USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=13 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+ -108:sc= 0.256 (180deg=-0.494) USER MOD Set 1.2: A 24 THR OG1 : rot 90:sc= 0.519 USER MOD Set 2.1: A 12 SER OG : rot -120:sc= -0.0404 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.299 K(o=-0.34,f=-1.5) USER MOD Set 3.1: A 6 GLN : amide:sc= 0.355 X(o=0.57,f=0.31) USER MOD Set 3.2: A 7 TYR OH : rot 180:sc= 0.218 USER MOD Set 4.1: A 5 CYS SG : rot 141:sc= -0.194 USER MOD Set 4.2: A 8 CYS SG : rot -39:sc= 0.512 USER MOD Set 4.3: A 21 HIS : no HE2:sc= -4.32! C(o=-5!,f=-6.9!) USER MOD Set 4.4: A 26 HIS : no HD1:sc= -1.03 K(o=-5,f=-6.7!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -3.45! K(o=-3.5!,f=-1.7) USER MOD Single : A 15 SER OG : rot 180:sc= -0.118 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -169:sc=-0.00393 (180deg=-0.182) USER MOD Single : A 20 THR OG1 : rot -54:sc= 0.867 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -16:sc= 0.766 USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.667 6.033 -1.689 1.00 0.00 N ATOM 40 CA TYR A 3 -6.478 5.192 -2.013 1.00 0.00 C ATOM 41 C TYR A 3 -6.460 4.000 -1.058 1.00 0.00 C ATOM 42 O TYR A 3 -6.181 4.155 0.114 1.00 0.00 O ATOM 43 CB TYR A 3 -5.193 6.048 -1.850 1.00 0.00 C ATOM 44 CG TYR A 3 -5.135 7.137 -2.943 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.086 8.142 -3.010 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.122 7.124 -3.886 1.00 0.00 C ATOM 47 CE1 TYR A 3 -6.028 9.106 -3.990 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.065 8.093 -4.870 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.019 9.089 -4.928 1.00 0.00 C ATOM 50 OH TYR A 3 -4.961 10.057 -5.911 1.00 0.00 O ATOM 0 HA TYR A 3 -6.524 4.829 -3.040 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.179 6.512 -0.864 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.312 5.410 -1.915 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.884 8.169 -2.283 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.370 6.350 -3.853 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.779 9.882 -4.024 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.268 8.071 -5.599 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.185 9.893 -6.486 1.00 0.00 H new ATOM 60 N GLN A 4 -6.767 2.855 -1.611 1.00 0.00 N ATOM 61 CA GLN A 4 -6.803 1.576 -0.833 1.00 0.00 C ATOM 62 C GLN A 4 -5.652 0.701 -1.382 1.00 0.00 C ATOM 63 O GLN A 4 -4.961 1.116 -2.293 1.00 0.00 O ATOM 64 CB GLN A 4 -8.202 0.949 -1.068 1.00 0.00 C ATOM 65 CG GLN A 4 -8.561 -0.145 -0.027 1.00 0.00 C ATOM 66 CD GLN A 4 -8.632 0.439 1.394 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.225 1.473 1.636 1.00 0.00 O ATOM 68 NE2 GLN A 4 -8.043 -0.197 2.367 1.00 0.00 N ATOM 0 H GLN A 4 -7.001 2.749 -2.598 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.663 1.697 0.241 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.956 1.735 -1.035 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.236 0.516 -2.068 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.519 -0.596 -0.286 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.816 -0.940 -0.059 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.542 -1.065 2.179 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.083 0.174 3.316 1.00 0.00 H new ATOM 77 N CYS A 5 -5.469 -0.474 -0.829 1.00 0.00 N ATOM 78 CA CYS A 5 -4.367 -1.371 -1.315 1.00 0.00 C ATOM 79 C CYS A 5 -4.903 -2.558 -2.124 1.00 0.00 C ATOM 80 O CYS A 5 -6.056 -2.930 -2.011 1.00 0.00 O ATOM 81 CB CYS A 5 -3.594 -1.897 -0.106 1.00 0.00 C ATOM 82 SG CYS A 5 -2.142 -2.925 -0.446 1.00 0.00 S ATOM 0 H CYS A 5 -6.031 -0.851 -0.066 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.721 -0.788 -1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.273 -1.042 0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.282 -2.475 0.511 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.200 -2.640 0.404 1.00 0.00 H new ATOM 87 N GLN A 6 -4.015 -3.109 -2.915 1.00 0.00 N ATOM 88 CA GLN A 6 -4.339 -4.281 -3.787 1.00 0.00 C ATOM 89 C GLN A 6 -3.387 -5.452 -3.483 1.00 0.00 C ATOM 90 O GLN A 6 -3.030 -6.219 -4.356 1.00 0.00 O ATOM 91 CB GLN A 6 -4.215 -3.827 -5.262 1.00 0.00 C ATOM 92 CG GLN A 6 -2.810 -3.223 -5.553 1.00 0.00 C ATOM 93 CD GLN A 6 -2.685 -2.924 -7.054 1.00 0.00 C ATOM 94 OE1 GLN A 6 -3.571 -2.355 -7.661 1.00 0.00 O ATOM 95 NE2 GLN A 6 -1.608 -3.277 -7.703 1.00 0.00 N ATOM 0 H GLN A 6 -3.051 -2.785 -2.994 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.353 -4.631 -3.596 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.392 -4.676 -5.922 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.984 -3.087 -5.483 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.668 -2.309 -4.976 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.031 -3.920 -5.244 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.852 -3.756 -7.214 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.523 -3.074 -8.699 1.00 0.00 H new ATOM 104 N TYR A 7 -3.012 -5.541 -2.232 1.00 0.00 N ATOM 105 CA TYR A 7 -2.091 -6.618 -1.756 1.00 0.00 C ATOM 106 C TYR A 7 -2.655 -7.191 -0.454 1.00 0.00 C ATOM 107 O TYR A 7 -2.764 -8.392 -0.312 1.00 0.00 O ATOM 108 CB TYR A 7 -0.690 -6.006 -1.550 1.00 0.00 C ATOM 109 CG TYR A 7 -0.181 -5.488 -2.906 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.062 -6.369 -3.944 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.029 -4.138 -3.116 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.504 -5.910 -5.165 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.471 -3.680 -4.339 1.00 0.00 C ATOM 114 CZ TYR A 7 0.710 -4.565 -5.370 1.00 0.00 C ATOM 115 OH TYR A 7 1.151 -4.123 -6.600 1.00 0.00 O ATOM 0 H TYR A 7 -3.314 -4.895 -1.502 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.008 -7.427 -2.482 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.735 -5.192 -0.826 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.005 -6.753 -1.148 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.096 -7.427 -3.796 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.155 -3.436 -2.316 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.690 -6.610 -5.966 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.631 -2.623 -4.491 1.00 0.00 H new ATOM 0 HH TYR A 7 1.246 -3.148 -6.582 1.00 0.00 H new ATOM 125 N CYS A 8 -2.995 -6.304 0.453 1.00 0.00 N ATOM 126 CA CYS A 8 -3.564 -6.726 1.770 1.00 0.00 C ATOM 127 C CYS A 8 -5.007 -6.218 1.893 1.00 0.00 C ATOM 128 O CYS A 8 -5.908 -7.030 1.969 1.00 0.00 O ATOM 129 CB CYS A 8 -2.696 -6.147 2.911 1.00 0.00 C ATOM 130 SG CYS A 8 -2.478 -4.354 3.055 1.00 0.00 S ATOM 0 H CYS A 8 -2.901 -5.295 0.333 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.566 -7.814 1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.118 -6.500 3.852 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.704 -6.589 2.821 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.358 -3.835 1.869 1.00 0.00 H new ATOM 135 N GLU A 9 -5.141 -4.908 1.891 1.00 0.00 N ATOM 136 CA GLU A 9 -6.424 -4.118 1.998 1.00 0.00 C ATOM 137 C GLU A 9 -6.254 -2.993 3.043 1.00 0.00 C ATOM 138 O GLU A 9 -7.072 -2.795 3.920 1.00 0.00 O ATOM 139 CB GLU A 9 -7.656 -5.016 