USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 485 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 10 HIS : no HD1:sc= 0 X(o=-0.18,f=-0.18) USER MOD Set 1.2: A 27 GLN : amide:sc= -0.176 X(o=-0.18,f=-0.53) USER MOD Set 2.1: A 24 TYR OH : rot 30:sc= 0.312 USER MOD Set 2.2: A 26 ASN : amide:sc= 0.285 K(o=0.6,f=-4.6!) USER MOD Single : A 5 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0463) USER MOD Single : A 12 ASN : amide:sc= -0.0967 K(o=-0.097,f=-2!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00486) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00846) USER MOD Single : A 29 LYS NZ :NH3+ -155:sc= 0.0211 (180deg=-0.543) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.103 K(o=-0.1,f=-4.9!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 132:sc= 0.74 USER MOD Single : A 43 ASN : amide:sc= -0.333 K(o=-0.33,f=0.19) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.0315 K(o=-0.032,f=-1.1) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot -108:sc= -0.0741 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 172:sc=-0.00372 (180deg=-0.0731) USER MOD ----------------------------------------------------------------- ATOM 34 N LEU A 3 -12.755 -6.049 -5.589 1.00 0.00 N ATOM 35 CA LEU A 3 -11.767 -6.026 -4.510 1.00 0.00 C ATOM 36 C LEU A 3 -11.080 -7.393 -4.378 1.00 0.00 C ATOM 37 O LEU A 3 -11.570 -8.401 -4.890 1.00 0.00 O ATOM 38 CB LEU A 3 -12.386 -5.577 -3.171 1.00 0.00 C ATOM 39 CG LEU A 3 -13.286 -6.590 -2.431 1.00 0.00 C ATOM 40 CD1 LEU A 3 -13.641 -6.038 -1.040 1.00 0.00 C ATOM 41 CD2 LEU A 3 -14.578 -6.916 -3.192 1.00 0.00 C ATOM 0 HA LEU A 3 -11.010 -5.286 -4.771 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.573 -5.296 -2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.972 -4.677 -3.356 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.720 -7.518 -2.349 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.276 -6.752 -0.516 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.727 -5.878 -0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.171 -5.092 -1.148 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.166 -7.633 -2.620 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -15.157 -6.003 -3.334 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.330 -7.344 -4.164 1.00 0.00 H new ATOM 53 N ARG A 4 -9.937 -7.415 -3.676 1.00 0.00 N ATOM 54 CA ARG A 4 -9.126 -8.602 -3.433 1.00 0.00 C ATOM 55 C ARG A 4 -8.312 -8.488 -2.139 1.00 0.00 C ATOM 56 O ARG A 4 -8.131 -7.398 -1.596 1.00 0.00 O ATOM 57 CB ARG A 4 -8.244 -8.886 -4.664 1.00 0.00 C ATOM 58 CG ARG A 4 -7.109 -7.884 -4.948 1.00 0.00 C ATOM 59 CD ARG A 4 -7.548 -6.466 -5.348 1.00 0.00 C ATOM 60 NE ARG A 4 -8.529 -6.472 -6.446 1.00 0.00 N ATOM 61 CZ ARG A 4 -8.258 -6.669 -7.749 1.00 0.00 C ATOM 62 NH1 ARG A 4 -7.005 -6.871 -8.183 1.00 0.00 N ATOM 63 NH2 ARG A 4 -9.263 -6.663 -8.635 1.00 0.00 N ATOM 0 H ARG A 4 -9.545 -6.575 -3.251 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.789 -9.455 -3.286 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.802 -9.875 -4.545 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.889 -8.928 -5.542 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.483 -7.812 -4.058 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.485 -8.288 -5.745 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.979 -5.964 -4.482 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.674 -5.889 -5.649 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.505 -6.312 -6.195 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.230 -6.878 -7.519 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.827 -7.018 -9.177 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.221 -6.510 -8.319 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.070 -6.811 -9.626 1.00 0.00 H new ATOM 77 N LYS A 5 -7.819 -9.643 -1.657 1.00 0.00 N ATOM 78 CA LYS A 5 -7.024 -9.784 -0.435 1.00 0.00 C ATOM 79 C LYS A 5 -5.710 -8.996 -0.459 1.00 0.00 C ATOM 80 O LYS A 5 -5.094 -8.810 0.591 1.00 0.00 O ATOM 81 CB LYS A 5 -6.812 -11.288 -0.157 1.00 0.00 C ATOM 82 CG LYS A 5 -6.056 -11.635 1.139 1.00 0.00 C ATOM 83 CD LYS A 5 -6.730 -11.065 2.399 1.00 0.00 C ATOM 84 CE LYS A 5 -5.973 -11.436 3.683 1.00 0.00 C ATOM 85 NZ LYS A 5 -6.007 -12.884 3.955 1.00 0.00 N ATOM 0 H LYS A 5 -7.972 -10.534 -2.129 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.580 -9.337 0.389 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.788 -11.772 -0.126 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.269 -11.720 -0.998 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.983 -12.719 1.231 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.038 -11.251 1.073 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.791 -9.980 2.316 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.752 -11.438 2.462 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.937 -11.109 3.598 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.408 -10.900 4.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.588 -13.072 4.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.993 -13.216 3.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.465 -13.387 3.224 1.00 0.00 H new ATOM 99 N LEU A 6 -5.287 -8.515 -1.635 1.00 0.00 N ATOM 100 CA LEU A 6 -4.093 -7.689 -1.785 1.00 0.00 C ATOM 101 C LEU A 6 -4.232 -6.391 -0.981 1.00 0.00 C ATOM 102 O LEU A 6 -3.237 -5.799 -0.563 1.00 0.00 O ATOM 103 CB LEU A 6 -3.839 -7.373 -3.269 1.00 0.00 C ATOM 104 CG LEU A 6 -2.409 -6.886 -3.546 1.00 0.00 C ATOM 105 CD1 LEU A 6 -1.416 -7.906 -2.972 1.00 0.00 C ATOM 106 CD2 LEU A 6 -2.222 -6.698 -5.060 1.00 0.00 C ATOM 0 H LEU A 6 -5.772 -8.693 -2.514 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.240 -8.247 -1.398 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.033 -8.266 -3.863 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.546 -6.611 -3.598 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.227 -5.925 -3.064 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.397 -7.569 -3.164 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.571 -8.000 -1.897 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.574 -8.874 -3.447 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.208 -6.352 -5.261 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.389 -7.648 -5.568 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.936 -5.960 -5.426 1.00 0.00 H new ATOM 118 N CYS A 7 -5.487 -5.974 -0.772 1.00 0.00 N ATOM 119 CA CYS A 7 -5.858 -4.795 -0.008 1.00 0.00 C ATOM 120 C CYS A 7 -5.542 -4.984 1.484 1.00 0.00 C ATOM 121 O CYS A 7 -5.311 -3.994 2.176 1.00 0.00 O ATOM 122 CB CYS A 7 -7.370 -4.555 -0.183 1.00 0.00 C ATOM 123 SG CYS A 7 -8.080 -3.202 0.803 1.00 0.00 S ATOM 0 H CYS A 7 -6.294 -6.472 -1.147 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.287 -3.941 -0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.566 -4.353 -1.236 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.896 -5.476 0.068 1.00 0.00 H new ATOM 128 N ILE A 8 -5.510 -6.238 1.969 1.00 0.00 N ATOM 129 CA ILE A 8 -5.287 -6.567 3.378 1.00 0.00 C ATOM 130 C ILE A 8 -4.159 -7.601 3.534 1.00 0.00 C ATOM 131 O ILE A 8 -4.261 -8.510 4.357 1.00 0.00 O ATOM 132 CB ILE A 8 -6.624 -7.045 4.023 1.00 0.00 C ATOM 133 CG1 ILE A 8 -7.864 -6.308 3.460 1.00 0.00 C ATOM 134 CG2 ILE A 8 -6.560 -6.842 5.550 1.00 0.00 C ATOM 135 CD1 ILE A 8 -9.182 -6.695 4.142 1.00 