USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 470 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 26 GLN :FLIP amide:sc= -2.89! C(o=-7.4!,f=-2.9!) USER MOD Set 1.2: A 55 GLN :FLIP amide:sc= -0.0227 F(o=-7.1!,f=-2.9) USER MOD Set 2.1: A 40 GLN : amide:sc= 0.823 K(o=1.8,f=-1.7) USER MOD Set 2.2: A 43 ASN : amide:sc= 0.985 K(o=1.8,f=-1.1) USER MOD Set 3.1: A 21 ASN : amide:sc= -0.323 K(o=-0.77,f=-6.2!) USER MOD Set 3.2: A 52 ASN :FLIP amide:sc= -0.451 F(o=-2.7,f=-0.77) USER MOD Single : A 1 VAL N :NH3+ -145:sc= -0.0917 (180deg=-0.666) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.391 X(o=-0.39,f=-0.087) USER MOD Single : A 7 LYS NZ :NH3+ 167:sc= -0.0183 (180deg=-0.251) USER MOD Single : A 9 MET CE :methyl -173:sc= -0.671 (180deg=-0.81) USER MOD Single : A 11 ASN : amide:sc= -0.0876 K(o=-0.088,f=-1.6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.27 K(o=0.27,f=-2.3!) USER MOD Single : A 24 ASN : amide:sc= -0.36 K(o=-0.36,f=-7.9!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -131:sc= 1.79 (180deg=-2.39) USER MOD Single : A 33 SER OG : rot 72:sc= 1.25 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -90:sc= 0.719 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -179:sc= 0.655 (180deg=0.642) USER MOD Single : A 58 LYS NZ :NH3+ -168:sc= 2.05 (180deg=1.69) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.352 20.059 -3.341 1.00 0.00 N ATOM 2 CA VAL A 1 6.331 19.796 -2.284 1.00 0.00 C ATOM 3 C VAL A 1 6.376 20.924 -1.253 1.00 0.00 C ATOM 4 O VAL A 1 7.417 21.162 -0.632 1.00 0.00 O ATOM 5 CB VAL A 1 6.626 18.448 -1.601 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.502 18.112 -0.611 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.726 17.332 -2.657 1.00 0.00 C ATOM 0 H1 VAL A 1 6.993 19.731 -4.260 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.547 21.079 -3.389 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.229 19.550 -3.111 1.00 0.00 H new ATOM 0 HA VAL A 1 5.339 19.754 -2.733 1.00 0.00 H new ATOM 0 HB VAL A 1 7.573 18.523 -1.067 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.714 17.157 -0.130 1.00 0.00 H new ATOM 0 HG12 VAL A 1 5.438 18.894 0.146 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.554 18.046 -1.145 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.935 16.382 -2.164 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.784 17.259 -3.200 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.530 17.563 -3.355 1.00 0.00 H new ATOM 17 N ASP A 2 5.243 21.612 -1.075 1.00 0.00 N ATOM 18 CA ASP A 2 5.163 22.713 -0.116 1.00 0.00 C ATOM 19 C ASP A 2 5.191 22.175 1.319 1.00 0.00 C ATOM 20 O ASP A 2 6.198 22.316 2.018 1.00 0.00 O ATOM 21 CB ASP A 2 3.878 23.528 -0.352 1.00 0.00 C ATOM 22 CG ASP A 2 3.903 24.174 -1.742 1.00 0.00 C ATOM 23 OD1 ASP A 2 4.750 25.024 -1.966 1.00 0.00 O ATOM 24 OD2 ASP A 2 3.075 23.807 -2.562 1.00 0.00 O ATOM 0 H ASP A 2 4.376 21.426 -1.579 1.00 0.00 H new ATOM 0 HA ASP A 2 6.025 23.364 -0.260 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.007 22.880 -0.261 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.783 24.299 0.413 1.00 0.00 H new ATOM 29 N ASN A 3 4.081 21.558 1.748 1.00 0.00 N ATOM 30 CA ASN A 3 3.979 21.000 3.100 1.00 0.00 C ATOM 31 C ASN A 3 4.438 19.538 3.125 1.00 0.00 C ATOM 32 O ASN A 3 5.399 19.199 3.822 1.00 0.00 O ATOM 33 CB ASN A 3 2.528 21.101 3.601 1.00 0.00 C ATOM 34 CG ASN A 3 2.070 22.562 3.631 1.00 0.00 C ATOM 35 OD1 ASN A 3 2.796 23.437 4.103 1.00 0.00 O ATOM 36 ND2 ASN A 3 0.897 22.878 3.154 1.00 0.00 N ATOM 0 H ASN A 3 3.244 21.434 1.178 1.00 0.00 H new ATOM 0 HA ASN A 3 4.630 21.576 3.758 1.00 0.00 H new ATOM 0 HB2 ASN A 3 1.872 20.522 2.951 1.00 0.00 H new ATOM 0 HB3 ASN A 3 2.451 20.669 4.599 1.00 0.00 H new ATOM 0 HD21 ASN A 3 0.583 23.848 3.173 1.00 0.00 H new ATOM 0 HD22 ASN A 3 0.294 22.155 2.762 1.00 0.00 H new ATOM 43 N LYS A 4 3.739 18.679 2.369 1.00 0.00 N ATOM 44 CA LYS A 4 4.068 17.246 2.311 1.00 0.00 C ATOM 45 C LYS A 4 3.264 16.562 1.194 1.00 0.00 C ATOM 46 O LYS A 4 2.146 16.984 0.882 1.00 0.00 O ATOM 47 CB LYS A 4 3.746 16.588 3.668 1.00 0.00 C ATOM 48 CG LYS A 4 4.393 15.195 3.771 1.00 0.00 C ATOM 49 CD LYS A 4 5.901 15.331 4.048 1.00 0.00 C ATOM 50 CE LYS A 4 6.507 13.951 4.330 1.00 0.00 C ATOM 51 NZ LYS A 4 7.969 14.095 4.587 1.00 0.00 N ATOM 0 H LYS A 4 2.944 18.950 1.790 1.00 0.00 H new ATOM 0 HA LYS A 4 5.131 17.132 2.097 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.107 17.222 4.478 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.666 16.501 3.787 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.919 14.623 4.569 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.234 14.642 2.845 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.397 15.787 3.191 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.065 15.991 4.900 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.018 13.496 5.192 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.339 13.288 3.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.382 13.160 4.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.429 14.512 3.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.118 14.714 5.410 1.00 0.00 H new ATOM 65 N PHE A 5 3.839 15.504 0.601 1.00 0.00 N ATOM 66 CA PHE A 5 3.169 14.763 -0.483 1.00 0.00 C ATOM 67 C PHE A 5 2.147 13.765 0.077 1.00 0.00 C ATOM 68 O PHE A 5 2.191 12.565 -0.210 1.00 0.00 O ATOM 69 CB PHE A 5 4.205 14.060 -1.391 1.00 0.00 C ATOM 70 CG PHE A 5 5.246 13.324 -0.566 1.00 0.00 C ATOM 71 CD1 PHE A 5 6.354 14.019 -0.060 1.00 0.00 C ATOM 72 CD2 PHE A 5 5.116 11.948 -0.321 1.00 0.00 C ATOM 73 CE1 PHE A 5 7.324 13.345 0.688 1.00 0.00 C ATOM 74 CE2 PHE A 5 6.088 11.276 0.430 1.00 0.00 C ATOM 75 CZ PHE A 5 7.192 11.976 0.934 1.00 0.00 C ATOM 0 H PHE A 5 4.760 15.143 0.850 1.00 0.00 H new ATOM 0 HA PHE A 5 2.623 15.481 -1.095 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.697 13.357 -2.051 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.695 14.797 -2.027 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.458 15.077 -0.249 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.266 11.408 -0.712 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.176 13.883 1.076 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.987 10.218 0.621 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.942 11.457 1.513 1.00 0.00 H new ATOM 85 N ASN A 6 1.215 14.294 0.872 1.00 0.00 N ATOM 86 CA ASN A 6 0.157 13.483 1.481 1.00 0.00 C ATOM 87 C ASN A 6 -0.774 12.893 0.414 1.00 0.00 C ATOM 88 O ASN A 6 -1.283 11.780 0.576 1.00 0.00 O ATOM 89 CB ASN A 6 -0.670 14.349 2.446 1.00 0.00 C ATOM 90 CG ASN A 6 0.227 14.959 3.526 1.00 0.00 C ATOM 91 OD1 ASN A 6 1.019 14.255 4.154 1.00 0.00 O ATOM 92 ND2 ASN A 6 0.150 16.237 3.776 1.00 0.00 N ATOM 0 H ASN A 6 1.171 15.285 1.110 1.00 0.00 H new ATOM 0 HA ASN A 6 0.630 12.664 2.022 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.172 15.142 1.892 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.448 13.743 2.911 1.00 0.00 H new ATOM 0 HD21 ASN A 6 0.746 16.653 4.492 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.506 16.820 3.256 1.00 0.00 H new ATOM 99 N LYS A 7 -1.005 13.661 -0.661 1.00 0.00 N ATOM 100 CA LYS A 7 -1.899 13.237 -1.749 1.00 0.00 C ATOM 101 C LYS A 7 -1.485 11.877 -2.318 1.00 0.00 C ATOM 102 O LYS A 7 -2.322 10.980 -2.465 1.00 0.00 O ATOM 103 CB LYS A 7 -1.884 14.294 -2.865 1.00 0.00 C ATOM 104 CG LYS A 7 -2.976 13.989 -3.904 1.00 0.00 C ATOM 105 CD LYS A 7 -4.362 14.298 -3.311 1.00 0.00 C ATOM 106 CE LYS A 7 -5.441 14.146 -4.386 1.00 0.00 C ATOM 107 NZ LYS A 7 -5.486 12.732 -4.860 1.00 0.00 N ATOM 0 H LYS A 7 -0.585 14.580 -0.800 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.906 13.137 -1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.044 15.285 -2.439 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.907 14.309 -3.348 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.813 14.586 -4.802 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.924 12.942 -4.203 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.569 13.624 -2.480 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.377 15.312 -2.911 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.412 14.435 -3.983 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.231 14.813 -5.