USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 242 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -148:sc= -0.383 (180deg=-0.932) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 18:sc= 0.764 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.0066) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.774 K(o=-0.77,f=-3.2) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -128:sc= 0.005 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.319 -4.269 -1.473 1.00 4.15 N ATOM 2 CA ALA A 1 0.601 -4.620 -2.692 1.00 13.03 C ATOM 3 C ALA A 1 0.084 -3.373 -3.402 1.00 15.33 C ATOM 4 O ALA A 1 -1.120 -3.131 -3.450 1.00 71.01 O ATOM 5 CB ALA A 1 -0.549 -5.564 -2.373 1.00 54.21 C ATOM 0 H1 ALA A 1 1.660 -5.135 -1.009 1.00 4.15 H new ATOM 0 H2 ALA A 1 2.129 -3.661 -1.710 1.00 4.15 H new ATOM 0 H3 ALA A 1 0.681 -3.760 -0.829 1.00 4.15 H new ATOM 0 HA ALA A 1 1.296 -5.126 -3.362 1.00 13.03 H new ATOM 0 HB1 ALA A 1 -1.077 -5.818 -3.292 1.00 54.21 H new ATOM 0 HB2 ALA A 1 -0.158 -6.473 -1.916 1.00 54.21 H new ATOM 0 HB3 ALA A 1 -1.238 -5.078 -1.682 1.00 54.21 H new ATOM 11 N GLU A 2 1.005 -2.588 -3.953 1.00 12.31 N ATOM 12 CA GLU A 2 0.641 -1.365 -4.660 1.00 64.24 C ATOM 13 C GLU A 2 1.477 -1.199 -5.925 1.00 4.31 C ATOM 14 O GLU A 2 2.707 -1.250 -5.881 1.00 50.23 O ATOM 15 CB GLU A 2 0.826 -0.150 -3.750 1.00 62.52 C ATOM 16 CG GLU A 2 2.136 -0.157 -2.982 1.00 62.11 C ATOM 17 CD GLU A 2 2.456 1.189 -2.360 1.00 54.44 C ATOM 18 OE1 GLU A 2 1.566 1.763 -1.699 1.00 41.33 O ATOM 19 OE2 GLU A 2 3.596 1.668 -2.535 1.00 2.44 O1- ATOM 0 H GLU A 2 2.007 -2.777 -3.924 1.00 12.31 H new ATOM 0 HA GLU A 2 -0.408 -1.439 -4.946 1.00 64.24 H new ATOM 0 HB2 GLU A 2 0.774 0.756 -4.353 1.00 62.52 H new ATOM 0 HB3 GLU A 2 -0.001 -0.109 -3.041 1.00 62.52 H new ATOM 0 HG2 GLU A 2 2.089 -0.913 -2.198 1.00 62.11 H new ATOM 0 HG3 GLU A 2 2.945 -0.444 -3.654 1.00 62.11 H new ATOM 26 N CYS A 3 0.802 -1.000 -7.052 1.00 61.23 N ATOM 27 CA CYS A 3 1.481 -0.828 -8.330 1.00 22.43 C ATOM 28 C CYS A 3 1.048 0.471 -9.005 1.00 63.23 C ATOM 29 O CYS A 3 0.182 1.187 -8.501 1.00 44.34 O ATOM 30 CB CYS A 3 1.190 -2.014 -9.251 1.00 2.21 C ATOM 31 SG CYS A 3 -0.577 -2.437 -9.383 1.00 13.44 S ATOM 0 H CYS A 3 -0.216 -0.954 -7.106 1.00 61.23 H new ATOM 0 HA CYS A 3 2.553 -0.780 -8.139 1.00 22.43 H new ATOM 0 HB2 CYS A 3 1.574 -1.790 -10.246 1.00 2.21 H new ATOM 0 HB3 CYS A 3 1.735 -2.885 -8.887 1.00 2.21 H new ATOM 36 N LYS A 4 1.657 0.770 -10.147 1.00 33.14 N ATOM 37 CA LYS A 4 1.335 1.980 -10.893 1.00 53.23 C ATOM 38 C LYS A 4 0.404 1.669 -12.062 1.00 25.51 C ATOM 39 O LYS A 4 0.574 0.666 -12.752 1.00 45.22 O ATOM 40 CB LYS A 4 2.615 2.641 -11.409 1.00 43.13 C ATOM 41 CG LYS A 4 3.611 2.976 -10.313 1.00 3.24 C ATOM 42 CD LYS A 4 3.432 4.401 -9.812 1.00 63.21 C ATOM 43 CE LYS A 4 4.047 5.409 -10.771 1.00 34.12 C ATOM 44 NZ LYS A 4 3.665 6.806 -10.425 1.00 21.42 N1+ ATOM 0 H LYS A 4 2.378 0.190 -10.577 1.00 33.14 H new ATOM 0 HA LYS A 4 0.824 2.667 -10.218 1.00 53.23 H new ATOM 0 HB2 LYS A 4 3.091 1.977 -12.131 1.00 43.13 H new ATOM 0 HB3 LYS A 4 2.353 3.555 -11.942 1.00 43.13 H new ATOM 0 HG2 LYS A 4 3.488 2.280 -9.483 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.625 2.847 -10.690 1.00 3.24 H new ATOM 0 HD2 LYS A 4 2.370 4.614 -9.690 1.00 63.21 H new ATOM 0 HD3 LYS A 4 3.893 4.503 -8.830 1.00 63.21 H new ATOM 0 HE2 LYS A 4 5.133 5.314 -10.751 1.00 34.12 H new ATOM 0 HE3 LYS A 4 3.726 5.186 -11.788 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 3.606 7.375 -11.294 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 2.741 6.805 -9.948 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 4.381 7.215 -9.791 1.00 21.42 H new ATOM 58 N GLY A 5 -0.578 2.538 -12.277 1.00 