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+ 151:sc=0.000189 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.305 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+ -172:sc= 1.2 (180deg=1.15) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -110:sc= 0.858 USER MOD Single : A 30 ASN : amide:sc= 0.012 K(o=0.012,f=-5.9!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.579 0.387 -1.509 1.00 0.00 N ATOM 2 CA SER A 1 3.007 1.654 -2.005 1.00 0.00 C ATOM 3 C SER A 1 2.377 1.542 -3.401 1.00 0.00 C ATOM 4 O SER A 1 2.961 0.947 -4.310 1.00 0.00 O ATOM 5 CB SER A 1 4.089 2.737 -2.046 1.00 0.00 C ATOM 6 OG SER A 1 4.584 2.976 -0.738 1.00 0.00 O ATOM 0 H1 SER A 1 4.370 0.592 -0.865 1.00 0.00 H new ATOM 0 HA SER A 1 2.211 1.915 -1.307 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.903 2.425 -2.701 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.679 3.657 -2.463 1.00 0.00 H new ATOM 0 HG SER A 1 5.277 3.668 -0.772 1.00 0.00 H new ATOM 12 N GLY A 2 1.208 2.168 -3.589 1.00 0.00 N ATOM 13 CA GLY A 2 0.555 2.330 -4.897 1.00 0.00 C ATOM 14 C GLY A 2 0.722 3.727 -5.515 1.00 0.00 C ATOM 15 O GLY A 2 0.194 3.980 -6.600 1.00 0.00 O ATOM 0 H GLY A 2 0.679 2.584 -2.823 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.959 1.589 -5.587 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.509 2.118 -4.788 1.00 0.00 H new ATOM 19 N SER A 3 1.447 4.627 -4.837 1.00 0.00 N ATOM 20 CA SER A 3 1.784 6.019 -5.202 1.00 0.00 C ATOM 21 C SER A 3 0.585 6.977 -5.260 1.00 0.00 C ATOM 22 O SER A 3 0.557 7.969 -4.534 1.00 0.00 O ATOM 23 CB SER A 3 2.615 6.089 -6.492 1.00 0.00 C ATOM 24 OG SER A 3 3.813 5.334 -6.355 1.00 0.00 O ATOM 0 H SER A 3 1.853 4.381 -3.934 1.00 0.00 H new ATOM 0 HA SER A 3 2.397 6.376 -4.375 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.031 5.706 -7.329 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.857 7.127 -6.720 1.00 0.00 H new ATOM 0 HG SER A 3 4.330 5.387 -7.186 1.00 0.00 H new ATOM 30 N ASP A 4 -0.431 6.687 -6.078 1.00 0.00 N ATOM 31 CA ASP A 4 -1.677 7.462 -6.183 1.00 0.00 C ATOM 32 C ASP A 4 -2.488 7.478 -4.867 1.00 0.00 C ATOM 33 O ASP A 4 -3.137 8.476 -4.540 1.00 0.00 O ATOM 34 CB ASP A 4 -2.514 6.889 -7.333 1.00 0.00 C ATOM 35 CG ASP A 4 -3.792 7.707 -7.588 1.00 0.00 C ATOM 36 OD1 ASP A 4 -3.691 8.836 -8.127 1.00 0.00 O ATOM 37 OD2 ASP A 4 -4.902 7.216 -7.271 1.00 0.00 O ATOM 0 H ASP A 4 -0.411 5.883 -6.705 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.416 8.501 -6.385 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.912 6.867 -8.242 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.784 5.858 -7.104 1.00 0.00 H new ATOM 42 N GLY A 5 -2.396 6.402 -4.074 1.00 0.00 N ATOM 43 CA GLY A 5 -2.968 6.295 -2.725 1.00 0.00 C ATOM 44 C GLY A 5 -2.096 6.891 -1.606 1.00 0.00 C ATOM 45 O GLY A 5 -2.528 6.923 -0.453 1.00 0.00 O ATOM 0 H GLY A 5 -1.906 5.555 -4.363 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.937 6.794 -2.716 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.149 5.243 -2.504 1.00 0.00 H new ATOM 49 N GLY A 6 -0.882 7.357 -1.925 1.00 0.00 N ATOM 50 CA GLY A 6 0.110 7.899 -0.988 1.00 0.00 C ATOM 51 C GLY A 6 1.341 7.001 -0.796 1.00 0.00 C ATOM 52 O GLY A 6 1.447 5.911 -1.365 1.00 0.00 O ATOM 0 H GLY A 6 -0.549 7.367 -2.889 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.437 8.875 -1.345 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.367 8.057 -0.021 1.00 0.00 H new ATOM 56 N VAL A 7 2.265 7.457 0.054 1.00 0.00 N ATOM 57 CA VAL A 7 3.400 6.666 0.567 