USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 380 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot -90:sc= 1.1 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.0804 X(o=-0.08,f=-0.095) USER MOD Single : A 20 ASN : amide:sc= -0.684 K(o=-0.68,f=-8.5!) USER MOD Single : A 21 GLN : amide:sc= -0.958 K(o=-0.96,f=-2) USER MOD Single : A 23 ASN : amide:sc= -1.29 K(o=-1.3,f=-4!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.148) USER MOD Single : A 31 HIS : no HD1:sc= -0.15 K(o=-0.15,f=-0.77) USER MOD Single : A 34 SER OG : rot -55:sc= 0.00172 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.0862 K(o=-0.086,f=-2.3!) USER MOD Single : A 46 GLN : amide:sc= -2.58! C(o=-2.6!,f=-3.8!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 4 -10.814 6.072 2.885 1.00 22.21 N ATOM 24 CA LYS A 4 -9.866 6.856 2.101 1.00 73.51 C ATOM 25 C LYS A 4 -8.595 6.058 1.828 1.00 61.53 C ATOM 26 O LYS A 4 -7.873 5.686 2.753 1.00 21.22 O ATOM 27 CB LYS A 4 -9.518 8.154 2.832 1.00 23.32 C ATOM 28 CG LYS A 4 -8.227 8.795 2.353 1.00 70.50 C ATOM 29 CD LYS A 4 -8.252 10.303 2.535 1.00 41.33 C ATOM 30 CE LYS A 4 -6.899 10.924 2.226 1.00 50.52 C ATOM 31 NZ LYS A 4 -6.833 12.350 2.652 1.00 43.15 N ATOM 0 HA LYS A 4 -10.335 7.098 1.147 1.00 73.51 H new ATOM 0 HB2 LYS A 4 -10.335 8.864 2.704 1.00 23.32 H new ATOM 0 HB3 LYS A 4 -9.438 7.950 3.900 1.00 23.32 H new ATOM 0 HG2 LYS A 4 -7.385 8.375 2.904 1.00 70.50 H new ATOM 0 HG3 LYS A 4 -8.070 8.557 1.301 1.00 70.50 H new ATOM 0 HD2 LYS A 4 -9.010 10.737 1.883 1.00 41.33 H new ATOM 0 HD3 LYS A 4 -8.538 10.542 3.559 1.00 41.33 H new ATOM 0 HE2 LYS A 4 -6.116 10.358 2.730 1.00 50.52 H new ATOM 0 HE3 LYS A 4 -6.704 10.855 1.156 1.00 50.52 H new ATOM 0 HZ1 LYS A 4 -5.895 12.737 2.424 1.00 43.15 H new ATOM 0 HZ2 LYS A 4 -7.564 12.896 2.152 1.00 43.15 H new ATOM 0 HZ3 LYS A 4 -6.994 12.414 3.677 1.00 43.15 H new ATOM 45 N ARG A 5 -8.327 5.799 0.552 1.00 22.44 N ATOM 46 CA ARG A 5 -7.143 5.045 0.158 1.00 72.04 C ATOM 47 C ARG A 5 -6.279 5.855 -0.804 1.00 22.52 C ATOM 48 O ARG A 5 -6.740 6.826 -1.404 1.00 10.44 O ATOM 49 CB ARG A 5 -7.548 3.722 -0.495 1.00 51.52 C ATOM 50 CG ARG A 5 -8.511 3.888 -1.659 1.00 73.42 C ATOM 51 CD ARG A 5 -7.773 4.201 -2.952 1.00 2.44 C ATOM 52 NE ARG A 5 -8.505 3.735 -4.127 1.00 4.21 N ATOM 53 CZ ARG A 5 -8.529 2.468 -4.522 1.00 32.35 C ATOM 54 NH1 ARG A 5 -7.867 1.543 -3.838 1.00 52.53 N ATOM 55 NH2 ARG A 5 -9.218 2.121 -5.601 1.00 64.45 N ATOM 0 H ARG A 5 -8.914 6.100 -0.226 1.00 22.44 H new ATOM 0 HA ARG A 5 -6.561 4.836 1.055 1.00 72.04 H new ATOM 0 HB2 ARG A 5 -6.652 3.210 -0.846 1.00 51.52 H new ATOM 0 HB3 ARG A 5 -8.007 3.081 0.257 1.00 51.52 H new ATOM 0 HG2 ARG A 5 -9.094 2.976 -1.783 1.00 73.42 H new ATOM 0 HG3 ARG A 5 -9.216 4.689 -1.438 1.00 73.42 H new ATOM 0 HD2 ARG A 5 -7.614 5.277 -3.027 1.00 2.44 H new ATOM 0 HD3 ARG A 5 -6.788 3.734 -2.930 1.00 2.44 H new ATOM 0 HE ARG A 5 -9.026 4.421 -4.674 1.00 4.21 H new ATOM 0 HH11 ARG A 5 -7.338 1.805 -3.006 1.00 52.53 H new ATOM 0 HH12 ARG A 5 -7.887 0.570 -4.144 1.00 52.53 H new ATOM 0 HH21 ARG A 5 -9.730 2.828 -6.128 1.00 64.45 H new ATOM 0 HH22 ARG A 5 -9.236 1.147 -5.903 1.00 64.45 H new ATOM 69 N LYS A 6 -5.021 5.449 -0.946 1.00 41.32 N ATOM 70 CA LYS A 6 -4.091 6.134 -1.834 1.00 53.53 C ATOM 71 C LYS A 6 -2.858 5.277 -2.099 1.00 22.34 C ATOM 72 O LYS A 6 -2.437 4.496 -1.244 1.00 74.13 O ATOM 73 CB LYS A 6 -3.671 7.477 -1.229 1.00 53.04 C ATOM 74 CG LYS A 6 -2.625 8.212 -2.049 1.00 13.01 C ATOM 75 CD LYS A 6 -2.551 9.681 -1.668 1.00 44.41 C ATOM 76 CE LYS A 6 -1.907 9.872 -0.304 1.00 62.11 C ATOM 77 NZ LYS A 6 -1.655 11.310 -0.005 1.00 61.44 N ATOM 0 H LYS A 6 -4.623 4.648 -0.456 1.00 41.32 H new ATOM 0 HA LYS A 6 -4.598 6.311 -2.782 1.00 53.53 H new ATOM 0 HB2 LYS A 6 -4.552 8.111 -1.126 1.00 53.04 H new ATOM 0 HB3 LYS A 6 -3.281 7.308 -0.225 1.00 53.04 H new ATOM 0 HG2 LYS A 6 -1.651 7.747 -1.899 1.00 13.01 H new ATOM 0 HG3 LYS A 6 -2.862 8.121 -3.109 1.00 13.01 H new ATOM 0 HD2 LYS A 6 -1.980 10.225 -2.420 1.00 44.41 H new ATOM 0 HD3 LYS A 6 -3.554 10.107 -1.660 1.00 44.41 H new ATOM 0 HE2 LYS A 6 -2.553 9.449 0.465 1.00 62.11 H new ATOM 0 HE3 LYS A 6 -0.966 9.323 -0.267 1.00 62.11 H new ATOM 0 HZ1 LYS A 6 -1.215 11.398 0.933 1.00 61.44 H new ATOM 0 HZ2 LYS A 6 -1.018 11.708 -0.724 1.00 61.44 H new ATOM 0 HZ3 LYS A 6 -2.556 11.830 -0.015 1.00 61.44 H new ATOM 91 N VAL A 7 -2.281 5.427 -3.287 1.00 42.53 N ATOM 92 CA VAL A 7 -1.094 4.668 -3.662 1.00 54.24 C ATOM 93 C VAL A 7 0.156 5.538 -3.603 1.00 43.01 C ATOM 94 O VAL A 7 0.151 6.684 -4.054 1.00 52.30 O ATOM 95 CB VAL A 7 -1.230 4.080 -5.079 1.00 63.42 C ATOM 96 CG1 VAL A 7 -1.488 5.183 -6.094 1.00 2.21 C ATOM 97 CG2 VAL A 7 0.014 3.287 -5.448 1.00 24.21 C ATOM 0 H VAL A 7 -2.617 6.067 -4.006 1.00 42.53 H new ATOM 0 HA VAL A 7 -0.999 3.853 -2.945 1.00 54.24 H new ATOM 0 HB VAL A 7 -2.083 3.402 -5.091 1.00 63.42 H new ATOM 0 HG11 VAL A 7 -1.581 4.747 -7.089 1.00 2.21 H new ATOM 0 HG12 VAL A 7 -2.411 5.704 -5.838 1.00 2.21 H new ATOM 0 HG13 VAL A 7 -0.658 5.889 -6.083 1.00 2.21 H new ATOM 0 HG21 VAL A 7 -0.099 2.879 -6.452 1.00 24.21 H new ATOM 0 HG22 VAL A 7 0.885 3.942 -5.419 1.00 24.21 H new ATOM 0 HG23 VAL A 7 0.149 2.471 -4.738 1.00 24.21 H new ATOM 107 N TYR A 8 1.227 4.986 -3.043 1.00 41.43 N ATOM 108 CA TYR A 8 2.486 5.713 -2.923 1.00 4.34 C ATOM 109 C TYR A 8 3.582 5.046 -3.749 1.00 12.32 C ATOM 110 O TYR A 8 4.321 4.200 -3.250 1.00 24.21 O ATOM 111 CB TYR A 8 2.915 5.792 -1.457 1.00 55.21 