USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 186 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 4 GLN : amide:sc= 0.694 K(o=1.6,f=-1.7!) USER MOD Set 1.2: A 12 THR OG1 : rot 74:sc= 0.914 USER MOD Single : A 1 GLY N :NH3+ -112:sc= 0.19 (180deg=0) USER MOD Single : A 13 SER OG : rot 31:sc= 0.361 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot -37:sc= 0.173 USER MOD Single : A 29 ASN : amide:sc= -0.373 K(o=-0.37,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.460 -1.517 -1.237 1.00 25.00 N ATOM 2 CA GLY A 1 2.171 -0.392 -1.796 1.00 25.00 C ATOM 3 C GLY A 1 3.672 -0.573 -1.598 1.00 25.00 C ATOM 4 O GLY A 1 4.054 -1.472 -0.853 1.00 25.00 O ATOM 0 H1 GLY A 1 1.024 -2.068 -2.004 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.124 -2.121 -0.712 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.719 -1.174 -0.592 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.945 -0.300 -2.858 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.842 0.531 -1.318 1.00 25.00 H new ATOM 10 N CYS A 2 4.516 0.308 -2.177 1.00 25.00 N ATOM 11 CA CYS A 2 5.994 0.204 -2.040 1.00 25.00 C ATOM 12 C CYS A 2 6.625 1.607 -2.090 1.00 25.00 C ATOM 13 O CYS A 2 5.918 2.545 -2.450 1.00 25.00 O ATOM 14 CB CYS A 2 6.543 -0.671 -3.170 1.00 25.00 C ATOM 15 SG CYS A 2 5.685 -0.517 -4.757 1.00 25.00 S ATOM 0 H CYS A 2 4.206 1.098 -2.743 1.00 25.00 H new ATOM 0 HA CYS A 2 6.244 -0.251 -1.082 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.594 -0.425 -3.319 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.501 -1.713 -2.853 1.00 25.00 H new ATOM 20 N PRO A 3 7.901 1.785 -1.681 1.00 25.00 N ATOM 21 CA PRO A 3 8.484 3.155 -1.638 1.00 25.00 C ATOM 22 C PRO A 3 8.882 3.758 -3.006 1.00 25.00 C ATOM 23 O PRO A 3 10.034 4.049 -3.251 1.00 25.00 O ATOM 24 CB PRO A 3 9.719 2.973 -0.735 1.00 25.00 C ATOM 25 CG PRO A 3 10.164 1.608 -1.029 1.00 25.00 C ATOM 26 CD PRO A 3 8.855 0.810 -1.141 1.00 25.00 C ATOM 0 HA PRO A 3 7.746 3.871 -1.277 1.00 25.00 H new ATOM 0 HB2 PRO A 3 10.494 3.705 -0.963 1.00 25.00 H new ATOM 0 HB3 PRO A 3 9.467 3.094 0.318 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.739 1.565 -1.954 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.804 1.217 -0.238 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.965 -0.051 -1.801 1.00 25.00 H new ATOM 0 HD3 PRO A 3 8.534 0.429 -0.172 1.00 25.00 H new ATOM 34 N GLN A 4 7.911 3.849 -3.887 1.00 25.00 N ATOM 35 CA GLN A 4 8.063 4.481 -5.191 1.00 25.00 C ATOM 36 C GLN A 4 7.006 5.549 -5.309 1.00 25.00 C ATOM 37 O GLN A 4 6.831 6.151 -6.344 1.00 25.00 O ATOM 38 CB GLN A 4 7.859 3.440 -6.285 1.00 25.00 C ATOM 39 CG GLN A 4 8.984 2.341 -6.324 1.00 25.00 C ATOM 40 CD GLN A 4 10.240 2.783 -6.951 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.327 3.896 -7.498 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.259 1.934 -6.905 1.00 25.00 N ATOM 0 H GLN A 4 6.974 3.481 -3.720 1.00 25.00 H new ATOM 0 HA GLN A 4 9.058 4.913 -5.296 1.00 25.00 H new ATOM 0 HB2 GLN A 4 6.894 2.955 -6.139 