 -10.961 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -9.756 -9.991 -11.528 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.471 -11.432 -10.446 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.462 -8.521 -12.835 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.329 -10.813 -11.472 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.322 -7.902 -13.867 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.144 -8.258 -13.962 1.00 0.00 H new ATOM 203 N SER A 17 -7.532 -10.670 -7.783 1.00 0.00 N ATOM 204 CA SER A 17 -6.269 -10.701 -7.056 1.00 0.00 C ATOM 205 C SER A 17 -5.774 -12.134 -6.888 1.00 0.00 C ATOM 206 O SER A 17 -6.261 -12.874 -6.035 1.00 0.00 O ATOM 207 CB SER A 17 -6.430 -10.041 -5.685 1.00 0.00 C ATOM 208 OG SER A 17 -7.485 -10.639 -4.952 1.00 0.00 O ATOM 0 H SER A 17 -8.239 -11.313 -7.428 1.00 0.00 H new ATOM 0 HA SER A 17 -5.531 -10.146 -7.635 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.499 -10.127 -5.125 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.628 -8.977 -5.811 1.00 0.00 H new ATOM 0 HG SER A 17 -7.428 -11.614 -5.033 1.00 0.00 H new ATOM 214 N GLU A 18 -4.801 -12.518 -7.710 1.00 0.00 N ATOM 215 CA GLU A 18 -4.240 -13.862 -7.653 1.00 0.00 C ATOM 216 C GLU A 18 -2.716 -13.818 -7.698 1.00 0.00 C ATOM 217 O GLU A 18 -2.121 -13.571 -8.746 1.00 0.00 O ATOM 218 CB GLU A 18 -4.770 -14.709 -8.812 1.00 0.00 C ATOM 219 CG GLU A 18 -4.469 -16.192 -8.670 1.00 0.00 C ATOM 220 CD GLU A 18 -5.561 -16.941 -7.931 1.00 0.00 C ATOM 221 OE1 GLU A 18 -6.125 -16.374 -6.972 1.00 0.00 O ATOM 222 OE2 GLU A 18 -5.852 -18.094 -8.313 1.00 0.00 O ATOM 0 H GLU A 18 -4.386 -11.917 -8.422 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.546 -14.316 -6.710 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.849 -14.571 -8.888 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.336 -14.346 -9.744 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.340 -16.629 -9.660 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.525 -16.318 -8.140 1.00 0.00 H new ATOM 229 N ALA A 19 -2.089 -14.058 -6.550 1.00 0.00 N ATOM 230 CA ALA A 19 -0.635 -14.047 -6.457 1.00 0.00 C ATOM 231 C ALA A 19 -0.012 -14.996 -7.476 1.00 0.00 C ATOM 232 O ALA A 19 -0.636 -15.957 -7.928 1.00 0.00 O ATOM 233 CB ALA A 19 -0.193 -14.418 -5.049 1.00 0.00 C ATOM 0 H ALA A 19 -2.566 -14.262 -5.672 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.289 -13.038 -6.681 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.896 -14.406 -4.994 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.600 -13.699 -4.338 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.557 -15.416 -4.804 1.00 0.00 H new ATOM 239 N PRO A 20 1.247 -14.723 -7.848 1.00 0.00 N ATOM 240 CA PRO A 20 2.000 -13.583 -7.317 1.00 0.00 C ATOM 241 C PRO A 20 1.459 -12.248 -7.817 1.00 0.00 C ATOM 242 O PRO A 20 1.972 -11.187 -7.463 1.00 0.00 O ATOM 243 CB PRO A 20 3.417 -13.817 -7.845 1.00 0.00 C ATOM 244 CG PRO A 20 3.233 -14.638 -9.074 1.00 0.00 C ATOM 245 CD PRO A 20 2.033 -15.507 -8.816 1.00 0.00 C ATOM 0 HA PRO A 20 1.940 -13.525 -6.230 1.00 0.00 H new ATOM 0 HB2 PRO A 20 3.916 -12.875 -8.070 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.032 -14.336 -7.110 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.075 -14.004 -9.947 1.00 0.00 H new ATOM 0 HG3 PRO A 20 4.117 -15.243 -9.275 1.00 0.00 H new ATOM 0 HD2 PRO A 20 1.471 -15.697 -9.730 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.319 -16.477 -8.410 1.00 0.00 H new ATOM 253 N ASN A 21 0.418 -12.308 -8.642 1.00 0.00 N ATOM 254 CA ASN A 21 -0.192 -11.103 -9.192 1.00 0.00 C ATOM 255 C ASN A 21 -1.287 -10.578 -8.267 1.00 0.00 C ATOM 256 O ASN A 21 -2.398 -10.287 -8.709 1.00 0.00 O ATOM 257 CB ASN A 21 -0.773 -11.386 -10.578 1.00 0.00 C ATOM 258 CG ASN A 21 -1.076 -10.116 -11.349 1.00 0.00 C ATOM 259 OD1 ASN A 21 -0.616 -9.033 -10.988 1.00 0.00 O ATOM 260 ND2 ASN A 21 -1.855 -10.244 -12.417 1.00 0.00 N ATOM 0 H ASN A 21 -0.020 -13.178 -8.944 1.00 0.00 H new ATOM 0 HA ASN A 21 0.583 -10.341 -9.280 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.069 -11.994 -11.147 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.687 -11.971 -10.473 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.094 -9.424 -12.975 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.214 -11.162 -12.679 1.00 0.00 H new ATOM 267 N GLU A 22 -0.964 -10.460 -6.983 1.00 0.00 N ATOM 268 CA GLU A 22 -1.920 -9.970 -5.997 1.00 0.00 C ATOM 269 C GLU A 22 -2.122 -8.464 -6.136 1.00 0.00 C ATOM 270 O GLU A 22 -1.394 -7.795 -6.869 1.00 0.00 O ATOM 271 CB GLU A 22 -1.443 -10.304 -4.582 1.00 0.00 C ATOM 272 CG GLU A 22 -1.949 -11.642 -4.069 1.00 0.00 C ATOM 273 CD GLU A 22 -1.269 -12.068 -2.782 1.00 0.00 C ATOM 274 OE1 GLU A 22 -0.031 -11.927 -2.690 1.00 0.00 O ATOM 275 OE2 GLU A 22 -1.974 -12.542 -1.868 1.00 0.00 O ATOM 0 H GLU A 22 -0.048 -10.697 -6.601 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.874 -10.465 -6.177 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.353 -10.307 -4.566 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.769 -9.517 -3.902 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.025 -11.580 -3.904 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.786 -12.404 -4.831 1.00 0.00 H new ATOM 282 N MET A 23 -3.116 -7.939 -5.427 1.00 0.00 N ATOM 283 CA MET A 23 -3.413 -6.512 -5.471 1.00 0.00 C ATOM 284 C MET A 23 -2.888 -5.809 -4.223 1.00 0.00 C ATOM 285 O MET A 23 -2.972 -6.342 -3.116 1.00 0.00 O ATOM 286 CB MET A 23 -4.921 -6.287 -5.601 1.00 0.00 C ATOM 287 CG MET A 23 -5.332 -4.829 -5.471 1.00 0.00 C ATOM 288 SD MET A 23 -7.120 -4.616 -5.392 1.00 0.00 S ATOM 289 CE MET A 23 -7.537 -4.605 -7.134 1.00 0.00 C ATOM 0 H MET A 23 -3.729 -8.479 -4.816 1.00 0.00 H new ATOM 0 HA MET A 23 -2.913 -6.089 -6.342 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.254 -6.665 -6.567 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.434 -6.870 -4.836 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.880 -4.407 -4.574 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.940 -4.268 -6.320 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.596 -4.374 -7.253 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.941 -3.850 -7.646 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.328 -5.585 -7.564 1.00 0.00 H new ATOM 299 N VAL A 24 -2.347 -4.609 -4.408 1.00 0.00 N ATOM 300 CA VAL A 24 -1.809 -3.833 -3.297 1.00 0.00 C ATOM 301 C VAL A 24 -2.450 -2.451 -3.232 1.00 0.00 C ATOM 302 O VAL A 24 -2.528 -1.744 -4.237 1.00 0.00 O ATOM 303 CB VAL A 24 -0.281 -3.674 -3.412 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.280 -3.002 -2.168 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.379 -5.025 -3.642 1.00 0.00 C ATOM 0 H VAL A 24 -2.270 -4.153 -5.317 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.042 -4.382 -2.384 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.062 -3.038 -4.270 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.361 -2.898 -2.267 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.171 -2.016 -2.052 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.053 -3.610 -1.292 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.458 -4.894 -3.721 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.154 -5.687 -2.806 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.002 -5.464 -4.564 1.00 0.00 H new ATOM 315 N ILE A 25 -2.906 -2.072 -2.043 1.00 0.00 N ATOM 316 CA ILE A 25 -3.538 -0.774 -1.846 1.00 0.00 C ATOM 317 C ILE A 25 -2.540 0.249 -1.314 1.00 0.00 C ATOM 318 O ILE A 25 -1.693 -0.070 -0.479 1.00 0.00 O ATOM 319 CB ILE A 25 -4.727 -0.868 -0.872 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.782 -1.835 -1.413 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.332 0.508 -0.639 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.337 -1.431 -2.761 1.00 0.00 C ATOM 0 H ILE A 25 -2.849 -2.646 -1.202 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.902 -0.450 -2.821 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.366 -1.250 0.083 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.344 -2.830 -1.493 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.601 -1.904 -0.697 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.171 0.424 0.052 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.577 1.170 -0.215 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.682 0.917 -1.587 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.079 -2.162 -3.083 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.804 -0.449 -2.683 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.528 -1.390 -3.490 1.00 0.00 H new ATOM 334 N CYS A 26 -2.645 1.480 -1.802 1.00 0.00 N ATOM 335 CA CYS A 26 -1.753 2.552 -1.376 1.00 0.00 C ATOM 336 C CYS A 26 -2.253 3.195 -0.086 1.00 0.00 C ATOM 337 O CYS A 26 -3.449 3.441 0.074 1.00 0.00 O ATOM 338 CB CYS A 26 -1.633 3.611 -2.473 1.00 0.00 C ATOM 339 SG CYS A 26 -0.673 5.080 -1.987 1.00 0.00 S ATOM 0 H CYS A 26 -3.340 1.761 -2.494 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.770 2.120 -1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.168 3.160 -3.349 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.633 3.926 -2.770 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.983 6.077 -2.762 1.00 0.00 H new ATOM 344 N ASP A 27 -1.330 3.464 0.831 1.00 0.00 N ATOM 345 CA ASP A 27 -1.676 4.080 2.107 1.00 0.00 C ATOM 346 C ASP A 27 -2.130 5.523 1.908 1.00 0.00 C ATOM 347 O ASP A 27 -3.072 5.984 2.553 1.00 0.00 O ATOM 348 CB ASP A 27 -0.481 4.034 3.060 1.00 0.00 C ATOM 349 CG ASP A 27 -0.865 4.376 4.486 1.00 0.00 C ATOM 350 OD1 ASP A 27 -2.015 4.085 4.877 1.00 0.00 O ATOM 351 OD2 ASP A 27 -0.015 4.933 5.212 1.00 0.00 O ATOM 0 H ASP A 27 -0.336 3.265 0.715 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.500 3.516 2.544 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.038 3.038 3.035 