USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 196 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 12 SER OG : rot -150:sc= 0.218 USER MOD Set 1.2: A 17 ASN : amide:sc= 0.107 X(o=0.32,f=0.037) USER MOD Set 2.1: A 5 CYS SG : rot 147:sc= 0.548 USER MOD Set 2.2: A 8 CYS SG : rot -42:sc= 0.891 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -1.12 K(o=-2.2,f=-4!) USER MOD Set 2.4: A 25 LYS NZ :NH3+ -166:sc= -0.19 (180deg=-0.562) USER MOD Set 2.5: A 26 HIS : no HD1:sc= -2.29 K(o=-2.2,f=-4.7!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -4.59! K(o=-4.6!,f=0.017) USER MOD Single : A 6 GLN : amide:sc= -0.987 K(o=-0.99,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 53:sc= 0.586 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.384) USER MOD Single : A 20 THR OG1 : rot -2:sc= 0.135 USER MOD Single : A 23 LYS NZ :NH3+ 154:sc= -0.105 (180deg=-0.651) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.1 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.797 5.821 -0.998 1.00 0.00 N ATOM 40 CA TYR A 3 -6.747 5.029 -1.711 1.00 0.00 C ATOM 41 C TYR A 3 -6.670 3.680 -0.995 1.00 0.00 C ATOM 42 O TYR A 3 -6.743 3.658 0.216 1.00 0.00 O ATOM 43 CB TYR A 3 -5.403 5.769 -1.608 1.00 0.00 C ATOM 44 CG TYR A 3 -5.494 7.128 -2.315 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.260 8.160 -1.812 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.803 7.331 -3.489 1.00 0.00 C ATOM 47 CE1 TYR A 3 -6.335 9.366 -2.472 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.878 8.537 -4.146 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.644 9.565 -3.644 1.00 0.00 C ATOM 50 OH TYR A 3 -5.726 10.779 -4.296 1.00 0.00 O ATOM 0 HA TYR A 3 -6.979 4.895 -2.767 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.137 5.912 -0.561 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.613 5.168 -2.058 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.806 8.020 -0.891 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.197 6.536 -3.897 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.941 10.162 -2.066 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.330 8.679 -5.066 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.177 10.752 -5.107 1.00 0.00 H new ATOM 60 N GLN A 4 -6.522 2.605 -1.729 1.00 0.00 N ATOM 61 CA GLN A 4 -6.446 1.251 -1.084 1.00 0.00 C ATOM 62 C GLN A 4 -5.177 0.496 -1.511 1.00 0.00 C ATOM 63 O GLN A 4 -4.407 0.979 -2.319 1.00 0.00 O ATOM 64 CB GLN A 4 -7.755 0.509 -1.482 1.00 0.00 C ATOM 65 CG GLN A 4 -7.955 -0.779 -0.639 1.00 0.00 C ATOM 66 CD GLN A 4 -9.412 -0.858 -0.166 1.00 0.00 C ATOM 67 OE1 GLN A 4 -10.344 -0.886 -0.943 1.00 0.00 O ATOM 68 NE2 GLN A 4 -9.639 -0.896 1.119 1.00 0.00 N ATOM 0 H GLN A 4 -6.450 2.603 -2.746 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.372 1.326 0.001 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.608 1.173 -1.343 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.721 0.251 -2.541 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.706 -1.658 -1.233 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.283 -0.773 0.219 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.859 -0.873 1.776 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.597 -0.949 1.466 1.00 0.00 H new ATOM 77 N CYS A 5 -5.000 -0.675 -0.946 1.00 0.00 N ATOM 78 CA CYS A 5 -3.814 -1.533 -1.255 1.00 0.00 C ATOM 79 C CYS A 5 -4.260 -2.716 -2.133 1.00 0.00 C ATOM 80 O CYS A 5 -5.435 -3.028 -2.196 1.00 0.00 O ATOM 81 CB CYS A 5 -3.231 -2.018 0.086 1.00 0.00 C ATOM 82 SG CYS A 5 -1.743 -3.044 0.027 1.00 0.00 S ATOM 0 H CYS A 5 -5.645 -1.080 -0.267 