USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 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 46:sc= -1.62 USER MOD Set 1.2: A 8 CYS SG : rot 180:sc= -2.59 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10.6! C(o=-24!,f=-26!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -9.21! C(o=-27!,f=-24!) 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 31:sc= 0.741 USER MOD Single : A 17 HIS : no HD1:sc= -2.21 X(o=-2.2,f=-2.3) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -146:sc= 0.211 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 80:sc= 0.15 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.454 10.999 -2.775 1.00 0.00 N ATOM 45 CA PHE A 3 -9.137 10.427 -3.054 1.00 0.00 C ATOM 46 C PHE A 3 -9.076 8.958 -2.645 1.00 0.00 C ATOM 47 O PHE A 3 -9.288 8.618 -1.479 1.00 0.00 O ATOM 48 CB PHE A 3 -8.037 11.218 -2.335 1.00 0.00 C ATOM 49 CG PHE A 3 -6.640 10.843 -2.761 1.00 0.00 C ATOM 50 CD1 PHE A 3 -6.370 10.451 -4.065 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.598 10.876 -1.850 1.00 0.00 C ATOM 52 CE1 PHE A 3 -5.088 10.098 -4.446 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.314 10.524 -2.225 1.00 0.00 C ATOM 54 CZ PHE A 3 -4.060 10.133 -3.524 1.00 0.00 C ATOM 0 HA PHE A 3 -8.971 10.492 -4.129 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.189 12.282 -2.517 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.133 11.062 -1.261 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.170 10.421 -4.790 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.790 11.181 -0.832 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.891 9.795 -5.464 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.512 10.555 -1.503 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.059 9.855 -3.819 1.00 0.00 H new ATOM 64 N ALA A 4 -8.782 8.093 -3.616 1.00 0.00 N ATOM 65 CA ALA A 4 -8.687 6.665 -3.373 1.00 0.00 C ATOM 66 C ALA A 4 -7.296 6.139 -3.715 1.00 0.00 C ATOM 67 O ALA A 4 -6.672 6.588 -4.679 1.00 0.00 O ATOM 68 CB ALA A 4 -9.750 5.919 -4.169 1.00 0.00 C ATOM 0 H ALA A 4 -8.605 8.365 -4.583 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.859 6.492 -2.311 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.665 4.850 -3.976 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.739 6.265 -3.869 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.607 6.108 -5.233 1.00 0.00 H new ATOM 74 N CYS A 5 -6.816 5.185 -2.916 1.00 0.00 N ATOM 75 CA CYS A 5 -5.498 4.591 -3.127 1.00 0.00 C ATOM 76 C CYS A 5 -5.405 3.910 -4.492 1.00 0.00 C ATOM 77 O CYS A 5 -6.419 3.502 -5.062 1.00 0.00 O ATOM 78 CB CYS A 5 -5.195 3.568 -2.029 1.00 0.00 C ATOM 79 SG CYS A 5 -5.479 4.175 -0.351 1.00 0.00 S ATOM 0 H CYS A 5 -7.323 4.807 -2.115 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.765 5.397 -3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.811 2.684 -2.192 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.155 3.253 -2.118 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.623 4.791 -0.300 1.00 0.00 H new ATOM 85 N PRO A 6 -4.179 3.773 -5.034 1.00 0.00 N ATOM 86 CA PRO A 6 -3.956 3.126 -6.335 1.00 0.00 C ATOM 87 C PRO A 6 -4.357 1.646 -6.342 1.00 0.00 C ATOM 88 O PRO A 6 -4.461 1.034 -7.406 1.00 0.00 O ATOM 89 CB PRO A 6 -2.445 3.268 -6.557 1.00 0.00 C ATOM 90 CG PRO A 6 -1.870 3.488 -5.200 1.00 0.00 C ATOM 91 CD PRO A 6 -2.918 4.225 -4.419 1.00 0.00 C ATOM 0 HA PRO A 6 -4.563 3.585 -7.116 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.029 2.373 -7.021 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.221 4.104 -7.220 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.623 2.540 -4.723 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.948 4.066 -5.257 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.877 3.978 -3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.795 5.305 -4.500 1.00 0.00 H new ATOM 99 N GLU A 7 -4.573 1.074 -5.151 1.00 0.00 N ATOM 100 CA GLU A 7 -4.953 -0.330 -5.032 1.00 0.00 C ATOM 101 C GLU A 7 -6.421 -0.484 -4.630 1.00 0.00 C ATOM 102 O GLU A 7 -7.159 -1.242 -5.262 1.00 0.00 O ATOM 103 CB GLU A 7 -4.055 -1.033 -4.010 1.00 0.00 C ATOM 