USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 350 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 28 HIS :FLIP no HE2:sc= -0.424 F(o=-0.94,f=-0.42) USER MOD Set 1.2: A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN :FLIP amide:sc= -0.175 F(o=-1.1!,f=-0.17) USER MOD Single : A 32 ASN :FLIP amide:sc= -1.92! C(o=-3.1!,f=-1.9!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN :FLIP amide:sc= -0.823 F(o=-1.8,f=-0.82) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot -90:sc= -1.08 USER MOD Single : A 43 HIS : no HE2:sc= -4.31! C(o=-4.3!,f=-6.1!) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.826 F(o=-1.5,f=-0.83) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0899 USER MOD Single : A 48 MET CE :methyl 161:sc= -0.0211 (180deg=-0.423) USER MOD Single : A 52 ASN : amide:sc= -0.173 X(o=-0.17,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N TYR A 4 -5.062 -3.663 5.902 1.00 0.54 N ATOM 36 CA TYR A 4 -5.798 -4.953 5.807 1.00 0.43 C ATOM 37 C TYR A 4 -6.129 -5.517 7.190 1.00 0.35 C ATOM 38 O TYR A 4 -5.463 -5.233 8.167 1.00 0.45 O ATOM 39 CB TYR A 4 -4.926 -5.961 5.042 1.00 0.52 C ATOM 40 CG TYR A 4 -5.397 -6.087 3.587 1.00 0.30 C ATOM 41 CD1 TYR A 4 -6.652 -6.579 3.295 1.00 0.47 C ATOM 42 CD2 TYR A 4 -4.563 -5.727 2.544 1.00 0.18 C ATOM 43 CE1 TYR A 4 -7.070 -6.703 1.984 1.00 0.56 C ATOM 44 CE2 TYR A 4 -4.980 -5.855 1.235 1.00 0.40 C ATOM 45 CZ TYR A 4 -6.236 -6.342 0.943 1.00 0.55 C ATOM 46 OH TYR A 4 -6.655 -6.458 -0.367 1.00 0.81 O ATOM 0 HA TYR A 4 -6.738 -4.778 5.284 1.00 0.43 H new ATOM 0 HB2 TYR A 4 -3.884 -5.641 5.066 1.00 0.52 H new ATOM 0 HB3 TYR A 4 -4.972 -6.934 5.530 1.00 0.52 H new ATOM 0 HD1 TYR A 4 -7.313 -6.870 4.098 1.00 0.47 H new ATOM 0 HD2 TYR A 4 -3.576 -5.342 2.756 1.00 0.18 H new ATOM 0 HE1 TYR A 4 -8.057 -7.085 1.771 1.00 0.56 H new ATOM 0 HE2 TYR A 4 -4.316 -5.571 0.432 1.00 0.40 H new ATOM 0 HH TYR A 4 -5.940 -6.158 -0.967 1.00 0.81 H new ATOM 56 N VAL A 5 -7.164 -6.309 7.225 1.00 0.22 N ATOM 57 CA VAL A 5 -7.612 -6.942 8.497 1.00 0.16 C ATOM 58 C VAL A 5 -8.176 -8.316 8.205 1.00 0.30 C ATOM 59 O VAL A 5 -8.258 -8.707 7.067 1.00 0.65 O ATOM 60 CB VAL A 5 -8.777 -6.149 9.063 1.00 0.14 C ATOM 61 CG1 VAL A 5 -8.403 -4.672 9.210 1.00 0.17 C ATOM 62 CG2 VAL A 5 -9.955 -6.288 8.093 1.00 0.24 C ATOM 0 H VAL A 5 -7.729 -6.549 6.410 1.00 0.22 H new ATOM 0 HA VAL A 5 -6.763 -6.982 9.179 1.00 0.16 H new ATOM 0 HB VAL A 5 -9.040 -6.531 10.049 1.00 0.14 H new ATOM 0 HG11 VAL A 5 -9.251 -4.121 9.617 1.00 0.17 H new ATOM 0 HG12 VAL A 5 -7.552 -4.578 9.884 1.00 0.17 H new ATOM 0 HG13 VAL A 5 -8.140 -4.264 8.234 1.00 0.17 H new ATOM 0 HG21 VAL A 5 -10.808 -5.727 8.474 1.00 0.24 H new ATOM 0 HG22 VAL A 5 -9.670 -5.896 7.117 1.00 0.24 H new ATOM 0 HG23 VAL A 5 -10.225 -7.340 7.997 1.00 0.24 H new ATOM 72 N GLN A 6 -8.509 -9.030 9.239 1.00 0.17 N ATOM 73 CA GLN A 6 -9.092 -10.393 9.048 1.00 0.22 C ATOM 74 C GLN A 6 -10.423 -10.415 9.749 1.00 0.27 C ATOM 75 O GLN A 6 -10.478 -10.386 10.949 1.00 0.40 O ATOM 76 CB GLN A 6 -8.243 -11.483 9.686 1.00 0.21 C ATOM 77 CG GLN A 6 -6.774 -11.184 9.515 1.00 0.06 C ATOM 78 CD GLN A 6 -5.982 -12.464 9.776 1.00 0.27 C ATOM 79 OE1 GLN A 6 -6.417 -13.588 9.264 1.00 0.41 O flip ATOM 80 NE2 GLN A 6 -4.969 -12.457 10.446 1.00 0.35 N flip ATOM 0 H GLN A 6 -8.405 -8.734 10.209 1.00 0.17 H new ATOM 0 HA GLN A 6 -9.159 -10.584 7.977 1.00 0.22 H new ATOM 0 HB2 GLN A 6 -8.482 -11.563 10.747 1.00 0.21 H new ATOM 0 HB3 GLN A 6 -8.478 -12.446 9.233 1.00 0.21 H new ATOM 0 HG2 GLN A 6 -6.578 -10.816 8.508 1.00 0.06 H new ATOM 0 HG3 GLN A 6 -6.465 -10.400 10.206 1.00 0.06 H new ATOM 0 HE21 GLN A 6 -4.628 -11.583 10.846 1.00 0.35 H new ATOM 0 HE22 GLN A 6 -4.459 -13.325 10.609 1.00 0.35 H new ATOM 89 N ALA A 7 -11.462 -10.446 8.992 1.00 0.24 N ATOM 90 CA ALA A 7 -12.810 -10.469 9.603 1.00 0.20 C ATOM 91 C ALA A 7 -12.830 -11.213 10.949 1.00 0.20 C ATOM 92 O ALA A 7 -12.581 -12.400 11.016 1.00 0.22 O ATOM 93 CB ALA A 7 -13.725 -11.167 8.612 1.00 0.16 C ATOM 0 H ALA A 7 -11.443 -10.457 7.972 1.00 0.24 H new ATOM 0 HA ALA A 7 -13.134 -9.450 9.812 1.00 0.20 H new ATOM 0 HB1 ALA A 7 -14.736 -11.210 9.018 1.00 0.16 H new ATOM 0 HB2 ALA A 7 -13.734 -10.614 7.673 1.00 0.16 H new ATOM 0 HB3 ALA A 7 -13.363 -12.179 8.433 1.00 0.16 H new ATOM 99 N LEU A 8 -13.134 -10.481 11.992 1.00 0.22 N ATOM 100 CA LEU A 8 -13.185 -11.076 13.353 1.00 0.21 C ATOM 101 C LEU A 8 -14.438 -11.918 13.500 1.00 0.22 C ATOM 102 O LEU A 8 -14.416 -12.989 14.072 1.00 0.28 O ATOM 103 CB LEU A 8 -13.245 -9.919 14.357 1.00 0.29 C ATOM 104 CG LEU A 8 -13.047 -10.446 15.783 1.00 0.47 C ATOM 105 CD1 LEU A 8 -11.553 -10.627 16.062 1.00 1.88 C ATOM 106 CD2 LEU A 8 -13.617 -9.422 16.763 1.00 1.62 C ATOM 0 H LEU A 8 -13.351 -9.485 11.953 1.00 0.22 H new ATOM 0 HA LEU A 8 -12.312 -11.706 13.525 1.00 0.21 H new ATOM 0 HB2 LEU A 8 -12.475 -9.184 14.123 1.00 0.29 H new ATOM 0 HB3 LEU A 8 -14.206 -9.410 14.280 1.00 0.29 H new ATOM 0 HG LEU A 8 -13.554 -11.404 15.897 1.00 0.47 H new ATOM 0 HD11 LEU A 8 -11.415 -11.002 17.076 1.00 1.88 H new ATOM 0 HD12 LEU A 8 -11.134 -11.340 15.352 1.00 1.88 H new ATOM 0 HD13 LEU A 8 -11.045 -9.669 15.957 1.00 1.88 H new ATOM 0 HD21 LEU A 8 -13.484 -9.782 17.783 1.00 1.62 H new ATOM 0 