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.051 -0.981 -1.804 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.011 -1.141 0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.007 -2.580 0.606 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.005 -2.799 1.069 1.00 0.00 H new ATOM 87 N GLN A 6 -3.299 -3.332 -2.780 1.00 0.00 N ATOM 88 CA GLN A 6 -3.583 -4.500 -3.679 1.00 0.00 C ATOM 89 C GLN A 6 -2.837 -5.737 -3.141 1.00 0.00 C ATOM 90 O GLN A 6 -2.454 -6.617 -3.888 1.00 0.00 O ATOM 91 CB GLN A 6 -3.095 -4.100 -5.096 1.00 0.00 C ATOM 92 CG GLN A 6 -3.580 -5.083 -6.192 1.00 0.00 C ATOM 93 CD GLN A 6 -3.028 -4.675 -7.575 1.00 0.00 C ATOM 94 OE1 GLN A 6 -3.440 -5.196 -8.590 1.00 0.00 O ATOM 95 NE2 GLN A 6 -2.101 -3.760 -7.667 1.00 0.00 N ATOM 0 H GLN A 6 -2.314 -3.072 -2.723 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.643 -4.751 -3.716 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.451 -3.097 -5.329 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.006 -4.061 -5.104 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.255 -6.095 -5.949 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.670 -5.096 -6.219 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.742 -3.311 -6.824 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.736 -3.494 -8.581 1.00 0.00 H new ATOM 104 N TYR A 7 -2.654 -5.767 -1.844 1.00 0.00 N ATOM 105 CA TYR A 7 -1.943 -6.910 -1.190 1.00 0.00 C ATOM 106 C TYR A 7 -2.656 -7.339 0.093 1.00 0.00 C ATOM 107 O TYR A 7 -2.919 -8.511 0.283 1.00 0.00 O ATOM 108 CB TYR A 7 -0.499 -6.458 -0.912 1.00 0.00 C ATOM 109 CG TYR A 7 0.136 -6.034 -2.249 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.422 -6.975 -3.222 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.418 -4.704 -2.502 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.975 -6.592 -4.426 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.970 -4.323 -3.705 1.00 0.00 C ATOM 114 CZ TYR A 7 1.253 -5.264 -4.673 1.00 0.00 C ATOM 115 OH TYR A 7 1.805 -4.884 -5.878 1.00 0.00 O ATOM 0 H TYR A 7 -2.971 -5.040 -1.203 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.940 -7.782 -1.844 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.489 -5.628 -0.206 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.073 -7.268 -0.459 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.211 -8.018 -3.037 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.204 -3.958 -1.751 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.191 -7.336 -5.179 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.183 -3.281 -3.892 1.00 0.00 H new ATOM 0 HH TYR A 7 1.935 -3.913 -5.886 1.00 0.00 H new ATOM 125 N CYS A 8 -2.945 -6.375 0.934 1.00 0.00 N ATOM 126 CA CYS A 8 -3.645 -6.660 2.229 1.00 0.00 C ATOM 127 C CYS A 8 -5.039 -6.014 2.255 1.00 0.00 C ATOM 128 O CYS A 8 -5.985 -6.697 2.591 1.00 0.00 O ATOM 129 CB CYS A 8 -2.770 -6.125 3.389 1.00 0.00 C ATOM 130 SG CYS A 8 -2.429 -4.350 3.504 1.00 0.00 S ATOM 0 H CYS A 8 -2.724 -5.392 0.777 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.785 -7.735 2.339 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.245 -6.427 4.322 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.810 -6.639 3.338 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.167 -3.881 2.320 1.00 0.00 H new ATOM 135 N GLU A 9 -5.086 -4.745 1.898 1.00 0.00 N ATOM 136 CA GLU A 9 -6.316 -3.859 1.831 1.00 0.00 C ATOM 137 C GLU A 9 -6.144 -2.524 2.561 1.00 0.00 C ATOM 138 O GLU A 9 -7.052 -1.712 2.542 1.00 0.00 O ATOM 139 CB GLU A 9 -7.605 -4.531 2.449 1.00 0.00 C ATOM 140 CG GLU A 9 -8.310 -5.375 