USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H3 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -123:sc= 0.00126 (180deg=0) USER MOD Single : A 1 SER OG : rot -170:sc= -0.0111 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -129:sc= 0.553 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.014 K(o=0.014,f=-2.1) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.359 0.704 -1.180 1.00 0.00 N ATOM 2 CA SER A 1 2.720 1.966 -1.612 1.00 0.00 C ATOM 3 C SER A 1 2.289 1.942 -3.088 1.00 0.00 C ATOM 4 O SER A 1 3.091 1.602 -3.964 1.00 0.00 O ATOM 5 CB SER A 1 3.663 3.154 -1.400 1.00 0.00 C ATOM 6 OG SER A 1 4.028 3.274 -0.036 1.00 0.00 O ATOM 0 H1 SER A 1 2.839 0.312 -0.369 1.00 0.00 H new ATOM 0 HA SER A 1 1.827 2.074 -0.996 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.557 3.027 -2.010 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.178 4.072 -1.733 1.00 0.00 H new ATOM 0 HG SER A 1 4.498 4.123 0.104 1.00 0.00 H new ATOM 12 N GLY A 2 1.033 2.306 -3.371 1.00 0.00 N ATOM 13 CA GLY A 2 0.440 2.267 -4.717 1.00 0.00 C ATOM 14 C GLY A 2 0.335 3.621 -5.426 1.00 0.00 C ATOM 15 O GLY A 2 0.767 4.659 -4.915 1.00 0.00 O ATOM 0 H GLY A 2 0.386 2.643 -2.658 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.033 1.595 -5.338 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.558 1.835 -4.644 1.00 0.00 H new ATOM 19 N SER A 3 -0.276 3.601 -6.615 1.00 0.00 N ATOM 20 CA SER A 3 -0.472 4.749 -7.522 1.00 0.00 C ATOM 21 C SER A 3 -1.294 5.913 -6.934 1.00 0.00 C ATOM 22 O SER A 3 -1.293 7.013 -7.487 1.00 0.00 O ATOM 23 CB SER A 3 -1.144 4.275 -8.818 1.00 0.00 C ATOM 24 OG SER A 3 -0.400 3.219 -9.412 1.00 0.00 O ATOM 0 H SER A 3 -0.670 2.741 -6.996 1.00 0.00 H new ATOM 0 HA SER A 3 0.528 5.144 -7.703 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.158 3.937 -8.605 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.225 5.107 -9.517 1.00 0.00 H new ATOM 0 HG SER A 3 -0.844 2.929 -10.236 1.00 0.00 H new ATOM 30 N ASP A 4 -1.963 5.702 -5.793 1.00 0.00 N ATOM 31 CA ASP A 4 -2.605 6.743 -4.977 1.00 0.00 C ATOM 32 C ASP A 4 -1.611 7.825 -4.497 1.00 0.00 C ATOM 33 O ASP A 4 -1.988 8.984 -4.310 1.00 0.00 O ATOM 34 CB ASP A 4 -3.278 6.054 -3.779 1.00 0.00 C ATOM 35 CG ASP A 4 -3.977 7.054 -2.844 1.00 0.00 C ATOM 36 OD1 ASP A 4 -5.088 7.528 -3.184 1.00 0.00 O ATOM 37 OD2 ASP A 4 -3.422 7.351 -1.760 1.00 0.00 O ATOM 0 H ASP A 4 -2.077 4.769 -5.398 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.340 7.265 -5.589 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.007 5.330 -4.142 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.529 5.497 -3.216 1.00 0.00 H new ATOM 42 N GLY A 5 -0.332 7.463 -4.327 1.00 0.00 N ATOM 43 CA GLY A 5 0.769 8.370 -3.977 1.00 0.00 C ATOM 44 C GLY A 5 0.903 8.697 -2.482 1.00 0.00 C ATOM 45 O GLY A 5 1.847 9.393 -2.096 1.00 0.00 O ATOM 0 H GLY A 5 -0.025 6.496 -4.433 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.704 7.928 -4.320 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.637 9.303 -4.525 1.00 0.00 H new ATOM 49 N GLY A 6 -0.002 8.200 -1.631 1.00 0.00 N ATOM 50 CA GLY A 6 0.081 8.328 -0.172 1.00 0.00 C ATOM 51 C GLY A 6 1.218 7.498 0.445 1.00 0.00 C ATOM 52 O GLY A 6 1.711 6.537 -0.155 1.00 0.00 O ATOM 0 H GLY A 6 -0.827 7.688 -1.943 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.224 9.377 0.087 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.867 8.018 0.268 1.00 0.00 H new ATOM 56 N VAL A 7 1.561 7.797 1.700 1.00 0.00 N ATOM 57 CA VAL A 7 2.610 7.095 