0.00 C ATOM 0 H ILE A 8 -5.641 -7.060 1.380 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.959 -5.673 3.909 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.737 -8.101 3.777 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.714 -5.233 3.565 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.944 -6.516 2.393 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.494 -7.176 6.001 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.732 -7.421 5.960 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.408 -5.785 5.771 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -10.002 -6.136 3.692 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -9.358 -7.763 4.015 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -9.124 -6.461 5.205 1.00 0.00 H new ATOM 147 N LEU A 9 -3.079 -7.468 2.747 1.00 0.00 N ATOM 148 CA LEU A 9 -1.915 -8.355 2.820 1.00 0.00 C ATOM 149 C LEU A 9 -0.880 -7.799 3.825 1.00 0.00 C ATOM 150 O LEU A 9 0.180 -8.401 3.985 1.00 0.00 O ATOM 151 CB LEU A 9 -1.306 -8.556 1.409 1.00 0.00 C ATOM 152 CG LEU A 9 -1.018 -10.042 1.092 1.00 0.00 C ATOM 153 CD1 LEU A 9 -0.583 -10.201 -0.371 1.00 0.00 C ATOM 154 CD2 LEU A 9 0.053 -10.658 2.005 1.00 0.00 C ATOM 0 H LEU A 9 -2.992 -6.738 2.040 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.229 -9.334 3.183 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.990 -8.155 0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.380 -7.986 1.332 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.950 -10.577 1.273 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.384 -11.252 -0.579 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.377 -9.845 -1.027 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.321 -9.619 -0.547 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.208 -11.701 1.731 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.988 -10.110 1.890 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.276 -10.601 3.042 1.00 0.00 H new ATOM 166 N HIS A 10 -1.177 -6.670 4.503 1.00 0.00 N ATOM 167 CA HIS A 10 -0.335 -5.991 5.485 1.00 0.00 C ATOM 168 C HIS A 10 0.983 -5.603 4.807 1.00 0.00 C ATOM 169 O HIS A 10 1.939 -6.378 4.821 1.00 0.00 O ATOM 170 CB HIS A 10 -0.150 -6.862 6.742 1.00 0.00 C ATOM 171 CG HIS A 10 -1.459 -7.166 7.434 1.00 0.00 C ATOM 172 ND1 HIS A 10 -1.948 -6.362 8.465 1.00 0.00 N ATOM 173 CD2 HIS A 10 -2.357 -8.174 7.196 1.00 0.00 C ATOM 174 CE1 HIS A 10 -3.116 -6.913 8.803 1.00 0.00 C ATOM 175 NE2 HIS A 10 -3.412 -7.997 8.067 1.00 0.00 N ATOM 0 H HIS A 10 -2.065 -6.188 4.364 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.811 -5.076 5.837 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.336 -7.797 6.464 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.516 -6.352 7.439 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.257 -8.961 6.463 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.755 -6.528 9.584 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.250 -8.574 8.138 1.00 0.00 H new ATOM 183 N ARG A 11 1.020 -4.380 4.252 1.00 0.00 N ATOM 184 CA ARG A 11 2.110 -3.767 3.513 1.00 0.00 C ATOM 185 C ARG A 11 3.494 -4.083 4.104 1.00 0.00 C ATOM 186 O ARG A 11 3.710 -3.974 5.311 1.00 0.00 O ATOM 187 CB ARG A 11 1.830 -2.253 3.458 1.00 0.00 C ATOM 188 CG ARG A 11 2.215 -1.417 4.692 1.00 0.00 C ATOM 189 CD ARG A 11 1.472 -1.841 5.970 1.00 0.00 C ATOM 190 NE ARG A 11 1.747 -0.919 7.080 1.00 0.00 N ATOM 191 CZ ARG A 11 1.158 -0.960 8.290 1.00 0.00 C ATOM 192 NH1 ARG A 11 0.244 -1.897 8.589 1.00 0.00 N ATOM 193 NH2 ARG A 11 1.487 -0.045 9.212 1.00 0.00 N ATOM 0 H ARG A 11 0.218 -3.753 4.320 1.00 0.00 H new ATOM 0 HA ARG A 11 2.148 -4.184 2.507 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.357 -1.844 2.596 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.764 -2.114 3.276 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.289 -1.502 4.859 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.006 -0.366 4.490 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.400 -1.871 5.777 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.773 -2.850 6.250 1.00 0.00 H new ATOM 0 HE ARG A 11 2.441 -0.188 6.921 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.016 -2.596 7.893 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.190 -1.910 9.512 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.178 0.673 8.994 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.047 -0.067 10.132 1.00 0.00 H new ATOM 207 N ASN A 12 4.421 -4.517 3.240 1.00 0.00 N ATOM 208 CA ASN A 12 5.790 -4.867 3.594 1.00 0.00 C ATOM 209 C ASN A 12 6.727 -4.060 2.685 1.00 0.00 C ATOM 210 O ASN A 12 7.368 -4.626 1.799 1.00 0.00 O ATOM 211 CB ASN A 12 5.976 -6.393 3.482 1.00 0.00 C ATOM 212 CG ASN A 12 7.329 -6.900 4.002 1.00 0.00 C ATOM 213 OD1 ASN A 12 8.261 -6.130 4.228 1.00 0.00 O ATOM 214 ND2 ASN A 12 7.441 -8.217 4.200 1.00 0.00 N ATOM 0 H ASN A 12 4.226 -4.636 2.246 1.00 0.00 H new ATOM 0 HA ASN A 12 6.027 -4.612 4.627 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.178 -6.887 4.036 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.868 -6.686 2.438 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.317 -8.608 4.547 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.651 -8.831 4.004 1.00 0.00 H new ATOM 221 N PRO A 13 6.801 -2.728 2.881 1.00 0.00 N ATOM 222 CA PRO A 13 7.665 -1.839 2.115 1.00 0.00 C ATOM 223 C PRO A 13 9.145 -2.163 2.366 1.00 0.00 C ATOM 224 O PRO A 13 9.986 -2.101 1.478 1.00 0.00 O ATOM 225 CB PRO A 13 7.314 -0.419 2.587 1.00 0.00 C ATOM 226 CG PRO A 13 6.747 -0.622 3.988 1.00 0.00 C ATOM 227 CD PRO A 13 6.025 -1.956 3.838 1.00 0.00 C ATOM 0 HA PRO A 13 7.511 -1.950 1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.193 0.225 2.602 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.586 0.052 1.927 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.530 -0.663 4.745 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.068 0.181 4.275 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.960 -2.474 4.795 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.004 -1.809 3.485 1.00 0.00 H new ATOM 235 N GLY A 14 9.448 -2.504 3.615 1.00 0.00 N ATOM 236 CA GLY A 14 10.767 -2.878 4.091 1.00 0.00 C ATOM 237 C GLY A 14 11.713 -1.705 4.342 1.00 0.00 C ATOM 238 O GLY A 14 11.599 -0.646 3.725 1.00 0.00 O ATOM 0 H GLY A 14 8.745 -2.527 4.354 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.657 -3.443 5.017 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.225 -3.547 3.362 1.00 0.00 H new ATOM 242 N ARG A 15 12.650 -1.922 5.274 1.00 0.00 N ATOM 243 CA ARG A 15 13.693 -0.978 5.667 1.00 0.00 C ATOM 244 C ARG A 15 14.907 -1.261 4.768 1.00 0.00 C ATOM 245 O ARG A 15 15.900 -1.833 5.219 1.00 0.00 O ATOM 246 CB ARG A 15 13.988 -1.134 7.172 1.00 0.00 C ATOM 247 CG ARG A 15 14.940 -0.040 7.687 1.00 0.00 C ATOM 248 CD ARG A 15 15.225 -0.187 9.188 1.00 0.00 C ATOM 249 NE ARG A 15 15.970 -1.421 9.485 1.00 0.00 N ATOM 250 CZ ARG A 15 16.359 -1.826 10.708 1.00 0.00 C ATOM 251 NH1 ARG A 15 16.077 -1.103 11.804 1.00 0.00 N ATOM 252 NH2 ARG A 15 17.041 -2.973 10.834 1.00 0.00 N ATOM 0 H ARG A 15 12.700 -2.798 5.794 1.00 0.00 H new ATOM 0 HA ARG A 15 13.395 0.062 5.531 1.00 0.00 H new ATOM 0 HB2 ARG A 15 13.053 -1.094 7.731 1.00 0.00 H new ATOM 0 HB3 ARG A 15 14.428 -2.114 7.356 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.878 -0.085 7.134 