USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=7 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 17 GLN : amide:sc= -0.766 K(o=-2.5,f=-1.9!) USER MOD Set 1.2: A 18 HIS : no HD1:sc= -1.78 K(o=-2.5,f=-1.4) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0499 X(o=-0.05,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 80:sc= 0.0797 USER MOD Single : A 16 GLN : amide:sc= -0.0588 X(o=-0.059,f=-0.24) USER MOD Single : A 19 GLN : amide:sc= -0.387 X(o=-0.39,f=0) USER MOD Single : A 20 SER OG : rot 42:sc= 0.187 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0.16) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -2.32! C(o=-2.3!,f=-3.1!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.515 K(o=-0.51,f=-8.4!) USER MOD Single : A 44 HIS : no HD1:sc= -13.5! C(o=-14!,f=-14!) USER MOD Single : A 45 SER OG : rot 35:sc= 0.804 USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 4 9.583 0.777 2.085 1.00 0.00 N ATOM 53 CA VAL A 4 10.061 1.809 3.024 1.00 0.00 C ATOM 54 C VAL A 4 9.180 3.041 2.929 1.00 0.00 C ATOM 55 O VAL A 4 9.352 3.995 3.663 1.00 0.00 O ATOM 56 CB VAL A 4 11.498 2.210 2.635 1.00 0.00 C ATOM 57 CG1 VAL A 4 12.480 1.616 3.647 1.00 0.00 C ATOM 58 CG2 VAL A 4 11.833 1.685 1.231 1.00 0.00 C ATOM 0 HA VAL A 4 10.032 1.412 4.039 1.00 0.00 H new ATOM 0 HB VAL A 4 11.577 3.297 2.635 1.00 0.00 H new ATOM 0 HG11 VAL A 4 13.497 1.897 3.375 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.252 1.997 4.642 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.391 0.530 3.645 1.00 0.00 H new ATOM 0 HG21 VAL A 4 12.850 1.974 0.967 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.751 0.598 1.220 1.00 0.00 H new ATOM 0 HG23 VAL A 4 11.136 2.109 0.508 1.00 0.00 H new ATOM 68 N ILE A 5 8.245 2.994 2.018 1.00 0.00 N ATOM 69 CA ILE A 5 7.332 4.143 1.840 1.00 0.00 C ATOM 70 C ILE A 5 5.986 3.910 2.521 1.00 0.00 C ATOM 71 O ILE A 5 5.757 2.881 3.127 1.00 0.00 O ATOM 72 CB ILE A 5 7.095 4.315 0.350 1.00 0.00 C ATOM 73 CG1 ILE A 5 6.770 2.967 -0.275 1.00 0.00 C ATOM 74 CG2 ILE A 5 8.380 4.866 -0.297 1.00 0.00 C ATOM 75 CD1 ILE A 5 5.676 3.153 -1.329 1.00 0.00 C ATOM 0 H ILE A 5 8.080 2.206 1.392 1.00 0.00 H new ATOM 0 HA ILE A 5 7.787 5.026 2.289 1.00 0.00 H new ATOM 0 HB ILE A 5 6.264 5.002 0.189 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.663 2.539 -0.731 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.438 2.267 0.492 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.222 4.994 -1.368 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.629 5.828 0.151 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.199 4.166 -0.132 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.439 2.190 -1.781 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.783 3.563 -0.858 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.027 3.839 -2.100 1.00 0.00 H new ATOM 87 N CYS A 6 5.119 4.882 2.402 1.00 0.00 N ATOM 88 CA CYS A 6 3.778 4.764 3.022 1.00 0.00 C ATOM 89 C CYS A 6 2.727 5.399 2.113 1.00 0.00 C ATOM 90 O CYS A 6 2.673 6.602 1.983 1.00 0.00 O ATOM 91 CB CYS A 6 3.801 5.529 4.356 1.00 0.00 C ATOM 92 SG CYS A 6 3.996 4.564 5.875 1.00 0.00 S ATOM 0 H CYS A 6 5.288 5.753 1.899 1.00 0.00 H new ATOM 0 HA CYS A 6 3.533 3.713 3.176 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.613 6.254 4.313 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.872 6.094 4.435 1.00 0.00 H new ATOM 97 N ARG A 7 1.904 4.581 1.507 1.00 0.00 N ATOM 98 CA ARG A 7 0.860 5.134 0.606 1.00 0.00 C ATOM 99 C ARG A 7 -0.428 5.464 1.350 1.00 0.00 C ATOM 100 O ARG A 7 -1.100 4.583 1.851 1.00 0.00 O ATOM 101 CB ARG A 7 0.541 4.067 -0.451 1.00 0.00 C ATOM 102 CG ARG A 7 -0.401 4.665 -1.506 1.00 0.00 C ATOM 103 CD ARG A 7 -0.696 3.612 -2.578 1.00 0.00 C ATOM 104 NE ARG A 7 -1.759 4.133 -3.485 1.00 0.00 N ATOM 105 CZ ARG A 7 -2.651 3.310 -3.968 1.00 0.00 C ATOM 106 NH1 ARG A 7 -3.368 2.601 -3.140 1.00 0.00 N ATOM 107 NH2 ARG A 7 -2.797 3.225 -5.262 1.00 0.00 N ATOM 0 H ARG A 7 1.912 3.565 1.598 1.00 0.00 H new ATOM 0 HA ARG A 7 1.240 6.056 0.166 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.460 3.719 -0.923 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.076 3.200 0.019 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.329 4.993 -1.037 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.055 5.545 -1.960 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.207 3.388 -3.145 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.020 2.681 -2.113 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.789 5.124 -3.726 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.227 2.695 -2.134 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.069 1.953 -3.499 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.219 3.796 -5.879 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.489 2.588 -5.656 1.00 0.00 H new ATOM 121 N ASP A 8 -0.747 6.737 1.405 1.00 0.00 N ATOM 122 CA ASP A 8 -1.991 7.157 2.107 1.00 0.00 C ATOM 123 C ASP A 8 -3.076 7.492 1.080 1.00 0.00 C ATOM 124 O ASP A 8 -2.926 8.410 0.287 1.00 0.00 O ATOM 125 CB ASP A 8 -1.685 8.393 2.951 1.00 0.00 C ATOM 126 CG ASP A 8 -2.674 8.459 4.112 1.00 0.00 C ATOM 127 OD1 ASP A 8 -3.817 8.115 3.866 1.00 0.00 O ATOM 128 OD2 ASP A 8 -2.230 8.841 5.181 1.00 0.00 O ATOM 0 H ASP A 8 -0.200 7.494 0.995 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.346 6.349 2.746 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.664 8.348 3.329 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.760 