USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 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 3 LYS NZ :NH3+ -168:sc= -0.0596 (180deg=-0.278) USER MOD Single : A 5 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0366) USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= -0.0012 (180deg=-0.0766) USER MOD Single : A 9 LYS NZ :NH3+ -147:sc= 1.17 (180deg=0.554) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot -89:sc= 0.205 USER MOD Single : A 26 HIS : no HD1:sc= -0.22 X(o=-0.22,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 29 N LYS A 3 -2.377 6.844 -0.326 1.00 0.00 N ATOM 30 CA LYS A 3 -2.180 5.837 -1.334 1.00 0.00 C ATOM 31 C LYS A 3 -2.075 4.484 -0.700 1.00 0.00 C ATOM 32 O LYS A 3 -2.107 3.491 -1.383 1.00 0.00 O ATOM 33 CB LYS A 3 -0.932 6.114 -2.157 1.00 0.00 C ATOM 34 CG LYS A 3 -0.961 7.432 -2.881 1.00 0.00 C ATOM 35 CD LYS A 3 0.310 7.658 -3.666 1.00 0.00 C ATOM 36 CE LYS A 3 0.299 9.005 -4.361 1.00 0.00 C ATOM 37 NZ LYS A 3 -0.859 9.160 -5.262 1.00 0.00 N ATOM 0 HA LYS A 3 -3.042 5.861 -2.000 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.063 6.090 -1.500 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.803 5.313 -2.885 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.817 7.460 -3.556 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.095 8.241 -2.163 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.168 7.599 -2.996 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.428 6.866 -4.406 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.283 9.797 -3.613 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.220 9.124 -4.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.722 9.998 -5.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.948 8.315 -5.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.725 9.277 -4.698 1.00 0.00 H new ATOM 51 N CYS A 4 -1.979 4.446 0.620 1.00 0.00 N ATOM 52 CA CYS A 4 -1.861 3.188 1.320 1.00 0.00 C ATOM 53 C CYS A 4 -3.121 2.384 1.087 1.00 0.00 C ATOM 54 O CYS A 4 -3.060 1.184 0.812 1.00 0.00 O ATOM 55 CB CYS A 4 -1.624 3.389 2.818 1.00 0.00 C ATOM 56 SG CYS A 4 -1.224 1.848 3.711 1.00 0.00 S ATOM 0 H CYS A 4 -1.981 5.270 1.221 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.995 2.651 0.932 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.810 4.100 2.956 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.515 3.835 3.261 1.00 0.00 H new ATOM 61 N LYS A 5 -4.262 3.066 1.136 1.00 0.00 N ATOM 62 CA LYS A 5 -5.540 2.413 0.867 1.00 0.00 C ATOM 63 C LYS A 5 -5.604 1.915 -0.570 1.00 0.00 C ATOM 64 O LYS A 5 -5.948 0.767 -0.814 1.00 0.00 O ATOM 65 CB LYS A 5 -6.707 3.344 1.162 1.00 0.00 C ATOM 66 CG LYS A 5 -6.870 3.665 2.637 1.00 0.00 C ATOM 67 CD LYS A 5 -7.978 4.676 2.886 1.00 0.00 C ATOM 68 CE LYS A 5 -9.338 4.188 2.401 1.00 0.00 C ATOM 69 NZ LYS A 5 -9.783 2.955 3.083 1.00 0.00 N ATOM 0 H LYS A 5 -4.329 4.060 1.357 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.618 1.553 1.532 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.568 4.273 0.610 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.626 2.889 0.794 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.087 2.748 3.185 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.930 4.055 3.028 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.033 4.893 3.953 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.731 5.611 2.383 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -10.078 4.972 2.560 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.292 4.007 1.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.748 2.717 2.