USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=15 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 23 LYS NZ :NH3+ -131:sc= 0.0179 (180deg=-0.429) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.0944 USER MOD Set 2.1: A 12 SER OG : rot -89:sc= 0.317 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.142 K(o=0.46,f=-1.3) USER MOD Set 3.1: A 5 CYS SG : rot 154:sc= -1.47! USER MOD Set 3.2: A 8 CYS SG : rot -35:sc= 0.166 USER MOD Set 3.3: A 21 HIS : no HE2:sc= -1.18 K(o=-4.7,f=-6.5) USER MOD Set 3.4: A 26 HIS : no HE2:sc= -2.23 K(o=-4.7,f=-5.9!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.134 K(o=-0.13,f=-2.3!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.184 USER MOD Single : A 16 SER OG : rot -43:sc= 0.465 USER MOD Single : A 19 LYS NZ :NH3+ 129:sc= -0.0708 (180deg=-0.567) USER MOD Single : A 20 THR OG1 : rot -68:sc= 1.02 USER MOD Single : A 25 LYS NZ :NH3+ -122:sc= 0.226 (180deg=-0.312) USER MOD Single : A 27 SER OG : rot 53:sc= 0.0819 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.844 6.057 -0.469 1.00 0.00 N ATOM 40 CA TYR A 3 -7.027 5.079 -1.262 1.00 0.00 C ATOM 41 C TYR A 3 -6.890 3.768 -0.485 1.00 0.00 C ATOM 42 O TYR A 3 -6.807 3.787 0.724 1.00 0.00 O ATOM 43 CB TYR A 3 -5.619 5.670 -1.522 1.00 0.00 C ATOM 44 CG TYR A 3 -5.555 6.316 -2.914 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.378 7.368 -3.269 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.658 5.826 -3.846 1.00 0.00 C ATOM 47 CE1 TYR A 3 -6.300 7.917 -4.534 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.581 6.376 -5.106 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.401 7.425 -5.460 1.00 0.00 C ATOM 50 OH TYR A 3 -5.321 7.970 -6.725 1.00 0.00 O ATOM 0 HA TYR A 3 -7.524 4.886 -2.213 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.383 6.412 -0.759 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.868 4.884 -1.445 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.085 7.762 -2.554 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.011 5.003 -3.582 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.948 8.739 -4.802 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.874 5.983 -5.821 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.633 7.500 -7.241 1.00 0.00 H new ATOM 60 N GLN A 4 -6.863 2.686 -1.223 1.00 0.00 N ATOM 61 CA GLN A 4 -6.733 1.308 -0.643 1.00 0.00 C ATOM 62 C GLN A 4 -5.467 0.659 -1.255 1.00 0.00 C ATOM 63 O GLN A 4 -4.847 1.228 -2.136 1.00 0.00 O ATOM 64 CB GLN A 4 -8.028 0.513 -1.013 1.00 0.00 C ATOM 65 CG GLN A 4 -8.053 -0.910 -0.380 1.00 0.00 C ATOM 66 CD GLN A 4 -9.218 -1.720 -0.954 1.00 0.00 C ATOM 67 OE1 GLN A 4 -10.377 -1.474 -0.684 1.00 0.00 O ATOM 68 NE2 GLN A 4 -8.922 -2.703 -1.761 1.00 0.00 N ATOM 0 H GLN A 4 -6.928 2.700 -2.241 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.629 1.318 0.442 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.902 1.072 -0.678 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.101 0.427 -2.097 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.111 -1.422 -0.579 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.152 -0.833 0.703 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.947 -2.904 -1.984 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.666 -3.270 -2.169 1.00 0.00 H new ATOM 77 N CYS A 5 -5.123 -0.508 -0.771 1.00 0.00 N ATOM 78 CA CYS A 5 -3.926 -1.256 -1.271 1.00 0.00 C ATOM 79 C CYS A 5 -4.408 -2.352 -2.246 1.00 0.00 C ATOM 80 O CYS A 5 -5.577 -2.691 -2.262 1.00 0.00 O ATOM 81 CB CYS A 5 -3.212 -1.878 -0.059 1.00 0.00 C ATOM 82 SG CYS A 5 -1.733 -2.863 -0.400 1.00 0.00 S ATOM 0 H CYS A 5 -5.635 -0.987 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.233 -0.598 -1.796 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.935 -1.073 0.622 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.927 -2.510 0.469 1.00 0.00 H new ATOM 0 HG CYS A 5 -0.954 -2.851 0.641 1.00 0.00 H new ATOM 87 N GLN A 6 -3.481 -2.863 -3.021 1.00 0.00 N ATOM 88 CA GLN A 6 -3.795 -3.937 -4.024 1.00 0.00 C ATOM 89 C GLN A 6 -2.955 -5.194 -3.719 1.00 0.00 C ATOM 90 O GLN A 6 -2.667 -5.996 -4.587 1.00 0.00 O ATOM 91 CB GLN A 6 -3.475 -3.375 -5.441 1.00 0.00 C ATOM 92 CG GLN A 6 -4.690 -3.514 -6.387 1.00 0.00 C ATOM 93 CD GLN A 6 -4.984 -4.988 -6.697 1.00 0.00 C ATOM 94 OE1 GLN A 6 -5.358 -5.765 -5.841 1.00 0.00 O ATOM 95 NE2 GLN A 6 -4.825 -5.411 -7.920 1.00 0.00 N ATOM 0 H GLN A 6 -2.502 -2.577 -3.002 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.846 -4.222 -3.975 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.190 -2.326 -5.363 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.621 -3.907 -5.861 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.566 -3.054 -5.929 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.496 -2.976 -7.315 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.511 -4.767 -8.646 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.014 -6.386 -8.151 1.00 0.00 H new ATOM 104 N TYR A 7 -2.597 -5.307 -2.467 1.00 0.00 N ATOM 105 CA TYR A 7 -1.783 -6.448 -1.951 1.00 0.00 C ATOM 106 C TYR A 7 -2.579 -7.098 -0.824 1.00 0.00 C ATOM 107 O TYR A 7 -2.820 -8.289 -0.840 1.00 0.00 O ATOM 108 CB TYR A 7 -0.450 -5.918 -1.420 1.00 0.00 C ATOM 109 CG TYR A 7 0.483 -5.528 -2.576 1.00 0.00 C ATOM 110 CD1 TYR A 7 1.179 -6.510 -3.256 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.646 -4.209 -2.955 1.00 0.00 C ATOM 112 CE1 TYR A 7 2.022 -6.183 -4.295 1.00 0.00 C ATOM 113 CE2 TYR A 7 1.491 -3.884 -3.997 1.00 0.00 C ATOM 114 CZ TYR A 7 2.183 -4.867 -4.674 1.00 0.00 C ATOM 115 OH TYR A 7 3.030 -4.530 -5.711 1.00 0.00 O ATOM 0 H TYR A 7 -2.847 -4.625 -1.751 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.576 -7.174 -2.737 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.626 -5.052 -0.782 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.028 -6.678 -0.802 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.060 -7.545 -2.970 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.110 -3.429 -2.434 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.560 -6.962 -4.816 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.612 -2.850 -4.285 1.00 0.00 H new ATOM 0 HH TYR A 7 3.018 -3.559 -5.840 1.00 0.00 H new ATOM 125 N CYS A 8 -2.959 -6.274 0.122 1.00 0.00 N ATOM 126 CA CYS A 8 -3.740 -6.733 1.289 1.00 0.00 C ATOM 127 C CYS A 8 -5.064 -5.959 1.182 1.00 0.00 C ATOM 128 O CYS A 8 -5.754 -6.075 0.186 1.00 0.00 O ATOM 129 CB CYS A 8 -2.897 -6.393 2.546 1.00 0.00 C ATOM 130 SG CYS A 8 -2.426 -4.667 2.853 1.00 0.00 S ATOM 0 H CYS A 8 -2.749 -5.276 0.124 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.958 -7.800 1.340 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.451 -6.742 3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.980 -6.980 2.495 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.193 -4.073 1.721 1.00 0.00 H new ATOM 135 N GLU A 9 -5.383 -5.197 2.190 1.00 0.00 N ATOM 136 CA GLU A 9 -6.648 -4.394 2.200 1.00 0.00 C ATOM 137 C GLU A 9 -6.527 -3.244 3.211 1.00 0.00 C ATOM 138 O GLU A 9 -7.380 -3.047 4.056 1.00 0.00 O ATOM 139 CB GLU A 9 -7.840 -5.340 2.556 1.00 0.00 C ATOM 140 CG GLU A 9 -7.576 -6.096 3.890 1.00 