USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=11 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 42 CYS SG : rot -101:sc= -1.12! USER MOD Set 1.2: A 43 HIS : no HE2:sc= -7.08! C(o=-8.2!,f=-12!) USER MOD Set 1.3: A 45 GLN : amide:sc= 0 K(o=-8.2,f=-10) USER MOD Set 2.1: A 4 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 28 HIS :FLIP no HE2:sc= -2.17! C(o=-4.4!,f=-2.2!) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.298 F(o=-1.3,f=-0.3) USER MOD Single : A 30 MET CE :methyl -161:sc= 0 (180deg=-0.212) USER MOD Single : A 32 ASN : amide:sc= -1.74! C(o=-1.7!,f=-2.6!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN :FLIP amide:sc= -1.36 F(o=-3.2!,f=-1.4) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0734 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=-0.14) 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 -4.977 -4.190 5.665 1.00 0.10 N ATOM 36 CA TYR A 4 -5.840 -5.400 5.712 1.00 0.08 C ATOM 37 C TYR A 4 -6.094 -5.903 7.130 1.00 0.09 C ATOM 38 O TYR A 4 -5.278 -5.763 8.018 1.00 0.18 O ATOM 39 CB TYR A 4 -5.153 -6.516 4.931 1.00 0.13 C ATOM 40 CG TYR A 4 -4.796 -6.028 3.527 1.00 0.62 C ATOM 41 CD1 TYR A 4 -5.688 -6.186 2.484 1.00 1.08 C ATOM 42 CD2 TYR A 4 -3.571 -5.443 3.277 1.00 1.14 C ATOM 43 CE1 TYR A 4 -5.362 -5.767 1.211 1.00 1.69 C ATOM 44 CE2 TYR A 4 -3.242 -5.025 2.003 1.00 1.73 C ATOM 45 CZ TYR A 4 -4.135 -5.183 0.960 1.00 1.95 C ATOM 46 OH TYR A 4 -3.810 -4.757 -0.311 1.00 2.61 O ATOM 0 HA TYR A 4 -6.803 -5.124 5.282 1.00 0.08 H new ATOM 0 HB2 TYR A 4 -4.252 -6.836 5.454 1.00 0.13 H new ATOM 0 HB3 TYR A 4 -5.809 -7.384 4.867 1.00 0.13 H new ATOM 0 HD1 TYR A 4 -6.650 -6.642 2.667 1.00 1.08 H new ATOM 0 HD2 TYR A 4 -2.865 -5.311 4.084 1.00 1.14 H new ATOM 0 HE1 TYR A 4 -6.070 -5.896 0.406 1.00 1.69 H new ATOM 0 HE2 TYR A 4 -2.279 -4.571 1.820 1.00 1.73 H new ATOM 0 HH TYR A 4 -2.910 -4.370 -0.306 1.00 2.61 H new ATOM 56 N VAL A 5 -7.249 -6.485 7.285 1.00 0.13 N ATOM 57 CA VAL A 5 -7.668 -7.042 8.597 1.00 0.14 C ATOM 58 C VAL A 5 -8.135 -8.473 8.393 1.00 0.14 C ATOM 59 O VAL A 5 -7.883 -9.057 7.362 1.00 0.10 O ATOM 60 CB VAL A 5 -8.855 -6.249 9.107 1.00 0.15 C ATOM 61 CG1 VAL A 5 -8.511 -4.755 9.141 1.00 0.16 C ATOM 62 CG2 VAL A 5 -10.026 -6.467 8.161 1.00 0.14 C ATOM 0 H VAL A 5 -7.935 -6.600 6.539 1.00 0.13 H new ATOM 0 HA VAL A 5 -6.835 -6.997 9.299 1.00 0.14 H new ATOM 0 HB VAL A 5 -9.110 -6.580 10.114 1.00 0.15 H new ATOM 0 HG11 VAL A 5 -9.369 -4.192 9.509 1.00 0.16 H new ATOM 0 HG12 VAL A 5 -7.660 -4.593 9.803 1.00 0.16 H new ATOM 0 HG13 VAL A 5 -8.259 -4.417 8.136 1.00 0.16 H new ATOM 0 HG21 VAL A 5 -10.889 -5.903 8.514 1.00 0.14 H new ATOM 0 HG22 VAL A 5 -9.754 -6.127 7.162 1.00 0.14 H new ATOM 0 HG23 VAL A 5 -10.275 -7.528 8.128 1.00 0.14 H new ATOM 72 N GLN A 6 -8.772 -9.018 9.387 1.00 0.17 N ATOM 73 CA GLN A 6 -9.277 -10.416 9.273 1.00 0.17 C ATOM 74 C GLN A 6 -10.608 -10.487 9.979 1.00 0.19 C ATOM 75 O GLN A 6 -10.677 -10.629 11.177 1.00 0.23 O ATOM 76 CB GLN A 6 -8.346 -11.428 9.931 1.00 0.19 C ATOM 77 CG GLN A 6 -6.883 -11.129 9.608 1.00 0.22 C ATOM 78 CD GLN A 6 -6.113 -12.450 9.623 1.00 0.21 C ATOM 79 OE1 GLN A 6 -6.556 -13.443 8.894 1.00 0.32 O flip ATOM 80 NE2 GLN A 6 -5.113 -12.596 10.296 1.00 0.16 N flip ATOM 0 H GLN A 6 -8.967 -8.557 10.276 1.00 0.17 H new ATOM 0 HA GLN A 6 -9.350 -10.662 8.214 1.00 0.17 H new ATOM 0 HB2 GLN A 6 -8.493 -11.412 11.011 1.00 0.19 H new ATOM 0 HB3 GLN A 6 -8.598 -12.432 9.590 1.00 0.19 H new ATOM 0 HG2 GLN A 6 -6.799 -10.651 8.632 1.00 0.22 H new ATOM 0 HG3 GLN A 6 -6.466 -10.437 10.339 1.00 0.22 H new ATOM 0 HE21 GLN A 6 -4.764 -11.825 10.865 1.00 0.16 H new ATOM 0 HE22 GLN A 6 -4.622 -13.490 10.292 1.00 0.16 H new ATOM 89 N ALA A 7 -11.629 -10.391 9.203 1.00 0.18 N ATOM 90 CA ALA A 7 -13.005 -10.437 9.749 1.00 0.20 C ATOM 91 C ALA A 7 -13.118 -11.176 11.096 1.00 0.26 C ATOM 92 O ALA A 7 -12.968 -12.379 11.167 1.00 0.27 O ATOM 93 CB ALA A 7 -13.869 -11.138 8.714 1.00 0.20 C ATOM 0 H ALA A 7 -11.574 -10.280 8.191 1.00 0.18 H new ATOM 0 HA ALA A 7 -13.328 -9.415 9.946 1.00 0.20 H new ATOM 0 HB1 ALA A 7 -14.896 -11.195 9.075 1.00 0.20 H new ATOM 0 HB2 ALA A 7 -13.844 -10.578 7.779 1.00 0.20 H new ATOM 0 HB3 ALA A 7 -13.488 -12.145 8.544 1.00 0.20 H new ATOM 99 N LEU A 8 -13.395 -10.421 12.136 1.00 0.31 N ATOM 100 CA LEU A 8 -13.531 -11.019 13.493 1.00 0.38 C ATOM 101 C LEU A 8 -14.592 -12.105 13.468 1.00 0.26 C ATOM 102 O LEU A 8 -14.384 -13.198 13.953 1.00 0.16 O ATOM 103 CB LEU A 8 -13.972 -9.908 14.456 1.00 0.60 C ATOM 104 CG LEU A 8 -13.611 -10.310 15.888 1.00 1.00 C ATOM 105 CD1 LEU A 8 -12.210 -9.786 16.217 1.00 0.90 C ATOM 106 CD2 LEU A 8 -14.622 -9.690 16.856 1.00 1.75 C ATOM 0 H LEU A 8 -13.532 -9.411 12.096 1.00 0.31 H new ATOM 0 HA LEU A 8 -12.583 -11.453 13.811 1.00 0.38 H new ATOM 0 HB2 LEU A 8 -13.484 -8.969 14.195 1.00 0.60 H new ATOM 0 HB3 LEU A 8 -15.046 -9.743 14.372 1.00 0.60 H new ATOM 0 HG LEU A 8 -13.631 -11.396 15.983 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -11.946 -10.069 17.236 1.00 0.90 H new ATOM 0 HD12 LEU A 8 -11.488 -10.216 15.522 1.00 0.90 H new ATOM 0 HD13 LEU A 8 -12.197 -8.700 16.127 1.00 0.90 H new ATOM 0 HD21 LEU A 8 -14.369 -9.974 17.878 1.00 1.75 H new ATOM 0 HD22 LEU A 8 -14.595 -8.604 16.764 1.00 1.75 H new ATOM 0 HD23 LEU A 8 -15.623 -10.050 16.617 1.00 1.75 H new ATOM 118 N PHE A 9 -15.726 -11.755 12.927 1.00 0.37 N ATOM 119 CA PHE A 9 -16.834 -12.732 12.839 1.00 0.46 C ATOM 120 C PHE A 9 -17.561 -12.511 11.543 1.00 0.39 C ATOM 121 O PHE A 9 -17.167 -11.713 10.713 1.00 0.40 O ATOM 122 CB PHE A 9 -17.828 -12.532 13.986 1.00 0.69 C ATOM 123 CG PHE A 9 -17.694 -13.694 14.972 1.00 0.92 C ATOM 124 CD1 PHE A 9 -18.380 -14.877 14.762 1.00 1.12 C ATOM 125 CD2 PHE A 9 -16.870 -13.583 16.077 1.00 0.99 C ATOM 126 CE1 PHE A 9 -18.242 -15.930 15.645 1.00 1.43 C ATOM 127 CE2 PHE A 9 -16.733 -14.636 16.957 1.00 1.30 C ATOM 128 CZ PHE A 9 -17.419 -15.810 16.742 1.00 1.53 C ATOM 0 H PHE A 9 -15.928 -10.832 12.543 1.00 0.37 H new ATOM 0 HA PHE A 9 -16.421 -13.739 12.897 1.00 0.46 H new ATOM 0 HB2 PHE A 9 -17.634 -11.586 14.491 1.00 0.69 H new ATOM 0 HB3 PHE A 9 -18.845 -12.483 13.598 1.00 0.69 H new ATOM 0 HD1 PHE A 9 -19.027 -14.978 13.903 1.00 1.12 H new ATOM 0 HD2 PHE A 9 -16.330 -12.665 16.252 1.00 0.99 H new ATOM 0 HE1 PHE A 9 -18.781 -16.850 15.474 1.00 1.43 H new ATOM 0 HE2 PHE A 9 -16.086 -14.539 17.817 1.00 1.30 H new ATOM 0 HZ PHE A 9 -17.312 -16.634 17.432 1.00 1.53 H new ATOM 138 N ASP A 10 -18.603 -13.222 11.406 1.00 0.43 N ATOM 139 CA ASP A 10 -19.411 -13.110 10.190 1.00 0.39 C ATOM 140 C ASP A 10 -20.244 -11.839 10.220 1.00 0.35 C ATOM 141 O ASP A 10 -20.974 -11.597 11.159 1.00 0.43 O ATOM 142 CB ASP A 10 -20.332 -14.318 10.155 1.00 0.40 C ATOM 143 CG ASP A 10 -19.795 -15.387 11.113 1.00 0.45 C ATOM 144 OD1 ASP A 10 -18.654 -15.767 10.915 1.00 0.34 O ATOM 145 OD2 ASP A 10 -20.559 -15.760 11.989 1.00 0.64 O ATOM 0 H ASP A 10 -18.944 -13.893 12.094 1.00 0.43 H new ATOM 0 HA ASP A 10 -18.770 -13.072 9.309 1.00 0.39 H new ATOM 0 HB2 ASP A 10 -21.343 -14.029 10.443 1.00 0.40 H new ATOM 0 HB3 ASP A 10 -20.391 -14.716 9.142 1.00 0.40 H new ATOM 150 N PHE A 11 -20.120 -11.057 9.180 1.00 0.26 N ATOM 151 CA PHE A 11 -20.897 -9.788 9.122 1.00 0.23 C ATOM 152 C PHE A 11 -21.964 -9.827 8.045 1.00 0.25 C ATOM 153 O PHE A 11 -21.667 -9.665 6.878 1.00 0.26 O ATOM 154 CB PHE A 11 -19.953 -8.632 8.773 1.00 0.23 C ATOM 155 CG PHE A 11 -20.785 -7.348 8.740 1.00 0.21 C ATOM 156 CD1 PHE A 11 -21.434 -6.915 9.878 1.00 0.29 C ATOM 157 CD2 PHE A 11 -20.939 -6.632 7.567 1.00 0.12 C ATOM 158 CE1 PHE A 11 -22.226 -5.792 9.848 1.00 0.28 C ATOM 159 CE2 PHE A 11 -21.734 -5.504 7.538 1.00 0.11 C ATOM 160 CZ PHE A 11 -22.375 -5.084 8.678 1.00 0.19 C ATOM 0 H PHE A 11 -19.520 -11.241 8.376 1.00 0.26 H new ATOM 0 HA PHE A 11 -21.367 -9.654 10.096 1.00 0.23 H new ATOM 0 HB2 PHE A 11 -19.156 -8.553 9.512 1.00 0.23 H new ATOM 0 HB3 PHE A 11 -19.477 -8.805 7.808 1.00 0.23 H new ATOM 0 HD1 PHE A 11 -21.319 -7.464 10.801 1.00 0.29 H new ATOM 0 HD2 PHE A 11 -20.435 -6.957 6.669 1.00 0.12 H new ATOM 0 HE1 PHE A 11 -22.732 -5.465 10.744 1.00 0.28 H new ATOM 0 HE2 PHE A 11 -21.852 -4.951 6.618 1.00 0.11 H new ATOM 0 HZ PHE A 11 -22.995 -4.200 8.656 1.00 0.19 H new ATOM 170 N ASP A 12 -23.191 -10.030 8.439 1.00 0.29 N ATOM 171 CA ASP A 12 -24.239 -10.065 7.400 1.00 0.30 C ATOM 172 C ASP A 12 -24.709 -8.640 7.118 1.00 0.32 C ATOM 173 O ASP A 12 -25.077 -7.933 8.036 1.00 0.41 O ATOM 174 CB ASP A 12 -25.474 -10.826 7.870 1.00 0.31 C ATOM 175 CG ASP A 12 -25.559 -10.798 9.398 1.00 2.23 C ATOM 176 OD1 ASP A 12 -26.091 -9.816 9.893 1.00 3.80 O ATOM 177 OD2 ASP A 12 -25.089 -11.758 9.985 1.00 2.68 O ATOM 0 H ASP A 12 -23.500 -10.168 9.401 1.00 0.29 H new ATOM 0 HA ASP A 12 -23.807 -10.550 6.524 1.00 0.30 H new ATOM 0 HB2 ASP A 12 -26.371 -10.380 7.440 1.00 0.31 H new ATOM 0 HB3 ASP A 12 -25.431 -11.857 7.519 1.00 0.31 H new ATOM 247 N GLU A 18 -23.895 -1.358 1.977 1.00 0.70 N ATOM 248 CA GLU A 18 -22.628 -1.576 2.730 1.00 0.60 C ATOM 249 C GLU A 18 -22.002 -2.942 2.409 1.00 0.45 C ATOM 250 O GLU A 18 -22.451 -3.653 1.533 1.00 0.60 O ATOM 251 CB GLU A 18 -22.891 -1.352 4.230 1.00 1.00 C ATOM 252 CG GLU A 18 -22.903 -2.668 4.981 1.00 0.52 C ATOM 253 CD GLU A 18 -23.519 -2.468 6.367 1.00 0.53 C ATOM 254 OE1 GLU A 18 -23.030 -1.587 7.054 1.00 0.46 O ATOM 255 OE2 GLU A 18 -24.445 -3.206 6.659 1.00 0.75 O ATOM 0 HA GLU A 18 -21.880 -0.849 2.413 1.00 0.60 H new ATOM 0 HB2 GLU A 18 -22.122 -0.700 4.644 1.00 1.00 H new ATOM 0 HB3 GLU A 18 -23.846 -0.844 4.364 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -23.474 -3.410 4.423 1.00 0.52 H new ATOM 0 HG3 GLU A 18 -21.887 -3.052 5.076 1.00 0.52 H new ATOM 262 N LEU A 19 -20.985 -3.262 3.139 1.00 0.20 N ATOM 263 CA LEU A 19 -20.254 -4.541 2.955 1.00 0.09 C ATOM 264 C LEU A 19 -20.874 -5.775 3.627 1.00 0.13 C ATOM 265 O LEU A 19 -21.779 -5.685 4.429 1.00 0.16 O ATOM 266 CB LEU A 19 -18.881 -4.293 3.580 1.00 0.03 C ATOM 267 CG LEU A 19 -17.813 -4.935 2.719 1.00 0.08 C ATOM 268 CD1 LEU A 19 -17.512 -4.042 1.517 1.00 0.12 C ATOM 269 CD2 LEU A 19 -16.541 -5.115 3.551 1.00 0.14 C ATOM 0 H LEU A 19 -20.614 -2.671 3.883 1.00 0.20 H new ATOM 0 HA LEU A 19 -20.256 -4.782 1.892 1.00 0.09 H new ATOM 0 HB2 LEU A 19 -18.697 -3.222 3.668 1.00 0.03 H new ATOM 0 HB3 LEU A 19 -18.848 -4.706 4.588 1.00 0.03 H new ATOM 0 HG LEU A 19 -18.164 -5.904 2.365 1.00 0.08 H new ATOM 0 HD11 LEU A 19 -16.743 -4.508 0.901 1.00 0.12 H new ATOM 0 HD12 