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= -6.38! C(o=-12!,f=-25!) USER MOD Set 1.2: A 49 GLN : amide:sc= -5.65 K(o=-12,f=-14!) USER MOD Set 2.1: A 37 ASN : amide:sc= -2.55 X(o=-2.6,f=-2.4!) USER MOD Set 2.2: A 40 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 17 THR OG1 : rot -103:sc= 0.45 USER MOD Set 3.2: A 50 GLN : amide:sc= -4.06! C(o=-3.6!,f=-8.3!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 178:sc= -0.782 (180deg=-0.863) 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+ 145:sc= 0 (180deg=-0.949) USER MOD Single : A 25 THR OG1 : rot -53:sc= 0.895 USER MOD Single : A 27 MET CE :methyl -160:sc= -0.144 (180deg=-0.653) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.198! USER MOD Single : A 35 GLN : amide:sc= -1.45 K(o=-1.5,f=-3.4!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot -164:sc= -1.88! USER MOD Single : A 47 GLN : amide:sc= -9.61! C(o=-9.6!,f=-14!) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.890 25.538 -4.906 1.00 4.61 N ATOM 2 CA ALA A 1 -4.912 24.182 -4.298 1.00 3.83 C ATOM 3 C ALA A 1 -5.395 24.238 -2.853 1.00 3.08 C ATOM 4 O ALA A 1 -4.714 24.775 -1.979 1.00 3.38 O ATOM 5 CB ALA A 1 -3.529 23.553 -4.369 1.00 4.18 C ATOM 0 H1 ALA A 1 -4.558 25.472 -5.889 1.00 4.61 H new ATOM 0 H2 ALA A 1 -5.849 25.941 -4.891 1.00 4.61 H new ATOM 0 H3 ALA A 1 -4.248 26.151 -4.364 1.00 4.61 H new ATOM 0 HA ALA A 1 -5.611 23.566 -4.864 1.00 3.83 H new ATOM 0 HB1 ALA A 1 -3.557 22.560 -3.921 1.00 4.18 H new ATOM 0 HB2 ALA A 1 -3.219 23.472 -5.411 1.00 4.18 H new ATOM 0 HB3 ALA A 1 -2.818 24.176 -3.826 1.00 4.18 H new ATOM 13 N VAL A 2 -6.576 23.680 -2.609 1.00 2.44 N ATOM 14 CA VAL A 2 -7.154 23.663 -1.270 1.00 1.95 C ATOM 15 C VAL A 2 -7.837 22.330 -0.988 1.00 1.93 C ATOM 16 O VAL A 2 -8.071 21.536 -1.899 1.00 2.54 O ATOM 17 CB VAL A 2 -8.176 24.799 -1.085 1.00 1.96 C ATOM 18 CG1 VAL A 2 -7.498 26.154 -1.211 1.00 2.56 C ATOM 19 CG2 VAL A 2 -9.309 24.666 -2.091 1.00 2.46 C ATOM 0 H VAL A 2 -7.152 23.233 -3.322 1.00 2.44 H new ATOM 0 HA VAL A 2 -6.333 23.806 -0.567 1.00 1.95 H new ATOM 0 HB VAL A 2 -8.599 24.723 -0.083 1.00 1.96 H new ATOM 0 HG11 VAL A 2 -8.237 26.944 -1.077 1.00 2.56 H new ATOM 0 HG12 VAL A 2 -6.725 26.247 -0.448 1.00 2.56 H new ATOM 0 HG13 VAL A 2 -7.045 26.244 -2.198 1.00 2.56 H new ATOM 0 HG21 VAL A 2 -10.022 25.478 -1.945 1.00 2.46 H new ATOM 0 HG22 VAL A 2 -8.905 24.715 -3.102 1.00 2.46 H new ATOM 0 HG23 VAL A 2 -9.813 23.710 -1.947 1.00 2.46 H new ATOM 29 N ALA A 3 -8.158 22.090 0.280 1.00 1.62 N ATOM 30 CA ALA A 3 -8.814 20.850 0.677 1.00 1.59 C ATOM 31 C ALA A 3 -10.171 21.124 1.318 1.00 1.61 C ATOM 32 O ALA A 3 -10.322 22.066 2.096 1.00 1.94 O ATOM 33 CB ALA A 3 -7.925 20.070 1.633 1.00 1.81 C ATOM 0 H ALA A 3 -7.975 22.736 1.048 1.00 1.62 H new ATOM 0 HA ALA A 3 -8.981 20.253 -0.219 1.00 1.59 H new ATOM 0 HB1 ALA A 3 -8.425 19.146 1.923 1.00 1.81 H new ATOM 0 HB2 ALA A 3 -6.982 19.833 1.141 1.00 1.81 H new ATOM 0 HB3 ALA A 3 -7.730 20.671 2.521 1.00 1.81 H new ATOM 39 N GLU A 4 -11.157 20.296 0.985 1.00 1.33 N ATOM 40 CA GLU A 4 -12.500 20.450 1.528 1.00 1.44 C ATOM 41 C GLU A 4 -12.985 19.152 2.166 1.00 1.34 C ATOM 42 O GLU A 4 -13.162 19.077 3.382 1.00 1.59 O ATOM 43 CB GLU A 4 -13.472 20.886 0.432 1.00 1.45 C ATOM 44 CG GLU A 4 -13.125 22.227 -0.193 1.00 1.73 C ATOM 45 CD GLU A 4 -13.149 23.362 0.812 1.00 2.12 C ATOM 46 OE1 GLU A 4 -14.226 23.967 0.999 1.00 2.38 O ATOM 47 OE2 GLU A 4 -12.090 23.645 1.411 1.00 2.68 O ATOM 0 H GLU A 4 -11.050 19.512 0.342 1.00 1.33 H new ATOM 0 HA GLU A 4 -12.463 21.220 2.298 1.00 1.44 H new ATOM 0 HB2 GLU A 4 -13.491 20.125 -0.348 1.00 1.45 H new ATOM 0 HB3 GLU A 4 -14.477 20.939 0.850 1.00 1.45 H new ATOM 0 HG2 GLU A 4 -12.135 22.168 -0.645 1.00 1.73 H new ATOM 0 HG3 GLU A 4 -13.830 22.443 -0.996 1.00 1.73 H new ATOM 54 N SER A 5 -13.199 18.131 1.341 1.00 1.06 N ATOM 55 CA SER A 5 -13.664 16.841 1.836 1.00 1.02 C ATOM 56 C SER A 5 -12.869 15.694 1.218 1.00 0.85 C ATOM 57 O SER A 5 -12.386 15.791 0.090 1.00 1.21 O ATOM 58 CB SER A 5 -15.155 16.662 1.542 1.00 1.13 C ATOM 59 OG SER A 5 -15.657 15.487 2.155 1.00 1.80 O ATOM 0 H SER A 5 -13.058 18.172 0.332 1.00 1.06 H new ATOM 0 HA SER A 5 -13.509 16.822 2.915 1.00 1.02 H new ATOM 0 HB2 SER A 5 -15.707 17.529 1.904 1.00 1.13 H new ATOM 0 HB3 SER A 5 -15.313 16.610 0.465 1.00 1.13 H new ATOM 0 HG SER A 5 -16.612 15.396 1.954 1.00 1.80 H new ATOM 65 N VAL A 6 -12.742 14.611 1.975 1.00 0.45 N ATOM 66 CA VAL A 6 -12.010 13.431 1.528 1.00 0.31 C ATOM 67 C VAL A 6 -12.598 12.171 2.163 1.00 0.33 C ATOM 68 O VAL A 6 -12.268 11.824 3.295 1.00 0.55 O ATOM 69 CB VAL A 6 -10.514 13.540 1.884 1.00 0.46 C ATOM 70 CG1 VAL A 6 -9.812 14.503 0.938 1.00 0.90 C ATOM 71 CG2 VAL A 6 -10.338 13.991 3.328 1.00 1.06 C ATOM 0 H VAL A 6 -13.140 14.525 2.910 1.00 0.45 H new ATOM 0 HA VAL A 6 -12.106 13.368 0.444 1.00 0.31 H new ATOM 0 HB VAL A 6 -10.062 12.554 1.774 1.00 0.46 H new ATOM 0 HG11 VAL A 6 -8.757 14.569 1.203 1.00 0.90 H new ATOM 0 HG12 VAL A 6 -9.907 14.142 -0.086 1.00 0.90 H new ATOM 0 HG13 VAL A 6 -10.268 15.490 1.018 1.00 0.90 H new ATOM 0 HG21 VAL A 6 -9.275 14.062 3.560 1.00 1.06 H new ATOM 0 HG22 VAL A 6 -10.805 14.966 3.464 1.00 1.06 H new ATOM 0 HG23 VAL A 6 -10.808 13.268 3.995 1.00 1.06 H new ATOM 81 N ILE A 7 -13.468 11.489 1.427 1.00 0.27 N ATOM 82 CA ILE A 7 -14.123 10.296 1.946 1.00 0.39 C ATOM 83 C ILE A 7 -14.525 9.355 0.824 1.00 0.46 C ATOM 84 O ILE A 7 -15.710 9.212 0.525 1.00 0.96 O ATOM 85 CB ILE A 7 -15.377 10.660 2.760 1.00 0.68 C ATOM 86 CG1 ILE A 7 -15.047 11.745 3.787 1.00 1.30 C ATOM 87 CG2 ILE A 7 -15.946 9.426 3.445 1.00 1.34 C ATOM 88 CD1 ILE A 7 -16.207 12.086 4.696 1.00 1.92 C ATOM 0 H ILE A 7 -13.734 11.740 0.475 1.00 0.27 H new ATOM 0 HA ILE A 7 -13.402 9.797 2.594 1.00 0.39 H new ATOM 0 HB ILE A 7 -16.133 11.049 2.078 1.00 0.68 H new ATOM 0 HG12 ILE A 7 -14.204 11.415 4.394 