9.293 2.341 1.00 0.00 H new ATOM 133 N GLU A 9 -4.156 6.742 1.118 1.00 0.00 N ATOM 134 CA GLU A 9 -5.268 6.981 0.160 1.00 0.00 C ATOM 135 C GLU A 9 -6.202 8.095 0.618 1.00 0.00 C ATOM 136 O GLU A 9 -7.175 8.396 -0.045 1.00 0.00 O ATOM 137 CB GLU A 9 -6.078 5.684 0.050 1.00 0.00 C ATOM 138 CG GLU A 9 -6.850 5.455 1.355 1.00 0.00 C ATOM 139 CD GLU A 9 -7.349 4.009 1.401 1.00 0.00 C ATOM 140 OE1 GLU A 9 -6.577 3.184 1.861 1.00 0.00 O ATOM 141 OE2 GLU A 9 -8.476 3.813 0.977 1.00 0.00 O ATOM 0 H GLU A 9 -4.308 5.976 1.774 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.838 7.283 -0.795 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.771 5.745 -0.790 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.413 4.842 -0.145 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.207 5.657 2.212 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.692 6.144 1.419 1.00 0.00 H new ATOM 148 N LYS A 10 -5.904 8.687 1.731 1.00 0.00 N ATOM 149 CA LYS A 10 -6.786 9.782 2.220 1.00 0.00 C ATOM 150 C LYS A 10 -6.409 11.079 1.544 1.00 0.00 C ATOM 151 O LYS A 10 -7.095 12.076 1.657 1.00 0.00 O ATOM 152 CB LYS A 10 -6.586 9.932 3.735 1.00 0.00 C ATOM 153 CG LYS A 10 -7.927 9.745 4.460 1.00 0.00 C ATOM 154 CD LYS A 10 -8.296 8.254 4.468 1.00 0.00 C ATOM 155 CE LYS A 10 -9.776 8.099 4.839 1.00 0.00 C ATOM 156 NZ LYS A 10 -10.583 7.741 3.638 1.00 0.00 N ATOM 0 H LYS A 10 -5.101 8.468 2.320 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.826 9.546 1.995 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.865 9.196 4.090 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.175 10.916 3.961 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.857 10.120 5.481 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.706 10.322 3.962 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.107 7.816 3.488 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.672 7.717 5.183 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.887 7.328 5.601 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.148 9.029 5.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.582 7.640 3.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.492 8.490 2.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.239 6.842 3.244 1.00 0.00 H new ATOM 170 N THR A 11 -5.318 11.037 0.856 1.00 0.00 N ATOM 171 CA THR A 11 -4.844 12.239 0.147 1.00 0.00 C ATOM 172 C THR A 11 -4.170 11.824 -1.144 1.00 0.00 C ATOM 173 O THR A 11 -4.007 12.617 -2.049 1.00 0.00 O ATOM 174 CB THR A 11 -3.824 12.961 1.031 1.00 0.00 C ATOM 175 OG1 THR A 11 -2.642 13.029 0.260 1.00 0.00 O ATOM 176 CG2 THR A 11 -3.446 12.100 2.242 1.00 0.00 C ATOM 0 H THR A 11 -4.727 10.212 0.753 1.00 0.00 H new ATOM 0 HA THR A 11 -5.685 12.897 -0.072 1.00 0.00 H new ATOM 0 HB THR A 11 -4.229 13.919 1.355 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.943 13.486 0.773 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.720 12.634 2.856 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.338 11.892 2.833 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.011 11.161 1.899 1.00 0.00 H new ATOM 184 N GLN A 12 -3.785 10.574 -1.195 1.00 0.00 N ATOM 185 CA GLN A 12 -3.115 10.052 -2.407 1.00 0.00 C ATOM 186 C GLN A 12 -1.692 10.535 -2.448 1.00 0.00 C ATOM 187 O GLN A 12 -1.177 10.874 -3.496 1.00 0.00 O ATOM 188 CB GLN A 12 -3.852 10.560 -3.657 1.00 0.00 C ATOM 189 CG GLN A 12 -3.746 9.502 -4.759 1.00 0.00 C ATOM 190 CD GLN A 12 -4.232 10.098 -6.081 1.00 0.00 C ATOM 191 OE1 GLN A 12 -3.578 9.993 -7.100 1.00 0.00 O ATOM 192 NE2 GLN A 12 -5.373 10.729 -6.109 1.00 0.00 N ATOM 0 H GLN A 12 -3.910 9.896 -0.443 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.131 8.962 -2.384 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.898 10.758 -3.424 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.417 11.501 -3.995 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.714 9.164 -4.857 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.344 8.629 -4.499 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.926 10.820 -5.257 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.712 11.131 -6.983 1.00 0.00 H new ATOM 201 N MET A 13 -1.082 10.560 -1.295 1.00 0.00 N ATOM 202 CA MET A 13 0.321 11.017 -1.211 1.00 0.00 C ATOM 203 C MET A 13 1.171 9.977 -0.519 1.00 0.00 C ATOM 204 O MET A 13 0.824 9.493 0.543 1.00 0.00 O ATOM 205 CB MET A 13 0.367 12.318 -0.395 1.00 0.00 C ATOM 206 CG MET A 13 1.808 12.838 -0.365 1.00 0.00 C ATOM 207 SD MET A 13 2.071 14.526 0.234 1.00 0.00 S ATOM 208 CE MET A 13 3.800 14.688 -0.284 1.00 0.00 C ATOM 0 H MET A 13 -1.502 10.281 -0.408 1.00 0.00 H new ATOM 0 HA MET A 13 0.706 11.180 -2.218 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.293 13.064 -0.838 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.010 12.139 0.619 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.397 12.164 0.257 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.211 12.772 -1.376 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.172 15.675 -0.008 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.400 13.923 0.208 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.869 14.564 -1.365 1.00 0.00 H new ATOM 218 N ILE A 14 2.266 9.643 -1.131 1.00 0.00 N ATOM 219 CA ILE A 14 3.152 8.639 -0.529 1.00 0.00 C ATOM 220 C ILE A 14 4.243 9.306 0.294 1.00 0.00 C ATOM 221 O ILE A 14 4.766 10.336 -0.086 1.00 0.00 O ATOM 222 CB ILE A 14 3.784 7.840 -1.655 1.00 0.00 C ATOM 223 CG1 ILE