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.350 12.580 -5.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.653 12.538 -5.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.486 12.091 -4.041 1.00 0.00 H new ATOM 121 N GLU A 8 -0.193 11.729 -2.623 1.00 0.00 N ATOM 122 CA GLU A 8 0.323 10.468 -3.161 1.00 0.00 C ATOM 123 C GLU A 8 0.134 9.351 -2.135 1.00 0.00 C ATOM 124 O GLU A 8 -0.120 8.195 -2.494 1.00 0.00 O ATOM 125 CB GLU A 8 1.816 10.613 -3.504 1.00 0.00 C ATOM 126 CG GLU A 8 2.013 11.634 -4.643 1.00 0.00 C ATOM 127 CD GLU A 8 1.266 11.201 -5.914 1.00 0.00 C ATOM 128 OE1 GLU A 8 1.537 10.112 -6.399 1.00 0.00 O ATOM 129 OE2 GLU A 8 0.443 11.969 -6.388 1.00 0.00 O ATOM 0 H GLU A 8 0.509 12.460 -2.508 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.227 10.219 -4.068 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.368 10.934 -2.621 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.222 9.646 -3.800 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.655 12.613 -4.323 1.00 0.00 H new ATOM 0 HG3 GLU A 8 3.076 11.739 -4.861 1.00 0.00 H new ATOM 136 N MET A 9 0.253 9.719 -0.857 1.00 0.00 N ATOM 137 CA MET A 9 0.092 8.769 0.241 1.00 0.00 C ATOM 138 C MET A 9 -1.319 8.186 0.231 1.00 0.00 C ATOM 139 O MET A 9 -1.497 6.971 0.336 1.00 0.00 O ATOM 140 CB MET A 9 0.355 9.488 1.579 1.00 0.00 C ATOM 141 CG MET A 9 1.248 8.634 2.491 1.00 0.00 C ATOM 142 SD MET A 9 2.274 9.728 3.507 1.00 0.00 S ATOM 143 CE MET A 9 3.485 10.159 2.230 1.00 0.00 C ATOM 0 H MET A 9 0.461 10.672 -0.559 1.00 0.00 H new ATOM 0 HA MET A 9 0.806 7.954 0.119 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.833 10.450 1.392 1.00 0.00 H new ATOM 0 HB3 MET A 9 -0.592 9.694 2.079 1.00 0.00 H new ATOM 0 HG2 MET A 9 0.635 7.995 3.127 1.00 0.00 H new ATOM 0 HG3 MET A 9 1.878 7.976 1.892 1.00 0.00 H new ATOM 0 HE1 MET A 9 4.294 10.738 2.676 1.00 0.00 H new ATOM 0 HE2 MET A 9 3.890 9.248 1.791 1.00 0.00 H new ATOM 0 HE3 MET A 9 3.000 10.751 1.454 1.00 0.00 H new ATOM 153 N ARG A 10 -2.314 9.071 0.096 1.00 0.00 N ATOM 154 CA ARG A 10 -3.718 8.652 0.064 1.00 0.00 C ATOM 155 C ARG A 10 -3.981 7.726 -1.125 1.00 0.00 C ATOM 156 O ARG A 10 -4.765 6.778 -1.019 1.00 0.00 O ATOM 157 CB ARG A 10 -4.636 9.882 -0.028 1.00 0.00 C ATOM 158 CG ARG A 10 -4.523 10.722 1.255 1.00 0.00 C ATOM 159 CD ARG A 10 -5.493 11.909 1.186 1.00 0.00 C ATOM 160 NE ARG A 10 -5.263 12.816 2.314 1.00 0.00 N ATOM 161 CZ ARG A 10 -5.953 13.951 2.465 1.00 0.00 C ATOM 162 NH1 ARG A 10 -6.868 14.295 1.600 1.00 0.00 N ATOM 163 NH2 ARG A 10 -5.708 14.722 3.484 1.00 0.00 N ATOM 0 H ARG A 10 -2.173 10.077 0.008 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.932 8.109 0.985 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.362 10.486 -0.893 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.668 9.565 -0.175 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.749 10.106 2.125 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.501 11.082 1.376 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.358 12.444 0.246 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.522 11.549 1.203 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.554 12.574 3.006 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.063 13.695 0.798 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.388 15.163 1.726 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.993 14.459 4.162 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.231 15.589 3.605 1.00 0.00 H new ATOM 177 N ASN A 11 -3.326 8.015 -2.256 1.00 0.00 N ATOM 178 CA ASN A 11 -3.502 7.210 -3.465 1.00 0.00 C ATOM 179 C ASN A 11 -3.118 5.749 -3.211 1.00 0.00 C ATOM 180 O ASN A 11 -3.923 4.844 -3.448 1.00 0.00 O ATOM 181 CB ASN A 11 -2.645 7.784 -4.607 1.00 0.00 C ATOM 182 CG ASN A 11 -3.026 7.159 -5.957 1.00 0.00 C ATOM 183 OD1 ASN A 11 -3.910 6.303 -6.036 1.00 0.00 O ATOM 184 ND2 ASN A 11 -2.402 7.545 -7.036 1.00 0.00 N ATOM 0 H ASN A 11 -2.675 8.794 -2.357 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.554 7.245 -3.748 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.775 8.865 -4.654 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.591 7.598 -4.402 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.646 7.139 -7.939 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.670 8.253 -6.976 1.00 0.00 H new ATOM 191 N ALA A 12 -1.892 5.524 -2.722 1.00 0.00 N ATOM 192 CA ALA A 12 -1.424 4.161 -2.439 1.00 0.00 C ATOM 193 C ALA A 12 -2.171 3.556 -1.243 1.00 0.00 C ATOM 194 O ALA A 12 -2.357 2.341 -1.176 1.00 0.00 O ATOM 195 CB ALA A 12 0.091 4.151 -2.177 1.00 0.00 C ATOM 0 H ALA A 12 -1.214 6.257 -2.516 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.633 3.550 -3.317 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.418 3.132 -1.969 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.615 4.528 -3.055 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.316 4.786 -1.320 1.00 0.00 H new ATOM 201 N TYR A 13 -2.591 4.411 -0.301 1.00 0.00 N ATOM 202 CA TYR A 13 -3.310 3.958 0.900 1.00 0.00 C ATOM 203 C TYR A 13 -4.557 3.140 0.528 1.00 0.00 C ATOM 204 O TYR A 13 -4.650 1.945 0.844 1.00 0.00 O ATOM 205 CB TYR A 13 -3.723 5.188 1.731 1.00 0.00 C ATOM 206 CG TYR A 13 -4.348 4.768 3.049 1.00 0.00 C ATOM 207 CD1 TYR A 13 -5.704 4.416 3.108 1.00 0.00 C ATOM 208 CD2 TYR A 13 -3.575 4.759 4.219 1.00 0.00 C ATOM 209 CE1 TYR A 13 -6.282 4.052 4.331 1.00 0.00 C ATOM 210 CE2 TYR A 13 -4.154 4.392 5.440 1.00 0.00 C ATOM 211 CZ TYR A 13 -5.508 4.039 5.496 1.00 0.00 C ATOM 212 OH TYR A 13 -6.078 3.682 6.700 1.00 0.00 O ATOM 0 H TYR A 13 -2.446 5.420 -0.346 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.649 3.315 1.481 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.850 5.813 1.921 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.431 5.793 1.165 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.303 4.426 2.210 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.532 5.035 4.178 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.327 3.781 4.374 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.556 4.381 6.339 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.401 3.725 7.408 1.00 0.00 H new ATOM 222 N TRP