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.140 2.174 2.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.775 3.105 4.112 1.00 0.00 H new ATOM 83 N GLU A 6 -5.199 2.773 -1.501 1.00 0.00 N ATOM 84 CA GLU A 6 -5.191 2.475 -2.926 1.00 0.00 C ATOM 85 C GLU A 6 -4.265 1.280 -3.220 1.00 0.00 C ATOM 86 O GLU A 6 -4.590 0.408 -4.018 1.00 0.00 O ATOM 87 CB GLU A 6 -4.718 3.732 -3.682 1.00 0.00 C ATOM 88 CG GLU A 6 -4.577 3.591 -5.193 1.00 0.00 C ATOM 89 CD GLU A 6 -5.886 3.369 -5.929 1.00 0.00 C ATOM 90 OE1 GLU A 6 -6.232 2.212 -6.231 1.00 0.00 O ATOM 91 OE2 GLU A 6 -6.575 4.361 -6.268 1.00 0.00 O ATOM 0 H GLU A 6 -4.862 3.710 -1.281 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.194 2.204 -3.256 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.420 4.540 -3.477 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.754 4.035 -3.274 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.101 4.489 -5.586 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.909 2.757 -5.407 1.00 0.00 H new ATOM 98 N LEU A 7 -3.139 1.231 -2.540 1.00 0.00 N ATOM 99 CA LEU A 7 -2.175 0.174 -2.751 1.00 0.00 C ATOM 100 C LEU A 7 -2.618 -1.143 -2.133 1.00 0.00 C ATOM 101 O LEU A 7 -2.440 -2.180 -2.739 1.00 0.00 O ATOM 102 CB LEU A 7 -0.780 0.574 -2.276 1.00 0.00 C ATOM 103 CG LEU A 7 -0.171 1.813 -2.948 1.00 0.00 C ATOM 104 CD1 LEU A 7 1.218 2.072 -2.424 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.147 1.676 -4.460 1.00 0.00 C ATOM 0 H LEU A 7 -2.869 1.915 -1.833 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.120 0.016 -3.828 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.820 0.751 -1.201 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.108 -0.269 -2.435 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.806 2.664 -2.701 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.633 2.954 -2.912 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.176 2.239 -1.348 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.852 1.210 -2.632 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.291 2.572 -4.900 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.450 0.807 -4.737 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.164 1.550 -4.830 1.00 0.00 H new ATOM 117 N LYS A 8 -3.205 -1.112 -0.940 1.00 0.00 N ATOM 118 CA LYS A 8 -3.720 -2.334 -0.323 1.00 0.00 C ATOM 119 C LYS A 8 -4.882 -2.875 -1.149 1.00 0.00 C ATOM 120 O LYS A 8 -5.079 -4.083 -1.263 1.00 0.00 O ATOM 121 CB LYS A 8 -4.165 -2.081 1.123 1.00 0.00 C ATOM 122 CG LYS A 8 -3.040 -1.729 2.098 1.00 0.00 C ATOM 123 CD LYS A 8 -2.011 -2.849 2.208 1.00 0.00 C ATOM 124 CE LYS A 8 -0.915 -2.520 3.218 1.00 0.00 C ATOM 125 NZ LYS A 8 -1.417 -2.433 4.602 1.00 0.00 N ATOM 0 H LYS A 8 -3.336 -0.266 -0.385 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.919 -3.073 -0.299 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.893 -1.270 1.126 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.677 -2.971 1.490 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.547 -0.814 1.768 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.463 -1.527 3.082 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.510 -3.772 2.502 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.562 -3.027 1.231 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.139 -3.283 3.166 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.449 -1.573 2.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.615 -2.343 5.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.035 -1.602 4.