USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 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 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 15 TYR OH : rot -107:sc= 0.126 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 37:sc= 0.596! USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.0249 F(o=-1.4!,f=-0.025) USER MOD Single : A 17 GLN : amide:sc= -0.217 X(o=-0.22,f=-0.004) USER MOD Single : A 18 HIS : no HD1:sc= -0.271 X(o=-0.27,f=-0.61) USER MOD Single : A 19 GLN : amide:sc= -0.414 X(o=-0.41,f=-0.34) USER MOD Single : A 20 SER OG : rot 180:sc= 0.161 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0281 X(o=-0.028,f=-0.039) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.683 K(o=-0.68,f=-1.8!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN :FLIP amide:sc= -0.375! F(o=-1.8,f=-0.38!) USER MOD Single : A 44 HIS : no HD1:sc= -7.92! C(o=-7.9!,f=-18!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 4 9.672 0.897 2.342 1.00 0.00 N ATOM 53 CA VAL A 4 10.091 2.114 3.078 1.00 0.00 C ATOM 54 C VAL A 4 9.120 3.271 2.848 1.00 0.00 C ATOM 55 O VAL A 4 9.138 4.247 3.571 1.00 0.00 O ATOM 56 CB VAL A 4 11.478 2.526 2.563 1.00 0.00 C ATOM 57 CG1 VAL A 4 12.546 1.665 3.246 1.00 0.00 C ATOM 58 CG2 VAL A 4 11.541 2.299 1.052 1.00 0.00 C ATOM 0 HA VAL A 4 10.107 1.892 4.145 1.00 0.00 H new ATOM 0 HB VAL A 4 11.655 3.578 2.786 1.00 0.00 H new ATOM 0 HG11 VAL A 4 13.533 1.954 2.884 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.498 1.813 4.325 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.368 0.614 3.016 1.00 0.00 H new ATOM 0 HG21 VAL A 4 12.524 2.590 0.681 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.369 1.245 0.835 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.775 2.900 0.562 1.00 0.00 H new ATOM 68 N ILE A 5 8.290 3.144 1.848 1.00 0.00 N ATOM 69 CA ILE A 5 7.322 4.230 1.569 1.00 0.00 C ATOM 70 C ILE A 5 6.007 4.012 2.321 1.00 0.00 C ATOM 71 O ILE A 5 5.816 3.000 2.964 1.00 0.00 O ATOM 72 CB ILE A 5 7.039 4.243 0.071 1.00 0.00 C ATOM 73 CG1 ILE A 5 6.805 2.826 -0.422 1.00 0.00 C ATOM 74 CG2 ILE A 5 8.266 4.818 -0.656 1.00 0.00 C ATOM 75 CD1 ILE A 5 5.678 2.835 -1.459 1.00 0.00 C ATOM 0 H ILE A 5 8.244 2.341 1.220 1.00 0.00 H new ATOM 0 HA ILE A 5 7.749 5.177 1.900 1.00 0.00 H new ATOM 0 HB ILE A 5 6.154 4.849 -0.126 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.718 2.426 -0.863 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.543 2.176 0.413 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.079 4.834 -1.730 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.454 5.833 -0.306 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.136 4.196 -0.449 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.505 1.820 -1.817 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.766 3.219 -1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.960 3.472 -2.297 1.00 0.00 H new ATOM 87 N CYS A 6 5.124 4.976 2.223 1.00 0.00 N ATOM 88 CA CYS A 6 3.813 4.853 2.920 1.00 0.00 C ATOM 89 C CYS A 6 2.706 5.488 2.073 1.00 0.00 C ATOM 90 O CYS A 6 2.663 6.691 1.910 1.00 0.00 O ATOM 91 CB CYS A 6 3.908 5.603 4.262 1.00 0.00 C ATOM 92 SG CYS A 6 4.000 4.611 5.772 1.00 0.00 S ATOM 0 H CYS A 6 5.256 5.837 1.693 1.00 0.00 H new ATOM 0 HA CYS A 6 3.579 3.801 3.080 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.789 6.244 4.227 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.041 6.258 4.343 1.00 0.00 H new ATOM 97 N ARG A 7 1.831 4.669 1.552 1.00 0.00 N ATOM 98 CA ARG A 7 0.728 5.209 0.716 1.00 0.00 C ATOM 99 C ARG A 7 -0.514 5.559 1.534 1.00 0.00 C ATOM 100 O ARG A 7 -1.157 4.693 2.094 1.00 0.00 O ATOM 101 CB ARG A 7 0.345 4.129 -0.297 1.00 0.00 C ATOM 102 CG ARG A 7 -0.685 4.700 -1.277 1.00 0.00 C ATOM 103 CD ARG A 7 -0.851 3.736 -2.454 1.00 0.00 C ATOM 104 NE ARG A 7 0.447 3.630 -3.181 1.00 0.00 N ATOM 105 CZ ARG A 7 0.575 2.764 -4.151 1.00 0.00 C ATOM 106 NH1 ARG A 7 -0.089 1.642 -4.089 1.00 0.00 N ATOM 107 NH2 ARG A 7 1.364 3.050 -5.151 1.00 0.00 N ATOM 0 H ARG A 7 1.835 3.656 1.670 1.00 0.00 H new ATOM 0 HA ARG A 7 1.078 6.125 0.241 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.229 3.790 -0.837 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.067 3.261 0.217 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.641 4.846 -0.774 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.361 5.677 -1.635 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.163 2.755 -2.096 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.631 4.093 -3.126 1.00 0.00 H new ATOM 0 HE ARG A 7 1.230 4.230 -2.922 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.696 1.452 -3.292 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.001 0.955 -4.838 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.868 3.937 -5.166 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.477 2.387 -5.918 1.00 0.00 H new ATOM 121 N ASP A 8 -0.825 6.833 1.582 1.00 0.00 N ATOM 122 CA ASP A 8 -2.018 7.279 2.348 1.00 0.00 C ATOM 123 C ASP A 8 -3.168 7.600 1.391 1.00 0.00 C ATOM 124 O ASP A 8 -3.016 8.401 0.482 1.00 0.00 O ATOM 125 CB ASP A 8 -1.652 8.545 3.119 1.00 0.00 C ATOM 126 CG ASP A 8 -2.689 8.786 4.219 1.00 0.00 C ATOM 127 OD1 ASP A 8 -2.786 7.920 5.072 1.00 0.00 O ATOM 128 OD2 ASP A 8 -3.324 9.821 4.142 1.00 0.00 O ATOM 0 H ASP A 8 -0.301 7.578 1.122 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.330 6.487 3.029 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.659 8.444 3.556 