1.00 0.00 C ATOM 58 C VAL A 7 2.883 5.678 1.609 1.00 0.00 C ATOM 59 O VAL A 7 2.432 6.091 2.683 1.00 0.00 O ATOM 60 CB VAL A 7 4.485 7.560 1.207 1.00 0.00 C ATOM 61 CG1 VAL A 7 5.677 6.735 1.714 1.00 0.00 C ATOM 62 CG2 VAL A 7 5.029 8.574 0.191 1.00 0.00 C ATOM 0 H VAL A 7 2.249 8.410 0.417 1.00 0.00 H new ATOM 0 HA VAL A 7 3.855 6.142 -0.273 1.00 0.00 H new ATOM 0 HB VAL A 7 4.006 8.070 2.043 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.418 7.400 2.157 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.334 6.023 2.465 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.127 6.195 0.881 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.791 9.192 0.666 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.467 8.043 -0.654 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.216 9.208 -0.161 1.00 0.00 H new ATOM 72 N CYS A 8 2.936 4.378 1.320 1.00 0.00 N ATOM 73 CA CYS A 8 2.662 3.364 2.329 1.00 0.00 C ATOM 74 C CYS A 8 3.907 3.082 3.200 1.00 0.00 C ATOM 75 O CYS A 8 4.984 2.831 2.651 1.00 0.00 O ATOM 76 CB CYS A 8 2.209 2.063 1.670 1.00 0.00 C ATOM 77 SG CYS A 8 1.476 0.949 2.885 1.00 0.00 S ATOM 0 H CYS A 8 3.166 4.007 0.398 1.00 0.00 H new ATOM 0 HA CYS A 8 1.868 3.749 2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.484 2.281 0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.059 1.577 1.192 1.00 0.00 H new ATOM 82 N PRO A 9 3.798 3.078 4.543 1.00 0.00 N ATOM 83 CA PRO A 9 4.845 2.571 5.432 1.00 0.00 C ATOM 84 C PRO A 9 4.931 1.036 5.301 1.00 0.00 C ATOM 85 O PRO A 9 4.202 0.291 5.963 1.00 0.00 O ATOM 86 CB PRO A 9 4.464 3.066 6.834 1.00 0.00 C ATOM 87 CG PRO A 9 2.946 3.230 6.765 1.00 0.00 C ATOM 88 CD PRO A 9 2.696 3.639 5.314 1.00 0.00 C ATOM 0 HA PRO A 9 5.845 2.930 5.188 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.754 2.350 7.603 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.957 4.008 7.073 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.431 2.303 7.015 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.592 3.989 7.463 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.738 3.257 4.960 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.663 4.724 5.215 1.00 0.00 H new ATOM 96 N LYS A 10 5.784 0.562 4.380 1.00 0.00 N ATOM 97 CA LYS A 10 5.899 -0.833 3.920 1.00 0.00 C ATOM 98 C LYS A 10 6.171 -1.830 5.053 1.00 0.00 C ATOM 99 O LYS A 10 6.931 -1.554 5.986 1.00 0.00 O ATOM 100 CB LYS A 10 7.004 -0.943 2.852 1.00 0.00 C ATOM 101 CG LYS A 10 6.676 -0.185 1.553 1.00 0.00 C ATOM 102 CD LYS A 10 7.812 -0.233 0.524 1.00 0.00 C ATOM 103 CE LYS A 10 8.084 -1.653 0.003 1.00 0.00 C ATOM 104 NZ LYS A 10 9.183 -1.661 -0.998 1.00 0.00 N ATOM 0 H LYS A 10 6.450 1.175 3.909 1.00 0.00 H new ATOM 0 HA LYS A 10 4.931 -1.100 3.496 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.937 -0.557 3.264 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.170 -1.995 2.618 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.775 -0.609 1.110 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.455 0.855 1.793 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.563 0.416 -0.316 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.721 0.164 0.975 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.344 -2.305 0.837 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.177 -2.057 -0.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.343 -2.633 -1.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.923 -1.058 -1.