C ATOM 112 CG TYR A 8 3.073 7.207 -0.948 1.00 52.51 C ATOM 113 CD1 TYR A 8 3.986 8.078 -1.529 1.00 11.30 C ATOM 114 CD2 TYR A 8 2.307 7.673 0.114 1.00 11.32 C ATOM 115 CE1 TYR A 8 4.134 9.371 -1.067 1.00 14.01 C ATOM 116 CE2 TYR A 8 2.447 8.966 0.582 1.00 51.11 C ATOM 117 CZ TYR A 8 3.362 9.811 -0.011 1.00 63.11 C ATOM 118 OH TYR A 8 3.506 11.098 0.451 1.00 15.42 O ATOM 0 H TYR A 8 1.249 4.039 -2.665 1.00 41.43 H new ATOM 0 HA TYR A 8 2.331 6.722 -3.305 1.00 4.34 H new ATOM 0 HB2 TYR A 8 2.178 5.274 -0.843 1.00 55.21 H new ATOM 0 HB3 TYR A 8 3.860 5.263 -1.335 1.00 55.21 H new ATOM 0 HD1 TYR A 8 4.591 7.738 -2.357 1.00 11.30 H new ATOM 0 HD2 TYR A 8 1.590 7.014 0.581 1.00 11.32 H new ATOM 0 HE1 TYR A 8 4.850 10.034 -1.530 1.00 14.01 H new ATOM 0 HE2 TYR A 8 1.843 9.313 1.408 1.00 51.11 H new ATOM 0 HH TYR A 8 2.889 11.249 1.197 1.00 15.42 H new ATOM 128 N GLU A 9 3.678 5.434 -5.017 1.00 54.52 N ATOM 129 CA GLU A 9 4.682 4.874 -5.913 1.00 35.01 C ATOM 130 C GLU A 9 6.089 5.219 -5.436 1.00 60.02 C ATOM 131 O GLU A 9 7.062 4.572 -5.821 1.00 40.11 O ATOM 132 CB GLU A 9 4.473 5.394 -7.338 1.00 22.45 C ATOM 133 CG GLU A 9 4.905 6.837 -7.528 1.00 13.42 C ATOM 134 CD GLU A 9 4.523 7.386 -8.889 1.00 33.13 C ATOM 135 OE1 GLU A 9 5.301 7.194 -9.847 1.00 13.32 O ATOM 136 OE2 GLU A 9 3.444 8.007 -8.996 1.00 1.42 O ATOM 0 H GLU A 9 3.073 6.134 -5.446 1.00 54.52 H new ATOM 0 HA GLU A 9 4.571 3.790 -5.909 1.00 35.01 H new ATOM 0 HB2 GLU A 9 5.029 4.763 -8.031 1.00 22.45 H new ATOM 0 HB3 GLU A 9 3.419 5.302 -7.598 1.00 22.45 H new ATOM 0 HG2 GLU A 9 4.452 7.453 -6.752 1.00 13.42 H new ATOM 0 HG3 GLU A 9 5.985 6.909 -7.402 1.00 13.42 H new ATOM 143 N ASN A 10 6.189 6.243 -4.594 1.00 72.43 N ATOM 144 CA ASN A 10 7.477 6.675 -4.065 1.00 23.52 C ATOM 145 C ASN A 10 8.135 5.559 -3.259 1.00 11.12 C ATOM 146 O ASN A 10 9.345 5.577 -3.027 1.00 73.12 O ATOM 147 CB ASN A 10 7.301 7.917 -3.189 1.00 43.43 C ATOM 148 CG ASN A 10 8.483 8.864 -3.285 1.00 34.42 C ATOM 149 OD1 ASN A 10 9.452 8.741 -2.537 1.00 23.03 O ATOM 150 ND2 ASN A 10 8.406 9.814 -4.209 1.00 63.13 N ATOM 0 H ASN A 10 5.393 6.789 -4.264 1.00 72.43 H new ATOM 0 HA ASN A 10 8.124 6.921 -4.907 1.00 23.52 H new ATOM 0 HB2 ASN A 10 6.393 8.442 -3.486 1.00 43.43 H new ATOM 0 HB3 ASN A 10 7.167 7.611 -2.151 1.00 43.43 H new ATOM 0 HD21 ASN A 10 9.170 10.480 -4.321 1.00 63.13 H new ATOM 0 HD22 ASN A 10 7.582 9.878 -4.807 1.00 63.13 H new ATOM 157 N TYR A 11 7.332 4.591 -2.834 1.00 34.13 N ATOM 158 CA TYR A 11 7.834 3.469 -2.051 1.00 23.13 C ATOM 159 C TYR A 11 8.451 2.406 -2.956 1.00 54.34 C ATOM 160 O TYR A 11 8.107 2.280 -4.132 1.00 12.34 O ATOM 161 CB TYR A 11 6.708 2.854 -1.218 1.00 53.52 C ATOM 162 CG TYR A 11 6.512 3.523 0.124 1.00 64.32 C ATOM 163 CD1 TYR A 11 7.585 3.724 0.984 1.00 42.34 C ATOM 164 CD2 TYR A 11 5.256 3.954 0.530 1.00 35.23 C ATOM 165 CE1 TYR A 11 7.411 4.334 2.212 1.00 54.04 C ATOM 166 CE2 TYR A 11 5.073 4.565 1.756 1.00 72.11 C ATOM 167 CZ TYR A 11 6.153 4.753 2.592 1.00 13.32 C ATOM 168 OH TYR A 11 5.976 5.362 3.814 1.00 12.41 O ATOM 0 H TYR A 11 6.329 4.561 -3.019 1.00 34.13 H new ATOM 0 HA TYR A 11 8.607 3.845 -1.381 1.00 23.13 H new ATOM 0 HB2 TYR A 11 5.777 2.911 -1.782 1.00 53.52 H new ATOM 0 HB3 TYR A 11 6.920 1.797 -1.060 1.00 53.52 H new ATOM 0 HD1 TYR A 11 8.571 3.398 0.688 1.00 42.34 H new ATOM 0 HD2 TYR A 11 4.408 3.809 -0.123 1.00 35.23 H new ATOM 0 HE1 TYR A 11 8.255 4.482 2.870 1.00 54.04 H new ATOM 0 HE2 TYR A 11 4.089 4.893 2.058 1.00 72.11 H new ATOM 0 HH TYR A 11 5.769 4.684 4.491 1.00 12.41 H new ATOM 178 N PRO A 12 9.384 1.622 -2.397 1.00 24.25 N ATOM 179 CA PRO A 12 10.068 0.556 -3.133 1.00 73.23 C ATOM 180 C PRO A 12 9.141 -0.612 -3.457 1.00 41.44 C ATOM 181 O PRO A 12 8.507 -1.178 -2.568 1.00 31.43 O ATOM 182 CB PRO A 12 11.172 0.111 -2.171 1.00 12.21 C ATOM 183 CG PRO A 12 10.662 0.468 -0.818 1.00 72.33 C ATOM 184 CD PRO A 12 9.843 1.716 -1.000 1.00 52.41 C ATOM 0 HA PRO A 12 10.439 0.901 -4.098 1.00 73.23 H new ATOM 0 HB2 PRO A 12 11.361 -0.959 -2.253 1.00 12.21 H new ATOM 0 HB3 PRO A 12 12.113 0.618 -2.386 1.00 12.21 H new ATOM 0 HG2 PRO A 12 10.057 -0.339 -0.404 1.00 72.33 H new ATOM 0 HG3 PRO A 12 11.485 0.639 -0.123 1.00 72.33 H new ATOM 0 HD2 PRO A 12 9.005 1.752 -0.303 1.00 52.41 H new ATOM 0 HD3 PRO A 12 10.437 2.614 -0.832 1.00 52.41 H new ATOM 192 N VAL A 13 9.069 -0.966 -4.737 1.00 14.13 N ATOM 193 CA VAL A 13 8.220 -2.067 -5.177 1.00 25.20 C ATOM 194 C VAL A 13 8.748 -3.404 -4.670 1.00 12.14 C ATOM 195 O VAL A 13 8.034 -4.408 -4.678 1.00 23.03 O ATOM 196 CB VAL A 13 8.119 -2.117 -6.713 1.00 72.10 C ATOM 197 CG1 VAL A 13 7.100 -3.159 -7.148 1.00 61.12 C ATOM 198 CG2 VAL A 13 7.762 -0.747 -7.268 1.00 54.20 C ATOM 0 H VAL A 13 9.588 -0.507 -5.486 1.00 14.13 H new ATOM 0 HA VAL A 13 7.229 -1.889 -4.760 1.00 25.20 H new ATOM 0 HB VAL A 13 9.091 -2.405 -7.114 1.00 72.10 H new ATOM 0 HG11 VAL A 13 7.043 -3.180 -8.236 1.00 61.12 H new ATOM 0 HG12 VAL A 13 7.404 -4.140 -6.782 1.00 61.12 H new ATOM 0 HG13 VAL A 13 6.122 -2.905 -6.738 1.00 61.12 H new ATOM 0 HG21 VAL A 13 7.695 -0.801 -8.355 1.00 54.20 H new ATOM 0 HG22 VAL A 13 6.803 -0.428 -6.860 1.00 54.20 H new ATOM 0 HG23 VAL A 13 8.532 -0.029 -6.987 1.00 54.20 H new ATOM 208 N SER A 14 10.001 -3.411 -4.228 1.00 4.32 N ATOM 209 CA SER A 14 10.626 -4.626 -3.719 1.00 0.30 C ATOM 210 C SER A 14 9.887 -5.143 -2.489 1.00 74.44 C ATOM 211 O SER A 14 9.863 -6.345 -2.224 1.00 31.33 O ATOM 212 CB SER A 14 12.093 -4.364 -3.373 1.00 50.42 C ATOM 