USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 284 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 Single : A 1 ALA N :NH3+ 146:sc= 0.00523 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -8.13! C(o=-8.1!,f=-6.6!) USER MOD Single : A 25 HIS : no HD1:sc= -1.47 K(o=-1.5,f=-0.2) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -96:sc= 0.166 USER MOD Single : A 38 MET CE :methyl -146:sc= -2.34! (180deg=-2.98!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.558 K(o=-0.56,f=0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.741 -8.355 -7.839 1.00 0.00 N ATOM 2 CA ALA A 1 -3.995 -6.936 -7.456 1.00 0.00 C ATOM 3 C ALA A 1 -4.977 -6.872 -6.284 1.00 0.00 C ATOM 4 O ALA A 1 -5.959 -7.587 -6.244 1.00 0.00 O ATOM 5 CB ALA A 1 -4.605 -6.292 -8.701 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.596 -8.417 -8.867 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.891 -8.700 -7.349 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.558 -8.939 -7.569 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.086 -6.426 -7.137 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.821 -5.243 -8.499 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.901 -6.364 -9.530 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.528 -6.809 -8.963 1.00 0.00 H new ATOM 13 N VAL A 2 -4.721 -6.020 -5.329 1.00 0.00 N ATOM 14 CA VAL A 2 -5.640 -5.908 -4.161 1.00 0.00 C ATOM 15 C VAL A 2 -5.723 -4.452 -3.694 1.00 0.00 C ATOM 16 O VAL A 2 -5.411 -3.537 -4.430 1.00 0.00 O ATOM 17 CB VAL A 2 -5.015 -6.789 -3.077 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.208 -8.262 -3.442 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.519 -6.485 -2.973 1.00 0.00 C ATOM 0 H VAL A 2 -3.914 -5.396 -5.307 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.656 -6.222 -4.401 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.497 -6.584 -2.121 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.763 -8.890 -2.670 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.273 -8.481 -3.519 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.726 -8.466 -4.398 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.073 -7.112 -2.201 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.039 -6.690 -3.930 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.378 -5.436 -2.714 1.00 0.00 H new ATOM 29 N ARG A 3 -6.151 -4.230 -2.482 1.00 0.00 N ATOM 30 CA ARG A 3 -6.271 -2.838 -1.971 1.00 0.00 C ATOM 31 C ARG A 3 -6.000 -2.806 -0.462 1.00 0.00 C ATOM 32 O ARG A 3 -6.704 -3.412 0.321 1.00 0.00 O ATOM 33 CB ARG A 3 -7.722 -2.460 -2.281 1.00 0.00 C ATOM 34 CG ARG A 3 -8.253 -1.436 -1.268 1.00 0.00 C ATOM 35 CD ARG A 3 -7.279 -0.261 -1.149 1.00 0.00 C ATOM 36 NE ARG A 3 -7.574 0.342 0.183 1.00 0.00 N ATOM 37 CZ ARG A 3 -8.049 1.554 0.259 1.00 0.00 C ATOM 38 NH1 ARG A 3 -9.277 1.797 -0.113 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.299 2.523 0.707 1.00 0.00 N ATOM 0 H ARG A 3 -6.424 -4.958 -1.821 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.558 -2.148 -2.423 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.787 -2.048 -3.288 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.346 -3.353 -2.261 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.233 -1.076 -1.582 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.384 -1.910 -0.295 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.244 -0.597 -1.211 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.429 0.460 -1.952 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.404 -0.194 1.034 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.863 1.039 -0.463 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.650 2.745 -0.054 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.340 2.333 0.998 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.672 3.471 0.766 1.00 0.00 H new ATOM 53 N ILE A 4 -4.983 -2.096 -0.052 1.00 0.00 N ATOM 54 CA ILE A 4 -4.665 -2.016 1.400 1.00 0.00 C ATOM 55 C ILE A 4 -5.188 -0.699 1.979 1.00 0.00 C ATOM 56 O ILE A 4 -5.397 0.263 1.267 1.00 0.00 O ATOM 57 CB ILE A 4 -3.141 -2.074 1.478 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.677 -3.516 1.270 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.682 -1.586 2.853 1.00 0.00 C ATOM 60 CD1 ILE A 4 -3.206 -4.390 2.410 1.00 0.00 C ATOM 0 H ILE A 4 -4.359 -1.568 -0.662 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.128 -2.820 1.971 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.712 -1.437 0.704 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.038 -3.891 0.312 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.588 -3.559 1.240 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.594 -1.627 2.909 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.015 -0.559 3.004 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.110 -2.224 3.627 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.876 -5.418 2.263 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.824 -4.018 3.361 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.295 -4.356 2.419 1.00 0.00 H new ATOM 72 N GLY A 5 -5.411 -0.652 3.263 1.00 0.00 N ATOM 73 CA GLY A 5 -5.937 0.596 3.885 1.00 0.00 C ATOM 74 C GLY A 5 -4.813 1.624 4.066 1.00 0.00 C ATOM 75 O GLY A 5 -4.825 2.665 3.439 1.00 0.00 O ATOM 0 H GLY A 5 -5.252 -1.425 3.909 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.725 1.016 3.260 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.386 0.366 4.851 1.00 0.00 H new ATOM 79 N PRO A 6 -3.883 1.307 4.930 1.00 0.00 N ATOM 80 CA PRO A 6 -2.753 2.230 5.204 1.00 0.00 C ATOM 81 C PRO A 6 -1.705 2.228 4.089 1.00 0.00 C ATOM 82 O PRO A 6 -0.585 2.641 4.297 1.00 0.00 O ATOM 83 CB PRO A 6 -2.153 1.698 6.492 1.00 0.00 C ATOM 84 CG PRO A 6 -2.537 0.251 6.544 1.00 0.00 C ATOM 85 CD PRO A 6 -3.799 0.081 5.728 1.00 0.00 C ATOM 0 HA PRO A 6 -3.092 3.264 5.272 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.070 1.817 6.499 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.538 2.238 7.357 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.737 -0.372 6.145 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.702 -0.064 7.574 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.746 -0.804 5.093 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.673 -0.038 6.368 1.00 0.00 H new ATOM 93 N CYS A 7 -2.046 1.806 2.908 1.00 0.00 N ATOM 94 CA CYS A 7 -1.044 1.837 1.810 1.00 0.00 C ATOM 95 C CYS A 7 -1.236 3.144 1.051 1.00 0.00 C ATOM 96 O CYS A 7 -0.305 3.717 0.519 1.00 0.00 O ATOM 97 CB CYS A 7 -1.364 0.631 0.936 1.00 0.00 C ATOM 98 SG CYS A 7 -0.273 -0.758 1.361 1.00 0.00 S ATOM 0 H CYS A 7 -2.966 1.444 2.655 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.010 1.791 2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.406 0.340 1.072 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.241 0.891 -0.115 1.00 0.00 H new ATOM 103 N ASP A 8 -2.441 3.646 1.051 1.00 0.00 N ATOM 104 CA ASP A 8 -2.709 4.948 0.390 1.00 0.00 C ATOM 105 C ASP A 8 -2.460 6.044 1.423 1.00 0.00 C ATOM 106 O ASP A 8 -2.046 7.140 1.106 1.00 0.00 O ATOM 107 CB ASP A 8 -4.182 4.908 -0.016 1.00 0.00 C ATOM 108 CG ASP A 8 -4.567 6.235 -0.673 1.00 0.00 C ATOM 109 OD1 ASP A 8 -4.095 6.489 -1.770 1.00 0.00 O ATOM 110 OD2 ASP A 8 -5.326 6.974 -0.070 1.00 0.00 O ATOM 0 H ASP A 8 -3.253 3.206 1.483 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.079 5.136 -0.480 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.357 4.084 -0.707 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.807 4.729 0.859 1.00 0.00 H new ATOM 115 N GLN A 9 -2.689 5.726 2.673 1.00 0.00 N ATOM 116 CA GLN A 9 -2.445 6.714 3.757 1.00 0.00 C ATOM 117 C GLN A 9 -0.938 6.863 3.954 1.00 0.00 C ATOM 118 O GLN A 9 -0.418 7.959 4.046 1.00 0.00 O ATOM 119 CB GLN A 9 -3.098 6.112 5.003 1.00 0.00 C ATOM 120 CG GLN A 9 -4.281 6.982 5.431 1.00 0.00 C ATOM 121 CD GLN A 9 -5.257 6.146 6.260 1.00 0.00 C ATOM 122 OE1 GLN A 9 -4.885 5.578 7.267 1.00 0.00 O ATOM 123 NE2 GLN A 9 -6.500 6.045 5.876 1.00 0.00 N ATOM 0 H GLN A 9 -3.036 4.819 2.986 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.852 7.701 3.537 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.436 5.097 4.795 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.370 6.046 5.812 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.928 7.833 6.014 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.786 7.385 4.553 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.813 6.522 5.030 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.159 5.489 6.421 1.00 0.00 H new ATOM 132 N VAL A 10 -0.226 5.766 3.996 1.00 0.00 N ATOM 133 CA VAL A 10 1.256 5.857 4.161 1.00 0.00 C ATOM 134 C VAL A 10 1.920 5.902 2.777 1.00 0.00 C ATOM 135 O VAL A 10 3.117 5.745 2.640 1.00 0.00 O ATOM 136 CB VAL A 10 1.655 4.589 4.924 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.810 3.419 3.948 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.982 4.826 5.647 1.00 0.00 C ATOM 0 H VAL A 10 -0.602 4.820 3.924 1.00 0.00 H new ATOM 0 HA VAL A 10 1.568 6.753 4.697 1.00 