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.956 -3.293 4.831 1.00 0.00 H new ATOM 139 N LYS A 9 -5.632 -1.955 -1.713 1.00 0.00 N ATOM 140 CA LYS A 9 -6.727 -2.231 -2.622 1.00 0.00 C ATOM 141 C LYS A 9 -6.212 -2.862 -3.920 1.00 0.00 C ATOM 142 O LYS A 9 -6.802 -3.814 -4.439 1.00 0.00 O ATOM 143 CB LYS A 9 -7.455 -0.903 -2.901 1.00 0.00 C ATOM 144 CG LYS A 9 -8.326 -0.847 -4.140 1.00 0.00 C ATOM 145 CD LYS A 9 -8.915 0.548 -4.294 1.00 0.00 C ATOM 146 CE LYS A 9 -9.457 0.782 -5.690 1.00 0.00 C ATOM 147 NZ LYS A 9 -8.377 0.727 -6.697 1.00 0.00 N ATOM 0 H LYS A 9 -5.493 -0.958 -1.547 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.417 -2.946 -2.174 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.078 -0.669 -2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.706 -0.115 -2.977 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.737 -1.102 -5.021 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.126 -1.583 -4.067 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.714 0.687 -3.566 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.150 1.292 -4.072 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.212 0.031 -5.921 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.950 1.753 -5.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.591 1.387 -7.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.475 0.994 -6.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.304 -0.239 -7.075 1.00 0.00 H new ATOM 161 N ARG A 10 -5.116 -2.342 -4.430 1.00 0.00 N ATOM 162 CA ARG A 10 -4.555 -2.825 -5.671 1.00 0.00 C ATOM 163 C ARG A 10 -3.839 -4.158 -5.472 1.00 0.00 C ATOM 164 O ARG A 10 -3.942 -5.058 -6.304 1.00 0.00 O ATOM 165 CB ARG A 10 -3.578 -1.810 -6.265 1.00 0.00 C ATOM 166 CG ARG A 10 -3.125 -2.182 -7.663 1.00 0.00 C ATOM 167 CD ARG A 10 -2.141 -1.191 -8.234 1.00 0.00 C ATOM 168 NE ARG A 10 -1.776 -1.567 -9.597 1.00 0.00 N ATOM 169 CZ ARG A 10 -0.764 -1.073 -10.305 1.00 0.00 C ATOM 170 NH1 ARG A 10 0.036 -0.145 -9.794 1.00 0.00 N ATOM 171 NH2 ARG A 10 -0.551 -1.517 -11.533 1.00 0.00 N ATOM 0 H ARG A 10 -4.593 -1.579 -4.000 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.385 -2.969 -6.363 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.051 -0.828 -6.290 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.707 -1.727 -5.615 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.669 -3.172 -7.642 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.994 -2.245 -8.318 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.577 -0.192 -8.229 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.249 -1.153 -7.609 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.352 -2.277 -10.050 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.121 0.199 -8.847 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.808 0.224 -10.349 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.160 -2.232 -11.930 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.223 -1.144 -12.083 1.00 0.00 H new ATOM 185 N TYR A 11 -3.119 -4.280 -4.389 1.00 0.00 N ATOM 186 CA TYR A 11 -2.340 -5.467 -4.132 1.00 0.00 C ATOM 187 C TYR A 11 -2.904 -6.213 -2.930 1.00 0.00 C ATOM 188 O TYR A 11 -2.587 -5.878 -1.790 1.00 0.00 O ATOM 189 CB TYR A 11 -0.875 -5.109 -3.838 1.00 0.00 C ATOM 190 CG TYR A 11 -0.184 -4.222 -4.864 1.00 0.00 C ATOM 191 CD1 TYR A 11 0.601 -4.751 -5.881 1.00 0.00 C ATOM 192 CD2 TYR A 11 -0.302 -2.844 -4.787 1.00 0.00 C ATOM 193 CE1 TYR A 11 1.246 -3.921 -6.783 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.322 -2.020 -5.679 1.00 0.00 C ATOM 195 CZ TYR A 11 1.096 -2.555 -6.674 1.00 0.00 C ATOM 196 OH TYR A 11 1.736 -1.721 -7.547 1.00 0.00 