213 OG SER A 14 12.758 -3.703 -4.436 1.00 63.45 O ATOM 0 H SER A 14 10.604 -2.588 -4.212 1.00 4.32 H new ATOM 0 HA SER A 14 10.574 -5.386 -4.499 1.00 0.30 H new ATOM 0 HB2 SER A 14 12.154 -3.758 -2.469 1.00 50.42 H new ATOM 0 HB3 SER A 14 12.593 -5.308 -3.158 1.00 50.42 H new ATOM 0 HG SER A 14 13.693 -3.546 -4.189 1.00 63.45 H new ATOM 219 N LYS A 15 9.283 -4.227 -1.741 1.00 11.41 N ATOM 220 CA LYS A 15 8.540 -4.586 -0.539 1.00 24.43 C ATOM 221 C LYS A 15 7.165 -5.141 -0.895 1.00 2.41 C ATOM 222 O LYS A 15 6.525 -5.810 -0.083 1.00 53.14 O ATOM 223 CB LYS A 15 8.391 -3.371 0.377 1.00 2.53 C ATOM 224 CG LYS A 15 9.702 -2.656 0.660 1.00 32.43 C ATOM 225 CD LYS A 15 10.698 -3.574 1.351 1.00 41.45 C ATOM 226 CE LYS A 15 10.988 -3.113 2.771 1.00 35.20 C ATOM 227 NZ LYS A 15 12.423 -3.289 3.128 1.00 22.21 N ATOM 0 H LYS A 15 9.293 -3.228 -1.946 1.00 11.41 H new ATOM 0 HA LYS A 15 9.100 -5.360 -0.014 1.00 24.43 H new ATOM 0 HB2 LYS A 15 7.694 -2.667 -0.078 1.00 2.53 H new ATOM 0 HB3 LYS A 15 7.950 -3.691 1.321 1.00 2.53 H new ATOM 0 HG2 LYS A 15 10.129 -2.292 -0.275 1.00 32.43 H new ATOM 0 HG3 LYS A 15 9.514 -1.784 1.286 1.00 32.43 H new ATOM 0 HD2 LYS A 15 10.305 -4.590 1.370 1.00 41.45 H new ATOM 0 HD3 LYS A 15 11.626 -3.602 0.780 1.00 41.45 H new ATOM 0 HE2 LYS A 15 10.714 -2.063 2.875 1.00 35.20 H new ATOM 0 HE3 LYS A 15 10.368 -3.675 3.469 1.00 35.20 H new ATOM 0 HZ1 LYS A 15 12.581 -2.964 4.103 1.00 22.21 H new ATOM 0 HZ2 LYS A 15 12.679 -4.294 3.053 1.00 22.21 H new ATOM 0 HZ3 LYS A 15 13.013 -2.732 2.478 1.00 22.21 H new ATOM 241 N CYS A 16 6.716 -4.859 -2.113 1.00 71.44 N ATOM 242 CA CYS A 16 5.417 -5.330 -2.578 1.00 35.32 C ATOM 243 C CYS A 16 5.270 -6.831 -2.352 1.00 61.44 C ATOM 244 O CYS A 16 4.188 -7.316 -2.019 1.00 42.13 O ATOM 245 CB CYS A 16 5.234 -5.006 -4.062 1.00 43.33 C ATOM 246 SG CYS A 16 3.645 -5.565 -4.755 1.00 64.43 S ATOM 0 H CYS A 16 7.233 -4.306 -2.797 1.00 71.44 H new ATOM 0 HA CYS A 16 4.646 -4.817 -2.004 1.00 35.32 H new ATOM 0 HB2 CYS A 16 5.320 -3.928 -4.201 1.00 43.33 H new ATOM 0 HB3 CYS A 16 6.046 -5.465 -4.626 1.00 43.33 H new ATOM 251 N GLN A 17 6.365 -7.562 -2.535 1.00 34.02 N ATOM 252 CA GLN A 17 6.358 -9.009 -2.352 1.00 31.20 C ATOM 253 C GLN A 17 5.905 -9.376 -0.943 1.00 62.30 C ATOM 254 O GLN A 17 5.276 -10.413 -0.732 1.00 72.51 O ATOM 255 CB GLN A 17 7.749 -9.585 -2.621 1.00 72.01 C ATOM 256 CG GLN A 17 8.324 -9.183 -3.969 1.00 73.33 C ATOM 257 CD GLN A 17 7.355 -9.419 -5.111 1.00 22.33 C ATOM 258 OE1 GLN A 17 6.777 -10.500 -5.236 1.00 32.15 O ATOM 259 NE2 GLN A 17 7.172 -8.408 -5.951 1.00 62.05 N ATOM 0 H GLN A 17 7.268 -7.176 -2.810 1.00 34.02 H new ATOM 0 HA GLN A 17 5.652 -9.437 -3.064 1.00 31.20 H new ATOM 0 HB2 GLN A 17 8.427 -9.257 -1.834 1.00 72.01 H new ATOM 0 HB3 GLN A 17 7.700 -10.673 -2.566 1.00 72.01 H new ATOM 0 HG2 GLN A 17 8.599 -8.128 -3.943 1.00 73.33 H new ATOM 0 HG3 GLN A 17 9.239 -9.746 -4.152 1.00 73.33 H new ATOM 0 HE21 GLN A 17 7.672 -7.530 -5.809 1.00 62.05 H new ATOM 0 HE22 GLN A 17 6.532 -8.509 -6.738 1.00 62.05 H new ATOM 268 N LEU A 18 6.231 -8.521 0.020 1.00 51.30 N ATOM 269 CA LEU A 18 5.858 -8.755 1.411 1.00 64.23 C ATOM 270 C LEU A 18 4.418 -8.326 1.668 1.00 22.44 C ATOM 271 O LEU A 18 3.997 -7.249 1.251 1.00 41.34 O ATOM 272 CB LEU A 18 6.804 -7.999 2.347 1.00 74.34 C ATOM 273 CG LEU A 18 8.125 -8.696 2.672 1.00 11.12 C ATOM 274 CD1 LEU A 18 7.928 -9.731 3.769 1.00 41.05 C ATOM 275 CD2 LEU A 18 8.708 -9.343 1.424 1.00 61.13 C ATOM 0 H LEU A 18 6.753 -7.659 -0.137 1.00 51.30 H new ATOM 0 HA LEU A 18 5.939 -9.824 1.609 1.00 64.23 H new ATOM 0 HB2 LEU A 18 7.028 -7.030 1.900 1.00 74.34 H new ATOM 0 HB3 LEU A 18 6.279 -7.805 3.282 1.00 74.34 H new ATOM 0 HG LEU A 18 8.830 -7.946 3.031 1.00 11.12 H new ATOM 0 HD11 LEU A 18 8.879 -10.216 3.986 1.00 41.05 H new ATOM 0 HD12 LEU A 18 7.557 -9.241 4.669 1.00 41.05 H new ATOM 0 HD13 LEU A 18 7.207 -10.478 3.439 1.00 41.05 H new ATOM 0 HD21 LEU A 18 9.648 -9.834 1.674 1.00 61.13 H new ATOM 0 HD22 LEU A 18 8.006 -10.080 1.034 1.00 61.13 H new ATOM 0 HD23 LEU A 18 8.888 -8.579 0.668 1.00 61.13 H new ATOM 287 N ALA A 19 3.667 -9.177 2.361 1.00 25.15 N ATOM 288 CA ALA A 19 2.275 -8.884 2.679 1.00 4.11 C ATOM 289 C ALA A 19 2.155 -8.194 4.033 1.00 31.24 C ATOM 290 O ALA A 19 1.233 -7.413 4.262 1.00 12.52 O ATOM 291 CB ALA A 19 1.450 -10.162 2.660 1.00 14.34 C ATOM 0 H ALA A 19 4.000 -10.075 2.713 1.00 25.15 H new ATOM 0 HA ALA A 19 1.889 -8.204 1.919 1.00 4.11 H new ATOM 0 HB1 ALA A 19 0.412 -9.929 2.899 1.00 14.34 H new ATOM 0 HB2 ALA A 19 1.501 -10.614 1.669 1.00 14.34 H new ATOM 0 HB3 ALA A 19 1.844 -10.861 3.398 1.00 14.34 H new ATOM 297 N ASN A 20 3.093 -8.489 4.928 1.00 41.51 N ATOM 298 CA ASN A 20 3.090 -7.897 6.261 1.00 2.31 C ATOM 299 C ASN A 20 3.888 -6.596 6.280 1.00 15.24 C ATOM 300 O ASN A 20 3.749 -5.785 7.196 1.00 75.35 O ATOM 301 CB ASN A 20 3.671 -8.879 7.279 1.00 24.03 C ATOM 302 CG ASN A 20 5.148 -9.140 7.052 1.00 22.25 C ATOM 303 OD1 ASN A 20 5.649 -9.011 5.935 1.00 34.24 O ATOM 304 ND2 ASN A 20 5.853 -9.510 8.115 1.00 30.32 N ATOM 0 H ASN A 20 3.864 -9.134 4.754 1.00 41.51 H new ATOM 0 HA ASN A 20 2.058 -7.674 6.530 1.00 2.31 H new ATOM 0 HB2 ASN A 20 3.525 -8.485 8.285 1.00 24.03 H new ATOM 0 HB3 ASN A 20 3.125 -9.821 7.223 1.00 24.03 H new ATOM 0 HD21 ASN A 20 6.851 -9.700 8.024 1.00 30.32 H new ATOM 0 HD22 ASN A 20 5.396 -9.604 9.022 1.00 30.32 H new ATOM 311 N GLN A 21 4.721 -6.404 5.263 1.00 30.22 N ATOM 312 CA GLN A 21 5.541 -5.203 5.163 1.00 