HD22 LEU A 8 -13.095 -8.473 16.642 1.00 1.62 H new ATOM 0 HD23 LEU A 8 -14.679 -9.280 16.564 1.00 1.62 H new ATOM 118 N PHE A 9 -15.512 -11.388 12.996 1.00 0.27 N ATOM 119 CA PHE A 9 -16.800 -12.107 13.068 1.00 0.33 C ATOM 120 C PHE A 9 -17.413 -12.106 11.697 1.00 0.22 C ATOM 121 O PHE A 9 -16.898 -11.525 10.762 1.00 0.20 O ATOM 122 CB PHE A 9 -17.788 -11.336 13.942 1.00 0.57 C ATOM 123 CG PHE A 9 -17.958 -12.012 15.304 1.00 0.86 C ATOM 124 CD1 PHE A 9 -17.017 -11.822 16.299 1.00 0.94 C ATOM 125 CD2 PHE A 9 -19.072 -12.785 15.568 1.00 1.23 C ATOM 126 CE1 PHE A 9 -17.192 -12.396 17.542 1.00 1.25 C ATOM 127 CE2 PHE A 9 -19.247 -13.358 16.811 1.00 1.62 C ATOM 128 CZ PHE A 9 -18.306 -13.164 17.797 1.00 1.58 C ATOM 0 H PHE A 9 -15.549 -10.479 12.534 1.00 0.27 H new ATOM 0 HA PHE A 9 -16.616 -13.107 13.461 1.00 0.33 H new ATOM 0 HB2 PHE A 9 -17.436 -10.314 14.081 1.00 0.57 H new ATOM 0 HB3 PHE A 9 -18.753 -11.275 13.439 1.00 0.57 H new ATOM 0 HD1 PHE A 9 -16.141 -11.222 16.103 1.00 0.94 H new ATOM 0 HD2 PHE A 9 -19.811 -12.942 14.796 1.00 1.23 H new ATOM 0 HE1 PHE A 9 -16.454 -12.243 18.316 1.00 1.25 H new ATOM 0 HE2 PHE A 9 -20.122 -13.959 17.010 1.00 1.62 H new ATOM 0 HZ PHE A 9 -18.441 -13.614 18.770 1.00 1.58 H new ATOM 138 N ASP A 10 -18.493 -12.759 11.618 1.00 0.18 N ATOM 139 CA ASP A 10 -19.205 -12.836 10.355 1.00 0.08 C ATOM 140 C ASP A 10 -20.073 -11.598 10.292 1.00 0.10 C ATOM 141 O ASP A 10 -20.849 -11.349 11.193 1.00 0.19 O ATOM 142 CB ASP A 10 -20.069 -14.086 10.382 1.00 0.03 C ATOM 143 CG ASP A 10 -19.630 -14.982 11.545 1.00 0.18 C ATOM 144 OD1 ASP A 10 -19.966 -14.622 12.662 1.00 0.83 O ATOM 145 OD2 ASP A 10 -18.989 -15.979 11.252 1.00 0.56 O ATOM 0 H ASP A 10 -18.929 -13.258 12.393 1.00 0.18 H new ATOM 0 HA ASP A 10 -18.541 -12.886 9.492 1.00 0.08 H new ATOM 0 HB2 ASP A 10 -21.119 -13.814 10.494 1.00 0.03 H new ATOM 0 HB3 ASP A 10 -19.978 -14.625 9.439 1.00 0.03 H new ATOM 150 N PHE A 11 -19.936 -10.851 9.245 1.00 0.07 N ATOM 151 CA PHE A 11 -20.755 -9.614 9.133 1.00 0.07 C ATOM 152 C PHE A 11 -21.869 -9.712 8.107 1.00 0.13 C ATOM 153 O PHE A 11 -21.626 -9.690 6.916 1.00 0.23 O ATOM 154 CB PHE A 11 -19.827 -8.463 8.728 1.00 0.12 C ATOM 155 CG PHE A 11 -20.645 -7.175 8.718 1.00 0.09 C ATOM 156 CD1 PHE A 11 -21.216 -6.706 9.885 1.00 0.08 C ATOM 157 CD2 PHE A 11 -20.881 -6.501 7.536 1.00 0.10 C ATOM 158 CE1 PHE A 11 -22.019 -5.589 9.867 1.00 0.07 C ATOM 159 CE2 PHE A 11 -21.683 -5.383 7.519 1.00 0.09 C ATOM 160 CZ PHE A 11 -22.253 -4.926 8.682 1.00 0.08 C ATOM 0 H PHE A 11 -19.302 -11.035 8.467 1.00 0.07 H new ATOM 0 HA PHE A 11 -21.227 -9.451 10.102 1.00 0.07 H new ATOM 0 HB2 PHE A 11 -18.996 -8.380 9.428 1.00 0.12 H new ATOM 0 HB3 PHE A 11 -19.398 -8.649 7.744 1.00 0.12 H new ATOM 0 HD1 PHE A 11 -21.031 -7.219 10.817 1.00 0.08 H new ATOM 0 HD2 PHE A 11 -20.433 -6.854 6.619 1.00 0.10 H new ATOM 0 HE1 PHE A 11 -22.466 -5.231 10.783 1.00 0.07 H new ATOM 0 HE2 PHE A 11 -21.865 -4.864 6.589 1.00 0.09 H new ATOM 0 HZ PHE A 11 -22.883 -4.049 8.668 1.00 0.08 H new ATOM 170 N ASP A 12 -23.077 -9.825 8.591 1.00 0.18 N ATOM 171 CA ASP A 12 -24.210 -9.915 7.639 1.00 0.32 C ATOM 172 C ASP A 12 -24.656 -8.496 7.308 1.00 0.26 C ATOM 173 O ASP A 12 -24.927 -7.728 8.209 1.00 0.23 O ATOM 174 CB ASP A 12 -25.429 -10.576 8.273 1.00 0.47 C ATOM 175 CG ASP A 12 -25.185 -12.078 8.447 1.00 0.80 C ATOM 176 OD1 ASP A 12 -24.030 -12.421 8.634 1.00 0.96 O ATOM 177 OD2 ASP A 12 -26.169 -12.798 8.382 1.00 0.88 O ATOM 0 H ASP A 12 -23.321 -9.858 9.581 1.00 0.18 H new ATOM 0 HA ASP A 12 -23.873 -10.489 6.775 1.00 0.32 H new ATOM 0 HB2 ASP A 12 -25.637 -10.119 9.241 1.00 0.47 H new ATOM 0 HB3 ASP A 12 -26.307 -10.413 7.648 1.00 0.47 H new ATOM 247 N GLU A 18 -23.805 -1.225 2.028 1.00 0.87 N ATOM 248 CA GLU A 18 -22.520 -1.589 2.697 1.00 0.66 C ATOM 249 C GLU A 18 -22.035 -3.003 2.370 1.00 0.38 C ATOM 250 O GLU A 18 -22.617 -3.721 1.581 1.00 0.50 O ATOM 251 CB GLU A 18 -22.615 -1.343 4.204 1.00 1.22 C ATOM 252 CG GLU A 18 -22.855 -2.646 4.935 1.00 0.56 C ATOM 253 CD GLU A 18 -23.315 -2.358 6.365 1.00 0.69 C ATOM 254 OE1 GLU A 18 -22.856 -1.356 6.885 1.00 0.74 O ATOM 255 OE2 GLU A 18 -24.104 -3.150 6.853 1.00 0.77 O ATOM 0 HA GLU A 18 -21.753 -0.931 2.287 1.00 0.66 H new ATOM 0 HB2 GLU A 18 -21.695 -0.881 4.563 1.00 1.22 H new ATOM 0 HB3 GLU A 18 -23.425 -0.645 4.415 1.00 1.22 H new ATOM 0 HG2 GLU A 18 -23.609 -3.234 4.412 1.00 0.56 H new ATOM 0 HG3 GLU A 18 -21.941 -3.240 4.949 1.00 0.56 H new ATOM 262 N LEU A 19 -20.963 -3.337 3.009 1.00 0.16 N ATOM 263 CA LEU A 19 -20.301 -4.657 2.847 1.00 0.11 C ATOM 264 C LEU A 19 -20.942 -5.841 3.594 1.00 0.15 C ATOM 265 O LEU A 19 -21.837 -5.690 4.399 1.00 0.21 O ATOM 266 CB LEU A 19 -18.890 -4.433 3.405 1.00 0.23 C ATOM 267 CG LEU A 19 -17.864 -5.124 2.526 1.00 0.33 C ATOM 268 CD1 LEU A 19 -17.555 -4.260 1.304 1.00 0.35 C ATOM 269 CD2 LEU A 19 -16.571 -5.321 3.325 1.00 0.42 C ATOM 0 H LEU A 19 -20.492 -2.720 3.671 1.00 0.16 H new ATOM 0 HA LEU A 19 -20.365 -4.948 1.798 1.00 0.11 H new ATOM 0 HB2 LEU A 19 -18.676 -3.365 3.456 1.00 0.23 H new ATOM 0 HB3 LEU A 19 -18.828 -4.819 4.422 1.00 0.23 H new ATOM 0 HG LEU A 19 -18.262 -6.085 2.202 1.00 0.33 H new ATOM 0 HD11 LEU A 19 -16.818 -4.764 0.679 1.00 0.35 H new ATOM 0 