USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 248 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 6 HIS : no HE2:sc= -1.67 X(o=-1.7,f=-1.3) USER MOD Single : A 7 ASN : amide:sc= -5.82! C(o=-5.8!,f=-8!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00504 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -111:sc= -0.288 (180deg=-2.4!) USER MOD Single : A 28 SER OG : rot -39:sc= 0.103! USER MOD Single : A 32 SER OG : rot -108:sc= -0.303 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 3 6.063 -6.237 6.977 1.00 0.00 N ATOM 17 CA CYS A 3 5.474 -5.405 5.896 1.00 0.00 C ATOM 18 C CYS A 3 4.153 -4.818 6.364 1.00 0.00 C ATOM 19 O CYS A 3 3.934 -4.577 7.534 1.00 0.00 O ATOM 20 CB CYS A 3 5.226 -6.267 4.659 1.00 0.00 C ATOM 21 SG CYS A 3 6.640 -7.356 4.378 1.00 0.00 S ATOM 0 HA CYS A 3 6.167 -4.600 5.650 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.320 -6.859 4.793 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.066 -5.632 3.788 1.00 0.00 H new ATOM 26 N LEU A 4 3.282 -4.575 5.442 1.00 0.00 N ATOM 27 CA LEU A 4 1.965 -3.991 5.774 1.00 0.00 C ATOM 28 C LEU A 4 0.933 -5.118 5.978 1.00 0.00 C ATOM 29 O LEU A 4 0.751 -5.946 5.114 1.00 0.00 O ATOM 30 CB LEU A 4 1.492 -3.120 4.588 1.00 0.00 C ATOM 31 CG LEU A 4 1.649 -1.605 4.849 1.00 0.00 C ATOM 32 CD1 LEU A 4 1.314 -1.230 6.291 1.00 0.00 C ATOM 33 CD2 LEU A 4 3.081 -1.182 4.547 1.00 0.00 C ATOM 0 H LEU A 4 3.429 -4.760 4.450 1.00 0.00 H new ATOM 0 HA LEU A 4 2.054 -3.396 6.683 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.059 -3.390 3.697 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.445 -3.340 4.378 1.00 0.00 H new ATOM 0 HG LEU A 4 0.948 -1.087 4.195 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.439 -0.156 6.426 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.282 -1.505 6.508 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.982 -1.761 6.970 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.191 -0.113 4.731 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.767 -1.734 5.190 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.311 -1.396 3.503 1.00 0.00 H new ATOM 45 N PRO A 5 0.224 -5.132 7.082 1.00 0.00 N ATOM 46 CA PRO A 5 -0.837 -6.153 7.331 1.00 0.00 C ATOM 47 C PRO A 5 -1.866 -6.181 6.188 1.00 0.00 C ATOM 48 O PRO A 5 -1.981 -5.244 5.422 1.00 0.00 O ATOM 49 CB PRO A 5 -1.501 -5.689 8.635 1.00 0.00 C ATOM 50 CG PRO A 5 -0.477 -4.848 9.320 1.00 0.00 C ATOM 51 CD PRO A 5 0.363 -4.207 8.217 1.00 0.00 C ATOM 0 HA PRO A 5 -0.429 -7.162 7.394 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.408 -5.119 8.433 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.790 -6.539 9.253 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.951 -4.086 9.939 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.145 -5.453 9.979 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.000 -3.210 7.967 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.405 -4.100 8.520 1.00 0.00 H new ATOM 59 N HIS A 6 -2.590 -7.259 6.053 1.00 0.00 N ATOM 60 CA HIS A 6 -3.589 -7.367 4.946 1.00 0.00 C ATOM 61 C HIS A 6 -4.454 -6.101 4.867 1.00 0.00 C ATOM 62 O HIS A 6 -4.920 -5.581 5.863 1.00 0.00 O ATOM 63 CB HIS A 6 -4.484 -8.590 5.195 1.00 0.00 C ATOM 64 CG HIS A 6 -4.980 -9.154 3.885 1.00 0.00 C ATOM 65 ND1 HIS A 6 -5.666 -10.360 3.820 1.00 0.00 N ATOM 66 CD2 HIS A 6 -4.906 -8.697 2.587 1.00 0.00 C ATOM 67 CE1 HIS A 6 -5.974 -10.585 2.529 1.00 0.00 C ATOM 68 NE2 HIS A 6 -5.535 -9.603 1.741 1.00 0.00 N ATOM 0 H HIS A 6 -2.534 -8.074 6.664 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.058 -7.479 4.001 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.926 -9.352 5.739 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -5.331 -8.308 5.821 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -5.895 -10.966 4.608 