14.55 C ATOM 313 C GLN A 21 4.711 -4.016 4.682 1.00 34.13 C ATOM 314 O GLN A 21 4.818 -2.912 5.216 1.00 23.45 O ATOM 315 CB GLN A 21 6.715 -5.438 4.212 1.00 3.32 C ATOM 316 CG GLN A 21 7.739 -4.314 4.220 1.00 3.33 C ATOM 317 CD GLN A 21 8.772 -4.474 5.318 1.00 3.40 C ATOM 318 OE1 GLN A 21 9.179 -5.589 5.646 1.00 3.31 O ATOM 319 NE2 GLN A 21 9.204 -3.357 5.893 1.00 63.03 N ATOM 0 H GLN A 21 4.846 -7.065 4.496 1.00 30.22 H new ATOM 0 HA GLN A 21 5.928 -4.975 6.156 1.00 14.55 H new ATOM 0 HB2 GLN A 21 7.210 -6.371 4.482 1.00 3.32 H new ATOM 0 HB3 GLN A 21 6.332 -5.562 3.199 1.00 3.32 H new ATOM 0 HG2 GLN A 21 8.243 -4.280 3.254 1.00 3.33 H new ATOM 0 HG3 GLN A 21 7.226 -3.361 4.345 1.00 3.33 H new ATOM 0 HE21 GLN A 21 8.840 -2.454 5.590 1.00 63.03 H new ATOM 0 HE22 GLN A 21 9.900 -3.403 6.637 1.00 63.03 H new ATOM 328 N CYS A 22 3.884 -4.252 3.669 1.00 10.13 N ATOM 329 CA CYS A 22 3.036 -3.204 3.114 1.00 12.32 C ATOM 330 C CYS A 22 2.084 -2.656 4.174 1.00 52.41 C ATOM 331 O CYS A 22 2.149 -1.482 4.533 1.00 4.22 O ATOM 332 CB CYS A 22 2.238 -3.741 1.924 1.00 14.33 C ATOM 333 SG CYS A 22 2.722 -3.026 0.320 1.00 52.01 S ATOM 0 H CYS A 22 3.783 -5.160 3.216 1.00 10.13 H new ATOM 0 HA CYS A 22 3.679 -2.392 2.774 1.00 12.32 H new ATOM 0 HB2 CYS A 22 2.358 -4.823 1.878 1.00 14.33 H new ATOM 0 HB3 CYS A 22 1.179 -3.545 2.092 1.00 14.33 H new ATOM 338 N ASN A 23 1.200 -3.516 4.669 1.00 42.13 N ATOM 339 CA ASN A 23 0.235 -3.119 5.686 1.00 35.14 C ATOM 340 C ASN A 23 0.937 -2.493 6.888 1.00 2.23 C ATOM 341 O ASN A 23 0.365 -1.657 7.588 1.00 11.01 O ATOM 342 CB ASN A 23 -0.589 -4.327 6.136 1.00 34.03 C ATOM 343 CG ASN A 23 0.073 -5.091 7.268 1.00 51.34 C ATOM 344 OD1 ASN A 23 1.156 -5.652 7.101 1.00 53.21 O ATOM 345 ND2 ASN A 23 -0.577 -5.114 8.425 1.00 55.12 N ATOM 0 H ASN A 23 1.132 -4.492 4.382 1.00 42.13 H new ATOM 0 HA ASN A 23 -0.431 -2.375 5.248 1.00 35.14 H new ATOM 0 HB2 ASN A 23 -1.575 -3.991 6.456 1.00 34.03 H new ATOM 0 HB3 ASN A 23 -0.739 -4.996 5.289 1.00 34.03 H new ATOM 0 HD21 ASN A 23 -0.181 -5.611 9.223 1.00 55.12 H new ATOM 0 HD22 ASN A 23 -1.472 -4.634 8.517 1.00 55.12 H new ATOM 352 N TYR A 24 2.179 -2.903 7.120 1.00 70.03 N ATOM 353 CA TYR A 24 2.959 -2.384 8.237 1.00 11.10 C ATOM 354 C TYR A 24 3.325 -0.920 8.012 1.00 4.10 C ATOM 355 O TYR A 24 3.129 -0.077 8.888 1.00 51.02 O ATOM 356 CB TYR A 24 4.229 -3.215 8.429 1.00 41.44 C ATOM 357 CG TYR A 24 5.221 -2.592 9.385 1.00 63.14 C ATOM 358 CD1 TYR A 24 4.840 -2.221 10.669 1.00 75.44 C ATOM 359 CD2 TYR A 24 6.540 -2.373 9.004 1.00 33.31 C ATOM 360 CE1 TYR A 24 5.743 -1.651 11.545 1.00 11.05 C ATOM 361 CE2 TYR A 24 7.449 -1.806 9.875 1.00 42.03 C ATOM 362 CZ TYR A 24 7.047 -1.446 11.144 1.00 35.31 C ATOM 363 OH TYR A 24 7.949 -0.878 12.014 1.00 61.52 O ATOM 0 H TYR A 24 2.667 -3.593 6.549 1.00 70.03 H new ATOM 0 HA TYR A 24 2.348 -2.453 9.137 1.00 11.10 H new ATOM 0 HB2 TYR A 24 3.954 -4.204 8.797 1.00 41.44 H new ATOM 0 HB3 TYR A 24 4.710 -3.357 7.461 1.00 41.44 H new ATOM 0 HD1 TYR A 24 3.820 -2.381 10.987 1.00 75.44 H new ATOM 0 HD2 TYR A 24 6.859 -2.651 8.010 1.00 33.31 H new ATOM 0 HE1 TYR A 24 5.430 -1.367 12.539 1.00 11.05 H new ATOM 0 HE2 TYR A 24 8.471 -1.645 9.564 1.00 42.03 H new ATOM 0 HH TYR A 24 8.823 -0.804 11.577 1.00 61.52 H new ATOM 373 N ASP A 25 3.858 -0.625 6.831 1.00 10.14 N ATOM 374 CA ASP A 25 4.251 0.738 6.488 1.00 63.51 C ATOM 375 C ASP A 25 3.026 1.630 6.322 1.00 12.30 C ATOM 376 O ASP A 25 3.080 2.832 6.588 1.00 14.13 O ATOM 377 CB ASP A 25 5.080 0.744 5.203 1.00 74.22 C ATOM 378 CG ASP A 25 5.924 1.995 5.065 1.00 65.05 C ATOM 379 OD1 ASP A 25 5.391 3.099 5.302 1.00 44.24 O ATOM 380 OD2 ASP A 25 7.118 1.870 4.720 1.00 32.54 O ATOM 0 H ASP A 25 4.028 -1.311 6.095 1.00 10.14 H new ATOM 0 HA ASP A 25 4.857 1.132 7.304 1.00 63.51 H new ATOM 0 HB2 ASP A 25 5.729 -0.132 5.188 1.00 74.22 H new ATOM 0 HB3 ASP A 25 4.414 0.662 4.344 1.00 74.22 H new ATOM 385 N CYS A 26 1.922 1.037 5.880 1.00 53.21 N ATOM 386 CA CYS A 26 0.683 1.778 5.677 1.00 31.20 C ATOM 387 C CYS A 26 -0.006 2.061 7.008 1.00 12.22 C ATOM 388 O CYS A 26 -0.327 3.208 7.323 1.00 75.33 O ATOM 389 CB CYS A 26 -0.258 0.996 4.759 1.00 73.10 C ATOM 390 SG CYS A 26 0.269 0.954 3.015 1.00 33.44 S ATOM 0 H CYS A 26 1.860 0.044 5.655 1.00 53.21 H new ATOM 0 HA CYS A 26 0.931 2.730 5.207 1.00 31.20 H new ATOM 0 HB2 CYS A 26 -0.341 -0.027 5.127 1.00 73.10 H new ATOM 0 HB3 CYS A 26 -1.253 1.437 4.816 1.00 73.10 H new ATOM 395 N LYS A 27 -0.231 1.009 7.788 1.00 63.20 N ATOM 396 CA LYS A 27 -0.880 1.142 9.087 1.00 43.35 C ATOM 397 C LYS A 27 0.008 1.908 10.063 1.00 73.43 C ATOM 398 O LYS A 27 -0.437 2.307 11.139 1.00 25.45 O ATOM 399 CB LYS A 27 -1.213 -0.238 9.657 1.00 3.41 C ATOM 400 CG LYS A 27 -2.294 -0.972 8.883 1.00 4.23 C ATOM 401 CD LYS A 27 -3.247 -1.702 9.814 1.00 54.31 C ATOM 402 CE LYS A 27 -2.517 -2.720 10.676 1.00 10.50 C ATOM 403 NZ LYS A 27 -3.372 -3.896 10.991 1.00 72.42 N ATOM 0 H LYS A 27 0.027 0.053 7.542 1.00 63.20 H new ATOM 0 HA LYS A 27 -1.804 1.703 8.948 1.00 43.35 H new ATOM 0 HB2 LYS A 27 -0.308 -0.846 9.666 1.00 3.41 H new ATOM 0 HB3 LYS A 27 -1.532 -0.126 10.693 1.00 3.41 H new ATOM 0 HG2 LYS A 27 -2.852 -0.262 8.273 1.00 4.23 H new ATOM 0 HG3 LYS A 27 -1.833 -1.685 8.200 1.00 4.23 H new ATOM 0 HD2 LYS A 27 -3.756 -0.981 10.454 1.00 54.31 H new ATOM 0 HD3 LYS A 27 -4.015 -2.205 9.227 1.00 54.31 H new ATOM 0 HE2 LYS A 27 -1.617 -3.054 10.160 1.00 10.50 H new ATOM 0 HE3 LYS A 27 -2.196 -2.246 11.603 1.00 10.50 H new