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 43 HIS : no HE2:sc= -5.17! C(o=-5.2!,f=-6.3!) USER MOD Set 1.2: A 45 GLN : amide:sc= 0 K(o=-5.2,f=-6.9) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -2.06 K(o=-2.1,f=-0.56) USER MOD Single : A 28 HIS : no HD1:sc= -0.996 K(o=-1,f=0.14) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -4.63! C(o=-4.6!,f=-2.1!) USER MOD Single : A 33 SER OG : rot -170:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -2.03! K(o=-2!,f=-0.94) USER MOD Single : A 39 LYS NZ :NH3+ -154:sc= -1.86 (180deg=-3.32!) USER MOD Single : A 42 CYS SG : rot 75:sc= -3.7! USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.118 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) 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 -5.194 -3.550 5.924 1.00 0.68 N ATOM 36 CA TYR A 4 -5.901 -4.861 5.848 1.00 0.54 C ATOM 37 C TYR A 4 -6.221 -5.453 7.227 1.00 0.45 C ATOM 38 O TYR A 4 -5.603 -5.116 8.218 1.00 0.63 O ATOM 39 CB TYR A 4 -4.986 -5.836 5.101 1.00 0.64 C ATOM 40 CG TYR A 4 -5.431 -5.956 3.643 1.00 0.44 C ATOM 41 CD1 TYR A 4 -6.686 -6.437 3.333 1.00 0.58 C ATOM 42 CD2 TYR A 4 -4.579 -5.597 2.617 1.00 0.26 C ATOM 43 CE1 TYR A 4 -7.086 -6.555 2.016 1.00 0.59 C ATOM 44 CE2 TYR A 4 -4.977 -5.716 1.303 1.00 0.36 C ATOM 45 CZ TYR A 4 -6.232 -6.196 0.990 1.00 0.52 C ATOM 46 OH TYR A 4 -6.632 -6.317 -0.325 1.00 0.74 O ATOM 0 HA TYR A 4 -6.852 -4.703 5.339 1.00 0.54 H new ATOM 0 HB2 TYR A 4 -3.954 -5.488 5.148 1.00 0.64 H new ATOM 0 HB3 TYR A 4 -5.014 -6.814 5.580 1.00 0.64 H new ATOM 0 HD1 TYR A 4 -7.361 -6.724 4.126 1.00 0.58 H new ATOM 0 HD2 TYR A 4 -3.593 -5.220 2.846 1.00 0.26 H new ATOM 0 HE1 TYR A 4 -8.072 -6.930 1.786 1.00 0.59 H new ATOM 0 HE2 TYR A 4 -4.300 -5.431 0.511 1.00 0.36 H new ATOM 0 HH TYR A 4 -5.909 -6.019 -0.916 1.00 0.74 H new ATOM 56 N VAL A 5 -7.178 -6.351 7.238 1.00 0.18 N ATOM 57 CA VAL A 5 -7.602 -7.018 8.506 1.00 0.10 C ATOM 58 C VAL A 5 -8.050 -8.442 8.217 1.00 0.17 C ATOM 59 O VAL A 5 -7.804 -8.962 7.153 1.00 0.21 O ATOM 60 CB VAL A 5 -8.811 -6.306 9.086 1.00 0.11 C ATOM 61 CG1 VAL A 5 -8.525 -4.812 9.260 1.00 0.24 C ATOM 62 CG2 VAL A 5 -9.979 -6.486 8.126 1.00 0.09 C ATOM 0 H VAL A 5 -7.689 -6.653 6.409 1.00 0.18 H new ATOM 0 HA VAL A 5 -6.757 -6.996 9.194 1.00 0.10 H new ATOM 0 HB VAL A 5 -9.046 -6.728 10.063 1.00 0.11 H new ATOM 0 HG11 VAL A 5 -9.404 -4.319 9.677 1.00 0.24 H new ATOM 0 HG12 VAL A 5 -7.680 -4.680 9.936 1.00 0.24 H new ATOM 0 HG13 VAL A 5 -8.288 -4.372 8.292 1.00 0.24 H new ATOM 0 HG21 VAL A 5 -10.859 -5.981 8.525 1.00 0.09 H new ATOM 0 HG22 VAL A 5 -9.723 -6.058 7.157 1.00 0.09 H new ATOM 0 HG23 VAL A 5 -10.193 -7.548 8.008 1.00 0.09 H new ATOM 72 N GLN A 6 -8.671 -9.040 9.193 1.00 0.19 N ATOM 73 CA GLN A 6 -9.174 -10.434 9.038 1.00 0.23 C ATOM 74 C GLN A 6 -10.466 -10.541 9.810 1.00 0.18 C ATOM 75 O GLN A 6 -10.474 -10.743 11.001 1.00 0.19 O ATOM 76 CB GLN A 6 -8.203 -11.470 9.597 1.00 0.29 C ATOM 77 CG GLN A 6 -6.760 -11.108 9.250 1.00 0.24 C ATOM 78 CD GLN A 6 -5.911 -12.382 9.285 1.00 0.26 C ATOM 79 OE1 GLN A 6 -4.824 -12.405 9.829 1.00 0.32 O ATOM 80 NE2 GLN A 6 -6.374 -13.463 8.714 1.00 0.25 N ATOM 0 H GLN A 6 -8.854 -8.618 10.103 1.00 0.19 H new ATOM 0 HA GLN A 6 -9.301 -10.635 7.974 1.00 0.23 H new ATOM 0 HB2 GLN A 6 -8.316 -11.533 10.679 1.00 0.29 H new ATOM 0 HB3 GLN A 6 -8.442 -12.454 9.193 1.00 0.29 H new ATOM 0 HG2 GLN A 6 -6.713 -10.650 8.262 1.00 0.24 H new ATOM 0 HG3 GLN A 6 -6.373 -10.377 9.960 1.00 0.24 H new ATOM 0 HE21 GLN A 6 -7.286 -13.448 8.257 1.00 0.25 H new ATOM 0 HE22 GLN A 6 -5.824 -14.322 8.726 1.00 0.25 H new ATOM 89 N ALA A 7 -11.524 -10.398 9.095 1.00 0.16 N ATOM 90 CA ALA A 7 -12.874 -10.470 9.704 1.00 0.11 C ATOM 91 C ALA A 7 -12.918 -11.274 11.014 1.00 0.13 C ATOM 92 O ALA A 7 -12.671 -12.462 11.027 1.00 0.16 O ATOM 93 CB ALA A 7 -13.781 -11.117 8.677 1.00 0.15 C ATOM 0 H ALA A 7 -11.519 -10.230 8.089 1.00 0.16 H new ATOM 0 HA ALA A 7 -13.191 -9.461 9.969 1.00 0.11 H new ATOM 0 HB1 ALA A 7 -14.791 -11.193 9.080 1.00 0.15 H new ATOM 0 HB2 ALA A 7 -13.796 -10.510 7.771 1.00 0.15 H new ATOM 0 HB3 ALA A 7 -13.409 -12.114 8.440 1.00 0.15 H new ATOM 99 N LEU A 8 -13.233 -10.593 12.093 1.00 0.18 N ATOM 100 CA LEU A 8 -13.305 -11.272 13.415 1.00 0.21 C ATOM 101 C LEU A 8 -14.518 -12.187 13.461 1.00 0.22 C ATOM 102 O LEU A 8 -14.454 -13.289 13.970 1.00 0.22 O ATOM 103 CB LEU A 8 -13.457 -10.185 14.489 1.00 0.19 C ATOM 104 CG LEU A 8 -12.438 -10.402 15.608 1.00 0.34 C ATOM 105 CD1 LEU A 8 -12.355 -9.124 16.437 1.00 0.24 C ATOM 106 CD2 LEU A 8 -12.903 -11.557 16.492 1.00 0.88 C ATOM 0 H LEU A 8 -13.442 -9.595 12.108 1.00 0.18 H new ATOM 0 HA LEU A 8 -12.407 -11.867 13.583 1.00 0.21 H new ATOM 0 HB2 LEU A 8 -13.314 -9.201 14.043 1.00 0.19 H new ATOM 0 HB3 LEU A 8 -14.467 -10.206 14.898 1.00 0.19 H new ATOM 0 HG LEU A 8 -11.459 -10.640 15.191 1.00 0.34 H new ATOM 0 HD11 LEU A 8 -11.632 -9.259 17.242 1.00 0.24 H new ATOM 0 HD12 LEU A 8 -12.040 -8.297 15.800 1.00 0.24 H new ATOM 0 HD13 LEU A 8 -13.334 -8.902 16.862 1.00 0.24 H new ATOM 0 HD21 LEU A 8 -12.180 -11.717 17.292 1.00 0.88 H new ATOM 0 HD22 LEU A 8 -13.875 -11.317 16.923 1.00 0.88 H new ATOM 0 HD23 LEU A 8 -12.987 -12.463 15.892 1.00 0.88 H new