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.504 0.940 7.495 1.00 0.00 H new ATOM 0 HD2 ARG A 15 15.795 0.674 9.536 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.284 -0.189 9.738 1.00 0.00 H new ATOM 0 HE ARG A 15 16.212 -2.021 8.696 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.559 -0.229 11.719 1.00 0.00 H new ATOM 0 HH12 ARG A 15 16.381 -1.428 12.722 1.00 0.00 H new ATOM 0 HH21 ARG A 15 17.260 -3.529 10.008 1.00 0.00 H new ATOM 0 HH22 ARG A 15 17.341 -3.289 11.756 1.00 0.00 H new ATOM 266 N CYS A 16 14.808 -0.873 3.488 1.00 0.00 N ATOM 267 CA CYS A 16 15.834 -1.079 2.467 1.00 0.00 C ATOM 268 C CYS A 16 16.361 0.294 2.030 1.00 0.00 C ATOM 269 O CYS A 16 17.016 0.960 2.833 1.00 0.00 O ATOM 270 CB CYS A 16 15.228 -1.987 1.376 1.00 0.00 C ATOM 271 SG CYS A 16 16.359 -2.878 0.262 1.00 0.00 S ATOM 0 H CYS A 16 13.984 -0.392 3.128 1.00 0.00 H new ATOM 0 HA CYS A 16 16.722 -1.608 2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.600 -2.727 1.872 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.572 -1.372 0.760 1.00 0.00 H new ATOM 276 N TYR A 17 16.089 0.724 0.792 1.00 0.00 N ATOM 277 CA TYR A 17 16.527 2.007 0.243 1.00 0.00 C ATOM 278 C TYR A 17 15.304 2.929 0.041 1.00 0.00 C ATOM 279 O TYR A 17 14.766 3.450 1.017 1.00 0.00 O ATOM 280 CB TYR A 17 17.331 1.731 -1.046 1.00 0.00 C ATOM 281 CG TYR A 17 18.757 1.277 -0.778 1.00 0.00 C ATOM 282 CD1 TYR A 17 19.766 2.221 -0.478 1.00 0.00 C ATOM 283 CD2 TYR A 17 19.073 -0.101 -0.796 1.00 0.00 C ATOM 284 CE1 TYR A 17 21.077 1.789 -0.184 1.00 0.00 C ATOM 285 CE2 TYR A 17 20.382 -0.533 -0.498 1.00 0.00 C ATOM 286 CZ TYR A 17 21.385 0.412 -0.189 1.00 0.00 C ATOM 287 OH TYR A 17 22.653 -0.003 0.106 1.00 0.00 O ATOM 0 H TYR A 17 15.544 0.173 0.129 1.00 0.00 H new ATOM 0 HA TYR A 17 17.188 2.539 0.927 1.00 0.00 H new ATOM 0 HB2 TYR A 17 16.817 0.967 -1.630 1.00 0.00 H new ATOM 0 HB3 TYR A 17 17.353 2.636 -1.653 1.00 0.00 H new ATOM 0 HD1 TYR A 17 19.533 3.276 -0.474 1.00 0.00 H new ATOM 0 HD2 TYR A 17 18.309 -0.825 -1.039 1.00 0.00 H new ATOM 0 HE1 TYR A 17 21.845 2.513 0.045 1.00 0.00 H new ATOM 0 HE2 TYR A 17 20.618 -1.587 -0.506 1.00 0.00 H new ATOM 0 HH TYR A 17 22.696 -0.981 0.059 1.00 0.00 H new ATOM 297 N GLN A 18 14.873 3.129 -1.214 1.00 0.00 N ATOM 298 CA GLN A 18 13.760 3.975 -1.658 1.00 0.00 C ATOM 299 C GLN A 18 13.557 3.651 -3.142 1.00 0.00 C ATOM 300 O GLN A 18 14.457 3.951 -3.930 1.00 0.00 O ATOM 301 CB GLN A 18 14.100 5.465 -1.448 1.00 0.00 C ATOM 302 CG GLN A 18 13.012 6.388 -2.025 1.00 0.00 C ATOM 303 CD GLN A 18 13.229 7.850 -1.631 1.00 0.00 C ATOM 304 OE1 GLN A 18 12.470 8.403 -0.837 1.00 0.00 O ATOM 305 NE2 GLN A 18 14.266 8.484 -2.186 1.00 0.00 N ATOM 0 H GLN A 18 15.329 2.668 -2.002 1.00 0.00 H new ATOM 0 HA GLN A 18 12.850 3.784 -1.089 1.00 0.00 H new ATOM 0 HB2 GLN A 18 14.218 5.664 -0.383 1.00 0.00 H new ATOM 0 HB3 GLN A 18 15.056 5.690 -1.922 1.00 0.00 H new ATOM 0 HG2 GLN A 18 13.004 6.303 -3.112 1.00 0.00 H new ATOM 0 HG3 GLN A 18 12.034 6.059 -1.673 1.00 0.00 H new ATOM 0 HE21 GLN A 18 14.874 7.992 -2.841 1.00 0.00 H new ATOM 0 HE22 GLN A 18 14.450 9.460 -1.955 1.00 0.00 H new ATOM 314 N LYS A 19 12.415 3.058 -3.545 1.00 0.00 N ATOM 315 CA LYS A 19 12.223 2.701 -4.950 1.00 0.00 C ATOM 316 C LYS A 19 10.794 2.647 -5.489 1.00 0.00 C ATOM 317 O LYS A 19 10.634 2.746 -6.706 1.00 0.00 O ATOM 318 CB LYS A 19 12.914 1.342 -5.163 1.00 0.00 C ATOM 319 CG LYS A 19 13.094 0.908 -6.623 1.00 0.00 C ATOM 320 CD LYS A 19 13.910 1.934 -7.425 1.00 0.00 C ATOM 321 CE LYS A 19 14.395 1.365 -8.765 1.00 0.00 C ATOM 322 NZ LYS A 19 13.276 1.018 -9.659 1.00 0.00 N ATOM 0 H LYS A 19 11.635 2.824 -2.930 1.00 0.00 H new ATOM 0 HA LYS A 19 12.655 3.522 -5.522 1.00 0.00 H new ATOM 0 HB2 LYS A 19 13.895 1.376 -4.690 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.337 0.577 -4.644 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.594 -0.060 -6.656 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.116 0.778 -7.087 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.300 2.819 -7.607 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.769 2.254 -6.835 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.038 2.095 -9.257 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.001 0.478 -8.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.650 0.669 -10.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.695 0.278 -9.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.692 1.862 -9.828 1.00 0.00 H new ATOM 336 N ILE A 20 9.766 2.520 -4.645 1.00 0.00 N ATOM 337 CA ILE A 20 8.379 2.428 -5.106 1.00 0.00 C ATOM 338 C ILE A 20 7.520 3.311 -4.191 1.00 0.00 C ATOM 339 O ILE A 20 6.603 2.798 -3.556 1.00 0.00 O ATOM 340 CB ILE A 20 7.904 0.929 -5.147 1.00 0.00 C ATOM 341 CG1 ILE A 20 8.841 -0.051 -5.893 1.00 0.00 C ATOM 342 CG2 ILE A 20 6.505 0.826 -5.791 1.00 0.00 C ATOM 343 CD1 ILE A 20 8.885 0.117 -7.419 1.00 0.00 C ATOM 0 H ILE A 20 9.871 2.478 -3.631 1.00 0.00 H new ATOM 0 HA ILE A 20 8.280 2.792 -6.129 1.00 0.00 H new ATOM 0 HB ILE A 20 7.903 0.626 -4.100 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.851 0.069 -5.501 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.530 -1.070 -5.665 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.190 -0.217 -5.812 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.792 1.408 -5.207 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.544 1.214 -6.809 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.570 -0.616 -7.846 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.887 -0.035 -7.831 1.00 0.00 H new ATOM 0 HD13 ILE A 20 9.229 1.122 -7.665 1.00 0.00 H new ATOM 355 N PRO A 21 7.751 4.637 -4.080 1.00 0.00 N ATOM 356 CA PRO A 21 6.916 5.438 -3.210 1.00 0.00 C ATOM 357 C PRO A 21 5.514 5.563 -3.791 1.00 0.00 C ATOM 358 O PRO A 21 5.327 5.876 -4.967 1.00 0.00 O ATOM 359 CB PRO A 21 7.569 6.785 -3.005 1.00 0.00 C ATOM 360 CG PRO A 21 8.835 6.751 -3.875 1.00 0.00 C ATOM 361 CD PRO A 21 8.723 5.489 -4.745 1.00 0.00 C ATOM 0 HA PRO A 21 6.815 4.956 -2.238 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.905 7.595 -3.306 1.00 0.00 H new ATOM 0 HB3 PRO A 21 7.816 6.948 -1.956 1.00 0.00 H new ATOM 0 HG2 PRO A 21 8.906 7.645 -4.494 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.732 6.719 -3.256 1.00 0.00 H new ATOM 0 HD2 PRO A 21 8.399 5.738 -5.756 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.687 4.988 -4.834 1.00 0.00 H new ATOM 369 N ALA A 22 4.548 5.299 -2.915 1.00 0.00 N ATOM 370 CA ALA A 22 3.125 5.336 -3.255 1.00 0.00 C ATOM 371 C ALA A 22 2.270 5.473 -1.985 1.00 0.00 C ATOM 372 O ALA A 22 2.594 6.294 -1.128 1.00 0.00 O ATOM 373 CB ALA A 22 2.809 4.083 -4.094 1.00 0.00 C ATOM 0 H ALA A 22 4.730 5.052 -1.942 1.00 0.00 H new ATOM 0 HA ALA A 22 2.879 6.212 -3.856 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.753 4.082 -4.363 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.415 4.090 -5.000 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.036 3.189 -3.513 1.00 0.00 H new ATOM 379 N PHE A 23 1.162 4.715 -1.883 1.00 0.00 N ATOM 380 CA PHE A 23 0.238 4.679 -0.748 1.00 0.00 C ATOM 381 C PHE A 23 -0.129 3.206 -0.446 1.00 0.00 C ATOM 382 O PHE A 23 0.014 2.322 -1.292 1.00 0.00 O ATOM 383 CB PHE A 23 -1.099 5.393 -1.052 1.00 0.00 C ATOM 384 CG PHE A 23 -1.127 6.864 -1.443 1.00 0.00 C ATOM 385 CD1 PHE A 23 -0.357 7.357 -2.519 1.00 0.00 C ATOM 386 CD2 PHE A 23 -1.983 7.751 -0.748 1.00 0.00 C ATOM 387 CE1 PHE A 23 -0.279 8.747 -2.755 1.00 0.00 C ATOM 388 CE2 PHE A 23 -1.930 9.138 -1.001 1.00 0.00 C ATOM 389 CZ PHE A 23 -1.060 9.638 -1.990 1.00 0.00 C ATOM 0 H PHE A 23 0.878 4.082 -2.631 1.00 0.00 H new ATOM 0 HA PHE A 23 0.741 5.176 0.082 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.582 4.839 -1.857 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.728 5.285 -0.168 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.173 6.670 -3.162 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.681 7.364 -0.020 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.379 9.128 -3.522 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.555 9.815 -0.438 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.991 10.702 -2.162 1.00 0.00 H new ATOM 399 N TYR A 24 -0.659 2.970 0.760 1.00 0.00 N ATOM 400 CA TYR A 24 -1.131 1.689 1.294 1.00 0.00 C ATOM 401 C TYR A 24 -2.384 1.925 2.146 1.00 0.00 C ATOM 402 O TYR A 24 -2.524 2.988 2.746 1.00 0.00 O ATOM 403 CB TYR A 24 -0.055 0.997 2.153 1.00 0.00 C ATOM 404 CG TYR A 24 -0.089 1.360 3.637 1.00 0.00 C ATOM 405 CD1 TYR A 24 0.290 2.651 4.064 1.00 0.00 C ATOM 406 CD2 TYR A 24 -0.602 0.443 4.582 1.00 0.00 C ATOM 407 CE1 TYR A 24 0.315 2.968 5.438 1.00 0.00 C ATOM 408 CE2 TYR A 24 -0.650 0.785 5.949 1.00 0.00 C ATOM 409 CZ TYR A 24 -0.137 2.025 6.384 1.00 0.00 C ATOM 410 OH TYR A 24 -0.074 2.315 7.716 1.00 0.00 O ATOM 0 H TYR A 24 -0.777 3.724 1.436 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.360 1.037 0.451 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.170 -0.082 2.055 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.927 1.250 1.754 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.562 3.400 3.335 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.958 -0.523 4.256 1.00 0.00 H new ATOM 0 HE1 TYR A 24 0.679 3.931 5.765 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.079 0.098 6.663 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.165 3.282 7.845 1.00 0.00 H new ATOM 420 N TYR A 25 -3.234 0.902 2.290 1.00 0.00 N ATOM 421 CA TYR A 25 -4.466 1.005 3.072 1.00 0.00 C ATOM 422 C TYR A 25 -4.163 0.881 4.569 1.00 0.00 C ATOM 423 O TYR A 25 -3.787 -0.200 5.024 1.00 0.00 O ATOM 424 CB TYR A 25 -5.427 -0.092 2.602 1.00 0.00 C ATOM 425 CG TYR A 25 -6.729 -0.252 3.381 1.00 0.00 C ATOM 426 CD1 TYR A 25 -7.540 0.871 3.656 1.00 0.00 C ATOM 427 CD2 TYR A 25 -7.163 -1.536 3.791 1.00 0.00 C ATOM 428 CE1 TYR A 25 -8.794 0.702 4.279 1.00 0.00 C ATOM 429 CE2 TYR A 25 -8.448 -1.710 4.346 1.00 0.00 C ATOM 430 CZ TYR A 25 -9.261 -0.588 4.599 1.00 0.00 C ATOM 431 OH TYR A 25 -10.507 -0.754 5.131 1.00 0.00 O ATOM 0 H TYR A 25 -3.086 -0.015 1.869 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.930 1.980 2.920 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.678 0.101 1.559 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.896 -1.043 2.631 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.200 1.861 3.389 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.507 -2.386 3.678 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.399 1.566 4.512 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.808 -2.702 4.577 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.670 -1.707 5.291 1.00 0.00 H new ATOM 441 N ASN A 26 -4.326 1.980 5.333 1.00 0.00 N ATOM 442 CA ASN A 26 -4.090 1.992 6.765 1.00 0.00 C ATOM 443 C ASN A 26 -5.326 1.385 7.435 1.00 0.00 C ATOM 444 O ASN A 26 -6.411 1.961 7.377 1.00 0.00 O ATOM 445 CB ASN A 26 -3.828 3.434 7.222 1.00 0.00 C ATOM 446 CG ASN A 26 -3.537 3.536 8.723 1.00 0.00 C ATOM 447 OD1 ASN A 26 -4.223 4.254 9.443 1.00 0.00 O ATOM 448 ND2 ASN A 26 -2.521 2.819 9.208 1.00 0.00 N ATOM 0 H ASN A 26 -4.626 2.880 4.959 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.214 1.406 7.041 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.984 3.840 6.664 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.695 4.050 6.982 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.297 2.859 10.202 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.968 2.231 8.584 1.00 0.00 H new ATOM 455 N GLN A 27 -5.146 0.219 8.068 1.00 0.00 N ATOM 456 CA GLN A 27 -6.174 -0.552 8.755 1.00 0.00 C ATOM 457 C GLN A 27 -6.447 0.006 10.166 1.00 0.00 C ATOM 458 O GLN A 27 -6.567 -0.756 11.125 1.00 0.00 O ATOM 459 CB GLN A 27 -5.728 -2.029 8.780 1.00 0.00 C ATOM 460 CG GLN A 27 -5.432 -2.570 7.367 1.00 0.00 C ATOM 461 CD GLN A 27 -5.021 -4.048 7.365 1.00 0.00 C ATOM 462 OE1 GLN A 27 -5.526 -4.840 8.158 1.00 0.00 O ATOM 463 NE2 GLN A 27 -4.103 -4.431 6.471 1.00 0.00 N ATOM 0 H GLN A 27 -4.231 -0.229 8.114 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.122 -0.475 8.222 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.837 -2.127 9.399 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.507 -2.635 9.244 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.317 -2.444 6.743 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.637 -1.977 6.916 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.703 -3.749 5.827 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.803 -5.405 6.434 1.00 0.00 H new ATOM 472 N LYS A 28 -6.551 1.339 10.284 1.00 0.00 N ATOM 473 CA LYS A 28 -6.830 2.073 11.524 1.00 0.00 C ATOM 474 C LYS A 28 -7.707 3.281 11.183 1.00 0.00 C ATOM 475 O LYS A 28 -8.695 3.580 11.853 1.00 0.00 O ATOM 476 CB LYS A 28 -5.516 2.459 12.226 1.00 0.00 C ATOM 477 CG LYS A 28 -5.758 3.171 13.566 1.00 0.00 C ATOM 478 CD LYS A 28 -4.424 3.510 14.251 1.00 0.00 C ATOM 479 CE LYS A 28 -4.620 4.291 15.559 1.00 0.00 C ATOM 480 NZ LYS A 28 -5.314 3.496 16.587 1.00 0.00 N ATOM 0 H LYS A 28 -6.438 1.959 9.482 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.375 1.448 12.232 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.920 1.562 12.396 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.934 3.109 11.572 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.329 4.084 13.400 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.356 2.535 14.219 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.881 2.588 14.459 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.807 4.096 13.570 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.649 4.606 15.941 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.191 5.197 15.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.393 4.053 17.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.265 3.246 16.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.774 2.627 16.777 1.00 0.00 H new ATOM 494 N LYS A 29 -7.301 3.948 10.109 1.00 0.00 N ATOM 495 CA LYS A 29 -7.894 5.105 9.454 1.00 0.00 C ATOM 496 C LYS A 29 -9.016 4.714 8.556 1.00 0.00 C ATOM 497 O LYS A 29 -10.032 5.406 8.444 1.00 0.00 O ATOM 498 CB LYS A 29 -6.799 5.735 8.615 1.00 0.00 C ATOM 499 CG LYS A 29 -7.349 6.939 7.850 1.00 0.00 C ATOM 500 CD LYS A 29 -6.266 7.865 7.301 1.00 0.00 C ATOM 501 CE LYS A 29 -5.515 7.258 6.110 1.00 0.00 C ATOM 502 NZ LYS A 29 -4.634 8.249 5.471 1.00 0.00 N ATOM 0 H LYS A 29 -6.453 3.657 9.623 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.294 5.787 10.204 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.974 6.047 9.255 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.399 5.001 7.915 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.963 6.583 7.023 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.002 7.510 8.510 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.720 8.808 6.996 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.555 8.096 8.094 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.924 6.406 6.446 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.231 6.881 5.