3.21 N ATOM 59 CA GLY A 5 -1.521 2.337 -13.364 1.00 61.54 C ATOM 60 C GLY A 5 -1.052 2.966 -14.660 1.00 65.43 C ATOM 61 O GLY A 5 0.094 3.404 -14.768 1.00 52.03 O ATOM 0 H GLY A 5 -0.738 3.377 -11.719 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.673 1.268 -13.516 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.486 2.760 -13.087 1.00 61.54 H new ATOM 65 N PHE A 6 -1.938 3.011 -15.648 1.00 62.22 N ATOM 66 CA PHE A 6 -1.609 3.591 -16.946 1.00 61.31 C ATOM 67 C PHE A 6 -1.613 5.115 -16.879 1.00 73.20 C ATOM 68 O PHE A 6 -2.532 5.721 -16.329 1.00 75.54 O ATOM 69 CB PHE A 6 -2.600 3.113 -18.008 1.00 31.24 C ATOM 70 CG PHE A 6 -2.418 3.779 -19.342 1.00 54.34 C ATOM 71 CD1 PHE A 6 -3.088 4.955 -19.641 1.00 21.12 C ATOM 72 CD2 PHE A 6 -1.576 3.231 -20.296 1.00 34.44 C ATOM 73 CE1 PHE A 6 -2.923 5.570 -20.868 1.00 15.33 C ATOM 74 CE2 PHE A 6 -1.407 3.842 -21.525 1.00 53.11 C ATOM 75 CZ PHE A 6 -2.080 5.013 -21.810 1.00 32.40 C ATOM 0 H PHE A 6 -2.890 2.653 -15.576 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.607 3.260 -17.219 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.495 2.035 -18.132 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.615 3.296 -17.655 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -3.746 5.396 -18.907 1.00 21.12 H new ATOM 0 HD2 PHE A 6 -1.045 2.316 -20.077 1.00 34.44 H new ATOM 0 HE1 PHE A 6 -3.452 6.485 -21.090 1.00 15.33 H new ATOM 0 HE2 PHE A 6 -0.749 3.404 -22.261 1.00 53.11 H new ATOM 0 HZ PHE A 6 -1.948 5.493 -22.768 1.00 32.40 H new ATOM 85 N GLY A 7 -0.577 5.730 -17.443 1.00 64.33 N ATOM 86 CA GLY A 7 -0.480 7.178 -17.436 1.00 23.01 C ATOM 87 C GLY A 7 0.261 7.703 -16.223 1.00 63.15 C ATOM 88 O GLY A 7 0.258 8.905 -15.956 1.00 11.01 O ATOM 0 H GLY A 7 0.196 5.251 -17.904 1.00 64.33 H new ATOM 0 HA2 GLY A 7 0.030 7.509 -18.341 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.482 7.606 -17.459 1.00 23.01 H new ATOM 92 N LYS A 8 0.898 6.800 -15.483 1.00 63.32 N ATOM 93 CA LYS A 8 1.647 7.179 -14.291 1.00 62.34 C ATOM 94 C LYS A 8 3.139 7.273 -14.593 1.00 2.34 C ATOM 95 O LYS A 8 3.647 6.589 -15.481 1.00 55.00 O ATOM 96 CB LYS A 8 1.406 6.165 -13.170 1.00 70.13 C ATOM 97 CG LYS A 8 0.018 6.253 -12.559 1.00 33.03 C ATOM 98 CD LYS A 8 -0.041 7.300 -11.459 1.00 71.23 C ATOM 99 CE LYS A 8 -0.437 8.662 -12.007 1.00 4.43 C ATOM 100 NZ LYS A 8 -1.052 9.525 -10.961 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.910 5.801 -15.689 1.00 63.32 H new ATOM 0 HA LYS A 8 1.297 8.160 -13.968 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.558 5.159 -13.562 1.00 70.13 H new ATOM 0 HB3 LYS A 8 2.149 6.318 -12.387 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.707 6.498 -13.335 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.264 5.281 -12.154 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -0.758 6.990 -10.698 1.00 71.23 H new ATOM 0 HD3 LYS A 8 0.931 7.372 -10.971 1.00 71.23 H new ATOM 0 HE2 LYS A 8 0.443 9.159 -12.416 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -1.140 8.532 -12.830 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -1.308 10.444 -11.375 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -1.906 9.064 -10.588 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -0.372 9.671 -10.188 1.00 40.52 H new ATOM 114 N SER A 9 3.837 8.124 -13.847 1.00 71.51 N ATOM 115 CA SER A 9 5.271 8.310 -14.037 1.00 10.03 C ATOM 116 C SER A 9 6.064 7.344 -13.162 1.00 73.23 C ATOM 117 O SER A 9 6.032 7.431 -11.934 1.00 53.44 O ATOM 118 CB SER A 9 5.667 9.751 -13.713 1.00 64.14 C ATOM 119 OG SER A 9 5.559 10.010 -12.324 1.00 12.22 O ATOM 0 H SER A 9 3.432 8.696 -13.105 1.00 71.51 H new ATOM 0 HA SER A 9 5.504 8.103 -15.081 1.00 10.03 H new ATOM 0 HB2 SER A 9 6.690 