ATOM 118 N PHE A 9 -15.610 -11.694 12.942 1.00 0.27 N ATOM 119 CA PHE A 9 -16.854 -12.500 12.924 1.00 0.28 C ATOM 120 C PHE A 9 -17.491 -12.392 11.570 1.00 0.28 C ATOM 121 O PHE A 9 -17.004 -11.736 10.670 1.00 0.30 O ATOM 122 CB PHE A 9 -17.880 -11.944 13.905 1.00 0.29 C ATOM 123 CG PHE A 9 -18.298 -13.038 14.887 1.00 0.58 C ATOM 124 CD1 PHE A 9 -19.362 -13.869 14.594 1.00 0.80 C ATOM 125 CD2 PHE A 9 -17.624 -13.203 16.081 1.00 0.74 C ATOM 126 CE1 PHE A 9 -19.747 -14.850 15.481 1.00 1.06 C ATOM 127 CE2 PHE A 9 -18.009 -14.184 16.971 1.00 1.00 C ATOM 128 CZ PHE A 9 -19.073 -15.008 16.670 1.00 1.13 C ATOM 0 H PHE A 9 -15.690 -10.764 12.530 1.00 0.27 H new ATOM 0 HA PHE A 9 -16.584 -13.524 13.182 1.00 0.28 H new ATOM 0 HB2 PHE A 9 -17.458 -11.097 14.447 1.00 0.29 H new ATOM 0 HB3 PHE A 9 -18.751 -11.574 13.365 1.00 0.29 H new ATOM 0 HD1 PHE A 9 -19.896 -13.749 13.663 1.00 0.80 H new ATOM 0 HD2 PHE A 9 -16.790 -12.560 16.320 1.00 0.74 H new ATOM 0 HE1 PHE A 9 -20.579 -15.496 15.243 1.00 1.06 H new ATOM 0 HE2 PHE A 9 -17.477 -14.307 17.903 1.00 1.00 H new ATOM 0 HZ PHE A 9 -19.377 -15.776 17.366 1.00 1.13 H new ATOM 138 N ASP A 10 -18.566 -13.055 11.472 1.00 0.27 N ATOM 139 CA ASP A 10 -19.321 -13.055 10.227 1.00 0.28 C ATOM 140 C ASP A 10 -20.222 -11.840 10.244 1.00 0.33 C ATOM 141 O ASP A 10 -21.000 -11.660 11.160 1.00 0.49 O ATOM 142 CB ASP A 10 -20.164 -14.315 10.198 1.00 0.29 C ATOM 143 CG ASP A 10 -19.621 -15.309 11.227 1.00 0.28 C ATOM 144 OD1 ASP A 10 -18.413 -15.463 11.242 1.00 0.22 O ATOM 145 OD2 ASP A 10 -20.448 -15.856 11.938 1.00 0.72 O ATOM 0 H ASP A 10 -18.971 -13.616 12.222 1.00 0.27 H new ATOM 0 HA ASP A 10 -18.669 -13.026 9.354 1.00 0.28 H new ATOM 0 HB2 ASP A 10 -21.204 -14.076 10.420 1.00 0.29 H new ATOM 0 HB3 ASP A 10 -20.144 -14.757 9.202 1.00 0.29 H new ATOM 150 N PHE A 11 -20.107 -11.036 9.235 1.00 0.22 N ATOM 151 CA PHE A 11 -20.951 -9.814 9.180 1.00 0.29 C ATOM 152 C PHE A 11 -21.981 -9.862 8.072 1.00 0.28 C ATOM 153 O PHE A 11 -21.655 -9.686 6.915 1.00 0.25 O ATOM 154 CB PHE A 11 -20.030 -8.626 8.910 1.00 0.30 C ATOM 155 CG PHE A 11 -20.879 -7.368 8.820 1.00 0.31 C ATOM 156 CD1 PHE A 11 -21.579 -6.930 9.924 1.00 0.42 C ATOM 157 CD2 PHE A 11 -20.969 -6.655 7.639 1.00 0.17 C ATOM 158 CE1 PHE A 11 -22.355 -5.798 9.853 1.00 0.39 C ATOM 159 CE2 PHE A 11 -21.745 -5.522 7.568 1.00 0.13 C ATOM 160 CZ PHE A 11 -22.438 -5.091 8.674 1.00 0.24 C ATOM 0 H PHE A 11 -19.471 -11.167 8.449 1.00 0.22 H new ATOM 0 HA PHE A 11 -21.484 -9.731 10.127 1.00 0.29 H new ATOM 0 HB2 PHE A 11 -19.293 -8.529 9.707 1.00 0.30 H new ATOM 0 HB3 PHE A 11 -19.478 -8.778 7.982 1.00 0.30 H new ATOM 0 HD1 PHE A 11 -21.517 -7.480 10.851 1.00 0.42 H new ATOM 0 HD2 PHE A 11 -20.427 -6.990 6.767 1.00 0.17 H new ATOM 0 HE1 PHE A 11 -22.900 -5.462 10.723 1.00 0.39 H new ATOM 0 HE2 PHE A 11 -21.810 -4.970 6.642 1.00 0.13 H new ATOM 0 HZ PHE A 11 -23.046 -4.200 8.619 1.00 0.24 H new ATOM 170 N ASP A 12 -23.212 -10.094 8.436 1.00 0.35 N ATOM 171 CA ASP A 12 -24.238 -10.140 7.378 1.00 0.36 C ATOM 172 C ASP A 12 -24.734 -8.723 7.114 1.00 0.40 C ATOM 173 O ASP A 12 -25.111 -8.032 8.040 1.00 0.50 O ATOM 174 CB ASP A 12 -25.465 -10.935 7.806 1.00 0.39 C ATOM 175 CG ASP A 12 -25.813 -10.623 9.263 1.00 2.30 C ATOM 176 OD1 ASP A 12 -24.944 -10.850 10.089 1.00 3.09 O ATOM 177 OD2 ASP A 12 -26.930 -10.180 9.469 1.00 3.35 O ATOM 0 H ASP A 12 -23.538 -10.248 9.390 1.00 0.35 H new ATOM 0 HA ASP A 12 -23.778 -10.604 6.505 1.00 0.36 H new ATOM 0 HB2 ASP A 12 -26.309 -10.690 7.162 1.00 0.39 H new ATOM 0 HB3 ASP A 12 -25.275 -12.002 7.690 1.00 0.39 H new ATOM 247 N GLU A 18 -23.736 -1.293 1.954 1.00 0.81 N ATOM 248 CA GLU A 18 -22.476 -1.550 2.709 1.00 0.72 C ATOM 249 C GLU A 18 -21.899 -2.933 2.395 1.00 0.51 C ATOM 250 O GLU A 18 -22.349 -3.616 1.497 1.00 0.68 O ATOM 251 CB GLU A 18 -22.705 -1.316 4.214 1.00 1.16 C ATOM 252 CG GLU A 18 -22.851 -2.636 4.949 1.00 0.57 C ATOM 253 CD GLU A 18 -23.463 -2.403 6.332 1.00 0.60 C ATOM 254 OE1 GLU A 18 -23.015 -1.467 6.974 1.00 0.56 O ATOM 255 OE2 GLU A 18 -24.344 -3.177 6.670 1.00 0.75 O ATOM 0 HA GLU A 18 -21.718 -0.838 2.382 1.00 0.72 H new ATOM 0 HB2 GLU A 18 -21.869 -0.753 4.630 1.00 1.16 H new ATOM 0 HB3 GLU A 18 -23.600 -0.712 4.361 1.00 1.16 H new ATOM 0 HG2 GLU A 18 -23.481 -3.314 4.373 1.00 0.57 H new ATOM 0 HG3 GLU A 18 -21.877 -3.115 5.050 1.00 0.57 H new ATOM 262 N LEU A 19 -20.917 -3.300 3.146 1.00 0.22 N ATOM 263 CA LEU A 19 -20.242 -4.605 2.964 1.00 0.06 C ATOM 264 C LEU A 19 -20.894 -5.805 3.659 1.00 0.14 C ATOM 265 O LEU A 19 -21.809 -5.681 4.445 1.00 0.18 O ATOM 266 CB LEU A 19 -18.851 -4.401 3.562 1.00 0.14 C ATOM 267 CG LEU A 19 -17.811 -5.065 2.682 1.00 0.16 C ATOM 268 CD1 LEU A 19 -17.532 -4.195 1.456 1.00 0.20 C ATOM 269 CD2 LEU A 19 -16.520 -5.232 3.484 1.00 0.24 C ATOM 0 H LEU A 19 -20.539 -2.733 3.905 1.00 0.22 H new ATOM 0 HA LEU A 19 -20.274 -4.859 1.904 1.00 0.06 H new ATOM 0 HB2 LEU A 19 -18.637 -3.336 3.653 1.00 0.14 H new ATOM 0 HB3 LEU A 19 -18.812 -4.821 4.567 1.00 0.14 H new ATOM 0 HG LEU A 19 -18.180 -6.037 2.354 1.00 0.16 H new ATOM 0 HD11 LEU A 19 -16.784 -4.679 0.829 1.00 0.20 H new ATOM 0 HD12 LEU A 19 -18.452 -4.063 0.887 1.00 0.20 H new ATOM 0 HD13 LEU A 19 -17.161 -3.222 1.777 1.00 0.20 H new ATOM 0 HD21 LEU A 19 -15.764 -5.709 2.861 1.00 0.24 H new ATOM 0 HD22 LEU A 19 -16.162 -4.254 3.805 1.00 0.24 H new ATOM 0 HD23 LEU A 19 -16.713 -5.852 4.359 1.00 0.24 H new ATOM 281 N GLY A 20 -20.374 -6.957 3.298 1.00 0.16 N ATOM 282 CA GLY A 20 -20.850 -8.260 3.848 1.00 0.16 C ATOM 283 C GLY A 20 -19.755 -9.316 3.662 1.00 0.13 C ATOM 284 O GLY A 20 -19.378 -9.596 2.544 1.00 0.17 O ATOM 0 H GLY A 20 -19.615 -7.045 2.622 1.00 0.16 H new ATOM 0 HA2 GLY A 20 -21.094 -8.155 4.905 1.00 0.16 H new ATOM 0 HA3 GLY A 20 -21.762 -8.571 3.339 1.00 0.16 H new ATOM 288 N PHE A 21 -19.266 -9.895 4.734 1.00 0.08 N ATOM 289 CA PHE A 21 -18.197 -10.923 4.560 1.00 0.07 C ATOM 290 C PHE A 21 -18.302 -12.054 5.584 1.00 0.06 C ATOM 291 O PHE A 21 -19.267 -12.148 6.314 1.00 0.04 O ATOM 292 CB PHE A 21 -16.838 -10.243 4.709 1.00 0.08 C ATOM 293 CG PHE A 21 -16.885 -9.274 5.877 1.00 0.05 C ATOM 294 CD1 PHE A 21 -17.422 -8.028 5.702 1.00 0.06 C ATOM 295 CD2 PHE A 21 -16.333 -9.612 7.094 1.00 0.09 C ATOM 296 CE1 PHE A 21 -17.410 -7.113 6.729 1.00 0.07 C ATOM 297 CE2 PHE A 21 -16.304 -8.696 8.134 1.00 0.11 C ATOM 298 CZ PHE A 21 -16.851 -7.444 7.948 1.00 0.09 C ATOM 0 H PHE A 21 -19.552 -9.706 5.695 1.00 0.08 H new ATOM 0 HA PHE A 21 -18.315 -11.364 3.570 1.00 0.07 H new ATOM 0 HB2 PHE A 21 -16.061 -10.990 4.873 1.00 0.08 H new ATOM 0 HB3 PHE A 21 -16.582 -9.712 3.792 1.00 0.08 H new ATOM 0 HD1 PHE A 21 -17.858 -7.761 4.751 1.00 0.06 H new ATOM 0 HD2 PHE A 21 -15.919 -10.599 7.239 1.00 0.09 H new ATOM 0 HE1 PHE A 21 -17.839 -6.133 6.582 1.00 0.07 H new ATOM 0 HE2 PHE A 21 -15.857 -8.960 9.081 1.00 0.11 H new ATOM 0 HZ PHE A 21 -16.842 -6.724 8.753 1.00 0.09 H new ATOM 308 N ARG A 22 -17.291 -12.889 5.610 1.00 0.13 N ATOM 309 CA ARG A 22 -17.291 -14.028 6.569 1.00 0.18 C ATOM 310 C ARG A 22 -15.928 -14.209 7.232 1.00 0.17 C ATOM 311 O ARG A 22 -14.930 -14.293 6.549 1.00 0.16 O ATOM 312 CB ARG A 22 -17.589 -15.313 5.779 1.00 0.28 C ATOM 313 CG ARG A 22 -19.100 -15.497 5.589 1.00 0.44 C ATOM 314 CD ARG A 22 -19.576 -16.668 6.455 1.00 0.91 C ATOM 315 NE ARG A 22 -21.025 -16.894 6.210 1.00 1.47 N ATOM 316 CZ ARG A 22 -21.391 -17.687 5.238 1.00 1.01 C ATOM 317 NH1 ARG A 22 -20.853 -18.874 5.157 1.00 0.12 N ATOM 318 NH2 ARG A 22 -22.277 -17.265 4.379 1.00 1.94 N ATOM 0 H ARG A 22 -16.470 -12.828 5.008 1.00 0.13 H new ATOM 0 HA ARG A 22 -18.035 -13.826 7.339 1.00 0.18 H new ATOM 0 HB2 ARG A 22 -17.098 -15.270 4.807 1.00 0.28 H new ATOM 0 HB3 ARG A 22 -17.177 -16.173 6.306 1.00 0.28 H new ATOM 0 HG2 ARG A 22 -19.628 -14.585 5.867 1.00 0.44 H new ATOM 0 HG3 ARG A 22 -19.326 -15.689 4.540 1.00 0.44 H new ATOM 0 HD2 ARG A 22 -19.009 -17.568 6.216 1.00 0.91 H new ATOM 0 HD3 ARG A 22 -19.402 -16.452 7.509 1.00 0.91 H new ATOM 0 HE ARG A 22 -21.725 -16.436 6.794 1.00 1.47 H new ATOM 0 HH11 ARG A 22 -20.160 -19.168 5.845 1.00 0.12 H new ATOM 0 HH12 ARG A 22 -21.126 -19.507 4.405 1.00 0.12 H new ATOM 0 HH21 ARG A 22 -22.672 -16.329 4.472 1.00 1.94 H new ATOM 0 HH22 ARG A 22 -22.574 -17.871 3.614 1.00 1.94 H new ATOM 332 N ARG A 23 -15.929 -14.243 8.553 1.00 0.17 N ATOM 333 CA ARG A 23 -14.669 -14.420 9.330 1.00 0.17 C ATOM 334 C ARG A 23 -13.473 -14.857 8.497 1.00 0.23 C ATOM 335 O ARG A 23 -13.548 -15.758 7.686 1.00 0.28 O ATOM 336 CB ARG A 23 -14.925 -15.531 10.353 1.00 0.20 C ATOM 337 CG ARG A 23 -14.557 -15.016 11.727 1.00 0.16 C ATOM 338 CD ARG A 23 -14.959 -16.041 12.792 1.00 0.18 C ATOM 339 NE ARG A 23 -14.272 -17.333 12.512 1.00 1.97 N ATOM 340 CZ ARG A 23 -12.980 -17.426 12.673 1.00 1.33 C ATOM 341 NH1 ARG A 23 -12.195 -17.013 11.716 1.00 2.84 N ATOM 342 NH2 ARG A 23 -12.518 -17.926 13.787 1.00 1.41 N ATOM 0 H ARG A 23 -16.769 -14.153 9.125 1.00 0.17 H new ATOM 0 HA ARG A 23 -14.424 -13.451 9.765 1.00 0.17 H new ATOM 0 HB2 ARG A 23 -15.972 -15.832 10.330 1.00 0.20 H new ATOM 0 HB3 ARG A 23 -14.334 -16.414 10.109 1.00 0.20 H new ATOM 0 HG2 ARG A 23 -13.485 -14.826 11.779 1.00 0.16 H new ATOM 0 HG3 ARG A 23 -15.058 -14.067 11.916 1.00 0.16 H new ATOM 0 HD2 ARG A 23 -14.688 -15.679 13.784 1.00 0.18 H new ATOM 0 HD3 ARG A 23 -16.040 -16.182 12.789 1.00 0.18 H new ATOM 0 HE ARG A 23 -14.809 -18.141 12.196 1.00 1.97 H new ATOM 0 HH11 ARG A 23 -12.594 -16.626 10.861 1.00 2.84 H new ATOM 0 HH12 ARG A 23 -11.183 -17.077 11.823 1.00 2.84 H new ATOM 0 HH21 ARG A 23 -13.164 -18.236 14.513 1.00 1.41 H new ATOM 0 HH22 ARG A 23 -11.511 -18.007 13.931 1.00 1.41 H new ATOM 356 N GLY A 24 -12.382 -14.214 8.758 1.00 0.26 N ATOM 357 CA GLY A 24 -11.130 -14.537 8.019 1.00 0.36 C ATOM 358 C GLY A 24 -11.072 -13.725 6.734 1.00 0.36 C ATOM 359 O GLY A 24 -10.011 -13.481 6.195 1.00 0.52 O ATOM 0 H GLY A 24 -12.296 -13.473 9.454 1.00 0.26 H new ATOM 0 HA2 GLY A 24 -10.262 -14.316 8.640 1.00 0.36 H new ATOM 0 HA3 GLY A 24 -11.095 -15.602 7.790 1.00 0.36 H new ATOM 363 N ASP A 25 -12.218 -13.319 6.268 1.00 0.24 N ATOM 364 CA ASP A 25 -12.228 -12.524 5.024 1.00 0.25 C ATOM 365 C ASP A 25 -11.440 -11.256 5.276 1.00 0.24 C ATOM 366 O ASP A 25 -11.811 -10.451 6.106 1.00 0.20 O ATOM 367 CB ASP A 25 -13.673 -12.160 4.677 1.00 0.27 C ATOM 368 CG ASP A 25 -14.174 -13.081 3.562 1.00 0.47 C ATOM 369 OD1 ASP A 25 -14.583 -14.178 3.906 1.00 0.55 O