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.820 3.943 -7.251 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.195 2.017 -5.305 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.608 1.472 -6.864 1.00 25.00 H new ATOM 0 HE21 GLN A 4 11.149 1.029 -6.447 1.00 25.00 H new ATOM 0 HE22 GLN A 4 12.152 2.186 -7.328 1.00 25.00 H new ATOM 51 N GLY A 5 6.286 5.797 -4.228 1.00 25.00 N ATOM 52 CA GLY A 5 5.265 6.837 -4.248 1.00 25.00 C ATOM 53 C GLY A 5 4.979 7.473 -2.926 1.00 25.00 C ATOM 54 O GLY A 5 3.837 7.489 -2.461 1.00 25.00 O ATOM 0 H GLY A 5 6.384 5.305 -3.340 1.00 25.00 H new ATOM 0 HA2 GLY A 5 5.574 7.614 -4.948 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.340 6.409 -4.635 1.00 25.00 H new ATOM 58 N ARG A 6 6.001 8.043 -2.331 1.00 25.00 N ATOM 59 CA ARG A 6 5.841 8.722 -1.057 1.00 25.00 C ATOM 60 C ARG A 6 6.397 10.148 -1.215 1.00 25.00 C ATOM 61 O ARG A 6 7.038 10.434 -2.217 1.00 25.00 O ATOM 62 CB ARG A 6 6.549 7.974 0.086 1.00 25.00 C ATOM 63 CG ARG A 6 6.194 6.494 0.142 1.00 25.00 C ATOM 64 CD ARG A 6 6.250 5.901 1.533 1.00 25.00 C ATOM 65 NE ARG A 6 7.596 6.009 2.135 1.00 25.00 N ATOM 66 CZ ARG A 6 8.370 4.989 2.535 1.00 25.00 C ATOM 67 NH1 ARG A 6 8.014 3.752 2.354 1.00 25.00 N ATOM 68 NH2 ARG A 6 9.503 5.232 3.074 1.00 25.00 N ATOM 0 H ARG A 6 6.951 8.053 -2.703 1.00 25.00 H new ATOM 0 HA ARG A 6 4.785 8.752 -0.788 1.00 25.00 H new ATOM 0 HB2 ARG A 6 7.627 8.079 -0.033 1.00 25.00 H new ATOM 0 HB3 ARG A 6 6.286 8.441 1.035 1.00 25.00 H new ATOM 0 HG2 ARG A 6 5.191 6.356 -0.261 1.00 25.00 H new ATOM 0 HG3 ARG A 6 6.876 5.942 -0.505 1.00 25.00 H new ATOM 0 HD2 ARG A 6 5.527 6.409 2.171 1.00 25.00 H new ATOM 0 HD3 ARG A 6 5.956 4.852 1.491 1.00 25.00 H new ATOM 0 HE ARG A 6 7.972 6.949 2.258 1.00 25.00 H new ATOM 0 HH11 ARG A 6 7.127 3.538 1.898 1.00 25.00 H new ATOM 0 HH12 ARG A 6 8.622 2.995 2.668 1.00 25.00 H new ATOM 0 HH21 ARG A 6 9.813 6.196 3.197 1.00 25.00 H new ATOM 0 HH22 ARG A 6 10.097 4.462 3.381 1.00 25.00 H new ATOM 82 N GLY A 7 6.128 10.980 -0.200 1.00 25.00 N ATOM 83 CA GLY A 7 6.533 12.377 -0.243 1.00 25.00 C ATOM 84 C GLY A 7 7.878 12.662 -0.852 1.00 25.00 C ATOM 85 O GLY A 7 7.939 13.444 -1.776 1.00 25.00 O ATOM 0 H GLY A 7 5.636 10.706 0.650 1.00 25.00 H new ATOM 0 HA2 GLY A 7 5.780 12.935 -0.800 1.00 25.00 H new ATOM 0 HA3 GLY A 7 6.529 12.766 0.775 1.00 25.00 H new ATOM 89 N ASP A 8 8.961 12.098 -0.335 1.00 25.00 N ATOM 90 CA ASP A 8 10.284 12.280 -0.975 1.00 25.00 C ATOM 91 C ASP A 8 10.779 10.956 -1.605 1.00 25.00 C ATOM 92 O ASP A 8 11.973 10.682 -1.659 1.00 25.00 O ATOM 93 CB ASP A 8 11.262 12.849 0.029 1.00 25.00 C ATOM 94 CG ASP A 8 12.510 13.449 -0.657 1.00 25.00 C ATOM 95 OD1 ASP A 8 12.323 14.091 -1.682 1.00 25.00 O ATOM 96 OD2 ASP A 8 13.620 13.346 -0.091 1.00 25.00 O ATOM 0 H ASP A 8 8.966 11.521 0.506 1.00 25.00 H new ATOM 0 HA ASP A 8 10.197 12.995 -1.793 1.00 25.00 H new ATOM 0 HB2 ASP A 8 10.768 13.619 0.621 1.00 25.00 H new ATOM 0 HB3 ASP A 8 11.570 12.065 0.720 1.00 25.00 H new ATOM 101 N TRP A 9 9.846 