A 14 2.698 7.413 -2.638 1.00 0.00 C ATOM 224 CG2 ILE A 14 4.436 6.587 -1.050 1.00 0.00 C ATOM 225 CD1 ILE A 14 3.244 6.332 -3.569 1.00 0.00 C ATOM 0 H ILE A 14 2.580 10.026 -2.023 1.00 0.00 H new ATOM 0 HA ILE A 14 2.577 7.992 0.133 1.00 0.00 H new ATOM 0 HB ILE A 14 4.529 8.442 -2.175 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.831 7.036 -2.096 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.362 8.272 -3.219 1.00 0.00 H new ATOM 0 HG21 ILE A 14 4.897 5.998 -1.843 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.198 6.885 -0.330 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.676 5.988 -0.548 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.466 6.029 -4.270 1.00 0.00 H new ATOM 0 HD12 ILE A 14 4.098 6.725 -4.122 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.558 5.470 -2.981 1.00 0.00 H new ATOM 237 N TYR A 15 4.564 8.698 1.414 1.00 0.00 N ATOM 238 CA TYR A 15 5.619 9.267 2.295 1.00 0.00 C ATOM 239 C TYR A 15 6.782 8.290 2.461 1.00 0.00 C ATOM 240 O TYR A 15 6.702 7.149 2.052 1.00 0.00 O ATOM 241 CB TYR A 15 4.989 9.541 3.666 1.00 0.00 C ATOM 242 CG TYR A 15 3.767 10.443 3.483 1.00 0.00 C ATOM 243 CD1 TYR A 15 2.532 9.903 3.185 1.00 0.00 C ATOM 244 CD2 TYR A 15 3.885 11.812 3.608 1.00 0.00 C ATOM 245 CE1 TYR A 15 1.433 10.721 3.016 1.00 0.00 C ATOM 246 CE2 TYR A 15 2.787 12.629 3.439 1.00 0.00 C ATOM 247 CZ TYR A 15 1.552 12.091 3.141 1.00 0.00 C ATOM 248 OH TYR A 15 0.455 12.909 2.969 1.00 0.00 O ATOM 0 H TYR A 15 4.138 7.834 1.750 1.00 0.00 H new ATOM 0 HA TYR A 15 6.009 10.182 1.849 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.697 8.604 4.140 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.714 10.019 4.325 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.425 8.833 3.083 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.846 12.248 3.840 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.472 10.286 2.784 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.895 13.699 3.541 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.085 12.908 3.787 1.00 0.00 H new ATOM 258 N GLN A 16 7.847 8.760 3.063 1.00 0.00 N ATOM 259 CA GLN A 16 9.025 7.884 3.267 1.00 0.00 C ATOM 260 C GLN A 16 9.036 7.264 4.655 1.00 0.00 C ATOM 261 O GLN A 16 8.067 7.325 5.386 1.00 0.00 O ATOM 262 CB GLN A 16 10.284 8.746 3.111 1.00 0.00 C ATOM 263 CG GLN A 16 10.345 9.309 1.686 1.00 0.00 C ATOM 264 CD GLN A 16 11.807 9.421 1.252 1.00 0.00 C ATOM 265 OE1 GLN A 16 12.566 8.474 1.333 1.00 0.00 O ATOM 266 NE2 GLN A 16 12.245 10.559 0.787 1.00 0.00 N ATOM 0 H GLN A 16 7.944 9.711 3.419 1.00 0.00 H new ATOM 0 HA GLN A 16 8.989 7.076 2.536 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.272 9.561 3.835 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.173 8.150 3.316 1.00 0.00 H new ATOM 0 HG2 GLN A 16 9.799 8.660 1.002 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.866 10.287 1.648 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.614 11.358 0.716 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.218 10.650 0.494 1.00 0.00 H new ATOM 275 N GLN A 17 10.150 6.676 4.984 1.00 0.00 N ATOM 276 CA GLN A 17 10.287 6.031 6.314 1.00 0.00 C ATOM 277 C GLN A 17 10.424 7.068 7.434 1.00 0.00 C ATOM 278 O GLN A 17 11.076 8.079 7.267 1.00 0.00 O ATOM 279 CB GLN A 17 11.553 5.159 6.293 1.00 0.00 C ATOM 280 CG GLN A 17 11.549 4.242 7.515 1.00 0.00 C ATOM 281 CD GLN A 17 12.910 3.554 7.637 1.00 0.00 C ATOM 282 OE1 GLN A 17 13.187 2.579 6.967 1.00 0.00 O ATOM 283 NE2 GLN A 17 13.786 4.028 8.480 1.00 0.00 N ATOM 0 H GLN A 17 10.974 6.615 4.386 1.00 0.00 H new ATOM 0 HA GLN A 17 9.393 5.438 6.509 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.586 4.567 5.379 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.443 5.788 6.298 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.338 4.819 8.416 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.759 3.497 7.422 1.00 0.00 H new ATOM 0 HE21 GLN A 17 13.559 4.846 9.045 1.00 0.00 H new ATOM 0 HE22 GLN A 17 14.698 3.580 8.574 1.00 0.00 H new ATOM 292 N HIS A 18 9.790 6.794 8.554 1.00 0.00 N ATOM 293 CA HIS A 18 9.865 7.745 9.709 1.00 0.00 C ATOM 294 C HIS A 18 9.423 9.140 9.300 1.00 0.00 C ATOM 295 O HIS A 18 9.754 10.114 9.945 1.00 0.00 O ATOM 296 CB HIS A 18 11.319 7.813 10.214 1.00 0.00 C ATOM 297 CG HIS A 18 11.758 6.433 10.712 1.00 0.00 C ATOM 298 ND1 HIS A 18 12.931 6.123 11.010 1.00 0.00 N ATOM 299 CD2 HIS A 18 11.009 5.291 10.932 1.00 0.00 C ATOM 300 CE1 HIS A 18 13.011 4.917 11.394 1.00 0.00 C ATOM 301 NE2 HIS A 18 11.829 4.300 11.379 1.00 0.00 N ATOM 0 H HIS A 18 9.228 5.958 8.715 1.00 0.00 H new ATOM 0 HA HIS A 18 9.201 7.384 10.494 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.977 8.147 9.412 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.401 8.544 11.019 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.944 5.200 10.774 1.00 0.00 H new ATOM 0 HE1 HIS A 18 13.932 4.443 11.699 1.00 0.00 H new ATOM 0 HE2 HIS A 18 11.600 3.340 11.635 1.00 0.00 H new ATOM 309 N GLN A 19 8.681 9.210 8.235 1.00 0.00 N ATOM 310 CA GLN A 19 8.205 10.529 7.768 1.00 0.00 C ATOM 311 C GLN A 19 6.828 10.826 8.357 1.00 0.00 C ATOM 312 O GLN A 19 5.898 10.069 8.169 1.00 0.00 O ATOM 313 CB GLN A 19 8.103 10.480 6.240 1.00 0.00 C ATOM 314 CG GLN A 19 7.832 11.887 5.708 1.00 0.00 C ATOM 315 CD GLN A 19 9.080 12.401 4.987 1.00 0.00 C ATOM 316 OE1 GLN A 19 9.849 13.171 5.526 1.00 0.00 O ATOM 317 NE2 GLN A 19 9.319 11.997 3.769 1.00 0.00 N ATOM 0 H GLN