USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 443 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 CYS SG : rot 180:sc= -1.07 USER MOD Single : A 6 CYS SG : rot 100:sc= -0.376 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.03 K(o=-1,f=-7.5!) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 23 LYS NZ :NH3+ -130:sc= 0.0804 (180deg=-1.31) USER MOD Single : A 29 THR OG1 : rot 30:sc= 0.511 USER MOD Single : A 31 THR OG1 : rot -45:sc= 0.343 USER MOD Single : A 32 ASN : amide:sc= -0.54 K(o=-0.54,f=-1.8) USER MOD Single : A 33 GLN : amide:sc= -0.458 X(o=-0.46,f=-0.24) USER MOD Single : A 37 ASN :FLIP amide:sc= -0.0257 F(o=-1,f=-0.026) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl -159:sc= -0.146 (180deg=-0.695) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= -0.874 USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 18.426 -5.100 7.490 1.00 4.79 N ATOM 2 CA MET A 1 17.615 -3.930 7.911 1.00 4.21 C ATOM 3 C MET A 1 17.249 -3.059 6.713 1.00 3.37 C ATOM 4 O MET A 1 18.057 -2.257 6.244 1.00 3.30 O ATOM 5 CB MET A 1 18.384 -3.100 8.943 1.00 4.68 C ATOM 6 CG MET A 1 17.631 -1.867 9.417 1.00 5.37 C ATOM 7 SD MET A 1 16.041 -2.274 10.164 1.00 6.01 S ATOM 8 CE MET A 1 15.419 -0.639 10.548 1.00 6.48 C ATOM 0 H1 MET A 1 18.662 -5.677 8.323 1.00 4.79 H new ATOM 0 H2 MET A 1 17.883 -5.674 6.814 1.00 4.79 H new ATOM 0 H3 MET A 1 19.302 -4.770 7.038 1.00 4.79 H new ATOM 0 HA MET A 1 16.694 -4.300 8.361 1.00 4.21 H new ATOM 0 HB2 MET A 1 18.614 -3.728 9.804 1.00 4.68 H new ATOM 0 HB3 MET A 1 19.336 -2.790 8.511 1.00 4.68 H new ATOM 0 HG2 MET A 1 18.242 -1.328 10.141 1.00 5.37 H new ATOM 0 HG3 MET A 1 17.471 -1.196 8.573 1.00 5.37 H new ATOM 0 HE1 MET A 1 14.439 -0.724 11.017 1.00 6.48 H new ATOM 0 HE2 MET A 1 16.106 -0.139 11.231 1.00 6.48 H new ATOM 0 HE3 MET A 1 15.333 -0.058 9.630 1.00 6.48 H new ATOM 20 N ASP A 2 16.026 -3.226 6.221 1.00 3.29 N ATOM 21 CA ASP A 2 15.547 -2.458 5.078 1.00 2.98 C ATOM 22 C ASP A 2 14.024 -2.503 4.998 1.00 2.28 C ATOM 23 O ASP A 2 13.419 -3.569 5.113 1.00 2.90 O ATOM 24 CB ASP A 2 16.155 -2.998 3.782 1.00 3.87 C ATOM 25 CG ASP A 2 15.727 -2.200 2.566 1.00 4.47 C ATOM 26 OD1 ASP A 2 16.328 -1.134 2.313 1.00 5.10 O ATOM 27 OD2 ASP A 2 14.793 -2.642 1.864 1.00 4.70 O ATOM 0 H ASP A 2 15.347 -3.888 6.597 1.00 3.29 H new ATOM 0 HA ASP A 2 15.857 -1.421 5.210 1.00 2.98 H new ATOM 0 HB2 ASP A 2 17.242 -2.982 3.860 1.00 3.87 H new ATOM 0 HB3 ASP A 2 15.860 -4.039 3.652 1.00 3.87 H new ATOM 32 N GLN A 3 13.412 -1.340 4.801 1.00 1.47 N ATOM 33 CA GLN A 3 11.959 -1.246 4.707 1.00 1.12 C ATOM 34 C GLN A 3 11.545 -0.365 3.526 1.00 0.86 C ATOM 35 O GLN A 3 11.353 0.841 3.687 1.00 0.94 O ATOM 36 CB GLN A 3 11.380 -0.683 6.006 1.00 1.48 C ATOM 37 CG GLN A 3 11.727 -1.505 7.236 1.00 2.21 C ATOM 38 CD GLN A 3 11.133 -0.934 8.508 1.00 2.72 C ATOM 39 OE1 GLN A 3 10.016 -1.274 8.893 1.00 3.01 O ATOM 40 NE2 GLN A 3 11.882 -0.057 9.169 1.00 3.44 N ATOM 0 H GLN A 3 13.899 -0.449 4.703 1.00 1.47 H new ATOM 0 HA GLN A 3 11.564 -2.249 4.545 1.00 1.12 H new ATOM 0 HB2 GLN A 3 11.745 0.335 6.145 1.00 1.48 H new ATOM 0 HB3 GLN A 3 10.296 -0.623 5.914 1.00 1.48 H new ATOM 0 HG2 GLN A 3 11.369 -2.525 7.099 1.00 2.21 H new ATOM 0 HG3 GLN A 3 12.811 -1.559 7.338 1.00 2.21 H new ATOM 0 HE21 GLN A 3 12.804 0.197 8.813 1.00 3.44 H new ATOM 0 HE22 GLN A 3 11.535 0.362 10.032 1.00 3.44 H new ATOM 49 N PRO A 4 11.408 -0.953 2.321 1.00 0.68 N ATOM 50 CA PRO A 4 11.013 -0.208 1.119 1.00 0.55 C ATOM 51 C PRO A 4 9.693 0.530 1.306 1.00 0.44 C ATOM 52 O PRO A 4 8.890 0.177 2.171 1.00 0.44 O ATOM 53 CB PRO A 4 10.871 -1.293 0.049 1.00 0.70 C ATOM 54 CG PRO A 4 11.711 -2.422 0.534 1.00 0.93 C ATOM 55 CD PRO A 4 11.629 -2.382 2.033 1.00 0.81 C ATOM 0 HA PRO A 4 11.740 0.563 0.864 1.00 0.55 H new ATOM 0 HB2 PRO A 4 9.831 -1.597 -0.070 1.00 0.70 H new ATOM 0 HB3 PRO A 4 11.212 -0.936 -0.923 1.00 0.70 H new ATOM 0 HG2 PRO A 4 11.346 -3.374 0.148 1.00 0.93 H new ATOM 0 HG3 PRO A 4 12.742 -2.315 0.196 1.00 0.93 H new ATOM 0 HD2 PRO A 4 10.813 -2.999 2.408 1.00 0.81 H new ATOM 0 HD3 PRO A 4 12.545 -2.749 2.496 1.00 0.81 H new ATOM 63 N CYS A 5 9.469 1.553 0.487 1.00 0.39 N ATOM 64 CA CYS A 5 8.246 2.341 0.571 1.00 0.35 C ATOM 65 C CYS A 5 7.637 2.566 -0.808 1.00 0.30 C ATOM 66 O CYS A 5 8.280 2.324 -1.831 1.00 0.41 O ATOM 67 CB CYS A 5 8.530 3.686 1.240 1.00 0.46 C ATOM 68 SG CYS A 5 9.233 3.550 2.900 1.00 1.34 S ATOM 0 H CYS A 5 10.117 1.855 -0.240 1.00 0.39 H new ATOM 0 HA CYS A 5 7.529 1.783 1.173 1.00 0.35 H new ATOM 0 HB2 CYS A 5 9.216 4.255 0.612 1.00 0.46 H new ATOM 0 HB3 CYS A 5 7.602 4.255 1.295 1.00 0.46 H new ATOM 0 HG CYS A 5 9.440 4.739 3.382 1.00 1.34 H new ATOM 74 N CYS A 6 6.394 3.032 -0.822 1.00 0.26 N ATOM 75 CA CYS A 6 5.684 3.297 -2.066 1.00 0.21 C ATOM 76 C CYS A 6 4.761 4.497 -1.911 1.00 0.21 C ATOM 77 O CYS A 6 4.619 5.043 -0.817 1.00 0.25 O ATOM 78 CB CYS A 6 4.877 2.075 -2.499 1.00 0.22 C ATOM 79 SG CYS A 6 3.471 1.699 -1.426 1.00 0.27 S ATOM 0 H CYS A 6 5.855 3.235 0.020 1.00 0.26 H new ATOM 0 HA CYS A 6 6.424 3.518 -2.835 1.00 0.21 H new ATOM 0 HB2 CYS A 6 4.513 2.235 -3.514 1.00 0.22 H new ATOM 0 HB3 CYS A 6 5.538 1.209 -2.530 1.00 0.22 H new ATOM 0 HG CYS A 6 2.379 2.150 -1.968 1.00 0.27 H new ATOM 85 N ARG A 7 4.136 4.905 -3.010 1.00 0.19 N ATOM 86 CA ARG A 7 3.232 6.052 -2.984 1.00 0.22 C ATOM 87 C ARG A 7 2.020 5.824 -3.881 1.00 0.21 C ATOM 88 O ARG A 7 2.153 5.413 -5.033 1.00 0.25 O ATOM 89 CB ARG A 7 3.967 7.328 -3.406 1.00 0.25 C ATOM 90 CG ARG A 7 4.546 7.269 -4.810 1.00 0.96 C ATOM 91 CD ARG A 7 5.139 8.609 -5.219 1.00 0.93 C ATOM 92 NE ARG A 7 5.671 8.585 -6.578 1.00 1.74 N ATOM 93 CZ ARG A 7 6.125 9.662 -7.212 1.00 2.01 C ATOM 94 NH1 ARG A 7 6.103 10.847 -6.616 1.00 1.44 N ATOM 95 NH2 ARG A 7 6.600 9.555 -8.445 1.00 3.13 N ATOM 0 H ARG A 7 4.236 4.463 -3.924 1.00 0.19 H new ATOM 0 HA ARG A 7 2.879 6.170 -1.960 1.00 0.22 H new ATOM 0 HB2 ARG A 7 3.278 8.170 -3.343 1.00 0.25 H new ATOM 0 HB3 ARG A 7 4.773 7.522 -2.699 1.00 0.25 H new ATOM 0 HG2 ARG A 7 5.316 6.499 -4.856 1.00 0.96 H new ATOM 0 HG3 ARG A 7 3.766 6.983 -5.516 1.00 0.96 H new ATOM 0 HD2 ARG A 7 4.373 9.381 -5.144 1.00 0.93 H new ATOM 0 HD3 ARG A 7 5.934 8.880 -4.524 1.00 0.93 H new ATOM 0 HE ARG A 7 5.696 7.691 -7.069 1.00 1.74 H new ATOM 0 HH11 ARG A 7 5.737 10.934 -5.668 1.00 1.44 H new ATOM 0 HH12 ARG A 7 6.452 11.671 -7.106 1.00 1.44 