USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 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 8 CYS SG : rot 35:sc= -27.2! USER MOD Set 1.2: A 11 SER OG : rot -88:sc= 0.863 USER MOD Set 1.3: A 26 CYS SG : rot 57:sc= -24.5! USER MOD Single : A 4 ASN : amide:sc=-0.00541 X(o=-0.0054,f=0) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.69 F(o=-2.1,f=-0.69) USER MOD Single : A 14 SER OG : rot 99:sc= 0.21 USER MOD Single : A 20 LYS NZ :NH3+ -158:sc= -0.0144 (180deg=-0.153) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -4.025 -1.955 -4.004 1.00 1.00 N ATOM 32 CA CYS A 3 -4.321 -3.213 -3.337 1.00 1.00 C ATOM 33 C CYS A 3 -4.327 -4.323 -4.391 1.00 1.00 C ATOM 34 O CYS A 3 -4.406 -4.049 -5.587 1.00 1.00 O ATOM 35 CB CYS A 3 -5.640 -3.149 -2.567 1.00 1.00 C ATOM 36 SG CYS A 3 -7.141 -3.164 -3.615 1.00 1.00 S ATOM 0 HA CYS A 3 -3.553 -3.423 -2.592 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.685 -3.994 -1.880 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.647 -2.244 -1.960 1.00 1.00 H new ATOM 41 N ASN A 4 -4.242 -5.554 -3.907 1.00 1.00 N ATOM 42 CA ASN A 4 -4.240 -6.708 -4.791 1.00 1.00 C ATOM 43 C ASN A 4 -5.633 -6.887 -5.395 1.00 1.00 C ATOM 44 O ASN A 4 -6.624 -6.936 -4.670 1.00 1.00 O ATOM 45 CB ASN A 4 -3.884 -7.986 -4.028 1.00 1.00 C ATOM 46 CG ASN A 4 -2.403 -8.331 -4.196 1.00 1.00 C ATOM 47 OD1 ASN A 4 -1.525 -7.702 -3.628 1.00 1.00 O ATOM 48 ND2 ASN A 4 -2.178 -9.362 -5.004 1.00 1.00 N ATOM 0 H ASN A 4 -4.174 -5.777 -2.914 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.497 -6.535 -5.569 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.113 -7.858 -2.970 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.497 -8.812 -4.389 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -1.223 -9.672 -5.181 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -2.961 -9.843 -5.447 1.00 1.00 H new ATOM 55 N LEU A 5 -5.663 -6.982 -6.715 1.00 1.00 N ATOM 56 CA LEU A 5 -6.921 -7.157 -7.423 1.00 1.00 C ATOM 57 C LEU A 5 -7.552 -8.489 -7.015 1.00 1.00 C ATOM 58 O LEU A 5 -8.669 -8.521 -6.502 1.00 1.00 O ATOM 59 CB LEU A 5 -6.711 -7.014 -8.932 1.00 1.00 C ATOM 60 CG LEU A 5 -7.766 -7.669 -9.823 1.00 1.00 C ATOM 61 CD1 LEU A 5 -9.139 -7.029 -9.610 1.00 1.00 C ATOM 62 CD2 LEU A 5 -7.341 -7.639 -11.292 1.00 1.00 C ATOM 0 H LEU A 5 -4.838 -6.941 -7.313 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.625 -6.372 -7.146 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.670 -5.952 -9.173 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.738 -7.436 -9.185 1.00 1.00 H new ATOM 0 HG LEU A 5 -7.851 -8.717 -9.535 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -9.871 -7.514 -10.256 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -9.439 -7.149 -8.569 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -9.087 -5.968 -9.853 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -8.110 -8.112 -11.903 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -7.208 -6.605 -11.611 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -6.401 -8.179 -11.410 1.00 1.00 H new ATOM 74 N ARG A 6 -6.806 -9.559 -7.257 1.00 1.00 N ATOM 75 CA ARG A 6 -7.276 -10.890 -6.921 1.00 1.00 C ATOM 76 C ARG A 6 -7.692 -10.953 -5.449 1.00 1.00 C ATOM 77 O ARG A 6 -8.664 -11.621 -5.102 1.00 1.00 O ATOM 78 CB ARG A 6 -6.196 -11.940 -7.184 1.00 1.00 C ATOM 79 CG ARG A 6 -6.137 -12.308 -8.668 1.00 1.00 C ATOM 80 CD ARG A 6 -4.876 -11.745 -9.322 1.00 1.00 C ATOM 81 NE ARG A 6 -4.815 -12.155 -10.743 1.00 1.00 N ATOM 82 CZ ARG A 6 -3.761 -11.924 -11.555 1.00 1.00 C ATOM 83 NH1 ARG A 6 -2.667 -11.284 -11.090 1.00 1.00 N ATOM 84 NH2 ARG A 6 -3.815 -12.335 -12.807 1.00 1.00 N ATOM 0 H ARG A 6 -5.879 -9.529 -7.682 1.00 1.00 H new ATOM 0 HA ARG A 6 -8.137 -11.105 -7.554 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -5.227 -11.559 -6.862 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -6.400 -12.832 -6.592 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -6.155 -13.392 -8.778 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -7.019 -11.921 -9.178 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -4.873 -10.657 -9.249 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -3.992 -12.102 -8.794 1.00 1.00 H new ATOM 0 HE ARG A 6 -5.621 -12.643 -11.134 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -2.633 -10.972 -10.120 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -1.875 -11.113 -11.709 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -4.645 -12.820 -13.149 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -3.027 -12.168 -13.433 1.00 1.00 H new ATOM 97 N ARG A 7 -6.932 -10.246 -4.625 1.00 1.00 N ATOM 98 CA ARG A 7 -7.208 -10.212 -3.199 1.00 1.00 C ATOM 99 C ARG A 7 -8.468 -9.390 -2.920 1.00 1.00 C ATOM 100 O ARG A 7 -9.355 -9.834 -2.192 1.00 1.00 O ATOM 101 CB ARG A 7 -6.033 -9.610 -2.425 1.00 1.00 C ATOM 102 CG ARG A 7 -6.087 -10.006 -0.948 1.00 1.00 C ATOM 103 CD ARG A 7 -5.021 -9.264 -0.143 1.00 1.00 C ATOM 104 NE ARG A 7 -4.007 -10.221 0.354 1.00 1.00 N ATOM 105 CZ ARG A 7 -3.226 -10.001 1.433 1.00 1.00 C ATOM 106 NH1 ARG A 7 -3.334 -8.853 2.135 1.00 1.00 N ATOM 107 NH2 ARG A 7 -2.354 -10.926 1.789 1.00 1.00 N ATOM 0 H ARG A 7 -6.126 -9.693 -4.917 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.360 -11.239 -2.867 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.094 -9.949 -2.862 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.052 -8.524 -2.515 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -7.074 -9.783 -0.544 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -5.939 -11.081 -0.850 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -4.544 -8.507 -0.766 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -5.483 -8.743 0.695 1.00 1.00 H new ATOM 0 HE ARG A 7 -3.891 -11.100 -0.150 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -4.010 -8.143 1.851 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -2.740 -8.695 2.949 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -2.279 -11.790 1.252 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -1.756 -10.777 2.601 1.00 1.00 H new ATOM 120 N CYS A 8 -8.509 -8.207 -3.518 1.00 1.00 N ATOM 121 CA CYS A 8 -9.646 -7.321 -3.345 1.00 1.00 C ATOM 122 C CYS A 8 -10.887 -8.014 -3.912 1.00 1.00 C ATOM 123 O CYS A 8 -11.908 -8.122 -3.232 1.00 1.00 O ATOM 124 CB CYS A 8 -9.406 -5.958 -3.996 1.00 1.00 C ATOM 125 SG CYS A 8 -10.890 -5.192 -4.744 1.00 1.00 S ATOM 0 H CYS A 8 -7.773 -7.843 -4.122 1.00 1.00 H new ATOM 0 HA CYS A 8 -9.796 -7.122 -2.284 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -9.003 -5.278 -3.245 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -8.644 -6.069 -4.767 1.00 1.00 H new ATOM 0 HG CYS A 8 -11.936 -5.486 -4.031 1.00 1.00 H new ATOM 130 N GLN A 9 -10.760 -8.465 -5.151 1.00 1.00 N ATOM 131 CA GLN A 9 -11.857 -9.145 -5.818 1.00 1.00 C ATOM 132 C GLN A 9 -12.292 -10.369 -5.011 1.00 1.00 C ATOM 133 O GLN A 9 -13.485 -10.629 -4.864 