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -4.433 -7.778 2.275 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -6.510 -11.453 2.175 1.00 0.00 H new ATOM 76 N ASN A 7 -4.677 -5.621 3.673 1.00 0.00 N ATOM 77 CA ASN A 7 -5.515 -4.406 3.461 1.00 0.00 C ATOM 78 C ASN A 7 -5.242 -3.321 4.513 1.00 0.00 C ATOM 79 O ASN A 7 -6.154 -2.648 4.952 1.00 0.00 O ATOM 80 CB ASN A 7 -6.993 -4.797 3.494 1.00 0.00 C ATOM 81 CG ASN A 7 -7.366 -5.299 4.889 1.00 0.00 C ATOM 82 OD1 ASN A 7 -7.080 -4.651 5.876 1.00 0.00 O ATOM 83 ND2 ASN A 7 -7.999 -6.434 5.014 1.00 0.00 N ATOM 0 H ASN A 7 -4.304 -6.030 2.816 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.255 -3.989 2.488 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.611 -3.939 3.229 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.190 -5.573 2.754 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.253 -6.777 5.940 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.239 -6.978 4.185 1.00 0.00 H new ATOM 90 N ARG A 8 -4.006 -3.099 4.893 1.00 0.00 N ATOM 91 CA ARG A 8 -3.733 -2.004 5.877 1.00 0.00 C ATOM 92 C ARG A 8 -3.368 -0.750 5.083 1.00 0.00 C ATOM 93 O ARG A 8 -3.200 -0.802 3.886 1.00 0.00 O ATOM 94 CB ARG A 8 -2.577 -2.366 6.827 1.00 0.00 C ATOM 95 CG ARG A 8 -2.907 -1.877 8.259 1.00 0.00 C ATOM 96 CD ARG A 8 -1.661 -1.292 8.941 1.00 0.00 C ATOM 97 NE ARG A 8 -1.604 0.179 8.695 1.00 0.00 N ATOM 98 CZ ARG A 8 -2.027 1.022 9.601 1.00 0.00 C ATOM 99 NH1 ARG A 8 -2.498 0.591 10.739 1.00 0.00 N ATOM 100 NH2 ARG A 8 -1.977 2.301 9.366 1.00 0.00 N ATOM 0 H ARG A 8 -3.189 -3.618 4.572 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.619 -1.844 6.491 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.418 -3.444 6.828 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.651 -1.908 6.480 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.692 -1.122 8.218 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.294 -2.707 8.850 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.692 -1.491 10.012 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.762 -1.772 8.553 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.232 0.530 7.813 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.538 -0.411 10.928 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.826 1.256 11.440 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.609 2.642 8.478 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.306 2.962 10.070 1.00 0.00 H new ATOM 114 N PHE A 9 -3.258 0.376 5.726 1.00 0.00 N ATOM 115 CA PHE A 9 -2.927 1.626 4.984 1.00 0.00 C ATOM 116 C PHE A 9 -1.452 1.633 4.561 1.00 0.00 C ATOM 117 O PHE A 9 -0.577 1.252 5.312 1.00 0.00 O ATOM 118 CB PHE A 9 -3.228 2.827 5.879 1.00 0.00 C ATOM 119 CG PHE A 9 -4.673 2.754 6.313 1.00 0.00 C ATOM 120 CD1 PHE A 9 -5.696 3.050 5.401 1.00 0.00 C ATOM 121 CD2 PHE A 9 -4.993 2.371 7.621 1.00 0.00 C ATOM 122 CE1 PHE A 9 -7.035 2.964 5.800 1.00 0.00 C ATOM 123 CE2 PHE A 9 -6.331 2.283 8.018 1.00 0.00 C ATOM 124 CZ PHE A 9 -7.354 2.581 7.108 1.00 0.00 C ATOM 0 H PHE A 9 -3.382 0.487 6.732 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.534 1.679 4.080 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.571 2.825 6.749 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.041 3.756 5.341 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.451 3.344 4.391 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.206 2.143 8.324 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -7.823 3.193 5.098 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.576 1.985 9.027 1.00 0.00 H new ATOM 0 HZ PHE A 9 -8.387 2.515 7.415 1.00 0.00 H new ATOM 134 N CYS A 10 -1.178 2.082 3.363 1.00 0.00 N ATOM 135 CA CYS A 10 0.233 2.141 2.871 1.00 0.00 C ATOM 136 C CYS A 10 0.353 3.306 1.884 1.00 0.00 C ATOM 137 O CYS A 10 -0.634 3.885 1.477 