2.435 1.00 0.00 C ATOM 140 CG GLU A 9 -7.497 -5.639 3.861 1.00 0.00 C ATOM 141 CD GLU A 9 -8.604 -6.686 4.070 1.00 0.00 C ATOM 142 OE1 GLU A 9 -9.748 -6.267 4.149 1.00 0.00 O ATOM 143 OE2 GLU A 9 -8.247 -7.851 4.135 1.00 0.00 O ATOM 0 H GLU A 9 -4.328 -4.297 1.811 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.629 -3.712 1.007 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.563 -4.412 2.410 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.787 -5.818 1.709 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.515 -6.102 3.963 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.564 -4.862 4.622 1.00 0.00 H new ATOM 150 N LEU A 10 -5.177 -2.262 2.903 1.00 0.00 N ATOM 151 CA LEU A 10 -4.898 -1.140 3.847 1.00 0.00 C ATOM 152 C LEU A 10 -5.363 0.146 3.169 1.00 0.00 C ATOM 153 O LEU A 10 -5.392 0.244 1.957 1.00 0.00 O ATOM 154 CB LEU A 10 -3.374 -1.114 4.147 1.00 0.00 C ATOM 155 CG LEU A 10 -3.003 0.146 5.007 1.00 0.00 C ATOM 156 CD1 LEU A 10 -1.860 -0.196 5.981 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.500 1.279 4.073 1.00 0.00 C ATOM 0 H LEU A 10 -4.477 -2.395 2.173 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.423 -1.255 4.795 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.087 -2.021 4.678 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.814 -1.101 3.212 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.889 0.460 5.559 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.610 0.685 6.573 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.176 -1.001 6.644 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.984 -0.514 5.416 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.242 2.154 4.669 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.619 0.938 3.529 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.285 1.541 3.364 1.00 0.00 H new ATOM 169 N ARG A 11 -5.703 1.093 4.003 1.00 0.00 N ATOM 170 CA ARG A 11 -6.189 2.416 3.521 1.00 0.00 C ATOM 171 C ARG A 11 -5.112 3.472 3.763 1.00 0.00 C ATOM 172 O ARG A 11 -4.487 3.507 4.805 1.00 0.00 O ATOM 173 CB ARG A 11 -7.465 2.752 4.295 1.00 0.00 C ATOM 174 CG ARG A 11 -8.117 4.060 3.785 1.00 0.00 C ATOM 175 CD ARG A 11 -9.355 4.382 4.652 1.00 0.00 C ATOM 176 NE ARG A 11 -10.259 3.189 4.647 1.00 0.00 N ATOM 177 CZ ARG A 11 -10.556 2.560 5.756 1.00 0.00 C ATOM 178 NH1 ARG A 11 -9.656 2.432 6.694 1.00 0.00 N ATOM 179 NH2 ARG A 11 -11.757 2.073 5.896 1.00 0.00 N ATOM 0 H ARG A 11 -5.663 1.001 5.018 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.402 2.391 2.452 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.175 1.930 4.200 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.232 2.851 5.355 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.401 4.880 3.833 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.408 3.952 2.740 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.052 4.624 5.671 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.877 5.255 4.259 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.650 2.860 3.764 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.723 2.822 6.562 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.886 1.942 7.558 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.443 2.186 5.150 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.011 1.579 6.752 1.00 0.00 H new ATOM 193 N SER A 12 -4.948 4.297 2.765 1.00 0.00 N ATOM 194 CA SER A 12 -3.953 5.402 2.794 1.00 0.00 C ATOM 195 C SER A 12 -4.721 6.720 2.707 1.00 0.00 C ATOM 196 O SER A 12 -4.504 7.597 3.517 1.00 0.00 O ATOM 197 CB SER A 12 -3.010 5.238 1.595 1.00 0.00 C ATOM 198 OG SER A 12 -2.216 6.415 1.589 1.00 0.00 O ATOM 0 H SER A 12 -5.485 4.246 1.899 1.00 0.00 H new ATOM 0 HA SER A 12 -3.360 5.388 3.708 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.392 4.346 1.698 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.569 5.134 0.665 1.00 0.00 H new ATOM 0 HG SER A 12 -2.341 6.890 0.741 1.00 0.00 H new ATOM 204 N ALA A 13 -5.575 6.776 1.710 1.00 0.00 N ATOM 205 CA ALA A 13 -6.461 7.950 1.389 1.00 0.00 C ATOM 206 C ALA A 13 -5.771 8.881 0.388 1.00 0.00 C ATOM 207 O ALA A 13 -6.428 9.500 -0.427 1.00 0.00 O ATOM 208 CB ALA A 13 -6.813 8.792 2.650 1.00 0.00 C ATOM 0 H ALA A 13 -5.701 5.999 1.061 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.378 7.534 0.972 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.454 9.626 2.363 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.335 8.165 3.372 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.897 9.176 3.099 1.00 0.00 H new ATOM 214 N ASP A 14 -4.466 8.952 0.491 1.00 0.00 N ATOM 215 CA ASP A 14 -3.655 9.821 -0.415 1.00 0.00 C ATOM 216 C ASP A 14 -2.406 9.077 -0.889 1.00 0.00 C ATOM 217 O ASP A 14 -1.747 8.426 -0.100 1.00 0.00 O ATOM 218 CB ASP A 14 -3.266 11.102 0.373 1.00 0.00 C ATOM 219 CG ASP A 14 -2.326 12.086 -0.375 1.00 0.00 C ATOM 220 OD1 ASP A 14 -2.016 11.871 -1.537 1.00 0.00 O ATOM 221 OD2 ASP A 14 -1.955 13.035 0.294 1.00 0.00 O ATOM 0 H ASP A 14 -3.920 8.434 1.179 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.233 10.089 -1.300 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.179 11.633 0.643 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.784 10.803 1.304 1.00 0.00 H new ATOM 226 N SER A 15 -2.118 9.197 -2.164 1.00 0.00 N ATOM 227 CA SER A 15 -0.918 8.537 -2.779 1.00 0.00 C ATOM 228 C SER A 15 0.280 8.634 -1.808 1.00 0.00 C ATOM 229 O SER A 15 0.937 7.654 -1.524 1.00 0.00 O ATOM 230 CB SER A 15 -0.609 9.247 -4.118 1.00 0.00 C ATOM 231 OG SER A 15 -0.473 10.624 -3.790 1.00 0.00 O ATOM 0 H SER A 15 -2.679 9.739 -2.822 1.00 0.00 H new ATOM 0 HA SER A 15 -1.111 7.481 -2.968 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.304 8.858 -4.568 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.411 9.092 -4.840 1.00 0.00 H new ATOM 0 HG SER A 15 -0.273 11.135 -4.602 1.00 0.00 H new ATOM 237 N SER A 16 0.488 9.850 -1.360 1.00 0.00 N ATOM 238 CA SER A 16 1.571 10.242 -0.400 1.00 0.00 C ATOM 239 C SER A 16 2.002 9.144 0.596 1.00 0.00 C ATOM 240 O SER A 16 3.178 8.977 0.854 1.00 0.00 O ATOM 241 CB SER A 16 1.080 11.488 0.371 1.00 0.00 C ATOM 242 OG SER A 16 2.153 11.874 1.220 1.00 0.00 O ATOM 0 H SER A 16 -0.092 10.639 -1.643 1.00 0.00 H new ATOM 0 HA SER A 16 2.465 10.437 -0.992 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.817 12.293 -0.316 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.186 11.260 0.952 1.00 0.00 H new ATOM 0 HG SER A 16 1.894 12.667 1.735 1.00 0.00 H new ATOM 248 N ASN A 17 1.032 8.429 1.116 1.00 0.00 N ATOM 249 CA ASN A 17 1.310 7.340 2.099 1.00 0.00 C ATOM 250 C ASN A 17 1.221 5.985 1.404 1.00 0.00 C ATOM 251 O ASN A 17 2.033 5.130 1.686 1.00 0.00 O ATOM 252 CB ASN A 17 0.283 7.451 3.258 1.00 0.00 C ATOM 253 CG ASN A 17 0.335 6.211 4.171 1.00 0.00 C ATOM 254 OD1 ASN A 17 -0.086 5.133 3.803 1.00 0.00 O ATOM 255 ND2 ASN A 17 0.846 6.322 5.366 1.00 0.00 N ATOM 0 H ASN A 17 0.045 8.559 0.895 1.00 0.00 H new ATOM 0 HA ASN A 17 2.316 7.437 2.507 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.489 8.346 3.845 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.721 7.562 2.848 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.889 5.509 5.980 