USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 246 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 34 TYR OH : rot 30:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -173:sc= 2.09 (180deg=1.93) USER MOD Single : A 19 GLN : amide:sc= -0.104 K(o=-0.1,f=-8!) USER MOD Single : A 22 LYS NZ :NH3+ 139:sc= 0.671 (180deg=-0.0826) USER MOD Single : A 23 ASN : amide:sc= 0.199 K(o=0.2,f=-3.8!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -3.518 -4.768 5.717 1.00 0.00 N ATOM 24 CA ALA A 3 -4.897 -4.857 6.176 1.00 0.00 C ATOM 25 C ALA A 3 -5.490 -3.456 6.438 1.00 0.00 C ATOM 26 O ALA A 3 -5.773 -3.078 7.582 1.00 0.00 O ATOM 27 CB ALA A 3 -4.862 -5.734 7.423 1.00 0.00 C ATOM 0 HA ALA A 3 -5.552 -5.297 5.424 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.871 -5.842 7.820 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.466 -6.717 7.166 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.223 -5.271 8.175 1.00 0.00 H new ATOM 33 N ILE A 4 -5.610 -2.671 5.365 1.00 0.00 N ATOM 34 CA ILE A 4 -5.973 -1.253 5.372 1.00 0.00 C ATOM 35 C ILE A 4 -7.020 -0.952 4.301 1.00 0.00 C ATOM 36 O ILE A 4 -7.169 -1.698 3.331 1.00 0.00 O ATOM 37 CB ILE A 4 -4.723 -0.379 5.132 1.00 0.00 C ATOM 38 CG1 ILE A 4 -3.988 -0.779 3.832 1.00 0.00 C ATOM 39 CG2 ILE A 4 -3.784 -0.475 6.342 1.00 0.00 C ATOM 40 CD1 ILE A 4 -3.000 0.273 3.348 1.00 0.00 C ATOM 0 H ILE A 4 -5.449 -3.025 4.422 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.395 -1.020 6.349 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.047 0.655 5.012 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.457 -1.717 3.997 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.724 -0.963 3.049 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.903 0.143 6.169 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.303 -0.125 7.234 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.478 -1.511 6.484 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.520 -0.072 2.432 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.529 1.206 3.151 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.242 0.440 4.114 1.00 0.00 H new ATOM 52 N SER A 5 -7.674 0.197 4.427 1.00 0.00 N ATOM 53 CA SER A 5 -8.549 0.729 3.388 1.00 0.00 C ATOM 54 C SER A 5 -7.713 1.347 2.257 1.00 0.00 C ATOM 55 O SER A 5 -6.896 2.246 2.462 1.00 0.00 O ATOM 56 CB SER A 5 -9.551 1.717 3.993 1.00 0.00 C ATOM 57 OG SER A 5 -10.397 1.021 4.900 1.00 0.00 O ATOM 0 H SER A 5 -7.612 0.788 5.256 1.00 0.00 H new ATOM 0 HA SER A 5 -9.130 -0.081 2.948 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.024 2.519 4.510 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.144 2.181 3.205 1.00 0.00 H new ATOM 0 HG SER A 5 -11.040 1.647 5.293 1.00 0.00 H new ATOM 63 N CYS A 6 -7.906 0.858 1.036 1.00 0.00 N ATOM 64 CA CYS A 6 -7.277 1.423 -0.160 1.00 0.00 C ATOM 65 C CYS A 6 -7.748 2.854 -0.485 1.00 0.00 C ATOM 66 O CYS A 6 -6.941 3.654 -0.960 1.00 0.00 O ATOM 67 CB CYS A 6 -7.544 0.480 -1.327 1.00 0.00 C ATOM 68 SG CYS A 6 -6.933 1.048 -2.931 1.00 0.00 S ATOM 0 H CYS A 6 -8.505 0.055 0.844 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.207 1.512 0.028 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.090 -0.486 -1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.619 0.317 -1.403 1.00 0.00 H new ATOM 73 N VAL A 7 -9.006 3.223 -0.191 1.00 0.00 N ATOM 74 CA VAL A 7 -9.511 4.587 -0.478 1.00 0.00 C ATOM 75 C VAL A 7 -8.722 5.682 0.240 1.00 0.00 C ATOM 76 O VAL A 7 -8.401 6.701 -0.380 1.00 0.00 O ATOM 77 CB VAL A 7 -11.007 4.755 -0.164 1.00 0.00 C ATOM 78 CG1 VAL A 7 -11.848 3.879 -1.103 1.00 0.00 C ATOM 79 CG2 VAL A 7 -11.423 4.473 1.288 1.00 0.00 C ATOM 0 H VAL A 7 -9.692 2.605 0.242 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.367 