104 CG GLU A 7 -2.856 -1.737 -4.631 1.00 0.00 C ATOM 105 CD GLU A 7 -2.054 -0.835 -5.552 1.00 0.00 C ATOM 106 OE1 GLU A 7 -1.564 0.212 -5.079 1.00 0.00 O ATOM 107 OE2 GLU A 7 -1.917 -1.175 -6.745 1.00 0.00 O ATOM 0 H GLU A 7 -4.490 1.565 -4.261 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.823 -0.794 -6.010 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.700 -0.299 -3.286 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.648 -1.763 -3.459 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.207 -2.107 -3.837 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.201 -2.606 -5.192 1.00 0.00 H new ATOM 114 N CYS A 8 -6.842 0.223 -3.575 1.00 0.00 N ATOM 115 CA CYS A 8 -8.224 0.132 -3.105 1.00 0.00 C ATOM 116 C CYS A 8 -9.053 1.352 -3.468 1.00 0.00 C ATOM 117 O CYS A 8 -8.534 2.424 -3.777 1.00 0.00 O ATOM 118 CB CYS A 8 -8.289 -0.089 -1.593 1.00 0.00 C ATOM 119 SG CYS A 8 -7.650 1.278 -0.594 1.00 0.00 S ATOM 0 H CYS A 8 -6.251 0.857 -3.037 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.651 -0.730 -3.617 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.326 -0.271 -1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.729 -0.991 -1.348 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.756 0.980 0.667 1.00 0.00 H new ATOM 125 N PRO A 9 -10.378 1.168 -3.417 1.00 0.00 N ATOM 126 CA PRO A 9 -11.357 2.206 -3.722 1.00 0.00 C ATOM 127 C PRO A 9 -11.700 3.094 -2.517 1.00 0.00 C ATOM 128 O PRO A 9 -12.514 4.012 -2.632 1.00 0.00 O ATOM 129 CB PRO A 9 -12.574 1.382 -4.139 1.00 0.00 C ATOM 130 CG PRO A 9 -12.489 0.139 -3.310 1.00 0.00 C ATOM 131 CD PRO A 9 -11.021 -0.104 -3.046 1.00 0.00 C ATOM 0 HA PRO A 9 -10.993 2.907 -4.473 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.502 1.922 -3.950 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.550 1.151 -5.204 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -13.036 0.259 -2.375 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.934 -0.707 -3.834 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.839 -0.353 -2.001 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.640 -0.933 -3.642 1.00 0.00 H new ATOM 139 N LYS A 10 -11.083 2.811 -1.362 1.00 0.00 N ATOM 140 CA LYS A 10 -11.330 3.575 -0.140 1.00 0.00 C ATOM 141 C LYS A 10 -11.122 5.070 -0.356 1.00 0.00 C ATOM 142 O LYS A 10 -10.056 5.502 -0.795 1.00 0.00 O ATOM 143 CB LYS A 10 -10.416 3.090 0.988 1.00 0.00 C ATOM 144 CG LYS A 10 -10.970 1.899 1.757 1.00 0.00 C ATOM 145 CD LYS A 10 -11.790 2.342 2.959 1.00 0.00 C ATOM 146 CE LYS A 10 -11.289 1.707 4.249 1.00 0.00 C ATOM 147 NZ LYS A 10 -11.680 0.273 4.358 1.00 0.00 N ATOM 0 H LYS A 10 -10.407 2.055 -1.252 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.371 3.412 0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.447 2.821 0.568 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.245 3.912 1.683 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.590 1.294 1.095 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.148 1.266 2.090 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.748 3.428 3.048 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.835 2.075 2.804 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.203 1.791 4.296 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.688 2.257 5.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.318 -0.119 5.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.717 0.194 4.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.278 -0.258 3.559 1.00 0.00 H new ATOM 161 N ARG A 11 -12.148 5.852 -0.027 1.00 0.00 N ATOM 162 CA ARG A 11 -12.085 7.305 -0.163 1.00 0.00 C ATOM 163 C ARG A 11 -11.700 7.943 1.169 1.00 0.00 C ATOM 164 O ARG A 11 -12.427 7.827 2.158 1.00 0.00 O ATOM 165 CB ARG A 11 -13.424 7.870 -0.659 1.00 0.00 C ATOM 166 CG ARG A 11 -14.638 7.366 0.112 1.00 0.00 C ATOM 167 CD ARG A 11 -15.672 8.466 0.308 1.00 0.00 C ATOM 168 NE ARG A 11 -16.414 8.753 -0.922 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.458 9.585 -0.987 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.887 10.220 0.101 1.00 0.00 N ATOM 171 NH2 ARG A 11 -18.076 9.781 -2.148 1.00 0.00 N