10.150 -2.054 1.00 25.00 N ATOM 102 CA TRP A 9 10.179 8.891 -2.736 1.00 25.00 C ATOM 103 C TRP A 9 9.502 9.020 -4.058 1.00 25.00 C ATOM 104 O TRP A 9 8.411 8.511 -4.251 1.00 25.00 O ATOM 105 CB TRP A 9 9.668 7.622 -2.032 1.00 25.00 C ATOM 106 CG TRP A 9 10.534 7.149 -0.948 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.351 6.073 -0.963 1.00 25.00 C ATOM 108 CD2 TRP A 9 10.737 7.780 0.322 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.047 5.954 0.199 1.00 25.00 N ATOM 110 CE2 TRP A 9 11.711 7.017 1.008 1.00 25.00 C ATOM 111 CE3 TRP A 9 10.207 8.921 0.949 1.00 25.00 C ATOM 112 CZ2 TRP A 9 12.175 7.360 2.306 1.00 25.00 C ATOM 113 CZ3 TRP A 9 10.648 9.270 2.244 1.00 25.00 C ATOM 114 CH2 TRP A 9 11.615 8.484 2.916 1.00 25.00 C ATOM 0 H TRP A 9 8.846 10.331 -1.966 1.00 25.00 H new ATOM 0 HA TRP A 9 11.261 8.765 -2.773 1.00 25.00 H new ATOM 0 HB2 TRP A 9 8.674 7.818 -1.629 1.00 25.00 H new ATOM 0 HB3 TRP A 9 9.562 6.827 -2.771 1.00 25.00 H new ATOM 0 HD1 TRP A 9 11.440 5.391 -1.796 1.00 25.00 H new ATOM 0 HE1 TRP A 9 12.703 5.208 0.431 1.00 25.00 H new ATOM 0 HE3 TRP A 9 9.468 9.526 0.444 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 12.933 6.773 2.803 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 10.243 10.147 2.728 1.00 25.00 H new ATOM 0 HH2 TRP A 9 11.924 8.758 3.914 1.00 25.00 H new ATOM 125 N ALA A 10 10.150 9.794 -4.910 1.00 25.00 N ATOM 126 CA ALA A 10 9.694 9.979 -6.285 1.00 25.00 C ATOM 127 C ALA A 10 9.917 8.605 -6.994 1.00 25.00 C ATOM 128 O ALA A 10 10.794 7.810 -6.624 1.00 25.00 O ATOM 129 CB ALA A 10 10.535 11.076 -6.962 1.00 25.00 C ATOM 0 H ALA A 10 10.999 10.309 -4.677 1.00 25.00 H new ATOM 0 HA ALA A 10 8.649 10.285 -6.335 1.00 25.00 H new ATOM 0 HB1 ALA A 10 10.195 11.214 -7.988 1.00 25.00 H new ATOM 0 HB2 ALA A 10 10.423 12.011 -6.413 1.00 25.00 H new ATOM 0 HB3 ALA A 10 11.584 10.781 -6.964 1.00 25.00 H new ATOM 135 N PRO A 11 9.098 8.315 -8.008 1.00 25.00 N ATOM 136 CA PRO A 11 9.242 6.986 -8.627 1.00 25.00 C ATOM 137 C PRO A 11 10.456 6.790 -9.506 1.00 25.00 C ATOM 138 O PRO A 11 11.222 7.712 -9.785 1.00 25.00 O ATOM 139 CB PRO A 11 7.963 6.896 -9.435 1.00 25.00 C ATOM 140 CG PRO A 11 7.582 8.308 -9.756 1.00 25.00 C ATOM 141 CD PRO A 11 7.978 9.099 -8.568 1.00 25.00 C ATOM 0 HA PRO A 11 9.392 6.213 -7.874 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.116 6.316 -10.345 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.177 6.398 -8.868 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.094 8.660 -10.651 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.512 8.393 -9.947 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.287 10.108 -8.839 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.158 9.197 -7.856 1.00 25.00 H new ATOM 149 N THR A 12 10.690 5.544 -9.895 1.00 25.00 N ATOM 150 CA THR A 12 11.827 5.199 -10.757 1.00 25.00 C ATOM 151 C THR A 12 11.374 5.028 -12.223 1.00 25.00 C ATOM 152 O THR A 12 10.356 4.326 -12.479 1.00 25.00 O ATOM 153 CB THR A 12 12.430 3.869 -10.277 1.00 25.00 C ATOM 154 