4.704 -1.552 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.197 5.817 -0.323 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.905 4.007 -0.870 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.666 4.174 -2.136 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -11.571 2.833 -0.970 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.497 4.622 1.394 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -11.173 3.444 1.545 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.894 5.153 1.956 1.00 0.00 H new ATOM 89 N GLY A 8 -8.370 5.407 1.502 1.00 0.00 N ATOM 90 CA GLY A 8 -7.486 6.154 2.396 1.00 0.00 C ATOM 91 C GLY A 8 -7.117 7.566 1.958 1.00 0.00 C ATOM 92 O GLY A 8 -7.956 8.466 1.908 1.00 0.00 O ATOM 0 H GLY A 8 -8.734 4.574 1.965 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.961 6.213 3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.566 5.584 2.522 1.00 0.00 H new ATOM 96 N SER A 9 -5.843 7.726 1.607 1.00 0.00 N ATOM 97 CA SER A 9 -5.300 8.935 0.973 1.00 0.00 C ATOM 98 C SER A 9 -4.419 8.499 -0.208 1.00 0.00 C ATOM 99 O SER A 9 -4.683 8.911 -1.344 1.00 0.00 O ATOM 100 CB SER A 9 -4.626 9.801 2.044 1.00 0.00 C ATOM 101 OG SER A 9 -3.821 10.810 1.466 1.00 0.00 O ATOM 0 H SER A 9 -5.139 7.004 1.757 1.00 0.00 H new ATOM 0 HA SER A 9 -6.066 9.580 0.543 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.388 10.259 2.675 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.014 9.171 2.690 1.00 0.00 H new ATOM 0 HG SER A 9 -3.407 11.345 2.175 1.00 0.00 H new ATOM 107 N PRO A 10 -3.433 7.609 0.015 1.00 0.00 N ATOM 108 CA PRO A 10 -2.774 6.839 -1.031 1.00 0.00 C ATOM 109 C PRO A 10 -3.457 5.457 -1.134 1.00 0.00 C ATOM 110 O PRO A 10 -4.255 5.087 -0.267 1.00 0.00 O ATOM 111 CB PRO A 10 -1.336 6.702 -0.547 1.00 0.00 C ATOM 112 CG PRO A 10 -1.531 6.518 0.957 1.00 0.00 C ATOM 113 CD PRO A 10 -2.698 7.447 1.266 1.00 0.00 C ATOM 0 HA PRO A 10 -2.824 7.302 -2.016 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.831 5.850 -1.001 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.741 7.586 -0.777 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.761 5.483 1.211 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.637 6.793 1.517 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -3.337 7.024 2.041 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -2.342 8.409 1.636 1.00 0.00 H new ATOM 121 N GLU A 11 -3.088 4.636 -2.118 1.00 0.00 N ATOM 122 CA GLU A 11 -3.616 3.270 -2.253 1.00 0.00 C ATOM 123 C GLU A 11 -2.988 2.272 -1.266 1.00 0.00 C ATOM 124 O GLU A 11 -3.625 1.897 -0.277 1.00 0.00 O ATOM 125 CB GLU A 11 -3.500 2.754 -3.699 1.00 0.00 C ATOM 126 CG GLU A 11 -4.378 3.550 -4.672 1.00 0.00 C ATOM 127 CD GLU A 11 -4.383 2.983 -6.097 1.00 0.00 C ATOM 128 OE1 GLU A 11 -3.911 1.856 -6.360 1.00 0.00 O ATOM 129 OE2 GLU A 11 -4.895 3.688 -7.000 1.00 0.00 O ATOM 0 H GLU A 11 -2.418 4.894 -2.843 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.673 3.339 -1.995 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.460 2.812 -4.021 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.786 1.703 -3.732 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.400 3.569 -4.294 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.030 4.582 -4.702 1.00 0.00 H new ATOM 136 N CYS A 12 -1.742 1.844 -1.509 1.00 0.00 N ATOM 137 CA CYS A 12 -1.145 0.699 -0.811 1.00 0.00 C ATOM 138 C CYS A 12 0.291 0.908 -0.284 1.00 0.00 C ATOM 139 O CYS A 12 0.440 1.097 0.926 1.00 0.00 O ATOM 140 CB CYS A 12 -1.322 -0.552 -1.694 1.00 0.00 C ATOM 141 SG CYS A 12 -0.600 -2.094 -1.092 1.00 0.00 S ATOM 0 H CYS A 12 -1.122 2.280 -2.192 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.686 0.562 0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.390 -0.714 -1.841 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.894 -0.338 -2.673 1.00 0.00 H new ATOM 146 N PRO A 13 1.354 0.914 -1.117 1.00 0.00 N ATOM 147 CA PRO A 13 2.734 0.853 -0.627 1.00 0.00 C ATOM 148 C PRO A 13 3.175 1.976 0.338 1.00 0.00 C ATOM 149 O PRO A 13 3.811 1.639 1.341 1.00 0.00 O ATOM 150 CB PRO A 13 3.618 0.716 -1.873 1.00 0.00 C ATOM 151 CG PRO A 13 2.760 1.207 -3.037 1.00 0.00 C ATOM 152 CD PRO A 13 1.333 0.930 -2.573 1.00 0.00 C ATOM 0 HA PRO A 13 2.835 -0.008 0.034 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.527 1.310 -1.777 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.928 -0.318 -2.023 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.919 2.267 -3.233 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.992 0.674 -3.959 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.652 1.698 -2.940 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.979 -0.024 -2.964 1.00 0.00 H new ATOM 160 N PRO A 14 2.810 3.267 0.179 1.00 0.00 N ATOM 161 CA PRO A 14 3.256 4.302 1.118 1.00 0.00 C ATOM 162 C PRO A 14 2.474 4.263 2.447 1.00 0.00 C ATOM 163 O PRO A 14 2.892 4.889 3.419 1.00 0.00 O ATOM 164 CB PRO A 14 3.067 5.620 0.368 1.00 0.00 C ATOM 165 CG PRO A 14 1.810 5.330 -0.438 1.00 0.00 C ATOM 166 CD PRO A 14 1.970 3.869 -0.852 1.00 0.00 C ATOM 0 HA PRO A 14 4.294 4.156 1.417 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.935 6.463 1.046 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.919 5.855 -0.270 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.910 5.480 0.158 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.731 5.985 -1.306 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.003 3.369 -0.913 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.434 3.787 -1.835 1.00 0.00 H new ATOM 174 N LYS A 15 1.372 3.500 2.512 1.00 0.00 N ATOM 175 CA LYS A 15 0.567 3.247 3.720 1.00 0.00 C ATOM 176 C LYS A 15 0.969 1.929 4.416 1.00 0.00 C ATOM 177 O LYS A 15 0.231 1.448 5.279 1.00 0.00 O ATOM 178 CB LYS A 15 -0.935 3.306 3.348 1.00 0.00 C ATOM 179 CG LYS A 15 -1.812 3.790 4.518 1.00 0.00 C ATOM 180 CD LYS A 15 -3.337 3.791 4.319 1.00 0.00 C ATOM 181 CE LYS A 15 -3.838 4.463 3.032 1.00 0.00 C ATOM 182 NZ LYS A 15 -4.326 3.510 2.001 1.00 0.00 N ATOM 0 H LYS A 15 1.001 3.022 1.691 1.00 0.00 H new ATOM 0 HA LYS A 15 0.764 4.026 4.457 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.070 3.973 2.497 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.268 2.317 3.033 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.588 3.168 5.384 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.506 4.806 4.768 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.687 2.759 4.329 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.796 4.292 5.171 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.644 5.152 3.285 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.030 5.059 2.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.535 4.026 1.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.595 2.794 1.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.190 3.043 2.342 1.00 0.00 H new ATOM 196 N CYS A 16 2.094 1.319 4.021 1.00 0.00 N ATOM 197 CA CYS A 16 2.500 -0.033 4.438 1.00 0.00 C ATOM 198 C CYS A 16 3.726 -0.120 5.371 1.00 0.00 C ATOM 199 O CYS A 16 3.897 -1.137 6.046 1.00 0.00 O ATOM 200 CB CYS A 16 2.693 -0.862 3.162 1.00 0.00 C ATOM 201 SG CYS A 16 2.540 -2.645 3.415 1.00 0.00 S ATOM 0 H CYS A 16 2.763 1.759 3.389 1.00 0.00 H new ATOM 0 HA CYS A 16 1.704 -0.430 5.068 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.959 -0.546 2.421 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.678 -0.647 2.747 1.00 0.00 H new ATOM 206 N ARG A 17 4.588 0.907 5.417 1.00 0.00 N ATOM 207 CA ARG A 17 5.727 