USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 189 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 5 CYS SG : rot 156:sc= 0.1 USER MOD Set 1.2: A 8 CYS SG : rot -40:sc= -0.124 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -4.08! C(o=-6!,f=-7.4!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -1.89 K(o=-6,f=-7.5!) USER MOD Set 2.1: A 16 SER OG : rot -69:sc= 0.849 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.96 K(o=-0.11,f=-3.5!) USER MOD Set 3.1: A 10 TYR OH : rot 150:sc= 0.426 USER MOD Set 3.2: A 12 SER OG : rot -68:sc= 0.0276 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.753 F(o=-3.9!,f=-0.75) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.111 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 96:sc= 0.596 USER MOD Single : A 23 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.17) USER MOD Single : A 24 THR OG1 : rot 73:sc= 1 USER MOD Single : A 25 LYS NZ :NH3+ 162:sc= -0.0199 (180deg=-0.355) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -4.657 -2.467 8.279 1.00 0.00 N ATOM 40 CA TYR A 3 -3.265 -1.980 8.060 1.00 0.00 C ATOM 41 C TYR A 3 -3.310 -0.614 7.389 1.00 0.00 C ATOM 42 O TYR A 3 -4.296 -0.257 6.770 1.00 0.00 O ATOM 43 CB TYR A 3 -2.532 -2.957 7.156 1.00 0.00 C ATOM 44 CG TYR A 3 -2.793 -4.381 7.629 1.00 0.00 C ATOM 45 CD1 TYR A 3 -2.323 -4.836 8.844 1.00 0.00 C ATOM 46 CD2 TYR A 3 -3.525 -5.227 6.826 1.00 0.00 C ATOM 47 CE1 TYR A 3 -2.585 -6.125 9.251 1.00 0.00 C ATOM 48 CE2 TYR A 3 -3.785 -6.509 7.229 1.00 0.00 C ATOM 49 CZ TYR A 3 -3.321 -6.972 8.447 1.00 0.00 C ATOM 50 OH TYR A 3 -3.590 -8.259 8.863 1.00 0.00 O ATOM 0 HA TYR A 3 -2.748 -1.902 9.016 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.867 -2.837 6.126 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.462 -2.748 7.169 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.747 -4.178 9.478 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.896 -4.877 5.874 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -2.213 -6.475 10.203 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.358 -7.165 6.590 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.120 -8.720 8.179 1.00 0.00 H new ATOM 60 N GLN A 4 -2.225 0.098 7.530 1.00 0.00 N ATOM 61 CA GLN A 4 -2.118 1.454 6.923 1.00 0.00 C ATOM 62 C GLN A 4 -0.906 1.535 6.015 1.00 0.00 C ATOM 63 O GLN A 4 0.042 0.787 6.151 1.00 0.00 O ATOM 64 CB GLN A 4 -1.985 2.525 8.044 1.00 0.00 C ATOM 65 CG GLN A 4 -3.300 2.645 8.841 1.00 0.00 C ATOM 66 CD GLN A 4 -4.461 3.080 7.919 1.00 0.00 C ATOM 67 OE1 GLN A 4 -4.205 3.592 6.742 1.00 0.00 O flip ATOM 68 NE2 GLN A 4 -5.618 2.961 8.268 1.00 0.00 N flip ATOM 0 H GLN A 4 -1.399 -0.206 8.046 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.018 1.641 6.337 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -1.170 2.256 8.716 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.731 3.489 7.604 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.538 1.688 9.306 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.178 3.369 9.646 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.837 2.564 9.182 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.371 3.258 7.647 1.00 0.00 H new ATOM 77 N CYS A 5 -1.003 2.471 5.111 1.00 0.00 N ATOM 78 CA CYS A 5 0.092 2.710 4.135 1.00 0.00 C ATOM 79 C CYS A 5 0.941 3.825 4.742 1.00 0.00 C ATOM 80 O CYS A 5 0.436 4.677 5.451 1.00 0.00 O ATOM 81 CB CYS A 5 -0.528 3.137 2.805 1.00 0.00 C ATOM 82 SG CYS A 5 0.573 