OG1 THR A 12 12.795 4.027 -8.903 1.00 25.00 O ATOM 155 CG2 THR A 12 13.714 3.465 -11.056 1.00 25.00 C ATOM 0 H THR A 12 10.109 4.749 -9.630 1.00 25.00 H new ATOM 0 HA THR A 12 12.561 6.003 -10.703 1.00 25.00 H new ATOM 0 HB THR A 12 11.683 3.092 -10.437 1.00 25.00 H new ATOM 0 HG1 THR A 12 11.987 4.027 -8.348 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.091 2.518 -10.670 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.478 3.357 -12.115 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.474 4.236 -10.930 1.00 25.00 H new ATOM 163 N SER A 13 12.054 5.642 -13.169 1.00 25.00 N ATOM 164 CA SER A 13 11.703 5.530 -14.575 1.00 25.00 C ATOM 165 C SER A 13 11.961 4.085 -14.985 1.00 25.00 C ATOM 166 O SER A 13 13.077 3.519 -14.765 1.00 25.00 O ATOM 167 CB SER A 13 12.627 6.430 -15.409 1.00 25.00 C ATOM 168 OG SER A 13 14.017 6.155 -15.162 1.00 25.00 O ATOM 0 H SER A 13 12.865 6.233 -12.988 1.00 25.00 H new ATOM 0 HA SER A 13 10.665 5.822 -14.734 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.412 6.287 -16.468 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.418 7.475 -15.180 1.00 25.00 H new ATOM 0 HG SER A 13 14.128 5.207 -14.939 1.00 25.00 H new ATOM 174 N CYS A 14 10.982 3.500 -15.629 1.00 25.00 N ATOM 175 CA CYS A 14 11.050 2.109 -16.042 1.00 25.00 C ATOM 176 C CYS A 14 10.368 1.955 -17.438 1.00 25.00 C ATOM 177 O CYS A 14 9.739 2.865 -17.966 1.00 25.00 O ATOM 178 CB CYS A 14 10.241 1.247 -15.066 1.00 25.00 C ATOM 179 SG CYS A 14 8.572 1.934 -14.832 1.00 25.00 S ATOM 0 H CYS A 14 10.113 3.969 -15.885 1.00 25.00 H new ATOM 0 HA CYS A 14 12.096 1.802 -16.070 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.170 0.228 -15.446 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.756 1.194 -14.107 1.00 25.00 H new ATOM 184 N SER A 15 10.448 0.729 -17.956 1.00 25.00 N ATOM 185 CA SER A 15 9.777 0.365 -19.235 1.00 25.00 C ATOM 186 C SER A 15 8.985 -0.936 -19.018 1.00 25.00 C ATOM 187 O SER A 15 8.146 -1.255 -19.798 1.00 25.00 O ATOM 188 CB SER A 15 10.847 0.124 -20.349 1.00 25.00 C ATOM 189 OG SER A 15 11.823 1.123 -20.391 1.00 25.00 O ATOM 0 H SER A 15 10.965 -0.036 -17.523 1.00 25.00 H new ATOM 0 HA SER A 15 9.113 1.173 -19.542 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.328 -0.840 -20.181 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.350 0.068 -21.317 1.00 25.00 H new ATOM 0 HG SER A 15 12.466 0.922 -21.103 1.00 25.00 H new ATOM 195 N GLN A 16 9.293 -1.676 -17.980 1.00 25.00 N ATOM 196 CA GLN A 16 8.646 -2.984 -17.705 1.00 25.00 C ATOM 197 C GLN A 16 8.480 -3.117 -16.219 1.00 25.00 C ATOM 198 O GLN A 16 9.225 -2.465 -15.442 1.00 25.00 O ATOM 199 CB GLN A 16 9.522 -4.144 -18.254 1.00 25.00 C ATOM 200 CG GLN A 16 10.832 -4.356 -17.532 1.00 25.00 C ATOM 201 CD GLN A 16 11.714 -5.411 -18.197 1.00 25.00 C ATOM 202 OE1 GLN A 16 11.330 -6.615 -18.268 1.00 25.00 O ATOM 203 NE2 GLN A 16 12.885 -4.981 -18.696 1.00 25.00 N ATOM 0 H GLN A 16 9.995 -1.410 -17.290 1.00 25.00 H new ATOM 0 HA GLN A 16 7.675 -3.034 -18.198 1.00 25.00 H