9.933 -14.041 1.00 64.14 H new ATOM 0 HB3 SER A 9 5.028 10.440 -14.265 1.00 64.14 H new ATOM 0 HG SER A 9 5.534 9.162 -11.834 1.00 12.22 H new ATOM 125 N CYS A 10 6.775 6.422 -13.804 1.00 12.14 N ATOM 126 CA CYS A 10 7.576 5.438 -13.087 1.00 42.33 C ATOM 127 C CYS A 10 9.022 5.454 -13.576 1.00 22.01 C ATOM 128 O CYS A 10 9.344 6.100 -14.573 1.00 13.30 O ATOM 129 CB CYS A 10 6.983 4.039 -13.263 1.00 33.13 C ATOM 130 SG CYS A 10 7.199 3.343 -14.933 1.00 13.45 S ATOM 0 H CYS A 10 6.812 6.336 -14.820 1.00 12.14 H new ATOM 0 HA CYS A 10 7.565 5.699 -12.029 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.444 3.367 -12.539 1.00 33.13 H new ATOM 0 HB3 CYS A 10 5.919 4.076 -13.031 1.00 33.13 H new ATOM 135 N VAL A 11 9.888 4.737 -12.867 1.00 51.10 N ATOM 136 CA VAL A 11 11.299 4.667 -13.228 1.00 2.34 C ATOM 137 C VAL A 11 11.615 3.368 -13.961 1.00 74.32 C ATOM 138 O VAL A 11 11.214 2.280 -13.547 1.00 54.34 O ATOM 139 CB VAL A 11 12.203 4.775 -11.986 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.670 4.717 -12.386 1.00 1.23 C ATOM 141 CG2 VAL A 11 11.901 6.053 -11.218 1.00 11.40 C ATOM 0 H VAL A 11 9.637 4.196 -12.039 1.00 51.10 H new ATOM 0 HA VAL A 11 11.499 5.511 -13.888 1.00 2.34 H new ATOM 0 HB VAL A 11 11.996 3.928 -11.332 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.293 4.795 -11.495 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.873 3.772 -12.889 1.00 1.23 H new ATOM 0 HG13 VAL A 11 13.896 5.543 -13.060 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.549 6.114 -10.343 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.079 6.915 -11.861 1.00 11.40 H new ATOM 0 HG23 VAL A 11 10.859 6.048 -10.898 1.00 11.40 H new ATOM 151 N PRO A 12 12.350 3.482 -15.077 1.00 12.45 N ATOM 152 CA PRO A 12 12.738 2.325 -15.890 1.00 74.11 C ATOM 153 C PRO A 12 13.760 1.439 -15.189 1.00 14.25 C ATOM 154 O PRO A 12 14.782 1.919 -14.699 1.00 33.30 O ATOM 155 CB PRO A 12 13.350 2.962 -17.142 1.00 41.03 C ATOM 156 CG PRO A 12 13.828 4.299 -16.691 1.00 13.22 C ATOM 157 CD PRO A 12 12.863 4.747 -15.629 1.00 33.30 C ATOM 0 HA PRO A 12 11.892 1.670 -16.097 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.170 2.359 -17.532 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.613 3.053 -17.940 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.842 4.238 -16.296 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.851 5.006 -17.521 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.357 5.348 -14.865 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.062 5.357 -16.046 1.00 33.30 H new ATOM 165 N GLY A 13 13.479 0.140 -15.144 1.00 24.02 N ATOM 166 CA GLY A 13 14.385 -0.794 -14.500 1.00 15.11 C ATOM 167 C GLY A 13 13.831 -1.332 -13.196 1.00 54.33 C ATOM 168 O GLY A 13 14.270 -2.375 -12.709 1.00 21.42 O ATOM 0 H GLY A 13 12.640 -0.282 -15.542 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.587 -1.625 -15.176 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.338 -0.299 -14.310 1.00 15.11 H new ATOM 172 N LYS A 14 12.865 -0.620 -12.626 1.00 21.14 N ATOM 173 CA LYS A 14 12.250 -1.031 -11.369 1.00 72.23 C ATOM 174 C LYS A 14 10.948 -1.784 -11.622 1.00 25.33 C ATOM 175 O LYS A 14 10.520 -1.938 -12.765 1.00 41.32 O ATOM 176 CB LYS A 14 11.983 0.189 -10.485 1.00 51.30 C ATOM 177 CG LYS A 14 13.233 0.751 -9.832 1.00 11.21 C ATOM 178 CD LYS A 14 12.940 2.042 -9.083 1.00 71.14 C ATOM 179 CE LYS A 14 14.213 2.826 -8.804 1.00 53.22 C ATOM 180 NZ LYS A 14 13.929 4.112 -8.109 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.491 0.245 -13.015 1.00 21.14 H new ATOM 0 HA LYS A 14 12.942 -1.699 -10.856 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.516 0.968 -11.087 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.269 -0.085 -9.708 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.646 0.015 -9.142 1.00 11.21 H new ATOM 0 HG3 LYS A 14 13.991 0.935 -10.593 1.00 11.21 H new ATOM 0 HD2 LYS A 14 12.254 2.655 -9.668 1.00 71.14 H new ATOM 0 HD3 LYS A 14 12.439 1.813 -8.142 1.00 71.14 H new ATOM 0 HE2 LYS A 14 14.885 2.223 -8.193 1.00 53.22 H new ATOM 0 HE3 LYS A 14 14.730 3.026 -9.743 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 14.821 4.618 -7.936 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 13.308 4.698 -8.703 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 13.459 3.920 -7.202 1.00 42.43 H new ATOM 194 N ASN A 15 10.321 -2.250 -10.546 1.00 2.13 N ATOM 195 CA ASN A 15 9.067 -2.986 -10.652 1.00 41.14 C ATOM 196 C ASN A 15 7.925 -2.210 -10.002 1.00 31.31 C ATOM 197 O ASN A 15 7.381 -2.628 -8.980 1.00 24.33 O ATOM 198 CB ASN A 15 9.201 -4.362 -9.996 1.00 22.22 C ATOM 199 CG ASN A 15 10.037 -5.318 -10.825 1.00 23.11 C ATOM 200 OD1 ASN A 15 9.690 -5.638 -11.962 1.00 74.41 O ATOM 201 ND2 ASN A 15 11.146 -5.778 -10.258 1.00 43.51 N ATOM 0 H ASN A 15 10.661 -2.131 -9.592 1.00 2.13 H new ATOM 0 HA ASN A 15 8.840 -3.116 -11.710 1.00 41.14 H new ATOM 0 HB2 ASN A 15 9.653 -4.249 -9.010 1.00 22.22 H new ATOM 0 HB3 ASN A 15 8.209 -4.788 -9.845 1.00 22.22 H new ATOM 0 HD21 ASN A 15 11.749 -6.424 -10.767 1.00 43.51 H new ATOM 0 HD22 ASN A 15 11.395 -5.486 -9.313 1.00 43.51 H new ATOM 208 N GLU A 16 7.566 -1.080 -10.602 1.00 31.14 N ATOM 209 CA GLU A 16 6.489 -0.246 -10.082 1.00 33.22 C ATOM 210 C GLU A 16 5.189 -0.502 -10.838 1.00 2.53 C ATOM 211 O GLU A 16 4.126 -0.654 -10.235 1.00 24.31 O ATOM 212 CB GLU A 16 6.867 1.233 -10.179 1.00 54.43 C ATOM 213 CG GLU A 16 8.277 1.535 -9.699 1.00 35.22 C ATOM 214 CD GLU A 16 8.479 1.195 -8.235 1.00 54.12 C ATOM 215 OE1 GLU A 16 8.380 0.000 -7.884 1.00 61.02 O ATOM 216 OE2 GLU A 16 8.736 2.123 -7.440 1.00 21.10 O1- ATOM 0 H GLU A 16 8.006 -0.721 -11.449 1.00 31.14 H new ATOM 0 HA GLU A 16 6.336 -0.506 -9.035 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.768 1.557 -11.215 1.00 54.43 H new ATOM 0 HB3 GLU A 16 6.159 1.819 -9.593 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.990 0.972 -10.301 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.492 2.592 -9.856 1.00 35.22 H new ATOM 223 N CYS A 17 5.282 -0.548 -12.162 1.00 22.13 N ATOM 224 CA CYS A 17 4.114 -0.784 -13.003 1.00 65.30 C ATOM 225 C CYS A 17 3.370 -2.040 -12.560 1.00 52.41 C ATOM 226 O CYS A 17 3.950 -2.936 -11.947 1.00 25.35 O ATOM 227 CB CYS A 17 4.533 -0.917 -14.469 1.00 73.32 C ATOM 228 SG CYS A 17 4.777 0.675 -15.319 1.00 31.12 S ATOM 0 H CYS A 17 6.154 -0.425 -12.676 1.00 22.13 H new ATOM 0 HA CYS A 17 3.444 0.070 -12.899 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.459 -1.490 -14.521 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.774 -1.489 -15.002 1.00 73.32 H new ATOM 233 N CYS A 18 2.081 -2.100 -12.877 1.00 1.10 N ATOM 234 CA CYS A 18 1.255 -3.245 -12.512 1.00 24.32 C ATOM 235 C CYS A 18 1.491 -4.411 -13.467 1.00 74.24 C ATOM 236 O CYS A 18 2.414 -4.384 -14.281 1.00 50.02 O ATOM 237 CB CYS A 18 -0.225 -2.857 -12.520 1.00 4.33 C ATOM 238 SG CYS A 18 -1.155 -3.443 -11.069 1.00 62.41 S ATOM 0 H CYS A 18 1.585 -1.368 -13.386 1.00 1.10 H new ATOM 0 HA CYS A 18 1.536 -3.558 -11.506 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.305 -1.771 -12.575 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -0.689 -3.257 -13.421 1.00 4.33 H new ATOM 243 N SER A 19 0.650 -5.436 -13.361 1.00 52.22 N ATOM 244 CA SER A 19 0.769 -6.614 -14.211 1.00 35.43 C ATOM 245 C SER A 19 0.180 -6.347 -15.594 1.00 3.11 C ATOM 246 O SER A 19 -0.901 -5.774 -15.720 1.00 4.44 O ATOM 247 CB SER A 19 0.064 -7.808 -13.566 1.00 63.32 C ATOM 248 