A 19 8.386 8.412 7.672 1.00 0.00 H new ATOM 0 HA GLN A 19 8.897 11.310 8.084 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.027 10.089 5.814 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.303 9.804 5.939 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.983 11.873 5.025 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.570 12.555 6.529 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.677 11.350 3.311 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.148 12.328 3.275 1.00 0.00 H new ATOM 326 N SER A 20 6.723 11.924 9.058 1.00 0.00 N ATOM 327 CA SER A 20 5.416 12.278 9.665 1.00 0.00 C ATOM 328 C SER A 20 4.576 13.173 8.767 1.00 0.00 C ATOM 329 O SER A 20 5.060 14.138 8.208 1.00 0.00 O ATOM 330 CB SER A 20 5.690 13.029 10.973 1.00 0.00 C ATOM 331 OG SER A 20 6.680 13.986 10.624 1.00 0.00 O ATOM 0 H SER A 20 7.481 12.583 9.233 1.00 0.00 H new ATOM 0 HA SER A 20 4.859 11.355 9.826 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.788 13.509 11.353 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.045 12.355 11.753 1.00 0.00 H new ATOM 0 HG SER A 20 6.460 14.382 9.755 1.00 0.00 H new ATOM 337 N TRP A 21 3.321 12.825 8.648 1.00 0.00 N ATOM 338 CA TRP A 21 2.408 13.629 7.801 1.00 0.00 C ATOM 339 C TRP A 21 1.024 13.690 8.445 1.00 0.00 C ATOM 340 O TRP A 21 0.362 12.685 8.605 1.00 0.00 O ATOM 341 CB TRP A 21 2.325 13.002 6.386 1.00 0.00 C ATOM 342 CG TRP A 21 1.443 11.736 6.369 1.00 0.00 C ATOM 343 CD1 TRP A 21 0.142 11.736 6.075 1.00 0.00 C ATOM 344 CD2 TRP A 21 1.894 10.499 6.489 1.00 0.00 C ATOM 345 NE1 TRP A 21 -0.171 10.426 6.006 1.00 0.00 N ATOM 346 CE2 TRP A 21 0.883 9.579 6.254 1.00 0.00 C ATOM 347 CE3 TRP A 21 3.166 10.039 6.801 1.00 0.00 C ATOM 348 CZ2 TRP A 21 1.134 8.229 6.320 1.00 0.00 C ATOM 349 CZ3 TRP A 21 3.413 8.678 6.870 1.00 0.00 C ATOM 350 CH2 TRP A 21 2.398 7.777 6.630 1.00 0.00 C ATOM 0 H TRP A 21 2.894 12.018 9.103 1.00 0.00 H new ATOM 0 HA TRP A 21 2.793 14.645 7.711 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.922 13.735 5.687 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.328 12.751 6.041 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.508 12.586 5.927 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -1.110 10.092 5.788 1.00 0.00 H new ATOM 0 HE3 TRP A 21 3.963 10.743 6.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.340 7.522 6.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.403 8.322 7.112 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.594 6.716 6.685 1.00 0.00 H new ATOM 361 N LEU A 22 0.620 14.885 8.800 1.00 0.00 N ATOM 362 CA LEU A 22 -0.709 15.063 9.441 1.00 0.00 C ATOM 363 C LEU A 22 -1.843 15.029 8.425 1.00 0.00 C ATOM 364 O LEU A 22 -1.646 15.268 7.249 1.00 0.00 O ATOM 365 CB LEU A 22 -0.727 16.454 10.122 1.00 0.00 C ATOM 366 CG LEU A 22 0.060 16.433 11.455 1.00 0.00 C ATOM 367 CD1 LEU A 22 -0.773 15.745 12.546 1.00 0.00 C ATOM 368 CD2 LEU A 22 1.390 15.683 11.279 1.00 0.00 C ATOM 0 H LEU A 22 1.157 15.742 8.671 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.858 14.249 10.150 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.293 17.196 9.452 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.757 16.757 10.309 1.00 0.00 H new ATOM 0 HG LEU A 22 0.267 17.462 11.750 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.212 15.735 13.480 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.706 16.290 12.689 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.994 14.721 12.244 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.932 15.677 12.225 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.191 14.657 10.968 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.992 16.182 10.519 1.00 0.00 H new ATOM 380 N ARG A 23 -3.019 14.725 8.918 1.00 0.00 N ATOM 381 CA ARG A 23 -4.211 14.658 8.037 1.00 0.00 C ATOM 382 C ARG A 23 -5.394 15.392 8.705 1.00 0.00 C ATOM 383 O ARG A 23 -5.407 15.567 9.907 1.00 0.00 O ATOM 384 CB ARG A 23 -4.583 13.170 7.861 1.00 0.00 C ATOM 385 CG ARG A 23 -4.032 12.652 6.526 1.00 0.00 C ATOM 386 CD ARG A 23 -3.825 11.139 6.626 1.00 0.00 C ATOM 387 NE ARG A 23 -5.112 10.496 7.019 1.00 0.00 N ATOM 388 CZ ARG A 23 -5.103 9.277 7.491 1.00 0.00 C ATOM 389 NH1 ARG A 23 -3.996 8.587 7.432 1.00 0.00 N ATOM 390 NH2 ARG A 23 -6.200 8.790 8.004 1.00 0.00 N ATOM 0 H ARG A 23 -3.198 14.520 9.901 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.996 15.125 7.076 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.176 12.584 8.685 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.666 13.050 7.889 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.725 12.885 5.717 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.089 13.146 6.291 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.483 10.742 5.670 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.052 10.913 7.360 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.992 11.003 6.920 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.158 9.001 7.023 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.969 7.634 7.795 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.046 9.359 8.032 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.211 7.841 8.377 1.00 0.00 H new ATOM 404 N PRO A 24 -6.379 15.813 7.910 1.00 0.00 N ATOM 405 CA PRO A 24 -7.541 16.518 8.453 1.00 0.00 C ATOM 406 C PRO A 24 -8.237 15.699 9.539 1.00 0.00 C ATOM 407 O PRO A 24 -7.892 14.559 9.778 1.00 0.00 O ATOM 408 CB PRO A 24 -8.494 16.700 7.254 1.00 