USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 466 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 12 GLN : amide:sc= -0.296 K(o=-0.47,f=-1.7) USER MOD Set 1.2: A 35 GLN : amide:sc= -0.173 K(o=-0.47,f=-4.2) USER MOD Single : A 1 ASP N :NH3+ -169:sc= 0 (180deg=-0.125) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 165:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -1.02 K(o=-1,f=-0.33) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 81:sc= 0.595 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -130:sc= 0 (180deg=-0.129) USER MOD Single : A 47 THR OG1 : rot -25:sc= -0.0992! USER MOD Single : A 49 GLN : amide:sc= -0.188 X(o=-0.19,f=-0.18) USER MOD Single : A 51 TYR OH : rot 180:sc= -0.98 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -4.27! C(o=-4.3!,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 17.727 -0.114 -6.356 1.00 2.80 N ATOM 2 CA ASP A 1 17.486 1.094 -5.513 1.00 2.11 C ATOM 3 C ASP A 1 16.235 0.907 -4.649 1.00 1.49 C ATOM 4 O ASP A 1 15.197 0.486 -5.124 1.00 1.53 O ATOM 5 CB ASP A 1 17.285 2.240 -6.507 1.00 2.62 C ATOM 6 CG ASP A 1 18.615 2.581 -7.189 1.00 3.43 C ATOM 7 OD1 ASP A 1 19.653 2.309 -6.604 1.00 3.88 O ATOM 8 OD2 ASP A 1 18.573 3.118 -8.284 1.00 3.98 O ATOM 0 H1 ASP A 1 18.669 -0.051 -6.792 1.00 2.80 H new ATOM 0 H2 ASP A 1 17.676 -0.967 -5.763 1.00 2.80 H new ATOM 0 H3 ASP A 1 17.004 -0.167 -7.101 1.00 2.80 H new ATOM 0 HA ASP A 1 18.313 1.286 -4.829 1.00 2.11 H new ATOM 0 HB2 ASP A 1 16.545 1.958 -7.256 1.00 2.62 H new ATOM 0 HB3 ASP A 1 16.897 3.117 -5.990 1.00 2.62 H new ATOM 14 N SER A 2 16.333 1.222 -3.383 1.00 1.24 N ATOM 15 CA SER A 2 15.157 1.072 -2.469 1.00 1.03 C ATOM 16 C SER A 2 14.047 2.060 -2.851 1.00 0.84 C ATOM 17 O SER A 2 12.884 1.833 -2.578 1.00 0.76 O ATOM 18 CB SER A 2 15.695 1.382 -1.071 1.00 1.50 C ATOM 19 OG SER A 2 16.127 2.736 -1.023 1.00 1.95 O ATOM 0 H SER A 2 17.180 1.578 -2.940 1.00 1.24 H new ATOM 0 HA SER A 2 14.721 0.075 -2.526 1.00 1.03 H new ATOM 0 HB2 SER A 2 14.920 1.209 -0.324 1.00 1.50 H new ATOM 0 HB3 SER A 2 16.523 0.715 -0.832 1.00 1.50 H new ATOM 0 HG SER A 2 16.471 2.938 -0.128 1.00 1.95 H new ATOM 25 N LEU A 3 14.400 3.155 -3.479 1.00 0.82 N ATOM 26 CA LEU A 3 13.369 4.166 -3.882 1.00 0.75 C ATOM 27 C LEU A 3 12.364 3.533 -4.844 1.00 0.60 C ATOM 28 O LEU A 3 11.169 3.732 -4.738 1.00 0.55 O ATOM 29 CB LEU A 3 14.155 5.264 -4.598 1.00 0.85 C ATOM 30 CG LEU A 3 13.212 6.398 -5.008 1.00 1.06 C ATOM 31 CD1 LEU A 3 13.991 7.714 -5.059 1.00 1.23 C ATOM 32 CD2 LEU A 3 12.625 6.098 -6.389 1.00 1.69 C ATOM 0 H LEU A 3 15.359 3.394 -3.731 1.00 0.82 H new ATOM 0 HA LEU A 3 12.808 4.547 -3.028 1.00 0.75 H new ATOM 0 HB2 LEU A 3 14.937 5.649 -3.944 1.00 0.85 H new ATOM 0 HB3 LEU A 3 14.649 4.854 -5.479 1.00 0.85 H new ATOM 0 HG LEU A 3 12.405 6.482 -4.281 1.00 1.06 H new ATOM 0 HD11 LEU A 3 13.321 8.522 -5.351 1.00 1.23 H new ATOM 0 HD12 LEU A 3 14.410 7.927 -4.076 1.00 1.23 H new ATOM 0 HD13 LEU A 3 14.798 7.631 -5.787 1.00 1.23 H new ATOM 0 HD21 LEU A 3 11.953 6.905 -6.682 1.00 1.69 H new ATOM 0 HD22 LEU A 3 13.432 6.015 -7.117 1.00 1.69 H new ATOM 0 HD23 LEU A 3 12.071 5.160 -6.353 1.00 1.69 H new ATOM 44 N VAL A 4 12.855 2.779 -5.787 1.00 0.64 N ATOM 45 CA VAL A 4 11.953 2.120 -6.786 1.00 0.67 C ATOM 46 C VAL A 4 10.944 1.210 -6.066 1.00 0.58 C ATOM 47 O VAL A 4 9.753 1.266 -6.317 1.00 0.52 O ATOM 48 CB VAL A 4 12.899 1.296 -7.677 1.00 0.91 C ATOM 49 CG1 VAL A 4 12.100 0.427 -8.657 1.00 1.52 C ATOM 50 CG2 VAL A 4 13.806 2.245 -8.464 1.00 1.37 C ATOM 0 H VAL A 4 13.849 2.587 -5.914 1.00 0.64 H new ATOM 0 HA VAL A 4 11.369 2.836 -7.365 1.00 0.67 H new ATOM 0 HB VAL A 4 13.500 0.644 -7.042 1.00 0.91 H new ATOM 0 HG11 VAL A 4 12.788 -0.148 -9.278 1.00 1.52 H new ATOM 0 HG12 VAL A 4 11.459 -0.255 -8.099 1.00 1.52 H new ATOM 0 HG13 VAL A 4 11.485 1.065 -9.292 1.00 1.52 H new ATOM 0 HG21 VAL A 4 14.478 1.665 -9.097 1.00 1.37 H new ATOM 0 HG22 VAL A 4 13.195 2.899 -9.087 1.00 1.37 H new ATOM 0 HG23 VAL A 4 14.391 2.848 -7.770 1.00 1.37 H new ATOM 60 N LEU A 5 11.420 0.373 -5.182 1.00 0.62 N ATOM 61 CA LEU A 5 10.504 -0.551 -4.443 1.00 0.61 C ATOM 62 C LEU A 5 9.466 0.244 -3.642 1.00 0.46 C ATOM 63 O LEU A 5 8.306 -0.122 -3.580 1.00 0.41 O ATOM 64 CB LEU A 5 11.412 -1.356 -3.512 1.00 0.77 C ATOM 65 CG LEU A 5 12.297 -2.280 -4.350 1.00 1.13 C ATOM 66 CD1 LEU A 5 13.334 -2.955 -3.452 1.00 1.92 C ATOM 67 CD2 LEU A 5 11.428 -3.347 -5.019 1.00 1.49 C ATOM 0 H LEU A 5 12.407 0.288 -4.938 1.00 0.62 H new ATOM 0 HA LEU A 5 9.943 -1.197 -5.118 1.00 0.61 H new ATOM 0 HB2 LEU A 5 12.029 -0.684 -2.915 1.00 0.77 H new ATOM 0 HB3 LEU A 5 10.812 -1.941 -2.815 1.00 0.77 H new ATOM 0 HG LEU A 5 12.809 -1.695 -5.114 1.00 1.13 H new ATOM 0 HD11 LEU A 5 13.963 -3.612 -4.053 1.00 1.92 H new ATOM 0 HD12 LEU A 5 13.954 -2.195 -2.977 1.00 1.92 H new ATOM 0 HD13 LEU A 5 12.826 -3.540 -2.685 1.00 1.92 H new ATOM 0 HD21 LEU A 5 12.057 -4.006 -5.617 1.00 1.49 H new ATOM 0 HD22 LEU A 5 10.915 -3.930 -4.254 1.00 1.49 H new ATOM 0 HD23 LEU A 5 10.692 -2.866 -5.663 1.00 1.49 H new ATOM 79 N TYR A 6 9.873 1.330 -3.034 1.00 0.44 N ATOM 80 CA TYR A 6 8.912 2.159 -2.236 1.00 0.41 C ATOM 81 C TYR A 6 7.755 2.640 -3.117 1.00 0.32 C ATOM 82 O TYR A 6 6.613 2.663 -2.699 1.00 0.35 O ATOM 83 CB TYR A 6 9.729 3.363 -1.748 1.00 0.54 C ATOM 84 CG TYR A 6 10.133 3.172 -0.306 1.00 1.20 C ATOM 85 CD1 TYR A 6 10.867 2.045 0.082 1.00 1.81 C ATOM 86 CD2 TYR A 6 9.769 4.133 0.644 1.00 2.14 C ATOM 87 CE1 TYR A 6 11.237 1.880 1.423 1.00 2.57 C ATOM 88 CE2 TYR A 6 10.139 3.969 1.984 1.00 2.94 C ATOM 89 CZ TYR A 6 10.873 2.842 2.374 1.00 2.97 C ATOM 90 OH TYR A 6 11.240 2.681 3.694 1.00 3.87 O ATOM 0 H TYR A 6 10.831 1.681 -3.055 1.00 0.44 H new ATOM 0 HA TYR A 6 8.477 1.591 -1.414 1.00 0.41 H new ATOM 0 HB2 TYR A 6 10.617 3.484 -2.369 1.00 0.54 H new ATOM 0 HB3 TYR A 6 9.142 4.275 -1.850 1.00 0.54 H new ATOM 0 HD1 TYR A 6 11.148 1.304 -0.652 1.00 1.81 H new ATOM 0 HD2 TYR A 6 9.202 5.002 0.343 1.00 2.14 H new ATOM 0 HE1 TYR A 6 11.803 1.011 1.724 1.00 2.57 H new ATOM 0 HE2 TYR A 6 9.859 4.711 2.717 1.00 2.94 H new ATOM 0 HH TYR A 6 11.126 3.530 4.171 1.00 3.87 H new ATOM 100 N ASN A 7 8.050 3.040 -4.324 1.00 0.33 N ATOM 101 CA ASN A 7 6.975 3.537 -5.237 1.00 0.39 C ATOM 102 C ASN A 7 5.922 2.458 -5.500 1.00 0.35 C ATOM 103 O ASN A 7 4.743 2.741 -5.558 1.00 0.39 O ATOM 104 CB ASN A 7 7.686 3.896 -6.539 1.00 0.53 C ATOM 105 CG ASN A 7 8.444 5.212 -6.365 1.00 0.61 C ATOM 106 OD1 ASN A 7 9.443 5.265 -5.678 1.00 1.12 O ATOM 107 ND2 ASN A 7 8.010 6.282 -6.972 1.00 1.35 N ATOM 0 H ASN A 7 8.990 3.045 -4.720 1.00 0.33 H new ATOM 0 HA ASN A 7 6.450 4.386 -4.799 1.00 0.39 H new ATOM 0 HB2 ASN A 7 8.377 3.101 -6.818 1.00 0.53 H new ATOM 0 HB3 ASN A 7 6.961 3.987 -7.348 1.00 0.53 H new ATOM 0 HD21 ASN A 7 8.510 7.165 -6.870 1.00 1.35 H new ATOM 0 HD22 ASN A 7 7.170 6.236 -7.549 1.00 1.35 H new ATOM 114 N ARG A 8 6.336 1.228 -5.679 1.00 0.35 N ATOM 115 CA ARG A 8 5.344 0.142 -5.968 1.00 0.40 C ATOM 116 C ARG A 8 4.336 0.011 -4.825 1.00 0.33 C ATOM 117 O ARG A 8 3.135 0.055 -5.035 1.00 0.37 O ATOM 118 CB ARG A 8 6.181 -1.131 -6.084 1.00 0.48 C ATOM 119 CG ARG A 8 7.017 -1.074 -7.363 1.00 1.09 C ATOM 120 CD ARG A 8 7.993 -2.253 -7.392 1.00 1.30 C ATOM 121 NE ARG A 8 7.136 -3.473 -7.387 1.00 1.95 N ATOM 122 CZ ARG A 8 7.675 -4.645 -7.199 1.00 2.36 C ATOM 123 NH1 ARG A 8 8.630 -5.059 -7.986 1.00 2.85 N ATOM 124 NH2 ARG A 8 7.262 -5.402 -6.220 1.00 2.93 N ATOM 0 H ARG A 8 7.310 0.929 -5.638 1.00 0.35 H new ATOM 0 HA ARG A 8 4.769 0.345 -6.871 1.00 0.40 H new ATOM 0 HB2 ARG A 8 6.832 -1.232 -5.215 1.00 0.48 H new ATOM 0 HB3 ARG A 8 5.532 -2.006 -6.100 1.00 0.48 H new ATOM 0 HG2 ARG A 8 6.366 -1.106 -8.237 1.00 1.09 H new ATOM 0 HG3 ARG A 8 7.566 -0.133 -7.409 1.00 1.09 H new ATOM 0 HD2 ARG A 8 8.624 -2.219 -8.280 1.00 1.30 H new ATOM 0 HD3 ARG A 8 8.657 -2.235 -6.528 1.00 1.30 H new ATOM 0 HE ARG A 8 6.129 -3.391 -7.530 1.00 1.95 H new ATOM 0 HH11 ARG A 8 8.955 -4.465 -8.749 1.00 2.85 H new ATOM 0 HH12 ARG A 8 9.051 -5.976 -7.838 1.00 2.85 H new ATOM 0 HH21 ARG A 8 6.518 -5.077 -5.603 1.00 2.93 H new ATOM 0 HH22 ARG A 8 7.683 -6.319 -6.072 1.00 2.93 H new ATOM 138 N VAL A 9 4.815 -0.139 -3.618 1.00 0.29 N ATOM 139 CA VAL A 9 3.887 -0.267 -2.456 1.00 0.32 C ATOM 140 C VAL A 9 3.190 1.078 -2.197 1.00 0.29 C ATOM 141 O VAL A 9 2.012 1.135 -1.899 1.00 0.32 O ATOM 142 CB VAL A 9 4.776 -0.677 -1.265 1.00 0.41 C ATOM 143 CG1 VAL A 9 5.499 -1.993 -1.585 1.00 0.79 C ATOM 144 CG2 VAL A 9 5.812 0.415 -0.959 1.00 1.07 C ATOM 0 H VAL A 9 5.808 -0.178 -3.387 1.00 0.29 H new ATOM 0 HA VAL A 9 3.100 -1.001 -2.628 1.00 0.32 H new ATOM 0 HB VAL A 9 4.140 -0.811 -0.390 1.00 0.41 H new ATOM 0 HG11 VAL A 9 6.126 -2.278 -0.740 1.00 0.79 H new ATOM 0 HG12 VAL A 9 4.764 -2.776 -1.772 1.00 0.79 H new ATOM 0 HG13 VAL A 9 6.121 -1.860 -2.470 1.00 0.79 H new ATOM 0 HG21 VAL A 9 6.429 0.105 -0.115 1.00 1.07 H new ATOM 0 HG22 VAL A 9 6.445 0.571 -1.833 1.00 1.07 H new ATOM 0 HG23 VAL A 9 5.299 1.344 -0.711 1.00 1.07 H new ATOM 154 N ALA A 10 3.922 2.154 -2.317 1.00 0.28 N ATOM 155 CA ALA A 10 3.338 3.516 -2.091 1.00 0.34 C ATOM 156 C ALA A 10 2.189 3.802 -3.064 1.00 0.33 C ATOM 157 O ALA A 10 1.168 4.348 -2.690 1.00 0.36 O ATOM 158 CB ALA A 10 4.491 4.488 -2.343 1.00 0.42 C ATOM 0 H ALA A 10 4.911 2.150 -2.565 1.00 0.28 H new ATOM 0 HA ALA A 10 2.922 3.607 -1.088 1.00 0.34 H new ATOM 0 HB1 ALA A 10 4.143 5.511 -2.197 1.00 0.42 H new ATOM 0 HB2 ALA A 10 5.303 4.278 -1.647 1.00 0.42 H new ATOM 0 HB3 ALA A 10 4.850 4.369 -3.365 1.00 0.42 H new ATOM 164 N VAL A 11 2.363 3.464 -4.318 1.00 0.35 N ATOM 165 CA VAL A 11 1.297 3.744 -5.331 1.00 0.42 C ATOM 166 C VAL A 11 -0.007 3.024 -4.950 1.00 0.41 C ATOM 167 O VAL A 11 -1.063 3.633 -4.924 1.00 0.41 O ATOM 168 CB VAL A 11 1.879 3.242 -6.665 1.00 0.52 C ATOM 169 CG1 VAL A 11 0.806 3.235 -7.761 1.00 0.93 C ATOM 170 CG2 VAL A 11 3.023 4.172 -7.088 1.00 0.95 C ATOM 0 H VAL A 11 3.197 3.006 -4.685 1.00 0.35 H new ATOM 0 HA VAL A 11 1.036 4.801 -5.393 1.00 0.42 H new ATOM 0 HB VAL A 11 2.243 2.224 -6.529 1.00 0.52 H new ATOM 0 HG11 VAL A 11 1.241 2.877 -8.694 1.00 0.93 H new ATOM 0 HG12 VAL A 11 -0.011 2.577 -7.466 1.00 0.93 H new ATOM 0 HG13 VAL A 11 0.425 4.246 -7.903 1.00 0.93 H new ATOM 0 HG21 VAL A 11 3.443 3.826 -8.032 1.00 0.95 H new ATOM 0 HG22 VAL A 11 2.641 5.186 -7.211 1.00 0.95 H new ATOM 0 HG23 VAL A 11 3.799 4.166 -6.322 1.00 0.95 H new ATOM 180 N GLN A 12 0.047 1.746 -4.639 1.00 0.41 N ATOM 181 CA GLN A 12 -1.213 1.028 -4.246 1.00 0.43 C ATOM 182 C GLN A 12 -1.815 1.695 -3.004 1.00 0.39 C ATOM 183 O GLN A 12 -2.993 1.988 -2.962 1.00 0.41 O ATOM 184 CB GLN A 12 -0.780 -0.408 -3.927 1.00 0.49 C ATOM 185 CG GLN A 12 -1.997 -1.244 -3.508 1.00 0.95 C ATOM 186 CD GLN A 12 -3.004 -1.321 -4.659 1.00 1.11 C ATOM 187 OE1 GLN A 12 -2.639 -1.587 -5.786 1.00 1.61 O ATOM 188 NE2 GLN A 12 -4.269 -1.107 -4.416 1.00 1.84 N ATOM 0 H GLN A 12 0.894 1.177 -4.640 1.00 0.41 H new ATOM 0 HA GLN A 12 -1.969 1.052 -5.031 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -0.305 -0.855 -4.800 1.00 0.49 H new ATOM 0 HB3 GLN A 12 -0.039 -0.404 -3.128 1.00 0.49 H new ATOM 0 HG2 GLN A 12 -1.679 -2.247 -3.225 1.00 0.95 H new ATOM 0 HG3 GLN A 12 -2.468 -0.800 -2.631 1.00 0.95 H new ATOM 0 HE21 GLN A 12 -4.576 -0.884 -3.469 1.00 1.84 H new ATOM 0 HE22 GLN A 12 -4.950 -1.163 -5.173 1.00 1.84 H new ATOM 197 N GLY A 13 -1.002 1.899 -1.987 1.00 0.36 N ATOM 198 CA GLY A 13 -1.463 2.519 -0.691 1.00 0.36 C ATOM 199 C GLY A 13 -2.473 3.650 -0.959 1.00 0.34 C ATOM 200 O GLY A 13 -3.533 3.716 -0.368 1.00 0.34 O ATOM 0 H GLY A 13 -0.012 1.655 -2.001 1.00 0.36 H new ATOM 0 HA2 GLY A 13 -1.921 1.757 -0.060 1.00 0.36 H new ATOM 0 HA3 GLY A 13 -0.606 2.912 -0.145 1.00 0.36 H new ATOM 204 N ASP A 14 -2.124 4.539 -1.852 1.00 0.35 N ATOM 205 CA ASP A 14 -3.021 5.686 -2.190 1.00 0.36 C ATOM 206 C ASP A 14 -4.320 5.195 -2.830 1.00 0.33 C ATOM 207 O ASP A 14 -5.378 5.748 -2.596 1.00 0.34 O ATOM 208 CB ASP A 14 -2.225 6.538 -3.184 1.00 0.42 C ATOM 209 CG ASP A 14 -1.057 7.220 -2.464 1.00 0.48 C ATOM 210 OD1 ASP A 14 -1.158 7.428 -1.264 1.00 1.12 O ATOM 211 OD2 ASP A 14 -0.080 7.527 -3.127 1.00 1.00 O ATOM 0 H ASP A 14 -1.245 4.519 -2.368 1.00 0.35 H new ATOM 0 HA ASP A 14 -3.306 6.249 -1.301 1.00 0.36 H new ATOM 0 HB2 ASP A 14 -1.850 5.913 -3.994 1.00 0.42 H new ATOM 0 HB3 ASP A 14 -2.874 7.288 -3.635 1.00 0.42 H new ATOM 216 N VAL A 15 -4.249 4.175 -3.651 1.00 0.34 N ATOM 217 CA VAL A 15 -5.488 3.669 -4.321 1.00 0.35 C ATOM 218 C VAL A 15 -6.506 3.219 -3.262 1.00 0.33 C ATOM 219 O VAL A 15 -7.689 3.475 -3.391 1.00 0.32 O ATOM 220 CB VAL A 15 -5.029 2.491 -5.195 1.00 