USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 218 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 5 HIS :FLIP no HD1:sc= -1.17 F(o=-2,f=-1.2) USER MOD Single : A 8 SER OG : rot 63:sc= 0.13 USER MOD Single : A 15 SER OG : rot -57:sc= 0.0468 USER MOD Single : A 16 ASN : amide:sc= -1.9! C(o=-1.9!,f=-5.6!) USER MOD Single : A 17 SER OG : rot -48:sc= 0.608 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0135 K(o=-0.014,f=-1.7!) USER MOD Single : A 23 ASN : amide:sc= -1.2 X(o=-1.2,f=-1.6) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N CYS A 4 20.423 2.953 3.883 1.00 1.00 N ATOM 66 CA CYS A 4 21.036 2.036 2.918 1.00 1.00 C ATOM 67 C CYS A 4 21.629 2.806 1.743 1.00 1.00 C ATOM 68 O CYS A 4 21.261 3.954 1.486 1.00 1.00 O ATOM 69 CB CYS A 4 20.003 1.030 2.399 1.00 1.00 C ATOM 70 SG CYS A 4 19.468 -0.044 3.753 1.00 1.00 S ATOM 0 HA CYS A 4 21.834 1.498 3.429 1.00 1.00 H new ATOM 0 HB2 CYS A 4 19.146 1.557 1.979 1.00 1.00 H new ATOM 0 HB3 CYS A 4 20.434 0.432 1.596 1.00 1.00 H new ATOM 75 N HIS A 5 22.552 2.164 1.032 1.00 1.00 N ATOM 76 CA HIS A 5 23.199 2.790 -0.122 1.00 1.00 C ATOM 77 C HIS A 5 23.580 1.731 -1.152 1.00 1.00 C ATOM 78 O HIS A 5 23.538 0.534 -0.871 1.00 1.00 O ATOM 79 CB HIS A 5 24.451 3.548 0.326 1.00 1.00 C ATOM 80 CG HIS A 5 24.933 4.431 -0.795 1.00 1.00 C ATOM 81 ND1 HIS A 5 25.998 4.328 -1.651 1.00 1.00 N flip ATOM 82 CD2 HIS A 5 24.279 5.602 -1.143 1.00 1.00 C flip ATOM 83 CE1 HIS A 5 26.010 5.417 -2.518 1.00 1.00 C flip ATOM 84 NE2 HIS A 5 24.953 6.154 -2.168 1.00 1.00 N flip ATOM 0 H HIS A 5 22.869 1.215 1.232 1.00 1.00 H new ATOM 0 HA HIS A 5 22.499 3.491 -0.576 1.00 1.00 H new ATOM 0 HB2 HIS A 5 24.229 4.150 1.207 1.00 1.00 H new ATOM 0 HB3 HIS A 5 25.233 2.844 0.610 1.00 1.00 H new ATOM 0 HD2 HIS A 5 23.390 5.999 -0.676 1.00 1.00 H new ATOM 0 HE1 HIS A 5 26.721 5.622 -3.305 1.00 1.00 H new ATOM 0 HE2 HIS A 5 24.689 7.028 -2.622 1.00 1.00 H new ATOM 93 N CYS A 6 23.951 2.184 -2.347 1.00 1.00 N ATOM 94 CA CYS A 6 24.338 1.278 -3.435 1.00 1.00 C ATOM 95 C CYS A 6 25.784 1.546 -3.856 1.00 1.00 C ATOM 96 O CYS A 6 26.142 2.677 -4.186 1.00 1.00 O ATOM 97 CB CYS A 6 23.375 1.489 -4.618 1.00 1.00 C ATOM 98 SG CYS A 6 21.991 0.327 -4.495 1.00 1.00 S ATOM 0 H CYS A 6 23.993 3.174 -2.591 1.00 1.00 H new ATOM 0 HA CYS A 6 24.275 0.243 -3.099 1.00 1.00 H new ATOM 0 HB2 CYS A 6 23.003 2.514 -4.618 1.00 1.00 H new ATOM 0 HB3 CYS A 6 23.903 1.342 -5.560 1.00 1.00 H new ATOM 103 N ARG A 7 26.614 0.499 -3.832 1.00 1.00 N ATOM 104 CA ARG A 7 28.021 0.644 -4.207 1.00 1.00 C ATOM 105 C ARG A 7 28.648 -0.701 -4.585 1.00 1.00 C ATOM 106 O ARG A 7 28.329 -1.735 -3.999 1.00 1.00 O ATOM 107 CB ARG A 7 28.789 1.273 -3.050 1.00 1.00 C ATOM 108 CG ARG A 7 28.618 0.418 -1.792 1.00 1.00 C ATOM 109 CD ARG A 7 29.388 1.077 -0.654 1.00 1.00 C ATOM 110 NE ARG A 7 28.747 2.334 -0.267 1.00 1.00 N ATOM 111 CZ ARG A 7 29.296 3.130 0.644 1.00 1.00 C ATOM 112 NH1 ARG A 7 30.434 2.804 1.194 1.00 1.00 N ATOM 113 NH2 ARG A 7 28.699 4.239 0.987 1.00 1.00 N ATOM 0 H ARG A 7 26.340 -0.445 -3.561 1.00 1.00 H new ATOM 0 HA ARG A 7 28.076 