2.461 1.00 0.00 C ATOM 58 C VAL A 7 2.057 5.838 3.125 1.00 0.00 C ATOM 59 O VAL A 7 1.445 5.916 4.194 1.00 0.00 O ATOM 60 CB VAL A 7 3.261 8.005 3.527 1.00 0.00 C ATOM 61 CG1 VAL A 7 4.425 7.302 4.244 1.00 0.00 C ATOM 62 CG2 VAL A 7 3.834 9.279 2.888 1.00 0.00 C ATOM 0 H VAL A 7 1.113 8.545 2.229 1.00 0.00 H new ATOM 0 HA VAL A 7 3.380 6.811 1.743 1.00 0.00 H new ATOM 0 HB VAL A 7 2.472 8.246 4.239 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.855 7.975 4.985 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.058 6.404 4.740 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.189 7.028 3.516 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.286 9.902 3.660 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.590 9.008 2.151 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.033 9.833 2.399 1.00 0.00 H new ATOM 72 N CYS A 8 2.246 4.668 2.506 1.00 0.00 N ATOM 73 CA CYS A 8 2.008 3.416 3.219 1.00 0.00 C ATOM 74 C CYS A 8 3.231 3.109 4.123 1.00 0.00 C ATOM 75 O CYS A 8 4.371 3.301 3.690 1.00 0.00 O ATOM 76 CB CYS A 8 1.771 2.246 2.260 1.00 0.00 C ATOM 77 SG CYS A 8 1.241 0.789 3.180 1.00 0.00 S ATOM 0 H CYS A 8 2.555 4.565 1.539 1.00 0.00 H new ATOM 0 HA CYS A 8 1.107 3.534 3.821 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.014 2.516 1.524 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.686 2.025 1.710 1.00 0.00 H new ATOM 82 N PRO A 9 3.039 2.586 5.348 1.00 0.00 N ATOM 83 CA PRO A 9 4.094 2.029 6.208 1.00 0.00 C ATOM 84 C PRO A 9 4.991 0.908 5.624 1.00 0.00 C ATOM 85 O PRO A 9 5.965 0.528 6.277 1.00 0.00 O ATOM 86 CB PRO A 9 3.344 1.532 7.448 1.00 0.00 C ATOM 87 CG PRO A 9 2.187 2.516 7.574 1.00 0.00 C ATOM 88 CD PRO A 9 1.823 2.806 6.120 1.00 0.00 C ATOM 0 HA PRO A 9 4.830 2.813 6.386 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.990 0.509 7.321 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.979 1.542 8.334 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.349 2.085 8.122 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.483 3.421 8.104 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.022 2.150 5.780 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.467 3.830 6.004 1.00 0.00 H new ATOM 96 N LYS A 10 4.701 0.379 4.420 1.00 0.00 N ATOM 97 CA LYS A 10 5.452 -0.673 3.688 1.00 0.00 C ATOM 98 C LYS A 10 5.860 -1.874 4.563 1.00 0.00 C ATOM 99 O LYS A 10 7.032 -2.252 4.648 1.00 0.00 O ATOM 100 CB LYS A 10 6.659 -0.058 2.943 1.00 0.00 C ATOM 101 CG LYS A 10 6.279 0.925 1.826 1.00 0.00 C ATOM 102 CD LYS A 10 7.545 1.506 1.181 1.00 0.00 C ATOM 103 CE LYS A 10 7.182 2.584 0.157 1.00 0.00 C ATOM 104 NZ LYS A 10 8.395 3.175 -0.468 1.00 0.00 N ATOM 0 H LYS A 10 3.885 0.691 3.894 1.00 0.00 H new ATOM 0 HA LYS A 10 4.765 -1.089 2.951 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.292 0.458 3.665 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.255 -0.864 2.515 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.678 0.416 1.072 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.666 1.730 2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.190 1.930 1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.110 0.711 0.695 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.547 2.153 -0.617 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.603 3.369 0.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.112 3.901 -1.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.989 3.608 0.