OG SER A 19 0.878 -8.968 -13.615 1.00 13.21 O ATOM 0 H SER A 19 -0.121 -5.473 -12.694 1.00 52.22 H new ATOM 0 HA SER A 19 1.828 -6.845 -14.324 1.00 35.43 H new ATOM 0 HB2 SER A 19 -0.180 -7.574 -12.530 1.00 63.32 H new ATOM 0 HB3 SER A 19 -0.878 -7.999 -14.080 1.00 63.32 H new ATOM 0 HG SER A 19 0.406 -9.717 -13.195 1.00 13.21 H new ATOM 254 N GLY A 20 0.902 -6.768 -16.629 1.00 63.03 N ATOM 255 CA GLY A 20 0.436 -6.566 -17.988 1.00 1.04 C ATOM 256 C GLY A 20 1.022 -5.320 -18.623 1.00 23.32 C ATOM 257 O GLY A 20 1.186 -5.255 -19.841 1.00 54.53 O ATOM 0 H GLY A 20 1.800 -7.245 -16.550 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.698 -7.435 -18.592 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.652 -6.493 -17.989 1.00 1.04 H new ATOM 261 N TYR A 21 1.336 -4.329 -17.796 1.00 2.43 N ATOM 262 CA TYR A 21 1.904 -3.078 -18.284 1.00 63.12 C ATOM 263 C TYR A 21 3.417 -3.191 -18.444 1.00 34.51 C ATOM 264 O TYR A 21 4.011 -4.220 -18.124 1.00 50.42 O ATOM 265 CB TYR A 21 1.565 -1.933 -17.328 1.00 24.11 C ATOM 266 CG TYR A 21 0.083 -1.666 -17.204 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.681 -1.344 -18.320 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.555 -1.736 -15.971 1.00 32.45 C ATOM 269 CE1 TYR A 21 -2.037 -1.098 -18.211 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.910 -1.493 -15.854 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.646 -1.174 -16.976 1.00 31.10 C ATOM 272 OH TYR A 21 -3.995 -0.931 -16.863 1.00 64.51 O ATOM 0 H TYR A 21 1.207 -4.368 -16.785 1.00 2.43 H new ATOM 0 HA TYR A 21 1.469 -2.868 -19.261 1.00 63.12 H new ATOM 0 HB2 TYR A 21 1.968 -2.163 -16.342 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.062 -1.025 -17.671 1.00 24.11 H new ATOM 0 HD1 TYR A 21 -0.207 -1.285 -19.289 1.00 13.52 H new ATOM 0 HD2 TYR A 21 0.018 -1.984 -15.090 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.616 -0.848 -19.088 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.391 -1.553 -14.889 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.267 -1.027 -15.926 1.00 64.51 H new ATOM 282 N ALA A 22 4.034 -2.125 -18.943 1.00 74.33 N ATOM 283 CA ALA A 22 5.478 -2.102 -19.144 1.00 10.41 C ATOM 284 C ALA A 22 6.044 -0.708 -18.898 1.00 43.31 C ATOM 285 O ALA A 22 5.588 0.272 -19.487 1.00 4.42 O ATOM 286 CB ALA A 22 5.822 -2.573 -20.550 1.00 64.02 C ATOM 0 H ALA A 22 3.557 -1.266 -19.216 1.00 74.33 H new ATOM 0 HA ALA A 22 5.932 -2.782 -18.423 1.00 10.41 H new ATOM 0 HB1 ALA A 22 6.903 -2.551 -20.687 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.459 -3.591 -20.692 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.350 -1.915 -21.280 1.00 64.02 H new ATOM 292 N CYS A 23 7.041 -0.626 -18.022 1.00 60.50 N ATOM 293 CA CYS A 23 7.670 0.648 -17.696 1.00 72.21 C ATOM 294 C CYS A 23 8.514 1.152 -18.863 1.00 53.41 C ATOM 295 O CYS A 23 9.692 0.819 -18.979 1.00 72.41 O ATOM 296 CB CYS A 23 8.540 0.506 -16.446 1.00 23.42 C ATOM 297 SG CYS A 23 8.628 2.011 -15.425 1.00 21.13 S ATOM 0 H CYS A 23 7.430 -1.427 -17.525 1.00 60.50 H new ATOM 0 HA CYS A 23 6.882 1.375 -17.500 1.00 72.21 H new ATOM 0 HB2 CYS A 23 8.152 -0.311 -15.837 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.549 0.226 -16.749 1.00 23.42 H new ATOM 302 N ASN A 24 7.902 1.959 -19.723 1.00 74.20 N ATOM 303 CA ASN A 24 8.596 2.510 -20.881 1.00 11.20 C ATOM 304 C ASN A 24 9.644 3.532 -20.452 1.00 54.44 C ATOM 305 O ASN A 24 9.309 4.610 -19.959 1.00 54.43 O ATOM 306 CB ASN A 24 7.597 3.159 -21.841 1.00 4.14 C ATOM 307 CG ASN A 24 8.082 3.147 -23.277 1.00 45.30 C ATOM 308 OD1 ASN A 24 9.282 3.058 -23.537 1.00 72.20 O ATOM 309 ND2 ASN A 24 7.150 3.237 -24.218 1.00 52.45 N ATOM 0 H ASN A 24 6.927 2.246 -19.640 1.00 74.20 H new ATOM 0 HA ASN