USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 411 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 48 GLN : amide:sc= -0.44 K(o=-9.8,f=-9.2) USER MOD Set 1.2: A 49 GLN : amide:sc= -9.36! C(o=-9.8!,f=-8.3!) USER MOD Set 2.1: A 9 LYS NZ :NH3+ 157:sc= -3.47! (180deg=-5.53!) USER MOD Set 2.2: A 17 THR OG1 : rot 180:sc= -0.278 USER MOD Set 2.3: A 50 GLN : amide:sc= -1.75 K(o=-5.5,f=-11!) USER MOD Single : A 1 ALA N :NH3+ 147:sc= 0.00151 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.809 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 162:sc= -0.0986 (180deg=-0.443) USER MOD Single : A 25 THR OG1 : rot -57:sc= 0.664 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0144 USER MOD Single : A 35 GLN : amide:sc= -1.44 K(o=-1.4,f=0.34) USER MOD Single : A 37 ASN : amide:sc= -2.76 X(o=-2.8,f=-2.5!) USER MOD Single : A 40 SER OG : rot 180:sc= -1.08 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 30:sc= -0.465 USER MOD Single : A 47 GLN : amide:sc= -15.2! C(o=-15!,f=-22!) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -2.63 K(o=-2.6,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.733 25.374 -6.680 1.00 4.61 N ATOM 2 CA ALA A 1 -6.252 24.219 -5.878 1.00 3.83 C ATOM 3 C ALA A 1 -6.518 24.437 -4.393 1.00 3.08 C ATOM 4 O ALA A 1 -6.283 25.521 -3.861 1.00 3.38 O ATOM 5 CB ALA A 1 -4.767 23.992 -6.119 1.00 4.18 C ATOM 0 H1 ALA A 1 -6.113 25.507 -7.504 1.00 4.61 H new ATOM 0 H2 ALA A 1 -7.704 25.191 -7.004 1.00 4.61 H new ATOM 0 H3 ALA A 1 -6.719 26.233 -6.094 1.00 4.61 H new ATOM 0 HA ALA A 1 -6.801 23.333 -6.195 1.00 3.83 H new ATOM 0 HB1 ALA A 1 -4.428 23.143 -5.525 1.00 4.18 H new ATOM 0 HB2 ALA A 1 -4.597 23.787 -7.176 1.00 4.18 H new ATOM 0 HB3 ALA A 1 -4.211 24.883 -5.828 1.00 4.18 H new ATOM 13 N VAL A 2 -7.010 23.396 -3.729 1.00 2.44 N ATOM 14 CA VAL A 2 -7.307 23.467 -2.304 1.00 1.95 C ATOM 15 C VAL A 2 -7.931 22.169 -1.814 1.00 1.93 C ATOM 16 O VAL A 2 -8.463 21.383 -2.597 1.00 2.54 O ATOM 17 CB VAL A 2 -8.250 24.646 -1.982 1.00 1.96 C ATOM 18 CG1 VAL A 2 -9.492 24.597 -2.859 1.00 2.56 C ATOM 19 CG2 VAL A 2 -8.634 24.658 -0.506 1.00 2.46 C ATOM 0 H VAL A 2 -7.211 22.492 -4.156 1.00 2.44 H new ATOM 0 HA VAL A 2 -6.361 23.627 -1.787 1.00 1.95 H new ATOM 0 HB VAL A 2 -7.714 25.570 -2.196 1.00 1.96 H new ATOM 0 HG11 VAL A 2 -10.143 25.437 -2.615 1.00 2.56 H new ATOM 0 HG12 VAL A 2 -9.200 24.657 -3.907 1.00 2.56 H new ATOM 0 HG13 VAL A 2 -10.025 23.662 -2.683 1.00 2.56 H new ATOM 0 HG21 VAL A 2 -9.298 25.499 -0.310 1.00 2.46 H new ATOM 0 HG22 VAL A 2 -9.143 23.727 -0.255 1.00 2.46 H new ATOM 0 HG23 VAL A 2 -7.735 24.756 0.103 1.00 2.46 H new ATOM 29 N ALA A 3 -7.862 21.956 -0.507 1.00 1.62 N ATOM 30 CA ALA A 3 -8.415 20.754 0.103 1.00 1.59 C ATOM 31 C ALA A 3 -9.671 21.072 0.906 1.00 1.61 C ATOM 32 O ALA A 3 -9.738 22.095 1.588 1.00 1.94 O ATOM 33 CB ALA A 3 -7.372 20.083 0.983 1.00 1.81 C ATOM 0 H ALA A 3 -7.428 22.601 0.153 1.00 1.62 H new ATOM 0 HA ALA A 3 -8.695 20.066 -0.695 1.00 1.59 H new ATOM 0 HB1 ALA A 3 -7.798 19.186 1.433 1.00 1.81 H new ATOM 0 HB2 ALA A 3 -6.507 19.810 0.378 1.00 1.81 H new ATOM 0 HB3 ALA A 3 -7.062 20.771 1.769 1.00 1.81 H new ATOM 39 N GLU A 4 -10.663 20.190 0.827 1.00 1.33 N ATOM 40 CA GLU A 4 -11.915 20.388 1.545 1.00 1.44 C ATOM 41 C GLU A 4 -12.446 19.080 2.123 1.00 1.34 C ATOM 42 O GLU A 4 -12.493 18.907 3.341 1.00 1.59 O ATOM 43 CB GLU A 4 -12.964 21.012 0.622 1.00 1.45 C ATOM 44 CG GLU A 4 -12.630 22.432 0.196 1.00 1.73 C ATOM 45 CD GLU A 4 -12.670 23.413 1.351 1.00 2.12 C ATOM 46 OE1 GLU A 4 -11.668 23.500 2.091 1.00 2.68 O ATOM 47 OE2 GLU A 4 -13.702 24.095 1.515 1.00 2.38 O ATOM 0 H GLU A 4 -10.623 19.334 0.274 1.00 1.33 H new ATOM 0 HA GLU A 4 -11.713 21.066 2.375 1.00 1.44 H new ATOM 0 HB2 GLU A 4 -13.070 20.390 -0.267 1.00 1.45 H new ATOM 0 HB3 GLU A 4 -13.929 21.011 1.129 1.00 1.45 H new ATOM 0 HG2 GLU A 4 -11.638 22.448 -0.255 1.00 1.73 H new ATOM 0 HG3 GLU A 4 -13.334 22.752 -0.572 1.00 1.73 H new ATOM 54 N SER A 5 -12.845 18.155 1.253 1.00 1.06 N ATOM 55 CA SER A 5 -13.381 16.877 1.705 1.00 1.02 C ATOM 56 C SER A 5 -12.625 15.699 1.100 1.00 0.85 C ATOM 57 O SER A 5 -12.094 15.782 -0.008 1.00 1.21 O ATOM 58 CB SER A 5 -14.868 16.775 1.362 1.00 1.13 C ATOM 59 OG SER A 5 -15.593 17.861 1.912 1.00 1.80 O ATOM 0 H SER A 5 -12.807 18.266 0.240 1.00 1.06 H new ATOM 0 HA SER A 5 -13.255 16.833 2.787 1.00 1.02 H new ATOM 0 HB2 SER A 5 -14.995 16.760 0.279 1.00 1.13 H new ATOM 0 HB3 SER A 5 -15.269 15.836 1.743 1.00 1.13 H new ATOM 0 HG SER A 5 -16.541 17.774 1.677 1.00 1.80 H new ATOM 65 N VAL A 6 -12.590 14.602 1.848 1.00 0.45 N ATOM 66 CA VAL A 6 -11.913 13.380 1.420 1.00 0.31 C ATOM 67 C VAL A 6 -12.600 12.159 2.030 1.00 0.33 C ATOM 68 O VAL A 6 -12.330 11.793 3.172 1.00 0.55 O ATOM 69 CB VAL A 6 -10.425 13.390 1.831 1.00 0.46 C ATOM 70 CG1 VAL A 6 -9.622 14.289 0.904 1.00 0.90 C ATOM 71 CG2 VAL A 6 -10.268 13.841 3.275 1.00 1.06 C ATOM 0 H VAL A 6 -13.029 14.533 2.766 1.00 0.45 H new ATOM 0 HA VAL A 6 -11.971 13.330 0.333 1.00 0.31 H new ATOM 0 HB VAL A 6 -10.041 12.373 1.746 1.00 0.46 H new ATOM 0 HG11 VAL A 6 -8.575 14.284 1.209 1.00 0.90 H new ATOM 0 HG12 VAL A 6 -9.704 13.922 -0.119 1.00 0.90 H new ATOM 0 HG13 VAL A 6 -10.010 15.306 0.957 1.00 0.90 H new ATOM 0 HG21 VAL A 6 -9.212 13.841 3.543 1.00 1.06 H new ATOM 0 HG22 VAL A 6 -10.671 14.848 3.388 1.00 1.06 H new ATOM 0 HG23 VAL A 6 -10.809 13.158 3.930 1.00 1.06 H new ATOM 81 N ILE A 7 -13.489 11.529 1.266 1.00 0.27 N ATOM 82 CA ILE A 7 -14.224 10.376 1.768 1.00 0.39 C ATOM 83 C ILE A 7 -14.630 9.435 0.644 1.00 0.46 C ATOM 84 O ILE A 7 -15.805 9.364 0.281 1.00 0.96 O ATOM 85 CB ILE A 7 -15.485 10.808 2.540 1.00 0.68 C ATOM 86 CG1 ILE A 7 -15.118 11.809 3.638 1.00 1.30 C ATOM 87 CG2 ILE A 7 -16.183 9.594 3.137 1.00 1.34 C ATOM 88 CD1 ILE A 7 -16.301 12.250 4.475 1.00 1.92 C ATOM 0 H ILE A 7 -13.715 11.795 0.308 1.00 0.27 H new ATOM 0 HA ILE A 7 -13.550 