1.00 1.30 H new ATOM 0 HG13 ILE A 7 -14.729 12.646 3.263 1.00 1.30 H new ATOM 0 HG21 ILE A 7 -16.832 9.703 4.016 1.00 1.34 H new ATOM 0 HG22 ILE A 7 -16.216 8.684 2.693 1.00 1.34 H new ATOM 0 HG23 ILE A 7 -15.198 9.006 4.117 1.00 1.34 H new ATOM 0 HD11 ILE A 7 -15.903 12.862 5.399 1.00 1.92 H new ATOM 0 HD12 ILE A 7 -17.044 12.446 4.098 1.00 1.92 H new ATOM 0 HD13 ILE A 7 -16.511 11.196 5.247 1.00 1.92 H new ATOM 100 N GLY A 8 -13.552 8.709 0.202 1.00 0.32 N ATOM 101 CA GLY A 8 -13.874 7.806 -0.878 1.00 0.59 C ATOM 102 C GLY A 8 -12.923 6.634 -0.995 1.00 0.39 C ATOM 103 O GLY A 8 -11.766 6.786 -1.380 1.00 0.45 O ATOM 0 H GLY A 8 -12.560 8.792 0.422 1.00 0.32 H new ATOM 0 HA2 GLY A 8 -14.886 7.428 -0.734 1.00 0.59 H new ATOM 0 HA3 GLY A 8 -13.871 8.360 -1.817 1.00 0.59 H new ATOM 107 N LYS A 9 -13.424 5.466 -0.644 1.00 0.38 N ATOM 108 CA LYS A 9 -12.684 4.240 -0.730 1.00 0.33 C ATOM 109 C LYS A 9 -13.607 3.187 -1.312 1.00 0.38 C ATOM 110 O LYS A 9 -14.803 3.437 -1.467 1.00 0.47 O ATOM 111 CB LYS A 9 -12.193 3.823 0.659 1.00 0.47 C ATOM 112 CG LYS A 9 -11.815 5.008 1.533 1.00 0.90 C ATOM 113 CD LYS A 9 -10.925 4.596 2.687 1.00 0.62 C ATOM 114 CE LYS A 9 -11.644 4.702 4.021 1.00 1.13 C ATOM 115 NZ LYS A 9 -12.908 3.915 4.034 1.00 1.60 N ATOM 0 H LYS A 9 -14.372 5.349 -0.287 1.00 0.38 H new ATOM 0 HA LYS A 9 -11.807 4.362 -1.366 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -12.972 3.245 1.156 1.00 0.47 H new ATOM 0 HB3 LYS A 9 -11.329 3.167 0.552 1.00 0.47 H new ATOM 0 HG2 LYS A 9 -11.303 5.756 0.928 1.00 0.90 H new ATOM 0 HG3 LYS A 9 -12.720 5.476 1.921 1.00 0.90 H new ATOM 0 HD2 LYS A 9 -10.587 3.571 2.537 1.00 0.62 H new ATOM 0 HD3 LYS A 9 -10.036 5.226 2.703 1.00 0.62 H new ATOM 0 HE2 LYS A 9 -10.988 4.348 4.816 1.00 1.13 H new ATOM 0 HE3 LYS A 9 -11.865 5.748 4.232 1.00 1.13 H new ATOM 0 HZ1 LYS A 9 -13.351 3.986 4.972 1.00 1.60 H new ATOM 0 HZ2 LYS A 9 -13.558 4.291 3.315 1.00 1.60 H new ATOM 0 HZ3 LYS A 9 -12.698 2.918 3.824 1.00 1.60 H new ATOM 129 N ARG A 10 -13.085 2.022 -1.637 1.00 0.41 N ATOM 130 CA ARG A 10 -13.938 0.980 -2.184 1.00 0.57 C ATOM 131 C ARG A 10 -14.562 0.141 -1.067 1.00 0.63 C ATOM 132 O ARG A 10 -15.217 -0.870 -1.315 1.00 0.82 O ATOM 133 CB ARG A 10 -13.169 0.103 -3.155 1.00 0.61 C ATOM 134 CG ARG A 10 -14.035 -0.892 -3.911 1.00 1.08 C ATOM 135 CD ARG A 10 -15.162 -0.192 -4.652 1.00 1.40 C ATOM 136 NE ARG A 10 -15.977 -1.126 -5.424 1.00 2.08 N ATOM 137 CZ ARG A 10 -17.066 -0.768 -6.097 1.00 2.76 C ATOM 138 NH1 ARG A 10 -17.468 0.495 -6.087 1.00 3.07 N ATOM 139 NH2 ARG A 10 -17.752 -1.671 -6.782 1.00 3.63 N ATOM 0 H ARG A 10 -12.101 1.774 -1.537 1.00 0.41 H new ATOM 0 HA ARG A 10 -14.746 1.462 -2.734 1.00 0.57 H new ATOM 0 HB2 ARG A 10 -12.654 0.740 -3.874 1.00 0.61 H new ATOM 0 HB3 ARG A 10 -12.402 -0.443 -2.606 1.00 0.61 H new ATOM 0 HG2 ARG A 10 -13.421 -1.447 -4.620 1.00 1.08 H new ATOM 0 HG3 ARG A 10 -14.452 -1.618 -3.213 1.00 1.08 H new ATOM 0 HD2 ARG A 10 -15.794 0.334 -3.936 1.00 1.40 H new ATOM 0 HD3 ARG A 10 -14.743 0.561 -5.320 1.00 1.40 H new ATOM 0 HE ARG A 10 -15.695 -2.106 -5.448 1.00 2.08 H new ATOM 0 HH11 ARG A 10 -16.942 1.194 -5.562 1.00 3.07 H new ATOM 0 HH12 ARG A 10 -18.304 0.768 -6.604 1.00 3.07 H new ATOM 0 HH21 ARG A 10 -17.445 -2.644 -6.794 1.00 3.63 H new ATOM 0 HH22 ARG A 10 -18.587 -1.394 -7.298 1.00 3.63 H new ATOM 153 N VAL A 11 -14.349 0.590 0.162 1.00 0.56 N ATOM 154 CA VAL A 11 -14.876 -0.056 1.353 1.00 0.69 C ATOM 155 C VAL A 11 -14.918 0.956 2.499 1.00 0.70 C ATOM 156 O VAL A 11 -15.018 2.159 2.264 1.00 0.76 O ATOM 157 CB VAL A 11 -14.037 -1.281 1.765 1.00 0.80 C ATOM 158 CG1 VAL A 11 -14.934 -2.348 2.376 1.00 1.30 C ATOM 159 CG2 VAL A 11 -13.256 -1.859 0.592 1.00 1.06 C ATOM 0 H VAL A 11 -13.798 1.425 0.361 1.00 0.56 H new ATOM 0 HA VAL A 11 -15.881 -0.412 1.127 1.00 0.69 H new ATOM 0 HB VAL A 11 -13.312 -0.948 2.507 1.00 0.80 H new ATOM 0 HG11 VAL A 11 -14.331 -3.209 2.664 1.00 1.30 H new ATOM 0 HG12 VAL A 11 -15.432 -1.944 3.257 1.00 1.30 H new ATOM 0 HG13 VAL A 11 -15.682 -2.656 1.646 1.00 1.30 H new ATOM 0 HG21 VAL A 11 -12.679 -2.720 0.928 1.00 1.06 H new ATOM 0 HG22 VAL A 11 -13.950 -2.169 -0.189 1.00 1.06 H new ATOM 0 HG23 VAL A 11 -12.580 -1.101 0.197 1.00 1.06 H new ATOM 169 N GLY A 12 -14.842 0.476 3.733 1.00 0.78 N ATOM 170 CA GLY A 12 -14.881 1.370 4.876 1.00 0.98 C ATOM 171 C GLY A 12 -13.541 1.486 5.578 1.00 0.78 C ATOM 172 O GLY A 12 -12.544 0.928 5.121 1.00 1.06 O ATOM 0 H GLY A 12 -14.754 -0.514 3.964 1.00 0.78 H new ATOM 0 HA2 GLY A 12 -15.201 2.359 4.547 1.00 0.98 H new ATOM 0 HA3 GLY A 12 -15.628 1.013 5.585 1.00 0.98 H new ATOM 176 N ASP A 13 -13.519 2.215 6.688 1.00 0.82 N ATOM 177 CA ASP A 13 -12.298 2.401 7.461 1.00 0.83 C ATOM 178 C ASP A 13 -12.245 1.410 8.617 1.00 0.82 C ATOM 179 O ASP A 13 -11.609 1.664 9.639 1.00 1.06 O ATOM 180 CB ASP A 13 -12.217 3.830 8.002 1.00 1.20 C ATOM 181 CG ASP A 13 -12.131 4.864 6.896 1.00 1.80 C ATOM 182 OD1 ASP A 13 -13.163 5.125 6.244 1.00 2.47 O ATOM 183 OD2 ASP A 13 -11.030 5.417 6.687 1.00 2.26 O ATOM 0 H ASP A 13 -14.336 2.688 7.073 1.00 0.82 H new ATOM 0 HA ASP A 13 -11.448 2.224 6.802 1.00 0.83 H new ATOM 0 HB2 ASP A 13 -13.094 4.033 8.617 1.00 1.20 H new ATOM 0 HB3 ASP A 13 -11.345 3.921 8.649 1.00 1.20 H new ATOM 188 N ASP A 14 -12.921 0.279 8.447 1.00 0.89 N ATOM 189 CA ASP A 14 -12.956 -0.747 9.476 1.00 1.16 C ATOM 190 C ASP A 14 -11.748 -1.678 9.363 1.00 0.89 C ATOM 191 O ASP A 14 -10.688 -1.395 9.921 1.00 1.09 O ATOM 192 CB ASP A 14 -14.270 -1.536 9.391 1.00 1.77 C ATOM 193 CG ASP A 14 -14.288 -2.739 10.315 1.00 2.51 C ATOM 194 OD1 ASP A 14 -13.870 -3.830 9.875 1.00 3.29 O ATOM 195 OD2 ASP A 14 -14.721 -2.589 11.477 1.00 2.64 O ATOM 0 H ASP A 14 -13.451 0.052 7.606 1.00 0.89 H new ATOM 0 HA ASP A 14 -12.907 -0.262 10.451 1.00 1.16 H new ATOM 0 HB2 ASP A 14 -15.102 -0.878 9.641 1.00 1.77 H new ATOM 0 HB3 ASP A 14 -14.424 -1.868 8.364 1.00 1.77 H new ATOM 200 N GLY A 15 -11.905 -2.787 8.643 1.00 0.88 N ATOM 201 CA GLY A 15 -10.810 -3.724 8.487 1.00 1.20 C ATOM 202 C GLY A 15 -10.886 -4.505 7.192 1.00 1.08 C ATOM 203 O GLY A 15 -10.644 -5.712 7.177 1.00 1.44 O ATOM 0 H GLY A 15 -12.768 -3.051 8.168 1.00 0.88 H new ATOM 0 HA2 GLY A 15 -9.865 -3.181 8.524 1.00 1.20 H new ATOM 0 HA3 GLY A 15 -10.811 -4.420 9.326 1.00 1.20 H new ATOM 207 N LYS A 16 -11.221 -3.826 6.100 1.00 0.67 N ATOM 208 CA LYS A 16 -11.332 -4.486 4.808 1.00 0.55 C ATOM 209 C LYS A 16 -11.546 -3.478 3.685 1.00 0.43 C ATOM 210 O LYS A 16 -12.626 -3.396 3.111 1.00 0.44 O ATOM 211 CB LYS A 16 -12.475 -5.497 4.827 1.00 0.64 C ATOM 212 CG LYS A 16 -13.737 -4.980 5.497 1.00 1.62 C ATOM 213 CD LYS A 16 -14.848 -6.016 5.465 1.00 1.99 C ATOM 214 CE LYS A 16 -16.077 -5.540 6.221 1.00 2.62 C ATOM 215 NZ LYS A 16 -17.205 -6.505 6.113 1.00 3.40 N ATOM 0 H LYS A 16 -11.419 -2.825 6.085 1.00 0.67 H new ATOM 0 HA LYS A 16 -10.394 -5.008 4.619 1.00 0.55 H new ATOM 0 HB2 LYS A 16 -12.710 -5.785 3.802 1.00 0.64 H new ATOM 0 HB3 LYS A 16 -12.143 -6.398 5.343 1.00 0.64 H new ATOM 0 HG2 LYS A 16 -13.518 -4.712 6.530 1.00 1.62 H new ATOM 0 HG3 LYS A 16 -14.071 -4.071 4.996 1.00 1.62 H new ATOM 0 HD2 LYS A 16 -15.117 -6.231 4.431 1.00 1.99 H new ATOM 0 HD3 LYS A 16 -14.490 -6.948 5.901 1.00 1.99 H new ATOM 0 HE2 LYS A 16 -15.823 -5.395 7.271 1.00 2.62 H new ATOM 0 HE3 LYS A 16 -16.390 -4.571 5.832 1.00 2.62 H new ATOM 0 HZ1 LYS A 16 -18.024 -6.143 6.642 1.00 3.40 H new ATOM 0 HZ2 LYS A 16 -17.465 -6.625 5.113 1.00 3.40 H new ATOM 0 HZ3 LYS A 16 -16.916 -7.423 6.508 1.00 3.40 H new ATOM 229 N THR A 17 -10.501 -2.730 3.369 1.00 0.36 N ATOM 230 CA THR A 17 -10.553 -1.734 2.307 1.00 0.27 C ATOM 231 C THR A 17 -10.238 -2.361 0.962 1.00 0.26 C ATOM 232 O THR A 17 -9.830 -3.520 0.891 1.00 0.33 O ATOM 233 CB THR A 17 -9.559 -0.607 2.561 1.00 0.26 C ATOM 234 OG1 THR A 17 -9.664 0.368 1.527 1.00 0.28 O ATOM 235 CG2 THR A 17 -8.138 -1.147 2.638 1.00 0.32 C ATOM 0 H THR A 17 -9.597 -2.794 3.837 1.00 0.36 H new ATOM 0 HA THR A 17 -11.565 -1.330 2.297 1.00 0.27 H new ATOM 0 HB THR A 17 -9.795 -0.141 3.518 1.00 0.26 H new ATOM 0 HG1 THR A 17 -8.916 0.265 0.903 1.00 0.28 H new ATOM 0 HG21 THR A 17 -7.446 -0.325 2.820 1.00 0.32 H new ATOM 0 HG22 THR A 17 -8.067 -1.868 3.452 1.00 0.32 H new ATOM 0 HG23 THR A 17 -7.883 -1.635 1.697 1.00 0.32 H new ATOM 243 N ILE A 18 -10.421 -1.596 -0.111 1.00 0.22 N ATOM 244 CA ILE A 18 -10.176 -2.129 -1.438 1.00 0.26 C ATOM 245 C ILE A 18 -9.643 -1.096 -2.438 1.00 0.19 C ATOM 246 O ILE A 18 -8.698 -1.395 -3.168 1.00 0.20 O ATOM 247 CB ILE A 18 -11.460 -2.809 -1.982 1.00 0.40 C ATOM 248 CG1 ILE A 18 -11.711 -4.121 -1.236 1.00 0.50 C ATOM 249 CG2 ILE A 18 -11.385 -3.072 -3.487 1.00 0.46 C ATOM 250 CD1 ILE A 18 -10.669 -5.183 -1.514 1.00 1.17 C ATOM 0 H ILE A 18 -10.732 -0.625 -0.085 1.00 0.22 H new ATOM 0 HA ILE A 18 -9.381 -2.867 -1.330 1.00 0.26 H new ATOM 0 HB ILE A 18 -12.289 -2.122 -1.813 1.00 0.40 H new ATOM 0 HG12 ILE A 18 -11.738 -3.921 -0.165 1.00 0.50 H new ATOM 0 HG13 ILE A 18 -12.693 -4.505 -1.513 1.00 0.50 H new ATOM 0 HG21 ILE A 18 -12.307 -3.549 -3.819 1.00 0.46 H new ATOM 0 HG22 ILE A 18 -11.254 -2.128 -4.015 1.00 0.46 H new ATOM 0 HG23 ILE A 18 -10.540 -3.727 -3.700 1.00 0.46 H new ATOM 0 HD11 ILE A 18 -10.910 -6.085 -0.952 1.00 1.17 H new ATOM 0 HD12 ILE A 18 -10.657 -5.411 -2.580 1.00 1.17 H new ATOM 0 HD13 ILE A 18 -9.688 -4.818 -1.210 1.00 1.17 H new ATOM 262 N GLU A 19 -10.216 0.104 -2.498 1.00 0.17 N ATOM 263 CA GLU A 19 -9.731 1.061 -3.490 1.00 0.15 C ATOM 264 C GLU A 19 -9.920 2.515 -3.090 1.00 0.17 C ATOM 265 O GLU A 19 -10.811 2.857 -2.333 1.00 0.29 O ATOM 266 CB GLU A 19 -10.390 0.804 -4.834 1.00 0.23 C ATOM 267 CG GLU A 19 -9.494 1.111 -6.023 1.00 0.78 C ATOM 268 CD GLU A 19 -10.181 0.863 -7.351 1.00 1.29 C ATOM 269 OE1 GLU A 19 -10.155 -0.291 -7.828 1.00 1.76 O ATOM 270 OE2 GLU A 19 -10.745 1.824 -7.916 1.00 1.92 O ATOM 0 H GLU A 19 -10.979 0.427 -1.904 1.00 0.17 H new ATOM 0 HA GLU A 19 -8.655 0.901 -3.559 1.00 0.15 H new ATOM 0 HB2 GLU A 19 -10.699 -0.240 -4.883 1.00 0.23 H new ATOM 0 HB3 GLU A 19 -11.295 1.408 -4.907 1.00 0.23 H new ATOM 0 HG2 GLU A 19 -9.174 2.152 -5.973 1.00 0.78 H new ATOM 0 HG3 GLU A 19 -8.595 0.498 -5.963 1.00 0.78 H new ATOM 277 N TYR A 20 -9.059 3.345 -3.674 1.00 0.13 N ATOM 278 CA TYR A 20 -9.003 4.799 -3.427 1.00 0.13 C ATOM 279 C TYR A 20 -9.949 5.677 -4.263 1.00 0.13 C ATOM 280 O TYR A 20 -10.124 5.478 -5.463 1.00 0.17 O ATOM 281 CB TYR A 20 -7.564 5.289 -3.637 1.00 0.14 C ATOM 282 CG TYR A 20 -6.931 4.940 -4.993 1.00 0.17 C ATOM 283 CD1 TYR A 20 -7.637 4.282 -6.000 1.00 0.20 C ATOM 284 CD2 TYR A 20 -5.614 5.285 -5.255 1.00 0.40 C ATOM 285 CE1 TYR A 20 -7.046 3.981 -7.213 1.00 0.20 C ATOM 286 CE2 TYR A 20 -5.016 4.989 -6.466 1.00 0.47 C ATOM 287 CZ TYR A 20 -5.736 4.337 -7.440 1.00 0.31 C ATOM 288 OH TYR A 20 -5.144 4.038 -8.645 1.00 0.38 O ATOM 0 H TYR A 20 -8.362 3.027 -4.348 1.00 0.13 H new ATOM 0 HA TYR A 20 -9.348 4.914 -2.399 1.00 0.13 H new ATOM 0 HB2 TYR A 20 -7.548 6.372 -3.518 1.00 0.14 H new ATOM 0 HB3 TYR A 20 -6.939 4.872 -2.847 1.00 0.14 H new ATOM 0 HD1 TYR A 20 -8.666 4.002 -5.829 1.00 0.20 H new ATOM 0 HD2 TYR A 20 -5.042 5.797 -4.495 1.00 0.40 H new ATOM 0 HE1 TYR A 20 -7.610 3.469 -7.979 1.00 0.20 H new ATOM 0 HE2 TYR A 20 -3.988 5.268 -6.646 1.00 0.47 H new ATOM 0 HH TYR A 20 -4.218 4.359 -8.643 1.00 0.38 H new ATOM 298 N LEU A 21 -10.555 6.669 -3.583 1.00 0.13 N ATOM 299 CA LEU A 21 -11.434 7.647 -4.216 1.00 0.15 C ATOM 300 C LEU A 21 -11.404 8.958 -3.417 1.00 0.18 C ATOM 301 O LEU A 21 -11.891 9.010 -2.292 1.00 0.25 O ATOM 302 CB LEU A 21 -12.877 7.131 -4.316 1.00 0.20 C ATOM 303 CG LEU A 21 -13.045 5.745 -4.943 1.00 0.80 C ATOM 304 CD1 LEU A 21 -12.902 4.658 -3.890 1.00 1.67 C ATOM 305 CD2 LEU A 21 -14.395 5.639 -5.638 1.00 