A 24 9.101 1.691 -21.393 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.644 2.634 -21.778 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.415 4.188 -21.531 1.00 4.14 H new ATOM 0 HD21 ASN A 24 7.417 3.234 -25.202 1.00 52.45 H new ATOM 0 HD22 ASN A 24 6.167 3.309 -23.957 1.00 52.45 H new ATOM 316 N SER A 25 10.913 3.187 -20.642 1.00 22.34 N ATOM 317 CA SER A 25 12.010 4.073 -20.272 1.00 71.40 C ATOM 318 C SER A 25 12.021 5.321 -21.149 1.00 32.32 C ATOM 319 O SER A 25 12.555 6.361 -20.762 1.00 53.43 O ATOM 320 CB SER A 25 13.348 3.341 -20.392 1.00 53.44 C ATOM 321 OG SER A 25 13.894 3.486 -21.691 1.00 75.14 O ATOM 0 H SER A 25 11.207 2.300 -21.050 1.00 22.34 H new ATOM 0 HA SER A 25 11.862 4.379 -19.236 1.00 71.40 H new ATOM 0 HB2 SER A 25 14.048 3.733 -19.654 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.209 2.283 -20.169 1.00 53.44 H new ATOM 0 HG SER A 25 14.750 3.011 -21.741 1.00 75.14 H new ATOM 327 N ARG A 26 11.425 5.210 -22.332 1.00 42.44 N ATOM 328 CA ARG A 26 11.366 6.328 -23.265 1.00 31.44 C ATOM 329 C ARG A 26 10.817 7.578 -22.583 1.00 13.21 C ATOM 330 O ARG A 26 11.483 8.612 -22.531 1.00 72.04 O ATOM 331 CB ARG A 26 10.496 5.969 -24.471 1.00 33.04 C ATOM 332 CG ARG A 26 11.267 5.319 -25.607 1.00 25.03 C ATOM 333 CD ARG A 26 12.106 6.336 -26.365 1.00 65.03 C ATOM 334 NE ARG A 26 12.562 5.821 -27.653 1.00 61.15 N ATOM 335 CZ ARG A 26 13.571 6.345 -28.338 1.00 53.50 C ATOM 336 NH1 ARG A 26 14.227 7.394 -27.861 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 13.928 5.820 -29.504 1.00 53.32 N ATOM 0 H ARG A 26 10.976 4.357 -22.666 1.00 42.44 H new ATOM 0 HA ARG A 26 12.380 6.537 -23.606 1.00 31.44 H new ATOM 0 HB2 ARG A 26 9.704 5.294 -24.148 1.00 33.04 H new ATOM 0 HB3 ARG A 26 10.013 6.873 -24.842 1.00 33.04 H new ATOM 0 HG2 ARG A 26 11.913 4.537 -25.209 1.00 25.03 H new ATOM 0 HG3 ARG A 26 10.570 4.838 -26.293 1.00 25.03 H new ATOM 0 HD2 ARG A 26 11.521 7.242 -26.524 1.00 65.03 H new ATOM 0 HD3 ARG A 26 12.969 6.616 -25.761 1.00 65.03 H new ATOM 0 HE ARG A 26 12.079 5.014 -28.048 1.00 61.15 H new ATOM 0 HH11 ARG A 26 13.957 7.800 -26.965 1.00 22.15 H new ATOM 0 HH12 ARG A 26 15.002 7.794 -28.390 1.00 22.15 H new ATOM 0 HH21 ARG A 26 13.427 5.013 -29.875 1.00 53.32 H new ATOM 0 HH22 ARG A 26 14.704 6.224 -30.029 1.00 53.32 H new ATOM 351 N ASP A 27 9.600 7.474 -22.061 1.00 25.21 N ATOM 352 CA ASP A 27 8.962 8.595 -21.380 1.00 72.01 C ATOM 353 C ASP A 27 8.890 8.349 -19.877 1.00 23.25 C ATOM 354 O ASP A 27 8.240 9.096 -19.145 1.00 32.34 O ATOM 355 CB ASP A 27 7.557 8.827 -21.940 1.00 50.12 C ATOM 356 CG ASP A 27 7.267 10.294 -22.187 1.00 42.31 C ATOM 357 OD1 ASP A 27 8.188 11.018 -22.618 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.117 10.718 -21.949 1.00 22.53 O ATOM 0 H ASP A 27 9.035 6.625 -22.096 1.00 25.21 H new ATOM 0 HA ASP A 27 9.566 9.485 -21.555 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.446 8.275 -22.874 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.821 8.426 -21.243 1.00 50.12 H new ATOM 363 N LYS A 28 9.559 7.295 -19.422 1.00 42.14 N ATOM 364 CA LYS A 28 9.571 6.949 -18.006 1.00 52.15 C ATOM 365 C LYS A 28 8.153 6.875 -17.451 1.00 40.13 C ATOM 366 O LYS A 28 7.808 7.582 -16.504 1.00 34.23 O ATOM 367 CB LYS A 28 10.385 7.975 -17.216 1.00 72.24 C ATOM 368 CG LYS A 28 11.885 7.853 -17.423 1.00 75.25 C ATOM 369 CD LYS A 28 12.463 9.103 -18.064 1.00 51.14 C ATOM 370 CE LYS A 28 13.978 9.152 -17.924 1.00 0.20 C ATOM 371 NZ LYS A 28 14.657 8.324 -18.959 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.100 6.665 -20.014 1.00 42.14 H new ATOM 0 HA LYS A 28 10.035 5.968 -17.902 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.068 8.977 -17.504 1.00 72.24 H new ATOM 0 