USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 355 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 MET CE :methyl 148:sc= -1.26 (180deg=-2.13!) USER MOD Single : A 23 MET CE :methyl 158:sc= -4.38! (180deg=-5.2!) USER MOD Single : A 26 CYS SG : rot 160:sc= -3.52 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -13:sc= 0.253 USER MOD Single : A 35 ASN : amide:sc= -3.5! C(o=-3.5!,f=-4.6!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl -136:sc=-0.00577 (180deg=-0.511) USER MOD Single : A 43 ASN : amide:sc= -0.0246 X(o=-0.025,f=0) USER MOD Single : A 46 MET CE :methyl -108:sc= -0.219 (180deg=-2.53!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -16.3! C(o=-16!,f=-17!) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -3.74 K(o=-3.7,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 3.972 12.579 1.966 1.00 0.00 N ATOM 67 CA LEU A 8 2.948 11.620 1.589 1.00 0.00 C ATOM 68 C LEU A 8 1.589 12.321 1.549 1.00 0.00 C ATOM 69 O LEU A 8 1.450 13.441 2.038 1.00 0.00 O ATOM 70 CB LEU A 8 2.985 10.403 2.516 1.00 0.00 C ATOM 71 CG LEU A 8 3.233 9.053 1.840 1.00 0.00 C ATOM 72 CD1 LEU A 8 4.666 8.960 1.310 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.895 7.897 2.784 1.00 0.00 C ATOM 0 HA LEU A 8 3.138 11.234 0.587 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.764 10.562 3.261 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.037 10.350 3.052 1.00 0.00 H new ATOM 0 HG LEU A 8 2.566 8.973 0.981 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.816 7.991 0.834 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.836 9.752 0.581 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.368 9.071 2.137 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.080 6.949 2.279 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.519 7.961 3.676 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.845 7.956 3.071 1.00 0.00 H new ATOM 85 N ASP A 9 0.620 11.633 0.963 1.00 0.00 N ATOM 86 CA ASP A 9 -0.723 12.176 0.853 1.00 0.00 C ATOM 87 C ASP A 9 -1.735 11.116 1.294 1.00 0.00 C ATOM 88 O ASP A 9 -1.862 10.072 0.656 1.00 0.00 O ATOM 89 CB ASP A 9 -1.044 12.564 -0.592 1.00 0.00 C ATOM 90 CG ASP A 9 -1.299 14.056 -0.819 1.00 0.00 C ATOM 91 OD1 ASP A 9 -0.486 14.855 -0.308 1.00 0.00 O ATOM 92 OD2 ASP A 9 -2.303 14.363 -1.499 1.00 0.00 O ATOM 0 H ASP A 9 0.739 10.704 0.559 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.781 13.062 1.486 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.217 12.251 -1.229 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.923 12.007 -0.915 1.00 0.00 H new ATOM 97 N GLU A 10 -2.428 11.421 2.381 1.00 0.00 N ATOM 98 CA GLU A 10 -3.424 10.508 2.914 1.00 0.00 C ATOM 99 C GLU A 10 -4.634 10.438 1.980 1.00 0.00 C ATOM 100 O GLU A 10 -5.197 9.365 1.767 1.00 0.00 O ATOM 101 CB GLU A 10 -3.845 10.919 4.326 1.00 0.00 C ATOM 102 CG GLU A 10 -4.621 12.237 4.305 1.00 0.00 C ATOM 103 CD GLU A 10 -5.117 12.603 5.706 1.00 0.00 C ATOM 104 OE1 GLU A 10 -4.300 13.164 6.468 1.00 0.00 O ATOM 105 OE2 GLU A 10 -6.301 12.315 5.982 1.00 0.00 O ATOM 0 H GLU A 10 -2.319 12.288 2.907 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.980 9.514 2.977 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.462 10.137 4.768 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.962 11.023 4.957 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.983 13.033 3.922 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.469 12.153 3.625 1.00 0.00 H new ATOM 112 N SER A 11 -4.999 11.595 1.448 1.00 0.00 N ATOM 113 CA SER A 11 -6.132 11.679 0.542 1.00 0.00 C ATOM 114 C SER A 11 -6.049 10.564 -0.503 1.00 0.00 C ATOM 115 O SER A 11 -7.072 10.019 -0.916 1.00 0.00 O ATOM 116 CB SER A 11 -6.189 13.045 -0.143 1.00 0.00 C ATOM 117 OG SER A 11 -6.967 13.982 0.598 1.00 0.00 O ATOM 0 H SER A 11 -4.530 12.483 1.627 1.00 0.00 H new ATOM 0 HA SER A 11 -7.046 11.556 1.124 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.177 13.431 -0.266 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.611 12.932 -1.142 1.00 0.00 H new ATOM 0 HG SER A 11 -6.978 14.842 0.129 1.00 0.00 H new ATOM 123 N VAL A 12 -4.823 10.258 -0.900 1.00 0.00 N ATOM 124 CA VAL A 12 -4.594 9.218 -1.889 1.00 0.00 C ATOM 125 C VAL A 12 -4.789 7.848 -1.236 1.00 0.00 C ATOM 126 O VAL A 12 -5.451 6.978 -1.799 1.00 0.00 O ATOM 127 CB VAL A 12 -3.209 9.389 -2.517 1.00 0.00 C ATOM 128 CG1 VAL A 12 -2.776 8.115 -3.245 1.00 0.00 C ATOM 129 CG2 VAL A 12 -3.179 10.595 -3.458 1.00 0.00 C ATOM 0 H VAL A 12 -3.977 10.712 -0.555 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.317 9.297 -2.701 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.497 9.574 -1.713 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.789 8.263 -3.682 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.739 7.287 -2.538 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.492 7.886 -4.035 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.184 10.694 -3.891 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.909 10.453 -4.255 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.423 11.499 -2.899 1.00 0.00 H new ATOM 139 N ILE A 13 -4.202 7.700 -0.058 1.00 0.00 N ATOM 140 CA ILE A 13 -4.303 6.451 0.677 1.00 0.00 C ATOM 141 C ILE A 13 -5.770 6.183 1.019 1.00 0.00 C ATOM 142 O ILE A 13 -6.312 5.136 0.667 1.00 0.00 O ATOM 143 CB ILE A 13 -3.381 6.471 1.897 1.00 0.00 C ATOM 144 CG1 ILE A 13 -1.942 6.799 1.492 1.00 0.00 C ATOM 145 CG2 ILE A 13 -3.472 5.157 2.675 1.00 0.00 C ATOM 146 CD1 ILE A 13 -1.114 7.225 2.706 1.00 0.00 C ATOM 0 H ILE A 13 -3.654 8.425 0.406 