1.00 1.00 O ATOM 134 CB GLN A 9 -11.474 -9.535 -7.246 1.00 1.00 C ATOM 135 CG GLN A 9 -10.933 -10.966 -7.295 1.00 1.00 C ATOM 136 CD GLN A 9 -10.575 -11.367 -8.728 1.00 1.00 C ATOM 137 OE1 GLN A 9 -9.614 -10.627 -9.273 1.00 1.00 O flip ATOM 138 NE2 GLN A 9 -11.134 -12.289 -9.300 1.00 1.00 N flip ATOM 0 H GLN A 9 -9.913 -8.373 -5.711 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.701 -8.458 -5.880 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -12.344 -9.448 -7.897 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.722 -8.844 -7.627 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.051 -11.047 -6.660 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -11.678 -11.654 -6.896 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.865 -12.817 -8.823 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.870 -12.531 -10.255 1.00 1.00 H new ATOM 147 N LEU A 10 -11.299 -11.090 -4.508 1.00 1.00 N ATOM 148 CA LEU A 10 -11.565 -12.280 -3.720 1.00 1.00 C ATOM 149 C LEU A 10 -12.288 -11.885 -2.431 1.00 1.00 C ATOM 150 O LEU A 10 -13.073 -12.663 -1.891 1.00 1.00 O ATOM 151 CB LEU A 10 -10.272 -13.065 -3.484 1.00 1.00 C ATOM 152 CG LEU A 10 -9.779 -13.915 -4.657 1.00 1.00 C ATOM 153 CD1 LEU A 10 -8.279 -14.187 -4.544 1.00 1.00 C ATOM 154 CD2 LEU A 10 -10.590 -15.207 -4.776 1.00 1.00 C ATOM 0 H LEU A 10 -10.310 -10.872 -4.632 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.228 -12.955 -4.262 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -9.486 -12.359 -3.217 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.419 -13.719 -2.624 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.935 -13.352 -5.577 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -7.954 -14.793 -5.390 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -7.737 -13.242 -4.546 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -8.075 -14.721 -3.616 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -10.220 -15.793 -5.617 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -10.489 -15.786 -3.858 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -11.640 -14.964 -4.938 1.00 1.00 H new ATOM 166 N SER A 11 -11.995 -10.674 -1.974 1.00 1.00 N ATOM 167 CA SER A 11 -12.607 -10.166 -0.759 1.00 1.00 C ATOM 168 C SER A 11 -14.100 -9.924 -0.988 1.00 1.00 C ATOM 169 O SER A 11 -14.928 -10.315 -0.167 1.00 1.00 O ATOM 170 CB SER A 11 -11.925 -8.877 -0.297 1.00 1.00 C ATOM 171 OG SER A 11 -12.501 -7.720 -0.900 1.00 1.00 O ATOM 0 H SER A 11 -11.342 -10.032 -2.424 1.00 1.00 H new ATOM 0 HA SER A 11 -12.482 -10.912 0.026 1.00 1.00 H new ATOM 0 HB2 SER A 11 -12.001 -8.796 0.787 1.00 1.00 H new ATOM 0 HB3 SER A 11 -10.863 -8.922 -0.540 1.00 1.00 H new ATOM 0 HG SER A 11 -12.053 -7.538 -1.752 1.00 1.00 H new ATOM 177 N CYS A 12 -14.399 -9.278 -2.105 1.00 1.00 N ATOM 178 CA CYS A 12 -15.778 -8.980 -2.453 1.00 1.00 C ATOM 179 C CYS A 12 -16.495 -10.298 -2.749 1.00 1.00 C ATOM 180 O CYS A 12 -17.654 -10.477 -2.377 1.00 1.00 O ATOM 181 CB CYS A 12 -15.867 -8.004 -3.627 1.00 1.00 C ATOM 182 SG CYS A 12 -15.327 -6.297 -3.250 1.00 1.00 S ATOM 0 H CYS A 12 -13.709 -8.952 -2.782 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.268 -8.483 -1.616 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.261 -8.389 -4.447 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.898 -7.974 -3.979 1.00 1.00 H new ATOM 187 N ARG A 13 -15.777 -11.189 -3.415 1.00 1.00 N ATOM 188 CA ARG A 13 -16.331 -12.485 -3.765 1.00 1.00 C ATOM 