USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 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 5 CYS SG : rot 123:sc= -1.63 USER MOD Set 1.2: A 8 CYS SG : rot -116:sc= -2.08 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10.3! C(o=-22!,f=-24!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -8.4! C(o=-27!,f=-22!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -3.51 K(o=-3.5,f=-4.5!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 80:sc= 0.122 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.188 11.046 -2.172 1.00 0.00 N ATOM 45 CA PHE A 3 -8.875 10.486 -2.476 1.00 0.00 C ATOM 46 C PHE A 3 -8.865 8.977 -2.242 1.00 0.00 C ATOM 47 O PHE A 3 -9.062 8.512 -1.117 1.00 0.00 O ATOM 48 CB PHE A 3 -7.791 11.164 -1.629 1.00 0.00 C ATOM 49 CG PHE A 3 -6.467 11.297 -2.336 1.00 0.00 C ATOM 50 CD1 PHE A 3 -6.315 12.178 -3.394 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.376 10.538 -1.941 1.00 0.00 C ATOM 52 CE1 PHE A 3 -5.101 12.299 -4.044 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.161 10.654 -2.586 1.00 0.00 C ATOM 54 CZ PHE A 3 -4.023 11.536 -3.640 1.00 0.00 C ATOM 0 HA PHE A 3 -8.660 10.673 -3.528 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.138 12.155 -1.336 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.648 10.592 -0.712 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.154 12.777 -3.715 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.478 9.847 -1.118 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.996 12.990 -4.867 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.320 10.056 -2.267 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.074 11.629 -4.147 1.00 0.00 H new ATOM 64 N ALA A 4 -8.634 8.219 -3.316 1.00 0.00 N ATOM 65 CA ALA A 4 -8.595 6.768 -3.242 1.00 0.00 C ATOM 66 C ALA A 4 -7.213 6.236 -3.609 1.00 0.00 C ATOM 67 O ALA A 4 -6.585 6.713 -4.556 1.00 0.00 O ATOM 68 CB ALA A 4 -9.659 6.159 -4.144 1.00 0.00 C ATOM 0 H ALA A 4 -8.471 8.595 -4.250 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.805 6.477 -2.213 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.615 5.072 -4.076 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.644 6.503 -3.828 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.481 6.465 -5.175 1.00 0.00 H new ATOM 74 N CYS A 5 -6.743 5.247 -2.846 1.00 0.00 N ATOM 75 CA CYS A 5 -5.432 4.645 -3.076 1.00 0.00 C ATOM 76 C CYS A 5 -5.341 4.031 -4.474 1.00 0.00 C ATOM 77 O CYS A 5 -6.358 3.680 -5.075 1.00 0.00 O ATOM 78 CB CYS A 5 -5.153 3.568 -2.025 1.00 0.00 C ATOM 79 SG CYS A 5 -5.467 4.091 -0.323 1.00 0.00 S ATOM 0 H CYS A 5 -7.255 4.846 -2.060 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.685 5.435 -2.996 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.768 2.695 -2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.113 3.254 -2.110 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.331 3.289 0.225 1.00 0.00 H new ATOM 85 N PRO A 6 -4.113 3.883 -5.006 1.00 0.00 N ATOM 86 CA PRO A 6 -3.893 3.295 -6.335 1.00 0.00 C ATOM 87 C PRO A 6 -4.358 1.837 -6.412 1.00 0.00 C ATOM 88 O PRO A 6 -4.581 1.311 -7.503 1.00 0.00 O ATOM 89 CB PRO A 6 -2.374 3.384 -6.526 1.00 0.00 C ATOM 90 CG PRO A 6 -1.817 3.512 -5.150 1.00 0.00 C ATOM 91 CD PRO A 6 -2.845 4.264 -4.357 1.00 0.00 C ATOM 0 HA PRO A 6 -4.461 3.816 -7.106 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.987 2.497 -7.027 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.104 4.242 -7.142 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.627 2.532 -4.713 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.866 4.045 -5.162 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.829 3.980 -3.305 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.678 5.340 -4.399 1.00 0.00 H new ATOM 99 N GLU A 7 -4.498 1.191 -5.249 1.00 0.00 N ATOM 100 CA GLU A 7 -4.932 -0.201 -5.192 1.00 0.00 C ATOM 101 C GLU A 7 -6.411 -0.315 -4.814 1.00 0.00 C ATOM 102 O GLU A 7 -7.182 -0.959 -5.527 1.00 0.00 O ATOM 103 CB GLU A 7 -4.070 -0.982 -4.196 1.00 0.00 C ATOM 104 CG GLU A 7 -4.548 -2.405 -3.953 1.00 0.00 C ATOM 105 CD GLU A 7 -3.518 -3.251 -3.229 1.00 0.00 C ATOM 106 OE1 GLU A 7 -3.201 -2.931 -2.065 1.00 0.00 O ATOM 107 OE2 GLU A 7 -3.029 -4.232 -3.826 1.00 0.00 O ATOM 0 H GLU A 7 -4.316 1.613 -4.338 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.809 -0.629 -6.187 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.044 -1.011 -4.563 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.054 -0.447 -3.246 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.468 -2.380 -3.369 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.789 -2.871 -4.908 1.00 0.00 H new ATOM 114 N CYS A 8 -6.805 0.298 -3.690 1.00 0.00 N ATOM 115 CA CYS A 8 -8.199 0.231 -3.245 1.00 0.00 C ATOM 116 C CYS A 8 -8.980 1.494 -3.561 1.00 0.00 C ATOM 117 O CYS A 8 -8.422 2.569 -3.784 1.00 0.00 O ATOM 118 CB CYS A 8 -8.306 -0.066 -1.747 1.00 0.00 C ATOM 119 SG CYS A 8 -7.653 1.226 -0.660 1.00 0.00 S ATOM 0 H CYS A 8 -6.188 0.837 -3.082 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.641 -0.592 -3.807 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.354 -0.232 -1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.778 -0.996 -1.538 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.638 0.761 0.006 1.00 0.00 H new ATOM 125 N PRO A 9 -10.308 1.344 -3.570 1.00 0.00 N ATOM 126 CA PRO A 9 -11.251 2.424 -3.844 1.00 0.00 C ATOM 127 C PRO A 9 -11.637 3.224 -2.592 1.00 0.00 C ATOM 128 O PRO A 9 -12.447 4.150 -2.669 1.00 0.00 O ATOM 129 CB PRO A 9 -12.460 1.657 -4.375 1.00 0.00 C ATOM 130 CG PRO A 9 -12.444 0.366 -3.618 1.00 0.00 C ATOM 131 CD PRO A 9 -10.996 0.070 -3.301 1.00 0.00 C ATOM 0 HA PRO A 9 -10.840 3.171 -4.523 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.386 2.207 -4.204 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.383 1.489 -5.449 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -13.032 0.445 -2.704 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.883 -0.436 -4.211 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.869 -0.241 -2.264 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.606 -0.734 -3.925 1.00 0.00 H new ATOM 139 N LYS A 10 -11.066 2.852 -1.441 1.00 0.00 N ATOM 140 CA LYS A 10 -11.360 3.519 -0.174 1.00 0.00 C ATOM 141 C LYS A 10 -11.091 5.018 -0.243 1.00 0.00 C ATOM 142 O LYS A 10 -9.979 5.449 -0.554 1.00 0.00 O ATOM 143 CB LYS A 10 -10.530 2.904 0.957 1.00 0.00 C ATOM 144 CG LYS A 10 -11.218 1.742 1.658 1.00 0.00 C ATOM 145 CD LYS A 10 -11.868 2.179 2.961 1.00 0.00 C ATOM 146 CE LYS A 10 -13.179 2.912 2.715 1.00 0.00 C ATOM 147 NZ LYS A 10 -14.016 2.986 3.945 1.00 0.00 N ATOM 0 H LYS A 10 -10.394 2.088 -1.364 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.422 3.374 0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.578 2.560 0.552 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.303 3.677 1.691 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.974 1.315 0.999 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.490 0.956 1.860 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.051 1.306 3.588 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.185 2.828 3.509 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.969 3.920 2.358 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.736 2.404 1.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.899 3.493 3.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.238 2.024 4.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.495 3.493 4.689 1.00 0.00 H new ATOM 161 N ARG A 11 -12.118 5.804 0.074 1.00 0.00 N ATOM 162 CA ARG A 11 -12.003 7.259 0.079 1.00 0.00 C ATOM 163 C ARG A 11 -11.747 7.748 1.502 1.00 0.00 C ATOM 164 O ARG A 11 -12.563 7.528 2.400 1.00 0.00 O ATOM 165 CB ARG A 11 -13.267 7.914 -0.497 1.00 0.00 C ATOM 166 CG ARG A 11 -14.547 7.559 0.248 1.00 0.00 C ATOM 167 CD ARG A 11 -15.774 8.118 -0.454 1.00 0.00 C ATOM 168 NE ARG A 11 -16.142 7.328 -1.631 1.00 0.00 N ATOM 169 CZ ARG A 11 -16.816 6.174 -1.579 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.201 5.666 -0.410 1.00 0.00 N ATOM 171 NH2 ARG A 11 -17.106 5.528 -2.703 1.00 0.00 N ATOM 0 H ARG A 11 -13.041 5.455 0.331 