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.282 4.731 2.715 1.00 0.00 H new ATOM 356 N LYS A 28 -1.451 6.233 1.013 1.00 0.00 N ATOM 357 CA LYS A 28 -1.783 7.624 0.729 1.00 0.00 C ATOM 358 C LYS A 28 -3.059 7.720 -0.103 1.00 0.00 C ATOM 359 O LYS A 28 -4.122 8.070 0.411 1.00 0.00 O ATOM 360 CB LYS A 28 -0.628 8.305 -0.010 1.00 0.00 C ATOM 361 CG LYS A 28 -0.877 9.774 -0.305 1.00 0.00 C ATOM 362 CD LYS A 28 0.422 10.560 -0.358 1.00 0.00 C ATOM 363 CE LYS A 28 0.183 12.047 -0.144 1.00 0.00 C ATOM 364 NZ LYS A 28 1.419 12.846 -0.374 1.00 0.00 N ATOM 0 H LYS A 28 -0.667 5.868 0.472 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.950 8.133 1.678 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.279 8.212 0.587 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.448 7.780 -0.948 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.401 9.871 -1.256 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.527 10.195 0.462 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.106 10.187 0.405 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.904 10.403 -1.323 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.602 12.390 -0.819 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.174 12.215 0.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.215 13.854 -0.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.160 12.537 0.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.746 12.706 -1.351 1.00 0.00 H new ATOM 378 N CYS A 29 -2.946 7.407 -1.389 1.00 0.00 N ATOM 379 CA CYS A 29 -4.090 7.456 -2.292 1.00 0.00 C ATOM 380 C CYS A 29 -5.220 6.564 -1.787 1.00 0.00 C ATOM 381 O CYS A 29 -6.294 7.046 -1.429 1.00 0.00 O ATOM 382 CB CYS A 29 -3.674 7.025 -3.699 1.00 0.00 C ATOM 383 SG CYS A 29 -2.143 7.811 -4.296 1.00 0.00 S ATOM 0 H CYS A 29 -2.073 7.116 -1.830 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.451 8.484 -2.326 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.543 5.943 -3.712 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.483 7.257 -4.392 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.340 6.900 -4.759 1.00 0.00 H new ATOM 388 N GLY A 30 -4.970 5.258 -1.763 1.00 0.00 N ATOM 389 CA GLY A 30 -5.975 4.319 -1.301 1.00 0.00 C ATOM 390 C GLY A 30 -6.438 3.380 -2.397 1.00 0.00 C ATOM 391 O GLY A 30 -7.212 2.457 -2.145 1.00 0.00 O ATOM 0 H GLY A 30 -4.090 4.834 -2.055 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.570 3.736 -0.474 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.832 4.870 -0.913 1.00 0.00 H new ATOM 395 N GLN A 31 -5.965 3.617 -3.616 1.00 0.00 N ATOM 396 CA GLN A 31 -6.339 2.787 -4.755 1.00 0.00 C ATOM 397 C GLN A 31 -5.439 1.559 -4.852 1.00 0.00 C ATOM 398 O GLN A 31 -4.268 1.604 -4.475 1.00 0.00 O ATOM 399 CB GLN A 31 -6.260 3.595 -6.051 1.00 0.00 C ATOM 400 CG GLN A 31 -7.385 4.605 -6.208 1.00 0.00 C ATOM 401 CD GLN A 31 -7.414 5.237 -7.585 1.00 0.00 C ATOM 402 OE1 GLN A 31 -6.479 5.932 -7.982 1.00 0.00 O ATOM 403 NE2 GLN A 31 -8.492 4.998 -8.324 1.00 0.00 N ATOM 0 H GLN A 31 -5.322 4.377 -3.840 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.366 2.452 -4.607 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.305 4.119 -6.085 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.277 2.910 -6.898 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.339 4.113 -6.018 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -7.274 5.386 -5.456 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.244 4.416 -7.956 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -8.567 5.397 -9.260 1.00 0.00 H new ATOM 412 N GLY A 32 -5.994 0.463 -5.359 1.00 0.00 N ATOM 413 CA GLY A 32 -5.227 -0.762 -5.496 1.00 0.00 C ATOM 414 C GLY A 32 -4.435 -0.809 -6.788 1.00 0.00 C ATOM 415 O GLY A 32 -4.813 -0.184 -7.778 1.00 0.00 O ATOM 0 H GLY A 32 -6.961 0.401 -5.677 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.544 -0.856 -4.651 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.903 -1.616 -5.456 1.00 0.00 H new ATOM 419 N TYR A 33 -3.334 -1.551 -6.777 1.00 0.00 N ATOM 420 CA TYR A 33 -2.484 -1.675 -7.956 1.00 0.00 C ATOM 421 C TYR A 33 -1.862 -3.065 -8.036 1.00 0.00 C ATOM 422 O TYR A 33 -0.935 -3.387 -7.293 1.00 0.00 O ATOM 423 CB TYR A 33 -1.384 -0.612 -7.931 1.00 0.00 C ATOM 424 CG TYR A 33 -1.912 0.805 -7.891 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.351 1.370 -6.701 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.971 1.577 -9.044 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.835 2.663 -6.659 1.00 0.00 C ATOM 428 CE2 TYR A 33 -2.451 2.872 -9.012 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.882 3.411 -7.818 1.00 0.00 C ATOM 430 OH TYR A 33 -3.362 4.700 -7.782 1.00 0.00 O ATOM 0 H TYR A 33 -3.009 -2.076 -5.965 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.106 -1.524 -8.838 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.749 -0.779 -7.061 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.755 -0.732 -8.813 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.313 0.788 -5.792 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.636 1.158 -9.981 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.175 3.086 -5.725 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.489 3.459 -9.918 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.327 5.087 -8.681 1.00 0.00 H new ATOM 440 N HIS A 34 -2.379 -3.886 -8.945 1.00 0.00 N ATOM 441 CA HIS A 34 -1.874 -5.243 -9.125 1.00 0.00 C ATOM 442 C HIS A 34 -0.353 -5.245 -9.248 1.00 0.00 C ATOM 443 O HIS A 34 0.254 -4.220 -9.558 1.00 0.00 O ATOM 444 CB HIS A 34 -2.499 -5.882 -10.365 1.00 0.00 C ATOM 445 CG HIS A 34 -3.970 -6.129 -10.235 1.00 0.00 C ATOM 446 ND1 HIS A 34 -4.881 -5.783 -11.212 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.689 -6.693 -9.236 1.00 0.00 C ATOM 448 CE1 HIS A 34 -6.095 -6.122 -10.818 1.00 0.00 C ATOM 449 NE2 HIS A 34 -6.006 -6.676 -9.622 1.00 0.00 N ATOM 0 H HIS A 34 -3.147 -3.636 -9.568 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.150 -5.827 -8.247 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.322 -5.236 -11.225 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.997 -6.828 -10.568 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.299 -7.084 -8.308 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.006 -5.972 -11.378 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.789 -7.033 -9.074 1.00 0.00 H new ATOM 457 N GLN A 35 0.254 -6.401 -9.003 1.00 0.00 N ATOM 458 CA GLN A 35 1.703 -6.535 -9.086 1.00 0.00 C ATOM 459 C GLN A 35 2.174 -6.471 -10.535 1.00 0.00 C ATOM 460 O GLN A 35 3.293 -6.038 -10.817 1.00 0.00 O ATOM 461 CB GLN A 35 2.153 -7.851 -8.449 1.00 0.00 C ATOM 462 CG GLN A 35 1.932 -7.907 -6.946 1.00 0.00 C ATOM 463 CD GLN A 35 2.741 -9.000 -6.277 1.00 0.00 C ATOM 464 OE1 GLN A 35 2.206 -9.807 -5.516 1.00 0.00 O ATOM 465 NE2 GLN A 35 4.038 -9.033 -6.558 1.00 0.00 N ATOM 0 H GLN A 35 -0.235 -7.258 -8.745 1.00 0.00 H new ATOM 0 HA GLN A 35 2.150 -5.704 -8.541 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.615 -8.675 -8.918 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.212 -8.003 -8.658 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.197 -6.945 -6.508 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.873 -8.069 -6.744 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.440 -8.344 -7.194 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.633 -9.747 -6.138 1.00 0.00 H new ATOM 474 N LEU A 36 1.315 -6.903 -11.451 1.00 0.00 N ATOM 475 CA LEU A 36 1.643 -6.895 -12.872 1.00 0.00 C ATOM 476 C LEU A 36 1.234 -5.575 -13.518 1.00 0.00 C ATOM 477 O LEU A 36 1.669 -5.252 -14.624 1.00 0.00 O ATOM 478 CB LEU A 36 0.950 -8.060 -13.582 1.00 0.00 C ATOM 479 CG LEU A 36 1.390 -9.462 -13.159 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.466 -10.513 -13.751 1.00 0.00 C ATOM 481 CD2 LEU A 36 2.831 -9.718 -13.578 1.00 0.00 C ATOM 0 H LEU A 36 0.386 -7.263 -11.235 1.00 0.00 H new ATOM 0 HA LEU A 36 2.723 -7.007 -12.971 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.124 -7.973 -13.417 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.117 -7.957 -14.654 1.00 0.00 H new ATOM 0 HG LEU A 36 1.331 -9.528 -12.073 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.795 -11.504 -13.439 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.552 -10.342 -13.401 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.491 -10.448 -14.839 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.127 -10.720 -13.269 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.916 -9.633 -14.661 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.483 -8.985 -13.104 1.00 0.00 H new ATOM 493 N CYS A 37 0.397 -4.815 -12.820 1.00 0.00 N ATOM 494 CA CYS A 37 -0.070 -3.529 -13.323 1.00 0.00 C ATOM 495 C CYS A 37 0.864 -2.404 -12.889 1.00 0.00 C ATOM 496 O CYS A 37 1.402 -1.673 -13.722 1.00 0.00 O ATOM 497 CB CYS A 37 -1.490 -3.249 -12.827 1.00 0.00 C ATOM 498 SG CYS A 37 -2.776 -4.239 -13.654 1.00 0.00 S ATOM 0 H CYS A 37 0.028 -5.068 -11.903 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.075 -3.573 -14.412 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.533 -3.440 -11.755 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.712 -2.192 -12.971 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.548 -4.781 -12.760 1.00 0.00 H new ATOM 503 N HIS A 38 1.053 -2.270 -11.580 1.00 0.00 N ATOM 504 CA HIS A 38 1.923 -1.234 -11.035 1.00 0.00 C ATOM 505 C HIS A 38 3.306 -1.294 -11.675 1.00 0.00 C ATOM 506 O HIS A 38 3.859 -2.374 -11.886 1.00 0.00 O ATOM 507 CB HIS A 38 2.043 -1.386 -9.518 1.00 0.00 C ATOM 508 CG HIS A 38 2.738 -0.238 -8.854 1.00 0.00 C ATOM 509 ND1 HIS A 38 4.110 -0.153 -8.739 1.00 0.00 N ATOM 510 CD2 HIS A 38 2.244 0.878 -8.270 1.00 0.00 C ATOM 511 CE1 HIS A 38 4.429 0.964 -8.111 1.00 0.00 C ATOM 512 NE2 HIS A 38 3.314 1.609 -7.816 1.00 0.00 N ATOM 0 H HIS A 38 0.615 -2.866 -10.877 