3.964 1.630 1.00 0.00 S ATOM 0 H CYS A 5 -1.808 3.089 5.008 1.00 0.00 H new ATOM 0 HA CYS A 5 0.702 1.827 3.944 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.941 2.252 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.364 3.804 3.017 1.00 0.00 H new ATOM 0 HG CYS A 5 0.118 3.805 0.423 1.00 0.00 H new ATOM 87 N GLN A 6 2.210 3.771 4.437 1.00 0.00 N ATOM 88 CA GLN A 6 3.168 4.788 4.963 1.00 0.00 C ATOM 89 C GLN A 6 3.873 5.557 3.841 1.00 0.00 C ATOM 90 O GLN A 6 5.072 5.753 3.828 1.00 0.00 O ATOM 91 CB GLN A 6 4.133 3.993 5.882 1.00 0.00 C ATOM 92 CG GLN A 6 4.852 2.854 5.113 1.00 0.00 C ATOM 93 CD GLN A 6 5.346 1.802 6.115 1.00 0.00 C ATOM 94 OE1 GLN A 6 4.567 1.047 6.661 1.00 0.00 O ATOM 95 NE2 GLN A 6 6.617 1.711 6.397 1.00 0.00 N ATOM 0 H GLN A 6 2.629 3.058 3.839 1.00 0.00 H new ATOM 0 HA GLN A 6 2.666 5.576 5.524 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.875 4.671 6.304 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.574 3.571 6.718 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.171 2.398 4.395 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.692 3.256 4.546 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.285 2.337 5.948 1.00 0.00 H new ATOM 0 HE22 GLN A 6 6.942 1.014 7.067 1.00 0.00 H new ATOM 104 N TYR A 7 3.042 5.964 2.920 1.00 0.00 N ATOM 105 CA TYR A 7 3.476 6.747 1.723 1.00 0.00 C ATOM 106 C TYR A 7 2.461 7.870 1.522 1.00 0.00 C ATOM 107 O TYR A 7 2.781 9.041 1.571 1.00 0.00 O ATOM 108 CB TYR A 7 3.475 5.871 0.480 1.00 0.00 C ATOM 109 CG TYR A 7 4.594 4.836 0.518 1.00 0.00 C ATOM 110 CD1 TYR A 7 4.369 3.605 1.098 1.00 0.00 C ATOM 111 CD2 TYR A 7 5.830 5.118 -0.029 1.00 0.00 C ATOM 112 CE1 TYR A 7 5.367 2.657 1.128 1.00 0.00 C ATOM 113 CE2 TYR A 7 6.827 4.172 0.001 1.00 0.00 C ATOM 114 CZ TYR A 7 6.605 2.939 0.575 1.00 0.00 C ATOM 115 OH TYR A 7 7.620 2.006 0.578 1.00 0.00 O ATOM 0 H TYR A 7 2.039 5.779 2.949 1.00 0.00 H new ATOM 0 HA TYR A 7 4.484 7.131 1.879 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.514 5.365 0.393 1.00 0.00 H new ATOM 0 HB3 TYR A 7 3.588 6.496 -0.406 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.405 3.384 1.531 1.00 0.00 H new ATOM 0 HD2 TYR A 7 6.014 6.082 -0.480 1.00 0.00 H new ATOM 0 HE1 TYR A 7 5.185 1.694 1.582 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.792 4.397 -0.429 1.00 0.00 H new ATOM 0 HH TYR A 7 8.413 2.384 0.145 1.00 0.00 H new ATOM 125 N CYS A 8 1.246 7.434 1.299 1.00 0.00 N ATOM 126 CA CYS A 8 0.097 8.361 1.077 1.00 0.00 C ATOM 127 C CYS A 8 -0.877 8.139 2.244 1.00 0.00 C ATOM 128 O CYS A 8 -0.432 7.895 3.350 1.00 0.00 O ATOM 129 CB CYS A 8 -0.549 8.020 -0.285 1.00 0.00 C ATOM 130 SG CYS A 8 -1.517 6.496 -0.383 1.00 0.00 S ATOM 0 H CYS A 8 0.998 6.445 1.261 1.00 0.00 H new ATOM 0 HA CYS A 8 0.397 9.409 1.048 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.196 8.850 -0.569 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.244 7.965 -1.031 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.916 5.557 0.285 1.00 0.00 H new ATOM 135 N GLU A 9 -2.157 8.220 1.969 1.00 0.00 N ATOM 136 CA GLU A 9 -3.187 8.029 3.033 1.00 0.00 C ATOM 137 C GLU A 9 -4.136 6.825 2.803 1.00 0.00 C ATOM 138 O GLU A 9 -5.248 6.829 3.298 1.00 0.00 O ATOM 139 CB GLU A 9 -3.983 9.351 3.112 1.00 0.00 C ATOM 140 CG GLU A 9 -3.062 10.619 3.027 1.00 0.00 C ATOM 141 CD GLU A 9 -1.857 10.585 4.000 1.00 0.00 C ATOM 142 OE1 GLU A 9 -1.998 10.016 5.071 1.00 0.00 O ATOM 143 OE2 GLU A 