USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 178 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 GLU N :NH3+ -166:sc= -0.0383 (180deg=-0.327) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.407 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0144 USER MOD Single : A 12 LYS NZ :NH3+ 137:sc= -0.888 (180deg=-2.4!) USER MOD Single : A 13 MET CE :methyl 123:sc= -0.11 (180deg=-0.559) USER MOD Single : A 14 SER OG : rot -91:sc= 1.12 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.144 K(o=-0.14,f=-1.2) USER MOD Single : A 23 ASN : amide:sc= -0.845 K(o=-0.85,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -15.640 -6.117 2.847 1.00 0.00 N ATOM 2 CA GLU A 1 -14.812 -7.150 3.523 1.00 0.00 C ATOM 3 C GLU A 1 -14.291 -8.179 2.523 1.00 0.00 C ATOM 4 O GLU A 1 -14.517 -9.379 2.675 1.00 0.00 O ATOM 5 CB GLU A 1 -15.667 -7.834 4.592 1.00 0.00 C ATOM 6 CG GLU A 1 -16.332 -6.863 5.553 1.00 0.00 C ATOM 7 CD GLU A 1 -16.935 -7.557 6.758 1.00 0.00 C ATOM 8 OE1 GLU A 1 -18.030 -8.142 6.619 1.00 0.00 O ATOM 9 OE2 GLU A 1 -16.314 -7.516 7.840 1.00 0.00 O ATOM 0 H1 GLU A 1 -15.783 -5.312 3.489 1.00 0.00 H new ATOM 0 H2 GLU A 1 -15.155 -5.792 1.986 1.00 0.00 H new ATOM 0 H3 GLU A 1 -16.562 -6.524 2.592 1.00 0.00 H new ATOM 0 HA GLU A 1 -13.946 -6.674 3.983 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -16.436 -8.432 4.103 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.041 -8.523 5.160 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -15.598 -6.131 5.890 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -17.112 -6.313 5.027 1.00 0.00 H new ATOM 18 N THR A 2 -13.591 -7.699 1.500 1.00 0.00 N ATOM 19 CA THR A 2 -13.036 -8.575 0.475 1.00 0.00 C ATOM 20 C THR A 2 -11.514 -8.630 0.570 1.00 0.00 C ATOM 21 O THR A 2 -10.899 -7.847 1.294 1.00 0.00 O ATOM 22 CB THR A 2 -13.454 -8.095 -0.916 1.00 0.00 C ATOM 23 OG1 THR A 2 -12.762 -8.813 -1.923 1.00 0.00 O ATOM 24 CG2 THR A 2 -13.195 -6.621 -1.143 1.00 0.00 C ATOM 0 H THR A 2 -13.395 -6.708 1.359 1.00 0.00 H new ATOM 0 HA THR A 2 -13.428 -9.579 0.640 1.00 0.00 H new ATOM 0 HB THR A 2 -14.528 -8.272 -0.972 1.00 0.00 H new ATOM 0 HG1 THR A 2 -13.044 -8.493 -2.805 1.00 0.00 H new ATOM 0 HG21 THR A 2 -13.514 -6.346 -2.148 1.00 0.00 H new ATOM 0 HG22 THR A 2 -13.754 -6.037 -0.412 1.00 0.00 H new ATOM 0 HG23 THR A 2 -12.130 -6.417 -1.032 1.00 0.00 H new ATOM 32 N SER A 3 -10.914 -9.561 -0.164 1.00 0.00 N ATOM 33 CA SER A 3 -9.464 -9.719 -0.164 1.00 0.00 C ATOM 34 C SER A 3 -8.783 -8.486 -0.750 1.00 0.00 C ATOM 35 O SER A 3 -7.664 -8.143 -0.368 1.00 0.00 O ATOM 36 CB SER A 3 -9.065 -10.963 -0.959 1.00 0.00 C ATOM 37 OG SER A 3 -9.998 -12.012 -0.768 1.00 0.00 O ATOM 0 H SER A 3 -11.410 -10.218 -0.767 1.00 0.00 H new ATOM 0 HA SER A 3 -9.136 -9.837 0.869 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.003 -10.716 -2.019 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.073 -11.293 -0.650 1.00 0.00 H new ATOM 0 HG SER A 3 -9.721 -12.795 -1.288 1.00 0.00 H new ATOM 43 N GLU A 4 -9.465 -7.823 -1.679 1.00 0.00 N ATOM 44 CA GLU A 4 -8.925 -6.629 -2.317 1.00 0.00 C ATOM 45 C GLU A 4 -8.624 -5.547 -1.284 1.00 0.00 C ATOM 46 O GLU A 4 -7.656 -4.798 -1.418 1.00 0.00 O ATOM 47 CB GLU A 4 -9.908 -6.096 -3.362 1.00 0.00 C ATOM 48 CG GLU A 4 -9.653 -6.626 -4.762 1.00 0.00 C ATOM 49 CD GLU A 4 -9.786 -5.553 -5.826 1.00 0.00 C ATOM 50 OE1 GLU A 4 -9.335 -4.415 -5.580 1.00 0.00 O ATOM 51 OE2 GLU A 4 -10.341 -5.851 -6.904 1.00 0.00 O ATOM 0 H GLU A 4 -10.393 -8.093 -2.006 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.992 -6.901 -2.811 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.922 -6.359 -3.062 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.853 -5.008 -3.379 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.652 -7.055 -4.807 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.355 -7.432 -4.975 1.00 0.00 H new ATOM 58 N GLU A 5 -9.461 -5.470 -0.254 1.00 0.00 N ATOM 59 CA GLU A 5 -9.285 -4.481 0.802 1.00 0.00 C ATOM 60 C GLU A 5 -7.985 -4.721 1.562 1.00 0.00 C ATOM 61 O GLU A 5 -7.218 -3.792 1.810 1.00 0.00 O ATOM 62 CB GLU A 5 -10.471 -4.520 1.768 1.00 0.00 C ATOM 63 CG GLU A 5 -11.599 -3.576 1.385 1.00 0.00 C ATOM 64 CD GLU A 5 -11.355 -2.154 1.852 1.00 0.00 C ATOM 65 OE1 GLU A 5 -11.331 -1.929 3.081 1.00 0.00 O ATOM 66 OE2 GLU A 5 -11.188 -1.266 0.990 1.00 0.00 O ATOM 0 H GLU A 5 -10.268 -6.081 -0.129 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.235 -3.496 0.339 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.859 -5.538 1.812 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.122 -4.268 2.769 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.721 -3.583 0.302 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.533 -3.940 1.813 1.00 0.00 H new ATOM 73 N ARG A 6 -7.744 -5.976 1.930 1.00 0.00 N ATOM 74 CA ARG A 6 -6.537 -6.339 2.662 1.00 0.00 C ATOM 75 C ARG A 6 -5.294 -6.116 1.807 1.00 0.00 C ATOM 76 O ARG A 6 -4.227 -5.776 2.320 1.00 0.00 O ATOM 77 CB ARG A 6 -6.607 -7.799 3.112 1.00 0.00 C ATOM 78 CG ARG A 6 -5.432 -8.226 3.975 1.00 0.00 C ATOM 79 CD ARG A 6 -5.144 -9.711 3.829 1.00 0.00 C ATOM 80 NE ARG A 6 -3.861 -10.081 4.423 1.00 0.00 N ATOM 81 CZ ARG A 6 -3.525 -11.328 4.745 1.00 0.00 C ATOM 82 NH1 ARG A 6 -4.372 -12.328 4.532 1.00 0.00 N ATOM 83 NH2 ARG A 6 -2.337 -11.577 5.281 1.00 0.00 N ATOM 0 H ARG A 6 -8.369 -6.758 1.733 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.470 -5.699 3.542 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.531 -7.955 3.668 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.652 -8.440 2.232 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.547 -7.654 3.696 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.644 -7.996 5.019 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.941 -10.283 4.303 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.145 -9.978 2.772 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.183 -9.340 4.601 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.286 -12.143 4.119 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.108 -13.281 4.781 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.682 -10.813 5.446 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.079 -12.532 5.528 1.00 0.00 H new ATOM 97 N ALA A 7 -5.439 -6.310 0.500 1.00 0.00 N ATOM 98 CA ALA A 7 -4.328 -6.130 -0.426 1.00 0.00 C ATOM 99 C ALA A 7 -3.946 -4.659 -0.546 1.00 0.00 C ATOM 100 O ALA A 7 -2.774 -4.323 -0.715 1.00 0.00 O ATOM 101 CB ALA A 7 -4.683 -6.698 -1.792 1.00 0.00 C ATOM 0 H ALA A 7 -6.315 -6.592 0.059 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.467 -6.671 -0.032 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.844 -6.557 -2.474 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.900 -7.762 -1.698 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.560 -6.182 -2.184 1.00 0.00 H new ATOM 107 N ALA A 8 -4.944 -3.786 -0.456 1.00 0.00 N ATOM 108 CA ALA A 8 -4.713 -2.349 -0.554 1.00 0.00 C ATOM 109 C ALA A 8 -3.765 -1.867 0.540 1.00 0.00 C ATOM 110 O ALA A 8 -3.094 -0.847 0.385 1.00 0.00 O ATOM 111 CB ALA A 8 -6.034 -1.598 -0.479 1.00 0.00 C