1.26 C ATOM 0 H LEU A 21 -10.443 6.807 -2.579 1.00 0.13 H new ATOM 0 HA LEU A 21 -11.072 7.821 -5.229 1.00 0.15 H new ATOM 0 HB2 LEU A 21 -13.306 7.111 -3.314 1.00 0.20 H new ATOM 0 HB3 LEU A 21 -13.459 7.846 -4.898 1.00 0.20 H new ATOM 0 HG LEU A 21 -12.259 5.606 -5.686 1.00 0.80 H new ATOM 0 HD11 LEU A 21 -13.025 3.681 -4.357 1.00 1.67 H new ATOM 0 HD12 LEU A 21 -11.914 4.721 -3.434 1.00 1.67 H new ATOM 0 HD13 LEU A 21 -13.665 4.792 -3.123 1.00 1.67 H new ATOM 0 HD21 LEU A 21 -14.500 4.648 -6.079 1.00 1.26 H new ATOM 0 HD22 LEU A 21 -15.192 5.799 -4.912 1.00 1.26 H new ATOM 0 HD23 LEU A 21 -14.461 6.394 -6.422 1.00 1.26 H new ATOM 317 N VAL A 22 -10.821 10.016 -3.979 1.00 0.18 N ATOM 318 CA VAL A 22 -10.771 11.301 -3.282 1.00 0.23 C ATOM 319 C VAL A 22 -11.888 12.196 -3.824 1.00 0.27 C ATOM 320 O VAL A 22 -11.866 12.580 -4.994 1.00 0.51 O ATOM 321 CB VAL A 22 -9.385 12.007 -3.422 1.00 0.25 C ATOM 322 CG1 VAL A 22 -9.484 13.531 -3.343 1.00 0.59 C ATOM 323 CG2 VAL A 22 -8.439 11.514 -2.343 1.00 0.55 C ATOM 0 H VAL A 22 -10.383 10.011 -4.900 1.00 0.18 H new ATOM 0 HA VAL A 22 -10.914 11.118 -2.217 1.00 0.23 H new ATOM 0 HB VAL A 22 -9.004 11.752 -4.411 1.00 0.25 H new ATOM 0 HG11 VAL A 22 -8.490 13.966 -3.447 1.00 0.59 H new ATOM 0 HG12 VAL A 22 -10.125 13.896 -4.145 1.00 0.59 H new ATOM 0 HG13 VAL A 22 -9.908 13.819 -2.381 1.00 0.59 H new ATOM 0 HG21 VAL A 22 -7.475 12.012 -2.449 1.00 0.55 H new ATOM 0 HG22 VAL A 22 -8.858 11.738 -1.362 1.00 0.55 H new ATOM 0 HG23 VAL A 22 -8.304 10.437 -2.442 1.00 0.55 H new ATOM 333 N LYS A 23 -12.859 12.526 -2.985 1.00 0.37 N ATOM 334 CA LYS A 23 -13.965 13.366 -3.417 1.00 0.43 C ATOM 335 C LYS A 23 -14.078 14.621 -2.566 1.00 0.50 C ATOM 336 O LYS A 23 -14.352 14.556 -1.367 1.00 0.69 O ATOM 337 CB LYS A 23 -15.279 12.581 -3.377 1.00 0.52 C ATOM 338 CG LYS A 23 -15.457 11.637 -4.555 1.00 0.58 C ATOM 339 CD LYS A 23 -15.373 10.182 -4.126 1.00 1.00 C ATOM 340 CE LYS A 23 -16.532 9.803 -3.220 1.00 1.90 C ATOM 341 NZ LYS A 23 -16.567 8.340 -2.943 1.00 1.88 N ATOM 0 H LYS A 23 -12.904 12.228 -2.010 1.00 0.37 H new ATOM 0 HA LYS A 23 -13.765 13.674 -4.443 1.00 0.43 H new ATOM 0 HB2 LYS A 23 -15.322 12.007 -2.452 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -16.112 13.283 -3.355 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -16.422 11.822 -5.027 1.00 0.58 H new ATOM 0 HG3 LYS A 23 -14.691 11.841 -5.304 1.00 0.58 H new ATOM 0 HD2 LYS A 23 -15.374 9.541 -5.007 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -14.431 10.008 -3.606 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -16.451 10.348 -2.280 1.00 1.90 H new ATOM 0 HE3 LYS A 23 -17.470 10.107 -3.685 1.00 1.90 H new ATOM 0 HZ1 LYS A 23 -16.901 8.179 -1.971 1.00 1.88 H new ATOM 0 HZ2 LYS A 23 -17.213 7.875 -3.613 1.00 1.88 H new ATOM 0 HZ3 LYS A 23 -15.612 7.943 -3.051 1.00 1.88 H new ATOM 355 N TRP A 24 -13.856 15.767 -3.203 1.00 0.52 N ATOM 356 CA TRP A 24 -13.942 17.052 -2.528 1.00 0.60 C ATOM 357 C TRP A 24 -15.308 17.209 -1.865 1.00 0.73 C ATOM 358 O TRP A 24 -16.055 16.239 -1.744 1.00 1.03 O ATOM 359 CB TRP A 24 -13.690 18.174 -3.538 1.00 0.74 C ATOM 360 CG TRP A 24 -12.271 18.198 -3.997 1.00 0.73 C ATOM 361 CD1 TRP A 24 -11.811 18.200 -5.281 1.00 0.80 C ATOM 362 CD2 TRP A 24 -11.119 18.193 -3.154 1.00 0.75 C ATOM 363 NE1 TRP A 24 -10.436 18.214 -5.286 1.00 0.88 N ATOM 364 CE2 TRP A 24 -9.991 18.204 -3.990 1.00 0.86 C ATOM 365 CE3 TRP A 24 -10.938 18.185 -1.769 1.00 0.73 C ATOM 366 CZ2 TRP A 24 -8.696 18.204 -3.483 1.00 0.99 C ATOM 367 CZ3 TRP A 24 -9.656 18.185 -1.270 1.00 0.84 C ATOM 368 CH2 TRP A 24 -8.552 18.192 -2.122 1.00 0.98 C ATOM 0 H TRP A 24 -13.614 15.829 -4.192 1.00 0.52 H new ATOM 0 HA TRP A 24 -13.183 17.106 -1.748 1.00 0.60 H new ATOM 0 HB2 TRP A 24 -14.348 18.044 -4.397 1.00 0.74 H new ATOM 0 HB3 TRP A 24 -13.942 19.133 -3.086 1.00 0.74 H new ATOM 0 HD1 TRP A 24 -12.434 18.192 -6.163 1.00 0.80 H new ATOM 0 HE1 TRP A 24 -9.845 18.229 -6.117 1.00 0.88 H new ATOM 0 HE3 TRP A 24 -11.788 18.179 -1.103 1.00 0.73 H new ATOM 0 HZ2 TRP A 24 -7.837 18.213 -4.138 1.00 0.99 H new ATOM 0 HZ3 TRP A 24 -9.502 18.179 -0.201 1.00 0.84 H new ATOM 0 HH2 TRP A 24 -7.559 18.188 -1.697 1.00 0.98 H new ATOM 379 N THR A 25 -15.642 18.426 -1.440 1.00 0.85 N ATOM 380 CA THR A 25 -16.925 18.673 -0.791 1.00 0.99 C ATOM 381 C THR A 25 -18.010 19.039 -1.804 1.00 1.38 C ATOM 382 O THR A 25 -18.996 19.688 -1.459 1.00 1.76 O ATOM 383 CB THR A 25 -16.816 19.799 0.253 1.00 1.31 C ATOM 384 OG1 THR A 25 -18.039 19.900 0.994 1.00 1.51 O ATOM 385 CG2 THR A 25 -16.516 21.131 -0.417 1.00 1.62 C ATOM 0 H THR A 25 -15.047 19.249 -1.533 1.00 0.85 H new ATOM 0 HA THR A 25 -17.204 17.744 -0.294 1.00 0.99 H new ATOM 0 HB THR A 25 -15.997 19.557 0.931 1.00 1.31 H new ATOM 0 HG1 THR A 25 -18.792 19.989 0.373 1.00 1.51 H new ATOM 0 HG21 THR A 25 -16.444 21.911 0.341 1.00 1.62 H new ATOM 0 HG22 THR A 25 -15.572 21.062 -0.958 1.00 1.62 H new ATOM 0 HG23 THR A 25 -17.317 21.376 -1.115 1.00 1.62 H new ATOM 393 N ASP A 26 -17.823 18.620 -3.053 1.00 1.65 N ATOM 394 CA ASP A 26 -18.793 18.896 -4.106 1.00 2.18 C ATOM 395 C ASP A 26 -18.911 17.713 -5.068 1.00 2.41 C ATOM 396 O ASP A 26 -19.448 17.853 -6.168 1.00 2.73 O ATOM 397 CB ASP A 26 -18.394 20.156 -4.875 1.00 2.58 C ATOM 398 CG ASP A 26 -18.306 21.376 -3.979 1.00 3.19 C ATOM 399 OD1 ASP A 26 -19.347 22.030 -3.761 1.00 3.41 O ATOM 400 OD2 ASP A 26 -17.194 21.675 -3.493 1.00 3.77 O ATOM 0 H ASP A 26 -17.008 18.088 -3.359 1.00 1.65 H new ATOM 0 HA ASP A 26 -19.764 19.055 -3.637 1.00 2.18 H new ATOM 0 HB2 ASP A 26 -17.431 19.993 -5.359 1.00 2.58 H new ATOM 0 HB3 ASP A 26 -19.121 20.341 -5.666 1.00 2.58 H new ATOM 405 N MET A 27 -18.408 16.550 -4.652 1.00 2.55 N ATOM 406 CA MET A 27 -18.462 15.349 -5.481 1.00 2.83 C ATOM 407 C MET A 27 -18.004 15.641 -6.906 1.00 1.99 C ATOM 408 O MET A 27 -18.825 15.869 -7.794 1.00 2.63 O ATOM 409 