ATOM 0 HZ1 LYS A 27 -2.837 -4.566 11.580 1.00 72.42 H new ATOM 0 HZ2 LYS A 27 -4.219 -3.581 11.506 1.00 72.42 H new ATOM 0 HZ3 LYS A 27 -3.658 -4.364 10.107 1.00 72.42 H new ATOM 417 N LEU A 28 1.263 2.110 9.679 1.00 23.12 N ATOM 418 CA LEU A 28 2.214 2.830 10.520 1.00 32.30 C ATOM 419 C LEU A 28 1.998 4.336 10.420 1.00 60.34 C ATOM 420 O LEU A 28 1.674 4.995 11.408 1.00 22.45 O ATOM 421 CB LEU A 28 3.648 2.480 10.118 1.00 21.02 C ATOM 422 CG LEU A 28 4.743 3.385 10.682 1.00 12.00 C ATOM 423 CD1 LEU A 28 5.936 2.559 11.137 1.00 22.11 C ATOM 424 CD2 LEU A 28 5.169 4.416 9.647 1.00 3.01 C ATOM 0 H LEU A 28 1.646 1.786 8.791 1.00 23.12 H new ATOM 0 HA LEU A 28 2.049 2.526 11.554 1.00 32.30 H new ATOM 0 HB2 LEU A 28 3.853 1.457 10.432 1.00 21.02 H new ATOM 0 HB3 LEU A 28 3.714 2.498 9.030 1.00 21.02 H new ATOM 0 HG LEU A 28 4.342 3.913 11.547 1.00 12.00 H new ATOM 0 HD11 LEU A 28 6.706 3.220 11.536 1.00 22.11 H new ATOM 0 HD12 LEU A 28 5.621 1.861 11.912 1.00 22.11 H new ATOM 0 HD13 LEU A 28 6.338 2.003 10.290 1.00 22.11 H new ATOM 0 HD21 LEU A 28 5.949 5.051 10.066 1.00 3.01 H new ATOM 0 HD22 LEU A 28 5.552 3.907 8.763 1.00 3.01 H new ATOM 0 HD23 LEU A 28 4.311 5.029 9.370 1.00 3.01 H new ATOM 436 N ASP A 29 2.178 4.876 9.219 1.00 71.54 N ATOM 437 CA ASP A 29 2.000 6.304 8.987 1.00 0.14 C ATOM 438 C ASP A 29 0.590 6.603 8.488 1.00 62.31 C ATOM 439 O ASP A 29 -0.107 7.456 9.035 1.00 5.43 O ATOM 440 CB ASP A 29 3.030 6.811 7.978 1.00 45.32 C ATOM 441 CG ASP A 29 4.172 7.557 8.639 1.00 23.15 C ATOM 442 OD1 ASP A 29 3.901 8.390 9.530 1.00 23.34 O ATOM 443 OD2 ASP A 29 5.338 7.307 8.269 1.00 71.32 O ATOM 0 H ASP A 29 2.447 4.345 8.391 1.00 71.54 H new ATOM 0 HA ASP A 29 2.147 6.821 9.935 1.00 0.14 H new ATOM 0 HB2 ASP A 29 3.429 5.967 7.416 1.00 45.32 H new ATOM 0 HB3 ASP A 29 2.538 7.468 7.261 1.00 45.32 H new ATOM 448 N LYS A 30 0.176 5.893 7.444 1.00 1.10 N ATOM 449 CA LYS A 30 -1.151 6.080 6.869 1.00 71.31 C ATOM 450 C LYS A 30 -2.230 5.542 7.804 1.00 53.31 C ATOM 451 O LYS A 30 -3.421 5.771 7.590 1.00 22.34 O ATOM 452 CB LYS A 30 -1.244 5.382 5.511 1.00 54.12 C ATOM 453 CG LYS A 30 -0.011 5.570 4.644 1.00 12.15 C ATOM 454 CD LYS A 30 0.325 7.041 4.464 1.00 12.22 C ATOM 455 CE LYS A 30 -0.808 7.791 3.781 1.00 0.51 C ATOM 456 NZ LYS A 30 -0.345 9.077 3.190 1.00 44.23 N ATOM 0 H LYS A 30 0.741 5.182 6.979 1.00 1.10 H new ATOM 0 HA LYS A 30 -1.313 7.149 6.733 1.00 71.31 H new ATOM 0 HB2 LYS A 30 -1.407 4.316 5.670 1.00 54.12 H new ATOM 0 HB3 LYS A 30 -2.115 5.761 4.976 1.00 54.12 H new ATOM 0 HG2 LYS A 30 0.836 5.055 5.098 1.00 12.15 H new ATOM 0 HG3 LYS A 30 -0.177 5.112 3.669 1.00 12.15 H new ATOM 0 HD2 LYS A 30 0.527 7.491 5.436 1.00 12.22 H new ATOM 0 HD3 LYS A 30 1.236 7.138 3.873 1.00 12.22 H new ATOM 0 HE2 LYS A 30 -1.238 7.166 2.998 1.00 0.51 H new ATOM 0 HE3 LYS A 30 -1.601 7.988 4.503 1.00 0.51 H new ATOM 0 HZ1 LYS A 30 -1.156 9.717 3.073 1.00 44.23 H new ATOM 0 HZ2 LYS A 30 0.355 9.517 3.821 1.00 44.23 H new ATOM 0 HZ3 LYS A 30 0.090 8.896 2.263 1.00 44.23 H new ATOM 470 N HIS A 31 -1.806 4.829 8.842 1.00 23.42 N ATOM 471 CA HIS A 31 -2.736 4.260 9.811 1.00 64.20 C ATOM 472 C HIS A 31 -3.845 3.484 9.108 1.00 74.35 C ATOM 473 O HIS A 31 -4.961 3.378 9.617 1.00 22.22 O ATOM 474 CB HIS A 31 -3.340 5.365 10.677 1.00 11.15 C ATOM 475 CG HIS A 31 -2.336 6.068 11.538 1.00 2.43 C ATOM 476 ND1 HIS A 31 -1.859 7.332 11.259 1.00 33.14 N ATOM 477 CD2 HIS A 31 -1.719 5.678 12.678 1.00 22.00 C ATOM 478 CE1 HIS A 31 -0.991 7.687 12.190 1.00 54.33 C ATOM 479 NE2 HIS A 31 -0.888 6.702 13.063 1.00 62.55 N ATOM 0 H HIS A 31 -0.824 4.631 9.034 1.00 23.42 H new ATOM 0 HA HIS A 31 -2.183 3.570 10.449 1.00 64.20 H new ATOM 0 HB2 HIS A 31 -3.828 6.095 10.031 1.00 11.15 H new ATOM 0 HB3 HIS A 31 -4.114 4.935 11.313 1.00 11.15 H new ATOM 0 HD2 HIS A 31 -1.855 4.737 13.190 1.00 22.00 H new ATOM 0 HE1 HIS A 31 -0.456 8.624 12.230 1.00 54.33 H new ATOM 0 HE2 HIS A 31 -0.289 6.701 13.889 1.00 62.55 H new ATOM 487 N ALA A 32 -3.532 2.944 7.934 1.00 1.15 N ATOM 488 CA ALA A 32 -4.502 2.178 7.163 1.00 71.32 C ATOM 489 C ALA A 32 -4.980 0.956 7.941 1.00 50.42 C ATOM 490 O ALA A 32 -4.766 0.855 9.148 1.00 33.22 O ATOM 491 CB ALA A 32 -3.901 1.756 5.830 1.00 20.14 C ATOM 0 H ALA A 32 -2.614 3.023 7.497 1.00 1.15 H new ATOM 0 HA ALA A 32 -5.365 2.816 6.974 1.00 71.32 H new ATOM 0 HB1 ALA A 32 -4.636 1.184 5.264 1.00 20.14 H new ATOM 0 HB2 ALA A 32 -3.615 2.642 5.263 1.00 20.14 H new ATOM 0 HB3 ALA A 32 -3.020 1.139 6.007 1.00 20.14 H new ATOM 497 N ARG A 33 -5.628 0.031 7.240 1.00 0.14 N ATOM 498 CA ARG A 33 -6.138 -1.183 7.866 1.00 52.03 C ATOM 499 C ARG A 33 -5.750 -2.416 7.056 1.00 72.13 C ATOM 500 O ARG A 33 -5.393 -3.453 7.616 1.00 14.03 O ATOM 501 CB ARG A 33 -7.659 -1.110 8.007 1.00 51.21 C ATOM 502 CG ARG A 33 -8.161 0.237 8.503 1.00 70.21 C ATOM 503 CD ARG A 33 -7.711 0.507 9.930 1.00 20.14 C ATOM 504 NE ARG A 33 -8.675 0.013 10.911 1.00 63.34 N ATOM 505 CZ ARG A 33 -8.721 0.431 12.171 1.00 33.20 C ATOM 506 NH1 ARG A 33 -7.865 1.347 12.601 1.00 73.11 N ATOM 507 NH2 ARG A 33 -9.628 -0.066 13.002 1.00 30.22 N ATOM 0 H ARG A 33 -5.812 0.099 6.239 1.00 0.14 H new ATOM 0 HA ARG A 33 -5.692 -1.265 8.857 1.00 52.03 H new ATOM 0 HB2 ARG A 33 -8.116 -1.325 7.041 1.00 51.21 H new ATOM 0 HB3 ARG A 33 -7.989 -1.887 8.696 1.00 51.21 H new ATOM 0 HG2 ARG A 33 -7.793 1.027 7.849 1.00 70.21 H new ATOM 0 HG3 ARG A 33 -9.250 0.262 8.452 1.00 70.21 H new ATOM 0 HD2 ARG A 33 -6.744 0.033 10.101 1.00 20.14 H new ATOM 