1.289 -5.084 1.00 1.00 H new ATOM 0 HB2 ARG A 7 29.846 1.356 -3.304 1.00 1.00 H new ATOM 0 HB3 ARG A 7 28.425 2.284 -2.866 1.00 1.00 H new ATOM 0 HG2 ARG A 7 27.563 0.329 -1.534 1.00 1.00 H new ATOM 0 HG3 ARG A 7 28.989 -0.592 -1.966 1.00 1.00 H new ATOM 0 HD2 ARG A 7 29.431 0.404 0.202 1.00 1.00 H new ATOM 0 HD3 ARG A 7 30.416 1.265 -0.963 1.00 1.00 H new ATOM 0 HE ARG A 7 27.865 2.603 -0.703 1.00 1.00 H new ATOM 0 HH11 ARG A 7 30.901 1.938 0.924 1.00 1.00 H new ATOM 0 HH12 ARG A 7 30.856 3.415 1.893 1.00 1.00 H new ATOM 0 HH21 ARG A 7 27.811 4.495 0.556 1.00 1.00 H new ATOM 0 HH22 ARG A 7 29.121 4.850 1.686 1.00 1.00 H new ATOM 127 N SER A 8 29.543 -0.672 -5.579 1.00 1.00 N ATOM 128 CA SER A 8 30.219 -1.885 -6.041 1.00 1.00 C ATOM 129 C SER A 8 31.028 -2.539 -4.926 1.00 1.00 C ATOM 130 O SER A 8 31.034 -3.764 -4.796 1.00 1.00 O ATOM 131 CB SER A 8 31.148 -1.545 -7.207 1.00 1.00 C ATOM 132 OG SER A 8 30.377 -1.048 -8.293 1.00 1.00 O ATOM 0 H SER A 8 29.814 0.176 -6.076 1.00 1.00 H new ATOM 0 HA SER A 8 29.453 -2.590 -6.363 1.00 1.00 H new ATOM 0 HB2 SER A 8 31.882 -0.801 -6.897 1.00 1.00 H new ATOM 0 HB3 SER A 8 31.703 -2.431 -7.515 1.00 1.00 H new ATOM 0 HG SER A 8 29.936 -0.214 -8.027 1.00 1.00 H new ATOM 138 N ARG A 9 31.720 -1.725 -4.126 1.00 1.00 N ATOM 139 CA ARG A 9 32.543 -2.247 -3.028 1.00 1.00 C ATOM 140 C ARG A 9 32.061 -1.713 -1.685 1.00 1.00 C ATOM 141 O ARG A 9 32.027 -0.503 -1.459 1.00 1.00 O ATOM 142 CB ARG A 9 34.001 -1.836 -3.244 1.00 1.00 C ATOM 143 CG ARG A 9 34.534 -2.503 -4.513 1.00 1.00 C ATOM 144 CD ARG A 9 35.957 -2.015 -4.792 1.00 1.00 C ATOM 145 NE ARG A 9 36.855 -2.441 -3.723 1.00 1.00 N ATOM 146 CZ ARG A 9 37.423 -3.643 -3.734 1.00 1.00 C ATOM 147 NH1 ARG A 9 37.168 -4.474 -4.708 1.00 1.00 N ATOM 148 NH2 ARG A 9 38.231 -3.994 -2.772 1.00 1.00 N ATOM 0 H ARG A 9 31.729 -0.709 -4.215 1.00 1.00 H new ATOM 0 HA ARG A 9 32.458 -3.334 -3.020 1.00 1.00 H new ATOM 0 HB2 ARG A 9 34.076 -0.752 -3.331 1.00 1.00 H new ATOM 0 HB3 ARG A 9 34.604 -2.129 -2.385 1.00 1.00 H new ATOM 0 HG2 ARG A 9 34.527 -3.587 -4.396 1.00 1.00 H new ATOM 0 HG3 ARG A 9 33.887 -2.269 -5.358 1.00 1.00 H new ATOM 0 HD2 ARG A 9 36.304 -2.410 -5.747 1.00 1.00 H new ATOM 0 HD3 ARG A 9 35.967 -0.928 -4.874 1.00 1.00 H new ATOM 0 HE ARG A 9 37.051 -1.803 -2.951 1.00 1.00 H new ATOM 0 HH11 ARG A 9 36.534 -4.201 -5.459 1.00 1.00 H new ATOM 0 HH12 ARG A 9 37.603 -5.397 -4.718 1.00 1.00 H new ATOM 0 HH21 ARG A 9 38.428 -3.346 -2.009 1.00 1.00 H new ATOM 0 HH22 ARG A 9 38.666 -4.917 -2.782 1.00 1.00 H new ATOM 162 N CYS A 10 31.697 -2.633 -0.789 1.00 1.00 N ATOM 163 CA CYS A 10 31.222 -2.265 0.547 1.00 1.00 C ATOM 164 C CYS A 10 32.287 -2.579 1.591 1.00 1.00 C ATOM 165 O CYS A 10 32.907 -3.642 1.567 1.00 1.00 O ATOM 166 CB CYS A 10 29.939 -3.033 0.880 1.00 1.00 C ATOM 167 SG CYS A 10 28.521 -2.218 0.101 1.00 1.00 S ATOM 0 H CYS A 10 31.722 -3.638 -0.964 1.00 1.00 H new ATOM 0 HA CYS A 10 31.015 -1.195 0.558 1.00 1.00 H new ATOM 0 HB2 CYS A 10 30.018 -4.062 0.529 1.00 1.00 H new ATOM 0 HB3 CYS A 10 29.799 -3.075 1.960 1.00 1.00 H new ATOM 172 N LEU