189 C ARG A 13 -16.993 -13.128 -2.546 1.00 1.00 C ATOM 190 O ARG A 13 -17.868 -13.980 -2.687 1.00 1.00 O ATOM 191 CB ARG A 13 -15.246 -13.422 -4.301 1.00 1.00 C ATOM 192 CG ARG A 13 -15.848 -14.507 -5.195 1.00 1.00 C ATOM 193 CD ARG A 13 -14.751 -15.359 -5.839 1.00 1.00 C ATOM 194 NE ARG A 13 -14.524 -16.581 -5.038 1.00 1.00 N ATOM 195 CZ ARG A 13 -14.020 -17.730 -5.537 1.00 1.00 C ATOM 196 NH1 ARG A 13 -13.686 -17.824 -6.841 1.00 1.00 N ATOM 197 NH2 ARG A 13 -13.858 -18.763 -4.729 1.00 1.00 N ATOM 0 H ARG A 13 -14.816 -11.039 -3.722 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.076 -12.326 -4.545 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.511 -12.848 -4.865 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.717 -13.885 -3.468 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -16.509 -15.143 -4.606 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -16.458 -14.046 -5.972 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -15.038 -15.629 -6.855 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -13.828 -14.784 -5.910 1.00 1.00 H new ATOM 0 HE ARG A 13 -14.763 -16.554 -4.047 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -13.814 -17.023 -7.459 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -13.306 -18.696 -7.209 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -14.112 -18.685 -3.744 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -13.479 -19.638 -5.090 1.00 1.00 H new ATOM 210 N SER A 14 -16.552 -12.693 -1.375 1.00 1.00 N ATOM 211 CA SER A 14 -17.091 -13.214 -0.133 1.00 1.00 C ATOM 212 C SER A 14 -18.619 -13.142 -0.153 1.00 1.00 C ATOM 213 O SER A 14 -19.294 -14.098 0.220 1.00 1.00 O ATOM 214 CB SER A 14 -16.540 -12.447 1.069 1.00 1.00 C ATOM 215 OG SER A 14 -15.186 -12.791 1.345 1.00 1.00 O ATOM 0 H SER A 14 -15.827 -11.985 -1.261 1.00 1.00 H new ATOM 0 HA SER A 14 -16.785 -14.256 -0.038 1.00 1.00 H new ATOM 0 HB2 SER A 14 -16.611 -11.376 0.879 1.00 1.00 H new ATOM 0 HB3 SER A 14 -17.153 -12.657 1.945 1.00 1.00 H new ATOM 0 HG SER A 14 -14.592 -12.108 0.970 1.00 1.00 H new ATOM 221 N LEU A 15 -19.120 -11.998 -0.593 1.00 1.00 N ATOM 222 CA LEU A 15 -20.555 -11.788 -0.669 1.00 1.00 C ATOM 223 C LEU A 15 -21.123 -12.597 -1.836 1.00 1.00 C ATOM 224 O LEU A 15 -22.313 -12.911 -1.859 1.00 1.00 O ATOM 225 CB LEU A 15 -20.875 -10.294 -0.743 1.00 1.00 C ATOM 226 CG LEU A 15 -21.368 -9.648 0.551 1.00 1.00 C ATOM 227 CD1 LEU A 15 -20.192 -9.194 1.415 1.00 1.00 C ATOM 228 CD2 LEU A 15 -22.341 -8.505 0.262 1.00 1.00 C ATOM 0 H LEU A 15 -18.557 -11.205 -0.901 1.00 1.00 H new ATOM 0 HA LEU A 15 -21.041 -12.150 0.237 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.979 -9.767 -1.070 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.632 -10.143 -1.512 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.918 -10.399 1.119 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -20.568 -8.737 2.330 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -19.572 -10.054 1.667 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -19.596 -8.466 0.865 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -22.675 -8.065 1.202 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -21.841 -7.744 -0.338 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -23.202 -8.890 -0.284 1.00 1.00 H new ATOM 240 N GLY A 16 -20.248 -12.915 -2.778 1.00 1.00 N ATOM 241 CA GLY A 16 -20.648 -13.681 -3.946 1.00 1.00 C ATOM 242 C GLY A 16 -20.460 -12.866 -5.228 1.00 1.00 C ATOM 