A 14 -5.512 3.795 -0.139 1.00 0.00 N ATOM 223 CA TRP A 14 -6.755 3.131 -0.540 1.00 0.00 C ATOM 224 C TRP A 14 -6.515 2.083 -1.628 1.00 0.00 C ATOM 225 O TRP A 14 -7.175 1.039 -1.635 1.00 0.00 O ATOM 226 CB TRP A 14 -7.777 4.158 -1.040 1.00 0.00 C ATOM 227 CG TRP A 14 -8.200 5.054 0.088 1.00 0.00 C ATOM 228 CD1 TRP A 14 -7.833 6.349 0.236 1.00 0.00 C ATOM 229 CD2 TRP A 14 -9.062 4.742 1.223 1.00 0.00 C ATOM 230 NE1 TRP A 14 -8.414 6.850 1.388 1.00 0.00 N ATOM 231 CE2 TRP A 14 -9.180 5.897 2.031 1.00 0.00 C ATOM 232 CE3 TRP A 14 -9.744 3.579 1.625 1.00 0.00 C ATOM 233 CZ2 TRP A 14 -9.947 5.900 3.196 1.00 0.00 C ATOM 234 CZ3 TRP A 14 -10.519 3.579 2.798 1.00 0.00 C ATOM 235 CH2 TRP A 14 -10.619 4.736 3.582 1.00 0.00 C ATOM 0 H TRP A 14 -5.449 4.776 -0.411 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.146 2.625 0.343 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.344 4.752 -1.844 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -8.646 3.646 -1.454 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -7.192 6.901 -0.435 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.292 7.806 1.721 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -9.672 2.681 1.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.021 6.795 3.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -11.041 2.682 3.097 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -11.214 4.729 4.483 1.00 0.00 H new ATOM 246 N GLU A 15 -5.588 2.366 -2.557 1.00 0.00 N ATOM 247 CA GLU A 15 -5.300 1.432 -3.653 1.00 0.00 C ATOM 248 C GLU A 15 -4.851 0.072 -3.109 1.00 0.00 C ATOM 249 O GLU A 15 -5.302 -0.969 -3.589 1.00 0.00 O ATOM 250 CB GLU A 15 -4.229 2.019 -4.583 1.00 0.00 C ATOM 251 CG GLU A 15 -4.072 1.132 -5.836 1.00 0.00 C ATOM 252 CD GLU A 15 -3.012 1.688 -6.809 1.00 0.00 C ATOM 253 OE1 GLU A 15 -2.417 2.720 -6.524 1.00 0.00 O ATOM 254 OE2 GLU A 15 -2.811 1.062 -7.839 1.00 0.00 O ATOM 0 H GLU A 15 -5.033 3.222 -2.571 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.216 1.281 -4.224 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.506 3.031 -4.877 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.277 2.089 -4.056 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.792 0.123 -5.533 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.031 1.056 -6.349 1.00 0.00 H new ATOM 261 N ILE A 16 -3.989 0.086 -2.086 1.00 0.00 N ATOM 262 CA ILE A 16 -3.528 -1.161 -1.470 1.00 0.00 C ATOM 263 C ILE A 16 -4.705 -1.856 -0.784 1.00 0.00 C ATOM 264 O ILE A 16 -4.907 -3.062 -0.949 1.00 0.00 O ATOM 265 CB ILE A 16 -2.405 -0.875 -0.451 1.00 0.00 C ATOM 266 CG1 ILE A 16 -1.148 -0.390 -1.199 1.00 0.00 C ATOM 267 CG2 ILE A 16 -2.068 -2.151 0.347 1.00 0.00 C ATOM 268 CD1 ILE A 16 -0.160 0.246 -0.212 1.00 0.00 C ATOM 0 H ILE A 16 -3.602 0.934 -1.673 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.127 -1.815 -2.244 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.743 -0.105 0.242 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.674 -1.227 -1.711 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.427 0.335 -1.964 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.274 -1.934 1.062 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.955 -2.491 0.882 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.736 -2.931 -0.338 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.725 0.585 -0.751 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.633 1.096 0.280 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.131 -0.491 0.537 1.00 0.00 H new ATOM 280 N ALA A 17 -5.473 -1.076 -0.015 1.00 0.00 N ATOM 281 CA ALA A 17 -6.634 -1.610 0.706 1.00 0.00 C ATOM 282 C ALA A 17 -7.640 -2.253 -0.256 1.00 0.00 C ATOM 283 O ALA A 17 -8.355 -3.186 0.122 1.00 0.00 O ATOM 284 CB ALA A 17 -7.322 -0.486 1.488 1.00 0.00 C ATOM 0 H ALA A 17 -5.313 -0.078 0.124 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.279 -2.377 1.394 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.183 -0.888 2.021 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.620 -0.058 2.203 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.653 0.289 0.796 1.00 0.00 H new ATOM 290 N LEU A 18 -7.696 -1.738 -1.489 1.00 0.00 N ATOM 291 CA LEU A 18 -8.625 -2.251 -2.502 1.00 0.00 C ATOM 292 C LEU A 18 -8.372 -3.735 -2.800 1.00 0.00 C ATOM 293 O LEU A 18 -9.321 -4.484 -3.047 1.00 0.00 O ATOM 294 CB LEU A 18 -8.492 -1.429 -3.797 1.00 0.00 C ATOM 295 CG LEU A 18 -9.585 -1.828 -4.809 1.00 0.00 C ATOM 296 CD1 LEU A 18 -10.965 -1.371 -4.307 1.00 0.00 C ATOM 297 CD2 LEU A 18 -9.292 -1.165 -6.164 1.00 0.00 C ATOM 0 H LEU A 18 -7.110 -0.967 -1.809 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.637 -2.156 -2.108 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -8.571 -0.366 -3.569 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.507 -1.589 -4.236 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.587 -2.912 -4.920 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.729 -1.658 -5.030 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.178 -1.843 -3.348 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.968 -0.288 -4.187 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.064 -1.446 -6.881 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.284 -0.082 -6.045 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.320 -1.497 -6.529 1.00 0.00 H new ATOM 309 N LEU A 19 -7.096 -4.152 -2.785 1.00 0.00 N ATOM 310 CA LEU A 19 -6.755 -5.553 -3.068 1.00 0.00 C ATOM 311 C LEU A 19 -7.356 -6.470 -1.983 1.00 0.00 C ATOM 312 O LEU A 19 -7.064 -6.302 -0.794 1.00 0.00 O ATOM 313 CB LEU A 19 -5.223 -5.708 -3.130 1.00 0.00 C ATOM 314 CG LEU A 19 -4.688 -5.534 -4.576 1.00 0.00 C ATOM 315 CD1 LEU A 19 -5.434 -4.424 -5.336 1.00 0.00 C ATOM 316 CD2 LEU A 19 -3.194 -5.179 -4.528 1.00 0.00 C ATOM 0 H LEU A 19 -6.297 -3.551 -2.584 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.174 -5.844 -4.031 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.756 -4.970 -2.478 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.941 -6.691 -2.753 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.848 -6.476 -5.101 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.027 -4.336 -6.344 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.494 -4.671 -5.393 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.310 -3.477 -4.811 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.816 -5.056 -5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.059 -4.249 -3.976 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.646 -5.979 -4.031 1.00 0.00 H new ATOM 328 N PRO A 20 -8.214 -7.407 -2.369 1.00 0.00 N ATOM 329 CA PRO A 20 -8.912 -8.340 -1.421 1.00 0.00 C ATOM 330 C PRO A 20 -8.175 -9.647 -1.084 1.00 0.00 C ATOM 331 O PRO A 20 -8.442 -10.238 -0.033 1.00 0.00 O ATOM 332 CB PRO A 20 -10.189 -8.658 -2.195 1.00 0.00 C ATOM 333 CG PRO A 20 -9.739 -8.731 -3.616 1.00 0.00 C ATOM 334 CD PRO A 20 -8.633 -7.685 -3.764 1.00 0.00 C ATOM 0 HA PRO A 20 -9.027 -7.874 -0.442 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.631 -9.599 -1.867 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.944 -7.885 -2.054 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -9.368 -9.727 -3.857 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -10.564 -8.525 -4.297 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.804 -8.063 -4.362 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.998 -6.785 -4.258 1.00 0.00 H new ATOM 342 N ASN A 21 -7.305 -10.131 -1.982 1.00 0.00 N ATOM 343 CA ASN A 21 -6.621 -11.412 -1.762 1.00 0.00 C ATOM 344 C ASN A 21 -5.350 -11.283 -0.922 1.00 0.00 C ATOM 345 O ASN A 21 -4.719 -12.298 -0.610 1.00 0.00 O ATOM 346 CB ASN A 21 -6.301 -12.062 -3.117 1.00 0.00 C ATOM 347 CG ASN A 21 -5.391 -11.164 -3.949 1.00 0.00 C ATOM 348 OD1 ASN A 21 -5.006 -10.074 -3.513 1.00 0.00 O ATOM 349 ND2 ASN A 21 -5.036 -11.554 -5.142 1.00 0.00 N ATOM 0 H ASN A 21 -7.061 -9.663 -2.855 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.301 -12.044 -1.191 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.820 -13.027 -2.958 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.226 -12.253 -3.661 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.440 -10.959 -5.717 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.355 -12.454 -5.500 1.00 0.00 H new ATOM 356 N LEU A 22 -4.988 -10.060 -0.523 1.00 0.00 N ATOM 357 CA LEU A 22 -3.799 -9.886 0.315 1.00 0.00 C ATOM 358 C LEU A 22 -4.085 -10.439 1.702 1.00 0.00 C ATOM 359 O LEU A 22 -5.177 -10.234 2.243 1.00 0.00 O ATOM 360 CB LEU A 22 -3.393 -8.411 0.465 1.00 0.00 C ATOM 361 CG LEU A 22 -3.121 -7.762 -0.896 1.00 0.00 C ATOM 362 CD1 LEU A 22 -3.167 -6.234 -0.745 1.00 0.00 C ATOM 363 CD2 LEU A 22 -1.731 -8.168 -1.396 1.00 0.00 C ATOM 0 H LEU A 22 -5.484 -9.200 -0.758 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.981 -10.417 -0.172 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.185 -7.865 0.978 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.501 -8.340 1.088 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.877 -8.092 -1.609 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.974 -5.767 -1.711 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.152 -5.933 -0.387 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.408 -5.916 -0.030 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.543 -7.704 -2.364 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.977 -7.837 -0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.683 -9.252 -1.498 1.00 0.00 H new ATOM 375 N ASN A 23 -3.092 -11.130 2.280 1.00 0.00 N ATOM 376 CA ASN A 23 -3.235 -11.713 3.633 1.00 0.00 C ATOM 377 C ASN A 23 -3.616 -10.630 4.659 1.00 0.00 C ATOM 378 O ASN A 23 -3.134 -9.499 4.579 1.00 0.00 O ATOM 379 CB ASN A 23 -1.929 -12.389 4.067 1.00 0.00 C ATOM 380 CG ASN A 23 -2.143 -13.142 5.379 1.00 0.00 C ATOM 381 OD1 ASN A 23 -1.812 -12.633 6.450 1.00 0.00 O ATOM 382 ND2 ASN A 23 -2.680 -14.330 5.359 1.00 0.00 N ATOM 0 H ASN A 23 -2.187 -11.301 1.841 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.030 -12.458 3.593 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.592 -13.078 3.293 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.146 -11.641 4.191 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.826 -14.838 6.231 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.954 -14.751 4.471 1.00 0.00 H new ATOM 389 N ASN A 24 -4.508 -10.986 5.591 1.00 0.00 N ATOM 390 CA ASN A 24 -4.999 -10.043 6.609 1.00 0.00 C ATOM 391 C ASN A 24 -3.866 -9.235 7.252 1.00 0.00 C ATOM 392 O ASN A 24 -4.018 -8.035 7.498 1.00 0.00 O ATOM 393 CB ASN A 24 -5.756 -10.815 7.698 1.00 0.00 C ATOM 394 CG ASN A 24 -6.480 -9.845 8.628 1.00 0.00 C ATOM 395 OD1 ASN A 24 -6.117 -9.713 9.797 1.00 0.00 O ATOM 396 ND2 ASN A 24 -7.488 -9.150 8.177 1.00 0.00 N ATOM 0 H ASN A 24 -4.907 -11.922 5.663 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.662 -9.337 6.108 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.474 -11.494 7.239 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.059 -11.427 8.271 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.974 -8.498 8.793 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.790 -9.258 7.209 1.00 0.00 H new ATOM 403 N GLN A 25 -2.739 -9.897 7.516 1.00 0.00 N ATOM 404 CA GLN A 25 -1.588 -9.229 8.128 1.00 0.00 C ATOM 405 C GLN A 25 -0.928 -8.252 7.149 1.00 0.00 C ATOM 406 O GLN A 25 -0.585 -7.126 7.518 1.00 0.00 O ATOM 407 CB GLN A 25 -0.558 -10.278 8.572 1.00 0.00 C ATOM 408 CG GLN A 25 -1.162 -11.164 9.670 1.00 0.00 C ATOM 409 CD GLN A 25 -0.126 -12.177 10.154 1.00 0.00 C ATOM 410 OE1 GLN A 25 0.912 -11.795 10.689 1.00 0.00 O ATOM 411 NE2 GLN A 25 -0.350 -13.454 9.999 1.00 0.00 N ATOM 0 H GLN A 25 -2.598 -10.888 7.318 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.943 -8.665 8.991 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.258 -10.890 7.721 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.341 -9.785 8.942 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.496 -10.547 10.504 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.040 -11.684 9.287 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.212 -13.770 9.555 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.337 -14.135 10.322 1.00 0.00 H new ATOM 420 N GLN A 26 -0.742 -8.707 5.911 1.00 0.00 N ATOM 421 CA GLN A 26 -0.101 -7.894 4.872 1.00 0.00 C ATOM 422 C GLN A 26 -0.877 -6.604 4.588 1.00 0.00 C ATOM 423 O GLN A 26 -0.273 -5.558 4.338 1.00 0.00 O ATOM 424 CB GLN A 26 0.024 -8.709 3.575 1.00 0.00 C ATOM 425 CG GLN A 26 0.997 -9.883 3.782 1.00 0.00 C ATOM 426 CD GLN A 26 1.076 -10.738 2.517 1.00 0.00 C ATOM 427 OE1 GLN A 26 -0.020 -11.207 1.984 1.00 0.00 O flip ATOM 428 NE2 GLN A 26 2.165 -10.982 1.997 1.00 0.00 N flip ATOM 0 H GLN A 26 -1.026 -9.636 5.600 1.00 0.00 H new ATOM 0 HA GLN A 26 0.887 -7.616 5.240 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.955 -9.085 3.277 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.379 -8.070 2.767 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.987 -9.503 4.034 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.666 -10.494 4.622 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.022 -10.616 2.412 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.210 -11.550 1.151 1.00 0.00 H new ATOM 437 N LYS A 27 -2.214 -6.686 4.607 1.00 0.00 N ATOM 438 CA LYS A 27 -3.061 -5.516 4.320 1.00 0.00 C ATOM 439 C LYS A 27 -2.711 -4.337 5.235 1.00 0.00 C ATOM 440 O LYS A 27 -2.395 -3.244 4.755 1.00 0.00 O ATOM 441 CB LYS A 27 -4.543 -5.884 4.501 1.00 0.00 C ATOM 442 CG LYS A 27 -4.956 -6.932 3.458 1.00 0.00 C ATOM 443 CD LYS A 27 -6.397 -7.405 3.734 1.00 0.00 C ATOM 444 CE LYS A 27 -7.290 -7.090 2.530 1.00 0.00 C ATOM 445 NZ LYS A 27 -7.006 -8.060 1.429 1.00 0.00 N ATOM 0 H LYS A 27 -2.730 -7.541 4.816 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.879 -5.216 3.288 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.709 -6.274 5.505 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.162 -4.993 4.398 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.889 -6.508 2.456 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.272 -7.780 3.491 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.405 -8.477 3.933 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.786 -6.912 4.625 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.340 -7.148 2.818 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.109 -6.071 2.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.862 -7.542 0.