ATOM 0 H ALA A 8 -5.920 -4.048 -0.315 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.245 -2.146 -1.517 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.848 -0.527 -0.553 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.678 -1.912 -1.300 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.523 -1.816 0.470 1.00 0.00 H new ATOM 117 N ARG A 9 -3.714 -2.603 1.645 1.00 0.00 N ATOM 118 CA ARG A 9 -2.848 -2.247 2.763 1.00 0.00 C ATOM 119 C ARG A 9 -1.378 -2.326 2.362 1.00 0.00 C ATOM 120 O ARG A 9 -0.599 -1.415 2.644 1.00 0.00 O ATOM 121 CB ARG A 9 -3.113 -3.167 3.955 1.00 0.00 C ATOM 122 CG ARG A 9 -2.511 -2.664 5.257 1.00 0.00 C ATOM 123 CD ARG A 9 -3.479 -2.824 6.419 1.00 0.00 C ATOM 124 NE ARG A 9 -3.814 -4.225 6.664 1.00 0.00 N ATOM 125 CZ ARG A 9 -4.344 -4.672 7.799 1.00 0.00 C ATOM 126 NH1 ARG A 9 -4.600 -3.835 8.796 1.00 0.00 N ATOM 127 NH2 ARG A 9 -4.620 -5.962 7.938 1.00 0.00 N ATOM 0 H ARG A 9 -4.263 -3.450 1.790 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.073 -1.219 3.049 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.189 -3.282 4.083 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.711 -4.156 3.736 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.593 -3.211 5.469 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.239 -1.614 5.151 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.039 -2.394 7.319 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.391 -2.264 6.211 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.631 -4.900 5.921 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.390 -2.842 8.695 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.007 -4.185 9.664 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.426 -6.610 7.175 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.026 -6.306 8.808 1.00 0.00 H new ATOM 141 N LEU A 10 -1.006 -3.419 1.704 1.00 0.00 N ATOM 142 CA LEU A 10 0.371 -3.614 1.266 1.00 0.00 C ATOM 143 C LEU A 10 0.768 -2.567 0.231 1.00 0.00 C ATOM 144 O LEU A 10 1.916 -2.126 0.188 1.00 0.00 O ATOM 145 CB LEU A 10 0.550 -5.017 0.682 1.00 0.00 C ATOM 146 CG LEU A 10 0.082 -6.159 1.586 1.00 0.00 C ATOM 147 CD1 LEU A 10 -1.342 -6.565 1.238 1.00 0.00 C ATOM 148 CD2 LEU A 10 1.022 -7.350 1.470 1.00 0.00 C ATOM 0 H LEU A 10 -1.638 -4.182 1.463 1.00 0.00 H new ATOM 0 HA LEU A 10 1.019 -3.504 2.135 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.006 -5.074 -0.261 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.605 -5.166 0.451 1.00 0.00 H new ATOM 0 HG LEU A 10 0.096 -5.810 2.618 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.658 -7.378 1.891 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.007 -5.712 1.373 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.383 -6.896 0.200 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.674 -8.153 2.120 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.040 -7.700 0.438 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.027 -7.051 1.769 1.00 0.00 H new ATOM 160 N ALA A 11 -0.191 -2.172 -0.600 1.00 0.00 N ATOM 161 CA ALA A 11 0.057 -1.174 -1.632 1.00 0.00 C ATOM 162 C ALA A 11 -0.032 0.234 -1.058 1.00 0.00 C ATOM 163 O ALA A 11 0.634 1.154 -1.532 1.00 0.00 O ATOM 164 CB ALA A 11 -0.929 -1.344 -2.778 1.00 0.00 C ATOM 0 H ALA A 11 -1.147 -2.528 -0.578 1.00 0.00 H new ATOM 0 HA ALA A 11 1.067 -1.321 -2.014 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.732 -0.592 -3.542 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.817 -2.338 -3.210 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.946 -1.224 -2.404 