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.617 9.399 2.443 1.00 0.00 H new ATOM 133 N GLU A 9 -4.300 6.971 1.616 1.00 0.00 N ATOM 134 CA GLU A 9 -5.471 7.219 0.737 1.00 0.00 C ATOM 135 C GLU A 9 -6.289 8.422 1.199 1.00 0.00 C ATOM 136 O GLU A 9 -7.283 8.765 0.588 1.00 0.00 O ATOM 137 CB GLU A 9 -6.364 5.980 0.785 1.00 0.00 C ATOM 138 CG GLU A 9 -6.925 5.823 2.195 1.00 0.00 C ATOM 139 CD GLU A 9 -7.499 4.412 2.353 1.00 0.00 C ATOM 140 OE1 GLU A 9 -7.966 3.903 1.347 1.00 0.00 O ATOM 141 OE2 GLU A 9 -7.435 3.924 3.468 1.00 0.00 O ATOM 0 H GLU A 9 -4.455 6.301 2.369 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.110 7.425 -0.271 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.177 6.074 0.065 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.793 5.094 0.507 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.141 5.995 2.933 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.701 6.567 2.376 1.00 0.00 H new ATOM 148 N LYS A 10 -5.866 9.040 2.260 1.00 0.00 N ATOM 149 CA LYS A 10 -6.620 10.219 2.757 1.00 0.00 C ATOM 150 C LYS A 10 -6.183 11.456 1.998 1.00 0.00 C ATOM 151 O LYS A 10 -6.784 12.507 2.101 1.00 0.00 O ATOM 152 CB LYS A 10 -6.300 10.410 4.249 1.00 0.00 C ATOM 153 CG LYS A 10 -7.590 10.335 5.082 1.00 0.00 C ATOM 154 CD LYS A 10 -8.045 8.875 5.188 1.00 0.00 C ATOM 155 CE LYS A 10 -9.457 8.831 5.777 1.00 0.00 C ATOM 156 NZ LYS A 10 -10.477 8.940 4.696 1.00 0.00 N ATOM 0 H LYS A 10 -5.040 8.784 2.801 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.689 10.063 2.613 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.600 9.643 4.579 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.814 11.373 4.404 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.418 10.747 6.076 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.371 10.938 4.618 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.033 8.405 4.204 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.357 8.312 5.818 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.599 7.901 6.327 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.586 9.645 6.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.429 8.908 5.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.351 9.839 4.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.364 8.149 4.031 1.00 0.00 H new ATOM 170 N THR A 11 -5.134 11.299 1.250 1.00 0.00 N ATOM 171 CA THR A 11 -4.612 12.434 0.459 1.00 0.00 C ATOM 172 C THR A 11 -3.952 11.917 -0.807 1.00 0.00 C ATOM 173 O THR A 11 -3.558 12.682 -1.661 1.00 0.00 O ATOM 174 CB THR A 11 -3.573 13.188 1.296 1.00 0.00 C ATOM 175 OG1 THR A 11 -2.596 13.630 0.378 1.00 0.00 O ATOM 176 CG2 THR A 11 -2.820 12.232 2.220 1.00 0.00 C ATOM 0 H THR A 11 -4.614 10.427 1.153 1.00 0.00 H new ATOM 0 HA THR A 11 -5.433 13.100 0.192 1.00 0.00 H new ATOM 0 HB THR A 11 -4.066 13.971 1.872 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.030 13.891 -0.461 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.088 12.791 2.804 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.526 11.745 2.893 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.308 11.477 1.623 1.00 0.00 H new ATOM 184 N GLN A 12 -3.816 10.606 -0.877 1.00 0.00 N ATOM 185 CA GLN A 12 -3.189 9.975 -2.063 1.00 0.00 C ATOM 186 C GLN A 12 -1.788 10.471 -2.218 1.00 0.00 C ATOM 187 O GLN A 12 -1.365 10.834 -3.300 1.00 0.00 O ATOM 188 CB GLN A 12 -4.001 10.319 -3.335 1.00 0.00 C ATOM 189 CG GLN A 12 -5.411 9.742 -3.201 1.00 0.00 C ATOM 190 CD GLN A 12 -6.129 9.849 -4.550 1.00 0.00 C ATOM 191 OE1 GLN A 12 -6.250 10.916 -5.119 1.00 0.00 O ATOM 192 NE2 GLN A 12 -6.619 8.768 -5.097 1.00 0.00 N ATOM 0 H GLN A 12 -4.118 9.954 -0.153 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.178 8.894 -1.924 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.048 11.400 -3.470 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.509 9.909 -4.217 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.362 8.701 -2.883 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.967 10.283 -2.435 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.521 7.869 -4.626 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.099 8.824 -5.995 1.00 0.00 H new ATOM 201 N MET A 13 -1.088 10.482 -1.115 1.00 0.00 N ATOM 202 CA MET A 13 0.316 10.953 -1.141 1.00 0.00 C ATOM 203 C MET A 13 1.252 9.902 -0.554 1.00 0.00 C ATOM 204 O MET A 13 0.983 9.339 0.488 1.00 0.00 O ATOM 205 CB MET A 13 0.413 12.234 -0.296 1.00 0.00 C ATOM 206 CG MET A 13 1.801 12.856 -0.478 1.00 0.00 C ATOM 207 SD MET A 13 1.882 14.508 -1.211 1.00 0.00 S ATOM 208 CE MET A 13 2.159 15.424 0.325 1.00 0.00 C ATOM 0 H MET A 13 -1.432 10.185 -0.202 1.00 0.00 H new ATOM 0 HA MET A 13 0.610 11.142 -2.173 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.358 12.942 -0.599 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.240 12.004 0.755 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.283 12.897 0.499 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.393 12.183 -1.098 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.241 16.488 0.104 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.322 15.258 1.004 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.080 15.078 0.794 1.00 0.00 H new ATOM 218 N ILE A 14 2.336 9.654 -1.240 1.00 0.00 N ATOM 219 CA ILE A 14 3.301 8.648 -0.743 1.00 0.00 C ATOM 220 C ILE A 14 4.341 9.291 0.159 1.00 0.00 C ATOM 221 O ILE A 14 4.972 10.261 -0.215 1.00 0.00 O ATOM 222 CB ILE A 14 4.008 8.051 -1.947 1.00 0.00 C ATOM 