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.054 -1.297 -0.561 1.00 0.00 H new ATOM 118 N ILE A 11 5.583 -3.016 4.910 1.00 0.00 N ATOM 119 CA ILE A 11 5.686 -4.184 5.805 1.00 0.00 C ATOM 120 C ILE A 11 5.744 -5.496 5.002 1.00 0.00 C ATOM 121 O ILE A 11 5.285 -5.559 3.861 1.00 0.00 O ATOM 122 CB ILE A 11 4.508 -4.210 6.817 1.00 0.00 C ATOM 123 CG1 ILE A 11 3.123 -4.132 6.125 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.677 -3.090 7.859 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.936 -4.297 7.083 1.00 0.00 C ATOM 0 H ILE A 11 4.978 -3.207 4.112 1.00 0.00 H new ATOM 0 HA ILE A 11 6.616 -4.093 6.366 1.00 0.00 H new ATOM 0 HB ILE A 11 4.539 -5.173 7.327 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.036 -3.172 5.617 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.068 -4.904 5.358 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.845 -3.119 8.562 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.613 -3.233 8.398 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.693 -2.124 7.355 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.004 -4.230 6.522 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.996 -5.269 7.573 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.964 -3.509 7.836 1.00 0.00 H new ATOM 137 N LEU A 12 6.253 -6.573 5.611 1.00 0.00 N ATOM 138 CA LEU A 12 6.375 -7.919 5.016 1.00 0.00 C ATOM 139 C LEU A 12 5.048 -8.717 5.060 1.00 0.00 C ATOM 140 O LEU A 12 5.042 -9.949 5.120 1.00 0.00 O ATOM 141 CB LEU A 12 7.546 -8.690 5.678 1.00 0.00 C ATOM 142 CG LEU A 12 8.987 -8.235 5.364 1.00 0.00 C ATOM 143 CD1 LEU A 12 9.301 -8.289 3.868 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.348 -6.844 5.891 1.00 0.00 C ATOM 0 H LEU A 12 6.606 -6.535 6.567 1.00 0.00 H new ATOM 0 HA LEU A 12 6.602 -7.795 3.957 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.409 -8.641 6.758 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.458 -9.738 5.393 1.00 0.00 H new ATOM 0 HG LEU A 12 9.602 -8.957 5.901 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.326 -7.959 3.699 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.185 -9.311 3.508 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.616 -7.635 3.329 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.378 -6.610 5.623 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.681 -6.103 5.450 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.242 -6.827 6.976 1.00 0.00 H new ATOM 156 N LYS A 13 3.901 -8.032 5.030 1.00 0.00 N ATOM 157 CA LYS A 13 2.563 -8.633 4.958 1.00 0.00 C ATOM 158 C LYS A 13 2.278 -9.163 3.546 1.00 0.00 C ATOM 159 O LYS A 13 2.010 -8.385 2.627 1.00 0.00 O ATOM 160 CB LYS A 13 1.521 -7.608 5.436 1.00 0.00 C ATOM 161 CG LYS A 13 0.164 -8.272 5.711 1.00 0.00 C ATOM 162 CD LYS A 13 -0.825 -7.270 6.329 1.00 0.00 C ATOM 163 CE LYS A 13 -2.060 -7.969 6.919 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.875 -8.646 5.879 1.00 0.00 N ATOM 0 H LYS A 13 3.876 -7.013 5.056 1.00 0.00 H new ATOM 0 HA LYS A 13 2.506 -9.497 5.620 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.879 -7.120 6.342 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.401 -6.831 4.681 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.246 -8.667 4.782 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.299 -9.118 6.385 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.323 -6.700 7.111 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.141 -6.557 5.568 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.741 -8.701 7.661 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.676 -7.236 7.