LEU A 19 -18.419 -3.909 0.927 1.00 0.12 H new ATOM 0 HD13 LEU A 19 -17.159 -3.071 1.864 1.00 0.12 H new ATOM 0 HD21 LEU A 19 -15.767 -5.577 2.938 1.00 0.14 H new ATOM 0 HD22 LEU A 19 -16.194 -4.143 3.901 1.00 0.14 H new ATOM 0 HD23 LEU A 19 -16.754 -5.754 4.408 1.00 0.14 H new ATOM 281 N GLY A 20 -20.341 -6.918 3.238 1.00 0.12 N ATOM 282 CA GLY A 20 -20.803 -8.234 3.780 1.00 0.09 C ATOM 283 C GLY A 20 -19.690 -9.281 3.620 1.00 0.09 C ATOM 284 O GLY A 20 -19.240 -9.521 2.520 1.00 0.12 O ATOM 0 H GLY A 20 -19.589 -6.988 2.552 1.00 0.12 H new ATOM 0 HA2 GLY A 20 -21.070 -8.131 4.832 1.00 0.09 H new ATOM 0 HA3 GLY A 20 -21.700 -8.560 3.254 1.00 0.09 H new ATOM 288 N PHE A 21 -19.272 -9.898 4.700 1.00 0.07 N ATOM 289 CA PHE A 21 -18.191 -10.916 4.561 1.00 0.07 C ATOM 290 C PHE A 21 -18.308 -12.031 5.593 1.00 0.06 C ATOM 291 O PHE A 21 -19.249 -12.076 6.363 1.00 0.06 O ATOM 292 CB PHE A 21 -16.844 -10.231 4.748 1.00 0.09 C ATOM 293 CG PHE A 21 -16.944 -9.224 5.881 1.00 0.13 C ATOM 294 CD1 PHE A 21 -17.466 -7.982 5.638 1.00 0.10 C ATOM 295 CD2 PHE A 21 -16.442 -9.519 7.132 1.00 0.20 C ATOM 296 CE1 PHE A 21 -17.483 -7.028 6.630 1.00 0.12 C ATOM 297 CE2 PHE A 21 -16.445 -8.563 8.135 1.00 0.22 C ATOM 298 CZ PHE A 21 -16.973 -7.317 7.880 1.00 0.16 C ATOM 0 H PHE A 21 -19.623 -9.745 5.645 1.00 0.07 H new ATOM 0 HA PHE A 21 -18.283 -11.361 3.570 1.00 0.07 H new ATOM 0 HB2 PHE A 21 -16.075 -10.971 4.971 1.00 0.09 H new ATOM 0 HB3 PHE A 21 -16.547 -9.730 3.827 1.00 0.09 H new ATOM 0 HD1 PHE A 21 -17.867 -7.749 4.662 1.00 0.10 H new ATOM 0 HD2 PHE A 21 -16.044 -10.503 7.331 1.00 0.20 H new ATOM 0 HE1 PHE A 21 -17.896 -6.051 6.430 1.00 0.12 H new ATOM 0 HE2 PHE A 21 -16.037 -8.793 9.108 1.00 0.22 H new ATOM 0 HZ PHE A 21 -16.988 -6.567 8.657 1.00 0.16 H new ATOM 308 N ARG A 22 -17.336 -12.913 5.582 1.00 0.16 N ATOM 309 CA ARG A 22 -17.347 -14.047 6.546 1.00 0.21 C ATOM 310 C ARG A 22 -15.996 -14.215 7.237 1.00 0.16 C ATOM 311 O ARG A 22 -14.976 -14.226 6.581 1.00 0.16 O ATOM 312 CB ARG A 22 -17.627 -15.344 5.771 1.00 0.27 C ATOM 313 CG ARG A 22 -19.028 -15.304 5.154 1.00 0.87 C ATOM 314 CD ARG A 22 -19.994 -16.072 6.056 1.00 1.18 C ATOM 315 NE ARG A 22 -21.370 -15.958 5.499 1.00 2.58 N ATOM 316 CZ ARG A 22 -22.360 -16.547 6.112 1.00 2.03 C ATOM 317 NH1 ARG A 22 -22.468 -16.413 7.406 1.00 1.55 N ATOM 318 NH2 ARG A 22 -23.199 -17.260 5.412 1.00 2.96 N ATOM 0 H ARG A 22 -16.539 -12.892 4.946 1.00 0.16 H new ATOM 0 HA ARG A 22 -18.109 -13.841 7.297 1.00 0.21 H new ATOM 0 HB2 ARG A 22 -16.881 -15.475 4.987 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -17.541 -16.201 6.440 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -19.360 -14.272 5.041 1.00 0.87 H new ATOM 0 HG3 ARG A 22 -19.013 -15.745 4.157 1.00 0.87 H new ATOM 0 HD2 ARG A 22 -19.699 -17.119 6.119 1.00 1.18 H new ATOM 0 HD3 ARG A 22 -19.963 -15.671 7.069 1.00 1.18 H new ATOM 0 HE ARG A 22 -21.537 -15.424 4.646 1.00 2.58 H new ATOM 0 HH11 ARG A 22 -21.785 -15.856 7.920 1.00 1.55 H new ATOM 0 HH12 ARG A 22 -23.235 -16.866 7.903 1.00 1.55 H new ATOM 0 HH21 ARG A 22 -23.075 -17.349 4.404 1.00 2.96 H new ATOM 0 HH22 ARG A 22 -23.979 -17.728 5.873 1.00 2.96 H new ATOM 332 N ARG A 23 -16.032 -14.303 8.552 1.00 0.18 N ATOM 333 CA ARG A 23 -14.807 -14.475 9.349 1.00 0.17 C ATOM 334 C ARG A 23 -13.634 -15.005 8.540 1.00 0.11 C ATOM 335 O ARG A 23 -13.771 -15.899 7.728 1.00 0.12 O ATOM 336 CB ARG A 23 -15.158 -15.535 10.402 1.00 0.21 C ATOM 337 CG ARG A 23 -14.535 -15.195 11.741 1.00 0.21 C ATOM 338 CD ARG A 23 -13.145 -15.828 11.822 1.00 2.18 C ATOM 339 NE ARG A 23 -12.442 -15.319 13.032 1.00 1.94 N ATOM 340 CZ ARG A 23 -11.137 -15.281 13.043 1.00 2.76 C ATOM 341 NH1 ARG A 23 -10.472 -16.404 13.062 1.00 3.62 N ATOM 342 NH2 ARG A 23 -10.540 -14.121 13.039 1.00 3.03 N ATOM 0 H ARG A 23 -16.890 -14.260 9.102 1.00 0.18 H new ATOM 0 HA ARG A 23 -14.504 -13.510 9.755 1.00 0.17 H new ATOM 0 HB2 ARG A 23 -16.241 -15.604 10.507 1.00 0.21 H new ATOM 0 HB3 ARG A 23 -14.807 -16.512 10.071 1.00 0.21 H new ATOM 0 HG2 ARG A 23 -14.463 -14.114 11.858 1.00 0.21 H new ATOM 0 HG3 ARG A 23 -15.163 -15.563 12.552 1.00 0.21 H new ATOM 0 HD2 ARG A 23 -13.229 -16.914 11.866 1.00 2.18 H new ATOM 0 HD3 ARG A 23 -12.571 -15.589 10.927 1.00 2.18 H new ATOM 0 HE ARG A 23 -12.974 -15.004 13.843 1.00 1.94 H new ATOM 0 HH11 ARG A 23 -10.972 -17.293 13.068 1.00 3.62 H new ATOM 0 HH12 ARG A 23 -9.452 -16.393 13.071 1.00 3.62 H new ATOM 0 HH21 ARG A 23 -11.092 -13.263 13.027 1.00 3.03 H new ATOM 0 HH22 ARG A 23 -9.521 -14.072 13.047 1.00 3.03 H new ATOM 356 N GLY A 24 -12.510 -14.437 8.800 1.00 0.10 N ATOM 357 CA GLY A 24 -11.281 -14.865 8.074 1.00 0.06 C ATOM 358 C GLY A 24 -11.162 -14.086 6.772 1.00 0.03 C ATOM 359 O GLY A 24 -10.106 -14.024 6.175 1.00 0.05 O ATOM 0 H GLY A 24 -12.376 -13.692 9.483 1.00 0.10 H new ATOM 0 HA2 GLY A 24 -10.401 -14.693 8.694 1.00 0.06 H new ATOM 0 HA3 GLY A 24 -11.322 -15.935 7.868 1.00 0.06 H new ATOM 363 N ASP A 25 -12.252 -13.506 6.358 1.00 0.09 N ATOM 364 CA ASP A 25 -12.203 -12.732 5.104 1.00 0.15 C ATOM 365 C ASP A 25 -11.461 -11.446 5.396 1.00 0.07 C ATOM 366 O ASP A 25 -11.869 -10.673 6.239 1.00 0.10 O ATOM 367 CB ASP A 25 -13.634 -12.413 4.660 1.00 0.30 C ATOM 368 CG ASP A 25 -14.203 -13.600 3.879 1.00 0.34 C ATOM 369 OD1 ASP A 25 -14.134 -14.690 4.424 1.00 0.33 O ATOM 370 OD2 ASP A 25 -14.677 -13.351 2.782 1.00 0.52 O ATOM 0 H ASP A 25 -13.156 -13.536 6.829 1.00 0.09 H new ATOM 0 HA ASP A 25 -11.703 -13.291 4.313 1.00 0.15 H new ATOM 0 HB2 ASP A 25 -14.258 -12.203 5.529 1.00 0.30 H new ATOM 0 HB3 ASP A 25 -13.642 -11.518 4.038 1.00 0.30 H new ATOM 375 N PHE A 26 -10.383 -11.230 4.711 1.00 0.08 N ATOM 376 CA PHE A 26 -9.624 -10.003 4.962 1.00 0.11 C ATOM 377 C PHE A 26 -10.289 -8.761 4.393 1.00 0.14 C ATOM 378 O PHE A 26 -10.397 -8.611 3.191 1.00 0.19 O ATOM 379 CB PHE A 26 -8.270 -10.148 4.276 1.00 0.21 C ATOM 380 CG PHE A 26 -7.554 -11.423 4.737 1.00 0.46 C ATOM 381 CD1 PHE A 26 -7.847 -12.645 4.158 1.00 0.57 C ATOM 382 CD2 PHE A 26 -6.576 -11.358 5.712 1.00 0.76 C ATOM 383 CE1 PHE A 26 -7.171 -13.783 4.551 1.00 0.90 C ATOM 384 CE2 PHE A 26 -5.898 -12.497 6.102 1.00 1.04 C ATOM 385 CZ PHE A 26 -6.197 -13.709 5.521 1.00 1.10 C ATOM 0 H PHE A 26 -10.003 -11.849 3.995 1.00 0.08 H new ATOM 0 HA PHE A 26 -9.550 -9.878 6.042 1.00 0.11 H new ATOM 0 HB2 PHE A 26 -8.407 -10.174 3.195 1.00 0.21 H new ATOM 0 HB3 PHE A 26 -7.651 -9.279 4.498 1.00 0.21 H new ATOM 0 HD1 PHE A 26 -8.608 -12.709 3.395 1.00 0.57 H new ATOM 0 HD2 PHE A 26 -6.340 -10.410 6.172 1.00 0.76 H new ATOM 0 HE1 PHE A 26 -7.407 -14.734 4.096 1.00 0.90 H new ATOM 0 HE2 PHE A 26 -5.134 -12.437 6.863 1.00 1.04 H new ATOM 0 HZ PHE A 26 -5.668 -14.600 5.826 1.00 1.10 H new ATOM 395 N ILE A 27 -10.734 -7.886 5.257 1.00 0.13 N ATOM 396 CA ILE A 27 -11.374 -6.668 4.748 1.00 0.15 C ATOM 397 C ILE A 27 -10.250 -5.765 4.244 1.00 0.15 C ATOM 398 O ILE A 27 -9.187 -5.742 4.839 1.00 0.23 O ATOM 399 CB ILE A 27 -12.155 -5.950 5.906 1.00 0.16 C ATOM 400 CG1 ILE A 27 -13.580 -5.754 5.506 1.00 0.13 C ATOM 401 CG2 ILE A 27 -11.562 -4.550 6.172 1.00 0.20 C ATOM 402 CD1 ILE A 27 -14.279 -7.096 5.706 1.00 0.12 C ATOM 0 H ILE A 27 -10.678 -7.971 6.272 1.00 0.13 H new ATOM 0 HA ILE A 27 -12.084 -6.898 3.954 1.00 0.15 H new ATOM 0 HB ILE A 27 -12.077 -6.572 6.798 1.00 0.16 H new ATOM 0 HG12 ILE A 27 -14.049 -4.979 6.112 1.00 0.13 H new ATOM 0 HG13 ILE A 27 -13.650 -5.432 4.467 1.00 0.13 H new ATOM 0 HG21 ILE A 27 -12.116 -4.067 6.977 1.00 0.20 H new ATOM 0 HG22 ILE A 27 -10.515 -4.647 6.459 1.00 0.20 H new ATOM 0 HG23 ILE A 27 -11.636 -3.946 5.268 1.00 0.20 H new ATOM 0 HD11 ILE A 27 -15.329 -7.005 5.426 1.00 0.12 H new ATOM 0 HD12 ILE A 27 -13.801 -7.852 5.082 1.00 0.12 H new ATOM 0 HD13 ILE A 27 -14.207 -7.391 6.753 1.00 0.12 H new ATOM 414 N HIS A 28 -10.461 -5.075 3.158 1.00 0.03 N ATOM 415 CA HIS A 28 -9.374 -4.190 2.660 1.00 0.04 C ATOM 416 C HIS A 28 -9.688 -2.776 3.074 1.00 0.02 C ATOM 417 O HIS A 28 -10.407 -2.068 2.410 1.00 0.11 O ATOM 418 CB HIS A 28 -9.266 -4.248 1.139 1.00 0.08 C ATOM 419 CG HIS A 28 -8.024 -3.455 0.710 1.00 0.09 C ATOM 420 ND1 HIS A 28 -6.800 -3.286 1.348 1.00 0.17 N flip ATOM 421 CD2 HIS A 28 -7.931 -2.763 -0.349 1.00 0.21 C flip ATOM 422 CE1 HIS A 28 -6.020 -2.478 0.618 1.00 0.11 C flip ATOM 423 NE2 HIS A 28 -6.785 -2.192 -0.419 1.00 0.17 N flip ATOM 0 H HIS A 28 -11.318 -5.084 2.605 1.00 0.03 H new ATOM 0 HA HIS A 28 -8.426 -4.524 3.083 1.00 0.04 H new ATOM 0 HB2 HIS A 28 -9.190 -5.282 0.804 1.00 0.08 H new ATOM 0 HB3 HIS A 28 -10.161 -3.829 0.679 1.00 0.08 H new ATOM 0 HD1 HIS A 28 -6.536 -3.712 2.236 1.00 0.17 H new ATOM 0 HD2 HIS A 28 -8.711 -2.668 -1.090 1.00 0.21 H new ATOM 0 HE1 HIS A 28 -5.014 -2.143 0.826 1.00 0.11 H new ATOM 431 N VAL A 29 -9.113 -2.399 4.162 1.00 0.07 N ATOM 432 CA VAL A 29 -9.343 -1.031 4.686 1.00 0.05 C ATOM 433 C VAL A 29 -8.885 0.019 3.692 1.00 0.02 C ATOM 434 O VAL A 29 -7.729 0.383 3.626 1.00 0.18 O ATOM 435 CB VAL A 29 -8.581 -0.864 6.009 1.00 0.09 C ATOM 436 CG1 VAL A 29 -9.105 0.385 6.713 1.00 0.12 C ATOM 437 CG2 VAL A 29 -8.826 -2.081 6.926 1.00 0.10 C ATOM 0 H VAL A 29 -8.487 -2.979 4.721 1.00 0.07 H new ATOM 0 HA VAL A 29 -10.412 -0.895 4.851 1.00 0.05 H new ATOM 0 HB VAL A 29 -7.514 -0.780 5.802 1.00 0.09 H new ATOM 0 HG11 VAL A 29 -8.575 0.521 7.656 1.00 0.12 H new ATOM 0 HG12 VAL A 29 -8.943 1.256 6.078 1.00 0.12 H new ATOM 0 HG13 VAL A 29 -10.171 0.272 6.909 1.00 0.12 H new ATOM 0 HG21 VAL A 29 -8.280 -1.949 7.860 1.00 0.10 H new ATOM 0 HG22 VAL A 29 -9.892 -2.168 7.138 1.00 0.10 H new ATOM 0 HG23 VAL A 29 -8.480 -2.987 6.428 1.00 0.10 H new ATOM 447 N MET A 30 -9.833 0.506 2.961 1.00 0.14 N ATOM 448 CA MET A 30 -9.531 1.539 1.946 1.00 0.12 C ATOM 449 C MET A 30 -9.228 2.873 2.602 1.00 0.20 C ATOM 450 O MET A 30 -8.435 3.641 2.098 1.00 0.23 O ATOM 451 CB MET A 30 -10.764 1.703 1.053 1.00 0.34 C ATOM 452 CG MET A 30 -10.746 0.628 -0.035 1.00 1.57 C ATOM 453 SD MET A 30 -10.012 1.079 -1.629 1.00 1.68 S ATOM 454 CE MET A 30 -10.857 -0.159 -2.643 1.00 0.71 C ATOM 0 H MET A 30 -10.814 0.232 3.022 1.00 0.14 H new ATOM 0 HA MET A 30 -8.659 1.229 1.370 1.00 0.12 H new ATOM 0 HB2 MET A 30 -11.673 1.619 1.649 1.00 0.34 H new ATOM 0 HB3 MET A 30 -10.770 2.695 0.601 1.00 0.34 H new ATOM 0 HG2 MET A 30 -10.208 -0.237 0.353 1.00 1.57 H new ATOM 0 HG3 MET A 30 -11.773 0.310 -0.213 1.00 1.57 H new ATOM 0 HE1 MET A 30 -10.318 -0.290 -3.582 1.00 0.71 H new ATOM 0 HE2 MET A 30 -10.889 -1.108 -2.108 1.00 0.71 H new ATOM 0 