1.019 6.342 1.00 0.00 C ATOM 208 C ARG A 17 6.216 2.460 6.518 1.00 0.00 C ATOM 209 O ARG A 17 5.974 3.316 5.670 1.00 0.00 O ATOM 210 CB ARG A 17 6.859 0.095 5.885 1.00 0.00 C ATOM 211 CG ARG A 17 7.464 0.485 4.534 1.00 0.00 C ATOM 212 CD ARG A 17 8.537 -0.511 4.101 1.00 0.00 C ATOM 213 NE ARG A 17 9.647 -0.550 5.063 1.00 0.00 N ATOM 214 CZ ARG A 17 10.586 -1.457 5.253 1.00 0.00 C ATOM 215 NH1 ARG A 17 10.643 -2.605 4.636 1.00 0.00 N ATOM 216 NH2 ARG A 17 11.529 -1.196 6.106 1.00 0.00 N ATOM 0 H ARG A 17 4.509 1.709 4.791 1.00 0.00 H new ATOM 0 HA ARG A 17 5.382 0.703 7.326 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.645 0.098 6.640 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.481 -0.925 5.823 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.678 0.528 3.780 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.897 1.483 4.601 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.098 -1.504 4.008 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.915 -0.236 3.116 1.00 0.00 H new ATOM 0 HE ARG A 17 9.700 0.256 5.686 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.928 -2.852 3.952 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.403 -3.255 4.838 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.531 -0.309 6.609 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.268 -1.878 6.274 1.00 0.00 H new ATOM 230 N ALA A 18 6.984 2.690 7.579 1.00 0.00 N ATOM 231 CA ALA A 18 7.379 3.997 8.113 1.00 0.00 C ATOM 232 C ALA A 18 8.129 4.914 7.125 1.00 0.00 C ATOM 233 O ALA A 18 7.847 6.112 7.036 1.00 0.00 O ATOM 234 CB ALA A 18 8.263 3.720 9.335 1.00 0.00 C ATOM 0 H ALA A 18 7.374 1.922 8.126 1.00 0.00 H new ATOM 0 HA ALA A 18 6.468 4.546 8.352 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.586 4.665 9.772 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.696 3.153 10.073 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.137 3.145 9.029 1.00 0.00 H new ATOM 240 N GLN A 19 9.090 4.349 6.395 1.00 0.00 N ATOM 241 CA GLN A 19 9.969 5.024 5.426 1.00 0.00 C ATOM 242 C GLN A 19 9.491 4.886 3.965 1.00 0.00 C ATOM 243 O GLN A 19 10.157 5.349 3.032 1.00 0.00 O ATOM 244 CB GLN A 19 11.417 4.556 5.632 1.00 0.00 C ATOM 245 CG GLN A 19 11.669 3.085 5.288 1.00 0.00 C ATOM 246 CD GLN A 19 11.267 2.124 6.401 1.00 0.00 C ATOM 247 OE1 GLN A 19 10.109 1.755 6.536 1.00 0.00 O ATOM 248 NE2 GLN A 19 12.165 1.646 7.229 1.00 0.00 N ATOM 0 H GLN A 19 9.292 3.352 6.464 1.00 0.00 H new ATOM 0 HA GLN A 19 9.924 6.096 5.620 1.00 0.00 H new ATOM 0 HB2 GLN A 19 12.075 5.175 5.022 1.00 0.00 H new ATOM 0 HB3 GLN A 19 11.694 4.724 6.673 1.00 0.00 H new ATOM 0 HG2 GLN A 19 11.117 2.832 4.383 1.00 0.00 H new ATOM 0 HG3 GLN A 19 12.727 2.948 5.065 1.00 0.00 H new ATOM 0 HE21 GLN A 19 13.140 1.933 7.145 1.00 0.00 H new ATOM 0 HE22 GLN A 19 11.888 0.988 7.957 1.00 0.00 H new ATOM 257 N GLY A 20 8.338 4.238 3.777 1.00 0.00 N ATOM 258 CA GLY A 20 7.741 3.857 2.499 1.00 0.00 C ATOM 259 C GLY A 20 8.292 2.565 1.906 1.00 0.00 C ATOM 260 O GLY A 20 9.374 2.094 2.258 1.00 0.00 O ATOM 0 H GLY A 20 7.761 3.948 4.567 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.664 3.751 2.632 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.896 4.665 1.784 1.00 0.00 H new ATOM 264 N CYS A 21 7.472 1.942 1.059 1.00 0.00 N ATOM 265 CA CYS A 21 7.661 0.590 0.533 1.00 0.00 C ATOM 266 C CYS A 21 8.120 0.609 -0.929 1.00 0.00 C ATOM 267 O CYS A 21 7.759 1.499 -1.705 1.00 0.00 O ATOM 268 CB CYS A 21 6.346 -0.176 0.722 1.00 0.00 C ATOM 269 SG CYS A 21 6.366 -1.892 1.282 1.00 0.00 S ATOM 0 H CYS A 21 6.623 2.384 0.706 1.00 0.00 H new ATOM 0 HA CYS A 21 8.457 0.084 1.079 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.743 0.389 1.433 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.819 -0.154 -0.232 1.00 0.00 H new ATOM 274 N LYS A 22 8.864 -0.427 -1.321 1.00 0.00 N ATOM 275 CA LYS A 22 9.419 -0.603 -2.676 1.00 0.00 C ATOM 276 C LYS A 22 8.318 -0.740 -3.731 1.00 0.00 C ATOM 277 O LYS A 22 8.264 0.073 -4.652 1.00 0.00 O ATOM 278 CB LYS A 22 10.434 -1.763 -2.728 1.00 0.00 C ATOM 279 CG LYS A 22 11.615 -1.512 -1.776 1.00 0.00 C ATOM 280 CD LYS A 22 12.845 -2.386 -2.047 1.00 0.00 C ATOM 281 CE LYS A 22 12.692 -3.871 -1.703 1.00 0.00 C ATOM 282 NZ LYS A 22 12.821 -4.129 -0.250 1.00 0.00 N ATOM 0 H LYS A 22 9.107 -1.192 -0.691 1.00 0.00 H new ATOM 0 HA LYS A 22 9.969 0.305 -2.922 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.938 -2.696 -2.459 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.803 -1.881 -3.747 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.906 -0.464 -1.847 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.283 -1.682 -0.752 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.103 -2.301 -3.103 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.685 -1.985 -1.480 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.719 -4.223 -2.047 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.447 -4.445 -2.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.111 -4.830 0.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.773 -4.494 -0.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.670 -3.244 0.275 1.00 0.00 H new ATOM 296 N ASN A 23 7.396 -1.692 -3.563 1.00 0.00 N ATOM 297 CA ASN A 23 6.176 -1.772 -4.376 1.00 0.00 C ATOM 298 C ASN A 23 5.038 -2.539 -3.673 1.00 0.00 C ATOM 299 O ASN A 23 5.267 -3.361 -2.785 1.00 0.00 O ATOM 300 CB ASN A 23 6.496 -2.390 -5.756 1.00 0.00 C ATOM 301 CG ASN A 23 5.639 -1.838 -6.884 1.00 0.00 C ATOM 302 OD1 ASN A 23 4.657 -1.138 -6.674 1.00 0.00 O ATOM 303 ND2 ASN A 23 5.993 -2.124 -8.110 1.00 0.00 N ATOM 0 H ASN A 23 7.473 -2.428 -2.861 1.00 0.00 H new ATOM 0 HA ASN A 23 5.814 -0.754 -4.517 1.00 0.00 H new ATOM 0 HB2 ASN A 23 7.546 -2.214 -5.989 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.359 -3.470 -5.702 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.450 -1.763 -8.895 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.812 -2.708 -8.281 1.00 0.00 H new ATOM 310 N GLY A 24 3.810 -2.275 -4.108 1.00 0.00 N ATOM 311 CA GLY A 24 2.557 -2.873 -3.626 1.00 0.00 C ATOM 312 C GLY A 24 1.396 -2.523 -4.545 1.00 0.00 C ATOM 313 O GLY A 24 1.503 -1.587 -5.340 1.00 0.00 O ATOM 0 H GLY A 24 3.647 -1.597 -4.852 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.666 -3.956 -3.568 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.346 -2.519 -2.617 1.00 0.00 H new ATOM 317 N LYS A 25 0.290 -3.259 -4.434 1.00 0.00 N ATOM 318 CA LYS A 25 -0.921 -3.051 -5.233 1.00 0.00 C ATOM 319 C LYS A 25 -2.189 -3.100 -4.383 1.00 0.00 C ATOM 320 O LYS A 25 -2.247 -3.775 -3.357 1.00 0.00 O ATOM 321 CB LYS A 25 -0.961 -4.071 -6.388 1.00 0.00 C ATOM 322 CG LYS A 25 -0.021 -3.757 -7.561 1.00 0.00 C ATOM 323 CD LYS A 25 -0.284 -2.428 -8.281 1.00 0.00 C ATOM 324 CE LYS A 25 -1.717 -2.211 -8.786 1.00 0.00 C ATOM 325 NZ LYS A 25 -1.831 -0.903 -9.477 1.00 0.00 N ATOM 0 H LYS A 25 0.208 -4.032 -3.774 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.885 -2.047 -5.656 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.709 -5.055 -5.993 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.982 -4.131 -6.765 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.004 -3.753 -7.191 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.094 -4.565 -8.289 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.031 -1.613 -7.602 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.395 -2.357 -9.131 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.994 -3.015 -9.468 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.414 -2.249 -7.