HD12 LEU A 19 -18.468 -4.101 0.731 1.00 0.35 H new ATOM 0 HD13 LEU A 19 -17.158 -3.298 1.629 1.00 0.35 H new ATOM 0 HD21 LEU A 19 -15.829 -5.817 2.700 1.00 0.42 H new ATOM 0 HD22 LEU A 19 -16.188 -4.351 3.642 1.00 0.42 H new ATOM 0 HD23 LEU A 19 -16.775 -5.935 4.202 1.00 0.42 H new ATOM 281 N GLY A 20 -20.437 -7.012 3.248 1.00 0.18 N ATOM 282 CA GLY A 20 -20.906 -8.304 3.847 1.00 0.20 C ATOM 283 C GLY A 20 -19.824 -9.378 3.649 1.00 0.19 C ATOM 284 O GLY A 20 -19.442 -9.661 2.531 1.00 0.22 O ATOM 0 H GLY A 20 -19.698 -7.122 2.554 1.00 0.18 H new ATOM 0 HA2 GLY A 20 -21.113 -8.172 4.909 1.00 0.20 H new ATOM 0 HA3 GLY A 20 -21.838 -8.619 3.377 1.00 0.20 H new ATOM 288 N PHE A 21 -19.346 -9.962 4.726 1.00 0.14 N ATOM 289 CA PHE A 21 -18.292 -11.007 4.567 1.00 0.15 C ATOM 290 C PHE A 21 -18.360 -12.073 5.659 1.00 0.07 C ATOM 291 O PHE A 21 -19.297 -12.117 6.431 1.00 0.09 O ATOM 292 CB PHE A 21 -16.926 -10.328 4.633 1.00 0.17 C ATOM 293 CG PHE A 21 -16.932 -9.317 5.770 1.00 0.14 C ATOM 294 CD1 PHE A 21 -17.521 -8.095 5.588 1.00 0.13 C ATOM 295 CD2 PHE A 21 -16.318 -9.603 6.973 1.00 0.14 C ATOM 296 CE1 PHE A 21 -17.505 -7.158 6.592 1.00 0.11 C ATOM 297 CE2 PHE A 21 -16.286 -8.661 7.989 1.00 0.12 C ATOM 298 CZ PHE A 21 -16.887 -7.436 7.795 1.00 0.11 C ATOM 0 H PHE A 21 -19.634 -9.764 5.684 1.00 0.14 H new ATOM 0 HA PHE A 21 -18.452 -11.502 3.609 1.00 0.15 H new ATOM 0 HB2 PHE A 21 -16.144 -11.070 4.793 1.00 0.17 H new ATOM 0 HB3 PHE A 21 -16.706 -9.831 3.688 1.00 0.17 H new ATOM 0 HD1 PHE A 21 -18.002 -7.866 4.648 1.00 0.13 H new ATOM 0 HD2 PHE A 21 -15.859 -10.569 7.124 1.00 0.14 H new ATOM 0 HE1 PHE A 21 -17.978 -6.199 6.440 1.00 0.11 H new ATOM 0 HE2 PHE A 21 -15.795 -8.885 8.924 1.00 0.12 H new ATOM 0 HZ PHE A 21 -16.875 -6.696 8.581 1.00 0.11 H new ATOM 308 N ARG A 22 -17.345 -12.904 5.702 1.00 0.07 N ATOM 309 CA ARG A 22 -17.313 -13.982 6.726 1.00 0.03 C ATOM 310 C ARG A 22 -15.948 -14.111 7.389 1.00 0.12 C ATOM 311 O ARG A 22 -14.936 -14.059 6.718 1.00 0.29 O ATOM 312 CB ARG A 22 -17.625 -15.304 6.017 1.00 0.11 C ATOM 313 CG ARG A 22 -19.089 -15.320 5.580 1.00 0.45 C ATOM 314 CD ARG A 22 -19.795 -16.481 6.277 1.00 0.97 C ATOM 315 NE ARG A 22 -19.095 -17.747 5.922 1.00 1.21 N ATOM 316 CZ ARG A 22 -19.002 -18.697 6.809 1.00 2.17 C ATOM 317 NH1 ARG A 22 -20.097 -19.222 7.281 1.00 2.85 N ATOM 318 NH2 ARG A 22 -17.820 -19.095 7.188 1.00 3.56 N ATOM 0 H ARG A 22 -16.543 -12.878 5.072 1.00 0.07 H new ATOM 0 HA ARG A 22 -18.040 -13.741 7.502 1.00 0.03 H new ATOM 0 HB2 ARG A 22 -16.975 -15.425 5.150 1.00 0.11 H new ATOM 0 HB3 ARG A 22 -17.425 -16.142 6.685 1.00 0.11 H new ATOM 0 HG2 ARG A 22 -19.570 -14.376 5.836 1.00 0.45 H new ATOM 0 HG3 ARG A 22 -19.159 -15.430 4.498 1.00 0.45 H new ATOM 0 HD2 ARG A 22 -19.787 -16.335 7.357 1.00 0.97 H new ATOM 0 HD3 ARG A 22 -20.840 -16.528 5.969 1.00 0.97 H new ATOM 0 HE ARG A 22 -18.692 -17.869 4.993 1.00 1.21 H new ATOM 0 HH11 ARG A 22 -21.004 -18.888 6.955 1.00 2.85 H new ATOM 0 HH12 ARG A 22 -20.047 -19.967 7.976 1.00 2.85 H new ATOM 0 HH21 ARG A 22 -16.985 -18.664 6.791 1.00 3.56 H new ATOM 0 HH22 ARG A 22 -17.730 -19.838 7.881 1.00 3.56 H new ATOM 332 N ARG A 23 -15.962 -14.228 8.707 1.00 0.04 N ATOM 333 CA ARG A 23 -14.705 -14.373 9.481 1.00 0.12 C ATOM 334 C ARG A 23 -13.538 -14.861 8.639 1.00 0.17 C ATOM 335 O ARG A 23 -13.677 -15.721 7.793 1.00 0.21 O ATOM 336 CB ARG A 23 -14.959 -15.435 10.547 1.00 0.13 C ATOM 337 CG ARG A 23 -14.488 -14.905 11.885 1.00 0.16 C ATOM 338 CD ARG A 23 -14.418 -16.053 12.892 1.00 0.57 C ATOM 339 NE ARG A 23 -13.479 -17.088 12.379 1.00 1.95 N ATOM 340 CZ ARG A 23 -13.091 -18.047 13.172 1.00 1.26 C ATOM 341 NH1 ARG A 23 -13.966 -18.933 13.561 1.00 0.90 N ATOM 342 NH2 ARG A 23 -11.842 -18.088 13.550 1.00 1.40 N ATOM 0 H ARG A 23 -16.811 -14.227 9.273 1.00 0.04 H new ATOM 0 HA ARG A 23 -14.443 -13.394 9.883 1.00 0.12 H new ATOM 0 HB2 ARG A 23 -16.020 -15.680 10.590 1.00 0.13 H new ATOM 0 HB3 ARG A 23 -14.429 -16.354 10.298 1.00 0.13 H new ATOM 0 HG2 ARG A 23 -13.508 -14.440 11.779 1.00 0.16 H new ATOM 0 HG3 ARG A 23 -15.170 -14.134 12.243 1.00 0.16 H new ATOM 0 HD2 ARG A 23 -14.080 -15.685 13.861 1.00 0.57 H new ATOM 0 HD3 ARG A 23 -15.408 -16.484 13.042 1.00 0.57 H new ATOM 0 HE ARG A 23 -13.143 -17.047 11.417 1.00 1.95 H new ATOM 0 HH11 ARG A 23 -14.933 -18.867 13.245 1.00 0.90 H new ATOM 0 HH12 ARG A 23 -13.683 -19.691 14.182 1.00 0.90 H new ATOM 0 HH21 ARG A 23 -11.187 -17.377 13.225 1.00 1.40 H new ATOM 0 HH22 ARG A 23 -11.521 -18.831 14.170 1.00 1.40 H new ATOM 356 N GLY A 24 -12.408 -14.305 8.920 1.00 0.17 N ATOM 357 CA GLY A 24 -11.179 -14.695 8.172 1.00 0.22 C ATOM 358 C GLY A 24 -11.107 -13.917 6.864 1.00 0.18 C ATOM 359 O GLY A 24 -10.038 -13.674 6.343 1.00 0.38 O ATOM 0 H GLY A 24 -12.272 -13.593 9.637 1.00 0.17 H new ATOM 0 HA2 GLY A 24 -10.294 -14.493 8.776 1.00 0.22 H new ATOM 0 HA3 GLY A 24 -11.189 -15.766 7.970 1.00 0.22 H new ATOM 363 N ASP A 25 -12.248 -13.530 6.359 1.00 0.10 N ATOM 364 CA ASP A 25 -12.239 -12.769 5.088 1.00 0.17 C ATOM 365 C ASP A 25 -11.449 -11.495 5.307 1.00 0.18 C ATOM 366 O ASP A 25 -11.736 -10.740 6.215 1.00 0.21 O ATOM 367 CB ASP A 25 -13.678 -12.416 4.706 1.00 0.25 C ATOM 368 CG ASP A 25 -14.386 -13.668 4.180 1.00 0.44 C