ATOM 370 OD2 ASP A 25 -14.116 -12.636 2.428 1.00 0.85 O ATOM 0 H ASP A 25 -13.129 -13.501 6.689 1.00 0.24 H new ATOM 0 HA ASP A 25 -11.789 -13.089 4.201 1.00 0.25 H new ATOM 0 HB2 ASP A 25 -14.307 -12.259 5.558 1.00 0.27 H new ATOM 0 HB3 ASP A 25 -13.731 -11.119 4.358 1.00 0.27 H new ATOM 375 N PHE A 26 -10.369 -11.090 4.567 1.00 0.28 N ATOM 376 CA PHE A 26 -9.573 -9.885 4.780 1.00 0.28 C ATOM 377 C PHE A 26 -10.252 -8.643 4.242 1.00 0.25 C ATOM 378 O PHE A 26 -10.332 -8.442 3.046 1.00 0.30 O ATOM 379 CB PHE A 26 -8.254 -10.069 4.043 1.00 0.37 C ATOM 380 CG PHE A 26 -7.583 -11.366 4.499 1.00 0.47 C ATOM 381 CD1 PHE A 26 -7.929 -12.576 3.924 1.00 0.44 C ATOM 382 CD2 PHE A 26 -6.619 -11.343 5.491 1.00 0.75 C ATOM 383 CE1 PHE A 26 -7.318 -13.744 4.337 1.00 0.71 C ATOM 384 CE2 PHE A 26 -6.011 -12.512 5.902 1.00 0.94 C ATOM 385 CZ PHE A 26 -6.360 -13.711 5.326 1.00 0.92 C ATOM 0 H PHE A 26 -10.021 -11.735 3.858 1.00 0.28 H new ATOM 0 HA PHE A 26 -9.435 -9.748 5.852 1.00 0.28 H new ATOM 0 HB2 PHE A 26 -8.429 -10.098 2.967 1.00 0.37 H new ATOM 0 HB3 PHE A 26 -7.597 -9.221 4.237 1.00 0.37 H new ATOM 0 HD1 PHE A 26 -8.680 -12.607 3.149 1.00 0.44 H new ATOM 0 HD2 PHE A 26 -6.340 -10.404 5.947 1.00 0.75 H new ATOM 0 HE1 PHE A 26 -7.592 -14.685 3.883 1.00 0.71 H new ATOM 0 HE2 PHE A 26 -5.260 -12.485 6.677 1.00 0.94 H new ATOM 0 HZ PHE A 26 -5.884 -14.625 5.649 1.00 0.92 H new ATOM 395 N ILE A 27 -10.731 -7.827 5.136 1.00 0.18 N ATOM 396 CA ILE A 27 -11.396 -6.604 4.683 1.00 0.19 C ATOM 397 C ILE A 27 -10.315 -5.662 4.171 1.00 0.24 C ATOM 398 O ILE A 27 -9.267 -5.567 4.775 1.00 0.38 O ATOM 399 CB ILE A 27 -12.149 -5.943 5.887 1.00 0.16 C ATOM 400 CG1 ILE A 27 -13.591 -5.764 5.530 1.00 0.14 C ATOM 401 CG2 ILE A 27 -11.572 -4.544 6.189 1.00 0.22 C ATOM 402 CD1 ILE A 27 -14.248 -7.135 5.677 1.00 0.12 C ATOM 0 H ILE A 27 -10.686 -7.961 6.146 1.00 0.18 H new ATOM 0 HA ILE A 27 -12.120 -6.821 3.898 1.00 0.19 H new ATOM 0 HB ILE A 27 -12.032 -6.590 6.756 1.00 0.16 H new ATOM 0 HG12 ILE A 27 -14.065 -5.034 6.186 1.00 0.14 H new ATOM 0 HG13 ILE A 27 -13.695 -5.391 4.511 1.00 0.14 H new ATOM 0 HG21 ILE A 27 -12.109 -4.102 7.028 1.00 0.22 H new ATOM 0 HG22 ILE A 27 -10.515 -4.633 6.441 1.00 0.22 H new ATOM 0 HG23 ILE A 27 -11.684 -3.907 5.311 1.00 0.22 H new ATOM 0 HD11 ILE A 27 -15.306 -7.060 5.427 1.00 0.12 H new ATOM 0 HD12 ILE A 27 -13.766 -7.844 5.004 1.00 0.12 H new ATOM 0 HD13 ILE A 27 -14.142 -7.481 6.705 1.00 0.12 H new ATOM 414 N HIS A 28 -10.544 -5.025 3.059 1.00 0.15 N ATOM 415 CA HIS A 28 -9.492 -4.106 2.570 1.00 0.15 C ATOM 416 C HIS A 28 -9.808 -2.728 3.059 1.00 0.12 C ATOM 417 O HIS A 28 -10.522 -1.995 2.428 1.00 0.12 O ATOM 418 CB HIS A 28 -9.435 -4.020 1.059 1.00 0.23 C ATOM 419 CG HIS A 28 -8.315 -3.017 0.781 1.00 0.50 C ATOM 420 ND1 HIS A 28 -8.438 -1.916 0.165 1.00 0.96 N ATOM 421 CD2 HIS A 28 -7.025 -3.013 1.268 1.00 0.46 C ATOM 422 CE1 HIS A 28 -7.347 -1.237 0.240 1.00 1.22 C ATOM 423 NE2 HIS A 28 -6.410 -1.875 0.917 1.00 0.90 N ATOM 0 H HIS A 28 -11.385 -5.098 2.486 1.00 0.15 H new ATOM 0 HA HIS A 28 -8.540 -4.490 2.936 1.00 0.15 H new ATOM 0 HB2 HIS A 28 -9.220 -4.991 0.613 1.00 0.23 H new ATOM 0 HB3 HIS A 28 -10.384 -3.682 0.643 1.00 0.23 H new ATOM 0 HD2 HIS A 28 -6.577 -3.808 1.846 1.00 0.46 H new ATOM 0 HE1 HIS A 28 -7.214 -0.260 -0.200 1.00 1.22 H new ATOM 0 HE2 HIS A 28 -5.456 -1.576 1.122 1.00 0.90 H new ATOM 431 N VAL A 29 -9.239 -2.397 4.152 1.00 0.18 N ATOM 432 CA VAL A 29 -9.497 -1.050 4.717 1.00 0.21 C ATOM 433 C VAL A 29 -9.049 0.044 3.766 1.00 0.19 C ATOM 434 O VAL A 29 -7.881 0.356 3.676 1.00 0.22 O ATOM 435 CB VAL A 29 -8.732 -0.917 6.036 1.00 0.24 C ATOM 436 CG1 VAL A 29 -9.235 0.313 6.793 1.00 0.27 C ATOM 437 CG2 VAL A 29 -8.991 -2.161 6.881 1.00 0.24 C ATOM 0 H VAL A 29 -8.605 -2.988 4.690 1.00 0.18 H new ATOM 0 HA VAL A 29 -10.569 -0.939 4.878 1.00 0.21 H new ATOM 0 HB VAL A 29 -7.666 -0.812 5.836 1.00 0.24 H new ATOM 0 HG11 VAL A 29 -8.691 0.409 7.733 1.00 0.27 H new ATOM 0 HG12 VAL A 29 -9.073 1.204 6.187 1.00 0.27 H new ATOM 0 HG13 VAL A 29 -10.300 0.203 6.999 1.00 0.27 H new ATOM 0 HG21 VAL A 29 -8.451 -2.079 7.824 1.00 0.24 H new ATOM 0 HG22 VAL A 29 -10.059 -2.249 7.081 1.00 0.24 H new ATOM 0 HG23 VAL A 29 -8.648 -3.044 6.342 1.00 0.24 H new ATOM 447 N MET A 30 -9.996 0.604 3.070 1.00 0.35 N ATOM 448 CA MET A 30 -9.647 1.686 2.119 1.00 0.37 C ATOM 449 C MET A 30 -9.037 2.841 2.890 1.00 0.52 C ATOM 450 O MET A 30 -8.132 3.501 2.421 1.00 0.66 O ATOM 451 CB MET A 30 -10.924 2.186 1.432 1.00 0.97 C ATOM 452 CG MET A 30 -10.625 2.495 -0.038 1.00 0.88 C ATOM 453 SD MET A 30 -9.979 1.151 -1.068 1.00 1.82 S ATOM 454 CE MET A 30 -11.548 0.294 -1.352 1.00 1.32 C ATOM 0 H MET A 30 -10.985 0.361 3.119 1.00 0.35 H new ATOM 0 HA MET A 30 -8.943 1.308 1.377 1.00 0.37 H new ATOM 0 HB2 MET A 30 -11.708 1.432 1.504 1.00 0.97 H new ATOM 0 HB3 MET A 30 -11.294 3.080 1.935 1.00 0.97 H new ATOM 0 HG2 MET A 30 -11.544 2.858 -0.498 1.00 0.88 H new ATOM 0 HG3 MET A 30 -9.908 3.315 -0.069 1.00 0.88 H new ATOM 0 HE1 MET A 30 -11.376 -0.582 -1.977 1.00 1.32 H new ATOM 0 HE2 MET A 30 -11.970 -0.018 -0.397 1.00 1.32 H new ATOM 0 HE3 MET A 30 -12.244 0.966 -1.854 1.00 1.32 H new ATOM 464 N ASP A 31 -9.554 3.051 