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.763 -8.986 6.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.089 -7.975 5.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.344 -9.453 5.493 1.00 0.00 H new ATOM 178 N LYS A 14 2.373 -10.484 3.355 1.00 0.00 N ATOM 179 CA LYS A 14 1.961 -11.177 2.127 1.00 0.00 C ATOM 180 C LYS A 14 0.455 -11.015 1.884 1.00 0.00 C ATOM 181 O LYS A 14 -0.335 -10.951 2.829 1.00 0.00 O ATOM 182 CB LYS A 14 2.400 -12.653 2.160 1.00 0.00 C ATOM 183 CG LYS A 14 1.759 -13.491 3.279 1.00 0.00 C ATOM 184 CD LYS A 14 2.319 -14.919 3.274 1.00 0.00 C ATOM 185 CE LYS A 14 1.683 -15.741 4.402 1.00 0.00 C ATOM 186 NZ LYS A 14 2.214 -17.130 4.433 1.00 0.00 N ATOM 0 H LYS A 14 2.746 -11.115 4.064 1.00 0.00 H new ATOM 0 HA LYS A 14 2.466 -10.715 1.279 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.160 -13.110 1.200 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.484 -12.693 2.271 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.949 -13.024 4.245 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.678 -13.518 3.146 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.120 -15.392 2.312 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.402 -14.893 3.399 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.875 -15.256 5.359 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.601 -15.767 4.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.762 -17.657 5.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.009 -17.600 3.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.243 -17.105 4.585 1.00 0.00 H new ATOM 200 N CYS A 15 0.066 -10.948 0.617 1.00 0.00 N ATOM 201 CA CYS A 15 -1.318 -10.705 0.181 1.00 0.00 C ATOM 202 C CYS A 15 -1.737 -11.465 -1.094 1.00 0.00 C ATOM 203 O CYS A 15 -0.922 -12.078 -1.790 1.00 0.00 O ATOM 204 CB CYS A 15 -1.494 -9.191 -0.007 1.00 0.00 C ATOM 205 SG CYS A 15 -0.341 -8.447 -1.193 1.00 0.00 S ATOM 0 H CYS A 15 0.715 -11.063 -0.161 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.977 -11.095 0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.514 -8.994 -0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.371 -8.700 0.958 1.00 0.00 H new ATOM 210 N ARG A 16 -3.036 -11.385 -1.407 1.00 0.00 N ATOM 211 CA ARG A 16 -3.701 -11.859 -2.635 1.00 0.00 C ATOM 212 C ARG A 16 -4.536 -10.762 -3.320 1.00 0.00 C ATOM 213 O ARG A 16 -4.768 -10.850 -4.528 1.00 0.00 O ATOM 214 CB ARG A 16 -4.600 -13.066 -2.310 1.00 0.00 C ATOM 215 CG ARG A 16 -3.831 -14.281 -1.766 1.00 0.00 C ATOM 216 CD ARG A 16 -4.799 -15.436 -1.479 1.00 0.00 C ATOM 217 NE ARG A 16 -4.094 -16.611 -0.929 1.00 0.00 N ATOM 218 CZ ARG A 16 -4.644 -17.721 -0.471 1.00 0.00 C ATOM 219 NH1 ARG A 16 -5.934 -17.907 -0.464 1.00 0.00 N ATOM 220 NH2 ARG A 16 -3.899 -18.681 -0.003 1.00 0.00 N ATOM 0 H ARG A 16 -3.702 -10.957 -0.764 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.915 -12.150 -3.332 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.349 -12.763 -1.578 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.137 -13.361 -3.212 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.079 -14.598 -2.489 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.301 -14.006 -0.854 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.562 -15.106 -0.774 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.314 -15.717 -2.398 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.076 -16.560 -0.900 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.556 -17.181 -0.821 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.322 -18.778 -0.102 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.884 -18.578 0.011 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.330 -19.536 0.349 1.00 0.00 H new ATOM 234 N ARG A 17 -4.956 -9.721 -2.584 1.00 0.00 N ATOM 235 CA ARG A 17 -5.700 -8.540 -3.074 1.00 0.00 C ATOM 236 C ARG A 17 -5.293 -7.280 -2.315 1.00 0.00 C ATOM 237 O ARG A 17 -4.625 -7.341 -1.290 1.00 0.00 O ATOM 238 CB ARG A 17 -7.217 -8.785 -2.926 1.00 0.00 C ATOM 239 CG ARG A 17 -8.078 -7.990 -3.922 1.00 0.00 C ATOM 240 CD ARG A 17 -9.534 -8.469 -3.947 1.00 0.00 C ATOM 241 NE ARG A 17 -10.271 -8.076 -2.730 1.00 0.00 N ATOM 242 CZ ARG A 17 -11.386 -8.598 -2.255 1.00 0.00 C ATOM 243 NH1 ARG A 17 -11.981 -9.619 -2.808 1.00 0.00 N ATOM 244 NH2 ARG A 17 -11.933 -8.078 -1.197 1.00 0.00 N ATOM 0 H ARG A 17 -4.779 -9.674 -1.581 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.458 -8.390 -4.126 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.417 -9.848 -3.056 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.520 -8.525 -1.912 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.051 -6.933 -3.659 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.651 -8.081 -4.921 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.035 -8.057 -4.823 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.556 -9.554 -4.049 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.870 -7.308 -2.191 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.585 -10.048 -3.644 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.842 -9.988 -2.404 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.500 -7.274 -0.742 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.795 -8.474 -0.822 1.00 0.00 H new ATOM 258 N ASP A 18 -5.753 -6.127 -2.779 1.00 0.00 N ATOM 259 CA ASP A 18 -5.468 -4.824 -2.152 1.00 0.00 C ATOM 260 C ASP A 18 -6.177 -4.657 -0.794 1.00 0.00 C ATOM 261 O ASP A 18 -5.702 -3.925 0.074 1.00 0.00 O ATOM 262 CB ASP A 18 -5.859 -3.681 -3.102 1.00 0.00 C ATOM 263 CG ASP A 18 -5.213 -3.823 -4.488 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.969 -3.934 -4.557 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.948 -3.831 -5.505 1.00 0.00 O ATOM 0 H ASP A 18 -6.341 -6.058 -3.609 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.396 -4.786 -1.960 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.943 -3.658 -3.211 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.562 -2.729 -2.662 1.00 0.00 H new ATOM 270 N SER A 19 -7.275 -5.393 -0.578 1.00 0.00 N ATOM 271 CA SER A 19 -8.034 -5.469 0.681 1.00 0.00 C ATOM 272 C SER A 19 -7.228 -6.084 1.833 1.00 0.00 C ATOM 273 O SER A 19 -7.546 -5.872 3.003 1.00 0.00 O ATOM 274 CB SER A 19 -9.292 -6.323 0.479 1.00 0.00 C ATOM 275 OG SER A 19 -10.007 -5.933 -0.686 1.00 0.00 O ATOM 0 H SER A 19 -7.678 -5.979 -1.309 1.00 0.00 H new ATOM 0 HA SER A 19 -8.284 -4.442 0.949 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.011 -7.373 0.400 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.939 -6.231 1.352 1.00 0.00 H new ATOM 0 HG SER A 19 -10.848 -5.503 -0.425 1.00 0.00 H new ATOM 281 N ASP A 20 -6.169 -6.834 1.509 1.00 0.00 N ATOM 282 CA ASP A 20 -5.207 -7.383 2.480 1.00 0.00 C ATOM 283 C ASP A 20 -4.260 -6.324 3.076 1.00 0.00 C ATOM 284 O ASP A 20 -3.563 -6.616 4.052 1.00 0.00 O ATOM 285 CB ASP A 20 -4.353 -8.457 1.791 1.00 0.00 C ATOM 286 CG ASP A 20 -5.137 -9.718 1.403 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.904 -10.247 2.241 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.932 -10.210 0.271 