0.00 C ATOM 409 CG PRO A 24 -7.793 16.086 6.004 1.00 0.00 C ATOM 410 CD PRO A 24 -6.400 15.610 6.451 1.00 0.00 C ATOM 0 HA PRO A 24 -7.248 17.462 8.912 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.446 16.204 7.442 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.711 17.756 7.093 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.375 15.254 5.607 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.710 16.826 5.208 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.240 14.562 6.196 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.611 16.181 5.961 1.00 0.00 H new ATOM 418 N VAL A 25 -9.209 16.299 10.175 1.00 0.00 N ATOM 419 CA VAL A 25 -9.937 15.578 11.243 1.00 0.00 C ATOM 420 C VAL A 25 -11.085 14.761 10.664 1.00 0.00 C ATOM 421 O VAL A 25 -11.414 14.883 9.501 1.00 0.00 O ATOM 422 CB VAL A 25 -10.510 16.615 12.222 1.00 0.00 C ATOM 423 CG1 VAL A 25 -9.517 17.770 12.376 1.00 0.00 C ATOM 424 CG2 VAL A 25 -11.828 17.158 11.675 1.00 0.00 C ATOM 0 H VAL A 25 -9.524 17.253 9.997 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.249 14.899 11.747 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.681 16.144 13.190 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.921 18.507 13.070 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.572 17.388 12.762 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.350 18.238 11.406 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -12.235 17.893 12.369 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.654 17.629 10.708 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.538 16.339 11.557 1.00 0.00 H new ATOM 434 N LEU A 26 -11.674 13.940 11.489 1.00 0.00 N ATOM 435 CA LEU A 26 -12.797 13.110 11.007 1.00 0.00 C ATOM 436 C LEU A 26 -14.091 13.915 10.996 1.00 0.00 C ATOM 437 O LEU A 26 -14.570 14.306 9.950 1.00 0.00 O ATOM 438 CB LEU A 26 -12.982 11.875 11.941 1.00 0.00 C ATOM 439 CG LEU A 26 -12.038 11.936 13.162 1.00 0.00 C ATOM 440 CD1 LEU A 26 -12.554 12.978 14.165 1.00 0.00 C ATOM 441 CD2 LEU A 26 -12.029 10.565 13.841 1.00 0.00 C ATOM 0 H LEU A 26 -11.423 13.813 12.470 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.568 12.781 9.993 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.016 11.829 12.282 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.791 10.961 11.378 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.035 12.210 12.835 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -11.885 13.018 15.025 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.589 13.957 13.687 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.555 12.700 14.496 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.366 10.592 14.706 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.039 10.313 14.165 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.676 9.812 13.136 1.00 0.00 H new ATOM 453 N ARG A 27 -14.631 14.144 12.162 1.00 0.00 N ATOM 454 CA ARG A 27 -15.898 14.923 12.247 1.00 0.00 C ATOM 455 C ARG A 27 -15.860 15.902 13.418 1.00 0.00 C ATOM 456 O ARG A 27 -16.686 16.790 13.510 1.00 0.00 O ATOM 457 CB ARG A 27 -17.059 13.938 12.465 1.00 0.00 C ATOM 458 CG ARG A 27 -16.991 12.837 11.403 1.00 0.00 C ATOM 459 CD ARG A 27 -18.363 12.170 11.282 1.00 0.00 C ATOM 460 NE ARG A 27 -18.280 11.071 10.279 1.00 0.00 N ATOM 461 CZ ARG A 27 -19.097 10.058 10.369 1.00 0.00 C ATOM 462 NH1 ARG A 27 -19.004 9.262 11.399 1.00 0.00 N ATOM 463 NH2 ARG A 27 -19.980 9.874 9.425 1.00 0.00 N ATOM 0 H ARG A 27 -14.252 13.827 13.054 1.00 0.00 H new ATOM 0 HA ARG A 27 -16.029 15.489 11.324 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -17.000 13.502 13.462 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -18.013 14.462 12.402 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -16.692 13.259 10.443 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -16.237 12.099 11.675 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -18.676 11.775 12.248 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -19.112 12.901 10.978 1.00 0.00 H new ATOM 0 HE ARG A 27 -17.590 11.110 9.529 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -18.301 9.437 12.117 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -19.634 8.465 11.486 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -20.023 10.517 8.634 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -20.627 9.087 9.478 1.00 0.00 H new ATOM 477 N SER A 28 -14.901 15.724 14.291 1.00 0.00 N ATOM 478 CA SER A 28 -14.795 16.632 15.458 1.00 0.00 C ATOM 479 C SER A 28 -13.754 17.723 15.207 1.00 0.00 C ATOM 480 O SER A 28 -13.959 18.601 14.393 1.00 0.00 O ATOM 481 CB SER A 28 -14.358 15.797 16.669 1.00 0.00 C ATOM 482 OG SER A 28 -15.534 15.098 17.050 1.00 0.00 O ATOM 0 H SER A 28 -14.193 14.991 14.241 1.00 0.00 H new ATOM 0 HA SER A 28 -15.759 17.110 15.633 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.552 15.110 16.410 1.00 0.00 H new ATOM 0 HB3 SER A 28 -13.990 16.429 17.477 1.00 0.00 H new ATOM 0 HG SER A 28 -15.341 14.532 17.826 1.00 0.00 H new ATOM 488 N ASN A 29 -12.659 17.648 15.916 1.00 0.00 N ATOM 489 CA ASN A 29 -11.597 18.670 15.733 1.00 0.00 C ATOM 490 C ASN A 29 -10.222 18.079 16.020 1.00 0.00 C ATOM 491 O ASN A 29 -9.265 18.797 16.231 1.00 0.00 O ATOM 492 CB ASN A 29 -11.853 19.818 16.721 1.00 0.00 C ATOM 493 CG ASN A 29 -11.873 21.147 15.961 1.00 0.00 C ATOM 494 OD1 ASN A 29 -12.641 21.337 15.039 1.00 0.00 O ATOM 495 ND2 ASN A 29 -11.046 22.092 16.317 1.00 0.00 N ATOM 0 H ASN A 29 -12.458 16.927 