CB MET A 27 -19.879 14.776 -5.497 1.00 4.09 C ATOM 410 CG MET A 27 -20.032 13.559 -6.394 1.00 4.82 C ATOM 411 SD MET A 27 -21.708 12.894 -6.384 1.00 6.12 S ATOM 412 CE MET A 27 -21.866 12.396 -4.670 1.00 6.83 C ATOM 0 H MET A 27 -17.959 16.416 -3.746 1.00 2.55 H new ATOM 0 HA MET A 27 -17.784 14.614 -5.047 1.00 2.83 H new ATOM 0 HB2 MET A 27 -20.164 14.506 -4.480 1.00 4.09 H new ATOM 0 HB3 MET A 27 -20.571 15.550 -5.828 1.00 4.09 H new ATOM 0 HG2 MET A 27 -19.758 13.828 -7.414 1.00 4.82 H new ATOM 0 HG3 MET A 27 -19.336 12.785 -6.071 1.00 4.82 H new ATOM 0 HE1 MET A 27 -22.670 11.666 -4.576 1.00 6.83 H new ATOM 0 HE2 MET A 27 -20.930 11.951 -4.333 1.00 6.83 H new ATOM 0 HE3 MET A 27 -22.094 13.268 -4.057 1.00 6.83 H new ATOM 422 N SER A 28 -16.692 15.635 -7.118 1.00 1.25 N ATOM 423 CA SER A 28 -16.135 15.901 -8.441 1.00 1.16 C ATOM 424 C SER A 28 -14.910 15.033 -8.727 1.00 0.90 C ATOM 425 O SER A 28 -14.183 15.284 -9.688 1.00 1.27 O ATOM 426 CB SER A 28 -15.763 17.380 -8.566 1.00 1.81 C ATOM 427 OG SER A 28 -16.902 18.208 -8.407 1.00 2.22 O ATOM 0 H SER A 28 -15.997 15.450 -6.395 1.00 1.25 H new ATOM 0 HA SER A 28 -16.900 15.651 -9.176 1.00 1.16 H new ATOM 0 HB2 SER A 28 -15.016 17.635 -7.814 1.00 1.81 H new ATOM 0 HB3 SER A 28 -15.310 17.563 -9.540 1.00 1.81 H new ATOM 0 HG SER A 28 -16.637 19.148 -8.490 1.00 2.22 H new ATOM 433 N ASP A 29 -14.681 14.014 -7.896 1.00 0.58 N ATOM 434 CA ASP A 29 -13.542 13.113 -8.080 1.00 0.43 C ATOM 435 C ASP A 29 -12.259 13.886 -8.387 1.00 0.38 C ATOM 436 O ASP A 29 -12.003 14.252 -9.534 1.00 0.52 O ATOM 437 CB ASP A 29 -13.831 12.120 -9.206 1.00 0.61 C ATOM 438 CG ASP A 29 -15.064 11.281 -8.934 1.00 1.33 C ATOM 439 OD1 ASP A 29 -16.181 11.745 -9.252 1.00 2.22 O ATOM 440 OD2 ASP A 29 -14.915 10.161 -8.404 1.00 1.36 O ATOM 0 H ASP A 29 -15.267 13.793 -7.091 1.00 0.58 H new ATOM 0 HA ASP A 29 -13.395 12.570 -7.146 1.00 0.43 H new ATOM 0 HB2 ASP A 29 -13.964 12.664 -10.141 1.00 0.61 H new ATOM 0 HB3 ASP A 29 -12.970 11.464 -9.338 1.00 0.61 H new ATOM 445 N ALA A 30 -11.453 14.119 -7.357 1.00 0.32 N ATOM 446 CA ALA A 30 -10.201 14.846 -7.519 1.00 0.35 C ATOM 447 C ALA A 30 -9.064 13.902 -7.850 1.00 0.37 C ATOM 448 O ALA A 30 -8.483 13.940 -8.934 1.00 0.71 O ATOM 449 CB ALA A 30 -9.885 15.635 -6.260 1.00 0.40 C ATOM 0 H ALA A 30 -11.645 13.815 -6.402 1.00 0.32 H new ATOM 0 HA ALA A 30 -10.316 15.541 -8.351 1.00 0.35 H new ATOM 0 HB1 ALA A 30 -8.947 16.174 -6.394 1.00 0.40 H new ATOM 0 HB2 ALA A 30 -10.688 16.347 -6.065 1.00 0.40 H new ATOM 0 HB3 ALA A 30 -9.793 14.952 -5.416 1.00 0.40 H new ATOM 455 N THR A 31 -8.771 13.065 -6.891 1.00 0.31 N ATOM 456 CA THR A 31 -7.715 12.068 -7.011 1.00 0.29 C ATOM 457 C THR A 31 -8.158 10.748 -6.356 1.00 0.20 C ATOM 458 O THR A 31 -9.170 10.177 -6.763 1.00 0.19 O ATOM 459 CB THR A 31 -6.396 12.587 -6.399 1.00 0.38 C ATOM 460 OG1 THR A 31 -5.449 11.518 -6.294 1.00 1.31 O ATOM 461 CG2 THR A 31 -6.641 13.194 -5.025 1.00 1.25 C ATOM 0 H THR A 31 -9.256 13.047 -5.994 1.00 0.31 H new ATOM 0 HA THR A 31 -7.530 11.878 -8.068 1.00 0.29 H new ATOM 0 HB THR A 31 -5.996 13.360 -7.055 1.00 0.38 H new ATOM 0 HG1 THR A 31 -4.615 11.857 -5.906 1.00 1.31 H new ATOM 0 HG21 THR A 31 -5.698 13.553 -4.613 1.00 1.25 H new ATOM 0 HG22 THR A 31 -7.339 14.027 -5.114 1.00 1.25 H new ATOM 0 HG23 THR A 31 -7.062 12.437 -4.363 1.00 1.25 H new ATOM 469 N TRP A 32 -7.424 10.250 -5.350 1.00 0.18 N ATOM 470 CA TRP A 32 -7.811 9.014 -4.682 1.00 0.16 C ATOM 471 C TRP A 32 -7.318 9.004 -3.237 1.00 0.21 C ATOM 472 O TRP A 32 -6.246 9.532 -2.944 1.00 0.29 O ATOM 473 CB TRP A 32 -7.246 7.817 -5.422 1.00 0.17 C ATOM 474 CG TRP A 32 -7.018 8.046 -6.889 1.00 0.22 C ATOM 475 CD1 TRP A 32 -5.831 8.329 -7.503 1.00 0.29 C ATOM 476 CD2 TRP A 32 -8.008 8.014 -7.923 1.00 0.27 C ATOM 477 NE1 TRP A 32 -6.025 8.473 -8.856 1.00 0.35 N ATOM 478 CE2 TRP A 32 -7.352 8.284 -9.138 1.00 0.34 C ATOM 479 CE3 TRP A 32 -9.387 7.781 -7.939 1.00 0.31 C ATOM 480 CZ2 TRP A 32 -8.028 8.328 -10.356 1.00 0.42 C ATOM 481 CZ3 TRP A 32 -10.056 7.826 -9.147 1.00 0.40 C ATOM 482 CH2 TRP A 32 -9.376 8.096 -10.341 1.00 0.44 C ATOM 0 H TRP A 32 -6.573 10.682 -4.990 1.00 0.18 H new ATOM 0 HA TRP A 32 -8.899 8.955 -4.682 1.00 0.16 H new ATOM 0 HB2 TRP A 32 -6.301 7.532 -4.960 1.00 0.17 H new ATOM 0 HB3 TRP A 32 -7.927 6.975 -5.300 1.00 0.17 H new ATOM 0 HD1 TRP A 32 -4.880 8.425 -7.000 1.00 0.29 H new ATOM 0 HE1 TRP A 32 -5.298 8.686 -9.539 1.00 0.35 H new ATOM 0 HE3 TRP A 32 -9.919 7.570 -7.023 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.506 8.538 -11.278 1.00 0.42 H new ATOM 0 HZ3 TRP A 32 -11.121 7.650 -9.171 1.00 0.40 H new ATOM 0 HH2 TRP A 32 -9.927 8.122 -11.269 1.00 0.44 H new ATOM 493 N GLU A 33 -8.093 8.406 -2.326 1.00 0.20 N ATOM 494 CA GLU A 33 -7.687 8.361 -0.930 1.00 0.26 C ATOM 495 C GLU A 33 -6.899 7.060 -0.633 1.00 0.26 C ATOM 496 O GLU A 33 -5.671 7.070 -0.691 1.00 0.30 O ATOM 497 CB GLU A 33 -8.890 8.539 0.001 1.00 0.30 C ATOM 498 CG GLU A 33 -9.246 9.986 0.291 1.00 0.47 C ATOM 499 CD GLU A 33 -9.957 10.149 1.618 1.00 0.93 C ATOM 500 OE1 GLU A 33 -11.137 9.752 1.713 1.00 1.98 O ATOM 501 OE2 GLU A 33 -9.333 10.673 2.562 1.00 1.06 O ATOM 0 H GLU A 33 -8.986 7.957 -2.530 1.00 0.20 H new ATOM 0 HA GLU A 33 -7.015 9.197 -0.736 1.00 0.26 H new ATOM 0 HB2 GLU A 33 -9.755 8.046 -0.443 1.00 0.30 H new ATOM 0 HB3 GLU A 33 -8.684 8.032 0.943 1.00 0.30 H new ATOM 0 HG2 GLU A 33 -8.337 10.588 0.292 1.00 0.47 H new ATOM 0 HG3 GLU A 33 -9.881 10.369 -0.508 1.00 0.47 H new ATOM 508 N PRO A 34 -7.580 5.921 -0.314 1.00 0.25 N ATOM 509 CA PRO A 34 -6.935 4.630 -0.035 1.00 0.28 C ATOM 510 C PRO A 34 -5.548 4.427 -0.693 1.00 0.30 C ATOM 511 O PRO A 34 -4.560 4.932 -0.184 1.00 0.60 O ATOM 512 CB PRO A 34 -8.003 3.668 -0.550 1.00 0.30 C ATOM 513 CG PRO A 34 -9.263 4.295 -0.087 1.00 0.28 C ATOM 514 CD PRO A 34 -9.043 5.783 -0.154 1.00 0.24 C ATOM 0 HA PRO A 