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.163 7.545 -0.554 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.140 8.997 -0.484 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.373 7.618 -1.541 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.634 6.475 0.328 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.498 7.950 1.264 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -16.611 8.141 0.243 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.582 9.148 -0.755 1.00 0.00 H new ATOM 0 HE ARG A 11 -15.867 7.680 -2.548 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -16.982 6.158 0.457 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -17.715 4.785 -0.381 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -16.815 5.912 -3.602 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -17.620 4.648 -2.667 1.00 0.00 H new ATOM 185 N PHE A 12 -10.604 8.396 1.706 1.00 0.00 N ATOM 186 CA PHE A 12 -10.238 8.899 3.027 1.00 0.00 C ATOM 187 C PHE A 12 -10.706 10.352 3.194 1.00 0.00 C ATOM 188 O PHE A 12 -11.896 10.597 3.391 1.00 0.00 O ATOM 189 CB PHE A 12 -8.721 8.775 3.258 1.00 0.00 C ATOM 190 CG PHE A 12 -8.168 7.371 3.136 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.353 6.622 1.980 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.447 6.807 4.179 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.833 5.345 1.870 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.923 5.531 4.071 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.116 4.799 2.915 1.00 0.00 C ATOM 0 H PHE A 12 -9.917 8.585 0.976 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.739 8.291 3.780 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.206 9.416 2.542 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.488 9.156 4.252 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.910 7.043 1.156 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.293 7.371 5.087 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -7.988 4.775 0.966 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.363 5.107 4.891 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.707 3.803 2.830 1.00 0.00 H new ATOM 205 N MET A 13 -9.775 11.309 3.106 1.00 0.00 N ATOM 206 CA MET A 13 -10.104 12.730 3.241 1.00 0.00 C ATOM 207 C MET A 13 -9.086 13.590 2.492 1.00 0.00 C ATOM 208 O MET A 13 -9.457 14.459 1.701 1.00 0.00 O ATOM 209 CB MET A 13 -10.137 13.143 4.717 1.00 0.00 C ATOM 210 CG MET A 13 -11.133 12.359 5.559 1.00 0.00 C ATOM 211 SD MET A 13 -11.347 13.052 7.209 1.00 0.00 S ATOM 212 CE MET A 13 -12.379 11.800 7.970 1.00 0.00 C ATOM 0 H MET A 13 -8.786 11.123 2.941 1.00 0.00 H new ATOM 0 HA MET A 13 -11.092 12.887 2.808 1.00 0.00 H new ATOM 0 HB2 MET A 13 -9.141 13.017 5.141 1.00 0.00 H new ATOM 0 HB3 MET A 13 -10.379 14.204 4.781 1.00 0.00 H new ATOM 0 HG2 MET A 13 -12.097 12.339 5.050 1.00 0.00 H new ATOM 0 HG3 MET A 13 -10.796 11.326 5.644 1.00 0.00 H new ATOM 0 HE1 MET A 13 -12.599 12.086 8.999 1.00 0.00 H new ATOM 0 HE2 MET A 13 -13.311 11.708 7.412 1.00 0.00 H new ATOM 0 HE3 MET A 13 -11.856 10.844 7.963 1.00 0.00 H new ATOM 222 N ARG A 14 -7.801 13.336 2.752 1.00 0.00 N ATOM 223 CA ARG A 14 -6.716 14.076 2.112 1.00 0.00 C ATOM 224 C ARG A 14 -5.777 13.129 1.368 1.00 0.00 C ATOM 225 O ARG A 14 -5.900 11.909 1.478 1.00 0.00 O ATOM 226 CB ARG A 14 -5.929 14.873 3.156 1.00 0.00 C ATOM 227 CG ARG A 14 -6.755 15.933 3.867 1.00 0.00 C ATOM 228 CD ARG A 14 -6.196 16.241 5.249 1.00 0.00 C ATOM 229 NE ARG A 14 -5.369 17.448 5.254 1.00 0.00 N ATOM 230 CZ ARG A 14 -4.749 17.926 6.336 1.00 0.00 C ATOM 231 NH1 ARG A 14 -4.855 17.302 7.507 1.00 0.00 N ATOM 232 NH2 ARG A 14 -4.018 19.033 6.247 1.00 0.00 N ATOM 0 H ARG A 14 -7.488 12.618 3.406 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.156 14.766 1.392 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.524 14.184 3.897 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.080 15.353 2.669 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.772 16.844 3.269 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.786 15.592 3.958 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.019 