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.961 5.618 0.062 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.716 7.264 2.565 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.485 5.928 1.023 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.942 7.597 0.749 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.807 5.198 3.537 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.497 5.005 3.014 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.178 4.330 2.029 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.096 7.452 2.390 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.560 8.111 3.158 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.095 6.416 3.436 1.00 0.00 H new ATOM 158 N ILE A 14 -6.371 7.147 1.701 1.00 0.00 N ATOM 159 CA ILE A 14 -7.765 7.028 2.094 1.00 0.00 C ATOM 160 C ILE A 14 -8.558 6.384 0.956 1.00 0.00 C ATOM 161 O ILE A 14 -9.207 5.357 1.150 1.00 0.00 O ATOM 162 CB ILE A 14 -8.315 8.386 2.535 1.00 0.00 C ATOM 163 CG1 ILE A 14 -7.929 8.690 3.984 1.00 0.00 C ATOM 164 CG2 ILE A 14 -9.827 8.462 2.317 1.00 0.00 C ATOM 165 CD1 ILE A 14 -6.680 9.572 4.046 1.00 0.00 C ATOM 0 H ILE A 14 -5.918 8.014 1.991 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.862 6.374 2.961 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.861 9.157 1.912 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.757 9.190 4.487 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.747 7.758 4.519 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.192 9.437 2.639 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.050 8.322 1.259 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.318 7.681 2.898 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.428 9.773 5.087 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.848 9.059 3.563 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.873 10.513 3.532 1.00 0.00 H new ATOM 177 N GLN A 15 -8.480 7.013 -0.208 1.00 0.00 N ATOM 178 CA GLN A 15 -9.183 6.513 -1.377 1.00 0.00 C ATOM 179 C GLN A 15 -8.921 5.017 -1.555 1.00 0.00 C ATOM 180 O GLN A 15 -9.845 4.208 -1.483 1.00 0.00 O ATOM 181 CB GLN A 15 -8.784 7.293 -2.632 1.00 0.00 C ATOM 182 CG GLN A 15 -9.067 8.787 -2.462 1.00 0.00 C ATOM 183 CD GLN A 15 -10.215 9.234 -3.369 1.00 0.00 C ATOM 184 OE1 GLN A 15 -11.376 9.222 -2.994 1.00 0.00 O ATOM 185 NE2 GLN A 15 -9.828 9.627 -4.579 1.00 0.00 N ATOM 0 H GLN A 15 -7.941 7.864 -0.366 1.00 0.00 H new ATOM 0 HA GLN A 15 -10.252 6.658 -1.223 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.724 7.141 -2.837 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.334 6.911 -3.492 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.317 8.997 -1.422 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.170 9.360 -2.696 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.839 9.612 -4.828 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -10.520 9.943 -5.258 1.00 0.00 H new ATOM 194 N LEU A 16 -7.657 4.693 -1.784 1.00 0.00 N ATOM 195 CA LEU A 16 -7.261 3.307 -1.972 1.00 0.00 C ATOM 196 C LEU A 16 -7.921 2.442 -0.896 1.00 0.00 C ATOM 197 O LEU A 16 -8.518 1.411 -1.203 1.00 0.00 O ATOM 198 CB LEU A 16 -5.737 3.186 -2.010 1.00 0.00 C ATOM 199 CG LEU A 16 -5.025 4.010 -3.085 1.00 0.00 C ATOM 200 CD1 LEU A 16 -3.554 4.227 -2.724 1.00 0.00 C ATOM 201 CD2 LEU A 16 -5.188 3.371 -4.465 1.00 0.00 C ATOM 0 H LEU A 16 -6.893 5.366 -1.844 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.611 2.938 -2.936 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.345 3.479 -1.036 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.479 2.137 -2.154 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.495 4.993 -3.129 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.071 4.815 -3.504 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.487 4.758 -1.775 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.055 3.262 -2.636 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.672 3.977 -5.210 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.761 2.368 -4.454 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.247 3.312 -4.716 1.00 0.00 H new ATOM 213 N VAL A 17 -7.791 2.894 0.343 1.00 0.00 N ATOM 214 CA VAL A 17 -8.366 2.174 1.466 1.00 0.00 C ATOM 215 C VAL A 17 -9.879 2.057 1.269 1.00 0.00 C ATOM 216 O VAL A 17 -10.459 0.997 1.504 1.00 0.00 O ATOM 217 CB VAL A 17 -7.985 2.861 2.778 1.00 0.00 C ATOM 218 CG1 VAL A 17 -8.930 2.447 3.909 1.00 0.00 C ATOM 219 CG2 VAL A 17 -6.529 2.571 3.147 1.00 0.00 C ATOM 0 H VAL A 17 -7.296 3.750 0.593 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.965 1.162 1.517 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.086 3.937 2.634 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.637 2.950 4.831 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.951 2.728 3.651 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.876 1.368 4.052 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.284 3.072 4.084 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.390 1.496 3.263 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.873 2.939 2.358 1.00 0.00 H new ATOM 229 N GLU A 18 -10.475 3.160 0.842 1.00 0.00 N ATOM 230 CA GLU A 18 -11.910 3.194 0.611 1.00 0.00 C ATOM 231 C GLU A 18 -12.313 2.106 -0.386 1.00 0.00 C ATOM 232 O GLU A 18 -13.355 1.471 -0.230 1.00 0.00 O ATOM 233 CB GLU A 18 -12.354 4.575 0.126 1.00 0.00 C ATOM 234 CG GLU A 18 -13.407 5.173 1.062 1.00 0.00 C ATOM 235 CD GLU A 18 -14.585 4.214 1.246 1.00 0.00 C ATOM 236 OE1 GLU A 18 -15.055 3.689 0.213 1.00 0.00 O ATOM 237 OE2 GLU A 18 -14.988 