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.203 7.222 5.686 1.00 0.00 H new ATOM 262 N LEU A 18 0.258 5.796 0.534 1.00 0.00 N ATOM 263 CA LEU A 18 0.137 4.477 -0.181 1.00 0.00 C ATOM 264 C LEU A 18 1.533 4.061 -0.691 1.00 0.00 C ATOM 265 O LEU A 18 1.922 2.914 -0.593 1.00 0.00 O ATOM 266 CB LEU A 18 -0.862 4.633 -1.361 1.00 0.00 C ATOM 267 CG LEU A 18 -1.162 3.253 -2.020 1.00 0.00 C ATOM 268 CD1 LEU A 18 -1.967 2.353 -1.048 1.00 0.00 C ATOM 269 CD2 LEU A 18 -1.988 3.465 -3.305 1.00 0.00 C ATOM 0 H LEU A 18 -0.447 6.490 0.286 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.237 3.704 0.491 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.790 5.078 -1.001 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.449 5.314 -2.105 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.216 2.768 -2.258 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.168 1.393 -1.523 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.389 2.193 -0.138 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.910 2.839 -0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.198 2.500 -3.766 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.927 3.960 -3.057 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.424 4.085 -4.002 1.00 0.00 H new ATOM 281 N LYS A 19 2.221 5.040 -1.227 1.00 0.00 N ATOM 282 CA LYS A 19 3.601 4.865 -1.772 1.00 0.00 C ATOM 283 C LYS A 19 4.437 4.057 -0.763 1.00 0.00 C ATOM 284 O LYS A 19 4.805 2.922 -1.002 1.00 0.00 O ATOM 285 CB LYS A 19 4.203 6.276 -1.986 1.00 0.00 C ATOM 286 CG LYS A 19 5.702 6.212 -2.387 1.00 0.00 C ATOM 287 CD LYS A 19 6.378 7.585 -2.124 1.00 0.00 C ATOM 288 CE LYS A 19 5.750 8.705 -2.978 1.00 0.00 C ATOM 289 NZ LYS A 19 5.948 8.423 -4.429 1.00 0.00 N ATOM 0 H LYS A 19 1.865 5.992 -1.311 1.00 0.00 H new ATOM 0 HA LYS A 19 3.592 4.325 -2.719 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.642 6.796 -2.762 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.097 6.859 -1.071 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.207 5.433 -1.816 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.795 5.947 -3.440 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.287 7.839 -1.068 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.443 7.514 -2.344 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.685 8.785 -2.758 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.202 9.663 -2.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.691 9.264 -4.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.945 8.185 -4.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.346 7.624 -4.713 1.00 0.00 H new ATOM 303 N THR A 20 4.693 4.709 0.346 1.00 0.00 N ATOM 304 CA THR A 20 5.490 4.091 1.442 1.00 0.00 C ATOM 305 C THR A 20 4.899 2.743 1.862 1.00 0.00 C ATOM 306 O THR A 20 5.648 1.798 2.014 1.00 0.00 O ATOM 307 CB THR A 20 5.535 5.044 2.673 1.00 0.00 C ATOM 308 OG1 THR A 20 4.191 5.195 3.111 1.00 0.00 O ATOM 309 CG2 THR A 20 5.986 6.465 2.285 1.00 0.00 C ATOM 0 H THR A 20 4.376 5.659 0.537 1.00 0.00 H new ATOM 0 HA THR A 20 6.501 3.925 1.069 1.00 0.00 H new ATOM 0 HB THR A 20 6.220 4.625 3.411 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.634 5.490 2.361 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.003 7.097 3.173 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.984 6.424 1.850 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.290 6.882 1.557 1.00 0.00 H new ATOM 317 N HIS A 21 3.596 2.701 2.038 1.00 0.00 N ATOM 318 CA HIS A 21 2.923 1.433 2.449 1.00 0.00 C ATOM 319 C HIS A 21 3.405 0.229 1.622 1.00 0.00 C ATOM 320 O HIS A 21 4.028 -0.667 2.152 1.00 0.00 O