1.00 0.00 O ATOM 138 CB CYS A 10 0.604 0.817 2.173 1.00 0.00 C ATOM 139 SG CYS A 10 0.850 1.090 0.396 1.00 0.00 S ATOM 0 H CYS A 10 -1.877 2.413 2.698 1.00 0.00 H new ATOM 0 HA CYS A 10 0.914 2.291 3.709 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.513 0.407 2.614 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.186 0.082 2.329 1.00 0.00 H new ATOM 144 N ASN A 11 1.552 3.649 1.494 1.00 0.00 N ATOM 145 CA ASN A 11 1.732 4.773 0.527 1.00 0.00 C ATOM 146 C ASN A 11 2.488 4.269 -0.702 1.00 0.00 C ATOM 147 O ASN A 11 3.668 3.986 -0.649 1.00 0.00 O ATOM 148 CB ASN A 11 2.530 5.890 1.200 1.00 0.00 C ATOM 149 CG ASN A 11 1.644 6.590 2.232 1.00 0.00 C ATOM 150 OD1 ASN A 11 0.949 7.534 1.911 1.00 0.00 O ATOM 151 ND2 ASN A 11 1.628 6.155 3.462 1.00 0.00 N ATOM 0 H ASN A 11 2.414 3.200 1.803 1.00 0.00 H new ATOM 0 HA ASN A 11 0.759 5.155 0.219 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.417 5.479 1.683 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.876 6.606 0.455 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.032 6.607 4.155 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.212 5.363 3.730 1.00 0.00 H new ATOM 158 N ALA A 12 1.812 4.164 -1.811 1.00 0.00 N ATOM 159 CA ALA A 12 2.476 3.689 -3.057 1.00 0.00 C ATOM 160 C ALA A 12 3.669 4.594 -3.365 1.00 0.00 C ATOM 161 O ALA A 12 4.548 4.249 -4.129 1.00 0.00 O ATOM 162 CB ALA A 12 1.475 3.739 -4.218 1.00 0.00 C ATOM 0 H ALA A 12 0.822 4.388 -1.909 1.00 0.00 H new ATOM 0 HA ALA A 12 2.822 2.664 -2.924 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.959 3.392 -5.131 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.623 3.097 -3.992 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.130 4.764 -4.357 1.00 0.00 H new ATOM 168 N LEU A 13 3.683 5.768 -2.794 1.00 0.00 N ATOM 169 CA LEU A 13 4.789 6.726 -3.066 1.00 0.00 C ATOM 170 C LEU A 13 5.920 6.507 -2.053 1.00 0.00 C ATOM 171 O LEU A 13 6.915 5.878 -2.358 1.00 0.00 O ATOM 172 CB LEU A 13 4.232 8.147 -2.936 1.00 0.00 C ATOM 173 CG LEU A 13 5.216 9.172 -3.520 1.00 0.00 C ATOM 174 CD1 LEU A 13 4.548 10.553 -3.560 1.00 0.00 C ATOM 175 CD2 LEU A 13 6.484 9.248 -2.660 1.00 0.00 C ATOM 0 H LEU A 13 2.970 6.105 -2.147 1.00 0.00 H new ATOM 0 HA LEU A 13 5.188 6.573 -4.069 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.276 8.217 -3.455 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.043 8.374 -1.887 1.00 0.00 H new ATOM 0 HG LEU A 13 5.491 8.861 -4.528 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.244 11.282 -3.974 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.656 10.508 -4.185 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.269 10.851 -2.550 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.170 9.979 -3.088 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.219 9.549 -1.647 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.965 8.270 -2.634 1.00 0.00 H new ATOM 187 N SER A 14 5.784 7.018 -0.855 1.00 0.00 N ATOM 188 CA SER A 14 6.859 6.836 0.167 1.00 0.00 C ATOM 189 C SER A 14 6.298 6.082 1.372 1.00 0.00 C ATOM 190 O SER A 14 5.383 6.536 2.030 1.00 0.00 O ATOM 191 CB SER A 14 7.372 8.204 0.619 1.00 0.00 C ATOM 192 OG SER A 14 8.161 8.046 1.791 1.00 0.00 O ATOM 0 H SER A 14 4.975 7.553 -0.541 1.00 0.00 H new ATOM 0 HA SER A 14 7.679 6.265 -0.270 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.964 8.663 -0.173 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.534 8.872 0.818 1.00 0.00 H new ATOM 0 HG SER A 14 8.493 8.921 2.082 1.00 0.00 H new ATOM 198 N GLY A 15 6.848 4.938 1.669 1.00 0.00 N ATOM 199 CA GLY A 15 6.357 4.149 2.831 1.00 0.00 C ATOM 200 C GLY A 15 6.397 2.660 2.474 1.00 0.00 C ATOM 201 O GLY A 15 6.280 2.294 1.322 1.00 0.00 O ATOM 0 H GLY A 15 7.620 4.514 1.154 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.976 4.343 