4.028 2.414 1.00 0.00 O ATOM 0 H GLU A 18 -9.991 4.037 0.650 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.416 2.998 1.556 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.492 5.240 0.071 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.761 4.497 -0.882 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.956 5.391 2.030 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -13.764 6.120 0.656 1.00 0.00 H new ATOM 244 N MET A 19 -11.467 1.925 -1.390 1.00 0.00 N ATOM 245 CA MET A 19 -11.722 0.925 -2.413 1.00 0.00 C ATOM 246 C MET A 19 -11.729 -0.483 -1.814 1.00 0.00 C ATOM 247 O MET A 19 -12.247 -1.418 -2.422 1.00 0.00 O ATOM 248 CB MET A 19 -10.644 1.015 -3.495 1.00 0.00 C ATOM 249 CG MET A 19 -11.088 1.933 -4.636 1.00 0.00 C ATOM 250 SD MET A 19 -10.186 1.538 -6.124 1.00 0.00 S ATOM 251 CE MET A 19 -8.578 2.184 -5.693 1.00 0.00 C ATOM 0 H MET A 19 -10.604 2.454 -1.517 1.00 0.00 H new ATOM 0 HA MET A 19 -12.702 1.119 -2.848 1.00 0.00 H new ATOM 0 HB2 MET A 19 -9.718 1.391 -3.060 1.00 0.00 H new ATOM 0 HB3 MET A 19 -10.432 0.020 -3.886 1.00 0.00 H new ATOM 0 HG2 MET A 19 -12.158 1.820 -4.809 1.00 0.00 H new ATOM 0 HG3 MET A 19 -10.917 2.974 -4.363 1.00 0.00 H new ATOM 0 HE1 MET A 19 -7.804 1.581 -6.169 1.00 0.00 H new ATOM 0 HE2 MET A 19 -8.497 3.216 -6.036 1.00 0.00 H new ATOM 0 HE3 MET A 19 -8.450 2.150 -4.611 1.00 0.00 H new ATOM 261 N GLY A 20 -11.146 -0.589 -0.628 1.00 0.00 N ATOM 262 CA GLY A 20 -11.079 -1.867 0.060 1.00 0.00 C ATOM 263 C GLY A 20 -9.655 -2.428 0.036 1.00 0.00 C ATOM 264 O GLY A 20 -9.430 -3.541 -0.436 1.00 0.00 O ATOM 0 H GLY A 20 -10.716 0.189 -0.127 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.409 -1.746 1.092 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.761 -2.575 -0.412 1.00 0.00 H new ATOM 268 N PHE A 21 -8.731 -1.631 0.552 1.00 0.00 N ATOM 269 CA PHE A 21 -7.335 -2.033 0.596 1.00 0.00 C ATOM 270 C PHE A 21 -6.717 -1.717 1.959 1.00 0.00 C ATOM 271 O PHE A 21 -7.228 -0.876 2.698 1.00 0.00 O ATOM 272 CB PHE A 21 -6.604 -1.230 -0.481 1.00 0.00 C ATOM 273 CG PHE A 21 -6.962 -1.638 -1.912 1.00 0.00 C ATOM 274 CD1 PHE A 21 -7.089 -2.954 -2.232 1.00 0.00 C ATOM 275 CD2 PHE A 21 -7.153 -0.685 -2.863 1.00 0.00 C ATOM 276 CE1 PHE A 21 -7.421 -3.333 -3.560 1.00 0.00 C ATOM 277 CE2 PHE A 21 -7.485 -1.064 -4.191 1.00 0.00 C ATOM 278 CZ PHE A 21 -7.612 -2.380 -4.511 1.00 0.00 C ATOM 0 H PHE A 21 -8.922 -0.709 0.943 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.251 -3.107 0.429 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.831 -0.172 -0.348 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.529 -1.345 -0.339 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.937 -3.711 -1.476 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.052 0.360 -2.609 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.522 -4.378 -3.814 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.637 -0.307 -4.947 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.865 -2.668 -5.521 1.00 0.00 H new ATOM 288 N PRO A 22 -5.595 -2.425 2.260 1.00 0.00 N ATOM 289 CA PRO A 22 -4.901 -2.229 3.521 1.00 0.00 C ATOM 290 C PRO A 22 -4.113 -0.917 3.514 1.00 0.00 C ATOM 291 O PRO A 22 -3.464 -0.584 2.524 1.00 0.00 O ATOM 292 CB PRO A 22 -4.015 -3.454 3.678 1.00 0.00 C ATOM 293 CG PRO A 22 -3.895 -4.061 2.290 1.00 0.00 C ATOM 294 CD PRO A 22 -4.961 -3.428 1.410 1.00 0.00 C ATOM 0 HA PRO A 22 -5.583 -2.137 4.367 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.036 -3.180 4.071 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.452 -4.165 4.379 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.902 -3.879 1.878 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.028 -5.142 2.333 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.523 -2.974 0.521 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.682 -4.169 1.066 1.00 0.00 H new ATOM 302 N MET A 23 -4.195 -0.209 4.631 1.00 0.00 N ATOM 303 CA MET A 23 -3.497 1.058 4.766 1.00 0.00 C ATOM 304 C MET A 23 -2.014 0.907 4.421 1.00 0.00 C ATOM 305 O MET A 23 -1.535 1.500 3.455 1.00 0.00 O ATOM 306 CB MET A 23 -3.637 1.568 6.202 1.00 0.00 C ATOM 307 CG MET A 23 -5.110 1.678 6.603 1.00 0.00 C ATOM 308 SD MET A 23 -5.398 3.221 7.451 1.00 0.00 S ATOM 309 CE MET A 23 -6.506 4.009 6.295 1.00 0.00 C ATOM 0 H MET A 23 -4.734 -0.489 5.451 1.00 0.00 H new ATOM 0 HA MET A 23 -3.942 1.771 4.072 1.00 0.00 H new ATOM 0 HB2 MET A 23 -3.120 0.893 6.884 1.00 0.00 H new ATOM 0 HB3 MET A 23 -3.157 2.542 6.294 1.00 0.00 H new ATOM 0 HG2 MET A 23 -5.742 1.617 5.717 1.00 0.00 H new ATOM 0 HG3 MET A 23 -5.383 0.843 7.248 1.00 0.00 H new ATOM 0 HE1 MET A 23 -7.084 4.776 6.810 1.00 0.00 H new ATOM 0 HE2 MET A 23 -5.928 4.468 5.493 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.183 3.265 5.875 1.00 0.00 H new ATOM 319 N ASP A 24 -1.329 0.111 5.228 1.00 0.00 N ATOM 320 CA ASP A 24 0.089 -0.125 5.020 1.00 0.00 C ATOM 321 C ASP A 24 0.363 -0.270 3.522 1.00 0.00 C ATOM 322 O ASP A 24 1.045 0.564 2.928 1.00 0.00 O ATOM 323 CB ASP A 24 0.540 -1.414 5.710 1.00 0.00 C ATOM 324 CG ASP A 24 0.958 -1.252 7.173 1.00 0.00 C ATOM 325 OD1 ASP A 24 1.029 -0.086 7.617 1.00 0.00 O ATOM 326 OD2 ASP A 24 1.196 -2.298 7.814 1.00 0.00 O ATOM 0 H ASP A 24 -1.730 -0.379 6.028 1.00 0.00 H new ATOM 0 HA ASP A 24 0.636 0.719 5.440 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.272 -2.139 5.658 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.378 -1.833 5.153 1.00 0.00 H new ATOM 331 N ALA A 25 -0.182 -1.335 2.954 1.00 0.00 N ATOM 332 CA ALA A 25 -0.005 -1.601 