4.073 1.00 0.78 N ATOM 465 CA ASP A 31 -9.040 4.154 4.924 1.00 1.27 C ATOM 466 C ASP A 31 -9.936 4.313 6.138 1.00 1.09 C ATOM 467 O ASP A 31 -11.135 4.462 6.001 1.00 1.03 O ATOM 468 CB ASP A 31 -9.082 5.466 4.129 1.00 1.83 C ATOM 469 CG ASP A 31 -10.348 5.503 3.275 1.00 1.37 C ATOM 470 OD1 ASP A 31 -11.234 4.726 3.586 1.00 2.84 O ATOM 471 OD2 ASP A 31 -10.358 6.308 2.357 1.00 1.55 O ATOM 0 H ASP A 31 -10.311 2.503 4.483 1.00 0.78 H new ATOM 0 HA ASP A 31 -8.020 3.924 5.232 1.00 1.27 H new ATOM 0 HB2 ASP A 31 -9.065 6.317 4.810 1.00 1.83 H new ATOM 0 HB3 ASP A 31 -8.200 5.548 3.494 1.00 1.83 H new ATOM 476 N ASN A 32 -9.362 4.279 7.303 1.00 1.03 N ATOM 477 CA ASN A 32 -10.217 4.429 8.501 1.00 0.86 C ATOM 478 C ASN A 32 -11.118 5.646 8.340 1.00 0.51 C ATOM 479 O ASN A 32 -10.661 6.771 8.377 1.00 0.36 O ATOM 480 CB ASN A 32 -9.330 4.613 9.742 1.00 0.99 C ATOM 481 CG ASN A 32 -8.164 5.551 9.415 1.00 1.03 C ATOM 482 OD1 ASN A 32 -7.187 5.612 10.134 1.00 2.75 O ATOM 483 ND2 ASN A 32 -8.227 6.293 8.344 1.00 1.98 N ATOM 0 H ASN A 32 -8.364 4.157 7.474 1.00 1.03 H new ATOM 0 HA ASN A 32 -10.832 3.537 8.619 1.00 0.86 H new ATOM 0 HB2 ASN A 32 -9.919 5.023 10.563 1.00 0.99 H new ATOM 0 HB3 ASN A 32 -8.949 3.647 10.074 1.00 0.99 H new ATOM 0 HD21 ASN A 32 -7.458 6.921 8.113 1.00 1.98 H new ATOM 0 HD22 ASN A 32 -9.046 6.245 7.738 1.00 1.98 H new ATOM 490 N SER A 33 -12.386 5.397 8.165 1.00 0.50 N ATOM 491 CA SER A 33 -13.330 6.521 7.998 1.00 0.47 C ATOM 492 C SER A 33 -13.912 6.917 9.338 1.00 0.42 C ATOM 493 O SER A 33 -13.672 8.001 9.835 1.00 0.70 O ATOM 494 CB SER A 33 -14.463 6.048 7.080 1.00 0.80 C ATOM 495 OG SER A 33 -13.809 5.730 5.861 1.00 2.08 O ATOM 0 H SER A 33 -12.802 4.466 8.131 1.00 0.50 H new ATOM 0 HA SER A 33 -12.814 7.382 7.572 1.00 0.47 H new ATOM 0 HB2 SER A 33 -14.977 5.181 7.495 1.00 0.80 H new ATOM 0 HB3 SER A 33 -15.213 6.826 6.939 1.00 0.80 H new ATOM 0 HG SER A 33 -14.478 5.567 5.164 1.00 2.08 H new ATOM 501 N ASP A 34 -14.664 6.020 9.896 1.00 0.54 N ATOM 502 CA ASP A 34 -15.285 6.292 11.207 1.00 0.47 C ATOM 503 C ASP A 34 -14.521 5.568 12.317 1.00 0.38 C ATOM 504 O ASP A 34 -13.776 4.645 12.062 1.00 0.34 O ATOM 505 CB ASP A 34 -16.714 5.738 11.174 1.00 0.46 C ATOM 506 CG ASP A 34 -17.695 6.882 10.909 1.00 0.56 C ATOM 507 OD1 ASP A 34 -17.423 7.622 9.978 1.00 0.63 O ATOM 508 OD2 ASP A 34 -18.662 6.949 11.650 1.00 0.59 O ATOM 0 H ASP A 34 -14.875 5.106 9.496 1.00 0.54 H new ATOM 0 HA ASP A 34 -15.272 7.365 11.401 1.00 0.47 H new ATOM 0 HB2 ASP A 34 -16.804 4.979 10.397 1.00 0.46 H new ATOM 0 HB3 ASP A 34 -16.950 5.253 12.121 1.00 0.46 H new ATOM 513 N PRO A 35 -14.704 6.013 13.530 1.00 0.43 N ATOM 514 CA PRO A 35 -14.028 5.396 14.680 1.00 0.42 C ATOM 515 C PRO A 35 -14.399 3.915 14.808 1.00 0.42 C ATOM 516 O PRO A 35 -13.550 3.051 14.733 1.00 0.45 O ATOM 517 CB PRO A 35 -14.581 6.164 15.894 1.00 0.48 C ATOM 518 CG PRO A 35 -15.730 7.067 15.376 1.00 0.59 C ATOM 519 CD PRO A 35 -15.566 7.167 13.865 1.00 0.54 C ATOM 0 HA PRO A 35 -12.943 5.445 14.588 1.00 0.42 H new ATOM 0 HB2 PRO A 35 -14.947 5.473 16.653 1.00 0.48 H new ATOM 0 HB3 PRO A 35 -13.799 6.764 16.359 1.00 0.48 H new ATOM 0 HG2 PRO A 35 -16.701 6.642 15.632 1.00 0.59 H new ATOM 0 HG3 PRO A 35 -15.683 8.054 15.836 1.00 0.59 H new ATOM 0 HD2 PRO A 35 -16.527 7.111 13.353 1.00 0.54 H new ATOM 0 HD3 PRO A 35 -15.104 8.110 13.574 1.00 0.54 H new ATOM 527 N ASN A 36 -15.672 3.657 14.990 1.00 0.41 N ATOM 528 CA ASN A 36 -16.126 2.245 15.125 1.00 0.41 C ATOM 529 C ASN A 36 -16.544 1.653 13.776 1.00 0.37 C ATOM 530 O ASN A 36 -16.877 0.488 13.691 1.00 0.46 O ATOM 531 CB ASN A 36 -17.341 2.217 16.062 1.00 0.44 C ATOM 532 CG ASN A 36 -17.924 0.799 16.091 1.00 0.44 C ATOM 533 OD1 ASN A 36 -19.126 0.612 16.101 1.00 0.48 O ATOM 534 ND2 ASN A 36 -17.110 -0.225 16.104 1.00 0.47 N ATOM 0 H ASN A 36 -16.408 4.360 15.050 1.00 0.41 H new ATOM 0 HA ASN A 36 -15.299 1.654 15.518 1.00 0.41 H new ATOM 0 HB2 ASN A 36 -17.048 2.523 17.066 1.00 0.44 H new ATOM 0 HB3 ASN A 36 -18.095 2.926 15.720 1.00 0.44 H new ATOM 0 HD21 ASN A 36 -17.484 -1.174 16.122 1.00 0.47 H new ATOM 0 HD22 ASN A 36 -16.101 -0.075 16.096 1.00 0.47 H new ATOM 541 N TRP A 37 -16.513 2.469 12.753 1.00 0.28 N ATOM 542 CA TRP A 37 -16.895 1.998 11.409 1.00 0.23 C ATOM 543 C TRP A 37 -15.818 2.424 10.430 1.00 0.20 C ATOM 544 O TRP A 37 -15.152 3.403 10.647 1.00 0.32 O ATOM 545 CB TRP A 37 -18.235 2.620 11.021 1.00 0.26 C ATOM 546 CG TRP A 37 -19.341 1.740 11.593 1.00 0.29 C ATOM 547 CD1 TRP A 37 -19.695 1.742 12.884 1.00 0.36 C ATOM 548 CD2 TRP A 37 -20.092 0.876 10.910 1.00 0.27 C ATOM 549 NE1 TRP A 37 -20.692 0.858 12.938 1.00 0.38 N ATOM 550 CE2 TRP A 37 -21.002 0.270 11.757 1.00 0.32 C ATOM 551 CE3 TRP A 37 -20.049 0.510 9.580 1.00 0.22 C ATOM 552 CZ2 TRP A 37 -21.867 -0.687 11.281 1.00 0.32 C ATOM 553 CZ3 TRP A 37 -20.917 -0.460 9.105 1.00 0.22 C ATOM 554 CH2 TRP A 37 -21.826 -1.054 9.955 1.00 0.26 C ATOM 0 H TRP A 37 -16.235 3.449 12.803 1.00 0.28 H new ATOM 0 HA TRP A 37 -16.994 0.913 11.396 1.00 0.23 H new ATOM 0 HB2 TRP A 37 -18.313 3.634 11.413 1.00 0.26 H new ATOM 0 HB3 TRP A 37 -18.324 2.689 9.937 1.00 0.26 H new ATOM 0 HD1 TRP A 37 -19.273 2.322 13.691 1.00 0.36 H new ATOM 0 HE1 TRP