0.40 C ATOM 221 CG1 VAL A 15 -6.244 1.842 -5.870 1.00 0.45 C ATOM 222 CG2 VAL A 15 -4.050 2.997 -6.270 1.00 0.46 C ATOM 0 H VAL A 15 -3.392 3.674 -3.885 1.00 0.34 H new ATOM 0 HA VAL A 15 -5.979 4.433 -4.923 1.00 0.35 H new ATOM 0 HB VAL A 15 -4.529 1.752 -4.569 1.00 0.40 H new ATOM 0 HG11 VAL A 15 -5.914 1.007 -6.489 1.00 0.45 H new ATOM 0 HG12 VAL A 15 -6.933 1.478 -5.107 1.00 0.45 H new ATOM 0 HG13 VAL A 15 -6.750 2.578 -6.494 1.00 0.45 H new ATOM 0 HG21 VAL A 15 -3.725 2.161 -6.889 1.00 0.46 H new ATOM 0 HG22 VAL A 15 -4.547 3.739 -6.895 1.00 0.46 H new ATOM 0 HG23 VAL A 15 -3.183 3.450 -5.789 1.00 0.46 H new ATOM 232 N VAL A 16 -6.060 2.575 -2.207 1.00 0.34 N ATOM 233 CA VAL A 16 -7.018 2.144 -1.135 1.00 0.35 C ATOM 234 C VAL A 16 -7.714 3.390 -0.561 1.00 0.33 C ATOM 235 O VAL A 16 -8.926 3.458 -0.475 1.00 0.33 O ATOM 236 CB VAL A 16 -6.144 1.469 -0.068 1.00 0.41 C ATOM 237 CG1 VAL A 16 -6.993 1.095 1.153 1.00 0.70 C ATOM 238 CG2 VAL A 16 -5.513 0.203 -0.651 1.00 0.60 C ATOM 0 H VAL A 16 -5.083 2.331 -2.042 1.00 0.34 H new ATOM 0 HA VAL A 16 -7.793 1.469 -1.498 1.00 0.35 H new ATOM 0 HB VAL A 16 -5.363 2.164 0.240 1.00 0.41 H new ATOM 0 HG11 VAL A 16 -6.362 0.617 1.902 1.00 0.70 H new ATOM 0 HG12 VAL A 16 -7.440 1.995 1.575 1.00 0.70 H new ATOM 0 HG13 VAL A 16 -7.782 0.406 0.850 1.00 0.70 H new ATOM 0 HG21 VAL A 16 -4.893 -0.276 0.106 1.00 0.60 H new ATOM 0 HG22 VAL A 16 -6.299 -0.484 -0.964 1.00 0.60 H new ATOM 0 HG23 VAL A 16 -4.897 0.466 -1.511 1.00 0.60 H new ATOM 248 N ARG A 17 -6.940 4.381 -0.194 1.00 0.34 N ATOM 249 CA ARG A 17 -7.527 5.643 0.353 1.00 0.36 C ATOM 250 C ARG A 17 -8.402 6.313 -0.713 1.00 0.32 C ATOM 251 O ARG A 17 -9.452 6.854 -0.426 1.00 0.33 O ATOM 252 CB ARG A 17 -6.324 6.533 0.683 1.00 0.41 C ATOM 253 CG ARG A 17 -6.792 7.795 1.415 1.00 1.01 C ATOM 254 CD ARG A 17 -7.271 7.423 2.821 1.00 1.36 C ATOM 255 NE ARG A 17 -7.685 8.713 3.444 1.00 1.99 N ATOM 256 CZ ARG A 17 -6.829 9.399 4.154 1.00 2.51 C ATOM 257 NH1 ARG A 17 -6.671 9.136 5.424 1.00 3.15 N ATOM 258 NH2 ARG A 17 -6.129 10.350 3.595 1.00 2.93 N ATOM 0 H ARG A 17 -5.922 4.370 -0.250 1.00 0.34 H new ATOM 0 HA ARG A 17 -8.154 5.463 1.226 1.00 0.36 H new ATOM 0 HB2 ARG A 17 -5.615 5.985 1.303 1.00 0.41 H new ATOM 0 HB3 ARG A 17 -5.801 6.807 -0.233 1.00 0.41 H new ATOM 0 HG2 ARG A 17 -5.977 8.516 1.476 1.00 1.01 H new ATOM 0 HG3 ARG A 17 -7.599 8.272 0.859 1.00 1.01 H new ATOM 0 HD2 ARG A 17 -8.103 6.720 2.781 1.00 1.36 H new ATOM 0 HD3 ARG A 17 -6.477 6.945 3.395 1.00 1.36 H new ATOM 0 HE ARG A 17 -8.636 9.060 3.316 1.00 1.99 H new ATOM 0 HH11 ARG A 17 -7.216 8.394 5.863 1.00 3.15 H new ATOM 0 HH12 ARG A 17 -6.002 9.673 5.977 1.00 3.15 H new ATOM 0 HH21 ARG A 17 -6.251 10.557 2.604 1.00 2.93 H new ATOM 0 HH22 ARG A 17 -5.461 10.885 4.150 1.00 2.93 H new ATOM 272 N GLU A 18 -7.949 6.291 -1.941 1.00 0.32 N ATOM 273 CA GLU A 18 -8.712 6.940 -3.056 1.00 0.33 C ATOM 274 C GLU A 18 -10.102 6.324 -3.211 1.00 0.30 C ATOM 275 O GLU A 18 -11.076 7.023 -3.418 1.00 0.35 O ATOM 276 CB GLU A 18 -7.885 6.660 -4.308 1.00 0.39 C ATOM 277 CG GLU A 18 -8.390 7.530 -5.459 1.00 1.06 C ATOM 278 CD GLU A 18 -8.091 8.999 -5.155 1.00 1.56 C ATOM 279 OE1 GLU A 18 -7.057 9.263 -4.563 1.00 2.23 O ATOM 280 OE2 GLU A 18 -8.903 9.835 -5.516 1.00 2.12 O ATOM 0 H GLU A 18 -7.075 5.847 -2.223 1.00 0.32 H new ATOM 0 HA GLU A 18 -8.859 8.004 -2.870 1.00 0.33 H new ATOM 0 HB2 GLU A 18 -6.833 6.868 -4.115 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -7.957 5.606 -4.576 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -7.908 7.235 -6.391 1.00 1.06 H new ATOM 0 HG3 GLU A 18 -9.462 7.386 -5.595 1.00 1.06 H new ATOM 287 N LEU A 19 -10.199 5.024 -3.126 1.00 0.28 N ATOM 288 CA LEU A 19 -11.534 4.359 -3.281 1.00 0.32 C ATOM 289 C LEU A 19 -12.498 4.866 -2.204 1.00 0.36 C ATOM 290 O LEU A 19 -13.636 5.202 -2.470 1.00 0.42 O ATOM 291 CB LEU A 19 -11.263 2.870 -3.098 1.00 0.34 C ATOM 292 CG LEU A 19 -10.475 2.343 -4.300 1.00 0.43 C ATOM 293 CD1 LEU A 19 -10.037 0.896 -4.040 1.00 1.02 C ATOM 294 CD2 LEU A 19 -11.356 2.400 -5.551 1.00 0.69 C ATOM 0 H LEU A 19 -9.416 4.392 -2.957 1.00 0.28 H new ATOM 0 HA LEU A 19 -11.992 4.570 -4.248 1.00 0.32 H new ATOM 0 HB2 LEU A 19 -10.701 2.702 -2.179 1.00 0.34 H new ATOM 0 HB3 LEU A 19 -12.203 2.328 -3.000 1.00 0.34 H new ATOM 0 HG LEU A 19 -9.590 2.961 -4.451 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -9.477 0.526 -4.898 1.00 1.02 H new ATOM 0 HD12 LEU A 19 -9.406 0.861 -3.152 1.00 1.02 H new ATOM 0 HD13 LEU A 19 -10.917 0.272 -3.885 1.00 1.02 H new ATOM 0 HD21 LEU A 19 -10.796 2.025 -6.408 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -12.243 1.785 -5.400 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -11.657 3.431 -5.737 1.00 0.69 H new ATOM 306 N LYS A 20 -12.027 4.942 -0.995 1.00 0.39 N ATOM 307 CA LYS A 20 -12.866 5.452 0.120 1.00 0.51 C ATOM 308 C LYS A 20 -13.079 6.943 -0.080 1.00 0.57 C ATOM 309 O LYS A 20 -14.148 7.472 0.161 1.00 0.67 O ATOM 310 CB LYS A 20 -12.075 5.140 1.388 1.00 0.59 C ATOM 311 CG LYS A 20 -12.088 3.624 1.596 1.00 0.84 C ATOM 312 CD LYS A 20 -10.800 3.177 2.284 1.00 1.09 C ATOM 313 CE LYS A 20 -10.992 3.217 3.802 1.00 1.44 C ATOM 314 NZ LYS A 20 -9.614 3.290 4.363 1.00 2.08 N ATOM 0 H LYS A 20 -11.082 4.668 -0.728 1.00 0.39 H new ATOM 0 HA LYS A 20 -13.855 4.997 0.174 1.00 0.51 H new ATOM 0 HB2 LYS A 20 -11.051 5.503 1.297 1.00 0.59 H new ATOM 0 HB3 LYS A 20 -12.517 5.646 2.246 1.00 0.59 H new ATOM 0 HG2 LYS A 20 -12.950 3.339 2.200 1.00 0.84 H new ATOM 0 HG3 LYS A 20 -12.191 3.118 0.636 1.00 0.84 H new ATOM 0 HD2 LYS A 20 -10.537 2.168 1.966 1.00 1.09 H new ATOM 0 HD3 LYS A 20 -9.975 3.828 1.994 1.00 1.09 H new ATOM 0 HE2 LYS A 20 -11.587 4.080 4.102 1.00 1.44 H new ATOM 0 HE3 LYS A 20 -11.516 2.330 4.157 1.00 1.44 H new ATOM 0 HZ1 LYS A 20 -9.663 3.321 5.401 1.00 2.08 H new ATOM 0 HZ2 LYS A 20 -9.074 2.452 4.067 1.00 2.08 H new ATOM 0 HZ3 LYS A 20 -9.142 4.148 4.013 1.00 2.08 H new ATOM 328 N ALA A 21 -12.063 7.620 -0.553 1.00 0.55 N ATOM 329 CA ALA A 21 -12.189 9.081 -0.815 1.00 0.67 C ATOM 330 C ALA A 21 -13.300 9.301 -1.842 1.00 0.69 C ATOM 331 O ALA A 21 -14.005 10.292 -1.802 1.00 0.81 O ATOM 332 CB ALA A 21 -10.835 9.520 -1.378 1.00 0.67 C ATOM 0 H ALA A 21 -11.150 7.220 -0.769 1.00 0.55 H new ATOM 0 HA ALA A 21 -12.440 9.651 0.080 1.00 