USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=8 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 36 ASN : amide:sc= -5.41! K(o=-7.3!,f=-2.6) USER MOD Set 1.2: A 52 ASN : amide:sc= -1.89 K(o=-7.3,f=-2.9) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -1.77 K(o=-1.8,f=-0.58) USER MOD Single : A 28 HIS : no HD1:sc= -0.0415 X(o=-0.041,f=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.903 K(o=-0.9,f=-2.9!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot 150:sc= -0.413 USER MOD Single : A 43 HIS : no HE2:sc= -6.03! C(o=-6!,f=-10!) USER MOD Single : A 45 GLN : amide:sc= -0.665 X(o=-0.67,f=-0.88) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0843 USER MOD Single : A 48 MET CE :methyl 157:sc= -0.118 (180deg=-0.85) 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 -5.344 -3.677 5.668 1.00 0.57 N ATOM 36 CA TYR A 4 -5.970 -5.031 5.640 1.00 0.36 C ATOM 37 C TYR A 4 -6.216 -5.578 7.048 1.00 0.31 C ATOM 38 O TYR A 4 -5.502 -5.266 7.979 1.00 0.40 O ATOM 39 CB TYR A 4 -5.054 -5.994 4.869 1.00 0.45 C ATOM 40 CG TYR A 4 -5.690 -6.348 3.518 1.00 0.38 C ATOM 41 CD1 TYR A 4 -6.944 -6.918 3.461 1.00 0.75 C ATOM 42 CD2 TYR A 4 -5.011 -6.110 2.338 1.00 0.74 C ATOM 43 CE1 TYR A 4 -7.514 -7.246 2.246 1.00 1.21 C ATOM 44 CE2 TYR A 4 -5.582 -6.438 1.123 1.00 1.23 C ATOM 45 CZ TYR A 4 -6.837 -7.007 1.068 1.00 1.42 C ATOM 46 OH TYR A 4 -7.407 -7.336 -0.146 1.00 1.97 O ATOM 0 HA TYR A 4 -6.938 -4.944 5.146 1.00 0.36 H new ATOM 0 HB2 TYR A 4 -4.078 -5.535 4.712 1.00 0.45 H new ATOM 0 HB3 TYR A 4 -4.890 -6.900 5.453 1.00 0.45 H new ATOM 0 HD1 TYR A 4 -7.486 -7.110 4.375 1.00 0.75 H new ATOM 0 HD2 TYR A 4 -4.027 -5.665 2.366 1.00 0.74 H new ATOM 0 HE1 TYR A 4 -8.497 -7.693 2.218 1.00 1.21 H new ATOM 0 HE2 TYR A 4 -5.040 -6.247 0.208 1.00 1.23 H new ATOM 0 HH TYR A 4 -6.792 -7.098 -0.871 1.00 1.97 H new ATOM 56 N VAL A 5 -7.232 -6.392 7.158 1.00 0.18 N ATOM 57 CA VAL A 5 -7.588 -7.003 8.471 1.00 0.12 C ATOM 58 C VAL A 5 -8.027 -8.449 8.268 1.00 0.11 C ATOM 59 O VAL A 5 -7.762 -9.035 7.244 1.00 0.10 O ATOM 60 CB VAL A 5 -8.779 -6.256 9.039 1.00 0.08 C ATOM 61 CG1 VAL A 5 -8.478 -4.755 9.113 1.00 0.12 C ATOM 62 CG2 VAL A 5 -9.965 -6.487 8.113 1.00 0.08 C ATOM 0 H VAL A 5 -7.838 -6.663 6.383 1.00 0.18 H new ATOM 0 HA VAL A 5 -6.723 -6.955 9.133 1.00 0.12 H new ATOM 0 HB VAL A 5 -8.997 -6.616 10.044 1.00 0.08 H new ATOM 0 HG11 VAL A 5 -9.341 -4.231 9.523 1.00 0.12 H new ATOM 0 HG12 VAL A 5 -7.614 -4.588 9.756 1.00 0.12 H new ATOM 0 HG13 VAL A 5 -8.265 -4.377 8.113 1.00 0.12 H new ATOM 0 HG21 VAL A 5 -10.837 -5.959 8.500 1.00 0.08 H new ATOM 0 HG22 VAL A 5 -9.727 -6.114 7.117 1.00 0.08 H new ATOM 0 HG23 VAL A 5 -10.182 -7.554 8.058 1.00 0.08 H new ATOM 72 N GLN A 6 -8.668 -8.995 9.271 1.00 0.13 N ATOM 73 CA GLN A 6 -9.161 -10.403 9.194 1.00 0.10 C ATOM 74 C GLN A 6 -10.467 -10.463 9.947 1.00 0.10 C ATOM 75 O GLN A 6 -10.488 -10.520 11.153 1.00 0.19 O ATOM 76 CB GLN A 6 -8.211 -11.406 9.845 1.00 0.09 C ATOM 77 CG GLN A 6 -6.764 -11.129 9.460 1.00 0.08 C ATOM 78 CD GLN A 6 -6.017 -12.465 9.469 1.00 0.09 C ATOM 79 OE1 GLN A 6 -5.057 -12.654 10.190 1.00 0.22 O ATOM 80 NE2 GLN A 6 -6.439 -13.426 8.692 1.00 0.27 N ATOM 0 H GLN A 6 -8.873 -8.519 10.150 1.00 0.13 H new ATOM 0 HA GLN A 6 -9.254 -10.668 8.141 1.00 0.10 H new ATOM 0 HB2 GLN A 6 -8.316 -11.359 10.929 1.00 0.09 H new ATOM 0 HB3 GLN A 6 -8.483 -12.417 9.542 1.00 0.09 H new ATOM 0 HG2 GLN A 6 -6.712 -10.668 8.474 1.00 0.08 H new ATOM 0 HG3 GLN A 6 -6.308 -10.431 10.162 1.00 0.08 H new ATOM 0 HE21 GLN A 6 -7.244 -13.274 8.084 1.00 0.27 H new ATOM 0 HE22 GLN A 6 -5.964 -14.328 8.693 1.00 0.27 H new ATOM 89 N ALA A 7 -11.525 -10.460 9.212 1.00 0.07 N ATOM 90 CA ALA A 7 -12.868 -10.507 9.833 1.00 0.06 C ATOM 91 C ALA A 7 -12.900 -11.215 11.197 1.00 0.08 C ATOM 92 O ALA A 7 -12.636 -12.395 11.302 1.00 0.16 O ATOM 93 CB ALA A 7 -13.784 -11.233 8.864 1.00 0.14 C ATOM 0 H ALA A 7 -11.522 -10.427 8.193 1.00 0.07 H new ATOM 0 HA ALA A 7 -13.188 -9.483 10.025 1.00 0.06 H new ATOM 0 HB1 ALA A 7 -14.788 -11.290 9.285 1.00 0.14 H new ATOM 0 HB2 ALA A 7 -13.817 -10.691 7.919 1.00 0.14 H new ATOM 0 HB3 ALA A 7 -13.406 -12.241 8.691 1.00 0.14 H new ATOM 99 N LEU A 8 -13.223 -10.461 12.221 1.00 0.14 N ATOM 100 CA LEU A 8 -13.287 -11.042 13.588 1.00 0.16 C ATOM 101 C LEU A 8 -14.509 -11.936 13.675 1.00 0.23 C ATOM 102 O LEU A 8 -14.512 -12.940 14.359 1.00 0.49 O ATOM 103 CB LEU A 8 -13.445 -9.885 14.587 1.00 0.15 C ATOM 104 CG LEU A 8 -12.403 -9.990 15.696 1.00 0.39 C ATOM 105 CD1 LEU A 8 -12.378 -8.669 16.465 1.00 0.30 C ATOM 106 CD2 LEU A 8 -12.798 -11.122 16.645 1.00 0.74 C ATOM 0 H LEU A 8 -13.444 -9.467 12.163 1.00 0.14 H new ATOM 0 HA LEU A 8 -12.388 -11.618 13.808 1.00 0.16 H new ATOM 0 HB2 LEU A 8 -13.338 -8.932 14.069 1.00 0.15 H new ATOM 0 HB3 LEU A 8 -14.446 -9.903 15.018 1.00 0.15 H new ATOM 0 HG LEU A 8 -11.419 -10.195 15.274 1.00 0.39 H new ATOM 0 HD11 LEU A 8 -11.638 -8.726 17.263 1.00 0.30 H new ATOM 0 HD12 LEU A 8 -12.117 -7.857 15.786 1.00 0.30 H new ATOM 0 HD13 LEU A 8 -13.361 -8.480 16.896 1.00 0.30 H new ATOM 0 HD21 LEU A 8 -12.058 -11.204 17.441 1.00 0.74 H new ATOM 0 HD22 LEU A 8 -13.775 -10.909 17.078 1.00 0.74 H new ATOM 0 HD23 LEU A 8 -12.843 -12.061 