ATOM 369 OD1 ASP A 25 -13.884 -14.739 4.478 1.00 0.56 O ATOM 370 OD2 ASP A 25 -15.387 -13.482 3.508 1.00 1.06 O ATOM 0 H ASP A 25 -13.167 -13.706 6.766 1.00 0.10 H new ATOM 0 HA ASP A 25 -11.789 -13.360 4.290 1.00 0.17 H new ATOM 0 HB2 ASP A 25 -14.209 -12.021 5.572 1.00 0.25 H new ATOM 0 HB3 ASP A 25 -13.683 -11.635 3.945 1.00 0.25 H new ATOM 375 N PHE A 26 -10.470 -11.267 4.489 1.00 0.29 N ATOM 376 CA PHE A 26 -9.679 -10.048 4.675 1.00 0.31 C ATOM 377 C PHE A 26 -10.358 -8.793 4.140 1.00 0.28 C ATOM 378 O PHE A 26 -10.511 -8.635 2.944 1.00 0.34 O ATOM 379 CB PHE A 26 -8.372 -10.219 3.915 1.00 0.41 C ATOM 380 CG PHE A 26 -7.640 -11.477 4.377 1.00 0.38 C ATOM 381 CD1 PHE A 26 -7.875 -12.692 3.762 1.00 0.41 C ATOM 382 CD2 PHE A 26 -6.718 -11.410 5.408 1.00 0.68 C ATOM 383 CE1 PHE A 26 -7.199 -13.824 4.171 1.00 0.72 C ATOM 384 CE2 PHE A 26 -6.043 -12.541 5.816 1.00 0.90 C ATOM 385 CZ PHE A 26 -6.283 -13.748 5.198 1.00 0.92 C ATOM 0 H PHE A 26 -10.192 -11.867 3.712 1.00 0.29 H new ATOM 0 HA PHE A 26 -9.540 -9.915 5.748 1.00 0.31 H new ATOM 0 HB2 PHE A 26 -8.573 -10.281 2.845 1.00 0.41 H new ATOM 0 HB3 PHE A 26 -7.738 -9.346 4.070 1.00 0.41 H new ATOM 0 HD1 PHE A 26 -8.592 -12.756 2.957 1.00 0.41 H new ATOM 0 HD2 PHE A 26 -6.526 -10.466 5.896 1.00 0.68 H new ATOM 0 HE1 PHE A 26 -7.388 -14.770 3.686 1.00 0.72 H new ATOM 0 HE2 PHE A 26 -5.325 -12.480 6.621 1.00 0.90 H new ATOM 0 HZ PHE A 26 -5.754 -14.634 5.518 1.00 0.92 H new ATOM 395 N ILE A 27 -10.751 -7.918 5.028 1.00 0.20 N ATOM 396 CA ILE A 27 -11.400 -6.682 4.564 1.00 0.18 C ATOM 397 C ILE A 27 -10.297 -5.765 4.067 1.00 0.18 C ATOM 398 O ILE A 27 -9.233 -5.747 4.653 1.00 0.21 O ATOM 399 CB ILE A 27 -12.130 -5.984 5.763 1.00 0.14 C ATOM 400 CG1 ILE A 27 -13.587 -5.821 5.448 1.00 0.12 C ATOM 401 CG2 ILE A 27 -11.560 -4.566 5.983 1.00 0.20 C ATOM 402 CD1 ILE A 27 -14.254 -7.156 5.753 1.00 0.07 C ATOM 0 H ILE A 27 -10.648 -8.013 6.038 1.00 0.20 H new ATOM 0 HA ILE A 27 -12.129 -6.899 3.783 1.00 0.18 H new ATOM 0 HB ILE A 27 -11.984 -6.603 6.648 1.00 0.14 H new ATOM 0 HG12 ILE A 27 -14.026 -5.024 6.048 1.00 0.12 H new ATOM 0 HG13 ILE A 27 -13.728 -5.548 4.402 1.00 0.12 H new ATOM 0 HG21 ILE A 27 -12.076 -4.092 6.818 1.00 0.20 H new ATOM 0 HG22 ILE A 27 -10.495 -4.632 6.204 1.00 0.20 H new ATOM 0 HG23 ILE A 27 -11.707 -3.971 5.082 1.00 0.20 H new ATOM 0 HD11 ILE A 27 -15.320 -7.087 5.539 1.00 0.07 H new ATOM 0 HD12 ILE A 27 -13.809 -7.935 5.134 1.00 0.07 H new ATOM 0 HD13 ILE A 27 -14.111 -7.402 6.805 1.00 0.07 H new ATOM 414 N HIS A 28 -10.527 -5.042 3.008 1.00 0.17 N ATOM 415 CA HIS A 28 -9.446 -4.148 2.541 1.00 0.11 C ATOM 416 C HIS A 28 -9.752 -2.763 3.018 1.00 0.08 C ATOM 417 O HIS A 28 -10.482 -2.038 2.391 1.00 0.10 O ATOM 418 CB HIS A 28 -9.353 -4.060 1.030 1.00 0.17 C ATOM 419 CG HIS A 28 -8.199 -3.089 0.777 1.00 0.39 C ATOM 420 ND1 HIS A 28 -6.921 -3.125 1.287 1.00 0.86 N flip ATOM 421 CD2 HIS A 28 -8.280 -1.977 0.168 1.00 0.33 C flip ATOM 422 CE1 HIS A 28 -6.268 -2.003 0.957 1.00 1.11 C flip ATOM 423 NE2 HIS A 28 -7.174 -1.333 0.266 1.00 0.78 N flip ATOM 0 H HIS A 28 -11.389 -5.032 2.464 1.00 0.17 H new ATOM 0 HA HIS A 28 -8.511 -4.553 2.928 1.00 0.11 H new ATOM 0 HB2 HIS A 28 -9.156 -5.036 0.586 1.00 0.17 H new ATOM 0 HB3 HIS A 28 -10.283 -3.694 0.595 1.00 0.17 H new ATOM 0 HD1 HIS A 28 -6.530 -3.892 1.834 1.00 0.86 H new ATOM 0 HD2 HIS A 28 -9.155 -1.624 -0.357 1.00 0.33 H new ATOM 0 HE1 HIS A 28 -5.254 -1.717 1.196 1.00 1.11 H new ATOM 431 N VAL A 29 -9.161 -2.411 4.091 1.00 0.10 N ATOM 432 CA VAL A 29 -9.417 -1.056 4.630 1.00 0.13 C ATOM 433 C VAL A 29 -8.989 0.016 3.638 1.00 0.14 C ATOM 434 O VAL A 29 -7.826 0.352 3.536 1.00 0.27 O ATOM 435 CB VAL A 29 -8.640 -0.891 5.937 1.00 0.14 C ATOM 436 CG1 VAL A 29 -9.118 0.376 6.636 1.00 0.14 C ATOM 437 CG2 VAL A 29 -8.924 -2.087 6.848 1.00 0.18 C ATOM 0 H VAL A 29 -8.513 -2.988 4.627 1.00 0.10 H new ATOM 0 HA VAL A 29 -10.486 -0.942 4.809 1.00 0.13 H new ATOM 0 HB VAL A 29 -7.572 -0.829 5.726 1.00 0.14 H new ATOM 0 HG11 VAL A 29 -8.571 0.505 7.570 1.00 0.14 H new ATOM 0 HG12 VAL A 29 -8.941 1.236 5.990 1.00 0.14 H new ATOM 0 HG13 VAL A 29 -10.184 0.294 6.848 1.00 0.14 H new ATOM 0 HG21 VAL A 29 -8.372 -1.973 7.781 1.00 0.18 H new ATOM 0 HG22 VAL A 29 -9.992 -2.136 7.062 1.00 0.18 H new ATOM 0 HG23 VAL A 29 -8.611 -3.005 6.351 1.00 0.18 H new ATOM 447 N MET A 30 -9.950 0.526 2.921 1.00 0.21 N ATOM 448 CA MET A 30 -9.638 1.582 1.921 1.00 0.19 C ATOM 449 C MET A 30 -9.560 2.945 2.594 1.00 0.20 C ATOM 450 O MET A 30 -8.889 3.834 2.111 1.00 0.27 O ATOM 451 CB MET A 30 -10.763 1.642 0.872 1.00 0.22 C ATOM 452 CG MET A 30 -10.447 0.727 -0.317 1.00 1.31 C ATOM 453 SD MET A 30 -11.545 0.859 -1.751 1.00 1.35 S ATOM 454 CE MET A 30 -11.024 -0.653 -2.598 1.00 1.17 C ATOM 0 H MET A 30 -10.932 0.259 2.984 1.00 0.21 H new ATOM 0 HA MET A 30 -8.682 1.341 1.456 1.00 0.19 H new ATOM 0 HB2 MET A 30 -11.707 1.342 1.327 1.00 0.22 H new ATOM 0 HB3 MET A 30 -10.888 2.667 0.524 1.00 0.22 H new ATOM 0 HG2 MET A 30 -9.429 0.935 -0.646 1.00 1.31 H new ATOM 0 HG3 MET A 30 -10.465 -0.305 0.033 1.00 1.31 H new ATOM 0 HE1 MET A 30 -11.588 -0.764 -3.524 1.00 1.17 H new ATOM 0 HE2 MET A 30 -9.960 -0.594 -2.827 1.00 1.17 H new ATOM 0 HE3 MET A 30 -11.210 -1.513 -1.954 1.00 1.17 H new ATOM 464 N ASP A 31 -10.250 3.096 3.696 1.00 0.16 N ATOM 465 CA ASP A 31 -10.202 4.412 4.379 1.00 0.17 C ATOM 466 C ASP A 31 -10.712 4.320 5.818 1.00 0.30 C ATOM 467 O ASP A 31 -11.847 4.642 6.113 1.00 0.59 O ATOM 468 CB ASP A 31 -11.069 5.396 3.578 1.00 0.43 C ATOM 469 CG ASP A 31 -10.183 6.509 3.022 1.00 0.75 C ATOM 470 OD1 ASP A 31 -9.686 7.263 3.840 1.00 1.37 O ATOM 471 OD2 ASP A 31 -10.052 6.539 1.810 1.00 1.59 O ATOM 0 H ASP A 31 -10.829 2.382 4.139 1.00 0.16 H new ATOM 0 HA ASP A 31 -9.168 4.753 4.424 1.00 0.17 H new ATOM 0 HB2 ASP A 31 -11.573 4.875 2.764 1.00 0.43 H new ATOM 0 HB3 ASP A 31 -11.846 5.818 4.216 1.00 0.43 H new ATOM 476 N ASN A 32 -9.865 3.866 6.692 1.00 0.44 N ATOM 477 CA ASN A 32 -10.297 3.759 8.103 1.00 0.72 C ATOM 478 C ASN A 32 -10.659 5.153 8.606 1.00 1.09 C ATOM 479 O ASN A 32 -9.832 5.844 9.170 1.00 1.56 O ATOM 480 CB ASN A 32 -9.131 3.196 8.928 1.00 1.09 C ATOM 481 CG ASN A 32 -7.841 3.322 8.117 1.00 1.85 C ATOM 482 OD1 ASN A 32 -7.593 4.446 7.503 1.00 3.58 O flip ATOM 483 ND2 ASN A 32 -7.055 2.399 8.024 1.00 2.04 N flip ATOM 0 H ASN A 32 -8.909 3.570 6.494 1.00 0.44 H new ATOM 0 HA ASN A 32 -11.161 3.101 8.195 1.00 0.72 H new ATOM 0 HB2 ASN A 32 -9.039 3.739 9.869 1.00 1.09 H new ATOM 0 HB3 ASN A 32 -9.317 2.152 9.179 1.00 1.09 H new ATOM 0 HD21 ASN A 32 -7.244 1.518 8.502 1.00 2.04 H new ATOM 0 HD22 ASN A 32 -6.207 2.506 7.468 1.00 2.04 H new ATOM 490 N SER A 33 -11.891 5.541 8.389 1.00 1.03 N ATOM 491 CA SER A 33 -12.330 6.888 8.838 1.00 1.44 C ATOM 492 C SER A 33 -13.187 6.838 10.098 1.00 1.05 C ATOM 493 O SER A 33 -12.739 7.212 11.164 1.00 1.22 O ATOM 494 CB SER A 33 -13.153 7.513 7.706 1.00 1.91 C ATOM 495 OG SER A 33 -13.176 8.899 8.015 1.00 2.52 O ATOM 0 H SER A 33 -12.605 4.983 7.922 1.00 1.03 H new ATOM 0 HA SER A 33 -11.442 7.475 9.075 1.00 1.44 H new ATOM 0 HB2 SER A 33 -12.696 7.329 6.734 1.00 1.91 H new ATOM 0 HB3 SER A 33 -14.160 7.097 7.669 1.00 1.91 H new ATOM 0 HG SER A 33 -13.688 9.378 7.330 1.00 2.52 H new ATOM 501 N ASP A 34 -14.401 6.381 9.958 1.00 0.79 N ATOM 502 CA ASP A 34 -15.281 6.311 11.149 1.00 0.50 C ATOM 503 C ASP A 34 -14.681 5.390 12.225 1.00 0.26 C ATOM 504 O ASP A 34 -13.907 4.505 11.918 1.00 0.24 O ATOM 505 CB ASP A 34 -16.660 5.761 10.738 1.00 0.77 C ATOM 506 CG ASP A 34 -17.443 6.854 10.010 1.00 1.39 C ATOM 507 OD1 ASP A 34 -17.182 7.007 8.827 1.00 1.77 O ATOM 508 OD2 ASP A 34 -18.257 7.472 10.675 1.00 1.71 O ATOM 0 H ASP A 34 -14.814 6.058 9.083 1.00 0.79 H new ATOM 0 HA ASP A 34 -15.379 7.316 11.559 1.00 0.50 H new ATOM 0 HB2 ASP A 34 -16.540 4.892 10.091 1.00 0.77 H new ATOM 0 HB3 ASP A 34 -17.209 5.429 11.619 1.00 0.77 H new ATOM 513 N PRO A 35 -15.035 5.631 13.472 1.00 0.22 N ATOM 514 CA PRO A 35 -14.532 4.818 14.605 1.00 0.36 C ATOM 515 C PRO A 35 -15.033 3.371 14.568 1.00 0.47 C ATOM 516 O PRO A 35 -14.290 2.459 14.264 1.00 0.61 O ATOM 517 CB PRO A 35 -15.138 5.499 15.843 1.00 0.44 C ATOM 518 CG PRO A 35 -16.257 6.432 15.325 1.00 0.41 C ATOM 519 CD PRO A 35 -15.914 6.751 13.881 1.00 0.25 C ATOM 0 HA PRO A 35 -13.443 4.770 14.588 1.00 0.36 H new ATOM 0 HB2 PRO A 35 -15.539 4.759 16.536 1.00 0.44 H new ATOM 0 HB3 PRO A 35 -14.380 6.065 16.385 1.00 0.44 H new ATOM 0 HG2 PRO A 35 -17.231 5.947 15.395 1.00 0.41 H new ATOM 0 HG3 PRO A 35 -16.311 7.343 15.922 1.00 0.41 H new ATOM 0 HD2 PRO A 35 -16.808 6.805 13.260 1.00 0.25 H new ATOM 0 HD3 PRO A 35 -15.406 7.711 13.793 1.00 0.25 H new ATOM 527 N ASN A 36 -16.295 3.201 14.875 1.00 0.43 N ATOM 528 CA ASN A 36 -16.888 1.837 14.877 1.00 0.57 C ATOM 529 C ASN A 36 -17.309 1.432 13.472 1.00 0.56 C ATOM 530 O ASN A 36 -18.047 0.485 13.283 1.00 0.85 O ATOM 531 CB ASN A 36 -18.120 1.843 15.796 1.00 0.62 C ATOM 532 CG ASN A 36 -18.697 0.429 15.873 1.00 0.63 C ATOM 533 OD1 ASN A 36 -17.883 -0.591 15.855 1.00 0.69 O flip ATOM 534 ND2 ASN A 36 -19.895 0.240 15.952 1.00 0.61 N flip ATOM 0 H ASN A 36 -16.938 3.953 15.124 1.00 0.43 H new ATOM 0 HA ASN A 36 -16.146 1.122 15.234 1.00 0.57 H new ATOM 0 HB2 ASN A 36 -17.844 2.191 16.792 1.00 0.62 H new ATOM 0 HB3 ASN A 36 -18.871 2.535 15.413 1.00 0.62 H new ATOM 0 HD21 ASN A 36 -20.537 1.033 15.967 1.00 0.61 H new ATOM 0 HD22 ASN A 36 -20.259 -0.711 16.004 1.00 0.61 H new ATOM 541 N TRP A 37 -16.832 2.171 12.515 1.00 0.28 N ATOM 542 CA TRP A 37 -17.170 1.869 11.118 1.00 0.27 C ATOM 543 C TRP A 37 -15.997 2.241 10.228 1.00 0.16 C ATOM 544 O TRP A 37 -15.242 3.128 10.548 1.00 0.35 O ATOM 545 CB TRP A 37 -18.391 2.676 10.693 1.00 0.42 C ATOM 546 CG TRP A 37 -19.627 1.948 11.196 1.00 0.62 C ATOM 547 CD1 TRP A 37 -20.138 2.131 12.406 1.00 0.92 C ATOM 548 CD2 TRP A 37 -20.327 1.045 10.528 1.00 0.53 C ATOM 549 NE1 TRP A 37 -21.189 1.306 12.428 1.00 1.01 N ATOM 550 CE2 TRP A 37 -21.377 0.585 11.297 1.00 0.77 C ATOM 551 CE3 TRP A 37 -20.097 0.522 9.280 1.00 0.28 C ATOM 552 CZ2 TRP A 37 -22.207 -0.400 10.810 1.00 0.70 C ATOM 553 CZ3 TRP A 37 -20.925 -0.476 8.794 1.00 0.25 C ATOM 554 CH2 TRP A 37 -21.980 -0.932 9.561 1.00 0.39 C ATOM 0 H TRP A 37 -16.219 2.975 12.650 1.00 0.28 H new ATOM 0 HA TRP A 37 -17.389 0.805 11.024 1.00 0.27 H new ATOM 0 HB2 TRP A 37 -18.346 3.683 11.107 1.00 0.42 H new ATOM 0 HB3 TRP A 37 -18.423 2.778 9.608 1.00 0.42 H new ATOM 0 HD1 TRP A 