0.67 H new ATOM 0 HB1 ALA A 21 -10.859 10.588 -1.593 1.00 0.67 H new ATOM 0 HB2 ALA A 21 -10.053 9.315 -0.647 1.00 0.67 H new ATOM 0 HB3 ALA A 21 -10.627 8.970 -2.296 1.00 0.67 H new ATOM 338 N LYS A 22 -13.472 8.366 -2.753 1.00 0.62 N ATOM 339 CA LYS A 22 -14.561 8.517 -3.770 1.00 0.71 C ATOM 340 C LYS A 22 -15.845 7.799 -3.302 1.00 0.74 C ATOM 341 O LYS A 22 -16.699 7.472 -4.099 1.00 0.81 O ATOM 342 CB LYS A 22 -14.018 7.939 -5.092 1.00 0.73 C ATOM 343 CG LYS A 22 -13.889 6.416 -5.030 1.00 1.07 C ATOM 344 CD LYS A 22 -13.579 5.886 -6.433 1.00 1.07 C ATOM 345 CE LYS A 22 -13.935 4.399 -6.521 1.00 1.91 C ATOM 346 NZ LYS A 22 -13.519 3.988 -7.892 1.00 2.11 N ATOM 0 H LYS A 22 -12.912 7.517 -2.834 1.00 0.62 H new ATOM 0 HA LYS A 22 -14.836 9.563 -3.909 1.00 0.71 H new ATOM 0 HB2 LYS A 22 -14.682 8.215 -5.911 1.00 0.73 H new ATOM 0 HB3 LYS A 22 -13.045 8.379 -5.309 1.00 0.73 H new ATOM 0 HG2 LYS A 22 -13.097 6.133 -4.337 1.00 1.07 H new ATOM 0 HG3 LYS A 22 -14.813 5.975 -4.656 1.00 1.07 H new ATOM 0 HD2 LYS A 22 -14.144 6.448 -7.176 1.00 1.07 H new ATOM 0 HD3 LYS A 22 -12.523 6.030 -6.660 1.00 1.07 H new ATOM 0 HE2 LYS A 22 -13.412 3.821 -5.759 1.00 1.91 H new ATOM 0 HE3 LYS A 22 -15.002 4.238 -6.366 1.00 1.91 H new ATOM 0 HZ1 LYS A 22 -13.730 2.979 -8.031 1.00 2.11 H new ATOM 0 HZ2 LYS A 22 -14.038 4.551 -8.596 1.00 2.11 H new ATOM 0 HZ3 LYS A 22 -12.498 4.147 -8.007 1.00 2.11 H new ATOM 360 N LYS A 23 -15.976 7.555 -2.009 1.00 0.72 N ATOM 361 CA LYS A 23 -17.200 6.871 -1.449 1.00 0.79 C ATOM 362 C LYS A 23 -17.395 5.471 -2.042 1.00 0.77 C ATOM 363 O LYS A 23 -18.480 4.923 -2.006 1.00 0.85 O ATOM 364 CB LYS A 23 -18.389 7.760 -1.809 1.00 0.91 C ATOM 365 CG LYS A 23 -18.237 9.123 -1.129 1.00 0.97 C ATOM 366 CD LYS A 23 -19.473 9.982 -1.411 1.00 1.26 C ATOM 367 CE LYS A 23 -19.429 10.501 -2.850 1.00 1.53 C ATOM 368 NZ LYS A 23 -20.377 11.651 -2.871 1.00 2.28 N ATOM 0 H LYS A 23 -15.277 7.805 -1.310 1.00 0.72 H new ATOM 0 HA LYS A 23 -17.097 6.739 -0.372 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -18.447 7.886 -2.890 1.00 0.91 H new ATOM 0 HB3 LYS A 23 -19.319 7.287 -1.493 1.00 0.91 H new ATOM 0 HG2 LYS A 23 -18.111 8.992 -0.054 1.00 0.97 H new ATOM 0 HG3 LYS A 23 -17.342 9.625 -1.496 1.00 0.97 H new ATOM 0 HD2 LYS A 23 -20.378 9.395 -1.254 1.00 1.26 H new ATOM 0 HD3 LYS A 23 -19.511 10.819 -0.714 1.00 1.26 H new ATOM 0 HE2 LYS A 23 -18.422 10.814 -3.127 1.00 1.53 H new ATOM 0 HE3 LYS A 23 -19.729 9.729 -3.558 1.00 1.53 H new ATOM 0 HZ1 LYS A 23 -20.403 12.062 -3.826 1.00 2.28 H new ATOM 0 HZ2 LYS A 23 -21.328 11.322 -2.610 1.00 2.28 H new ATOM 0 HZ3 LYS A 23 -20.062 12.373 -2.192 1.00 2.28 H new ATOM 382 N ALA A 24 -16.360 4.893 -2.581 1.00 0.68 N ATOM 383 CA ALA A 24 -16.481 3.522 -3.179 1.00 0.70 C ATOM 384 C ALA A 24 -16.976 2.511 -2.124 1.00 0.71 C ATOM 385 O ALA A 24 -16.926 2.787 -0.942 1.00 0.71 O ATOM 386 CB ALA A 24 -15.068 3.159 -3.639 1.00 0.62 C ATOM 0 H ALA A 24 -15.429 5.307 -2.637 1.00 0.68 H new ATOM 0 HA ALA A 24 -17.198 3.500 -3.999 1.00 0.70 H new ATOM 0 HB1 ALA A 24 -15.076 2.166 -4.089 1.00 0.62 H new ATOM 0 HB2 ALA A 24 -14.726 3.888 -4.374 1.00 0.62 H new ATOM 0 HB3 ALA A 24 -14.394 3.164 -2.782 1.00 0.62 H new ATOM 392 N PRO A 25 -17.451 1.369 -2.585 1.00 0.77 N ATOM 393 CA PRO A 25 -17.964 0.331 -1.653 1.00 0.82 C ATOM 394 C PRO A 25 -16.813 -0.421 -0.976 1.00 0.71 C ATOM 395 O PRO A 25 -15.670 -0.328 -1.381 1.00 0.60 O ATOM 396 CB PRO A 25 -18.758 -0.605 -2.557 1.00 0.93 C ATOM 397 CG PRO A 25 -18.163 -0.439 -3.920 1.00 0.91 C ATOM 398 CD PRO A 25 -17.557 0.940 -3.990 1.00 0.84 C ATOM 0 HA PRO A 25 -18.561 0.753 -0.845 1.00 0.82 H new ATOM 0 HB2 PRO A 25 -18.681 -1.638 -2.218 1.00 0.93 H new ATOM 0 HB3 PRO A 25 -19.817 -0.347 -2.556 1.00 0.93 H new ATOM 0 HG2 PRO A 25 -17.404 -1.200 -4.101 1.00 0.91 H new ATOM 0 HG3 PRO A 25 -18.927 -0.561 -4.688 1.00 0.91 H new ATOM 0 HD2 PRO A 25 -16.580 0.920 -4.473 1.00 0.84 H new ATOM 0 HD3 PRO A 25 -18.184 1.620 -4.566 1.00 0.84 H new ATOM 406 N LYS A 26 -17.119 -1.164 0.057 1.00 0.76 N ATOM 407 CA LYS A 26 -16.064 -1.934 0.783 1.00 0.68 C ATOM 408 C LYS A 26 -15.335 -2.902 -0.156 1.00 0.60 C ATOM 409 O LYS A 26 -14.187 -3.237 0.068 1.00 0.52 O ATOM 410 CB LYS A 26 -16.796 -2.707 1.881 1.00 0.82 C ATOM 411 CG LYS A 26 -17.296 -1.734 2.952 1.00 0.93 C ATOM 412 CD LYS A 26 -18.015 -2.516 4.053 1.00 1.22 C ATOM 413 CE LYS A 26 -18.518 -1.549 5.127 1.00 1.61 C ATOM 414 NZ LYS A 26 -18.764 -2.400 6.325 1.00 2.00 N ATOM 0 H LYS A 26 -18.062 -1.271 0.431 1.00 0.76 H new ATOM 0 HA LYS A 26 -15.304 -1.268 1.191 1.00 0.68 H new ATOM 0 HB2 LYS A 26 -17.635 -3.256 1.455 1.00 0.82 H new ATOM 0 HB3 LYS A 26 -16.128 -3.443 2.328 1.00 0.82 H new ATOM 0 HG2 LYS A 26 -16.459 -1.178 3.373 1.00 0.93 H new ATOM 0 HG3 LYS A 26 -17.973 -1.004 2.508 1.00 0.93 H new ATOM 0 HD2 LYS A 26 -18.851 -3.073 3.630 1.00 1.22 H new ATOM 0 HD3 LYS A 26 -17.338 -3.246 4.496 1.00 1.22 H new ATOM 0 HE2 LYS A 26 -17.781 -0.774 5.338 1.00 1.61 H new ATOM 0 HE3 LYS A 26 -19.429 -1.043 4.808 1.00 1.61 H new ATOM 0 HZ1 LYS A 26 -19.112 -1.808 7.106 1.00 2.00 H new ATOM 0 HZ2 LYS A 26 -19.475 -3.124 6.097 1.00 2.00 H new ATOM 0 HZ3 LYS A 26 -17.877 -2.863 6.610 1.00 2.00 H new ATOM 428 N GLU A 27 -15.990 -3.372 -1.194 1.00 0.66 N ATOM 429 CA GLU A 27 -15.321 -4.339 -2.128 1.00 0.65 C ATOM 430 C GLU A 27 -14.044 -3.725 -2.708 1.00 0.56 C ATOM 431 O GLU A 27 -13.030 -4.387 -2.826 1.00 0.55 O ATOM 432 CB GLU A 27 -16.337 -4.604 -3.239 1.00 0.78 C ATOM 433 CG GLU A 27 -17.499 -5.424 -2.678 1.00 1.25 C ATOM 434 CD GLU A 27 -18.628 -5.484 -3.708 1.00 1.61 C ATOM 435 OE1 GLU A 27 -19.466 -4.597 -3.692 1.00 2.22 O ATOM 436 OE2 GLU A 27 -18.636 -6.417 -4.494 1.00 2.08 O ATOM 0 H GLU A 27 -16.951 -3.130 -1.434 1.00 0.66 H new ATOM 0 HA GLU A 27 -15.030 -5.258 -1.618 1.00 0.65 H new ATOM 0 HB2 GLU A 27 -16.705 -3.661 -3.643 1.00 0.78 H new ATOM 0 HB3 GLU A 27 -15.862 -5.140 -4.061 1.00 0.78 H new ATOM 0 HG2 GLU A 27 -17.162 -6.431 -2.434 1.00 1.25 H new ATOM 0 HG3 GLU A 27 -17.861 -4.976 -1.753 1.00 1.25 H new ATOM 443 N ASP A 28 -14.080 -2.462 -3.043 1.00 0.53 N ATOM 444 CA ASP A 28 -12.858 -1.796 -3.587 1.00 0.49 C ATOM 445 C ASP A 28 -11.841 -1.607 -2.469 1.00 0.39 C ATOM 446 O ASP A 28 -10.649 -1.769 -2.655 1.00 0.36 O ATOM 447 CB ASP A 28 -13.330 -0.431 -4.089 