16.093 1.00 0.74 H new ATOM 118 N PHE A 9 -15.533 -11.526 12.980 1.00 0.20 N ATOM 119 CA PHE A 9 -16.786 -12.310 12.977 1.00 0.22 C ATOM 120 C PHE A 9 -17.432 -12.210 11.621 1.00 0.21 C ATOM 121 O PHE A 9 -16.890 -11.647 10.690 1.00 0.22 O ATOM 122 CB PHE A 9 -17.779 -11.737 13.995 1.00 0.21 C ATOM 123 CG PHE A 9 -17.947 -12.703 15.174 1.00 0.20 C ATOM 124 CD1 PHE A 9 -18.339 -14.013 14.961 1.00 0.52 C ATOM 125 CD2 PHE A 9 -17.722 -12.270 16.469 1.00 0.70 C ATOM 126 CE1 PHE A 9 -18.501 -14.876 16.026 1.00 0.50 C ATOM 127 CE2 PHE A 9 -17.885 -13.134 17.533 1.00 0.73 C ATOM 128 CZ PHE A 9 -18.275 -14.437 17.311 1.00 0.25 C ATOM 0 H PHE A 9 -15.550 -10.678 12.414 1.00 0.20 H new ATOM 0 HA PHE A 9 -16.542 -13.343 13.227 1.00 0.22 H new ATOM 0 HB2 PHE A 9 -17.425 -10.771 14.355 1.00 0.21 H new ATOM 0 HB3 PHE A 9 -18.743 -11.565 13.516 1.00 0.21 H new ATOM 0 HD1 PHE A 9 -18.519 -14.362 13.955 1.00 0.52 H new ATOM 0 HD2 PHE A 9 -17.417 -11.250 16.648 1.00 0.70 H new ATOM 0 HE1 PHE A 9 -18.806 -15.897 15.851 1.00 0.50 H new ATOM 0 HE2 PHE A 9 -17.707 -12.789 18.541 1.00 0.73 H new ATOM 0 HZ PHE A 9 -18.403 -15.113 18.144 1.00 0.25 H new ATOM 138 N ASP A 10 -18.578 -12.768 11.555 1.00 0.24 N ATOM 139 CA ASP A 10 -19.340 -12.756 10.311 1.00 0.24 C ATOM 140 C ASP A 10 -20.202 -11.507 10.258 1.00 0.25 C ATOM 141 O ASP A 10 -20.947 -11.232 11.179 1.00 0.30 O ATOM 142 CB ASP A 10 -20.227 -13.992 10.322 1.00 0.19 C ATOM 143 CG ASP A 10 -19.754 -14.942 11.422 1.00 0.23 C ATOM 144 OD1 ASP A 10 -18.784 -15.634 11.159 1.00 0.26 O ATOM 145 OD2 ASP A 10 -20.387 -14.922 12.465 1.00 0.39 O ATOM 0 H ASP A 10 -19.033 -13.246 12.333 1.00 0.24 H new ATOM 0 HA ASP A 10 -18.680 -12.758 9.444 1.00 0.24 H new ATOM 0 HB2 ASP A 10 -21.265 -13.707 10.493 1.00 0.19 H new ATOM 0 HB3 ASP A 10 -20.188 -14.490 9.353 1.00 0.19 H new ATOM 150 N PHE A 11 -20.093 -10.784 9.178 1.00 0.23 N ATOM 151 CA PHE A 11 -20.906 -9.530 9.048 1.00 0.26 C ATOM 152 C PHE A 11 -21.955 -9.600 7.950 1.00 0.25 C ATOM 153 O PHE A 11 -21.629 -9.568 6.780 1.00 0.24 O ATOM 154 CB PHE A 11 -19.977 -8.356 8.700 1.00 0.28 C ATOM 155 CG PHE A 11 -20.827 -7.082 8.660 1.00 0.29 C ATOM 156 CD1 PHE A 11 -21.442 -6.643 9.816 1.00 0.30 C ATOM 157 CD2 PHE A 11 -21.061 -6.393 7.473 1.00 0.31 C ATOM 158 CE1 PHE A 11 -22.279 -5.553 9.795 1.00 0.32 C ATOM 159 CE2 PHE A 11 -21.898 -5.305 7.455 1.00 0.31 C ATOM 160 CZ PHE A 11 -22.508 -4.886 8.614 1.00 0.32 C ATOM 0 H PHE A 11 -19.486 -10.998 8.387 1.00 0.23 H new ATOM 0 HA PHE A 11 -21.412 -9.399 10.004 1.00 0.26 H new ATOM 0 HB2 PHE A 11 -19.184 -8.263 9.442 1.00 0.28 H new ATOM 0 HB3 PHE A 11 -19.494 -8.523 7.737 1.00 0.28 H new ATOM 0 HD1 PHE A 11 -21.263 -7.162 10.746 1.00 0.30 H new ATOM 0 HD2 PHE A 11 -20.581 -6.716 6.561 1.00 0.31 H new ATOM 0 HE1 PHE A 11 -22.756 -5.221 10.705 1.00 0.32 H new ATOM 0 HE2 PHE A 11 -22.078 -4.778 6.530 1.00 0.31 H new ATOM 0 HZ PHE A 11 -23.168 -4.031 8.597 1.00 0.32 H new ATOM 170 N ASP A 12 -23.204 -9.688 8.334 1.00 0.27 N ATOM 171 CA ASP A 12 -24.247 -9.747 7.283 1.00 0.26 C ATOM 172 C ASP A 12 -24.656 -8.321 6.921 1.00 0.29 C ATOM 173 O ASP A 12 -24.982 -7.546 7.798 1.00 0.39 O ATOM 174 CB ASP A 12 -25.528 -10.404 7.777 1.00 0.32 C ATOM 175 CG ASP A 12 -25.408 -11.926 7.677 1.00 0.37 C ATOM 176 OD1 ASP A 12 -24.640 -12.464 8.458 1.00 1.05 O ATOM 177 OD2 ASP A 12 -26.096 -12.467 6.825 1.00 0.74 O ATOM 0 H ASP A 12 -23.533 -9.720 9.299 1.00 0.27 H new ATOM 0 HA ASP A 12 -23.824 -10.312 6.452 1.00 0.26 H new ATOM 0 HB2 ASP A 12 -25.721 -10.113 8.810 1.00 0.32 H new ATOM 0 HB3 ASP A 12 -26.375 -10.058 7.185 1.00 0.32 H new ATOM 247 N GLU A 18 -23.729 -1.406 2.029 1.00 0.75 N ATOM 248 CA GLU A 18 -22.775 -2.090 2.919 1.00 0.32 C ATOM 249 C GLU A 18 -21.992 -3.214 2.294 1.00 0.28 C ATOM 250 O GLU A 18 -22.113 -3.552 1.134 1.00 1.00 O ATOM 251 CB GLU A 18 -23.554 -2.719 4.058 1.00 0.70 C ATOM 252 CG GLU A 18 -23.016 -2.133 5.346 1.00 1.10 C ATOM 253 CD GLU A 18 -23.801 -2.669 6.530 1.00 0.41 C ATOM 254 OE1 GLU A 18 -24.171 -3.817 6.441 1.00 0.41 O ATOM 255 OE2 GLU A 18 -23.988 -1.897 7.454 1.00 0.87 O ATOM 0 HA GLU A 18 -22.065 -1.318 3.216 1.00 0.32 H new ATOM 0 HB2 GLU A 18 -24.619 -2.511 3.956 1.00 0.70 H new ATOM 0 HB3 GLU A 18 -23.438 -3.803 4.051 1.00 0.70 H new ATOM 0 HG2 GLU A 18 -21.961 -2.383 5.456 1.00 1.10 H new ATOM 0 HG3 GLU A 18 -23.084 -1.046 5.317 1.00 1.10 H new ATOM 262 N LEU A 19 -21.195 -3.755 3.160 1.00 0.36 N ATOM 263 CA LEU A 19 -20.311 -4.871 2.835 1.00 0.28 C ATOM 264 C LEU A 19 -20.825 -6.167 3.472 1.00 0.33 C ATOM 265 O LEU A 19 -21.730 -6.147 4.284 1.00 0.40 O ATOM 266 CB LEU A 19 -18.960 -4.501 3.449 1.00 0.27 C ATOM 267 CG LEU A 19 -17.867 -5.025 2.562 1.00 0.25 C ATOM 268 CD1 LEU A 19 -17.674 -4.058 1.400 1.00 0.31 C ATOM 269 CD2 LEU A 19 -16.571 -5.126 3.368 1.00 0.32 C ATOM 0 H LEU A 19 -21.126 -3.443 4.129 1.00 0.36 H new ATOM 0 HA LEU A 19 -20.252 -5.037 1.759 1.00 0.28 H new ATOM 0 HB2 LEU A 19 -18.876 -3.419 3.553 1.00 0.27 H new ATOM 0 HB3 LEU A 19 -18.871 -4.925 4.449 1.00 0.27 H new ATOM 0 HG LEU A 19 -18.132 -6.011 2.180 1.00 0.25 H new ATOM 0 HD11 LEU A 19 -16.883 -4.427 0.747 1.00 0.31 H new ATOM 0 HD12 LEU A 19 -18.603 -3.978 0.835 1.00 0.31 H new ATOM 0 HD13 LEU A 19 -17.399 -3.076 1.785 1.00 0.31 H new ATOM 0 HD21 LEU A 19 -15.774 -5.506 2.729 1.00 0.32 H new ATOM 0 HD22 LEU A 19 -16.297 -4.139 3.742 1.00 0.32 H new ATOM 0 HD23 LEU A 19 -16.717 -5.805 4.208 1.00 0.32 H new ATOM 281 N GLY A 20 -20.236 -7.266 3.091 1.00 0.29 N ATOM 282 CA GLY A 20 -20.671 -8.579 3.659 1.00 0.31 C ATOM 283 C GLY A 20 -19.549 -9.610 3.526 1.00 0.28 C ATOM 284 O GLY A 20 -19.211 -10.003 2.433 1.00 0.37 O ATOM 0 H GLY A 20 -19.475 -7.315 2.414 1.00 0.29 H new ATOM 0 HA2 GLY A 20 -20.941 -8.458 4.708 1.00 0.31 H new ATOM 0 HA3 GLY A 20 -21.562 -8.931 3.139 1.00 0.31 H new ATOM 288 N PHE A 21 -19.011 -10.047 4.639 1.00 0.24 N ATOM 289 CA PHE A 21 -17.910 -11.053 4.563 1.00 0.25 C ATOM 290 C PHE A 21 -18.051 -12.148 5.628 1.00 0.26 C ATOM 291 O PHE A 21 -19.113 -12.329 6.188 1.00 0.31 O ATOM 292 CB PHE A 21 -16.598 -10.308 4.763 1.00 0.19 C ATOM 293 CG PHE A 21 -16.771 -9.293 5.880 1.00 0.07 C ATOM 294 CD1 PHE A 21 -17.391 -8.094 5.626 1.00 0.06 C ATOM 295 CD2 PHE A 21 -16.255 -9.543 7.131 1.00 0.05 C ATOM 296 CE1 PHE A 21 -17.487 -7.140 6.619 1.00 0.08 C ATOM 297 CE2 PHE A 21 -16.334 -8.593 8.131 1.00 0.11 C ATOM 298 CZ PHE A 21 -16.958 -7.389 7.874 1.00 0.13 C ATOM 0 H PHE A 21 -19.281 -9.757 5.579 1.00 0.24 H new ATOM 0 HA PHE A 21 -17.946 -11.550 3.594 1.00 0.25 H new ATOM 0 HB2 PHE A 21 -15.801 -11.009 5.011 1.00 0.19 H new ATOM 0 HB3 PHE A 21 -16.305 -9.806 3.841 1.00 0.19 H new ATOM 0 HD1 PHE A 21 -17.804 -7.897 4.648 1.00 0.06 H new ATOM 0 HD2 PHE A 21 -15.783 -10.493 7.333 1.00 0.05 H new ATOM 0 HE1 PHE A 21 -17.975 -6.198 6.417 1.00 0.08 H new ATOM 0 HE2 PHE A 21 -15.911 -8.791 9.105 1.00 0.11 H new ATOM 0 HZ PHE A 21 -17.033 -6.642 8.651 1.00 0.13 H new ATOM 308 N ARG A 22 -16.977 -12.862 5.893 1.00 0.35 N ATOM 309 CA ARG A 22 -17.063 -13.939 6.911 1.00 0.32 C ATOM 310 C ARG A 22 -15.767 -14.148 7.676 1.00 0.36 C ATOM 311 O ARG A 22 -14.713 -14.187 7.087 1.00 0.50 O ATOM 312 CB ARG A 22 -17.443 -15.224 6.149 1.00 0.33 C ATOM 313 CG ARG A 22 -16.509 -16.413 6.443 1.00 2.97 C ATOM 314 CD ARG A 22 -16.634 -16.833 7.912 1.00 3.26 C ATOM 315 NE ARG A 22 -17.174 -18.221 7.975 1.00 3.02 N ATOM 316 CZ ARG A 22 -16.471 -19.207 7.483 1.00 4.82 C ATOM 317 NH1 ARG A 22 -15.170 -19.165 7.578 1.00 6.08 N ATOM 318 NH2 ARG A 22 -17.094 -20.198 6.907 1.00 5.74 N ATOM 0 H ARG A 22 -16.065 -12.742 5.452 1.00 0.35 H new ATOM 0 HA ARG A 22 -17.802 -13.666 7.664 1.00 0.32 H new ATOM 0 HB2 ARG A 22 -18.464 -15.502 6.409 1.00 0.33 H new ATOM 0 HB3 ARG A 22 -17.431 -15.019 5.079 1.00 0.33 H new ATOM 0 HG2 ARG A 22 -16.761 -17.252 5.794 1.00 2.97 H new ATOM 0 HG3 ARG A 22 -15.478 -16.138 6.222 1.00 2.97 H new ATOM 0 HD2 ARG A 22 -15.661 -16.785 8.402 1.00 3.26 H new ATOM 0 HD3 ARG A 22 -17.293 -16.148 8.445 1.00 3.26 H new ATOM 0 HE ARG A 22 -18.085 -18.400 8.399 1.00 3.02 H new ATOM 0 HH11 ARG A 22 -14.717 -18.371 8.031 1.00 6.08 H new ATOM 0 HH12 ARG A 22 -14.606 -19.926 7.199 1.00 6.08 H new ATOM 0 HH21 ARG A 22 -18.112 -20.194 6.847 1.00 5.74 H new ATOM 0 HH22 ARG A 22 -16.563 -20.977 6.517 1.00 5.74 H new ATOM 332 N ARG A 23 -15.898 -14.239 8.985 1.00 0.28 N ATOM 333 CA ARG A 23 -14.720 -14.454 9.871 1.00 0.40 C ATOM 334 C ARG A 23 -13.490 -14.923 9.095 1.00 0.49 C ATOM 335 O ARG A 23 -13.539 -15.878 8.345 1.00 0.55 O ATOM 336 CB ARG A 23 -15.113 -15.600 10.832 1.00 0.32 C ATOM 337 CG ARG A 23 -14.891 -15.245 12.302 1.00 0.57 C ATOM 338 CD ARG A 23 -13.832 -16.175 12.905 1.00 1.16 C ATOM 339 NE ARG A 23 -12.574 -16.071 12.119 1.00 2.32 N ATOM 340 CZ ARG A 23 -11.472 -16.561 12.619 1.00 2.11 C ATOM 341 NH1 ARG A 23 -11.478 -17.780 13.078 1.00 2.19 N ATOM 342 NH2 ARG A 23 -10.402 -15.814 12.641 1.00 2.10 N ATOM 0 H ARG A 23 -16.790 -14.171 9.476 1.00 0.28 H new ATOM 0 HA ARG A 23 -14.471 -13.517 10.370 1.00 0.40 H new ATOM 0 HB2 ARG A 23 -16.162 -15.852 10.679 1.00 0.32 H new ATOM 0 HB3 ARG A 23 -14.532 -16.489 10.586 1.00 0.32 H new ATOM 0 HG2 ARG A 23 -14.570 -14.207 12.391 1.00 0.57 H new ATOM 0 HG3 ARG A 23 -15.827 -15.338 12.854 1.00 0.57 H new ATOM 0 HD2 ARG A 23 -13.647 -15.906 13.945 1.00 1.16 H new ATOM 0 HD3 ARG A 23 -14.192 -17.204 12.901 1.00 1.16 H new ATOM 0 HE ARG A 23 -12.572 -15.623 11.202 1.00 2.32 H new ATOM 0 HH11 ARG A 23 -12.334 -18.334 13.043 1.00 2.19 H new ATOM 0 HH12 ARG A 23 -10.627 -18.181 13.472 1.00 2.19 H new ATOM 0 HH21 ARG A 23 -10.436 -14.864 12.271 1.00 2.10 H new ATOM 0 HH22 ARG A 23 -9.532 -16.180 13.028 1.00 2.10 H new ATOM 356 N GLY A 24 -12.421 -14.238 9.297 1.00 0.50 N ATOM 357 CA GLY A 24 -11.164 -14.607 8.591 1.00 0.59 C ATOM 358 C GLY A 24 -11.051 -13.850 7.271 1.00 0.54 C ATOM 359 O GLY A 24 -9.965 -13.521 6.838 1.00 0.85 O ATOM 0 H GLY A 24 -12.351 -13.434 9.920 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -10.305 -14.379 9.222 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -11.147 -15.681 8.404 1.00 0.59 H new ATOM 363 N ASP A 25 -12.169 -13.581 6.645 1.00 0.25 N ATOM 364 CA ASP A 25 -12.098 -12.847 5.361 1.00 0.30 C ATOM 365 C ASP A 25 -11.365 -11.532 5.582 1.00 0.21 C ATOM 366 O ASP A 25 -11.729 -10.758 6.445 1.00 0.29 O ATOM 367 CB ASP A 25 -13.524 -12.563 4.891 1.00 0.36 C ATOM 368 CG ASP A 25 -14.064 -13.788 4.148 1.00 0.60 C ATOM 369 OD1 ASP A 25 -13.349 -14.249 3.274 1.00 2.04 O ATOM 370 OD2 ASP A 25 -15.161 -14.193 4.496 1.00 0.88 O ATOM 0 H ASP A 25 -13.104 -13.834 6.964 1.00 0.25 H new ATOM 0 HA ASP A 25 -11.568 -13.436 4.613 1.00 0.30 H new ATOM 0 HB2 ASP A 25 -14.161 -12.331 5.744 1.00 0.36 H new ATOM 0 HB3 ASP A 25 -13.537 -11.691 4.237 1.00 0.36 H new ATOM 375 N PHE A 26 -10.346 -11.297 4.809 1.00 0.06 N ATOM 376 CA PHE A 26 -9.596 -10.045 4.979 1.00 0.06 C ATOM 377 C PHE A 26 -10.305 -8.836 4.387 1.00 0.12 C ATOM 378 O PHE A 26 -10.476 -8.740 3.187 1.00 0.24 O ATOM 379 CB PHE A 26 -8.258 -10.195 4.258 1.00 0.16 C ATOM 380 CG PHE A 26 -7.605 -11.535 4.595 1.00 0.31 C ATOM 381 CD1 PHE A 26 -7.955 -12.682 3.906 1.00 0.35 C ATOM 382 CD2 PHE A 26 -6.626 -11.607 5.571 1.00 0.50 C ATOM 383 CE1 PHE A 26 -7.334 -13.882 4.187 1.00 0.58 C ATOM 384 CE2 PHE A 26 -6.005 -12.807 5.851 1.00 0.70 C ATOM 385 CZ PHE A 26 -6.360 -13.944 5.160 1.00 0.73 C ATOM 0 H PHE A 26 -10.008 -11.918 4.074 1.00 0.06 H new ATOM 0 HA PHE A 26 -9.486 -9.874 6.050 1.00 0.06 H new ATOM 0 HB2 PHE A 26 -8.410 -10.120 3.181 1.00 0.16 H new ATOM 0 HB3 PHE A 26 -7.593 -9.380 4.543 1.00 0.16 H new ATOM 0 HD1 PHE A 26 -8.719 -12.638 3.144 1.00 0.35 H new ATOM 0 HD2 PHE A 26 -6.346 -10.718 6.117 1.00 0.50 H new ATOM 0 HE1 PHE A 26 -7.612 -14.773 3.644 1.00 0.58 H new ATOM 0 HE2 PHE A 26 -5.240 -12.854 6.612 1.00 0.70 H new ATOM 0 HZ PHE A 26 -5.875 -14.884 5.380 1.00 0.73 H new ATOM 395 N ILE A 27 -10.713 -7.933 5.240 1.00 0.08 N ATOM 396 CA ILE A 27 -11.397 -6.738 4.728 1.00 0.13 C ATOM 397 C ILE A 27 -10.342 -5.796 4.162 1.00 0.18 C ATOM 398 O ILE A 27 -9.270 -5.687 4.723 1.00 0.28 O ATOM 399 CB ILE A 27 -12.152 -6.021 5.896 1.00 0.14 C ATOM 400 CG1 ILE A 27 -13.586 -5.853 5.516 1.00 0.12 C ATOM 401 CG2 ILE A 27 -11.576 -4.607 6.137 1.00 0.18 C ATOM 402 CD1 ILE A 27 -14.250 -7.210 5.709 1.00 0.12 C ATOM 0 H ILE A 27 -10.599 -7.980 6.252 1.00 0.08 H new ATOM 0 HA ILE A 27 -12.116 -7.018 3.958 1.00 0.13 H new ATOM 0 HB ILE A 27 -12.040 -6.627 6.795 1.00 0.14 H new ATOM 0 HG12 ILE A 27 -14.065 -5.096 6.137 1.00 0.12 H new ATOM 0 HG13 ILE A 27 -13.676 -5.521 4.482 1.00 0.12 H new ATOM 0 HG21 ILE A 27 -12.117 -4.128 6.953 1.00 0.18 H new ATOM 0 HG22 ILE A 27 -10.520 -4.684 6.397 1.00 0.18 H new ATOM 0 HG23 ILE A 27 -11.684 -4.011 5.231 1.00 0.18 H new ATOM 0 HD11 ILE A 27 -15.305 -7.140 5.443 1.00 0.12 H new ATOM 0 HD12 ILE A 27 -13.763 -7.947 5.071 1.00 0.12 H new ATOM 0 HD13 ILE A 27 -14.158 -7.515 6.751 1.00 0.12 H new ATOM 414 N HIS A 28 -10.627 -5.154 3.067 1.00 0.21 N ATOM 415 CA HIS A 28 -9.613 -4.233 2.514 1.00 0.26 C ATOM 416 C HIS A 28 -9.923 -2.844 2.986 1.00 0.24 C ATOM 417 O HIS A 28 -10.717 -2.154 2.402 1.00 0.24 O ATOM 418 CB HIS A 28 -9.642 -4.189 0.998 1.00 0.33 C ATOM 419 CG HIS A 28 -8.564 -3.178 0.611 1.00 0.55 C ATOM 420 ND1 HIS A 28 -8.743 -2.116 -0.065 1.00 0.91 N ATOM 421 CD2 HIS A 28 -7.249 -3.126 1.019 1.00 0.55 C ATOM 422 CE1 HIS A 28 -7.661 -1.422 -0.098 1.00 1.11 C ATOM 423 NE2 HIS A 28 -6.675 -2.003 0.561 1.00 0.85 N ATOM 0 H HIS A 28 -11.499 -5.227 2.544 1.00 0.21 H new ATOM 0 HA HIS A 28 -8.637 -4.588 2.846 1.00 0.26 H new ATOM 0 HB2 HIS A 28 -9.435 -5.170 0.571 1.00 0.33 H new ATOM 0 HB3 HIS A 28 -10.621 -3.882 0.631 1.00 0.33 H new ATOM 0 HD2 HIS A 28 -6.754 -3.877 1.618 1.00 0.55 H new ATOM 0 HE1 HIS A 28 -7.569 -0.473 -0.606 1.00 1.11 H new ATOM 0 HE2 HIS A 28 -5.716 -1.679 0.690 1.00 0.85 H new ATOM 431 N VAL A 29 -9.270 -2.458 4.014 1.00 0.24 N ATOM 432 CA VAL A 29 -9.515 -1.099 4.553 1.00 0.26 C ATOM 433 C VAL A 29 -9.095 -0.030 3.563 1.00 0.27 C ATOM 434 O VAL A 29 -7.935 0.293 3.435 1.00 0.42 O ATOM 435 CB VAL A 29 -8.719 -0.931 5.850 1.00 0.25 C ATOM 436 CG1 VAL A 29 -9.197 0.332 6.568 1.00 0.24 C ATOM 437 CG2 VAL A 29 -8.976 -2.139 6.748 1.00 0.26 C ATOM 0 H VAL A 29 -8.575 -3.013 4.514 1.00 0.24 H new ATOM 0 HA VAL A 29 -10.583 -0.986 4.741 1.00 0.26 H new ATOM 0 HB VAL A 29 -7.655 -0.851 5.626 1.00 0.25 H new ATOM 0 HG11 VAL A 29 -8.635 0.459 7.493 1.00 0.24 H new ATOM 0 HG12 VAL A 29 -9.039 1.198 5.925 1.00 0.24 H new ATOM 0 HG13 VAL A 29 -10.258 0.240 6.798 1.00 0.24 H new ATOM 0 HG21 VAL A 29 -8.413 -2.029 7.675 1.00 0.26 H new ATOM 0 HG22 VAL A 29 -10.040 -2.204 6.975 1.00 0.26 H new ATOM 0 HG23 VAL A 29 -8.658 -3.047 6.236 1.00 0.26 H new ATOM 447 N MET A 30 -10.058 0.497 2.875 1.00 0.28 N ATOM 448 CA MET A 30 -9.740 1.551 1.886 1.00 0.26 C ATOM 449 C MET A 30 -9.255 2.780 2.630 1.00 0.19 C ATOM 450 O MET A 30 -8.319 3.434 2.215 1.00 0.44 O ATOM 451 CB MET A 30 -11.015 1.927 1.124 1.00 0.66 C ATOM 452 CG MET A 30 -10.860 1.569 -0.354 1.00 0.89 C ATOM 453 SD MET A 30 -12.264 1.929 -1.442 1.00 1.11 S ATOM 454 CE MET A 30 -11.562 1.251 -2.965 1.00 0.97 C ATOM 0 H MET A 30 -11.044 0.247 2.953 1.00 0.28 H new ATOM 0 HA MET A 30 -8.979 1.191 1.194 1.00 0.26 H new ATOM 0 HB2 MET A 30 -11.871 1.401 1.547 1.00 0.66 H new ATOM 0 HB3 MET A 30 -11.212 2.994 1.230 1.00 0.66 H new ATOM 0 HG2 MET A 30 -9.988 2.097 -0.740 1.00 0.89 H new ATOM 0 HG3 MET A 30 -10.643 0.503 -0.423 1.00 0.89 H new ATOM 0 HE1 MET A 30 -12.276 1.371 -3.780 1.00 0.97 H new ATOM 0 HE2 MET A 30 -10.641 1.781 -3.209 1.00 0.97 H new ATOM 0 HE3 MET A 30 -11.345 0.192 -2.826 1.00 0.97 H new ATOM 