223 CG1 ILE A 14 2.971 7.664 -3.001 1.00 0.00 C ATOM 224 CG2 ILE A 14 4.814 6.789 -1.508 1.00 0.00 C ATOM 225 CD1 ILE A 14 1.889 6.777 -2.380 1.00 0.00 C ATOM 0 H ILE A 14 2.589 10.106 -2.119 1.00 0.00 H new ATOM 0 HA ILE A 14 2.768 7.889 -0.171 1.00 0.00 H new ATOM 0 HB ILE A 14 4.696 8.784 -2.369 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.518 8.561 -3.422 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.456 7.137 -3.822 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.321 6.362 -2.373 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.553 7.072 -0.758 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.132 6.051 -1.086 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.157 6.509 -3.142 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.346 5.871 -1.981 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.393 7.318 -1.575 1.00 0.00 H new ATOM 237 N TYR A 15 4.500 8.735 1.332 1.00 0.00 N ATOM 238 CA TYR A 15 5.492 9.288 2.287 1.00 0.00 C ATOM 239 C TYR A 15 6.668 8.332 2.442 1.00 0.00 C ATOM 240 O TYR A 15 6.538 7.150 2.212 1.00 0.00 O ATOM 241 CB TYR A 15 4.797 9.458 3.644 1.00 0.00 C ATOM 242 CG TYR A 15 3.647 10.455 3.496 1.00 0.00 C ATOM 243 CD1 TYR A 15 3.887 11.815 3.526 1.00 0.00 C ATOM 244 CD2 TYR A 15 2.355 10.008 3.325 1.00 0.00 C ATOM 245 CE1 TYR A 15 2.847 12.712 3.386 1.00 0.00 C ATOM 246 CE2 TYR A 15 1.316 10.905 3.185 1.00 0.00 C ATOM 247 CZ TYR A 15 1.553 12.263 3.213 1.00 0.00 C ATOM 248 OH TYR A 15 0.513 13.159 3.071 1.00 0.00 O ATOM 0 H TYR A 15 3.983 7.921 1.665 1.00 0.00 H new ATOM 0 HA TYR A 15 5.867 10.243 1.919 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.419 8.498 3.996 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.509 9.813 4.389 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.895 12.179 3.660 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.154 8.947 3.300 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.047 13.773 3.412 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.308 10.540 3.052 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.028 13.165 3.888 1.00 0.00 H new ATOM 258 N GLN A 16 7.797 8.860 2.833 1.00 0.00 N ATOM 259 CA GLN A 16 8.984 7.991 3.002 1.00 0.00 C ATOM 260 C GLN A 16 8.998 7.328 4.370 1.00 0.00 C ATOM 261 O GLN A 16 8.072 7.465 5.145 1.00 0.00 O ATOM 262 CB GLN A 16 10.237 8.861 2.873 1.00 0.00 C ATOM 263 CG GLN A 16 10.032 9.881 1.753 1.00 0.00 C ATOM 264 CD GLN A 16 11.395 10.411 1.304 1.00 0.00 C ATOM 265 OE1 GLN A 16 12.449 10.146 2.030 1.00 0.00 O flip ATOM 266 NE2 GLN A 16 11.514 11.069 0.289 1.00 0.00 N flip ATOM 0 H GLN A 16 7.943 9.848 3.040 1.00 0.00 H new ATOM 0 HA GLN A 16 8.956 7.211 2.241 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.437 9.373 3.814 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.105 8.238 2.659 1.00 0.00 H new ATOM 0 HG2 GLN A 16 9.513 9.419 0.913 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.406 10.702 2.102 1.00 0.00 H new ATOM 0 HE21 GLN A 16 10.695 11.279 -0.282 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.433 11.411 0.008 1.00 0.00 H new ATOM 275 N GLN A 17 10.054 6.613 4.634 1.00 0.00 N ATOM 276 CA GLN A 17 10.169 5.924 5.941 1.00 0.00 C ATOM 277 C GLN A 17 10.368 6.929 7.069 1.00 0.00 C ATOM 278 O GLN A 17 11.003 7.949 6.886 1.00 0.00 O ATOM 279 CB GLN A 17 11.389 4.994 5.893 1.00 0.00 C ATOM 280 CG GLN A 17 11.436 4.169 7.181 1.00 0.00 C ATOM 281 CD GLN A 17 12.466 3.048 7.029 1.00 0.00 C ATOM 282 OE1 GLN A 17 12.252 1.932 7.461 1.00 0.00 O ATOM 283 NE2 GLN A 17 13.592 3.301 6.423 1.00 0.00 N ATOM 0 H GLN A 17 10.841 6.478 3.999 1.00 0.00 H new ATOM 0 HA GLN A 17 9.253 5.364 6.128 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.327 4.336 5.026 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.303 5.577 5.786 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.698 4.807 8.025 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.453 3.748 7.393 1.00 0.00 H new ATOM 0 HE21 GLN A 17 13.776 4.236 6.059 1.00 0.00 H new ATOM 0 HE22 GLN A 17 14.289 2.564 6.313 1.00 0.00 H new ATOM 292 N HIS A 18 9.815 6.630 8.216 1.00 0.00 N ATOM 293 CA HIS A 18 9.968 7.560 9.361 1.00 0.00 C ATOM 294 C HIS A 18 9.568 8.972 8.967 1.00 0.00 C ATOM 295 O HIS A 18 10.038 9.936 9.538 1.00 0.00 O ATOM 296 CB HIS A 18 11.439 7.563 9.807 1.00 0.00 C ATOM 297 CG HIS A 18 11.812 6.184 10.364 1.00 0.00 C ATOM 298 ND1 HIS A 18 12.931 5.644 10.228 1.00 0.00 N ATOM 299 CD2 HIS A 18 11.058 5.283 11.102 1.00 0.00 C ATOM 300 CE1 HIS A 18 12.972 4.510 10.794 1.00 0.00 C ATOM 301 NE2 HIS A 18 11.819 4.190 11.382 1.00 0.00 N ATOM 0 H HIS A 18 9.270 5.789 8.403 1.00 0.00 H new ATOM 0 HA HIS A 18 9.321 7.227 10.173 1.00 0.00 H new ATOM 0 HB2 HIS A 18 12.084 7.812 8.965 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.597 8.328 10.567 1.00 0.00 H new ATOM 0 HD2 HIS A 18 10.031 5.426 11.406 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.845 3.874 10.799 1.00 0.00 H new ATOM 0 HE2 HIS A 18 11.573 3.349 11.904 1.00 0.00 H new ATOM 309 N GLN A 19 8.708 9.065 7.990 1.00 0.00 N ATOM 310 CA GLN A 19 8.256 10.401 7.536 1.00 0.00 C ATOM 311 C GLN A 19 6.925 10.749 8.194 1.00 0.00 C ATOM 312 O GLN A 19 5.976 9.996 8.112 1.00 0.00 O ATOM 313 CB GLN A 19 8.070 10.352 6.014 1.00 0.00 C ATOM 314 CG GLN A 19 7.618 11.729 5.518 1.00 0.00 C ATOM 315 CD GLN A 19 8.417 12.106 4.269 1.00 0.00 C ATOM 316 OE1 GLN A 19 9.631 12.155 4.286 1.00 0.00 O ATOM 317 NE2 GLN A 19 7.776 12.382 3.165 1.00 0.00 