1.00 0.52 C ATOM 448 CG ASP A 28 -13.906 -0.572 -5.498 1.00 0.68 C ATOM 449 OD1 ASP A 28 -13.202 -1.076 -6.357 1.00 1.46 O ATOM 450 OD2 ASP A 28 -15.043 -0.174 -5.694 1.00 1.05 O ATOM 0 H ASP A 28 -14.902 -1.863 -2.964 1.00 0.53 H new ATOM 0 HA ASP A 28 -12.387 -2.382 -4.377 1.00 0.49 H new ATOM 0 HB2 ASP A 28 -14.085 -0.026 -3.416 1.00 0.52 H new ATOM 0 HB3 ASP A 28 -12.498 0.273 -4.094 1.00 0.52 H new ATOM 455 N VAL A 29 -12.318 -1.248 -1.312 1.00 0.37 N ATOM 456 CA VAL A 29 -11.407 -1.016 -0.153 1.00 0.32 C ATOM 457 C VAL A 29 -10.755 -2.330 0.286 1.00 0.29 C ATOM 458 O VAL A 29 -9.549 -2.424 0.397 1.00 0.27 O ATOM 459 CB VAL A 29 -12.314 -0.468 0.958 1.00 0.38 C ATOM 460 CG1 VAL A 29 -11.479 -0.151 2.200 1.00 0.57 C ATOM 461 CG2 VAL A 29 -13.008 0.808 0.468 1.00 0.65 C ATOM 0 H VAL A 29 -13.308 -1.103 -1.115 1.00 0.37 H new ATOM 0 HA VAL A 29 -10.596 -0.329 -0.397 1.00 0.32 H new ATOM 0 HB VAL A 29 -13.064 -1.217 1.212 1.00 0.38 H new ATOM 0 HG11 VAL A 29 -12.128 0.238 2.985 1.00 0.57 H new ATOM 0 HG12 VAL A 29 -10.989 -1.059 2.551 1.00 0.57 H new ATOM 0 HG13 VAL A 29 -10.725 0.595 1.950 1.00 0.57 H new ATOM 0 HG21 VAL A 29 -13.652 1.198 1.256 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -12.257 1.555 0.211 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -13.609 0.580 -0.412 1.00 0.65 H new ATOM 471 N ASP A 30 -11.547 -3.338 0.545 1.00 0.34 N ATOM 472 CA ASP A 30 -10.980 -4.648 0.993 1.00 0.37 C ATOM 473 C ASP A 30 -10.028 -5.229 -0.056 1.00 0.34 C ATOM 474 O ASP A 30 -8.935 -5.654 0.259 1.00 0.34 O ATOM 475 CB ASP A 30 -12.191 -5.566 1.175 1.00 0.45 C ATOM 476 CG ASP A 30 -13.006 -5.113 2.391 1.00 0.51 C ATOM 477 OD1 ASP A 30 -12.428 -4.518 3.288 1.00 1.02 O ATOM 478 OD2 ASP A 30 -14.198 -5.371 2.407 1.00 1.33 O ATOM 0 H ASP A 30 -12.564 -3.312 0.466 1.00 0.34 H new ATOM 0 HA ASP A 30 -10.400 -4.538 1.909 1.00 0.37 H new ATOM 0 HB2 ASP A 30 -12.813 -5.545 0.280 1.00 0.45 H new ATOM 0 HB3 ASP A 30 -11.861 -6.596 1.310 1.00 0.45 H new ATOM 483 N ALA A 31 -10.436 -5.258 -1.298 1.00 0.36 N ATOM 484 CA ALA A 31 -9.552 -5.828 -2.362 1.00 0.38 C ATOM 485 C ALA A 31 -8.241 -5.050 -2.442 1.00 0.33 C ATOM 486 O ALA A 31 -7.169 -5.626 -2.475 1.00 0.36 O ATOM 487 CB ALA A 31 -10.344 -5.690 -3.666 1.00 0.46 C ATOM 0 H ALA A 31 -11.340 -4.913 -1.622 1.00 0.36 H new ATOM 0 HA ALA A 31 -9.288 -6.866 -2.158 1.00 0.38 H new ATOM 0 HB1 ALA A 31 -9.756 -6.089 -4.493 1.00 0.46 H new ATOM 0 HB2 ALA A 31 -11.279 -6.245 -3.585 1.00 0.46 H new ATOM 0 HB3 ALA A 31 -10.562 -4.638 -3.850 1.00 0.46 H new ATOM 493 N ALA A 32 -8.320 -3.748 -2.477 1.00 0.32 N ATOM 494 CA ALA A 32 -7.077 -2.924 -2.562 1.00 0.34 C ATOM 495 C ALA A 32 -6.250 -3.066 -1.283 1.00 0.31 C ATOM 496 O ALA A 32 -5.037 -3.154 -1.336 1.00 0.36 O ATOM 497 CB ALA A 32 -7.558 -1.483 -2.741 1.00 0.39 C ATOM 0 H ALA A 32 -9.191 -3.217 -2.450 1.00 0.32 H new ATOM 0 HA ALA A 32 -6.435 -3.239 -3.384 1.00 0.34 H new ATOM 0 HB1 ALA A 32 -6.697 -0.818 -2.811 1.00 0.39 H new ATOM 0 HB2 ALA A 32 -8.150 -1.408 -3.653 1.00 0.39 H new ATOM 0 HB3 ALA A 32 -8.170 -1.195 -1.886 1.00 0.39 H new ATOM 503 N VAL A 33 -6.888 -3.099 -0.136 1.00 0.26 N ATOM 504 CA VAL A 33 -6.114 -3.247 1.131 1.00 0.29 C ATOM 505 C VAL A 33 -5.475 -4.642 1.158 1.00 0.31 C ATOM 506 O VAL A 33 -4.326 -4.784 1.526 1.00 0.35 O ATOM 507 CB VAL A 33 -7.128 -2.967 2.276 1.00 0.31 C ATOM 508 CG1 VAL A 33 -7.759 -4.242 2.868 1.00 0.55 C ATOM 509 CG2 VAL A 33 -6.413 -2.205 3.394 1.00 0.57 C ATOM 0 H VAL A 33 -7.900 -3.030 -0.026 1.00 0.26 H new ATOM 0 HA VAL A 33 -5.281 -2.552 1.236 1.00 0.29 H new ATOM 0 HB VAL A 33 -7.941 -2.384 1.843 1.00 0.31 H new ATOM 0 HG11 VAL A 33 -8.455 -3.969 3.661 1.00 0.55 H new ATOM 0 HG12 VAL A 33 -8.293 -4.781 2.085 1.00 0.55 H new ATOM 0 HG13 VAL A 33 -6.975 -4.880 3.277 1.00 0.55 H new ATOM 0 HG21 VAL A 33 -7.115 -2.003 4.203 1.00 0.57 H new ATOM 0 HG22 VAL A 33 -5.586 -2.806 3.773 1.00 0.57 H new ATOM 0 HG23 VAL A 33 -6.028 -1.263 3.004 1.00 0.57 H new ATOM 519 N LYS A 34 -6.182 -5.670 0.716 1.00 0.30 N ATOM 520 CA LYS A 34 -5.546 -7.026 0.674 1.00 0.34 C ATOM 521 C LYS A 34 -4.341 -6.964 -0.265 1.00 0.35 C ATOM 522 O LYS A 34 -3.290 -7.511 0.012 1.00 0.38 O ATOM 523 CB LYS A 34 -6.607 -7.997 0.140 1.00 0.35 C ATOM 524 CG LYS A 34 -7.684 -8.244 1.204 1.00 1.04 C ATOM 525 CD LYS A 34 -8.732 -9.215 0.649 1.00 1.51 C ATOM 526 CE LYS A 34 -9.813 -9.470 1.704 1.00 2.23 C ATOM 527 NZ LYS A 34 -10.785 -10.390 1.047 1.00 2.82 N ATOM 0 H LYS A 34 -7.148 -5.625 0.391 1.00 0.30 H new ATOM 0 HA LYS A 34 -5.202 -7.354 1.655 1.00 0.34 H new ATOM 0 HB2 LYS A 34 -7.063 -7.588 -0.762 1.00 0.35 H new ATOM 0 HB3 LYS A 34 -6.139 -8.941 -0.140 1.00 0.35 H new ATOM 0 HG2 LYS A 34 -7.232 -8.656 2.106 1.00 1.04 H new ATOM 0 HG3 LYS A 34 -8.156 -7.303 1.485 1.00 1.04 H new ATOM 0 HD2 LYS A 34 -9.182 -8.802 -0.254 1.00 1.51 H new ATOM 0 HD3 LYS A 34 -8.257 -10.155 0.367 1.00 1.51 H new ATOM 0 HE2 LYS A 34 -9.389 -9.919 2.602 1.00 2.23 H new ATOM 0 HE3 LYS A 34 -10.294 -8.540 2.009 1.00 2.23 H new ATOM 0 HZ1 LYS A 34 -11.556 -10.611 1.709 1.00 2.82 H new ATOM 0 HZ2 LYS A 34 -11.177 -9.933 0.199 1.00 2.82 H new ATOM 0 HZ3 LYS A 34 -10.301 -11.269 0.774 1.00 2.82 H new ATOM 541 N GLN A 35 -4.489 -6.265 -1.367 1.00 0.36 N ATOM 542 CA GLN A 35 -3.354 -6.122 -2.321 1.00 0.40 C ATOM 543 C GLN A 35 -2.246 -5.315 -1.650 1.00 0.41 C ATOM 544 O GLN A 35 -1.090 -5.679 -1.675 1.00 0.40 O ATOM 545 CB GLN A 35 -3.911 -5.347 -3.522 1.00 0.47 C ATOM 546 CG GLN A 35 -2.988 -5.567 -4.724 1.00 0.56 C ATOM 547 CD GLN A 35 -3.578 -4.894 -5.963 1.00 1.04 C ATOM 548 OE1 GLN A 35 -4.153 -3.827 -5.875 1.00 1.73 O ATOM 549 NE2 GLN A 35 -3.454 -5.476 -7.125 1.00 1.71 N ATOM 0 H GLN A 35 -5.348 -5.790 -1.642 1.00 0.36 H new ATOM 0 HA GLN A 35 -2.944 -7.085 -2.626 1.00 0.40 H new ATOM 0 HB2 GLN A 35 -4.920 -5.686 -3.755 1.00 0.47 H new ATOM 0 HB3 GLN A 35 -3.978 -4.285 -3.287 1.00 0.47 H new ATOM 0 HG2 GLN A 35 -1.999 -5.159 -4.514 1.00 0.56 H new ATOM 0 HG3 GLN A 35 -2.860 -6.634 -4.905 1.00 0.56 H new ATOM 0 HE21 GLN A 35 -2.971 -6.372 -7.198 1.00 1.71 H new ATOM 0 HE22 GLN A 35 -3.840 -5.035 -7.960 1.00 1.71 H new ATOM 558 N LEU A 36 -2.613 -4.220 -1.039 1.00 0.47 N ATOM 559 CA LEU A 36 -1.609 -3.360 -0.341 1.00 0.55 C ATOM 560 C LEU A 36 -0.910 -4.160 0.767 1.00 0.52 C ATOM 561 O LEU A 36 