9 -0.847 11.147 3.606 1.00 0.00 O ATOM 0 H GLU A 9 -2.534 8.413 1.041 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.682 7.790 3.969 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.711 9.381 2.301 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.545 9.377 4.046 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.690 10.719 2.007 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.661 11.506 3.236 1.00 0.00 H new ATOM 150 N TYR A 10 -3.682 5.830 2.074 1.00 0.00 N ATOM 151 CA TYR A 10 -4.513 4.616 1.796 1.00 0.00 C ATOM 152 C TYR A 10 -4.504 3.663 3.013 1.00 0.00 C ATOM 153 O TYR A 10 -3.618 3.702 3.847 1.00 0.00 O ATOM 154 CB TYR A 10 -3.898 3.959 0.542 1.00 0.00 C ATOM 155 CG TYR A 10 -4.405 2.524 0.274 1.00 0.00 C ATOM 156 CD1 TYR A 10 -5.666 2.260 -0.231 1.00 0.00 C ATOM 157 CD2 TYR A 10 -3.569 1.456 0.536 1.00 0.00 C ATOM 158 CE1 TYR A 10 -6.073 0.956 -0.468 1.00 0.00 C ATOM 159 CE2 TYR A 10 -3.971 0.169 0.303 1.00 0.00 C ATOM 160 CZ TYR A 10 -5.220 -0.096 -0.198 1.00 0.00 C ATOM 161 OH TYR A 10 -5.572 -1.413 -0.408 1.00 0.00 O ATOM 0 H TYR A 10 -2.753 5.810 1.653 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.559 4.868 1.621 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.118 4.580 -0.326 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.814 3.936 0.651 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.339 3.077 -0.443 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.581 1.640 0.932 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.059 0.763 -0.864 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.297 -0.648 0.516 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.771 -1.936 -0.622 1.00 0.00 H new ATOM 171 N ARG A 11 -5.511 2.828 3.058 1.00 0.00 N ATOM 172 CA ARG A 11 -5.676 1.827 4.159 1.00 0.00 C ATOM 173 C ARG A 11 -6.135 0.498 3.559 1.00 0.00 C ATOM 174 O ARG A 11 -6.725 0.469 2.496 1.00 0.00 O ATOM 175 CB ARG A 11 -6.749 2.315 5.202 1.00 0.00 C ATOM 176 CG ARG A 11 -8.201 2.375 4.643 1.00 0.00 C ATOM 177 CD ARG A 11 -8.351 3.578 3.686 1.00 0.00 C ATOM 178 NE ARG A 11 -9.669 3.500 2.985 1.00 0.00 N ATOM 179 CZ ARG A 11 -10.344 4.577 2.671 1.00 0.00 C ATOM 180 NH1 ARG A 11 -9.928 5.769 3.014 1.00 0.00 N ATOM 181 NH2 ARG A 11 -11.450 4.421 1.998 1.00 0.00 N ATOM 0 H ARG A 11 -6.249 2.797 2.355 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.720 1.707 4.669 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.731 1.648 6.064 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.468 3.306 5.559 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.435 1.450 4.116 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.912 2.463 5.464 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.280 4.511 4.245 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.540 3.580 2.958 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.052 2.585 2.745 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.059 5.875 3.538 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.472 6.593 2.757 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.760 3.485 1.736 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.005 5.235 1.734 1.00 0.00 H new ATOM 195 N SER A 12 -5.843 -0.561 4.266 1.00 0.00 N ATOM 196 CA SER A 12 -6.238 -1.933 3.805 1.00 0.00 C ATOM 197 C SER A 12 -6.765 -2.744 4.982 1.00 0.00 C ATOM 198 O SER A 12 -6.633 -2.362 6.125 1.00 0.00 O ATOM 199 CB SER A 12 -5.042 -2.718 3.236 1.00 0.00 C ATOM 200 OG SER A 12 -4.457 -1.905 2.236 1.00 0.00 O ATOM 0 H SER A 12 -5.342 -0.538 5.154 1.00 0.00 H new ATOM 0 HA SER A 12 -6.994 -1.794 3.032 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.320 -2.945 4.021 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.368 -3.670 2.818 1.00 0.00 H new ATOM 0 HG SER A 12 -5.072 -1.827 1.477 1.00 0.00 H new ATOM 206 N ALA A 13 -7.337 -3.860 4.625 1.00 0.00 N ATOM 207 CA ALA A 13 -7.918 -4.819 5.608 1.00 0.00 C ATOM 208 C ALA A 13 -7.076 -6.080 5.446 1.00 0.00 C ATOM 209 O ALA A 13 -6.810 -6.775 6.407 1.00 0.00 O ATOM 210 CB ALA A 13 -9.388 -5.077 5.256 1.00 0.00 C ATOM 0 H ALA A 13 -7.429 -4.158 3.654 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.901 -4.455 6.635 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.816 -5.778 5.973 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.941 -4.138 5.292 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.453 -5.499 4.253 1.00 0.00 H new ATOM 216 N ASP A 14 -6.684 -6.333 4.220 1.00 0.00 N ATOM 217 CA ASP A 14 -5.844 -7.528 3.923 1.00 0.00 C ATOM 218 C ASP A 14 -4.447 -6.939 3.695 1.00 0.00 C ATOM 219 O ASP A 14 -4.266 -5.902 3.084 1.00 0.00 O ATOM 220 CB ASP A 14 -6.312 -8.241 2.638 1.00 0.00 C ATOM 221 CG ASP A 14 -5.604 -9.619 2.500 1.00 0.00 C ATOM 222 OD1 ASP A 14 -4.389 -9.670 2.635 1.00 0.00 O ATOM 223 OD2 ASP A 14 -6.331 -10.567 2.257 1.00 0.00 O ATOM 0 H ASP A 14 -6.913 -5.757 3.410 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.889 -8.267 4.723 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.393 -8.380 2.664 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.091 -7.622 1.769 1.00 0.00 H new ATOM 228 N SER A 15 -3.490 -7.656 4.199 1.00 0.00 N ATOM 229 CA SER A 15 -2.066 -7.254 4.089 1.00 0.00 C ATOM 230 C SER A 15 -1.500 -7.393 2.667 1.00 0.00 C ATOM 231 O SER A 15 -0.839 -6.495 2.185 1.00 0.00 O ATOM 232 CB SER A 15 -1.322 -8.118 5.088 1.00 0.00 C ATOM 233 OG SER A 15 -1.560 -9.457 4.662 1.00 0.00 O ATOM 0 H SER A 15 -3.641 -8.532 4.699 1.00 0.00 H new ATOM 0 HA SER A 15 -1.951 -6.192 4.308 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.256 -7.888 5.093 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.688 -7.955 6.102 1.00 0.00 H new ATOM 0 HG SER A 15 -1.103 -10.079 5.266 1.00 0.00 H new ATOM 239 N SER A 16 -1.756 -8.503 2.024 1.00 0.00 N ATOM 240 CA SER A 16 -1.237 -8.711 0.632 1.00 0.00 C ATOM 241 C SER A 16 -1.718 -7.581 -0.283 1.00 0.00 C ATOM 242 O SER A 16 -1.018 -7.142 -1.177 1.00 0.00 O ATOM 243 CB SER A 16 -1.733 -10.078 0.102 1.00 0.00 C ATOM 244 OG SER A 16 -3.150 -10.041 0.194 1.00 0.00 O ATOM 0 H SER A 16 -2.303 -9.277 2.401 1.00 0.00 H new ATOM 0 HA SER A 16 -0.147 -8.704 0.645 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.413 -10.237 -0.928 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.325 -10.898 0.693 1.00 0.00 H new ATOM 0 HG SER A 16 -3.417 -10.049 1.137 1.00 0.00 H new ATOM 250 N ASN A 17 -2.920 -7.139 -0.017 1.00 0.00 N ATOM 251 CA ASN A 17 -3.508 -6.038 -0.832 1.00 0.00 C ATOM 252 C ASN A 17 -2.677 -4.777 -0.548 1.00 0.00 C ATOM 253 O ASN A 17 -2.307 -4.072 -1.465 1.00 0.00 O ATOM 254 CB ASN A 17 -4.982 -5.896 -0.422 1.00 0.00 C ATOM 255 CG ASN A 17 -5.690 -7.199 -0.845 1.00 0.00 C ATOM 256 OD1 ASN A 17 -5.375 -8.275 -0.376 1.00 0.00 O ATOM 257 ND2 ASN A 17 -6.645 -7.152 -1.732 1.00 0.00 N ATOM 0 H ASN A 17 -3.518 -7.494 0.729 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.482 -6.226 -1.905 