0.00 H new ATOM 0 HB VAL A 10 0.878 4.350 5.650 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.094 2.522 4.498 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.864 3.246 3.434 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.582 3.655 3.216 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.267 3.925 6.190 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.755 5.070 4.918 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.871 5.653 6.349 1.00 0.00 H new ATOM 148 N CYS A 11 1.136 6.107 1.755 1.00 0.00 N ATOM 149 CA CYS A 11 1.684 6.159 0.369 1.00 0.00 C ATOM 150 C CYS A 11 2.627 7.357 0.185 1.00 0.00 C ATOM 151 O CYS A 11 3.673 7.226 -0.419 1.00 0.00 O ATOM 152 CB CYS A 11 0.451 6.316 -0.525 1.00 0.00 C ATOM 153 SG CYS A 11 0.769 5.568 -2.143 1.00 0.00 S ATOM 0 H CYS A 11 0.127 6.242 1.821 1.00 0.00 H new ATOM 0 HA CYS A 11 2.270 5.271 0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.412 5.841 -0.058 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.208 7.372 -0.643 1.00 0.00 H new ATOM 158 N PRO A 12 2.227 8.495 0.698 1.00 0.00 N ATOM 159 CA PRO A 12 3.058 9.715 0.561 1.00 0.00 C ATOM 160 C PRO A 12 4.253 9.678 1.523 1.00 0.00 C ATOM 161 O PRO A 12 5.003 10.628 1.628 1.00 0.00 O ATOM 162 CB PRO A 12 2.101 10.846 0.920 1.00 0.00 C ATOM 163 CG PRO A 12 1.057 10.220 1.790 1.00 0.00 C ATOM 164 CD PRO A 12 0.986 8.753 1.440 1.00 0.00 C ATOM 0 HA PRO A 12 3.486 9.825 -0.436 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.620 11.649 1.444 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.657 11.284 0.026 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.308 10.350 2.843 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.090 10.698 1.632 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.922 8.134 2.335 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.107 8.531 0.835 1.00 0.00 H new ATOM 172 N ARG A 13 4.441 8.590 2.219 1.00 0.00 N ATOM 173 CA ARG A 13 5.594 8.502 3.163 1.00 0.00 C ATOM 174 C ARG A 13 6.856 8.064 2.409 1.00 0.00 C ATOM 175 O ARG A 13 6.828 7.840 1.216 1.00 0.00 O ATOM 176 CB ARG A 13 5.184 7.447 4.191 1.00 0.00 C ATOM 177 CG ARG A 13 4.184 8.055 5.177 1.00 0.00 C ATOM 178 CD ARG A 13 4.888 9.110 6.033 1.00 0.00 C ATOM 179 NE ARG A 13 4.053 9.233 7.261 1.00 0.00 N ATOM 180 CZ ARG A 13 4.568 9.728 8.353 1.00 0.00 C ATOM 181 NH1 ARG A 13 5.465 9.052 9.018 1.00 0.00 N ATOM 182 NH2 ARG A 13 4.187 10.901 8.780 1.00 0.00 N ATOM 0 H ARG A 13 3.849 7.760 2.176 1.00 0.00 H new ATOM 0 HA ARG A 13 5.821 9.458 3.634 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.739 6.588 3.688 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.062 7.084 4.725 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.352 8.506 4.636 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.765 7.276 5.813 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.906 8.805 6.277 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.958 10.062 5.507 1.00 0.00 H new ATOM 0 HE ARG A 13 3.079 8.930 7.248 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.764 8.136 8.684 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.867 9.440 9.871 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.487 11.430 8.260 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.589 11.288 9.634 1.00 0.00 H new ATOM 196 N ILE A 14 7.963 7.950 3.092 1.00 0.00 N ATOM 197 CA ILE A 14 9.222 7.535 2.403 1.00 0.00 C ATOM 198 C ILE A 14 9.019 6.220 1.647 1.00 0.00 C ATOM 199 O ILE A 14 7.907 5.782 1.423 1.00 0.00 O ATOM 200 CB ILE A 14 10.254 7.354 3.517 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.718 6.371 4.562 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.531 8.704 4.178 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.694 6.291 5.736 1.00 0.00 C ATOM 0 H ILE A 14 8.052 8.125 4.093 1.00 0.00 H new ATOM 0 HA ILE A 14 9.540 8.275 1.668 1.00 0.00 H new ATOM 0 HB ILE A 14 11.178 6.960 3.094 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.738 6.695 4.912 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.588 5.385 4.116 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.266 8.576 4.972 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.918 9.401 3.434 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.607 9.099 4.600 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.312 5.591 6.480 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.665 5.947 5.379 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.802 7.277 6.187 1.00 0.00 H new ATOM 215 N