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.807 -0.772 -9.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.586 -0.139 -8.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.180 -0.881 -10.288 1.00 0.00 H new ATOM 339 N CYS A 26 -3.197 -2.355 -4.825 1.00 0.00 N ATOM 340 CA CYS A 26 -4.537 -2.342 -4.254 1.00 0.00 C ATOM 341 C CYS A 26 -5.501 -3.253 -5.028 1.00 0.00 C ATOM 342 O CYS A 26 -5.624 -3.158 -6.255 1.00 0.00 O ATOM 343 CB CYS A 26 -5.029 -0.895 -4.174 1.00 0.00 C ATOM 344 SG CYS A 26 -6.815 -0.677 -3.977 1.00 0.00 S ATOM 0 H CYS A 26 -3.099 -1.722 -5.619 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.502 -2.753 -3.245 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.529 -0.407 -3.338 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.717 -0.375 -5.080 1.00 0.00 H new ATOM 349 N MET A 27 -6.230 -4.082 -4.280 1.00 0.00 N ATOM 350 CA MET A 27 -7.258 -5.001 -4.762 1.00 0.00 C ATOM 351 C MET A 27 -8.617 -4.588 -4.183 1.00 0.00 C ATOM 352 O MET A 27 -8.877 -4.787 -2.995 1.00 0.00 O ATOM 353 CB MET A 27 -6.898 -6.448 -4.373 1.00 0.00 C ATOM 354 CG MET A 27 -5.647 -6.995 -5.077 1.00 0.00 C ATOM 355 SD MET A 27 -4.060 -6.610 -4.282 1.00 0.00 S ATOM 356 CE MET A 27 -2.929 -7.319 -5.507 1.00 0.00 C ATOM 0 H MET A 27 -6.112 -4.132 -3.268 1.00 0.00 H new ATOM 0 HA MET A 27 -7.316 -4.955 -5.849 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.745 -6.495 -3.295 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.744 -7.096 -4.604 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.740 -8.078 -5.153 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.626 -6.605 -6.095 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.900 -7.173 -5.180 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.128 -8.385 -5.612 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.078 -6.826 -6.468 1.00 0.00 H new ATOM 366 N ASN A 28 -9.472 -3.993 -5.022 1.00 0.00 N ATOM 367 CA ASN A 28 -10.799 -3.444 -4.729 1.00 0.00 C ATOM 368 C ASN A 28 -10.800 -2.392 -3.608 1.00 0.00 C ATOM 369 O ASN A 28 -10.910 -1.200 -3.888 1.00 0.00 O ATOM 370 CB ASN A 28 -11.824 -4.590 -4.590 1.00 0.00 C ATOM 371 CG ASN A 28 -13.278 -4.181 -4.785 1.00 0.00 C ATOM 372 OD1 ASN A 28 -13.626 -3.021 -4.955 1.00 0.00 O ATOM 373 ND2 ASN A 28 -14.176 -5.132 -4.827 1.00 0.00 N ATOM 0 H ASN A 28 -9.232 -3.874 -6.006 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.130 -2.849 -5.580 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.580 -5.365 -5.316 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.717 -5.035 -3.601 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -15.155 -4.902 -5.000 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -13.897 -6.103 -4.687 1.00 0.00 H new ATOM 380 N ARG A 29 -10.651 -2.795 -2.343 1.00 0.00 N ATOM 381 CA ARG A 29 -10.663 -1.918 -1.160 1.00 0.00 C ATOM 382 C ARG A 29 -9.491 -2.160 -0.209 1.00 0.00 C ATOM 383 O ARG A 29 -9.442 -1.498 0.823 1.00 0.00 O ATOM 384 CB ARG A 29 -11.968 -2.129 -0.378 1.00 0.00 C ATOM 385 CG ARG A 29 -13.252 -2.121 -1.206 1.00 0.00 C ATOM 386 CD ARG A 29 -13.852 -0.740 -1.527 1.00 0.00 C ATOM 387 NE ARG A 29 -13.103 0.049 -2.526 1.00 0.00 N ATOM 388 CZ ARG A 29 -13.559 1.098 -3.193 1.00 0.00 C ATOM 389 NH1 ARG A 29 -14.769 1.558 -3.077 1.00 0.00 N ATOM 390 NH2 ARG A 29 -12.813 1.748 -4.030 1.00 0.00 N ATOM 0 H ARG A 29 -10.513 -3.776 -2.102 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.577 -0.898 -1.535 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.904 -3.082 0.148 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -12.044 -1.351 0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.055 -2.635 -2.147 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -14.004 -2.705 -0.676 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.872 -0.878 -1.886 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -13.914 -0.164 -0.604 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.145 -0.241 -2.720 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.428 1.106 -2.443 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.060 2.371 -3.620 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.849 1.455 -4.188 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.190 2.553 -4.531 1.00 0.00 H new ATOM 404 N LYS A 30 -8.582 -3.086 -0.526 1.00 0.00 N ATOM 405 CA LYS A 30 -7.528 -3.588 0.378 1.00 0.00 C ATOM 406 C LYS A 30 -6.149 -3.605 -0.305 1.00 0.00 C ATOM 407 O LYS A 30 -6.064 -3.358 -1.506 1.00 0.00 O ATOM 408 CB LYS A 30 -7.949 -4.981 0.879 1.00 0.00 C ATOM 409 CG LYS A 30 -9.308 -5.050 1.611 1.00 0.00 C ATOM 410 CD LYS A 30 -9.322 -4.326 2.969 1.00 0.00 C ATOM 411 CE LYS A 30 -10.444 -4.907 3.839 1.00 0.00 C ATOM 412 NZ LYS A 30 -10.656 -4.134 5.083 1.00 0.00 N ATOM 0 H LYS A 30 -8.553 -3.525 -1.446 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.422 -2.916 1.230 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.983 -5.658 0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.176 -5.353 1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.077 -4.616 0.971 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.574 -6.096 1.765 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.360 -4.445 3.468 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.475 -3.257 2.823 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.371 -4.927 3.265 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.204 -5.939 4.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.424 -4.567 5.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.782 -4.136 5.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.912 -3.155 4.844 1.00 0.00 H new ATOM 426 N CYS A 31 -5.069 -3.849 0.442 1.00 0.00 N ATOM 427 CA CYS A 31 -3.681 -3.712 -0.034 1.00 0.00 C ATOM 428 C CYS A 31 -2.854 -5.010 0.090 1.00 0.00 C ATOM 429 O CYS A 31 -3.145 -5.875 0.924 1.00 0.00 O ATOM 430 CB CYS A 31 -3.077 -2.527 0.742 1.00 0.00 C ATOM 431 SG CYS A 31 -1.279 -2.276 0.818 1.00 0.00 S ATOM 0 H CYS A 31 -5.131 -4.153 1.414 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.664 -3.518 -1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.509 -1.618 0.323 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.432 -2.604 1.770 1.00 0.00 H new ATOM 436 N LYS A 32 -1.820 -5.147 -0.752 1.00 0.00 N ATOM 437 CA LYS A 32 -0.756 -6.162 -0.667 1.00 0.00 C ATOM 438 C LYS A 32 0.595 -5.546 -1.059 1.00 0.00 C ATOM 439 O LYS A 32 0.733 -4.953 -2.129 1.00 0.00 O ATOM 440 CB LYS A 32 -1.110 -7.383 -1.534 1.00 0.00 C ATOM 441 CG LYS A 32 -0.037 -8.483 -1.423 1.00 0.00 C ATOM 442 CD LYS A 32 -0.462 -9.837 -2.009 1.00 0.00 C ATOM 443 CE LYS A 32 -1.586 -10.456 -1.172 1.00 0.00 C ATOM 444 NZ LYS A 32 -1.873 -11.849 -1.570 1.00 0.00 N ATOM 0 H LYS A 32 -1.695 -4.524 -1.550 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.671 -6.510 0.362 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.076 -7.783 -1.225 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.211 -7.075 -2.575 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.866 -8.147 -1.932 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.221 -8.619 -0.373 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.797 -9.705 -3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.393 -10.512 -2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.309 -10.430 -0.118 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.489 -9.856 -1.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.639 -12.228 -0.