USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 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 Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc=-0.00363 X(o=-0.0036,f=-0.0036) USER MOD Single : A 14 LYS NZ :NH3+ 147:sc= -2.93! (180deg=-5.15!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0507 X(o=-0.051,f=-0.33) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -4.738 17.627 5.700 1.00 0.00 N ATOM 2 CA PHE A 1 -4.903 17.268 4.302 1.00 0.00 C ATOM 3 C PHE A 1 -4.745 15.759 4.101 1.00 0.00 C ATOM 4 O PHE A 1 -5.614 15.113 3.518 1.00 0.00 O ATOM 5 CB PHE A 1 -3.804 17.991 3.521 1.00 0.00 C ATOM 6 CG PHE A 1 -4.199 19.391 3.043 1.00 0.00 C ATOM 7 CD1 PHE A 1 -5.098 19.535 2.032 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.652 20.488 3.628 1.00 0.00 C ATOM 9 CE1 PHE A 1 -5.464 20.833 1.589 1.00 0.00 C ATOM 10 CE2 PHE A 1 -4.018 21.787 3.185 1.00 0.00 C ATOM 11 CZ PHE A 1 -4.916 21.932 2.174 1.00 0.00 C ATOM 0 H1 PHE A 1 -4.850 18.655 5.810 1.00 0.00 H new ATOM 0 H2 PHE A 1 -5.456 17.138 6.271 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.790 17.346 6.021 1.00 0.00 H new ATOM 0 HA PHE A 1 -5.899 17.551 3.961 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -2.917 18.070 4.150 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -3.529 17.387 2.656 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -5.533 18.663 1.567 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -2.938 20.373 4.430 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -6.178 20.948 0.787 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.583 22.659 3.651 1.00 0.00 H new ATOM 0 HZ PHE A 1 -5.194 22.919 1.836 1.00 0.00 H new ATOM 21 N PHE A 2 -3.630 15.242 4.595 1.00 0.00 N ATOM 22 CA PHE A 2 -3.347 13.822 4.478 1.00 0.00 C ATOM 23 C PHE A 2 -2.857 13.248 5.809 1.00 0.00 C ATOM 24 O PHE A 2 -1.864 12.522 5.848 1.00 0.00 O ATOM 25 CB PHE A 2 -2.241 13.671 3.432 1.00 0.00 C ATOM 26 CG PHE A 2 -2.423 14.559 2.200 1.00 0.00 C ATOM 27 CD1 PHE A 2 -3.409 14.282 1.303 1.00 0.00 C ATOM 28 CD2 PHE A 2 -1.601 15.624 2.000 1.00 0.00 C ATOM 29 CE1 PHE A 2 -3.579 15.106 0.160 1.00 0.00 C ATOM 30 CE2 PHE A 2 -1.772 16.447 0.856 1.00 0.00 C ATOM 31 CZ PHE A 2 -2.757 16.171 -0.040 1.00 0.00 C ATOM 0 H PHE A 2 -2.911 15.782 5.078 1.00 0.00 H new ATOM 0 HA PHE A 2 -4.252 13.285 4.194 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -1.282 13.903 3.896 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -2.197 12.630 3.113 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -4.061 13.436 1.461 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.818 15.843 2.711 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -4.362 14.887 -0.551 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -1.119 17.293 0.697 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.887 16.797 -0.910 1.00 0.00 H new ATOM 41 N HIS A 3 -3.574 13.597 6.867 1.00 0.00 N ATOM 42 CA HIS A 3 -3.224 13.125 8.196 1.00 0.00 C ATOM 43 C HIS A 3 -3.217 11.596 8.213 1.00 0.00 C ATOM 44 O HIS A 3 -2.166 10.978 8.379 1.00 0.00 O ATOM 45 CB HIS A 3 -4.158 13.725 9.248 1.00 0.00 C ATOM 46 CG HIS A 3 -3.512 13.934 10.598 1.00 0.00 C ATOM 47 ND1 HIS A 3 -3.561 12.988 11.607 1.00 0.00 N ATOM 48 CD2 HIS A 3 -2.802 14.988 11.092 1.00 0.00 C ATOM 49 CE1 HIS A 3 -2.906 13.462 12.657 1.00 0.00 C ATOM 50 NE2 HIS A 3 -2.436 14.702 12.335 1.00 0.00 N ATOM 0 H HIS A 3 -4.395 14.201 6.831 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.219 13.461 8.452 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.531 14.682 8.884 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -5.021 13.071 9.368 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.576 15.901 10.561 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -2.768 12.956 13.601 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.893 