0.00 C ATOM 141 CD GLU A 9 -8.761 -6.999 4.316 1.00 0.00 C ATOM 142 OE1 GLU A 9 -9.741 -7.085 3.591 1.00 0.00 O ATOM 143 OE2 GLU A 9 -8.605 -7.570 5.384 1.00 0.00 O ATOM 0 H GLU A 9 -4.811 -5.092 3.028 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.827 -3.956 1.218 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.758 -4.758 2.640 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.991 -6.059 1.751 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.680 -6.707 3.784 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.376 -5.371 4.679 1.00 0.00 H new ATOM 150 N LEU A 10 -5.452 -2.510 3.076 1.00 0.00 N ATOM 151 CA LEU A 10 -5.181 -1.350 3.981 1.00 0.00 C ATOM 152 C LEU A 10 -5.423 -0.052 3.210 1.00 0.00 C ATOM 153 O LEU A 10 -5.391 -0.051 1.994 1.00 0.00 O ATOM 154 CB LEU A 10 -3.714 -1.497 4.467 1.00 0.00 C ATOM 155 CG LEU A 10 -3.282 -0.294 5.364 1.00 0.00 C ATOM 156 CD1 LEU A 10 -2.244 -0.781 6.399 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.576 0.781 4.496 1.00 0.00 C ATOM 0 H LEU A 10 -4.738 -2.668 2.365 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.841 -1.327 4.848 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.607 -2.426 5.027 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.050 -1.566 3.605 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.169 0.116 5.848 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.938 0.055 7.029 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.687 -1.560 7.020 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.373 -1.182 5.880 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.276 1.618 5.126 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.694 0.347 4.026 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.261 1.134 3.725 1.00 0.00 H new ATOM 169 N ARG A 11 -5.657 1.011 3.943 1.00 0.00 N ATOM 170 CA ARG A 11 -5.911 2.337 3.302 1.00 0.00 C ATOM 171 C ARG A 11 -4.883 3.408 3.683 1.00 0.00 C ATOM 172 O ARG A 11 -4.170 3.302 4.661 1.00 0.00 O ATOM 173 CB ARG A 11 -7.338 2.805 3.693 1.00 0.00 C ATOM 174 CG ARG A 11 -7.482 2.944 5.226 1.00 0.00 C ATOM 175 CD ARG A 11 -8.914 3.396 5.551 1.00 0.00 C ATOM 176 NE ARG A 11 -9.041 3.503 7.037 1.00 0.00 N ATOM 177 CZ ARG A 11 -9.376 4.634 7.602 1.00 0.00 C ATOM 178 NH1 ARG A 11 -8.766 5.734 7.257 1.00 0.00 N ATOM 179 NH2 ARG A 11 -10.319 4.626 8.504 1.00 0.00 N ATOM 0 H ARG A 11 -5.683 1.015 4.963 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.820 2.206 2.224 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.553 3.762 3.217 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.072 2.091 3.320 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.267 1.993 5.713 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.762 3.668 5.608 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.126 4.356 5.081 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.637 2.682 5.158 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.864 2.683 7.618 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.032 5.710 6.550 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.023 6.619 7.695 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.778 3.750 8.755 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.597 5.496 8.958 1.00 0.00 H new ATOM 193 N SER A 12 -4.880 4.417 2.853 1.00 0.00 N ATOM 194 CA SER A 12 -3.972 5.595 2.992 1.00 0.00 C ATOM 195 C SER A 12 -4.789 6.895 3.017 1.00 0.00 C ATOM 196 O SER A 12 -5.967 6.860 3.315 1.00 0.00 O ATOM 197 CB SER A 12 -2.992 5.559 1.808 1.00 0.00 C ATOM 198 OG SER A 12 -2.256 4.368 2.046 1.00 0.00 O ATOM 0 H SER A 