HB3 LYS A 28 10.163 7.863 -16.155 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.372 7.676 -16.464 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.097 6.989 -18.053 1.00 75.25 H new ATOM 0 HD2 LYS A 28 12.193 9.130 -19.120 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.025 9.987 -17.600 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.317 10.185 -18.005 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.263 8.800 -16.933 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 15.328 7.676 -18.500 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 13.948 7.773 -19.483 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 15.170 8.944 -19.618 1.00 44.45 H new ATOM 385 N TRP A 29 7.335 6.014 -18.046 1.00 40.04 N ATOM 386 CA TRP A 29 5.953 5.845 -17.610 1.00 31.55 C ATOM 387 C TRP A 29 5.484 4.411 -17.823 1.00 40.33 C ATOM 388 O TRP A 29 6.281 3.529 -18.146 1.00 14.02 O ATOM 389 CB TRP A 29 5.038 6.812 -18.364 1.00 25.22 C ATOM 390 CG TRP A 29 4.817 6.425 -19.796 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.769 6.047 -20.699 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.564 6.381 -20.487 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.183 5.770 -21.911 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.832 5.967 -21.808 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.243 6.649 -20.121 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.827 5.817 -22.759 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.247 6.501 -21.067 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.542 6.086 -22.372 1.00 52.44 C ATOM 0 H TRP A 29 7.605 5.422 -18.832 1.00 40.04 H new ATOM 0 HA TRP A 29 5.906 6.066 -16.544 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.075 6.861 -17.855 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.469 7.812 -18.328 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.826 5.976 -20.491 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.675 5.467 -22.751 1.00 12.54 H new ATOM 0 HE3 TRP A 29 2.004 6.966 -19.117 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.053 5.500 -23.766 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.223 6.709 -20.795 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.740 5.976 -23.087 1.00 52.44 H new ATOM 409 N CYS A 30 4.188 4.183 -17.642 1.00 72.23 N ATOM 410 CA CYS A 30 3.613 2.854 -17.815 1.00 23.41 C ATOM 411 C CYS A 30 2.753 2.793 -19.074 1.00 52.25 C ATOM 412 O CYS A 30 2.173 3.795 -19.492 1.00 22.34 O ATOM 413 CB CYS A 30 2.776 2.475 -16.592 1.00 43.01 C ATOM 414 SG CYS A 30 3.728 2.368 -15.042 1.00 23.52 S ATOM 0 H CYS A 30 3.515 4.902 -17.375 1.00 72.23 H new ATOM 0 HA CYS A 30 4.431 2.142 -17.921 1.00 23.41 H new ATOM 0 HB2 CYS A 30 1.981 3.210 -16.467 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.296 1.514 -16.778 1.00 43.01 H new ATOM 419 N LYS A 31 2.675 1.610 -19.673 1.00 1.32 N ATOM 420 CA LYS A 31 1.885 1.416 -20.884 1.00 43.32 C ATOM 421 C LYS A 31 1.449 -0.040 -21.020 1.00 52.55 C ATOM 422 O LYS A 31 2.014 -0.930 -20.386 1.00 42.30 O ATOM 423 CB LYS A 31 2.690 1.835 -22.115 1.00 45.32 C ATOM 424 CG LYS A 31 4.077 1.220 -22.175 1.00 1.54 C ATOM 425 CD LYS A 31 4.646 1.265 -23.583 1.00 50.43 C ATOM 426 CE LYS A 31 4.079 0.151 -24.449 1.00 11.43 C ATOM 427 NZ LYS A 31 4.091 0.512 -25.894 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.149 0.771 -19.340 1.00 1.32 H new ATOM 0 HA LYS A 31 0.994 2.039 -20.811 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.138 1.554 -23.012 1.00 45.32 H new ATOM 0 HB3 LYS A 31 2.783 2.921 -22.125 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.742 1.753 -21.496 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.033 0.186 -21.832 1.00 1.54 H new