16.609 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.619 19.025 14.703 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.802 19.666 17.235 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.076 19.835 17.485 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.047 22.984 15.822 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -10.399 21.939 17.090 1.00 0.00 H new ATOM 502 N ARG A 30 -10.150 16.778 16.027 1.00 0.00 N ATOM 503 CA ARG A 30 -8.859 16.118 16.295 1.00 0.00 C ATOM 504 C ARG A 30 -8.015 16.024 15.041 1.00 0.00 C ATOM 505 O ARG A 30 -8.523 15.822 13.961 1.00 0.00 O ATOM 506 CB ARG A 30 -9.157 14.706 16.781 1.00 0.00 C ATOM 507 CG ARG A 30 -9.871 14.800 18.117 1.00 0.00 C ATOM 508 CD ARG A 30 -8.949 14.304 19.224 1.00 0.00 C ATOM 509 NE ARG A 30 -8.841 12.820 19.142 1.00 0.00 N ATOM 510 CZ ARG A 30 -9.115 12.098 20.195 1.00 0.00 C ATOM 511 NH1 ARG A 30 -8.233 12.021 21.154 1.00 0.00 N ATOM 512 NH2 ARG A 30 -10.262 11.476 20.254 1.00 0.00 N ATOM 0 H ARG A 30 -10.935 16.149 15.858 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.308 16.699 17.035 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.777 14.178 16.056 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.233 14.137 16.884 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.167 15.831 18.311 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.784 14.205 18.096 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.963 14.759 19.124 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.339 14.599 20.198 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.556 12.372 18.271 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.347 12.520 21.073 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.430 11.462 21.984 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.927 11.559 19.485 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.493 10.908 21.069 1.00 0.00 H new ATOM 526 N VAL A 31 -6.741 16.159 15.211 1.00 0.00 N ATOM 527 CA VAL A 31 -5.838 16.080 14.032 1.00 0.00 C ATOM 528 C VAL A 31 -5.329 14.653 13.854 1.00 0.00 C ATOM 529 O VAL A 31 -4.999 13.987 14.815 1.00 0.00 O ATOM 530 CB VAL A 31 -4.642 17.028 14.258 1.00 0.00 C ATOM 531 CG1 VAL A 31 -5.162 18.389 14.730 1.00 0.00 C ATOM 532 CG2 VAL A 31 -3.716 16.447 15.328 1.00 0.00 C ATOM 0 H VAL A 31 -6.281 16.320 16.107 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.385 16.372 13.135 1.00 0.00 H new ATOM 0 HB VAL A 31 -4.090 17.142 13.325 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.321 19.064 14.892 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -5.823 18.809 13.972 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.712 18.265 15.663 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.873 17.120 15.484 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.266 16.332 16.262 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.348 15.474 15.002 1.00 0.00 H new ATOM 542 N GLU A 32 -5.281 14.198 12.631 1.00 0.00 N ATOM 543 CA GLU A 32 -4.797 12.819 12.400 1.00 0.00 C ATOM 544 C GLU A 32 -3.302 12.787 12.182 1.00 0.00 C ATOM 545 O GLU A 32 -2.800 13.316 11.210 1.00 0.00 O ATOM 546 CB GLU A 32 -5.473 12.255 11.149 1.00 0.00 C ATOM 547 CG GLU A 32 -6.778 11.564 11.546 1.00 0.00 C ATOM 548 CD GLU A 32 -7.594 11.265 10.287 1.00 0.00 C ATOM 549 OE1 GLU A 32 -7.333 10.223 9.708 1.00 0.00 O ATOM 550 OE2 GLU A 32 -8.433 12.094 9.976 1.00 0.00 O ATOM 0 H GLU A 32 -5.553 14.718 11.796 1.00 0.00 H new ATOM 0 HA GLU A 32 -5.038 12.226 13.282 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.674 13.056 10.438 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.810 11.547 10.652 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -6.565 10.640 12.083 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -7.350 12.201 12.221 1.00 0.00 H new ATOM 557 N TYR A 33 -2.616 12.168 13.088 1.00 0.00 N ATOM 558 CA TYR A 33 -1.156 12.080 12.963 1.00 0.00 C ATOM 559 C TYR A 33 -0.808 10.767 12.323 1.00 0.00 C ATOM 560 O TYR A 33 -1.196 9.737 12.817 1.00 0.00 O ATOM 561 CB TYR A 33 -0.553 12.111 14.371 1.00 0.00 C ATOM 562 CG TYR A 33 0.859 12.708 14.327 1.00 0.00 C ATOM 563 CD1 TYR A 33 1.862 12.083 13.614 1.00 0.00 C ATOM 564 CD2 TYR A 33 1.153 13.869 15.015 1.00 0.00 C ATOM 565 CE1 TYR A 33 3.136 12.610 13.589 1.00 0.00 C ATOM 566 CE2 TYR A 33 2.428 14.395 14.990 1.00 0.00 C ATOM 567 CZ TYR A 33 3.430 13.769 14.276 1.00 0.00 C ATOM 568 OH TYR A 33 4.705 14.296 14.249 1.00 0.00 O ATOM 0 H TYR A 33 -3.011 11.718 13.914 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.773 12.905 12.363 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.186 12.702 15.033 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.517 11.102 14.782 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.647 11.174 13.071 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.378 14.369 15.577 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.911 12.110 13.026 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.644 15.303 15.533 1.00 0.00 H new ATOM 0 HH TYR A 33 4.732 15.115 14.787 1.00 0.00 H new ATOM 578 N CYS A 34 -0.102 10.813 11.228 1.00 0.00 N ATOM 579 CA CYS A 34 0.267 9.544 10.555 1.00 0.00 C ATOM 580 C CYS A 34 1.715 9.555 10.094 1.00 0.00 C ATOM 581 O CYS A 34 2.090 10.328 9.234 1.00 0.00 O ATOM 582 CB CYS A 34 -0.648 9.357 9.340 1.00 0.00 C ATOM 583 SG CYS A 34 -2.175 8.418 9.600 1.00 0.00 S ATOM 0 H CYS A 34 0.231 11.665 10.777 1.00 0.00 H new ATOM 0 HA CYS A 34 0.149 8.725 