1.362 1.00 0.00 C ATOM 141 CD GLU A 9 -8.917 -4.428 0.303 1.00 0.00 C ATOM 142 OE1 GLU A 9 -9.793 -3.678 0.704 1.00 0.00 O ATOM 143 OE2 GLU A 9 -8.473 -4.499 -0.832 1.00 0.00 O ATOM 0 H GLU A 9 -4.241 -4.242 1.625 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.441 -3.698 0.760 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.331 -5.162 3.295 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.282 -3.766 2.828 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.599 -6.056 0.894 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.092 -5.989 1.810 1.00 0.00 H new ATOM 150 N LEU A 10 -5.002 -2.337 3.183 1.00 0.00 N ATOM 151 CA LEU A 10 -4.724 -1.062 3.928 1.00 0.00 C ATOM 152 C LEU A 10 -5.161 0.127 3.075 1.00 0.00 C ATOM 153 O LEU A 10 -4.881 0.161 1.891 1.00 0.00 O ATOM 154 CB LEU A 10 -3.205 -0.963 4.241 1.00 0.00 C ATOM 155 CG LEU A 10 -2.892 0.349 5.046 1.00 0.00 C ATOM 156 CD1 LEU A 10 -1.640 0.113 5.914 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.548 1.526 4.081 1.00 0.00 C ATOM 0 H LEU A 10 -4.243 -3.018 3.207 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.280 -1.055 4.865 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.889 -1.833 4.816 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.635 -0.971 3.312 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.769 0.595 5.644 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.413 1.018 6.478 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.826 -0.709 6.606 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.795 -0.137 5.273 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.335 2.423 4.663 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.674 1.264 3.485 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.394 1.714 3.420 1.00 0.00 H new ATOM 169 N ARG A 11 -5.829 1.059 3.703 1.00 0.00 N ATOM 170 CA ARG A 11 -6.303 2.261 2.967 1.00 0.00 C ATOM 171 C ARG A 11 -5.809 3.572 3.592 1.00 0.00 C ATOM 172 O ARG A 11 -5.684 3.707 4.793 1.00 0.00 O ATOM 173 CB ARG A 11 -7.851 2.159 2.920 1.00 0.00 C ATOM 174 CG ARG A 11 -8.497 1.981 4.321 1.00 0.00 C ATOM 175 CD ARG A 11 -9.938 1.455 4.105 1.00 0.00 C ATOM 176 NE ARG A 11 -9.858 -0.010 3.767 1.00 0.00 N ATOM 177 CZ ARG A 11 -10.747 -0.874 4.200 1.00 0.00 C ATOM 178 NH1 ARG A 11 -11.389 -0.666 5.318 1.00 0.00 N ATOM 179 NH2 ARG A 11 -10.976 -1.948 3.491 1.00 0.00 N ATOM 0 H ARG A 11 -6.065 1.037 4.695 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.891 2.284 1.958 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.254 3.058 2.453 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.134 1.318 2.287 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.919 1.280 4.924 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.511 2.928 4.860 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.536 1.606 5.004 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.427 2.005 3.301 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.090 -0.342 3.184 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.202 0.175 5.865 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.077 -1.344 5.645 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.468 -2.102 2.620 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.662 -2.632 3.809 1.00 0.00 H new ATOM 193 N SER A 12 -5.548 4.491 2.696 1.00 0.00 N ATOM 194 CA SER A 12 -5.048 5.865 3.019 1.00 0.00 C ATOM 195 C SER A 12 -5.981 6.882 2.335 1.00 0.00 C ATOM 196 O SER A 12 -6.961 6.507 1.722 1.00 0.00 O ATOM 197 CB SER A 12 -3.594 5.997 2.481 1.00 0.00 C ATOM 198 OG SER A 12 -3.099 7.254 2.934 1.00 0.00 O ATOM 0 H