0.296 -4.095 0.918 1.00 0.53 O ATOM 562 CB LEU A 36 -2.440 -2.179 0.213 1.00 0.72 C ATOM 563 CG LEU A 36 -1.740 -1.469 1.388 1.00 0.59 C ATOM 564 CD1 LEU A 36 -0.288 -1.119 1.024 1.00 1.53 C ATOM 565 CD2 LEU A 36 -2.501 -0.185 1.726 1.00 1.26 C ATOM 0 H LEU A 36 -3.574 -3.880 -0.993 1.00 0.47 H new ATOM 0 HA LEU A 36 -0.809 -3.007 -0.992 1.00 0.55 H new ATOM 0 HB2 LEU A 36 -2.622 -1.460 -0.586 1.00 0.72 H new ATOM 0 HB3 LEU A 36 -3.413 -2.545 0.541 1.00 0.72 H new ATOM 0 HG LEU A 36 -1.732 -2.139 2.248 1.00 0.59 H new ATOM 0 HD11 LEU A 36 0.188 -0.618 1.867 1.00 1.53 H new ATOM 0 HD12 LEU A 36 0.258 -2.032 0.789 1.00 1.53 H new ATOM 0 HD13 LEU A 36 -0.279 -0.458 0.158 1.00 1.53 H new ATOM 0 HD21 LEU A 36 -2.010 0.321 2.557 1.00 1.26 H new ATOM 0 HD22 LEU A 36 -2.511 0.472 0.856 1.00 1.26 H new ATOM 0 HD23 LEU A 36 -3.525 -0.432 2.006 1.00 1.26 H new ATOM 577 N LEU A 37 -1.655 -4.917 1.532 1.00 0.51 N ATOM 578 CA LEU A 37 -1.031 -5.731 2.619 1.00 0.53 C ATOM 579 C LEU A 37 -0.023 -6.703 2.019 1.00 0.47 C ATOM 580 O LEU A 37 1.041 -6.930 2.566 1.00 0.48 O ATOM 581 CB LEU A 37 -2.177 -6.473 3.292 1.00 0.59 C ATOM 582 CG LEU A 37 -3.046 -5.483 4.074 1.00 0.75 C ATOM 583 CD1 LEU A 37 -4.355 -6.165 4.476 1.00 1.36 C ATOM 584 CD2 LEU A 37 -2.308 -5.033 5.340 1.00 1.24 C ATOM 0 H LEU A 37 -2.668 -5.007 1.451 1.00 0.51 H new ATOM 0 HA LEU A 37 -0.492 -5.115 3.339 1.00 0.53 H new ATOM 0 HB2 LEU A 37 -2.779 -6.987 2.543 1.00 0.59 H new ATOM 0 HB3 LEU A 37 -1.784 -7.236 3.964 1.00 0.59 H new ATOM 0 HG LEU A 37 -3.255 -4.617 3.447 1.00 0.75 H new ATOM 0 HD11 LEU A 37 -4.975 -5.463 5.033 1.00 1.36 H new ATOM 0 HD12 LEU A 37 -4.887 -6.488 3.581 1.00 1.36 H new ATOM 0 HD13 LEU A 37 -4.137 -7.031 5.101 1.00 1.36 H new ATOM 0 HD21 LEU A 37 -2.930 -4.329 5.893 1.00 1.24 H new ATOM 0 HD22 LEU A 37 -2.097 -5.900 5.966 1.00 1.24 H new ATOM 0 HD23 LEU A 37 -1.371 -4.549 5.063 1.00 1.24 H new ATOM 596 N SER A 38 -0.348 -7.269 0.886 1.00 0.41 N ATOM 597 CA SER A 38 0.591 -8.222 0.226 1.00 0.39 C ATOM 598 C SER A 38 1.907 -7.502 -0.084 1.00 0.37 C ATOM 599 O SER A 38 2.977 -8.059 0.072 1.00 0.37 O ATOM 600 CB SER A 38 -0.106 -8.664 -1.064 1.00 0.42 C ATOM 601 OG SER A 38 -1.227 -9.478 -0.739 1.00 1.31 O ATOM 0 H SER A 38 -1.225 -7.112 0.389 1.00 0.41 H new ATOM 0 HA SER A 38 0.827 -9.080 0.856 1.00 0.39 H new ATOM 0 HB2 SER A 38 -0.428 -7.792 -1.634 1.00 0.42 H new ATOM 0 HB3 SER A 38 0.589 -9.218 -1.695 1.00 0.42 H new ATOM 0 HG SER A 38 -1.983 -8.908 -0.486 1.00 1.31 H new ATOM 607 N LEU A 39 1.836 -6.262 -0.513 1.00 0.39 N ATOM 608 CA LEU A 39 3.090 -5.504 -0.822 1.00 0.43 C ATOM 609 C LEU A 39 3.960 -5.400 0.435 1.00 0.44 C ATOM 610 O LEU A 39 5.108 -5.806 0.439 1.00 0.42 O ATOM 611 CB LEU A 39 2.642 -4.101 -1.259 1.00 0.54 C ATOM 612 CG LEU A 39 1.713 -4.176 -2.477 1.00 0.57 C ATOM 613 CD1 LEU A 39 1.307 -2.759 -2.886 1.00 0.72 C ATOM 614 CD2 LEU A 39 2.430 -4.858 -3.646 1.00 0.61 C ATOM 0 H LEU A 39 0.969 -5.746 -0.661 1.00 0.39 H new ATOM 0 HA LEU A 39 3.676 -6.000 -1.596 1.00 0.43 H new ATOM 0 HB2 LEU A 39 2.128 -3.606 -0.435 1.00 0.54 H new ATOM 0 HB3 LEU A 39 3.515 -3.495 -1.500 1.00 0.54 H new ATOM 0 HG LEU A 39 0.827 -4.756 -2.218 1.00 0.57 H new ATOM 0 HD11 LEU A 39 0.646 -2.805 -3.752 1.00 0.72 H new ATOM 0 HD12 LEU A 39 0.787 -2.276 -2.058 1.00 0.72 H new ATOM 0 HD13 LEU A 39 2.198 -2.184 -3.140 1.00 0.72 H new ATOM 0 HD21 LEU A 39 1.761 -4.906 -4.505 1.00 0.61 H new ATOM 0 HD22 LEU A 39 3.320 -4.287 -3.910 1.00 0.61 H new ATOM 0 HD23 LEU A 39 2.720 -5.868 -3.356 1.00 0.61 H new ATOM 626 N LYS A 40 3.414 -4.878 1.508 1.00 0.55 N ATOM 627 CA LYS A 40 4.199 -4.768 2.777 1.00 0.65 C ATOM 628 C LYS A 40 4.616 -6.160 3.245 1.00 0.60 C ATOM 629 O LYS A 40 5.703 -6.360 3.753 1.00 0.64 O ATOM 630 CB LYS A 40 3.261 -4.124 3.798 1.00 0.85 C ATOM 631 CG LYS A 40 3.020 -2.660 3.431 1.00 1.33 C ATOM 632 CD LYS A 40 2.080 -2.025 4.459 1.00 1.42 C ATOM 633 CE LYS A 40 1.837 -0.558 4.096 1.00 2.23 C ATOM 634 NZ LYS A 40 0.854 -0.071 5.103 1.00 2.38 N ATOM 0 H LYS A 40 2.459 -4.524 1.559 1.00 0.55 H new ATOM 0 HA LYS A 40 5.105 -4.177 2.645 1.00 0.65 H new ATOM 0 HB2 LYS A 40 2.313 -4.662 3.825 1.00 0.85 H new ATOM 0 HB3 LYS A 40 3.694 -4.191 4.796 1.00 0.85 H new ATOM 0 HG2 LYS A 40 3.966 -2.120 3.405 1.00 1.33 H new ATOM 0 HG3 LYS A 40 2.586 -2.591 2.434 1.00 1.33 H new ATOM 0 HD2 LYS A 40 1.134 -2.565 4.484 1.00 1.42 H new ATOM 0 HD3 LYS A 40 2.514 -2.096 5.456 1.00 1.42 H new ATOM 0 HE2 LYS A 40 2.762 0.017 4.137 1.00 2.23 H new ATOM 0 HE3 LYS A 40 1.446 -0.461 3.083 1.00 2.23 H new ATOM 0 HZ1 LYS A 40 0.636 0.929 4.920 1.00 2.38 H new ATOM 0 HZ2 LYS A 40 -0.019 -0.633 5.036 1.00 2.38 H new ATOM 0 HZ3 LYS A 40 1.257 -0.169 6.057 1.00 2.38 H new ATOM 648 N ALA A 41 3.740 -7.118 3.087 1.00 0.59 N ATOM 649 CA ALA A 41 4.050 -8.507 3.535 1.00 0.64 C ATOM 650 C ALA A 41 5.283 -9.045 2.806 1.00 0.59 C ATOM 651 O ALA A 41 6.159 -9.620 3.424 1.00 0.67 O ATOM 652 CB ALA A 41 2.814 -9.333 3.173 1.00 0.69 C ATOM 0 H ALA A 41 2.819 -6.997 2.665 1.00 0.59 H new ATOM 0 HA ALA A 41 4.271 -8.549 4.602 1.00 0.64 H new ATOM 0 HB1 ALA A 41 2.968 -10.369 3.473 1.00 0.69 H new ATOM 0 HB2 ALA A 41 1.943 -8.931 3.691 1.00 0.69 H new ATOM 0 HB3 ALA A 41 2.649 -9.288 2.097 1.00 0.69 H new ATOM 658 N GLU A 42 5.375 -8.863 1.507 1.00 0.52 N ATOM 659 CA GLU A 42 6.581 -9.374 0.777 1.00 0.59 C ATOM 660 C GLU A 42 7.846 -8.711 1.336 1.00 0.61 C ATOM 661 O GLU A 42 8.798 -9.372 1.703 1.00 0.73 O ATOM 662 CB GLU A 42 6.362 -8.975 -0.683 1.00 0.61 C ATOM 663 CG GLU A 42 5.223 -9.810 -1.271 1.00 0.68 C ATOM 664 CD GLU A 42 4.952 -9.362 -2.708 1.00 1.22 C ATOM 665 OE1 GLU A 42 5.670 -9.803 -3.590 1.00 1.79 O ATOM 666 OE2 GLU A 42 4.031 -8.586 -2.901 1.00 1.90 O ATOM 0 H GLU A 42 4.679 -8.391 0.930 1.00 0.52 H new ATOM 0 HA GLU A 42 6.709 -10.451 0.885 1.00 0.59 H new ATOM 0 HB2 GLU A 42 6.122 -7.914 -0.750 1.00 0.61 H new ATOM 0 HB3 GLU A 42 7.276 -9.132 -1.256 1.00 0.61 H new ATOM 0 HG2 GLU A 42 5.486 -10.868 -1.252 1.00 0.68 H new ATOM 0 HG3 GLU A 42 4.323 -9.694 -0.667 1.00 0.68 H new ATOM 673 N TYR A 43 7.839 -7.407 1.422 1.00 0.56 N ATOM 674 CA TYR A 43 9.016 -6.670 1.980 1.00 0.66 C ATOM 675 C TYR A 43 9.219 -7.053 3.451 1.00 0.73 C ATOM 676 O TYR A 43 10.328 -7.194 3.928 1.00 0.86 O ATOM 677 CB TYR A 43 8.656 -5.185 1.851 1.00 0.69 