1.00 0.00 H new ATOM 170 N LYS A 12 -0.860 0.392 -0.032 1.00 0.00 N ATOM 171 CA LYS A 12 -1.040 1.684 0.616 1.00 0.00 C ATOM 172 C LYS A 12 0.193 2.057 1.430 1.00 0.00 C ATOM 173 O LYS A 12 0.591 3.222 1.475 1.00 0.00 O ATOM 174 CB LYS A 12 -2.274 1.651 1.519 1.00 0.00 C ATOM 175 CG LYS A 12 -2.559 2.974 2.210 1.00 0.00 C ATOM 176 CD LYS A 12 -4.052 3.212 2.363 1.00 0.00 C ATOM 177 CE LYS A 12 -4.675 3.690 1.062 1.00 0.00 C ATOM 178 NZ LYS A 12 -5.104 2.553 0.201 1.00 0.00 N ATOM 0 H LYS A 12 -1.418 -0.361 0.369 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.183 2.439 -0.157 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.142 1.368 0.924 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.140 0.877 2.275 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.086 2.982 3.192 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.117 3.788 1.636 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.538 2.290 2.683 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.226 3.952 3.144 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.535 4.323 1.282 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.957 4.305 0.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.040 2.758 -0.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.416 2.420 -0.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.156 1.685 0.772 1.00 0.00 H new ATOM 192 N MET A 13 0.795 1.062 2.072 1.00 0.00 N ATOM 193 CA MET A 13 1.985 1.283 2.883 1.00 0.00 C ATOM 194 C MET A 13 3.179 1.641 2.006 1.00 0.00 C ATOM 195 O MET A 13 3.944 2.553 2.321 1.00 0.00 O ATOM 196 CB MET A 13 2.301 0.038 3.715 1.00 0.00 C ATOM 197 CG MET A 13 3.075 0.337 4.988 1.00 0.00 C ATOM 198 SD MET A 13 2.025 0.985 6.302 1.00 0.00 S ATOM 199 CE MET A 13 1.074 -0.471 6.725 1.00 0.00 C ATOM 0 H MET A 13 0.477 0.093 2.046 1.00 0.00 H new ATOM 0 HA MET A 13 1.787 2.118 3.556 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.368 -0.461 3.976 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.876 -0.660 3.106 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.563 -0.574 5.334 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.863 1.058 4.769 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.201 -0.693 7.784 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.020 -0.290 6.516 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.421 -1.317 6.132 1.00 0.00 H new ATOM 209 N SER A 14 3.333 0.916 0.902 1.00 0.00 N ATOM 210 CA SER A 14 4.434 1.158 -0.024 1.00 0.00 C ATOM 211 C SER A 14 4.281 2.513 -0.707 1.00 0.00 C ATOM 212 O SER A 14 5.270 3.163 -1.044 1.00 0.00 O ATOM 213 CB SER A 14 4.498 0.047 -1.074 1.00 0.00 C ATOM 214 OG SER A 14 3.218 -0.519 -1.295 1.00 0.00 O ATOM 0 H SER A 14 2.710 0.157 0.627 1.00 0.00 H new ATOM 0 HA SER A 14 5.363 1.162 0.546 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.888 0.448 -2.009 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.190 -0.728 -0.746 1.00 0.00 H new ATOM 0 HG SER A 14 3.090 -1.282 -0.694 1.00 0.00 H new ATOM 220 N ALA A 15 3.036 2.932 -0.908 1.00 0.00 N ATOM 221 CA ALA A 15 2.754 4.209 -1.551 1.00 0.00 C ATOM 222 C ALA A 15 3.102 5.374 -0.629 1.00 0.00 C ATOM 223 O ALA A 15 3.636 6.391 -1.072 1.00 0.00 O ATOM 224 CB ALA A 15 1.293 4.281 -1.966 1.00 0.00 C ATOM 0 H ALA A 15 2.206 2.405 -0.635 1.00 0.00 H new ATOM 0 HA ALA A 15 3.376 4.285 -2.443 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.098 5.241 -2.445 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.073 3.475 -2.666 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.659 