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.148 -8.602 1.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.810 -8.711 1.324 1.00 0.00 H new ATOM 459 N ARG A 28 -2.765 -4.572 6.545 1.00 0.00 N ATOM 460 CA ARG A 28 -2.447 -3.529 7.526 1.00 0.00 C ATOM 461 C ARG A 28 -0.947 -3.218 7.538 1.00 0.00 C ATOM 462 O ARG A 28 -0.544 -2.083 7.804 1.00 0.00 O ATOM 463 CB ARG A 28 -2.872 -3.972 8.934 1.00 0.00 C ATOM 464 CG ARG A 28 -4.387 -4.229 8.984 1.00 0.00 C ATOM 465 CD ARG A 28 -4.826 -4.463 10.436 1.00 0.00 C ATOM 466 NE ARG A 28 -6.094 -5.198 10.476 1.00 0.00 N ATOM 467 CZ ARG A 28 -6.147 -6.524 10.319 1.00 0.00 C ATOM 468 NH1 ARG A 28 -5.059 -7.212 10.100 1.00 0.00 N ATOM 469 NH2 ARG A 28 -7.293 -7.138 10.379 1.00 0.00 N ATOM 0 H ARG A 28 -3.024 -5.470 6.953 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.994 -2.631 7.238 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.334 -4.878 9.214 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.603 -3.204 9.660 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.924 -3.378 8.565 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.638 -5.097 8.374 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.057 -5.023 10.969 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.937 -3.507 10.947 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.961 -4.682 10.628 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.158 -6.738 10.047 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.111 -8.224 9.982 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.148 -6.607 10.546 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.336 -8.150 10.259 1.00 0.00 H new ATOM 483 N ALA A 29 -0.131 -4.247 7.287 1.00 0.00 N ATOM 484 CA ALA A 29 1.328 -4.105 7.311 1.00 0.00 C ATOM 485 C ALA A 29 1.841 -3.075 6.298 1.00 0.00 C ATOM 486 O ALA A 29 2.527 -2.124 6.685 1.00 0.00 O ATOM 487 CB ALA A 29 1.984 -5.463 7.036 1.00 0.00 C ATOM 0 H ALA A 29 -0.457 -5.188 7.065 1.00 0.00 H new ATOM 0 HA ALA A 29 1.598 -3.745 8.304 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.068 -5.354 7.055 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.678 -6.176 7.801 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.673 -5.826 6.056 1.00 0.00 H new ATOM 493 N PHE A 30 1.536 -3.273 5.008 1.00 0.00 N ATOM 494 CA PHE A 30 2.012 -2.348 3.968 1.00 0.00 C ATOM 495 C PHE A 30 1.511 -0.921 4.200 1.00 0.00 C ATOM 496 O PHE A 30 2.293 0.031 4.108 1.00 0.00 O ATOM 497 CB PHE A 30 1.594 -2.840 2.575 1.00 0.00 C ATOM 498 CG PHE A 30 2.588 -3.882 2.094 1.00 0.00 C ATOM 499 CD1 PHE A 30 3.741 -3.479 1.406 1.00 0.00 C ATOM 500 CD2 PHE A 30 2.371 -5.242 2.345 1.00 0.00 C ATOM 501 CE1 PHE A 30 4.670 -4.429 0.971 1.00 0.00 C ATOM 502 CE2 PHE A 30 3.300 -6.193 1.909 1.00 0.00 C ATOM 503 CZ PHE A 30 4.451 -5.786 1.222 1.00 0.00 C ATOM 0 H PHE A 30 0.972 -4.050 4.663 1.00 0.00 H new ATOM 0 HA PHE A 30 3.100 -2.328 4.025 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.592 -3.266 2.613 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.559 -2.004 1.876 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.912 -2.431 1.211 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.485 -5.558 2.876 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.557 -4.114 0.441 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.130 -7.242 2.102 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.168 -6.520 0.887 1.00 0.00 H new ATOM 513 N ILE A 31 0.219 -0.773 4.504 1.00 0.00 N ATOM 514 CA ILE A 31 -0.350 0.554 4.752 1.00 0.00 C ATOM 515 C ILE A 31 0.342 1.211 5.957 1.00 0.00 C ATOM 516 O ILE A 31 0.623 2.412 5.935 1.00 0.00 O ATOM 517 CB ILE A 31 -1.879 0.460 4.960 1.00 0.00 C ATOM 518 CG1 ILE A 31 -2.539 -0.018 3.643 1.00 0.00 C ATOM 519 CG2 ILE A 31 -2.441 1.838 5.354 1.00 0.00 C ATOM 520 CD1 ILE A 31 -4.062 -0.155 3.806 1.00 0.00 C ATOM 0 H ILE A 31 -0.445 -1.544 4.584 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.175 1.182 3.879 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.096 -0.249 5.759 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.318 0.689 2.844 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.114 -0.977 3.347 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.519 1.764 5.499 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.973 2.171 6.280 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.230 2.557 4.562 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.500 -0.492 2.866 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.280 -0.881 4.589 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.487 0.811 4.078 1.00 0.00 H new ATOM 532 N ARG A 32 0.630 0.415 6.993 1.00 0.00 N ATOM 533 CA ARG A 32 1.314 0.932 8.185 1.00 0.00 C ATOM 534 C ARG A 32 2.754 1.329 7.838 1.00 0.00 C ATOM 535 O ARG A 32 3.250 2.371 8.283 1.00 0.00 O ATOM 536 CB ARG A 32 1.315 -0.128 9.299 1.00 0.00 C ATOM 537 CG ARG A 32 1.916 0.463 10.586 1.00 0.00 C ATOM 538 CD ARG A 32 1.819 -0.559 11.725 1.00 0.00 C ATOM 539 NE ARG A 32 2.728 -1.682 11.480 1.00 0.00 N ATOM 540 CZ ARG A 32 2.876 -2.680 12.355 1.00 0.00 C ATOM 541 NH1 ARG A 32 2.201 -2.693 13.473 1.00 0.00 N ATOM 542 NH2 ARG A 32 3.701 -3.652 12.091 1.00 0.00 N ATOM 0 H ARG A 32 0.403 -0.579 7.031 1.00 0.00 H new ATOM 0 HA ARG A 32 0.780 1.814 8.538 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.298 -0.471 9.487 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.892 -0.998 8.984 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.958 0.736 10.419 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.387 1.376 10.859 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.067 -0.082 12.673 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.795 -0.923 11.810 1.00 0.00 H new ATOM 0 HE ARG A 32 3.265 -1.702 10.613 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.552 -1.935 13.686 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.323 -3.461 14.133 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.231 -3.649 11.219 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.818 -4.417 12.756 1.00 0.00 H new ATOM 556 N SER A 33 3.414 0.478 7.040 1.00 0.00 N ATOM 557 CA SER A 33 4.799 0.721 6.624 1.00 0.00 C ATOM 558 C SER A 33 4.917 2.034 5.849 1.00 0.00 C ATOM 559 O SER A 33 5.923 2.734 5.962 1.00 0.00 O ATOM 560 CB SER A 33 5.301 -0.437 5.756 1.00 0.00 C ATOM 561 OG SER A 33 5.209 -1.652 6.490 1.00 0.00 O ATOM 0 H SER A 33 3.010 -0.383 6.671 1.00 0.00 H new ATOM 0 HA SER A 33 5.413 0.793 7.522 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.709 -0.505 4.843 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.333 -0.259 5.454 1.00 0.00 H new ATOM 0 HG SER A 33 4.268 -1.910 6.579 1.00 0.00 H new ATOM 567 N LEU A 34 3.879 2.356 5.063 1.00 0.00 N ATOM 568 CA LEU A 34 3.861 3.590 4.263 1.00 0.00 C ATOM 569 C LEU A 34 4.137 4.811 5.143 1.00 0.00 C ATOM 570 O LEU A 34 5.016 5.621 4.836 1.00 0.00 O ATOM 571 CB LEU A 34 2.489 3.740 3.570 1.00 0.00 C ATOM 572 CG LEU A 34 2.633 3.605 2.039 1.00 0.00 C ATOM 573 CD1 LEU A 34 1.431 2.834 1.470 1.00 0.00 C ATOM 574 CD2 LEU A 34 2.699 5.006 1.400 1.00 0.00 C ATOM 0 H LEU A 34 3.043 1.781 4.964 1.00 0.00 H new ATOM 0 HA LEU A 34 4.645 3.527 3.508 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.802 2.981 3.944 