9.850 2.444 1.00 0.39 H new ATOM 0 HB ILE A 7 -16.171 11.292 1.845 1.00 0.68 H new ATOM 0 HG12 ILE A 7 -14.368 11.361 4.291 1.00 1.30 H new ATOM 0 HG13 ILE A 7 -14.660 12.686 3.181 1.00 1.30 H new ATOM 0 HG21 ILE A 7 -17.072 9.916 3.679 1.00 1.34 H new ATOM 0 HG22 ILE A 7 -16.472 8.911 2.338 1.00 1.34 H new ATOM 0 HG23 ILE A 7 -15.505 9.085 3.822 1.00 1.34 H new ATOM 0 HD11 ILE A 7 -15.967 12.959 5.233 1.00 1.92 H new ATOM 0 HD12 ILE A 7 -17.043 12.727 3.834 1.00 1.92 H new ATOM 0 HD13 ILE A 7 -16.746 11.382 4.961 1.00 1.92 H new ATOM 100 N GLY A 8 -13.663 8.718 0.093 1.00 0.32 N ATOM 101 CA GLY A 8 -13.968 7.791 -0.976 1.00 0.59 C ATOM 102 C GLY A 8 -13.047 6.586 -0.997 1.00 0.39 C ATOM 103 O GLY A 8 -11.860 6.693 -1.304 1.00 0.45 O ATOM 0 H GLY A 8 -12.681 8.760 0.364 1.00 0.32 H new ATOM 0 HA2 GLY A 8 -14.999 7.452 -0.872 1.00 0.59 H new ATOM 0 HA3 GLY A 8 -13.898 8.311 -1.931 1.00 0.59 H new ATOM 107 N LYS A 9 -13.614 5.442 -0.661 1.00 0.38 N ATOM 108 CA LYS A 9 -12.914 4.186 -0.634 1.00 0.33 C ATOM 109 C LYS A 9 -13.882 3.125 -1.129 1.00 0.38 C ATOM 110 O LYS A 9 -15.084 3.385 -1.190 1.00 0.47 O ATOM 111 CB LYS A 9 -12.466 3.876 0.799 1.00 0.47 C ATOM 112 CG LYS A 9 -12.169 5.123 1.629 1.00 0.90 C ATOM 113 CD LYS A 9 -11.264 4.835 2.814 1.00 0.62 C ATOM 114 CE LYS A 9 -11.720 3.614 3.607 1.00 1.13 C ATOM 115 NZ LYS A 9 -11.437 2.337 2.896 1.00 1.60 N ATOM 0 H LYS A 9 -14.596 5.366 -0.395 1.00 0.38 H new ATOM 0 HA LYS A 9 -12.025 4.215 -1.265 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -13.243 3.295 1.296 1.00 0.47 H new ATOM 0 HB3 LYS A 9 -11.573 3.251 0.765 1.00 0.47 H new ATOM 0 HG2 LYS A 9 -11.701 5.875 0.993 1.00 0.90 H new ATOM 0 HG3 LYS A 9 -13.107 5.548 1.988 1.00 0.90 H new ATOM 0 HD2 LYS A 9 -10.245 4.676 2.460 1.00 0.62 H new ATOM 0 HD3 LYS A 9 -11.241 5.705 3.471 1.00 0.62 H new ATOM 0 HE2 LYS A 9 -11.220 3.606 4.576 1.00 1.13 H new ATOM 0 HE3 LYS A 9 -12.790 3.689 3.801 1.00 1.13 H new ATOM 0 HZ1 LYS A 9 -11.390 1.559 3.585 1.00 1.60 H new ATOM 0 HZ2 LYS A 9 -12.195 2.147 2.209 1.00 1.60 H new ATOM 0 HZ3 LYS A 9 -10.528 2.412 2.396 1.00 1.60 H new ATOM 129 N ARG A 10 -13.408 1.940 -1.485 1.00 0.41 N ATOM 130 CA ARG A 10 -14.347 0.927 -1.940 1.00 0.57 C ATOM 131 C ARG A 10 -14.911 0.127 -0.771 1.00 0.63 C ATOM 132 O ARG A 10 -15.652 -0.838 -0.953 1.00 0.82 O ATOM 133 CB ARG A 10 -13.743 -0.010 -2.966 1.00 0.61 C ATOM 134 CG ARG A 10 -13.824 0.514 -4.391 1.00 1.08 C ATOM 135 CD ARG A 10 -15.261 0.791 -4.806 1.00 1.40 C ATOM 136 NE ARG A 10 -16.142 -0.339 -4.523 1.00 2.08 N ATOM 137 CZ ARG A 10 -16.346 -1.352 -5.361 1.00 2.76 C ATOM 138 NH1 ARG A 10 -15.709 -1.401 -6.525 1.00 3.07 N ATOM 139 NH2 ARG A 10 -17.181 -2.329 -5.030 1.00 3.63 N ATOM 0 H ARG A 10 -12.426 1.664 -1.470 1.00 0.41 H new ATOM 0 HA ARG A 10 -15.161 1.466 -2.425 1.00 0.57 H new ATOM 0 HB2 ARG A 10 -12.698 -0.188 -2.712 1.00 0.61 H new ATOM 0 HB3 ARG A 10 -14.253 -0.972 -2.912 1.00 0.61 H new ATOM 0 HG2 ARG A 10 -13.237 1.429 -4.477 1.00 1.08 H new ATOM 0 HG3 ARG A 10 -13.382 -0.213 -5.072 1.00 1.08 H new ATOM 0 HD2 ARG A 10 -15.625 1.674 -4.282 1.00 1.40 H new ATOM 0 HD3 ARG A 10 -15.293 1.017 -5.872 1.00 1.40 H new ATOM 0 HE ARG A 10 -16.631 -0.352 -3.628 1.00 2.08 H new ATOM 0 HH11 ARG A 10 -15.058 -0.659 -6.782 1.00 3.07 H new ATOM 0 HH12 ARG A 10 -15.871 -2.181 -7.162 1.00 3.07 H new ATOM 0 HH21 ARG A 10 -17.666 -2.303 -4.133 1.00 3.63 H new ATOM 0 HH22 ARG A 10 -17.337 -3.106 -5.672 1.00 3.63 H new ATOM 153 N VAL A 11 -14.541 0.548 0.426 1.00 0.56 N ATOM 154 CA VAL A 11 -14.994 -0.075 1.662 1.00 0.69 C ATOM 155 C VAL A 11 -14.928 0.942 2.802 1.00 0.70 C ATOM 156 O VAL A 11 -15.007 2.148 2.569 1.00 0.76 O ATOM 157 CB VAL A 11 -14.155 -1.317 2.024 1.00 0.80 C ATOM 158 CG1 VAL A 11 -15.038 -2.368 2.685 1.00 1.30 C ATOM 159 CG2 VAL A 11 -13.458 -1.905 0.807 1.00 1.06 C ATOM 0 H VAL A 11 -13.913 1.338 0.571 1.00 0.56 H new ATOM 0 HA VAL A 11 -16.022 -0.404 1.511 1.00 0.69 H new ATOM 0 HB VAL A 11 -13.381 -1.002 2.724 1.00 0.80 H new ATOM 0 HG11 VAL A 11 -14.437 -3.242 2.937 1.00 1.30 H new ATOM 0 HG12 VAL A 11 -15.477 -1.955 3.593 1.00 1.30 H new ATOM 0 HG13 VAL A 11 -15.832 -2.660 1.998 1.00 1.30 H new ATOM 0 HG21 VAL A 11 -12.878 -2.778 1.106 1.00 1.06 H new ATOM 0 HG22 VAL A 11 -14.203 -2.200 0.068 1.00 1.06 H new ATOM 0 HG23 VAL A 11 -12.793 -1.159 0.373 1.00 1.06 H new ATOM 169 N GLY A 12 -14.787 0.460 4.031 1.00 0.78 N ATOM 170 CA GLY A 12 -14.721 1.354 5.171 1.00 0.98 C ATOM 171 C GLY A 12 -13.300 1.579 5.648 1.00 0.78 C ATOM 172 O GLY A 12 -12.348 1.111 5.026 1.00 1.06 O ATOM 0 H GLY A 12 -14.717 -0.532 4.258 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -15.168 2.312 4.904 1.00 0.98 H new ATOM 0 HA3 GLY A 12 -15.314 0.942 5.987 1.00 0.98 H new ATOM 176 N ASP A 13 -13.160 2.300 6.753 1.00 0.82 N ATOM 177 CA ASP A 13 -11.847 2.585 7.319 1.00 0.83 C ATOM 178 C ASP A 13 -11.585 1.694 8.525 1.00 0.82 C ATOM 179 O ASP A 13 -11.117 2.158 9.565 1.00 1.06 O ATOM 180 CB ASP A 13 -11.750 4.057 7.719 1.00 1.20 C ATOM 181 CG ASP A 13 -11.841 4.986 6.525 1.00 1.80 C ATOM 182 OD1 ASP A 13 -12.974 5.275 6.085 1.00 2.47 O ATOM 183 OD2 ASP A 13 -10.782 5.428 6.034 1.00 2.26 O ATOM 0 H ASP A 13 -13.940 2.699 7.276 1.00 0.82 H new ATOM 0 HA ASP A 13 -11.091 2.378 6.562 1.00 0.83 H new ATOM 0 HB2 ASP A 13 -12.549 4.293 8.422 1.00 1.20 H new ATOM 0 HB3 ASP A 13 -10.807 4.228 8.239 1.00 1.20 H new ATOM 188 N ASP A 14 -11.887 0.410 8.375 1.00 0.89 N ATOM 189 CA ASP A 14 -11.693 -0.552 9.450 1.00 1.16 C ATOM 190 C ASP A 14 -10.527 -1.496 9.144 1.00 0.89 C ATOM 191 O ASP A 14 -9.379 -1.196 9.469 1.00 1.09 O ATOM 192 CB ASP A 14 -12.988 -1.339 9.688 1.00 1.77 C ATOM 193 CG ASP A 14 -12.802 -2.496 10.653 1.00 2.51 C ATOM 194 OD1 ASP A 14 -12.942 -2.278 11.875 1.00 2.64 O ATOM 195 OD2 ASP A 14 -12.519 -3.619 10.187 1.00 3.29 O ATOM 0 H ASP A 14 -12.268 0.011 7.517 1.00 0.89 H new ATOM 0 HA ASP A 14 -11.442 -0.007 10.360 1.00 1.16 H new ATOM 0 HB2 ASP A 14 -13.751 -0.665 10.078 1.00 1.77 H new ATOM 0 HB3 ASP A 14 -13.356 -1.721 8.736 1.00 1.77 H new ATOM 200 N GLY A 15 -10.822 -2.635 8.521 1.00 0.88 N ATOM 201 CA GLY A 15 -9.782 -3.591 8.194 1.00 1.20 C ATOM 202 C GLY A 15 -10.124 -4.415 6.970 1.00 1.08 C ATOM 203 O GLY A 15 -9.692 -5.561 6.844 1.00 1.44 O ATOM 0 H GLY A 15 -11.762 -2.911 8.238 1.00 0.88 H new ATOM 0 HA2 GLY A 15 -8.845 -3.061 8.022 1.00 1.20 H new ATOM 0 HA3 GLY A 15 -9.622 -4.255 9.043 1.00 1.20 H new ATOM 207 N LYS A 16 -10.901 -3.831 6.065 1.00 0.67 N ATOM 208 CA LYS A 16 -11.308 -4.518 4.849 1.00 0.55 C ATOM 209 C LYS A 16 -11.569 -3.522 3.727 1.00 0.43 C ATOM 210 O LYS A 16 -12.678 -3.427 3.215 1.00 0.44 O ATOM 211 CB LYS A 16 -12.566 -5.351 5.105 1.00 0.64 C ATOM 212 CG LYS A 16 -12.372 -6.445 6.141 1.00 1.62 C ATOM 213 CD LYS A 16 -11.414 -7.516 5.646 1.00 1.99 C ATOM 214 CE LYS A 16 -11.974 -8.250 4.439 1.00 2.62 C ATOM 215 NZ LYS A 16 -11.069 -9.338 3.978 1.00 3.40 N ATOM 0 H LYS A 16 -11.262 -2.881 6.153 1.00 0.67 H new ATOM 0 HA LYS A 16 -10.497 -5.180 4.546 1.00 0.55 H new ATOM 0 HB2 LYS A 16 -13.368 -4.690 5.433 1.00 0.64 H new ATOM 0 HB3 LYS A 16 -12.889 -5.803 4.167 1.00 0.64 H new ATOM 0 HG2 LYS A 16 -11.988 -6.010 7.064 1.00 1.62 H new ATOM 0 HG3 LYS A 16 -13.335 -6.898 6.378 1.00 1.62 H new ATOM 0 HD2 LYS A 16 -10.460 -7.059 5.385 1.00 1.99 H new ATOM 0 HD3 LYS A 16 -11.218 -8.228 6.447 1.00 1.99 H new ATOM 0 HE2 LYS A 16 -12.948 -8.671 4.690 1.00 2.62 H new ATOM 0 HE3 LYS A 16 -12.133 -7.542 3.626 1.00 2.62 H new ATOM 0 HZ1 LYS A 16 -11.489 -9.813 3.153 1.00 3.40 H new ATOM 0 HZ2 LYS A 16 -10.148 -8.934 3.713 1.00 3.40 H new ATOM 0 HZ3 LYS A 16 -10.937 -10.028 4.745 1.00 3.40 H new ATOM 229 N THR A 17 -10.529 -2.797 3.344 1.00 0.36 N ATOM 230 CA THR A 17 -10.631 -1.806 2.282 1.00 0.27 C ATOM 231 C THR A 17 -10.424 -2.438 0.917 1.00 0.26 C ATOM 232 O THR A 17 -10.028 -3.598 0.811 1.00 0.33 O ATOM 233 CB THR A 17 -9.599 -0.693 2.465 1.00 0.26 C ATOM 234 OG1 THR A 17 -9.784 0.302 1.463 1.00 0.28 O ATOM 235 CG2 THR A 17 -8.183 -1.246 2.394 1.00 0.32 C ATOM 0 H THR A 17 -9.599 -2.877 3.755 1.00 0.36 H new ATOM 0 HA THR A 17 -11.635 -1.386 2.339 1.00 0.27 H new ATOM 0 HB THR A 17 -9.741 -0.248 3.450 1.00 0.26 H new ATOM 0 HG1 THR A 17 -9.122 1.015 1.584 1.00 0.28 H new ATOM 0 HG21 THR A 17 -7.468 -0.434 2.527 1.00 0.32 H new ATOM 0 HG22 THR A 17 -8.042 -1.987 3.181 1.00 0.32 H new ATOM 0 HG23 THR A 17 -8.024 -1.714 1.423 1.00 0.32 H new ATOM 243 N ILE A 18 -10.693 -1.664 -0.129 1.00 0.22 N ATOM 244 CA ILE A 18 -10.563 -2.169 -1.486 1.00 0.26 C ATOM 245 C ILE A 18 -9.921 -1.165 -2.439 1.00 0.19 C ATOM 246 O ILE A 18 -8.925 -1.485 -3.086 1.00 0.20 O ATOM 247 CB ILE A 18 -11.940 -2.635 -2.034 1.00 0.40 C ATOM 248 CG1 ILE A 18 -12.361 -3.941 -1.358 1.00 0.50 C ATOM 249 CG2 ILE A 18 -11.920 -2.826 -3.552 1.00 0.46 C ATOM 250 CD1 ILE A 18 -13.793 -4.334 -1.646 1.00 1.17 C ATOM 0 H ILE A 18 -11.000 -0.693 -0.062 1.00 0.22 H new ATOM 0 HA ILE A 18 -9.890 -3.025 -1.433 1.00 0.26 H new ATOM 0 HB ILE A 18 -12.662 -1.851 -1.806 1.00 0.40 H new ATOM 0 HG12 ILE A 18 -11.699 -4.742 -1.688 1.00 0.50 H new ATOM 0 HG13 ILE A 18 -12.229 -3.842 -0.281 1.00 0.50 H new ATOM 0 HG21 ILE A 18 -12.903 -3.152 -3.891 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -11.665 -1.882 -4.034 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -11.178 -3.580 -3.814 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -14.023 -5.269 -1.135 1.00 1.17 H new ATOM 0 HD12 ILE A 18 -14.464 -3.552 -1.291 1.00 1.17 H new ATOM 0 HD13 ILE A 18 -13.925 -4.465 -2.720 1.00 1.17 H new ATOM 262 N GLU A 19 -10.466 0.041 -2.538 1.00 0.17 N ATOM 263 CA GLU A 19 -9.905 0.993 -3.481 1.00 0.15 C ATOM 264 C GLU A 19 -10.137 2.442 -3.092 1.00 0.17 C ATOM 265 O GLU A 19 -11.079 2.775 -2.391 1.00 0.29 O ATOM 266 CB GLU A 19 -10.423 0.731 -4.887 1.00 0.23 C ATOM 267 CG GLU A 19 -9.935 1.732 -5.919 1.00 0.78 C ATOM 268 CD GLU A 19 -10.368 1.375 -7.328 1.00 1.29 C ATOM 269 OE1 GLU A 19 -9.663 0.578 -7.981 1.00 1.76 O ATOM 270 OE2 GLU A 19 -11.413 1.892 -7.776 1.00 1.92 O ATOM 0 H GLU A 19 -11.266 0.373 -1.998 1.00 0.17 H new ATOM 0 HA GLU A 19 -8.826 0.837 -3.458 1.00 0.15 H new ATOM 0 HB2 GLU A 19 -10.120 -0.270 -5.195 1.00 0.23 H new ATOM 0 HB3 GLU A 19 -11.513 0.743 -4.870 1.00 0.23 H new ATOM 0 HG2 GLU A 19 -10.314 2.722 -5.666 1.00 0.78 H new ATOM 0 HG3 GLU A 19 -8.847 1.787 -5.880 1.00 0.78 H new ATOM 277 N TYR A 20 -9.267 3.271 -3.643 1.00 0.13 N ATOM 278 CA TYR A 20 -9.206 4.715 -3.390 1.00 0.13 C ATOM 279 C TYR A 20 -10.119 5.611 -4.233 1.00 0.13 C ATOM 280 O TYR A 20 -10.293 5.420 -5.434 1.00 0.17 O ATOM 281 CB TYR A 20 -7.762 5.194 -3.574 1.00 0.14 C ATOM 282 CG TYR A 20 -7.118 4.860 -4.927 1.00 0.17 C ATOM 283 CD1 TYR A 20 -7.855 4.207 -5.905 1.00 0.20 C ATOM 284 CD2 TYR A 20 -5.793 5.181 -5.227 1.00 0.40 C ATOM 285 CE1 TYR A 20 -7.307 3.888 -7.132 1.00 0.20 C ATOM 286 CE2 TYR A 20 -5.238 4.867 -6.453 1.00 0.47 C ATOM 287 CZ TYR A 20 -5.897 4.283 -7.369 1.00 0.31 C ATOM 288 OH TYR A 20 -5.450 3.909 -8.625 1.00 0.38 O ATOM 0 H TYR A 20 -8.556 2.954 -4.302 1.00 0.13 H new ATOM 0 HA TYR A 20 -9.575 4.820 -2.370 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -7.737 6.275 -3.437 1.00 0.14 H new ATOM 0 HB3 TYR A 20 -7.151 4.758 -2.784 1.00 0.14 H new ATOM 0 HD1 TYR A 20 -8.882 3.942 -5.702 1.00 0.20 H new ATOM 0 HD2 TYR A 20 -5.190 5.685 -4.486 1.00 0.40 H new ATOM 0 HE1 TYR A 20 -7.881 3.372 -7.888 1.00 0.20 H new ATOM 0 HE2 TYR A 20 -4.207 5.127 -6.639 1.00 0.47 H new ATOM 0 HH TYR A 20 -4.518 4.190 -8.738 1.00 0.38 H new ATOM 298 N LEU A 21 -10.700 6.610 -3.550 1.00 0.13 N ATOM 299 CA LEU A 21 -11.541 7.617 -4.178 1.00 0.15 C ATOM 300 C LEU A 21 -11.482 8.915 -3.357 1.00 0.18 C ATOM 301 O LEU A 21 -11.894 8.936 -2.203 1.00 0.25 O ATOM 302 CB LEU A 21 -12.993 7.136 -4.307 1.00 0.20 C ATOM 303 CG