O ATOM 0 H TYR A 11 -3.054 -3.566 -3.663 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.388 -6.095 -5.022 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.831 -4.611 -2.869 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.307 -6.035 -3.747 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.710 -5.822 -5.969 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.903 -2.410 -4.001 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.861 -4.341 -7.565 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.206 -0.949 -5.600 1.00 0.00 H new ATOM 0 HH TYR A 11 1.520 -0.790 -7.328 1.00 0.00 H new ATOM 206 N PRO A 12 -3.780 -7.197 -3.141 1.00 0.00 N ATOM 207 CA PRO A 12 -4.340 -7.988 -2.053 1.00 0.00 C ATOM 208 C PRO A 12 -3.399 -9.112 -1.614 1.00 0.00 C ATOM 209 O PRO A 12 -3.591 -9.725 -0.567 1.00 0.00 O ATOM 210 CB PRO A 12 -5.628 -8.579 -2.660 1.00 0.00 C ATOM 211 CG PRO A 12 -5.746 -7.971 -4.025 1.00 0.00 C ATOM 212 CD PRO A 12 -4.359 -7.590 -4.425 1.00 0.00 C ATOM 0 HA PRO A 12 -4.511 -7.387 -1.160 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.571 -9.666 -2.719 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.497 -8.338 -2.047 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.176 -8.680 -4.733 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.401 -7.100 -4.009 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.821 -8.422 -4.880 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.350 -6.772 -5.146 1.00 0.00 H new ATOM 220 N ASN A 13 -2.395 -9.387 -2.421 1.00 0.00 N ATOM 221 CA ASN A 13 -1.451 -10.459 -2.123 1.00 0.00 C ATOM 222 C ASN A 13 -0.088 -9.925 -1.770 1.00 0.00 C ATOM 223 O ASN A 13 0.682 -10.586 -1.070 1.00 0.00 O ATOM 224 CB ASN A 13 -1.322 -11.449 -3.286 1.00 0.00 C ATOM 225 CG ASN A 13 -2.579 -12.242 -3.540 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.442 -11.837 -4.322 1.00 0.00 O ATOM 227 ND2 ASN A 13 -2.697 -13.373 -2.893 1.00 0.00 N ATOM 0 H ASN A 13 -2.207 -8.887 -3.290 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.857 -10.985 -1.259 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.057 -10.902 -4.191 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.503 -12.137 -3.078 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.525 -13.953 -3.027 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.961 -13.674 -2.254 1.00 0.00 H new ATOM 234 N CYS A 14 0.229 -8.756 -2.247 1.00 0.00 N ATOM 235 CA CYS A 14 1.526 -8.188 -1.972 1.00 0.00 C ATOM 236 C CYS A 14 1.490 -7.358 -0.696 1.00 0.00 C ATOM 237 O CYS A 14 0.460 -6.768 -0.350 1.00 0.00 O ATOM 238 CB CYS A 14 2.022 -7.356 -3.142 1.00 0.00 C ATOM 239 SG CYS A 14 2.093 -8.237 -4.738 1.00 0.00 S ATOM 0 H CYS A 14 -0.383 -8.179 -2.823 1.00 0.00 H new ATOM 0 HA CYS A 14 2.227 -9.010 -1.827 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.373 -6.487 -3.252 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.018 -6.982 -2.906 1.00 0.00 H new ATOM 244 N GLU A 15 2.607 -7.312 -0.005 1.00 0.00 N ATOM 245 CA GLU A 15 2.706 -6.604 1.248 1.00 0.00 C ATOM 246 C GLU A 15 3.162 -5.182 0.992 1.00 0.00 C ATOM 247 O GLU A 15 4.295 -4.951 0.540 1.00 0.00 O ATOM 248 CB GLU A 15 3.696 -7.278 2.186 1.00 0.00 C ATOM 249 CG GLU A 15 3.467 -8.755 2.402 1.00 0.00 C ATOM 250 CD GLU A 15 4.409 -9.327 3.429 1.00 0.00 C ATOM 251 OE1 GLU A 15 3.926 -9.886 4.449 1.00 0.00 O ATOM 252 OE2 GLU A 15 5.649 -9.192 3.267 1.00 0.00 O ATOM 0 H GLU A 15 3.472 -7.766 -0.298 1.00 0.00 H new ATOM 0 HA GLU A 15 1.722 -6.609 1.717 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.702 -7.136 1.791 