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.934 2.429 -0.953 1.00 0.00 H new ATOM 118 N ILE A 11 4.868 -2.494 5.202 1.00 0.00 N ATOM 119 CA ILE A 11 5.021 -3.704 6.018 1.00 0.00 C ATOM 120 C ILE A 11 5.124 -4.962 5.141 1.00 0.00 C ATOM 121 O ILE A 11 4.553 -5.040 4.054 1.00 0.00 O ATOM 122 CB ILE A 11 3.874 -3.836 7.050 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.477 -4.205 6.490 1.00 0.00 C ATOM 124 CG2 ILE A 11 3.794 -2.592 7.951 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.840 -3.258 5.463 1.00 0.00 C ATOM 0 H ILE A 11 3.905 -2.160 5.167 1.00 0.00 H new ATOM 0 HA ILE A 11 5.956 -3.609 6.571 1.00 0.00 H new ATOM 0 HB ILE A 11 4.157 -4.709 7.638 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.550 -5.192 6.034 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.792 -4.293 7.333 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.980 -2.712 8.666 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.734 -2.471 8.489 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.611 -1.710 7.338 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.867 -3.647 5.164 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.715 -2.270 5.907 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.485 -3.183 4.588 1.00 0.00 H new ATOM 137 N LEU A 12 5.808 -5.987 5.652 1.00 0.00 N ATOM 138 CA LEU A 12 6.027 -7.290 4.996 1.00 0.00 C ATOM 139 C LEU A 12 4.811 -8.240 5.098 1.00 0.00 C ATOM 140 O LEU A 12 4.959 -9.460 5.208 1.00 0.00 O ATOM 141 CB LEU A 12 7.321 -7.942 5.534 1.00 0.00 C ATOM 142 CG LEU A 12 8.606 -7.112 5.342 1.00 0.00 C ATOM 143 CD1 LEU A 12 9.793 -7.859 5.954 1.00 0.00 C ATOM 144 CD2 LEU A 12 8.920 -6.851 3.867 1.00 0.00 C ATOM 0 H LEU A 12 6.245 -5.936 6.572 1.00 0.00 H new ATOM 0 HA LEU A 12 6.148 -7.100 3.930 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.193 -8.141 6.598 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.454 -8.906 5.043 1.00 0.00 H new ATOM 0 HG LEU A 12 8.441 -6.153 5.834 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.701 -7.272 5.818 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.616 -8.013 7.018 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.908 -8.825 5.462 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.834 -6.263 3.788 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.054 -7.801 3.350 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.096 -6.303 3.411 1.00 0.00 H new ATOM 156 N LYS A 13 3.589 -7.696 5.052 1.00 0.00 N ATOM 157 CA LYS A 13 2.343 -8.466 4.923 1.00 0.00 C ATOM 158 C LYS A 13 2.241 -9.071 3.518 1.00 0.00 C ATOM 159 O LYS A 13 2.102 -8.336 2.536 1.00 0.00 O ATOM 160 CB LYS A 13 1.135 -7.567 5.249 1.00 0.00 C ATOM 161 CG LYS A 13 -0.186 -8.348 5.162 1.00 0.00 C ATOM 162 CD LYS A 13 -1.431 -7.486 5.384 1.00 0.00 C ATOM 163 CE LYS A 13 -1.550 -6.944 6.814 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.869 -6.290 7.021 1.00 0.00 N ATOM 0 H LYS A 13 3.434 -6.689 5.104 1.00 0.00 H new ATOM 0 HA LYS A 13 2.347 -9.290 5.637 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.248 -7.152 6.250 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.108 -6.726 4.556 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.253 -8.821 4.182 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.173 -9.148 5.902 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.413 -6.649 4.686 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.318 -8.075 5.152 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.426 -7.758 7.528 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.750 -6.229 7.