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.071 -5.739 0.653 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.437 -5.033 -0.909 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.115 -8.010 -2.022 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.922 -6.257 -2.136 1.00 0.00 H new ATOM 264 N LEU A 18 -2.402 -4.517 0.707 1.00 0.00 N ATOM 265 CA LEU A 18 -1.585 -3.317 1.069 1.00 0.00 C ATOM 266 C LEU A 18 -0.207 -3.388 0.364 1.00 0.00 C ATOM 267 O LEU A 18 0.205 -2.428 -0.259 1.00 0.00 O ATOM 268 CB LEU A 18 -1.434 -3.296 2.609 1.00 0.00 C ATOM 269 CG LEU A 18 -0.400 -2.240 3.097 1.00 0.00 C ATOM 270 CD1 LEU A 18 -0.771 -0.824 2.599 1.00 0.00 C ATOM 271 CD2 LEU A 18 -0.427 -2.245 4.640 1.00 0.00 C ATOM 0 H LEU A 18 -2.708 -5.085 1.497 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.071 -2.398 0.741 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.403 -3.086 3.062 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.128 -4.284 2.953 1.00 0.00 H new ATOM 0 HG LEU A 18 0.587 -2.491 2.707 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.031 -0.107 2.955 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.790 -0.815 1.509 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.754 -0.550 2.981 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.288 -1.514 5.019 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.428 -1.987 4.987 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.160 -3.237 5.005 1.00 0.00 H new ATOM 283 N LYS A 19 0.482 -4.506 0.476 1.00 0.00 N ATOM 284 CA LYS A 19 1.827 -4.652 -0.195 1.00 0.00 C ATOM 285 C LYS A 19 1.677 -4.186 -1.644 1.00 0.00 C ATOM 286 O LYS A 19 2.409 -3.334 -2.105 1.00 0.00 O ATOM 287 CB LYS A 19 2.273 -6.153 -0.125 1.00 0.00 C ATOM 288 CG LYS A 19 3.348 -6.475 -1.207 1.00 0.00 C ATOM 289 CD LYS A 19 3.845 -7.925 -1.054 1.00 0.00 C ATOM 290 CE LYS A 19 4.850 -8.223 -2.189 1.00 0.00 C ATOM 291 NZ LYS A 19 5.846 -9.237 -1.737 1.00 0.00 N ATOM 0 H LYS A 19 0.174 -5.324 1.002 1.00 0.00 H new ATOM 0 HA LYS A 19 2.589 -4.050 0.301 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.674 -6.370 0.865 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.407 -6.799 -0.266 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.926 -6.331 -2.202 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.186 -5.785 -1.113 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.320 -8.062 -0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.006 -8.619 -1.099 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.320 -8.589 -3.068 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.361 -7.306 -2.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.518 -9.431 -2.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.362 -8.872 -0.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.354 -10.116 -1.478 1.00 0.00 H new ATOM 305 N THR A 20 0.721 -4.776 -2.317 1.00 0.00 N ATOM 306 CA THR A 20 0.453 -4.414 -3.740 1.00 0.00 C ATOM 307 C THR A 20 0.335 -2.899 -3.821 1.00 0.00 C ATOM 308 O THR A 20 1.142 -2.306 -4.506 1.00 0.00 O ATOM 309 CB THR A 20 -0.841 -5.155 -4.136 1.00 0.00 C ATOM 310 OG1 THR A 20 -0.462 -6.516 -3.993 1.00 0.00 O ATOM 311 CG2 THR A 20 -1.190 -5.013 -5.608 1.00 0.00 C ATOM 0 H THR A 20 0.110 -5.499 -1.937 1.00 0.00 H new ATOM 0 HA THR A 20 1.244 -4.707 -4.431 1.00 0.00 H new ATOM 0 HB THR A 20 -1.682 -4.786 -3.549 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.734 -6.840 -3.109 