LEU A 21 -13.183 5.789 -5.003 1.00 0.80 C ATOM 304 CD1 LEU A 21 -13.040 4.646 -4.009 1.00 1.67 C ATOM 305 CD2 LEU A 21 -14.540 5.733 -5.687 1.00 1.26 C ATOM 0 H LEU A 21 -10.593 6.734 -2.543 1.00 0.13 H new ATOM 0 HA LEU A 21 -11.165 7.801 -5.184 1.00 0.15 H new ATOM 0 HB2 LEU A 21 -13.426 7.073 -3.309 1.00 0.20 H new ATOM 0 HB3 LEU A 21 -13.560 7.890 -4.853 1.00 0.20 H new ATOM 0 HG LEU A 21 -12.407 5.681 -5.761 1.00 0.80 H new ATOM 0 HD11 LEU A 21 -13.179 3.696 -4.525 1.00 1.67 H new ATOM 0 HD12 LEU A 21 -12.046 4.675 -3.562 1.00 1.67 H new ATOM 0 HD13 LEU A 21 -13.792 4.748 -3.227 1.00 1.67 H new ATOM 0 HD21 LEU A 21 -14.660 4.767 -6.178 1.00 1.26 H new ATOM 0 HD22 LEU A 21 -15.327 5.863 -4.945 1.00 1.26 H new ATOM 0 HD23 LEU A 21 -14.606 6.528 -6.429 1.00 1.26 H new ATOM 317 N VAL A 22 -10.938 9.988 -3.928 1.00 0.18 N ATOM 318 CA VAL A 22 -10.876 11.262 -3.212 1.00 0.23 C ATOM 319 C VAL A 22 -11.968 12.184 -3.758 1.00 0.27 C ATOM 320 O VAL A 22 -11.925 12.578 -4.924 1.00 0.51 O ATOM 321 CB VAL A 22 -9.475 11.945 -3.322 1.00 0.25 C ATOM 322 CG1 VAL A 22 -9.554 13.472 -3.252 1.00 0.59 C ATOM 323 CG2 VAL A 22 -8.560 11.442 -2.221 1.00 0.55 C ATOM 0 H VAL A 22 -10.540 10.003 -4.867 1.00 0.18 H new ATOM 0 HA VAL A 22 -11.038 11.067 -2.152 1.00 0.23 H new ATOM 0 HB VAL A 22 -9.074 11.679 -4.300 1.00 0.25 H new ATOM 0 HG11 VAL A 22 -8.552 13.892 -3.333 1.00 0.59 H new ATOM 0 HG12 VAL A 22 -10.170 13.842 -4.071 1.00 0.59 H new ATOM 0 HG13 VAL A 22 -9.996 13.770 -2.301 1.00 0.59 H new ATOM 0 HG21 VAL A 22 -7.587 11.925 -2.308 1.00 0.55 H new ATOM 0 HG22 VAL A 22 -8.996 11.677 -1.250 1.00 0.55 H new ATOM 0 HG23 VAL A 22 -8.439 10.363 -2.313 1.00 0.55 H new ATOM 333 N LYS A 23 -12.942 12.528 -2.927 1.00 0.37 N ATOM 334 CA LYS A 23 -14.025 13.396 -3.365 1.00 0.43 C ATOM 335 C LYS A 23 -14.033 14.694 -2.577 1.00 0.50 C ATOM 336 O LYS A 23 -14.417 14.727 -1.409 1.00 0.69 O ATOM 337 CB LYS A 23 -15.377 12.694 -3.230 1.00 0.52 C ATOM 338 CG LYS A 23 -15.572 11.549 -4.212 1.00 0.58 C ATOM 339 CD LYS A 23 -15.205 10.210 -3.595 1.00 1.00 C ATOM 340 CE LYS A 23 -16.197 9.805 -2.513 1.00 1.90 C ATOM 341 NZ LYS A 23 -17.583 9.684 -3.046 1.00 1.88 N ATOM 0 H LYS A 23 -13.005 12.223 -1.956 1.00 0.37 H new ATOM 0 HA LYS A 23 -13.857 13.628 -4.417 1.00 0.43 H new ATOM 0 HB2 LYS A 23 -15.478 12.311 -2.214 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -16.172 13.425 -3.375 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -16.611 11.525 -4.541 1.00 0.58 H new ATOM 0 HG3 LYS A 23 -14.961 11.721 -5.098 1.00 0.58 H new ATOM 0 HD2 LYS A 23 -15.179 9.445 -4.371 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -14.203 10.266 -3.169 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -15.891 8.853 -2.078 1.00 1.90 H new ATOM 0 HE3 LYS A 23 -16.180 10.542 -1.711 1.00 1.90 H new ATOM 0 HZ1 LYS A 23 -18.162 9.127 -2.385 1.00 1.88 H new ATOM 0 HZ2 LYS A 23 -17.997 10.632 -3.155 1.00 1.88 H new ATOM 0 HZ3 LYS A 23 -17.559 9.209 -3.971 1.00 1.88 H new ATOM 355 N TRP A 24 -13.599 15.762 -3.232 1.00 0.52 N ATOM 356 CA TRP A 24 -13.560 17.074 -2.614 1.00 0.60 C ATOM 357 C TRP A 24 -14.931 17.436 -2.054 1.00 0.73 C ATOM 358 O TRP A 24 -15.830 16.599 -2.018 1.00 1.03 O ATOM 359 CB TRP A 24 -13.092 18.105 -3.639 1.00 0.74 C ATOM 360 CG TRP A 24 -11.649 17.926 -3.976 1.00 0.73 C ATOM 361 CD1 TRP A 24 -11.090 17.788 -5.215 1.00 0.80 C ATOM 362 CD2 TRP A 24 -10.581 17.830 -3.037 1.00 0.75 C ATOM 363 NE1 TRP A 24 -9.729 17.630 -5.097 1.00 0.88 N ATOM 364 CE2 TRP A 24 -9.395 17.649 -3.766 1.00 0.86 C ATOM 365 CE3 TRP A 24 -10.517 17.887 -1.643 1.00 0.73 C ATOM 366 CZ2 TRP A 24 -8.158 17.521 -3.147 1.00 0.99 C ATOM 367 CZ3 TRP A 24 -9.293 17.758 -1.030 1.00 0.84 C ATOM 368 CH2 TRP A 24 -8.129 17.576 -1.779 1.00 0.98 C ATOM 0 H TRP A 24 -13.268 15.742 -4.197 1.00 0.52 H new ATOM 0 HA TRP A 24 -12.854 17.065 -1.783 1.00 0.60 H new ATOM 0 HB2 TRP A 24 -13.692 18.017 -4.545 1.00 0.74 H new ATOM 0 HB3 TRP A 24 -13.253 19.109 -3.246 1.00 0.74 H new ATOM 0 HD1 TRP A 24 -11.635 17.801 -6.147 1.00 0.80 H new ATOM 0 HE1 TRP A 24 -9.075 17.517 -5.872 1.00 0.88 H new ATOM 0 HE3 TRP A 24 -11.413 18.030 -1.057 1.00 0.73 H new ATOM 0 HZ2 TRP A 24 -7.254 17.383 -3.722 1.00 0.99 H new ATOM 0 HZ3 TRP A 24 -9.231 17.798 0.047 1.00 0.84 H new ATOM 0 HH2 TRP A 24 -7.183 17.476 -1.267 1.00 0.98 H new ATOM 379 N THR A 25 -15.097 18.682 -1.625 1.00 0.85 N ATOM 380 CA THR A 25 -16.368 19.121 -1.061 1.00 0.99 C ATOM 381 C THR A 25 -17.304 19.675 -2.136 1.00 1.38 C ATOM 382 O THR A 25 -18.002 20.664 -1.914 1.00 1.76 O ATOM 383 CB THR A 25 -16.158 20.191 0.023 1.00 1.31 C ATOM 384 OG1 THR A 25 -17.400 20.480 0.676 1.00 1.51 O ATOM 385 CG2 THR A 25 -15.590 21.468 -0.581 1.00 1.62 C ATOM 0 H THR A 25 -14.374 19.401 -1.656 1.00 0.85 H new ATOM 0 HA THR A 25 -16.829 18.240 -0.614 1.00 0.99 H new ATOM 0 HB THR A 25 -15.447 19.802 0.752 1.00 1.31 H new ATOM 0 HG1 THR A 25 -18.060 20.766 0.011 1.00 1.51 H new ATOM 0 HG21 THR A 25 -15.450 22.211 0.204 1.00 1.62 H new ATOM 0 HG22 THR A 25 -14.631 21.252 -1.052 1.00 1.62 H new ATOM 0 HG23 THR A 25 -16.282 21.856 -1.328 1.00 1.62 H new ATOM 393 N ASP A 26 -17.317 19.029 -3.300 1.00 1.65 N ATOM 394 CA ASP A 26 -18.175 19.454 -4.401 1.00 2.18 C ATOM 395 C ASP A 26 -18.549 18.271 -5.297 1.00 2.41 C ATOM 396 O ASP A 26 -18.956 18.457 -6.444 1.00 2.73 O ATOM 397 CB ASP A 26 -17.482 20.536 -5.231 1.00 2.58 C ATOM 398 CG ASP A 26 -18.414 21.176 -6.242 1.00 3.19 C ATOM 399 OD1 ASP A 26 -18.514 20.651 -7.373 1.00 3.77 O ATOM 400 OD2 ASP A 26 -19.046 22.200 -5.905 1.00 3.41 O ATOM 0 H ASP A 26 -16.744 18.210 -3.504 1.00 1.65 H new ATOM 0 HA ASP A 26 -19.090 19.864 -3.972 1.00 2.18 H new ATOM 0 HB2 ASP A 26 -17.090 21.305 -4.565 1.00 2.58 H new ATOM 0 HB3 ASP A 26 -16.630 20.100 -5.752 1.00 2.58 H new ATOM 405 N MET A 27 -18.407 17.053 -4.767 1.00 2.55 N ATOM 406 CA MET A 27 -18.724 15.839 -5.519 1.00 2.83 C ATOM 