243 O GLY A 16 -20.165 -13.423 -6.284 1.00 1.00 O ATOM 0 H GLY A 16 -19.262 -12.656 -2.756 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.060 -14.597 -4.004 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.692 -13.979 -3.850 1.00 1.00 H new ATOM 247 N LEU A 17 -20.642 -11.562 -5.092 1.00 1.00 N ATOM 248 CA LEU A 17 -20.497 -10.663 -6.226 1.00 1.00 C ATOM 249 C LEU A 17 -19.022 -10.587 -6.625 1.00 1.00 C ATOM 250 O LEU A 17 -18.216 -11.409 -6.195 1.00 1.00 O ATOM 251 CB LEU A 17 -21.122 -9.303 -5.915 1.00 1.00 C ATOM 252 CG LEU A 17 -20.326 -8.397 -4.972 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.826 -6.953 -5.046 1.00 1.00 C ATOM 254 CD2 LEU A 17 -20.348 -8.941 -3.541 1.00 1.00 C ATOM 0 H LEU A 17 -20.889 -11.105 -4.214 1.00 1.00 H new ATOM 0 HA LEU A 17 -21.041 -11.047 -7.089 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.274 -8.772 -6.855 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -22.108 -9.469 -5.480 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.286 -8.393 -5.298 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.243 -6.331 -4.366 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -20.714 -6.581 -6.064 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.877 -6.917 -4.760 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.775 -8.279 -2.891 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -21.378 -8.994 -3.188 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.906 -9.937 -3.524 1.00 1.00 H new ATOM 266 N LEU A 18 -18.714 -9.591 -7.442 1.00 1.00 N ATOM 267 CA LEU A 18 -17.350 -9.395 -7.903 1.00 1.00 C ATOM 268 C LEU A 18 -16.799 -8.094 -7.316 1.00 1.00 C ATOM 269 O LEU A 18 -17.562 -7.226 -6.900 1.00 1.00 O ATOM 270 CB LEU A 18 -17.287 -9.455 -9.432 1.00 1.00 C ATOM 271 CG LEU A 18 -17.376 -8.114 -10.160 1.00 1.00 C ATOM 272 CD1 LEU A 18 -16.045 -7.764 -10.827 1.00 1.00 C ATOM 273 CD2 LEU A 18 -18.537 -8.107 -11.155 1.00 1.00 C ATOM 0 H LEU A 18 -19.386 -8.911 -7.797 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.709 -10.202 -7.548 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.354 -9.940 -9.719 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -18.098 -10.092 -9.784 1.00 1.00 H new ATOM 0 HG LEU A 18 -17.580 -7.337 -9.423 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -16.135 -6.805 -11.338 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.264 -7.699 -10.069 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -15.786 -8.538 -11.550 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -18.578 -7.142 -11.659 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -18.389 -8.896 -11.893 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -19.473 -8.279 -10.623 1.00 1.00 H new ATOM 285 N GLY A 19 -15.476 -8.002 -7.302 1.00 1.00 N ATOM 286 CA GLY A 19 -14.815 -6.823 -6.773 1.00 1.00 C ATOM 287 C GLY A 19 -13.531 -6.520 -7.550 1.00 1.00 C ATOM 288 O GLY A 19 -13.004 -7.386 -8.244 1.00 1.00 O ATOM 0 H GLY A 19 -14.846 -8.725 -7.649 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.489 -5.968 -6.829 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.580 -6.975 -5.720 1.00 1.00 H new ATOM 292 N LYS A 20 -13.067 -5.288 -7.403 1.00 1.00 N ATOM 293 CA LYS A 20 -11.855 -4.860 -8.082 1.00 1.00 C ATOM 294 C LYS A 20 -11.227 -3.698 -7.311 1.00 1.00 C ATOM 295 O LYS A 20 -11.934 -2.896 -6.702 1.00 1.00 O ATOM 296 CB LYS A 20 -12.149 -4.537 -9.549 1.00 1.00 C ATOM 297 CG LYS A 20 -10.932 -3.902 -10.225 