16.364 5.953 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.603 15.395 5.596 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.259 17.956 4.376 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.413 16.452 7.583 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.378 17.674 8.328 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.931 19.516 5.353 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.544 19.399 7.073 1.00 0.00 H new ATOM 246 N SER A 15 -4.838 13.699 0.613 1.00 0.00 N ATOM 247 CA SER A 15 -3.876 12.908 -0.147 1.00 0.00 C ATOM 248 C SER A 15 -2.904 12.171 0.776 1.00 0.00 C ATOM 249 O SER A 15 -2.545 11.021 0.515 1.00 0.00 O ATOM 250 CB SER A 15 -3.101 13.806 -1.113 1.00 0.00 C ATOM 251 OG SER A 15 -2.460 14.869 -0.426 1.00 0.00 O ATOM 0 H SER A 15 -4.725 14.708 0.513 1.00 0.00 H new ATOM 0 HA SER A 15 -4.432 12.162 -0.715 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.357 13.214 -1.646 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.782 14.212 -1.861 1.00 0.00 H new ATOM 0 HG SER A 15 -1.971 15.425 -1.068 1.00 0.00 H new ATOM 257 N ASP A 16 -2.484 12.837 1.854 1.00 0.00 N ATOM 258 CA ASP A 16 -1.554 12.235 2.814 1.00 0.00 C ATOM 259 C ASP A 16 -2.243 11.145 3.635 1.00 0.00 C ATOM 260 O ASP A 16 -1.601 10.171 4.037 1.00 0.00 O ATOM 261 CB ASP A 16 -0.952 13.288 3.755 1.00 0.00 C ATOM 262 CG ASP A 16 -0.968 14.693 3.177 1.00 0.00 C ATOM 263 OD1 ASP A 16 -0.035 15.033 2.419 1.00 0.00 O ATOM 264 OD2 ASP A 16 -1.915 15.450 3.481 1.00 0.00 O ATOM 0 H ASP A 16 -2.771 13.788 2.084 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.745 11.787 2.236 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.505 13.283 4.695 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.076 13.011 3.988 1.00 0.00 H new ATOM 269 N HIS A 17 -3.552 11.305 3.875 1.00 0.00 N ATOM 270 CA HIS A 17 -4.323 10.320 4.638 1.00 0.00 C ATOM 271 C HIS A 17 -4.125 8.921 4.058 1.00 0.00 C ATOM 272 O HIS A 17 -4.041 7.938 4.795 1.00 0.00 O ATOM 273 CB HIS A 17 -5.811 10.683 4.637 1.00 0.00 C ATOM 274 CG HIS A 17 -6.166 11.764 5.612 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.412 11.878 6.190 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.429 12.785 6.112 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.426 12.921 7.001 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.235 13.487 6.973 1.00 0.00 N ATOM 0 H HIS A 17 -4.095 12.105 3.552 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.963 10.328 5.667 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.098 11.001 3.635 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.394 9.791 4.868 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.398 13.006 5.877 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.270 13.254 7.587 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -5.958 14.312 7.505 1.00 0.00 H new ATOM 287 N LEU A 18 -4.020 8.849 2.729 1.00 0.00 N ATOM 288 CA LEU A 18 -3.796 7.585 2.037 1.00 0.00 C ATOM 289 C LEU A 18 -2.314 7.284 2.001 1.00 0.00 C ATOM 290 O LEU A 18 -1.903 6.163 2.246 1.00 0.00 O ATOM 291 CB LEU A 18 -4.303 7.647 0.605 1.00 0.00 C ATOM 292 CG LEU A 18 -5.809 7.777 0.430 1.00 0.00 C ATOM 293 CD1 LEU A 18 -6.321 9.069 1.046 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.149 7.722 -1.043 1.00 0.00 C ATOM 0 H LEU A 18 -4.087 9.658 2.111 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.337 6.807 2.576 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.826 8.493 0.109 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.974 6.747 0.086 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.296 6.949 0.946 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.400 9.136 0.906 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.092 9.080 2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.839 9.919 0.562 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.227 7.815 -1.171 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.650 8.540 -1.562 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.815 6.771 -1.458 1.00 0.00 H new ATOM 306 N