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.163 -11.872 -2.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.019 -12.429 -1.444 1.00 0.00 H new ATOM 458 N CYS A 33 1.593 -5.679 -0.190 1.00 0.00 N ATOM 459 CA CYS A 33 2.928 -5.086 -0.324 1.00 0.00 C ATOM 460 C CYS A 33 3.917 -6.173 -0.765 1.00 0.00 C ATOM 461 O CYS A 33 4.261 -7.070 0.005 1.00 0.00 O ATOM 462 CB CYS A 33 3.297 -4.408 1.000 1.00 0.00 C ATOM 463 SG CYS A 33 1.988 -3.294 1.576 1.00 0.00 S ATOM 0 H CYS A 33 1.493 -6.226 0.665 1.00 0.00 H new ATOM 0 HA CYS A 33 2.956 -4.314 -1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.486 -5.169 1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.223 -3.846 0.875 1.00 0.00 H new ATOM 468 N TYR A 34 4.362 -6.104 -2.020 1.00 0.00 N ATOM 469 CA TYR A 34 5.056 -7.208 -2.688 1.00 0.00 C ATOM 470 C TYR A 34 6.473 -7.521 -2.183 1.00 0.00 C ATOM 471 O TYR A 34 6.735 -8.665 -1.803 1.00 0.00 O ATOM 472 CB TYR A 34 5.068 -6.970 -4.208 1.00 0.00 C ATOM 473 CG TYR A 34 3.726 -6.914 -4.928 1.00 0.00 C ATOM 474 CD1 TYR A 34 2.662 -7.764 -4.559 1.00 0.00 C ATOM 475 CD2 TYR A 34 3.591 -6.083 -6.062 1.00 0.00 C ATOM 476 CE1 TYR A 34 1.486 -7.810 -5.336 1.00 0.00 C ATOM 477 CE2 TYR A 34 2.425 -6.149 -6.851 1.00 0.00 C ATOM 478 CZ TYR A 34 1.387 -7.043 -6.511 1.00 0.00 C ATOM 479 OH TYR A 34 0.319 -7.207 -7.337 1.00 0.00 O ATOM 0 H TYR A 34 4.251 -5.276 -2.606 1.00 0.00 H new ATOM 0 HA TYR A 34 4.480 -8.097 -2.431 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.589 -6.031 -4.396 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.662 -7.761 -4.666 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.749 -8.382 -3.678 1.00 0.00 H new ATOM 0 HD2 TYR A 34 4.382 -5.396 -6.325 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.660 -8.435 -5.029 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.325 -5.513 -7.719 1.00 0.00 H new ATOM 0 HH TYR A 34 -0.462 -7.479 -6.812 1.00 0.00 H new ATOM 489 N TYR A 35 7.372 -6.531 -2.172 1.00 0.00 N ATOM 490 CA TYR A 35 8.823 -6.742 -1.982 1.00 0.00 C ATOM 491 C TYR A 35 9.426 -6.041 -0.754 1.00 0.00 C ATOM 492 O TYR A 35 10.647 -5.907 -0.668 1.00 0.00 O ATOM 493 CB TYR A 35 9.567 -6.290 -3.258 1.00 0.00 C ATOM 494 CG TYR A 35 8.939 -6.624 -4.604 1.00 0.00 C ATOM 495 CD1 TYR A 35 8.549 -7.942 -4.919 1.00 0.00 C ATOM 496 CD2 TYR A 35 8.782 -5.602 -5.564 1.00 0.00 C ATOM 497 CE1 TYR A 35 7.999 -8.234 -6.187 1.00 0.00 C ATOM 498 CE2 TYR A 35 8.240 -5.893 -6.829 1.00 0.00 C ATOM 499 CZ TYR A 35 7.852 -7.210 -7.147 1.00 0.00 C ATOM 500 OH TYR A 35 7.360 -7.492 -8.385 1.00 0.00 O ATOM 0 H TYR A 35 7.118 -5.551 -2.295 1.00 0.00 H new ATOM 0 HA TYR A 35 8.952 -7.808 -1.796 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.693 -5.208 -3.207 1.00 0.00 H new ATOM 0 HB3 TYR A 35 10.565 -6.728 -3.236 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.671 -8.729 -4.190 1.00 0.00 H new ATOM 0 HD2 TYR A 35 9.079 -4.591 -5.326 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.691 -9.242 -6.422 1.00 0.00 H new ATOM 0 HE2 TYR A 35 8.121 -5.105 -7.558 1.00 0.00 H new ATOM 0 HH TYR A 35 7.325 -6.670 -8.918 1.00 0.00 H new ATOM 510 N CYS A 36 8.604 -5.518 0.158 1.00 0.00 N ATOM 511 CA CYS A 36 9.021 -4.599 1.209 1.00 0.00 C ATOM 512 C CYS A 36 8.169 -4.712 2.481 1.00 0.00 C ATOM 513 O CYS A 36 8.678 -4.307 3.553 1.00 0.00 O ATOM 514 CB CYS A 36 8.933 -3.224 0.546 1.00 0.00 C ATOM 515 SG CYS A 36 7.313 -2.886 -0.193 1.00 0.00 S ATOM 516 OXT CYS A 36 7.038 -5.244 2.416 1.00 0.00 O ATOM 0 H CYS A 36 7.606 -5.729 0.183 1.00 0.00 H new ATOM 0 HA CYS A 36 10.025 -4.817 1.574 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.154 -2.456 1.288 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.699 -3.151 -0.226 1.00 0.00 H new