37 -19.788 2.790 13.187 1.00 0.92 H new ATOM 0 HE1 TRP A 37 -21.805 1.225 13.237 1.00 1.01 H new ATOM 0 HE3 TRP A 37 -19.276 0.886 8.681 1.00 0.28 H new ATOM 0 HZ2 TRP A 37 -23.034 -0.754 11.407 1.00 0.70 H new ATOM 0 HZ3 TRP A 37 -20.746 -0.898 7.816 1.00 0.25 H new ATOM 0 HH2 TRP A 37 -22.628 -1.707 9.180 1.00 0.39 H new ATOM 565 N TRP A 38 -15.846 1.536 9.157 1.00 0.23 N ATOM 566 CA TRP A 38 -14.715 1.841 8.229 1.00 0.18 C ATOM 567 C TRP A 38 -15.084 1.521 6.779 1.00 0.23 C ATOM 568 O TRP A 38 -16.016 0.783 6.524 1.00 0.48 O ATOM 569 CB TRP A 38 -13.518 0.968 8.603 1.00 0.22 C ATOM 570 CG TRP A 38 -12.649 1.592 9.720 1.00 0.15 C ATOM 571 CD1 TRP A 38 -12.682 2.864 10.205 1.00 0.14 C ATOM 572 CD2 TRP A 38 -11.751 0.900 10.392 1.00 0.17 C ATOM 573 NE1 TRP A 38 -11.771 2.842 11.183 1.00 0.13 N ATOM 574 CE2 TRP A 38 -11.144 1.657 11.363 1.00 0.17 C ATOM 575 CE3 TRP A 38 -11.413 -0.416 10.219 1.00 0.24 C ATOM 576 CZ2 TRP A 38 -10.187 1.092 12.171 1.00 0.26 C ATOM 577 CZ3 TRP A 38 -10.454 -0.989 11.024 1.00 0.34 C ATOM 578 CH2 TRP A 38 -9.843 -0.233 12.003 1.00 0.35 C ATOM 0 H TRP A 38 -16.448 0.762 8.875 1.00 0.23 H new ATOM 0 HA TRP A 38 -14.484 2.902 8.317 1.00 0.18 H new ATOM 0 HB2 TRP A 38 -13.874 -0.009 8.929 1.00 0.22 H new ATOM 0 HB3 TRP A 38 -12.903 0.804 7.718 1.00 0.22 H new ATOM 0 HD1 TRP A 38 -13.296 3.691 9.879 1.00 0.14 H new ATOM 0 HE1 TRP A 38 -11.563 3.661 11.754 1.00 0.13 H new ATOM 0 HE3 TRP A 38 -11.898 -1.003 9.453 1.00 0.24 H new ATOM 0 HZ2 TRP A 38 -9.706 1.684 12.935 1.00 0.26 H new ATOM 0 HZ3 TRP A 38 -10.181 -2.025 10.890 1.00 0.34 H new ATOM 0 HH2 TRP A 38 -9.093 -0.680 12.639 1.00 0.35 H new ATOM 589 N LYS A 39 -14.337 2.084 5.857 1.00 0.12 N ATOM 590 CA LYS A 39 -14.612 1.832 4.416 1.00 0.15 C ATOM 591 C LYS A 39 -13.591 0.822 3.914 1.00 0.08 C ATOM 592 O LYS A 39 -12.409 0.970 4.158 1.00 0.18 O ATOM 593 CB LYS A 39 -14.466 3.163 3.656 1.00 0.23 C ATOM 594 CG LYS A 39 -14.294 2.910 2.150 1.00 0.29 C ATOM 595 CD LYS A 39 -15.087 3.964 1.368 1.00 0.21 C ATOM 596 CE LYS A 39 -16.581 3.638 1.441 1.00 0.20 C ATOM 597 NZ LYS A 39 -17.341 4.812 1.956 1.00 1.18 N ATOM 0 H LYS A 39 -13.551 2.706 6.046 1.00 0.12 H new ATOM 0 HA LYS A 39 -15.618 1.441 4.263 1.00 0.15 H new ATOM 0 HB2 LYS A 39 -15.345 3.784 3.828 1.00 0.23 H new ATOM 0 HB3 LYS A 39 -13.607 3.714 4.038 1.00 0.23 H new ATOM 0 HG2 LYS A 39 -13.239 2.956 1.879 1.00 0.29 H new ATOM 0 HG3 LYS A 39 -14.645 1.910 1.895 1.00 0.29 H new ATOM 0 HD2 LYS A 39 -14.900 4.955 1.781 1.00 0.21 H new ATOM 0 HD3 LYS A 39 -14.759 3.984 0.329 1.00 0.21 H new ATOM 0 HE2 LYS A 39 -16.949 3.363 0.453 1.00 0.20 H new ATOM 0 HE3 LYS A 39 -16.741 2.778 2.092 1.00 0.20 H new ATOM 0 HZ1 LYS A 39 -18.353 4.578 2.001 1.00 1.18 H new ATOM 0 HZ2 LYS A 39 -17.000 5.056 2.908 1.00 1.18 H new ATOM 0 HZ3 LYS A 39 -17.201 5.623 1.320 1.00 1.18 H new ATOM 611 N GLY A 40 -14.040 -0.187 3.218 1.00 0.18 N ATOM 612 CA GLY A 40 -13.076 -1.176 2.729 1.00 0.14 C ATOM 613 C GLY A 40 -13.709 -2.012 1.650 1.00 0.15 C ATOM 614 O GLY A 40 -14.610 -1.580 0.960 1.00 0.15 O ATOM 0 H GLY A 40 -15.017 -0.357 2.977 1.00 0.18 H new ATOM 0 HA2 GLY A 40 -12.190 -0.673 2.340 1.00 0.14 H new ATOM 0 HA3 GLY A 40 -12.746 -1.813 3.550 1.00 0.14 H new ATOM 618 N ALA A 41 -13.230 -3.200 1.528 1.00 0.16 N ATOM 619 CA ALA A 41 -13.791 -4.080 0.500 1.00 0.16 C ATOM 620 C ALA A 41 -13.437 -5.531 0.767 1.00 0.13 C ATOM 621 O ALA A 41 -12.706 -5.832 1.688 1.00 0.12 O ATOM 622 CB ALA A 41 -13.196 -3.615 -0.821 1.00 0.15 C ATOM 0 H ALA A 41 -12.479 -3.597 2.092 1.00 0.16 H new ATOM 0 HA ALA A 41 -14.880 -4.026 0.490 1.00 0.16 H new ATOM 0 HB1 ALA A 41 -13.578 -4.236 -1.631 1.00 0.15 H new ATOM 0 HB2 ALA A 41 -13.473 -2.576 -0.999 1.00 0.15 H new ATOM 0 HB3 ALA A 41 -12.110 -3.700 -0.781 1.00 0.15 H new ATOM 628 N CYS A 42 -13.959 -6.417 -0.030 1.00 0.12 N ATOM 629 CA CYS A 42 -13.619 -7.848 0.231 1.00 0.09 C ATOM 630 C CYS A 42 -14.032 -8.815 -0.879 1.00 0.25 C ATOM 631 O CYS A 42 -13.212 -9.246 -1.668 1.00 0.52 O ATOM 632 CB CYS A 42 -14.362 -8.254 1.502 1.00 0.10 C ATOM 633 SG CYS A 42 -14.512 -10.023 1.853 1.00 0.26 S ATOM 0 H CYS A 42 -14.579 -6.231 -0.818 1.00 0.12 H new ATOM 0 HA CYS A 42 -12.534 -7.914 0.306 1.00 0.09 H new ATOM 0 HB2 CYS A 42 -13.862 -7.784 2.349 1.00 0.10 H new ATOM 0 HB3 CYS A 42 -15.367 -7.834 1.453 1.00 0.10 H new ATOM 0 HG CYS A 42 -15.602 -10.482 1.312 1.00 0.26 H new ATOM 639 N HIS A 43 -15.292 -9.166 -0.890 1.00 0.16 N ATOM 640 CA HIS A 43 -15.801 -10.110 -1.924 1.00 0.33 C ATOM 641 C HIS A 43 -15.725 -9.530 -3.340 1.00 0.60 C ATOM 642 O HIS A 43 -16.518 -9.877 -4.197 1.00 1.47 O ATOM 643 CB HIS A 43 -17.262 -10.431 -1.575 1.00 0.22 C ATOM 644 CG HIS A 43 -17.920 -9.194 -0.955 1.00 0.19 C ATOM 645 ND1 HIS A 43 -18.561 -8.310 -1.600 1.00 0.33 N ATOM 646 CD2 HIS A 43 -17.975 -8.780 0.367 1.00 0.18 C ATOM 647 CE1 HIS A 43 -19.003 -7.406 -0.811 1.00 0.34 C ATOM 648 NE2 HIS A 43 -18.671 -7.635 0.449 1.00 0.23 N ATOM 0 H HIS A 43 -15.991 -8.837 -0.224 1.00 0.16 H new ATOM 0 HA HIS A 43 -15.178 -11.004 -1.921 1.00 0.33 H new ATOM 0 HB2 HIS A 43 -17.803 -10.734 -2.471 1.00 0.22 H new ATOM 0 HB3 HIS A 43 -17.306 -11.268 -0.878 1.00 0.22 H new ATOM 0 HD1 HIS A 43 -18.704 -8.319 -2.610 1.00 0.33 H new