SER A 12 -5.669 4.333 1.696 1.00 0.00 H new ATOM 0 HA SER A 12 -5.043 6.049 4.093 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.971 5.181 2.848 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.579 5.945 1.392 1.00 0.00 H new ATOM 0 HG SER A 12 -2.447 7.601 2.289 1.00 0.00 H new ATOM 204 N ALA A 13 -5.631 8.135 2.454 1.00 0.00 N ATOM 205 CA ALA A 13 -6.426 9.255 1.854 1.00 0.00 C ATOM 206 C ALA A 13 -5.629 9.985 0.774 1.00 0.00 C ATOM 207 O ALA A 13 -6.166 10.817 0.069 1.00 0.00 O ATOM 208 CB ALA A 13 -6.800 10.240 2.963 1.00 0.00 C ATOM 0 H ALA A 13 -4.799 8.441 2.959 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.321 8.840 1.390 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.379 11.061 2.540 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.395 9.728 3.719 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.893 10.634 3.421 1.00 0.00 H new ATOM 214 N ASP A 14 -4.369 9.649 0.693 1.00 0.00 N ATOM 215 CA ASP A 14 -3.445 10.270 -0.308 1.00 0.00 C ATOM 216 C ASP A 14 -2.556 9.218 -0.994 1.00 0.00 C ATOM 217 O ASP A 14 -2.679 8.033 -0.745 1.00 0.00 O ATOM 218 CB ASP A 14 -2.582 11.302 0.436 1.00 0.00 C ATOM 219 CG ASP A 14 -2.029 10.614 1.695 1.00 0.00 C ATOM 220 OD1 ASP A 14 -2.737 10.628 2.692 1.00 0.00 O ATOM 221 OD2 ASP A 14 -0.934 10.098 1.583 1.00 0.00 O ATOM 0 H ASP A 14 -3.928 8.952 1.294 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.027 10.747 -1.097 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.768 11.652 -0.199 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.175 12.176 0.705 1.00 0.00 H new ATOM 226 N SER A 15 -1.683 9.715 -1.837 1.00 0.00 N ATOM 227 CA SER A 15 -0.730 8.847 -2.594 1.00 0.00 C ATOM 228 C SER A 15 0.710 9.143 -2.116 1.00 0.00 C ATOM 229 O SER A 15 1.645 9.172 -2.894 1.00 0.00 O ATOM 230 CB SER A 15 -0.832 9.145 -4.098 1.00 0.00 C ATOM 231 OG SER A 15 -2.095 8.626 -4.465 1.00 0.00 O ATOM 0 H SER A 15 -1.590 10.711 -2.036 1.00 0.00 H new ATOM 0 HA SER A 15 -0.977 7.800 -2.417 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.767 10.214 -4.298 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.027 8.666 -4.655 1.00 0.00 H new ATOM 0 HG SER A 15 -2.784 8.993 -3.873 1.00 0.00 H new ATOM 237 N SER A 16 0.838 9.351 -0.831 1.00 0.00 N ATOM 238 CA SER A 16 2.165 9.648 -0.206 1.00 0.00 C ATOM 239 C SER A 16 2.413 8.489 0.764 1.00 0.00 C ATOM 240 O SER A 16 3.412 7.800 0.722 1.00 0.00 O ATOM 241 CB SER A 16 2.073 11.010 0.532 1.00 0.00 C ATOM 242 OG SER A 16 3.377 11.241 1.046 1.00 0.00 O ATOM 0 H SER A 16 0.060 9.327 -0.172 1.00 0.00 H new ATOM 0 HA SER A 16 2.980 9.729 -0.925 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.770 11.807 -0.147 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.334 10.976 1.333 1.00 0.00 H new ATOM 0 HG SER A 16 3.392 12.094 1.528 1.00 0.00 H new ATOM 248 N ASN A 17 1.445 8.310 1.619 1.00 0.00 N ATOM 249 CA ASN A 17 1.485 7.236 2.652 1.00 0.00 C ATOM 250 C ASN A 17 1.200 5.882 1.990 1.00 0.00 C ATOM 251 O ASN A 17 1.853 4.901 2.281 1.00 0.00 O ATOM 252 CB ASN A 17 0.425 7.576 3.713 1.00 0.00 C ATOM 253 CG ASN A 17 0.216 6.403 4.676 1.00 0.00 C ATOM 254 OD1 ASN A 17 1.121 5.946 5.343 1.00 0.00 O ATOM 255 ND2 ASN A 17 -0.982 5.894 4.765 1.00 0.00 N ATOM 0 H ASN A 17 0.601 8.882 1.645 1.00 0.00 H new ATOM 0 HA ASN A 17 2.465 7.172 3.124 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.735 8.459 4.272 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.518 7.822 3.224 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.158 5.112 5.395 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.742 