SER A 19 -1.522 8.307 1.675 1.00 0.00 N ATOM 307 CA SER A 19 -0.065 8.177 1.593 1.00 0.00 C ATOM 308 C SER A 19 0.493 7.325 2.739 1.00 0.00 C ATOM 309 O SER A 19 1.417 6.533 2.538 1.00 0.00 O ATOM 310 CB SER A 19 0.588 9.565 1.597 1.00 0.00 C ATOM 311 OG SER A 19 2.001 9.470 1.662 1.00 0.00 O ATOM 0 H SER A 19 -1.868 9.242 1.462 1.00 0.00 H new ATOM 0 HA SER A 19 0.173 7.669 0.658 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.299 10.108 0.697 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.221 10.140 2.447 1.00 0.00 H new ATOM 0 HG SER A 19 2.390 10.370 1.661 1.00 0.00 H new ATOM 317 N LYS A 20 -0.082 7.481 3.931 1.00 0.00 N ATOM 318 CA LYS A 20 0.345 6.717 5.101 1.00 0.00 C ATOM 319 C LYS A 20 -0.305 5.329 5.116 1.00 0.00 C ATOM 320 O LYS A 20 0.289 4.365 5.602 1.00 0.00 O ATOM 321 CB LYS A 20 -0.008 7.479 6.382 1.00 0.00 C ATOM 322 CG LYS A 20 0.548 6.846 7.650 1.00 0.00 C ATOM 323 CD LYS A 20 -0.496 6.799 8.755 1.00 0.00 C ATOM 324 CE LYS A 20 -1.543 5.726 8.493 1.00 0.00 C ATOM 325 NZ LYS A 20 -1.146 4.408 9.061 1.00 0.00 N ATOM 0 H LYS A 20 -0.847 8.132 4.111 1.00 0.00 H new ATOM 0 HA LYS A 20 1.426 6.586 5.049 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.368 8.499 6.302 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.093 7.545 6.466 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.894 5.836 7.432 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.414 7.413 7.991 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.007 6.605 9.710 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.983 7.771 8.837 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.495 6.035 8.925 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.698 5.626 7.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.887 3.706 8.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.251 4.100 8.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.023 4.496 10.090 1.00 0.00 H new ATOM 339 N HIS A 21 -1.526 5.234 4.576 1.00 0.00 N ATOM 340 CA HIS A 21 -2.255 3.966 4.525 1.00 0.00 C ATOM 341 C HIS A 21 -1.802 3.098 3.342 1.00 0.00 C ATOM 342 O HIS A 21 -1.860 1.881 3.419 1.00 0.00 O ATOM 343 CB HIS A 21 -3.769 4.232 4.459 1.00 0.00 C ATOM 344 CG HIS A 21 -4.567 3.172 3.750 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.538 2.404 4.355 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.544 2.789 2.450 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.067 1.600 3.419 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.499 1.796 2.243 1.00 0.00 N ATOM 0 H HIS A 21 -2.028 6.023 4.168 1.00 0.00 H new ATOM 0 HA HIS A 21 -2.032 3.411 5.436 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -4.150 4.334 5.475 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.934 5.186 3.959 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.807 2.440 5.338 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.888 3.191 1.693 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.855 0.885 3.604 1.00 0.00 H new ATOM 356 N ILE A 22 -1.368 3.720 2.246 1.00 0.00 N ATOM 357 CA ILE A 22 -0.928 2.962 1.070 1.00 0.00 C ATOM 358 C ILE A 22 0.340 2.173 1.348 1.00 0.00 C ATOM 359 O ILE A 22 0.449 1.016 0.962 1.00 0.00 O ATOM 360 CB ILE A 22 -0.705 3.841 -0.182 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.152 5.210 0.190 1.00 0.00 C ATOM 362 CG2 ILE A 22 -1.999 3.986 -0.972 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.163 5.536 -0.487 1.00 0.00 C ATOM 0 H ILE A 22 -1.311 4.733 2.146 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.749 2.277 0.858 1.00 0.00 H new ATOM 0 HB ILE A 22 0.034 3.342 -0.809 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.885 5.973 -0.072 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.016 5.257 1.271 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.822 4.608 -1.849 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.344 3.002 -1.289 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.758 4.452 -0.344 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.497 6.526 -0.176 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.911 