VAL A 15 10.091 5.593 1.245 1.00 0.00 N ATOM 216 CA VAL A 15 9.976 4.309 0.493 1.00 0.00 C ATOM 217 C VAL A 15 9.685 3.126 1.429 1.00 0.00 C ATOM 218 O VAL A 15 8.835 2.312 1.132 1.00 0.00 O ATOM 219 CB VAL A 15 11.328 4.121 -0.191 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.425 2.691 -0.728 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.453 5.111 -1.352 1.00 0.00 C ATOM 0 H VAL A 15 11.045 5.915 1.405 1.00 0.00 H new ATOM 0 HA VAL A 15 9.150 4.344 -0.217 1.00 0.00 H new ATOM 0 HB VAL A 15 12.130 4.299 0.525 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.389 2.551 -1.218 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.331 1.985 0.097 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.624 2.517 -1.447 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.418 4.978 -1.841 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.654 4.931 -2.071 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.377 6.130 -0.971 1.00 0.00 H new ATOM 231 N PRO A 16 10.402 3.050 2.526 1.00 0.00 N ATOM 232 CA PRO A 16 10.193 1.927 3.473 1.00 0.00 C ATOM 233 C PRO A 16 8.831 2.055 4.155 1.00 0.00 C ATOM 234 O PRO A 16 8.368 1.148 4.818 1.00 0.00 O ATOM 235 CB PRO A 16 11.343 2.071 4.467 1.00 0.00 C ATOM 236 CG PRO A 16 11.736 3.510 4.397 1.00 0.00 C ATOM 237 CD PRO A 16 11.444 3.975 2.992 1.00 0.00 C ATOM 0 HA PRO A 16 10.190 0.949 2.993 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.031 1.796 5.474 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.177 1.421 4.203 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.176 4.099 5.123 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.793 3.634 4.633 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.098 5.008 2.977 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.332 3.927 2.362 1.00 0.00 H new ATOM 245 N GLU A 17 8.175 3.168 3.979 1.00 0.00 N ATOM 246 CA GLU A 17 6.833 3.347 4.595 1.00 0.00 C ATOM 247 C GLU A 17 5.765 2.807 3.643 1.00 0.00 C ATOM 248 O GLU A 17 4.685 2.425 4.050 1.00 0.00 O ATOM 249 CB GLU A 17 6.680 4.855 4.778 1.00 0.00 C ATOM 250 CG GLU A 17 6.458 5.168 6.258 1.00 0.00 C ATOM 251 CD GLU A 17 7.764 5.675 6.874 1.00 0.00 C ATOM 252 OE1 GLU A 17 8.530 4.852 7.349 1.00 0.00 O ATOM 253 OE2 GLU A 17 7.974 6.876 6.863 1.00 0.00 O ATOM 0 H GLU A 17 8.512 3.962 3.434 1.00 0.00 H new ATOM 0 HA GLU A 17 6.726 2.816 5.541 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.571 5.368 4.416 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.840 5.220 4.188 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.676 5.919 6.368 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.119 4.275 6.783 1.00 0.00 H new ATOM 260 N ARG A 18 6.069 2.764 2.373 1.00 0.00 N ATOM 261 CA ARG A 18 5.088 2.239 1.384 1.00 0.00 C ATOM 262 C ARG A 18 5.288 0.732 1.214 1.00 0.00 C ATOM 263 O ARG A 18 4.354 -0.041 1.279 1.00 0.00 O ATOM 264 CB ARG A 18 5.401 2.977 0.081 1.00 0.00 C ATOM 265 CG ARG A 18 4.218 3.872 -0.295 1.00 0.00 C ATOM 266 CD ARG A 18 3.940 3.746 -1.796 1.00 0.00 C ATOM 267 NE ARG A 18 5.106 4.392 -2.458 1.00 0.00 N ATOM 268 CZ ARG A 18 4.917 5.356 -3.318 1.00 0.00 C ATOM 269 NH1 ARG A 18 4.349 5.104 -4.466 1.00 0.00 N ATOM 270 NH2 ARG A 18 5.296 6.571 -3.030 1.00 0.00 N ATOM 0 H ARG A 18 6.958 3.071 1.979 1.00 0.00 H new ATOM 0 HA ARG A 18 4.055 2.395 1.694 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.303 3.578 0.199 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.597 2.261 -0.717 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.335 3.584 0.275 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.437 4.909 -0.041 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.845 2.702 -2.094 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.008 4.241 -2.068 1.00 0.00 H new ATOM 0 HE ARG A 18 6.053 4.082 -2.240 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.053 4.154 -4.691 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.201 5.857 -5.138 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.740 6.768 -2.133 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.148 7.324 -3.702 1.00 0.00 H new ATOM 284 N HIS A 19 6.506 0.308 1.004 1.00 0.00 N ATOM 285 CA HIS A 19 6.768 -1.151 0.842 1.00 0.00 C ATOM 286 C HIS A 19 6.344 -1.898 2.109 1.00 0.00 C ATOM 287 O HIS A 19 6.181 -3.102 2.109 1.00 0.00 O ATOM 288 CB HIS A 19 8.280 -1.261 0.643 1.00 0.00 C ATOM 289 CG HIS A 19 8.577 -1.595 -0.792 1.00 0.00 C ATOM 290 ND1 HIS A 19 8.058 -2.720 -1.413 1.00 0.00 N ATOM 291 CD2 HIS A 19 9.342 -0.964 -1.740 1.00 0.00 C ATOM 292 CE1 HIS A 19 8.513 -2.730 -2.679 1.00 0.00 C ATOM 293 NE2 HIS A 19 9.299 -1.681 -2.932 1.00 0.00 N ATOM 0 H HIS A 19 7.329 0.908 0.938 1.00 0.00 H new ATOM 0 HA HIS A 19 6.214 -1.583 0.009 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.762 -0.322 0.916 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.688 -2.031 1.298 1.00 0.00 H new ATOM 0 HD2 HIS A 19 9.894 -0.049 -1.585 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.272 -3.494 -3.403 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.767 -1.454 -3.809 1.00 0.00 H new ATOM 301 N GLU A 20 6.167 -1.188 3.192 1.00 0.00 N ATOM 302 CA GLU A 20 5.757 -1.853 4.462 1.00 0.00 C ATOM 303 C GLU A 20 4.240 -1.762 4.646 1.00 0.00 C ATOM 304 O GLU A 20 3.653 -2.502 5.411 1.00 0.00 O ATOM 305 CB GLU A 20 6.478 -1.075 5.563 1.00 0.00 C ATOM 306 CG GLU A 20 6.103 -1.659 6.928 1.00 0.00 C ATOM 307 CD GLU A 20 7.297 -1.545 7.878 1.00 0.00 C ATOM 308 OE1 GLU A 20 8.388 -1.912 7.473 1.00 0.00 O ATOM 309 OE2 GLU A 20 7.099 -1.093 8.993 1.00 0.00 O ATOM 0 H GLU A 20 6.289 -0.177 3.251 1.00 0.00 H new ATOM 0 HA GLU A 20 6.012 -2.913 4.474 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.557 -1.130 5.416 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.203 -0.021 5.518 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.245 -1.127 7.340 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.809 -2.703 6.820 1.00 0.00 H new ATOM 316 N CYS A 21 3.599 -0.861 3.953 1.00 0.00 N ATOM 317 CA CYS A 21 2.121 -0.729 4.095 1.00 0.00 C ATOM 318 C CYS A 21 1.431 -2.001 3.592 1.00 0.00 C ATOM 319 O CYS A 21 0.447 -2.449 4.147 1.00 0.00 O ATOM 320 CB CYS A 21 1.746 0.493 3.242 1.00 0.00 C ATOM 321 SG CYS A 21 1.581 0.036 1.493 1.00 0.00 S ATOM 0 H CYS A 21 4.033 -0.212 3.296 1.00 0.00 H new ATOM 0 HA CYS A 21 1.807 -0.598 5.130 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.809 0.918 3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.508 1.265 3.350 1.00 0.00 H new ATOM 326 N CYS A 22 1.949 -2.586 2.548 1.00 0.00 N ATOM 327 CA CYS A 22 1.333 -3.832 2.007 1.00 0.00 C ATOM 328 C CYS A 22 1.748 -5.038 2.856 1.00 0.00 C ATOM 329 O CYS A 22 0.923 -5.822 3.282 1.00 0.00 O ATOM 330 CB CYS A 22 1.887 -3.962 0.588 1.00 0.00 C ATOM 331 SG CYS A 22 0.677 -3.318 -0.594 1.00 0.00 S ATOM 0 H CYS A 22 2.773 -2.256 2.045 1.00 0.00 H new ATOM 0 HA CYS A 22 0.244 -3.794 2.019 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.824 -3.413 0.501 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.107 -5.006 0.367 1.00 0.00 H new ATOM 336 N ARG A 23 3.020 -5.193 3.105 1.00 0.00 N ATOM 337 CA ARG A 23 3.485 -6.348 3.925 1.00 0.00 C ATOM 338 C ARG A 23 2.948 -6.235 5.355 1.00 0.00 C ATOM 339 O ARG A 23 2.899 -7.204 6.087 1.00 0.00 O ATOM 340 CB ARG A 23 5.011 -6.254 3.917 1.00 0.00 C ATOM 341 CG ARG A 23 5.573 -7.173 2.831 1.00 0.00 C ATOM 342 CD ARG A 23 7.085 -7.318 3.016 1.00 0.00 C ATOM 343 NE ARG A 23 7.533 -8.150 1.865 1.00 0.00 N ATOM 344 CZ ARG A 23 7.877 -9.394 2.055 1.00 0.00 C ATOM 345 NH1 ARG A 23 8.901 -9.679 2.812 1.00 0.00 N ATOM 346 NH2 ARG A 23 7.196 -10.352 1.489 1.00 0.00 N ATOM 0 H ARG A 23 3.757 -4.570 2.776 1.00 0.00 H new ATOM 0 HA ARG A 23 3.134 -7.301 3.529 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.322 -5.225 3.734 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.409 -6.539 4.891 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.094 -8.151 2.884 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.354 -6.764 1.845 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.578 -6.346 3.017 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.323 -7.797 3.966 1.00 0.00 H new ATOM 0 HE ARG A 23 7.571 -7.747 0.929 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.432 -8.929 3.255 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.170 -10.652 2.961 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.395 -10.128 0.898 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.464 -11.325 1.637 1.00 0.00 H new ATOM 360 N ALA A 24 2.543 -5.062 5.756 1.00 0.00 N ATOM 361 CA ALA A 24 2.009 -4.892 7.138 1.00 0.00 C ATOM 362 C ALA A 24 0.608 -5.502 7.239 1.00 0.00 C ATOM 363 O ALA A 24 0.147 -5.849 8.308 1.00 0.00 O ATOM 364 CB ALA A 24 1.955 -3.380 7.359 1.00 0.00 C ATOM 0 H ALA A 24 2.558 -4.215 5.188 1.00 0.00 H new ATOM 0 HA ALA A 24 2.627 -5.389 7.886 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.571 -3.172 8.358 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.957 -2.962 7.261 