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.727 -5.342 7.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.363 -6.208 6.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.441 -6.862 7.675 1.00 0.00 H new ATOM 178 N LYS A 14 2.321 -10.401 3.409 1.00 0.00 N ATOM 179 CA LYS A 14 1.991 -11.129 2.177 1.00 0.00 C ATOM 180 C LYS A 14 0.483 -11.032 1.914 1.00 0.00 C ATOM 181 O LYS A 14 -0.321 -11.056 2.847 1.00 0.00 O ATOM 182 CB LYS A 14 2.474 -12.590 2.234 1.00 0.00 C ATOM 183 CG LYS A 14 1.833 -13.443 3.345 1.00 0.00 C ATOM 184 CD LYS A 14 2.432 -14.854 3.366 1.00 0.00 C ATOM 185 CE LYS A 14 1.780 -15.682 4.480 1.00 0.00 C ATOM 186 NZ LYS A 14 2.337 -17.058 4.538 1.00 0.00 N ATOM 0 H LYS A 14 2.617 -11.006 4.175 1.00 0.00 H new ATOM 0 HA LYS A 14 2.518 -10.667 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.272 -13.062 1.272 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.555 -12.595 2.371 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.987 -12.964 4.312 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.756 -13.503 3.187 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.276 -15.339 2.402 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.509 -14.799 3.525 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.933 -15.187 5.439 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.704 -15.731 4.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.873 -17.589 5.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.169 -17.539 3.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.360 -17.011 4.721 1.00 0.00 H new ATOM 200 N CYS A 15 0.105 -10.914 0.651 1.00 0.00 N ATOM 201 CA CYS A 15 -1.279 -10.659 0.223 1.00 0.00 C ATOM 202 C CYS A 15 -1.684 -11.420 -1.048 1.00 0.00 C ATOM 203 O CYS A 15 -0.843 -11.968 -1.769 1.00 0.00 O ATOM 204 CB CYS A 15 -1.450 -9.146 0.034 1.00 0.00 C ATOM 205 SG CYS A 15 -0.296 -8.411 -1.155 1.00 0.00 S ATOM 0 H CYS A 15 0.758 -10.993 -0.128 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.945 -11.033 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.470 -8.945 -0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.323 -8.654 0.998 1.00 0.00 H new ATOM 210 N ARG A 16 -2.990 -11.421 -1.341 1.00 0.00 N ATOM 211 CA ARG A 16 -3.629 -11.915 -2.574 1.00 0.00 C ATOM 212 C ARG A 16 -4.453 -10.833 -3.291 1.00 0.00 C ATOM 213 O ARG A 16 -4.691 -10.967 -4.493 1.00 0.00 O ATOM 214 CB ARG A 16 -4.527 -13.129 -2.254 1.00 0.00 C ATOM 215 CG ARG A 16 -3.842 -14.383 -1.675 1.00 0.00 C ATOM 216 CD ARG A 16 -2.931 -15.133 -2.661 1.00 0.00 C ATOM 217 NE ARG A 16 -1.636 -14.457 -2.821 1.00 0.00 N ATOM 218 CZ ARG A 16 -0.607 -14.795 -3.569 1.00 0.00 C ATOM 219 NH1 ARG A 16 -0.605 -15.858 -4.322 1.00 0.00 N ATOM 220 NH2 ARG A 16 0.452 -14.040 -3.561 1.00 0.00 N ATOM 0 H ARG A 16 -3.676 -11.053 -0.682 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.827 -12.211 -3.251 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.292 -12.806 -1.547 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.042 -13.419 -3.170 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.251 -14.089 -0.808 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.611 -15.069 -1.319 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.770 -16.151 -2.306 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.425 -15.208 -3.630 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.518 -13.604 -2.274 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.423 -16.466 -4.348 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.215 -16.082 -4.886 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.476 -13.201 -2.981 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.259 -14.287 -4.134 1.00 0.00 H new ATOM 234 N ARG A 17 -4.874 -9.765 -2.593 1.00 0.00 N ATOM 235 CA ARG A 17 -5.630 -8.622 -3.153 1.00 0.00 C ATOM 236 C ARG A 17 -5.306 -7.324 -2.413 1.00 0.00 C ATOM 237 O ARG A 17 -4.733 -7.350 -1.331 1.00 0.00 O ATOM 238 CB ARG A 17 -7.154 -8.905 -3.150 1.00 0.00 C ATOM 239 CG ARG A 17 -7.760 -9.213 -1.769 1.00 0.00 C ATOM 240 CD ARG A 17 -7.761 -10.713 -1.436 1.00 0.00 C ATOM 241 NE ARG A 17 -7.624 -10.926 0.013 1.00 0.00 N ATOM 242 CZ ARG A 17 -8.548 -11.232 0.905 1.00 0.00 C ATOM 243 NH1 ARG A 17 -9.787 -11.483 0.585 1.00 0.00 N ATOM 244 NH2 ARG A 17 -8.226 -11.274 2.161 1.00 0.00 N ATOM 0 H ARG A 17 -4.695 -9.666 -1.594 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.317 -8.495 -4.190 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.669 -8.041 -3.571 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.352 -9.748 -3.812 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.198 -8.677 -1.004 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.783 -8.838 -1.735 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.686 -11.168 -1.789 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.943 -11.207 -1.960 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.679 -10.822 0.382 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.079 -11.447 -0.392 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.464 -11.715 1.311 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.269 -11.072 2.449 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.930 -11.509 2.860 1.00 0.00 H new ATOM 258 N ASP A 18 -5.711 -6.177 -2.954 1.00 0.00 N ATOM 259 CA ASP A 18 -5.438 -4.867 -2.338 1.00 0.00 C ATOM 260 C ASP A 18 -6.164 -4.685 -0.990 1.00 0.00 C ATOM 261 O ASP A 18 -5.719 -3.912 -0.141 1.00 0.00 O ATOM 262 CB ASP A 18 -5.819 -3.734 -3.300 1.00 0.00 C ATOM 263 CG ASP A 18 -5.143 -3.873 -4.671 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.905 -4.049 -4.708 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.851 -3.813 -5.706 1.00 0.00 O ATOM 0 H ASP A 18 -6.235 -6.122 -3.827 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.368 -4.828 -2.136 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.901 -3.722 -3.432 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.542 -2.777 -2.857 1.00 0.00 H new ATOM 270 N SER A 19 -7.244 -5.444 -0.768 1.00 0.00 N ATOM 271 CA SER A 19 -8.037 -5.473 0.473 1.00 0.00 C ATOM 272 C SER A 19 -7.270 -6.049 1.673 1.00 0.00 C ATOM 273 O SER A 19 -7.639 -5.803 2.823 1.00 0.00 O ATOM 274 CB SER A 19 -9.308 -6.312 0.271 1.00 0.00 C ATOM 275 OG SER A 19 -10.014 -5.921 -0.900 1.00 0.00 O ATOM 0 H SER A 19 -7.607 -6.082 -1.476 1.00 0.00 H new ATOM 0 HA SER A 19 -8.279 -4.434 0.695 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.041 -7.366 0.200 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.957 -6.205 1.140 1.00 0.00 H new ATOM 0 HG SER A 19 -10.816 -6.476 -0.999 1.00 0.00 H new ATOM 281 N ASP A 20 -6.192 -6.796 1.420 1.00 0.00 N ATOM 282 CA ASP A 20 -5.254 -7.281 2.443 1.00 0.00 C ATOM 283 C ASP A 20 -4.420 -6.146 3.069 1.00 0.00 C ATOM 284 O ASP A 20 -4.045 -6.221 4.240 1.00 0.00 O ATOM 285 CB ASP A 20 -4.306 -8.302 1.791 1.00 0.00 C ATOM 286 CG ASP A 20 -4.992 -9.630 1.456 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.679 -10.206 2.330 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.842 -10.120 