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.476 7.984 4.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.080 9.188 5.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.723 8.277 5.971 1.00 0.00 H new ATOM 516 N LYS A 30 -8.731 3.627 7.862 1.00 0.00 N ATOM 517 CA LYS A 30 -9.648 3.004 6.970 1.00 0.00 C ATOM 518 C LYS A 30 -9.818 3.889 5.723 1.00 0.00 C ATOM 519 O LYS A 30 -10.907 4.359 5.399 1.00 0.00 O ATOM 520 CB LYS A 30 -10.880 2.687 7.848 1.00 0.00 C ATOM 521 CG LYS A 30 -10.646 1.372 8.611 1.00 0.00 C ATOM 522 CD LYS A 30 -11.950 0.642 8.967 1.00 0.00 C ATOM 523 CE LYS A 30 -12.599 -0.018 7.742 1.00 0.00 C ATOM 524 NZ LYS A 30 -13.868 -0.678 8.092 1.00 0.00 N ATOM 0 H LYS A 30 -7.829 3.154 7.916 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.341 2.060 6.521 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.057 3.501 8.551 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.771 2.604 7.226 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.022 0.714 8.006 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.093 1.583 9.526 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.745 -0.118 9.721 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.651 1.349 9.410 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.779 0.735 6.975 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.913 -0.750 7.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.279 -1.113 7.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.692 -1.413 8.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.531 0.026 8.476 1.00 0.00 H new ATOM 538 N GLN A 31 -8.671 4.075 5.046 1.00 0.00 N ATOM 539 CA GLN A 31 -8.387 4.835 3.831 1.00 0.00 C ATOM 540 C GLN A 31 -6.869 4.686 3.562 1.00 0.00 C ATOM 541 O GLN A 31 -6.126 4.192 4.422 1.00 0.00 O ATOM 542 CB GLN A 31 -8.878 6.290 3.984 1.00 0.00 C ATOM 543 CG GLN A 31 -8.464 7.207 2.827 1.00 0.00 C ATOM 544 CD GLN A 31 -9.183 8.559 2.868 1.00 0.00 C ATOM 545 OE1 GLN A 31 -9.953 8.885 1.967 1.00 0.00 O ATOM 546 NE2 GLN A 31 -8.925 9.354 3.911 1.00 0.00 N ATOM 0 H GLN A 31 -7.816 3.636 5.389 1.00 0.00 H new ATOM 0 HA GLN A 31 -8.925 4.460 2.960 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -9.965 6.290 4.065 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.489 6.699 4.917 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.387 7.370 2.864 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.679 6.712 1.880 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -8.280 9.047 4.639 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.374 10.268 3.979 1.00 0.00 H new ATOM 555 N CYS A 32 -6.377 5.087 2.376 1.00 0.00 N ATOM 556 CA CYS A 32 -4.978 4.933 2.036 1.00 0.00 C ATOM 557 C CYS A 32 -4.121 6.083 2.548 1.00 0.00 C ATOM 558 O CYS A 32 -4.390 7.252 2.274 1.00 0.00 O ATOM 559 CB CYS A 32 -4.818 4.850 0.514 1.00 0.00 C ATOM 560 SG CYS A 32 -3.773 3.575 -0.227 1.00 0.00 S ATOM 0 H CYS A 32 -6.941 5.520 1.645 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.638 4.015 2.516 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.816 4.735 0.091 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.438 5.814 0.177 1.00 0.00 H new ATOM 565 N GLU A 33 -3.088 5.720 3.305 1.00 0.00 N ATOM 566 CA GLU A 33 -2.064 6.615 3.796 1.00 0.00 C ATOM 567 C GLU A 33 -0.921 6.412 2.819 1.00 0.00 C ATOM 568 O GLU A 33 -0.837 5.424 2.100 1.00 0.00 O ATOM 569 CB GLU A 33 -1.658 6.248 5.216 1.00 0.00 C ATOM 570 CG GLU A 33 -0.427 6.886 5.851 1.00 0.00 C ATOM 571 CD GLU A 33 -0.508 8.413 5.914 1.00 0.00 C ATOM 572 OE1 GLU A 33 -1.407 8.910 6.628 1.00 0.00 O ATOM 573 OE2 GLU A 33 0.328 9.059 5.245 1.00 0.00 O ATOM 0 H GLU A 33 -2.943 4.754 3.600 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.390 7.654 3.849 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.507 6.470 5.863 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.512 5.168 5.242 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.301 6.493 6.860 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.458 6.598 5.283 1.00 0.00 H new ATOM 580 N GLY A 34 -0.006 7.355 2.827 1.00 0.00 N ATOM 581 CA GLY A 34 1.141 7.284 1.917 1.00 0.00 C ATOM 582 C GLY A 34 2.250 6.414 2.501 1.00 0.00 C ATOM 583 O GLY A 34 2.400 6.385 3.724 1.00 0.00 O ATOM 0 H GLY A 34 -0.021 8.172 3.438 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.823 6.878 0.957 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.523 8.287 1.728 1.00 0.00 H new ATOM 587 N PHE A 35 3.036 5.709 1.664 1.00 0.00 N ATOM 588 CA PHE A 35 4.089 4.868 2.221 1.00 0.00 C ATOM 589 C PHE A 35 5.224 4.759 1.192 1.00 0.00 C ATOM 590 O PHE A 35 4.966 4.682 -0.011 1.00 0.00 O ATOM 591 CB PHE A 35 3.521 3.473 2.585 1.00 0.00 C ATOM 592 CG PHE A 35 3.370 2.351 1.564 1.00 0.00 C ATOM 593 CD1 PHE A 35 2.926 2.580 0.249 1.00 0.00 C ATOM 594 CD2 PHE A 35 3.725 1.036 1.955 1.00 0.00 C ATOM 595 CE1 PHE A 35 2.862 1.514 -0.673 1.00 0.00 C ATOM 596 CE2 PHE A 35 3.656 -0.032 1.035 1.00 0.00 C ATOM 597 CZ PHE A 35 3.197 0.204 -0.275 1.00 0.00 C ATOM 0 H PHE A 35 2.962 5.708 0.647 1.00 0.00 H new ATOM 0 HA PHE A 35 4.481 5.310 3.137 1.00 0.00 H new ATOM 0 HB2 PHE A 35 4.149 3.082 3.386 1.00 0.00 H new ATOM 0 HB3 PHE A 35 2.531 3.642 3.009 1.00 0.00 H new ATOM 0 HD1 PHE A 35 2.633 3.574 -0.055 1.00 0.00 H new ATOM 0 HD2 PHE A 35 4.052 0.849 2.967 1.00 0.00 H new ATOM 0 HE1 PHE A 35 2.554 1.703 -1.691 1.00 0.00 H new ATOM 0 HE2 PHE A 35 3.954 -1.026 1.334 1.00 0.00 H new ATOM 0 HZ PHE A 35 3.102 -0.615 -0.972 1.00 0.00 H new ATOM 607 N THR A 36 6.484 4.782 1.652 1.00 0.00 N ATOM 608 CA THR A 36 7.634 4.644 0.761 1.00 0.00 C ATOM 609 C THR A 36 7.953 3.156 0.728 1.00 0.00 C ATOM 610 O THR A 36 8.399 2.614 1.740 1.00 0.00 O ATOM 611 CB THR A 36 8.864 5.461 1.193 1.00 0.00 C ATOM 612 OG1 THR A 36 8.540 6.837 1.239 1.00 0.00 O ATOM 613 CG2 THR A 36 9.994 5.235 0.163 1.00 0.00 C ATOM 0 H THR A 36 6.727 4.895 2.636 1.00 0.00 H new ATOM 0 HA THR A 36 7.383 5.042 -0.222 1.00 0.00 H new ATOM 0 HB THR A 36 9.186 5.141 2.184 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.328 7.349 1.516 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.873 5.808 0.456 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.247 4.175 0.127 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.659 5.562 -0.822 1.00 0.00 H new ATOM 621 N TRP A 37 7.726 2.502 -0.419 1.00 0.00 N ATOM 622 CA TRP A 37 8.002 1.077 -0.557 1.00 0.00 C ATOM 623 C TRP A 37 9.398 1.040 -1.177 1.00 0.00 C ATOM 624 O TRP A 37 9.551 1.167 -2.383 1.00 0.00 O ATOM 625 CB TRP A 37 6.813 0.420 -1.280 1.00 0.00 C ATOM 626 CG TRP A 37 6.864 -0.969 -1.838 1.00 0.00 C ATOM 627 CD1 TRP A 37 5.811 -1.550 -2.453 1.00 0.00 C ATOM 628 CD2 TRP A 37 7.945 -1.945 -1.930 1.00 0.00 C ATOM 629 NE1 TRP A 37 6.199 -2.740 -3.017 1.00 0.00 N ATOM 630 CE2 TRP A 37 7.541 -2.971 -2.831 1.00 0.00 C ATOM 631 CE3 TRP A 37 9.243 -2.067 -1.397 1.00 0.00 C ATOM 632 CZ2 TRP A 37 8.435 -3.949 -3.303 1.00 0.00 C ATOM 633 CZ3 TRP A 37 10.114 -3.099 -1.784 1.00 0.00 C ATOM 634 CH2 TRP A 37 9.732 -4.022 -2.770 1.00 0.00 C ATOM 0 H TRP A 37 7.352 2.942 -1.260 1.00 0.00 H new ATOM 0 HA TRP A 37 8.058 0.469 0.346 1.00 0.00 H new ATOM 0 HB2 TRP A 37 5.976 0.443 -0.582 1.00 0.00 H new ATOM 0 HB3 TRP A 37 6.554 1.077 -2.110 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.813 -1.140 -2.495 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.571 -3.373 -3.512 1.00 0.00 H new ATOM 0 HE3 TRP A 37 9.579 -1.345 -0.