1.00 1.00 C ATOM 298 CD LYS A 20 -10.944 -2.381 -10.060 1.00 1.00 C ATOM 299 CE LYS A 20 -11.168 -1.686 -11.404 1.00 1.00 C ATOM 300 NZ LYS A 20 -9.999 -1.881 -12.290 1.00 1.00 N ATOM 0 H LYS A 20 -13.508 -4.573 -6.824 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.122 -5.666 -8.097 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -12.428 -5.449 -10.077 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -13.000 -3.859 -9.612 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -10.018 -4.311 -9.794 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -10.926 -4.156 -11.285 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -11.730 -2.093 -9.362 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -9.999 -2.051 -9.629 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -12.064 -2.084 -11.881 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -11.338 -0.621 -11.245 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -9.984 -1.134 -13.014 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -9.126 -1.836 -11.727 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -10.065 -2.810 -12.753 1.00 1.00 H new ATOM 313 N CYS A 21 -9.905 -3.644 -7.361 1.00 1.00 N ATOM 314 CA CYS A 21 -9.172 -2.593 -6.673 1.00 1.00 C ATOM 315 C CYS A 21 -9.433 -1.272 -7.398 1.00 1.00 C ATOM 316 O CYS A 21 -8.681 -0.895 -8.297 1.00 1.00 O ATOM 317 CB CYS A 21 -7.679 -2.910 -6.585 1.00 1.00 C ATOM 318 SG CYS A 21 -7.195 -3.941 -5.150 1.00 1.00 S ATOM 0 H CYS A 21 -9.321 -4.310 -7.867 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.521 -2.516 -5.643 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -7.376 -3.420 -7.499 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.125 -1.972 -6.544 1.00 1.00 H new ATOM 323 N ILE A 22 -10.499 -0.605 -6.983 1.00 1.00 N ATOM 324 CA ILE A 22 -10.869 0.661 -7.583 1.00 1.00 C ATOM 325 C ILE A 22 -9.954 1.759 -7.042 1.00 1.00 C ATOM 326 O ILE A 22 -10.022 2.108 -5.864 1.00 1.00 O ATOM 327 CB ILE A 22 -12.358 0.942 -7.370 1.00 1.00 C ATOM 328 CG1 ILE A 22 -13.221 -0.005 -8.202 1.00 1.00 C ATOM 329 CG2 ILE A 22 -12.685 2.410 -7.655 1.00 1.00 C ATOM 330 CD1 ILE A 22 -13.216 0.395 -9.677 1.00 1.00 C ATOM 0 H ILE A 22 -11.119 -0.920 -6.236 1.00 1.00 H new ATOM 0 HA ILE A 22 -10.727 0.627 -8.663 1.00 1.00 H new ATOM 0 HB ILE A 22 -12.592 0.755 -6.322 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -12.851 -1.025 -8.098 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -14.243 0.003 -7.824 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -13.749 2.583 -7.496 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -12.110 3.048 -6.984 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -12.429 2.646 -8.688 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -13.839 -0.297 -10.244 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -13.610 1.406 -9.781 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -12.196 0.362 -10.060 1.00 1.00 H new ATOM 342 N GLY A 23 -9.114 2.277 -7.929 1.00 1.00 N ATOM 343 CA GLY A 23 -8.186 3.330 -7.555 1.00 1.00 C ATOM 344 C GLY A 23 -7.304 2.892 -6.384 1.00 1.00 C ATOM 345 O GLY A 23 -6.276 2.247 -6.583 1.00 1.00 O ATOM 0 H GLY A 23 -9.058 1.986 -8.905 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -7.560 3.589 -8.409 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -8.740 4.228 -7.282 1.00 1.00 H new ATOM 349 N VAL A 24 -7.739 3.260 -5.187 1.00 1.00 N ATOM 350 CA VAL A 24 -7.001 2.913 -3.984 1.00 1.00 C ATOM 351 