464 N ASP A 31 -9.893 3.040 3.743 1.00 0.31 N ATOM 465 CA ASP A 31 -9.510 4.221 4.561 1.00 0.68 C ATOM 466 C ASP A 31 -10.383 4.288 5.801 1.00 0.54 C ATOM 467 O ASP A 31 -11.583 4.446 5.695 1.00 0.51 O ATOM 468 CB ASP A 31 -9.749 5.502 3.744 1.00 1.07 C ATOM 469 CG ASP A 31 -9.275 6.705 4.559 1.00 1.27 C ATOM 470 OD1 ASP A 31 -9.874 6.929 5.597 1.00 1.33 O ATOM 471 OD2 ASP A 31 -8.336 7.334 4.097 1.00 1.46 O ATOM 0 H ASP A 31 -10.662 2.483 4.117 1.00 0.31 H new ATOM 0 HA ASP A 31 -8.460 4.133 4.842 1.00 0.68 H new ATOM 0 HB2 ASP A 31 -9.210 5.452 2.798 1.00 1.07 H new ATOM 0 HB3 ASP A 31 -10.807 5.603 3.503 1.00 1.07 H new ATOM 476 N ASN A 32 -9.783 4.157 6.951 1.00 0.48 N ATOM 477 CA ASN A 32 -10.604 4.217 8.182 1.00 0.33 C ATOM 478 C ASN A 32 -11.546 5.417 8.104 1.00 0.12 C ATOM 479 O ASN A 32 -11.113 6.550 8.153 1.00 0.25 O ATOM 480 CB ASN A 32 -9.673 4.370 9.390 1.00 0.47 C ATOM 481 CG ASN A 32 -8.776 5.591 9.184 1.00 0.85 C ATOM 482 OD1 ASN A 32 -7.866 5.577 8.379 1.00 0.94 O ATOM 483 ND2 ASN A 32 -8.998 6.666 9.888 1.00 2.37 N ATOM 0 H ASN A 32 -8.782 4.014 7.087 1.00 0.48 H new ATOM 0 HA ASN A 32 -11.192 3.305 8.284 1.00 0.33 H new ATOM 0 HB2 ASN A 32 -10.258 4.484 10.303 1.00 0.47 H new ATOM 0 HB3 ASN A 32 -9.065 3.474 9.511 1.00 0.47 H new ATOM 0 HD21 ASN A 32 -8.409 7.489 9.761 1.00 2.37 H new ATOM 0 HD22 ASN A 32 -9.760 6.684 10.565 1.00 2.37 H new ATOM 490 N SER A 33 -12.819 5.147 7.989 1.00 0.36 N ATOM 491 CA SER A 33 -13.790 6.266 7.901 1.00 0.62 C ATOM 492 C SER A 33 -14.292 6.699 9.267 1.00 0.49 C ATOM 493 O SER A 33 -14.417 7.878 9.536 1.00 1.23 O ATOM 494 CB SER A 33 -14.989 5.789 7.075 1.00 0.96 C ATOM 495 OG SER A 33 -15.021 6.673 5.964 1.00 1.14 O ATOM 0 H SER A 33 -13.221 4.210 7.953 1.00 0.36 H new ATOM 0 HA SER A 33 -13.289 7.118 7.442 1.00 0.62 H new ATOM 0 HB2 SER A 33 -14.867 4.754 6.757 1.00 0.96 H new ATOM 0 HB3 SER A 33 -15.914 5.839 7.650 1.00 0.96 H new ATOM 0 HG SER A 33 -15.768 6.433 5.377 1.00 1.14 H new ATOM 501 N ASP A 34 -14.578 5.739 10.095 1.00 0.74 N ATOM 502 CA ASP A 34 -15.076 6.059 11.454 1.00 0.69 C ATOM 503 C ASP A 34 -14.387 5.187 12.512 1.00 0.59 C ATOM 504 O ASP A 34 -13.800 4.173 12.193 1.00 0.57 O ATOM 505 CB ASP A 34 -16.580 5.741 11.479 1.00 0.58 C ATOM 506 CG ASP A 34 -17.378 7.043 11.353 1.00 0.86 C ATOM 507 OD1 ASP A 34 -16.957 7.861 10.552 1.00 1.07 O ATOM 508 OD2 ASP A 34 -18.363 7.144 12.066 1.00 0.87 O ATOM 0 H ASP A 34 -14.488 4.744 9.888 1.00 0.74 H new ATOM 0 HA ASP A 34 -14.872 7.106 11.677 1.00 0.69 H new ATOM 0 HB2 ASP A 34 -16.834 5.066 10.662 1.00 0.58 H new ATOM 0 HB3 ASP A 34 -16.840 5.231 12.407 1.00 0.58 H new ATOM 513 N PRO A 35 -14.463 5.610 13.755 1.00 0.62 N ATOM 514 CA PRO A 35 -13.849 4.865 14.871 1.00 0.53 C ATOM 515 C PRO A 35 -14.311 3.406 14.909 1.00 0.43 C ATOM 516 O PRO A 35 -13.512 2.499 14.791 1.00 0.47 O ATOM 517 CB PRO A 35 -14.356 5.589 16.132 1.00 0.49 C ATOM 518 CG PRO A 35 -15.318 6.710 15.665 1.00 0.71 C ATOM 519 CD PRO A 35 -15.129 6.865 14.161 1.00 0.81 C ATOM 0 HA PRO A 35 -12.763 4.842 14.780 1.00 0.53 H new ATOM 0 HB2 PRO A 35 -14.870 4.893 16.794 1.00 0.49 H new ATOM 0 HB3 PRO A 35 -13.522 6.008 16.696 1.00 0.49 H new ATOM 0 HG2 PRO A 35 -16.351 6.453 15.899 1.00 0.71 H new ATOM 0 HG3 PRO A 35 -15.098 7.645 16.179 1.00 0.71 H new ATOM 0 HD2 PRO A 35 -16.083 6.994 13.650 1.00 0.81 H new ATOM 0 HD3 PRO A 35 -14.519 7.736 13.923 1.00 0.81 H new ATOM 527 N ASN A 36 -15.596 3.213 15.074 1.00 0.34 N ATOM 528 CA ASN A 36 -16.131 1.823 15.126 1.00 0.25 C ATOM 529 C ASN A 36 -16.727 1.425 13.780 1.00 0.10 C ATOM 530 O ASN A 36 -17.490 0.482 13.689 1.00 0.31 O ATOM 531 CB ASN A 36 -17.236 1.772 16.188 1.00 0.35 C ATOM 532 CG ASN A 36 -17.697 0.324 16.380 1.00 0.52 C ATOM 533 OD1 ASN A 36 -18.703 0.062 17.009 1.00 0.96 O ATOM 534 ND2 ASN A 36 -16.994 -0.645 15.857 1.00 0.29 N ATOM 0 H ASN A 36 -16.291 3.953 15.174 1.00 0.34 H new ATOM 0 HA ASN A 36 -15.321 1.135 15.368 1.00 0.25 H new ATOM 0 HB2 ASN A 36 -16.867 2.175 17.131 1.00 0.35 H new ATOM 0 HB3 ASN A 36 -18.077 2.395 15.883 1.00 0.35 H new ATOM 0 HD21 ASN A 36 -17.291 -1.613 15.978 1.00 0.29 H new ATOM 0 HD22 ASN A 36 -16.148 -0.433 15.328 1.00 0.29 H new ATOM 541 N TRP A 37 -16.366 2.152 12.764 1.00 0.28 N ATOM 542 CA TRP A 37 -16.883 1.850 11.418 1.00 0.16 C ATOM 543 C TRP A 37 -15.850 2.302 10.393 1.00 0.14 C ATOM 544 O TRP A 37 -15.265 3.350 10.546 1.00 0.20 O ATOM 545 CB TRP A 37 -18.190 2.609 11.208 1.00 0.33 C ATOM 546 CG TRP A 37 -19.328 1.746 11.734 1.00 0.34 C ATOM 547 CD1 TRP A 37 -19.695 1.709 13.014 1.00 0.36 C ATOM 548 CD2 TRP A 37 -20.090 0.930 11.014 1.00 0.35 C ATOM 549 NE1 TRP A 37 -20.709 0.846 13.029 1.00 0.39 N ATOM 550 CE2 TRP A 37 -21.025 0.310 11.825 1.00 0.38 C ATOM 551 CE3 TRP A 37 -20.037 0.631 9.673 1.00 0.35 C ATOM 552 CZ2 TRP A 37 -21.907 -0.602 11.291 1.00 0.39 C ATOM 553 CZ3 TRP A 37 -20.921 -0.290 9.140 1.00 0.35 C ATOM 554 CH2 TRP A 37 -21.855 -0.902 9.947 1.00 0.37 C ATOM 0 H TRP A 37 -15.730 2.947 12.815 1.00 0.28 H new ATOM 0 HA TRP A 37 -17.067 0.781 11.307 1.00 0.16 H new ATOM 0 HB2 TRP A 37 -18.164 3.565 11.732 1.00 0.33 H new ATOM 0 HB3 TRP A 37 -18.337 2.829 10.151 1.00 0.33 H new ATOM 0 HD1 TRP A 37 -19.270 2.252 13.845 1.00 0.36 