H new ATOM 0 HH21 ARG A 7 6.617 8.646 -8.908 1.00 3.13 H new ATOM 0 HH22 ARG A 7 6.948 10.381 -8.931 1.00 3.13 H new ATOM 109 N GLY A 8 0.836 6.101 -3.341 1.00 0.21 N ATOM 110 CA GLY A 8 -0.389 5.919 -4.098 1.00 0.22 C ATOM 111 C GLY A 8 -0.599 6.991 -5.148 1.00 0.19 C ATOM 112 O GLY A 8 -0.412 8.178 -4.882 1.00 0.27 O ATOM 0 H GLY A 8 0.704 6.449 -2.391 1.00 0.21 H new ATOM 0 HA2 GLY A 8 -0.369 4.943 -4.582 1.00 0.22 H new ATOM 0 HA3 GLY A 8 -1.237 5.918 -3.413 1.00 0.22 H new ATOM 116 N LEU A 9 -0.988 6.567 -6.347 1.00 0.25 N ATOM 117 CA LEU A 9 -1.236 7.494 -7.446 1.00 0.31 C ATOM 118 C LEU A 9 -2.650 8.052 -7.363 1.00 0.30 C ATOM 119 O LEU A 9 -2.909 9.188 -7.760 1.00 0.39 O ATOM 120 CB LEU A 9 -1.021 6.797 -8.794 1.00 0.43 C ATOM 121 CG LEU A 9 0.437 6.679 -9.251 1.00 0.60 C ATOM 122 CD1 LEU A 9 1.052 8.057 -9.447 1.00 1.34 C ATOM 123 CD2 LEU A 9 1.250 5.869 -8.251 1.00 0.86 C ATOM 0 H LEU A 9 -1.138 5.586 -6.582 1.00 0.25 H new ATOM 0 HA LEU A 9 -0.530 8.320 -7.364 1.00 0.31 H new ATOM 0 HB2 LEU A 9 -1.448 5.796 -8.738 1.00 0.43 H new ATOM 0 HB3 LEU A 9 -1.580 7.339 -9.557 1.00 0.43 H new ATOM 0 HG LEU A 9 0.452 6.157 -10.208 1.00 0.60 H new ATOM 0 HD11 LEU A 9 2.087 7.951 -9.771 1.00 1.34 H new ATOM 0 HD12 LEU A 9 0.489 8.603 -10.204 1.00 1.34 H new ATOM 0 HD13 LEU A 9 1.021 8.606 -8.506 1.00 1.34 H new ATOM 0 HD21 LEU A 9 2.282 5.797 -8.594 1.00 0.86 H new ATOM 0 HD22 LEU A 9 1.224 6.360 -7.278 1.00 0.86 H new ATOM 0 HD23 LEU A 9 0.826 4.869 -8.163 1.00 0.86 H new ATOM 135 N TYR A 10 -3.561 7.238 -6.844 1.00 0.31 N ATOM 136 CA TYR A 10 -4.953 7.640 -6.692 1.00 0.44 C ATOM 137 C TYR A 10 -5.447 7.328 -5.286 1.00 0.35 C ATOM 138 O TYR A 10 -5.035 6.338 -4.680 1.00 0.34 O ATOM 139 CB TYR A 10 -5.838 6.932 -7.714 1.00 0.64 C ATOM 140 CG TYR A 10 -5.352 7.061 -9.141 1.00 0.81 C ATOM 141 CD1 TYR A 10 -5.658 8.184 -9.899 1.00 1.72 C ATOM 142 CD2 TYR A 10 -4.590 6.060 -9.727 1.00 0.76 C ATOM 143 CE1 TYR A 10 -5.217 8.306 -11.203 1.00 2.56 C ATOM 144 CE2 TYR A 10 -4.145 6.174 -11.032 1.00 1.48 C ATOM 145 CZ TYR A 10 -4.461 7.298 -11.765 1.00 2.42 C ATOM 146 OH TYR A 10 -4.021 7.414 -13.063 1.00 3.28 O ATOM 0 H TYR A 10 -3.359 6.292 -6.520 1.00 0.31 H new ATOM 0 HA TYR A 10 -5.011 8.715 -6.862 1.00 0.44 H new ATOM 0 HB2 TYR A 10 -5.900 5.875 -7.456 1.00 0.64 H new ATOM 0 HB3 TYR A 10 -6.848 7.336 -7.647 1.00 0.64 H new ATOM 0 HD1 TYR A 10 -6.250 8.975 -9.462 1.00 1.72 H new ATOM 0 HD2 TYR A 10 -4.341 5.178 -9.155 1.00 0.76 H new ATOM 0 HE1 TYR A 10 -5.463 9.186 -11.779 1.00 2.56 H new ATOM 0 HE2 TYR A 10 -3.553 5.386 -11.474 1.00 1.48 H new ATOM 0 HH TYR A 10 -3.501 6.619 -13.305 1.00 3.28 H new ATOM 156 N ASP A 11 -6.329 8.176 -4.772 1.00 0.38 N ATOM 157 CA ASP A 11 -6.872 7.992 -3.436 1.00 0.36 C ATOM 158 C ASP A 11 -7.894 6.871 -3.390 1.00 0.41 C ATOM 159 O ASP A 11 -8.434 6.454 -4.414 1.00 0.53 O ATOM 160 CB ASP A 11 -7.512 9.280 -2.941 1.00 0.42 C ATOM 161 CG ASP A 11 -8.387 9.933 -3.990 1.00 1.23 C ATOM 162 OD1 ASP A 11 -7.859 10.734 -4.790 1.00 2.01 O ATOM 163 OD2 ASP A 11 -9.602 9.644 -4.015 1.00 1.59 O ATOM 0 H ASP A 11 -6.682 8.998 -5.262 1.00 0.38 H new ATOM 0 HA ASP A 11 -6.040 7.721 -2.786 1.00 0.36 H new ATOM 0 HB2 ASP A 11 -8.110 9.068 -2.055 1.00 0.42 H new ATOM 0 HB3 ASP A 11 -6.731 9.977 -2.639 1.00 0.42 H new ATOM 168 N PHE A 12 -8.150 6.396 -2.181 1.00 0.42 N ATOM 169 CA PHE A 12 -9.111 5.323 -1.961 1.00 0.51 C ATOM 170 C PHE A 12 -9.478 5.210 -0.489 1.00 0.54 C ATOM 171 O PHE A 12 -8.603 5.113 0.376 1.00 0.52 O ATOM 172 CB PHE A 12 -8.560 3.988 -2.447 1.00 0.59 C ATOM 173 CG PHE A 12 -9.541 3.203 -3.270 1.00 0.76 C ATOM 174 CD1 PHE A 12 -10.448 2.347 -2.667 1.00 0.97 C ATOM 175 CD2 PHE A 12 -9.555 3.322 -4.651 1.00 0.93 C ATOM 176 CE1 PHE A 12 -11.350 1.625 -3.424 1.00 1.19 C ATOM 177 CE2 PHE A 12 -10.454 2.603 -5.414 1.00 1.18 C ATOM 178 CZ PHE A 12 -11.360 1.747 -4.786 1.00 1.27 C ATOM 0 H PHE A 12 -7.703 6.739 -1.331 1.00 0.42 H new ATOM 0 HA PHE A 12 -10.006 5.569 -2.532 1.00 0.51 H new ATOM 0 HB2 PHE A 12 -7.662 4.167 -3.038 1.00 0.59 H new ATOM 0 HB3 PHE A 12 -8.260 3.392 -1.585 1.00 0.59 H new ATOM 0 HD1 PHE A 12 -10.450 2.243 -1.592 1.00 0.97 H new ATOM 0 HD2 PHE A 12 -8.854 3.985 -5.136 1.00 0.93 H new ATOM 0 HE1 PHE A 12 -12.050 0.961 -2.938 1.00 1.19 H new ATOM 0 HE2 PHE A 12 -10.456 2.702 -6.489 1.00 1.18 H new ATOM 0 HZ PHE A 12 -12.068 1.182 -5.375 1.00 1.27 H new ATOM 188 N GLU A 13 -10.775 5.220 -0.209 1.00 0.64 N ATOM 189 CA GLU A 13 -11.258 5.095 1.156 1.00 0.72 C ATOM 190 C GLU A 13 -11.473 3.619 1.491 1.00 0.82 C ATOM 191 O GLU A 13 -12.135 2.901 0.741 1.00 0.96 O ATOM 192 CB GLU A 13 -12.560 5.880 1.340 1.00 0.79 C ATOM 193 CG GLU A 13 -13.674 5.447 0.401 1.00 1.74 C ATOM 194 CD GLU A 13 -14.953 6.231 0.614 1.00 2.24 C ATOM 195 OE1 GLU A 13 -15.708 5.891 1.550 1.00 3.00 O ATOM 196 OE2 GLU A 13 -15.202 7.185 -0.153 1.00 2.40 O ATOM 0 H GLU A 13 -11.510 5.313 -0.910 1.00 0.64 H new ATOM 0 HA GLU A 13 -10.513 5.510 1.835 1.00 0.72 H new ATOM 0 HB2 GLU A 13 -12.900 5.766 2.369 1.00 0.79 H new ATOM 0 HB3 GLU A 13 -12.359 6.940 1.186 1.00 0.79 H new ATOM 0 HG2 GLU A 13 -13.344 5.571 -0.630 1.00 1.74 H new ATOM 0 HG3 GLU A 13 -13.874 4.385 0.546 1.00 1.74 H new ATOM 203 N PRO A 14 -10.912 3.136 2.615 1.00 0.93 N ATOM 204 CA PRO A 14 -11.049 1.732 3.012 1.00 1.06 C ATOM 205 C PRO A 14 -12.487 1.368 3.366 1.00 1.01 C ATOM 206 O PRO A 14 -13.140 2.067 4.141 1.00 1.06 O ATOM 207 CB PRO A 14 -10.144 1.611 4.240 1.00 1.30 C ATOM 208 CG PRO A 14 -10.036 2.997 4.777 1.00 1.26 C ATOM 209 CD PRO A 14 -10.118 3.911 3.587 1.00 1.10 C ATOM 0 HA PRO A 14 -10.776 1.054 2.203 1.00 1.06 H new ATOM 0 HB2 PRO A 14 -10.571 0.933 4.979 1.00 1.30 H new ATOM 0 HB3 PRO A 14 -9.165 1.214 3.971 1.00 1.30 H new ATOM 0 HG2 PRO A 14 -10.839 3.205 5.484 1.00 1.26 H new ATOM 0 HG3 PRO A 14 -9.096 3.136 5.312 1.00 1.26 H new ATOM 0 HD2 PRO A 14 -10.601 4.855 3.838 1.00 1.10 H new ATOM 0 HD3 PRO A 14 -9.129 4.152 3.197 1.00 1.10 H new ATOM 217 N GLU A 15 -12.976 0.271 2.793 1.00 1.07 N ATOM 218 CA GLU A 15 -14.341 -0.181 3.049 1.00 1.17 C ATOM 219 C GLU A 15 -14.375 -1.667 3.401 1.00 1.04 C ATOM 220 O GLU A 15 -15.365 -2.164 3.937 1.00 1.11 O ATOM 221 CB GLU A 15 -15.222 0.084 1.826 1.00 1.48 C ATOM 222 CG GLU A 15 -15.173 1.525 1.341 1.00 2.05 C ATOM 223 CD GLU A 15 -16.020 1.754 0.104 1.00 2.59 C ATOM 224 OE1 GLU A 15 -15.522 1.492 -1.012 