new ATOM 0 HB2 GLN A 16 8.945 -5.068 -18.206 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.732 -3.953 -19.306 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.374 -3.411 -17.489 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.630 -4.655 -16.503 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.145 -3.998 -18.611 1.00 25.00 H new ATOM 0 HE22 GLN A 16 13.514 -5.637 -19.160 1.00 25.00 H new ATOM 212 N ASP A 17 7.550 -3.969 -15.825 1.00 25.00 N ATOM 213 CA ASP A 17 7.279 -4.217 -14.395 1.00 25.00 C ATOM 214 C ASP A 17 8.469 -4.813 -13.692 1.00 25.00 C ATOM 215 O ASP A 17 8.640 -4.652 -12.484 1.00 25.00 O ATOM 216 CB ASP A 17 6.102 -5.191 -14.178 1.00 25.00 C ATOM 217 CG ASP A 17 4.750 -4.661 -14.692 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.678 -3.452 -15.047 1.00 25.00 O ATOM 219 OD2 ASP A 17 3.816 -5.447 -14.810 1.00 25.00 O ATOM 0 H ASP A 17 6.964 -4.506 -16.464 1.00 25.00 H new ATOM 0 HA ASP A 17 7.038 -3.237 -13.983 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.326 -6.133 -14.679 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.015 -5.409 -13.113 1.00 25.00 H new ATOM 224 N SER A 18 9.305 -5.570 -14.413 1.00 25.00 N ATOM 225 CA SER A 18 10.487 -6.195 -13.789 1.00 25.00 C ATOM 226 C SER A 18 11.582 -5.158 -13.430 1.00 25.00 C ATOM 227 O SER A 18 12.542 -5.497 -12.706 1.00 25.00 O ATOM 228 CB SER A 18 11.097 -7.289 -14.693 1.00 25.00 C ATOM 229 OG SER A 18 12.082 -8.098 -13.970 1.00 25.00 O ATOM 0 H SER A 18 9.193 -5.764 -15.408 1.00 25.00 H new ATOM 0 HA SER A 18 10.130 -6.652 -12.866 1.00 25.00 H new ATOM 0 HB2 SER A 18 10.303 -7.933 -15.072 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.571 -6.825 -15.558 1.00 25.00 H new ATOM 0 HG SER A 18 12.591 -7.525 -13.360 1.00 25.00 H new ATOM 235 N ASP A 19 11.480 -3.926 -13.939 1.00 25.00 N ATOM 236 CA ASP A 19 12.422 -2.884 -13.527 1.00 25.00 C ATOM 237 C ASP A 19 12.071 -2.426 -12.096 1.00 25.00 C ATOM 238 O ASP A 19 12.859 -1.746 -11.433 1.00 25.00 O ATOM 239 CB ASP A 19 12.333 -1.633 -14.420 1.00 25.00 C ATOM 240 CG ASP A 19 12.752 -1.885 -15.881 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.426 -2.897 -16.157 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.348 -1.110 -16.768 1.00 50.00 O ATOM 0 H ASP A 19 10.777 -3.632 -14.617 1.00 25.00 H new ATOM 0 HA ASP A 19 13.422 -3.312 -13.598 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.310 -1.258 -14.404 1.00 25.00 H new ATOM 0 HB3 ASP A 19 12.966 -0.851 -13.999 1.00 25.00 H new ATOM 247 N CYS A 20 10.882 -2.745 -11.616 1.00 25.00 N ATOM 248 CA CYS A 20 10.393 -2.193 -10.373 1.00 25.00 C ATOM 249 C CYS A 20 10.509 -3.139 -9.142 1.00 25.00 C ATOM 250 O CYS A 20 10.852 -4.310 -9.297 1.00 25.00 O ATOM 251 CB CYS A 20 8.926 -1.735 -10.551 1.00 25.00 C ATOM 252 SG CYS A 20 8.769 -0.621 -11.974 1.00 25.00 S ATOM 0 H CYS A 20 10.236 -3.388 -12.074 1.00 25.00 H new ATOM 0 HA CYS A 20 11.045 -1.349 -10.149 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.283 -2.604 -10.691 