12 -5.501 4.474 2.046 1.00 0.00 H new ATOM 0 HA SER A 12 -3.416 5.557 3.929 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.514 5.528 0.852 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.346 6.437 1.790 1.00 0.00 H new ATOM 0 HG SER A 12 -1.477 4.571 2.605 1.00 0.00 H new ATOM 204 N ALA A 13 -4.152 7.998 2.707 1.00 0.00 N ATOM 205 CA ALA A 13 -4.854 9.321 2.703 1.00 0.00 C ATOM 206 C ALA A 13 -5.029 9.906 1.294 1.00 0.00 C ATOM 207 O ALA A 13 -6.141 10.216 0.908 1.00 0.00 O ATOM 208 CB ALA A 13 -4.052 10.303 3.564 1.00 0.00 C ATOM 0 H ALA A 13 -3.165 8.039 2.454 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.855 9.163 3.105 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.551 11.272 3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.984 9.922 4.583 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.049 10.414 3.151 1.00 0.00 H new ATOM 214 N ASP A 14 -3.940 10.042 0.575 1.00 0.00 N ATOM 215 CA ASP A 14 -3.999 10.612 -0.811 1.00 0.00 C ATOM 216 C ASP A 14 -3.451 9.717 -1.935 1.00 0.00 C ATOM 217 O ASP A 14 -4.070 9.607 -2.975 1.00 0.00 O ATOM 218 CB ASP A 14 -3.229 11.969 -0.830 1.00 0.00 C ATOM 219 CG ASP A 14 -1.727 11.882 -0.433 1.00 0.00 C ATOM 220 OD1 ASP A 14 -1.296 10.901 0.155 1.00 0.00 O ATOM 221 OD2 ASP A 14 -1.065 12.854 -0.752 1.00 0.00 O ATOM 0 H ASP A 14 -3.006 9.781 0.890 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.062 10.722 -1.027 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.300 12.395 -1.831 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.728 12.662 -0.152 1.00 0.00 H new ATOM 226 N SER A 15 -2.318 9.115 -1.668 1.00 0.00 N ATOM 227 CA SER A 15 -1.585 8.206 -2.607 1.00 0.00 C ATOM 228 C SER A 15 -0.109 8.225 -2.176 1.00 0.00 C ATOM 229 O SER A 15 0.478 7.173 -2.029 1.00 0.00 O ATOM 230 CB SER A 15 -1.669 8.694 -4.088 1.00 0.00 C ATOM 231 OG SER A 15 -1.271 10.058 -4.051 1.00 0.00 O ATOM 0 H SER A 15 -1.841 9.227 -0.773 1.00 0.00 H new ATOM 0 HA SER A 15 -2.030 7.212 -2.563 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.014 8.109 -4.734 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.680 8.589 -4.481 1.00 0.00 H new ATOM 0 HG SER A 15 -1.299 10.432 -4.957 1.00 0.00 H new ATOM 237 N SER A 16 0.473 9.391 -1.986 1.00 0.00 N ATOM 238 CA SER A 16 1.916 9.459 -1.557 1.00 0.00 C ATOM 239 C SER A 16 2.148 8.477 -0.391 1.00 0.00 C ATOM 240 O SER A 16 3.133 7.765 -0.346 1.00 0.00 O ATOM 241 CB SER A 16 2.261 10.906 -1.124 1.00 0.00 C ATOM 242 OG SER A 16 1.411 11.212 -0.030 1.00 0.00 O ATOM 0 H SER A 16 0.015 10.294 -2.108 1.00 0.00 H new ATOM 0 HA SER A 16 2.563 9.180 -2.389 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.309 10.985 -0.835 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.103 11.605 -1.945 1.00 0.00 H new ATOM 0 HG SER A 16 0.505 10.890 -0.219 1.00 0.00 H new ATOM 248 N ASN A 17 1.208 8.469 0.522 1.00 0.00 N ATOM 249 CA ASN A 17 1.305 7.558 1.702 1.00 0.00 C ATOM 250 C ASN A 17 1.158 6.106 1.206 1.00 0.00 C ATOM 251 O ASN A 17 1.928 5.249 1.583 1.00 0.00 O ATOM 252 CB ASN A 17 0.186 7.927 2.695 1.00 0.00 C ATOM 253 CG ASN A 17 0.150 6.905 3.842 1.00 0.00 C ATOM 254 OD1 ASN A 17 -0.276 5.782 3.659 1.00 0.00 O ATOM 255 ND2 ASN A 17 0.584 7.248 5.024 1.00 0.00 N ATOM 0 H ASN A 17 0.375 9.057 0.500 1.00 0.00 H new ATOM 0 HA ASN A 17 2.265 7.658 2.208 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.355 8.928 3.093 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.776 7.946 2.182 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.565 6.574 5.790 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.943 