H new ATOM 0 HE1 TRP A 37 -21.211 0.606 13.884 1.00 0.39 H new ATOM 0 HE3 TRP A 37 -19.308 1.113 9.038 1.00 0.35 H new ATOM 0 HZ2 TRP A 37 -22.639 -1.082 11.924 1.00 0.39 H new ATOM 0 HZ3 TRP A 37 -20.879 -0.530 8.088 1.00 0.35 H new ATOM 0 HH2 TRP A 37 -22.547 -1.617 9.526 1.00 0.37 H new ATOM 565 N TRP A 38 -15.649 1.522 9.373 1.00 0.08 N ATOM 566 CA TRP A 38 -14.642 1.913 8.339 1.00 0.10 C ATOM 567 C TRP A 38 -15.130 1.626 6.926 1.00 0.07 C ATOM 568 O TRP A 38 -16.188 1.068 6.736 1.00 0.11 O ATOM 569 CB TRP A 38 -13.394 1.071 8.568 1.00 0.11 C ATOM 570 CG TRP A 38 -12.557 1.583 9.759 1.00 0.14 C ATOM 571 CD1 TRP A 38 -12.572 2.827 10.303 1.00 0.15 C ATOM 572 CD2 TRP A 38 -11.638 0.851 10.368 1.00 0.17 C ATOM 573 NE1 TRP A 38 -11.620 2.763 11.239 1.00 0.17 N ATOM 574 CE2 TRP A 38 -10.988 1.572 11.343 1.00 0.18 C ATOM 575 CE3 TRP A 38 -11.310 -0.459 10.136 1.00 0.19 C ATOM 576 CZ2 TRP A 38 -9.997 0.979 12.086 1.00 0.19 C ATOM 577 CZ3 TRP A 38 -10.316 -1.060 10.878 1.00 0.23 C ATOM 578 CH2 TRP A 38 -9.658 -0.340 11.856 1.00 0.23 C ATOM 0 H TRP A 38 -16.130 0.638 9.206 1.00 0.08 H new ATOM 0 HA TRP A 38 -14.456 2.983 8.431 1.00 0.10 H new ATOM 0 HB2 TRP A 38 -13.684 0.036 8.748 1.00 0.11 H new ATOM 0 HB3 TRP A 38 -12.782 1.078 7.666 1.00 0.11 H new ATOM 0 HD1 TRP A 38 -13.201 3.665 10.042 1.00 0.15 H new ATOM 0 HE1 TRP A 38 -11.386 3.558 11.834 1.00 0.17 H new ATOM 0 HE3 TRP A 38 -11.829 -1.020 9.373 1.00 0.19 H new ATOM 0 HZ2 TRP A 38 -9.483 1.544 12.850 1.00 0.19 H new ATOM 0 HZ3 TRP A 38 -10.052 -2.091 10.695 1.00 0.23 H new ATOM 0 HH2 TRP A 38 -8.879 -0.808 12.440 1.00 0.23 H new ATOM 589 N LYS A 39 -14.332 2.021 5.957 1.00 0.02 N ATOM 590 CA LYS A 39 -14.700 1.788 4.538 1.00 0.03 C ATOM 591 C LYS A 39 -13.691 0.803 3.980 1.00 0.10 C ATOM 592 O LYS A 39 -12.501 0.996 4.131 1.00 0.16 O ATOM 593 CB LYS A 39 -14.614 3.120 3.773 1.00 0.03 C ATOM 594 CG LYS A 39 -14.613 2.850 2.260 1.00 0.08 C ATOM 595 CD LYS A 39 -15.443 3.917 1.540 1.00 0.20 C ATOM 596 CE LYS A 39 -16.912 3.488 1.533 1.00 0.30 C ATOM 597 NZ LYS A 39 -17.805 4.678 1.439 1.00 0.73 N ATOM 0 H LYS A 39 -13.440 2.496 6.099 1.00 0.02 H new ATOM 0 HA LYS A 39 -15.713 1.398 4.443 1.00 0.03 H new ATOM 0 HB2 LYS A 39 -15.458 3.757 4.038 1.00 0.03 H new ATOM 0 HB3 LYS A 39 -13.708 3.656 4.057 1.00 0.03 H new ATOM 0 HG2 LYS A 39 -13.591 2.855 1.881 1.00 0.08 H new ATOM 0 HG3 LYS A 39 -15.023 1.860 2.058 1.00 0.08 H new ATOM 0 HD2 LYS A 39 -15.335 4.879 2.041 1.00 0.20 H new ATOM 0 HD3 LYS A 39 -15.084 4.047 0.519 1.00 0.20 H new ATOM 0 HE2 LYS A 39 -17.097 2.820 0.692 1.00 0.30 H new ATOM 0 HE3 LYS A 39 -17.137 2.928 2.441 1.00 0.30 H new ATOM 0 HZ1 LYS A 39 -18.798 4.368 1.436 1.00 0.73 H new ATOM 0 HZ2 LYS A 39 -17.640 5.301 2.255 1.00 0.73 H new ATOM 0 HZ3 LYS A 39 -17.601 5.196 0.561 1.00 0.73 H new ATOM 611 N GLY A 40 -14.152 -0.233 3.349 1.00 0.14 N ATOM 612 CA GLY A 40 -13.188 -1.193 2.815 1.00 0.19 C ATOM 613 C GLY A 40 -13.821 -1.990 1.710 1.00 0.20 C ATOM 614 O GLY A 40 -14.733 -1.535 1.048 1.00 0.20 O ATOM 0 H GLY A 40 -15.136 -0.446 3.187 1.00 0.14 H new ATOM 0 HA2 GLY A 40 -12.309 -0.669 2.440 1.00 0.19 H new ATOM 0 HA3 GLY A 40 -12.848 -1.860 3.608 1.00 0.19 H new ATOM 618 N ALA A 41 -13.334 -3.164 1.530 1.00 0.22 N ATOM 619 CA ALA A 41 -13.901 -3.991 0.471 1.00 0.25 C ATOM 620 C ALA A 41 -13.504 -5.443 0.620 1.00 0.29 C ATOM 621 O ALA A 41 -12.638 -5.784 1.396 1.00 0.36 O ATOM 622 CB ALA A 41 -13.358 -3.438 -0.835 1.00 0.27 C ATOM 0 H ALA A 41 -12.574 -3.582 2.067 1.00 0.22 H new ATOM 0 HA ALA A 41 -14.990 -3.960 0.509 1.00 0.25 H new ATOM 0 HB1 ALA A 41 -13.751 -4.021 -1.668 1.00 0.27 H new ATOM 0 HB2 ALA A 41 -13.663 -2.397 -0.944 1.00 0.27 H new ATOM 0 HB3 ALA A 41 -12.270 -3.498 -0.831 1.00 0.27 H new ATOM 628 N CYS A 42 -14.153 -6.271 -0.134 1.00 0.32 N ATOM 629 CA CYS A 42 -13.829 -7.714 -0.049 1.00 0.35 C ATOM 630 C CYS A 42 -14.377 -8.481 -1.245 1.00 0.40 C ATOM 631 O CYS A 42 -13.720 -8.610 -2.257 1.00 0.52 O ATOM 632 CB CYS A 42 -14.484 -8.259 1.218 1.00 0.31 C ATOM 633 SG CYS A 42 -14.394 -10.044 1.507 1.00 0.30 S ATOM 0 H CYS A 42 -14.885 -6.018 -0.798 1.00 0.32 H new ATOM 0 HA CYS A 42 -12.746 -7.836 -0.035 1.00 0.35 H new ATOM 0 HB2 CYS A 42 -14.031 -7.757 2.073 1.00 0.31 H new ATOM 0 HB3 CYS A 42 -15.536 -7.974 1.202 1.00 0.31 H new ATOM 0 HG CYS A 42 -14.385 -10.277 2.786 1.00 0.30 H new ATOM 639 N HIS A 43 -15.575 -8.978 -1.099 1.00 0.32 N ATOM 640 CA HIS A 43 -16.192 -9.743 -2.210 1.00 0.35 C ATOM 641 C HIS A 43 -16.327 -8.888 -3.469 1.00 0.39 C ATOM 642 O HIS A 43 -17.397 -8.416 -3.798 1.00 0.39 O ATOM 643 CB HIS A 43 -17.583 -10.207 -1.763 1.00 0.31 C ATOM 644 CG HIS A 43 -18.234 -9.129 -0.889 1.00 0.24 C ATOM 645 ND1 HIS A 43 -19.113 -8.308 -1.287 1.00 0.34 N ATOM 646 CD2 HIS A 43 -18.050 -8.830 0.452 1.00 0.23 C ATOM 647 CE1 HIS A 43 -19.483 -7.542 -0.329 1.00 0.40 C ATOM 648 NE2 HIS A 43 -18.853 -7.815 0.801 1.00 0.34 N ATOM 0 H HIS A 43 -16.148 -8.886 -0.260 1.00 0.32 H new ATOM 0 HA HIS A 43 -15.554 -10.594 -2.448 1.00 0.35 H new ATOM 0 HB2 HIS A 43 -18.207 -10.408 -2.634 1.00 0.31 H new ATOM 0 HB3 HIS A 43 -17.503 -11.141 -1.206 1.00 0.31 H new ATOM 0 HD1 HIS A 43 -19.476 -8.263 -2.239 1.00 0.34 H new ATOM 0 HD2 HIS A 