1.00 3.06 O ATOM 225 OE2 GLU A 15 -17.177 2.198 0.250 1.00 3.05 O ATOM 0 H GLU A 15 -12.449 -0.320 2.150 1.00 1.07 H new ATOM 0 HA GLU A 15 -14.726 0.380 3.900 1.00 1.17 H new ATOM 0 HB2 GLU A 15 -14.911 -0.574 1.015 1.00 1.48 H new ATOM 0 HB3 GLU A 15 -16.253 -0.174 2.068 1.00 1.48 H new ATOM 0 HG2 GLU A 15 -15.516 2.185 2.138 1.00 2.05 H new ATOM 0 HG3 GLU A 15 -14.140 1.797 1.125 1.00 2.05 H new ATOM 232 N ASN A 16 -13.290 -2.371 3.095 1.00 0.98 N ATOM 233 CA ASN A 16 -13.200 -3.800 3.380 1.00 0.98 C ATOM 234 C ASN A 16 -12.112 -4.079 4.413 1.00 0.78 C ATOM 235 O ASN A 16 -11.006 -3.547 4.322 1.00 0.62 O ATOM 236 CB ASN A 16 -12.915 -4.580 2.093 1.00 1.19 C ATOM 237 CG ASN A 16 -13.083 -6.078 2.267 1.00 1.44 C ATOM 238 OD1 ASN A 16 -12.875 -6.618 3.353 1.00 1.84 O ATOM 239 ND2 ASN A 16 -13.461 -6.758 1.192 1.00 2.12 N ATOM 0 H ASN A 16 -12.461 -1.976 2.650 1.00 0.98 H new ATOM 0 HA ASN A 16 -14.156 -4.127 3.789 1.00 0.98 H new ATOM 0 HB2 ASN A 16 -13.585 -4.232 1.306 1.00 1.19 H new ATOM 0 HB3 ASN A 16 -11.898 -4.368 1.762 1.00 1.19 H new ATOM 0 HD21 ASN A 16 -13.590 -7.768 1.247 1.00 2.12 H new ATOM 0 HD22 ASN A 16 -13.623 -6.270 0.311 1.00 2.12 H new ATOM 246 N GLN A 17 -12.438 -4.916 5.395 1.00 0.91 N ATOM 247 CA GLN A 17 -11.492 -5.270 6.450 1.00 0.84 C ATOM 248 C GLN A 17 -10.261 -5.963 5.874 1.00 0.67 C ATOM 249 O GLN A 17 -10.374 -6.840 5.016 1.00 0.73 O ATOM 250 CB GLN A 17 -12.163 -6.181 7.480 1.00 1.09 C ATOM 251 CG GLN A 17 -13.255 -5.494 8.285 1.00 1.42 C ATOM 252 CD GLN A 17 -13.973 -6.447 9.220 1.00 1.74 C ATOM 253 OE1 GLN A 17 -14.106 -7.637 8.932 1.00 2.13 O ATOM 254 NE2 GLN A 17 -14.440 -5.929 10.350 1.00 2.27 N ATOM 0 H GLN A 17 -13.351 -5.362 5.482 1.00 0.91 H new ATOM 0 HA GLN A 17 -11.173 -4.348 6.937 1.00 0.84 H new ATOM 0 HB2 GLN A 17 -12.590 -7.042 6.966 1.00 1.09 H new ATOM 0 HB3 GLN A 17 -11.404 -6.561 8.164 1.00 1.09 H new ATOM 0 HG2 GLN A 17 -12.818 -4.681 8.865 1.00 1.42 H new ATOM 0 HG3 GLN A 17 -13.978 -5.046 7.603 1.00 1.42 H new ATOM 0 HE21 GLN A 17 -14.308 -4.937 10.549 1.00 2.27 H new ATOM 0 HE22 GLN A 17 -14.931 -6.523 11.019 1.00 2.27 H new ATOM 263 N GLY A 18 -9.086 -5.562 6.354 1.00 0.54 N ATOM 264 CA GLY A 18 -7.847 -6.156 5.882 1.00 0.44 C ATOM 265 C GLY A 18 -7.109 -5.268 4.897 1.00 0.35 C ATOM 266 O GLY A 18 -5.887 -5.350 4.776 1.00 0.32 O ATOM 0 H GLY A 18 -8.970 -4.836 7.061 1.00 0.54 H new ATOM 0 HA2 GLY A 18 -7.200 -6.362 6.735 1.00 0.44 H new ATOM 0 HA3 GLY A 18 -8.065 -7.113 5.409 1.00 0.44 H new ATOM 270 N GLU A 19 -7.853 -4.422 4.192 1.00 0.39 N ATOM 271 CA GLU A 19 -7.260 -3.516 3.214 1.00 0.34 C ATOM 272 C GLU A 19 -6.669 -2.293 3.903 1.00 0.32 C ATOM 273 O GLU A 19 -6.933 -2.044 5.080 1.00 0.38 O ATOM 274 CB GLU A 19 -8.309 -3.082 2.189 1.00 0.38 C ATOM 275 CG GLU A 19 -7.715 -2.526 0.904 1.00 1.20 C ATOM 276 CD GLU A 19 -8.776 -2.102 -0.093 1.00 1.19 C ATOM 277 OE1 GLU A 19 -9.239 -2.962 -0.869 1.00 1.06 O ATOM 278 OE2 GLU A 19 -9.143 -0.907 -0.095 1.00 1.51 O ATOM 0 H GLU A 19 -8.866 -4.345 4.279 1.00 0.39 H new ATOM 0 HA GLU A 19 -6.459 -4.046 2.699 1.00 0.34 H new ATOM 0 HB2 GLU A 19 -8.942 -3.936 1.947 1.00 0.38 H new ATOM 0 HB3 GLU A 19 -8.952 -2.326 2.639 1.00 0.38 H new ATOM 0 HG2 GLU A 19 -7.082 -1.671 1.141 1.00 1.20 H new ATOM 0 HG3 GLU A 19 -7.074 -3.281 0.448 1.00 1.20 H new ATOM 285 N LEU A 20 -5.868 -1.535 3.165 1.00 0.29 N ATOM 286 CA LEU A 20 -5.241 -0.337 3.710 1.00 0.32 C ATOM 287 C LEU A 20 -5.711 0.911 2.969 1.00 0.34 C ATOM 288 O LEU A 20 -5.633 0.982 1.742 1.00 0.44 O ATOM 289 CB LEU A 20 -3.718 -0.449 3.629 1.00 0.42 C ATOM 290 CG LEU A 20 -2.950 0.571 4.469 1.00 0.65 C ATOM 291 CD1 LEU A 20 -3.220 0.355 5.951 1.00 1.20 C ATOM 292 CD2 LEU A 20 -1.460 0.482 4.180 1.00 0.86 C ATOM 0 H LEU A 20 -5.637 -1.727 2.190 1.00 0.29 H new ATOM 0 HA LEU A 20 -5.536 -0.249 4.756 1.00 0.32 H new ATOM 0 HB2 LEU A 20 -3.425 -1.451 3.944 1.00 0.42 H new ATOM 0 HB3 LEU A 20 -3.416 -0.341 2.587 1.00 0.42 H new ATOM 0 HG LEU A 20 -3.295 1.569 4.200 1.00 0.65 H new ATOM 0 HD11 LEU A 20 -2.665 1.091 6.533 1.00 1.20 H new ATOM 0 HD12 LEU A 20 -4.286 0.468 6.147 1.00 1.20 H new ATOM 0 HD13 LEU A 20 -2.903 -0.648 6.236 1.00 1.20 H new ATOM 0 HD21 LEU A 20 -0.927 1.215 4.786 1.00 0.86 H new ATOM 0 HD22 LEU A 20 -1.102 -0.518 4.422 1.00 0.86 H new ATOM 0 HD23 LEU A 20 -1.281 0.686 3.124 1.00 0.86 H new ATOM 304 N GLY A 21 -6.194 1.894 3.723 1.00 0.37 N ATOM 305 CA GLY A 21 -6.671 3.127 3.124 1.00 0.44 C ATOM 306 C GLY A 21 -5.574 4.163 2.975 1.00 0.57 C ATOM 307 O GLY A 21 -4.639 4.202 3.774 1.00 0.85 O ATOM 0 H GLY A 21 -6.263 1.858 4.740 1.00 0.37 H new ATOM 0 HA2 GLY A 21 -7.097 2.910 2.144 1.00 0.44 H new ATOM 0 HA3 GLY A 21 -7.474 3.538 3.737 1.00 0.44 H new ATOM 311 N PHE A 22 -5.694 5.007 1.952 1.00 0.49 N ATOM 312 CA PHE A 22 -4.702 6.048 1.698 1.00 0.74 C ATOM 313 C PHE A 22 -5.146 6.951 0.552 1.00 0.56 C ATOM 314 O PHE A 22 -6.112 6.648 -0.147 1.00 0.55 O ATOM 315 CB PHE A 22 -3.344 5.421 1.369 1.00 1.01 C ATOM 316 CG PHE A 22 -3.375 4.502 0.181 1.00 1.93 C ATOM 317 CD1 PHE A 22 -3.716 3.168 0.331 1.00 2.34 C ATOM 318 CD2 PHE A 22 -3.065 4.973 -1.085 1.00 2.61 C ATOM 319 CE1 PHE A 22 -3.748 2.320 -0.759 1.00 3.41 C ATOM 320 CE2 PHE A 22 -3.095 4.129 -2.179 1.00 3.68 C ATOM 321 CZ PHE A 22 -3.429 2.805 -2.019 1.00 4.08 C ATOM 0 H PHE A 22 -6.467 4.990 1.287 1.00 0.49 H new ATOM 0 HA PHE A 22 -4.607 6.652 2.600 1.00 0.74 H new ATOM 0 HB2 PHE A 22 -2.622 6.216 1.183 1.00 1.01 H new ATOM 0 HB3 PHE A 22 -2.990 4.866 2.238 1.00 1.01 H new ATOM 0 HD1 PHE A 22 -3.960 2.786 1.311 1.00 2.34 H new ATOM 0 HD2 PHE A 22 -2.797 6.011 -1.218 1.00 2.61 H new ATOM 0 HE1 PHE A 22 -4.020 1.283 -0.631 1.00 3.41 H new ATOM 0 HE2 PHE A 22 -2.856 4.510 -3.161 1.00 3.68 H new ATOM 0 HZ PHE A 22 -3.443 2.144 -2.873 1.00 4.08 H new ATOM 331 N LYS A 23 -4.435 8.060 0.362 1.00 0.51 N ATOM 332 CA LYS A 23 -4.766 9.000 -0.702 1.00 0.40 C ATOM 333 C LYS A 23 -3.581 9.263 -1.614 1.00 0.29 C ATOM 334 O LYS A 23 -2.568 8.564 -1.570 1.00 0.41 O ATOM 335 CB LYS A 23 -5.281 10.321 -0.127 1.00 0.56 C ATOM 336 CG LYS A 23 -4.457 10.836 1.034 1.00 0.70 C ATOM 337 CD LYS A 23 -3.135 11.396 0.558 1.00 1.32 C ATOM 338 CE LYS A 23 -2.164 11.603 1.710 1.00 2.12 C ATOM 339 NZ LYS A 23 -0.866 12.169 1.249 1.00 2.84 N ATOM 0 H LYS A 23 -3.630 8.327 0.929 1.00 0.51 H new ATOM 0 HA LYS A 23 -5.555 8.539 -1.296 