6.278 4.204 1.00 0.00 H new ATOM 262 N LEU A 18 0.231 5.861 1.116 1.00 0.00 N ATOM 263 CA LEU A 18 -0.126 4.593 0.415 1.00 0.00 C ATOM 264 C LEU A 18 1.090 4.051 -0.351 1.00 0.00 C ATOM 265 O LEU A 18 1.448 2.905 -0.159 1.00 0.00 O ATOM 266 CB LEU A 18 -1.337 4.937 -0.506 1.00 0.00 C ATOM 267 CG LEU A 18 -2.089 3.696 -1.095 1.00 0.00 C ATOM 268 CD1 LEU A 18 -1.279 3.004 -2.205 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.464 2.670 0.001 1.00 0.00 C ATOM 0 H LEU A 18 -0.332 6.671 0.856 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.409 3.796 1.103 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.047 5.539 0.061 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.983 5.555 -1.331 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.010 4.082 -1.532 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.838 2.149 -2.585 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.098 3.709 -3.017 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.326 2.663 -1.801 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.984 1.826 -0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.558 2.316 0.493 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.115 3.144 0.736 1.00 0.00 H new ATOM 281 N LYS A 19 1.694 4.866 -1.186 1.00 0.00 N ATOM 282 CA LYS A 19 2.890 4.400 -1.963 1.00 0.00 C ATOM 283 C LYS A 19 3.907 3.755 -1.006 1.00 0.00 C ATOM 284 O LYS A 19 4.232 2.591 -1.153 1.00 0.00 O ATOM 285 CB LYS A 19 3.516 5.621 -2.699 1.00 0.00 C ATOM 286 CG LYS A 19 4.661 5.196 -3.680 1.00 0.00 C ATOM 287 CD LYS A 19 5.987 4.837 -2.946 1.00 0.00 C ATOM 288 CE LYS A 19 7.057 4.438 -3.976 1.00 0.00 C ATOM 289 NZ LYS A 19 8.326 4.086 -3.274 1.00 0.00 N ATOM 0 H LYS A 19 1.412 5.830 -1.363 1.00 0.00 H new ATOM 0 HA LYS A 19 2.596 3.653 -2.701 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.739 6.145 -3.255 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.911 6.323 -1.964 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.331 4.337 -4.265 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.849 6.007 -4.384 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.332 5.689 -2.360 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.817 4.018 -2.247 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.709 3.590 -4.566 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.231 5.260 -4.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.130 4.518 -3.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.292 4.441 -2.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.441 3.052 -3.262 1.00 0.00 H new ATOM 303 N THR A 20 4.377 4.530 -0.057 1.00 0.00 N ATOM 304 CA THR A 20 5.372 4.003 0.927 1.00 0.00 C ATOM 305 C THR A 20 4.902 2.704 1.597 1.00 0.00 C ATOM 306 O THR A 20 5.707 1.807 1.759 1.00 0.00 O ATOM 307 CB THR A 20 5.648 5.098 1.984 1.00 0.00 C ATOM 308 OG1 THR A 20 4.374 5.550 2.407 1.00 0.00 O ATOM 309 CG2 THR A 20 6.345 6.321 1.346 1.00 0.00 C ATOM 0 H THR A 20 4.113 5.506 0.077 1.00 0.00 H new ATOM 0 HA THR A 20 6.289 3.755 0.393 1.00 0.00 H new ATOM 0 HB THR A 20 6.274 4.696 2.781 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.676 5.079 1.905 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.527 7.076 2.111 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.294 6.011 0.908 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.706 6.739 0.569 1.00 0.00 H new ATOM 317 N HIS A 21 3.641 2.626 1.977 1.00 0.00 N ATOM 318 CA HIS A 21 3.141 1.373 2.624 1.00 0.00 C ATOM 319 C HIS A 21 3.540 0.139 1.784 1.00 0.00 C ATOM 320 O HIS A 21 4.279 -0.696 2.264 1.00 0.00 O ATOM 321 CB HIS A 21 