8.190 5.182 1.00 0.00 H new ATOM 262 N LEU A 18 0.172 5.846 0.382 1.00 0.00 N ATOM 263 CA LEU A 18 -0.035 4.456 -0.157 1.00 0.00 C ATOM 264 C LEU A 18 1.317 3.898 -0.627 1.00 0.00 C ATOM 265 O LEU A 18 1.653 2.765 -0.340 1.00 0.00 O ATOM 266 CB LEU A 18 -1.083 4.573 -1.311 1.00 0.00 C ATOM 267 CG LEU A 18 -1.501 3.231 -1.995 1.00 0.00 C ATOM 268 CD1 LEU A 18 -0.409 2.691 -2.944 1.00 0.00 C ATOM 269 CD2 LEU A 18 -1.859 2.154 -0.946 1.00 0.00 C ATOM 0 H LEU A 18 -0.504 6.537 0.056 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.414 3.762 0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.979 5.050 -0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.680 5.237 -2.075 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.385 3.455 -2.592 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.747 1.758 -3.394 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.214 3.423 -3.728 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.506 2.511 -2.380 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.145 1.233 -1.453 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.995 1.964 -0.310 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.690 2.504 -0.334 1.00 0.00 H new ATOM 281 N LYS A 19 2.041 4.725 -1.342 1.00 0.00 N ATOM 282 CA LYS A 19 3.385 4.314 -1.856 1.00 0.00 C ATOM 283 C LYS A 19 4.218 3.765 -0.685 1.00 0.00 C ATOM 284 O LYS A 19 4.631 2.623 -0.726 1.00 0.00 O ATOM 285 CB LYS A 19 4.147 5.519 -2.466 1.00 0.00 C ATOM 286 CG LYS A 19 3.358 6.226 -3.588 1.00 0.00 C ATOM 287 CD LYS A 19 3.031 5.258 -4.749 1.00 0.00 C ATOM 288 CE LYS A 19 2.356 6.043 -5.887 1.00 0.00 C ATOM 289 NZ LYS A 19 3.310 7.037 -6.459 1.00 0.00 N ATOM 0 H LYS A 19 1.757 5.672 -1.593 1.00 0.00 H new ATOM 0 HA LYS A 19 3.239 3.559 -2.629 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.370 6.238 -1.677 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.102 5.175 -2.862 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.432 6.634 -3.182 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.938 7.067 -3.967 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.943 4.783 -5.110 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.373 4.462 -4.400 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.023 5.357 -6.666 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.469 6.553 -5.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.341 6.933 -7.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.996 7.999 -6.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.259 6.873 -6.066 1.00 0.00 H new ATOM 303 N THR A 20 4.435 4.593 0.315 1.00 0.00 N ATOM 304 CA THR A 20 5.237 4.157 1.511 1.00 0.00 C ATOM 305 C THR A 20 4.701 2.831 2.078 1.00 0.00 C ATOM 306 O THR A 20 5.487 1.945 2.360 1.00 0.00 O ATOM 307 CB THR A 20 5.205 5.255 2.633 1.00 0.00 C ATOM 308 OG1 THR A 20 3.872 5.374 3.099 1.00 0.00 O ATOM 309 CG2 THR A 20 5.530 6.646 2.060 1.00 0.00 C ATOM 0 H THR A 20 4.091 5.553 0.355 1.00 0.00 H new ATOM 0 HA THR A 20 6.266 4.012 1.182 1.00 0.00 H new ATOM 0 HB THR A 20 5.922 4.963 3.400 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.311 5.754 2.391 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.500 7.385 2.860 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.525 6.633 1.615 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.795 6.906 1.298 1.00 0.00 H new ATOM 317 N HIS A 21 3.396 2.720 2.235 1.00 0.00 N ATOM 318 CA HIS A 21 2.815 1.446 2.778 1.00 0.00 C ATOM 319 C HIS A 21 3.421 0.249 2.011 1.00 0.00 C ATOM 320 O HIS A 21 4.156 -0.530 2.584 1.00 0.00 O ATOM 321 CB HIS