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.586 -1.229 -9.648 1.00 25.00 H new ATOM 257 N LEU A 21 10.249 -2.598 -7.959 1.00 25.00 N ATOM 258 CA LEU A 21 10.318 -3.383 -6.773 1.00 25.00 C ATOM 259 C LEU A 21 9.224 -4.463 -6.769 1.00 25.00 C ATOM 260 O LEU A 21 8.293 -4.442 -7.589 1.00 25.00 O ATOM 261 CB LEU A 21 10.151 -2.494 -5.574 1.00 25.00 C ATOM 262 CG LEU A 21 11.286 -1.490 -5.345 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.856 -0.456 -4.277 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.592 -2.139 -4.887 1.00 25.00 C ATOM 0 H LEU A 21 9.991 -1.622 -7.814 1.00 25.00 H new ATOM 0 HA LEU A 21 11.290 -3.875 -6.737 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.216 -1.944 -5.677 1.00 25.00 H new ATOM 0 HB3 LEU A 21 10.057 -3.120 -4.687 1.00 25.00 H new ATOM 0 HG LEU A 21 11.474 -1.018 -6.309 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.664 0.257 -4.115 1.00 25.00 H new ATOM 0 HD12 LEU A 21 9.968 0.074 -4.621 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.633 -0.970 -3.342 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.350 -1.369 -4.745 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.427 -2.664 -3.946 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.931 -2.847 -5.643 1.00 25.00 H new ATOM 276 N ALA A 22 9.368 -5.422 -5.882 1.00 25.00 N ATOM 277 CA ALA A 22 8.450 -6.544 -5.807 1.00 25.00 C ATOM 278 C ALA A 22 6.993 -6.158 -5.505 1.00 25.00 C ATOM 279 O ALA A 22 6.718 -5.582 -4.444 1.00 25.00 O ATOM 280 CB ALA A 22 8.950 -7.562 -4.794 1.00 25.00 C ATOM 0 H ALA A 22 10.120 -5.449 -5.194 1.00 25.00 H new ATOM 0 HA ALA A 22 8.434 -6.981 -6.806 1.00 25.00 H new ATOM 0 HB1 ALA A 22 8.254 -8.399 -4.746 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.933 -7.924 -5.097 1.00 25.00 H new ATOM 0 HB3 ALA A 22 9.022 -7.093 -3.813 1.00 25.00 H new ATOM 286 N GLY A 23 6.075 -6.489 -6.418 1.00 25.00 N ATOM 287 CA GLY A 23 4.667 -6.238 -6.191 1.00 25.00 C ATOM 288 C GLY A 23 4.189 -4.899 -6.778 1.00 25.00 C ATOM 289 O GLY A 23 2.986 -4.637 -6.869 1.00 25.00 O ATOM 0 H GLY A 23 6.289 -6.928 -7.313 1.00 25.00 H new ATOM 0 HA2 GLY A 23 4.085 -7.048 -6.629 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.471 -6.248 -5.119 1.00 25.00 H new ATOM 293 N CYS A 24 5.174 -4.110 -7.256 1.00 25.00 N ATOM 294 CA CYS A 24 4.951 -2.819 -7.862 1.00 25.00 C ATOM 295 C CYS A 24 4.994 -3.058 -9.360 1.00 25.00 C ATOM 296 O CYS A 24 5.581 -4.061 -9.781 1.00 25.00 O ATOM 297 CB CYS A 24 6.079 -1.890 -7.452 1.00 25.00 C ATOM 298 SG CYS A 24 6.559 -2.073 -5.696 1.00 25.00 S ATOM 0 H CYS A 24 6.158 -4.375 -7.222 1.00 25.00 H new ATOM 0 HA CYS A 24 4.005 -2.370 -7.559 1.00 25.00 H new ATOM 0 HB2 CYS A 24 6.948 -2.083 -8.082 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.776 -0.859 -7.634 1.00 25.00 H new ATOM 303 N VAL A 25 4.447 -2.152 -10.151 1.00 25.00 N ATOM 304 CA VAL A 25 4.392 -2.290 -11.636 1.00 25.00 C ATOM 305 C VAL A 25 4.925 -1.031 -12.292 1.00 25.00 C ATOM 306 O VAL A 25 5.081 -0.002 -11.640 1.00 25.00 O ATOM 307 CB VAL A 25 2.885 -2.535 -12.116 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.421 -3.894 -11.633 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.927 -1.390 -11.523 1.00 25.00 C ATOM 0 H VAL A 25 4.022 -1.292 -9.804 1.00 25.00 H new ATOM 0 HA VAL A 25 5.005 -3.143 -11.927 1.00 25.00 H new ATOM 0 HB VAL A 25 2.842 -2.501 -13.205 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.395 -4.065 -11.958 1.00 25.00 H new ATOM 0 HG12 VAL A 25 3.067 -4.668 -12.048 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.467 -3.929 -10.545 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.903 -1.564 -11.855 1.00 25.00 H new ATOM 0 HG22 VAL A 25 1.964 -1.412 -10.434 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.262 -0.415 -11.878 1.00 25.00 H new ATOM 319 N CYS A 26 5.196 -1.094 -13.590 1.00 25.00 N ATOM 320 CA CYS A 26 5.607 0.080 -14.345 1.00 25.00 C ATOM 321 C CYS A 26 4.317 0.707 -14.899 1.00 25.00 C ATOM 322 O CYS A 26 3.547 0.055 -15.623 1.00 25.00 O ATOM 323 CB CYS A 26 6.583 -0.295 -15.483 1.00 25.00 C ATOM 324 SG CYS A 26 7.405 1.122 -16.278 1.00 25.00 S ATOM 0 H CYS A 26 5.138 -1.950 -14.142 1.00 25.00 H new ATOM 0 HA CYS A 26 6.145 0.785 -13.711 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.346 -0.963 -15.083 1.00 25.00 H new ATOM 0 HB3 CYS A 26 6.036 -0.854 -16.243 1.00 25.00 H new ATOM 329 N GLY A 27 4.061 1.950 -14.489 1.00 25.00 N ATOM 330 CA GLY A 27 2.825 2.599 -14.852 1.00 25.00 C ATOM 331 C GLY A 27 2.831 3.206 -16.248 1.00 25.00 C ATOM 332 O GLY A 27 3.869 3.221 -16.927 1.00 25.00 O ATOM 0 H GLY A 27 4.690 2.511 -13.914 1.00 25.00 H new ATOM 0 HA2 GLY A 27 2.013 1.875 -14.785 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.612 3.384 -14.126 1.00 25.00 H new ATOM 336 N PRO A 28 1.711 3.783 -16.710 1.00 25.00 N ATOM 337 CA PRO A 28 1.676 4.353 -18.059 1.00 25.00 C ATOM 338 C PRO A 28 2.457 5.672 -18.199 1.00 25.00 C ATOM 339 O PRO A 28 2.860 6.135 -19.247 1.00 25.00 O ATOM 340 CB PRO A 28 0.190 4.558 -18.300 1.00 25.00 C ATOM 341 CG PRO A 28 -0.403 4.781 -16.954 1.00 25.00 C ATOM 342 CD PRO A 28 0.409 3.943 -16.030 1.00 25.00 C ATOM 0 HA PRO A 28 2.160 3.700 -18.786 1.00 25.00 H new ATOM 0 HB2 PRO A 28 0.012 5.412 -18.954 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.253 3.688 -18.785 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.359 5.833 -16.673 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.453 4.488 -16.932 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.526 4.425 -15.059 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.065 2.978 -15.852 1.00 25.00 H new ATOM 350 N ASN A 29 2.689 6.278 -17.049 1.00 25.00 N ATOM 351 CA ASN A 29 3.493 7.511 -16.937 1.00 25.00 C ATOM 352 C ASN A 29 5.014 7.199 -17.151 1.00 25.00 C ATOM 353 O ASN A 29 5.842 8.097 -17.279 1.00 25.00 O ATOM 354 CB ASN A 29 3.259 8.124 -15.531 1.00 25.00 C ATOM 355 CG ASN A 29 3.663 7.195 -14.396 1.00 25.00 C ATOM 356 OD1 ASN A 29 4.011 6.080 -14.627 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.531 7.604 -13.193 1.00 25.00 N ATOM 