3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.340 4.448 3.087 1.00 0.00 H new ATOM 205 N PRO A 16 6.551 1.804 3.452 1.00 0.00 N ATOM 206 CA PRO A 16 6.597 0.328 3.233 1.00 0.00 C ATOM 207 C PRO A 16 5.400 -0.205 2.447 1.00 0.00 C ATOM 208 O PRO A 16 4.377 0.436 2.320 1.00 0.00 O ATOM 209 CB PRO A 16 6.575 -0.256 4.644 1.00 0.00 C ATOM 210 CG PRO A 16 7.133 0.812 5.509 1.00 0.00 C ATOM 211 CD PRO A 16 6.711 2.139 4.878 1.00 0.00 C ATOM 0 HA PRO A 16 7.473 0.056 2.645 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.562 -0.520 4.946 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.173 -1.166 4.704 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.752 0.727 6.527 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.219 0.737 5.568 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.782 2.512 5.310 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.465 2.912 5.027 1.00 0.00 H new ATOM 219 N ARG A 17 5.539 -1.394 1.938 1.00 0.00 N ATOM 220 CA ARG A 17 4.451 -2.043 1.169 1.00 0.00 C ATOM 221 C ARG A 17 4.070 -3.340 1.878 1.00 0.00 C ATOM 222 O ARG A 17 4.526 -3.610 2.970 1.00 0.00 O ATOM 223 CB ARG A 17 4.910 -2.353 -0.268 1.00 0.00 C ATOM 224 CG ARG A 17 6.445 -2.446 -0.328 1.00 0.00 C ATOM 225 CD ARG A 17 7.047 -1.078 -0.689 1.00 0.00 C ATOM 226 NE ARG A 17 8.328 -0.882 0.053 1.00 0.00 N ATOM 227 CZ ARG A 17 9.288 -0.157 -0.462 1.00 0.00 C ATOM 228 NH1 ARG A 17 9.160 0.352 -1.659 1.00 0.00 N ATOM 229 NH2 ARG A 17 10.383 0.051 0.216 1.00 0.00 N ATOM 0 H ARG A 17 6.385 -1.956 2.027 1.00 0.00 H new ATOM 0 HA ARG A 17 3.594 -1.372 1.114 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.468 -3.291 -0.604 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.559 -1.575 -0.945 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.834 -2.780 0.634 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.743 -3.189 -1.068 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.225 -1.020 -1.763 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.345 -0.283 -0.438 1.00 0.00 H new ATOM 0 HE ARG A 17 8.456 -1.316 0.967 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.309 0.185 -2.196 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.911 0.916 -2.056 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.491 -0.351 1.147 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.132 0.616 -0.185 1.00 0.00 H new ATOM 243 N CYS A 18 3.232 -4.142 1.284 1.00 0.00 N ATOM 244 CA CYS A 18 2.831 -5.410 1.957 1.00 0.00 C ATOM 245 C CYS A 18 3.884 -6.488 1.776 1.00 0.00 C ATOM 246 O CYS A 18 4.771 -6.395 0.949 1.00 0.00 O ATOM 247 CB CYS A 18 1.520 -5.947 1.392 1.00 0.00 C ATOM 248 SG CYS A 18 0.577 -6.664 2.762 1.00 0.00 S ATOM 0 H CYS A 18 2.810 -3.978 0.370 1.00 0.00 H new ATOM 0 HA CYS A 18 2.715 -5.172 3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.953 -5.147 0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.714 -6.699 0.627 1.00 0.00 H new ATOM 253 N CYS A 19 3.763 -7.531 2.543 1.00 0.00 N ATOM 254 CA CYS A 19 4.716 -8.653 2.432 1.00 0.00 C ATOM 255 C CYS A 19 4.349 -9.474 1.196 1.00 0.00 C ATOM 256 O CYS A 19 3.553 -9.067 0.364 1.00 0.00 O ATOM 257 CB CYS A 19 4.604 -9.537 3.676 1.00 0.00 C ATOM 258 SG CYS A 19 5.943 -9.191 4.857 1.00 0.00 S ATOM 0 H CYS A 19 3.035 -7.651 3.248 1.00 0.00 H new ATOM 0 HA CYS A 19 5.735 -8.276 2.347 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.640 -9.371 4.157 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.637 -10.586 3.383 1.00 0.00 H new ATOM 263 N SER A 20 4.914 -10.630 1.077 1.00 0.00 N ATOM 264 CA SER A 20 4.607 -11.478 -0.103 1.00 0.00 C ATOM 265 C SER A 20 3.174 -11.986 -0.014 1.00 0.00 C ATOM 266 O SER A 20 2.677 -12.311 1.047 1.00 0.00 O ATOM 267 CB SER A 20 5.567 -12.667 -0.143 1.00 0.00 C ATOM 268 OG SER A 20 5.590 -13.298 1.133 1.00 0.00 