ATOM 0 H ARG A 11 -13.035 5.503 0.336 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.322 7.545 -0.903 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.393 8.958 -0.595 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.545 7.616 -1.712 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -15.090 6.532 -0.425 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.321 6.986 1.083 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -16.370 8.171 1.091 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.174 9.373 0.650 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.116 8.290 -1.781 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.418 10.074 0.995 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -18.685 10.853 0.041 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -17.753 9.297 -2.986 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -18.873 10.415 -2.201 1.00 0.00 H new ATOM 185 N PHE A 12 -10.549 8.611 1.190 1.00 0.00 N ATOM 186 CA PHE A 12 -10.062 9.264 2.404 1.00 0.00 C ATOM 187 C PHE A 12 -10.423 10.751 2.392 1.00 0.00 C ATOM 188 O PHE A 12 -11.150 11.214 1.511 1.00 0.00 O ATOM 189 CB PHE A 12 -8.542 9.105 2.541 1.00 0.00 C ATOM 190 CG PHE A 12 -8.035 7.678 2.531 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.313 6.820 1.474 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.254 7.206 3.576 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.826 5.524 1.466 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.761 5.914 3.569 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.047 5.070 2.514 1.00 0.00 C ATOM 0 H PHE A 12 -9.936 8.715 0.381 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.542 8.784 3.257 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.062 9.649 1.727 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.226 9.578 3.471 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.916 7.168 0.649 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.028 7.857 4.407 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.055 4.867 0.640 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.152 5.565 4.389 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.664 4.060 2.508 1.00 0.00 H new ATOM 205 N MET A 13 -9.912 11.497 3.373 1.00 0.00 N ATOM 206 CA MET A 13 -10.183 12.929 3.474 1.00 0.00 C ATOM 207 C MET A 13 -9.059 13.767 2.859 1.00 0.00 C ATOM 208 O MET A 13 -9.321 14.810 2.255 1.00 0.00 O ATOM 209 CB MET A 13 -10.382 13.328 4.939 1.00 0.00 C ATOM 210 CG MET A 13 -11.772 13.018 5.470 1.00 0.00 C ATOM 211 SD MET A 13 -12.435 14.346 6.495 1.00 0.00 S ATOM 212 CE MET A 13 -13.407 15.249 5.291 1.00 0.00 C ATOM 0 H MET A 13 -9.308 11.131 4.109 1.00 0.00 H new ATOM 0 HA MET A 13 -11.096 13.128 2.912 1.00 0.00 H new ATOM 0 HB2 MET A 13 -9.644 12.810 5.552 1.00 0.00 H new ATOM 0 HB3 MET A 13 -10.191 14.396 5.045 1.00 0.00 H new ATOM 0 HG2 MET A 13 -12.446 12.840 4.632 1.00 0.00 H new ATOM 0 HG3 MET A 13 -11.737 12.097 6.052 1.00 0.00 H new ATOM 0 HE1 MET A 13 -13.882 16.103 5.774 1.00 0.00 H new ATOM 0 HE2 MET A 13 -12.758 15.600 4.489 1.00 0.00 H new ATOM 0 HE3 MET A 13 -14.173 14.594 4.877 1.00 0.00 H new ATOM 222 N ARG A 14 -7.812 13.318 3.021 1.00 0.00 N ATOM 223 CA ARG A 14 -6.657 14.045 2.486 1.00 0.00 C ATOM 224 C ARG A 14 -5.655 13.098 1.831 1.00 0.00 C ATOM 225 O ARG A 14 -5.650 11.901 2.107 1.00 0.00 O ATOM 226 CB ARG A 14 -5.967 14.838 3.600 1.00 0.00 C ATOM 227 CG ARG A 14 -6.813 15.972 4.156 1.00 0.00 C ATOM 228 CD ARG A 14 -7.570 15.543 5.404 1.00 0.00 C ATOM 229 NE ARG A 14 -7.070 16.210 6.606 1.00 0.00 N ATOM 230 CZ ARG A 14 -7.433 17.439 6.987 1.00 0.00 C ATOM 231 NH1 ARG A 14 -8.296 18.147 6.262 1.00 0.00 N ATOM 232 NH2 ARG A 14 -6.925 17.963 8.097 1.00 0.00 N ATOM 0 H ARG A 14 -7.576 12.458 3.516 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.024 14.733 1.724 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.708 14.158 4.411 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.032 15.248 3.217 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.173 16.823 4.392 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.520 16.306 