N ATOM 0 H GLN A 19 8.302 8.273 7.491 1.00 0.00 H new ATOM 0 HA GLN A 19 8.993 11.156 7.808 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.004 10.066 5.530 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.330 9.596 5.750 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.552 11.714 5.291 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.767 12.476 6.298 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.757 12.343 3.144 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.294 12.637 2.324 1.00 0.00 H new ATOM 326 N SER A 20 6.876 11.886 8.832 1.00 0.00 N ATOM 327 CA SER A 20 5.617 12.292 9.500 1.00 0.00 C ATOM 328 C SER A 20 4.751 13.183 8.619 1.00 0.00 C ATOM 329 O SER A 20 5.234 14.106 7.992 1.00 0.00 O ATOM 330 CB SER A 20 5.992 13.077 10.760 1.00 0.00 C ATOM 331 OG SER A 20 7.235 13.679 10.435 1.00 0.00 O ATOM 0 H SER A 20 7.650 12.545 8.917 1.00 0.00 H new ATOM 0 HA SER A 20 5.043 11.393 9.725 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.238 13.826 11.003 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.081 12.422 11.626 1.00 0.00 H new ATOM 0 HG SER A 20 7.551 14.209 11.196 1.00 0.00 H new ATOM 337 N TRP A 21 3.476 12.882 8.590 1.00 0.00 N ATOM 338 CA TRP A 21 2.550 13.692 7.763 1.00 0.00 C ATOM 339 C TRP A 21 1.171 13.761 8.419 1.00 0.00 C ATOM 340 O TRP A 21 0.526 12.753 8.632 1.00 0.00 O ATOM 341 CB TRP A 21 2.445 13.067 6.350 1.00 0.00 C ATOM 342 CG TRP A 21 1.549 11.812 6.349 1.00 0.00 C ATOM 343 CD1 TRP A 21 0.252 11.825 6.058 1.00 0.00 C ATOM 344 CD2 TRP A 21 1.982 10.572 6.505 1.00 0.00 C ATOM 345 NE1 TRP A 21 -0.087 10.521 6.031 1.00 0.00 N ATOM 346 CE2 TRP A 21 0.955 9.662 6.302 1.00 0.00 C ATOM 347 CE3 TRP A 21 3.250 10.104 6.818 1.00 0.00 C ATOM 348 CZ2 TRP A 21 1.191 8.308 6.401 1.00 0.00 C ATOM 349 CZ3 TRP A 21 3.483 8.743 6.919 1.00 0.00 C ATOM 350 CH2 TRP A 21 2.452 7.848 6.710 1.00 0.00 C ATOM 0 H TRP A 21 3.045 12.113 9.103 1.00 0.00 H new ATOM 0 HA TRP A 21 2.937 14.707 7.679 1.00 0.00 H new ATOM 0 HB2 TRP A 21 2.041 13.803 5.655 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.441 12.804 5.993 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.382 12.681 5.884 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -1.033 10.198 5.828 1.00 0.00 H new ATOM 0 HE3 TRP A 21 4.057 10.803 6.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.386 7.607 6.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.471 8.381 7.161 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.635 6.787 6.789 1.00 0.00 H new ATOM 361 N LEU A 22 0.749 14.967 8.726 1.00 0.00 N ATOM 362 CA LEU A 22 -0.578 15.155 9.372 1.00 0.00 C ATOM 363 C LEU A 22 -1.702 15.057 8.353 1.00 0.00 C ATOM 364 O LEU A 22 -1.507 15.310 7.180 1.00 0.00 O ATOM 365 CB LEU A 22 -0.618 16.573 9.991 1.00 0.00 C ATOM 366 CG LEU A 22 0.187 16.634 11.313 1.00 0.00 C ATOM 367 CD1 LEU A 22 -0.630 16.004 12.450 1.00 0.00 C ATOM 368 CD2 LEU A 22 1.522 15.886 11.165 1.00 0.00 C ATOM 0 H LEU A 22 1.272 15.826 8.554 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.714 14.379 10.126 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.211 17.293 9.281 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.652 16.861 10.179 1.00 0.00 H new ATOM 0 HG LEU A 22 0.392 17.679 11.546 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.059 16.050 13.377 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.565 16.551 12.572 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.847 14.963 12.209 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.075 15.939 12.103 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.329 14.843 10.916 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.110 16.345 10.371 1.00 0.00 H new ATOM 380 N ARG A 23 -2.867 14.682 8.833 1.00 0.00 N ATOM 381 CA ARG A 23 -4.037 14.552 7.939 1.00 0.00 C ATOM 382 C ARG A 23 -5.261 15.265 8.571 1.00 0.00 C ATOM 383 O ARG A 23 -5.332 15.393 9.776 1.00 0.00 O ATOM 384 CB ARG A 23 -4.331 13.047 7.807 1.00 0.00 C ATOM 385 CG ARG A 23 -3.009 12.277 7.847 1.00 0.00 C ATOM 386 CD ARG A 23 -3.231 10.871 7.291 1.00 0.00 C ATOM 387 NE ARG A 23 -4.442 10.285 7.931 1.00 0.00 N ATOM 388 CZ ARG A 23 -4.647 8.998 7.861 1.00 0.00 C ATOM 389 NH1 ARG A 23 -3.623 8.188 7.924 1.00 0.00 N ATOM 390 NH2 ARG A 23 -5.870 8.561 7.732 1.00 0.00 N ATOM 0 H ARG A 23 -3.046 14.462 9.813 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.839 15.003 6.967 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.983 12.718 8.616 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.856 12.846 6.873 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.253 12.798 7.260 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.637 12.222 8.870 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.357 10.909 6.209 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.360 10.246 7.488 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.106 10.885 8.420 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.681 8.564 8.026 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.766 7.180 7.871 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.646 9.222 7.688 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.050 7.559 7.676 1.00 0.00 H new ATOM 404 N PRO A 24 -6.213 15.722 7.745 1.00 0.00 N ATOM 405 CA PRO A 24 -7.399 16.407 8.270 1.00 0.00 C ATOM 406 C PRO A 24 -8.137 15.558 9.301 1.00 0.00 C ATOM 407 O PRO A 24 -7.828 14.399 9.491 1.00 0.00 O ATOM 408 CB PRO A 24 -8.309 16.630 7.043 1.00 0.00 C ATOM 409 