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.056 4.710 3.815 1.00 0.00 H new ATOM 0 HG LEU A 34 3.549 3.060 1.811 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.537 2.741 0.389 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.391 1.841 1.917 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.512 3.373 1.700 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.801 4.908 0.319 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.786 5.554 1.631 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.557 5.547 1.798 1.00 0.00 H new ATOM 586 N TYR A 35 3.387 4.925 6.241 1.00 0.00 N ATOM 587 CA TYR A 35 3.562 6.038 7.172 1.00 0.00 C ATOM 588 C TYR A 35 4.955 5.977 7.804 1.00 0.00 C ATOM 589 O TYR A 35 5.627 7.001 7.954 1.00 0.00 O ATOM 590 CB TYR A 35 2.486 5.975 8.267 1.00 0.00 C ATOM 591 CG TYR A 35 2.572 7.211 9.145 1.00 0.00 C ATOM 592 CD1 TYR A 35 1.916 8.390 8.763 1.00 0.00 C ATOM 593 CD2 TYR A 35 3.308 7.178 10.339 1.00 0.00 C ATOM 594 CE1 TYR A 35 1.995 9.530 9.571 1.00 0.00 C ATOM 595 CE2 TYR A 35 3.386 8.320 11.146 1.00 0.00 C ATOM 596 CZ TYR A 35 2.730 9.495 10.762 1.00 0.00 C ATOM 597 OH TYR A 35 2.807 10.619 11.558 1.00 0.00 O ATOM 0 H TYR A 35 2.657 4.263 6.505 1.00 0.00 H new ATOM 0 HA TYR A 35 3.462 6.977 6.627 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.497 5.908 7.814 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.622 5.078 8.872 1.00 0.00 H new ATOM 0 HD1 TYR A 35 1.349 8.418 7.844 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.815 6.272 10.636 1.00 0.00 H new ATOM 0 HE1 TYR A 35 1.489 10.437 9.276 1.00 0.00 H new ATOM 0 HE2 TYR A 35 3.953 8.294 12.065 1.00 0.00 H new ATOM 0 HH TYR A 35 3.354 10.424 12.347 1.00 0.00 H new ATOM 607 N ASP A 36 5.372 4.767 8.180 1.00 0.00 N ATOM 608 CA ASP A 36 6.677 4.563 8.809 1.00 0.00 C ATOM 609 C ASP A 36 7.826 4.976 7.878 1.00 0.00 C ATOM 610 O ASP A 36 8.835 5.514 8.341 1.00 0.00 O ATOM 611 CB ASP A 36 6.839 3.089 9.204 1.00 0.00 C ATOM 612 CG ASP A 36 7.943 2.943 10.255 1.00 0.00 C ATOM 613 OD1 ASP A 36 7.748 3.426 11.358 1.00 0.00 O ATOM 614 OD2 ASP A 36 8.965 2.353 9.943 1.00 0.00 O ATOM 0 H ASP A 36 4.825 3.914 8.060 1.00 0.00 H new ATOM 0 HA ASP A 36 6.720 5.193 9.698 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.898 2.705 9.598 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.083 2.494 8.324 1.00 0.00 H new ATOM 619 N ASP A 37 7.674 4.700 6.572 1.00 0.00 N ATOM 620 CA ASP A 37 8.716 5.025 5.585 1.00 0.00 C ATOM 621 C ASP A 37 8.091 5.510 4.263 1.00 0.00 C ATOM 622 O ASP A 37 7.993 4.745 3.294 1.00 0.00 O ATOM 623 CB ASP A 37 9.594 3.786 5.331 1.00 0.00 C ATOM 624 CG ASP A 37 10.266 3.337 6.631 1.00 0.00 C ATOM 625 OD1 ASP A 37 11.185 4.013 7.065 1.00 0.00 O ATOM 626 OD2 ASP A 37 9.850 2.326 7.174 1.00 0.00 O ATOM 0 H ASP A 37 6.845 4.255 6.177 1.00 0.00 H new ATOM 0 HA ASP A 37 9.332 5.831 5.984 1.00 0.00 H new ATOM 0 HB2 ASP A 37 8.985 2.976 4.930 1.00 0.00 H new ATOM 0 HB3 ASP A 37 10.352 4.016 4.582 1.00 0.00 H new ATOM 631 N PRO A 38 7.671 6.762 4.208 1.00 0.00 N ATOM 632 CA PRO A 38 7.047 7.357 2.979 1.00 0.00 C ATOM 633 C PRO A 38 7.942 7.225 1.744 1.00 0.00 C ATOM 634 O PRO A 38 7.454 7.230 0.611 1.00 0.00 O ATOM 635 CB PRO A 38 6.844 8.834 3.349 1.00 0.00 C ATOM 636 CG PRO A 38 6.824 8.873 4.840 1.00 0.00 C ATOM 637 CD PRO A 38 7.745 7.749 5.304 1.00 0.00 C ATOM 0 HA PRO A 38 6.122 6.847 2.710 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.649 9.452 2.951 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.912 9.218 2.934 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.170 9.838 5.209 1.00 0.00 H new ATOM 0 HG3 PRO A 38 5.812 8.730 5.220 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.765 8.103 5.456 1.00 0.00 H new ATOM 0 HD3 PRO A 38 7.412 7.323 6.250 1.00 0.00 H new ATOM 645 N SER A 39 9.250 7.118 1.981 1.00 0.00 N ATOM 646 CA SER A 39 10.227 6.994 0.897 1.00 0.00 C ATOM 647 C SER A 39 9.964 5.748 0.045 1.00 0.00 C ATOM 648 O SER A 39 10.259 5.745 -1.153 1.00 0.00 O ATOM 649 CB SER A 39 11.643 6.924 1.479 1.00 0.00 C ATOM 650 OG SER A 39 12.597 7.015 0.423 1.00 0.00 O ATOM 0 H SER A 39 9.659 7.115 2.916 1.00 0.00 H new ATOM 0 HA SER A 39 10.130 7.872 0.258 1.00 0.00 H new ATOM 0 HB2 SER A 39 11.795 7.735 2.192 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.777 5.990 2.025 1.00 0.00 H new ATOM 0 HG SER A 39 13.502 6.972 0.795 1.00 0.00 H new ATOM 656 N GLN A 40 9.429 4.693 0.672 1.00 0.00 N ATOM 657 CA GLN A 40 9.147 3.439 -0.031 1.00 0.00 C ATOM 658 C GLN A 40 7.715 3.414 -0.578 1.00 0.00 C ATOM 659 O GLN A 40 7.284 2.400 -1.117 1.00 0.00 O ATOM 660 CB GLN A 40 9.340 2.250 0.932 1.00 0.00 C ATOM 661 CG GLN A 40 10.723 2.306 1.605 1.00 0.00 C ATOM 662 CD GLN A 40 11.841 2.257 0.561 1.00 0.00 C ATOM 663 OE1 GLN A 40 11.897 1.332 -0.249 1.00 0.00 O ATOM 664 NE2 GLN A 40 12.739 3.202 0.537 1.00 0.00 N ATOM 0 H GLN A 40 9.184 4.684 1.662 1.00 0.00 H new ATOM 0 HA GLN A 40 9.839 3.362 -0.870 1.00 0.00 H new ATOM 0 HB2 GLN A 40 8.560 2.263 1.693 1.00 0.00 H new ATOM 0 HB3 GLN A 40 9.235 1.313 0.385 1.00 0.00 H new ATOM 0 HG2 GLN A 40 10.809 3.220 2.193 1.00 0.00 H new ATOM 0 HG3 GLN A 40 10.829 1.470 2.297 1.00 0.00 H new ATOM 0 HE21 GLN A 40 12.691 3.968 1.209 1.00 0.00 H new ATOM 0 HE22 GLN A 40 13.489 3.175 -0.154 1.00 0.00 H new ATOM 673 N SER A 41 6.979 4.526 -0.423 1.00 0.00 N ATOM 674 CA SER A 41 5.578 4.619 -0.883 1.00 0.00 C ATOM 675 C SER A 41 5.349 3.940 -2.238 1.00 0.00 C ATOM 676 O SER A 41 4.482 3.068 -2.361 1.00 0.00 O ATOM 677 CB SER A 41 5.169 6.087 -0.996 1.00 0.00 C ATOM 678 OG SER A 41 6.130 6.789 -1.776 1.00 0.00 O ATOM 0 H SER A 41 7.329 5.377 0.018 1.00 0.00 H new ATOM 0 HA SER A 41 4.970 4.099 -0.143 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.184 6.167 -1.456 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.095 6.532 -0.004 1.00 0.00 H new ATOM 0 HG SER A 41 6.830 7.145 -1.190 1.00 0.00 H new ATOM 684 N ALA A 42 6.123 4.348 -3.239 1.00 0.00 N ATOM 685 CA ALA A 42 5.996 3.781 -4.584 1.00 0.00 C ATOM 686 C ALA A 42 6.321 2.285 -4.585 1.00 0.00 C ATOM 687 O ALA A 42 5.673 1.500 -5.286 1.00 0.00 O ATOM 688 CB ALA A 42 6.947 4.506 -5.541 1.00 0.00 C ATOM 0 H ALA A 42 6.842 5.065 -3.149 1.00 0.00 H new ATOM 0 HA ALA A 42 4.965 3.912 -4.912 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.850 4.082 -6.541 1.00 0.00 H new ATOM 0 HB2 ALA A 42 6.695 5.566 -5.570 1.00 0.00 H new ATOM 0 HB3 ALA A 42 7.973 4.386 -5.194 1.00 0.00 H new ATOM 694 N ASN A 43 7.333 1.906 -3.804 1.00 0.00 N ATOM 695 CA ASN A 43 7.760 0.507 -3.723 1.00 0.00 C ATOM 696 C ASN A 43 6.707 -0.360 -3.038 1.00 0.00 C ATOM 697 O ASN A 43 6.354 -1.421 -3.544 1.00 0.00 O ATOM 698 CB ASN A 43 9.076 0.394 -2.939 1.00 0.00 C ATOM 699 CG ASN A 43 10.210 1.152 -3.631 1.00 0.00 C ATOM 700 OD1 ASN A 43 10.100 1.545 -4.795 1.00 0.00 O ATOM 701 ND2 ASN A 43 11.310 1.372 -2.970 1.00 0.00 N ATOM 0 H ASN A 43 7.872 2.545 -3.220 1.00 0.00 H new ATOM 0 HA ASN A 43 7.901 0.153 -4.744 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.936 0.788 -1.932 1.00 0.00 H new ATOM 0 HB3 ASN A 43 9.350 -0.656 -2.835 1.00 0.00 H new ATOM 0 HD21 ASN A 43 12.081 1.870 -3.415 1.00 0.00 H new ATOM 0 HD22 ASN A 43 11.400 1.047 -2.007 1.00 0.00 H new