A 11 32.483 -1.642 2.506 1.00 1.00 N ATOM 173 CA LEU A 11 33.461 -1.806 3.571 1.00 1.00 C ATOM 174 C LEU A 11 32.842 -2.564 4.746 1.00 1.00 C ATOM 175 O LEU A 11 31.698 -3.015 4.670 1.00 1.00 O ATOM 176 CB LEU A 11 33.958 -0.429 4.033 1.00 1.00 C ATOM 177 CG LEU A 11 34.864 0.213 2.961 1.00 1.00 C ATOM 178 CD1 LEU A 11 36.120 -0.650 2.729 1.00 1.00 C ATOM 179 CD2 LEU A 11 34.091 0.374 1.642 1.00 1.00 C ATOM 0 H LEU A 11 31.976 -0.757 2.532 1.00 1.00 H new ATOM 0 HA LEU A 11 34.305 -2.382 3.193 1.00 1.00 H new ATOM 0 HB2 LEU A 11 33.107 0.222 4.234 1.00 1.00 H new ATOM 0 HB3 LEU A 11 34.509 -0.531 4.968 1.00 1.00 H new ATOM 0 HG LEU A 11 35.174 1.196 3.315 1.00 1.00 H new ATOM 0 HD11 LEU A 11 36.748 -0.183 1.970 1.00 1.00 H new ATOM 0 HD12 LEU A 11 36.680 -0.736 3.660 1.00 1.00 H new ATOM 0 HD13 LEU A 11 35.822 -1.643 2.392 1.00 1.00 H new ATOM 0 HD21 LEU A 11 34.740 0.828 0.893 1.00 1.00 H new ATOM 0 HD22 LEU A 11 33.761 -0.604 1.292 1.00 1.00 H new ATOM 0 HD23 LEU A 11 33.223 1.013 1.805 1.00 1.00 H new ATOM 191 N ARG A 12 33.609 -2.715 5.820 1.00 1.00 N ATOM 192 CA ARG A 12 33.134 -3.440 6.998 1.00 1.00 C ATOM 193 C ARG A 12 31.915 -2.764 7.622 1.00 1.00 C ATOM 194 O ARG A 12 30.963 -3.434 8.023 1.00 1.00 O ATOM 195 CB ARG A 12 34.254 -3.538 8.035 1.00 1.00 C ATOM 196 CG ARG A 12 33.770 -4.364 9.230 1.00 1.00 C ATOM 197 CD ARG A 12 34.940 -4.621 10.180 1.00 1.00 C ATOM 198 NE ARG A 12 35.913 -5.501 9.544 1.00 1.00 N ATOM 199 CZ ARG A 12 37.059 -5.812 10.144 1.00 1.00 C ATOM 200 NH1 ARG A 12 37.334 -5.321 11.321 1.00 1.00 N ATOM 201 NH2 ARG A 12 37.909 -6.605 9.552 1.00 1.00 N ATOM 0 H ARG A 12 34.557 -2.348 5.902 1.00 1.00 H new ATOM 0 HA ARG A 12 32.838 -4.439 6.677 1.00 1.00 H new ATOM 0 HB2 ARG A 12 35.135 -4.001 7.592 1.00 1.00 H new ATOM 0 HB3 ARG A 12 34.549 -2.541 8.363 1.00 1.00 H new ATOM 0 HG2 ARG A 12 32.973 -3.835 9.752 1.00 1.00 H new ATOM 0 HG3 ARG A 12 33.352 -5.310 8.886 1.00 1.00 H new ATOM 0 HD2 ARG A 12 35.413 -3.677 10.451 1.00 1.00 H new ATOM 0 HD3 ARG A 12 34.577 -5.073 11.103 1.00 1.00 H new ATOM 0 HE ARG A 12 35.711 -5.886 8.621 1.00 1.00 H new ATOM 0 HH11 ARG A 12 36.670 -4.698 11.782 1.00 1.00 H new ATOM 0 HH12 ARG A 12 38.213 -5.560 11.781 1.00 1.00 H new ATOM 0 HH21 ARG A 12 37.695 -6.986 8.630 1.00 1.00 H new ATOM 0 HH22 ARG A 12 38.788 -6.844 10.011 1.00 1.00 H new ATOM 215 N ARG A 13 31.950 -1.440 7.712 1.00 1.00 N ATOM 216 CA ARG A 13 30.845 -0.694 8.303 1.00 1.00 C ATOM 217 C ARG A 13 29.541 -0.937 7.534 1.00 1.00 C ATOM 218 O ARG A 13 28.469 -1.011 8.133 1.00 1.00 O ATOM 219 CB ARG A 13 31.175 0.807 8.350 1.00 1.00 C ATOM 220 CG ARG A 13 30.048 1.560 9.059 1.00 1.00 C ATOM 221 CD ARG A 13 30.408 3.043 9.155 1.00 1.00 C ATOM 222 NE ARG A 13 29.429 3.749 9.975 1.00 1.00 N ATOM 223 CZ ARG A 13 29.570 5.042 10.251 1.00 1.00 C ATOM 224 NH1 ARG A 13 30.599 5.699 9.791 1.00 1.00 N ATOM 225 NH2 ARG A 13 28.681 5.653 10.984 1.00 1.00 N ATOM 0 H ARG A 13 32.726 -0.864 7.386 1.00 1.00 H new ATOM 0 HA ARG A 13 30.703 -1.051 9.323 1.00 1.00 H new ATOM 0 HB2 ARG A 13 32.118 0.966 8.874 1.00 1.00 H new ATOM 0 