A 37 -21.185 0.640 13.804 1.00 0.38 H new ATOM 0 HE3 TRP A 37 -19.341 0.978 8.912 1.00 0.22 H new ATOM 0 HZ2 TRP A 37 -22.579 -1.151 11.948 1.00 0.32 H new ATOM 0 HZ3 TRP A 37 -20.882 -0.752 8.066 1.00 0.22 H new ATOM 0 HH2 TRP A 37 -22.505 -1.806 9.581 1.00 0.26 H new ATOM 565 N TRP A 38 -15.674 1.692 9.376 1.00 0.14 N ATOM 566 CA TRP A 38 -14.630 2.044 8.368 1.00 0.10 C ATOM 567 C TRP A 38 -15.083 1.722 6.945 1.00 0.10 C ATOM 568 O TRP A 38 -16.163 1.204 6.746 1.00 0.10 O ATOM 569 CB TRP A 38 -13.413 1.178 8.668 1.00 0.09 C ATOM 570 CG TRP A 38 -12.535 1.766 9.791 1.00 0.08 C ATOM 571 CD1 TRP A 38 -12.585 3.017 10.331 1.00 0.08 C ATOM 572 CD2 TRP A 38 -11.553 1.088 10.347 1.00 0.11 C ATOM 573 NE1 TRP A 38 -11.582 2.998 11.220 1.00 0.12 N ATOM 574 CE2 TRP A 38 -10.885 1.839 11.284 1.00 0.15 C ATOM 575 CE3 TRP A 38 -11.146 -0.184 10.037 1.00 0.16 C ATOM 576 CZ2 TRP A 38 -9.785 1.308 11.917 1.00 0.27 C ATOM 577 CZ3 TRP A 38 -10.042 -0.716 10.666 1.00 0.28 C ATOM 578 CH2 TRP A 38 -9.362 0.032 11.607 1.00 0.33 C ATOM 0 H TRP A 38 -16.228 0.864 9.159 1.00 0.14 H new ATOM 0 HA TRP A 38 -14.423 3.112 8.431 1.00 0.10 H new ATOM 0 HB2 TRP A 38 -13.743 0.179 8.954 1.00 0.09 H new ATOM 0 HB3 TRP A 38 -12.816 1.070 7.763 1.00 0.09 H new ATOM 0 HD1 TRP A 38 -13.265 3.824 10.100 1.00 0.08 H new ATOM 0 HE1 TRP A 38 -11.359 3.801 11.808 1.00 0.12 H new ATOM 0 HE3 TRP A 38 -11.687 -0.765 9.305 1.00 0.16 H new ATOM 0 HZ2 TRP A 38 -9.253 1.889 12.656 1.00 0.27 H new ATOM 0 HZ3 TRP A 38 -9.709 -1.715 10.424 1.00 0.28 H new ATOM 0 HH2 TRP A 38 -8.496 -0.383 12.102 1.00 0.33 H new ATOM 589 N LYS A 39 -14.240 2.040 5.984 1.00 0.10 N ATOM 590 CA LYS A 39 -14.589 1.760 4.566 1.00 0.09 C ATOM 591 C LYS A 39 -13.566 0.786 4.017 1.00 0.09 C ATOM 592 O LYS A 39 -12.383 0.942 4.243 1.00 0.25 O ATOM 593 CB LYS A 39 -14.529 3.059 3.754 1.00 0.13 C ATOM 594 CG LYS A 39 -14.875 2.729 2.283 1.00 0.35 C ATOM 595 CD LYS A 39 -16.028 3.604 1.743 1.00 0.89 C ATOM 596 CE LYS A 39 -16.951 2.735 0.880 1.00 0.97 C ATOM 597 NZ LYS A 39 -16.161 1.769 0.066 1.00 3.32 N ATOM 0 H LYS A 39 -13.331 2.479 6.129 1.00 0.10 H new ATOM 0 HA LYS A 39 -15.594 1.344 4.501 1.00 0.09 H new ATOM 0 HB2 LYS A 39 -15.232 3.790 4.154 1.00 0.13 H new ATOM 0 HB3 LYS A 39 -13.535 3.502 3.820 1.00 0.13 H new ATOM 0 HG2 LYS A 39 -13.991 2.874 1.663 1.00 0.35 H new ATOM 0 HG3 LYS A 39 -15.152 1.678 2.204 1.00 0.35 H new ATOM 0 HD2 LYS A 39 -16.587 4.042 2.570 1.00 0.89 H new ATOM 0 HD3 LYS A 39 -15.630 4.430 1.154 1.00 0.89 H new ATOM 0 HE2 LYS A 39 -17.649 2.194 1.518 1.00 0.97 H new ATOM 0 HE3 LYS A 39 -17.546 3.370 0.223 1.00 0.97 H new ATOM 0 HZ1 LYS A 39 -16.697 1.516 -0.789 1.00 3.32 H new ATOM 0 HZ2 LYS A 39 -15.257 2.204 -0.208 1.00 3.32 H new ATOM 0 HZ3 LYS A 39 -15.977 0.912 0.626 1.00 3.32 H new ATOM 611 N GLY A 40 -14.018 -0.201 3.302 1.00 0.10 N ATOM 612 CA GLY A 40 -13.054 -1.158 2.766 1.00 0.10 C ATOM 613 C GLY A 40 -13.720 -1.994 1.710 1.00 0.11 C ATOM 614 O GLY A 40 -14.637 -1.554 1.042 1.00 0.11 O ATOM 0 H GLY A 40 -14.997 -0.375 3.075 1.00 0.10 H new ATOM 0 HA2 GLY A 40 -12.198 -0.632 2.343 1.00 0.10 H new ATOM 0 HA3 GLY A 40 -12.674 -1.795 3.565 1.00 0.10 H new ATOM 618 N ALA A 41 -13.258 -3.181 1.581 1.00 0.13 N ATOM 619 CA ALA A 41 -13.857 -4.050 0.573 1.00 0.15 C ATOM 620 C ALA A 41 -13.522 -5.513 0.815 1.00 0.18 C ATOM 621 O ALA A 41 -12.754 -5.842 1.697 1.00 0.16 O ATOM 622 CB ALA A 41 -13.288 -3.596 -0.759 1.00 0.15 C ATOM 0 H ALA A 41 -12.497 -3.586 2.126 1.00 0.13 H new ATOM 0 HA ALA A 41 -14.944 -3.977 0.603 1.00 0.15 H new ATOM 0 HB1 ALA A 41 -13.700 -4.211 -1.559 1.00 0.15 H new ATOM 0 HB2 ALA A 41 -13.552 -2.552 -0.931 1.00 0.15 H new ATOM 0 HB3 ALA A 41 -12.203 -3.698 -0.745 1.00 0.15 H new ATOM 628 N CYS A 42 -14.112 -6.367 0.029 1.00 0.22 N ATOM 629 CA CYS A 42 -13.835 -7.815 0.208 1.00 0.26 C ATOM 630 C CYS A 42 -14.410 -8.655 -0.927 1.00 0.33 C ATOM 631 O CYS A 42 -13.775 -8.845 -1.942 1.00 0.40 O ATOM 632 CB CYS A 42 -14.496 -8.260 1.508 1.00 0.22 C ATOM 633 SG CYS A 42 -14.581 -10.039 1.828 1.00 0.32 S ATOM 0 H CYS A 42 -14.764 -6.130 -0.718 1.00 0.22 H new ATOM 0 HA CYS A 42 -12.755 -7.958 0.221 1.00 0.26 H new ATOM 0 HB2 CYS A 42 -13.961 -7.793 2.335 1.00 0.22 H new ATOM 0 HB3 CYS A 42 -15.512 -7.866 1.522 1.00 0.22 H new ATOM 0 HG CYS A 42 -13.406 -10.474 2.174 1.00 0.32 H new ATOM 639 N HIS A 43 -15.605 -9.157 -0.727 1.00 0.36 N ATOM 640 CA HIS A 43 -16.231 -9.989 -1.789 1.00 0.42 C ATOM 641 C HIS A 43 -16.386 -9.198 -3.085 1.00 0.48 C ATOM 642 O HIS A 43 -17.457 -8.731 -3.414 1.00 0.50 O ATOM 643 CB HIS A 43 -17.611 -10.465 -1.314 1.00 0.46 C ATOM 644 CG HIS A 43 -18.419 -9.284 -0.788 1.00 0.48 C ATOM 645 ND1 HIS A 43 -19.380 -8.727 -1.401 1.00 0.77 N ATOM 646 CD2 HIS A 43 -18.311 -8.598 0.404 1.00 0.41 C ATOM 647 CE1 HIS A 43 -19.870 -7.774 -0.705 1.00 0.81 C ATOM 648 NE2 HIS A 43 -19.242 -7.629 0.453 1.00 0.61 N ATOM 0 H HIS A 43 -16.164 -9.026 0.116 1.00 0.36 H new ATOM 0 HA HIS A 43 -15.585 -10.845 -1.983 1.00 0.42 H new ATOM 0 HB2 HIS A 43 -18.143 -10.942 -2.137 1.00 0.46 H new ATOM 0 HB3 HIS A 43 -17.496 -11.215 -0.531 1.00 0.46 H new ATOM 0 HD1 HIS A 43 -19.716 -9.002 -2.324 1.00 0.77 H new ATOM 0 HD2 HIS A 43 -17.589 -8.807 