ATOM 708 N LEU A 44 6.227 0.094 -1.878 1.00 0.00 N ATOM 709 CA LEU A 44 5.229 -0.652 -1.104 1.00 0.00 C ATOM 710 C LEU A 44 3.973 -0.919 -1.935 1.00 0.00 C ATOM 711 O LEU A 44 3.418 -2.018 -1.889 1.00 0.00 O ATOM 712 CB LEU A 44 4.845 0.142 0.143 1.00 0.00 C ATOM 713 CG LEU A 44 6.075 0.384 1.051 1.00 0.00 C ATOM 714 CD1 LEU A 44 5.699 1.339 2.191 1.00 0.00 C ATOM 715 CD2 LEU A 44 6.573 -0.937 1.652 1.00 0.00 C ATOM 0 H LEU A 44 6.513 0.976 -1.453 1.00 0.00 H new ATOM 0 HA LEU A 44 5.668 -1.608 -0.819 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.412 1.098 -0.150 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.079 -0.398 0.700 1.00 0.00 H new ATOM 0 HG LEU A 44 6.867 0.821 0.444 1.00 0.00 H new ATOM 0 HD11 LEU A 44 6.568 1.506 2.827 1.00 0.00 H new ATOM 0 HD12 LEU A 44 5.366 2.290 1.774 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.895 0.901 2.783 1.00 0.00 H new ATOM 0 HD21 LEU A 44 7.438 -0.745 2.287 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.779 -1.388 2.247 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.856 -1.618 0.849 1.00 0.00 H new ATOM 727 N LEU A 45 3.540 0.090 -2.703 1.00 0.00 N ATOM 728 CA LEU A 45 2.356 -0.054 -3.560 1.00 0.00 C ATOM 729 C LEU A 45 2.605 -1.151 -4.594 1.00 0.00 C ATOM 730 O LEU A 45 1.790 -2.067 -4.761 1.00 0.00 O ATOM 731 CB LEU A 45 2.061 1.288 -4.254 1.00 0.00 C ATOM 732 CG LEU A 45 1.038 1.116 -5.403 1.00 0.00 C ATOM 733 CD1 LEU A 45 -0.293 0.567 -4.864 1.00 0.00 C ATOM 734 CD2 LEU A 45 0.791 2.474 -6.077 1.00 0.00 C ATOM 0 H LEU A 45 3.987 1.006 -2.749 1.00 0.00 H new ATOM 0 HA LEU A 45 1.493 -0.334 -2.956 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.675 2.000 -3.524 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.987 1.707 -4.649 1.00 0.00 H new ATOM 0 HG LEU A 45 1.443 0.409 -6.127 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.999 0.453 -5.686 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.123 -0.402 -4.394 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.701 1.260 -4.129 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.071 2.353 -6.886 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.398 3.178 -5.344 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.729 2.856 -6.480 1.00 0.00 H new ATOM 746 N ALA A 46 3.753 -1.053 -5.264 1.00 0.00 N ATOM 747 CA ALA A 46 4.144 -2.044 -6.273 1.00 0.00 C ATOM 748 C ALA A 46 4.270 -3.425 -5.623 1.00 0.00 C ATOM 749 O ALA A 46 3.832 -4.435 -6.183 1.00 0.00 O ATOM 750 CB ALA A 46 5.483 -1.649 -6.904 1.00 0.00 C ATOM 0 H ALA A 46 4.428 -0.301 -5.129 1.00 0.00 H new ATOM 0 HA ALA A 46 3.379 -2.079 -7.049 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.766 -2.390 -7.652 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.387 -0.673 -7.379 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.250 -1.603 -6.131 1.00 0.00 H new ATOM 756 N GLU A 47 4.856 -3.438 -4.425 1.00 0.00 N ATOM 757 CA GLU A 47 5.039 -4.664 -3.658 1.00 0.00 C ATOM 758 C GLU A 47 3.687 -5.272 -3.286 1.00 0.00 C ATOM 759 O GLU A 47 3.521 -6.494 -3.310 1.00 0.00 O ATOM 760 CB GLU A 47 5.836 -4.348 -2.384 1.00 0.00 C ATOM 761 CG GLU A 47 7.330 -4.178 -2.721 1.00 0.00 C ATOM 762 CD GLU A 47 7.947 -5.520 -3.141 1.00 0.00 C ATOM 763 OE1 GLU A 47 7.939 -6.438 -2.334 1.00 0.00 O ATOM 764 OE2 GLU A 47 8.430 -5.608 -4.261 1.00 0.00 O ATOM 0 H GLU A 47 5.214 -2.602 -3.964 1.00 0.00 H new ATOM 0 HA GLU A 47 5.585 -5.385 -4.266 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.453 -3.437 -1.923 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.708 -5.151 -1.658 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.446 -3.451 -3.525 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.861 -3.783 -1.855 1.00 0.00 H new ATOM 771 N ALA A 48 2.722 -4.411 -2.955 1.00 0.00 N ATOM 772 CA ALA A 48 1.385 -4.876 -2.597 1.00 0.00 C ATOM 773 C ALA A 48 0.742 -5.543 -3.808 1.00 0.00 C ATOM 774 O ALA A 48 0.120 -6.602 -3.689 1.00 0.00 O ATOM 775 CB ALA A 48 0.522 -3.702 -2.126 1.00 0.00 C ATOM 0 H ALA A 48 2.842 -3.398 -2.928 1.00 0.00 H new ATOM 0 HA ALA A 48 1.462 -5.597 -1.783 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.472 -4.064 -1.863 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.983 -3.239 -1.253 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.440 -2.967 -2.926 1.00 0.00 H new ATOM 781 N LYS A 49 0.917 -4.919 -4.975 1.00 0.00 N ATOM 782 CA LYS A 49 0.369 -5.459 -6.217 1.00 0.00 C ATOM 783 C LYS A 49 1.016 -6.815 -6.517 1.00 0.00 C ATOM 784 O LYS A 49 0.362 -7.727 -7.026 1.00 0.00 O ATOM 785 CB LYS A 49 0.632 -4.488 -7.378 1.00 0.00 C ATOM 786 CG LYS A 49 -0.509 -4.579 -8.404 1.00 0.00 C ATOM 787 CD LYS A 49 -0.076 -3.923 -9.725 1.00 0.00 C ATOM 788 CE LYS A 49 -1.299 -3.345 -10.447 1.00 0.00 C ATOM 789 NZ LYS A 49 -0.908 -2.925 -11.824 1.00 0.00 N ATOM 0 H LYS A 49 1.431 -4.045 -5.084 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.707 -5.589 -6.104 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.713 -3.469 -7.000 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.582 -4.727 -7.856 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.774 -5.622 -8.575 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -1.399 -4.084 -8.016 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.648 -3.132 -9.528 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.419 -4.657 -10.361 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -2.093 -4.090 -10.494 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -1.693 -2.493 -9.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.736 -2.533 -12.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.164 -2.201 -11.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.551 -3.748 -12.350 1.00 0.00 H new ATOM 803 N LYS A 50 2.311 -6.926 -6.187 1.00 0.00 N ATOM 804 CA LYS A 50 3.064 -8.160 -6.405 1.00 0.00 C ATOM 805 C LYS A 50 2.423 -9.311 -5.632 1.00 0.00 C ATOM 806 O LYS A 50 2.249 -10.410 -6.168 1.00 0.00 O ATOM 807 CB LYS A 50 4.509 -7.954 -5.933 1.00 0.00 C ATOM 808 CG LYS A 50 5.386 -9.134 -6.376 1.00 0.00 C ATOM 809 CD LYS A 50 6.861 -8.824 -6.074 1.00 0.00 C ATOM 810 CE LYS A 50 7.145 -8.982 -4.573 1.00 0.00 C ATOM 811 NZ LYS A 50 8.526 -8.504 -4.277 1.00 0.00 N ATOM 0 H LYS A 50 2.855 -6.172 -5.768 1.00 0.00 H new ATOM 0 HA LYS A 50 3.056 -8.408 -7.466 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.904 -7.024 -6.343 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.535 -7.860 -4.847 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.081 -10.042 -5.856 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.254 -9.318 -7.442 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.504 -9.494 -6.645 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.098 -7.808 -6.390 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.419 -8.413 -3.992 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.039 -10.026 -4.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.726 -8.626 -3.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.211 -9.054 -4.