15.309 12.949 1.00 0.00 H new ATOM 58 N HIS A 4 -4.401 11.028 8.039 1.00 0.00 N ATOM 59 CA HIS A 4 -4.544 9.582 8.033 1.00 0.00 C ATOM 60 C HIS A 4 -4.920 9.110 6.627 1.00 0.00 C ATOM 61 O HIS A 4 -6.034 8.636 6.405 1.00 0.00 O ATOM 62 CB HIS A 4 -5.545 9.130 9.098 1.00 0.00 C ATOM 63 CG HIS A 4 -4.942 8.262 10.177 1.00 0.00 C ATOM 64 ND1 HIS A 4 -5.175 6.900 10.261 1.00 0.00 N ATOM 65 CD2 HIS A 4 -4.115 8.577 11.216 1.00 0.00 C ATOM 66 CE1 HIS A 4 -4.513 6.427 11.306 1.00 0.00 C ATOM 67 NE2 HIS A 4 -3.858 7.467 11.896 1.00 0.00 N ATOM 0 H HIS A 4 -5.271 11.543 7.901 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.593 9.118 8.293 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -5.990 10.011 9.561 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.353 8.582 8.614 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.735 9.561 11.445 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.495 5.398 11.633 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -3.267 7.402 12.725 1.00 0.00 H new ATOM 75 N ILE A 5 -3.971 9.256 5.714 1.00 0.00 N ATOM 76 CA ILE A 5 -4.189 8.851 4.336 1.00 0.00 C ATOM 77 C ILE A 5 -3.231 7.710 3.987 1.00 0.00 C ATOM 78 O ILE A 5 -3.616 6.542 4.012 1.00 0.00 O ATOM 79 CB ILE A 5 -4.079 10.055 3.399 1.00 0.00 C ATOM 80 CG1 ILE A 5 -5.246 11.022 3.610 1.00 0.00 C ATOM 81 CG2 ILE A 5 -3.963 9.607 1.941 1.00 0.00 C ATOM 82 CD1 ILE A 5 -6.576 10.368 3.230 1.00 0.00 C ATOM 0 H ILE A 5 -3.049 9.649 5.902 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.202 8.469 4.207 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.164 10.595 3.643 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.277 11.338 4.653 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.093 11.919 3.010 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.886 10.483 1.296 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.074 8.988 1.820 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.846 9.030 1.666 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.389 11.077 3.389 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.551 10.075 2.180 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.738 9.486 3.849 1.00 0.00 H new ATOM 94 N PHE A 6 -2.002 8.089 3.669 1.00 0.00 N ATOM 95 CA PHE A 6 -0.986 7.112 3.314 1.00 0.00 C ATOM 96 C PHE A 6 -0.723 6.149 4.474 1.00 0.00 C ATOM 97 O PHE A 6 -0.127 5.090 4.283 1.00 0.00 O ATOM 98 CB PHE A 6 0.297 7.890 3.014 1.00 0.00 C ATOM 99 CG PHE A 6 1.132 7.298 1.879 1.00 0.00 C ATOM 100 CD1 PHE A 6 1.783 6.117 2.058 1.00 0.00 C ATOM 101 CD2 PHE A 6 1.224 7.950 0.688 1.00 0.00 C ATOM 102 CE1 PHE A 6 2.560 5.566 1.004 1.00 0.00 C ATOM 103 CE2 PHE A 6 2.000 7.399 -0.366 1.00 0.00 C ATOM 104 CZ PHE A 6 2.652 6.219 -0.186 1.00 0.00 C ATOM 0 H PHE A 6 -1.687 9.059 3.650 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.317 6.526 2.457 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.036 8.918 2.761 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.906 7.929 3.917 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.709 5.598 3.002 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.707 8.887 0.544 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.078 4.629 1.147 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.072 7.917 -1.311 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.243 5.800 -0.988 1.00 0.00 H new ATOM 114 N ARG A 7 -1.183 6.550 5.650 1.00 0.00 N ATOM 115 CA ARG A 7 -1.005 5.736 6.840 1.00 0.00 C ATOM 116 C ARG A 7 -2.066 4.634 6.892 1.00 0.00 C ATOM 117 O ARG A 7 -1.881 3.621 7.566 1.00 0.00 O ATOM 118 CB ARG A 7 -1.101 6.585 8.109 1.00 0.00 C ATOM 119 CG ARG A 7 0.249 7.222 8.445 1.00 0.00 C ATOM 120 CD ARG A 7 0.440 7.335 9.959 1.00 0.00 C ATOM 121 NE ARG A 7 0.951 8.680 10.306 1.00 0.00 N ATOM 122 CZ ARG A 7 0.168 9.766 10.474 1.00 0.00 