11.265 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.917 10.344 8.963 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.074 8.862 8.557 1.00 0.00 H new ATOM 588 N TRP A 35 2.504 8.685 10.686 1.00 0.00 N ATOM 589 CA TRP A 35 3.939 8.607 10.314 1.00 0.00 C ATOM 590 C TRP A 35 4.332 7.178 9.993 1.00 0.00 C ATOM 591 O TRP A 35 3.807 6.248 10.559 1.00 0.00 O ATOM 592 CB TRP A 35 4.779 9.091 11.502 1.00 0.00 C ATOM 593 CG TRP A 35 5.228 7.882 12.337 1.00 0.00 C ATOM 594 CD1 TRP A 35 6.321 7.187 12.082 1.00 0.00 C ATOM 595 CD2 TRP A 35 4.619 7.430 13.420 1.00 0.00 C ATOM 596 NE1 TRP A 35 6.368 6.282 13.068 1.00 0.00 N ATOM 597 CE2 TRP A 35 5.322 6.367 13.967 1.00 0.00 C ATOM 598 CE3 TRP A 35 3.450 7.858 14.035 1.00 0.00 C ATOM 599 CZ2 TRP A 35 4.868 5.747 15.113 1.00 0.00 C ATOM 600 CZ3 TRP A 35 3.000 7.232 15.183 1.00 0.00 C ATOM 601 CH2 TRP A 35 3.709 6.178 15.720 1.00 0.00 C ATOM 0 H TRP A 35 2.208 8.030 11.409 1.00 0.00 H new ATOM 0 HA TRP A 35 4.112 9.228 9.435 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.648 9.644 11.146 1.00 0.00 H new ATOM 0 HB3 TRP A 35 4.197 9.776 12.118 1.00 0.00 H new ATOM 0 HD1 TRP A 35 7.017 7.318 11.266 1.00 0.00 H new ATOM 0 HE1 TRP A 35 7.112 5.589 13.149 1.00 0.00 H new ATOM 0 HE3 TRP A 35 2.891 8.682 13.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 5.423 4.922 15.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 2.092 7.569 15.660 1.00 0.00 H new ATOM 0 HH2 TRP A 35 3.355 5.690 16.617 1.00 0.00 H new ATOM 612 N CYS A 36 5.263 7.033 9.094 1.00 0.00 N ATOM 613 CA CYS A 36 5.711 5.671 8.714 1.00 0.00 C ATOM 614 C CYS A 36 6.742 5.117 9.687 1.00 0.00 C ATOM 615 O CYS A 36 7.825 5.643 9.808 1.00 0.00 O ATOM 616 CB CYS A 36 6.370 5.758 7.340 1.00 0.00 C ATOM 617 SG CYS A 36 5.997 4.455 6.140 1.00 0.00 S ATOM 0 H CYS A 36 5.731 7.798 8.608 1.00 0.00 H new ATOM 0 HA CYS A 36 4.842 5.013 8.719 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.091 6.713 6.895 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.450 5.778 7.487 1.00 0.00 H new ATOM 622 N ASN A 37 6.391 4.057 10.358 1.00 0.00 N ATOM 623 CA ASN A 37 7.352 3.467 11.319 1.00 0.00 C ATOM 624 C ASN A 37 8.262 2.490 10.588 1.00 0.00 C ATOM 625 O ASN A 37 9.358 2.205 11.024 1.00 0.00 O ATOM 626 CB ASN A 37 6.565 2.709 12.408 1.00 0.00 C ATOM 627 CG ASN A 37 7.534 2.219 13.492 1.00 0.00 C ATOM 628 OD1 ASN A 37 8.623 1.764 13.208 1.00 0.00 O ATOM 629 ND2 ASN A 37 7.175 2.290 14.745 1.00 0.00 N ATOM 0 H ASN A 37 5.492 3.581 10.282 1.00 0.00 H new ATOM 0 HA ASN A 37 7.953 4.255 11.772 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.811 3.362 12.848 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.037 1.863 11.968 1.00 0.00 H new ATOM 0 HD21 ASN A 37 7.808 1.965 15.476 1.00 0.00 H new ATOM 0 HD22 ASN A 37 6.262 2.671 14.993 1.00 0.00 H new ATOM 636 N SER A 38 7.786 2.004 9.470 1.00 0.00 N ATOM 637 CA SER A 38 8.596 1.046 8.684 1.00 0.00 C ATOM 638 C SER A 38 7.939 0.758 7.334 1.00 0.00 C ATOM 639 O SER A 38 8.526 0.125 6.479 1.00 0.00 O ATOM 640 CB SER A 38 8.693 -0.267 9.476 1.00 0.00 C ATOM 641 OG SER A 38 7.350 -0.715 9.571 1.00 0.00 O ATOM 0 H SER A 38 6.874 2.232 9.075 1.00 0.00 H new ATOM 0 HA SER A 38 9.583 1.474 8.508 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.321 -0.996 8.964 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.130 -0.107 10.462 1.00 0.00 H new ATOM 0 HG SER A 38 7.321 -1.560 10.067 1.00 0.00 H new ATOM 647 N GLY A 39 6.729 1.236 7.172 1.00 0.00 N ATOM 648 CA GLY A 39 6.005 1.005 5.882 1.00 0.00 C ATOM 649 C GLY A 39 4.550 0.618 6.154 1.00 0.00 C ATOM 650 O GLY A 39 3.811 0.295 5.244 1.00 0.00 O ATOM 0 H GLY A 39 6.214 1.772 7.871 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.041 1.906 5.270 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.499 0.216 5.316 1.00 0.00 H new ATOM 654 N ARG A 40 4.173 0.661 7.407 1.00 0.00 N ATOM 655 CA ARG A 40 2.774 0.304 7.780 1.00 0.00 C ATOM 656 C ARG A 40 1.995 1.547 8.172 1.00 0.00 C ATOM 657 O ARG A 40 0.909 1.462 8.710 1.00 0.00 O ATOM 658 CB ARG A 40 2.827 -0.642 8.990 1.00 0.00 C ATOM 659 CG ARG A 40 3.572 0.055 10.136 1.00 0.00 C ATOM 660 CD ARG A 40 3.789 -0.939 11.280 1.00 0.00 C ATOM 661 NE ARG A 40 2.495 -1.163 11.983 1.00 0.00 N ATOM 662 CZ ARG A 40 2.296 -2.290 12.610 1.00 0.00 C ATOM 663 NH1 ARG A 40 2.616 -3.406 12.016 1.00 0.00 N ATOM 664 NH2 ARG A 40 1.785 -2.262 13.810 1.00 0.00 N ATOM 0 H ARG A 40 4.775 0.928 8.186 1.00 0.00 H new ATOM 0 HA ARG A 40 2.283 -0.169 6.930 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.818 -0.909 9.304 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.333 -1.569 8.721 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.531 0.435 9.783 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.999 0.913 10.488 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.174 -1.882 10.891 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.534 -0.554 11.977 1.00 0.00 H new ATOM 0 HE ARG A 40 1.772 -0.443 11.974 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.014 -3.388 11.077 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.468 -4.297 12.490 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.548 -1.369 14.243 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.622 -3.133 14.315 1.00 0.00 H new ATOM 678 N ALA A 41 2.567 2.681 7.897 1.00 0.00 N ATOM 679 CA ALA A 41 1.886 3.947 8.243 1.00 0.00 C ATOM 680 C ALA A 41 1.311 3.887 9.650 1.00 0.00 C ATOM 681 O ALA A 41 