ATOM 0 HD2 HIS A 43 -17.527 -9.299 1.202 1.00 0.18 H new ATOM 0 HE1 HIS A 43 -19.581 -6.553 -1.136 1.00 0.34 H new ATOM 656 N GLY A 44 -14.772 -8.675 -3.576 1.00 0.35 N ATOM 657 CA GLY A 44 -14.653 -8.084 -4.934 1.00 0.32 C ATOM 658 C GLY A 44 -15.483 -6.808 -5.015 1.00 0.29 C ATOM 659 O GLY A 44 -15.626 -6.220 -6.070 1.00 0.55 O ATOM 0 H GLY A 44 -14.078 -8.363 -2.896 1.00 0.35 H new ATOM 0 HA2 GLY A 44 -13.608 -7.864 -5.155 1.00 0.32 H new ATOM 0 HA3 GLY A 44 -14.994 -8.799 -5.683 1.00 0.32 H new ATOM 663 N GLN A 45 -16.020 -6.411 -3.892 1.00 0.10 N ATOM 664 CA GLN A 45 -16.845 -5.176 -3.868 1.00 0.24 C ATOM 665 C GLN A 45 -16.519 -4.363 -2.632 1.00 0.20 C ATOM 666 O GLN A 45 -16.130 -4.909 -1.618 1.00 0.19 O ATOM 667 CB GLN A 45 -18.327 -5.566 -3.811 1.00 0.36 C ATOM 668 CG GLN A 45 -19.033 -5.044 -5.065 1.00 0.56 C ATOM 669 CD GLN A 45 -18.466 -5.759 -6.293 1.00 2.87 C ATOM 670 OE1 GLN A 45 -17.727 -5.088 -7.135 1.00 3.58 O flip ATOM 671 NE2 GLN A 45 -18.690 -6.936 -6.496 1.00 4.36 N flip ATOM 0 H GLN A 45 -15.922 -6.888 -2.996 1.00 0.10 H new ATOM 0 HA GLN A 45 -16.636 -4.589 -4.762 1.00 0.24 H new ATOM 0 HB2 GLN A 45 -18.428 -6.649 -3.746 1.00 0.36 H new ATOM 0 HB3 GLN A 45 -18.791 -5.149 -2.917 1.00 0.36 H new ATOM 0 HG2 GLN A 45 -20.107 -5.217 -4.992 1.00 0.56 H new ATOM 0 HG3 GLN A 45 -18.889 -3.967 -5.157 1.00 0.56 H new ATOM 0 HE21 GLN A 45 -19.266 -7.466 -5.842 1.00 4.36 H new ATOM 0 HE22 GLN A 45 -18.302 -7.394 -7.320 1.00 4.36 H new ATOM 680 N THR A 46 -16.678 -3.078 -2.730 1.00 0.19 N ATOM 681 CA THR A 46 -16.379 -2.237 -1.567 1.00 0.18 C ATOM 682 C THR A 46 -17.626 -2.011 -0.729 1.00 0.22 C ATOM 683 O THR A 46 -18.679 -2.546 -1.010 1.00 0.26 O ATOM 684 CB THR A 46 -15.911 -0.878 -2.060 1.00 0.14 C ATOM 685 OG1 THR A 46 -16.723 -0.576 -3.179 1.00 0.17 O ATOM 686 CG2 THR A 46 -14.489 -0.942 -2.608 1.00 0.09 C ATOM 0 H THR A 46 -17.000 -2.584 -3.562 1.00 0.19 H new ATOM 0 HA THR A 46 -15.618 -2.735 -0.966 1.00 0.18 H new ATOM 0 HB THR A 46 -15.961 -0.161 -1.241 1.00 0.14 H new ATOM 0 HG1 THR A 46 -16.467 0.297 -3.543 1.00 0.17 H new ATOM 0 HG21 THR A 46 -14.187 0.047 -2.952 1.00 0.09 H new ATOM 0 HG22 THR A 46 -13.811 -1.276 -1.823 1.00 0.09 H new ATOM 0 HG23 THR A 46 -14.452 -1.643 -3.442 1.00 0.09 H new ATOM 694 N GLY A 47 -17.474 -1.202 0.279 1.00 0.23 N ATOM 695 CA GLY A 47 -18.630 -0.906 1.171 1.00 0.27 C ATOM 696 C GLY A 47 -18.140 -0.620 2.589 1.00 0.28 C ATOM 697 O GLY A 47 -16.955 -0.674 2.862 1.00 0.47 O ATOM 0 H GLY A 47 -16.602 -0.733 0.525 1.00 0.23 H new ATOM 0 HA2 GLY A 47 -19.183 -0.048 0.789 1.00 0.27 H new ATOM 0 HA3 GLY A 47 -19.318 -1.751 1.179 1.00 0.27 H new ATOM 701 N MET A 48 -19.064 -0.326 3.465 1.00 0.13 N ATOM 702 CA MET A 48 -18.675 -0.031 4.869 1.00 0.15 C ATOM 703 C MET A 48 -18.919 -1.241 5.767 1.00 0.11 C ATOM 704 O MET A 48 -19.839 -2.006 5.556 1.00 0.11 O ATOM 705 CB MET A 48 -19.532 1.141 5.359 1.00 0.22 C ATOM 706 CG MET A 48 -19.307 2.339 4.432 1.00 0.29 C ATOM 707 SD MET A 48 -19.820 3.967 5.036 1.00 0.42 S ATOM 708 CE MET A 48 -18.586 4.134 6.352 1.00 0.21 C ATOM 0 H MET A 48 -20.064 -0.278 3.268 1.00 0.13 H new ATOM 0 HA MET A 48 -17.614 0.214 4.908 1.00 0.15 H new ATOM 0 HB2 MET A 48 -20.586 0.861 5.365 1.00 0.22 H new ATOM 0 HB3 MET A 48 -19.265 1.401 6.383 1.00 0.22 H new ATOM 0 HG2 MET A 48 -18.244 2.387 4.195 1.00 0.29 H new ATOM 0 HG3 MET A 48 -19.833 2.145 3.497 1.00 0.29 H new ATOM 0 HE1 MET A 48 -18.494 5.183 6.634 1.00 0.21 H new ATOM 0 HE2 MET A 48 -18.898 3.551 7.219 1.00 0.21 H new ATOM 0 HE3 MET A 48 -17.623 3.768 5.996 1.00 0.21 H new ATOM 718 N PHE A 49 -18.081 -1.386 6.755 1.00 0.10 N ATOM 719 CA PHE A 49 -18.233 -2.530 7.685 1.00 0.11 C ATOM 720 C PHE A 49 -17.769 -2.110 9.089 1.00 0.10 C ATOM 721 O PHE A 49 -16.871 -1.303 9.207 1.00 0.12 O ATOM 722 CB PHE A 49 -17.336 -3.680 7.191 1.00 0.16 C ATOM 723 CG PHE A 49 -15.884 -3.212 7.188 1.00 0.18 C ATOM 724 CD1 PHE A 49 -15.470 -2.249 6.290 1.00 0.24 C ATOM 725 CD2 PHE A 49 -14.995 -3.649 8.159 1.00 0.15 C ATOM 726 CE1 PHE A 49 -14.207 -1.720 6.377 1.00 0.22 C ATOM 727 CE2 PHE A 49 -13.748 -3.101 8.242 1.00 0.17 C ATOM 728 CZ PHE A 49 -13.351 -2.149 7.356 1.00 0.17 C ATOM 0 H PHE A 49 -17.300 -0.761 6.955 1.00 0.10 H new ATOM 0 HA PHE A 49 -19.276 -2.845 7.722 1.00 0.11 H new ATOM 0 HB2 PHE A 49 -17.450 -4.550 7.837 1.00 0.16 H new ATOM 0 HB3 PHE A 49 -17.635 -3.986 6.189 1.00 0.16 H new ATOM 0 HD1 PHE A 49 -16.143 -1.911 5.516 1.00 0.24 H new ATOM 0 HD2 PHE A 49 -15.290 -4.424 8.851 1.00 0.15 H new ATOM 0 HE1 PHE A 49 -13.888 -0.965 5.673 1.00 0.22 H new ATOM 0 HE2 PHE A 49 -13.071 -3.426 9.018 1.00 0.17 H new ATOM 0 HZ PHE A 49 -12.358 -1.730 7.425 1.00 0.17 H new ATOM 738 N PRO A 50 -18.379 -2.642 10.132 1.00 0.08 N ATOM 739 CA PRO A 50 -17.983 -2.281 11.499 1.00 0.08 C ATOM 740 C PRO A 50 -16.502 -2.562 11.745 1.00 0.06 C ATOM 741 O PRO A 50 -16.025 -3.657 11.527 1.00 0.13 O ATOM 742 CB PRO A 50 -18.846 -3.165 12.411 1.00 0.09 C ATOM 743 CG PRO A 50 -19.815 -3.964 11.504 1.00 0.05 C ATOM 744 CD PRO A 50 -19.492 -3.612 10.051 1.00 0.09 C ATOM 0 HA PRO A 50 -18.129 -1.217 11.685 1.00 0.08 H new ATOM 0 HB2 PRO A 50 -18.220 -3.841 12.993 1.00 0.09 H new ATOM 0 HB3 PRO A 50 -19.402 -2.554 13.122 1.00 0.09 H new