407 C MET A 27 -18.196 15.911 -6.950 1.00 1.99 C ATOM 408 O MET A 27 -18.965 16.068 -7.897 1.00 2.63 O ATOM 409 CB MET A 27 -20.236 15.601 -5.535 1.00 4.09 C ATOM 410 CG MET A 27 -20.816 15.281 -4.167 1.00 4.82 C ATOM 411 SD MET A 27 -22.595 14.997 -4.216 1.00 6.12 S ATOM 412 CE MET A 27 -22.917 14.567 -2.507 1.00 6.83 C ATOM 0 H MET A 27 -18.074 16.883 -3.818 1.00 2.55 H new ATOM 0 HA MET A 27 -18.232 15.005 -5.018 1.00 2.83 H new ATOM 0 HB2 MET A 27 -20.731 16.487 -5.932 1.00 4.09 H new ATOM 0 HB3 MET A 27 -20.459 14.780 -6.216 1.00 4.09 H new ATOM 0 HG2 MET A 27 -20.322 14.397 -3.765 1.00 4.82 H new ATOM 0 HG3 MET A 27 -20.602 16.104 -3.485 1.00 4.82 H new ATOM 0 HE1 MET A 27 -23.980 14.362 -2.377 1.00 6.83 H new ATOM 0 HE2 MET A 27 -22.342 13.681 -2.240 1.00 6.83 H new ATOM 0 HE3 MET A 27 -22.626 15.396 -1.862 1.00 6.83 H new ATOM 422 N SER A 28 -16.879 15.795 -7.102 1.00 1.25 N ATOM 423 CA SER A 28 -16.263 15.848 -8.424 1.00 1.16 C ATOM 424 C SER A 28 -15.157 14.800 -8.588 1.00 0.90 C ATOM 425 O SER A 28 -14.478 14.774 -9.613 1.00 1.27 O ATOM 426 CB SER A 28 -15.694 17.244 -8.683 1.00 1.81 C ATOM 427 OG SER A 28 -16.712 18.228 -8.631 1.00 2.22 O ATOM 0 H SER A 28 -16.223 15.665 -6.332 1.00 1.25 H new ATOM 0 HA SER A 28 -17.041 15.625 -9.154 1.00 1.16 H new ATOM 0 HB2 SER A 28 -14.927 17.470 -7.942 1.00 1.81 H new ATOM 0 HB3 SER A 28 -15.211 17.268 -9.660 1.00 1.81 H new ATOM 0 HG SER A 28 -16.322 19.111 -8.798 1.00 2.22 H new ATOM 433 N ASP A 29 -14.976 13.936 -7.587 1.00 0.58 N ATOM 434 CA ASP A 29 -13.949 12.892 -7.649 1.00 0.43 C ATOM 435 C ASP A 29 -12.634 13.430 -8.213 1.00 0.38 C ATOM 436 O ASP A 29 -12.442 13.473 -9.429 1.00 0.52 O ATOM 437 CB ASP A 29 -14.436 11.722 -8.506 1.00 0.61 C ATOM 438 CG ASP A 29 -13.398 10.625 -8.622 1.00 1.33 C ATOM 439 OD1 ASP A 29 -13.380 9.730 -7.749 1.00 1.36 O ATOM 440 OD2 ASP A 29 -12.601 10.659 -9.582 1.00 2.22 O ATOM 0 H ASP A 29 -15.524 13.938 -6.727 1.00 0.58 H new ATOM 0 HA ASP A 29 -13.767 12.548 -6.631 1.00 0.43 H new ATOM 0 HB2 ASP A 29 -15.348 11.312 -8.073 1.00 0.61 H new ATOM 0 HB3 ASP A 29 -14.691 12.085 -9.502 1.00 0.61 H new ATOM 445 N ALA A 30 -11.732 13.830 -7.325 1.00 0.32 N ATOM 446 CA ALA A 30 -10.441 14.357 -7.743 1.00 0.35 C ATOM 447 C ALA A 30 -9.408 13.239 -7.873 1.00 0.37 C ATOM 448 O ALA A 30 -9.368 12.536 -8.882 1.00 0.71 O ATOM 449 CB ALA A 30 -9.982 15.455 -6.794 1.00 0.40 C ATOM 0 H ALA A 30 -11.871 13.799 -6.315 1.00 0.32 H new ATOM 0 HA ALA A 30 -10.550 14.803 -8.732 1.00 0.35 H new ATOM 0 HB1 ALA A 30 -9.015 15.838 -7.121 1.00 0.40 H new ATOM 0 HB2 ALA A 30 -10.712 16.265 -6.794 1.00 0.40 H new ATOM 0 HB3 ALA A 30 -9.890 15.050 -5.786 1.00 0.40 H new ATOM 455 N THR A 31 -8.582 13.081 -6.856 1.00 0.31 N ATOM 456 CA THR A 31 -7.559 12.051 -6.842 1.00 0.29 C ATOM 457 C THR A 31 -8.113 10.758 -6.214 1.00 0.20 C ATOM 458 O THR A 31 -9.158 10.272 -6.645 1.00 0.19 O ATOM 459 CB THR A 31 -6.312 12.553 -6.088 1.00 0.38 C ATOM 460 OG1 THR A 31 -6.662 12.918 -4.747 1.00 1.31 O ATOM 461 CG2 THR A 31 -5.693 13.748 -6.798 1.00 1.25 C ATOM 0 H THR A 31 -8.601 13.662 -6.018 1.00 0.31 H new ATOM 0 HA THR A 31 -7.264 11.825 -7.867 1.00 0.29 H new ATOM 0 HB THR A 31 -5.581 11.745 -6.065 1.00 0.38 H new ATOM 0 HG1 THR A 31 -5.863 13.234 -4.275 1.00 1.31 H new ATOM 0 HG21 THR A 31 -4.815 14.084 -6.247 1.00 1.25 H new ATOM 0 HG22 THR A 31 -5.399 13.460 -7.807 1.00 1.25 H new ATOM 0 HG23 THR A 31 -6.421 14.558 -6.849 1.00 1.25 H new ATOM 469 N TRP A 32 -7.438 10.195 -5.199 1.00 0.18 N ATOM 470 CA TRP A 32 -7.916 8.975 -4.558 1.00 0.16 C ATOM 471 C TRP A 32 -7.460 8.909 -3.099 1.00 0.21 C ATOM 472 O TRP A 32 -6.387 9.408 -2.762 1.00 0.29 O ATOM 473 CB TRP A 32 -7.408 7.758 -5.308 1.00 0.17 C ATOM 474 CG TRP A 32 -7.212 7.987 -6.780 1.00 0.22 C ATOM 475 CD1 TRP A 32 -6.031 8.206 -7.429 1.00 0.29 C ATOM 476 CD2 TRP A 32 -8.236 8.035 -7.781 1.00 0.27 C ATOM 477 NE1 TRP A 32 -6.258 8.383 -8.773 1.00 0.35 N ATOM 478 CE2 TRP A 32 -7.604 8.282 -9.013 1.00 0.34 C ATOM 479 CE3 TRP A 32 -9.627 7.889 -7.754 1.00 0.31 C ATOM 480 CZ2 TRP A 32 -8.314 8.390 -10.207 1.00 0.42 C ATOM 481 CZ3 TRP A 32 -10.331 7.996 -8.939 1.00 0.40 C ATOM 482 CH2 TRP A 32 -9.674 8.244 -10.150 1.00 0.44 C ATOM 0 H TRP A 32 -6.570 10.566 -4.813 1.00 0.18 H new ATOM 0 HA TRP A 32 -9.006 8.985 -4.580 1.00 0.16 H new ATOM 0 HB2 TRP A 32 -6.461 7.443 -4.870 1.00 0.17 H new ATOM 0 HB3 TRP A 32 -8.112 6.938 -5.169 1.00 0.17 H new ATOM 0 HD1 TRP A 32 -5.061 8.236 -6.956 1.00 0.29 H new ATOM 0 HE1 TRP A 32 -5.542 8.561 -9.477 1.00 0.35 H new ATOM 0 HE3 TRP A 32 -10.142 7.696 -6.824 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.810 8.582 -11.143 1.00 0.42 H new ATOM 0 HZ3 TRP A 32 -11.405 7.886 -8.930 1.00 0.40 H new ATOM 0 HH2 TRP A 32 -10.252 8.322 -11.059 1.00 0.44 H new ATOM 493 N GLU A 33 -8.272 8.294 -2.230 1.00 0.20 N ATOM 494 CA GLU A 33 -7.916 8.195 -0.821 1.00 0.26 C ATOM 495 C GLU A 33 -7.134 6.886 -0.531 1.00 0.26 C ATOM 496 O GLU A 33 -5.903 6.906 -0.557 1.00 0.30 O ATOM 497 CB GLU A 33 -9.154 8.356 0.070 1.00 0.30 C ATOM 498 CG GLU A 33 -9.538 9.806 0.327 1.00 0.47 C ATOM 499 CD GLU A 33 -10.344 9.980 1.598 1.00 0.93 C ATOM 500 OE1 GLU A 33 -11.562 9.697 1.572 1.00 1.98 O ATOM 501 OE2 GLU A 33 -9.760 10.393 2.620 1.00 1.06 O ATOM 0 H GLU A 33 -9.164 7.866 -2.478 1.00 0.20 H new ATOM 0 HA GLU A 33 -7.244 9.018 -0.576 1.00 0.26 H new ATOM 0 HB2 GLU A 33 -9.996 7.844 -0.396 1.00 0.30 H new ATOM 0 HB3 GLU A 33 -8.970 7.863 1.025 1.00 0.30 H new ATOM 0 HG2 GLU A 33 -8.634 10.412 0.389 1.00 0.47 H new ATOM 0 HG3 GLU A 33 -10.115 10.180 -0.519 1.00 0.47 H new ATOM 508 N PRO A 34 -7.815 5.737 -0.247 1.00 0.25 N ATOM 509 CA PRO A 34 -7.165 4.442 0.013 1.00 0.28 C ATOM 510 C PRO A 34 -5.772 4.262 -0.628 1.00 0.30 C ATOM 511 O PRO A 34 -4.794 4.722 -0.066 1.00 0.60 O ATOM 512 CB PRO A 34 -8.213 3.485 -0.542 1.00 0.30 C ATOM 513 CG PRO A 34 -9.486 4.093 -0.082 1.00 