CG PRO A 24 -7.540 16.113 5.791 1.00 0.00 C ATOM 410 CD PRO A 24 -6.179 15.579 6.275 1.00 0.00 C ATOM 0 HA PRO A 24 -7.120 17.333 8.773 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.251 16.095 7.162 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.554 17.687 6.934 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.105 15.326 5.291 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.402 16.916 5.067 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.037 14.539 5.983 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.356 16.147 5.842 1.00 0.00 H new ATOM 418 N VAL A 25 -9.105 16.159 9.947 1.00 0.00 N ATOM 419 CA VAL A 25 -9.876 15.413 10.967 1.00 0.00 C ATOM 420 C VAL A 25 -11.016 14.641 10.322 1.00 0.00 C ATOM 421 O VAL A 25 -11.464 14.975 9.243 1.00 0.00 O ATOM 422 CB VAL A 25 -10.464 16.427 11.973 1.00 0.00 C ATOM 423 CG1 VAL A 25 -9.483 17.588 12.153 1.00 0.00 C ATOM 424 CG2 VAL A 25 -11.788 16.973 11.447 1.00 0.00 C ATOM 0 H VAL A 25 -9.388 17.129 9.808 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.215 14.706 11.468 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.631 15.927 12.927 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.895 18.306 12.862 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.534 17.207 12.531 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.320 18.079 11.194 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -12.197 17.687 12.162 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.623 17.470 10.491 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.492 16.152 11.312 1.00 0.00 H new ATOM 434 N LEU A 26 -11.468 13.620 10.992 1.00 0.00 N ATOM 435 CA LEU A 26 -12.576 12.821 10.429 1.00 0.00 C ATOM 436 C LEU A 26 -13.867 13.616 10.457 1.00 0.00 C ATOM 437 O LEU A 26 -14.408 13.965 9.428 1.00 0.00 O ATOM 438 CB LEU A 26 -12.754 11.557 11.287 1.00 0.00 C ATOM 439 CG LEU A 26 -11.380 10.991 11.644 1.00 0.00 C ATOM 440 CD1 LEU A 26 -11.557 9.629 12.317 1.00 0.00 C ATOM 441 CD2 LEU A 26 -10.557 10.816 10.364 1.00 0.00 C ATOM 0 H LEU A 26 -11.118 13.310 11.898 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.342 12.559 9.397 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.309 11.795 12.194 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.336 10.813 10.743 1.00 0.00 H new ATOM 0 HG LEU A 26 -10.866 11.674 12.321 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.580 9.220 12.574 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.151 9.745 13.223 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.066 8.949 11.634 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.576 10.412 10.615 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.071 10.129 9.692 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.437 11.782 9.873 1.00 0.00 H new ATOM 453 N ARG A 27 -14.337 13.890 11.638 1.00 0.00 N ATOM 454 CA ARG A 27 -15.593 14.664 11.765 1.00 0.00 C ATOM 455 C ARG A 27 -15.621 15.430 13.079 1.00 0.00 C ATOM 456 O ARG A 27 -16.437 16.308 13.272 1.00 0.00 O ATOM 457 CB ARG A 27 -16.793 13.693 11.748 1.00 0.00 C ATOM 458 CG ARG A 27 -16.304 12.238 11.774 1.00 0.00 C ATOM 459 CD ARG A 27 -17.505 11.315 11.986 1.00 0.00 C ATOM 460 NE ARG A 27 -18.485 11.536 10.885 1.00 0.00 N ATOM 461 CZ ARG A 27 -18.958 10.510 10.231 1.00 0.00 C ATOM 462 NH1 ARG A 27 -18.141 9.556 9.882 1.00 0.00 N ATOM 463 NH2 ARG A 27 -20.232 10.474 9.948 1.00 0.00 N ATOM 0 H ARG A 27 -13.905 13.611 12.519 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.650 15.367 10.934 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -17.435 13.883 12.608 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -17.396 13.865 10.856 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -15.801 11.993 10.839 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -15.576 12.099 12.574 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -17.182 10.274 12.000 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -17.970 11.517 12.951 1.00 0.00 H new ATOM 0 HE ARG A 27 -18.784 12.481 10.644 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -17.151 9.619 10.120 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -18.491 8.746 9.370 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -20.841 11.240 10.237 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -20.619 9.680 9.438 1.00 0.00 H new ATOM 477 N SER A 28 -14.725 15.083 13.962 1.00 0.00 N ATOM 478 CA SER A 28 -14.684 15.774 15.259 1.00 0.00 C ATOM 479 C SER A 28 -13.881 17.060 15.162 1.00 0.00 C ATOM 480 O SER A 28 -14.254 17.978 14.456 1.00 0.00 O ATOM 481 CB SER A 28 -14.005 14.841 16.270 1.00 0.00 C ATOM 482 OG SER A 28 -14.919 13.762 16.417 1.00 0.00 O ATOM 0 H SER A 28 -14.026 14.352 13.832 1.00 0.00 H new ATOM 0 HA SER A 28 -15.699 16.023 15.568 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.037 14.496 15.906 1.00 0.00 H new ATOM 0 HB3 SER A 28 -13.827 15.345 17.220 1.00 0.00 H new ATOM 0 HG SER A 28 -14.557 13.111 17.053 1.00 0.00 H new ATOM 488 N ASN A 29 -12.797 17.105 15.874 1.00 0.00 N ATOM 489 CA ASN A 29 -11.951 18.326 15.841 1.00 0.00 C ATOM 490 C ASN A 29 -10.490 17.989 16.106 1.00 0.00 C ATOM 491 O ASN A 29 -9.705 18.860 16.428 1.00 0.00 O ATOM 492 CB ASN A 29 -12.441 19.277 16.942 1.00 0.00 C ATOM 493 CG ASN A 29 -12.106 20.719 16.556 1.00 0.00 C ATOM 494 OD1 ASN A 29 -11.168 21.307 17.061 1.00 0.00 O ATOM 495 ND2 ASN A 29 -12.847 21.326 15.669 1.00 0.00 N ATOM 0 H ASN A 29 -12.459 16.354 16.476 1.00 0.00 H new ATOM 0 