0 HD3 ARG A 33 -7.569 1.579 10.069 1.00 20.14 H new ATOM 0 HE ARG A 33 -9.349 -0.691 10.612 1.00 63.34 H new ATOM 0 HH11 ARG A 33 -7.168 1.733 11.964 1.00 73.11 H new ATOM 0 HH12 ARG A 33 -7.903 1.666 13.569 1.00 73.11 H new ATOM 0 HH21 ARG A 33 -10.290 -0.769 12.673 1.00 30.22 H new ATOM 0 HH22 ARG A 33 -9.663 0.255 13.970 1.00 30.22 H new ATOM 521 N SER A 34 -5.825 -2.297 5.734 1.00 64.34 N ATOM 522 CA SER A 34 -5.486 -3.404 4.846 1.00 0.40 C ATOM 523 C SER A 34 -4.433 -2.980 3.827 1.00 3.45 C ATOM 524 O SER A 34 -4.486 -3.370 2.662 1.00 53.01 O ATOM 525 CB SER A 34 -6.737 -3.906 4.123 1.00 21.54 C ATOM 526 OG SER A 34 -6.574 -5.248 3.696 1.00 41.52 O ATOM 0 H SER A 34 -6.117 -1.446 5.254 1.00 64.34 H new ATOM 0 HA SER A 34 -5.076 -4.211 5.452 1.00 0.40 H new ATOM 0 HB2 SER A 34 -7.598 -3.834 4.787 1.00 21.54 H new ATOM 0 HB3 SER A 34 -6.944 -3.270 3.263 1.00 21.54 H new ATOM 0 HG SER A 34 -5.765 -5.321 3.148 1.00 41.52 H new ATOM 532 N GLY A 35 -3.473 -2.175 4.277 1.00 62.03 N ATOM 533 CA GLY A 35 -2.421 -1.711 3.392 1.00 3.22 C ATOM 534 C GLY A 35 -1.766 -2.843 2.626 1.00 44.42 C ATOM 535 O GLY A 35 -1.147 -3.726 3.219 1.00 3.53 O ATOM 0 H GLY A 35 -3.406 -1.837 5.237 1.00 62.03 H new ATOM 0 HA2 GLY A 35 -2.835 -0.991 2.686 1.00 3.22 H new ATOM 0 HA3 GLY A 35 -1.665 -1.186 3.976 1.00 3.22 H new ATOM 539 N GLU A 36 -1.903 -2.818 1.304 1.00 10.32 N ATOM 540 CA GLU A 36 -1.321 -3.851 0.456 1.00 21.12 C ATOM 541 C GLU A 36 -1.006 -3.303 -0.933 1.00 2.41 C ATOM 542 O GLU A 36 -1.468 -2.225 -1.307 1.00 1.34 O ATOM 543 CB GLU A 36 -2.274 -5.043 0.341 1.00 70.32 C ATOM 544 CG GLU A 36 -1.563 -6.383 0.250 1.00 31.31 C ATOM 545 CD GLU A 36 -0.640 -6.635 1.426 1.00 15.03 C ATOM 546 OE1 GLU A 36 0.543 -6.243 1.348 1.00 52.43 O ATOM 547 OE2 GLU A 36 -1.101 -7.226 2.426 1.00 52.33 O ATOM 0 H GLU A 36 -2.412 -2.094 0.797 1.00 10.32 H new ATOM 0 HA GLU A 36 -0.390 -4.181 0.917 1.00 21.12 H new ATOM 0 HB2 GLU A 36 -2.938 -5.051 1.205 1.00 70.32 H new ATOM 0 HB3 GLU A 36 -2.901 -4.913 -0.541 1.00 70.32 H new ATOM 0 HG2 GLU A 36 -2.304 -7.180 0.197 1.00 31.31 H new ATOM 0 HG3 GLU A 36 -0.987 -6.422 -0.674 1.00 31.31 H new ATOM 554 N CYS A 37 -0.215 -4.052 -1.693 1.00 22.04 N ATOM 555 CA CYS A 37 0.165 -3.643 -3.040 1.00 13.15 C ATOM 556 C CYS A 37 -0.621 -4.425 -4.088 1.00 41.21 C ATOM 557 O CYS A 37 -1.046 -5.554 -3.845 1.00 61.40 O ATOM 558 CB CYS A 37 1.666 -3.848 -3.254 1.00 3.25 C ATOM 559 SG CYS A 37 2.153 -5.586 -3.491 1.00 35.40 S ATOM 0 H CYS A 37 0.176 -4.947 -1.399 1.00 22.04 H new ATOM 0 HA CYS A 37 -0.069 -2.584 -3.151 1.00 13.15 H new ATOM 0 HB2 CYS A 37 1.980 -3.272 -4.125 1.00 3.25 H new ATOM 0 HB3 CYS A 37 2.203 -3.445 -2.395 1.00 3.25 H new ATOM 564 N PHE A 38 -0.809 -3.817 -5.254 1.00 12.35 N ATOM 565 CA PHE A 38 -1.544 -4.455 -6.339 1.00 54.30 C ATOM 566 C PHE A 38 -1.316 -3.719 -7.657 1.00 14.10 C ATOM 567 O PHE A 38 -1.004 -2.529 -7.670 1.00 2.44 O ATOM 568 CB PHE A 38 -3.039 -4.496 -6.017 1.00 60.02 C ATOM 569 CG PHE A 38 -3.488 -5.798 -5.417 1.00 2.04 C ATOM 570 CD1 PHE A 38 -3.270 -6.994 -6.081 1.00 5.42 C ATOM 571 CD2 PHE A 38 -4.127 -5.825 -4.188 1.00 34.03 C ATOM 572 CE1 PHE A 38 -3.680 -8.193 -5.530 1.00 64.55 C ATOM 573 CE2 PHE A 38 -4.540 -7.022 -3.632 1.00 53.23 C ATOM 574 CZ PHE A 38 -4.317 -8.207 -4.305 1.00 13.20 C ATOM 0 H PHE A 38 -0.462 -2.883 -5.472 1.00 12.35 H new ATOM 0 HA PHE A 38 -1.174 -5.475 -6.444 1.00 54.30 H new ATOM 0 HB2 PHE A 38 -3.276 -3.686 -5.327 1.00 60.02 H new ATOM 0 HB3 PHE A 38 -3.604 -4.312 -6.931 1.00 60.02 H new ATOM 0 HD1 PHE A 38 -2.774 -6.989 -7.040 1.00 5.42 H new ATOM 0 HD2 PHE A 38 -4.305 -4.901 -3.658 1.00 34.03 H new ATOM 0 HE1 PHE A 38 -3.502 -9.119 -6.057 1.00 64.55 H new ATOM 0 HE2 PHE A 38 -5.036 -7.030 -2.673 1.00 53.23 H new ATOM 0 HZ PHE A 38 -4.640 -9.143 -3.874 1.00 13.20 H new ATOM 584 N TYR A 39 -1.476 -4.436 -8.763 1.00 34.42 N ATOM 585 CA TYR A 39 -1.286 -3.853 -10.086 1.00 21.52 C ATOM 586 C TYR A 39 -2.230 -2.675 -10.304 1.00 10.34 C ATOM 587 O TYR A 39 -3.371 -2.686 -9.840 1.00 42.52 O ATOM 588 CB TYR A 39 -1.512 -4.909 -11.169 1.00 71.34 C ATOM 589 CG TYR A 39 -2.892 -5.530 -11.131 1.00 5.13 C ATOM 590 CD1 TYR A 39 -3.977 -4.893 -11.719 1.00 21.12 C ATOM 591 CD2 TYR A 39 -3.107 -6.752 -10.508 1.00 20.32 C ATOM 592 CE1 TYR A 39 -5.239 -5.456 -11.686 1.00 43.30 C ATOM 593 CE2 TYR A 39 -4.365 -7.323 -10.472 1.00 32.25 C ATOM 594 CZ TYR A 39 -5.428 -6.670 -11.061 1.00 22.35 C ATOM 595 OH TYR A 39 -6.682 -7.235 -11.027 1.00 41.21 O ATOM 0 H TYR A 39 -1.737 -5.422 -8.770 1.00 34.42 H new ATOM 0 HA TYR A 39 -0.260 -3.489 -10.150 1.00 21.52 H new ATOM 0 HB2 TYR A 39 -1.354 -4.454 -12.147 1.00 71.34 H new ATOM 0 HB3 TYR A 39 -0.766 -5.696 -11.059 1.00 71.34 H new ATOM 0 HD1 TYR A 39 -3.832 -3.942 -12.210 1.00 21.12 H new ATOM 0 HD2 TYR A 39 -2.278 -7.265 -10.044 1.00 20.32 H new ATOM 0 HE1 TYR A 39 -6.073 -4.947 -12.147 1.00 43.30 H new ATOM 0 HE2 TYR A 39 -4.515 -8.275 -9.985 1.00 32.25 H new ATOM 0 HH TYR A 39 -6.643 -8.090 -10.550 1.00 41.21 H new ATOM 605 N ASP A 40 -1.746 -1.661 -11.012 1.00 2.01 N ATOM 606 CA ASP A 40 -2.546 -0.475 -11.293 1.00 44.32 C ATOM 607 C ASP A 40 -2.985 -0.449 -12.754 1.00 3.31 C ATOM 608 O ASP A 40 -2.725 -1.388 -13.506 1.00 4.40 O ATOM 609 CB ASP A 40 -1.752 0.791 -10.964 1.00 62.00 C ATOM 610 CG ASP A 40 -0.353 0.766 -11.547 1.00 40.01 C ATOM 611 OD1 ASP A 40 -0.228 0.639 -12.783 1.00 11.13 O ATOM 612 OD2 ASP A 40 0.617 0.871 -10.767 1.00 62.30 O ATOM 0 H ASP A 40 -0.804 -1.636 -11.402 1.00 2.01 H new ATOM 0 HA ASP A 40 -3.436 -0.510 -10.665 1.00 44.32 H new ATOM 0 HB2 ASP A 40 -2.286 1.661 -11.346 1.00 62.00 H new ATOM 0 HB3 ASP A 40 -1.689 0.906 -9.882 1.00 62.00 H new ATOM 617 N GLU A 41 -3.652 0.631 -13.147 1.00 32.03 N ATOM 618 CA GLU A 41 -4.129 0.777 -14.517 1.00 51.05 C ATOM 619 C GLU A 41 -2.959 0.868 -15.494 1.00 12.04 C ATOM 620 O GLU A 41 -3.115 0.633 -16.692 1.00 12.44 O ATOM 621 CB GLU A 41 -5.012 2.020 -14.645 1.00 23.32 C ATOM 622 CG GLU A 41 -4.255 3.325 -14.460 1.00 73.51 C ATOM 623 CD GLU A 41 -5.164 4.538 -14.512 1.00 75.33 C ATOM 624 OE1 GLU A 41 -6.058 4.572 -15.384 1.00 0.20 O ATOM 625 OE2 GLU A 41 -4.982 5.452 -13.682 1.00 50.41 O ATOM 0 H GLU A 41 -3.874 1.417 -12.537 1.00 32.03 H new ATOM 0 HA GLU A 41 -4.719 -0.105 -14.764 1.00 51.05 H new ATOM 0 HB2 GLU A 41 -5.485 2.020 -15.627 1.00 23.32 H new ATOM 0 HB3 GLU A 41 -5.811 1.965 -13.906 1.00 23.32 H new ATOM 0 HG2 GLU A 41 -3.734 3.306 -13.503 1.00 73.51 H new ATOM 0 HG3 GLU A 41 -3.494 3.412 -15.235 1.00 73.51 H new ATOM 632 N LYS A 42 -1.787 1.213 -14.972 1.00 60.41 N ATOM 633 CA LYS A 42 -0.589 1.335 -15.795 1.00 4.01 C ATOM 634 C LYS A 42 0.218 0.041 -15.777 1.00 45.13 C ATOM 635 O LYS A 42 1.419 0.044 -16.048 1.00 12.42 O ATOM 636 CB LYS A 42 0.277 2.496 -15.300 1.00 63.30 C ATOM 637 CG LYS A 42 -0.486 3.798 -15.136 1.00 33.01 C ATOM 638 CD LYS A 42 -0.973 4.332 -16.473 1.00 11.13 C ATOM 639 CE LYS A 42 -1.782 5.609 -16.301 1.00 70.35 C ATOM 640 NZ LYS A 42 -2.043 6.279 -17.607 1.00 21.54 N ATOM 0 H LYS A 42 -1.641 1.413 -13.983 1.00 60.41 H new ATOM 0 HA LYS A 42 -0.901 1.533 -16.820 1.00 4.01 H new ATOM 0 HB2 LYS A 42 0.723 2.223 -14.344 1.00 63.30 H new ATOM 0 HB3 LYS A 42 1.097 2.651 -16.001 1.00 63.30 H new ATOM 0 HG2 LYS A 42 -1.338 3.641 -14.474 1.00 33.01 H new ATOM 0 HG3 LYS A 42 0.156 4.539 -14.659 1.00 33.01 H new ATOM 0 HD2 LYS A 42 -0.119 4.526 -17.122 1.00 11.13 H new ATOM 0 HD3 LYS A 42 -1.584 3.577 -16.967 1.00 11.13 H new ATOM 0 HE2 LYS A 42 -2.730 5.376 -15.816 1.00 70.35 H new ATOM 0 HE3 LYS A 42 -1.246 6.293 -15.642 1.00 70.35 H new ATOM 0 HZ1 LYS A 42 -2.597 7.145 -17.448 1.00 21.54 H new ATOM 0 HZ2 LYS A 42 -1.139 6.524 -18.058 1.00 21.54 H new ATOM 0 HZ3 LYS A 42 -2.576 5.636 -18.227 1.00 21.54 H new ATOM 654 N ARG A 43 -0.449 -1.063 -15.458 1.00 74.12 N ATOM 655 CA ARG A 43 0.206 -2.364 -15.407 1.00 24.44 C ATOM 656 C ARG A 43 1.447 -2.313 -14.519 1.00 61.01 C ATOM 657 O ARG A 43 2.403 -3.058 -14.729 1.00 4.43 O ATOM 658 CB ARG A 43 0.592 -2.821 -16.814 1.00 74.13 C ATOM 659 CG ARG A 43 -0.594 -3.262 -17.657 1.00 43.04 C ATOM 660 CD ARG A 43 -1.142 -2.114 -18.491 1.00 73.53 C ATOM 661 NE ARG A 43 -0.211 -1.705 -19.539 1.00 63.53 N ATOM 662 CZ ARG A 43 -0.009 -2.401 -20.653 1.00 44.24 C ATOM 663 NH1 ARG A 43 -0.668 -3.532 -20.863 1.00 1.24 N ATOM 664 NH2 ARG A 43 0.855 -1.964 -21.561 1.00 42.43 N ATOM 0 H ARG A 43 -1.443 -1.082 -15.231 1.00 74.12 H new ATOM 0 HA ARG A 43 -0.497 -3.080 -14.981 1.00 24.44 H new ATOM 0 HB2 ARG A 43 1.106 -2.006 -17.323 1.00 74.13 H new ATOM 0 HB3 ARG A 43 1.300 -3.646 -16.738 1.00 74.13 H new ATOM 0 HG2 ARG A 43 -0.292 -4.078 -18.313 1.00 43.04 H new ATOM 0 HG3 ARG A 43 -1.379 -3.649 -17.008 1.00 43.04 H new ATOM 0 HD2 ARG A 43 -2.088 -2.414 -18.943 1.00 73.53 H new ATOM 0 HD3 ARG A 43 -1.354 -1.264 -17.843 1.00 73.53 H new ATOM 0 HE ARG A 43 0.312 -0.839 -19.409 1.00 63.53 H new ATOM 0 HH11 ARG A 43 -1.333 -3.871 -20.168 1.00 1.24 H new ATOM 0 HH12 ARG A 43 -0.510 -4.063 -21.719 1.00 1.24 H new ATOM 0 HH21 ARG A 43 1.364 -1.094 -21.404 1.00 42.43 H new ATOM 0 HH22 ARG A 43 1.010 -2.498 -22.416 1.00 42.43 H new ATOM 678 N ASN A 44 1.424 -1.427 -13.529 1.00 35.54 N ATOM 679 CA ASN A 44 2.546 -1.278 -12.610 1.00 42.52 C ATOM 680 C ASN A 44 2.168 -1.744 -11.207 1.00 54.44 C ATOM 681 O ASN A 44 0.998 -1.702 -10.822 1.00 22.43 O ATOM 682 CB ASN A 44 3.007 0.181 -12.568 1.00 60.52 C ATOM 683 CG ASN A 44 3.971 0.514 -13.690 1.00 52.33 C ATOM 684 OD1 ASN A 44 4.478 -0.375 -14.374 1.00 74.35 O ATOM 685 ND2 ASN A 44 4.228 1.803 -13.885 1.00 63.14 N ATOM 0 H ASN A 44 0.640 -0.801 -13.343 1.00 35.54 H new ATOM 0 HA ASN A 44 3.364 -1.901 -12.972 1.00 42.52 H new ATOM 0 HB2 ASN A 44 2.138 0.836 -12.633 1.00 60.52 H new ATOM 0 HB3 ASN A 44 3.486 0.381 -11.609 1.00 60.52 H new ATOM 0 HD21 ASN A 44 4.868 2.089 -14.626 1.00 63.14 H new ATOM 0 HD22 ASN A 44 3.785 2.506 -13.294 1.00 63.14 H new ATOM 692 N LEU A 45 3.164 -2.184 -10.447 1.00 75.14 N ATOM 693 CA LEU A 45 2.937 -2.657 -9.087 1.00 31.15 C ATOM 694 C LEU A 45 3.300 -1.581 -8.068 1.00 44.41 C ATOM 695 O LEU A 45 4.408 -1.045 -8.087 1.00 55.21 O ATOM 696 CB LEU A 45 3.754 -3.922 -8.822 1.00 24.35 C ATOM 697 CG LEU A 45 3.842 -4.919 -9.978 1.00 11.20 C ATOM 698 CD1 LEU A 45 4.816 -6.038 -9.645 1.00 60.43 C ATOM 699 CD2 LEU A 45 2.466 -5.484 -10.301 1.00 30.34 C ATOM 0 H LEU A 45 4.137 -2.223 -10.750 1.00 75.14 H new ATOM 0 HA LEU A 45 1.877 -2.888 -8.982 1.00 31.15 H new ATOM 0 HB2 LEU A 45 4.766 -3.626 -8.546 1.00 24.35 H new ATOM 0 HB3 LEU A 45 3.326 -4.433 -7.960 1.00 24.35 H new ATOM 0 HG LEU A 45 4.212 -4.394 -10.858 1.00 11.20 H new ATOM 0 HD11 LEU A 45 4.865 -6.738 -10.479 1.00 60.43 H new ATOM 0 HD12 LEU A 45 5.805 -5.618 -9.465 1.00 60.43 H new ATOM 0 HD13 LEU A 45 4.476 -6.562 -8.752 1.00 60.43 H new ATOM 0 HD21 LEU A 45 2.548 -6.192 -11.126 1.00 30.34 H new ATOM 0 HD22 LEU A 45 2.067 -5.994 -9.424 1.00 30.34 H new ATOM 0 HD23 LEU A 45 1.797 -4.672 -10.585 