0.28 C ATOM 514 CD PRO A 34 -9.275 5.587 -0.097 1.00 0.24 C ATOM 0 HA PRO A 34 -6.916 4.294 1.064 1.00 0.28 H new ATOM 0 HB2 PRO A 34 -8.166 3.419 -1.629 1.00 0.30 H new ATOM 0 HB3 PRO A 34 -8.084 2.474 -0.155 1.00 0.30 H new ATOM 0 HG2 PRO A 34 -10.310 3.811 -0.737 1.00 0.28 H new ATOM 0 HG3 PRO A 34 -9.742 3.747 0.919 1.00 0.28 H new ATOM 0 HD2 PRO A 34 -9.812 6.058 -0.920 1.00 0.24 H new ATOM 0 HD3 PRO A 34 -9.632 6.050 0.823 1.00 0.24 H new ATOM 522 N GLN A 35 -5.646 3.572 -1.768 1.00 0.28 N ATOM 523 CA GLN A 35 -4.332 3.368 -2.398 1.00 0.26 C ATOM 524 C GLN A 35 -3.715 4.674 -2.914 1.00 0.23 C ATOM 525 O GLN A 35 -3.338 4.774 -4.080 1.00 0.26 O ATOM 526 CB GLN A 35 -4.450 2.354 -3.539 1.00 0.40 C ATOM 527 CG GLN A 35 -3.115 1.923 -4.131 1.00 0.84 C ATOM 528 CD GLN A 35 -3.272 0.948 -5.282 1.00 1.32 C ATOM 529 OE1 GLN A 35 -3.285 -0.267 -5.085 1.00 2.07 O ATOM 530 NE2 GLN A 35 -3.396 1.475 -6.494 1.00 1.84 N ATOM 0 H GLN A 35 -6.427 3.149 -2.270 1.00 0.28 H new ATOM 0 HA GLN A 35 -3.663 2.982 -1.629 1.00 0.26 H new ATOM 0 HB2 GLN A 35 -4.974 1.471 -3.173 1.00 0.40 H new ATOM 0 HB3 GLN A 35 -5.064 2.784 -4.330 1.00 0.40 H new ATOM 0 HG2 GLN A 35 -2.575 2.804 -4.478 1.00 0.84 H new ATOM 0 HG3 GLN A 35 -2.508 1.463 -3.351 1.00 0.84 H new ATOM 0 HE21 GLN A 35 -3.380 2.488 -6.614 1.00 1.84 H new ATOM 0 HE22 GLN A 35 -3.507 0.867 -7.305 1.00 1.84 H new ATOM 539 N ASP A 36 -3.609 5.667 -2.035 1.00 0.25 N ATOM 540 CA ASP A 36 -3.053 6.959 -2.381 1.00 0.29 C ATOM 541 C ASP A 36 -2.468 7.603 -1.127 1.00 0.34 C ATOM 542 O ASP A 36 -3.201 8.156 -0.317 1.00 0.51 O ATOM 543 CB ASP A 36 -4.132 7.862 -2.996 1.00 0.34 C ATOM 544 CG ASP A 36 -3.787 8.288 -4.410 1.00 0.53 C ATOM 545 OD1 ASP A 36 -3.847 7.434 -5.318 1.00 0.83 O ATOM 546 OD2 ASP A 36 -3.460 9.478 -4.608 1.00 0.83 O ATOM 0 H ASP A 36 -3.909 5.592 -1.063 1.00 0.25 H new ATOM 0 HA ASP A 36 -2.264 6.827 -3.121 1.00 0.29 H new ATOM 0 HB2 ASP A 36 -5.086 7.334 -3.000 1.00 0.34 H new ATOM 0 HB3 ASP A 36 -4.260 8.747 -2.373 1.00 0.34 H new ATOM 551 N ASN A 37 -1.160 7.507 -0.944 1.00 0.29 N ATOM 552 CA ASN A 37 -0.528 8.097 0.233 1.00 0.34 C ATOM 553 C ASN A 37 0.005 9.495 -0.069 1.00 0.48 C ATOM 554 O ASN A 37 1.069 9.891 0.401 1.00 0.58 O ATOM 555 CB ASN A 37 0.576 7.182 0.763 1.00 0.34 C ATOM 556 CG ASN A 37 1.311 7.762 1.957 1.00 0.67 C ATOM 557 OD1 ASN A 37 2.348 8.406 1.812 1.00 1.41 O ATOM 558 ND2 ASN A 37 0.770 7.534 3.148 1.00 1.45 N ATOM 0 H ASN A 37 -0.521 7.034 -1.583 1.00 0.29 H new ATOM 0 HA ASN A 37 -1.284 8.200 1.011 1.00 0.34 H new ATOM 0 HB2 ASN A 37 0.141 6.223 1.043 1.00 0.34 H new ATOM 0 HB3 ASN A 37 1.291 6.986 -0.036 1.00 0.34 H new ATOM 0 HD21 ASN A 37 1.217 7.899 3.989 1.00 1.45 H new ATOM 0 HD22 ASN A 37 -0.092 6.994 3.222 1.00 1.45 H new ATOM 565 N VAL A 38 -0.749 10.238 -0.867 1.00 0.54 N ATOM 566 CA VAL A 38 -0.380 11.602 -1.217 1.00 0.71 C ATOM 567 C VAL A 38 -0.675 12.537 -0.049 1.00 0.76 C ATOM 568 O VAL A 38 -1.685 12.384 0.633 1.00 1.43 O ATOM 569 CB VAL A 38 -1.140 12.092 -2.463 1.00 0.94 C ATOM 570 CG1 VAL A 38 -0.765 13.527 -2.795 1.00 1.55 C ATOM 571 CG2 VAL A 38 -0.868 11.174 -3.646 1.00 1.64 C ATOM 0 H VAL A 38 -1.622 9.918 -1.285 1.00 0.54 H new ATOM 0 HA VAL A 38 0.687 11.608 -1.440 1.00 0.71 H new ATOM 0 HB VAL A 38 -2.208 12.066 -2.246 1.00 0.94 H new ATOM 0 HG11 VAL A 38 -1.314 13.851 -3.679 1.00 1.55 H new ATOM 0 HG12 VAL A 38 -1.017 14.173 -1.954 1.00 1.55 H new ATOM 0 HG13 VAL A 38 0.306 13.587 -2.991 1.00 1.55 H new ATOM 0 HG21 VAL A 38 -1.413 11.534 -4.519 1.00 1.64 H new ATOM 0 HG22 VAL A 38 0.200 11.166 -3.863 1.00 1.64 H new ATOM 0 HG23 VAL A 38 -1.197 10.163 -3.405 1.00 1.64 H new ATOM 581 N ASP A 39 0.211 13.501 0.189 1.00 0.68 N ATOM 582 CA ASP A 39 0.041 14.455 1.289 1.00 0.69 C ATOM 583 C ASP A 39 0.465 13.837 2.614 1.00 0.71 C ATOM 584 O ASP A 39 1.319 14.372 3.319 1.00 1.42 O ATOM 585 CB ASP A 39 -1.407 14.950 1.373 1.00 0.74 C ATOM 586 CG ASP A 39 -1.507 16.327 2.001 1.00 1.27 C ATOM 587 OD1 ASP A 39 -0.657 16.653 2.855 1.00 2.06 O ATOM 588 OD2 ASP A 39 -2.437 17.078 1.638 1.00 1.35 O ATOM 0 H ASP A 39 1.056 13.645 -0.364 1.00 0.68 H new ATOM 0 HA ASP A 39 0.683 15.312 1.085 1.00 0.69 H new ATOM 0 HB2 ASP A 39 -1.838 14.977 0.372 1.00 0.74 H new ATOM 0 HB3 ASP A 39 -1.997 14.243 1.956 1.00 0.74 H new ATOM 593 N SER A 40 -0.154 12.712 2.936 1.00 0.43 N ATOM 594 CA SER A 40 0.134 11.953 4.159 1.00 0.32 C ATOM 595 C SER A 40 -0.645 12.476 5.364 1.00 0.26 C ATOM 596 O SER A 40 -0.351 12.106 6.500 1.00 0.31 O ATOM 597 CB SER A 40 1.635 11.950 4.472 1.00 0.41 C ATOM 598 OG SER A 40 1.939 11.029 5.504 1.00 1.39 O ATOM 0 H SER A 40 -0.878 12.290 2.355 1.00 0.43 H new ATOM 0 HA SER A 40 -0.191 10.930 3.968 1.00 0.32 H new ATOM 0 HB2 SER A 40 2.196 11.693 3.574 1.00 0.41 H new ATOM 0 HB3 SER A 40 1.950 12.950 4.769 1.00 0.41 H new ATOM 0 HG SER A 40 2.902 11.045 5.684 1.00 1.39 H new ATOM 604 N THR A 41 -1.632 13.333 5.127 1.00 0.25 N ATOM 605 CA THR A 41 -2.430 13.877 6.222 1.00 0.26 C ATOM 606 C THR A 41 -3.914 13.557 6.059 1.00 0.24 C ATOM 607 O THR A 41 -4.531 12.977 6.951 1.00 0.27 O ATOM 608 CB THR A 41 -2.241 15.400 6.369 1.00 0.37 C ATOM 609 OG1 THR A 41 -3.186 15.924 7.308 1.00 1.39 O ATOM 610 CG2 THR A 41 -2.402 16.107 5.032 1.00 1.35 C ATOM 0 H THR A 41 -1.897 13.663 4.199 1.00 0.25 H new ATOM 0 HA THR A 41 -2.069 13.393 7.130 1.00 0.26 H new ATOM 0 HB THR A 41 -1.229 15.579 6.732 1.00 0.37 H new ATOM 0 HG1 THR A 41 -3.058 16.892 7.396 1.00 1.39 H new ATOM 0 HG21 THR A 41 -2.263 17.179 5.168 1.00 1.35 H new ATOM 0 HG22 THR A 41 -1.658 15.731 4.330 1.00 1.35 H new ATOM 0 HG23 THR A 41 -3.401 15.918 4.638 1.00 1.35 H new ATOM 618 N LEU A 42 -4.488 13.946 4.927 1.00 0.29 N ATOM 619 CA LEU A 42 -5.902 13.701 4.661 1.00 0.32 C ATOM 620 C LEU A 42 -6.112 12.383 3.926 1.00 0.26 C ATOM 621 O LEU A 42 -7.168 11.761 4.044 1.00 0.29 O ATOM 622 CB LEU A 42 -6.494 14.854 3.849 1.00 0.46 C ATOM 