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.110 -5.558 -5.818 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.329 -3.959 -5.849 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.381 -5.420 -6.215 1.00 0.00 H new ATOM 319 N HIS A 21 -0.629 -2.320 -3.141 1.00 0.00 N ATOM 320 CA HIS A 21 -0.797 -0.834 -3.167 1.00 0.00 C ATOM 321 C HIS A 21 0.591 -0.150 -3.140 1.00 0.00 C ATOM 322 O HIS A 21 0.903 0.627 -4.012 1.00 0.00 O ATOM 323 CB HIS A 21 -1.666 -0.442 -1.949 1.00 0.00 C ATOM 324 CG HIS A 21 -1.695 1.079 -1.815 1.00 0.00 C ATOM 325 ND1 HIS A 21 -2.501 1.928 -2.391 1.00 0.00 N ATOM 326 CD2 HIS A 21 -0.858 1.848 -1.047 1.00 0.00 C ATOM 327 CE1 HIS A 21 -2.191 3.134 -2.015 1.00 0.00 C ATOM 328 NE2 HIS A 21 -1.182 3.103 -1.196 1.00 0.00 N ATOM 0 H HIS A 21 -1.309 -2.818 -2.567 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.293 -0.503 -4.079 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -2.678 -0.827 -2.072 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.263 -0.890 -1.041 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -3.254 1.685 -3.034 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.061 1.475 -0.421 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -2.699 4.031 -2.337 1.00 0.00 H new ATOM 336 N ILE A 22 1.396 -0.446 -2.154 1.00 0.00 N ATOM 337 CA ILE A 22 2.753 0.185 -2.092 1.00 0.00 C ATOM 338 C ILE A 22 3.549 -0.017 -3.410 1.00 0.00 C ATOM 339 O ILE A 22 4.087 0.948 -3.916 1.00 0.00 O ATOM 340 CB ILE A 22 3.508 -0.415 -0.855 1.00 0.00 C ATOM 341 CG1 ILE A 22 2.731 0.015 0.432 1.00 0.00 C ATOM 342 CG2 ILE A 22 4.927 0.175 -0.828 1.00 0.00 C ATOM 343 CD1 ILE A 22 3.210 -0.765 1.677 1.00 0.00 C ATOM 0 H ILE A 22 1.178 -1.091 -1.394 1.00 0.00 H new ATOM 0 HA ILE A 22 2.651 1.264 -1.975 1.00 0.00 H new ATOM 0 HB ILE A 22 3.565 -1.502 -0.909 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.866 1.084 0.598 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.664 -0.153 0.286 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.473 -0.228 0.025 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.448 -0.088 -1.749 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.868 1.260 -0.741 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.646 -0.438 2.551 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.051 -1.832 1.521 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.271 -0.576 1.839 1.00 0.00 H new ATOM 355 N LYS A 23 3.615 -1.218 -3.939 1.00 0.00 N ATOM 356 CA LYS A 23 4.386 -1.408 -5.224 1.00 0.00 C ATOM 357 C LYS A 23 3.514 -1.318 -6.501 1.00 0.00 C ATOM 358 O LYS A 23 3.935 -1.713 -7.571 1.00 0.00 O ATOM 359 CB LYS A 23 5.091 -2.782 -5.196 1.00 0.00 C ATOM 360 CG LYS A 23 4.056 -3.910 -5.064 1.00 0.00 C ATOM 361 CD LYS A 23 4.723 -5.256 -5.366 1.00 0.00 C ATOM 362 CE LYS A 23 3.618 -6.309 -5.520 1.00 0.00 C ATOM 363 NZ LYS A 23 4.197 -7.661 -5.729 1.00 0.00 N ATOM 0 H LYS A 23 3.183 -2.058 -3.554 1.00 0.00 H new ATOM 0 HA LYS A 23 5.103 -0.588 -5.276 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.673 -2.918 -6.107 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.791 -2.822 -4.362 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.637 -3.918 -4.058 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.228 -3.740 -5.752 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.317 -5.191 -6.278 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.404 -5.533 -4.561 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.988 -6.313 -4.631 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.978 -6.049 -6.