4.795 -0.205 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.029 5.522 -1.569 1.00 0.00 H new ATOM 375 N THR A 23 1.298 2.794 2.012 1.00 0.00 N ATOM 376 CA THR A 23 2.559 2.123 2.329 1.00 0.00 C ATOM 377 C THR A 23 2.338 0.806 3.094 1.00 0.00 C ATOM 378 O THR A 23 3.190 -0.080 3.064 1.00 0.00 O ATOM 379 CB THR A 23 3.479 3.058 3.124 1.00 0.00 C ATOM 380 OG1 THR A 23 3.640 4.294 2.449 1.00 0.00 O ATOM 381 CG2 THR A 23 4.860 2.486 3.365 1.00 0.00 C ATOM 0 H THR A 23 1.234 3.757 2.343 1.00 0.00 H new ATOM 0 HA THR A 23 3.039 1.871 1.383 1.00 0.00 H new ATOM 0 HB THR A 23 2.988 3.191 4.088 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.861 4.864 2.620 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.456 3.201 3.933 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.776 1.556 3.928 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.344 2.289 2.409 1.00 0.00 H new ATOM 389 N LEU A 24 1.190 0.678 3.760 1.00 0.00 N ATOM 390 CA LEU A 24 0.855 -0.539 4.505 1.00 0.00 C ATOM 391 C LEU A 24 -0.201 -1.356 3.756 1.00 0.00 C ATOM 392 O LEU A 24 -0.132 -2.583 3.713 1.00 0.00 O ATOM 393 CB LEU A 24 0.330 -0.187 5.897 1.00 0.00 C ATOM 394 CG LEU A 24 -0.822 0.810 5.887 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.164 0.102 6.006 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.658 1.847 6.984 1.00 0.00 C ATOM 0 H LEU A 24 0.474 1.403 3.800 1.00 0.00 H new ATOM 0 HA LEU A 24 1.763 -1.134 4.603 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.003 -1.101 6.393 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.147 0.223 6.490 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.801 1.329 4.928 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.967 0.839 5.996 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.290 -0.583 5.167 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.198 -0.459 6.940 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.494 2.545 6.953 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.636 1.350 7.954 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.274 2.391 6.834 1.00 0.00 H new ATOM 408 N HIS A 25 -1.186 -0.661 3.180 1.00 0.00 N ATOM 409 CA HIS A 25 -2.267 -1.312 2.445 1.00 0.00 C ATOM 410 C HIS A 25 -1.798 -1.790 1.071 1.00 0.00 C ATOM 411 O HIS A 25 -2.299 -2.792 0.560 1.00 0.00 O ATOM 412 CB HIS A 25 -3.484 -0.366 2.326 1.00 0.00 C ATOM 413 CG HIS A 25 -3.969 -0.124 0.926 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.744 0.922 0.087 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.817 -0.975 0.254 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.446 0.718 -1.089 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.078 -0.432 -0.940 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.254 0.356 3.211 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.575 -2.195 3.005 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.305 -0.780 2.912 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.224 0.593 2.775 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.203 -1.913 0.625 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.471 1.367 -1.952 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.686 -0.851 -1.644 1.00 0.00 H new ATOM 425 N GLU A 26 -0.829 -1.085 0.486 1.00 0.00 N ATOM 426 CA GLU A 26 -0.294 -1.458 -0.816 1.00 0.00 C ATOM 427 C GLU A 26 0.876 -2.430 -0.663 1.00 0.00 C ATOM 428 O GLU A 26 1.240 -3.123 -1.615 1.00 0.00 O ATOM 429 CB GLU A 26 0.153 -0.208 -1.584 1.00 0.00 C ATOM 430 CG GLU A 26 0.635 -0.490 -2.998 1.00 0.00 C ATOM 431 CD GLU A 26 -0.500 -0.802 -3.954 1.00 0.00 C ATOM 432 OE1 GLU A 26 -1.057 0.148 -4.544 1.00 0.00 O ATOM 433 OE2 GLU A 26 -0.831 -1.996 -4.113 1.00 0.00 O ATOM 0 H GLU A 26 -0.402 -0.254 0.896 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.082 -1.956 -1.380 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.679 0.495 -1.628 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.954 0.280 -1.029 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.188 0.373 -3.367 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.330 -1.330 -2.980 1.00 0.00 H new