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.658 -6.775 3.152 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.438 -8.919 2.722 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.595 -9.284 1.458 1.00 0.00 H new ATOM 259 N VAL A 16 2.314 -4.251 1.266 1.00 0.00 N ATOM 260 CA VAL A 16 2.612 -2.868 1.033 1.00 0.00 C ATOM 261 C VAL A 16 2.991 -2.203 2.341 1.00 0.00 C ATOM 262 O VAL A 16 2.217 -2.201 3.289 1.00 0.00 O ATOM 263 CB VAL A 16 1.403 -2.110 0.418 1.00 0.00 C ATOM 264 CG1 VAL A 16 1.777 -0.669 0.093 1.00 0.00 C ATOM 265 CG2 VAL A 16 0.871 -2.819 -0.821 1.00 0.00 C ATOM 0 H VAL A 16 1.389 -4.422 1.660 1.00 0.00 H new ATOM 0 HA VAL A 16 3.439 -2.825 0.325 1.00 0.00 H new ATOM 0 HB VAL A 16 0.607 -2.101 1.163 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.916 -0.158 -0.336 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.085 -0.158 1.006 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.599 -0.659 -0.623 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.026 -2.261 -1.225 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.659 -2.879 -1.572 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.547 -3.825 -0.554 1.00 0.00 H new ATOM 275 N ARG A 17 4.171 -1.673 2.397 1.00 0.00 N ATOM 276 CA ARG A 17 4.588 -0.921 3.547 1.00 0.00 C ATOM 277 C ARG A 17 4.337 0.536 3.282 1.00 0.00 C ATOM 278 O ARG A 17 4.765 1.080 2.248 1.00 0.00 O ATOM 279 CB ARG A 17 6.047 -1.186 3.964 1.00 0.00 C ATOM 280 CG ARG A 17 6.234 -2.396 4.888 1.00 0.00 C ATOM 281 CD ARG A 17 5.893 -3.728 4.228 1.00 0.00 C ATOM 282 NE ARG A 17 5.888 -4.823 5.212 1.00 0.00 N ATOM 283 CZ ARG A 17 6.082 -6.130 4.956 1.00 0.00 C ATOM 284 NH1 ARG A 17 6.521 -6.539 3.764 1.00 0.00 N ATOM 285 NH2 ARG A 17 5.900 -7.014 5.922 1.00 0.00 N ATOM 0 H ARG A 17 4.870 -1.745 1.657 1.00 0.00 H new ATOM 0 HA ARG A 17 3.997 -1.252 4.401 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.647 -1.334 3.066 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.436 -0.299 4.464 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.268 -2.424 5.231 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.609 -2.268 5.772 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.916 -3.660 3.750 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.618 -3.944 3.443 1.00 0.00 H new ATOM 0 HE ARG A 17 5.721 -4.565 6.185 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.715 -5.857 3.030 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.663 -7.533 3.586 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.615 -6.703 6.851 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.044 -8.007 5.739 1.00 0.00 H new ATOM 299 N CYS A 18 3.622 1.143 4.173 1.00 0.00 N ATOM 300 CA CYS A 18 3.198 2.499 4.036 1.00 0.00 C ATOM 301 C CYS A 18 3.858 3.332 5.108 1.00 0.00 C ATOM 302 O CYS A 18 3.578 3.154 6.292 1.00 0.00 O ATOM 303 CB CYS A 18 1.679 2.580 4.216 1.00 0.00 C ATOM 304 SG CYS A 18 0.695 1.467 3.148 1.00 0.00 S ATOM 0 H CYS A 18 3.309 0.699 5.037 1.00 0.00 H new ATOM 0 HA CYS A 18 3.473 2.868 3.048 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.442 2.358 5.257 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.363 3.606 4.029 1.00 0.00 H new ATOM 309 N ASP A 19 4.735 4.206 4.722 1.00 0.00 N ATOM 310 CA ASP A 19 5.372 5.074 5.675 1.00 0.00 C ATOM 311 C ASP A 19 5.191 6.512 5.226 1.00 0.00 C ATOM 312 O ASP A 19 5.940 7.006 4.392 1.00 0.00 O ATOM 313 CB ASP A 19 6.856 4.735 5.830 1.00 0.00 C ATOM 314 CG ASP A 19 7.501 5.492 6.966 1.00 0.00 C ATOM 315 OD1 ASP A 19 8.177 6.525 6.720 1.00 0.00 O ATOM 316 OD2 ASP A 19 7.352 5.070 8.131 1.00 