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -5.291 11.072 -0.917 1.00 0.56 H new ATOM 0 HB3 LYS A 23 -6.312 10.188 0.200 1.00 0.56 H new ATOM 0 HG2 LYS A 23 -5.013 11.609 1.564 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -4.279 10.028 1.744 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -2.694 10.717 -0.172 1.00 1.32 H new ATOM 0 HD3 LYS A 23 -3.304 12.345 0.049 1.00 1.32 H new ATOM 0 HE2 LYS A 23 -2.611 12.272 2.445 1.00 2.12 H new ATOM 0 HE3 LYS A 23 -1.987 10.651 2.211 1.00 2.12 H new ATOM 0 HZ1 LYS A 23 -0.084 11.602 1.634 1.00 2.84 H new ATOM 0 HZ2 LYS A 23 -0.828 12.150 0.210 1.00 2.84 H new ATOM 0 HZ3 LYS A 23 -0.778 13.151 1.580 1.00 2.84 H new ATOM 353 N GLU A 24 -3.729 10.286 -2.440 1.00 0.33 N ATOM 354 CA GLU A 24 -2.690 10.687 -3.376 1.00 0.34 C ATOM 355 C GLU A 24 -1.508 11.303 -2.637 1.00 0.26 C ATOM 356 O GLU A 24 -1.665 12.247 -1.863 1.00 0.30 O ATOM 357 CB GLU A 24 -3.253 11.694 -4.372 1.00 0.47 C ATOM 358 CG GLU A 24 -3.961 12.849 -3.692 1.00 0.51 C ATOM 359 CD GLU A 24 -3.373 14.198 -4.058 1.00 1.29 C ATOM 360 OE1 GLU A 24 -3.816 14.786 -5.067 1.00 1.26 O ATOM 361 OE2 GLU A 24 -2.468 14.667 -3.335 1.00 2.24 O ATOM 0 H GLU A 24 -4.571 10.861 -2.481 1.00 0.33 H new ATOM 0 HA GLU A 24 -2.344 9.801 -3.909 1.00 0.34 H new ATOM 0 HB2 GLU A 24 -2.443 12.082 -4.989 1.00 0.47 H new ATOM 0 HB3 GLU A 24 -3.949 11.188 -5.041 1.00 0.47 H new ATOM 0 HG2 GLU A 24 -5.016 12.832 -3.964 1.00 0.51 H new ATOM 0 HG3 GLU A 24 -3.908 12.716 -2.611 1.00 0.51 H new ATOM 368 N GLY A 25 -0.327 10.763 -2.887 1.00 0.25 N ATOM 369 CA GLY A 25 0.872 11.265 -2.243 1.00 0.28 C ATOM 370 C GLY A 25 1.177 10.550 -0.942 1.00 0.29 C ATOM 371 O GLY A 25 2.214 10.788 -0.324 1.00 0.37 O ATOM 0 H GLY A 25 -0.174 9.983 -3.526 1.00 0.25 H new ATOM 0 HA2 GLY A 25 1.718 11.154 -2.921 1.00 0.28 H new ATOM 0 HA3 GLY A 25 0.757 12.331 -2.049 1.00 0.28 H new ATOM 375 N ASP A 26 0.272 9.671 -0.526 1.00 0.25 N ATOM 376 CA ASP A 26 0.449 8.924 0.714 1.00 0.28 C ATOM 377 C ASP A 26 1.554 7.882 0.574 1.00 0.24 C ATOM 378 O ASP A 26 1.495 7.013 -0.295 1.00 0.35 O ATOM 379 CB ASP A 26 -0.860 8.242 1.116 1.00 0.32 C ATOM 380 CG ASP A 26 -0.742 7.499 2.433 1.00 1.29 C ATOM 381 OD1 ASP A 26 -0.388 6.303 2.410 1.00 1.39 O ATOM 382 OD2 ASP A 26 -1.006 8.115 3.487 1.00 2.30 O ATOM 0 H ASP A 26 -0.590 9.458 -1.028 1.00 0.25 H new ATOM 0 HA ASP A 26 0.738 9.630 1.492 1.00 0.28 H new ATOM 0 HB2 ASP A 26 -1.648 8.991 1.193 1.00 0.32 H new ATOM 0 HB3 ASP A 26 -1.159 7.544 0.334 1.00 0.32 H new ATOM 387 N ILE A 27 2.561 7.982 1.436 1.00 0.25 N ATOM 388 CA ILE A 27 3.679 7.046 1.419 1.00 0.24 C ATOM 389 C ILE A 27 3.453 5.922 2.424 1.00 0.23 C ATOM 390 O ILE A 27 3.289 6.170 3.618 1.00 0.32 O ATOM 391 CB ILE A 27 5.011 7.750 1.743 1.00 0.31 C ATOM 392 CG1 ILE A 27 5.258 8.901 0.766 1.00 0.37 C ATOM 393 CG2 ILE A 27 6.162 6.753 1.699 1.00 0.33 C ATOM 394 CD1 ILE A 27 6.457 9.753 1.125 1.00 1.09 C ATOM 0 H ILE A 27 2.625 8.702 2.155 1.00 0.25 H new ATOM 0 HA ILE A 27 3.737 6.633 0.412 1.00 0.24 H new ATOM 0 HB ILE A 27 4.951 8.162 2.750 1.00 0.31 H new ATOM 0 HG12 ILE A 27 5.399 8.493 -0.235 1.00 0.37 H new ATOM 0 HG13 ILE A 27 4.371 9.533 0.730 1.00 0.37 H new ATOM 0 HG21 ILE A 27 7.096 7.265 1.930 1.00 0.33 H new ATOM 0 HG22 ILE A 27 5.989 5.965 2.432 1.00 0.33 H new ATOM 0 HG23 ILE A 27 6.225 6.314 0.703 1.00 0.33 H new ATOM 0 HD11 ILE A 27 6.571 10.549 0.389 1.00 1.09 H new ATOM 0 HD12 ILE A 27 6.310 10.190 2.113 1.00 1.09 H new ATOM 0 HD13 ILE A 27 7.354 9.134 1.132 1.00 1.09 H new ATOM 406 N ILE A 28 3.447 4.686 1.935 1.00 0.23 N ATOM 407 CA ILE A 28 3.233 3.525 2.793 1.00 0.26 C ATOM 408 C ILE A 28 4.503 2.690 2.923 1.00 0.22 C ATOM 409 O ILE A 28 5.254 2.534 1.960 1.00 0.22 O ATOM 410 CB ILE A 28 2.106 2.627 2.245 1.00 0.35 C ATOM 411 CG1 ILE A 28 0.856 3.460 1.949 1.00 0.48 C ATOM 412 CG2 ILE A 28 1.786 1.513 3.231 1.00 0.34 C ATOM 413 CD1 ILE A 28 -0.210 2.703 1.184 1.00 1.19 C ATOM 0 H ILE A 28 3.588 4.462 0.950 1.00 0.23 H new ATOM 0 HA ILE A 28 2.949 3.907 3.774 1.00 0.26 H new ATOM 0 HB ILE A 28 2.446 2.174 1.314 1.00 0.35 H new ATOM 0 HG12 ILE A 28 0.434 3.814 2.890 1.00 0.48 H new ATOM 0 HG13 ILE A 28 1.144 4.342 1.377 1.00 0.48 H new ATOM 0 HG21 ILE A 28 0.988 0.889 2.828 1.00 0.34 H new ATOM 0 HG22 ILE A 28 2.676 0.905 3.394 1.00 0.34 H new ATOM 0 HG23 ILE A 28 1.464 1.947 4.178 1.00 0.34 H new ATOM 0 HD11 ILE A 28 -1.066 3.356 1.010 1.00 1.19 H new ATOM 0 HD12 ILE A 28 0.194 2.372 0.227 1.00 1.19 H new ATOM 0 HD13 ILE A 28 -0.527 1.836 1.763 1.00 1.19 H new ATOM 425 N THR A 29 4.738 2.155 4.119 1.00 0.23 N ATOM 426 CA THR A 29 5.910 1.321 4.363 1.00 0.22 C ATOM 427 C THR A 29 5.541 -0.150 4.231 1.00 0.22 C ATOM 428 O THR A 29 4.778 -0.679 5.040 1.00 0.34 O ATOM 429 CB THR A 29 6.511 1.573 5.759 1.00 0.31 C ATOM 430 OG1 THR A 29 5.512 1.376 6.767 1.00 0.44 O ATOM 431 CG2 THR A 29 7.073 2.983 5.862 1.00 0.48 C ATOM 0 H THR A 29 4.134 2.284 4.931 1.00 0.23 H new ATOM 0 HA THR A 29 6.660 1.585 3.617 1.00 0.22 H new ATOM 0 HB THR A 29 7.325 0.864 5.912 1.00 0.31 H new ATOM 0 HG1 THR A 29 4.863 0.710 6.458 1.00 0.44 H new ATOM 0 HG21 THR A 29 7.491 3.136 6.857 1.00 0.48 H new ATOM 0 HG22 THR A 29 7.855 3.119 5.115 1.00 0.48 H new ATOM 0 HG23 THR A 29 6.276 3.706 5.688 1.00 0.48 H new ATOM 439 N LEU A 30 6.084 -0.811 3.213 1.00 0.25 N ATOM 440 CA LEU A 30 5.782 -2.212 2.982 1.00 0.32 C ATOM 441 C LEU A 30 6.812 -3.142 3.596 1.00 0.25 C ATOM 442 O LEU A 30 8.007 -2.845 3.632 1.00 0.31 O ATOM 443 CB LEU A 30 5.702 -2.487 1.493 1.00 0.52 C ATOM 444 CG LEU A 30 7.004 -2.279 0.717 1.00 0.94 C ATOM 445 CD1 LEU A 30 7.218 -3.407 -0.280 1.00 1.64 C ATOM 446 CD2 LEU A 30 6.983 -0.936 0.002 1.00 1.80 C ATOM 0 H LEU A 30 6.731 -0.399 2.541 1.00 0.25 H new ATOM 0 HA LEU A 30 4.824 -2.408 3.463 1.00 0.32 H new ATOM 0 HB2 LEU A 30 5.373 -3.516 1.348 1.00 0.52 H new ATOM 0 HB3 LEU A 30 4.935 -1.843 1.062 1.00 0.52 H new ATOM 0 HG LEU A 30 7.833 -2.285 1.425 1.00 0.94 H new ATOM 0 HD11 LEU A 30 8.149 -3.242 -0.822 1.00 1.64 H new ATOM 0 HD12 LEU A 30 7.272 -4.357 0.252 1.00 1.64 H new ATOM 0 HD13 LEU A 30 6.387 -3.432 -0.985 1.00 1.64 H new ATOM 0 HD21 LEU A 30 7.915 -0.801 -0.546 1.00 1.80 H new ATOM 0 HD22 LEU A 30 6.145 -0.908 -0.695 1.00 1.80 H new ATOM 0 HD23 LEU A 30 6.873 -0.136 0.734 1.00 1.80 H new ATOM 458 N THR A 31 6.320 -4.276 4.077 1.00 0.21 N ATOM 459 CA THR A 31 7.159 -5.285 4.683 1.00 0.26 C ATOM 460 C THR A 31 6.385 -6.587 4.859 1.00 0.26 C ATOM 461 O THR A 31 6.788 -7.476 5.608 1.00 0.35 O ATOM 462 CB THR A 31 7.701 -4.796 6.032 1.00 0.33 C ATOM 463 OG1 THR A 31 8.767 -5.643 6.476 1.00 0.49 O ATOM 464 CG2 THR A 31 6.602 -4.754 7.086 1.00 0.41 C ATOM 0 H THR A 31 5.329 -4.516 4.055 1.00 0.21 H new ATOM 0 HA THR A 31 8.004 -5.473 4.021 1.00 0.26 H new ATOM 0 HB THR A 31 8.080 -3.784 5.892 1.00 0.33 H new ATOM 0 HG1 THR A 31 8.511 -6.581 6.356 1.00 0.49 H new ATOM 0 HG21 THR A 31 7.017 -4.404 8.031 1.00 0.41 H new ATOM 0 HG22 THR A 31 5.813 -4.075 6.762 1.00 0.41 H new ATOM 0 HG23 THR A 31 6.188 -5.753 7.220 1.00 0.41 H new ATOM 472 N ASN A 32 5.269 -6.682 4.142 1.00 0.20 N ATOM 473 CA ASN A 32 4.396 -7.833 4.182 1.00 0.21 C ATOM 474 C ASN A 32 3.841 -8.052 2.792 1.00 0.18 C ATOM 475 O ASN A 32 4.161 -7.282 1.890 1.00 0.18 O ATOM 476 CB ASN A 32 3.256 -7.575 5.151 1.00 0.24 C ATOM 477 CG ASN A 32 3.724 -7.420 6.585 1.00 0.29 C ATOM 478 OD1 ASN A 32 4.685 -8.062 7.010 1.00 1.03 O ATOM 479 ND2 ASN A 32 3.047 -6.564 7.339 1.00 1.21 N ATOM 0 H ASN A 32 4.948 -5.948 3.511 1.00 0.20 H new ATOM 0 HA ASN A 32 4.947 -8.714 4.513 1.00 0.21 H new ATOM 0 HB2 ASN A 32 2.725 -6.672 4.848 1.00 0.24 H new ATOM 0 HB3 ASN A 32 2.544 -8.398 5.094 1.00 0.24 H new ATOM 0 HD21 ASN A 32 3.317 -6.417 8.312 1.00 1.21 H new ATOM 0 HD22 ASN A 32 2.257 -6.053 6.946 1.00 1.21 H new ATOM 486 N GLN A 33 2.998 -9.066 2.608 1.00 0.19 N ATOM 487 CA GLN A 33 2.439 -9.322 1.286 1.00 0.19 C ATOM 488 C GLN A 33 1.411 -10.438 1.269 1.00 0.26 C ATOM 489 O GLN A 33 1.467 -11.375 2.067 1.00 0.32 O ATOM 490 CB GLN A 33 3.555 -9.646 0.311 1.00 0.23 C ATOM 491 CG GLN A 33 3.821 -8.500 -0.627 1.00 0.22 C ATOM 492 CD GLN A 33 5.136 -8.635 -1.370 1.00 0.30 C ATOM 493 OE1 GLN A 33 6.175 -8.168 -0.904 1.00 1.04 O ATOM 494 NE2 GLN A 33 5.095 -9.276 -2.532 1.00 1.11 N ATOM 0 H GLN A 33 2.694 -9.709 3.339 1.00 0.19 H new ATOM 0 HA GLN A 33 1.919 -8.411 0.988 1.00 0.19 H new ATOM 0 HB2 GLN A 33 4.464 -9.883 0.864 1.00 0.23 H new ATOM 0 HB3 GLN A 33 3.291 -10.534 -0.264 1.00 0.23 H new ATOM 0 HG2 GLN A 33 3.007 -8.433 -1.349 1.00 0.22 H new ATOM 0 HG3 GLN A 33 3.824 -7.568 -0.062 1.00 0.22 H new ATOM 0 HE21 GLN A 33 4.210 -9.647 -2.879 1.00 1.11 H new ATOM 0 HE22 GLN A 33 5.948 -9.398 -3.078 1.00 1.11 H new ATOM 503 N ILE A 34 0.469 -10.314 0.339 1.00 0.28 N ATOM 504 CA ILE A 34 -0.579 -11.301 0.170 1.00 0.38 C ATOM 505 C ILE A 34 -0.263 -12.217 -1.006 1.00 0.45 C ATOM 506 O ILE A 34 -0.387 -13.438 -0.912 1.00 0.56 O ATOM 507 CB ILE A 34 -1.956 -10.633 -0.048 1.00 0.47 C ATOM 508 CG1 ILE A 34 -2.403 -9.896 1.219 1.00 0.49 C ATOM 509 CG2 ILE A 34 -2.996 -11.665 -0.465 1.00 0.66 C ATOM 510 CD1 ILE A 34 -2.666 -10.807 2.402 1.00 1.10 C ATOM 0 H ILE A 34 0.415 -9.530 -0.312 1.00 0.28 H new ATOM 0 HA ILE A 34 -0.625 -11.890 1.086 1.00 0.38 H new ATOM 0 HB ILE A 34 -1.859 -9.904 -0.853 1.00 0.47 H new ATOM 0 HG12 ILE A 34 -1.637 -9.171 1.495 1.00 0.49 H new ATOM 0 HG13 ILE A 34 -3.310 -9.333 0.999 1.00 0.49 H new ATOM 0 HG21 ILE A 34 -3.957 -11.173 -0.613 1.00 0.66 H new ATOM 0 HG22 ILE A 34 -2.684 -12.140 -1.395 1.00 0.66 H new ATOM 0 HG23 ILE A 34 -3.091 -12.421 0.314 1.00 0.66 H new ATOM 0 HD11 ILE A 34 -2.978 -10.210 3.259 1.00 1.10 H new ATOM 0 HD12 ILE A 34 -3.454 -11.516 2.147 1.00 1.10 H new ATOM 0 HD13 ILE A 34 -1.755 -11.352 2.651 1.00 1.10 H new ATOM 522 N ASP A 35 0.148 -11.609 -2.109 1.00 0.41 N ATOM 523 CA ASP A 35 0.502 -12.348 -3.315 1.00 0.51 C ATOM 524 C ASP A 35 1.213 -11.439 -4.313 1.00 0.42 C ATOM 525 O ASP A 35 1.578 -10.309 -3.986 1.00 0.37 O ATOM 526 CB ASP A 35 -0.739 -12.972 -3.958 1.00 0.63 C ATOM 527 CG ASP A 35 -1.736 -11.936 -4.426 1.00 1.06 C ATOM 528 OD1 ASP A 35 -2.232 -11.166 -3.580 1.00 1.73 O ATOM 529 OD2 ASP A 35 -2.025 -11.898 -5.640 1.00 1.19 O ATOM 0 H ASP A 35 0.246 -10.597 -2.195 1.00 0.41 H new ATOM 0 HA ASP A 35 1.181 -13.151 -3.029 1.00 0.51 H new ATOM 0 HB2 ASP A 35 -0.434 -13.586 -4.805 1.00 0.63 H new ATOM 0 HB3 ASP A 35 -1.221 -13.636 -3.240 1.00 0.63 H new ATOM 534 N GLU A 36 1.411 -11.938 -5.527 1.00 0.49 N ATOM 535 CA GLU A 36 2.089 -11.178 -6.569 1.00 0.50 C ATOM 536 C GLU A 36 1.229 -10.027 -7.093 1.00 0.41 C ATOM 537 O GLU A 36 1.691 -9.226 -7.907 1.00 0.49 O ATOM 538 CB GLU A 36 2.478 -12.103 -7.723 1.00 0.62 C ATOM 539 CG GLU A 36 3.396 -13.240 -7.306 1.00 1.34 C ATOM 540 CD GLU A 36 3.784 -14.133 -8.467 1.00 2.24 C ATOM 541 OE1 GLU A 36 3.030 -15.083 -8.762 1.00 2.93 O ATOM 542 OE2 GLU A 36 4.842 -13.882 -9.081 1.00 2.68 O ATOM 0 H GLU A 36 1.110 -12.869 -5.815 1.00 0.49 H new ATOM 0 HA GLU A 36 2.986 -10.745 -6.126 1.00 0.50 H new ATOM 0 HB2 GLU A 36 1.573 -12.521 -8.164 1.00 0.62 H new ATOM 0 HB3 GLU A 36 2.969 -11.516 -8.499 1.00 0.62 H new ATOM 0 HG2 GLU A 36 4.297 -12.827 -6.854 1.00 1.34 H new ATOM 0 HG3 GLU A 36 2.902 -13.839 -6.541 1.00 1.34 H new ATOM 549 N ASN A 37 -0.015 -9.937 -6.629 1.00 0.34 N ATOM 550 CA ASN A 37 -0.916 -8.881 -7.083 1.00 0.34 C ATOM 551 C ASN A 37 -0.962 -7.718 -6.096 1.00 0.26 C ATOM 552 O ASN A 37 -0.700 -6.571 -6.466 1.00 0.36 O ATOM 553 CB ASN A 37 -2.324 -9.436 -7.303 1.00 0.43 C ATOM 554 CG ASN A 37 -2.365 -10.530 -8.355 1.00 1.41 C ATOM 555 OD1 ASN A 37 -1.483 -10.439 -9.345 1.00 2.36 O flip ATOM 556 ND2 ASN A 37 -3.185 -11.446 -8.280 1.00 1.98 N flip ATOM 0 H ASN A 37 -0.420 -10.576 -5.945 1.00 0.34 H new ATOM 0 HA ASN A 37 -0.528 -8.504 -8.029 1.00 0.34 H new ATOM 0 HB2 ASN A 37 -2.706 -9.829 -6.361 1.00 0.43 H new ATOM 0 HB3 ASN A 37 -2.987 -8.625 -7.603 1.00 0.43 H new ATOM 0 HD21 ASN A 37 -3.845 -11.478 -7.503 1.00 1.98 H new ATOM 0 HD22 ASN A 37 -3.204 -12.173 -8.995 1.00 1.98 H new ATOM 563 N TRP A 38 -1.296 -8.011 -4.842 1.00 0.23 N ATOM 564 CA TRP A 38 -1.376 -6.967 -3.823 1.00 0.28 C ATOM 565 C TRP A 38 -0.423 -7.238 -2.659 1.00 0.20 C ATOM 566 O TRP A 38 -0.346 -8.354 -2.145 1.00 0.25 O ATOM 567 CB TRP A 38 -2.824 -6.783 -3.339 1.00 0.50 C ATOM 568 CG TRP A 38 -3.651 -8.032 -3.369 1.00 0.51 C ATOM 569 CD1 TRP A 38 -3.747 -8.972 -2.389 1.00 1.46 C ATOM 570 CD2 TRP A 38 -4.516 -8.463 -4.428 1.00 1.00 C ATOM 571 NE1 TRP A 38 -4.603 -9.975 -2.778 1.00 1.64 N ATOM 572 CE2 TRP A 38 -5.090 -9.683 -4.025 1.00 1.16 C ATOM 573 CE3 TRP A 38 -4.855 -7.940 -5.680 1.00 2.06 C ATOM 574 CZ2 TRP A 38 -5.986 -10.386 -4.828 1.00 1.65 C ATOM 575 CZ3 TRP A 38 -5.744 -8.639 -6.474 1.00 2.69 C ATOM 576 CH2 TRP A 38 -6.300 -9.850 -6.046 1.00 2.32 C ATOM 0 H TRP A 38 -1.513 -8.950 -4.509 1.00 0.23 H new ATOM 0 HA TRP A 38 -1.057 -6.031 -4.282 1.00 0.28 H new ATOM 0 HB2 TRP A 38 -2.807 -6.398 -2.320 1.00 0.50 H new ATOM 0 HB3 TRP A 38 -3.307 -6.027 -3.958 1.00 0.50 H new ATOM 0 HD1 TRP A 38 -3.226 -8.935 -1.443 1.00 1.46 H new ATOM 0 HE1 TRP A 38 -4.837 -10.802 -2.228 1.00 1.64 H new ATOM 0 HE3 TRP A 38 -4.430 -7.007 -6.020 1.00 2.06 H new ATOM 0 HZ2 TRP A 38 -6.417 -11.320 -4.500 1.00 1.65 H new ATOM 0 HZ3 TRP A 38 -6.015 -8.244 -7.442 1.00 2.69 H new ATOM 0 HH2 TRP A 38 -6.991 -10.372 -6.691 1.00 2.32 H new ATOM 587 N TYR A 39 0.303 -6.192 -2.256 1.00 0.20 N ATOM 588 CA TYR A 39 1.283 -6.286 -1.172 1.00 0.18 C ATOM 589 C TYR A 39 0.667 -5.909 0.159 1.00 0.17 C ATOM 590 O TYR A 39 -0.526 -5.639 0.248 1.00 0.23 O ATOM 591 CB TYR A 39 2.476 -5.367 -1.460 1.00 0.29 C ATOM 592 CG TYR A 39 3.416 -5.869 -2.541 1.00 0.89 C ATOM 593 CD1 TYR A 39 2.962 -6.664 -3.589 1.00 1.31 C ATOM 594 CD2 TYR A 39 4.767 -5.542 -2.507 1.00 1.55 C ATOM 595 CE1 TYR A 39 3.826 -7.119 -4.566 1.00 2.05 C ATOM 596 CE2 TYR A 39 5.635 -5.993 -3.483 1.00 2.30 C ATOM 597 CZ TYR A 39 5.161 -6.779 -4.509 1.00 2.48 C ATOM 598 OH TYR A 39 6.024 -7.230 -5.481 1.00 3.28 O ATOM 0 H TYR A 39 0.229 -5.262 -2.669 1.00 0.20 H new ATOM 0 HA TYR A 39 1.621 -7.321 -1.116 1.00 0.18 H new ATOM 0 HB2 TYR A 39 2.100 -4.386 -1.751 1.00 0.29 H new ATOM 0 HB3 TYR A 39 3.043 -5.230 -0.539 1.00 0.29 H new ATOM 0 HD1 TYR A 39 1.916 -6.930 -3.639 1.00 1.31 H new ATOM 0 HD2 TYR A 39 5.144 -4.925 -1.705 1.00 1.55 H new ATOM 0 HE1 TYR A 39 3.458 -7.738 -5.371 1.00 2.05 H new ATOM 0 HE2 TYR A 39 6.682 -5.730 -3.441 1.00 2.30 H new ATOM 0 HH TYR A 39 6.928 -6.900 -5.295 1.00 3.28 H new ATOM 608 N GLU A 40 1.493 -5.907 1.195 1.00 0.16 N ATOM 609 CA GLU A 40 1.030 -5.553 2.527 1.00 0.18 C ATOM 610 C GLU A 40 2.064 -4.728 3.284 1.00 0.18 C ATOM 611 O GLU A 40 3.270 -4.934 3.147 1.00 0.21 O ATOM 612 CB GLU A 40 0.677 -6.804 3.329 1.00 0.22 C ATOM 613 CG GLU A 40 -0.710 -7.343 3.044 1.00 0.97 C ATOM 614 CD GLU A 40 -1.142 -8.389 4.052 1.00 0.85 C ATOM 615 OE1 GLU A 40 -0.519 -9.472 4.088 1.00 1.32 O ATOM 616 OE2 GLU A 40 -2.104 -8.129 4.804 1.00 0.71 O ATOM 0 H GLU A 40 2.483 -6.146 1.139 1.00 0.16 H new ATOM 0 HA GLU A 40 0.135 -4.944 2.403 1.00 0.18 H new ATOM 0 HB2 GLU A 40 1.410 -7.581 3.113 1.00 0.22 H new ATOM 0 HB3 GLU A 40 0.757 -6.577 4.392 1.00 0.22 H new ATOM 0 HG2 GLU A 40 -1.425 -6.520 3.049 1.00 0.97 H new ATOM 0 HG3 GLU A 40 -0.730 -7.776 2.044 1.00 0.97 H new ATOM 623 N GLY A 41 1.569 -3.792 4.085 1.00 0.19 N ATOM 624 CA GLY A 41 2.434 -2.937 4.874 1.00 0.21 C ATOM 625 C GLY A 41 1.651 -2.172 5.921 1.00 0.19 C ATOM 626 O GLY A 41 0.511 -2.524 6.223 1.00 0.24 O ATOM 0 H GLY A 41 0.572 -3.609 4.202 1.00 0.19 H new ATOM 0 HA2 GLY A 41 3.200 -3.541 5.360 1.00 0.21 H new ATOM 0 HA3 GLY A 41 2.950 -2.235 4.219 1.00 0.21 H new ATOM 630 N MET A 42 2.250 -1.125 6.479 1.00 0.17 N ATOM 631 CA MET A 42 1.575 -0.327 7.498 1.00 0.22 C ATOM 632 C MET A 42 1.804 1.164 7.285 1.00 0.27 C ATOM 633 O MET A 42 2.793 1.580 6.675 1.00 0.27 O ATOM 634 CB MET A 42 2.049 -0.719 8.902 1.00 0.31 C ATOM 635 CG MET A 42 2.387 -2.193 9.050 1.00 0.94 C ATOM 636 SD MET A 42 2.954 -2.611 10.711 1.00 1.52 S ATOM 637 CE MET A 42 4.440 -1.616 10.827 1.00 1.93 C ATOM 0 H MET A 42 3.192 -0.811 6.246 1.00 0.17 H new ATOM 0 HA MET A 42 0.508 -0.531 7.408 1.00 0.22 H new ATOM 0 HB2 MET A 42 2.929 -0.128 9.156 1.00 0.31 H new ATOM 0 HB3 MET A 42 1.273 -0.461 9.622 1.00 0.31 H new ATOM 0 HG2 MET A 42 1.507 -2.790 8.809 1.00 0.94 H new ATOM 0 HG3 MET A 42 3.160 -2.459 8.329 1.00 0.94 H new ATOM 0 HE1 MET A 42 5.091 -2.023 11.601 1.00 1.93 H new ATOM 0 HE2 MET A 42 4.962 -1.628 9.870 1.00 1.93 H new ATOM 0 HE3 MET A 42 4.172 -0.590 11.081 1.00 1.93 H new ATOM 647 N ILE A 43 0.867 1.956 7.787 1.00 0.39 N ATOM 648 CA ILE A 43 0.941 3.407 7.693 1.00 0.52 C ATOM 649 C ILE A 43 0.462 4.041 8.997 1.00 0.59 C ATOM 650 O ILE A 43 -0.652 3.777 9.449 1.00 0.71 O ATOM 651 CB ILE A 43 0.103 3.947 6.514 1.00 0.62 C ATOM 652 CG1 ILE A 43 0.107 5.479 6.505 1.00 0.77 C ATOM 653 CG2 ILE A 43 -1.322 3.418 6.581 1.00 0.65 C ATOM 654 CD1 ILE A 43 1.441 6.086 6.104 1.00 1.48 C ATOM 0 H ILE A 43 0.037 1.612 8.269 1.00 0.39 H new ATOM 0 HA ILE A 43 1.983 3.673 7.515 1.00 0.52 H new ATOM 0 HB ILE A 43 0.556 3.597 5.586 1.00 0.62 H new ATOM 0 HG12 ILE A 43 -0.663 5.831 5.818 1.00 0.77 H new ATOM 0 HG13 ILE A 43 -0.162 5.840 7.498 1.00 0.77 H new ATOM 0 HG21 ILE A 43 -1.896 3.810 5.741 1.00 0.65 H new ATOM 0 HG22 ILE A 43 -1.308 2.329 6.534 1.00 0.65 H new ATOM 0 HG23 ILE A 43 -1.784 3.735 7.516 1.00 0.65 H new ATOM 0 HD11 ILE A 43 1.366 7.173 6.121 1.00 1.48 H new ATOM 0 HD12 ILE A 43 2.212 5.765 6.804 1.00 1.48 H new ATOM 0 HD13 ILE A 43 1.703 5.756 5.099 1.00 1.48 H new ATOM 666 N HIS A 44 1.318 4.867 9.595 1.00 0.64 N ATOM 667 CA HIS A 44 1.004 5.536 10.857 1.00 0.75 C ATOM 668 C HIS A 44 0.910 4.525 11.997 1.00 0.90 C ATOM 669 O HIS A 44 1.815 4.428 12.827 1.00 1.30 O ATOM 670 CB HIS A 44 -0.301 6.329 10.746 1.00 1.03 C ATOM 671 CG HIS A 44 -0.611 7.141 11.965 1.00 1.53 C ATOM 672 ND1 HIS A 44 -0.073 8.391 12.194 1.00 1.87 N ATOM 673 CD2 HIS A 44 -1.411 6.879 13.026 1.00 2.55 C ATOM 674 CE1 HIS A 44 -0.526 8.859 13.343 1.00 2.62 C ATOM 675 NE2 HIS A 44 -1.340 7.962 13.866 1.00 3.05 N ATOM 0 H HIS A 44 2.241 5.091 9.223 1.00 0.64 H new ATOM 0 HA HIS A 44 1.813 6.233 11.075 1.00 0.75 H new ATOM 0 HB2 HIS A 44 -0.242 6.992 9.883 1.00 1.03 H new ATOM 0 HB3 HIS A 44 -1.123 5.637 10.561 1.00 1.03 H new ATOM 0 HD2 HIS A 44 -1.996 5.985 13.182 1.00 2.55 H new ATOM 0 HE1 HIS A 44 -0.273 9.814 13.780 1.00 2.62 H new ATOM 0 HE2 HIS A 44 -1.836 8.058 14.752 1.00 3.05 H new ATOM 684 N GLY A 45 -0.186 3.772 12.034 1.00 0.87 N ATOM 685 CA GLY A 45 -0.369 2.778 13.074 1.00 1.26 C ATOM 686 C GLY A 45 -1.362 1.698 12.685 1.00 0.94 C ATOM 687 O GLY A 45 -2.047 1.141 13.543 1.00 0.92 O ATOM 0 H GLY A 45 -0.950 3.834 11.361 1.00 0.87 H new ATOM 0 HA2 GLY A 45 0.592 2.317 13.303 1.00 1.26 H new ATOM 0 HA3 GLY A 45 -0.712 3.270 13.984 1.00 1.26 H new ATOM 691 N GLU A 46 -1.443 1.398 11.389 1.00 0.74 N ATOM 692 CA GLU A 46 -2.366 0.375 10.902 1.00 0.53 C ATOM 693 C GLU A 46 -1.769 -0.408 9.740 1.00 0.41 C ATOM 694 O GLU A 46 -1.007 0.130 8.940 1.00 0.43 