HB3 ARG A 13 31.303 1.193 7.339 1.00 1.00 H new ATOM 0 HG2 ARG A 13 29.113 1.436 8.512 1.00 1.00 H new ATOM 0 HG3 ARG A 13 29.891 1.148 10.056 1.00 1.00 H new ATOM 0 HD2 ARG A 13 31.403 3.156 9.586 1.00 1.00 H new ATOM 0 HD3 ARG A 13 30.441 3.482 8.158 1.00 1.00 H new ATOM 0 HE ARG A 13 28.624 3.242 10.342 1.00 1.00 H new ATOM 0 HH11 ARG A 13 31.295 5.221 9.220 1.00 1.00 H new ATOM 0 HH12 ARG A 13 30.707 6.691 10.003 1.00 1.00 H new ATOM 0 HH21 ARG A 13 27.878 5.139 11.346 1.00 1.00 H new ATOM 0 HH22 ARG A 13 28.789 6.645 11.196 1.00 1.00 H new ATOM 239 N GLU A 14 29.632 -1.061 6.205 1.00 1.00 N ATOM 240 CA GLU A 14 28.448 -1.296 5.373 1.00 1.00 C ATOM 241 C GLU A 14 28.375 -2.774 4.974 1.00 1.00 C ATOM 242 O GLU A 14 29.327 -3.323 4.420 1.00 1.00 O ATOM 243 CB GLU A 14 28.538 -0.400 4.118 1.00 1.00 C ATOM 244 CG GLU A 14 27.734 0.891 4.313 1.00 1.00 C ATOM 245 CD GLU A 14 28.346 1.721 5.437 1.00 1.00 C ATOM 246 OE1 GLU A 14 29.509 1.508 5.738 1.00 1.00 O ATOM 247 OE2 GLU A 14 27.643 2.556 5.981 1.00 1.00 O ATOM 0 H GLU A 14 30.508 -1.003 5.686 1.00 1.00 H new ATOM 0 HA GLU A 14 27.545 -1.049 5.931 1.00 1.00 H new ATOM 0 HB2 GLU A 14 29.581 -0.157 3.913 1.00 1.00 H new ATOM 0 HB3 GLU A 14 28.160 -0.942 3.251 1.00 1.00 H new ATOM 0 HG2 GLU A 14 27.725 1.467 3.388 1.00 1.00 H new ATOM 0 HG3 GLU A 14 26.697 0.652 4.549 1.00 1.00 H new ATOM 254 N SER A 15 27.236 -3.412 5.263 1.00 1.00 N ATOM 255 CA SER A 15 27.041 -4.830 4.933 1.00 1.00 C ATOM 256 C SER A 15 26.173 -4.968 3.685 1.00 1.00 C ATOM 257 O SER A 15 25.287 -4.151 3.451 1.00 1.00 O ATOM 258 CB SER A 15 26.369 -5.545 6.108 1.00 1.00 C ATOM 259 OG SER A 15 24.960 -5.385 6.009 1.00 1.00 O ATOM 0 H SER A 15 26.438 -2.973 5.722 1.00 1.00 H new ATOM 0 HA SER A 15 28.013 -5.283 4.739 1.00 1.00 H new ATOM 0 HB2 SER A 15 26.628 -6.604 6.101 1.00 1.00 H new ATOM 0 HB3 SER A 15 26.728 -5.135 7.052 1.00 1.00 H new ATOM 0 HG SER A 15 24.740 -4.430 5.991 1.00 1.00 H new ATOM 265 N ASN A 16 26.439 -6.002 2.883 1.00 1.00 N ATOM 266 CA ASN A 16 25.676 -6.230 1.650 1.00 1.00 C ATOM 267 C ASN A 16 24.430 -7.072 1.920 1.00 1.00 C ATOM 268 O ASN A 16 24.468 -8.024 2.698 1.00 1.00 O ATOM 269 CB ASN A 16 26.558 -6.935 0.618 1.00 1.00 C ATOM 270 CG ASN A 16 26.874 -8.356 1.074 1.00 1.00 C ATOM 271 OD1 ASN A 16 26.690 -8.691 2.245 1.00 1.00 O ATOM 272 ND2 ASN A 16 27.339 -9.218 0.212 1.00 1.00 N ATOM 0 H ASN A 16 27.170 -6.690 3.062 1.00 1.00 H new ATOM 0 HA ASN A 16 25.358 -5.262 1.263 1.00 1.00 H new ATOM 0 HB2 ASN A 16 26.052 -6.960 -0.347 1.00 1.00 H new ATOM 0 HB3 ASN A 16 27.483 -6.376 0.478 1.00 1.00 H new ATOM 0 HD21 ASN A 16 27.551 -10.171 0.507 1.00 1.00 H new ATOM 0 HD22 ASN A 16 27.491 -8.939 -0.757 1.00 1.00 H new ATOM 279 N SER A 17 23.322 -6.710 1.270 1.00 1.00 N ATOM 280 CA SER A 17 22.069 -7.439 1.446 1.00 1.00 C ATOM 281 C SER A 17 21.112 -7.191 0.280 1.00 1.00 C ATOM 282 O SER A 17 19.894 -7.204 0.455 1.00 1.00 O ATOM 283 CB SER A 17 21.399 -7.007 2.751 1.00 1.00 C ATOM 284 OG SER A 17 20.324 -7.891 3.043 1.00 1.00 O ATOM 0 H SER A 17 23.269 -5.923 0.623 1.00 1.00 H new ATOM 0 HA