0.00 O ATOM 0 H ASP A 19 5.029 4.341 3.755 1.00 0.00 H new ATOM 0 HA ASP A 19 4.908 4.935 6.651 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.966 3.664 6.001 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.378 4.964 4.901 1.00 0.00 H new ATOM 335 N PRO A 21 4.154 9.417 3.026 1.00 0.00 N ATOM 336 CA PRO A 21 3.964 9.476 1.585 1.00 0.00 C ATOM 337 C PRO A 21 4.971 8.568 0.865 1.00 0.00 C ATOM 338 O PRO A 21 5.184 8.674 -0.348 1.00 0.00 O ATOM 339 CB PRO A 21 4.265 10.940 1.285 1.00 0.00 C ATOM 340 CG PRO A 21 5.326 11.317 2.275 1.00 0.00 C ATOM 341 CD PRO A 21 5.152 10.415 3.476 1.00 0.00 C ATOM 0 HA PRO A 21 2.977 9.147 1.259 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.614 11.071 0.261 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.376 11.560 1.401 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.319 11.195 1.842 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.231 12.364 2.562 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.092 9.941 3.760 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.799 10.970 4.345 1.00 0.00 H new ATOM 349 N ARG A 22 5.590 7.696 1.627 1.00 0.00 N ATOM 350 CA ARG A 22 6.585 6.778 1.121 1.00 0.00 C ATOM 351 C ARG A 22 5.989 5.376 1.150 1.00 0.00 C ATOM 352 O ARG A 22 5.520 4.922 2.192 1.00 0.00 O ATOM 353 CB ARG A 22 7.825 6.886 2.010 1.00 0.00 C ATOM 354 CG ARG A 22 8.994 6.012 1.645 1.00 0.00 C ATOM 355 CD ARG A 22 10.150 6.250 2.614 1.00 0.00 C ATOM 356 NE ARG A 22 10.641 7.640 2.569 1.00 0.00 N ATOM 357 CZ ARG A 22 11.568 8.173 3.382 1.00 0.00 C ATOM 358 NH1 ARG A 22 11.988 7.501 4.444 1.00 0.00 N ATOM 359 NH2 ARG A 22 12.018 9.402 3.157 1.00 0.00 N ATOM 0 H ARG A 22 5.415 7.603 2.628 1.00 0.00 H new ATOM 0 HA ARG A 22 6.875 7.009 0.096 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.160 7.923 2.003 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.532 6.653 3.034 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.697 4.964 1.672 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.314 6.226 0.625 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.826 6.014 3.628 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.968 5.570 2.375 1.00 0.00 H new ATOM 0 HE ARG A 22 10.241 8.251 1.857 1.00 0.00 H new ATOM 0 HH11 ARG A 22 11.607 6.576 4.646 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.692 7.908 5.060 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.660 9.940 2.368 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.722 9.808 3.773 1.00 0.00 H new ATOM 373 N TYR A 23 5.969 4.712 0.023 1.00 0.00 N ATOM 374 CA TYR A 23 5.316 3.416 -0.073 1.00 0.00 C ATOM 375 C TYR A 23 6.211 2.415 -0.782 1.00 0.00 C ATOM 376 O TYR A 23 6.963 2.784 -1.685 1.00 0.00 O ATOM 377 CB TYR A 23 3.994 3.553 -0.848 1.00 0.00 C ATOM 378 CG TYR A 23 3.027 4.576 -0.273 1.00 0.00 C ATOM 379 CD1 TYR A 23 2.248 4.275 0.827 1.00 0.00 C ATOM 380 CD2 TYR A 23 2.908 5.845 -0.832 1.00 0.00 C ATOM 381 CE1 TYR A 23 1.379 5.201 1.357 1.00 0.00 C ATOM 382 CE2 TYR A 23 2.038 6.777 -0.305 1.00 0.00 C ATOM 383 CZ TYR A 23 1.276 6.448 0.790 1.00 0.00 C ATOM 384 OH TYR A 23 0.405 7.368 1.324 1.00 0.00 O ATOM 0 H TYR A 23 6.394 5.040 -0.844 1.00 0.00 H new ATOM 0 HA TYR A 23 5.116 3.058 0.937 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.219 3.825 -1.879 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.501 2.581 -0.875 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.322 3.297 1.279 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.507 6.104 -1.693 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.778 4.948 2.218 