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.125 -4.641 -4.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.085 -3.183 -1.319 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.425 -4.776 -3.113 1.00 0.00 H new ATOM 645 N SER A 38 10.406 0.876 -0.303 1.00 0.00 N ATOM 646 CA SER A 38 11.846 0.848 -0.543 1.00 0.00 C ATOM 647 C SER A 38 12.338 -0.100 -1.657 1.00 0.00 C ATOM 648 O SER A 38 11.562 -0.636 -2.444 1.00 0.00 O ATOM 649 CB SER A 38 12.508 0.530 0.810 1.00 0.00 C ATOM 650 OG SER A 38 12.084 1.425 1.819 1.00 0.00 O ATOM 0 H SER A 38 10.204 0.747 0.688 1.00 0.00 H new ATOM 0 HA SER A 38 12.135 1.824 -0.934 1.00 0.00 H new ATOM 0 HB2 SER A 38 12.266 -0.491 1.103 1.00 0.00 H new ATOM 0 HB3 SER A 38 13.592 0.583 0.707 1.00 0.00 H new ATOM 0 HG SER A 38 11.831 0.919 2.619 1.00 0.00 H new ATOM 656 N GLY A 39 13.665 -0.276 -1.749 1.00 0.00 N ATOM 657 CA GLY A 39 14.327 -1.135 -2.727 1.00 0.00 C ATOM 658 C GLY A 39 13.976 -2.624 -2.584 1.00 0.00 C ATOM 659 O GLY A 39 14.006 -3.352 -3.575 1.00 0.00 O ATOM 0 H GLY A 39 14.321 0.192 -1.124 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.058 -0.803 -3.730 1.00 0.00 H new ATOM 0 HA3 GLY A 39 15.406 -1.015 -2.630 1.00 0.00 H new ATOM 663 N CYS A 40 13.643 -3.073 -1.363 1.00 0.00 N ATOM 664 CA CYS A 40 13.299 -4.451 -1.029 1.00 0.00 C ATOM 665 C CYS A 40 12.476 -4.506 0.272 1.00 0.00 C ATOM 666 O CYS A 40 12.534 -3.588 1.090 1.00 0.00 O ATOM 667 CB CYS A 40 14.607 -5.259 -0.904 1.00 0.00 C ATOM 668 SG CYS A 40 15.786 -4.851 0.437 1.00 0.00 S ATOM 0 H CYS A 40 13.607 -2.454 -0.553 1.00 0.00 H new ATOM 0 HA CYS A 40 12.680 -4.885 -1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 40 14.335 -6.309 -0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 40 15.141 -5.167 -1.850 1.00 0.00 H new ATOM 673 N GLY A 41 11.679 -5.572 0.451 1.00 0.00 N ATOM 674 CA GLY A 41 10.841 -5.767 1.629 1.00 0.00 C ATOM 675 C GLY A 41 9.977 -7.023 1.487 1.00 0.00 C ATOM 676 O GLY A 41 10.321 -8.061 2.053 1.00 0.00 O ATOM 0 H GLY A 41 11.603 -6.327 -0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 41 11.469 -5.852 2.516 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.202 -4.896 1.773 1.00 0.00 H new ATOM 680 N GLY A 42 8.857 -6.940 0.747 1.00 0.00 N ATOM 681 CA GLY A 42 7.963 -8.076 0.545 1.00 0.00 C ATOM 682 C GLY A 42 6.775 -7.761 -0.372 1.00 0.00 C ATOM 683 O GLY A 42 6.975 -7.375 -1.524 1.00 0.00 O ATOM 0 H GLY A 42 8.554 -6.086 0.278 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.530 -8.904 0.121 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.587 -8.410 1.512 1.00 0.00 H new ATOM 687 N ASN A 43 5.545 -7.941 0.142 1.00 0.00 N ATOM 688 CA ASN A 43 4.278 -7.738 -0.570 1.00 0.00 C ATOM 689 C ASN A 43 4.070 -6.337 -1.152 1.00 0.00 C ATOM 690 O ASN A 43 4.832 -5.393 -0.938 1.00 0.00 O ATOM 691 CB ASN A 43 3.047 -8.146 0.280 1.00 0.00 C ATOM 692 CG ASN A 43 3.188 -7.928 1.787 1.00 0.00 C ATOM 693 OD1 ASN A 43 2.911 -6.836 2.272 1.00 0.00 O ATOM 694 ND2 ASN A 43 3.609 -8.958 2.527 1.00 0.00 N ATOM 0 H ASN A 43 5.405 -8.245 1.106 1.00 0.00 H new ATOM 0 HA ASN A 43 4.365 -8.409 -1.424 1.00 0.00 H new ATOM 0 HB2 ASN A 43 2.182 -7.584 -0.072 1.00 0.00 H new ATOM 0 HB3 ASN A 43 2.837 -9.200 0.101 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.711 -8.853 3.536 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.829 -9.849 2.082 1.00 0.00 H new ATOM 701 N SER A 44 2.966 -6.274 -1.905 1.00 0.00 N ATOM 702 CA SER A 44 2.468 -5.132 -2.658 1.00 0.00 C ATOM 703 C SER A 44 1.679 -4.110 -1.816 1.00 0.00 C ATOM 704 O SER A 44 2.296 -3.339 -1.079 1.00 0.00 O ATOM 705 CB SER A 44 1.650 -5.667 -3.849 1.00 0.00 C ATOM 706 OG SER A 44 2.474 -6.367 -4.758 1.00 0.00 O ATOM 0 H SER A 44 2.356 -7.085 -2.007 1.00 0.00 H new ATOM 0 HA SER A 44 3.325 -4.559 -3.013 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.862 -6.326 -3.486 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.161 -4.838 -4.361 1.00 0.00 H new ATOM 0 HG SER A 44 1.931 -6.698 -5.504 1.00 0.00 H new ATOM 712 N ASN A 45 0.335 -4.085 -1.935 1.00 0.00 N ATOM 713 CA ASN A 45 -0.572 -3.112 -1.299 1.00 0.00 C ATOM 714 C ASN A 45 -0.128 -1.680 -1.685 1.00 0.00 C ATOM 715 O ASN A 45 -0.237 -0.733 -0.909 1.00 0.00 O ATOM 716 CB ASN A 45 -0.701 -3.392 0.213 1.00 0.00 C ATOM 717 CG ASN A 45 -1.810 -2.590 0.917 1.00 0.00 C ATOM 718 OD1 ASN A 45 -2.643 -1.950 0.277 1.00 0.00 O ATOM 719 ND2 ASN A 45 -1.830 -2.629 2.253 1.00 0.00 N ATOM 0 H ASN A 45 -0.166 -4.771 -2.500 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.591 -3.216 -1.672 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.891 -4.455 0.358 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.252 -3.170 0.694 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.549 -2.120 2.767 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.127 -3.168 2.758 1.00 0.00 H new ATOM 726 N ARG A 46 0.418 -1.575 -2.906 1.00 0.00 N ATOM 727 CA ARG A 46 0.947 -0.421 -3.603 1.00 0.00 C ATOM 728 C ARG A 46 -0.160 0.228 -4.437 1.00 0.00 C ATOM 729 O ARG A 46 -0.658 -0.397 -5.375 1.00 0.00 O ATOM 730 CB ARG A 46 2.110 -0.938 -4.464 1.00 0.00 C ATOM 731 CG ARG A 46 3.058 0.137 -5.023 1.00 0.00 C ATOM 732 CD ARG A 46 2.440 1.181 -5.963 1.00 0.00 C ATOM 733 NE ARG A 46 1.672 0.560 -7.055 1.00 0.00 N ATOM 734 CZ ARG A 46 1.637 0.946 -8.344 1.00 0.00 C ATOM 735 NH1 ARG A 46 2.372 1.973 -8.799 1.00 0.00 N ATOM 736 NH2 ARG A 46 0.844 0.284 -9.198 1.00 0.00 N ATOM 0 H ARG A 46 0.503 -2.408 -3.489 1.00 0.00 H new ATOM 0 HA ARG A 46 1.308 0.351 -2.924 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.696 -1.638 -3.868 1.00 0.00 H new ATOM 0 HB3 ARG A 46 1.696 -1.501 -5.300 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.510 0.662 -4.182 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.865 -0.365 -5.556 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.787 1.841 -5.392 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.231 1.802 -6.384 1.00 0.00 H new ATOM 0 HE ARG A 46 1.105 -0.251 -6.808 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.980 2.487 -8.161 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.322 2.240 -9.782 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.279 -0.499 -8.868 1.00 0.00 H new ATOM 0 HH22 ARG A 46 0.805 0.563 -10.178 1.00 0.00 H new ATOM 750 N PHE A 47 -0.530 1.476 -4.125 1.00 0.00 N ATOM 751 CA PHE A 47 -1.553 2.232 -4.803 1.00 0.00 C ATOM 752 C PHE A 47 -1.011 3.656 -5.006 1.00 0.00 C ATOM 753 O PHE A 47 -0.568 4.285 -4.048 1.00 0.00 O ATOM 754 CB PHE A 47 -2.764 2.159 -3.880 1.00 0.00 C ATOM 755 CG PHE A 47 -3.520 0.838 -3.987 1.00 0.00 C ATOM 756 CD1 PHE A 47 -4.190 0.488 -5.182 1.00 0.00 C ATOM 757 CD2 PHE A 47 -3.534 -0.060 -2.892 1.00 0.00 C ATOM 758 CE1 PHE A 47 -4.931 -0.712 -5.255 1.00 0.00 C ATOM 759 CE2 PHE A 47 -4.275 -1.258 -2.965 1.00 0.00 C ATOM 760 CZ PHE A 47 -4.983 -1.579 -4.143 1.00 0.00 C ATOM 0 H PHE A 47 -0.098 1.995 -3.360 1.00 0.00 H new ATOM 0 HA PHE A 47 -1.833 1.862 -5.789 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -2.437 