SER A 17 22.301 -8.503 1.480 1.00 1.00 H new ATOM 0 HB2 SER A 17 22.124 -7.016 3.565 1.00 1.00 H new ATOM 0 HB3 SER A 17 21.031 -5.985 2.663 1.00 1.00 H new ATOM 0 HG SER A 17 19.767 -8.003 2.245 1.00 1.00 H new ATOM 290 N GLY A 18 21.666 -6.971 -0.911 1.00 1.00 N ATOM 291 CA GLY A 18 20.840 -6.730 -2.094 1.00 1.00 C ATOM 292 C GLY A 18 21.678 -6.195 -3.252 1.00 1.00 C ATOM 293 O GLY A 18 22.899 -6.075 -3.140 1.00 1.00 O ATOM 0 H GLY A 18 22.671 -6.954 -1.082 1.00 1.00 H new ATOM 0 HA2 GLY A 18 20.350 -7.656 -2.394 1.00 1.00 H new ATOM 0 HA3 GLY A 18 20.052 -6.017 -1.852 1.00 1.00 H new ATOM 297 N SER A 19 21.018 -5.876 -4.370 1.00 1.00 N ATOM 298 CA SER A 19 21.725 -5.362 -5.549 1.00 1.00 C ATOM 299 C SER A 19 20.913 -4.281 -6.260 1.00 1.00 C ATOM 300 O SER A 19 19.697 -4.188 -6.096 1.00 1.00 O ATOM 301 CB SER A 19 22.001 -6.507 -6.524 1.00 1.00 C ATOM 302 OG SER A 19 20.788 -7.195 -6.796 1.00 1.00 O ATOM 0 H SER A 19 20.008 -5.963 -4.484 1.00 1.00 H new ATOM 0 HA SER A 19 22.663 -4.921 -5.211 1.00 1.00 H new ATOM 0 HB2 SER A 19 22.427 -6.118 -7.449 1.00 1.00 H new ATOM 0 HB3 SER A 19 22.734 -7.193 -6.099 1.00 1.00 H new ATOM 0 HG SER A 19 20.961 -7.929 -7.422 1.00 1.00 H new ATOM 308 N CYS A 20 21.610 -3.467 -7.054 1.00 1.00 N ATOM 309 CA CYS A 20 20.976 -2.385 -7.806 1.00 1.00 C ATOM 310 C CYS A 20 21.737 -2.149 -9.114 1.00 1.00 C ATOM 311 O CYS A 20 22.926 -2.452 -9.212 1.00 1.00 O ATOM 312 CB CYS A 20 20.967 -1.099 -6.961 1.00 1.00 C ATOM 313 SG CYS A 20 22.410 -1.095 -5.867 1.00 1.00 S ATOM 0 H CYS A 20 22.618 -3.538 -7.193 1.00 1.00 H new ATOM 0 HA CYS A 20 19.948 -2.663 -8.039 1.00 1.00 H new ATOM 0 HB2 CYS A 20 20.985 -0.223 -7.610 1.00 1.00 H new ATOM 0 HB3 CYS A 20 20.050 -1.042 -6.374 1.00 1.00 H new ATOM 318 N ASN A 21 21.041 -1.615 -10.119 1.00 1.00 N ATOM 319 CA ASN A 21 21.656 -1.350 -11.426 1.00 1.00 C ATOM 320 C ASN A 21 21.877 0.147 -11.640 1.00 1.00 C ATOM 321 O ASN A 21 20.931 0.889 -11.903 1.00 1.00 O ATOM 322 CB ASN A 21 20.751 -1.889 -12.537 1.00 1.00 C ATOM 323 CG ASN A 21 20.733 -3.413 -12.498 1.00 1.00 C ATOM 324 OD1 ASN A 21 21.703 -4.036 -12.072 1.00 1.00 O ATOM 325 ND2 ASN A 21 19.676 -4.053 -12.921 1.00 1.00 N ATOM 0 H ASN A 21 20.056 -1.358 -10.056 1.00 1.00 H new ATOM 0 HA ASN A 21 22.624 -1.850 -11.453 1.00 1.00 H new ATOM 0 HB2 ASN A 21 19.740 -1.501 -12.414 1.00 1.00 H new ATOM 0 HB3 ASN A 21 21.108 -1.546 -13.508 1.00 1.00 H new ATOM 0 HD21 ASN A 21 19.654 -5.073 -12.898 1.00 1.00 H new ATOM 0 HD22 ASN A 21 18.872 -3.533 -13.274 1.00 1.00 H new ATOM 332 N ILE A 22 23.136 0.584 -11.538 1.00 1.00 N ATOM 333 CA ILE A 22 23.484 1.996 -11.736 1.00 1.00 C ATOM 334 C ILE A 22 24.592 2.129 -12.781 1.00 1.00 C ATOM 335 O ILE A 22 25.636 1.481 -12.682 1.00 1.00 O ATOM 336 CB ILE A 22 23.940 2.619 -10.410 1.00 1.00 C ATOM 337 CG1 ILE A 22 22.767 2.587 -9.411 1.00 1.00 C ATOM 338 CG2 ILE A 22 24.376 4.069 -10.658 1.00 1.00 C ATOM 339 CD1 ILE A 22 23.243 2.923 -7.982 1.00 1.00 C ATOM 0 H ILE A 22 23.930 -0.018 -11.320 1.00 1.00 H new ATOM 0 HA ILE A 22 22.600 2.525 -12.092 1.00 1.00 H new ATOM 0 HB ILE A 22 