O ATOM 0 H SER A 20 5.576 -11.029 1.743 1.00 0.00 H new ATOM 0 HA SER A 20 4.724 -10.885 -1.010 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.252 -13.378 -0.907 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.568 -12.331 -0.413 1.00 0.00 H new ATOM 0 HG SER A 20 6.204 -14.062 1.109 1.00 0.00 H new ATOM 274 N GLY A 21 2.510 -12.064 -1.131 1.00 0.00 N ATOM 275 CA GLY A 21 1.110 -12.559 -1.135 1.00 0.00 C ATOM 276 C GLY A 21 0.130 -11.384 -1.131 1.00 0.00 C ATOM 277 O GLY A 21 -1.026 -11.552 -1.467 1.00 0.00 O ATOM 0 H GLY A 21 2.880 -11.805 -2.046 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.940 -13.180 -2.014 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.937 -13.188 -0.262 1.00 0.00 H new ATOM 281 N LEU A 22 0.558 -10.198 -0.751 1.00 0.00 N ATOM 282 CA LEU A 22 -0.405 -9.053 -0.732 1.00 0.00 C ATOM 283 C LEU A 22 0.179 -7.874 -1.526 1.00 0.00 C ATOM 284 O LEU A 22 1.363 -7.820 -1.792 1.00 0.00 O ATOM 285 CB LEU A 22 -0.678 -8.642 0.716 1.00 0.00 C ATOM 286 CG LEU A 22 -0.776 -9.889 1.615 1.00 0.00 C ATOM 287 CD1 LEU A 22 -0.676 -9.477 3.087 1.00 0.00 C ATOM 288 CD2 LEU A 22 -2.117 -10.598 1.383 1.00 0.00 C ATOM 0 H LEU A 22 1.511 -9.980 -0.460 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.344 -9.354 -1.196 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.119 -7.990 1.073 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.605 -8.072 0.771 1.00 0.00 H new ATOM 0 HG LEU A 22 0.042 -10.566 1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.746 -10.363 3.718 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.279 -8.981 3.262 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.490 -8.793 3.330 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.178 -11.479 2.022 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.934 -9.918 1.623 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.192 -10.902 0.339 1.00 0.00 H new ATOM 300 N LYS A 23 -0.651 -6.941 -1.925 1.00 0.00 N ATOM 301 CA LYS A 23 -0.161 -5.773 -2.726 1.00 0.00 C ATOM 302 C LYS A 23 -0.896 -4.502 -2.297 1.00 0.00 C ATOM 303 O LYS A 23 -2.000 -4.556 -1.803 1.00 0.00 O ATOM 304 CB LYS A 23 -0.409 -6.044 -4.198 1.00 0.00 C ATOM 305 CG LYS A 23 0.476 -7.204 -4.662 1.00 0.00 C ATOM 306 CD LYS A 23 0.186 -7.522 -6.132 1.00 0.00 C ATOM 307 CE LYS A 23 1.042 -8.714 -6.581 1.00 0.00 C ATOM 308 NZ LYS A 23 0.168 -9.745 -7.210 1.00 0.00 N ATOM 0 H LYS A 23 -1.652 -6.937 -1.730 1.00 0.00 H new ATOM 0 HA LYS A 23 0.906 -5.633 -2.555 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.459 -6.286 -4.362 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.193 -5.151 -4.784 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.527 -6.944 -4.537 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.290 -8.084 -4.046 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.872 -7.751 -6.263 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.403 -6.652 -6.752 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.801 -8.384 -7.290 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.568 -9.140 -5.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.748 -10.553 -7.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.540 -10.068 -6.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.314 -9.335 -8.035 1.00 0.00 H new ATOM 322 N CYS A 24 -0.292 -3.357 -2.465 1.00 0.00 N ATOM 323 CA CYS A 24 -0.965 -2.096 -2.038 1.00 0.00 C ATOM 324 C CYS A 24 -1.791 -1.471 -3.168 1.00 0.00 C ATOM 325 O CYS A 24 -1.269 -1.080 -4.194 1.00 0.00 O ATOM 326 CB CYS A 24 0.091 -1.090 -1.577 1.00 0.00 C ATOM 327 SG CYS A 24 -0.690 0.116 -0.474 1.00 0.00 S ATOM 0 H CYS A 24 0.634 -3.240 -2.877 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.645 -2.344 -1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.901 -1.604 -1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.531 -0.585 -2.437 1.00 0.00 H new ATOM 332 N LYS A 25 -3.080 -1.338 -2.962 1.00 0.00 N ATOM 333 CA LYS A 25 -3.951 -0.705 -3.970 1.00 0.00 C ATOM 334 C LYS A 25 -4.013 0.790 -3.673 1.00 0.00 C ATOM 335 O LYS A 25 -4.005 1.185 -2.531 1.00 0.00 O ATOM 336 CB LYS A 25 -5.359 -1.258 -3.830 1.00 0.00 C ATOM 337 CG LYS A 25 -5.407 -2.734 -4.211 1.00 0.00 C ATOM 338 CD LYS A 25 -6.872 -3.174 -4.320 1.00 0.00 C ATOM 339 CE LYS A 25 -7.608 -2.869 -3.011 1.00 0.00 C ATOM 340 NZ LYS A 25 -8.790 -3.766 -2.881 1.00 0.00 N ATOM 0 H LYS A 25 -3.562 -1.651 -2.119 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.563 -0.898 -4.970 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.702 -1.132 -2.803 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.041 -0.692 -4.465 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.894 -2.895 -5.159 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.889 -3.333 -3.462 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.356 -2.656 -5.148 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.925 -4.241 -4.537 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.937 -3.010 -2.164 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.926 -1.827 -2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.662 -3.207 -2.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.759 -4.491 -3.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.775 -4.227 -1.949 1.00 0.00 H new ATOM 354 N GLU A 26 -4.094 1.622 -4.670 1.00 0.00 N ATOM 355 CA GLU A 26 -4.177 3.078 -4.413 1.00 0.00 C ATOM 356 C GLU A 26 -5.653 3.492 -4.314 1.00 0.00 C ATOM 357 O GLU A 26 -6.438 3.219 -5.200 1.00 0.00 O ATOM 358 CB GLU A 26 -3.517 3.834 -5.564 1.00 0.00 C ATOM 359 CG GLU A 26 -3.542 5.341 -5.287 1.00 0.00 C ATOM 360 CD GLU A 26 -2.549 5.671 -4.171 1.00 0.00 C ATOM 361 OE1 GLU A 26 -1.608 4.917 -4.007 1.00 0.00 O ATOM 362 OE2 GLU A 26 -2.751 6.667 -3.497 1.00 0.00 O ATOM 0 H GLU A 26 -4.106 1.353 -5.654 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.666 3.314 -3.480 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -2.488 3.496 -5.689 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.038 3.619 -6.497 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.285 5.892 -6.192 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.546 5.652 -4.999 1.00 0.00 H new ATOM 369 N LEU A 27 -6.040 4.152 -3.250 1.00 0.00 N ATOM 370 CA LEU A 27 -7.465 4.585 -3.110 1.00 0.00 C ATOM 371 C LEU A 27 -7.609 6.060 -3.497 1.00 0.00 C ATOM 372 O LEU A 27 -8.702 6.553 -3.701 1.00 0.00 O ATOM 373 CB LEU A 27 -7.910 4.387 -1.666 1.00 0.00 C ATOM 374 CG LEU A 27 -8.965 3.276 -1.581 1.00 0.00 C ATOM 375 CD1 LEU A 27 -9.225 2.916 -0.110 1.00 0.00 C ATOM 376 CD2 LEU A 27 -10.275 3.763 -2.227 1.00 0.00 C ATOM 0 H LEU A 27 -5.431 4.409 -2.473 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.089 3.986 -3.773 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.051 4.130 -1.046 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.320 5.318 -1.274 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.601 2.394 -2.109 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.975 2.127 -0.056 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.299 2.569 0.349 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.586 3.796 0.422 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -11.025 2.975 -2.167 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.634 4.647 -1.699 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.094 4.013 -3.272 1.00 0.00 H new ATOM 388 N SER A 28 -6.518 6.764 -3.600 1.00 0.00 N ATOM 389 CA SER A 28 -6.588 8.205 -3.970 1.00 0.00 C ATOM 390 C SER A 28 -5.182 8.702 -4.292 1.00 0.00 C ATOM 391 O SER A 28 -4.311 7.933 -4.643 1.00 0.00 O ATOM 392 CB SER A 28 -7.161 9.011 -2.803 1.00 0.00 C