HE3 MET A 30 -11.874 0.174 -2.852 1.00 0.71 H new ATOM 464 N ASP A 31 -9.853 3.132 3.718 1.00 0.35 N ATOM 465 CA ASP A 31 -9.581 4.428 4.385 1.00 0.54 C ATOM 466 C ASP A 31 -10.297 4.519 5.723 1.00 0.61 C ATOM 467 O ASP A 31 -11.480 4.784 5.779 1.00 0.67 O ATOM 468 CB ASP A 31 -10.098 5.548 3.479 1.00 0.66 C ATOM 469 CG ASP A 31 -8.928 6.144 2.694 1.00 1.77 C ATOM 470 OD1 ASP A 31 -7.962 6.507 3.347 1.00 3.21 O ATOM 471 OD2 ASP A 31 -9.065 6.201 1.483 1.00 1.90 O ATOM 0 H ASP A 31 -10.522 2.519 4.184 1.00 0.35 H new ATOM 0 HA ASP A 31 -8.509 4.517 4.560 1.00 0.54 H new ATOM 0 HB2 ASP A 31 -10.850 5.158 2.793 1.00 0.66 H new ATOM 0 HB3 ASP A 31 -10.581 6.321 4.077 1.00 0.66 H new ATOM 476 N ASN A 32 -9.569 4.302 6.778 1.00 0.61 N ATOM 477 CA ASN A 32 -10.210 4.379 8.105 1.00 0.68 C ATOM 478 C ASN A 32 -10.970 5.695 8.229 1.00 0.63 C ATOM 479 O ASN A 32 -10.381 6.728 8.481 1.00 0.61 O ATOM 480 CB ASN A 32 -9.115 4.324 9.177 1.00 0.74 C ATOM 481 CG ASN A 32 -8.130 5.469 8.952 1.00 0.75 C ATOM 482 OD1 ASN A 32 -7.276 5.409 8.088 1.00 1.35 O ATOM 483 ND2 ASN A 32 -8.214 6.529 9.707 1.00 1.83 N ATOM 0 H ASN A 32 -8.574 4.078 6.776 1.00 0.61 H new ATOM 0 HA ASN A 32 -10.906 3.550 8.232 1.00 0.68 H new ATOM 0 HB2 ASN A 32 -9.558 4.400 10.170 1.00 0.74 H new ATOM 0 HB3 ASN A 32 -8.594 3.367 9.133 1.00 0.74 H new ATOM 0 HD21 ASN A 32 -7.565 7.304 9.572 1.00 1.83 H new ATOM 0 HD22 ASN A 32 -8.929 6.583 10.433 1.00 1.83 H new ATOM 490 N SER A 33 -12.265 5.637 8.055 1.00 0.63 N ATOM 491 CA SER A 33 -13.059 6.882 8.162 1.00 0.61 C ATOM 492 C SER A 33 -13.608 7.047 9.563 1.00 0.57 C ATOM 493 O SER A 33 -13.099 7.817 10.351 1.00 0.55 O ATOM 494 CB SER A 33 -14.234 6.798 7.178 1.00 0.64 C ATOM 495 OG SER A 33 -13.792 7.533 6.046 1.00 0.77 O ATOM 0 H SER A 33 -12.795 4.791 7.847 1.00 0.63 H new ATOM 0 HA SER A 33 -12.418 7.733 7.932 1.00 0.61 H new ATOM 0 HB2 SER A 33 -14.463 5.765 6.918 1.00 0.64 H new ATOM 0 HB3 SER A 33 -15.141 7.228 7.603 1.00 0.64 H new ATOM 0 HG SER A 33 -14.491 7.528 5.359 1.00 0.77 H new ATOM 501 N ASP A 34 -14.638 6.314 9.847 1.00 0.57 N ATOM 502 CA ASP A 34 -15.241 6.407 11.191 1.00 0.54 C ATOM 503 C ASP A 34 -14.412 5.621 12.212 1.00 0.52 C ATOM 504 O ASP A 34 -13.640 4.757 11.855 1.00 0.51 O ATOM 505 CB ASP A 34 -16.632 5.771 11.141 1.00 0.55 C ATOM 506 CG ASP A 34 -17.677 6.847 10.831 1.00 0.61 C ATOM 507 OD1 ASP A 34 -17.782 7.182 9.663 1.00 0.78 O ATOM 508 OD2 ASP A 34 -18.311 7.275 11.782 1.00 0.99 O ATOM 0 H ASP A 34 -15.086 5.657 9.208 1.00 0.57 H new ATOM 0 HA ASP A 34 -15.284 7.456 11.484 1.00 0.54 H new ATOM 0 HB2 ASP A 34 -16.660 4.992 10.379 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -16.859 5.293 12.094 1.00 0.55 H new ATOM 513 N PRO A 35 -14.573 5.952 13.468 1.00 0.53 N ATOM 514 CA PRO A 35 -13.842 5.268 14.547 1.00 0.52 C ATOM 515 C PRO A 35 -14.242 3.792 14.645 1.00 0.47 C ATOM 516 O PRO A 35 -13.438 2.911 14.418 1.00 0.44 O ATOM 517 CB PRO A 35 -14.306 5.989 15.824 1.00 0.58 C ATOM 518 CG PRO A 35 -15.511 6.877 15.426 1.00 0.60 C ATOM 519 CD PRO A 35 -15.437 7.065 13.921 1.00 0.57 C ATOM 0 HA PRO A 35 -12.765 5.298 14.383 1.00 0.52 H new ATOM 0 HB2 PRO A 35 -14.593 5.270 16.591 1.00 0.58 H new ATOM 0 HB3 PRO A 35 -13.501 6.594 16.240 1.00 0.58 H new ATOM 0 HG2 PRO A 35 -16.451 6.404 15.711 1.00 0.60 H new ATOM 0 HG3 PRO A 35 -15.469 7.838 15.938 1.00 0.60 H new ATOM 0 HD2 PRO A 35 -16.425 7.017 13.463 1.00 0.57 H new ATOM 0 HD3 PRO A 35 -15.011 8.034 13.659 1.00 0.57 H new ATOM 527 N ASN A 36 -15.488 3.556 14.984 1.00 0.48 N ATOM 528 CA ASN A 36 -15.968 2.147 15.105 1.00 0.46 C ATOM 529 C ASN A 36 -16.436 1.595 13.759 1.00 0.42 C ATOM 530 O ASN A 36 -16.831 0.451 13.666 1.00 0.48 O ATOM 531 CB ASN A 36 -17.147 2.121 16.090 1.00 0.50 C ATOM 532 CG ASN A 36 -17.794 0.731 16.070 1.00 0.45 C ATOM 533 OD1 ASN A 36 -17.032 -0.323 15.948 1.00 0.51 O flip ATOM 534 ND2 ASN A 36 -18.998 0.595 16.165 1.00 0.37 N flip ATOM 0 H ASN A 36 -16.186 4.273 15.180 1.00 0.48 H new ATOM 0 HA ASN A 36 -15.143 1.527 15.457 1.00 0.46 H new ATOM 0 HB2 ASN A 36 -16.801 2.359 17.096 1.00 0.50 H new ATOM 0 HB3 ASN A 36 -17.880 2.880 15.817 1.00 0.50 H new ATOM 0 HD21 ASN A 36 -19.598 1.414 16.261 1.00 0.37 H new ATOM 0 HD22 ASN A 36 -19.409 -0.339 16.149 1.00 0.37 H new ATOM 541 N TRP A 37 -16.385 2.419 12.744 1.00 0.32 N ATOM 542 CA TRP A 37 -16.811 1.982 11.402 1.00 0.28 C ATOM 543 C TRP A 37 -15.740 2.394 10.413 1.00 0.26 C ATOM 544 O TRP A 37 -15.026 3.342 10.639 1.00 0.45 O ATOM 545 CB TRP A 37 -18.138 2.648 11.045 1.00 0.34 C ATOM 546 CG TRP A 37 -19.262 1.794 11.626 1.00 0.38 C ATOM 547 CD1 TRP A 37 -19.578 1.776 12.925 1.00 0.44 C ATOM 548 CD2 TRP A 37 -20.060 0.972 10.945 1.00 0.37 C ATOM 549 NE1 TRP A 37 -20.602 0.925 12.989 1.00 0.48 N ATOM 550 CE2 TRP A 37 -20.968 0.377 11.806 1.00 0.44 C ATOM 551 CE3 TRP A 37 -20.070 0.637 9.605 1.00 0.31 C ATOM 552 CZ2 TRP A 37 -21.882 -0.539 11.330 1.00 0.46 C ATOM 553 CZ3 TRP A 37 -20.986 -0.289 9.131 1.00 0.33 C ATOM 554 CH2 TRP A 37 -21.890 -0.871 9.995 1.00 0.41 C ATOM 0 H TRP A 37 -16.061 3.385 12.799 1.00 0.32 H new ATOM 0 HA TRP A 37 -16.948 0.901 11.377 1.00 0.28 H new ATOM 0 HB2 TRP A 37 -18.179 3.659 11.450 1.00 0.34 H new ATOM 0 HB3 TRP A 37 -18.243 2.733 9.963 1.00 