1.594 1.451 2.765 1.00 0.00 C ATOM 322 CG HIS A 21 1.061 0.041 3.040 1.00 0.00 C ATOM 323 ND1 HIS A 21 1.284 -0.652 4.109 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.285 -0.786 2.245 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.707 -1.807 4.004 1.00 0.00 C ATOM 326 NE2 HIS A 21 0.079 -1.928 2.861 1.00 0.00 N ATOM 0 H HIS A 21 2.949 3.368 1.867 1.00 0.00 H new ATOM 0 HA HIS A 21 3.590 1.274 3.612 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.321 2.125 3.577 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.150 1.853 1.854 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.830 -0.338 4.911 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.094 -0.531 1.266 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.740 -2.574 4.764 1.00 0.00 H new ATOM 334 N ILE A 22 3.047 0.065 0.567 1.00 0.00 N ATOM 335 CA ILE A 22 3.380 -1.101 -0.321 1.00 0.00 C ATOM 336 C ILE A 22 4.890 -1.332 -0.356 1.00 0.00 C ATOM 337 O ILE A 22 5.353 -2.389 0.009 1.00 0.00 O ATOM 338 CB ILE A 22 2.867 -0.861 -1.794 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.320 -0.970 -1.891 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.465 -1.920 -2.769 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.632 0.267 -1.333 1.00 0.00 C ATOM 0 H ILE A 22 2.429 0.761 0.150 1.00 0.00 H new ATOM 0 HA ILE A 22 2.881 -1.978 0.092 1.00 0.00 H new ATOM 0 HB ILE A 22 3.187 0.144 -2.068 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.030 -1.109 -2.932 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.982 -1.851 -1.346 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.097 -1.734 -3.778 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.553 -1.849 -2.761 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.164 -2.918 -2.451 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.449 0.152 -1.419 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.902 0.391 -0.284 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.949 1.145 -1.896 1.00 0.00 H new ATOM 353 N LYS A 23 5.606 -0.332 -0.793 1.00 0.00 N ATOM 354 CA LYS A 23 7.098 -0.404 -0.887 1.00 0.00 C ATOM 355 C LYS A 23 7.750 -1.200 0.269 1.00 0.00 C ATOM 356 O LYS A 23 8.519 -2.115 0.049 1.00 0.00 O ATOM 357 CB LYS A 23 7.569 1.078 -0.955 1.00 0.00 C ATOM 358 CG LYS A 23 9.100 1.278 -1.040 1.00 0.00 C ATOM 359 CD LYS A 23 9.778 1.127 0.343 1.00 0.00 C ATOM 360 CE LYS A 23 11.229 1.643 0.263 1.00 0.00 C ATOM 361 NZ LYS A 23 11.235 3.118 0.028 1.00 0.00 N ATOM 0 H LYS A 23 5.210 0.557 -1.098 1.00 0.00 H new ATOM 0 HA LYS A 23 7.412 -0.963 -1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.108 1.550 -1.823 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.199 1.601 -0.074 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.523 0.551 -1.733 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.315 2.267 -1.444 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.223 1.687 1.095 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.769 0.082 0.652 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.757 1.412 1.188 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.760 1.136 -0.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.117 3.525 0.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.169 3.307 -0.