2.301 -2.850 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.442 2.979 -4.115 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -4.135 1.140 -6.041 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.975 0.173 -1.998 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -5.458 -0.966 -6.163 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -4.301 -1.930 -2.120 1.00 0.00 H new ATOM 0 HZ PHE A 47 -5.564 -2.488 -4.193 1.00 0.00 H new ATOM 770 N LYS A 48 -1.055 4.166 -6.247 1.00 0.00 N ATOM 771 CA LYS A 48 -0.548 5.457 -6.679 1.00 0.00 C ATOM 772 C LYS A 48 -1.184 6.654 -5.980 1.00 0.00 C ATOM 773 O LYS A 48 -0.468 7.557 -5.552 1.00 0.00 O ATOM 774 CB LYS A 48 -0.773 5.538 -8.190 1.00 0.00 C ATOM 775 CG LYS A 48 0.131 4.566 -8.961 1.00 0.00 C ATOM 776 CD LYS A 48 -0.022 4.819 -10.463 1.00 0.00 C ATOM 777 CE LYS A 48 0.809 3.828 -11.287 1.00 0.00 C ATOM 778 NZ LYS A 48 0.649 4.060 -12.733 1.00 0.00 N ATOM 0 H LYS A 48 -1.475 3.646 -7.017 1.00 0.00 H new ATOM 0 HA LYS A 48 0.507 5.516 -6.411 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -1.817 5.316 -8.413 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.584 6.556 -8.530 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.170 4.702 -8.661 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.137 3.536 -8.724 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.072 4.735 -10.742 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.289 5.838 -10.695 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.861 3.921 -11.017 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.507 2.809 -11.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.224 3.373 -13.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.351 3.947 -12.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.961 5.024 -12.966 1.00 0.00 H new ATOM 792 N THR A 49 -2.516 6.683 -5.925 1.00 0.00 N ATOM 793 CA THR A 49 -3.285 7.741 -5.272 1.00 0.00 C ATOM 794 C THR A 49 -4.332 7.082 -4.367 1.00 0.00 C ATOM 795 O THR A 49 -4.699 5.924 -4.545 1.00 0.00 O ATOM 796 CB THR A 49 -3.922 8.709 -6.295 1.00 0.00 C ATOM 797 OG1 THR A 49 -4.491 8.025 -7.389 1.00 0.00 O ATOM 798 CG2 THR A 49 -2.882 9.717 -6.805 1.00 0.00 C ATOM 0 H THR A 49 -3.101 5.958 -6.341 1.00 0.00 H new ATOM 0 HA THR A 49 -2.620 8.357 -4.667 1.00 0.00 H new ATOM 0 HB THR A 49 -4.721 9.239 -5.776 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.936 8.162 -8.185 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.349 10.390 -7.524 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.494 10.295 -5.966 1.00 0.00 H new ATOM 0 HG23 THR A 49 -2.063 9.183 -7.287 1.00 0.00 H new ATOM 806 N ILE A 50 -4.804 7.853 -3.385 1.00 0.00 N ATOM 807 CA ILE A 50 -5.784 7.478 -2.368 1.00 0.00 C ATOM 808 C ILE A 50 -7.155 7.066 -2.931 1.00 0.00 C ATOM 809 O ILE A 50 -7.866 6.254 -2.335 1.00 0.00 O ATOM 810 CB ILE A 50 -5.869 8.674 -1.387 1.00 0.00 C ATOM 811 CG1 ILE A 50 -6.576 8.350 -0.058 1.00 0.00 C ATOM 812 CG2 ILE A 50 -6.564 9.878 -2.048 1.00 0.00 C ATOM 813 CD1 ILE A 50 -6.295 9.460 0.970 1.00 0.00 C ATOM 0 H ILE A 50 -4.491 8.817 -3.273 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.456 6.572 -1.858 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.834 8.916 -1.146 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -7.650 8.257 -0.221 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -6.227 7.391 0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.612 10.705 -1.339 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.999 10.186 -2.928 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -7.574 9.597 -2.346 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -6.798 9.224 1.907 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -5.221 9.532 1.143 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -6.666 10.411 0.589 1.00 0.00 H new ATOM 825 N GLU A 51 -7.496 7.584 -4.113 1.00 0.00 N ATOM 826 CA GLU A 51 -8.764 7.339 -4.788 1.00 0.00 C ATOM 827 C GLU A 51 -8.688 5.988 -5.456 1.00 0.00 C ATOM 828 O GLU A 51 -9.517 5.116 -5.235 1.00 0.00 O ATOM 829 CB GLU A 51 -9.044 8.475 -5.784 1.00 0.00 C ATOM 830 CG GLU A 51 -8.992 9.844 -5.091 1.00 0.00 C ATOM 831 CD GLU A 51 -9.673 10.930 -5.925 1.00 0.00 C ATOM 832 OE1 GLU A 51 -9.014 11.422 -6.867 1.00 0.00 O ATOM 833 OE2 GLU A 51 -10.842 11.245 -5.613 1.00 0.00 O ATOM 0 H GLU A 51 -6.878 8.202 -4.638 1.00 0.00 H new ATOM 0 HA GLU A 51 -9.594 7.325 -4.082 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -8.311 8.444 -6.591 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -10.024 8.331 -6.238 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -9.476 9.777 -4.117 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -7.953 10.121 -4.912 1.00 0.00 H new ATOM 840 N GLU A 52 -7.647 5.869 -6.265 1.00 0.00 N ATOM 841 CA GLU A 52 -7.215 4.691 -6.992 1.00 0.00 C ATOM 842 C GLU A 52 -7.029 3.531 -6.009 1.00 0.00 C ATOM 843 O GLU A 52 -7.267 2.374 -6.358 1.00 0.00 O ATOM 844 CB GLU A 52 -5.885 5.052 -7.670 1.00 0.00 C ATOM 845 CG GLU A 52 -6.110 5.702 -9.043 1.00 0.00 C ATOM 846 CD GLU A 52 -4.799 5.991 -9.781 1.00 0.00 C ATOM 847 OE1 GLU A 52 -4.025 5.026 -9.972 1.00 0.00 O ATOM 848 OE2 GLU A 52 -4.595 7.165 -10.160 1.00 0.00 O ATOM 0 H GLU A 52 -7.032 6.663 -6.443 1.00 0.00 H new ATOM 0 HA GLU A 52 -7.948 4.383 -7.738 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -5.323 5.734 -7.031 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -5.280 4.153 -7.787 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -6.729 5.046 -9.654 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -6.663 6.633 -8.914 1.00 0.00 H new ATOM 855 N CYS A 53 -6.590 3.853 -4.783 1.00 0.00 N ATOM 856 CA CYS A 53 -6.416 2.905 -3.710 1.00 0.00 C ATOM 857 C CYS A 53 -7.799 2.422 -3.331 1.00 0.00 C ATOM 858 O CYS A 53 -8.105 1.249 -3.532 1.00 0.00 O ATOM 859 CB CYS A 53 -5.739 3.554 -2.500 1.00 0.00 C ATOM 860 SG CYS A 53 -5.109 2.408 -1.239 1.00 0.00 S ATOM 0 H CYS A 53 -6.344 4.807 -4.520 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.777 2.082 -4.030 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.909 4.165 -2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.452 4.229 -2.027 1.00 0.00 H new ATOM 865 N ARG A 54 -8.652 3.350 -2.866 1.00 0.00 N ATOM 866 CA ARG A 54 -9.990 2.949 -2.436 1.00 0.00 C ATOM 867 C ARG A 54 -10.891 2.361 -3.542 1.00 0.00 C ATOM 868 O ARG A 54 -11.805 1.605 -3.216 1.00 0.00 O ATOM 869 CB ARG A 54 -10.701 4.103 -1.718 1.00 0.00 C ATOM 870 CG ARG A 54 -10.011 4.513 -0.404 1.00 0.00 C ATOM 871 CD ARG A 54 -10.969 5.297 0.508 1.00 0.00 C ATOM 872 NE ARG A 54 -11.007 6.727 0.164 1.00 0.00 N ATOM 873 CZ ARG A 54 -11.815 7.325 -0.730 1.00 0.00 C ATOM 874 NH1 ARG A 54 -12.747 6.640 -1.410 1.00 0.00 N ATOM 875 NH2 ARG A 54 -11.685 8.643 -0.942 1.00 0.00 N ATOM 0 H ARG A 54 -8.445 4.345 -2.782 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.822 2.125 -1.743 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.744 4.965 -2.383 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -11.730 3.812 -1.506 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.657 3.623 0.116 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -9.135 5.123 -0.625 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.972 4.877 0.427 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.658 5.182 1.546 1.00 0.00 H new ATOM 0 HE ARG A 54 -10.349 7.331 0.657 