0 H ASN A 29 2.330 5.939 -16.156 1.00 25.00 H new ATOM 0 HA ASN A 29 3.188 8.220 -17.707 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.822 9.053 -15.449 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.205 8.380 -15.424 1.00 25.00 H new ATOM 0 HD21 ASN A 29 3.725 6.973 -12.416 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.232 8.562 -13.010 1.00 25.00 H new ATOM 364 N GLY A 30 5.327 5.911 -17.177 1.00 25.00 N ATOM 365 CA GLY A 30 6.686 5.477 -17.446 1.00 25.00 C ATOM 366 C GLY A 30 7.510 5.263 -16.215 1.00 25.00 C ATOM 367 O GLY A 30 8.750 5.252 -16.248 1.00 25.00 O ATOM 0 H GLY A 30 4.662 5.155 -17.016 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.654 4.548 -18.016 1.00 25.00 H new ATOM 0 HA3 GLY A 30 7.176 6.220 -18.075 1.00 25.00 H new ATOM 371 N PHE A 31 6.805 5.153 -15.105 1.00 25.00 N ATOM 372 CA PHE A 31 7.411 5.100 -13.780 1.00 25.00 C ATOM 373 C PHE A 31 6.908 3.951 -12.927 1.00 25.00 C ATOM 374 O PHE A 31 5.752 3.599 -13.014 1.00 25.00 O ATOM 375 CB PHE A 31 7.070 6.361 -13.025 1.00 25.00 C ATOM 376 CG PHE A 31 7.889 7.538 -13.410 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.208 7.653 -12.957 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.367 8.551 -14.224 1.00 25.00 C ATOM 379 CE1 PHE A 31 9.982 8.812 -13.298 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.130 9.706 -14.540 1.00 25.00 C ATOM 381 CZ PHE A 31 9.442 9.824 -14.086 1.00 25.00 C ATOM 0 H PHE A 31 5.787 5.097 -15.093 1.00 25.00 H new ATOM 0 HA PHE A 31 8.480 4.974 -13.949 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.018 6.595 -13.187 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.195 6.178 -11.958 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.642 6.871 -12.352 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.366 8.452 -14.618 1.00 25.00 H new ATOM 0 HE1 PHE A 31 10.997 8.900 -12.939 1.00 25.00 H new ATOM 0 HE2 PHE A 31 7.692 10.495 -15.134 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.033 10.691 -14.343 1.00 25.00 H new ATOM 391 N CYS A 32 7.782 3.419 -12.090 1.00 25.00 N ATOM 392 CA CYS A 32 7.461 2.366 -11.116 1.00 25.00 C ATOM 393 C CYS A 32 6.451 2.846 -10.089 1.00 25.00 C ATOM 394 O CYS A 32 6.541 3.974 -9.628 1.00 25.00 O ATOM 395 CB CYS A 32 8.685 1.922 -10.395 1.00 25.00 C ATOM 396 SG CYS A 32 9.832 1.023 -11.454 1.00 25.00 S ATOM 0 H CYS A 32 8.760 3.707 -12.061 1.00 25.00 H new ATOM 0 HA CYS A 32 7.036 1.535 -11.680 1.00 25.00 H new ATOM 0 HB2 CYS A 32 9.190 2.792 -9.976 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.397 1.287 -9.557 1.00 25.00 H new ATOM 401 N GLY A 33 5.574 1.955 -9.696 1.00 25.00 N ATOM 402 CA GLY A 33 4.551 2.276 -8.702 1.00 25.00 C ATOM 403 C GLY A 33 3.369 1.391 -8.855 1.00 25.00 C ATOM 404 O GLY A 33 3.519 0.174 -8.604 1.00 50.00 O ATOM 405 OXT GLY A 33 2.258 1.899 -9.118 1.00 50.00 O ATOM 0 H GLY A 33 5.539 0.997 -10.044 1.00 25.00 H new ATOM 0 HA2 GLY A 33 4.965 2.167 -7.700 1.00 25.00 H new ATOM 0 HA3 GLY A 33 4.247 3.317 -8.810 1.00 25.00 H new TER 409 GLY A 33