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.606 -7.498 -4.527 1.00 0.00 H new ATOM 825 N LEU A 51 2.061 -9.036 -4.374 1.00 0.00 N ATOM 826 CA LEU A 51 1.415 -10.036 -3.523 1.00 0.00 C ATOM 827 C LEU A 51 0.070 -10.439 -4.121 1.00 0.00 C ATOM 828 O LEU A 51 -0.269 -11.625 -4.162 1.00 0.00 O ATOM 829 CB LEU A 51 1.221 -9.464 -2.109 1.00 0.00 C ATOM 830 CG LEU A 51 2.580 -9.374 -1.391 1.00 0.00 C ATOM 831 CD1 LEU A 51 2.424 -8.574 -0.094 1.00 0.00 C ATOM 832 CD2 LEU A 51 3.098 -10.786 -1.061 1.00 0.00 C ATOM 0 H LEU A 51 2.205 -8.131 -3.925 1.00 0.00 H new ATOM 0 HA LEU A 51 2.048 -10.921 -3.463 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.764 -8.476 -2.166 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.541 -10.098 -1.541 1.00 0.00 H new ATOM 0 HG LEU A 51 3.294 -8.875 -2.046 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.387 -8.511 0.413 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.070 -7.570 -0.326 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.704 -9.071 0.556 1.00 0.00 H new ATOM 0 HD21 LEU A 51 4.060 -10.711 -0.553 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.384 -11.293 -0.412 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.218 -11.354 -1.983 1.00 0.00 H new ATOM 844 N ASN A 52 -0.680 -9.442 -4.600 1.00 0.00 N ATOM 845 CA ASN A 52 -1.983 -9.690 -5.222 1.00 0.00 C ATOM 846 C ASN A 52 -1.823 -10.580 -6.452 1.00 0.00 C ATOM 847 O ASN A 52 -2.551 -11.559 -6.617 1.00 0.00 O ATOM 848 CB ASN A 52 -2.625 -8.350 -5.620 1.00 0.00 C ATOM 849 CG ASN A 52 -3.850 -8.563 -6.513 1.00 0.00 C ATOM 850 OD1 ASN A 52 -4.991 -8.882 -5.977 1.00 0.00 O flip ATOM 851 ND2 ASN A 52 -3.760 -8.433 -7.734 1.00 0.00 N flip ATOM 0 H ASN A 52 -0.408 -8.459 -4.569 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.628 -10.201 -4.507 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.917 -7.804 -4.723 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -1.893 -7.735 -6.144 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -2.866 -8.183 -8.156 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -4.580 -8.575 -8.324 1.00 0.00 H new ATOM 858 N ASP A 53 -0.866 -10.220 -7.309 1.00 0.00 N ATOM 859 CA ASP A 53 -0.609 -10.976 -8.534 1.00 0.00 C ATOM 860 C ASP A 53 -0.177 -12.407 -8.226 1.00 0.00 C ATOM 861 O ASP A 53 -0.544 -13.339 -8.949 1.00 0.00 O ATOM 862 CB ASP A 53 0.486 -10.279 -9.350 1.00 0.00 C ATOM 863 CG ASP A 53 0.649 -10.952 -10.716 1.00 0.00 C ATOM 864 OD1 ASP A 53 -0.109 -10.620 -11.615 1.00 0.00 O ATOM 865 OD2 ASP A 53 1.525 -11.793 -10.843 1.00 0.00 O ATOM 0 H ASP A 53 -0.258 -9.412 -7.177 1.00 0.00 H new ATOM 0 HA ASP A 53 -1.536 -11.014 -9.106 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.234 -9.227 -9.484 1.00 0.00 H new ATOM 0 HB3 ASP A 53 1.430 -10.313 -8.806 1.00 0.00 H new ATOM 870 N ALA A 54 0.631 -12.567 -7.176 1.00 0.00 N ATOM 871 CA ALA A 54 1.143 -13.885 -6.809 1.00 0.00 C ATOM 872 C ALA A 54 0.086 -14.756 -6.115 1.00 0.00 C ATOM 873 O ALA A 54 -0.125 -15.908 -6.503 1.00 0.00 O ATOM 874 CB ALA A 54 2.358 -13.724 -5.889 1.00 0.00 C ATOM 0 H ALA A 54 0.942 -11.807 -6.571 1.00 0.00 H new ATOM 0 HA ALA A 54 1.426 -14.392 -7.732 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.740 -14.707 -5.615 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.136 -13.164 -6.408 1.00 0.00 H new ATOM 0 HB3 ALA A 54 2.063 -13.186 -4.988 1.00 0.00 H new ATOM 880 N GLN A 55 -0.553 -14.206 -5.076 1.00 0.00 N ATOM 881 CA GLN A 55 -1.570 -14.946 -4.310 1.00 0.00 C ATOM 882 C GLN A 55 -2.814 -15.247 -5.151 1.00 0.00 C ATOM 883 O GLN A 55 -3.520 -16.225 -4.883 1.00 0.00 O ATOM 884 CB GLN A 55 -1.983 -14.151 -3.058 1.00 0.00 C ATOM 885 CG GLN A 55 -0.789 -14.004 -2.103 1.00 0.00 C ATOM 886 CD GLN A 55 -1.071 -12.877 -1.115 1.00 0.00 C ATOM 887 OE1 GLN A 55 -1.423 -11.709 -1.576 1.00 0.00 O flip ATOM 888 NE2 GLN A 55 -0.971 -13.063 0.097 1.00 0.00 N flip ATOM 0 H GLN A 55 -0.387 -13.256 -4.745 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.120 -15.894 -4.015 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.349 -13.166 -3.348 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -2.803 -14.659 -2.550 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -0.619 -14.938 -1.568 1.00 0.00 H new ATOM 0 HG3 GLN A 55 0.119 -13.790 -2.667 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -0.695 -13.979 0.451 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -1.164 -12.301 0.747 1.00 0.00 H new ATOM 897 N ALA A 56 -3.091 -14.394 -6.144 1.00 0.00 N ATOM 898 CA ALA A 56 -4.269 -14.565 -7.002 1.00 0.00 C ATOM 899 C ALA A 56 -4.289 -15.953 -7.667 1.00 0.00 C ATOM 900 O ALA A 56 -3.233 -16.544 -7.912 1.00 0.00 O ATOM 901 CB ALA A 56 -4.293 -13.477 -8.081 1.00 0.00 C ATOM 0 H ALA A 56 -2.518 -13.582 -6.373 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.154 -14.479 -6.372 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -5.170 -13.611 -8.714 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.333 -12.496 -7.608 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.392 -13.549 -8.690 1.00 0.00 H new ATOM 907 N PRO A 57 -5.471 -16.474 -7.957 1.00 0.00 N ATOM 908 CA PRO A 57 -5.633 -17.815 -8.603 1.00 0.00 C ATOM 909 C PRO A 57 -5.165 -17.816 -10.059 1.00 0.00 C ATOM 910 O PRO A 57 -5.175 -16.777 -10.727 1.00 0.00 O ATOM 911 CB PRO A 57 -7.137 -18.098 -8.502 1.00 0.00 C ATOM 912 CG PRO A 57 -7.785 -16.758 -8.395 1.00 0.00 C ATOM 913 CD PRO A 57 -6.780 -15.839 -7.706 1.00 0.00 C ATOM 0 HA PRO A 57 -5.025 -18.577 -8.115 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.495 -18.639 -9.378 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.363 -18.715 -7.632 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -8.047 -16.375 -9.381 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -8.710 -16.820 -7.821 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -6.818 -14.830 -8.117 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.984 -15.757 -6.638 1.00 0.00 H new ATOM 921 N LYS A 58 -4.757 -18.995 -10.532 1.00 0.00 N ATOM 922 CA LYS A 58 -4.275 -19.166 -11.907 1.00 0.00 C ATOM 923 C LYS A 58 -5.361 -19.808 -12.778 1.00 0.00 C ATOM 924 O LYS A 58 -5.686 -19.236 -13.807 1.00 0.00 O ATOM 925 CB LYS A 58 -3.015 -20.050 -11.915 1.00 0.00 C ATOM 926 CG LYS A 58 -1.820 -19.287 -11.308 1.00 0.00 C ATOM 927 CD LYS A 58 -1.814 -19.432 -9.775 1.00 0.00 C ATOM 928 CE LYS A 58 -0.628 -18.663 -9.178 1.00 0.00 C ATOM 929 NZ LYS A 58 -0.977 -18.207 -7.801 1.00 0.00 N ATOM 930 OXT LYS A 58 -5.850 -20.864 -12.405 1.00 0.00 O ATOM 0 H LYS A 58 -4.750 -19.852 -9.980 1.00 0.00 H new ATOM 0 HA LYS A 58 -4.031 -18.185 -12.314 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -3.199 -20.962 -11.347 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -2.781 -20.352 -12.936 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -0.887 -19.672 -11.720 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.877 -18.233 -11.580 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -2.749 -19.052 -9.362 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.749 -20.485 -9.502 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.256 -19.300 -9.149 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -0.383 -17.806 -9.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -0.268 -17.521 -7.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -1.915 -17.758 -7.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.992 -19.024 -7.158 1.00 0.00 H new TER 944 LYS A 58