1.00 0.00 H new ATOM 0 HA HIS A 38 1.479 -0.265 -11.262 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.045 -1.492 -9.092 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.584 -2.306 -9.295 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.775 -0.845 -9.085 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.201 1.144 -8.178 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.431 1.294 -7.878 1.00 0.00 H new ATOM 520 N THR A 39 3.861 -0.126 -11.983 1.00 0.00 N ATOM 521 CA THR A 39 5.179 -0.045 -12.601 1.00 0.00 C ATOM 522 C THR A 39 6.132 0.792 -11.756 1.00 0.00 C ATOM 523 O THR A 39 5.881 1.963 -11.471 1.00 0.00 O ATOM 524 CB THR A 39 5.100 0.558 -14.016 1.00 0.00 C ATOM 525 OG1 THR A 39 4.091 -0.113 -14.779 1.00 0.00 O ATOM 526 CG2 THR A 39 6.439 0.447 -14.728 1.00 0.00 C ATOM 0 H THR A 39 3.418 0.777 -11.815 1.00 0.00 H new ATOM 0 HA THR A 39 5.559 -1.064 -12.670 1.00 0.00 H new ATOM 0 HB THR A 39 4.843 1.613 -13.923 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.046 0.277 -15.677 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.358 0.880 -15.725 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.199 0.984 -14.160 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.722 -0.603 -14.810 1.00 0.00 H new ATOM 534 N PRO A 40 7.253 0.181 -11.346 1.00 0.00 N ATOM 535 CA PRO A 40 7.562 -1.213 -11.679 1.00 0.00 C ATOM 536 C PRO A 40 6.645 -2.198 -10.961 1.00 0.00 C ATOM 537 O PRO A 40 5.867 -1.813 -10.087 1.00 0.00 O ATOM 538 CB PRO A 40 9.006 -1.381 -11.200 1.00 0.00 C ATOM 539 CG PRO A 40 9.170 -0.361 -10.126 1.00 0.00 C ATOM 540 CD PRO A 40 8.305 0.803 -10.525 1.00 0.00 C ATOM 0 HA PRO A 40 7.424 -1.418 -12.741 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.183 -2.387 -10.820 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.714 -1.218 -12.012 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.865 -0.760 -9.159 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.213 -0.058 -10.031 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.888 1.311 -9.655 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.868 1.547 -11.089 1.00 0.00 H new ATOM 548 N HIS A 41 6.742 -3.470 -11.334 1.00 0.00 N ATOM 549 CA HIS A 41 5.921 -4.510 -10.724 1.00 0.00 C ATOM 550 C HIS A 41 6.223 -4.636 -9.234 1.00 0.00 C ATOM 551 O HIS A 41 7.320 -5.038 -8.845 1.00 0.00 O ATOM 552 CB HIS A 41 6.159 -5.851 -11.420 1.00 0.00 C ATOM 553 CG HIS A 41 5.955 -5.801 -12.903 1.00 0.00 C ATOM 554 ND1 HIS A 41 6.778 -6.450 -13.798 1.00 0.00 N ATOM 555 CD2 HIS A 41 5.012 -5.175 -13.646 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.352 -6.224 -15.028 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.281 -5.454 -14.963 1.00 0.00 N ATOM 0 H HIS A 41 7.381 -3.805 -12.055 1.00 0.00 H new ATOM 0 HA HIS A 41 4.875 -4.229 -10.842 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.176 -6.183 -11.213 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.487 -6.596 -10.994 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.200 -4.569 -13.272 1.00 0.00 H new ATOM 0 HE1 HIS A 41 6.803 -6.604 -15.933 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.741 -5.121 -15.762 1.00 0.00 H new ATOM 565 N ILE A 42 5.244 -4.289 -8.405 1.00 0.00 N ATOM 566 CA ILE A 42 5.406 -4.364 -6.959 1.00 0.00 C ATOM 567 C ILE A 42 6.050 -5.683 -6.545 1.00 0.00 C ATOM 568 O ILE A 42 5.755 -6.735 -7.113 1.00 0.00 O ATOM 569 CB ILE A 42 4.055 -4.215 -6.233 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.418 -2.865 -6.567 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.243 -4.362 -4.730 1.00 0.00 C ATOM 572 CD1 ILE A 42 1.923 -2.830 -6.342 1.00 0.00 C ATOM 0 H ILE A 42 4.331 -3.953 -8.710 1.00 0.00 H new ATOM 0 HA ILE A 42 6.057 -3.539 -6.671 1.00 0.00 H new ATOM 0 HB ILE A 42 3.386 -5.005 -6.575 1.00 0.00 H new ATOM 0 HG12 ILE A 42 3.887 -2.091 -5.959 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.626 -2.622 -7.609 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.280 -4.254 -4.231 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.658 -5.346 -4.510 1.00 0.00 H new ATOM 0 HG23 ILE A 42 4.926 -3.592 -4.372 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.539 -1.843 -6.599 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.443 -3.581 -6.970 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.708 -3.041 -5.295 1.00 0.00 H new ATOM 584 N ASP A 43 6.928 -5.620 -5.551 1.00 0.00 N ATOM 585 CA ASP A 43 7.613 -6.809 -5.058 1.00 0.00 C ATOM 586 C ASP A 43 6.755 -7.544 -4.032 1.00 0.00 C ATOM 587 O ASP A 43 6.193 -6.930 -3.126 1.00 0.00 O ATOM 588 CB ASP A 43 8.959 -6.430 -4.438 1.00 0.00 C ATOM 589 CG ASP A 43 10.078 -6.399 -5.460 1.00 0.00 C ATOM 590 OD1 ASP A 43 10.654 -7.471 -5.742 1.00 0.00 O ATOM 591 OD2 ASP A 43 10.378 -5.304 -5.978 1.00 0.00 O ATOM 0 H ASP A 43 7.183 -4.757 -5.070 1.00 0.00 H new ATOM 0 HA ASP A 43 7.787 -7.474 -5.904 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.875 -5.451 -3.965 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.208 -7.143 -3.652 1.00 0.00 H new ATOM 596 N SER A 44 6.659 -8.861 -4.183 1.00 0.00 N ATOM 597 CA SER A 44 5.865 -9.679 -3.273 1.00 0.00 C ATOM 598 C SER A 44 6.226 -9.380 -1.821 1.00 0.00 C ATOM 599 O SER A 44 5.349 -9.169 -0.983 1.00 0.00 O ATOM 600 CB SER A 44 6.081 -11.164 -3.569 1.00 0.00 C ATOM 601 OG SER A 44 5.080 -11.957 -2.955 1.00 0.00 O ATOM 0 H SER A 44 7.121 -9.385 -4.927 1.00 0.00 H new ATOM 0 HA SER A 44 4.814 -9.435 -3.426 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.070 -11.329 -4.646 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.063 -11.471 -3.210 1.00 0.00 H new ATOM 0 HG SER A 44 5.239 -12.902 -3.161 1.00 0.00 H new ATOM 607 N SER A 45 7.523 -9.364 -1.531 1.00 0.00 N ATOM 608 CA SER A 45 8.000 -9.096 -0.179 1.00 0.00 C ATOM 609 C SER A 45 7.113 -8.068 0.516 1.00 0.00 C ATOM 610 O SER A 45 6.669 -8.276 1.645 1.00 0.00 O ATOM 611 CB SER A 45 9.446 -8.596 -0.217 1.00 0.00 C ATOM 612 OG SER A 45 9.844 -8.092 1.046 1.00 0.00 O ATOM 0 H SER A 45 8.262 -9.533 -2.213 1.00 0.00 H new ATOM 0 HA SER A 45 7.959 -10.027 0.386 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.108 -9.410 -0.512 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.545 -7.815 -0.971 1.00 0.00 H new ATOM 0 HG SER A 45 10.772 -7.780 0.996 1.00 0.00 H new ATOM 618 N VAL A 46 6.859 -6.956 -0.167 1.00 0.00 N ATOM 619 CA VAL A 46 6.024 -5.895 0.383 1.00 0.00 C ATOM 620 C VAL A 46 4.717 -6.454 0.935 1.00 0.00 C ATOM 621 O VAL A 46 4.348 -6.182 2.078 1.00 0.00 O ATOM 622 CB VAL A 46 5.704 -4.825 -0.678 1.00 0.00 C ATOM 623 CG1 VAL A 46 4.793 -3.754 -0.099 1.00 0.00 C ATOM 624 CG2 VAL A 46 6.986 -4.211 -1.219 1.00 0.00 C ATOM 0 H VAL A 46 7.220 -6.767 -1.102 1.00 0.00 H new ATOM 0 HA VAL A 46 6.590 -5.435 1.193 1.00 0.00 H new ATOM 0 HB VAL A 46 5.181 -5.304 -1.505 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.578 -3.007 -0.863 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.861 -4.210 0.235 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.286 -3.276 0.747 1.00 0.00 H new ATOM 0 HG21 VAL A 46 6.741 -3.457 -1.967 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.539 -3.746 -0.403 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.598 -4.989 -1.675 1.00 0.00 H new ATOM 634 N ILE A 47 4.022 -7.236 0.117 1.00 0.00 N ATOM 635 CA ILE A 47 2.757 -7.835 0.525 1.00 0.00 C ATOM 636 C ILE A 47 2.932 -8.690 1.776 1.00 0.00 C ATOM 637 O ILE A 47 2.363 -8.393 2.827 1.00 0.00 O ATOM 638 CB ILE A 47 2.158 -8.704 -0.597 1.00 0.00 C ATOM 639 CG1 ILE A 47 1.889 -7.854 -1.841 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.879 -9.376 -0.121 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.700 -8.670 -3.101 1.00 0.00 C ATOM 0 H ILE A 47 4.313 -7.470 -0.832 1.00 0.00 H new ATOM 0 HA ILE A 47 2.074 -7.014 0.741 1.00 0.00 H new ATOM 0 HB ILE A 47 2.877 -9.480 -0.859 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.998 -7.249 -1.672 1.00 0.00 H new ATOM 0 HG13 ILE A 47 2.720 -7.164 -1.986 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.468 -9.986 -0.925 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.099 -10.009 0.739 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.153 -8.615 0.165 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.513 -8.002 -3.942 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.599 -9.255 -3.294 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.851 -9.342 -2.976 1.00 0.00 H new ATOM 653 N ASP A 48 3.723 -9.750 1.655 1.00 0.00 N ATOM 654 CA ASP A 48 3.975 -10.647 2.777 1.00 0.00 C ATOM 655 C ASP A 48 4.223 -9.858 4.059 1.00 0.00 C ATOM 656 O ASP A 48 3.656 -10.163 5.108 1.00 0.00 O ATOM 657 CB ASP A 48 5.174 -11.548 2.478 1.00 0.00 C ATOM 658 CG ASP A 48 4.771 -12.842 1.798 1.00 0.00 C ATOM 659 OD1 ASP A 48 3.880 -12.800 0.924 1.00 0.00 O ATOM 660 OD2 ASP A 48 5.347 -13.896 2.140 1.00 0.00 O ATOM 0 H ASP A 48 4.201 -10.009 0.792 1.00 0.00 H new ATOM 0 HA ASP A 48 3.090 -11.268 2.919 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.879 -11.011 1.843 1.00 0.00 H new ATOM 0 HB3 ASP A 48 5.694 -11.777 3.408 1.00 0.00 H new ATOM 665 N SER A 49 5.076 -8.842 3.967 1.00 0.00 N ATOM 666 CA SER A 49 5.403 -8.012 5.120 1.00 0.00 C ATOM 667 C SER A 49 4.216 -7.140 5.516 1.00 0.00 C ATOM 668 O SER A 49 3.487 -6.638 4.660 1.00 0.00 O ATOM 669 CB SER A 49 6.616 -7.131 4.813 1.00 0.00 C ATOM 670 OG SER A 49 7.808 -7.898 4.780 1.00 0.00 O ATOM 0 H SER A 49 5.553 -8.574 3.106 1.00 0.00 H new ATOM 0 HA SER A 49 5.642 -8.671 5.954 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.474 -6.632 3.854 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.703 -6.350 5.569 1.00 0.00 H new ATOM 0 HG SER A 49 8.568 -7.313 4.580 1.00 0.00 H new ATOM 676 N ASP A 50 4.028 -6.965 6.820 1.00 0.00 N ATOM 677 CA ASP A 50 2.930 -6.153 7.332 1.00 0.00 C ATOM 678 C ASP A 50 3.300 -4.673 7.327 1.00 0.00 C