C ATOM 123 NH1 ARG A 7 -1.170 9.676 10.327 1.00 0.00 N ATOM 124 NH2 ARG A 7 0.731 10.919 10.783 1.00 0.00 N ATOM 0 H ARG A 7 -1.679 7.428 5.804 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.012 5.289 6.790 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.851 7.364 7.974 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.432 5.965 8.942 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.054 6.624 8.017 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.311 8.212 7.992 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.507 7.154 10.468 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.138 6.572 10.304 1.00 0.00 H new ATOM 0 HE ARG A 7 1.958 8.793 10.426 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.598 8.782 10.087 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.754 10.502 10.456 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.743 10.979 10.891 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.154 11.750 10.914 1.00 0.00 H new ATOM 137 N GLY A 8 -3.154 4.868 6.172 1.00 0.00 N ATOM 138 CA GLY A 8 -4.243 3.908 6.127 1.00 0.00 C ATOM 139 C GLY A 8 -3.925 2.763 5.163 1.00 0.00 C ATOM 140 O GLY A 8 -4.532 1.695 5.241 1.00 0.00 O ATOM 0 H GLY A 8 -3.304 5.709 5.615 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.422 3.509 7.125 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.160 4.407 5.814 1.00 0.00 H new ATOM 144 N ILE A 9 -2.976 3.024 4.277 1.00 0.00 N ATOM 145 CA ILE A 9 -2.571 2.029 3.300 1.00 0.00 C ATOM 146 C ILE A 9 -1.560 1.074 3.938 1.00 0.00 C ATOM 147 O ILE A 9 -1.002 0.211 3.261 1.00 0.00 O ATOM 148 CB ILE A 9 -2.058 2.705 2.026 1.00 0.00 C ATOM 149 CG1 ILE A 9 -3.219 3.227 1.177 1.00 0.00 C ATOM 150 CG2 ILE A 9 -1.146 1.767 1.235 1.00 0.00 C ATOM 151 CD1 ILE A 9 -4.088 2.074 0.669 1.00 0.00 C ATOM 0 H ILE A 9 -2.476 3.911 4.215 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.427 1.429 2.992 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.457 3.567 2.316 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.827 3.912 1.768 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.830 3.794 0.331 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.796 2.273 0.335 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.291 1.487 1.850 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.700 0.871 0.955 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.906 2.472 0.068 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.483 1.404 0.059 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.495 1.524 1.517 1.00 0.00 H new ATOM 163 N VAL A 10 -1.355 1.261 5.233 1.00 0.00 N ATOM 164 CA VAL A 10 -0.420 0.428 5.971 1.00 0.00 C ATOM 165 C VAL A 10 -1.079 -0.919 6.280 1.00 0.00 C ATOM 166 O VAL A 10 -0.484 -1.971 6.053 1.00 0.00 O ATOM 167 CB VAL A 10 0.057 1.161 7.226 1.00 0.00 C ATOM 168 CG1 VAL A 10 0.747 0.199 8.195 1.00 0.00 C ATOM 169 CG2 VAL A 10 0.979 2.327 6.863 1.00 0.00 C ATOM 0 H VAL A 10 -1.820 1.977 5.791 1.00 0.00 H new ATOM 0 HA VAL A 10 0.468 0.227 5.371 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.820 1.570 7.728 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.076 0.746 9.078 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.047 -0.582 8.492 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.610 -0.253 7.706 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.304 2.831 7.773 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.850 1.949 6.327 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.441 3.033 6.230 1.00 0.00 H new ATOM 179 N HIS A 11 -2.298 -0.841 6.792 1.00 0.00 N ATOM 180 CA HIS A 11 -3.043 -2.041 7.134 1.00 0.00 C ATOM 181 C HIS A 11 -3.368 -2.824 5.860 1.00 0.00 C ATOM 182 O HIS A 11 -3.471 -4.049 5.890 1.00 0.00 O ATOM 183 CB HIS A 11 -4.291 -1.691 7.949 1.00 0.00 C ATOM 184 CG HIS A 11 -4.015 -0.821 9.151 