1.536 1.00 0.00 C ATOM 333 C ALA A 25 -0.239 -0.311 0.747 1.00 0.00 C ATOM 334 O ALA A 25 0.561 0.047 -0.116 1.00 0.00 O ATOM 335 CB ALA A 25 -0.947 -2.726 1.106 1.00 0.00 C ATOM 0 H ALA A 25 -0.747 -2.025 3.450 1.00 0.00 H new ATOM 0 HA ALA A 25 1.013 -1.933 1.332 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.814 -2.925 0.043 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.721 -3.628 1.675 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.979 -2.428 1.293 1.00 0.00 H new ATOM 341 N CYS A 26 -1.339 0.353 1.072 1.00 0.00 N ATOM 342 CA CYS A 26 -1.688 1.595 0.405 1.00 0.00 C ATOM 343 C CYS A 26 -0.538 2.585 0.599 1.00 0.00 C ATOM 344 O CYS A 26 -0.152 3.285 -0.336 1.00 0.00 O ATOM 345 CB CYS A 26 -3.017 2.157 0.914 1.00 0.00 C ATOM 346 SG CYS A 26 -4.413 1.314 0.084 1.00 0.00 S ATOM 0 H CYS A 26 -2.000 0.054 1.789 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.831 1.410 -0.660 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.089 2.021 1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.064 3.229 0.724 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.494 1.467 0.790 1.00 0.00 H new ATOM 352 N ARG A 27 -0.021 2.610 1.819 1.00 0.00 N ATOM 353 CA ARG A 27 1.077 3.503 2.148 1.00 0.00 C ATOM 354 C ARG A 27 2.332 3.110 1.366 1.00 0.00 C ATOM 355 O ARG A 27 3.114 3.971 0.966 1.00 0.00 O ATOM 356 CB ARG A 27 1.386 3.467 3.646 1.00 0.00 C ATOM 357 CG ARG A 27 0.605 4.550 4.393 1.00 0.00 C ATOM 358 CD ARG A 27 0.502 4.222 5.884 1.00 0.00 C ATOM 359 NE ARG A 27 1.487 5.022 6.646 1.00 0.00 N ATOM 360 CZ ARG A 27 2.780 4.696 6.775 1.00 0.00 C ATOM 361 NH1 ARG A 27 3.253 3.586 6.194 1.00 0.00 N ATOM 362 NH2 ARG A 27 3.601 5.482 7.487 1.00 0.00 N ATOM 0 H ARG A 27 -0.342 2.026 2.591 1.00 0.00 H new ATOM 0 HA ARG A 27 0.776 4.514 1.875 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.132 2.487 4.050 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.455 3.610 3.804 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.097 5.514 4.262 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.394 4.642 3.967 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.506 4.432 6.243 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.682 3.159 6.045 1.00 0.00 H new ATOM 0 HE ARG A 27 1.161 5.875 7.101 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.629 2.988 5.653 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.238 3.339 6.293 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.241 6.327 7.930 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.586 5.234 7.586 1.00 0.00 H new ATOM 376 N LYS A 28 2.486 1.808 1.171 1.00 0.00 N ATOM 377 CA LYS A 28 3.633 1.291 0.444 1.00 0.00 C ATOM 378 C LYS A 28 3.636 1.868 -0.973 1.00 0.00 C ATOM 379 O LYS A 28 4.625 2.458 -1.404 1.00 0.00 O ATOM 380 CB LYS A 28 3.647 -0.239 0.485 1.00 0.00 C ATOM 381 CG LYS A 28 4.166 -0.746 1.832 1.00 0.00 C ATOM 382 CD LYS A 28 4.635 -2.199 1.727 1.00 0.00 C ATOM 383 CE LYS A 28 3.583 -3.067 1.035 1.00 0.00 C ATOM 384 NZ LYS A 28 4.141 -4.398 0.710 1.00 0.00 N ATOM 0 H LYS A 28 1.836 1.096 1.504 1.00 0.00 H new ATOM 0 HA LYS A 28 4.561 1.609 0.920 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.641 -0.620 0.312 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.276 -0.622 -0.319 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.991 -0.117 2.168 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.379 -0.667 2.582 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.571 -2.243 1.170 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.838 -2.592 2.723 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.713 -3.179 1.682 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.241 -2.577 0.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.413 -4.974 0.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.957 -4.287 0.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.445 -4.870 1.585 1.00 0.00 H new ATOM 398 N ALA A 29 2.518 1.678 -1.657 1.00 0.00 N ATOM 399 CA ALA A 29 2.379 2.172 -3.017 1.00 0.00 C ATOM 400 C ALA A 29 2.747 3.657 -3.055 1.00 0.00 C ATOM 401 O ALA A 29 3.760 4.035 -3.641 1.00 0.00 O ATOM 402 CB ALA A 29 0.956 1.911 -3.513 1.00 0.00 C ATOM 0 H ALA A 29 1.699 1.189 -1.295 1.00 0.00 H new ATOM 0 HA ALA A 29 3.059 1.646 -3.688 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.852 2.282 -4.533 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.755 0.840 -3.494 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.245 2.425 -2.866 1.00 0.00 H new ATOM 408 N VAL A 30 1.902 4.459 -2.422 1.00 0.00 N ATOM 409 CA VAL A 30 2.126 5.894 -2.376 1.00 0.00 C ATOM 410 C VAL A 30 3.616 6.167 -2.168 1.00 0.00 C ATOM 411 O VAL A 30 4.241 6.865 -2.965 1.00 0.00 O ATOM 412 CB VAL A 30 1.245 6.526 -1.296 1.00 0.00 C ATOM 413 CG1 VAL A 30 1.593 8.003 -1.100 1.00 0.00 C ATOM 414 CG2 VAL A 30 -0.239 6.352 -1.627 1.00 0.00 C ATOM 0 H VAL A 30 1.062 4.142 -1.937 1.00 0.00 H new ATOM 0 HA VAL A 30 1.841 6.356 -3.321 1.00 0.00 H new ATOM 0 HB VAL A 30 1.442 6.008 -0.358 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.953 8.428 -0.327 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.636 8.094 -0.797 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.438 8.540 -2.036 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.843 6.810 -0.844 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.458 6.832 -2.581 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.475 5.290 -1.693 1.00 0.00 H new ATOM 424 N TYR A 31 4.144 5.603 -1.091 1.00 0.00 N ATOM 425 CA TYR A 31 5.550 5.778 -0.767 1.00 0.00 C