C VAL A 24 -7.957 2.283 -2.969 1.00 1.00 C ATOM 352 O VAL A 24 -7.772 2.428 -1.762 1.00 1.00 O ATOM 353 CB VAL A 24 -6.281 4.149 -3.439 1.00 1.00 C ATOM 354 CG1 VAL A 24 -7.242 5.039 -2.648 1.00 1.00 C ATOM 355 CG2 VAL A 24 -5.077 3.746 -2.584 1.00 1.00 C ATOM 0 H VAL A 24 -8.592 3.795 -5.025 1.00 1.00 H new ATOM 0 HA VAL A 24 -6.231 2.175 -4.207 1.00 1.00 H new ATOM 0 HB VAL A 24 -5.913 4.726 -4.288 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -6.705 5.910 -2.272 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -8.054 5.366 -3.298 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -7.653 4.476 -1.810 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -4.582 4.641 -2.208 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -5.414 3.138 -1.744 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -4.377 3.171 -3.190 1.00 1.00 H new ATOM 365 N LYS A 25 -8.959 1.594 -3.499 1.00 1.00 N ATOM 366 CA LYS A 25 -9.942 0.939 -2.653 1.00 1.00 C ATOM 367 C LYS A 25 -10.708 -0.094 -3.479 1.00 1.00 C ATOM 368 O LYS A 25 -11.152 0.196 -4.591 1.00 1.00 O ATOM 369 CB LYS A 25 -10.842 1.975 -1.978 1.00 1.00 C ATOM 370 CG LYS A 25 -10.581 2.029 -0.472 1.00 1.00 C ATOM 371 CD LYS A 25 -10.645 3.469 0.044 1.00 1.00 C ATOM 372 CE LYS A 25 -9.245 4.076 0.152 1.00 1.00 C ATOM 373 NZ LYS A 25 -9.135 4.910 1.367 1.00 1.00 N ATOM 0 H LYS A 25 -9.110 1.476 -4.501 1.00 1.00 H new ATOM 0 HA LYS A 25 -9.451 0.401 -1.842 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -10.665 2.957 -2.417 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.888 1.728 -2.161 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -11.317 1.418 0.051 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -9.602 1.604 -0.253 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -11.256 4.073 -0.627 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -11.130 3.488 1.020 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -8.499 3.282 0.180 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -9.035 4.680 -0.731 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -8.179 5.314 1.425 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -9.834 5.679 1.325 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -9.315 4.324 2.207 1.00 1.00 H new ATOM 386 N CYS A 26 -10.843 -1.279 -2.905 1.00 1.00 N ATOM 387 CA CYS A 26 -11.549 -2.359 -3.576 1.00 1.00 C ATOM 388 C CYS A 26 -13.041 -2.024 -3.585 1.00 1.00 C ATOM 389 O CYS A 26 -13.583 -1.560 -2.582 1.00 1.00 O ATOM 390 CB CYS A 26 -11.270 -3.711 -2.916 1.00 1.00 C ATOM 391 SG CYS A 26 -11.753 -5.166 -3.915 1.00 1.00 S ATOM 0 H CYS A 26 -10.476 -1.516 -1.983 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.193 -2.449 -4.602 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -10.205 -3.778 -2.693 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.798 -3.750 -1.963 1.00 1.00 H new ATOM 0 HG CYS A 26 -11.154 -5.119 -5.068 1.00 1.00 H new ATOM 396 N GLU A 27 -13.665 -2.275 -4.726 1.00 1.00 N ATOM 397 CA GLU A 27 -15.085 -2.006 -4.877 1.00 1.00 C ATOM 398 C GLU A 27 -15.805 -3.248 -5.410 1.00 1.00 C ATOM 399 O GLU A 27 -15.388 -3.834 -6.407 1.00 1.00 O ATOM 400 CB GLU A 27 -15.320 -0.802 -5.791 1.00 1.00 C ATOM 401 CG GLU A 27 -16.483 0.049 -5.285 1.00 1.00 C ATOM 402 CD GLU A 27 -17.219 0.718 -6.447 1.00 1.00 C ATOM 403 OE1 GLU A 27 -16.980 1.902 -6.731 1.00 1.00 O ATOM 404 OE2 GLU A 27 -18.064 -0.032 -7.067 1.00 1.00 O ATOM 0 H GLU A 27 -13.214 -2.662 -5.555 