1.00 0.00 O ATOM 0 H ASP A 20 -5.949 -7.083 0.545 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.796 -7.793 3.300 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.903 -8.030 0.895 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.536 -8.739 2.455 1.00 0.00 H new ATOM 293 N CYS A 21 -4.215 -5.113 2.513 1.00 0.00 N ATOM 294 CA CYS A 21 -3.215 -4.087 2.810 1.00 0.00 C ATOM 295 C CYS A 21 -3.818 -2.795 3.412 1.00 0.00 C ATOM 296 O CYS A 21 -5.015 -2.532 3.242 1.00 0.00 O ATOM 297 CB CYS A 21 -2.465 -3.801 1.497 1.00 0.00 C ATOM 298 SG CYS A 21 -1.693 -5.250 0.722 1.00 0.00 S ATOM 0 H CYS A 21 -4.896 -4.812 1.816 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.538 -4.456 3.581 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.163 -3.357 0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.692 -3.057 1.692 1.00 0.00 H new ATOM 303 N PRO A 22 -3.010 -1.961 4.104 1.00 0.00 N ATOM 304 CA PRO A 22 -3.452 -0.661 4.627 1.00 0.00 C ATOM 305 C PRO A 22 -3.687 0.376 3.511 1.00 0.00 C ATOM 306 O PRO A 22 -3.266 0.188 2.369 1.00 0.00 O ATOM 307 CB PRO A 22 -2.351 -0.228 5.605 1.00 0.00 C ATOM 308 CG PRO A 22 -1.098 -0.887 5.037 1.00 0.00 C ATOM 309 CD PRO A 22 -1.626 -2.214 4.494 1.00 0.00 C ATOM 0 HA PRO A 22 -4.420 -0.739 5.122 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.252 0.857 5.645 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.559 -0.567 6.620 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.644 -0.282 4.253 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.338 -1.038 5.804 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.035 -2.551 3.642 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.570 -2.996 5.251 1.00 0.00 H new ATOM 317 N GLY A 23 -4.340 1.493 3.856 1.00 0.00 N ATOM 318 CA GLY A 23 -4.870 2.534 2.959 1.00 0.00 C ATOM 319 C GLY A 23 -4.010 2.918 1.746 1.00 0.00 C ATOM 320 O GLY A 23 -4.470 2.843 0.603 1.00 0.00 O ATOM 0 H GLY A 23 -4.526 1.710 4.835 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.842 2.202 2.593 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.042 3.434 3.550 1.00 0.00 H new ATOM 324 N ALA A 24 -2.779 3.370 1.996 1.00 0.00 N ATOM 325 CA ALA A 24 -1.850 3.847 0.964 1.00 0.00 C ATOM 326 C ALA A 24 -1.120 2.722 0.198 1.00 0.00 C ATOM 327 O ALA A 24 -0.550 2.963 -0.871 1.00 0.00 O ATOM 328 CB ALA A 24 -0.850 4.802 1.630 1.00 0.00 C ATOM 0 H ALA A 24 -2.391 3.416 2.938 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.435 4.360 0.201 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.147 5.171 0.883 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.387 5.642 2.070 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.305 4.271 2.411 1.00 0.00 H new ATOM 334 N CYS A 25 -1.127 1.492 0.724 1.00 0.00 N ATOM 335 CA CYS A 25 -0.618 0.313 0.025 1.00 0.00 C ATOM 336 C CYS A 25 -1.611 -0.258 -1.012 1.00 0.00 C ATOM 337 O CYS A 25 -2.811 0.027 -1.025 1.00 0.00 O ATOM 338 CB CYS A 25 -0.244 -0.804 1.022 1.00 0.00 C ATOM 339 SG CYS A 25 1.358 -0.788 1.870 1.00 0.00 S ATOM 0 H CYS A 25 -1.490 1.288 1.655 1.00 0.00 H new ATOM 0 HA CYS A 25 0.268 0.653 -0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.015 -0.818 1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.313 -1.750 0.485 1.00 0.00 H new ATOM 344 N ILE A 26 -1.065 -1.142 -1.840 1.00 0.00 N ATOM 345 CA ILE A 26 -1.686 -2.073 -2.785 1.00 0.00 C ATOM 346 C ILE A 26 -1.007 -3.439 -2.596 1.00 0.00 C ATOM 347 O ILE A 26 0.063 -3.527 -1.984 1.00 0.00 O ATOM 348 CB ILE A 26 -1.507 -1.583 -4.245 