ATOM 426 C TYR A 31 6.435 5.432 -1.966 1.00 0.00 C ATOM 427 O TYR A 31 7.107 6.303 -2.518 1.00 0.00 O ATOM 428 CB TYR A 31 5.846 4.797 0.369 1.00 0.00 C ATOM 429 CG TYR A 31 7.289 4.848 0.875 1.00 0.00 C ATOM 430 CD1 TYR A 31 7.788 6.013 1.421 1.00 0.00 C ATOM 431 CD2 TYR A 31 8.091 3.729 0.785 1.00 0.00 C ATOM 432 CE1 TYR A 31 9.146 6.061 1.896 1.00 0.00 C ATOM 433 CE2 TYR A 31 9.449 3.776 1.261 1.00 0.00 C ATOM 434 CZ TYR A 31 9.910 4.940 1.793 1.00 0.00 C ATOM 435 OH TYR A 31 11.193 4.985 2.243 1.00 0.00 O ATOM 0 H TYR A 31 3.623 5.025 -0.432 1.00 0.00 H new ATOM 0 HA TYR A 31 5.755 6.812 -0.490 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.173 5.006 1.200 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.627 3.785 0.028 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.160 6.889 1.492 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.700 2.818 0.357 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.549 6.967 2.325 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.087 2.907 1.197 1.00 0.00 H new ATOM 0 HH TYR A 31 11.618 4.113 2.107 1.00 0.00 H new ATOM 445 N TYR A 32 6.408 4.160 -2.335 1.00 0.00 N ATOM 446 CA TYR A 32 7.200 3.688 -3.458 1.00 0.00 C ATOM 447 C TYR A 32 6.991 4.576 -4.687 1.00 0.00 C ATOM 448 O TYR A 32 7.916 4.784 -5.471 1.00 0.00 O ATOM 449 CB TYR A 32 6.692 2.279 -3.770 1.00 0.00 C ATOM 450 CG TYR A 32 7.123 1.223 -2.750 1.00 0.00 C ATOM 451 CD1 TYR A 32 8.411 1.226 -2.256 1.00 0.00 C ATOM 452 CD2 TYR A 32 6.223 0.267 -2.325 1.00 0.00 C ATOM 453 CE1 TYR A 32 8.817 0.231 -1.297 1.00 0.00 C ATOM 454 CE2 TYR A 32 6.628 -0.727 -1.365 1.00 0.00 C ATOM 455 CZ TYR A 32 7.905 -0.696 -0.899 1.00 0.00 C ATOM 456 OH TYR A 32 8.288 -1.635 0.008 1.00 0.00 O ATOM 0 H TYR A 32 5.849 3.441 -1.876 1.00 0.00 H new ATOM 0 HA TYR A 32 8.262 3.705 -3.213 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.603 2.299 -3.819 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.051 1.985 -4.756 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.115 1.975 -2.588 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.215 0.264 -2.712 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.823 0.221 -0.903 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.933 -1.480 -1.023 1.00 0.00 H new ATOM 0 HH TYR A 32 7.534 -2.231 0.201 1.00 0.00 H new ATOM 466 N THR A 33 5.771 5.076 -4.816 1.00 0.00 N ATOM 467 CA THR A 33 5.429 5.936 -5.935 1.00 0.00 C ATOM 468 C THR A 33 5.643 7.405 -5.564 1.00 0.00 C ATOM 469 O THR A 33 5.026 8.294 -6.150 1.00 0.00 O ATOM 470 CB THR A 33 3.993 5.619 -6.355 1.00 0.00 C ATOM 471 OG1 THR A 33 3.198 6.128 -5.287 1.00 0.00 O ATOM 472 CG2 THR A 33 3.701 4.117 -6.353 1.00 0.00 C ATOM 0 H THR A 33 5.007 4.902 -4.163 1.00 0.00 H new ATOM 0 HA THR A 33 6.081 5.750 -6.789 1.00 0.00 H new ATOM 0 HB THR A 33 3.808 6.024 -7.350 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.774 6.339 -4.522 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.669 3.947 -6.658 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.373 3.615 -7.049 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.853 3.718 -5.350 1.00 0.00 H new ATOM 480 N GLY A 34 6.519 7.615 -4.592 1.00 0.00 N ATOM 481 CA GLY A 34 6.821 8.961 -4.136 1.00 0.00 C ATOM 482 C GLY A 34 5.566 9.835 -4.135 1.00 0.00 C ATOM 483 O GLY A 34 5.621 11.007 -4.504 1.00 0.00 O ATOM 0 H GLY A 34 7.029 6.876 -4.108 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.242 8.922 -3.131 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.578 9.406 -4.782 1.00 0.00 H new ATOM 487 N ASN A 35 4.463 9.231 -3.716 1.00 0.00 N ATOM 488 CA ASN A 35 3.196 9.940 -3.663 1.00 0.00 C ATOM 489 C ASN A 35 3.018 10.755 -4.945 1.00 0.00 C ATOM 490 O ASN A 35 2.832 11.970 -4.891 1.00 0.00 O ATOM 491 CB ASN A 35 3.156 10.907 -2.478 1.00 0.00 C ATOM 492 CG ASN A 35 1.870 11.736 -2.490 1.00 0.00 C ATOM 493 OD1 ASN A 35 0.858 11.352 -3.055 1.00 0.00 O ATOM 494 ND2 ASN A 35 1.964 12.891 -1.838 1.00 0.00 N ATOM 0 H ASN A 35 4.421 8.259 -3.410 1.00 0.00 H new ATOM 0 HA ASN A 35 2.401 9.202 -3.554 1.00 0.00 H new ATOM 0 HB2 ASN A 35 3.224 10.347 -1.545 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.021 11.570 -2.516 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.159 13.516 -1.789 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.841 13.152 -1.387 1.00 0.00 H new ATOM 501 N SER A 36 3.080 10.054 -6.067 1.00 0.00 N ATOM 502 CA SER A 36 2.928 10.698 -7.361 1.00 0.00 C ATOM 503 C SER A 36 1.469 11.106 -7.574 1.00 0.00 C ATOM 504 O SER A 36 1.189 12.235 -7.974 1.00 0.00 O ATOM 505 CB SER A 36 3.393 9.778 -8.492 1.00 0.00 C ATOM 506 OG SER A 36 4.339 10.417 -9.345 1.00 0.00 O ATOM 0 H SER A 36 3.233 9.046 -6.107 1.00 0.00 H new ATOM 0 HA SER A 36 3.554 11.590 -7.375 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.838 8.878 -8.068 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.531 9.461 -9.079 1.00 0.00 H new ATOM 0 HG SER A 36 4.613 9.797 -10.053 1.00 0.00 H new ATOM 512 N GLY A 37 0.579 10.165 -7.298 1.00 0.00 N ATOM 513 CA GLY A 37 -0.845 10.412 -7.455 1.00 0.00 C ATOM 514 C GLY A 37 -1.655 9.144 -7.177 1.00 0.00 C ATOM 515 O GLY A 37 -1.118 8.038 -7.217 1.00 0.00 O ATOM 0 H GLY A 37 0.816 9.230 -6.967 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.158 11.204 -6.775 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.048 10.763 -8.467 1.00 0.00 H new ATOM 519 N ALA A 38 -2.935 9.347 -6.901 1.00 0.00 N ATOM 520 CA ALA A 38 -3.825 8.234 -6.616 1.00 0.00 C ATOM 521 C ALA A 38 -3.774 7.237 -7.775 1.00 0.00 C ATOM 522 O ALA A 