3.397 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.630 15.767 5.280 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.484 14.463 5.527 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.403 15.706 7.190 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.687 17.753 5.406 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.566 19.084 6.562 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.260 17.428 8.656 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.200 18.900 8.391 1.00 0.00 H new ATOM 246 N SER A 15 -4.804 13.653 0.967 1.00 0.00 N ATOM 247 CA SER A 15 -3.787 12.866 0.268 1.00 0.00 C ATOM 248 C SER A 15 -2.884 12.123 1.253 1.00 0.00 C ATOM 249 O SER A 15 -2.570 10.949 1.048 1.00 0.00 O ATOM 250 CB SER A 15 -2.941 13.770 -0.634 1.00 0.00 C ATOM 251 OG SER A 15 -2.275 13.016 -1.633 1.00 0.00 O ATOM 0 H SER A 15 -4.799 14.646 0.734 1.00 0.00 H new ATOM 0 HA SER A 15 -4.303 12.127 -0.345 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.579 14.519 -1.104 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.209 14.307 -0.031 1.00 0.00 H new ATOM 0 HG SER A 15 -2.820 12.238 -1.874 1.00 0.00 H new ATOM 257 N ASP A 16 -2.474 12.810 2.322 1.00 0.00 N ATOM 258 CA ASP A 16 -1.611 12.208 3.341 1.00 0.00 C ATOM 259 C ASP A 16 -2.305 11.034 4.032 1.00 0.00 C ATOM 260 O ASP A 16 -1.652 10.055 4.400 1.00 0.00 O ATOM 261 CB ASP A 16 -1.165 13.247 4.378 1.00 0.00 C ATOM 262 CG ASP A 16 -2.296 14.148 4.848 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.667 15.078 4.102 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.805 13.926 5.966 1.00 0.00 O ATOM 0 H ASP A 16 -2.725 13.782 2.504 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.724 11.831 2.832 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.738 12.732 5.238 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.373 13.862 3.950 1.00 0.00 H new ATOM 269 N HIS A 17 -3.632 11.125 4.192 1.00 0.00 N ATOM 270 CA HIS A 17 -4.404 10.051 4.822 1.00 0.00 C ATOM 271 C HIS A 17 -4.172 8.727 4.091 1.00 0.00 C ATOM 272 O HIS A 17 -4.197 7.658 4.703 1.00 0.00 O ATOM 273 CB HIS A 17 -5.901 10.386 4.831 1.00 0.00 C ATOM 274 CG HIS A 17 -6.288 11.407 5.858 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.588 11.598 6.275 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.539 12.294 6.556 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.622 12.559 7.181 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.391 12.996 7.371 1.00 0.00 N ATOM 0 H HIS A 17 -4.188 11.927 3.895 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.064 9.953 5.853 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.188 10.750 3.845 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.467 9.472 5.010 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.469 12.425 6.484 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.507 12.925 7.681 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.118 13.735 8.018 1.00 0.00 H new ATOM 287 N LEU A 18 -3.923 8.813 2.780 1.00 0.00 N ATOM 288 CA LEU A 18 -3.657 7.635 1.964 1.00 0.00 C ATOM 289 C LEU A 18 -2.174 7.343 1.950 1.00 0.00 C ATOM 290 O LEU A 18 -1.765 6.230 2.216 1.00 0.00 O ATOM 291 CB LEU A 18 -4.110 7.841 0.525 1.00 0.00 C ATOM 292 CG LEU A 18 -5.593 8.108 0.327 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.941 9.512 0.779 1.00 0.00 C ATOM 294 CD2 LEU A 18 -5.963 7.904 -1.129 1.00 0.00 C ATOM 0 H LEU A 18 -3.901 9.693 2.264 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.212 6.804 2.401 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.551 8.677 0.105 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.840 6.956 -0.051 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.165 7.406 0.933 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.006 9.688 0.631 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.698 9.625 1.836 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.369 10.234 0.196 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.027 8.097 -1.264 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.388 8.591 -1.750 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.740 