1.00 0.00 C ATOM 185 ND1 HIS A 11 -3.126 -1.180 10.149 1.00 0.00 N ATOM 186 CD2 HIS A 11 -4.518 0.397 9.503 1.00 0.00 C ATOM 187 CE1 HIS A 11 -3.105 -0.215 11.057 1.00 0.00 C ATOM 188 NE2 HIS A 11 -3.969 0.761 10.654 1.00 0.00 N ATOM 0 H HIS A 11 -2.788 0.034 6.978 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.433 -2.684 7.769 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.005 -1.182 7.301 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.765 -2.614 8.283 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.241 0.968 8.940 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.509 -0.203 11.958 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.161 1.628 11.156 1.00 0.00 H new ATOM 196 N VAL A 12 -3.519 -2.084 4.771 1.00 0.00 N ATOM 197 CA VAL A 12 -3.829 -2.694 3.490 1.00 0.00 C ATOM 198 C VAL A 12 -2.610 -3.473 2.992 1.00 0.00 C ATOM 199 O VAL A 12 -2.650 -4.698 2.890 1.00 0.00 O ATOM 200 CB VAL A 12 -4.300 -1.625 2.502 1.00 0.00 C ATOM 201 CG1 VAL A 12 -4.981 -2.262 1.289 1.00 0.00 C ATOM 202 CG2 VAL A 12 -5.226 -0.617 3.185 1.00 0.00 C ATOM 0 H VAL A 12 -3.432 -1.068 4.750 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.648 -3.405 3.594 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.422 -1.085 2.148 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.306 -1.481 0.602 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.277 -2.921 0.781 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.845 -2.839 1.618 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.546 0.132 2.461 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.099 -1.135 3.581 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.693 -0.128 4.001 1.00 0.00 H new ATOM 212 N GLY A 13 -1.554 -2.729 2.695 1.00 0.00 N ATOM 213 CA GLY A 13 -0.326 -3.335 2.210 1.00 0.00 C ATOM 214 C GLY A 13 0.056 -4.553 3.054 1.00 0.00 C ATOM 215 O GLY A 13 0.521 -5.560 2.521 1.00 0.00 O ATOM 0 H GLY A 13 -1.524 -1.713 2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.450 -3.634 1.169 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.480 -2.602 2.237 1.00 0.00 H new ATOM 219 N LYS A 14 -0.154 -4.420 4.355 1.00 0.00 N ATOM 220 CA LYS A 14 0.161 -5.498 5.277 1.00 0.00 C ATOM 221 C LYS A 14 -0.799 -6.665 5.039 1.00 0.00 C ATOM 222 O LYS A 14 -0.405 -7.826 5.136 1.00 0.00 O ATOM 223 CB LYS A 14 0.161 -4.986 6.719 1.00 0.00 C ATOM 224 CG LYS A 14 1.546 -4.471 7.119 1.00 0.00 C ATOM 225 CD LYS A 14 1.435 -3.317 8.117 1.00 0.00 C ATOM 226 CE LYS A 14 2.710 -2.471 8.121 1.00 0.00 C ATOM 227 NZ LYS A 14 2.846 -1.738 6.843 1.00 0.00 N ATOM 0 H LYS A 14 -0.538 -3.583 4.793 1.00 0.00 H new ATOM 0 HA LYS A 14 1.169 -5.872 5.095 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.572 -4.187 6.825 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.141 -5.787 7.393 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.126 -5.282 7.559 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.084 -4.138 6.232 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.580 -2.691 7.861 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.253 -3.712 9.117 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.683 -1.765 8.951 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.579 -3.111 8.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.308 -0.822 7.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.422 -2.297 6.