43 -17.364 -9.337 1.114 1.00 0.23 H new ATOM 0 HE1 HIS A 43 -20.224 -6.763 -0.432 1.00 0.40 H new ATOM 656 N GLY A 44 -15.228 -8.713 -4.146 1.00 0.44 N ATOM 657 CA GLY A 44 -15.240 -7.896 -5.392 1.00 0.46 C ATOM 658 C GLY A 44 -16.090 -6.633 -5.239 1.00 0.40 C ATOM 659 O GLY A 44 -16.565 -6.091 -6.219 1.00 0.44 O ATOM 0 H GLY A 44 -14.320 -9.101 -3.891 1.00 0.44 H new ATOM 0 HA2 GLY A 44 -14.219 -7.617 -5.653 1.00 0.46 H new ATOM 0 HA3 GLY A 44 -15.627 -8.496 -6.216 1.00 0.46 H new ATOM 663 N GLN A 45 -16.278 -6.176 -4.028 1.00 0.34 N ATOM 664 CA GLN A 45 -17.102 -4.946 -3.863 1.00 0.34 C ATOM 665 C GLN A 45 -16.708 -4.183 -2.602 1.00 0.28 C ATOM 666 O GLN A 45 -16.220 -4.761 -1.652 1.00 0.27 O ATOM 667 CB GLN A 45 -18.577 -5.357 -3.752 1.00 0.44 C ATOM 668 CG GLN A 45 -19.419 -4.555 -4.754 1.00 0.54 C ATOM 669 CD GLN A 45 -19.278 -5.177 -6.145 1.00 2.23 C ATOM 670 OE1 GLN A 45 -18.720 -4.587 -7.050 1.00 4.45 O ATOM 671 NE2 GLN A 45 -19.772 -6.365 -6.358 1.00 2.52 N ATOM 0 H GLN A 45 -15.909 -6.587 -3.171 1.00 0.34 H new ATOM 0 HA GLN A 45 -16.939 -4.298 -4.724 1.00 0.34 H new ATOM 0 HB2 GLN A 45 -18.682 -6.424 -3.947 1.00 0.44 H new ATOM 0 HB3 GLN A 45 -18.937 -5.182 -2.738 1.00 0.44 H new ATOM 0 HG2 GLN A 45 -20.465 -4.553 -4.448 1.00 0.54 H new ATOM 0 HG3 GLN A 45 -19.091 -3.516 -4.773 1.00 0.54 H new ATOM 0 HE21 GLN A 45 -20.241 -6.865 -5.603 1.00 2.52 H new ATOM 0 HE22 GLN A 45 -19.689 -6.794 -7.280 1.00 2.52 H new ATOM 680 N THR A 46 -16.936 -2.896 -2.618 1.00 0.30 N ATOM 681 CA THR A 46 -16.586 -2.078 -1.441 1.00 0.28 C ATOM 682 C THR A 46 -17.810 -1.799 -0.574 1.00 0.26 C ATOM 683 O THR A 46 -18.889 -2.296 -0.826 1.00 0.28 O ATOM 684 CB THR A 46 -16.084 -0.738 -1.939 1.00 0.29 C ATOM 685 OG1 THR A 46 -16.979 -0.355 -2.967 1.00 0.35 O ATOM 686 CG2 THR A 46 -14.733 -0.869 -2.627 1.00 0.32 C ATOM 0 H THR A 46 -17.349 -2.385 -3.398 1.00 0.30 H new ATOM 0 HA THR A 46 -15.842 -2.617 -0.855 1.00 0.28 H new ATOM 0 HB THR A 46 -16.009 -0.046 -1.100 1.00 0.29 H new ATOM 0 HG1 THR A 46 -16.706 0.513 -3.332 1.00 0.35 H new ATOM 0 HG21 THR A 46 -14.404 0.111 -2.971 1.00 0.32 H new ATOM 0 HG22 THR A 46 -14.004 -1.270 -1.923 1.00 0.32 H new ATOM 0 HG23 THR A 46 -14.823 -1.542 -3.480 1.00 0.32 H new ATOM 694 N GLY A 47 -17.602 -0.996 0.428 1.00 0.22 N ATOM 695 CA GLY A 47 -18.722 -0.642 1.346 1.00 0.20 C ATOM 696 C GLY A 47 -18.196 -0.405 2.758 1.00 0.13 C ATOM 697 O GLY A 47 -17.002 -0.370 2.979 1.00 0.18 O ATOM 0 H GLY A 47 -16.704 -0.567 0.653 1.00 0.22 H new ATOM 0 HA2 GLY A 47 -19.228 0.253 0.984 1.00 0.20 H new ATOM 0 HA3 GLY A 47 -19.460 -1.444 1.356 1.00 0.20 H new ATOM 701 N MET A 48 -19.102 -0.246 3.681 1.00 0.12 N ATOM 702 CA MET A 48 -18.688 -0.010 5.086 1.00 0.09 C ATOM 703 C MET A 48 -18.899 -1.261 5.916 1.00 0.06 C ATOM 704 O MET A 48 -19.673 -2.126 5.565 1.00 0.18 O ATOM 705 CB MET A 48 -19.550 1.116 5.658 1.00 0.24 C ATOM 706 CG MET A 48 -19.411 2.350 4.769 1.00 0.19 C ATOM 707 SD MET A 48 -20.028 3.919 5.426 1.00 0.18 S ATOM 708 CE MET A 48 -18.890 4.048 6.828 1.00 0.59 C ATOM 0 H MET A 48 -20.109 -0.270 3.521 1.00 0.12 H new ATOM 0 HA MET A 48 -17.631 0.257 5.113 1.00 0.09 H new ATOM 0 HB2 MET A 48 -20.593 0.803 5.708 1.00 0.24 H new ATOM 0 HB3 MET A 48 -19.238 1.349 6.676 1.00 0.24 H new ATOM 0 HG2 MET A 48 -18.355 2.476 4.530 1.00 0.19 H new ATOM 0 HG3 MET A 48 -19.929 2.150 3.831 1.00 0.19 H new ATOM 0 HE1 MET A 48 -18.802 5.091 7.131 1.00 0.59 H new ATOM 0 HE2 MET A 48 -19.272 3.459 7.662 1.00 0.59 H new ATOM 0 HE3 MET A 48 -17.910 3.671 6.537 1.00 0.59 H new ATOM 718 N PHE A 49 -18.192 -1.334 6.995 1.00 0.21 N ATOM 719 CA PHE A 49 -18.324 -2.511 7.871 1.00 0.22 C ATOM 720 C PHE A 49 -17.818 -2.127 9.265 1.00 0.15 C ATOM 721 O PHE A 49 -16.862 -1.385 9.372 1.00 0.10 O ATOM 722 CB PHE A 49 -17.445 -3.638 7.309 1.00 0.26 C ATOM 723 CG PHE A 49 -15.992 -3.176 7.299 1.00 0.24 C ATOM 724 CD1 PHE A 49 -15.591 -2.172 6.442 1.00 0.25 C ATOM 725 CD2 PHE A 49 -15.078 -3.683 8.206 1.00 0.24 C ATOM 726 CE1 PHE A 49 -14.312 -1.681 6.500 1.00 0.25 C ATOM 727 CE2 PHE A 49 -13.815 -3.177 8.261 1.00 0.23 C ATOM 728 CZ PHE A 49 -13.428 -2.187 7.413 1.00 0.24 C ATOM 0 H PHE A 49 -17.527 -0.627 7.308 1.00 0.21 H new ATOM 0 HA PHE A 49 -19.361 -2.841 7.924 1.00 0.22 H new ATOM 0 HB2 PHE A 49 -17.550 -4.536 7.917 1.00 0.26 H new ATOM 0 HB3 PHE A 49 -17.765 -3.897 6.300 1.00 0.26 H new ATOM 0 HD1 PHE A 49 -16.288 -1.771 5.722 1.00 0.25 H new ATOM 0 HD2 PHE A 49 -15.367 -4.482 8.872 1.00 0.24 H new ATOM 0 HE1 PHE A 49 -14.003 -0.896 5.826 1.00 0.25 H new ATOM 0 HE2 PHE A 49 -13.114 -3.566 8.985 1.00 0.23 H new ATOM 0 HZ PHE A 49 -12.421 -1.800 7.460 1.00 0.24 H new ATOM 738 N PRO A 50 -18.439 -2.611 10.314 1.00 0.18 N ATOM 739 CA PRO A 50 -17.981 -2.262 11.660 1.00 0.13 C ATOM 740 C PRO A 50 -16.501 -2.587 11.842 1.00 0.07 C ATOM 741 O PRO A 50 -16.062 -3.684 11.570 1.00 0.12 O ATOM 742 CB PRO A 50 -18.835 -3.117 12.604 1.00 0.20 C ATOM 743 CG PRO A 50 -19.925 -3.802 11.744 1.00 0.32 C ATOM 744 CD PRO A 50 -19.587 -3.541 10.273 1.00 0.28 C ATOM 0 HA PRO A 50 -18.087 -1.195 11.855 1.00 0.13 H new ATOM 0 HB2 PRO A 50 -18.220 -3.861 13.110 1.00 0.20 H new ATOM 0 HB3 PRO A 50 -19.289 -2.498 13.378 1.00 0.20 H new ATOM 0 HG2 PRO