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.423 3.550 0.513 1.00 0.00 H new ATOM 375 N THR A 24 7.400 -0.838 1.475 1.00 0.00 N ATOM 376 CA THR A 24 7.968 -1.517 2.689 1.00 0.00 C ATOM 377 C THR A 24 7.310 -2.806 3.209 1.00 0.00 C ATOM 378 O THR A 24 8.003 -3.741 3.566 1.00 0.00 O ATOM 379 CB THR A 24 7.978 -0.474 3.819 1.00 0.00 C ATOM 380 OG1 THR A 24 8.610 0.663 3.251 1.00 0.00 O ATOM 381 CG2 THR A 24 8.918 -0.896 4.962 1.00 0.00 C ATOM 0 H THR A 24 6.736 -0.091 1.678 1.00 0.00 H new ATOM 0 HA THR A 24 8.946 -1.874 2.365 1.00 0.00 H new ATOM 0 HB THR A 24 6.966 -0.328 4.197 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.653 1.380 3.917 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.902 -0.138 5.745 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.586 -1.849 5.373 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.933 -1.001 4.579 1.00 0.00 H new ATOM 389 N LYS A 25 6.009 -2.811 3.230 1.00 0.00 N ATOM 390 CA LYS A 25 5.219 -3.987 3.722 1.00 0.00 C ATOM 391 C LYS A 25 4.935 -5.023 2.616 1.00 0.00 C ATOM 392 O LYS A 25 4.442 -6.096 2.903 1.00 0.00 O ATOM 393 CB LYS A 25 3.872 -3.477 4.301 1.00 0.00 C ATOM 394 CG LYS A 25 4.048 -2.728 5.656 1.00 0.00 C ATOM 395 CD LYS A 25 4.952 -1.478 5.522 1.00 0.00 C ATOM 396 CE LYS A 25 4.913 -0.652 6.823 1.00 0.00 C ATOM 397 NZ LYS A 25 3.544 -0.110 7.052 1.00 0.00 N ATOM 0 H LYS A 25 5.437 -2.027 2.918 1.00 0.00 H new ATOM 0 HA LYS A 25 5.815 -4.487 4.485 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.400 -2.810 3.580 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.198 -4.322 4.442 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.070 -2.428 6.033 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.478 -3.408 6.391 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.976 -1.782 5.306 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.618 -0.866 4.684 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.210 -1.275 7.666 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.630 0.167 6.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.580 0.627 7.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.180 0.299 6.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.914 -0.877 7.363 1.00 0.00 H new ATOM 411 N HIS A 26 5.252 -4.686 1.392 1.00 0.00 N ATOM 412 CA HIS A 26 5.032 -5.578 0.226 1.00 0.00 C ATOM 413 C HIS A 26 6.168 -5.162 -0.732 1.00 0.00 C ATOM 414 O HIS A 26 5.908 -4.550 -1.750 1.00 0.00 O ATOM 415 CB HIS A 26 3.651 -5.293 -0.423 1.00 0.00 C ATOM 416 CG HIS A 26 2.477 -5.348 0.566 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.155 -6.326 1.351 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.518 -4.384 0.812 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.092 -6.014 2.029 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.669 -4.814 1.719 1.00 0.00 N ATOM 0 H HIS A 26 5.672 -3.789 1.150 1.00 0.00 H new ATOM 0 HA HIS A 26 5.037 -6.638 0.481 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.675 -4.308 -0.889 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.478 -6.018 -1.219 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.473 -3.419 0.330 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.619 -6.660 2.754 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.140 -4.322 2.098 1.00 0.00 H new ATOM 428 N SER A 27 7.416 -5.451 -0.475 1.00 0.00 N ATOM 429 CA SER A 27 7.939 -6.199 0.716 1.00 0.00 C ATOM 430 C SER A 27 9.459 -5.972 0.848 1.00 0.00 C ATOM 431 O SER A 27 10.187 -6.912 1.096 1.00 0.00 O ATOM 432 CB SER A 27 7.643 -7.722 0.549 1.00 0.00 C ATOM 433 OG SER A 27 8.212 -8.078 -0.704 1.00 0.00 O ATOM 0 H SER A 27 8.165 -5.169 -1.107 1.00 0.00 H new ATOM 0 HA SER A 27 7.445 -5.834 1.617 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.085 -8.300 1.360 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.571 -7.919 0.565 1.00 0.00 H new ATOM 0 HG SER A 27 8.062 -9.032 -0.872 1.00 0.00 H new