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.904 -1.579 6.432 1.00 0.00 H new ATOM 240 N THR A 15 -2.039 -6.317 4.732 1.00 0.00 N ATOM 241 CA THR A 15 -3.059 -7.321 4.480 1.00 0.00 C ATOM 242 C THR A 15 -2.633 -8.234 3.328 1.00 0.00 C ATOM 243 O THR A 15 -2.517 -9.446 3.503 1.00 0.00 O ATOM 244 CB THR A 15 -4.383 -6.598 4.225 1.00 0.00 C ATOM 245 OG1 THR A 15 -5.344 -7.373 4.935 1.00 0.00 O ATOM 246 CG2 THR A 15 -4.831 -6.694 2.765 1.00 0.00 C ATOM 0 H THR A 15 -2.361 -5.353 4.652 1.00 0.00 H new ATOM 0 HA THR A 15 -3.192 -7.976 5.341 1.00 0.00 H new ATOM 0 HB THR A 15 -4.284 -5.549 4.506 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.232 -6.974 4.825 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.775 -6.165 2.639 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.074 -6.245 2.122 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.963 -7.741 2.493 1.00 0.00 H new ATOM 254 N ILE A 16 -2.413 -7.617 2.176 1.00 0.00 N ATOM 255 CA ILE A 16 -2.003 -8.359 0.996 1.00 0.00 C ATOM 256 C ILE A 16 -0.812 -9.253 1.349 1.00 0.00 C ATOM 257 O ILE A 16 -0.867 -10.468 1.165 1.00 0.00 O ATOM 258 CB ILE A 16 -1.733 -7.406 -0.169 1.00 0.00 C ATOM 259 CG1 ILE A 16 -2.842 -6.358 -0.290 1.00 0.00 C ATOM 260 CG2 ILE A 16 -1.529 -8.178 -1.474 1.00 0.00 C ATOM 261 CD1 ILE A 16 -2.408 -5.026 0.323 1.00 0.00 C ATOM 0 H ILE A 16 -2.511 -6.612 2.035 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.806 -9.015 0.661 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.806 -6.871 0.037 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.097 -6.213 -1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.742 -6.716 0.210 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.339 -7.476 -2.286 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.678 -8.851 -1.369 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.425 -8.758 -1.698 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.215 -4.300 0.223 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.177 -5.169 1.379 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.522 -4.658 -0.195 1.00 0.00 H new ATOM 273 N HIS A 17 0.236 -8.616 1.850 1.00 0.00 N ATOM 274 CA HIS A 17 1.438 -9.338 2.230 1.00 0.00 C ATOM 275 C HIS A 17 1.085 -10.422 3.250 1.00 0.00 C ATOM 276 O HIS A 17 1.861 -11.352 3.467 1.00 0.00 O ATOM 277 CB HIS A 17 2.514 -8.375 2.736 1.00 0.00 C ATOM 278 CG HIS A 17 2.886 -7.295 1.749 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.390 -6.066 2.136 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.821 -7.273 0.386 1.00 0.00 C ATOM 281 CE1 HIS A 17 3.616 -5.345 1.048 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.263 -6.094 -0.036 1.00 0.00 N ATOM 0 H HIS A 17 0.278 -7.608 2.002 1.00 0.00 H new ATOM 0 HA HIS A 17 1.860 -9.834 1.356 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.164 -7.907 3.656 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.408 -8.946 2.988 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.470 -8.078 -0.243 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.011 -4.340 1.023 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.328 -5.797 -1.010 1.00 0.00 H new ATOM 290 N ARG A 18 -0.087 -10.266 3.849 1.00 0.00 N ATOM 291 CA ARG A 18 -0.552 -11.220 4.842 1.00 0.00 C ATOM 292 C ARG A 18 -1.201 -12.424 4.157 1.00 0.00 C ATOM 293 O ARG A 18 -1.228 -13.520 4.716 1.00 0.00 O ATOM 294 CB ARG A 18 -1.564 -10.576 5.792 1.00 0.00 C ATOM 295 CG ARG A 18 -1.097 -10.686 7.246 1.00 0.00 C ATOM 296 CD ARG A 18 -2.052 -9.946 8.185 1.00 0.00 C ATOM 297 NE ARG A 18 -1.633 -10.142 9.591 1.00 0.00 N ATOM 298 CZ ARG A 18 -0.705 -9.388 10.216 1.00 0.00 C ATOM 299 NH1 ARG A 18 -0.089 -8.378 9.565 1.00 0.00 N ATOM 300 NH2 ARG A 18 -0.406 -9.653 11.475 1.00 0.00 N ATOM 0 H ARG A 18 -0.728 -9.494 3.666 1.00 0.00 H new ATOM 0 HA ARG A 18 0.313 -11.548 5.418 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.700 -9.527 5.528 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.534 -11.061 5.680 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.038 -11.735 7.534 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.093 -10.272 7.342 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.061 -8.883 7.944 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.069 -10.313 8.046 