6.878 -1.421 1.00 0.00 H new ATOM 306 N SER A 19 -1.379 8.358 1.615 1.00 0.00 N ATOM 307 CA SER A 19 0.076 8.220 1.544 1.00 0.00 C ATOM 308 C SER A 19 0.625 7.355 2.686 1.00 0.00 C ATOM 309 O SER A 19 1.517 6.533 2.473 1.00 0.00 O ATOM 310 CB SER A 19 0.746 9.599 1.554 1.00 0.00 C ATOM 311 OG SER A 19 2.159 9.485 1.545 1.00 0.00 O ATOM 0 H SER A 19 -1.721 9.292 1.387 1.00 0.00 H new ATOM 0 HA SER A 19 0.310 7.716 0.606 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.420 10.171 0.685 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.429 10.153 2.438 1.00 0.00 H new ATOM 0 HG SER A 19 2.559 10.379 1.550 1.00 0.00 H new ATOM 317 N LYS A 20 0.074 7.531 3.886 1.00 0.00 N ATOM 318 CA LYS A 20 0.497 6.750 5.046 1.00 0.00 C ATOM 319 C LYS A 20 -0.178 5.376 5.049 1.00 0.00 C ATOM 320 O LYS A 20 0.416 4.386 5.479 1.00 0.00 O ATOM 321 CB LYS A 20 0.158 7.497 6.340 1.00 0.00 C ATOM 322 CG LYS A 20 1.351 7.697 7.264 1.00 0.00 C ATOM 323 CD LYS A 20 1.800 6.386 7.894 1.00 0.00 C ATOM 324 CE LYS A 20 0.843 5.933 8.989 1.00 0.00 C ATOM 325 NZ LYS A 20 0.161 4.656 8.639 1.00 0.00 N ATOM 0 H LYS A 20 -0.665 8.207 4.080 1.00 0.00 H new ATOM 0 HA LYS A 20 1.576 6.609 4.986 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.261 8.471 6.087 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.616 6.946 6.875 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.177 8.133 6.703 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.089 8.407 8.048 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.865 5.616 7.125 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.800 6.506 8.311 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.393 5.807 9.922 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.096 6.708 9.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.804 4.660 9.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.119 4.557 7.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.692 3.857 9.041 1.00 0.00 H new ATOM 339 N HIS A 21 -1.420 5.328 4.561 1.00 0.00 N ATOM 340 CA HIS A 21 -2.187 4.085 4.501 1.00 0.00 C ATOM 341 C HIS A 21 -1.746 3.202 3.325 1.00 0.00 C ATOM 342 O HIS A 21 -1.780 1.986 3.428 1.00 0.00 O ATOM 343 CB HIS A 21 -3.691 4.404 4.406 1.00 0.00 C ATOM 344 CG HIS A 21 -4.522 3.365 3.698 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.603 2.724 4.264 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.430 2.888 2.431 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.123 1.900 3.341 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.449 1.964 2.208 1.00 0.00 N ATOM 0 H HIS A 21 -1.917 6.142 4.200 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.996 3.524 5.416 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -4.083 4.535 5.415 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.813 5.357 3.891 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.947 2.853 5.216 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.683 3.179 1.708 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.982 1.266 3.504 1.00 0.00 H new ATOM 356 N ILE A 22 -1.359 3.813 2.205 1.00 0.00 N ATOM 357 CA ILE A 22 -0.948 3.046 1.024 1.00 0.00 C ATOM 358 C ILE A 22 0.316 2.239 1.269 1.00 0.00 C ATOM 359 O ILE A 22 0.377 1.072 0.912 1.00 0.00 O ATOM 360 CB ILE A 22 -0.751 3.922 -0.236 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.168 5.286 0.116 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.066 4.086 -0.982 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.142 5.584 -0.582 1.00 0.00 C ATOM 0 H ILE A 22 -1.321 4.826 2.089 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.778 2.364 0.838 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.038 3.412 -0.884 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.892 6.059 -0.143 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.016 5.340 1.194 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.908 4.705 -1.865 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.436 3.107 -1.286 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.797 4.564 -0.330 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.497 6.570 -0.284 