HA ASN A 29 -12.028 18.783 14.855 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -13.517 19.167 17.081 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.970 19.025 17.892 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.638 22.288 15.403 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -13.635 20.838 15.242 1.00 0.00 H new ATOM 502 N ARG A 30 -10.146 16.736 15.963 1.00 0.00 N ATOM 503 CA ARG A 30 -8.747 16.331 16.205 1.00 0.00 C ATOM 504 C ARG A 30 -7.989 16.144 14.911 1.00 0.00 C ATOM 505 O ARG A 30 -8.559 15.854 13.891 1.00 0.00 O ATOM 506 CB ARG A 30 -8.778 15.000 16.921 1.00 0.00 C ATOM 507 CG ARG A 30 -9.537 15.158 18.226 1.00 0.00 C ATOM 508 CD ARG A 30 -8.881 14.277 19.264 1.00 0.00 C ATOM 509 NE ARG A 30 -9.832 14.052 20.388 1.00 0.00 N ATOM 510 CZ ARG A 30 -10.366 12.871 20.548 1.00 0.00 C ATOM 511 NH1 ARG A 30 -11.171 12.412 19.628 1.00 0.00 N ATOM 512 NH2 ARG A 30 -10.076 12.188 21.622 1.00 0.00 N ATOM 0 H ARG A 30 -10.778 15.983 15.689 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.251 17.108 16.787 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.258 14.247 16.295 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.763 14.653 17.115 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.525 16.199 18.549 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.582 14.877 18.094 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.593 13.324 18.820 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.969 14.746 19.632 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.064 14.813 21.027 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.374 12.974 18.801 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.597 11.492 19.736 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.442 12.579 22.319 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.484 11.264 21.764 1.00 0.00 H new ATOM 526 N VAL A 31 -6.707 16.291 14.989 1.00 0.00 N ATOM 527 CA VAL A 31 -5.876 16.125 13.771 1.00 0.00 C ATOM 528 C VAL A 31 -5.273 14.731 13.736 1.00 0.00 C ATOM 529 O VAL A 31 -4.876 14.204 14.757 1.00 0.00 O ATOM 530 CB VAL A 31 -4.736 17.157 13.816 1.00 0.00 C ATOM 531 CG1 VAL A 31 -5.240 18.490 13.265 1.00 0.00 C ATOM 532 CG2 VAL A 31 -4.289 17.349 15.264 1.00 0.00 C ATOM 0 H VAL A 31 -6.194 16.519 15.841 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.495 16.269 12.885 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.898 16.804 13.215 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.435 19.224 13.295 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -5.571 18.356 12.235 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.075 18.842 13.871 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.481 18.080 15.302 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.129 17.706 15.860 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.938 16.398 15.665 1.00 0.00 H new ATOM 542 N GLU A 32 -5.212 14.149 12.566 1.00 0.00 N ATOM 543 CA GLU A 32 -4.633 12.794 12.480 1.00 0.00 C ATOM 544 C GLU A 32 -3.152 12.896 12.252 1.00 0.00 C ATOM 545 O GLU A 32 -2.704 13.310 11.201 1.00 0.00 O ATOM 546 CB GLU A 32 -5.266 12.048 11.308 1.00 0.00 C ATOM 547 CG GLU A 32 -6.109 10.890 11.843 1.00 0.00 C ATOM 548 CD GLU A 32 -5.186 9.780 12.343 1.00 0.00 C ATOM 549 OE1 GLU A 32 -4.584 9.154 11.487 1.00 0.00 O ATOM 550 OE2 GLU A 32 -5.137 9.618 13.549 1.00 0.00 O ATOM 0 H GLU A 32 -5.534 14.552 11.686 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.826 12.258 13.409 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.888 12.726 10.723 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.491 11.671 10.641 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -6.751 11.237 12.653 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -6.763 10.509 11.059 1.00 0.00 H new ATOM 557 N TYR A 33 -2.424 12.514 13.239 1.00 0.00 N ATOM 558 CA TYR A 33 -0.958 12.568 13.138 1.00 0.00 C ATOM 559 C TYR A 33 -0.425 11.188 12.840 1.00 0.00 C ATOM 560 O TYR A 33 -0.491 10.308 13.676 1.00 0.00 O ATOM 561 CB TYR A 33 -0.444 13.057 14.507 1.00 0.00 C ATOM 562 CG TYR A 33 1.099 13.247 14.554 1.00 0.00 C ATOM 563 CD1 TYR A 33 1.934 13.032 13.449 1.00 0.00 C ATOM 564 CD2 TYR A 33 1.677 13.627 15.746 1.00 0.00 C ATOM 565 CE1 TYR A 33 3.295 13.193 13.568 1.00 0.00 C ATOM 566 CE2 TYR A 33 3.036 13.786 15.854 1.00 0.00 C ATOM 567 CZ TYR A 33 3.859 13.572 14.770 1.00 0.00 C ATOM 568 OH TYR A 33 5.224 13.741 14.883 1.00 0.00 O ATOM 0 H TYR A 33 -2.785 12.161 14.125 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.632 13.235 12.340 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.927 14.003 14.752 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.738 12.341 15.274 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.508 12.739 12.501 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.051 13.802 16.608 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.930 13.021 12.711 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.465 14.082 16.800 1.00 0.00 H new ATOM 0 HH TYR A 33 5.446 14.010 15.799 1.00 0.00 H new ATOM 578 N CYS A 34 0.093 11.014 11.641 1.00 0.00 N ATOM 579 CA CYS A 34 0.631 9.683 11.282 1.00 0.00 C ATOM 580 C CYS A 34 1.985 9.752 10.629 1.00 0.00 C ATOM 581 O CYS A 34 2.299 10.668 9.891 1.00 0.00 O ATOM 582 CB CYS A 34 -0.350 8.992 10.322 1.00 0.00 C ATOM 583 SG CYS A 34 -0.153 7.206 10.079 1.00 0.00 S ATOM 0 H CYS A 34 0.160 11.729 10.917 1.00 0.00 H new ATOM 0 HA CYS A 34 0.747 9.120 12.208 