ATOM 0 HD2 LYS A 31 4.421 2.230 -24.037 1.00 50.43 H new ATOM 0 HD3 LYS A 31 5.732 1.178 -23.541 1.00 50.43 H new ATOM 0 HE2 LYS A 31 4.660 -0.759 -24.297 1.00 11.43 H new ATOM 0 HE3 LYS A 31 3.058 -0.067 -24.137 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 3.697 -0.273 -26.451 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 3.516 1.366 -26.043 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 5.069 0.696 -26.198 1.00 64.43 H new ATOM 441 N VAL A 32 0.440 -0.274 -21.853 1.00 33.44 N ATOM 442 CA VAL A 32 -0.071 -1.622 -22.075 1.00 33.42 C ATOM 443 C VAL A 32 0.834 -2.404 -23.021 1.00 4.24 C ATOM 444 O VAL A 32 0.996 -2.039 -24.187 1.00 3.11 O ATOM 445 CB VAL A 32 -1.497 -1.594 -22.655 1.00 54.43 C ATOM 446 CG1 VAL A 32 -2.043 -3.006 -22.800 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.411 -0.747 -21.779 1.00 2.35 C ATOM 0 H VAL A 32 -0.040 0.452 -22.385 1.00 33.44 H new ATOM 0 HA VAL A 32 -0.091 -2.116 -21.104 1.00 33.42 H new ATOM 0 HB VAL A 32 -1.459 -1.142 -23.646 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -3.052 -2.966 -23.211 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -1.401 -3.578 -23.470 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -2.069 -3.488 -21.823 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.415 -0.738 -22.203 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.445 -1.169 -20.774 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -2.028 0.272 -21.732 1.00 2.35 H new ATOM 457 N LEU A 33 1.423 -3.480 -22.513 1.00 44.22 N ATOM 458 CA LEU A 33 2.312 -4.315 -23.312 1.00 42.51 C ATOM 459 C LEU A 33 1.641 -4.732 -24.616 1.00 75.04 C ATOM 460 O LEU A 33 0.442 -5.010 -24.649 1.00 31.41 O ATOM 461 CB LEU A 33 2.728 -5.557 -22.520 1.00 4.12 C ATOM 462 CG LEU A 33 3.893 -5.372 -21.546 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.984 -6.553 -20.594 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.200 -5.193 -22.306 1.00 13.31 C ATOM 0 H LEU A 33 1.301 -3.795 -21.551 1.00 44.22 H new ATOM 0 HA LEU A 33 3.200 -3.730 -23.552 1.00 42.51 H new ATOM 0 HB2 LEU A 33 1.864 -5.912 -21.958 1.00 4.12 H new ATOM 0 HB3 LEU A 33 2.993 -6.343 -23.227 1.00 4.12 H new ATOM 0 HG LEU A 33 3.712 -4.472 -20.958 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.818 -6.404 -19.908 1.00 43.54 H new ATOM 0 HD12 LEU A 33 3.057 -6.634 -20.026 1.00 43.54 H new ATOM 0 HD13 LEU A 33 4.142 -7.469 -21.164 1.00 43.54 H new ATOM 0 HD21 LEU A 33 6.018 -5.063 -21.597 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.388 -6.074 -22.919 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.131 -4.314 -22.946 1.00 13.31 H new ATOM 476 N LEU A 34 2.422 -4.776 -25.690 1.00 63.50 N ATOM 477 CA LEU A 34 1.904 -5.162 -26.998 1.00 71.51 C ATOM 478 C LEU A 34 2.534 -6.469 -27.469 1.00 14.14 C ATOM 479 O LEU A 34 1.907 -7.248 -28.188 1.00 4.25 O ATOM 480 CB LEU A 34 2.171 -4.056 -28.021 1.00 61.35 C ATOM 481 CG LEU A 34 1.688 -4.329 -29.446 1.00 63.31 C ATOM 482 CD1 LEU A 34 0.171 -4.398 -29.492 1.00 5.34 C ATOM 483 CD2 LEU A 34 2.205 -3.260 -30.398 1.00 3.04 C ATOM 0 H LEU A 34 3.416 -4.549 -25.681 1.00 63.50 H new ATOM 0 HA LEU A 34 0.828 -5.311 -26.906 1.00 71.51 H new ATOM 0 HB2 LEU A 34 1.698 -3.140 -27.668 1.00 61.35 H new ATOM 0 HB3 LEU A 34 3.244 -3.869 -28.052 1.00 61.35 H new ATOM 0 HG LEU A 34 2.084 -5.293 -29.765 1.00 63.31 H new ATOM 0 HD11 LEU A 34 -0.154 -4.593 -30.514 1.00 5.34 H new ATOM 0 HD12 LEU A 34 -0.177 -5.201 -28.842 1.00 5.34 H new ATOM 0 HD13 LEU A 34 -0.247 -3.450 -29.153 1.00 5.34 H new ATOM 0 HD21 LEU A 34 1.852 -3.470 -31.408 1.00 3.04 H new ATOM 0 HD22 LEU A 34 1.839 -2.283 -30.081 1.00 3.04 H new ATOM 0 HD23 LEU A 34 3.295 -3.260 -30.388 1.00 3.04 H new TER 495 LEU A 34