A 50 -19.955 -4.873 11.946 1.00 0.32 H new ATOM 0 HG3 PRO A 50 -20.910 -3.404 11.987 1.00 0.32 H new ATOM 0 HD2 PRO A 50 -19.330 -4.465 9.755 1.00 0.28 H new ATOM 0 HD3 PRO A 50 -20.433 -3.103 9.743 1.00 0.28 H new ATOM 752 N ARG A 51 -15.759 -1.614 12.272 1.00 0.15 N ATOM 753 CA ARG A 51 -14.308 -1.837 12.480 1.00 0.23 C ATOM 754 C ARG A 51 -14.103 -2.957 13.499 1.00 0.33 C ATOM 755 O ARG A 51 -13.246 -3.800 13.342 1.00 0.73 O ATOM 756 CB ARG A 51 -13.722 -0.503 13.011 1.00 0.34 C ATOM 757 CG ARG A 51 -12.878 -0.684 14.291 1.00 1.04 C ATOM 758 CD ARG A 51 -11.682 -1.606 14.030 1.00 1.42 C ATOM 759 NE ARG A 51 -10.439 -0.901 14.446 1.00 2.23 N ATOM 760 CZ ARG A 51 -9.927 -1.151 15.621 1.00 1.70 C ATOM 761 NH1 ARG A 51 -10.636 -0.891 16.682 1.00 1.16 N ATOM 762 NH2 ARG A 51 -8.724 -1.655 15.695 1.00 2.11 N ATOM 0 H ARG A 51 -16.093 -0.675 12.488 1.00 0.15 H new ATOM 0 HA ARG A 51 -13.812 -2.132 11.556 1.00 0.23 H new ATOM 0 HB2 ARG A 51 -13.104 -0.049 12.236 1.00 0.34 H new ATOM 0 HB3 ARG A 51 -14.538 0.191 13.215 1.00 0.34 H new ATOM 0 HG2 ARG A 51 -12.525 0.287 14.639 1.00 1.04 H new ATOM 0 HG3 ARG A 51 -13.498 -1.101 15.085 1.00 1.04 H new ATOM 0 HD2 ARG A 51 -11.793 -2.537 14.586 1.00 1.42 H new ATOM 0 HD3 ARG A 51 -11.632 -1.870 12.974 1.00 1.42 H new ATOM 0 HE ARG A 51 -9.992 -0.230 13.821 1.00 2.23 H new ATOM 0 HH11 ARG A 51 -11.573 -0.499 16.586 1.00 1.16 H new ATOM 0 HH12 ARG A 51 -10.254 -1.079 17.609 1.00 1.16 H new ATOM 0 HH21 ARG A 51 -8.198 -1.848 14.842 1.00 2.11 H new ATOM 0 HH22 ARG A 51 -8.310 -1.856 16.605 1.00 2.11 H new ATOM 776 N ASN A 52 -14.916 -2.957 14.520 1.00 0.17 N ATOM 777 CA ASN A 52 -14.783 -4.009 15.563 1.00 0.18 C ATOM 778 C ASN A 52 -15.143 -5.398 15.052 1.00 0.14 C ATOM 779 O ASN A 52 -15.109 -6.353 15.803 1.00 0.20 O ATOM 780 CB ASN A 52 -15.698 -3.651 16.741 1.00 0.20 C ATOM 781 CG ASN A 52 -15.060 -2.520 17.551 1.00 1.17 C ATOM 782 OD1 ASN A 52 -15.724 -1.604 17.993 1.00 1.69 O ATOM 783 ND2 ASN A 52 -13.773 -2.547 17.768 1.00 2.28 N ATOM 0 H ASN A 52 -15.661 -2.278 14.675 1.00 0.17 H new ATOM 0 HA ASN A 52 -13.737 -4.042 15.868 1.00 0.18 H new ATOM 0 HB2 ASN A 52 -16.678 -3.344 16.375 1.00 0.20 H new ATOM 0 HB3 ASN A 52 -15.854 -4.524 17.374 1.00 0.20 H new ATOM 0 HD21 ASN A 52 -13.331 -1.802 18.306 1.00 2.28 H new ATOM 0 HD22 ASN A 52 -13.210 -3.313 17.400 1.00 2.28 H new ATOM 790 N TYR A 53 -15.463 -5.491 13.795 1.00 0.07 N ATOM 791 CA TYR A 53 -15.822 -6.823 13.236 1.00 0.10 C ATOM 792 C TYR A 53 -14.630 -7.389 12.478 1.00 0.11 C ATOM 793 O TYR A 53 -14.743 -8.368 11.769 1.00 0.17 O ATOM 794 CB TYR A 53 -17.024 -6.689 12.291 1.00 0.12 C ATOM 795 CG TYR A 53 -18.265 -7.186 13.015 1.00 0.11 C ATOM 796 CD1 TYR A 53 -18.701 -6.559 14.159 1.00 0.06 C ATOM 797 CD2 TYR A 53 -18.961 -8.278 12.542 1.00 0.16 C ATOM 798 CE1 TYR A 53 -19.815 -7.015 14.825 1.00 0.07 C ATOM 799 CE2 TYR A 53 -20.071 -8.735 13.205 1.00 0.14 C ATOM 800 CZ TYR A 53 -20.511 -8.109 14.354 1.00 0.08 C ATOM 801 OH TYR A 53 -21.631 -8.562 15.019 1.00 0.08 O ATOM 0 H TYR A 53 -15.492 -4.713 13.136 1.00 0.07 H new ATOM 0 HA TYR A 53 -16.088 -7.496 14.051 1.00 0.10 H new ATOM 0 HB2 TYR A 53 -17.153 -5.650 11.988 1.00 0.12 H new ATOM 0 HB3 TYR A 53 -16.858 -7.268 11.383 1.00 0.12 H new ATOM 0 HD1 TYR A 53 -18.164 -5.702 14.538 1.00 0.06 H new ATOM 0 HD2 TYR A 53 -18.630 -8.777 11.643 1.00 0.16 H new ATOM 0 HE1 TYR A 53 -20.147 -6.513 15.722 1.00 0.07 H new ATOM 0 HE2 TYR A 53 -20.606 -9.593 12.825 1.00 0.14 H new ATOM 0 HH TYR A 53 -21.998 -9.340 14.549 1.00 0.08 H new ATOM 811 N VAL A 54 -13.507 -6.734 12.642 1.00 0.07 N ATOM 812 CA VAL A 54 -12.259 -7.188 11.960 1.00 0.06 C ATOM 813 C VAL A 54 -11.072 -7.002 12.897 1.00 0.08 C ATOM 814 O VAL A 54 -11.216 -6.457 13.973 1.00 0.13 O ATOM 815 CB VAL A 54 -11.980 -6.343 10.718 1.00 0.07 C ATOM 816 CG1 VAL A 54 -12.999 -6.663 9.614 1.00 0.07 C ATOM 817 CG2 VAL A 54 -12.020 -4.851 11.064 1.00 0.09 C ATOM 0 H VAL A 54 -13.402 -5.901 13.222 1.00 0.07 H new ATOM 0 HA VAL A 54 -12.393 -8.234 11.684 1.00 0.06 H new ATOM 0 HB VAL A 54 -10.982 -6.586 10.352 1.00 0.07 H new ATOM 0 HG11 VAL A 54 -12.787 -6.053 8.736 1.00 0.07 H new ATOM 0 HG12 VAL A 54 -12.929 -7.718 9.349 1.00 0.07 H new ATOM 0 HG13 VAL A 54 -14.005 -6.445 9.973 1.00 0.07 H new ATOM 0 HG21 VAL A 54 -11.819 -4.264 10.168 1.00 0.09 H new ATOM 0 HG22 VAL A 54 -13.005 -4.594 11.453 1.00 0.09 H new ATOM 0 HG23 VAL A 54 -11.264 -4.632 11.818 1.00 0.09 H new ATOM 827 N THR A 55 -9.926 -7.449 12.475 1.00 0.09 N ATOM 828 CA THR A 55 -8.729 -7.294 13.333 1.00 0.13 C ATOM 829 C THR A 55 -7.484 -7.096 12.442 1.00 0.26 C ATOM 830 O THR A 55 -7.260 -7.884 11.545 1.00 0.30 O ATOM 831 CB THR A 55 -8.579 -8.578 14.138 1.00 0.03 C ATOM 832 OG1 THR A 55 -7.185 -8.791 14.273 1.00 0.13 O ATOM 833 CG2 THR A 55 -9.081 -9.756 13.314 1.00 0.06 C ATOM 0 H THR A 55 -9.769 -7.911 11.580 1.00 0.09 H new ATOM 0 HA THR A 55 -8.831 -6.433 13.993 1.00 0.13 H new ATOM 0 HB THR A 55 -9.118 -8.500 15.082 1.00 0.03 H new ATOM 0 HG1 THR A 55 -7.028 -9.610 14.788 1.00 0.13 H new ATOM 0 HG21 THR A 55 -8.974 -10.675 13.890 1.00 0.06 H new ATOM 0 HG22 THR A 55 -10.131 -9.604 13.065 1.00 0.06 H new ATOM 0 HG23 THR A 55 -8.498 -9.833 12.396 1.00 0.06 H new