0.34 H new ATOM 0 HD1 TRP A 37 -19.113 2.322 13.732 1.00 0.44 H new ATOM 0 HE1 TRP A 37 -21.075 0.703 13.865 1.00 0.48 H new ATOM 0 HE3 TRP A 37 -19.365 1.096 8.928 1.00 0.31 H new ATOM 0 HZ2 TRP A 37 -22.591 -0.996 12.005 1.00 0.46 H new ATOM 0 HZ3 TRP A 37 -20.992 -0.555 8.084 1.00 0.33 H new ATOM 0 HH2 TRP A 37 -22.606 -1.589 9.623 1.00 0.41 H new ATOM 565 N TRP A 38 -15.650 1.687 9.346 1.00 0.14 N ATOM 566 CA TRP A 38 -14.617 2.031 8.330 1.00 0.10 C ATOM 567 C TRP A 38 -15.082 1.694 6.914 1.00 0.09 C ATOM 568 O TRP A 38 -16.152 1.148 6.725 1.00 0.09 O ATOM 569 CB TRP A 38 -13.397 1.173 8.640 1.00 0.07 C ATOM 570 CG TRP A 38 -12.468 1.810 9.703 1.00 0.16 C ATOM 571 CD1 TRP A 38 -12.443 3.100 10.138 1.00 0.28 C ATOM 572 CD2 TRP A 38 -11.480 1.141 10.274 1.00 0.22 C ATOM 573 NE1 TRP A 38 -11.394 3.120 10.976 1.00 0.42 N ATOM 574 CE2 TRP A 38 -10.735 1.941 11.109 1.00 0.39 C ATOM 575 CE3 TRP A 38 -11.167 -0.182 10.097 1.00 0.14 C ATOM 576 CZ2 TRP A 38 -9.645 1.406 11.772 1.00 0.49 C ATOM 577 CZ3 TRP A 38 -10.078 -0.722 10.754 1.00 0.22 C ATOM 578 CH2 TRP A 38 -9.318 0.073 11.592 1.00 0.39 C ATOM 0 H TRP A 38 -16.239 0.885 9.121 1.00 0.14 H new ATOM 0 HA TRP A 38 -14.409 3.100 8.373 1.00 0.10 H new ATOM 0 HB2 TRP A 38 -13.726 0.195 8.991 1.00 0.07 H new ATOM 0 HB3 TRP A 38 -12.832 1.008 7.723 1.00 0.07 H new ATOM 0 HD1 TRP A 38 -13.106 3.910 9.873 1.00 0.28 H new ATOM 0 HE1 TRP A 38 -11.112 3.962 11.477 1.00 0.42 H new ATOM 0 HE3 TRP A 38 -11.769 -0.799 9.447 1.00 0.14 H new ATOM 0 HZ2 TRP A 38 -9.051 2.026 12.428 1.00 0.49 H new ATOM 0 HZ3 TRP A 38 -9.821 -1.762 10.613 1.00 0.22 H new ATOM 0 HH2 TRP A 38 -8.467 -0.347 12.107 1.00 0.39 H new ATOM 589 N LYS A 39 -14.263 2.038 5.942 1.00 0.08 N ATOM 590 CA LYS A 39 -14.615 1.752 4.524 1.00 0.07 C ATOM 591 C LYS A 39 -13.540 0.838 3.963 1.00 0.07 C ATOM 592 O LYS A 39 -12.366 1.111 4.116 1.00 0.07 O ATOM 593 CB LYS A 39 -14.639 3.073 3.740 1.00 0.06 C ATOM 594 CG LYS A 39 -14.701 2.781 2.237 1.00 0.17 C ATOM 595 CD LYS A 39 -15.319 3.983 1.516 1.00 0.09 C ATOM 596 CE LYS A 39 -16.821 3.761 1.357 1.00 0.23 C ATOM 597 NZ LYS A 39 -17.522 5.068 1.213 1.00 0.55 N ATOM 0 H LYS A 39 -13.366 2.505 6.078 1.00 0.08 H new ATOM 0 HA LYS A 39 -15.593 1.278 4.447 1.00 0.07 H new ATOM 0 HB2 LYS A 39 -15.501 3.669 4.040 1.00 0.06 H new ATOM 0 HB3 LYS A 39 -13.750 3.660 3.970 1.00 0.06 H new ATOM 0 HG2 LYS A 39 -13.701 2.585 1.851 1.00 0.17 H new ATOM 0 HG3 LYS A 39 -15.295 1.886 2.052 1.00 0.17 H new ATOM 0 HD2 LYS A 39 -15.133 4.896 2.082 1.00 0.09 H new ATOM 0 HD3 LYS A 39 -14.854 4.114 0.539 1.00 0.09 H new ATOM 0 HE2 LYS A 39 -17.013 3.139 0.483 1.00 0.23 H new ATOM 0 HE3 LYS A 39 -17.210 3.225 2.222 1.00 0.23 H new ATOM 0 HZ1 LYS A 39 -18.543 4.904 1.106 1.00 0.55 H new ATOM 0 HZ2 LYS A 39 -17.352 5.648 2.059 1.00 0.55 H new ATOM 0 HZ3 LYS A 39 -17.161 5.565 0.374 1.00 0.55 H new ATOM 611 N GLY A 40 -13.931 -0.228 3.325 1.00 0.11 N ATOM 612 CA GLY A 40 -12.909 -1.122 2.787 1.00 0.12 C ATOM 613 C GLY A 40 -13.479 -1.909 1.648 1.00 0.22 C ATOM 614 O GLY A 40 -14.305 -1.429 0.898 1.00 0.32 O ATOM 0 H GLY A 40 -14.899 -0.504 3.162 1.00 0.11 H new ATOM 0 HA2 GLY A 40 -12.048 -0.545 2.449 1.00 0.12 H new ATOM 0 HA3 GLY A 40 -12.554 -1.796 3.567 1.00 0.12 H new ATOM 618 N ALA A 41 -13.028 -3.108 1.535 1.00 0.20 N ATOM 619 CA ALA A 41 -13.529 -3.941 0.447 1.00 0.29 C ATOM 620 C ALA A 41 -13.185 -5.401 0.651 1.00 0.28 C ATOM 621 O ALA A 41 -12.227 -5.737 1.315 1.00 0.58 O ATOM 622 CB ALA A 41 -12.867 -3.429 -0.815 1.00 0.35 C ATOM 0 H ALA A 41 -12.338 -3.542 2.147 1.00 0.20 H new ATOM 0 HA ALA A 41 -14.616 -3.881 0.396 1.00 0.29 H new ATOM 0 HB1 ALA A 41 -13.205 -4.017 -1.668 1.00 0.35 H new ATOM 0 HB2 ALA A 41 -13.134 -2.383 -0.967 1.00 0.35 H new ATOM 0 HB3 ALA A 41 -11.785 -3.517 -0.720 1.00 0.35 H new ATOM 628 N CYS A 42 -13.974 -6.242 0.061 1.00 0.13 N ATOM 629 CA CYS A 42 -13.712 -7.696 0.209 1.00 0.16 C ATOM 630 C CYS A 42 -14.226 -8.477 -0.994 1.00 0.18 C ATOM 631 O CYS A 42 -13.539 -8.605 -1.986 1.00 0.29 O ATOM 632 CB CYS A 42 -14.447 -8.176 1.457 1.00 0.19 C ATOM 633 SG CYS A 42 -14.611 -9.963 1.690 1.00 0.37 S ATOM 0 H CYS A 42 -14.781 -5.993 -0.512 1.00 0.13 H new ATOM 0 HA CYS A 42 -12.637 -7.860 0.286 1.00 0.16 H new ATOM 0 HB2 CYS A 42 -13.934 -7.768 2.328 1.00 0.19 H new ATOM 0 HB3 CYS A 42 -15.448 -7.744 1.446 1.00 0.19 H new ATOM 0 HG CYS A 42 -15.805 -10.339 1.339 1.00 0.37 H new ATOM 639 N HIS A 43 -15.424 -8.984 -0.879 1.00 0.10 N ATOM 640 CA HIS A 43 -16.001 -9.761 -2.006 1.00 0.10 C ATOM 641 C HIS A 43 -16.100 -8.902 -3.265 1.00 0.14 C ATOM 642 O HIS A 43 -17.167 -8.446 -3.622 1.00 0.20 O ATOM 643 CB HIS A 43 -17.410 -10.214 -1.606 1.00 0.08 C ATOM 644 CG HIS A 43 -18.122 -9.077 -0.867 1.00 0.12 C ATOM 645 ND1 HIS A 43 -19.000 -8.318 -1.376 1.00 0.22 N ATOM 646 CD2 HIS A 43 -17.989 -8.640 0.439 1.00 0.09 C ATOM 647 CE1 HIS A 43 -19.417 -7.467 -0.517 1.00 0.25 C ATOM 648 NE2 HIS A 43 -18.821 -7.608 0.655 1.00 0.16 N ATOM 0 H HIS A 43 -16.022 -8.893 -0.058 1.00 0.10 H new ATOM 0 HA HIS A 43 -15.357 -10.615 -2.217 1.00 0.10 H new ATOM 0 HB2 HIS A 43 -17.978 -10.497 -2.492 1.00 0.08 H new ATOM 0 HB3 HIS A 43 -17.353 -11.096 -0.969 1.00 0.08 H new ATOM 0 HD1 HIS A 43 -19.329 -8.378 -2.340 1.00 0.22 H new ATOM 0 HD2 HIS A 43 -17.319 -9.064 1.172 1.00 0.09 H new ATOM 0 HE1 HIS A 43 -20.169 -6.720 -0.725 1.00 0.25 H new ATOM 656 N GLY A 44 -14.980 -8.709 -3.914 1.00 0.13 N ATOM 657 CA GLY A 44 -14.966 -7.884 -5.156 1.00 0.14 C ATOM 658 C GLY A 44 -15.894 -6.676 -5.021 1.00 0.15 C ATOM 659 O GLY A 44 -16.367 -6.149 -6.008 1.00 0.20 O ATOM 0 H GLY A 44 -14.075 -9.088 -3.636 1.00 0.13 H new ATOM 0 HA2 GLY A 44 -13.950 -7.546 -5.361 1.00 0.14 H new ATOM 0 HA3 GLY A 44 -15.277 -8.493 -6.005 1.00 0.14 H new ATOM 663 N GLN A 45 -16.141 -6.258 -3.806 1.00 0.12 N ATOM 664 CA GLN A 45 -17.040 -5.085 -3.620 1.00 0.13 C ATOM 665 C GLN A 45 -16.636 -4.259 -2.404 1.00 0.13 C ATOM 666 O GLN A 45 -16.181 -4.793 -1.412 1.00 0.11 O ATOM 667 CB GLN A 45 -18.464 -5.602 -3.395 1.00 0.11 C ATOM 668 CG GLN A 45 -19.025 -6.137 -4.713 1.00 1.14 C ATOM 669 CD GLN A 45 -20.496 -6.509 -4.525 1.00 0.90 C ATOM 670 OE1 GLN A 45 -20.822 -7.571 -4.036 1.00 1.06 O ATOM 671 NE2 GLN A 45 -21.417 -5.663 -4.901 1.00 0.66 N ATOM 0 H GLN A 45 -15.767 -6.670 -2.951 1.00 0.12 H new ATOM 0 HA GLN A 45 -16.974 -4.454 -4.506 1.00 0.13 H new ATOM 0 HB2 GLN A 45 -18.462 -6.390 -2.642 1.00 0.11 H new ATOM 0 HB3 GLN A 45 -19.098 -4.800 -3.016 1.00 0.11 H new ATOM 0 HG2 GLN A 45 -18.926 -5.384 -5.495 1.00 1.14 H new ATOM 0 HG3 GLN A 45 -18.456 -7.009 -5.036 1.00 1.14 H new ATOM 0 HE21 GLN A 45 -21.151 -4.769 -5.313 1.00 0.66 H new ATOM 0 HE22 GLN A 45 -22.403 -5.897 -4.783 1.00 0.66 H new ATOM 680 N THR A 46 -16.802 -2.967 -2.507 1.00 0.14 N ATOM 681 CA THR A 46 -16.443 -2.089 -1.377 1.00 0.15 C ATOM 682 C THR A 46 -17.671 -1.784 -0.534 1.00 0.15 C ATOM 683 O THR A 46 -18.748 -2.283 -0.791 1.00 0.16 O ATOM 684 CB THR A 46 -15.947 -0.766 -1.936 1.00 0.16 C ATOM 685 OG1 THR A 46 -16.749 -0.513 -3.075 1.00 0.09 O ATOM 686 CG2 THR A 46 -14.524 -0.874 -2.476 1.00 0.19 C ATOM 0 H THR A 46 -17.172 -2.490 -3.329 1.00 0.14 H new ATOM 0 HA THR A 46 -15.686 -2.587 -0.771 1.00 0.15 H new ATOM 0 HB THR A 46 -15.986 -0.010 -1.152 1.00 0.16 H new ATOM 0 HG1 THR A 46 -16.478 0.335 -3.484 1.00 0.09 H new ATOM 0 HG21 THR A 46 -14.208 0.094 -2.866 1.00 0.19 H new ATOM 0 HG22 THR A 46 -13.852 -1.178 -1.673 1.00 0.19 H new ATOM 0 HG23 THR A 46 -14.493 -1.615 -3.275 1.00 0.19 H new ATOM 694 N GLY A 47 -17.484 -0.967 0.460 1.00 0.13 N ATOM 695 CA GLY A 47 -18.632 -0.608 1.339 1.00 0.13 C ATOM 696 C GLY A 47 -18.156 -0.352 2.768 1.00 0.10 C ATOM 697 O GLY A 47 -16.972 -0.355 3.044 1.00 0.16 O ATOM 0 H GLY A 47 -16.593 -0.533 0.703 1.00 0.13 H new ATOM 0 HA2 GLY A 47 -19.130 0.281 0.951 1.00 0.13 H new ATOM 0 HA3 GLY A 47 -19.367 -1.413 1.333 1.00 0.13 H new ATOM 701 N MET A 48 -19.101 -0.131 3.641 1.00 0.17 N ATOM 702 CA MET A 48 -18.750 0.131 5.060 1.00 0.13 C ATOM 703 C MET A 48 -18.978 -1.098 5.926 1.00 0.15 C ATOM 704 O MET A 48 -19.876 -1.882 5.688 1.00 0.16 O ATOM 705 CB MET A 48 -19.658 1.255 5.573 1.00 0.20 C ATOM 706 CG MET A 48 -19.408 2.526 4.755 1.00 0.26 C ATOM 707 SD MET A 48 -19.727 4.111 5.569 1.00 0.54 S ATOM 708 CE MET A 48 -18.051 4.390 6.196 1.00 0.67 C ATOM 0 H MET A 48 -20.099 -0.121 3.430 1.00 0.17 H new ATOM 0 HA MET A 48 -17.696 0.402 5.115 1.00 0.13 H new ATOM 0 HB2 MET A 48 -20.704 0.958 5.493 1.00 0.20 H new ATOM 0 HB3 MET A 48 -19.460 1.444 6.628 1.00 0.20 H new ATOM 0 HG2 MET A 48 -18.368 2.518 4.428 1.00 0.26 H new ATOM 0 HG3 MET A 48 -20.025 2.477 3.858 1.00 0.26 H new ATOM 0 HE1 MET A 48 -18.019 5.333 6.742 1.00 0.67 H new ATOM 0 HE2 MET A 48 -17.772 3.575 6.863 1.00 0.67 H new ATOM 0 HE3 MET A 48 -17.352 4.431 5.361 1.00 0.67 H new ATOM 718 N PHE A 49 -18.148 -1.237 6.917 1.00 0.17 N ATOM 719 CA PHE A 49 -18.271 -2.392 7.828 1.00 0.21 C ATOM 720 C PHE A 49 -17.786 -1.980 9.223 1.00 0.18 C ATOM 721 O PHE A 49 -16.853 -1.209 9.333 1.00 0.13 O ATOM 722 CB PHE A 49 -17.366 -3.520 7.311 1.00 0.22 C ATOM 723 CG PHE A 49 -15.915 -3.046 7.327 1.00 0.18 C ATOM 724 CD1 PHE A 49 -15.499 -2.059 6.458 1.00 0.16 C ATOM 725 CD2 PHE A 49 -15.013 -3.537 8.256 1.00 0.21 C ATOM 726 CE1 PHE A 49 -14.217 -1.572 6.525 1.00 0.15 C ATOM 727 CE2 PHE A 49 -13.750 -3.036 8.316 1.00 0.21 C ATOM 728 CZ PHE A 49 -13.347 -2.066 7.458 1.00 0.17 C ATOM 0 H PHE A 49 -17.386 -0.594 7.133 1.00 0.17 H new ATOM 0 HA PHE A 49 -19.308 -2.724 7.874 1.00 0.21 H new ATOM 0 HB2 PHE A 49 -17.478 -4.407 7.934 1.00 0.22 H new ATOM 0 HB3 PHE A 49 -17.658 -3.802 6.299 1.00 0.22 H new ATOM 0 HD1 PHE A 49 -16.185 -1.667 5.721 1.00 0.16 H new ATOM 0 HD2 PHE A 49 -15.314 -4.321 8.935 1.00 0.21 H new ATOM 0 HE1 PHE A 49 -13.896 -0.800 5.842 1.00 0.15 H new ATOM 0 HE2 PHE A 49 -13.060 -3.415 9.055 1.00 0.21 H new ATOM 0 HZ PHE A 49 -12.338 -1.683 7.511 1.00 0.17 H new ATOM 738 N PRO A 50 -18.403 -2.476 10.273 1.00 0.23 N ATOM 739 CA PRO A 50 -17.968 -2.105 11.620 1.00 0.23 C ATOM 740 C PRO A 50 -16.491 -2.437 11.821 1.00 0.15 C ATOM 741 O PRO A 50 -16.056 -3.548 11.592 1.00 0.16 O ATOM 742 CB PRO A 50 -18.836 -2.940 12.565 1.00 0.32 C ATOM 743 CG PRO A 50 -19.853 -3.723 11.696 1.00 0.33 C ATOM 744 CD PRO A 50 -19.532 -3.427 10.227 1.00 0.30 C ATOM 0 HA PRO A 50 -18.076 -1.036 11.801 1.00 0.23 H new ATOM 0 HB2 PRO A 50 -18.220 -3.626 13.145 1.00 0.32 H new ATOM 0 HB3 PRO A 50 -19.355 -2.298 13.277 1.00 0.32 