1.00 30.34 H new ATOM 711 N GLN A 46 2.360 -1.272 -7.180 1.00 41.32 N ATOM 712 CA GLN A 46 2.583 -0.261 -6.153 1.00 55.41 C ATOM 713 C GLN A 46 1.884 -0.643 -4.853 1.00 71.43 C ATOM 714 O GLN A 46 0.936 -1.428 -4.853 1.00 72.41 O ATOM 715 CB GLN A 46 2.083 1.103 -6.634 1.00 34.01 C ATOM 716 CG GLN A 46 2.512 1.443 -8.052 1.00 20.04 C ATOM 717 CD GLN A 46 1.878 2.722 -8.561 1.00 41.14 C ATOM 718 OE1 GLN A 46 0.671 2.928 -8.427 1.00 32.42 O ATOM 719 NE2 GLN A 46 2.690 3.591 -9.152 1.00 41.43 N ATOM 0 H GLN A 46 1.438 -1.707 -7.151 1.00 41.32 H new ATOM 0 HA GLN A 46 3.655 -0.201 -5.963 1.00 55.41 H new ATOM 0 HB2 GLN A 46 0.995 1.122 -6.578 1.00 34.01 H new ATOM 0 HB3 GLN A 46 2.450 1.875 -5.957 1.00 34.01 H new ATOM 0 HG2 GLN A 46 3.597 1.541 -8.086 1.00 20.04 H new ATOM 0 HG3 GLN A 46 2.245 0.620 -8.716 1.00 20.04 H new ATOM 0 HE21 GLN A 46 3.684 3.380 -9.242 1.00 41.43 H new ATOM 0 HE22 GLN A 46 2.320 4.469 -9.516 1.00 41.43 H new ATOM 728 N CYS A 47 2.359 -0.083 -3.746 1.00 13.23 N ATOM 729 CA CYS A 47 1.781 -0.365 -2.437 1.00 64.11 C ATOM 730 C CYS A 47 0.715 0.667 -2.079 1.00 52.03 C ATOM 731 O CYS A 47 1.024 1.832 -1.828 1.00 32.34 O ATOM 732 CB CYS A 47 2.874 -0.378 -1.365 1.00 60.15 C ATOM 733 SG CYS A 47 2.348 -1.096 0.223 1.00 34.33 S ATOM 0 H CYS A 47 3.143 0.569 -3.729 1.00 13.23 H new ATOM 0 HA CYS A 47 1.311 -1.348 -2.479 1.00 64.11 H new ATOM 0 HB2 CYS A 47 3.729 -0.940 -1.740 1.00 60.15 H new ATOM 0 HB3 CYS A 47 3.214 0.644 -1.195 1.00 60.15 H new ATOM 738 N ILE A 48 -0.540 0.230 -2.059 1.00 62.02 N ATOM 739 CA ILE A 48 -1.651 1.114 -1.732 1.00 11.44 C ATOM 740 C ILE A 48 -2.117 0.902 -0.295 1.00 52.00 C ATOM 741 O ILE A 48 -2.064 -0.210 0.228 1.00 25.35 O ATOM 742 CB ILE A 48 -2.843 0.898 -2.683 1.00 44.45 C ATOM 743 CG1 ILE A 48 -2.387 1.014 -4.139 1.00 73.33 C ATOM 744 CG2 ILE A 48 -3.946 1.902 -2.386 1.00 74.11 C ATOM 745 CD1 ILE A 48 -2.151 -0.323 -4.806 1.00 41.44 C ATOM 0 H ILE A 48 -0.812 -0.731 -2.265 1.00 62.02 H new ATOM 0 HA ILE A 48 -1.286 2.135 -1.847 1.00 11.44 H new ATOM 0 HB ILE A 48 -3.240 -0.105 -2.524 1.00 44.45 H new ATOM 0 HG12 ILE A 48 -3.139 1.565 -4.704 1.00 73.33 H new ATOM 0 HG13 ILE A 48 -1.467 1.598 -4.178 1.00 73.33 H new ATOM 0 HG21 ILE A 48 -4.781 1.737 -3.066 1.00 74.11 H new ATOM 0 HG22 ILE A 48 -4.285 1.776 -1.358 1.00 74.11 H new ATOM 0 HG23 ILE A 48 -3.563 2.914 -2.521 1.00 74.11 H new ATOM 0 HD11 ILE A 48 -1.830 -0.164 -5.836 1.00 41.44 H new ATOM 0 HD12 ILE A 48 -1.378 -0.868 -4.265 1.00 41.44 H new ATOM 0 HD13 ILE A 48 -3.075 -0.901 -4.799 1.00 41.44 H new ATOM 757 N CYS A 49 -2.576 1.978 0.337 1.00 31.40 N ATOM 758 CA CYS A 49 -3.054 1.911 1.713 1.00 71.45 C ATOM 759 C CYS A 49 -4.526 2.304 1.797 1.00 60.22 C ATOM 760 O CYS A 49 -4.985 3.186 1.072 1.00 12.34 O ATOM 761 CB CYS A 49 -2.218 2.825 2.610 1.00 63.34 C ATOM 762 SG CYS A 49 -0.422 2.699 2.332 1.00 41.11 S ATOM 0 H CYS A 49 -2.627 2.906 -0.082 1.00 31.40 H new ATOM 0 HA CYS A 49 -2.951 0.882 2.058 1.00 71.45 H new ATOM 0 HB2 CYS A 49 -2.528 3.857 2.449 1.00 63.34 H new ATOM 0 HB3 CYS A 49 -2.431 2.587 3.652 1.00 63.34 H new ATOM 767 N ASP A 50 -5.259 1.643 2.686 1.00 11.33 N ATOM 768 CA ASP A 50 -6.678 1.924 2.867 1.00 2.55 C ATOM 769 C ASP A 50 -6.974 2.317 4.312 1.00 54.12 C ATOM 770 O ASP A 50 -6.800 1.517 5.232 1.00 70.33 O ATOM 771 CB ASP A 50 -7.516 0.707 2.474 1.00 24.24 C ATOM 772 CG ASP A 50 -8.803 1.091 1.774 1.00 52.25 C ATOM 773 OD1 ASP A 50 -9.272 2.232 1.975 1.00 63.21 O ATOM 774 OD2 ASP A 50 -9.343 0.253 1.022 1.00 31.11 O ATOM 0 H ASP A 50 -4.894 0.909 3.293 1.00 11.33 H new ATOM 0 HA ASP A 50 -6.943 2.760 2.220 1.00 2.55 H new ATOM 0 HB2 ASP A 50 -6.929 0.062 1.820 1.00 24.24 H new ATOM 0 HB3 ASP A 50 -7.751 0.128 3.367 1.00 24.24 H new ATOM 779 N TYR A 51 -7.423 3.552 4.504 1.00 62.24 N ATOM 780 CA TYR A 51 -7.741 4.051 5.837 1.00 40.52 C ATOM 781 C TYR A 51 -9.247 4.227 6.009 1.00 64.24 C ATOM 782 O TYR A 51 -9.861 5.080 5.369 1.00 41.12 O ATOM 783 CB TYR A 51 -7.029 5.382 6.088 1.00 21.31 C ATOM 784 CG TYR A 51 -7.198 5.902 7.498 1.00 34.33 C ATOM 785 CD1 TYR A 51 -7.093 5.050 8.591 1.00 73.54 C ATOM 786 CD2 TYR A 51 -7.461 7.244 7.737 1.00 0.32 C ATOM 787 CE1 TYR A 51 -7.248 5.521 9.880 1.00 23.33 C ATOM 788 CE2 TYR A 51 -7.615 7.725 9.024 1.00 74.43 C ATOM 789 CZ TYR A 51 -7.509 6.858 10.092 1.00 21.13 C ATOM 790 OH TYR A 51 -7.662 7.331 11.376 1.00 60.54 O ATOM 0 H TYR A 51 -7.575 4.226 3.754 1.00 62.24 H new ATOM 0 HA TYR A 51 -7.394 3.317 6.564 1.00 40.52 H new ATOM 0 HB2 TYR A 51 -5.966 5.261 5.879 1.00 21.31 H new ATOM 0 HB3 TYR A 51 -7.409 6.126 5.387 1.00 21.31 H new ATOM 0 HD1 TYR A 51 -6.887 4.002 8.430 1.00 73.54 H new ATOM 0 HD2 TYR A 51 -7.547 7.924 6.903 1.00 0.32 H new ATOM 0 HE1 TYR A 51 -7.165 4.845 10.718 1.00 23.33 H new ATOM 0 HE2 TYR A 51 -7.817 8.773 9.192 1.00 74.43 H new ATOM 0 HH TYR A 51 -7.840 8.294 11.351 1.00 60.54 H new ATOM 800 N CYS A 52 -9.835 3.411 6.878 1.00 42.21 N ATOM 801 CA CYS A 52 -11.268 3.474 7.136 1.00 53.44 C ATOM 802 C CYS A 52 -11.552 4.182 8.458 1.00 73.45 C ATOM 803 O CYS A 52 -10.982 3.837 9.493 1.00 74.33 O ATOM 804 CB CYS A 52 -11.865 2.066 7.160 1.00 23.41 C ATOM 805 SG CYS A 52 -11.887 1.239 5.538 1.00 53.31 S ATOM 0 H CYS A 52 -9.341 2.699 7.415 1.00 42.21 H new ATOM 0 HA CYS A 52 -11.732 4.045 6.332 1.00 53.44 H new ATOM 0 HB2 CYS A 52 -11.296 1.454 7.860 1.00 23.41 H new ATOM 0 HB3 CYS A 52 -12.885 2.122 7.541 1.00 23.41 H new ATOM 0 HG CYS A 52 -12.408 0.054 5.662 1.00 53.31 H new