C ATOM 678 CG TYR A 43 9.851 -4.406 1.354 1.00 0.83 C ATOM 679 CD1 TYR A 43 10.506 -4.798 0.181 1.00 1.42 C ATOM 680 CD2 TYR A 43 10.299 -3.287 2.064 1.00 1.68 C ATOM 681 CE1 TYR A 43 11.609 -4.071 -0.281 1.00 1.65 C ATOM 682 CE2 TYR A 43 11.401 -2.559 1.603 1.00 1.98 C ATOM 683 CZ TYR A 43 12.057 -2.951 0.430 1.00 1.59 C ATOM 684 OH TYR A 43 13.143 -2.232 -0.026 1.00 2.03 O ATOM 0 H TYR A 43 7.063 -6.814 1.128 1.00 0.56 H new ATOM 0 HA TYR A 43 9.943 -6.906 1.456 1.00 0.66 H new ATOM 0 HB2 TYR A 43 7.820 -5.063 1.162 1.00 0.69 H new ATOM 0 HB3 TYR A 43 8.333 -4.795 2.816 1.00 0.69 H new ATOM 0 HD1 TYR A 43 10.160 -5.662 -0.368 1.00 1.42 H new ATOM 0 HD2 TYR A 43 9.793 -2.985 2.969 1.00 1.68 H new ATOM 0 HE1 TYR A 43 12.115 -4.374 -1.186 1.00 1.65 H new ATOM 0 HE2 TYR A 43 11.746 -1.695 2.152 1.00 1.98 H new ATOM 0 HH TYR A 43 13.321 -1.486 0.584 1.00 2.03 H new ATOM 694 N LYS A 44 8.135 -7.200 4.168 1.00 0.73 N ATOM 695 CA LYS A 44 8.208 -7.553 5.623 1.00 0.89 C ATOM 696 C LYS A 44 8.920 -8.895 5.828 1.00 0.98 C ATOM 697 O LYS A 44 9.674 -9.066 6.768 1.00 1.13 O ATOM 698 CB LYS A 44 6.746 -7.653 6.076 1.00 0.95 C ATOM 699 CG LYS A 44 6.679 -8.012 7.564 1.00 1.37 C ATOM 700 CD LYS A 44 5.215 -8.106 7.996 1.00 1.45 C ATOM 701 CE LYS A 44 5.143 -8.530 9.464 1.00 2.00 C ATOM 702 NZ LYS A 44 3.774 -9.091 9.635 1.00 2.12 N ATOM 0 H LYS A 44 7.188 -7.089 3.805 1.00 0.73 H new ATOM 0 HA LYS A 44 8.772 -6.813 6.191 1.00 0.89 H new ATOM 0 HB2 LYS A 44 6.237 -6.706 5.899 1.00 0.95 H new ATOM 0 HB3 LYS A 44 6.226 -8.409 5.488 1.00 0.95 H new ATOM 0 HG2 LYS A 44 7.185 -8.961 7.744 1.00 1.37 H new ATOM 0 HG3 LYS A 44 7.197 -7.257 8.156 1.00 1.37 H new ATOM 0 HD2 LYS A 44 4.722 -7.143 7.860 1.00 1.45 H new ATOM 0 HD3 LYS A 44 4.686 -8.826 7.372 1.00 1.45 H new ATOM 0 HE2 LYS A 44 5.906 -9.272 9.699 1.00 2.00 H new ATOM 0 HE3 LYS A 44 5.308 -7.682 10.129 1.00 2.00 H new ATOM 0 HZ1 LYS A 44 3.648 -9.404 10.619 1.00 2.12 H new ATOM 0 HZ2 LYS A 44 3.069 -8.360 9.411 1.00 2.12 H new ATOM 0 HZ3 LYS A 44 3.648 -9.901 8.995 1.00 2.12 H new ATOM 716 N GLU A 45 8.672 -9.850 4.971 1.00 0.96 N ATOM 717 CA GLU A 45 9.317 -11.193 5.126 1.00 1.12 C ATOM 718 C GLU A 45 10.846 -11.066 5.187 1.00 1.23 C ATOM 719 O GLU A 45 11.496 -11.778 5.930 1.00 1.40 O ATOM 720 CB GLU A 45 8.880 -11.994 3.897 1.00 1.12 C ATOM 721 CG GLU A 45 7.424 -12.444 4.078 1.00 1.13 C ATOM 722 CD GLU A 45 6.931 -13.188 2.828 1.00 1.70 C ATOM 723 OE1 GLU A 45 7.626 -13.167 1.823 1.00 2.41 O ATOM 724 OE2 GLU A 45 5.858 -13.765 2.897 1.00 2.07 O ATOM 0 H GLU A 45 8.050 -9.760 4.168 1.00 0.96 H new ATOM 0 HA GLU A 45 9.018 -11.681 6.054 1.00 1.12 H new ATOM 0 HB2 GLU A 45 8.976 -11.385 2.998 1.00 1.12 H new ATOM 0 HB3 GLU A 45 9.527 -12.861 3.764 1.00 1.12 H new ATOM 0 HG2 GLU A 45 7.344 -13.093 4.950 1.00 1.13 H new ATOM 0 HG3 GLU A 45 6.790 -11.577 4.266 1.00 1.13 H new ATOM 731 N LYS A 46 11.426 -10.173 4.420 1.00 1.19 N ATOM 732 CA LYS A 46 12.915 -10.021 4.456 1.00 1.38 C ATOM 733 C LYS A 46 13.396 -9.566 5.840 1.00 1.48 C ATOM 734 O LYS A 46 14.227 -10.211 6.452 1.00 1.64 O ATOM 735 CB LYS A 46 13.247 -8.948 3.417 1.00 1.36 C ATOM 736 CG LYS A 46 13.016 -9.492 2.007 1.00 1.34 C ATOM 737 CD LYS A 46 13.355 -8.400 0.989 1.00 1.84 C ATOM 738 CE LYS A 46 13.167 -8.935 -0.432 1.00 1.81 C ATOM 739 NZ LYS A 46 11.699 -8.894 -0.674 1.00 2.31 N ATOM 0 H LYS A 46 10.938 -9.549 3.777 1.00 1.19 H new ATOM 0 HA LYS A 46 13.407 -10.971 4.245 1.00 1.38 H new ATOM 0 HB2 LYS A 46 12.626 -8.067 3.581 1.00 1.36 H new ATOM 0 HB3 LYS A 46 14.284 -8.632 3.528 1.00 1.36 H new ATOM 0 HG2 LYS A 46 13.637 -10.371 1.836 1.00 1.34 H new ATOM 0 HG3 LYS A 46 11.979 -9.807 1.890 1.00 1.34 H new ATOM 0 HD2 LYS A 46 12.715 -7.532 1.147 1.00 1.84 H new ATOM 0 HD3 LYS A 46 14.384 -8.068 1.128 1.00 1.84 H new ATOM 0 HE2 LYS A 46 13.703 -8.323 -1.157 1.00 1.81 H new ATOM 0 HE3 LYS A 46 13.553 -9.950 -0.525 1.00 1.81 H new ATOM 0 HZ1 LYS A 46 11.381 -9.815 -1.038 1.00 2.31 H new ATOM 0 HZ2 LYS A 46 11.206 -8.685 0.218 1.00 2.31 H new ATOM 0 HZ3 LYS A 46 11.483 -8.153 -1.371 1.00 2.31 H new ATOM 753 N THR A 47 12.895 -8.456 6.333 1.00 1.46 N ATOM 754 CA THR A 47 13.349 -7.962 7.673 1.00 1.61 C ATOM 755 C THR A 47 12.312 -7.033 8.321 1.00 1.64 C ATOM 756 O THR A 47 12.641 -6.270 9.211 1.00 1.83 O ATOM 757 CB THR A 47 14.634 -7.187 7.376 1.00 1.71 C ATOM 758 OG1 THR A 47 15.527 -8.018 6.649 1.00 2.51 O ATOM 759 CG2 THR A 47 15.291 -6.752 8.686 1.00 1.98 C ATOM 0 H THR A 47 12.197 -7.875 5.869 1.00 1.46 H new ATOM 0 HA THR A 47 13.494 -8.784 8.374 1.00 1.61 H new ATOM 0 HB THR A 47 14.395 -6.303 6.785 1.00 1.71 H new ATOM 0 HG1 THR A 47 15.325 -8.958 6.837 1.00 2.51 H new ATOM 0 HG21 THR A 47 16.206 -6.201 8.469 1.00 1.98 H new ATOM 0 HG22 THR A 47 14.605 -6.113 9.242 1.00 1.98 H new ATOM 0 HG23 THR A 47 15.531 -7.632 9.282 1.00 1.98 H new ATOM 767 N GLY A 48 11.080 -7.059 7.874 1.00 1.53 N ATOM 768 CA GLY A 48 10.057 -6.139 8.461 1.00 1.65 C ATOM 769 C GLY A 48 10.413 -4.703 8.078 1.00 1.57 C ATOM 770 O GLY A 48 10.521 -3.833 8.921 1.00 1.86 O ATOM 0 H GLY A 48 10.740 -7.673 7.133 1.00 1.53 H new ATOM 0 HA2 GLY A 48 9.064 -6.393 8.092 1.00 1.65 H new ATOM 0 HA3 GLY A 48 10.031 -6.246 9.545 1.00 1.65 H new ATOM 774 N GLN A 49 10.614 -4.459 6.810 1.00 1.30 N ATOM 775 CA GLN A 49 10.989 -3.087 6.352 1.00 1.38 C ATOM 776 C GLN A 49 9.780 -2.151 6.340 1.00 1.33 C ATOM 777 O GLN A 49 9.907 -0.996 6.684 1.00 1.59 O ATOM 778 CB GLN A 49 11.539 -3.278 4.939 1.00 1.34 C ATOM 779 CG GLN A 49 12.919 -3.933 5.014 1.00 1.56 C ATOM 780 CD GLN A 49 13.910 -2.955 5.650 1.00 2.10 C ATOM 781 OE1 GLN A 49 14.072 -1.847 5.180 1.00 2.70 O ATOM 782 NE2 GLN A 49 14.581 -3.320 6.708 1.00 2.50 N ATOM 0 H GLN A 49 10.534 -5.154 6.068 1.00 1.30 H new ATOM 0 HA GLN A 49 11.717 -2.627 7.020 1.00 1.38 H new ATOM 0 HB2 GLN A 49 10.861 -3.899 4.354 1.00 1.34 H new ATOM 0 HB3 GLN A 49 11.608 -2.316 4.431 1.00 1.34 H new ATOM 0 HG2 GLN A 49 12.868 -4.850 5.601 1.00 1.56 H new ATOM 0 HG3 GLN A 49 13.256 -4.212 4.016 1.00 1.56 H new ATOM 0 HE21 GLN A 49 14.445 -4.251 7.102 1.00 2.50 H new ATOM 0 HE22 GLN A 49 15.242 -2.675 7.141 1.00 2.50 H new ATOM 791 N GLU A 50 8.612 -2.649 5.962 1.00 1.22 N ATOM 792 CA GLU A 50 7.346 -1.812 5.920 1.00 1.34 C ATOM 793 C GLU A 50 7.619 -0.336 5.559 1.00 1.37 C ATOM 794 O GLU