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.299 -2.927 6.616 1.00 0.00 H new ATOM 370 N HIS A 25 -0.068 -5.637 6.131 1.00 0.00 N ATOM 371 CA HIS A 25 -1.437 -6.226 6.160 1.00 0.00 C ATOM 372 C HIS A 25 -1.437 -7.587 5.460 1.00 0.00 C ATOM 373 O HIS A 25 -2.441 -8.025 4.933 1.00 0.00 O ATOM 374 CB HIS A 25 -2.313 -5.229 5.402 1.00 0.00 C ATOM 375 CG HIS A 25 -2.975 -4.297 6.379 1.00 0.00 C ATOM 376 ND1 HIS A 25 -2.297 -3.241 6.969 1.00 0.00 N ATOM 377 CD2 HIS A 25 -4.251 -4.252 6.883 1.00 0.00 C ATOM 378 CE1 HIS A 25 -3.162 -2.611 7.785 1.00 0.00 C ATOM 379 NE2 HIS A 25 -4.368 -3.186 7.770 1.00 0.00 N ATOM 0 H HIS A 25 0.268 -5.365 5.207 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.797 -6.391 7.175 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.708 -4.661 4.695 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.068 -5.760 4.822 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.044 -4.940 6.630 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -2.912 -1.745 8.380 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.196 -2.904 8.295 1.00 0.00 H new ATOM 387 N GLY A 26 -0.318 -8.258 5.450 1.00 0.00 N ATOM 388 CA GLY A 26 -0.252 -9.590 4.785 1.00 0.00 C ATOM 389 C GLY A 26 -0.626 -9.447 3.309 1.00 0.00 C ATOM 390 O GLY A 26 -1.668 -9.899 2.877 1.00 0.00 O ATOM 0 H GLY A 26 0.554 -7.941 5.874 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.752 -10.004 4.877 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.931 -10.287 5.277 1.00 0.00 H new ATOM 394 N ARG A 27 0.213 -8.820 2.531 1.00 0.00 N ATOM 395 CA ARG A 27 -0.098 -8.649 1.082 1.00 0.00 C ATOM 396 C ARG A 27 1.087 -9.111 0.226 1.00 0.00 C ATOM 397 O ARG A 27 1.845 -9.977 0.616 1.00 0.00 O ATOM 398 CB ARG A 27 -0.341 -7.151 0.903 1.00 0.00 C ATOM 399 CG ARG A 27 -1.665 -6.932 0.168 1.00 0.00 C ATOM 400 CD ARG A 27 -2.781 -7.690 0.893 1.00 0.00 C ATOM 401 NE ARG A 27 -3.371 -8.586 -0.140 1.00 0.00 N ATOM 402 CZ ARG A 27 -4.371 -9.365 0.168 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.241 -8.986 1.065 1.00 0.00 N ATOM 404 NH2 ARG A 27 -4.503 -10.522 -0.421 1.00 0.00 N ATOM 0 H ARG A 27 1.100 -8.419 2.835 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.960 -9.240 0.772 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.366 -6.657 1.875 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.478 -6.704 0.340 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.900 -5.868 0.128 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.584 -7.280 -0.862 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.388 -8.262 1.734 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.528 -7.005 1.294 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.993 -8.591 -1.088 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.139 -8.081 1.525 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.023 -9.595 1.306 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.824 -10.818 -1.123 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.285 -11.131 -0.180 1.00 0.00 H new ATOM 418 N SER A 28 1.249 -8.541 -0.937 1.00 0.00 N ATOM 419 CA SER A 28 2.383 -8.950 -1.817 1.00 0.00 C ATOM 420 C SER A 28 3.411 -7.819 -1.920 1.00 0.00 C ATOM 421 O SER A 28 4.348 -7.746 -1.151 1.00 0.00 O ATOM 422 CB SER A 28 1.747 -9.222 -3.179 1.00 0.00 C ATOM 423 OG SER A 28 1.210 -10.538 -3.193 1.00 0.00 O ATOM 0 H SER A 28 0.646 -7.811 -1.316 1.00 0.00 H new ATOM 0 HA SER A 28 2.911 -9.822 -1.431 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.961 -8.494 -3.378 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.490 -9.112 -3.969 1.00 0.00 H new ATOM 0 HG SER A 28 0.800 -10.715 -4.065 1.00 0.00 H new ATOM 429 N GLY A 29 3.241 -6.936 -2.866 1.00 0.00 N ATOM 430 CA GLY A 29 4.207 -5.811 -3.021 1.00 0.00 C ATOM 431 C GLY A 29 3.457 -4.554 -3.463 1.00 0.00 C ATOM 432 O GLY A 29 2.557 -4.611 -4.277 1.00 0.00 O ATOM 0 H GLY A 29 2.474 -6.945 -3.539 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.723 -5.627 -2.078 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.969 -6.070 -3.756 1.00 0.00 H new ATOM 436 N TYR A 30 3.819 -3.417 -2.933 1.00 0.00 N ATOM 437 CA TYR A 30 3.123 -2.157 -3.324 1.00 0.00 C ATOM 438 C TYR A 30 2.984 -2.077 -4.848 1.00 0.00 C ATOM 439 O TYR A 30 3.954 -2.170 -5.575 1.00 0.00 O ATOM 440 CB TYR A 30 4.020 -1.029 -2.794 1.00 0.00 C ATOM 441 CG TYR A 30 5.168 -0.787 -3.747 1.00 0.00 C ATOM 442 CD1 TYR A 30 6.115 -1.793 -3.975 1.00 0.00 C ATOM 443 CD2 TYR A 30 5.283 0.444 -4.405 1.00 0.00 C ATOM 444 CE1 TYR A 