0.314 1.00 0.00 O ATOM 0 H ASP A 20 -5.939 -7.089 0.476 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.838 -7.733 3.245 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.892 -7.873 0.878 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.469 -8.492 2.462 1.00 0.00 H new ATOM 293 N CYS A 21 -4.130 -5.090 2.302 1.00 0.00 N ATOM 294 CA CYS A 21 -3.161 -4.052 2.654 1.00 0.00 C ATOM 295 C CYS A 21 -3.792 -2.792 3.298 1.00 0.00 C ATOM 296 O CYS A 21 -4.949 -2.461 3.010 1.00 0.00 O ATOM 297 CB CYS A 21 -2.389 -3.704 1.376 1.00 0.00 C ATOM 298 SG CYS A 21 -1.574 -5.117 0.583 1.00 0.00 S ATOM 0 H CYS A 21 -4.574 -4.931 1.398 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.497 -4.440 3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.077 -3.250 0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.636 -2.953 1.614 1.00 0.00 H new ATOM 303 N PRO A 22 -3.047 -2.061 4.155 1.00 0.00 N ATOM 304 CA PRO A 22 -3.538 -0.855 4.830 1.00 0.00 C ATOM 305 C PRO A 22 -3.500 0.397 3.933 1.00 0.00 C ATOM 306 O PRO A 22 -2.729 0.470 2.975 1.00 0.00 O ATOM 307 CB PRO A 22 -2.613 -0.689 6.040 1.00 0.00 C ATOM 308 CG PRO A 22 -1.277 -1.224 5.528 1.00 0.00 C ATOM 309 CD PRO A 22 -1.699 -2.378 4.620 1.00 0.00 C ATOM 0 HA PRO A 22 -4.587 -0.963 5.105 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.538 0.353 6.351 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.970 -1.253 6.901 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.719 -0.463 4.982 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.638 -1.564 6.343 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.012 -2.483 3.780 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.687 -3.324 5.162 1.00 0.00 H new ATOM 317 N GLY A 23 -4.289 1.410 4.307 1.00 0.00 N ATOM 318 CA GLY A 23 -4.400 2.764 3.736 1.00 0.00 C ATOM 319 C GLY A 23 -3.953 2.947 2.276 1.00 0.00 C ATOM 320 O GLY A 23 -4.727 2.699 1.348 1.00 0.00 O ATOM 0 H GLY A 23 -4.929 1.295 5.093 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.440 3.080 3.813 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.814 3.442 4.357 1.00 0.00 H new ATOM 324 N ALA A 24 -2.719 3.424 2.081 1.00 0.00 N ATOM 325 CA ALA A 24 -2.158 3.806 0.778 1.00 0.00 C ATOM 326 C ALA A 24 -1.392 2.678 0.051 1.00 0.00 C ATOM 327 O ALA A 24 -0.939 2.869 -1.083 1.00 0.00 O ATOM 328 CB ALA A 24 -1.261 5.028 0.999 1.00 0.00 C ATOM 0 H ALA A 24 -2.062 3.560 2.849 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.990 4.035 0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.828 5.338 0.048 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.854 5.845 1.411 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.463 4.772 1.695 1.00 0.00 H new ATOM 334 N CYS A 25 -1.222 1.505 0.673 1.00 0.00 N ATOM 335 CA CYS A 25 -0.674 0.334 -0.002 1.00 0.00 C ATOM 336 C CYS A 25 -1.663 -0.304 -1.000 1.00 0.00 C ATOM 337 O CYS A 25 -2.882 -0.127 -0.941 1.00 0.00 O ATOM 338 CB CYS A 25 -0.222 -0.745 1.002 1.00 0.00 C ATOM 339 SG CYS A 25 1.396 -0.656 1.803 1.00 0.00 S ATOM 0 H CYS A 25 -1.460 1.347 1.652 1.00 0.00 H new ATOM 0 HA CYS A 25 0.187 0.704 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.969 -0.775 1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.269 -1.703 0.483 1.00 0.00 H new ATOM 344 N ILE A 26 -1.089 -1.129 -1.868 1.00 0.00 N ATOM 345 CA ILE A 26 -1.702 -2.087 -2.795 1.00 0.00 C ATOM 346 C ILE A 26 -1.001 -3.440 -2.617 1.00 0.00 C ATOM 347 O ILE A 26 0.088 -3.504 -2.037 1.00 0.00 O ATOM 348 CB ILE A 26 -1.567 -1.605 -4.258 