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.444 -8.375 -5.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.636 -7.709 -6.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.917 -7.847 -5.002 1.00 0.00 H new ATOM 377 N THR A 24 2.324 -0.801 -6.342 1.00 0.00 N ATOM 378 CA THR A 24 1.356 -0.632 -7.481 1.00 0.00 C ATOM 379 C THR A 24 1.074 0.871 -7.676 1.00 0.00 C ATOM 380 O THR A 24 0.840 1.336 -8.775 1.00 0.00 O ATOM 381 CB THR A 24 0.050 -1.402 -7.142 1.00 0.00 C ATOM 382 OG1 THR A 24 0.485 -2.750 -7.030 1.00 0.00 O ATOM 383 CG2 THR A 24 -0.954 -1.466 -8.318 1.00 0.00 C ATOM 0 H THR A 24 1.967 -0.477 -5.443 1.00 0.00 H new ATOM 0 HA THR A 24 1.770 -1.032 -8.406 1.00 0.00 H new ATOM 0 HB THR A 24 -0.426 -0.930 -6.283 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.990 -2.863 -6.198 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.842 -2.018 -8.009 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.239 -0.455 -8.609 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.490 -1.970 -9.166 1.00 0.00 H new ATOM 391 N LYS A 25 1.114 1.571 -6.576 1.00 0.00 N ATOM 392 CA LYS A 25 0.876 3.043 -6.499 1.00 0.00 C ATOM 393 C LYS A 25 2.168 3.797 -6.175 1.00 0.00 C ATOM 394 O LYS A 25 2.348 4.898 -6.660 1.00 0.00 O ATOM 395 CB LYS A 25 -0.167 3.332 -5.395 1.00 0.00 C ATOM 396 CG LYS A 25 -1.583 2.850 -5.815 1.00 0.00 C ATOM 397 CD LYS A 25 -2.117 3.731 -6.981 1.00 0.00 C ATOM 398 CE LYS A 25 -3.611 3.460 -7.249 1.00 0.00 C ATOM 399 NZ LYS A 25 -4.426 3.916 -6.086 1.00 0.00 N ATOM 0 H LYS A 25 1.316 1.152 -5.668 1.00 0.00 H new ATOM 0 HA LYS A 25 0.511 3.383 -7.468 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.130 2.834 -4.472 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.192 4.402 -5.186 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.544 1.806 -6.125 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.263 2.905 -4.965 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.974 4.784 -6.739 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.541 3.530 -7.884 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.928 3.981 -8.153 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.771 2.396 -7.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.419 4.019 -6.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.360 3.216 -5.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.068 4.832 -5.749 1.00 0.00 H new ATOM 413 N HIS A 26 3.023 3.202 -5.372 1.00 0.00 N ATOM 414 CA HIS A 26 4.305 3.903 -5.020 1.00 0.00 C ATOM 415 C HIS A 26 5.567 3.242 -5.639 1.00 0.00 C ATOM 416 O HIS A 26 6.452 2.821 -4.921 1.00 0.00 O ATOM 417 CB HIS A 26 4.427 3.957 -3.458 1.00 0.00 C ATOM 418 CG HIS A 26 3.152 4.562 -2.856 1.00 0.00 C ATOM 419 ND1 HIS A 26 2.660 5.725 -3.152 1.00 0.00 N ATOM 420 CD2 HIS A 26 2.283 4.049 -1.913 1.00 0.00 C ATOM 421 CE1 HIS A 26 1.579 5.943 -2.466 1.00 0.00 C ATOM 422 NE2 HIS A 26 1.329 4.919 -1.693 1.00 0.00 N ATOM 0 H HIS A 26 2.894 2.281 -4.953 1.00 0.00 H new ATOM 0 HA HIS A 26 4.261 4.906 -5.445 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.586 2.954 -3.062 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.293 4.554 -3.172 1.00 0.00 H new ATOM 0 HD1 HIS A 26 3.064 6.375 -3.826 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.375 3.085 -1.434 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.976 6.837 -2.525 1.00 0.00 H new