O ATOM 695 CB GLU A 46 -3.690 1.010 10.470 1.00 0.68 C ATOM 696 CG GLU A 46 -4.422 1.725 11.597 1.00 1.48 C ATOM 697 CD GLU A 46 -5.728 2.345 11.142 1.00 2.07 C ATOM 698 OE1 GLU A 46 -5.699 3.493 10.649 1.00 2.76 O ATOM 699 OE2 GLU A 46 -6.778 1.684 11.279 1.00 2.44 O ATOM 0 H GLU A 46 -0.885 1.846 10.662 1.00 0.74 H new ATOM 0 HA GLU A 46 -2.549 -0.318 11.723 1.00 0.53 H new ATOM 0 HB2 GLU A 46 -3.497 1.720 9.666 1.00 0.68 H new ATOM 0 HB3 GLU A 46 -4.338 0.235 10.062 1.00 0.68 H new ATOM 0 HG2 GLU A 46 -4.621 1.018 12.402 1.00 1.48 H new ATOM 0 HG3 GLU A 46 -3.778 2.503 12.008 1.00 1.48 H new ATOM 706 N SER A 47 -2.130 -1.685 9.657 1.00 0.36 N ATOM 707 CA SER A 47 -1.637 -2.560 8.598 1.00 0.30 C ATOM 708 C SER A 47 -2.743 -2.872 7.591 1.00 0.27 C ATOM 709 O SER A 47 -3.927 -2.704 7.883 1.00 0.36 O ATOM 710 CB SER A 47 -1.099 -3.860 9.198 1.00 0.39 C ATOM 711 OG SER A 47 -0.101 -3.600 10.170 1.00 1.26 O ATOM 0 H SER A 47 -2.765 -2.139 10.314 1.00 0.36 H new ATOM 0 HA SER A 47 -0.831 -2.044 8.077 1.00 0.30 H new ATOM 0 HB2 SER A 47 -1.916 -4.420 9.653 1.00 0.39 H new ATOM 0 HB3 SER A 47 -0.686 -4.485 8.407 1.00 0.39 H new ATOM 0 HG SER A 47 0.225 -4.447 10.539 1.00 1.26 H new ATOM 717 N GLY A 48 -2.344 -3.325 6.405 1.00 0.25 N ATOM 718 CA GLY A 48 -3.308 -3.659 5.369 1.00 0.27 C ATOM 719 C GLY A 48 -2.638 -3.987 4.049 1.00 0.24 C ATOM 720 O GLY A 48 -1.423 -3.846 3.916 1.00 0.30 O ATOM 0 H GLY A 48 -1.369 -3.467 6.142 1.00 0.25 H new ATOM 0 HA2 GLY A 48 -3.906 -4.511 5.693 1.00 0.27 H new ATOM 0 HA3 GLY A 48 -3.993 -2.823 5.229 1.00 0.27 H new ATOM 724 N PHE A 49 -3.424 -4.425 3.068 1.00 0.23 N ATOM 725 CA PHE A 49 -2.877 -4.766 1.758 1.00 0.23 C ATOM 726 C PHE A 49 -3.191 -3.682 0.733 1.00 0.25 C ATOM 727 O PHE A 49 -4.175 -2.951 0.871 1.00 0.33 O ATOM 728 CB PHE A 49 -3.409 -6.122 1.278 1.00 0.38 C ATOM 729 CG PHE A 49 -4.875 -6.132 0.946 1.00 0.62 C ATOM 730 CD1 PHE A 49 -5.312 -5.814 -0.330 1.00 0.96 C ATOM 731 CD2 PHE A 49 -5.817 -6.449 1.914 1.00 0.95 C ATOM 732 CE1 PHE A 49 -6.659 -5.814 -0.636 1.00 1.38 C ATOM 733 CE2 PHE A 49 -7.166 -6.452 1.612 1.00 1.38 C ATOM 734 CZ PHE A 49 -7.585 -6.169 0.329 1.00 1.55 C ATOM 0 H PHE A 49 -4.433 -4.551 3.154 1.00 0.23 H new ATOM 0 HA PHE A 49 -1.794 -4.837 1.861 1.00 0.23 H new ATOM 0 HB2 PHE A 49 -2.847 -6.427 0.395 1.00 0.38 H new ATOM 0 HB3 PHE A 49 -3.219 -6.867 2.050 1.00 0.38 H new ATOM 0 HD1 PHE A 49 -4.591 -5.563 -1.094 1.00 0.96 H new ATOM 0 HD2 PHE A 49 -5.493 -6.696 2.914 1.00 0.95 H new ATOM 0 HE1 PHE A 49 -6.989 -5.537 -1.627 1.00 1.38 H new ATOM 0 HE2 PHE A 49 -7.891 -6.676 2.380 1.00 1.38 H new ATOM 0 HZ PHE A 49 -8.634 -6.224 0.078 1.00 1.55 H new ATOM 744 N PHE A 50 -2.347 -3.581 -0.292 1.00 0.30 N ATOM 745 CA PHE A 50 -2.537 -2.586 -1.338 1.00 0.44 C ATOM 746 C PHE A 50 -1.908 -3.028 -2.667 1.00 0.36 C ATOM 747 O PHE A 50 -0.684 -3.033 -2.819 1.00 0.35 O ATOM 748 CB PHE A 50 -1.951 -1.237 -0.903 1.00 0.63 C ATOM 749 CG PHE A 50 -0.567 -1.329 -0.318 1.00 1.77 C ATOM 750 CD1 PHE A 50 -0.384 -1.698 1.005 1.00 2.48 C ATOM 751 CD2 PHE A 50 0.547 -1.043 -1.091 1.00 2.47 C ATOM 752 CE1 PHE A 50 0.884 -1.783 1.546 1.00 3.75 C ATOM 753 CE2 PHE A 50 1.818 -1.126 -0.555 1.00 3.70 C ATOM 754 CZ PHE A 50 1.987 -1.496 0.764 1.00 4.33 C ATOM 0 H PHE A 50 -1.528 -4.176 -0.418 1.00 0.30 H new ATOM 0 HA PHE A 50 -3.610 -2.479 -1.497 1.00 0.44 H new ATOM 0 HB2 PHE A 50 -1.926 -0.569 -1.764 1.00 0.63 H new ATOM 0 HB3 PHE A 50 -2.616 -0.784 -0.167 1.00 0.63 H new ATOM 0 HD1 PHE A 50 -1.243 -1.922 1.620 1.00 2.48 H new ATOM 0 HD2 PHE A 50 0.421 -0.752 -2.123 1.00 2.47 H new ATOM 0 HE1 PHE A 50 1.013 -2.073 2.578 1.00 3.75 H new ATOM 0 HE2 PHE A 50 2.679 -0.902 -1.168 1.00 3.70 H new ATOM 0 HZ PHE A 50 2.980 -1.561 1.184 1.00 4.33 H new ATOM 764 N PRO A 51 -2.744 -3.470 -3.629 1.00 0.36 N ATOM 765 CA PRO A 51 -2.286 -3.866 -4.964 1.00 0.36 C ATOM 766 C PRO A 51 -1.374 -2.823 -5.599 1.00 0.28 C ATOM 767 O PRO A 51 -1.556 -1.619 -5.412 1.00 0.30 O ATOM 768 CB PRO A 51 -3.584 -4.010 -5.776 1.00 0.48 C ATOM 769 CG PRO A 51 -4.696 -3.592 -4.867 1.00 0.47 C ATOM 770 CD PRO A 51 -4.177 -3.721 -3.466 1.00 0.42 C ATOM 0 HA PRO A 51 -1.693 -4.780 -4.928 1.00 0.36 H new ATOM 0 HB2 PRO A 51 -3.556 -3.385 -6.669 1.00 0.48 H new ATOM 0 HB3 PRO A 51 -3.721 -5.038 -6.111 1.00 0.48 H new ATOM 0 HG2 PRO A 51 -5.001 -2.566 -5.074 1.00 0.47 H new ATOM 0 HG3 PRO A 51 -5.574 -4.221 -5.014 1.00 0.47 H new ATOM 0 HD2 PRO A 51 -4.641 -2.999 -2.794 1.00 0.42 H new ATOM 0 HD3 PRO A 51 -4.370 -4.711 -3.052 1.00 0.42 H new ATOM 778 N ILE A 52 -0.390 -3.303 -6.354 1.00 0.29 N ATOM 779 CA ILE A 52 0.571 -2.430 -7.019 1.00 0.34 C ATOM 780 C ILE A 52 -0.111 -1.504 -8.024 1.00 0.34 C ATOM 781 O ILE A 52 0.419 -0.447 -8.363 1.00 0.41 O ATOM 782 CB ILE A 52 1.651 -3.251 -7.753 1.00 0.52 C ATOM 783 CG1 ILE A 52 2.200 -4.348 -6.840 1.00 0.63 C ATOM 784 CG2 ILE A 52 2.776 -2.342 -8.230 1.00 0.64 C ATOM 785 CD1 ILE A 52 3.116 -5.321 -7.550 1.00 0.83 C ATOM 0 H ILE A 52 -0.237 -4.298 -6.521 1.00 0.29 H new ATOM 0 HA ILE A 52 1.037 -1.827 -6.240 1.00 0.34 H new ATOM 0 HB ILE A 52 1.195 -3.723 -8.624 1.00 0.52 H new ATOM 0 HG12 ILE A 52 2.743 -3.886 -6.015 1.00 0.63 H new ATOM 0 HG13 ILE A 52 1.366 -4.898 -6.404 1.00 0.63 H new ATOM 0 HG21 ILE A 52 3.530 -2.936 -8.746 1.00 0.64 H new ATOM 0 HG22 ILE A 52 2.374 -1.594 -8.913 1.00 0.64 H new ATOM 0 HG23 ILE A 52 3.230 -1.845 -7.373 1.00 0.64 H new ATOM 0 HD11 ILE A 52 3.468 -6.072 -6.842 1.00 0.83 H new ATOM 0 HD12 ILE A 52 2.571 -5.811 -8.357 1.00 0.83 H new ATOM 0 HD13 ILE A 52 3.969 -4.783 -7.963 1.00 0.83 H new ATOM 797 N ASN A 53 -1.290 -1.904 -8.490 1.00 0.36 N ATOM 798 CA ASN A 53 -2.036 -1.118 -9.460 1.00 0.51 C ATOM 799 C ASN A 53 -2.667 0.120 -8.822 1.00 0.55 C ATOM 800 O ASN A 53 -3.522 0.769 -9.427 1.00 0.77 O ATOM 801 CB ASN A 53 -3.118 -1.985 -10.102 1.00 0.58 C ATOM 802 CG ASN A 53 -2.537 -3.076 -10.980 1.00 1.39 C ATOM 803 OD1 ASN A 53 -2.260 -4.183 -10.515 1.00 2.30 O ATOM 804 ND2 ASN A 53 -2.350 -2.770 -12.259 1.00 2.01 N ATOM 0 H ASN A 53 -1.748 -2.771 -8.209 1.00 0.36 H new ATOM 0 HA ASN A 53 -1.337 -0.775 -10.223 1.00 0.51 H new ATOM 0 HB2 ASN A 53 -3.729 -2.437 -9.321 1.00 0.58 H new ATOM 0 HB3 ASN A 53 -3.778 -1.355 -10.698 1.00 0.58 H new ATOM 0 HD21 ASN A 53 -1.963 -3.464 -12.898 1.00 2.01 H new ATOM 0 HD22 ASN A 53 -2.593 -1.841 -12.602 1.00 2.01 H new ATOM 811 N