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.095 -1.313 -4.639 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.480 -0.388 -4.490 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.161 -1.278 -6.150 1.00 0.00 C ATOM 0 H ILE A 26 -0.073 -1.149 -1.952 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.766 -2.178 -2.576 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.892 -2.408 -4.919 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.198 -0.355 -4.209 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.544 -2.073 -4.190 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.382 -0.051 -5.522 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.516 -0.668 -4.296 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.190 0.418 -3.816 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.214 -1.068 -6.336 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.099 -2.243 -6.586 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.450 -0.498 -6.605 1.00 0.00 H new ATOM 363 N CYS A 27 -1.579 -4.517 -3.142 1.00 0.00 N ATOM 364 CA CYS A 27 -0.897 -5.802 -3.244 1.00 0.00 C ATOM 365 C CYS A 27 -0.033 -5.808 -4.515 1.00 0.00 C ATOM 366 O CYS A 27 -0.540 -5.898 -5.637 1.00 0.00 O ATOM 367 CB CYS A 27 -1.917 -6.939 -3.197 1.00 0.00 C ATOM 368 SG CYS A 27 -1.178 -8.576 -2.983 1.00 0.00 S ATOM 0 H CYS A 27 -2.531 -4.523 -3.508 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.229 -5.957 -2.397 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.614 -6.756 -2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.498 -6.931 -4.119 1.00 0.00 H new ATOM 373 N ARG A 28 1.277 -5.612 -4.335 1.00 0.00 N ATOM 374 CA ARG A 28 2.291 -5.488 -5.391 1.00 0.00 C ATOM 375 C ARG A 28 2.456 -6.809 -6.164 1.00 0.00 C ATOM 376 O ARG A 28 1.969 -7.868 -5.758 1.00 0.00 O ATOM 377 CB ARG A 28 3.632 -5.055 -4.754 1.00 0.00 C ATOM 378 CG ARG A 28 3.594 -3.730 -3.969 1.00 0.00 C ATOM 379 CD ARG A 28 3.429 -2.490 -4.855 1.00 0.00 C ATOM 380 NE ARG A 28 4.617 -2.258 -5.704 1.00 0.00 N ATOM 381 CZ ARG A 28 4.704 -2.264 -7.024 1.00 0.00 C ATOM 382 NH1 ARG A 28 3.674 -2.461 -7.800 1.00 0.00 N ATOM 383 NH2 ARG A 28 5.853 -2.077 -7.602 1.00 0.00 N ATOM 0 H ARG A 28 1.681 -5.531 -3.402 1.00 0.00 H new ATOM 0 HA ARG A 28 1.967 -4.733 -6.107 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.968 -5.846 -4.083 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.379 -4.969 -5.544 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.772 -3.766 -3.254 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.514 -3.633 -3.393 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.549 -2.610 -5.487 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.255 -1.616 -4.228 1.00 0.00 H new ATOM 0 HE ARG A 28 5.486 -2.068 -5.205 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.752 -2.619 -7.393 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.791 -2.457 -8.813 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.689 -1.925 -7.038 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.919 -2.082 -8.620 1.00 0.00 H new ATOM 397 N GLY A 29 3.202 -6.757 -7.265 1.00 0.00 N ATOM 398 CA GLY A 29 3.380 -7.872 -8.211 1.00 0.00 C ATOM 399 C GLY A 29 4.180 -9.057 -7.653 1.00 0.00 C ATOM 400 O GLY A 29 4.096 -10.168 -8.181 1.00 0.00 O ATOM 0 H GLY A 29 3.716 -5.919 -7.537 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.398 -8.227 -8.523 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.882 -7.498 -9.103 1.00 0.00 H new ATOM 404 N ASN A 30 4.927 -8.836 -6.566 1.00 0.00 N ATOM 405 CA ASN A 30 5.645 -9.870 -5.809 1.00 0.00 C ATOM 406 C ASN A 30 4.768 -10.640 -4.790 1.00 0.00 C ATOM 407 O ASN A 30 5.255 -11.581 -4.160 1.00 0.00 O ATOM 408 CB ASN A 30 6.876 -9.232 -5.133 1.00 0.00 C ATOM 409 CG ASN A 30 6.553 -8.389 -3.908 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.463 -7.859 -3.747 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.489 -8.239 -3.001 1.00 0.00 N ATOM 0 H ASN A 30 5.053 -7.902 -6.175 1.00 0.00 H new ATOM 0 HA ASN A 30 5.960 -10.632 -6.522 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.567 -10.023 -4.843 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.394 -8.609 -5.862 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.306 -7.682 -2.166 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.400 -8.679 -3.131 1.00 0.00 H new ATOM 418 N GLY A 31 3.495 -10.258 -4.608 1.00 0.00 N ATOM 419 CA GLY A 31 2.562 -10.903 -3.672 1.00 0.00 C ATOM 420 C GLY A 31 2.611 -10.367 -2.233 1.00 0.00 C ATOM 421 O GLY A 31 2.189 -11.066 -1.312 1.00 0.00 O ATOM 0 H GLY A 31 3.078 -9.478 -5.116 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.548 -10.784 -4.054 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.772 -11.972 -3.653 1.00 0.00 H new ATOM 425 N TYR A 32 3.123 -9.151 -2.022 1.00 0.00 N ATOM 426 CA TYR A 32 3.190 -8.458 -0.727 1.00 0.00 C ATOM 427 C TYR A 32 2.676 -7.011 -0.827 1.00 0.00 C ATOM 428 O TYR A 32 2.585 -6.438 -1.914 1.00 0.00 O ATOM 429 CB TYR A 32 4.639 -8.458 -0.226 1.00 0.00 C ATOM 430 CG TYR A 32 5.163 -9.751 0.374 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.584 -10.811 -0.451 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.305 -9.853 1.769 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.139 -11.974 0.121 1.00 0.00 C ATOM 434 CE2 TYR A 32 5.887 -10.995 2.346 1.00 0.00 C ATOM 435 CZ TYR A 32 6.300 -12.065 1.522 1.00 0.00 C ATOM 436 OH TYR A 32 6.848 -13.178 2.083 1.00 0.00 O ATOM 0 H TYR A 32 3.520 -8.597 -2.780 1.00 0.00 H new ATOM 0 HA TYR A 32 2.548 -8.990 -0.025 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.285 -8.186 -1.060 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.738 -7.673 0.523 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.482 -10.733 -1.523 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.964 -9.047 2.402 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.441 -12.795 -0.512 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.018 -11.054 3.416 1.00 0.00 H new ATOM 0 HH TYR A 32 6.884 -13.070 3.056 1.00 0.00 H new ATOM 446 N CYS A 33 2.340 -6.404 0.311 1.00 0.00 N ATOM 447 CA CYS A 33 1.882 -5.016 0.371 1.00 0.00 C ATOM 448 C CYS A 33 3.014 -3.996 0.112 1.00 0.00 C ATOM 449 O CYS A 33 4.156 -4.185 0.538 1.00 0.00 O ATOM 450 CB CYS A 33 1.221 -4.778 1.733 1.00 0.00 C ATOM 451 SG CYS A 33 -0.268 -5.778 2.002 1.00 0.00 S ATOM 0 H CYS A 33 2.378 -6.863 1.221 1.00 0.00 H new ATOM 0 HA CYS A 33 1.159 -4.859 -0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.942 -4.996 2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.961 -3.723 1.822 1.00 0.00 H new ATOM 456 N GLY A 34 2.682 -2.876 -0.540 1.00 0.00 N ATOM 457 CA GLY A 34 3.565 -1.713 -0.734 1.00 0.00 C ATOM 458 C GLY A 34 2.814 -0.510 -1.318 1.00 0.00 C ATOM 459 O GLY A 34 1.739 -0.684 -1.890 1.00 0.00 O ATOM 0 H GLY A 34 1.762 -2.747 -0.962 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.010 -1.433 0.221 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.384 -1.987 -1.400 1.00 0.00 H new TER 463 GLY A 34