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.362 9.174 10.684 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.268 9.476 9.349 1.00 0.00 H new ATOM 588 N TRP A 35 2.765 8.758 10.928 1.00 0.00 N ATOM 589 CA TRP A 35 4.121 8.678 10.370 1.00 0.00 C ATOM 590 C TRP A 35 4.465 7.235 10.031 1.00 0.00 C ATOM 591 O TRP A 35 3.972 6.319 10.651 1.00 0.00 O ATOM 592 CB TRP A 35 5.100 9.169 11.436 1.00 0.00 C ATOM 593 CG TRP A 35 5.553 7.970 12.274 1.00 0.00 C ATOM 594 CD1 TRP A 35 6.589 7.224 11.965 1.00 0.00 C ATOM 595 CD2 TRP A 35 4.972 7.545 13.379 1.00 0.00 C ATOM 596 NE1 TRP A 35 6.631 6.305 12.937 1.00 0.00 N ATOM 597 CE2 TRP A 35 5.635 6.438 13.884 1.00 0.00 C ATOM 598 CE3 TRP A 35 3.855 8.031 14.044 1.00 0.00 C ATOM 599 CZ2 TRP A 35 5.193 5.829 15.042 1.00 0.00 C ATOM 600 CZ3 TRP A 35 3.417 7.417 15.203 1.00 0.00 C ATOM 601 CH2 TRP A 35 4.085 6.319 15.700 1.00 0.00 C ATOM 0 H TRP A 35 2.509 7.988 11.547 1.00 0.00 H new ATOM 0 HA TRP A 35 4.181 9.284 9.466 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.959 9.649 10.968 1.00 0.00 H new ATOM 0 HB3 TRP A 35 4.624 9.916 12.071 1.00 0.00 H new ATOM 0 HD1 TRP A 35 7.254 7.328 11.121 1.00 0.00 H new ATOM 0 HE1 TRP A 35 7.337 5.570 12.975 1.00 0.00 H new ATOM 0 HE3 TRP A 35 3.327 8.890 13.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 5.716 4.968 15.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 2.549 7.799 15.720 1.00 0.00 H new ATOM 0 HH2 TRP A 35 3.740 5.842 16.606 1.00 0.00 H new ATOM 612 N CYS A 36 5.311 7.056 9.060 1.00 0.00 N ATOM 613 CA CYS A 36 5.694 5.674 8.672 1.00 0.00 C ATOM 614 C CYS A 36 6.684 5.065 9.663 1.00 0.00 C ATOM 615 O CYS A 36 7.815 5.493 9.756 1.00 0.00 O ATOM 616 CB CYS A 36 6.365 5.738 7.300 1.00 0.00 C ATOM 617 SG CYS A 36 5.982 4.424 6.116 1.00 0.00 S ATOM 0 H CYS A 36 5.752 7.801 8.521 1.00 0.00 H new ATOM 0 HA CYS A 36 4.798 5.054 8.659 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.101 6.691 6.841 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.444 5.747 7.454 1.00 0.00 H new ATOM 622 N ASN A 37 6.245 4.066 10.381 1.00 0.00 N ATOM 623 CA ASN A 37 7.154 3.427 11.363 1.00 0.00 C ATOM 624 C ASN A 37 8.007 2.367 10.679 1.00 0.00 C ATOM 625 O ASN A 37 9.001 1.921 11.216 1.00 0.00 O ATOM 626 CB ASN A 37 6.299 2.756 12.454 1.00 0.00 C ATOM 627 CG ASN A 37 7.016 1.504 12.967 1.00 0.00 C ATOM 628 OD1 ASN A 37 6.967 0.454 12.357 1.00 0.00 O ATOM 629 ND2 ASN A 37 7.690 1.571 14.083 1.00 0.00 N ATOM 0 H ASN A 37 5.306 3.671 10.328 1.00 0.00 H new ATOM 0 HA ASN A 37 7.809 4.182 11.797 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.127 3.452 13.275 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.322 2.489 12.052 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.172 0.745 14.438 1.00 0.00 H new ATOM 0 HD22 ASN A 37 7.735 2.449 14.600 1.00 0.00 H new ATOM 636 N SER A 38 7.599 1.990 9.497 1.00 0.00 N ATOM 637 CA SER A 38 8.362 0.961 8.746 1.00 0.00 C ATOM 638 C SER A 38 7.773 0.782 7.354 1.00 0.00 C ATOM 639 O SER A 38 8.459 0.393 6.428 1.00 0.00 O ATOM 640 CB SER A 38 8.255 -0.374 9.499 1.00 0.00 C ATOM 641 OG SER A 38 9.045 -1.271 8.730 1.00 0.00 O ATOM 0 H SER A 38 6.771 2.351 9.023 1.00 0.00 H new ATOM 0 HA SER A 38 9.402 1.276 8.659 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.629 -0.287 10.519 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.221 -0.712 9.567 1.00 0.00 H new ATOM 0 HG SER A 38 9.032 -2.158 9.147 1.00 0.00 H new ATOM 647 N GLY A 39 6.506 1.072 7.234 1.00 0.00 N ATOM 648 CA GLY A 39 5.833 0.929 5.911 1.00 0.00 C ATOM 649 C GLY A 39 4.357 0.588 6.113 1.00 0.00 C ATOM 650 O GLY A 39 3.678 0.192 5.186 1.00 0.00 O ATOM 0 H GLY A 39 5.909 1.401 7.993 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.927 1.855 5.343 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.320 0.147 5.328 1.00 0.00 H new ATOM 654 N ARG A 40 3.898 0.753 7.331 1.00 0.00 N ATOM 655 CA ARG A 40 2.473 0.451 7.642 1.00 0.00 C ATOM 656 C ARG A 40 1.736 1.709 8.072 1.00 0.00 C ATOM 657 O ARG A 40 0.585 1.658 8.457 1.00 0.00 O ATOM 658 CB ARG A 40 2.437 -0.561 8.799 1.00 0.00 C ATOM 659 CG ARG A 40 3.140 0.042 10.019 1.00 0.00 C ATOM 660 CD ARG A 40 3.448 -1.072 11.024 1.00 0.00 C ATOM 661 NE ARG A 40 2.494 -2.198 10.812 1.00 0.00 N ATOM 662 CZ ARG A 40 1.552 -2.412 11.691 1.00 0.00 C ATOM 663 NH1 ARG A 40 0.965 -1.390 12.247 1.00 0.00 N ATOM 664 NH2 ARG A 40 1.229 -3.644 11.982 1.00 0.00 N ATOM 0 H ARG A 40 4.452 1.084 8.121 1.00 0.00 H new ATOM 0 HA ARG A 40 1.990 0.050 6.751 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.406 -0.812 9.046 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.928 -1.488 8.503 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.061 0.538 9.714 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.507 0.800 10.481 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.473 -1.419 10.898 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.363 -0.694 12.043 1.00 0.00 H new ATOM 0 HE ARG A 40 2.576 -2.795 9.989 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.243 -0.442 11.994 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.227 -1.538 12.936 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.710 -4.419 11.525 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.496 -3.831 12.666 1.00 0.00 H new ATOM 678 N ALA A 41 2.413 2.819 7.998 1.00 0.00 N ATOM 679 CA ALA A 41 1.774 4.094 8.397 1.00 0.00 C ATOM 680 C ALA A 41 1.257 4.022 9.831 1.00 0.00 C ATOM 681 O ALA A 41 0.180 3.521 10.083 