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.496 -1.763 -3.897 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -14.415 -0.196 -5.840 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -15.529 -1.145 -6.804 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -17.177 -0.575 -4.722 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -16.110 0.810 -4.600 1.00 1.00 H new ATOM 412 N CYS A 28 -16.876 -3.611 -4.719 1.00 1.00 N ATOM 413 CA CYS A 28 -17.660 -4.771 -5.109 1.00 1.00 C ATOM 414 C CYS A 28 -18.741 -4.314 -6.088 1.00 1.00 C ATOM 415 O CYS A 28 -19.375 -3.280 -5.880 1.00 1.00 O ATOM 416 CB CYS A 28 -18.253 -5.487 -3.894 1.00 1.00 C ATOM 417 SG CYS A 28 -17.136 -5.603 -2.450 1.00 1.00 S ATOM 0 H CYS A 28 -17.219 -3.123 -3.892 1.00 1.00 H new ATOM 0 HA CYS A 28 -17.015 -5.501 -5.599 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -19.162 -4.967 -3.591 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.546 -6.494 -4.191 1.00 1.00 H new ATOM 422 N VAL A 29 -18.920 -5.105 -7.136 1.00 1.00 N ATOM 423 CA VAL A 29 -19.916 -4.793 -8.147 1.00 1.00 C ATOM 424 C VAL A 29 -20.540 -6.094 -8.660 1.00 1.00 C ATOM 425 O VAL A 29 -19.915 -7.152 -8.598 1.00 1.00 O ATOM 426 CB VAL A 29 -19.284 -3.954 -9.261 1.00 1.00 C ATOM 427 CG1 VAL A 29 -18.571 -2.728 -8.686 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.329 -4.796 -10.109 1.00 1.00 C ATOM 0 H VAL A 29 -18.392 -5.961 -7.307 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.719 -4.192 -7.720 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.086 -3.602 -9.911 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -18.131 -2.149 -9.498 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -19.288 -2.109 -8.147 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -17.785 -3.051 -8.003 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.894 -4.175 -10.892 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.534 -5.192 -9.477 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -18.877 -5.622 -10.563 1.00 1.00 H new ATOM 438 N LYS A 30 -21.763 -5.970 -9.152 1.00 1.00 N ATOM 439 CA LYS A 30 -22.478 -7.123 -9.673 1.00 1.00 C ATOM 440 C LYS A 30 -22.103 -7.329 -11.143 1.00 1.00 C ATOM 441 O LYS A 30 -21.173 -6.697 -11.644 1.00 1.00 O ATOM 442 CB LYS A 30 -23.982 -6.971 -9.438 1.00 1.00 C ATOM 443 CG LYS A 30 -24.659 -6.299 -10.638 1.00 1.00 C ATOM 444 CD LYS A 30 -25.738 -5.319 -10.178 1.00 1.00 C ATOM 445 CE LYS A 30 -25.766 -4.075 -11.069 1.00 1.00 C ATOM 446 NZ LYS A 30 -25.457 -2.863 -10.276 1.00 1.00 N ATOM 0 H LYS A 30 -22.277 -5.090 -9.201 1.00 1.00 H new ATOM 0 HA LYS A 30 -22.185 -8.027 -9.139 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -24.428 -7.951 -9.266 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -24.156 -6.379 -8.539 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -23.913 -5.772 -11.233 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -25.102 -7.058 -11.282 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -26.712 -5.808 -10.200 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -25.552 -5.026 -9.145 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -25.042 -4.183 -11.877 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -26.748 -3.974 -11.532 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -25.480 -2.028 -10.895 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -26.163 -2.753 -9.520 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -24.511 -2.956 -9.855 1.00 1.00 H new