24.779 2.057 -10.001 1.00 1.00 H new ATOM 0 HG12 ILE A 22 22.003 3.300 -9.720 1.00 1.00 H new ATOM 0 HG13 ILE A 22 22.304 1.600 -9.421 1.00 1.00 H new ATOM 0 HG21 ILE A 22 24.701 4.517 -9.719 1.00 1.00 H new ATOM 0 HG22 ILE A 22 25.200 4.084 -11.372 1.00 1.00 H new ATOM 0 HG23 ILE A 22 23.537 4.637 -11.060 1.00 1.00 H new ATOM 0 HD11 ILE A 22 22.394 2.893 -7.299 1.00 1.00 H new ATOM 0 HD12 ILE A 22 23.989 2.194 -7.666 1.00 1.00 H new ATOM 0 HD13 ILE A 22 23.683 3.920 -7.970 1.00 1.00 H new ATOM 351 N ASN A 23 24.359 2.975 -13.782 1.00 1.00 N ATOM 352 CA ASN A 23 25.338 3.196 -14.846 1.00 1.00 C ATOM 353 C ASN A 23 25.729 1.882 -15.519 1.00 1.00 C ATOM 354 O ASN A 23 26.878 1.700 -15.925 1.00 1.00 O ATOM 355 CB ASN A 23 26.590 3.880 -14.289 1.00 1.00 C ATOM 356 CG ASN A 23 26.206 5.160 -13.553 1.00 1.00 C ATOM 357 OD1 ASN A 23 26.738 5.445 -12.482 1.00 1.00 O ATOM 358 ND2 ASN A 23 25.309 5.954 -14.073 1.00 1.00 N ATOM 0 H ASN A 23 23.502 3.519 -13.879 1.00 1.00 H new ATOM 0 HA ASN A 23 24.875 3.843 -15.591 1.00 1.00 H new ATOM 0 HB2 ASN A 23 27.112 3.204 -13.611 1.00 1.00 H new ATOM 0 HB3 ASN A 23 27.279 4.111 -15.101 1.00 1.00 H new ATOM 0 HD21 ASN A 23 25.048 6.814 -13.590 1.00 1.00 H new ATOM 0 HD22 ASN A 23 24.870 5.714 -14.962 1.00 1.00 H new ATOM 365 N GLY A 24 24.769 0.974 -15.646 1.00 1.00 N ATOM 366 CA GLY A 24 25.025 -0.313 -16.284 1.00 1.00 C ATOM 367 C GLY A 24 25.806 -1.246 -15.361 1.00 1.00 C ATOM 368 O GLY A 24 25.701 -2.467 -15.467 1.00 1.00 O ATOM 0 H GLY A 24 23.812 1.103 -15.318 1.00 1.00 H new ATOM 0 HA2 GLY A 24 24.079 -0.779 -16.559 1.00 1.00 H new ATOM 0 HA3 GLY A 24 25.585 -0.159 -17.206 1.00 1.00 H new ATOM 372 N ARG A 25 26.582 -0.663 -14.453 1.00 1.00 N ATOM 373 CA ARG A 25 27.366 -1.458 -13.515 1.00 1.00 C ATOM 374 C ARG A 25 26.465 -2.029 -12.429 1.00 1.00 C ATOM 375 O ARG A 25 25.462 -1.418 -12.061 1.00 1.00 O ATOM 376 CB ARG A 25 28.465 -0.598 -12.879 1.00 1.00 C ATOM 377 CG ARG A 25 29.498 -0.223 -13.945 1.00 1.00 C ATOM 378 CD ARG A 25 30.611 0.610 -13.309 1.00 1.00 C ATOM 379 NE ARG A 25 30.085 1.892 -12.849 1.00 1.00 N ATOM 380 CZ ARG A 25 29.949 2.921 -13.682 1.00 1.00 C ATOM 381 NH1 ARG A 25 30.283 2.794 -14.937 1.00 1.00 N ATOM 382 NH2 ARG A 25 29.480 4.056 -13.243 1.00 1.00 N ATOM 0 H ARG A 25 26.684 0.346 -14.347 1.00 1.00 H new ATOM 0 HA ARG A 25 27.830 -2.280 -14.060 1.00 1.00 H new ATOM 0 HB2 ARG A 25 28.031 0.303 -12.444 1.00 1.00 H new ATOM 0 HB3 ARG A 25 28.946 -1.144 -12.067 1.00 1.00 H new ATOM 0 HG2 ARG A 25 29.916 -1.124 -14.394 1.00 1.00 H new ATOM 0 HG3 ARG A 25 29.020 0.341 -14.746 1.00 1.00 H new ATOM 0 HD2 ARG A 25 31.048 0.067 -12.471 1.00 1.00 H new ATOM 0 HD3 ARG A 25 31.409 0.775 -14.032 1.00 1.00 H new ATOM 0 HE ARG A 25 29.817 2.001 -11.871 1.00 1.00 H new ATOM 0 HH11 ARG A 25 30.649 1.906 -15.280 1.00 1.00 H new ATOM 0 HH12 ARG A 25 30.179 3.583 -15.575 1.00 1.00 H new ATOM 0 HH21 ARG A 25 29.218 4.154 -12.262 1.00 1.00 H new ATOM 0 HH22 ARG A 25 29.375 4.845 -13.880 1.00 1.00 H new ATOM 396 N ILE A 26 26.822 -3.204 -11.918 1.00 1.00 N ATOM 397 CA ILE A 26 26.027 -3.840 -10.872 1.00 1.00 C ATOM 398 C ILE A 26 26.480 -3.344 -9.507 1.00 1.00 C ATOM 399 O ILE A 26 27.593 -3.633 -9.067 1.00 1.00 O ATOM 400 CB ILE A 26 26.194 -5.362 -10.938 1.00 1.00 C ATOM 401 CG1 ILE A 26 25.826 -5.875 -12.341 1.00 1.00 C ATOM 402 CG2 ILE A 26 25.297 -6.025 -9.890 1.00 1.00 C ATOM 403 CD1 ILE A 26 24.406 -5.425 -12.732 1.00 1.00 C ATOM 0 H ILE A 26 27.647 -3.730 -12.207 1.00 1.00 H new ATOM 0 HA ILE A 26 24.978 -3.585 -11.024 1.00 1.00 H new ATOM 0 HB ILE A 26 27.234 -5.614 -10.733 1.00 1.00 H new ATOM 0 HG12 ILE A 26 26.545 -5.501 -13.070 1.00 1.00 H new ATOM 0 HG13 ILE A 26 25.887 -6.963 -12.363 1.00 1.00 H new ATOM 0 HG21 ILE A 26 25.418 -7.107 -9.940 1.00 1.00 H new ATOM 0 HG22 ILE A 26 25.577 -5.674 -8.897 1.00 1.00 H new ATOM 0 HG23 ILE A 26 24.256 -5.767 -10.086 1.00 1.00 H new ATOM 0 HD11 ILE A 26 24.167 -5.799 -13.728 1.00 1.00 H new ATOM 0 HD12 ILE A 26 23.688 -5.821 -12.014 1.00 1.00 H new ATOM 0 HD13 ILE A 26 24.356 -4.336 -12.732 1.00 1.00 H new ATOM 415 N PHE A 27 25.609 -2.584 -8.841 1.00 1.00 N ATOM 416 CA PHE A 27 25.921 -2.034 -7.521 1.00 1.00 C ATOM 417 C PHE A 27 25.297 -2.899 -6.429 1.00 1.00 C ATOM 418 O PHE A 27 24.254 -3.518 -6.631 1.00 1.00 O ATOM 419 CB PHE A 27 25.404 -0.586 -7.405 1.00 1.00 C ATOM 420 CG PHE A 27 26.444 0.401 -7.913 1.00 1.00 C ATOM 421 CD1 PHE A 27 27.244 0.087 -9.017 1.00 1.00 C ATOM 422 CD2 PHE A 27 26.614 1.629 -7.262 1.00 1.00 C ATOM 423 CE1 PHE A 27 28.207 0.996 -9.471 1.00 1.00 C ATOM 424 CE2 PHE A 27 27.578 2.538 -7.714 1.00 1.00 C ATOM 425 CZ PHE A 27 28.374 2.222 -8.819 1.00 1.00 C ATOM 0 H PHE A 27 24.684 -2.336 -9.193 1.00 1.00 H new ATOM 0 HA PHE A 27 27.004 -2.030 -7.395 1.00 1.00 H new ATOM 0 HB2 PHE A 27 24.483 -0.477 -7.977 1.00 1.00 H new ATOM 0 HB3 PHE A 27 25.162 -0.364 -6.366 1.00 1.00 H new ATOM 0 HD1 PHE A 27 27.118 -0.860 -9.521 1.00 1.00 H new ATOM 0 HD2 PHE A 27 26.000 1.876 -6.409 1.00 1.00 H new ATOM 0 HE1 PHE A 27 28.821 0.751 -10.325 1.00 1.00 H new ATOM 0 HE2 PHE A 27 27.707 3.484 -7.209 1.00 1.00 H new ATOM 0 HZ PHE A 27 29.117 2.924 -9.169 1.00 1.00 H new ATOM 435 N SER A 28 25.954 -2.940 -5.270 1.00 1.00 N ATOM 436 CA SER A 28 25.465 -3.734 -4.146 1.00 1.00 C ATOM 437 C SER A 28 24.677 -2.858 -3.178 1.00 1.00 C ATOM 438 O SER A 28 25.199 -1.873 -2.657 1.00 1.00 O ATOM 439 CB SER A 28 26.646 -4.362 -3.405 1.00 1.00 C ATOM 440 OG SER A 28 26.170 -5.407 -2.566 1.00 1.00 O ATOM 0 H SER A 28 26.821 -2.435 -5.086 1.00 1.00 H new ATOM 0 HA SER A 28 24.812 -4.516 -4.533 1.00 1.00 H new ATOM 0 HB2 SER A 28 27.371 -4.754 -4.118 1.00 1.00 H new ATOM 0 HB3 SER A 28 27.160 -3.607 -2.810 1.00 1.00 H new ATOM 0 HG SER A 28 26.924 -5.814 -2.090 1.00 1.00 H new ATOM 446 N LEU A 29 23.425 -3.232 -2.923 1.00 1.00 N ATOM 447 CA LEU A 29 22.600 -2.474 -1.993 1.00 1.00 C ATOM 448 C LEU A 29 23.025 -2.811 -0.573 1.00 1.00 C ATOM 449 O LEU A 29 22.629 -3.840 -0.025 1.00 1.00 O ATOM 450 CB LEU A 29 21.119 -2.817 -2.197 1.00 1.00 C ATOM 451 CG LEU A 29 20.242 -2.081 -1.168 1.00 1.00 C ATOM 452 CD1 LEU A 29 20.463 -0.564 -1.261 1.00 1.00 C ATOM 453 CD2 LEU A 29 18.767 -2.402 -1.445 1.00 1.00 C ATOM 0 H LEU A 29 22.968 -4.042 -3.341 1.00 1.00 H new ATOM 0 HA LEU A 29 22.732 -1.407 -2.172 1.00 1.00 H new ATOM 0 HB2 LEU A 29 20.813 -2.542 -3.206 1.00 1.00 H new ATOM 0 HB3 LEU A 29 20.974 -3.893 -2.102 1.00 1.00 H new ATOM 0 HG LEU A 29 20.515 -2.412 -0.166 1.00 1.00 H new ATOM 0 HD11 LEU A 29 19.835 -0.059 -0.527 1.00 1.00 H new ATOM 0 HD12 LEU A 29 21.510 -0.336 -1.061 1.00 1.00 H new ATOM 0 HD13 LEU A 29 20.201 -0.219 -2.261 1.00 1.00 H new ATOM 0 HD21 LEU A 29 18.139 -1.884 -0.720 1.00 1.00 H new ATOM 0 HD22 LEU A 29 18.506 -2.074 -2.451 1.00 1.00 H new ATOM 0 HD23 LEU A 29 18.607 -3.477 -1.361 1.00 1.00 H new ATOM 465 N CYS A 30 23.857 -1.953 0.008 1.00 1.00 N ATOM 466 CA CYS A 30 24.360 -2.183 1.358 1.00 1.00 C ATOM 467 C CYS A 30 23.518 -1.452 2.404 1.00 1.00 C ATOM 468 O CYS A 30 22.952 -0.391 2.139 1.00 1.00 O ATOM 469 CB CYS A 30 25.829 -1.732 1.446 1.00 1.00 C ATOM 470 SG CYS A 30 26.910 -3.104 0.946 1.00 1.00 S ATOM 0 H CYS A 30 24.196 -1.097 -0.431 1.00 1.00 H new ATOM 0 HA CYS A 30 24.292 -3.250 1.569 1.00 1.00 H new ATOM 0 HB2 CYS A 30 25.996 -0.869 0.801 1.00 1.00 H new ATOM 0 HB3 CYS A 30 26.065 -1.420 2.463 1.00 1.00 H new ATOM 475 N CYS A 31 23.454 -2.044 3.598 1.00 1.00 N ATOM 476 CA CYS A 31 22.694 -1.476 4.710 1.00 1.00 C ATOM 477 C CYS A 31 23.465 -1.649 6.016 1.00 1.00 C ATOM 478 O CYS A 31 24.590 -2.154 6.025 1.00 1.00 O ATOM 479 CB CYS A 31 21.336 -2.170 4.827 1.00 1.00 C ATOM 480 SG CYS A 31 20.343 -1.821 3.353 1.00 1.00 S ATOM 0 H CYS A 31 23.923 -2.922 3.819 1.00 1.00 H new ATOM 0 HA CYS A 31 22.542 -0.414 4.520 1.00 1.00 H new ATOM 0 HB2 CYS A 31 21.475 -3.245 4.938 1.00 1.00 H new ATOM 0 HB3 CYS A 31 20.815 -1.822 5.719 1.00 1.00 H new ATOM 485 N ARG A 32 22.846 -1.223 7.120 1.00 1.00 N ATOM 486 CA ARG A 32 23.463 -1.325 8.444 1.00 1.00 C ATOM 487 C ARG A 32 22.595 -2.168 9.372 1.00 1.00 C ATOM 488 O ARG A 32 22.291 -3.293 9.010 1.00 1.00 O ATOM 489 CB ARG A 32 23.630 0.078 9.042 1.00 1.00 C ATOM 490 CG ARG A 32 24.702 0.869 8.268 1.00 1.00 C ATOM 491 CD ARG A 32 26.094 0.573 8.838 1.00 1.00 C ATOM 492 NE ARG A 32 26.205 1.113 10.188 1.00 1.00 N ATOM 493 CZ ARG A 32 27.157 0.699 11.020 1.00 1.00 C ATOM 494 NH1 ARG A 32 28.013 -0.207 10.634 1.00 1.00 N ATOM 495 NH2 ARG A 32 27.233 1.201 12.221 1.00 1.00 N ATOM 496 OXT ARG A 32 22.243 -1.674 10.432 1.00 1.00 O ATOM 0 H ARG A 32 21.916 -0.803 7.123 1.00 1.00 H new ATOM 0 HA ARG A 32 24.438 -1.802 8.340 1.00 1.00 H new ATOM 0 HB2 ARG A 32 22.680 0.611 9.006 1.00 1.00 H new ATOM 0 HB3 ARG A 32 23.913 0.001 10.092 1.00 1.00 H new ATOM 0 HG2 ARG A 32 24.669 0.602 7.212 1.00 1.00 H new ATOM 0 HG3 ARG A 32 24.494 1.937 8.333 1.00 1.00 H new ATOM 0 HD2 ARG A 32 26.269 -0.503 8.852 1.00 1.00 H new ATOM 0 HD3 ARG A 32 26.859 1.012 8.198 1.00 1.00 H new ATOM 0 HE ARG A 32 25.541 1.821 10.500 1.00 1.00 H new ATOM 0 HH11 ARG A 32 27.952 -0.598 9.694 1.00 1.00 H new ATOM 0 HH12 ARG A 32 28.743 -0.524 11.272 1.00 1.00 H new ATOM 0 HH21 ARG A 32 26.563 1.910 12.521 1.00 1.00 H new ATOM 0 HH22 ARG A 32 27.962 0.885 12.861 1.00 1.00 H new