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.020 -1.329 -4.599 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.371 -0.333 -4.484 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.254 -1.237 -6.102 1.00 0.00 C ATOM 0 H ILE A 26 -0.050 -1.237 -1.870 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.757 -2.142 -2.596 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.846 -2.375 -4.914 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.303 -0.403 -4.124 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.586 -2.132 -4.178 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.242 0.008 -5.511 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.419 -0.577 -4.312 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.065 0.457 -3.799 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.316 -1.058 -6.268 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.036 -2.171 -6.583 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.323 -0.416 -6.527 1.00 0.00 H new ATOM 363 N CYS A 27 -1.586 -4.506 -3.138 1.00 0.00 N ATOM 364 CA CYS A 27 -0.907 -5.794 -3.238 1.00 0.00 C ATOM 365 C CYS A 27 -0.024 -5.782 -4.495 1.00 0.00 C ATOM 366 O CYS A 27 -0.516 -5.864 -5.626 1.00 0.00 O ATOM 367 CB CYS A 27 -1.934 -6.923 -3.225 1.00 0.00 C ATOM 368 SG CYS A 27 -1.219 -8.575 -3.025 1.00 0.00 S ATOM 0 H CYS A 27 -2.533 -4.503 -3.518 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.256 -5.968 -2.381 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.642 -6.745 -2.416 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.500 -6.895 -4.156 1.00 0.00 H new ATOM 373 N ARG A 28 1.282 -5.578 -4.293 1.00 0.00 N ATOM 374 CA ARG A 28 2.307 -5.433 -5.335 1.00 0.00 C ATOM 375 C ARG A 28 2.462 -6.735 -6.140 1.00 0.00 C ATOM 376 O ARG A 28 2.000 -7.808 -5.739 1.00 0.00 O ATOM 377 CB ARG A 28 3.644 -5.043 -4.667 1.00 0.00 C ATOM 378 CG ARG A 28 3.626 -3.728 -3.859 1.00 0.00 C ATOM 379 CD ARG A 28 3.617 -2.458 -4.719 1.00 0.00 C ATOM 380 NE ARG A 28 4.882 -2.288 -5.459 1.00 0.00 N ATOM 381 CZ ARG A 28 5.208 -1.299 -6.275 1.00 0.00 C ATOM 382 NH1 ARG A 28 4.490 -0.221 -6.392 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.286 -1.379 -6.998 1.00 0.00 N ATOM 0 H ARG A 28 1.673 -5.506 -3.354 1.00 0.00 H new ATOM 0 HA ARG A 28 2.004 -4.652 -6.033 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.948 -5.852 -4.003 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.407 -4.962 -5.441 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.746 -3.723 -3.215 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.499 -3.704 -3.206 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.787 -2.502 -5.424 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.449 -1.589 -4.083 1.00 0.00 H new ATOM 0 HE ARG A 28 5.585 -3.015 -5.326 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.638 -0.114 -5.842 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.779 0.517 -7.034 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.881 -2.205 -6.936 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.536 -0.616 -7.627 1.00 0.00 H new ATOM 397 N GLY A 29 3.183 -6.656 -7.254 1.00 0.00 N ATOM 398 CA GLY A 29 3.386 -7.765 -8.204 1.00 0.00 C ATOM 399 C GLY A 29 4.221 -8.928 -7.650 1.00 0.00 C ATOM 400 O GLY A 29 4.175 -10.039 -8.180 1.00 0.00 O ATOM 0 H GLY A 29 3.659 -5.799 -7.536 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.413 -8.147 -8.512 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.874 -7.377 -9.098 1.00 0.00 H new ATOM 404 N ASN A 30 4.958 -8.686 -6.561 1.00 0.00 N ATOM 405 CA ASN A 30 5.704 -9.694 -5.794 1.00 0.00 C ATOM 406 C ASN A 30 4.838 -10.522 -4.811 1.00 0.00 C ATOM 407 O ASN A 30 5.342 -11.482 -4.221 1.00 0.00 O ATOM 408 CB ASN A 30 6.887 -9.003 -5.084 1.00 0.00 C ATOM 409 CG ASN A 30 6.491 -7.966 -4.043 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.372 -7.915 -3.556 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.395 -7.087 -3.679 1.00 0.00 N ATOM 0 H ASN A 30 5.056 -7.748 -6.173 1.00 0.00 H new ATOM 0 HA ASN A 30 6.075 -10.435 -6.502 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.498 -9.766 -4.602 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.512 -8.522 -5.836 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.161 -6.368 -2.994 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.332 -7.123 -4.081 1.00 0.00 H new ATOM 418 N GLY A 31 3.555 -10.182 -4.624 1.00 0.00 N ATOM 419 CA GLY A 31 2.627 -10.882 -3.722 1.00 0.00 C ATOM 420 C GLY A 31 2.607 -10.371 -2.273 1.00 0.00 C ATOM 421 O GLY A 31 2.134 -11.079 -1.384 1.00 0.00 O ATOM 0 H GLY A 31 3.123 -9.394 -5.107 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.620 -10.803 -4.131 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.885 -11.941 -3.713 1.00 0.00 H new ATOM 425 N TYR A 32 3.119 -9.164 -2.010 1.00 0.00 N ATOM 426 CA TYR A 32 3.136 -8.509 -0.694 1.00 0.00 C ATOM 427 C TYR A 32 2.598 -7.069 -0.763 1.00 0.00 C ATOM 428 O TYR A 32 2.542 -6.452 -1.830 1.00 0.00 O ATOM 429 CB TYR A 32 4.571 -8.501 -0.148 1.00 0.00 C ATOM 430 CG TYR A 32 5.149 -9.824 0.320 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.589 -10.791 -0.606 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.327 -10.052 1.697 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.181 -11.985 -0.154 1.00 0.00 C ATOM 434 CE2 TYR A 32 5.945 -11.230 2.158 1.00 0.00 C ATOM 435 CZ TYR A 32 6.364 -12.209 1.229 1.00 0.00 C ATOM 436 OH TYR A 32 6.953 -13.359 1.656 1.00 0.00 O ATOM 0 H TYR A 32 3.551 -8.592 -2.736 1.00 0.00 H new ATOM 0 HA TYR A 32 2.483 -9.073 -0.028 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.224 -8.104 -0.925 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.609 -7.803 0.688 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.472 -10.615 -1.665 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.986 -9.315 2.409 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.497 -12.733 -0.867 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.098 -11.385 3.216 1.00 0.00 H new ATOM 0 HH TYR A 32 7.004 -13.356 2.635 1.00 0.00 H new ATOM 446 N CYS A 33 2.202 -6.518 0.383 1.00 0.00 N ATOM 447 CA CYS A 33 1.751 -5.131 0.492 1.00 0.00 C ATOM 448 C CYS A 33 2.902 -4.129 0.265 1.00 0.00 C ATOM 449 O CYS A 33 4.014 -4.314 0.766 1.00 0.00 O ATOM 450 CB CYS A 33 1.103 -4.928 1.866 1.00 0.00 C ATOM 451 SG CYS A 33 -0.389 -5.921 2.139 1.00 0.00 S ATOM 0 H CYS A 33 2.185 -7.024 1.268 1.00 0.00 H new ATOM 0 HA CYS A 33 1.018 -4.938 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.833 -5.170 2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.851 -3.874 1.984 1.00 0.00 H new ATOM 456 N GLY A 34 2.625 -3.039 -0.450 1.00 0.00 N ATOM 457 CA GLY A 34 3.556 -1.926 -0.678 1.00 0.00 C ATOM 458 C GLY A 34 2.886 -0.746 -1.382 1.00 0.00 C ATOM 459 O GLY A 34 1.736 -0.854 -1.801 1.00 0.00 O ATOM 0 H GLY A 34 1.721 -2.899 -0.901 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.963 -1.593 0.277 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.396 -2.275 -1.278 1.00 0.00 H new TER 463 GLY A 34