ATOM 393 OG SER A 28 -8.292 8.333 -2.274 1.00 0.00 O ATOM 0 H SER A 28 -5.577 6.403 -3.443 1.00 0.00 H new ATOM 0 HA SER A 28 -7.233 8.330 -4.839 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.405 9.139 -2.029 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.445 10.008 -3.140 1.00 0.00 H new ATOM 0 HG SER A 28 -8.812 7.943 -3.007 1.00 0.00 H new ATOM 399 N ILE A 29 -4.944 9.978 -4.185 1.00 0.00 N ATOM 400 CA ILE A 29 -3.586 10.492 -4.501 1.00 0.00 C ATOM 401 C ILE A 29 -2.575 9.964 -3.470 1.00 0.00 C ATOM 402 O ILE A 29 -1.493 9.539 -3.830 1.00 0.00 O ATOM 403 CB ILE A 29 -3.605 12.026 -4.505 1.00 0.00 C ATOM 404 CG1 ILE A 29 -2.284 12.566 -5.089 1.00 0.00 C ATOM 405 CG2 ILE A 29 -3.788 12.539 -3.078 1.00 0.00 C ATOM 406 CD1 ILE A 29 -2.576 13.427 -6.321 1.00 0.00 C ATOM 0 H ILE A 29 -5.624 10.681 -3.895 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.285 10.144 -5.489 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.434 12.373 -5.122 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.758 13.156 -4.338 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.630 11.737 -5.360 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.801 13.629 -3.082 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.730 12.166 -2.675 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.964 12.189 -2.457 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.640 13.806 -6.730 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.083 12.824 -7.074 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.213 14.264 -6.037 1.00 0.00 H new ATOM 418 N TRP A 30 -2.904 9.976 -2.194 1.00 0.00 N ATOM 419 CA TRP A 30 -1.942 9.465 -1.173 1.00 0.00 C ATOM 420 C TRP A 30 -2.555 8.324 -0.339 1.00 0.00 C ATOM 421 O TRP A 30 -2.068 8.017 0.732 1.00 0.00 O ATOM 422 CB TRP A 30 -1.509 10.610 -0.244 1.00 0.00 C ATOM 423 CG TRP A 30 -2.516 11.724 -0.187 1.00 0.00 C ATOM 424 CD1 TRP A 30 -2.179 13.035 -0.171 1.00 0.00 C ATOM 425 CD2 TRP A 30 -3.978 11.682 -0.118 1.00 0.00 C ATOM 426 NE1 TRP A 30 -3.328 13.798 -0.111 1.00 0.00 N ATOM 427 CE2 TRP A 30 -4.461 13.015 -0.077 1.00 0.00 C ATOM 428 CE3 TRP A 30 -4.926 10.643 -0.095 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -5.823 13.302 -0.013 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -6.300 10.932 -0.031 1.00 0.00 C ATOM 431 CH2 TRP A 30 -6.745 12.258 0.009 1.00 0.00 C ATOM 0 H TRP A 30 -3.792 10.316 -1.824 1.00 0.00 H new ATOM 0 HA TRP A 30 -1.074 9.069 -1.700 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.351 10.217 0.760 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -0.553 11.007 -0.585 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -1.171 13.422 -0.200 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -3.337 14.818 -0.094 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.596 9.615 -0.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -6.162 14.327 0.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -7.017 10.125 -0.013 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -7.803 12.472 0.057 1.00 0.00 H new ATOM 442 N ASP A 31 -3.606 7.691 -0.802 1.00 0.00 N ATOM 443 CA ASP A 31 -4.217 6.576 -0.001 1.00 0.00 C ATOM 444 C ASP A 31 -4.038 5.236 -0.722 1.00 0.00 C ATOM 445 O ASP A 31 -4.330 5.103 -1.893 1.00 0.00 O ATOM 446 CB ASP A 31 -5.713 6.839 0.203 1.00 0.00 C ATOM 447 CG ASP A 31 -5.907 7.915 1.274 1.00 0.00 C ATOM 448 OD1 ASP A 31 -4.923 8.301 1.884 1.00 0.00 O ATOM 449 OD2 ASP A 31 -7.035 8.339 1.461 1.00 0.00 O ATOM 0 H ASP A 31 -4.065 7.893 -1.690 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.714 6.533 0.965 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.167 7.160 -0.735 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.216 5.920 0.502 1.00 0.00 H new ATOM 454 N SER A 32 -3.570 4.237 -0.019 1.00 0.00 N ATOM 455 CA