ATOM 321 CB HIS A 21 1.381 1.589 2.287 1.00 0.00 C ATOM 322 CG HIS A 21 0.743 0.214 2.508 1.00 0.00 C ATOM 323 ND1 HIS A 21 0.703 -0.401 3.640 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.128 -0.649 1.618 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.122 -1.549 3.493 1.00 0.00 C ATOM 326 NE2 HIS A 21 -0.248 -1.739 2.255 1.00 0.00 N ATOM 0 H HIS A 21 2.971 3.497 1.913 1.00 0.00 H new ATOM 0 HA HIS A 21 3.179 1.244 3.491 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.993 2.310 3.007 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.138 1.967 1.294 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.073 -0.038 4.519 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.021 -0.459 0.565 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.036 -2.258 4.292 1.00 0.00 H new ATOM 334 N ILE A 22 3.104 0.265 0.349 1.00 0.00 N ATOM 335 CA ILE A 22 3.498 -0.837 -0.580 1.00 0.00 C ATOM 336 C ILE A 22 4.984 -1.195 -0.448 1.00 0.00 C ATOM 337 O ILE A 22 5.336 -2.325 -0.184 1.00 0.00 O ATOM 338 CB ILE A 22 3.149 -0.384 -2.031 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.604 -0.156 -2.114 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.556 -1.502 -3.029 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.205 0.475 -3.464 1.00 0.00 C ATOM 0 H ILE A 22 2.591 1.027 -0.094 1.00 0.00 H new ATOM 0 HA ILE A 22 2.949 -1.744 -0.326 1.00 0.00 H new ATOM 0 HB ILE A 22 3.682 0.534 -2.280 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.086 -1.107 -1.987 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.285 0.493 -1.298 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.314 -1.189 -4.045 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.628 -1.686 -2.952 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.013 -2.417 -2.792 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.125 0.621 -3.492 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.705 1.437 -3.578 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.503 -0.187 -4.277 1.00 0.00 H new ATOM 353 N LYS A 23 5.809 -0.205 -0.637 1.00 0.00 N ATOM 354 CA LYS A 23 7.287 -0.394 -0.547 1.00 0.00 C ATOM 355 C LYS A 23 7.780 -1.095 0.737 1.00 0.00 C ATOM 356 O LYS A 23 8.555 -2.027 0.678 1.00 0.00 O ATOM 357 CB LYS A 23 7.915 1.002 -0.674 1.00 0.00 C ATOM 358 CG LYS A 23 9.459 0.933 -0.721 1.00 0.00 C ATOM 359 CD LYS A 23 10.057 2.362 -0.661 1.00 0.00 C ATOM 360 CE LYS A 23 9.776 3.014 0.716 1.00 0.00 C ATOM 361 NZ LYS A 23 10.375 2.187 1.805 1.00 0.00 N ATOM 0 H LYS A 23 5.517 0.748 -0.855 1.00 0.00 H new ATOM 0 HA LYS A 23 7.591 -1.069 -1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.545 1.487 -1.577 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.604 1.619 0.169 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.830 0.339 0.115 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.781 0.433 -1.635 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.132 2.320 -0.837 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.628 2.975 -1.454 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.192 4.021 0.742 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.701 3.109 0.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.618 1.706 2.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.013 1.478 1.