H new ATOM 0 HG2 PRO A 50 -19.783 -4.792 11.895 1.00 0.33 H new ATOM 0 HG3 PRO A 50 -20.873 -3.420 11.934 1.00 0.33 H new ATOM 0 HD2 PRO A 50 -19.262 -4.336 9.690 1.00 0.30 H new ATOM 0 HD3 PRO A 50 -20.391 -2.997 9.713 1.00 0.30 H new ATOM 752 N ARG A 51 -15.752 -1.458 12.235 1.00 0.11 N ATOM 753 CA ARG A 51 -14.302 -1.675 12.461 1.00 0.08 C ATOM 754 C ARG A 51 -14.040 -2.734 13.533 1.00 0.10 C ATOM 755 O ARG A 51 -13.017 -3.383 13.515 1.00 0.23 O ATOM 756 CB ARG A 51 -13.706 -0.356 12.954 1.00 0.24 C ATOM 757 CG ARG A 51 -12.217 -0.558 13.215 1.00 0.47 C ATOM 758 CD ARG A 51 -11.953 -0.630 14.719 1.00 0.46 C ATOM 759 NE ARG A 51 -12.210 0.705 15.327 1.00 0.70 N ATOM 760 CZ ARG A 51 -11.292 1.248 16.077 1.00 1.37 C ATOM 761 NH1 ARG A 51 -10.348 1.955 15.513 1.00 1.95 N ATOM 762 NH2 ARG A 51 -11.346 1.066 17.368 1.00 1.55 N ATOM 0 H ARG A 51 -16.087 -0.514 12.428 1.00 0.11 H new ATOM 0 HA ARG A 51 -13.855 -2.015 11.527 1.00 0.08 H new ATOM 0 HB2 ARG A 51 -13.856 0.427 12.211 1.00 0.24 H new ATOM 0 HB3 ARG A 51 -14.209 -0.032 13.865 1.00 0.24 H new ATOM 0 HG2 ARG A 51 -11.876 -1.475 12.734 1.00 0.47 H new ATOM 0 HG3 ARG A 51 -11.648 0.262 12.777 1.00 0.47 H new ATOM 0 HD2 ARG A 51 -12.596 -1.381 15.177 1.00 0.46 H new ATOM 0 HD3 ARG A 51 -10.923 -0.935 14.905 1.00 0.46 H new ATOM 0 HE ARG A 51 -13.092 1.188 15.159 1.00 0.70 H new ATOM 0 HH11 ARG A 51 -10.337 2.075 14.500 1.00 1.95 H new ATOM 0 HH12 ARG A 51 -9.623 2.386 16.086 1.00 1.95 H new ATOM 0 HH21 ARG A 51 -12.097 0.507 17.773 1.00 1.55 H new ATOM 0 HH22 ARG A 51 -10.637 1.482 17.972 1.00 1.55 H new ATOM 776 N ASN A 52 -14.948 -2.894 14.455 1.00 0.10 N ATOM 777 CA ASN A 52 -14.711 -3.918 15.509 1.00 0.08 C ATOM 778 C ASN A 52 -15.096 -5.312 15.050 1.00 0.08 C ATOM 779 O ASN A 52 -15.003 -6.260 15.805 1.00 0.07 O ATOM 780 CB ASN A 52 -15.528 -3.559 16.753 1.00 0.11 C ATOM 781 CG ASN A 52 -14.626 -3.650 17.987 1.00 0.13 C ATOM 782 OD1 ASN A 52 -13.610 -2.990 18.074 1.00 1.04 O ATOM 783 ND2 ASN A 52 -14.959 -4.451 18.962 1.00 1.02 N ATOM 0 H ASN A 52 -15.823 -2.374 14.525 1.00 0.10 H new ATOM 0 HA ASN A 52 -13.644 -3.922 15.732 1.00 0.08 H new ATOM 0 HB2 ASN A 52 -15.935 -2.552 16.658 1.00 0.11 H new ATOM 0 HB3 ASN A 52 -16.375 -4.237 16.855 1.00 0.11 H new ATOM 0 HD21 ASN A 52 -14.368 -4.520 19.790 1.00 1.02 H new ATOM 0 HD22 ASN A 52 -15.811 -5.008 18.896 1.00 1.02 H new ATOM 790 N TYR A 53 -15.515 -5.414 13.826 1.00 0.15 N ATOM 791 CA TYR A 53 -15.905 -6.746 13.302 1.00 0.20 C ATOM 792 C TYR A 53 -14.732 -7.351 12.553 1.00 0.20 C ATOM 793 O TYR A 53 -14.848 -8.380 11.921 1.00 0.23 O ATOM 794 CB TYR A 53 -17.084 -6.585 12.344 1.00 0.23 C ATOM 795 CG TYR A 53 -18.368 -6.951 13.071 1.00 0.33 C ATOM 796 CD1 TYR A 53 -18.793 -6.229 14.167 1.00 0.34 C ATOM 797 CD2 TYR A 53 -19.139 -7.998 12.622 1.00 0.45 C ATOM 798 CE1 TYR A 53 -19.977 -6.548 14.797 1.00 0.46 C ATOM 799 CE2 TYR A 53 -20.320 -8.315 13.245 1.00 0.57 C ATOM 800 CZ TYR A 53 -20.753 -7.595 14.340 1.00 0.58 C ATOM 801 OH TYR A 53 -21.942 -7.915 14.968 1.00 0.71 O ATOM 0 H TYR A 53 -15.604 -4.639 13.169 1.00 0.15 H new ATOM 0 HA TYR A 53 -16.189 -7.397 14.129 1.00 0.20 H new ATOM 0 HB2 TYR A 53 -17.137 -5.558 11.981 1.00 0.23 H new ATOM 0 HB3 TYR A 53 -16.950 -7.225 11.472 1.00 0.23 H new ATOM 0 HD1 TYR A 53 -18.194 -5.408 14.534 1.00 0.34 H new ATOM 0 HD2 TYR A 53 -18.812 -8.576 11.771 1.00 0.45 H new ATOM 0 HE1 TYR A 53 -20.300 -5.975 15.654 1.00 0.46 H new ATOM 0 HE2 TYR A 53 -20.916 -9.136 12.875 1.00 0.57 H new ATOM 0 HH TYR A 53 -22.358 -8.677 14.513 1.00 0.71 H new ATOM 811 N VAL A 54 -13.625 -6.666 12.634 1.00 0.20 N ATOM 812 CA VAL A 54 -12.391 -7.137 11.957 1.00 0.20 C ATOM 813 C VAL A 54 -11.218 -6.993 12.911 1.00 0.23 C ATOM 814 O VAL A 54 -11.370 -6.490 14.007 1.00 0.26 O ATOM 815 CB VAL A 54 -12.093 -6.265 10.743 1.00 0.15 C ATOM 816 CG1 VAL A 54 -13.122 -6.538 9.642 1.00 0.18 C ATOM 817 CG2 VAL A 54 -12.121 -4.786 11.130 1.00 0.08 C ATOM 0 H VAL A 54 -13.525 -5.790 13.147 1.00 0.20 H new ATOM 0 HA VAL A 54 -12.535 -8.174 11.654 1.00 0.20 H new ATOM 0 HB VAL A 54 -11.098 -6.509 10.371 1.00 0.15 H new ATOM 0 HG11 VAL A 54 -12.904 -5.912 8.777 1.00 0.18 H new ATOM 0 HG12 VAL A 54 -13.074 -7.588 9.352 1.00 0.18 H new ATOM 0 HG13 VAL A 54 -14.121 -6.309 10.013 1.00 0.18 H new ATOM 0 HG21 VAL A 54 -11.906 -4.176 10.252 1.00 0.08 H new ATOM 0 HG22 VAL A 54 -13.107 -4.530 11.517 1.00 0.08 H new ATOM 0 HG23 VAL A 54 -11.370 -4.596 11.896 1.00 0.08 H new ATOM 827 N THR A 55 -10.078 -7.434 12.490 1.00 0.23 N ATOM 828 CA THR A 55 -8.892 -7.320 13.365 1.00 0.27 C ATOM 829 C THR A 55 -7.632 -7.167 12.493 1.00 0.31 C ATOM 830 O THR A 55 -7.463 -7.913 11.547 1.00 0.26 O ATOM 831 CB THR A 55 -8.809 -8.606 14.168 1.00 0.22 C ATOM 832 OG1 THR A 55 -7.428 -8.871 14.336 1.00 0.22 O ATOM 833 CG2 THR A 55 -9.338 -9.757 13.324 1.00 0.28 C ATOM 0 H THR A 55 -9.914 -7.867 11.581 1.00 0.23 H new ATOM 0 HA THR A 55 -8.966 -6.455 14.025 1.00 0.27 H new ATOM 0 HB THR A 55 -9.364 -8.513 15.102 1.00 0.22 H new ATOM 0 HG1 THR A 55 -7.314 -9.696 14.853 1.00 0.22 H new ATOM 0 HG21 THR A 55 -9.281 -10.683 13.895 1.00 0.28 H new ATOM 0 HG22 THR A 55 -10.375 -9.562 13.052 1.00 0.28 H new ATOM 0 HG23 THR A 55 -8.737 -9.851 12.419 1.00 0.28 H new