38 -3.520 6.052 -7.568 1.00 0.00 O ATOM 523 CB ALA A 38 -5.238 8.763 -6.363 1.00 0.00 C ATOM 0 H ALA A 38 -3.377 10.266 -6.869 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.508 7.709 -5.715 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.906 7.929 -6.149 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.225 9.444 -5.512 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.592 9.294 -7.247 1.00 0.00 H new ATOM 529 N GLU A 39 -4.021 7.754 -8.970 1.00 0.00 N ATOM 530 CA GLU A 39 -4.006 6.924 -10.162 1.00 0.00 C ATOM 531 C GLU A 39 -2.663 6.203 -10.291 1.00 0.00 C ATOM 532 O GLU A 39 -2.615 4.975 -10.330 1.00 0.00 O ATOM 533 CB GLU A 39 -4.305 7.754 -11.412 1.00 0.00 C ATOM 534 CG GLU A 39 -5.734 7.512 -11.903 1.00 0.00 C ATOM 535 CD GLU A 39 -5.737 6.736 -13.222 1.00 0.00 C ATOM 536 OE1 GLU A 39 -5.685 5.489 -13.146 1.00 0.00 O ATOM 537 OE2 GLU A 39 -5.790 7.406 -14.275 1.00 0.00 O ATOM 0 H GLU A 39 -4.233 8.738 -9.138 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.791 6.174 -10.068 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.167 8.812 -11.191 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.598 7.498 -12.201 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -6.292 6.957 -11.149 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.243 8.467 -12.037 1.00 0.00 H new ATOM 544 N ALA A 40 -1.605 6.998 -10.353 1.00 0.00 N ATOM 545 CA ALA A 40 -0.264 6.451 -10.476 1.00 0.00 C ATOM 546 C ALA A 40 -0.052 5.384 -9.400 1.00 0.00 C ATOM 547 O ALA A 40 0.146 4.211 -9.715 1.00 0.00 O ATOM 548 CB ALA A 40 0.760 7.584 -10.383 1.00 0.00 C ATOM 0 H ALA A 40 -1.649 8.017 -10.320 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.133 5.971 -11.446 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.766 7.174 -10.475 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.585 8.300 -11.186 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.660 8.087 -9.421 1.00 0.00 H new ATOM 554 N ALA A 41 -0.101 5.828 -8.153 1.00 0.00 N ATOM 555 CA ALA A 41 0.083 4.926 -7.029 1.00 0.00 C ATOM 556 C ALA A 41 -0.740 3.657 -7.260 1.00 0.00 C ATOM 557 O ALA A 41 -0.212 2.549 -7.187 1.00 0.00 O ATOM 558 CB ALA A 41 -0.300 5.642 -5.732 1.00 0.00 C ATOM 0 H ALA A 41 -0.266 6.801 -7.896 1.00 0.00 H new ATOM 0 HA ALA A 41 1.128 4.630 -6.941 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.162 4.965 -4.889 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.333 6.520 -5.600 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.344 5.952 -5.782 1.00 0.00 H new ATOM 564 N MET A 42 -2.021 3.862 -7.533 1.00 0.00 N ATOM 565 CA MET A 42 -2.922 2.748 -7.774 1.00 0.00 C ATOM 566 C MET A 42 -2.235 1.656 -8.596 1.00 0.00 C ATOM 567 O MET A 42 -2.191 0.498 -8.183 1.00 0.00 O ATOM 568 CB MET A 42 -4.161 3.246 -8.520 1.00 0.00 C ATOM 569 CG MET A 42 -5.419 3.082 -7.665 1.00 0.00 C ATOM 570 SD MET A 42 -6.823 2.724 -8.707 1.00 0.00 S ATOM 571 CE MET A 42 -7.170 4.360 -9.332 1.00 0.00 C ATOM 0 H MET A 42 -2.456 4.783 -7.592 1.00 0.00 H new ATOM 0 HA MET A 42 -3.212 2.324 -6.812 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.032 4.295 -8.786 1.00 0.00 H new ATOM 0 HB3 MET A 42 -4.276 2.692 -9.452 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.276 2.277 -6.944 1.00 0.00 H new ATOM 0 HG3 MET A 42 -5.602 3.992 -7.094 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.244 4.541 -9.301 1.00 0.00 H new ATOM 0 HE2 MET A 42 -6.659 5.101 -8.716 1.00 0.00 H new ATOM 0 HE3 MET A 42 -6.818 4.439 -10.361 1.00 0.00 H new ATOM 581 N ASN A 43 -1.717 2.062 -9.746 1.00 0.00 N ATOM 582 CA ASN A 43 -1.035 1.133 -10.630 1.00 0.00 C ATOM 583 C ASN A 43 -0.155 0.197 -9.798 1.00 0.00 C ATOM 584 O ASN A 43 -0.291 -1.023 -9.879 1.00 0.00 O ATOM 585 CB ASN A 43 -0.133 1.874 -11.619 1.00 0.00 C ATOM 586 CG ASN A 43 -0.331 1.348 -13.042 1.00 0.00 C ATOM 587 OD1 ASN A 43 -0.200 0.168 -13.319 1.00 0.00 O ATOM 588 ND2 ASN A 43 -0.653 2.289 -13.926 1.00 0.00 N ATOM 0 H ASN A 43 -1.756 3.023 -10.086 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.792 0.575 -11.181 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.353 2.941 -11.588 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.910 1.755 -11.325 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.806 2.040 -14.903 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.747 3.260 -13.626 1.00 0.00 H new ATOM 595 N TRP A 44 0.726 0.803 -9.017 1.00 0.00 N ATOM 596 CA TRP A 44 1.628 0.039 -8.171 1.00 0.00 C ATOM 597 C TRP A 44 0.794 -0.980 -7.393 1.00 0.00 C ATOM 598 O TRP A 44 1.177 -2.144 -7.280 1.00 0.00 O ATOM 599 CB TRP A 44 2.443 0.963 -7.264 1.00 0.00 C ATOM 600 CG TRP A 44 3.404 0.227 -6.328 1.00 0.00 C ATOM 601 CD1 TRP A 44 4.733 0.102 -6.442 1.00 0.00 C ATOM 602 CD2 TRP A 44 3.053 -0.487 -5.124 1.00 0.00 C ATOM 603 NE1 TRP A 44 5.263 -0.636 -5.404 1.00 0.00 N ATOM 604 CE2 TRP A 44 4.209 -1.006 -4.576 1.00 0.00 C ATOM 605 CE3 TRP A 44 1.801 -0.687 -4.517 1.00 0.00 C ATOM 606 CZ2 TRP A 44 4.227 -1.758 -3.396 1.00 0.00 C ATOM 607 CZ3 TRP A 44 1.836 -1.442 -3.338 1.00 0.00 C ATOM 608 CH2 TRP A 44 2.991 -1.971 -2.774 1.00 0.00 C ATOM 0 H TRP A 44 0.835 1.815 -8.952 1.00 0.00 H new ATOM 0 HA TRP A 44 2.361 -0.498 -8.773 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.014 1.653 -7.885 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.758 1.564 -6.666 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.316 0.526 -7.246 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.247 -0.868 -5.269 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.884 -0.290 -4.