ATOM 679 O ASP A 50 3.004 -3.948 8.276 1.00 0.00 O ATOM 680 CB ASP A 50 2.558 -6.595 8.748 1.00 0.00 C ATOM 681 CG ASP A 50 2.698 -8.092 8.943 1.00 0.00 C ATOM 682 OD1 ASP A 50 3.847 -8.574 9.034 1.00 0.00 O ATOM 683 OD2 ASP A 50 1.659 -8.781 9.006 1.00 0.00 O ATOM 0 H ASP A 50 4.622 -7.375 7.541 1.00 0.00 H new ATOM 0 HA ASP A 50 2.070 -6.295 6.678 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.194 -6.077 9.466 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.531 -6.298 8.960 1.00 0.00 H new ATOM 688 N GLU A 51 3.948 -4.234 6.253 1.00 0.00 N ATOM 689 CA GLU A 51 4.360 -2.841 6.127 1.00 0.00 C ATOM 690 C GLU A 51 3.424 -2.079 5.193 1.00 0.00 C ATOM 691 O GLU A 51 2.650 -2.679 4.446 1.00 0.00 O ATOM 692 CB GLU A 51 5.797 -2.755 5.608 1.00 0.00 C ATOM 693 CG GLU A 51 6.842 -2.723 6.711 1.00 0.00 C ATOM 694 CD GLU A 51 8.201 -2.272 6.213 1.00 0.00 C ATOM 695 OE1 GLU A 51 8.280 -1.188 5.599 1.00 0.00 O ATOM 696 OE2 GLU A 51 9.188 -3.005 6.438 1.00 0.00 O ATOM 0 H GLU A 51 4.199 -4.822 5.458 1.00 0.00 H new ATOM 0 HA GLU A 51 4.311 -2.384 7.115 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.992 -3.609 4.959 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.900 -1.859 4.995 1.00 0.00 H new ATOM 0 HG2 GLU A 51 6.509 -2.053 7.503 1.00 0.00 H new ATOM 0 HG3 GLU A 51 6.931 -3.716 7.151 1.00 0.00 H new ATOM 703 N LYS A 52 3.500 -0.753 5.242 1.00 0.00 N ATOM 704 CA LYS A 52 2.661 0.092 4.401 1.00 0.00 C ATOM 705 C LYS A 52 3.305 0.311 3.035 1.00 0.00 C ATOM 706 O LYS A 52 4.465 0.713 2.943 1.00 0.00 O ATOM 707 CB LYS A 52 2.415 1.440 5.082 1.00 0.00 C ATOM 708 CG LYS A 52 1.571 1.341 6.341 1.00 0.00 C ATOM 709 CD LYS A 52 1.034 2.699 6.761 1.00 0.00 C ATOM 710 CE LYS A 52 0.761 2.751 8.257 1.00 0.00 C ATOM 711 NZ LYS A 52 2.017 2.685 9.053 1.00 0.00 N ATOM 0 H LYS A 52 4.134 -0.241 5.855 1.00 0.00 H new ATOM 0 HA LYS A 52 1.707 -0.415 4.256 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.375 1.891 5.333 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.923 2.109 4.377 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.740 0.657 6.170 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.169 0.920 7.149 1.00 0.00 H new ATOM 0 HD2 LYS A 52 1.752 3.474 6.494 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.116 2.913 6.215 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.227 3.671 8.497 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.110 1.922 8.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.855 3.101 9.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.309 1.692 9.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.766 3.215 8.564 1.00 0.00 H new ATOM 725 N TRP A 53 2.545 0.046 1.979 1.00 0.00 N ATOM 726 CA TRP A 53 3.042 0.215 0.618 1.00 0.00 C ATOM 727 C TRP A 53 2.502 1.499 -0.002 1.00 0.00 C ATOM 728 O TRP A 53 1.364 1.894 0.255 1.00 0.00 O ATOM 729 CB TRP A 53 2.649 -0.986 -0.243 1.00 0.00 C ATOM 730 CG TRP A 53 2.963 -0.803 -1.697 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.112 -1.166 -2.340 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.117 -0.209 -2.688 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.031 -0.834 -3.670 1.00 0.00 N ATOM 734 CE2 TRP A 53 2.817 -0.247 -3.910 1.00 0.00 C ATOM 735 CE3 TRP A 53 0.836 0.348 -2.663 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.278 0.253 -5.092 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.302 0.844 -3.837 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.022 0.793 -5.038 1.00 0.00 C ATOM 0 H TRP A 53 1.583 -0.287 2.038 1.00 0.00 H new ATOM 0 HA TRP A 53 4.129 0.283 0.660 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.167 -1.872 0.124 1.00 0.00 H new ATOM 0 HB3 TRP A 53 1.581 -1.171 -0.130 1.00 0.00 H new ATOM 0 HD1 TRP A 53 4.960 -1.644 -1.871 1.00 0.00 H new ATOM 0 HE1 TRP A 53 4.758 -0.998 -4.367 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.273 0.390 -1.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.831 0.216 -6.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.687 1.278 -3.829 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.577 1.188 -5.939 1.00 0.00 H new ATOM 749 N LEU A 54 3.325 2.147 -0.820 1.00 0.00 N ATOM 750 CA LEU A 54 2.929 3.387 -1.478 1.00 0.00 C ATOM 751 C LEU A 54 3.155 3.300 -2.984 1.00 0.00 C ATOM 752 O LEU A 54 4.210 2.861 -3.441 1.00 0.00 O ATOM 753 CB LEU A 54 3.714 4.566 -0.901 1.00 0.00 C ATOM 754 CG LEU A 54 3.252 5.076 0.465 1.00 0.00 C ATOM 755 CD1 LEU A 54 4.403 5.741 1.204 1.00 0.00 C ATOM 756 CD2 LEU A 54 2.087 6.042 0.308 1.00 0.00 C ATOM 0 H LEU A 54 4.270 1.834 -1.043 1.00 0.00 H new ATOM 0 HA LEU A 54 1.865 3.542 -1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.762 4.276 -0.823 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.664 5.392 -1.611 1.00 0.00 H new ATOM 0 HG LEU A 54 2.914 4.224 1.054 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.055 6.098 2.174 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.207 