SER A 32 -3.383 2.893 -0.644 1.00 0.00 C ATOM 456 C SER A 32 -3.530 1.812 0.445 1.00 0.00 C ATOM 457 O SER A 32 -3.321 2.086 1.610 1.00 0.00 O ATOM 458 CB SER A 32 -1.984 2.820 -1.253 1.00 0.00 C ATOM 459 OG SER A 32 -1.730 4.013 -1.978 1.00 0.00 O ATOM 0 H SER A 32 -3.308 4.295 0.965 1.00 0.00 H new ATOM 0 HA SER A 32 -4.129 2.732 -1.423 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.239 2.691 -0.468 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.906 1.956 -1.912 1.00 0.00 H new ATOM 0 HG SER A 32 -1.739 3.820 -2.939 1.00 0.00 H new ATOM 465 N ARG A 33 -3.864 0.582 0.097 1.00 0.00 N ATOM 466 CA ARG A 33 -3.980 -0.466 1.162 1.00 0.00 C ATOM 467 C ARG A 33 -3.411 -1.802 0.682 1.00 0.00 C ATOM 468 O ARG A 33 -3.619 -2.217 -0.439 1.00 0.00 O ATOM 469 CB ARG A 33 -5.438 -0.672 1.577 1.00 0.00 C ATOM 470 CG ARG A 33 -5.969 0.594 2.244 1.00 0.00 C ATOM 471 CD ARG A 33 -7.395 0.347 2.730 1.00 0.00 C ATOM 472 NE ARG A 33 -7.344 -0.550 3.921 1.00 0.00 N ATOM 473 CZ ARG A 33 -8.448 -0.974 4.472 1.00 0.00 C ATOM 474 NH1 ARG A 33 -9.601 -0.598 3.997 1.00 0.00 N ATOM 475 NH2 ARG A 33 -8.397 -1.772 5.505 1.00 0.00 N ATOM 0 H ARG A 33 -4.056 0.269 -0.855 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.407 -0.114 2.020 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.043 -0.915 0.704 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.515 -1.515 2.263 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.330 0.873 3.082 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.951 1.425 1.539 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.876 1.291 2.988 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.991 -0.108 1.939 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.443 -0.833 4.306 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.642 0.029 3.193 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.463 -0.930 4.429 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.494 -2.063 5.880 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.260 -2.104 5.936 1.00 0.00 H new ATOM 489 N CYS A 34 -2.706 -2.482 1.547 1.00 0.00 N ATOM 490 CA CYS A 34 -2.113 -3.803 1.189 1.00 0.00 C ATOM 491 C CYS A 34 -3.208 -4.830 0.915 1.00 0.00 C ATOM 492 O CYS A 34 -3.765 -5.405 1.819 1.00 0.00 O ATOM 493 CB CYS A 34 -1.254 -4.296 2.349 1.00 0.00 C ATOM 494 SG CYS A 34 -1.327 -6.100 2.433 1.00 0.00 S ATOM 0 H CYS A 34 -2.514 -2.173 2.500 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.509 -3.682 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.223 -3.969 2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.607 -3.864 3.285 1.00 0.00 H new ATOM 499 N LEU A 35 -3.499 -5.094 -0.318 1.00 0.00 N ATOM 500 CA LEU A 35 -4.540 -6.113 -0.628 1.00 0.00 C ATOM 501 C LEU A 35 -3.858 -7.414 -1.043 1.00 0.00 C ATOM 502 O LEU A 35 -3.832 -8.372 -0.295 1.00 0.00 O ATOM 503 CB LEU A 35 -5.422 -5.595 -1.766 1.00 0.00 C ATOM 504 CG LEU A 35 -6.642 -6.508 -2.018 1.00 0.00 C ATOM 505 CD1 LEU A 35 -6.314 -7.543 -3.098 1.00 0.00 C ATOM 506 CD2 LEU A 35 -7.082 -7.237 -0.741 1.00 0.00 C ATOM 0 H LEU A 35 -3.065 -4.652 -1.129 1.00 0.00 H new ATOM 0 HA LEU A 35 -5.159 -6.298 0.250 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.766 -4.589 -1.528 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.830 -5.522 -2.678 1.00 0.00 H new ATOM 0 HG LEU A 35 -7.461 -5.869 -2.349 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -7.182 -8.181 -3.267 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.054 -7.032 -4.025 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -5.472 -8.154 -2.772 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -7.943 -7.869 -0.961 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -6.263 -7.855 -0.374 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -7.354 -6.506 0.020 1.00 0.00 H new