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.858 5.638 -1.255 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.345 7.121 -2.082 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -10.982 9.175 -0.429 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -12.289 9.113 -1.616 1.00 0.00 H new ATOM 889 N ARG A 55 -10.664 2.669 -4.827 1.00 0.00 N ATOM 890 CA ARG A 55 -11.445 2.150 -5.951 1.00 0.00 C ATOM 891 C ARG A 55 -11.524 0.616 -5.990 1.00 0.00 C ATOM 892 O ARG A 55 -12.527 0.049 -6.422 1.00 0.00 O ATOM 893 CB ARG A 55 -10.741 2.613 -7.235 1.00 0.00 C ATOM 894 CG ARG A 55 -11.197 4.013 -7.666 1.00 0.00 C ATOM 895 CD ARG A 55 -12.387 3.941 -8.629 1.00 0.00 C ATOM 896 NE ARG A 55 -12.925 5.280 -8.911 1.00 0.00 N ATOM 897 CZ ARG A 55 -14.012 5.546 -9.657 1.00 0.00 C ATOM 898 NH1 ARG A 55 -14.707 4.564 -10.253 1.00 0.00 N ATOM 899 NH2 ARG A 55 -14.412 6.817 -9.807 1.00 0.00 N ATOM 0 H ARG A 55 -9.916 3.299 -5.116 1.00 0.00 H new ATOM 0 HA ARG A 55 -12.465 2.521 -5.850 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -9.663 2.615 -7.077 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.944 1.903 -8.036 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -11.473 4.594 -6.786 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.369 4.535 -8.146 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -12.076 3.468 -9.560 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -13.169 3.315 -8.199 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.431 6.076 -8.506 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -14.414 3.593 -10.144 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -15.528 4.789 -10.814 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.893 7.571 -9.357 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -15.235 7.029 -10.371 1.00 0.00 H new ATOM 913 N THR A 56 -10.436 -0.023 -5.556 1.00 0.00 N ATOM 914 CA THR A 56 -10.206 -1.462 -5.532 1.00 0.00 C ATOM 915 C THR A 56 -10.117 -2.000 -4.101 1.00 0.00 C ATOM 916 O THR A 56 -10.616 -3.089 -3.830 1.00 0.00 O ATOM 917 CB THR A 56 -8.892 -1.747 -6.298 1.00 0.00 C ATOM 918 OG1 THR A 56 -9.013 -1.308 -7.640 1.00 0.00 O ATOM 919 CG2 THR A 56 -8.531 -3.240 -6.319 1.00 0.00 C ATOM 0 H THR A 56 -9.637 0.492 -5.186 1.00 0.00 H new ATOM 0 HA THR A 56 -11.046 -1.969 -6.006 1.00 0.00 H new ATOM 0 HB THR A 56 -8.103 -1.208 -5.773 1.00 0.00 H new ATOM 0 HG1 THR A 56 -8.178 -1.489 -8.120 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.601 -3.382 -6.869 1.00 0.00 H new ATOM 0 HG22 THR A 56 -8.406 -3.599 -5.297 1.00 0.00 H new ATOM 0 HG23 THR A 56 -9.329 -3.801 -6.805 1.00 0.00 H new ATOM 927 N CYS A 57 -9.489 -1.253 -3.183 1.00 0.00 N ATOM 928 CA CYS A 57 -9.294 -1.661 -1.802 1.00 0.00 C ATOM 929 C CYS A 57 -10.596 -1.619 -1.019 1.00 0.00 C ATOM 930 O CYS A 57 -10.936 -2.557 -0.299 1.00 0.00 O ATOM 931 CB CYS A 57 -8.229 -0.770 -1.129 1.00 0.00 C ATOM 932 SG CYS A 57 -7.134 -1.547 0.092 1.00 0.00 S ATOM 0 H CYS A 57 -9.099 -0.334 -3.392 1.00 0.00 H new ATOM 0 HA CYS A 57 -8.944 -2.693 -1.803 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -7.606 -0.340 -1.913 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -8.743 0.058 -0.641 1.00 0.00 H new ATOM 937 N ILE A 58 -11.315 -0.511 -1.195 1.00 0.00 N ATOM 938 CA ILE A 58 -12.586 -0.269 -0.503 1.00 0.00 C ATOM 939 C ILE A 58 -13.802 -0.718 -1.326 1.00 0.00 C ATOM 940 O ILE A 58 -14.874 -0.944 -0.765 1.00 0.00 O ATOM 941 CB ILE A 58 -12.707 1.192 -0.046 1.00 0.00 C ATOM 942 CG1 ILE A 58 -11.447 1.661 0.706 1.00 0.00 C ATOM 943 CG2 ILE A 58 -13.892 1.388 0.918 1.00 0.00 C ATOM 944 CD1 ILE A 58 -11.013 0.817 1.898 1.00 0.00 C ATOM 0 H ILE A 58 -11.036 0.245 -1.820 1.00 0.00 H new ATOM 0 HA ILE A 58 -12.580 -0.892 0.392 1.00 0.00 H new ATOM 0 HB ILE A 58 -12.849 1.772 -0.958 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -10.621 1.699 -0.004 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -11.617 2.680 1.053 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -13.946 2.434 1.220 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -14.819 1.106 0.418 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -13.751 0.763 1.800 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -10.116 1.249 2.342 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -11.812 0.797 2.640 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -10.800 -0.199 1.566 1.00 0.00 H new ATOM 956 N ARG A 59 -13.625 -0.856 -2.645 1.00 0.00 N ATOM 957 CA ARG A 59 -14.581 -1.284 -3.643 1.00 0.00 C ATOM 958 C ARG A 59 -15.765 -0.311 -3.809 1.00 0.00 C ATOM 959 O ARG A 59 -16.067 0.486 -2.919 1.00 0.00 O ATOM 960 CB ARG A 59 -14.948 -2.743 -3.303 1.00 0.00 C ATOM 961 CG ARG A 59 -16.355 -2.989 -2.747 1.00 0.00 C ATOM 962 CD ARG A 59 -17.344 -3.426 -3.837 1.00 0.00 C ATOM 963 NE ARG A 59 -18.730 -3.404 -3.349 1.00 0.00 N ATOM 964 CZ ARG A 59 -19.823 -3.619 -4.104 1.00 0.00 C ATOM 965 NH1 ARG A 59 -19.721 -3.908 -5.411 1.00 0.00 N ATOM 966 NH2 ARG A 59 -21.037 -3.541 -3.540 1.00 0.00 N ATOM 0 H ARG A 59 -12.720 -0.649 -3.068 1.00 0.00 H new ATOM 0 HA ARG A 59 -14.150 -1.260 -4.644 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -14.830 -3.342 -4.206 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -14.226 -3.115 -2.576 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -16.309 -3.755 -1.973 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -16.720 -2.078 -2.272 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -17.251 -2.766 -4.700 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -17.093 -4.431 -4.176 1.00 0.00 H new ATOM 0 HE ARG A 59 -18.875 -3.210 -2.358 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -18.802 -3.968 -5.850 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -20.562 -4.067 -5.965 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -21.125 -3.321 -2.548 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -21.872 -3.702 -4.103 1.00 0.00 H new ATOM 980 N LYS A 60 -16.422 -0.372 -4.977 1.00 0.00 N ATOM 981 CA LYS A 60 -17.575 0.447 -5.344 1.00 0.00 C ATOM 982 C LYS A 60 -18.687 -0.479 -5.857 1.00 0.00 C ATOM 983 O LYS A 60 -18.459 -1.134 -6.899 1.00 0.00 O ATOM 984 CB LYS A 60 -17.177 1.490 -6.406 1.00 0.00 C ATOM 985 CG LYS A 60 -16.126 2.483 -5.880 1.00 0.00 C ATOM 986 CD LYS A 60 -15.770 3.570 -6.908 1.00 0.00 C ATOM 987 CE LYS A 60 -16.898 4.574 -7.197 1.00 0.00 C ATOM 988 NZ LYS A 60 -17.302 5.326 -5.996 1.00 0.00 N ATOM 989 OXT LYS A 60 -19.747 -0.526 -5.195 1.00 0.00 O ATOM 0 H LYS A 60 -16.150 -1.020 -5.717 1.00 0.00 H new ATOM 0 HA LYS A 60 -17.939 0.995 -4.475 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -16.784 0.979 -7.285 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -18.064 2.037 -6.725 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -16.501 2.956 -4.972 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -15.223 1.938 -5.606 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -14.898 4.117 -6.551 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -15.483 3.088 -7.842 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -16.570 5.273 -7.967 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -17.761 4.042 -7.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -17.965 6.080 -6.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -17.765 4.682 -5.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -16.462 5.747 -5.551 1.00 0.00 H new