TYR A 54 -2.246 0.446 -7.603 1.00 0.42 N ATOM 812 CA TYR A 54 -2.775 1.612 -6.900 1.00 0.55 C ATOM 813 C TYR A 54 -1.650 2.447 -6.297 1.00 0.43 C ATOM 814 O TYR A 54 -1.879 3.556 -5.813 1.00 0.36 O ATOM 815 CB TYR A 54 -3.751 1.180 -5.806 1.00 0.68 C ATOM 816 CG TYR A 54 -5.089 0.716 -6.337 1.00 1.50 C ATOM 817 CD1 TYR A 54 -5.296 -0.614 -6.682 1.00 2.26 C ATOM 818 CD2 TYR A 54 -6.145 1.604 -6.493 1.00 1.82 C ATOM 819 CE1 TYR A 54 -6.515 -1.044 -7.167 1.00 3.24 C ATOM 820 CE2 TYR A 54 -7.368 1.182 -6.978 1.00 2.77 C ATOM 821 CZ TYR A 54 -7.550 -0.136 -7.315 1.00 3.47 C ATOM 822 OH TYR A 54 -8.765 -0.566 -7.797 1.00 4.47 O ATOM 0 H TYR A 54 -1.543 -0.078 -7.083 1.00 0.42 H new ATOM 0 HA TYR A 54 -3.307 2.227 -7.626 1.00 0.55 H new ATOM 0 HB2 TYR A 54 -3.300 0.374 -5.226 1.00 0.68 H new ATOM 0 HB3 TYR A 54 -3.910 2.014 -5.123 1.00 0.68 H new ATOM 0 HD1 TYR A 54 -4.490 -1.323 -6.569 1.00 2.26 H new ATOM 0 HD2 TYR A 54 -6.008 2.643 -6.231 1.00 1.82 H new ATOM 0 HE1 TYR A 54 -6.660 -2.082 -7.429 1.00 3.24 H new ATOM 0 HE2 TYR A 54 -8.178 1.887 -7.092 1.00 2.77 H new ATOM 0 HH TYR A 54 -9.386 0.191 -7.841 1.00 4.47 H new ATOM 832 N VAL A 55 -0.433 1.910 -6.328 1.00 0.41 N ATOM 833 CA VAL A 55 0.726 2.611 -5.787 1.00 0.32 C ATOM 834 C VAL A 55 1.948 2.422 -6.675 1.00 0.34 C ATOM 835 O VAL A 55 1.915 1.671 -7.650 1.00 0.41 O ATOM 836 CB VAL A 55 1.076 2.133 -4.362 1.00 0.33 C ATOM 837 CG1 VAL A 55 -0.081 2.391 -3.408 1.00 0.38 C ATOM 838 CG2 VAL A 55 1.448 0.658 -4.366 1.00 0.43 C ATOM 0 H VAL A 55 -0.225 0.992 -6.722 1.00 0.41 H new ATOM 0 HA VAL A 55 0.455 3.666 -5.751 1.00 0.32 H new ATOM 0 HB VAL A 55 1.938 2.702 -4.015 1.00 0.33 H new ATOM 0 HG11 VAL A 55 0.187 2.046 -2.409 1.00 0.38 H new ATOM 0 HG12 VAL A 55 -0.296 3.459 -3.378 1.00 0.38 H new ATOM 0 HG13 VAL A 55 -0.964 1.853 -3.753 1.00 0.38 H new ATOM 0 HG21 VAL A 55 1.691 0.341 -3.352 1.00 0.43 H new ATOM 0 HG22 VAL A 55 0.607 0.072 -4.737 1.00 0.43 H new ATOM 0 HG23 VAL A 55 2.312 0.502 -5.012 1.00 0.43 H new ATOM 848 N GLU A 56 3.022 3.115 -6.327 1.00 0.29 N ATOM 849 CA GLU A 56 4.270 3.028 -7.068 1.00 0.34 C ATOM 850 C GLU A 56 5.432 2.872 -6.098 1.00 0.29 C ATOM 851 O GLU A 56 5.871 3.843 -5.478 1.00 0.27 O ATOM 852 CB GLU A 56 4.465 4.273 -7.936 1.00 0.39 C ATOM 853 CG GLU A 56 5.695 4.210 -8.827 1.00 0.82 C ATOM 854 CD GLU A 56 5.800 5.399 -9.762 1.00 1.46 C ATOM 855 OE1 GLU A 56 6.370 6.432 -9.349 1.00 2.09 O ATOM 856 OE2 GLU A 56 5.312 5.298 -10.908 1.00 2.05 O ATOM 0 H GLU A 56 3.053 3.749 -5.529 1.00 0.29 H new ATOM 0 HA GLU A 56 4.233 2.157 -7.723 1.00 0.34 H new ATOM 0 HB2 GLU A 56 3.582 4.412 -8.560 1.00 0.39 H new ATOM 0 HB3 GLU A 56 4.540 5.148 -7.290 1.00 0.39 H new ATOM 0 HG2 GLU A 56 6.588 4.163 -8.204 1.00 0.82 H new ATOM 0 HG3 GLU A 56 5.667 3.292 -9.414 1.00 0.82 H new ATOM 863 N VAL A 57 5.911 1.642 -5.954 1.00 0.32 N ATOM 864 CA VAL A 57 7.013 1.352 -5.048 1.00 0.31 C ATOM 865 C VAL A 57 8.269 2.125 -5.435 1.00 0.35 C ATOM 866 O VAL A 57 8.826 1.932 -6.516 1.00 0.46 O ATOM 867 CB VAL A 57 7.331 -0.156 -5.015 1.00 0.40 C ATOM 868 CG1 VAL A 57 8.474 -0.445 -4.053 1.00 1.00 C ATOM 869 CG2 VAL A 57 6.092 -0.952 -4.635 1.00 1.18 C ATOM 0 H VAL A 57 5.552 0.829 -6.454 1.00 0.32 H new ATOM 0 HA VAL A 57 6.696 1.668 -4.054 1.00 0.31 H new ATOM 0 HB VAL A 57 7.644 -0.463 -6.013 1.00 0.40 H new ATOM 0 HG11 VAL A 57 8.682 -1.515 -4.046 1.00 1.00 H new ATOM 0 HG12 VAL A 57 9.365 0.095 -4.374 1.00 1.00 H new ATOM 0 HG13 VAL A 57 8.196 -0.122 -3.050 1.00 1.00 H new ATOM 0 HG21 VAL A 57 6.334 -2.015 -4.616 1.00 1.18 H new ATOM 0 HG22 VAL A 57 5.748 -0.641 -3.649 1.00 1.18 H new ATOM 0 HG23 VAL A 57 5.305 -0.772 -5.367 1.00 1.18 H new ATOM 879 N ILE A 58 8.706 3.002 -4.536 1.00 0.32 N ATOM 880 CA ILE A 58 9.894 3.815 -4.764 1.00 0.41 C ATOM 881 C ILE A 58 11.157 2.961 -4.735 1.00 0.47 C ATOM 882 O ILE A 58 12.007 3.063 -5.620 1.00 0.56 O ATOM 883 CB ILE A 58 10.017 4.928 -3.705 1.00 0.47 C ATOM 884 CG1 ILE A 58 8.731 5.757 -3.652 1.00 0.52 C ATOM 885 CG2 ILE A 58 11.216 5.817 -4.007 1.00 0.60 C ATOM 886 CD1 ILE A 58 8.692 6.746 -2.506 1.00 1.31 C ATOM 0 H ILE A 58 8.251 3.168 -3.638 1.00 0.32 H new ATOM 0 HA ILE A 58 9.788 4.267 -5.750 1.00 0.41 H new ATOM 0 HB ILE A 58 10.169 4.466 -2.730 1.00 0.47 H new ATOM 0 HG12 ILE A 58 8.619 6.298 -4.591 1.00 0.52 H new ATOM 0 HG13 ILE A 58 7.878 5.084 -3.568 1.00 0.52 H new ATOM 0 HG21 ILE A 58 11.289 6.598 -3.250 1.00 0.60 H new ATOM 0 HG22 ILE A 58 12.126 5.216 -3.998 1.00 0.60 H new ATOM 0 HG23 ILE A 58 11.092 6.274 -4.989 1.00 0.60 H new ATOM 0 HD11 ILE A 58 7.752 7.297 -2.533 1.00 1.31 H new ATOM 0 HD12 ILE A 58 8.772 6.210 -1.560 1.00 1.31 H new ATOM 0 HD13 ILE A 58 9.524 7.444 -2.599 1.00 1.31 H new ATOM 898 N VAL A 59 11.276 2.122 -3.711 1.00 0.52 N ATOM 899 CA VAL A 59 12.436 1.251 -3.564 1.00 0.65 C ATOM 900 C VAL A 59 12.086 -0.197 -3.914 1.00 0.67 C ATOM 901 O VAL A 59 11.411 -0.877 -3.142 1.00 0.68 O ATOM 902 CB VAL A 59 12.994 1.301 -2.128 1.00 0.79 C ATOM 903 CG1 VAL A 59 14.195 0.378 -1.984 1.00 1.36 C ATOM 904 CG2 VAL A 59 13.361 2.727 -1.752 1.00 1.54 C ATOM 0 H VAL A 59 10.582 2.027 -2.970 1.00 0.52 H new ATOM 0 HA VAL A 59 13.196 1.614 -4.255 1.00 0.65 H new ATOM 0 HB VAL A 59 12.219 0.954 -1.445 1.00 0.79 H new ATOM 0 HG11 VAL A 59 14.573 0.429 -0.963 1.00 1.36 H new ATOM 0 HG12 VAL A 59 13.896 -0.646 -2.210 1.00 1.36 H new ATOM 0 HG13 VAL A 59 14.978 0.689 -2.676 1.00 1.36 H new ATOM 0 HG21 VAL A 59 13.753 2.746 -0.735 1.00 1.54 H new ATOM 0 HG22 VAL A 59 14.119 3.101 -2.440 1.00 1.54 H new ATOM 0 HG23 VAL A 59 12.474 3.358 -1.810 1.00 1.54 H new ATOM 914 N PRO A 60 12.539 -0.689 -5.086 1.00 0.90 N ATOM 915 CA PRO A 60 12.265 -2.063 -5.523 1.00 1.06 C ATOM 916 C PRO A 60 12.691 -3.097 -4.484 1.00 1.09 C ATOM 917 O PRO A 60 13.875 -3.496 -4.494 1.00 1.61 O ATOM 918 CB PRO A 60 13.102 -2.210 -6.797 1.00 1.33 C ATOM 919 CG PRO A 60 13.282 -0.819 -7.297 1.00 1.52 C ATOM 920 CD PRO A 60 13.344 0.053 -6.075 1.00 1.15 C ATOM 0 HA PRO A 60 11.200 -2.234 -5.677 1.00 1.06 H new ATOM 0 HB2 PRO A 60 14.062 -2.682 -6.587 1.00 1.33 H new ATOM 0 HB3 PRO A 60 12.595 -2.833 -7.534 1.00 1.33 H new ATOM 0 HG2 PRO A 60 14.195 -0.731 -7.886 1.00 1.52 H new ATOM 0 HG3 PRO A 60 12.455 -0.526 -7.944 1.00 1.52 H new ATOM 0 HD2 PRO A 60 14.369 0.195 -5.734 1.00 1.15 H new ATOM 0 HD3 PRO A 60 12.932 1.044 -6.267 1.00 1.15 H new TER 928 PRO A 60