A 21 1.268 1.462 2.610 1.00 0.00 C ATOM 322 CG HIS A 21 0.721 0.047 2.847 1.00 0.00 C ATOM 323 ND1 HIS A 21 0.657 -0.573 3.983 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.207 -0.858 1.936 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.154 -1.756 3.810 1.00 0.00 C ATOM 326 NE2 HIS A 21 -0.136 -1.969 2.552 1.00 0.00 N ATOM 0 H HIS A 21 2.717 3.448 2.013 1.00 0.00 H new ATOM 0 HA HIS A 21 3.051 1.354 3.838 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.820 2.161 3.316 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.002 1.805 1.610 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.957 -0.188 4.879 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.103 -0.679 0.876 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.005 -2.473 4.602 1.00 0.00 H new ATOM 334 N ILE A 22 3.094 0.160 0.743 1.00 0.00 N ATOM 335 CA ILE A 22 3.602 -0.942 -0.129 1.00 0.00 C ATOM 336 C ILE A 22 5.122 -1.112 0.007 1.00 0.00 C ATOM 337 O ILE A 22 5.584 -2.194 0.303 1.00 0.00 O ATOM 338 CB ILE A 22 3.236 -0.626 -1.607 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.687 -0.522 -1.744 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.764 -1.785 -2.502 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.301 -0.116 -3.176 1.00 0.00 C ATOM 0 H ILE A 22 2.481 0.822 0.267 1.00 0.00 H new ATOM 0 HA ILE A 22 3.135 -1.876 0.184 1.00 0.00 H new ATOM 0 HB ILE A 22 3.685 0.318 -1.915 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.229 -1.479 -1.495 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.301 0.211 -1.035 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.517 -1.582 -3.544 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.846 -1.864 -2.394 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.300 -2.722 -2.195 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.216 -0.048 -3.255 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.744 0.852 -3.412 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.670 -0.864 -3.878 1.00 0.00 H new ATOM 353 N LYS A 23 5.824 -0.030 -0.232 1.00 0.00 N ATOM 354 CA LYS A 23 7.318 0.012 -0.151 1.00 0.00 C ATOM 355 C LYS A 23 7.911 -0.911 0.922 1.00 0.00 C ATOM 356 O LYS A 23 8.710 -1.767 0.609 1.00 0.00 O ATOM 357 CB LYS A 23 7.754 1.470 0.123 1.00 0.00 C ATOM 358 CG LYS A 23 9.295 1.587 0.193 1.00 0.00 C ATOM 359 CD LYS A 23 9.653 2.987 0.734 1.00 0.00 C ATOM 360 CE LYS A 23 11.174 3.105 0.924 1.00 0.00 C ATOM 361 NZ LYS A 23 11.682 2.107 1.915 1.00 0.00 N ATOM 0 H LYS A 23 5.403 0.862 -0.491 1.00 0.00 H new ATOM 0 HA LYS A 23 7.700 -0.351 -1.105 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.372 2.121 -0.664 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.317 1.813 1.061 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.705 0.813 0.842 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.732 1.439 -0.795 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.304 3.753 0.042 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.145 3.160 1.683 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.674 2.956 -0.033 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.423 4.112 1.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.292 2.586 2.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.879 1.666 2.