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.956 7.758 -0.750 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.476 7.264 0.908 1.00 0.00 H new ATOM 394 N GLU A 24 6.163 1.171 -0.359 1.00 0.00 N ATOM 395 CA GLU A 24 6.916 0.106 -1.005 1.00 0.00 C ATOM 396 C GLU A 24 6.112 -1.196 -0.975 1.00 0.00 C ATOM 397 O GLU A 24 5.568 -1.581 0.067 1.00 0.00 O ATOM 398 CB GLU A 24 8.316 -0.064 -0.375 1.00 0.00 C ATOM 399 CG GLU A 24 8.318 -0.318 1.124 1.00 0.00 C ATOM 400 CD GLU A 24 9.707 -0.488 1.679 1.00 0.00 C ATOM 401 OE1 GLU A 24 10.319 0.507 2.108 1.00 0.00 O ATOM 402 OE2 GLU A 24 10.209 -1.610 1.704 1.00 0.00 O ATOM 0 H GLU A 24 5.605 0.865 0.438 1.00 0.00 H new ATOM 0 HA GLU A 24 7.079 0.380 -2.047 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.823 -0.893 -0.870 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.901 0.833 -0.577 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.827 0.513 1.631 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.733 -1.212 1.338 1.00 0.00 H new ATOM 409 N VAL A 25 6.021 -1.858 -2.097 1.00 0.00 N ATOM 410 CA VAL A 25 5.209 -3.048 -2.200 1.00 0.00 C ATOM 411 C VAL A 25 6.057 -4.295 -2.464 1.00 0.00 C ATOM 412 O VAL A 25 6.879 -4.342 -3.382 1.00 0.00 O ATOM 413 CB VAL A 25 4.068 -2.885 -3.247 1.00 0.00 C ATOM 414 CG1 VAL A 25 4.611 -2.494 -4.605 1.00 0.00 C ATOM 415 CG2 VAL A 25 3.241 -4.149 -3.356 1.00 0.00 C ATOM 0 H VAL A 25 6.500 -1.595 -2.958 1.00 0.00 H new ATOM 0 HA VAL A 25 4.729 -3.191 -1.232 1.00 0.00 H new ATOM 0 HB VAL A 25 3.423 -2.079 -2.896 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.786 -2.389 -5.310 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.143 -1.546 -4.525 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.295 -3.265 -4.959 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.452 -4.005 -4.094 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.880 -4.976 -3.664 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.795 -4.376 -2.388 1.00 0.00 H new ATOM 425 N HIS A 26 5.857 -5.281 -1.642 1.00 0.00 N ATOM 426 CA HIS A 26 6.599 -6.517 -1.689 1.00 0.00 C ATOM 427 C HIS A 26 5.744 -7.628 -2.233 1.00 0.00 C ATOM 428 O HIS A 26 4.740 -7.998 -1.615 1.00 0.00 O ATOM 429 CB HIS A 26 7.031 -6.915 -0.281 1.00 0.00 C ATOM 430 CG HIS A 26 7.987 -5.985 0.380 1.00 0.00 C ATOM 431 ND1 HIS A 26 7.626 -4.799 0.987 1.00 0.00 N ATOM 432 CD2 HIS A 26 9.316 -6.097 0.539 1.00 0.00 C ATOM 433 CE1 HIS A 26 8.737 -4.244 1.486 1.00 0.00 C ATOM 434 NE2 HIS A 26 9.789 -4.999 1.239 1.00 0.00 N ATOM 0 H HIS A 26 5.158 -5.253 -0.900 1.00 0.00 H new ATOM 0 HA HIS A 26 7.465 -6.362 -2.332 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.142 -6.999 0.344 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.485 -7.905 -0.325 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.921 -6.915 0.178 1.00 0.00 H new ATOM 0 HE1 HIS A 26 8.767 -3.305 2.019 1.00 0.00 H new ATOM 0 HE2 HIS A 26 10.755 -4.813 1.508 1.00 0.00 H new ATOM 442 N CYS A 27 6.108 -8.153 -3.351 1.00 0.00 N ATOM 443 CA CYS A 27 5.430 -9.295 -3.886 1.00 0.00 C ATOM 444 C CYS A 27 6.394 -10.466 -3.824 1.00 0.00 C ATOM 445 O CYS A 27 6.900 -10.901 -4.871 1.00 0.00 O ATOM 446 CB CYS A 27 4.974 -9.045 -5.328 1.00 0.00 C ATOM 447 SG CYS A 27 3.848 -7.617 -5.545 1.00 0.00 S ATOM 448 OXT CYS A 27 6.731 -10.900 -2.693 1.00 0.00 O ATOM 0 H CYS A 27 6.880 -7.809 -3.922 1.00 0.00 H new ATOM 0 HA CYS A 27 4.533 -9.504 -3.304 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.855 -8.892 -5.951 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.475 -9.941 -5.696 1.00 0.00 H new