1.179 1.00 0.41 H new ATOM 0 HE1 HIS A 43 -20.699 -7.159 -1.023 1.00 0.81 H new ATOM 656 N GLY A 44 -15.295 -9.071 -3.791 1.00 0.53 N ATOM 657 CA GLY A 44 -15.314 -8.323 -5.079 1.00 0.58 C ATOM 658 C GLY A 44 -16.150 -7.047 -4.979 1.00 0.49 C ATOM 659 O GLY A 44 -16.587 -6.523 -5.984 1.00 0.53 O ATOM 0 H GLY A 44 -14.387 -9.455 -3.529 1.00 0.53 H new ATOM 0 HA2 GLY A 44 -14.294 -8.068 -5.367 1.00 0.58 H new ATOM 0 HA3 GLY A 44 -15.717 -8.962 -5.865 1.00 0.58 H new ATOM 663 N GLN A 45 -16.361 -6.560 -3.782 1.00 0.36 N ATOM 664 CA GLN A 45 -17.171 -5.317 -3.656 1.00 0.27 C ATOM 665 C GLN A 45 -16.726 -4.471 -2.469 1.00 0.22 C ATOM 666 O GLN A 45 -16.212 -4.984 -1.496 1.00 0.14 O ATOM 667 CB GLN A 45 -18.638 -5.718 -3.454 1.00 0.26 C ATOM 668 CG GLN A 45 -19.287 -5.955 -4.823 1.00 0.95 C ATOM 669 CD GLN A 45 -20.785 -6.210 -4.648 1.00 0.62 C ATOM 670 OE1 GLN A 45 -21.261 -6.471 -3.561 1.00 0.39 O ATOM 671 NE2 GLN A 45 -21.561 -6.140 -5.695 1.00 1.14 N ATOM 0 H GLN A 45 -16.016 -6.959 -2.909 1.00 0.36 H new ATOM 0 HA GLN A 45 -17.039 -4.724 -4.561 1.00 0.27 H new ATOM 0 HB2 GLN A 45 -18.701 -6.621 -2.847 1.00 0.26 H new ATOM 0 HB3 GLN A 45 -19.171 -4.934 -2.916 1.00 0.26 H new ATOM 0 HG2 GLN A 45 -19.129 -5.089 -5.466 1.00 0.95 H new ATOM 0 HG3 GLN A 45 -18.819 -6.807 -5.315 1.00 0.95 H new ATOM 0 HE21 GLN A 45 -21.165 -5.921 -6.609 1.00 1.14 H new ATOM 0 HE22 GLN A 45 -22.563 -6.304 -5.599 1.00 1.14 H new ATOM 680 N THR A 46 -16.927 -3.184 -2.581 1.00 0.27 N ATOM 681 CA THR A 46 -16.530 -2.285 -1.480 1.00 0.23 C ATOM 682 C THR A 46 -17.723 -1.994 -0.582 1.00 0.19 C ATOM 683 O THR A 46 -18.814 -2.474 -0.818 1.00 0.19 O ATOM 684 CB THR A 46 -16.083 -0.960 -2.071 1.00 0.30 C ATOM 685 OG1 THR A 46 -16.912 -0.742 -3.198 1.00 0.35 O ATOM 686 CG2 THR A 46 -14.669 -1.041 -2.632 1.00 0.23 C ATOM 0 H THR A 46 -17.349 -2.726 -3.389 1.00 0.27 H new ATOM 0 HA THR A 46 -15.734 -2.762 -0.908 1.00 0.23 H new ATOM 0 HB THR A 46 -16.131 -0.191 -1.300 1.00 0.30 H new ATOM 0 HG1 THR A 46 -16.669 0.107 -3.623 1.00 0.35 H new ATOM 0 HG21 THR A 46 -14.386 -0.073 -3.046 1.00 0.23 H new ATOM 0 HG22 THR A 46 -13.976 -1.312 -1.835 1.00 0.23 H new ATOM 0 HG23 THR A 46 -14.632 -1.796 -3.417 1.00 0.23 H new ATOM 694 N GLY A 47 -17.499 -1.199 0.424 1.00 0.20 N ATOM 695 CA GLY A 47 -18.622 -0.868 1.349 1.00 0.22 C ATOM 696 C GLY A 47 -18.105 -0.567 2.757 1.00 0.21 C ATOM 697 O GLY A 47 -16.918 -0.596 3.010 1.00 0.37 O ATOM 0 H GLY A 47 -16.602 -0.768 0.646 1.00 0.20 H new ATOM 0 HA2 GLY A 47 -19.170 -0.006 0.967 1.00 0.22 H new ATOM 0 HA3 GLY A 47 -19.324 -1.701 1.386 1.00 0.22 H new ATOM 701 N MET A 48 -19.022 -0.285 3.641 1.00 0.06 N ATOM 702 CA MET A 48 -18.639 0.026 5.044 1.00 0.09 C ATOM 703 C MET A 48 -18.903 -1.165 5.953 1.00 0.10 C ATOM 704 O MET A 48 -19.831 -1.920 5.752 1.00 0.15 O ATOM 705 CB MET A 48 -19.496 1.206 5.502 1.00 0.24 C ATOM 706 CG MET A 48 -19.211 2.400 4.591 1.00 0.33 C ATOM 707 SD MET A 48 -19.906 3.998 5.071 1.00 0.34 S ATOM 708 CE MET A 48 -18.496 4.568 6.051 1.00 0.44 C ATOM 0 H MET A 48 -20.024 -0.257 3.450 1.00 0.06 H new ATOM 0 HA MET A 48 -17.576 0.262 5.094 1.00 0.09 H new ATOM 0 HB2 MET A 48 -20.553 0.944 5.462 1.00 0.24 H new ATOM 0 HB3 MET A 48 -19.269 1.458 6.538 1.00 0.24 H new ATOM 0 HG2 MET A 48 -18.130 2.513 4.512 1.00 0.33 H new ATOM 0 HG3 MET A 48 -19.579 2.158 3.594 1.00 0.33 H new ATOM 0 HE1 MET A 48 -18.710 5.558 6.454 1.00 0.44 H new ATOM 0 HE2 MET A 48 -18.318 3.873 6.871 1.00 0.44 H new ATOM 0 HE3 MET A 48 -17.610 4.617 5.419 1.00 0.44 H new ATOM 718 N PHE A 49 -18.074 -1.304 6.942 1.00 0.11 N ATOM 719 CA PHE A 49 -18.238 -2.427 7.888 1.00 0.20 C ATOM 720 C PHE A 49 -17.734 -1.989 9.266 1.00 0.18 C ATOM 721 O PHE A 49 -16.843 -1.165 9.347 1.00 0.17 O ATOM 722 CB PHE A 49 -17.367 -3.595 7.396 1.00 0.23 C ATOM 723 CG PHE A 49 -15.908 -3.145 7.371 1.00 0.18 C ATOM 724 CD1 PHE A 49 -15.496 -2.177 6.480 1.00 0.17 C ATOM 725 CD2 PHE A 49 -15.000 -3.619 8.303 1.00 0.20 C ATOM 726 CE1 PHE A 49 -14.219 -1.689 6.532 1.00 0.16 C ATOM 727 CE2 PHE A 49 -13.741 -3.116 8.347 1.00 0.19 C ATOM 728 CZ PHE A 49 -13.343 -2.162 7.468 1.00 0.16 C ATOM 0 H PHE A 49 -17.287 -0.684 7.135 1.00 0.11 H new ATOM 0 HA PHE A 49 -19.285 -2.725 7.951 1.00 0.20 H new ATOM 0 HB2 PHE A 49 -17.485 -4.457 8.053 1.00 0.23 H new ATOM 0 HB3 PHE A 49 -17.683 -3.908 6.401 1.00 0.23 H new ATOM 0 HD1 PHE A 49 -16.185 -1.802 5.737 1.00 0.17 H new ATOM 0 HD2 PHE A 49 -15.295 -4.392 8.997 1.00 0.20 H new ATOM 0 HE1 PHE A 49 -13.903 -0.929 5.833 1.00 0.16 H new ATOM 0 HE2 PHE A 49 -13.047 -3.479 9.091 1.00 0.19 H new ATOM 0 HZ PHE A 49 -12.335 -1.777 7.508 1.00 0.16 H new ATOM 738 N PRO A 50 -18.292 -2.518 10.333 1.00 0.22 N ATOM 739 CA PRO A 50 -17.840 -2.128 11.668 1.00 0.25 C ATOM 740 C PRO A 50 -16.360 -2.458 11.851 1.00 0.17 C ATOM 741 O PRO A 50 -15.918 -3.547 11.544 1.00 0.17 O ATOM 742 CB PRO A 50 -18.694 -2.956 12.637 1.00 0.35 C ATOM 743 CG PRO A 50 -19.676 -3.802 11.788 1.00 0.34 C ATOM 744 CD PRO A 50 -19.378 -3.521 10.313 1.00 0.28 C ATOM 0 HA PRO A 50 -17.948 -1.057 11.837 1.00 0.25 H new ATOM 0 HB2 PRO A 50 -18.063 -3.601 13.249 1.00 0.35 H new ATOM 0 HB3 PRO A 50 -19.240 -2.304 13.319 1.00 0.35 H new ATOM 0 HG2 PRO A 50 -19.555 -4.863 12.007 1.00 0.34 H new ATOM 0 HG3 PRO A 50 -20.708 -3.543 12.026 1.00 0.34 H new ATOM 0 HD2 PRO A 50 -19.070 -4.427 9.792 1.00 0.28 H new ATOM 0 HD3 PRO A 50 -20.259 -3.140 9.797 1.00 0.28 H new ATOM 752 N ARG A 51 -15.615 -1.508 12.328 1.00 0.24 N ATOM 753 CA ARG A 51 -14.167 -1.757 12.532 1.00 0.24 C ATOM 754 C ARG A 51 -13.974 -2.894 13.542 1.00 0.25 C ATOM 755 O ARG A 51 -13.285 -3.851 13.285 1.00 0.81 O ATOM 756 CB ARG A 51 -13.544 -0.450 13.079 1.00 0.45 C ATOM 757 CG ARG A 51 -12.433 -0.726 14.118 1.00 0.83 C ATOM 758 CD ARG A 51 -11.373 -1.683 13.557 1.00 1.93 C ATOM 759 NE ARG A 51 -10.021 -1.132 13.862 1.00 2.95 N ATOM 760 CZ ARG A 51 -9.031 -1.948 14.124 1.00 3.55 C ATOM 761 NH1 ARG A 51 -8.394 -2.509 13.132 1.00 4.17 N ATOM 762 NH2 ARG A 51 -8.705 -2.167 15.368 1.00 3.68 N ATOM 0 H ARG A 51 -15.942 -0.576 12.584 1.00 0.24 H new ATOM 0 HA ARG A 51 -13.688 -2.046 11.597 1.00 0.24 H new ATOM 0 HB2 ARG A 51 -13.131 0.128 12.252 1.00 0.45 H new ATOM 0 HB3 ARG A 51 -14.324 0.159 13.536 1.00 0.45 H new ATOM 0 HG2 ARG A 51 -11.962 0.213 14.408 1.00 0.83 H new ATOM 0 HG3 ARG A 51 -12.872 -1.154 15.019 1.00 0.83 H new ATOM 0 HD2 ARG A 51 -11.486 -2.673 13.999 1.00 1.93 H new ATOM 0 HD3 ARG A 51 -11.500 -1.798 12.481 1.00 1.93 H new ATOM 0 HE ARG A 51 -9.868 -0.124 13.866 1.00 2.95 H new ATOM 0 HH11 ARG A 51 -8.670 -2.309 12.171 1.00 4.17 H new ATOM 0 HH12 ARG A 51 -7.620 -3.147 13.318 1.00 4.17 H new ATOM 0 HH21 ARG A 51 -9.219 -1.706 16.119 1.00 3.68 H new ATOM 0 HH22 ARG A 51 -7.936 -2.800 15.590 1.00 3.68 H new ATOM 776 N ASN A 52 -14.615 -2.778 14.667 1.00 0.48 N ATOM 777 CA ASN A 52 -14.475 -3.838 15.701 1.00 0.35 C ATOM 778 C ASN A 52 -14.954 -5.211 15.235 1.00 0.27 C ATOM 779 O ASN A 52 -15.038 -6.125 16.032 1.00 0.29 O ATOM 780 CB ASN A 52 -15.297 -3.416 16.925 1.00 0.40 C ATOM 781 CG ASN A 52 -14.371 -2.830 17.992 1.00 0.81 C ATOM 782 OD1 ASN A 52 -14.075 -3.464 18.987 1.00 1.08 O ATOM 783 ND2 ASN A 52 -13.900 -1.625 17.831 1.00 3.14 N ATOM 0 H ASN A 52 -15.227 -2.001 14.916 1.00 0.48 H new ATOM 0 HA ASN A 52 -13.414 -3.938 15.928 1.00 0.35 H new ATOM 0 HB2 ASN A 52 -16.046 -2.679 16.635 1.00 0.40 H new ATOM 0 HB3 ASN A 52 -15.834 -4.275 17.328 1.00 0.40 H new ATOM 0 HD21 ASN A 52 -13.287 -1.219 18.537 1.00 3.14 H new ATOM 0 HD22 ASN A 52 -14.145 -1.089 16.999 1.00 3.14 H new ATOM 790 N TYR A 53 -15.245 -5.340 13.972 1.00 0.29 N ATOM 791 CA TYR A 53 -15.713 -6.662 13.467 1.00 0.26 C ATOM 792 C TYR A 53 -14.586 -7.334 12.704 1.00 0.19 C ATOM 793 O TYR A 53 -14.745 -8.400 12.146 1.00 0.29 O ATOM 794 CB TYR A 53 -16.908 -6.464 12.532 1.00 0.35 C ATOM 795 CG TYR A 53 -18.170 -6.900 13.258 1.00 0.37 C ATOM 796 CD1 TYR A 53 -18.614 -6.212 14.367 1.00 0.38 C ATOM 797 CD2 TYR A 53 -18.887 -7.985 12.806 1.00 0.39 C ATOM 798 CE1 TYR A 53 -19.766 -6.603 15.013 1.00 0.40 C ATOM 799 CE2 TYR A 53 -20.035 -8.375 13.449 1.00 0.42 C ATOM 800 CZ TYR A 53 -20.487 -7.687 14.560 1.00 0.43 C ATOM 801 OH TYR A 53 -21.640 -8.079 15.210 1.00 0.46 O ATOM 0 H TYR A 53 -15.181 -4.599 13.274 1.00 0.29 H new ATOM 0 HA TYR A 53 -16.013 -7.286 14.309 1.00 0.26 H new ATOM 0 HB2 TYR A 53 -16.985 -5.419 12.234 1.00 0.35 H new ATOM 0 HB3 TYR A 53 -16.776 -7.047 11.620 1.00 0.35 H new ATOM 0 HD1 TYR A 53 -18.056 -5.362 14.731 1.00 0.38 H new ATOM 0 HD2 TYR A 53 -18.544 -8.532 11.940 1.00 0.39 H new ATOM 0 HE1 TYR A 53 -20.107 -6.057 15.880 1.00 0.40 H new ATOM 0 HE2 TYR A 53 -20.590 -9.227 13.084 1.00 0.42 H new ATOM 0 HH TYR A 53 -22.022 -8.859 14.757 1.00 0.46 H new ATOM 811 N VAL A 54 -13.458 -6.680 12.713 1.00 0.08 N ATOM 812 CA VAL A 54 -12.268 -7.224 12.008 1.00 0.10 C ATOM 813 C VAL A 54 -11.058 -7.106 12.922 1.00 0.10 C ATOM 814 O VAL A 54 -11.154 -6.552 14.000 1.00 0.05 O ATOM 815 CB VAL A 54 -11.993 -6.398 10.753 1.00 0.11 C ATOM 816 CG1 VAL A 54 -13.069 -6.680 9.697 1.00 0.14 C ATOM 817 CG2 VAL A 54 -11.987 -4.907 11.094 1.00 0.12 C ATOM 0 H VAL A 54 -13.310 -5.786 13.182 1.00 0.08 H new ATOM 0 HA VAL A 54 -12.453 -8.264 11.740 1.00 0.10 H new ATOM 0 HB VAL A 54 -11.016 -6.676 10.357 1.00 0.11 H new ATOM 0 HG11 VAL A 54 -12.867 -6.088 8.805 1.00 0.14 H new ATOM 0 HG12 VAL A 54 -13.058 -7.739 9.440 1.00 0.14 H new ATOM 0 HG13 VAL A 54 -14.048 -6.414 10.095 1.00 0.14 H new ATOM 0 HG21 VAL A 54 -11.790 -4.328 10.192 1.00 0.12 H new ATOM 0 HG22 VAL A 54 -12.957 -4.623 11.503 1.00 0.12 H new ATOM 0 HG23 VAL A 54 -11.210 -4.705 11.831 1.00 0.12 H new ATOM 827 N THR A 55 -9.950 -7.630 12.491 1.00 0.19 N ATOM 828 CA THR A 55 -8.736 -7.544 13.328 1.00 0.21 C ATOM 829 C THR A 55 -7.520 -7.337 12.412 1.00 0.13 C ATOM 830 O THR A 55 -7.360 -8.066 11.454 1.00 0.22 O ATOM 831 CB THR A 55 -8.600 -8.866 14.073 1.00 0.27 C ATOM 832 OG1 THR A 55 -7.207 -9.093 14.199 1.00 0.32 O ATOM 833 CG2 THR A 55 -9.107 -10.008 13.202 1.00 0.24 C ATOM 0 H THR A 55 -9.836 -8.111 11.599 1.00 0.19 H new ATOM 0 HA THR A 55 -8.798 -6.716 14.034 1.00 0.21 H new ATOM 0 HB THR A 55 -9.144 -8.825 15.016 1.00 0.27 H new ATOM 0 HG1 THR A 55 -7.055 -9.936 14.676 1.00 0.32 H new ATOM 0 HG21 THR A 55 -9.006 -10.950 13.742 1.00 0.24 H new ATOM 0 HG22 THR A 55 -10.156 -9.841 12.957 1.00 0.24 H new ATOM 0 HG23 THR A 55 -8.522 -10.052 12.283 1.00 0.24 H new