34 -6.668 4.501 1.014 1.00 0.28 H new ATOM 0 HB2 PRO A 34 -7.973 3.575 -1.636 1.00 0.30 H new ATOM 0 HB3 PRO A 34 -7.876 2.666 -0.140 1.00 0.30 H new ATOM 0 HG2 PRO A 34 -10.100 3.997 -0.718 1.00 0.28 H new ATOM 0 HG3 PRO A 34 -9.502 3.983 0.929 1.00 0.28 H new ATOM 0 HD2 PRO A 34 -9.580 6.229 -0.991 1.00 0.24 H new ATOM 0 HD3 PRO A 34 -9.394 6.280 0.750 1.00 0.24 H new ATOM 522 N GLN A 35 -5.442 3.685 -1.797 1.00 0.28 N ATOM 523 CA GLN A 35 -4.140 3.451 -2.435 1.00 0.26 C ATOM 524 C GLN A 35 -3.533 4.723 -3.039 1.00 0.23 C ATOM 525 O GLN A 35 -3.187 4.746 -4.219 1.00 0.26 O ATOM 526 CB GLN A 35 -4.275 2.377 -3.518 1.00 0.40 C ATOM 527 CG GLN A 35 -2.942 1.888 -4.066 1.00 0.84 C ATOM 528 CD GLN A 35 -3.107 0.811 -5.119 1.00 1.32 C ATOM 529 OE1 GLN A 35 -4.069 0.042 -5.091 1.00 2.07 O ATOM 530 NE2 GLN A 35 -2.168 0.748 -6.056 1.00 1.84 N ATOM 0 H GLN A 35 -6.231 3.239 -2.265 1.00 0.28 H new ATOM 0 HA GLN A 35 -3.461 3.114 -1.652 1.00 0.26 H new ATOM 0 HB2 GLN A 35 -4.823 1.528 -3.109 1.00 0.40 H new ATOM 0 HB3 GLN A 35 -4.871 2.775 -4.339 1.00 0.40 H new ATOM 0 HG2 GLN A 35 -2.398 2.730 -4.494 1.00 0.84 H new ATOM 0 HG3 GLN A 35 -2.336 1.501 -3.247 1.00 0.84 H new ATOM 0 HE21 GLN A 35 -1.388 1.405 -6.041 1.00 1.84 H new ATOM 0 HE22 GLN A 35 -2.227 0.043 -6.790 1.00 1.84 H new ATOM 539 N ASP A 36 -3.392 5.776 -2.231 1.00 0.25 N ATOM 540 CA ASP A 36 -2.841 7.040 -2.703 1.00 0.29 C ATOM 541 C ASP A 36 -2.163 7.802 -1.563 1.00 0.34 C ATOM 542 O ASP A 36 -2.700 8.786 -1.071 1.00 0.51 O ATOM 543 CB ASP A 36 -3.960 7.890 -3.311 1.00 0.34 C ATOM 544 CG ASP A 36 -3.760 8.129 -4.796 1.00 0.53 C ATOM 545 OD1 ASP A 36 -3.703 7.138 -5.554 1.00 0.83 O ATOM 546 OD2 ASP A 36 -3.666 9.306 -5.201 1.00 0.83 O ATOM 0 H ASP A 36 -3.654 5.774 -1.245 1.00 0.25 H new ATOM 0 HA ASP A 36 -2.088 6.830 -3.463 1.00 0.29 H new ATOM 0 HB2 ASP A 36 -4.918 7.394 -3.151 1.00 0.34 H new ATOM 0 HB3 ASP A 36 -4.007 8.849 -2.794 1.00 0.34 H new ATOM 551 N ASN A 37 -0.961 7.393 -1.177 1.00 0.29 N ATOM 552 CA ASN A 37 -0.262 8.050 -0.073 1.00 0.34 C ATOM 553 C ASN A 37 0.600 9.213 -0.558 1.00 0.48 C ATOM 554 O ASN A 37 1.694 9.448 -0.046 1.00 0.58 O ATOM 555 CB ASN A 37 0.600 7.044 0.693 1.00 0.34 C ATOM 556 CG ASN A 37 1.263 7.654 1.913 1.00 0.67 C ATOM 557 OD1 ASN A 37 2.398 8.127 1.849 1.00 1.41 O ATOM 558 ND2 ASN A 37 0.555 7.646 3.038 1.00 1.45 N ATOM 0 H ASN A 37 -0.452 6.619 -1.604 1.00 0.29 H new ATOM 0 HA ASN A 37 -1.022 8.453 0.596 1.00 0.34 H new ATOM 0 HB2 ASN A 37 -0.019 6.202 1.003 1.00 0.34 H new ATOM 0 HB3 ASN A 37 1.367 6.647 0.028 1.00 0.34 H new ATOM 0 HD21 ASN A 37 0.949 8.042 3.891 1.00 1.45 H new ATOM 0 HD22 ASN A 37 -0.382 7.244 3.048 1.00 1.45 H new ATOM 565 N VAL A 38 0.098 9.939 -1.550 1.00 0.54 N ATOM 566 CA VAL A 38 0.813 11.089 -2.092 1.00 0.71 C ATOM 567 C VAL A 38 0.375 12.383 -1.400 1.00 0.76 C ATOM 568 O VAL A 38 0.155 13.406 -2.045 1.00 1.43 O ATOM 569 CB VAL A 38 0.600 11.213 -3.614 1.00 0.94 C ATOM 570 CG1 VAL A 38 -0.849 11.553 -3.934 1.00 1.55 C ATOM 571 CG2 VAL A 38 1.548 12.244 -4.212 1.00 1.64 C ATOM 0 H VAL A 38 -0.800 9.752 -1.995 1.00 0.54 H new ATOM 0 HA VAL A 38 1.874 10.930 -1.902 1.00 0.71 H new ATOM 0 HB VAL A 38 0.825 10.247 -4.067 1.00 0.94 H new ATOM 0 HG11 VAL A 38 -0.974 11.635 -5.014 1.00 1.55 H new ATOM 0 HG12 VAL A 38 -1.500 10.767 -3.552 1.00 1.55 H new ATOM 0 HG13 VAL A 38 -1.112 12.501 -3.465 1.00 1.55 H new ATOM 0 HG21 VAL A 38 1.379 12.314 -5.287 1.00 1.64 H new ATOM 0 HG22 VAL A 38 1.366 13.215 -3.752 1.00 1.64 H new ATOM 0 HG23 VAL A 38 2.579 11.942 -4.026 1.00 1.64 H new ATOM 581 N ASP A 39 0.256 12.321 -0.076 1.00 0.68 N ATOM 582 CA ASP A 39 -0.147 13.479 0.723 1.00 0.69 C ATOM 583 C ASP A 39 0.298 13.299 2.165 1.00 0.71 C ATOM 584 O ASP A 39 0.971 14.150 2.744 1.00 1.42 O ATOM 585 CB ASP A 39 -1.661 13.681 0.655 1.00 0.74 C ATOM 586 CG ASP A 39 -2.114 14.911 1.416 1.00 1.27 C ATOM 587 OD1 ASP A 39 -2.028 16.022 0.853 1.00 1.35 O ATOM 588 OD2 ASP A 39 -2.556 14.763 2.575 1.00 2.06 O ATOM 0 H ASP A 39 0.434 11.478 0.470 1.00 0.68 H new ATOM 0 HA ASP A 39 0.335 14.367 0.314 1.00 0.69 H new ATOM 0 HB2 ASP A 39 -1.967 13.769 -0.388 1.00 0.74 H new ATOM 0 HB3 ASP A 39 -2.161 12.801 1.061 1.00 0.74 H new ATOM 593 N SER A 40 -0.104 12.174 2.718 1.00 0.43 N ATOM 594 CA SER A 40 0.246 11.781 4.083 1.00 0.32 C ATOM 595 C SER A 40 -0.538 12.526 5.158 1.00 0.26 C ATOM 596 O SER A 40 -0.227 12.406 6.344 1.00 0.31 O ATOM 597 CB SER A 40 1.747 11.958 4.320 1.00 0.41 C ATOM 598 OG SER A 40 2.504 11.267 3.343 1.00 1.39 O ATOM 0 H SER A 40 -0.690 11.493 2.234 1.00 0.43 H new ATOM 0 HA SER A 40 -0.028 10.730 4.171 1.00 0.32 H new ATOM 0 HB2 SER A 40 1.999 13.018 4.297 1.00 0.41 H new ATOM 0 HB3 SER A 40 2.007 11.590 5.313 1.00 0.41 H new ATOM 0 HG SER A 40 3.460 11.398 3.517 1.00 1.39 H new ATOM 604 N THR A 41 -1.549 13.288 4.767 1.00 0.25 N ATOM 605 CA THR A 41 -2.350 14.017 5.745 1.00 0.26 C ATOM 606 C THR A 41 -3.813 13.620 5.670 1.00 0.24 C ATOM 607 O THR A 41 -4.325 12.929 6.549 1.00 0.27 O ATOM 608 CB THR A 41 -2.228 15.542 5.563 1.00 0.37 C ATOM 609 OG1 THR A 41 -0.852 15.937 5.636 1.00 1.39 O ATOM 610 CG2 THR A 41 -3.030 16.277 6.626 1.00 1.35 C ATOM 0 H THR A 41 -1.833 13.418 3.796 1.00 0.25 H new ATOM 0 HA THR A 41 -1.957 13.749 6.726 1.00 0.26 H new ATOM 0 HB THR A 41 -2.627 15.803 4.583 1.00 0.37 H new ATOM 0 HG1 THR A 41 -0.784 16.907 5.518 1.00 1.39 H new ATOM 0 HG21 THR A 41 -2.930 17.352 6.479 1.00 1.35 H new ATOM 0 HG22 THR A 41 -4.080 15.996 6.548 1.00 1.35 H new ATOM 0 HG23 THR A 41 -2.655 16.010 7.614 1.00 1.35 H new ATOM 618 N LEU A 42 -4.482 14.064 4.621 1.00 0.29 N ATOM 619 CA LEU A 42 -5.889 13.755 4.439 1.00 0.32 C ATOM 620 C LEU A 42 -6.069 12.388 3.799 1.00 0.26 C ATOM 621 O LEU A 42 -7.131 11.777 3.919 1.00 0.29 O ATOM 622 CB LEU A 42 -6.556 14.831 3.580 1.00 0.46 C ATOM 623 CG LEU A 42 -6.481 16.250 4.145 1.00 0.95 