5.020 1.350 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.773 6.583 0.619 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.772 6.394 1.290 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.398 6.892 -0.300 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.255 5.533 -0.179 1.00 0.00 H new ATOM 768 N CYS A 55 2.156 3.724 -3.752 1.00 0.00 N ATOM 769 CA CYS A 55 2.245 3.697 -5.207 1.00 0.00 C ATOM 770 C CYS A 55 3.352 4.623 -5.702 1.00 0.00 C ATOM 771 O CYS A 55 3.858 5.458 -4.952 1.00 0.00 O ATOM 772 CB CYS A 55 0.907 4.105 -5.828 1.00 0.00 C ATOM 773 SG CYS A 55 0.518 5.876 -5.656 1.00 0.00 S ATOM 0 H CYS A 55 1.275 4.090 -3.390 1.00 0.00 H new ATOM 0 HA CYS A 55 2.484 2.679 -5.513 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.916 3.847 -6.887 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.111 3.522 -5.365 1.00 0.00 H new ATOM 0 HG CYS A 55 0.953 6.306 -4.509 1.00 0.00 H new ATOM 778 N ARG A 56 3.722 4.469 -6.969 1.00 0.00 N ATOM 779 CA ARG A 56 4.769 5.290 -7.564 1.00 0.00 C ATOM 780 C ARG A 56 4.505 6.772 -7.316 1.00 0.00 C ATOM 781 O ARG A 56 5.312 7.460 -6.692 1.00 0.00 O ATOM 782 CB ARG A 56 4.864 5.023 -9.067 1.00 0.00 C ATOM 783 CG ARG A 56 5.906 5.874 -9.773 1.00 0.00 C ATOM 784 CD ARG A 56 6.262 5.303 -11.137 1.00 0.00 C ATOM 785 NE ARG A 56 5.346 5.760 -12.178 1.00 0.00 N ATOM 786 CZ ARG A 56 5.230 7.030 -12.550 1.00 0.00 C ATOM 787 NH1 ARG A 56 5.970 7.964 -11.970 1.00 0.00 N ATOM 788 NH2 ARG A 56 4.373 7.367 -13.505 1.00 0.00 N ATOM 0 H ARG A 56 3.312 3.783 -7.603 1.00 0.00 H new ATOM 0 HA ARG A 56 5.716 5.023 -7.094 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.099 3.971 -9.226 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.890 5.205 -9.522 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.529 6.890 -9.890 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.804 5.936 -9.158 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.280 5.593 -11.397 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.243 4.214 -11.090 1.00 0.00 H new ATOM 0 HE ARG A 56 4.763 5.066 -12.645 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.631 7.708 -11.236 1.00 0.00 H new ATOM 0 HH12 ARG A 56 5.879 8.938 -12.258 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.802 6.651 -13.954 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.285 8.342 -13.790 1.00 0.00 H new ATOM 802 N GLN A 57 3.369 7.256 -7.810 1.00 0.00 N ATOM 803 CA GLN A 57 2.999 8.657 -7.642 1.00 0.00 C ATOM 804 C GLN A 57 3.455 9.181 -6.284 1.00 0.00 C ATOM 805 O GLN A 57 3.896 10.325 -6.165 1.00 0.00 O ATOM 806 CB GLN A 57 1.486 8.827 -7.787 1.00 0.00 C ATOM 807 CG GLN A 57 0.973 8.540 -9.189 1.00 0.00 C ATOM 808 CD GLN A 57 -0.525 8.735 -9.313 1.00 0.00 C ATOM 809 OE1 GLN A 57 -1.285 8.387 -8.409 1.00 0.00 O ATOM 810 NE2 GLN A 57 -0.959 9.293 -10.437 1.00 0.00 N ATOM 0 H GLN A 57 2.690 6.699 -8.329 1.00 0.00 H new ATOM 0 HA GLN A 57 3.498 9.235 -8.420 1.00 0.00 H new ATOM 0 HB2 GLN A 57 0.985 8.163 -7.083 1.00 0.00 H new ATOM 0 HB3 GLN A 57 1.215 9.846 -7.512 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.481 9.194 -9.898 1.00 0.00 H new ATOM 0 HG3 GLN A 57 1.226 7.516 -9.462 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -0.294 9.566 -11.161 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -1.957 9.448 -10.577 1.00 0.00 H new ATOM 819 N CYS A 58 3.344 8.339 -5.263 1.00 0.00 N ATOM 820 CA CYS A 58 3.743 8.717 -3.912 1.00 0.00 C ATOM 821 C CYS A 58 5.239 8.498 -3.706 1.00 0.00 C ATOM 822 O CYS A 58 5.969 9.422 -3.346 1.00 0.00 O ATOM 823 CB CYS A 58 2.951 7.912 -2.880 1.00 0.00 C ATOM 824 SG CYS A 58 1.151 8.178 -2.951 1.00 0.00 S ATOM 0 H CYS A 58 2.981 7.389 -5.345 1.00 0.00 H new ATOM 0 HA CYS A 58 3.527 9.777 -3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 58 3.157 6.852 -3.027 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.307 8.171 -1.883 1.00 0.00 H new ATOM 0 HG CYS A 58 0.537 7.096 -2.572 1.00 0.00 H new ATOM 829 N VAL A 59 5.689 7.268 -3.936 1.00 0.00 N ATOM 830 CA VAL A 59 7.097 6.927 -3.777 1.00 0.00 C ATOM 831 C VAL A 59 7.993 7.959 -4.455 1.00 0.00 C ATOM 832 O VAL A 59 9.176 8.074 -4.137 1.00 0.00 O ATOM 833 CB VAL A 59 7.407 5.535 -4.358 1.00 0.00 C ATOM 834 CG1 VAL A 59 8.890 5.220 -4.231 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.567 4.471 -3.667 1.00 0.00 C ATOM 0 H VAL A 59 5.098 6.491 -4.233 1.00 0.00 H new ATOM 0 HA VAL A 59 7.301 6.920 -2.706 1.00 0.00 H new ATOM 0 HB VAL A 59 7.151 5.538 -5.417 1.00 0.00 H new ATOM 0 HG11 VAL A 59 9.089 4.232 -4.647 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.468 5.966 -4.775 1.00 0.00 H new ATOM 0 HG13 VAL A 59 9.176 5.235 -3.179 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.799 3.493 -4.090 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.790 4.467 -2.600 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.509 4.689 -3.815 1.00 0.00 H new