A 50 7.974 0.466 6.403 1.00 1.68 O ATOM 795 CB GLU A 50 6.720 -1.933 7.322 1.00 1.52 C ATOM 796 CG GLU A 50 7.749 -1.635 8.428 1.00 1.63 C ATOM 797 CD GLU A 50 7.053 -1.575 9.793 1.00 1.95 C ATOM 798 OE1 GLU A 50 5.856 -1.338 9.824 1.00 2.32 O ATOM 799 OE2 GLU A 50 7.734 -1.768 10.788 1.00 2.37 O ATOM 0 H GLU A 50 8.479 -3.619 5.675 1.00 1.22 H new ATOM 0 HA GLU A 50 6.676 -2.174 5.140 1.00 1.34 H new ATOM 0 HB2 GLU A 50 5.882 -1.242 7.408 1.00 1.52 H new ATOM 0 HB3 GLU A 50 6.320 -2.938 7.457 1.00 1.52 H new ATOM 0 HG2 GLU A 50 8.519 -2.407 8.437 1.00 1.63 H new ATOM 0 HG3 GLU A 50 8.250 -0.688 8.224 1.00 1.63 H new ATOM 806 N TYR A 51 7.464 0.027 4.306 1.00 1.36 N ATOM 807 CA TYR A 51 7.736 1.442 3.895 1.00 1.46 C ATOM 808 C TYR A 51 6.896 2.417 4.736 1.00 1.37 C ATOM 809 O TYR A 51 5.774 2.125 5.104 1.00 1.51 O ATOM 810 CB TYR A 51 7.376 1.513 2.399 1.00 1.76 C ATOM 811 CG TYR A 51 5.877 1.427 2.190 1.00 1.54 C ATOM 812 CD1 TYR A 51 5.253 0.181 2.067 1.00 2.01 C ATOM 813 CD2 TYR A 51 5.117 2.602 2.116 1.00 1.93 C ATOM 814 CE1 TYR A 51 3.868 0.111 1.870 1.00 2.28 C ATOM 815 CE2 TYR A 51 3.734 2.530 1.917 1.00 2.22 C ATOM 816 CZ TYR A 51 3.109 1.284 1.793 1.00 2.18 C ATOM 817 OH TYR A 51 1.746 1.213 1.593 1.00 2.77 O ATOM 0 H TYR A 51 7.162 -0.593 3.554 1.00 1.36 H new ATOM 0 HA TYR A 51 8.775 1.727 4.057 1.00 1.46 H new ATOM 0 HB2 TYR A 51 7.752 2.445 1.976 1.00 1.76 H new ATOM 0 HB3 TYR A 51 7.867 0.699 1.865 1.00 1.76 H new ATOM 0 HD1 TYR A 51 5.838 -0.725 2.124 1.00 2.01 H new ATOM 0 HD2 TYR A 51 5.599 3.564 2.213 1.00 1.93 H new ATOM 0 HE1 TYR A 51 3.385 -0.850 1.777 1.00 2.28 H new ATOM 0 HE2 TYR A 51 3.149 3.436 1.859 1.00 2.22 H new ATOM 0 HH TYR A 51 1.372 2.118 1.565 1.00 2.77 H new ATOM 827 N LYS A 52 7.448 3.558 5.056 1.00 1.79 N ATOM 828 CA LYS A 52 6.706 4.550 5.893 1.00 1.97 C ATOM 829 C LYS A 52 5.477 5.088 5.147 1.00 1.79 C ATOM 830 O LYS A 52 5.424 5.044 3.934 1.00 1.93 O ATOM 831 CB LYS A 52 7.704 5.681 6.152 1.00 2.70 C ATOM 832 CG LYS A 52 8.853 5.171 7.035 1.00 3.42 C ATOM 833 CD LYS A 52 10.138 5.030 6.201 1.00 3.91 C ATOM 834 CE LYS A 52 11.180 6.047 6.678 1.00 4.50 C ATOM 835 NZ LYS A 52 11.092 7.173 5.707 1.00 5.01 N ATOM 0 H LYS A 52 8.384 3.848 4.773 1.00 1.79 H new ATOM 0 HA LYS A 52 6.340 4.101 6.816 1.00 1.97 H new ATOM 0 HB2 LYS A 52 8.098 6.054 5.207 1.00 2.70 H new ATOM 0 HB3 LYS A 52 7.202 6.516 6.640 1.00 2.70 H new ATOM 0 HG2 LYS A 52 9.021 5.861 7.862 1.00 3.42 H new ATOM 0 HG3 LYS A 52 8.587 4.209 7.472 1.00 3.42 H new ATOM 0 HD2 LYS A 52 10.534 4.019 6.294 1.00 3.91 H new ATOM 0 HD3 LYS A 52 9.917 5.190 5.146 1.00 3.91 H new ATOM 0 HE2 LYS A 52 10.968 6.383 7.693 1.00 4.50 H new ATOM 0 HE3 LYS A 52 12.180 5.612 6.689 1.00 4.50 H new ATOM 0 HZ1 LYS A 52 11.777 7.911 5.968 1.00 5.01 H new ATOM 0 HZ2 LYS A 52 11.306 6.824 4.751 1.00 5.01 H new ATOM 0 HZ3 LYS A 52 10.131 7.571 5.724 1.00 5.01 H new ATOM 849 N PRO A 53 4.519 5.589 5.901 1.00 2.16 N ATOM 850 CA PRO A 53 3.286 6.142 5.287 1.00 2.66 C ATOM 851 C PRO A 53 3.568 7.462 4.549 1.00 2.84 C ATOM 852 O PRO A 53 2.706 7.981 3.864 1.00 3.45 O ATOM 853 CB PRO A 53 2.354 6.362 6.476 1.00 3.38 C ATOM 854 CG PRO A 53 3.258 6.509 7.657 1.00 3.44 C ATOM 855 CD PRO A 53 4.487 5.688 7.372 1.00 2.72 C ATOM 0 HA PRO A 53 2.860 5.478 4.535 1.00 2.66 H new ATOM 0 HB2 PRO A 53 1.740 7.252 6.336 1.00 3.38 H new ATOM 0 HB3 PRO A 53 1.672 5.521 6.604 1.00 3.38 H new ATOM 0 HG2 PRO A 53 3.520 7.555 7.814 1.00 3.44 H new ATOM 0 HG3 PRO A 53 2.765 6.164 8.566 1.00 3.44 H new ATOM 0 HD2 PRO A 53 5.386 6.168 7.759 1.00 2.72 H new ATOM 0 HD3 PRO A 53 4.426 4.704 7.837 1.00 2.72 H new ATOM 863 N GLY A 54 4.764 8.004 4.662 1.00 2.67 N ATOM 864 CA GLY A 54 5.076 9.276 3.938 1.00 2.91 C ATOM 865 C GLY A 54 5.404 9.014 2.460 1.00 2.78 C ATOM 866 O GLY A 54 5.712 9.932 1.725 1.00 3.07 O ATOM 0 H GLY A 54 5.528 7.622 5.220 1.00 2.67 H new ATOM 0 HA2 GLY A 54 4.226 9.955 4.009 1.00 2.91 H new ATOM 0 HA3 GLY A 54 5.920 9.772 4.417 1.00 2.91 H new ATOM 870 N ASN A 55 5.338 7.778 2.010 1.00 2.55 N ATOM 871 CA ASN A 55 5.643 7.469 0.570 1.00 2.74 C ATOM 872 C ASN A 55 7.046 7.979 0.186 1.00 2.67 C ATOM 873 O ASN A 55 7.699 8.629 0.979 1.00 2.81 O ATOM 874 CB ASN A 55 4.563 8.201 -0.246 1.00 3.37 C ATOM 875 CG ASN A 55 3.526 7.201 -0.773 1.00 3.63 C ATOM 876 OD1 ASN A 55 2.986 7.383 -1.846 1.00 3.80 O ATOM 877 ND2 ASN A 55 3.217 6.150 -0.061 1.00 4.09 N ATOM 0 H ASN A 55 5.086 6.969 2.578 1.00 2.55 H new ATOM 0 HA ASN A 55 5.637 6.396 0.381 1.00 2.74 H new ATOM 0 HB2 ASN A 55 4.073 8.950 0.376 1.00 3.37 H new ATOM 0 HB3 ASN A 55 5.024 8.731 -1.080 1.00 3.37 H new ATOM 0 HD21 ASN A 55 2.524 5.486 -0.406 1.00 4.09 H new ATOM 0 HD22 ASN A 55 3.668 5.994 0.840 1.00 4.09 H new ATOM 884 N PRO A 56 7.469 7.669 -1.027 1.00 2.84 N ATOM 885 CA PRO A 56 8.807 8.113 -1.500 1.00 3.03 C ATOM 886 C PRO A 56 8.824 9.635 -1.722 1.00 3.34 C ATOM 887 O PRO A 56 7.806 10.217 -2.040 1.00 4.10 O ATOM 888 CB PRO A 56 8.999 7.370 -2.820 1.00 3.64 C ATOM 889 CG PRO A 56 7.618 7.048 -3.288 1.00 3.89 C ATOM 890 CD PRO A 56 6.762 6.888 -2.059 1.00 3.29 C ATOM 0 HA PRO A 56 9.600 7.901 -0.782 1.00 3.03 H new ATOM 0 HB2 PRO A 56 9.528 7.987 -3.547 1.00 3.64 H new ATOM 0 HB3 PRO A 56 9.589 6.464 -2.681 1.00 3.64 H new ATOM 0 HG2 PRO A 56 7.232 7.843 -3.926 1.00 3.89 H new ATOM 0 HG3 PRO A 56 7.615 6.134 -3.881 1.00 3.89 H new ATOM 0 HD2 PRO A 56 5.753 7.266 -2.224 1.00 3.29 H new ATOM 0 HD3 PRO A 56 6.668 5.841 -1.772 1.00 3.29 H new ATOM 898 N PRO A 57 9.980 10.240 -1.540 1.00 3.04 N ATOM 899 CA PRO A 57 10.098 11.711 -1.721 1.00 3.64 C ATOM 900 C PRO A 57 9.900 12.093 -3.192 1.00 4.29 C ATOM 901 O PRO A 57 8.946 12.797 -3.478 1.00 4.82 O ATOM 902 CB PRO A 57 11.525 12.018 -1.267 1.00 3.43 C ATOM 903 CG PRO A 57 12.262 10.733 -1.447 1.00 2.93 C ATOM 904 CD PRO A 57 11.271 9.637 -1.167 1.00 2.55 C ATOM 905 OXT PRO A 57 10.709 11.678 -4.006 1.00 4.61 O ATOM 0 HA PRO A 57 9.348 12.269 -1.161 1.00 3.64 H new ATOM 0 HB2 PRO A 57 11.968 12.816 -1.863 1.00 3.43 H new ATOM 0 HB3 PRO A 57 11.548 12.346 -0.228 1.00 3.43 H new ATOM 0 HG2 PRO A 57 12.658 10.650 -2.459 1.00 2.93 H new ATOM 0 HG3 PRO A 57 13.111 10.673 -0.766 1.00 2.93 H new ATOM 0 HD2 PRO A 57 11.482 8.744 -1.756 1.00 2.55 H new ATOM 0 HD3 PRO A 57 11.287 9.339 -0.119 1.00 2.55 H new TER 913 PRO A 57