623 CG LEU A 42 -6.412 16.227 4.519 1.00 0.95 C ATOM 624 CD1 LEU A 42 -6.988 17.301 3.611 1.00 1.83 C ATOM 625 CD2 LEU A 42 -7.137 16.211 5.857 1.00 1.60 C ATOM 0 H LEU A 42 -3.997 14.433 4.177 1.00 0.29 H new ATOM 0 HA LEU A 42 -6.415 13.636 5.621 1.00 0.32 H new ATOM 0 HB2 LEU A 42 -5.980 14.904 2.889 1.00 0.46 H new ATOM 0 HB3 LEU A 42 -7.540 14.631 3.639 1.00 0.46 H new ATOM 0 HG LEU A 42 -5.362 16.459 4.699 1.00 0.95 H new ATOM 0 HD11 LEU A 42 -6.921 18.270 4.105 1.00 1.83 H new ATOM 0 HD12 LEU A 42 -6.425 17.329 2.678 1.00 1.83 H new ATOM 0 HD13 LEU A 42 -8.033 17.075 3.397 1.00 1.83 H new ATOM 0 HD21 LEU A 42 -7.069 17.196 6.320 1.00 1.60 H new ATOM 0 HD22 LEU A 42 -8.185 15.956 5.700 1.00 1.60 H new ATOM 0 HD23 LEU A 42 -6.677 15.470 6.511 1.00 1.60 H new ATOM 637 N VAL A 43 -5.110 11.959 3.168 1.00 0.25 N ATOM 638 CA VAL A 43 -5.208 10.726 2.412 1.00 0.27 C ATOM 639 C VAL A 43 -4.703 9.544 3.246 1.00 0.24 C ATOM 640 O VAL A 43 -5.458 8.612 3.528 1.00 0.29 O ATOM 641 CB VAL A 43 -4.424 10.825 1.090 1.00 0.36 C ATOM 642 CG1 VAL A 43 -5.073 9.955 0.031 1.00 0.53 C ATOM 643 CG2 VAL A 43 -4.341 12.265 0.594 1.00 0.49 C ATOM 0 H VAL A 43 -4.223 12.452 3.063 1.00 0.25 H new ATOM 0 HA VAL A 43 -6.258 10.560 2.172 1.00 0.27 H new ATOM 0 HB VAL A 43 -3.410 10.473 1.280 1.00 0.36 H new ATOM 0 HG11 VAL A 43 -4.510 10.033 -0.899 1.00 0.53 H new ATOM 0 HG12 VAL A 43 -5.079 8.918 0.366 1.00 0.53 H new ATOM 0 HG13 VAL A 43 -6.097 10.288 -0.136 1.00 0.53 H new ATOM 0 HG21 VAL A 43 -3.781 12.296 -0.341 1.00 0.49 H new ATOM 0 HG22 VAL A 43 -5.347 12.651 0.427 1.00 0.49 H new ATOM 0 HG23 VAL A 43 -3.836 12.878 1.340 1.00 0.49 H new ATOM 653 N LEU A 44 -3.418 9.581 3.619 1.00 0.20 N ATOM 654 CA LEU A 44 -2.797 8.555 4.467 1.00 0.22 C ATOM 655 C LEU A 44 -3.781 7.967 5.488 1.00 0.25 C ATOM 656 O LEU A 44 -3.644 6.816 5.887 1.00 0.38 O ATOM 657 CB LEU A 44 -1.572 9.153 5.180 1.00 0.23 C ATOM 658 CG LEU A 44 -1.115 8.441 6.462 1.00 0.37 C ATOM 659 CD1 LEU A 44 -0.582 7.051 6.153 1.00 1.13 C ATOM 660 CD2 LEU A 44 -0.059 9.268 7.180 1.00 1.29 C ATOM 0 H LEU A 44 -2.778 10.325 3.341 1.00 0.20 H new ATOM 0 HA LEU A 44 -2.485 7.733 3.823 1.00 0.22 H new ATOM 0 HB2 LEU A 44 -0.738 9.162 4.478 1.00 0.23 H new ATOM 0 HB3 LEU A 44 -1.793 10.192 5.426 1.00 0.23 H new ATOM 0 HG LEU A 44 -1.980 8.333 7.117 1.00 0.37 H new ATOM 0 HD11 LEU A 44 -0.265 6.569 7.078 1.00 1.13 H new ATOM 0 HD12 LEU A 44 -1.366 6.457 5.684 1.00 1.13 H new ATOM 0 HD13 LEU A 44 0.268 7.130 5.475 1.00 1.13 H new ATOM 0 HD21 LEU A 44 0.255 8.750 8.086 1.00 1.29 H new ATOM 0 HD22 LEU A 44 0.801 9.407 6.525 1.00 1.29 H new ATOM 0 HD23 LEU A 44 -0.475 10.240 7.443 1.00 1.29 H new ATOM 672 N LEU A 45 -4.747 8.764 5.940 1.00 0.22 N ATOM 673 CA LEU A 45 -5.746 8.269 6.884 1.00 0.27 C ATOM 674 C LEU A 45 -6.637 7.258 6.191 1.00 0.25 C ATOM 675 O LEU A 45 -6.672 6.091 6.575 1.00 0.29 O ATOM 676 CB LEU A 45 -6.581 9.418 7.444 1.00 0.32 C ATOM 677 CG LEU A 45 -5.777 10.538 8.096 1.00 0.34 C ATOM 678 CD1 LEU A 45 -6.693 11.679 8.511 1.00 0.43 C ATOM 679 CD2 LEU A 45 -5.000 10.011 9.293 1.00 0.37 C ATOM 0 H LEU A 45 -4.859 9.742 5.672 1.00 0.22 H new ATOM 0 HA LEU A 45 -5.235 7.789 7.718 1.00 0.27 H new ATOM 0 HB2 LEU A 45 -7.178 9.842 6.636 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -7.279 9.016 8.179 1.00 0.32 H new ATOM 0 HG LEU A 45 -5.063 10.920 7.366 1.00 0.34 H new ATOM 0 HD11 LEU A 45 -6.103 12.469 8.974 1.00 0.43 H new ATOM 0 HD12 LEU A 45 -7.203 12.074 7.632 1.00 0.43 H new ATOM 0 HD13 LEU A 45 -7.431 11.312 9.224 1.00 0.43 H new ATOM 0 HD21 LEU A 45 -4.432 10.824 9.745 1.00 0.37 H new ATOM 0 HD22 LEU A 45 -5.695 9.602 10.026 1.00 0.37 H new ATOM 0 HD23 LEU A 45 -4.315 9.229 8.966 1.00 0.37 H new ATOM 691 N TYR A 46 -7.357 7.697 5.171 1.00 0.28 N ATOM 692 CA TYR A 46 -8.200 6.779 4.419 1.00 0.27 C ATOM 693 C TYR A 46 -7.316 5.752 3.700 1.00 0.23 C ATOM 694 O TYR A 46 -7.798 4.739 3.197 1.00 0.24 O ATOM 695 CB TYR A 46 -9.098 7.543 3.443 1.00 0.30 C ATOM 696 CG TYR A 46 -10.248 8.252 4.134 1.00 0.39 C ATOM 697 CD1 TYR A 46 -10.023 9.077 5.233 1.00 0.59 C ATOM 698 CD2 TYR A 46 -11.557 8.086 3.701 1.00 0.73 C ATOM 699 CE1 TYR A 46 -11.067 9.716 5.874 1.00 0.69 C ATOM 700 CE2 TYR A 46 -12.605 8.721 4.340 1.00 0.81 C ATOM 701 CZ TYR A 46 -12.355 9.535 5.423 1.00 0.63 C ATOM 702 OH TYR A 46 -13.398 10.168 6.060 1.00 0.76 O ATOM 0 H TYR A 46 -7.376 8.664 4.848 1.00 0.28 H new ATOM 0 HA TYR A 46 -8.860 6.245 5.103 1.00 0.27 H new ATOM 0 HB2 TYR A 46 -8.499 8.275 2.902 1.00 0.30 H new ATOM 0 HB3 TYR A 46 -9.497 6.848 2.704 1.00 0.30 H new ATOM 0 HD1 TYR A 46 -9.014 9.220 5.591 1.00 0.59 H new ATOM 0 HD2 TYR A 46 -11.759 7.451 2.851 1.00 0.73 H new ATOM 0 HE1 TYR A 46 -10.874 10.354 6.724 1.00 0.69 H new ATOM 0 HE2 TYR A 46 -13.617 8.580 3.991 1.00 0.81 H new ATOM 0 HH TYR A 46 -13.082 11.012 6.444 1.00 0.76 H new ATOM 712 N GLN A 47 -6.020 6.055 3.632 1.00 0.23 N ATOM 713 CA GLN A 47 -5.035 5.170 3.054 1.00 0.22 C ATOM 714 C GLN A 47 -4.434 4.294 4.136 1.00 0.23 C ATOM 715 O GLN A 47 -3.737 3.334 3.839 1.00 0.23 O ATOM 716 CB GLN A 47 -3.992 5.990 2.288 1.00 0.32 C ATOM 717 CG GLN A 47 -2.602 5.391 2.085 1.00 0.32 C ATOM 718 CD GLN A 47 -1.826 5.123 3.364 1.00 0.48 C ATOM 719 OE1 GLN A 47 -2.092 5.721 4.401 1.00 1.12 O ATOM 720 NE2 GLN A 47 -0.850 4.228 3.288 1.00 1.11 N ATOM 0 H GLN A 47 -5.631 6.931 3.982 1.00 0.23 H new ATOM 0 HA GLN A 47 -5.500 4.499 2.332 1.00 0.22 H new ATOM 0 HB2 GLN A 47 -4.404 6.214 1.304 1.00 0.32 H new ATOM 0 HB3 GLN A 47 -3.871 6.941 2.807 1.00 0.32 H new ATOM 0 HG2 GLN A 47 -2.703 4.455 1.536 1.00 0.32 H new ATOM 0 HG3 GLN A 47 -2.019 6.067 1.459 1.00 0.32 H new ATOM 0 HE21 GLN A 47 -0.661 3.753 2.405 1.00 1.11 H new ATOM 0 HE22 GLN A 47 -0.288 4.015 4.112 1.00 1.11 H new ATOM 729 N GLN A 48 -4.692 4.613 5.416 1.00 0.27 N ATOM 730 CA GLN A 48 -4.218 3.741 6.498 1.00 0.30 C ATOM 731 C GLN A 48 -4.703 2.347 