C ATOM 624 CD1 LEU A 42 -7.127 17.239 3.189 1.00 1.83 C ATOM 625 CD2 LEU A 42 -7.145 16.312 5.512 1.00 1.60 C ATOM 0 H LEU A 42 -4.075 14.639 3.883 1.00 0.29 H new ATOM 0 HA LEU A 42 -6.364 13.736 5.420 1.00 0.32 H new ATOM 0 HB2 LEU A 42 -6.093 14.825 2.593 1.00 0.46 H new ATOM 0 HB3 LEU A 42 -7.604 14.566 3.442 1.00 0.46 H new ATOM 0 HG LEU A 42 -5.432 16.522 4.260 1.00 0.95 H new ATOM 0 HD11 LEU A 42 -7.064 18.244 3.607 1.00 1.83 H new ATOM 0 HD12 LEU A 42 -6.607 17.212 2.231 1.00 1.83 H new ATOM 0 HD13 LEU A 42 -8.173 16.972 3.042 1.00 1.83 H new ATOM 0 HD21 LEU A 42 -7.083 17.328 5.901 1.00 1.60 H new ATOM 0 HD22 LEU A 42 -8.192 16.021 5.422 1.00 1.60 H new ATOM 0 HD23 LEU A 42 -6.637 15.631 6.195 1.00 1.60 H new ATOM 637 N VAL A 43 -5.036 11.902 3.119 1.00 0.25 N ATOM 638 CA VAL A 43 -5.127 10.610 2.467 1.00 0.27 C ATOM 639 C VAL A 43 -4.623 9.486 3.362 1.00 0.24 C ATOM 640 O VAL A 43 -5.377 8.581 3.694 1.00 0.29 O ATOM 641 CB VAL A 43 -4.372 10.573 1.138 1.00 0.36 C ATOM 642 CG1 VAL A 43 -4.803 9.348 0.361 1.00 0.53 C ATOM 643 CG2 VAL A 43 -4.621 11.843 0.338 1.00 0.49 C ATOM 0 H VAL A 43 -4.141 12.378 3.008 1.00 0.25 H new ATOM 0 HA VAL A 43 -6.187 10.456 2.266 1.00 0.27 H new ATOM 0 HB VAL A 43 -3.301 10.517 1.331 1.00 0.36 H new ATOM 0 HG11 VAL A 43 -4.269 9.313 -0.589 1.00 0.53 H new ATOM 0 HG12 VAL A 43 -4.575 8.452 0.938 1.00 0.53 H new ATOM 0 HG13 VAL A 43 -5.876 9.395 0.173 1.00 0.53 H new ATOM 0 HG21 VAL A 43 -4.074 11.793 -0.603 1.00 0.49 H new ATOM 0 HG22 VAL A 43 -5.687 11.941 0.133 1.00 0.49 H new ATOM 0 HG23 VAL A 43 -4.281 12.706 0.910 1.00 0.49 H new ATOM 653 N LEU A 44 -3.334 9.541 3.723 1.00 0.20 N ATOM 654 CA LEU A 44 -2.705 8.535 4.592 1.00 0.22 C ATOM 655 C LEU A 44 -3.678 7.970 5.628 1.00 0.25 C ATOM 656 O LEU A 44 -3.549 6.820 6.039 1.00 0.38 O ATOM 657 CB LEU A 44 -1.460 9.123 5.270 1.00 0.23 C ATOM 658 CG LEU A 44 -1.005 8.451 6.576 1.00 0.37 C ATOM 659 CD1 LEU A 44 0.452 8.780 6.861 1.00 1.13 C ATOM 660 CD2 LEU A 44 -1.882 8.888 7.740 1.00 1.29 C ATOM 0 H LEU A 44 -2.699 10.281 3.423 1.00 0.20 H new ATOM 0 HA LEU A 44 -2.403 7.700 3.960 1.00 0.22 H new ATOM 0 HB2 LEU A 44 -0.634 9.082 4.560 1.00 0.23 H new ATOM 0 HB3 LEU A 44 -1.650 10.176 5.477 1.00 0.23 H new ATOM 0 HG LEU A 44 -1.103 7.372 6.458 1.00 0.37 H new ATOM 0 HD11 LEU A 44 0.759 8.297 7.789 1.00 1.13 H new ATOM 0 HD12 LEU A 44 1.073 8.420 6.041 1.00 1.13 H new ATOM 0 HD13 LEU A 44 0.569 9.859 6.958 1.00 1.13 H new ATOM 0 HD21 LEU A 44 -1.543 8.401 8.654 1.00 1.29 H new ATOM 0 HD22 LEU A 44 -1.816 9.969 7.859 1.00 1.29 H new ATOM 0 HD23 LEU A 44 -2.916 8.607 7.542 1.00 1.29 H new ATOM 672 N LEU A 45 -4.628 8.785 6.074 1.00 0.22 N ATOM 673 CA LEU A 45 -5.627 8.325 7.029 1.00 0.27 C ATOM 674 C LEU A 45 -6.565 7.350 6.336 1.00 0.25 C ATOM 675 O LEU A 45 -6.729 6.212 6.778 1.00 0.29 O ATOM 676 CB LEU A 45 -6.393 9.516 7.609 1.00 0.32 C ATOM 677 CG LEU A 45 -5.516 10.615 8.219 1.00 0.34 C ATOM 678 CD1 LEU A 45 -6.378 11.749 8.753 1.00 0.43 C ATOM 679 CD2 LEU A 45 -4.640 10.043 9.324 1.00 0.37 C ATOM 0 H LEU A 45 -4.726 9.760 5.792 1.00 0.22 H new ATOM 0 HA LEU A 45 -5.138 7.813 7.858 1.00 0.27 H new ATOM 0 HB2 LEU A 45 -7.003 9.955 6.820 1.00 0.32 H new ATOM 0 HB3 LEU A 45 -7.077 9.151 8.375 1.00 0.32 H new ATOM 0 HG LEU A 45 -4.869 11.014 7.438 1.00 0.34 H new ATOM 0 HD11 LEU A 45 -5.739 12.521 9.183 1.00 0.43 H new ATOM 0 HD12 LEU A 45 -6.964 12.175 7.939 1.00 0.43 H new ATOM 0 HD13 LEU A 45 -7.049 11.365 9.521 1.00 0.43 H new ATOM 0 HD21 LEU A 45 -4.023 10.836 9.747 1.00 0.37 H new ATOM 0 HD22 LEU A 45 -5.271 9.618 10.105 1.00 0.37 H new ATOM 0 HD23 LEU A 45 -3.998 9.264 8.913 1.00 0.37 H new ATOM 691 N TYR A 46 -7.185 7.797 5.250 1.00 0.28 N ATOM 692 CA TYR A 46 -8.053 6.925 4.469 1.00 0.27 C ATOM 693 C TYR A 46 -7.202 5.871 3.752 1.00 0.23 C ATOM 694 O TYR A 46 -7.711 4.867 3.258 1.00 0.24 O ATOM 695 CB TYR A 46 -8.881 7.742 3.478 1.00 0.30 C ATOM 696 CG TYR A 46 -9.967 8.553 4.150 1.00 0.39 C ATOM 697 CD1 TYR A 46 -9.652 9.626 4.974 1.00 0.59 C ATOM 698 CD2 TYR A 46 -11.309 8.254 3.948 1.00 0.73 C ATOM 699 CE1 TYR A 46 -10.643 10.375 5.580 1.00 0.69 C ATOM 700 CE2 TYR A 46 -12.304 8.999 4.547 1.00 0.81 C ATOM 701 CZ TYR A 46 -11.958 10.030 5.409 1.00 0.63 C ATOM 702 OH TYR A 46 -12.959 10.800 5.958 1.00 0.76 O ATOM 0 H TYR A 46 -7.104 8.749 4.893 1.00 0.28 H new ATOM 0 HA TYR A 46 -8.750 6.415 5.134 1.00 0.27 H new ATOM 0 HB2 TYR A 46 -8.222 8.412 2.927 1.00 0.30 H new ATOM 0 HB3 TYR A 46 -9.334 7.070 2.749 1.00 0.30 H new ATOM 0 HD1 TYR A 46 -8.616 9.879 5.144 1.00 0.59 H new ATOM 0 HD2 TYR A 46 -11.578 7.424 3.311 1.00 0.73 H new ATOM 0 HE1 TYR A 46 -10.382 11.230 6.186 1.00 0.69 H new ATOM 0 HE2 TYR A 46 -13.343 8.782 4.347 1.00 0.81 H new ATOM 0 HH TYR A 46 -13.797 10.292 5.963 1.00 0.76 H new ATOM 712 N GLN A 47 -5.902 6.143 3.676 1.00 0.23 N ATOM 713 CA GLN A 47 -4.938 5.240 3.102 1.00 0.22 C ATOM 714 C GLN A 47 -4.380 4.350 4.192 1.00 0.23 C ATOM 715 O GLN A 47 -3.700 3.375 3.912 1.00 0.23 O ATOM 716 CB GLN A 47 -3.867 6.037 2.356 1.00 0.32 C ATOM 717 CG GLN A 47 -2.492 5.396 2.169 1.00 0.32 C ATOM 718 CD GLN A 47 -1.738 5.108 3.461 1.00 0.48 C ATOM 719 OE1 GLN A 47 -2.016 5.694 4.505 1.00 1.12 O ATOM 720 NE2 GLN A 47 -0.766 4.206 3.386 1.00 1.11 N ATOM 0 H GLN A 47 -5.494 7.012 4.019 1.00 0.23 H new ATOM 0 HA GLN A 47 -5.405 4.586 2.365 1.00 0.22 H new ATOM 0 HB2 GLN A 47 -4.259 6.279 1.368 1.00 0.32 H new ATOM 0 HB3 GLN A 47 -3.726 6.981 2.883 1.00 0.32 H new ATOM 0 HG2 GLN A 47 -2.614 4.462 1.621 1.00 0.32 H new ATOM 0 HG3 GLN A 47 -1.882 6.053 1.548 1.00 0.32 H new ATOM 0 HE21 GLN A 47 -0.568 3.742 2.499 1.00 1.11 H new ATOM 0 HE22 GLN A 47 -0.218 3.977 4.215 1.00 1.11 H new ATOM 729 N GLN A 48 -4.662 4.676 5.467 1.00 0.27 N ATOM 730 CA GLN A 48 -4.247 3.784 6.557 1.00 0.30 C ATOM 731 C GLN A 48 -4.781 2.411 6.164 1.00 0.26 C ATOM 732 O GLN A 48 -4.217 1.362 6.474 1.00 0.28 O ATOM 733 CB GLN A 48 -4.814 4.248 7.908 1.00 0.35 C ATOM 734 CG GLN A 48 -6.290 3.930 8.112 1.00 0.35 C ATOM 735 CD GLN A 48 -6.516 2.516 8.615 1.00 0.61 C ATOM 736 OE1 GLN A 48 -6.696 1.585 7.829 1.00 1.28 O ATOM 737 NE2 GLN A 48 -6.505 2.344 9.932 1.00 1.42 N ATOM 0 H GLN A 48 -5.157 5.519 5.758 1.00 0.27 H new ATOM 0 HA GLN A 48 -3.165 3.774 6.688 1.00 0.30 H new ATOM 0 HB2 GLN A 48 -4.240 3.782 8.709 1.00 0.35 H new ATOM 0 HB3 GLN A 48 -4.671 5.325 7.998 1.00 0.35 H new ATOM 0 HG2 GLN A 48 -6.716 4.638 8.823 1.00 0.35 H new ATOM 0 HG3 GLN A 48 -6.821 4.066 7.170 1.00 0.35 H new ATOM 0 HE21 GLN A 48 -6.352 3.142 10.549 1.00 1.42 H new ATOM 0 HE22 GLN A 48 -6.649 1.414 10.326 1.00 1.42 H new ATOM 746 N GLN A 49 -5.912 2.493 5.457 1.00 0.23 N ATOM 747 CA GLN A 49 -6.559 1.377 4.847 1.00 0.21 C ATOM 748 C GLN A 49 -5.581 0.740 3.872 1.00 0.20 C ATOM 749 O GLN A 49 -5.265 -0.447 3.958 1.00 0.25 O ATOM 750 CB GLN A 49 -7.780 1.894 4.075 1.00 0.22 C ATOM 751 CG GLN A 49 -8.787 2.687 4.897 1.00 0.30 C ATOM 752 CD GLN A 49 -8.892 2.226 6.340 1.00 0.49 C ATOM 753 OE1 GLN A 49 -8.734 1.043 6.639 1.00 1.19 O ATOM 754 NE2 GLN A 49 -9.158 3.163 7.243 1.00 1.37 N ATOM 0 H GLN A 49 -6.400 3.375 5.301 1.00 0.23 H new ATOM 0 HA GLN A 49 -6.872 0.647 5.594 1.00 0.21 H new ATOM 0 HB2 GLN A 49 -7.431 2.522 3.256 1.00 0.22 H new ATOM 0 HB3 GLN A 49 -8.293 1.042 3.628 1.00 0.22 H new ATOM 0 HG2 GLN A 49 -8.508 3.740 4.880 1.00 0.30 H new ATOM 0 HG3 GLN A 49 -9.768 2.610 4.428 1.00 0.30 H new ATOM 0 HE21 GLN A 49 -9.282 4.132 6.951 1.00 1.37 H new ATOM 0 HE22 GLN A 49 -9.239 2.913 8.229 1.00 1.37 H new ATOM 763 N GLN A 50 -5.106 1.567 2.939 1.00 0.19 N ATOM 764 CA GLN A 50 -4.175 1.121 1.913 1.00 0.25 C ATOM 765 C GLN A 50 -2.703 1.339 2.236 1.00 0.36 C ATOM 766 O GLN A 50 -2.239 2.469 2.314 1.00 0.49 O ATOM 767 CB GLN A 50 -4.515 1.770 0.600 1.00 0.24 C ATOM 768 CG GLN A 50 -5.940 1.458 0.241 1.00 0.21 C ATOM 769 CD GLN A 50 -6.196 -0.021 -0.030 1.00 0.25 C ATOM 770 OE1 GLN A 50 -7.301 -0.512 0.195 1.00 0.92 O ATOM 771 NE2 GLN A 50 -5.192 -0.741 -0.528 1.00 1.06 N ATOM 0 H GLN A 50 -5.355 2.554 2.877 1.00 0.19 H new ATOM 0 HA GLN A 50 -4.299 0.039 1.859 1.00 0.25 H new ATOM 0 HB2 GLN A 50 -4.374 2.849 0.668 1.00 0.24 H new ATOM 0 HB3 GLN A 50 -3.845 1.409 -0.180 1.00 0.24 H new ATOM 0 HG2 GLN A 50 -6.590 1.787 1.052 1.00 0.21 H new ATOM 0 HG3 GLN A 50 -6.217 2.033 -0.643 1.00 0.21 H new ATOM 0 HE21 GLN A 50 -4.288 -0.303 -0.703 1.00 1.06 H new ATOM 0 HE22 GLN A 50 -5.327 -1.731 -0.734 1.00 1.06 H new ATOM 780 N PRO A 51 -1.922 0.255 2.371 1.00 0.64 N ATOM 781 CA PRO A 51 -0.488 0.371 2.626 1.00 0.78 C ATOM 782 C PRO A 51 0.205 1.182 1.523 1.00 0.62 C ATOM 783 O PRO A 51 1.360 1.578 1.673 1.00 1.00 O ATOM 784 CB PRO A 51 0.002 -1.082 2.616 1.00 1.17 C ATOM 785 CG PRO A 51 -1.211 -1.901 2.895 1.00 1.36 C ATOM 786 CD PRO A 51 -2.364 -1.148 2.292 1.00 0.98 C ATOM 0 HA PRO A 51 -0.270 0.888 3.560 1.00 0.78 H new ATOM 0 HB2 PRO A 51 0.442 -1.343 1.653 1.00 1.17 H new ATOM 0 HB3 PRO A 51 0.770 -1.244 3.372 1.00 1.17 H new ATOM 0 HG2 PRO A 51 -1.121 -2.895 2.456 1.00 1.36 H new ATOM 0 HG3 PRO A 51 -1.352 -2.038 3.967 1.00 1.36 H new ATOM 0 HD2 PRO A 51 -2.552 -1.454 1.263 1.00 0.98 H new ATOM 0 HD3 PRO A 51 -3.288 -1.312 2.847 1.00 0.98 H new ATOM 794 N MET A 52 -0.516 1.396 0.408 1.00 0.64 N ATOM 795 CA MET A 52 -0.025 2.158 -0.737 1.00 0.66 C ATOM 796 C MET A 52 0.896 1.315 -1.612 1.00 1.24 C ATOM 797 O MET A 52 1.463 1.807 -2.587 1.00 1.58 O ATOM 798 CB MET A 52 0.656 3.459 -0.306 1.00 0.58 C ATOM 799 CG MET A 52 1.195 4.272 -1.474 1.00 1.32 C ATOM 800 SD MET A 52 2.970 4.058 -1.713 1.00 1.97 S ATOM 801 CE MET A 52 3.250 5.083 -3.155 1.00 2.59 C ATOM 0 H MET A 52 -1.463 1.039 0.283 1.00 0.64 H new ATOM 0 HA MET A 52 -0.893 2.432 -1.336 1.00 0.66 H new ATOM 0 HB2 MET A 52 -0.057 4.066 0.252 1.00 0.58 H new ATOM 0 HB3 MET A 52 1.476 3.224 0.373 1.00 0.58 H new ATOM 0 HG2 MET A 52 0.672 3.981 -2.385 1.00 1.32 H new ATOM 0 HG3 MET A 52 0.980 5.327 -1.306 1.00 1.32 H new ATOM 0 HE1 MET A 52 4.306 5.052 -3.424 1.00 2.59 H new ATOM 0 HE2 MET A 52 2.652 4.711 -3.987 1.00 2.59 H new ATOM 0 HE3 MET A 52 2.963 6.111 -2.932 1.00 2.59 H new ATOM 811 N ASN A 53 1.034 0.038 -1.267 1.00 1.77 N ATOM 812 CA ASN A 53 1.853 -0.875 -2.041 1.00 2.52 C ATOM 813 C ASN A 53 0.971 -1.822 -2.856 1.00 3.10 C ATOM 814 O ASN A 53 1.469 -2.567 -3.700 1.00 3.75 O ATOM 815 CB ASN A 53 2.771 -1.681 -1.120 1.00 3.01 C ATOM 816 CG ASN A 53 3.730 -0.802 -0.341 1.00 3.63 C ATOM 817 OD1 ASN A 53 4.116 0.274 -0.799 1.00 4.06 O ATOM 818 ND2 ASN A 53 4.120 -1.259 0.843 1.00 4.20 N ATOM 0 H ASN A 53 0.586 -0.384 -0.454 1.00 1.77 H new ATOM 0 HA ASN A 53 2.467 -0.289 -2.725 1.00 2.52 H new ATOM 0 HB2 ASN A 53 2.164 -2.258 -0.422 1.00 3.01 H new ATOM 0 HB3 ASN A 53 3.340 -2.396 -1.715 1.00 3.01 H new ATOM 0 HD21 ASN A 53 4.765 -0.713 1.413 1.00 4.20 H new ATOM 0 HD22 ASN A 53 3.774 -2.157 1.182 1.00 4.20 H new ATOM 825 N GLU A 54 -0.345 -1.791 -2.603 1.00 2.97 N ATOM 826 CA GLU A 54 -1.274 -2.658 -3.320 1.00 3.64 C ATOM 827 C GLU A 54 -2.704 -2.440 -2.836 1.00 4.34 C ATOM 828 O GLU A 54 -3.399 -1.578 -3.414 1.00 4.73 O ATOM 829 CB GLU A 54 -0.880 -4.125 -3.135 1.00 4.33 C ATOM 830 CG GLU A 54 -1.815 -5.103 -3.832 1.00 4.86 C ATOM 831 CD GLU A 54 -1.897 -4.865 -5.326 1.00 5.45 C ATOM 832 OE1 GLU A 54 -1.001 -5.340 -6.053 1.00 5.91 O ATOM 833 OE2 GLU A 54 -2.858 -4.199 -5.769 1.00 5.67 O ATOM 834 OXT GLU A 54 -3.118 -3.133 -1.883 1.00 4.86 O ATOM 0 H GLU A 54 -0.781 -1.179 -1.913 1.00 2.97 H new ATOM 0 HA GLU A 54 -1.225 -2.406 -4.379 1.00 3.64 H new ATOM 0 HB2 GLU A 54 0.132 -4.271 -3.514 1.00 4.33 H new ATOM 0 HB3 GLU A 54 -0.858 -4.354 -2.070 1.00 4.33 H new ATOM 0 HG2 GLU A 54 -1.473 -6.121 -3.648 1.00 4.86 H new ATOM 0 HG3 GLU A 54 -2.812 -5.019 -3.399 1.00 4.86 H new TER 841 GLU A 54