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.881 4.833 -0.304 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.992 5.563 -1.661 1.00 0.00 H new ATOM 375 N THR A 23 1.322 2.857 1.867 1.00 0.00 N ATOM 376 CA THR A 23 2.583 2.163 2.141 1.00 0.00 C ATOM 377 C THR A 23 2.361 0.832 2.876 1.00 0.00 C ATOM 378 O THR A 23 3.158 -0.095 2.732 1.00 0.00 O ATOM 379 CB THR A 23 3.530 3.067 2.939 1.00 0.00 C ATOM 380 OG1 THR A 23 3.729 4.303 2.272 1.00 0.00 O ATOM 381 CG2 THR A 23 4.893 2.450 3.177 1.00 0.00 C ATOM 0 H THR A 23 1.297 3.830 2.172 1.00 0.00 H new ATOM 0 HA THR A 23 3.042 1.930 1.180 1.00 0.00 H new ATOM 0 HB THR A 23 3.042 3.212 3.903 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.965 4.893 2.441 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.512 3.143 3.747 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.779 1.521 3.736 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.370 2.241 2.219 1.00 0.00 H new ATOM 389 N LEU A 24 1.272 0.736 3.640 1.00 0.00 N ATOM 390 CA LEU A 24 0.944 -0.493 4.368 1.00 0.00 C ATOM 391 C LEU A 24 -0.159 -1.264 3.645 1.00 0.00 C ATOM 392 O LEU A 24 -0.079 -2.481 3.505 1.00 0.00 O ATOM 393 CB LEU A 24 0.488 -0.174 5.793 1.00 0.00 C ATOM 394 CG LEU A 24 -0.674 0.807 5.855 1.00 0.00 C ATOM 395 CD1 LEU A 24 -1.999 0.086 6.061 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.449 1.853 6.936 1.00 0.00 C ATOM 0 H LEU A 24 0.602 1.494 3.771 1.00 0.00 H new ATOM 0 HA LEU A 24 1.844 -1.106 4.412 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.198 -1.100 6.289 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.329 0.236 6.352 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.723 1.320 4.895 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.808 0.816 6.101 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.171 -0.602 5.233 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.968 -0.472 6.997 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.294 2.541 6.958 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.356 1.361 7.904 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.464 2.408 6.721 1.00 0.00 H new ATOM 408 N HIS A 25 -1.188 -0.542 3.183 1.00 0.00 N ATOM 409 CA HIS A 25 -2.304 -1.158 2.468 1.00 0.00 C ATOM 410 C HIS A 25 -1.827 -1.740 1.138 1.00 0.00 C ATOM 411 O HIS A 25 -2.379 -2.730 0.656 1.00 0.00 O ATOM 412 CB HIS A 25 -3.462 -0.153 2.282 1.00 0.00 C ATOM 413 CG HIS A 25 -3.944 0.023 0.875 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.747 1.048 0.003 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.775 -0.867 0.235 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.452 0.791 -1.161 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.055 -0.369 -0.973 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.267 0.469 3.294 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.693 -1.982 3.066 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.302 -0.475 2.898 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.142 0.817 2.662 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.137 -1.802 0.637 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.499 1.413 -2.043 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.656 -0.825 -1.660 1.00 0.00 H new ATOM 425 N GLU A 26 -0.765 -1.153 0.577 1.00 0.00 N ATOM 426 CA GLU A 26 -0.187 -1.655 -0.662 1.00 0.00 C ATOM 427 C GLU A 26 0.476 -3.009 -0.396 1.00 0.00 C ATOM 428 O GLU A 26 0.641 -3.817 -1.313 1.00 0.00 O ATOM 429 CB GLU A 26 0.841 -0.655 -1.217 1.00 0.00 C ATOM 430 CG GLU A 26 1.723 -1.209 -2.328 1.00 0.00 C ATOM 431 CD GLU A 26 1.007 -1.301 -3.663 1.00 0.00 C ATOM 432 OE1 GLU A 26 0.219 -2.251 -3.850 1.00 0.00 O ATOM 433 OE2 GLU A 26 1.238 -0.423 -4.521 1.00 0.00 O ATOM 0 H GLU A 26 -0.294 -0.335 0.963 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.975 -1.779 -1.404 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.311 0.220 -1.593 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.477 -0.316 -0.400 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.603 -0.575 -2.437 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.078 -2.200 -2.043 1.00 0.00 H new