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.145 -2.153 -2.987 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.900 -1.626 -2.832 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.935 -2.544 -1.860 1.00 0.00 H new ATOM 619 N VAL A 45 -0.330 -0.507 -6.875 1.00 0.00 N ATOM 620 CA VAL A 45 -1.220 -1.363 -6.110 1.00 0.00 C ATOM 621 C VAL A 45 -1.793 -2.445 -7.027 1.00 0.00 C ATOM 622 O VAL A 45 -1.791 -3.625 -6.678 1.00 0.00 O ATOM 623 CB VAL A 45 -2.302 -0.520 -5.432 1.00 0.00 C ATOM 624 CG1 VAL A 45 -3.188 -1.385 -4.533 1.00 0.00 C ATOM 625 CG2 VAL A 45 -1.683 0.636 -4.643 1.00 0.00 C ATOM 0 H VAL A 45 -0.645 0.459 -6.970 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.673 -1.868 -5.314 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.932 -0.093 -6.212 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.949 -0.761 -4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.671 -2.157 -5.132 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.576 -1.854 -3.762 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.474 1.219 -4.171 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.018 0.238 -3.876 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.115 1.275 -5.319 1.00 0.00 H new ATOM 635 N MET A 46 -2.270 -2.005 -8.182 1.00 0.00 N ATOM 636 CA MET A 46 -2.844 -2.922 -9.152 1.00 0.00 C ATOM 637 C MET A 46 -1.848 -4.022 -9.525 1.00 0.00 C ATOM 638 O MET A 46 -2.244 -5.101 -9.963 1.00 0.00 O ATOM 639 CB MET A 46 -3.245 -2.149 -10.410 1.00 0.00 C ATOM 640 CG MET A 46 -4.256 -1.049 -10.079 1.00 0.00 C ATOM 641 SD MET A 46 -5.659 -1.747 -9.224 1.00 0.00 S ATOM 642 CE MET A 46 -5.829 -0.569 -7.894 1.00 0.00 C ATOM 0 H MET A 46 -2.271 -1.026 -8.468 1.00 0.00 H new ATOM 0 HA MET A 46 -3.722 -3.389 -8.706 1.00 0.00 H new ATOM 0 HB2 MET A 46 -2.360 -1.708 -10.868 1.00 0.00 H new ATOM 0 HB3 MET A 46 -3.674 -2.834 -11.141 1.00 0.00 H new ATOM 0 HG2 MET A 46 -3.785 -0.285 -9.460 1.00 0.00 H new ATOM 0 HG3 MET A 46 -4.585 -0.558 -10.995 1.00 0.00 H new ATOM 0 HE1 MET A 46 -5.509 -1.028 -6.959 1.00 0.00 H new ATOM 0 HE2 MET A 46 -5.210 0.304 -8.100 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.872 -0.263 -7.810 1.00 0.00 H new ATOM 652 N SER A 47 -0.574 -3.710 -9.337 1.00 0.00 N ATOM 653 CA SER A 47 0.482 -4.659 -9.647 1.00 0.00 C ATOM 654 C SER A 47 0.805 -5.504 -8.414 1.00 0.00 C ATOM 655 O SER A 47 1.079 -6.698 -8.529 1.00 0.00 O ATOM 656 CB SER A 47 1.739 -3.941 -10.143 1.00 0.00 C ATOM 657 OG SER A 47 1.937 -4.117 -11.543 1.00 0.00 O ATOM 0 H SER A 47 -0.249 -2.814 -8.974 1.00 0.00 H new ATOM 0 HA SER A 47 0.131 -5.313 -10.445 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.661 -2.877 -9.919 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.608 -4.318 -9.604 1.00 0.00 H new ATOM 0 HG SER A 47 2.748 -3.642 -11.821 1.00 0.00 H new ATOM 663 N HIS A 48 0.763 -4.852 -7.261 1.00 0.00 N ATOM 664 CA HIS A 48 1.048 -5.529 -6.007 1.00 0.00 C ATOM 665 C HIS A 48 -0.146 -6.400 -5.611 1.00 0.00 C ATOM 666 O HIS A 48 -0.008 -7.611 -5.447 1.00 0.00 O ATOM 667 CB HIS A 48 1.433 -4.522 -4.922 1.00 0.00 C ATOM 668 CG HIS A 48 2.914 -4.232 -4.851 1.00 0.00 C ATOM 669 ND1 HIS A 48 3.719 -4.693 -3.824 1.00 0.00 N ATOM 670 CD2 HIS A 48 3.724 -3.525 -5.689 1.00 0.00 C ATOM 671 CE1 HIS A 48 4.957 -4.275 -4.044 1.00 0.00 C ATOM 672 NE2 HIS A 48 4.958 -3.551 -5.200 1.00 0.00 N ATOM 0 H HIS A 48 0.536 -3.862 -7.169 1.00 0.00 H new ATOM 0 HA HIS A 48 1.908 -6.187 -6.132 1.00 0.00 H new ATOM 0 HB2 HIS A 48 0.899 -3.589 -5.100 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.100 -4.900 -3.955 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.414 -3.028 -6.597 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.815 -4.473 -3.418 1.00 0.00 H new ATOM 0 HE2 HIS A 48 5.773 -3.103 -5.620 1.00 0.00 H new ATOM 680 N MET A 49 -1.291 -5.749 -5.469 1.00 0.00 N ATOM 681 CA MET A 49 -2.508 -6.449 -5.096 1.00 0.00 C ATOM 682 C MET A 49 -2.616 -7.790 -5.825 1.00 0.00 C ATOM 683 O MET A 49 -3.232 -8.727 -5.321 1.00 0.00 O ATOM 684 CB MET A 49 -3.721 -5.582 -5.438 1.00 0.00 C ATOM 685 CG MET A 49 -3.996 -5.593 -6.943 1.00 0.00 C ATOM 686 SD MET A 49 -5.488 -4.680 -7.298 1.00 0.00 S ATOM 687 CE MET A 49 -6.499 -5.988 -7.971 1.00 0.00 C ATOM 0 H MET A 49 -1.402 -4.744 -5.606 1.00 0.00 H new ATOM 0 HA MET A 49 -2.479 -6.642 -4.024 1.00 0.00 H new ATOM 0 HB2 MET A 49 -4.597 -5.948 -4.902 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.547 -4.559 -5.104 1.00 0.00 H new ATOM 0 HG2 MET A 49 -3.155 -5.153 -7.478 1.00 0.00 H new ATOM 0 HG3 MET A 49 -4.096 -6.620 -7.295 1.00 0.00 H new ATOM 0 HE1 MET A 49 -7.475 -5.588 -8.247 1.00 0.00 H new ATOM 0 HE2 MET A 49 -6.014 -6.405 -8.854 1.00 0.00 H new ATOM 0 HE3 MET A 49 -6.626 -6.771 -7.223 1.00 0.00 H new ATOM 697 N ASP A 50 -2.007 -7.837 -7.001 1.00 0.00 N ATOM 698 CA ASP A 50 -2.027 -9.047 -7.806 1.00 0.00 C ATOM 699 C ASP A 50 -1.567 -10.230 -6.951 1.00 0.00 C ATOM 700 O ASP A 50 -2.082 -11.339 -7.092 1.00 0.00 O ATOM 701 CB ASP A 50 -1.078 -8.930 -9.000 1.00 0.00 C ATOM 702 CG ASP A 50 -1.276 -9.986 -10.089 1.00 0.00 C ATOM 703 OD1 ASP A 50 -2.332 -10.654 -10.047 1.00 0.00 O ATOM 704 OD2 ASP A 50 -0.366 -10.103 -10.938 1.00 0.00 O ATOM 0 H ASP A 50 -1.497 -7.057 -7.416 1.00 0.00 H new ATOM 0 HA ASP A 50 -3.045 -9.195 -8.167 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -1.199 -7.943 -9.446 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.052 -8.992 -8.637 1.00 0.00 H new ATOM 709 N ASP A 51 -0.604 -9.954 -6.084 1.00 0.00 N ATOM 710 CA ASP A 51 -0.070 -10.982 -5.207 