30 7.176 -1.569 -4.860 1.00 0.00 C ATOM 445 CE2 TYR A 30 6.345 0.668 -5.290 1.00 0.00 C ATOM 446 CZ TYR A 30 7.291 -0.338 -5.518 1.00 0.00 C ATOM 447 OH TYR A 30 8.337 -0.116 -6.390 1.00 0.00 O ATOM 0 H TYR A 30 4.566 -3.306 -2.247 1.00 0.00 H new ATOM 0 HA TYR A 30 2.114 -2.096 -2.917 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.437 -0.116 -2.675 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.404 -1.292 -1.809 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.027 -2.742 -3.468 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.553 1.220 -4.230 1.00 0.00 H new ATOM 0 HE1 TYR A 30 7.906 -2.345 -5.035 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.434 1.618 -5.797 1.00 0.00 H new ATOM 0 HH TYR A 30 8.267 0.788 -6.761 1.00 0.00 H new ATOM 457 N ALA A 31 1.788 -1.901 -5.339 1.00 0.00 N ATOM 458 CA ALA A 31 1.597 -1.812 -6.814 1.00 0.00 C ATOM 459 C ALA A 31 1.519 -0.354 -7.251 1.00 0.00 C ATOM 460 O ALA A 31 2.310 0.115 -8.044 1.00 0.00 O ATOM 461 CB ALA A 31 0.259 -2.494 -7.099 1.00 0.00 C ATOM 0 H ALA A 31 0.937 -1.815 -4.784 1.00 0.00 H new ATOM 0 HA ALA A 31 2.424 -2.279 -7.349 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.056 -2.464 -8.170 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.301 -3.531 -6.767 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.536 -1.974 -6.564 1.00 0.00 H new ATOM 467 N TYR A 32 0.549 0.357 -6.754 1.00 0.00 N ATOM 468 CA TYR A 32 0.390 1.778 -7.160 1.00 0.00 C ATOM 469 C TYR A 32 -0.788 2.408 -6.412 1.00 0.00 C ATOM 470 O TYR A 32 -1.801 1.776 -6.188 1.00 0.00 O ATOM 471 CB TYR A 32 0.095 1.714 -8.661 1.00 0.00 C ATOM 472 CG TYR A 32 -0.843 0.558 -8.943 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.222 0.720 -8.774 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.331 -0.677 -9.367 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.091 -0.346 -9.029 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.201 -1.743 -9.623 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.581 -1.577 -9.455 1.00 0.00 C ATOM 478 OH TYR A 32 -3.438 -2.630 -9.708 1.00 0.00 O ATOM 0 H TYR A 32 -0.141 0.016 -6.084 1.00 0.00 H new ATOM 0 HA TYR A 32 1.270 2.381 -6.935 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.354 2.650 -8.994 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.022 1.588 -9.220 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.617 1.670 -8.446 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.734 -0.805 -9.496 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.155 -0.219 -8.897 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.808 -2.694 -9.950 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.921 -3.411 -9.996 1.00 0.00 H new ATOM 488 N CYS A 33 -0.669 3.649 -6.031 1.00 0.00 N ATOM 489 CA CYS A 33 -1.791 4.310 -5.307 1.00 0.00 C ATOM 490 C CYS A 33 -2.794 4.879 -6.313 1.00 0.00 C ATOM 491 O CYS A 33 -2.503 5.811 -7.036 1.00 0.00 O ATOM 492 CB CYS A 33 -1.138 5.429 -4.498 1.00 0.00 C ATOM 493 SG CYS A 33 -1.051 4.939 -2.757 1.00 0.00 S ATOM 0 H CYS A 33 0.153 4.232 -6.189 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.340 3.620 -4.666 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.138 5.633 -4.880 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.713 6.350 -4.600 1.00 0.00 H new ATOM 498 N SER A 34 -3.971 4.319 -6.370 1.00 0.00 N ATOM 499 CA SER A 34 -4.989 4.822 -7.337 1.00 0.00 C ATOM 500 C SER A 34 -6.277 5.205 -6.602 1.00 0.00 C ATOM 501 O SER A 34 -6.530 4.763 -5.500 1.00 0.00 O ATOM 502 CB SER A 34 -5.243 3.652 -8.289 1.00 0.00 C ATOM 503 OG SER A 34 -6.628 3.598 -8.606 1.00 0.00 O ATOM 0 H SER A 34 -4.272 3.536 -5.790 1.00 0.00 H new ATOM 0 HA SER A 34 -4.650 5.713 -7.866 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.654 3.773 -9.198 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.927 2.717 -7.827 1.00 0.00 H new ATOM 0 HG SER A 34 -7.074 2.956 -8.015 1.00 0.00 H new ATOM 509 N GLY A 35 -7.095 6.022 -7.209 1.00 0.00 N ATOM 510 CA GLY A 35 -8.367 6.432 -6.549 1.00 0.00 C ATOM 511 C GLY A 35 -8.104 6.750 -5.076 1.00 0.00 C ATOM 512 O GLY A 35 -7.026 7.169 -4.704 1.00 0.00 O ATOM 0 H GLY A 35 -6.937 6.423 -8.133 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.783 7.305 -7.051 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.105 5.634 -6.633 1.00 0.00 H new ATOM 516 N GLY A 36 -9.083 6.555 -4.235 1.00 0.00 N ATOM 517 CA GLY A 36 -8.891 6.846 -2.787 1.00 0.00 C ATOM 518 C GLY A 36 -8.429 5.578 -2.066 1.00 0.00 C ATOM 519 O GLY A 36 -8.885 