ATOM 0 HG2 PRO A 50 -19.700 -5.035 11.672 1.00 0.05 H new ATOM 0 HG3 PRO A 50 -20.850 -3.714 11.737 1.00 0.05 H new ATOM 0 HD2 PRO A 50 -19.204 -4.498 9.485 1.00 0.09 H new ATOM 0 HD3 PRO A 50 -20.357 -3.180 9.548 1.00 0.09 H new ATOM 752 N ARG A 51 -15.811 -1.558 12.198 1.00 0.06 N ATOM 753 CA ARG A 51 -14.360 -1.711 12.472 1.00 0.12 C ATOM 754 C ARG A 51 -14.104 -2.809 13.513 1.00 0.19 C ATOM 755 O ARG A 51 -13.129 -3.525 13.436 1.00 0.42 O ATOM 756 CB ARG A 51 -13.874 -0.333 12.996 1.00 0.13 C ATOM 757 CG ARG A 51 -13.140 -0.414 14.354 1.00 1.14 C ATOM 758 CD ARG A 51 -11.807 -1.151 14.218 1.00 0.98 C ATOM 759 NE ARG A 51 -11.657 -2.088 15.367 1.00 2.47 N ATOM 760 CZ ARG A 51 -11.320 -1.607 16.535 1.00 1.78 C ATOM 761 NH1 ARG A 51 -12.129 -0.775 17.131 1.00 1.36 N ATOM 762 NH2 ARG A 51 -10.182 -1.965 17.060 1.00 2.54 N ATOM 0 H ARG A 51 -16.192 -0.632 12.391 1.00 0.06 H new ATOM 0 HA ARG A 51 -13.822 -2.009 11.572 1.00 0.12 H new ATOM 0 HB2 ARG A 51 -13.208 0.113 12.258 1.00 0.13 H new ATOM 0 HB3 ARG A 51 -14.732 0.332 13.095 1.00 0.13 H new ATOM 0 HG2 ARG A 51 -12.965 0.592 14.737 1.00 1.14 H new ATOM 0 HG3 ARG A 51 -13.770 -0.927 15.081 1.00 1.14 H new ATOM 0 HD2 ARG A 51 -11.773 -1.700 13.277 1.00 0.98 H new ATOM 0 HD3 ARG A 51 -10.982 -0.439 14.202 1.00 0.98 H new ATOM 0 HE ARG A 51 -11.815 -3.088 15.244 1.00 2.47 H new ATOM 0 HH11 ARG A 51 -13.007 -0.510 16.685 1.00 1.36 H new ATOM 0 HH12 ARG A 51 -11.883 -0.389 18.043 1.00 1.36 H new ATOM 0 HH21 ARG A 51 -9.570 -2.611 16.560 1.00 2.54 H new ATOM 0 HH22 ARG A 51 -9.903 -1.600 17.970 1.00 2.54 H new ATOM 776 N ASN A 52 -14.995 -2.945 14.455 1.00 0.11 N ATOM 777 CA ASN A 52 -14.791 -3.994 15.494 1.00 0.14 C ATOM 778 C ASN A 52 -15.133 -5.390 14.996 1.00 0.12 C ATOM 779 O ASN A 52 -15.057 -6.345 15.745 1.00 0.16 O ATOM 780 CB ASN A 52 -15.668 -3.659 16.707 1.00 0.17 C ATOM 781 CG ASN A 52 -14.855 -3.841 17.991 1.00 0.33 C ATOM 782 OD1 ASN A 52 -14.892 -4.879 18.624 1.00 2.37 O ATOM 783 ND2 ASN A 52 -14.109 -2.859 18.413 1.00 1.86 N ATOM 0 H ASN A 52 -15.843 -2.386 14.551 1.00 0.11 H new ATOM 0 HA ASN A 52 -13.734 -3.999 15.759 1.00 0.14 H new ATOM 0 HB2 ASN A 52 -16.030 -2.633 16.635 1.00 0.17 H new ATOM 0 HB3 ASN A 52 -16.545 -4.306 16.725 1.00 0.17 H new ATOM 0 HD21 ASN A 52 -13.562 -2.965 19.268 1.00 1.86 H new ATOM 0 HD22 ASN A 52 -14.072 -1.985 17.889 1.00 1.86 H new ATOM 790 N TYR A 53 -15.487 -5.490 13.751 1.00 0.09 N ATOM 791 CA TYR A 53 -15.831 -6.830 13.202 1.00 0.13 C ATOM 792 C TYR A 53 -14.640 -7.400 12.456 1.00 0.13 C ATOM 793 O TYR A 53 -14.735 -8.409 11.788 1.00 0.14 O ATOM 794 CB TYR A 53 -17.018 -6.700 12.247 1.00 0.14 C ATOM 795 CG TYR A 53 -18.258 -7.190 12.975 1.00 0.13 C ATOM 796 CD1 TYR A 53 -18.721 -6.531 14.090 1.00 0.11 C ATOM 797 CD2 TYR A 53 -18.921 -8.311 12.537 1.00 0.13 C ATOM 798 CE1 TYR A 53 -19.834 -6.988 14.758 1.00 0.10 C ATOM 799 CE2 TYR A 53 -20.029 -8.768 13.201 1.00 0.11 C ATOM 800 CZ TYR A 53 -20.502 -8.112 14.320 1.00 0.10 C ATOM 801 OH TYR A 53 -21.624 -8.567 14.981 1.00 0.11 O ATOM 0 H TYR A 53 -15.554 -4.713 13.093 1.00 0.09 H new ATOM 0 HA TYR A 53 -16.094 -7.498 14.022 1.00 0.13 H new ATOM 0 HB2 TYR A 53 -17.144 -5.664 11.934 1.00 0.14 H new ATOM 0 HB3 TYR A 53 -16.848 -7.287 11.345 1.00 0.14 H new ATOM 0 HD1 TYR A 53 -18.208 -5.649 14.444 1.00 0.11 H new ATOM 0 HD2 TYR A 53 -18.566 -8.836 11.663 1.00 0.13 H new ATOM 0 HE1 TYR A 53 -20.187 -6.462 15.633 1.00 0.10 H new ATOM 0 HE2 TYR A 53 -20.538 -9.651 12.845 1.00 0.11 H new ATOM 0 HH TYR A 53 -21.965 -9.369 14.533 1.00 0.11 H new ATOM 811 N VAL A 54 -13.534 -6.718 12.585 1.00 0.12 N ATOM 812 CA VAL A 54 -12.290 -7.168 11.908 1.00 0.11 C ATOM 813 C VAL A 54 -11.124 -7.045 12.876 1.00 0.13 C ATOM 814 O VAL A 54 -11.276 -6.494 13.948 1.00 0.17 O ATOM 815 CB VAL A 54 -12.005 -6.276 10.700 1.00 0.08 C ATOM 816 CG1 VAL A 54 -13.033 -6.552 9.593 1.00 0.11 C ATOM 817 CG2 VAL A 54 -12.060 -4.801 11.102 1.00 0.05 C ATOM 0 H VAL A 54 -13.441 -5.864 13.134 1.00 0.12 H new ATOM 0 HA VAL A 54 -12.414 -8.202 11.585 1.00 0.11 H new ATOM 0 HB VAL A 54 -11.006 -6.501 10.328 1.00 0.08 H new ATOM 0 HG11 VAL A 54 -12.824 -5.913 8.735 1.00 0.11 H new ATOM 0 HG12 VAL A 54 -12.970 -7.597 9.291 1.00 0.11 H new ATOM 0 HG13 VAL A 54 -14.035 -6.342 9.967 1.00 0.11 H new ATOM 0 HG21 VAL A 54 -11.855 -4.179 10.231 1.00 0.05 H new ATOM 0 HG22 VAL A 54 -13.051 -4.566 11.490 1.00 0.05 H new ATOM 0 HG23 VAL A 54 -11.313 -4.606 11.872 1.00 0.05 H new ATOM 827 N THR A 55 -9.990 -7.556 12.494 1.00 0.17 N ATOM 828 CA THR A 55 -8.815 -7.461 13.396 1.00 0.24 C ATOM 829 C THR A 55 -7.530 -7.225 12.577 1.00 0.29 C ATOM 830 O THR A 55 -7.361 -7.819 11.528 1.00 0.27 O ATOM 831 CB THR A 55 -8.706 -8.789 14.142 1.00 0.22 C ATOM 832 OG1 THR A 55 -7.324 -8.990 14.376 1.00 0.18 O ATOM 833 CG2 THR A 55 -9.123 -9.944 13.234 1.00 0.17 C ATOM 0 H THR A 55 -9.827 -8.030 11.606 1.00 0.17 H new ATOM 0 HA THR A 55 -8.936 -6.629 14.089 1.00 0.24 H new ATOM 0 HB THR A 55 -9.324 -8.761 15.040 1.00 0.22 H new ATOM 0 HG1 THR A 55 -7.193 -9.834 14.857 1.00 0.18 H new ATOM 0 HG21 THR A 55 -9.040 -10.884 13.780 1.00 0.17 H new ATOM 0 HG22 THR A 55 -10.155 -9.800 12.913 1.00 0.17 H new ATOM 0 HG23 THR A 55 -8.472 -9.973 12.360 1.00 0.17 H new