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.073 -10.894 10.121 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.324 -8.180 8.592 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.611 -7.813 10.046 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.874 -10.418 11.960 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.293 -9.092 11.962 1.00 0.00 H new ATOM 313 N LEU A 19 -1.707 -12.181 2.957 1.00 0.00 N ATOM 314 CA LEU A 19 -2.355 -13.231 2.190 1.00 0.00 C ATOM 315 C LEU A 19 -1.542 -13.506 0.923 1.00 0.00 C ATOM 316 O LEU A 19 -1.955 -14.298 0.077 1.00 0.00 O ATOM 317 CB LEU A 19 -3.817 -12.874 1.917 1.00 0.00 C ATOM 318 CG LEU A 19 -4.863 -13.735 2.629 1.00 0.00 C ATOM 319 CD1 LEU A 19 -5.517 -12.965 3.777 1.00 0.00 C ATOM 320 CD2 LEU A 19 -5.895 -14.274 1.637 1.00 0.00 C ATOM 0 H LEU A 19 -1.681 -11.271 2.497 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.381 -14.159 2.762 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.976 -11.834 2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.992 -12.939 0.843 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.358 -14.596 3.067 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.256 -13.599 4.266 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.755 -12.672 4.499 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.007 -12.074 3.385 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.627 -14.883 2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.401 -13.441 1.150 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.393 -14.883 0.885 1.00 0.00 H new ATOM 332 N VAL A 20 -0.402 -12.837 0.833 1.00 0.00 N ATOM 333 CA VAL A 20 0.472 -12.999 -0.316 1.00 0.00 C ATOM 334 C VAL A 20 0.723 -14.490 -0.555 1.00 0.00 C ATOM 335 O VAL A 20 0.466 -15.000 -1.645 1.00 0.00 O ATOM 336 CB VAL A 20 1.761 -12.203 -0.110 1.00 0.00 C ATOM 337 CG1 VAL A 20 2.430 -12.575 1.214 1.00 0.00 C ATOM 338 CG2 VAL A 20 2.722 -12.399 -1.284 1.00 0.00 C ATOM 0 H VAL A 20 -0.063 -12.181 1.537 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.001 -12.600 -1.214 1.00 0.00 H new ATOM 0 HB VAL A 20 1.497 -11.146 -0.067 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.344 -11.994 1.335 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.751 -12.359 2.038 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.672 -13.638 1.213 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.630 -11.822 -1.111 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.975 -13.455 -1.374 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.246 -12.060 -2.204 1.00 0.00 H new ATOM 348 N THR A 21 1.220 -15.147 0.483 1.00 0.00 N ATOM 349 CA THR A 21 1.508 -16.569 0.399 1.00 0.00 C ATOM 350 C THR A 21 0.246 -17.348 0.023 1.00 0.00 C ATOM 351 O THR A 21 0.309 -18.546 -0.246 1.00 0.00 O ATOM 352 CB THR A 21 2.118 -17.006 1.732 1.00 0.00 C ATOM 353 OG1 THR A 21 3.091 -17.981 1.367 1.00 0.00 O ATOM 354 CG2 THR A 21 1.126 -17.780 2.603 1.00 0.00 C ATOM 0 H THR A 21 1.430 -14.721 1.386 1.00 0.00 H new ATOM 0 HA THR A 21 2.229 -16.781 -0.390 1.00 0.00 H new ATOM 0 HB THR A 21 2.471 -16.129 2.274 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.536 -18.316 2.173 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.609 -18.067 3.537 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.263 -17.150 2.819 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.799 -18.675 2.074 1.00 0.00 H new ATOM 362 N GLY A 22 -0.871 -16.635 0.018 1.00 0.00 N ATOM 363 CA GLY A 22 -2.146 -17.244 -0.321 1.00 0.00 C ATOM 364 C GLY A 22 -2.239 -18.665 0.239 1.00 0.00 C ATOM 365 O GLY A 22 -2.763 -18.872 1.332 1.00 0.00 O ATOM 0 H GLY A 22 -0.919 -15.641 0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.960 -16.638 0.077 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.266 -17.267 -1.404 1.00 0.00 H new TER 369 GLY A 22