0.210 3.417 9.856 1.00 0.00 O ATOM 682 CB ALA A 41 0.739 4.194 7.247 1.00 0.00 C ATOM 0 H ALA A 41 3.477 2.783 7.447 1.00 0.00 H new ATOM 0 HA ALA A 41 2.615 4.756 8.195 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.234 5.127 7.498 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.142 4.260 6.237 1.00 0.00 H new ATOM 0 HB3 ALA A 41 0.027 3.370 7.300 1.00 0.00 H new ATOM 688 N GLN A 42 2.071 4.366 10.591 1.00 0.00 N ATOM 689 CA GLN A 42 1.599 4.355 11.994 1.00 0.00 C ATOM 690 C GLN A 42 0.823 5.632 12.241 1.00 0.00 C ATOM 691 O GLN A 42 1.138 6.644 11.655 1.00 0.00 O ATOM 692 CB GLN A 42 2.836 4.333 12.906 1.00 0.00 C ATOM 693 CG GLN A 42 2.740 3.156 13.882 1.00 0.00 C ATOM 694 CD GLN A 42 1.607 3.408 14.878 1.00 0.00 C ATOM 695 OE1 GLN A 42 0.454 3.509 14.510 1.00 0.00 O ATOM 696 NE2 GLN A 42 1.892 3.513 16.147 1.00 0.00 N ATOM 0 H GLN A 42 2.999 4.764 10.446 1.00 0.00 H new ATOM 0 HA GLN A 42 0.966 3.490 12.192 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.741 4.246 12.305 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.909 5.270 13.458 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.558 2.231 13.335 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.684 3.032 14.413 1.00 0.00 H new ATOM 0 HE21 GLN A 42 2.859 3.429 16.461 1.00 0.00 H new ATOM 0 HE22 GLN A 42 1.148 3.679 16.825 1.00 0.00 H new ATOM 705 N CYS A 43 -0.186 5.592 13.084 1.00 0.00 N ATOM 706 CA CYS A 43 -0.936 6.855 13.308 1.00 0.00 C ATOM 707 C CYS A 43 -1.569 6.981 14.686 1.00 0.00 C ATOM 708 O CYS A 43 -1.764 6.016 15.399 1.00 0.00 O ATOM 709 CB CYS A 43 -2.049 6.933 12.248 1.00 0.00 C ATOM 710 SG CYS A 43 -1.564 6.719 10.513 1.00 0.00 S ATOM 0 H CYS A 43 -0.506 4.774 13.602 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.215 7.669 13.233 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.795 6.174 12.486 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.539 7.902 12.344 1.00 0.00 H new ATOM 715 N HIS A 44 -1.879 8.217 15.010 1.00 0.00 N ATOM 716 CA HIS A 44 -2.510 8.540 16.316 1.00 0.00 C ATOM 717 C HIS A 44 -3.272 9.845 16.179 1.00 0.00 C ATOM 718 O HIS A 44 -3.295 10.428 15.113 1.00 0.00 O ATOM 719 CB HIS A 44 -1.418 8.682 17.403 1.00 0.00 C ATOM 720 CG HIS A 44 -0.590 9.960 17.186 1.00 0.00 C ATOM 721 ND1 HIS A 44 0.631 9.976 16.916 1.00 0.00 N ATOM 722 CD2 HIS A 44 -0.964 11.294 17.274 1.00 0.00 C ATOM 723 CE1 HIS A 44 1.073 11.163 16.822 1.00 0.00 C ATOM 724 NE2 HIS A 44 0.125 12.078 17.037 1.00 0.00 N ATOM 0 H HIS A 44 -1.715 9.024 14.408 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.193 7.742 16.606 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.882 8.708 18.389 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.763 7.811 17.382 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.958 11.653 17.495 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.101 11.405 16.594 1.00 0.00 H new ATOM 0 HE2 HIS A 44 0.197 13.095 17.027 1.00 0.00 H new ATOM 732 N SER A 45 -3.886 10.288 17.238 1.00 0.00 N ATOM 733 CA SER A 45 -4.643 11.567 17.131 1.00 0.00 C ATOM 734 C SER A 45 -4.630 12.364 18.427 1.00 0.00 C ATOM 735 O SER A 45 -5.138 11.924 19.440 1.00 0.00 O ATOM 736 CB SER A 45 -6.098 11.236 16.777 1.00 0.00 C ATOM 737 OG SER A 45 -6.647 12.481 16.368 1.00 0.00 O ATOM 0 H SER A 45 -3.899 9.835 18.152 1.00 0.00 H new ATOM 0 HA SER A 45 -4.165 12.176 16.364 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.156 10.494 15.981 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.633 10.826 17.634 1.00 0.00 H new ATOM 0 HG SER A 45 -5.962 13.002 15.898 1.00 0.00 H new ATOM 743 N VAL A 46 -4.040 13.531 18.357 1.00 0.00 N ATOM 744 CA VAL A 46 -3.964 14.408 19.549 1.00 0.00 C ATOM 745 C VAL A 46 -4.885 15.637 19.314 1.00 0.00 C ATOM 746 O VAL A 46 -4.816 16.242 18.266 1.00 0.00 O ATOM 747 CB VAL A 46 -2.509 14.895 19.684 1.00 0.00 C ATOM 748 CG1 VAL A 46 -2.300 15.478 21.082 1.00 0.00 C ATOM 749 CG2 VAL A 46 -1.562 13.705 19.479 1.00 0.00 C ATOM 0 H VAL A 46 -3.606 13.910 17.515 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.275 13.875 20.447 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.303 15.661 18.937 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.271 15.824 21.182 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.981 16.316 21.232 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.499 14.710 21.830 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.529 14.041 19.573 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.766 12.944 20.232 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.717 13.283 18.486 1.00 0.00 H new ATOM 759 N PRO A 47 -5.736 16.004 20.279 1.00 0.00 N ATOM 760 CA PRO A 47 -6.614 17.153 20.083 1.00 0.00 C ATOM 761 C PRO A 47 -5.829 18.428 19.837 1.00 0.00 C ATOM 762 O PRO A 47 -4.628 18.475 20.023 1.00 0.00 O ATOM 763 CB PRO A 47 -7.399 17.301 21.390 1.00 0.00 C ATOM 764 CG PRO A 47 -6.891 16.192 22.364 1.00 0.00 C ATOM 765 CD PRO A 47 -5.868 15.339 21.590 1.00 0.00 C ATOM 0 HA PRO A 47 -7.253 16.996 19.214 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.246 18.291 21.821 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.469 17.194 21.210 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.432 16.636 23.247 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.720 15.576 22.712 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -4.912 15.299 22.111 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.214 14.311 21.479 1.00 0.00 H new