1.00 0.00 O ATOM 682 CB ALA A 41 0.585 4.365 7.457 1.00 0.00 C ATOM 0 H ALA A 41 3.379 2.895 7.679 1.00 0.00 H new ATOM 0 HA ALA A 41 2.514 4.891 8.332 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.104 5.302 7.739 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.942 4.436 6.430 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -0.134 3.550 7.536 1.00 0.00 H new ATOM 688 N GLN A 42 2.042 4.526 10.744 1.00 0.00 N ATOM 689 CA GLN A 42 1.626 4.505 12.165 1.00 0.00 C ATOM 690 C GLN A 42 0.839 5.767 12.460 1.00 0.00 C ATOM 691 O GLN A 42 1.355 6.850 12.294 1.00 0.00 O ATOM 692 CB GLN A 42 2.903 4.490 13.022 1.00 0.00 C ATOM 693 CG GLN A 42 2.770 3.431 14.115 1.00 0.00 C ATOM 694 CD GLN A 42 1.627 3.811 15.055 1.00 0.00 C ATOM 695 OE1 GLN A 42 0.413 3.438 14.757 1.00 0.00 O flip ATOM 696 NE2 GLN A 42 1.829 4.450 16.069 1.00 0.00 N flip ATOM 0 H GLN A 42 2.952 4.950 10.562 1.00 0.00 H new ATOM 0 HA GLN A 42 1.009 3.633 12.382 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.770 4.277 12.397 1.00 0.00 H new ATOM 0 HB3 GLN A 42 3.066 5.471 13.469 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.579 2.455 13.669 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.703 3.350 14.673 1.00 0.00 H new ATOM 0 HE21 GLN A 42 2.776 4.744 16.306 1.00 0.00 H new ATOM 0 HE22 GLN A 42 1.051 4.692 16.683 1.00 0.00 H new ATOM 705 N CYS A 43 -0.404 5.617 12.898 1.00 0.00 N ATOM 706 CA CYS A 43 -1.212 6.838 13.194 1.00 0.00 C ATOM 707 C CYS A 43 -1.836 6.865 14.567 1.00 0.00 C ATOM 708 O CYS A 43 -2.159 5.851 15.154 1.00 0.00 O ATOM 709 CB CYS A 43 -2.345 6.929 12.164 1.00 0.00 C ATOM 710 SG CYS A 43 -1.980 6.429 10.460 1.00 0.00 S ATOM 0 H CYS A 43 -0.873 4.725 13.056 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.518 7.678 13.148 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.173 6.318 12.522 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.696 7.961 12.142 1.00 0.00 H new ATOM 715 N HIS A 44 -1.984 8.073 15.043 1.00 0.00 N ATOM 716 CA HIS A 44 -2.583 8.304 16.374 1.00 0.00 C ATOM 717 C HIS A 44 -3.416 9.559 16.296 1.00 0.00 C ATOM 718 O HIS A 44 -3.562 10.121 15.230 1.00 0.00 O ATOM 719 CB HIS A 44 -1.472 8.486 17.422 1.00 0.00 C ATOM 720 CG HIS A 44 -0.476 9.535 16.952 1.00 0.00 C ATOM 721 ND1 HIS A 44 0.277 9.417 15.965 1.00 0.00 N ATOM 722 CD2 HIS A 44 -0.166 10.755 17.510 1.00 0.00 C ATOM 723 CE1 HIS A 44 1.032 10.425 15.836 1.00 0.00 C ATOM 724 NE2 HIS A 44 0.823 11.338 16.783 1.00 0.00 N ATOM 0 H HIS A 44 -1.707 8.921 14.549 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.199 7.453 16.664 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.906 8.787 18.375 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.961 7.538 17.590 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.634 11.180 18.385 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.762 10.532 15.048 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.284 12.237 16.925 1.00 0.00 H new ATOM 732 N SER A 45 -3.948 9.990 17.397 1.00 0.00 N ATOM 733 CA SER A 45 -4.776 11.226 17.345 1.00 0.00 C ATOM 734 C SER A 45 -4.612 12.095 18.575 1.00 0.00 C ATOM 735 O SER A 45 -4.827 11.661 19.690 1.00 0.00 O ATOM 736 CB SER A 45 -6.247 10.815 17.228 1.00 0.00 C ATOM 737 OG SER A 45 -6.955 12.042 17.310 1.00 0.00 O ATOM 0 H SER A 45 -3.852 9.555 18.314 1.00 0.00 H new ATOM 0 HA SER A 45 -4.446 11.811 16.486 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.444 10.303 16.286 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.536 10.134 18.028 1.00 0.00 H new ATOM 0 HG SER A 45 -7.917 11.870 17.241 1.00 0.00 H new ATOM 743 N VAL A 46 -4.226 13.318 18.327 1.00 0.00 N ATOM 744 CA VAL A 46 -4.027 14.283 19.424 1.00 0.00 C ATOM 745 C VAL A 46 -4.840 15.565 19.099 1.00 0.00 C ATOM 746 O VAL A 46 -4.763 16.055 17.994 1.00 0.00 O ATOM 747 CB VAL A 46 -2.535 14.639 19.472 1.00 0.00 C ATOM 748 CG1 VAL A 46 -2.169 15.450 18.229 1.00 0.00 C ATOM 749 CG2 VAL A 46 -2.258 15.476 20.715 1.00 0.00 C ATOM 0 H VAL A 46 -4.040 13.686 17.394 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.351 13.866 20.377 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.941 13.725 19.503 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.110 15.705 18.260 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.375 14.860 17.336 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.761 16.365 18.204 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.199 15.731 20.753 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.850 16.390 20.678 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.526 14.906 21.605 1.00 0.00 H new ATOM 759 N PRO A 47 -5.611 16.100 20.049 1.00 0.00 N ATOM 760 CA PRO A 47 -6.392 17.305 19.773 1.00 0.00 C ATOM 761 C PRO A 47 -5.522 18.466 19.309 1.00 0.00 C ATOM 762 O PRO A 47 -4.314 18.359 19.232 1.00 0.00 O ATOM 763 CB PRO A 47 -7.064 17.667 21.105 1.00 0.00 C ATOM 764 CG PRO A 47 -6.643 16.592 22.147 1.00 0.00 C ATOM 765 CD PRO A 47 -5.744 15.577 21.422 1.00 0.00 C ATOM 0 HA PRO A 47 -7.105 17.119 18.970 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.756 18.660 21.433 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.148 17.690 20.994 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.110 17.052 22.979 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.520 16.098 22.565 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -4.772 15.492 21.908 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.190 14.582 21.424 1.00 0.00 H new