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.911 2.800 2.451 1.00 0.00 H new ATOM 375 N THR A 24 7.310 -0.635 1.866 1.00 0.00 N ATOM 376 CA THR A 24 7.727 -1.221 3.181 1.00 0.00 C ATOM 377 C THR A 24 7.031 -2.493 3.670 1.00 0.00 C ATOM 378 O THR A 24 7.670 -3.344 4.257 1.00 0.00 O ATOM 379 CB THR A 24 7.563 -0.104 4.232 1.00 0.00 C ATOM 380 OG1 THR A 24 8.179 1.028 3.636 1.00 0.00 O ATOM 381 CG2 THR A 24 8.416 -0.363 5.488 1.00 0.00 C ATOM 0 H THR A 24 6.644 0.134 1.937 1.00 0.00 H new ATOM 0 HA THR A 24 8.750 -1.567 3.030 1.00 0.00 H new ATOM 0 HB THR A 24 6.512 -0.013 4.506 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.515 1.525 3.114 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.270 0.448 6.201 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.115 -1.306 5.944 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.468 -0.415 5.209 1.00 0.00 H new ATOM 389 N LYS A 25 5.760 -2.597 3.419 1.00 0.00 N ATOM 390 CA LYS A 25 4.983 -3.798 3.861 1.00 0.00 C ATOM 391 C LYS A 25 4.831 -4.858 2.768 1.00 0.00 C ATOM 392 O LYS A 25 4.474 -5.980 3.069 1.00 0.00 O ATOM 393 CB LYS A 25 3.595 -3.325 4.333 1.00 0.00 C ATOM 394 CG LYS A 25 3.762 -2.498 5.630 1.00 0.00 C ATOM 395 CD LYS A 25 2.378 -2.030 6.107 1.00 0.00 C ATOM 396 CE LYS A 25 2.500 -1.296 7.449 1.00 0.00 C ATOM 397 NZ LYS A 25 1.159 -0.824 7.897 1.00 0.00 N ATOM 0 H LYS A 25 5.213 -1.895 2.920 1.00 0.00 H new ATOM 0 HA LYS A 25 5.536 -4.277 4.669 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.119 -2.722 3.560 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.946 -4.182 4.513 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.242 -3.100 6.401 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.408 -1.639 5.448 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.933 -1.370 5.362 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.713 -2.887 6.212 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.929 -1.961 8.198 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.178 -0.448 7.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.251 -0.328 8.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.765 -0.174 7.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.524 -1.640 8.010 1.00 0.00 H new ATOM 411 N HIS A 26 5.100 -4.487 1.542 1.00 0.00 N ATOM 412 CA HIS A 26 4.979 -5.466 0.417 1.00 0.00 C ATOM 413 C HIS A 26 6.273 -5.544 -0.410 1.00 0.00 C ATOM 414 O HIS A 26 6.231 -6.067 -1.502 1.00 0.00 O ATOM 415 CB HIS A 26 3.800 -5.053 -0.500 1.00 0.00 C ATOM 416 CG HIS A 26 2.478 -5.090 0.269 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.034 -6.095 0.953 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.497 -4.126 0.403 1.00 0.00 C ATOM 419 CE1 HIS A 26 0.884 -5.801 1.473 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.518 -4.585 1.152 1.00 0.00 N ATOM 0 H HIS A 26 5.398 -3.550 1.271 1.00 0.00 H new ATOM 0 HA HIS A 26 4.796 -6.452 0.845 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.971 -4.050 -0.891 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.747 -5.724 -1.357 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.529 -3.142 -0.041 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.304 -6.471 2.090 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.338 -4.101 1.423 1.00 0.00 H new ATOM 428 N SER A 27 7.356 -5.029 0.132 1.00 0.00 N ATOM 429 CA SER A 27 8.724 -5.011 -0.508 1.00 0.00 C ATOM 430 C SER A 27 8.875 -5.851 -1.791 1.00 0.00 C ATOM 431 O SER A 27 9.219 -5.344 -2.840 1.00 0.00 O ATOM 432 CB SER A 27 9.747 -5.498 0.544 1.00 0.00 C ATOM 433 OG SER A 27 9.744 -4.515 1.571 1.00 0.00 O ATOM 0 H SER A 27 7.346 -4.591 1.053 1.00 0.00 H new ATOM 0 HA SER A 27 8.896 -3.983 -0.828 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.468 -6.475 0.937 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.739 -5.602 0.105 1.00 0.00 H new ATOM 0 HG SER A 27 9.323 -3.695 1.238 1.00 0.00 H new