1.00 0.00 C ATOM 711 C ASP A 51 -0.689 -10.831 -3.816 1.00 0.00 C ATOM 712 O ASP A 51 -1.094 -9.737 -3.428 1.00 0.00 O ATOM 713 CB ASP A 51 1.448 -10.850 -5.065 1.00 0.00 C ATOM 714 CG ASP A 51 2.264 -11.812 -5.931 1.00 0.00 C ATOM 715 OD1 ASP A 51 1.744 -12.191 -7.003 1.00 0.00 O ATOM 716 OD2 ASP A 51 3.390 -12.146 -5.502 1.00 0.00 O ATOM 0 H ASP A 51 -0.180 -9.033 -5.970 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.309 -11.953 -5.640 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.734 -9.828 -5.315 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.715 -11.009 -4.020 1.00 0.00 H new ATOM 721 N PRO A 52 -0.745 -11.977 -3.085 1.00 0.00 N ATOM 722 CA PRO A 52 -1.308 -11.983 -1.745 1.00 0.00 C ATOM 723 C PRO A 52 -0.343 -11.348 -0.742 1.00 0.00 C ATOM 724 O PRO A 52 -0.692 -11.151 0.421 1.00 0.00 O ATOM 725 CB PRO A 52 -1.597 -13.445 -1.447 1.00 0.00 C ATOM 726 CG PRO A 52 -0.763 -14.245 -2.434 1.00 0.00 C ATOM 727 CD PRO A 52 -0.274 -13.291 -3.512 1.00 0.00 C ATOM 0 HA PRO A 52 -2.217 -11.387 -1.668 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.331 -13.694 -0.420 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.658 -13.665 -1.564 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.081 -14.714 -1.928 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -1.357 -15.046 -2.874 1.00 0.00 H new ATOM 0 HD2 PRO A 52 0.812 -13.314 -3.598 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.677 -13.558 -4.489 1.00 0.00 H new ATOM 735 N ASP A 53 0.852 -11.046 -1.228 1.00 0.00 N ATOM 736 CA ASP A 53 1.870 -10.438 -0.388 1.00 0.00 C ATOM 737 C ASP A 53 1.790 -8.915 -0.520 1.00 0.00 C ATOM 738 O ASP A 53 2.792 -8.221 -0.353 1.00 0.00 O ATOM 739 CB ASP A 53 3.272 -10.877 -0.816 1.00 0.00 C ATOM 740 CG ASP A 53 3.716 -10.371 -2.190 1.00 0.00 C ATOM 741 OD1 ASP A 53 3.979 -9.153 -2.289 1.00 0.00 O ATOM 742 OD2 ASP A 53 3.784 -11.214 -3.110 1.00 0.00 O ATOM 0 H ASP A 53 1.138 -11.211 -2.193 1.00 0.00 H new ATOM 0 HA ASP A 53 1.692 -10.753 0.640 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.988 -10.533 -0.070 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.311 -11.966 -0.816 1.00 0.00 H new ATOM 747 N PHE A 54 0.590 -8.441 -0.818 1.00 0.00 N ATOM 748 CA PHE A 54 0.367 -7.014 -0.974 1.00 0.00 C ATOM 749 C PHE A 54 -0.182 -6.401 0.315 1.00 0.00 C ATOM 750 O PHE A 54 -0.017 -5.206 0.558 1.00 0.00 O ATOM 751 CB PHE A 54 -0.669 -6.842 -2.088 1.00 0.00 C ATOM 752 CG PHE A 54 -1.438 -5.521 -2.024 1.00 0.00 C ATOM 753 CD1 PHE A 54 -0.768 -4.340 -2.100 1.00 0.00 C ATOM 754 CD2 PHE A 54 -2.791 -5.528 -1.891 1.00 0.00 C ATOM 755 CE1 PHE A 54 -1.482 -3.114 -2.040 1.00 0.00 C ATOM 756 CE2 PHE A 54 -3.505 -4.302 -1.832 1.00 0.00 C ATOM 757 CZ PHE A 54 -2.835 -3.121 -1.908 1.00 0.00 C ATOM 0 H PHE A 54 -0.239 -9.020 -0.956 1.00 0.00 H new ATOM 0 HA PHE A 54 1.306 -6.514 -1.211 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.165 -6.911 -3.052 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.380 -7.667 -2.040 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.307 -4.335 -2.206 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -3.323 -6.466 -1.830 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.950 -2.176 -2.099 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.580 -4.307 -1.727 1.00 0.00 H new ATOM 0 HZ PHE A 54 -3.378 -2.188 -1.863 1.00 0.00 H new ATOM 767 N ALA A 55 -0.825 -7.246 1.108 1.00 0.00 N ATOM 768 CA ALA A 55 -1.399 -6.802 2.367 1.00 0.00 C ATOM 769 C ALA A 55 -0.352 -6.934 3.475 1.00 0.00 C ATOM 770 O ALA A 55 -0.683 -6.865 4.657 1.00 0.00 O ATOM 771 CB ALA A 55 -2.665 -7.608 2.663 1.00 0.00 C ATOM 0 H ALA A 55 -0.961 -8.236 0.903 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.687 -5.752 2.308 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.096 -7.275 3.607 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.388 -7.457 1.861 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -2.415 -8.667 2.732 1.00 0.00 H new ATOM 777 N ASN A 56 0.890 -7.121 3.052 1.00 0.00 N ATOM 778 CA ASN A 56 1.987 -7.263 3.994 1.00 0.00 C ATOM 779 C ASN A 56 2.429 -5.877 4.468 1.00 0.00 C ATOM 780 O ASN A 56 2.193 -4.879 3.788 1.00 0.00 O ATOM 781 CB ASN A 56 3.190 -7.944 3.339 1.00 0.00 C ATOM 782 CG ASN A 56 2.771 -9.232 2.628 1.00 0.00 C ATOM 783 OD1 ASN A 56 1.600 -9.496 2.406 1.00 0.00 O ATOM 784 ND2 ASN A 56 3.788 -10.016 2.283 1.00 0.00 N ATOM 0 H ASN A 56 1.161 -7.177 2.070 1.00 0.00 H new ATOM 0 HA ASN A 56 1.638 -7.871 4.829 1.00 0.00 H new ATOM 0 HB2 ASN A 56 3.653 -7.264 2.624 1.00 0.00 H new ATOM 0 HB3 ASN A 56 3.941 -8.170 4.096 1.00 0.00 H new ATOM 0 HD21 ASN A 56 3.612 -10.898 1.802 1.00 0.00 H new ATOM 0 HD22 ASN A 56 4.745 -9.735 2.499 1.00 0.00 H new ATOM 791 N PRO A 57 3.080 -5.858 5.662 1.00 0.00 N ATOM 792 CA PRO A 57 3.557 -4.611 6.235 1.00 0.00 C ATOM 793 C PRO A 57 4.808 -4.116 5.507 1.00 0.00 C ATOM 794 O PRO A 57 5.412 -4.856 4.731 1.00 0.00 O ATOM 795 CB PRO A 57 3.808 -4.922 7.702 1.00 0.00 C ATOM 796 CG PRO A 57 3.907 -6.436 7.795 1.00 0.00 C ATOM 797 CD PRO A 57 3.377 -7.019 6.496 1.00 0.00 C ATOM 0 HA PRO A 57 2.838 -3.799 6.131 1.00 0.00 H new ATOM 0 HB2 PRO A 57 4.726 -4.448 8.050 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.998 -4.544 8.326 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.941 -6.742 7.957 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.329 -6.805 8.643 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.114 -7.668 6.023 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.485 -7.622 6.667 1.00 0.00 H new