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.230 1.374 1.420 1.00 0.00 H new ATOM 375 N THR A 24 7.505 -0.716 2.151 1.00 0.00 N ATOM 376 CA THR A 24 8.042 -1.571 3.260 1.00 0.00 C ATOM 377 C THR A 24 6.969 -2.457 3.925 1.00 0.00 C ATOM 378 O THR A 24 6.837 -2.520 5.132 1.00 0.00 O ATOM 379 CB THR A 24 8.711 -0.588 4.264 1.00 0.00 C ATOM 380 OG1 THR A 24 9.650 0.147 3.482 1.00 0.00 O ATOM 381 CG2 THR A 24 9.609 -1.308 5.288 1.00 0.00 C ATOM 0 H THR A 24 6.829 -0.007 2.436 1.00 0.00 H new ATOM 0 HA THR A 24 8.760 -2.293 2.872 1.00 0.00 H new ATOM 0 HB THR A 24 7.929 -0.025 4.774 1.00 0.00 H new ATOM 0 HG1 THR A 24 10.115 0.795 4.052 1.00 0.00 H new ATOM 0 HG21 THR A 24 10.050 -0.575 5.964 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.011 -2.017 5.861 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.402 -1.842 4.764 1.00 0.00 H new ATOM 389 N LYS A 25 6.213 -3.120 3.088 1.00 0.00 N ATOM 390 CA LYS A 25 5.124 -4.039 3.558 1.00 0.00 C ATOM 391 C LYS A 25 5.015 -5.228 2.609 1.00 0.00 C ATOM 392 O LYS A 25 4.800 -6.349 3.026 1.00 0.00 O ATOM 393 CB LYS A 25 3.756 -3.311 3.592 1.00 0.00 C ATOM 394 CG LYS A 25 3.657 -2.381 4.834 1.00 0.00 C ATOM 395 CD LYS A 25 3.469 -3.237 6.120 1.00 0.00 C ATOM 396 CE LYS A 25 3.549 -2.350 7.373 1.00 0.00 C ATOM 397 NZ LYS A 25 4.929 -1.806 7.540 1.00 0.00 N ATOM 0 H LYS A 25 6.305 -3.063 2.074 1.00 0.00 H new ATOM 0 HA LYS A 25 5.376 -4.372 4.565 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.628 -2.725 2.682 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.949 -4.044 3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.559 -1.775 4.918 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.820 -1.693 4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.505 -3.745 6.088 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.236 -4.010 6.165 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.836 -1.530 7.292 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.270 -2.928 8.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.306 -2.094 8.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.542 -2.177 6.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.902 -0.768 7.485 1.00 0.00 H new ATOM 411 N HIS A 26 5.167 -4.921 1.347 1.00 0.00 N ATOM 412 CA HIS A 26 5.086 -5.944 0.270 1.00 0.00 C ATOM 413 C HIS A 26 6.383 -6.003 -0.552 1.00 0.00 C ATOM 414 O HIS A 26 6.841 -7.074 -0.903 1.00 0.00 O ATOM 415 CB HIS A 26 3.892 -5.577 -0.623 1.00 0.00 C ATOM 416 CG HIS A 26 2.611 -5.443 0.220 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.130 -6.367 0.990 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.716 -4.389 0.351 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.040 -5.948 1.552 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.750 -4.727 1.180 1.00 0.00 N ATOM 0 H HIS A 26 5.349 -3.975 1.012 1.00 0.00 H new ATOM 0 HA HIS A 26 4.951 -6.933 0.707 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.093 -4.640 -1.142 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.753 -6.341 -1.388 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.547 -7.287 1.133 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.800 -3.436 -0.151 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.446 -6.532 2.240 1.00 0.00 H new ATOM 428 N SER A 27 6.933 -4.844 -0.822 1.00 0.00 N ATOM 429 CA SER A 27 8.195 -4.741 -1.627 1.00 0.00 C ATOM 430 C SER A 27 9.410 -4.268 -0.808 1.00 0.00 C ATOM 431 O SER A 27 9.937 -3.204 -1.060 1.00 0.00 O ATOM 432 CB SER A 27 7.901 -3.777 -2.801 1.00 0.00 C ATOM 433 OG SER A 27 7.494 -2.565 -2.180 1.00 0.00 O ATOM 0 H SER A 27 6.555 -3.948 -0.514 1.00 0.00 H new ATOM 0 HA SER A 27 8.474 -5.733 -1.983 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.785 -3.627 -3.421 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.119 -4.171 -3.451 1.00 0.00 H new ATOM 0 HG SER A 27 8.166 -2.294 -1.520 1.00 0.00 H new