6.125 1.00 0.26 C ATOM 732 O GLN A 48 -4.079 1.324 6.407 1.00 0.28 O ATOM 733 CB GLN A 48 -4.768 4.185 7.865 1.00 0.35 C ATOM 734 CG GLN A 48 -6.204 3.758 8.141 1.00 0.35 C ATOM 735 CD GLN A 48 -6.759 4.380 9.408 1.00 0.61 C ATOM 736 OE1 GLN A 48 -6.405 5.504 9.766 1.00 1.28 O ATOM 737 NE2 GLN A 48 -7.625 3.648 10.098 1.00 1.42 N ATOM 0 H GLN A 48 -5.208 5.439 5.718 1.00 0.27 H new ATOM 0 HA GLN A 48 -3.133 3.777 6.600 1.00 0.30 H new ATOM 0 HB2 GLN A 48 -4.126 3.782 8.648 1.00 0.35 H new ATOM 0 HB3 GLN A 48 -4.707 5.271 7.931 1.00 0.35 H new ATOM 0 HG2 GLN A 48 -6.833 4.039 7.296 1.00 0.35 H new ATOM 0 HG3 GLN A 48 -6.248 2.672 8.223 1.00 0.35 H new ATOM 0 HE21 GLN A 48 -7.890 2.721 9.764 1.00 1.42 H new ATOM 0 HE22 GLN A 48 -8.026 4.012 10.962 1.00 1.42 H new ATOM 746 N GLN A 49 -5.863 2.378 5.467 1.00 0.23 N ATOM 747 CA GLN A 49 -6.477 1.232 4.879 1.00 0.21 C ATOM 748 C GLN A 49 -5.498 0.633 3.886 1.00 0.20 C ATOM 749 O GLN A 49 -5.112 -0.533 3.985 1.00 0.25 O ATOM 750 CB GLN A 49 -7.728 1.695 4.128 1.00 0.22 C ATOM 751 CG GLN A 49 -8.752 2.479 4.953 1.00 0.30 C ATOM 752 CD GLN A 49 -8.671 2.238 6.452 1.00 0.49 C ATOM 753 OE1 GLN A 49 -8.344 1.143 6.905 1.00 1.19 O ATOM 754 NE2 GLN A 49 -8.978 3.269 7.230 1.00 1.37 N ATOM 0 H GLN A 49 -6.400 3.235 5.336 1.00 0.23 H new ATOM 0 HA GLN A 49 -6.744 0.496 5.637 1.00 0.21 H new ATOM 0 HB2 GLN A 49 -7.415 2.316 3.288 1.00 0.22 H new ATOM 0 HB3 GLN A 49 -8.222 0.818 3.710 1.00 0.22 H new ATOM 0 HG2 GLN A 49 -8.616 3.543 4.761 1.00 0.30 H new ATOM 0 HG3 GLN A 49 -9.753 2.218 4.609 1.00 0.30 H new ATOM 0 HE21 GLN A 49 -9.244 4.161 6.813 1.00 1.37 H new ATOM 0 HE22 GLN A 49 -8.947 3.169 8.245 1.00 1.37 H new ATOM 763 N GLN A 50 -5.102 1.463 2.921 1.00 0.19 N ATOM 764 CA GLN A 50 -4.178 1.044 1.880 1.00 0.25 C ATOM 765 C GLN A 50 -2.713 1.351 2.167 1.00 0.36 C ATOM 766 O GLN A 50 -2.305 2.504 2.172 1.00 0.49 O ATOM 767 CB GLN A 50 -4.588 1.637 0.559 1.00 0.24 C ATOM 768 CG GLN A 50 -6.037 1.331 0.281 1.00 0.21 C ATOM 769 CD GLN A 50 -6.290 -0.134 -0.037 1.00 0.25 C ATOM 770 OE1 GLN A 50 -5.578 -1.020 0.431 1.00 0.92 O ATOM 771 NE2 GLN A 50 -7.315 -0.393 -0.840 1.00 1.06 N ATOM 0 H GLN A 50 -5.411 2.432 2.843 1.00 0.19 H new ATOM 0 HA GLN A 50 -4.243 -0.044 1.847 1.00 0.25 H new ATOM 0 HB2 GLN A 50 -4.432 2.716 0.572 1.00 0.24 H new ATOM 0 HB3 GLN A 50 -3.964 1.234 -0.239 1.00 0.24 H new ATOM 0 HG2 GLN A 50 -6.634 1.616 1.147 1.00 0.21 H new ATOM 0 HG3 GLN A 50 -6.376 1.942 -0.556 1.00 0.21 H new ATOM 0 HE21 GLN A 50 -7.881 0.372 -1.207 1.00 1.06 H new ATOM 0 HE22 GLN A 50 -7.536 -1.357 -1.090 1.00 1.06 H new ATOM 780 N PRO A 51 -1.877 0.320 2.355 1.00 0.64 N ATOM 781 CA PRO A 51 -0.449 0.528 2.587 1.00 0.78 C ATOM 782 C PRO A 51 0.175 1.390 1.485 1.00 0.62 C ATOM 783 O PRO A 51 1.277 1.909 1.650 1.00 1.00 O ATOM 784 CB PRO A 51 0.133 -0.887 2.558 1.00 1.17 C ATOM 785 CG PRO A 51 -1.011 -1.779 2.904 1.00 1.36 C ATOM 786 CD PRO A 51 -2.243 -1.107 2.360 1.00 0.98 C ATOM 0 HA PRO A 51 -0.252 1.053 3.521 1.00 0.78 H new ATOM 0 HB2 PRO A 51 0.538 -1.127 1.575 1.00 1.17 H new ATOM 0 HB3 PRO A 51 0.948 -0.994 3.274 1.00 1.17 H new ATOM 0 HG2 PRO A 51 -0.881 -2.768 2.465 1.00 1.36 H new ATOM 0 HG3 PRO A 51 -1.086 -1.916 3.983 1.00 1.36 H new ATOM 0 HD2 PRO A 51 -2.487 -1.463 1.359 1.00 0.98 H new ATOM 0 HD3 PRO A 51 -3.114 -1.297 2.987 1.00 0.98 H new ATOM 794 N MET A 52 -0.543 1.508 0.355 1.00 0.64 N ATOM 795 CA MET A 52 -0.117 2.302 -0.799 1.00 0.66 C ATOM 796 C MET A 52 0.798 1.493 -1.711 1.00 1.24 C ATOM 797 O MET A 52 1.506 2.046 -2.550 1.00 1.58 O ATOM 798 CB MET A 52 0.538 3.620 -0.372 1.00 0.58 C ATOM 799 CG MET A 52 0.917 4.514 -1.542 1.00 1.32 C ATOM 800 SD MET A 52 2.694 4.536 -1.855 1.00 1.97 S ATOM 801 CE MET A 52 2.779 5.646 -3.258 1.00 2.59 C ATOM 0 H MET A 52 -1.444 1.048 0.221 1.00 0.64 H new ATOM 0 HA MET A 52 -1.011 2.560 -1.367 1.00 0.66 H new ATOM 0 HB2 MET A 52 -0.145 4.161 0.282 1.00 0.58 H new ATOM 0 HB3 MET A 52 1.432 3.400 0.212 1.00 0.58 H new ATOM 0 HG2 MET A 52 0.399 4.172 -2.438 1.00 1.32 H new ATOM 0 HG3 MET A 52 0.575 5.530 -1.344 1.00 1.32 H new ATOM 0 HE1 MET A 52 3.817 5.761 -3.569 1.00 2.59 H new ATOM 0 HE2 MET A 52 2.197 5.235 -4.083 1.00 2.59 H new ATOM 0 HE3 MET A 52 2.374 6.619 -2.978 1.00 2.59 H new ATOM 811 N ASN A 53 0.768 0.174 -1.541 1.00 1.77 N ATOM 812 CA ASN A 53 1.566 -0.726 -2.359 1.00 2.52 C ATOM 813 C ASN A 53 0.667 -1.707 -3.116 1.00 3.10 C ATOM 814 O ASN A 53 1.049 -2.224 -4.165 1.00 3.75 O ATOM 815 CB ASN A 53 2.565 -1.492 -1.490 1.00 3.01 C ATOM 816 CG ASN A 53 1.893 -2.228 -0.348 1.00 3.63 C ATOM 817 OD1 ASN A 53 0.751 -2.672 -0.466 1.00 4.06 O ATOM 818 ND2 ASN A 53 2.601 -2.360 0.767 1.00 4.20 N ATOM 0 H ASN A 53 0.195 -0.295 -0.839 1.00 1.77 H new ATOM 0 HA ASN A 53 2.117 -0.129 -3.085 1.00 2.52 H new ATOM 0 HB2 ASN A 53 3.108 -2.206 -2.109 1.00 3.01 H new ATOM 0 HB3 ASN A 53 3.300 -0.796 -1.087 1.00 3.01 H new ATOM 0 HD21 ASN A 53 2.202 -2.845 1.570 1.00 4.20 H new ATOM 0 HD22 ASN A 53 3.544 -1.976 0.821 1.00 4.20 H new ATOM 825 N GLU A 54 -0.537 -1.945 -2.585 1.00 2.97 N ATOM 826 CA GLU A 54 -1.487 -2.865 -3.205 1.00 3.64 C ATOM 827 C GLU A 54 -2.896 -2.632 -2.670 1.00 4.34 C ATOM 828 O GLU A 54 -3.247 -3.255 -1.647 1.00 4.73 O ATOM 829 CB GLU A 54 -1.078 -4.316 -2.947 1.00 4.33 C ATOM 830 CG GLU A 54 0.269 -4.696 -3.540 1.00 4.86 C ATOM 831 CD GLU A 54 0.592 -6.165 -3.347 1.00 5.45 C ATOM 832 OE1 GLU A 54 0.228 -6.973 -4.227 1.00 5.67 O ATOM 833 OE2 GLU A 54 1.213 -6.505 -2.318 1.00 5.91 O ATOM 834 OXT GLU A 54 -3.638 -1.833 -3.280 1.00 4.86 O ATOM 0 H GLU A 54 -0.874 -1.511 -1.726 1.00 2.97 H new ATOM 0 HA GLU A 54 -1.480 -2.676 -4.278 1.00 3.64 H new ATOM 0 HB2 GLU A 54 -1.051 -4.489 -1.871 1.00 4.33 H new ATOM 0 HB3 GLU A 54 -1.843 -4.976 -3.357 1.00 4.33 H new ATOM 0 HG2 GLU A 54 0.273 -4.463 -4.605 1.00 4.86 H new ATOM 0 HG3 GLU A 54 1.050 -4.091 -3.078 1.00 4.86 H new TER 841 GLU A 54