5.266 -0.984 1.00 0.00 O ATOM 0 H GLY A 36 -10.007 6.207 -4.489 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -8.153 7.638 -2.660 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -9.823 7.205 -2.351 1.00 0.00 H new ATOM 523 N GLY A 37 -7.524 4.845 -2.655 1.00 0.00 N ATOM 524 CA GLY A 37 -7.035 3.599 -2.002 1.00 0.00 C ATOM 525 C GLY A 37 -5.834 3.056 -2.778 1.00 0.00 C ATOM 526 O GLY A 37 -5.767 3.160 -3.986 1.00 0.00 O ATOM 0 H GLY A 37 -7.103 5.055 -3.560 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.752 3.803 -0.969 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.830 2.854 -1.973 1.00 0.00 H new ATOM 530 N MET A 38 -4.885 2.478 -2.096 1.00 0.00 N ATOM 531 CA MET A 38 -3.693 1.930 -2.803 1.00 0.00 C ATOM 532 C MET A 38 -3.966 0.496 -3.256 1.00 0.00 C ATOM 533 O MET A 38 -4.844 -0.170 -2.744 1.00 0.00 O ATOM 534 CB MET A 38 -2.564 1.961 -1.772 1.00 0.00 C ATOM 535 CG MET A 38 -1.298 1.362 -2.388 1.00 0.00 C ATOM 536 SD MET A 38 0.157 2.214 -1.729 1.00 0.00 S ATOM 537 CE MET A 38 1.374 0.945 -2.158 1.00 0.00 C ATOM 0 H MET A 38 -4.882 2.361 -1.083 1.00 0.00 H new ATOM 0 HA MET A 38 -3.442 2.505 -3.694 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.376 2.986 -1.452 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.852 1.398 -0.884 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.241 0.297 -2.164 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.328 1.458 -3.473 1.00 0.00 H new ATOM 0 HE1 MET A 38 2.154 0.917 -1.397 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.883 -0.027 -2.211 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.819 1.180 -3.125 1.00 0.00 H new ATOM 547 N TYR A 39 -3.224 0.015 -4.212 1.00 0.00 N ATOM 548 CA TYR A 39 -3.447 -1.376 -4.695 1.00 0.00 C ATOM 549 C TYR A 39 -2.145 -2.175 -4.625 1.00 0.00 C ATOM 550 O TYR A 39 -1.074 -1.659 -4.871 1.00 0.00 O ATOM 551 CB TYR A 39 -3.913 -1.224 -6.141 1.00 0.00 C ATOM 552 CG TYR A 39 -5.297 -0.623 -6.156 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.456 0.767 -6.101 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.420 -1.455 -6.217 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.740 1.325 -6.108 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.704 -0.897 -6.224 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.865 0.493 -6.170 1.00 0.00 C ATOM 558 OH TYR A 39 -9.130 1.042 -6.176 1.00 0.00 O ATOM 0 H TYR A 39 -2.474 0.523 -4.680 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.177 -1.912 -4.089 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.221 -0.588 -6.694 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.920 -2.194 -6.637 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.588 1.408 -6.053 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.297 -2.527 -6.259 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.863 2.397 -6.066 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.571 -1.539 -6.271 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.797 0.326 -6.223 1.00 0.00 H new ATOM 568 N CYS A 40 -2.232 -3.432 -4.288 1.00 0.00 N ATOM 569 CA CYS A 40 -0.996 -4.263 -4.198 1.00 0.00 C ATOM 570 C CYS A 40 -1.095 -5.469 -5.135 1.00 0.00 C ATOM 571 O CYS A 40 -2.017 -6.256 -5.054 1.00 0.00 O ATOM 572 CB CYS A 40 -0.930 -4.719 -2.740 1.00 0.00 C ATOM 573 SG CYS A 40 0.777 -4.602 -2.150 1.00 0.00 S ATOM 0 H CYS A 40 -3.101 -3.919 -4.072 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.105 -3.708 -4.492 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.582 -4.100 -2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.287 -5.745 -2.652 1.00 0.00 H new ATOM 578 N ASN A 41 -0.150 -5.620 -6.023 1.00 0.00 N ATOM 579 CA ASN A 41 -0.187 -6.775 -6.964 1.00 0.00 C ATOM 580 C ASN A 41 -0.431 -8.076 -6.195 1.00 0.00 C ATOM 581 O ASN A 41 -0.464 -8.024 -4.977 1.00 0.00 O ATOM 582 CB ASN A 41 1.191 -6.794 -7.624 1.00 0.00 C ATOM 583 CG ASN A 41 1.101 -7.501 -8.978 1.00 0.00 C ATOM 584 OD1 ASN A 41 0.360 -8.451 -9.132 1.00 0.00 O ATOM 585 ND2 ASN A 41 1.829 -7.074 -9.973 1.00 0.00 N ATOM 586 OXT ASN A 41 -0.579 -9.102 -6.838 1.00 0.00 O ATOM 0 H ASN A 41 0.646 -4.993 -6.137 1.00 0.00 H new ATOM 0 HA ASN A 41 -0.988 -6.684 -7.697 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.556 -5.776 -7.758 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.906 -7.307 -6.981 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.776 -7.538 -10.880 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.451 -6.276 -9.844 1.00 0.00 H new TER 593 ASN A 41