4.179 -1.085 1.00 0.00 H new ATOM 230 N TYR A 16 2.797 5.218 0.654 1.00 0.00 N ATOM 231 CA TYR A 16 3.078 6.256 1.638 1.00 0.00 C ATOM 232 C TYR A 16 4.582 6.439 1.822 1.00 0.00 C ATOM 233 O TYR A 16 5.057 7.550 2.057 1.00 0.00 O ATOM 234 CB TYR A 16 2.429 5.907 2.979 1.00 0.00 C ATOM 235 CG TYR A 16 2.644 6.955 4.049 1.00 0.00 C ATOM 236 CD1 TYR A 16 2.349 8.291 3.807 1.00 0.00 C ATOM 237 CD2 TYR A 16 3.143 6.607 5.298 1.00 0.00 C ATOM 238 CE1 TYR A 16 2.546 9.251 4.781 1.00 0.00 C ATOM 239 CE2 TYR A 16 3.341 7.562 6.277 1.00 0.00 C ATOM 240 CZ TYR A 16 3.041 8.881 6.014 1.00 0.00 C ATOM 241 OH TYR A 16 3.237 9.835 6.987 1.00 0.00 O ATOM 0 H TYR A 16 2.355 4.382 1.037 1.00 0.00 H new ATOM 0 HA TYR A 16 2.657 7.192 1.271 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.358 5.768 2.829 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.828 4.955 3.329 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.960 8.584 2.843 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.380 5.574 5.507 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.314 10.286 4.578 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.729 7.276 7.243 1.00 0.00 H new ATOM 0 HH TYR A 16 3.589 9.409 7.796 1.00 0.00 H new ATOM 251 N ALA A 17 5.324 5.343 1.710 1.00 0.00 N ATOM 252 CA ALA A 17 6.774 5.383 1.864 1.00 0.00 C ATOM 253 C ALA A 17 7.452 5.789 0.560 1.00 0.00 C ATOM 254 O ALA A 17 8.515 6.409 0.570 1.00 0.00 O ATOM 255 CB ALA A 17 7.291 4.032 2.332 1.00 0.00 C ATOM 0 H ALA A 17 4.946 4.416 1.513 1.00 0.00 H new ATOM 0 HA ALA A 17 7.016 6.133 2.617 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.374 4.076 2.443 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.838 3.781 3.291 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.032 3.269 1.598 1.00 0.00 H new ATOM 261 N ALA A 18 6.830 5.437 -0.560 1.00 0.00 N ATOM 262 CA ALA A 18 7.376 5.765 -1.871 1.00 0.00 C ATOM 263 C ALA A 18 7.167 7.240 -2.199 1.00 0.00 C ATOM 264 O ALA A 18 7.968 7.847 -2.910 1.00 0.00 O ATOM 265 CB ALA A 18 6.740 4.890 -2.941 1.00 0.00 C ATOM 0 H ALA A 18 5.948 4.925 -0.586 1.00 0.00 H new ATOM 0 HA ALA A 18 8.449 5.573 -1.849 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.157 5.146 -3.915 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.944 3.842 -2.723 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.663 5.055 -2.953 1.00 0.00 H new ATOM 271 N GLN A 19 6.086 7.810 -1.677 1.00 0.00 N ATOM 272 CA GLN A 19 5.772 9.214 -1.914 1.00 0.00 C ATOM 273 C GLN A 19 6.578 10.116 -0.986 1.00 0.00 C ATOM 274 O GLN A 19 6.926 11.242 -1.346 1.00 0.00 O ATOM 275 CB GLN A 19 4.276 9.464 -1.717 1.00 0.00 C ATOM 276 CG GLN A 19 3.672 10.395 -2.756 1.00 0.00 C ATOM 277 CD GLN A 19 3.653 9.786 -4.144 1.00 0.00 C ATOM 278 OE1 GLN A 19 3.770 8.571 -4.303 1.00 0.00 O ATOM 279 NE2 GLN A 19 3.508 10.630 -5.159 1.00 0.00 N ATOM 0 H GLN A 19 5.413 7.321 -1.087 1.00 0.00 H new ATOM 0 HA GLN A 19 6.040 9.452 -2.944 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.750 8.510 -1.747 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.114 9.886 -0.725 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.654 10.650 -2.461 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.240 11.325 -2.779 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.414 11.630 -4.981 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.490 10.278 -6.116 1.00 0.00 H new ATOM 288 N ARG A 20 6.873 9.616 0.209 1.00 0.00 N ATOM 289 CA ARG A 20 7.638 10.377 1.189 1.00 0.00 C ATOM 290 C ARG A 20 9.134 10.273 0.911 1.00 0.00 C ATOM 291 O ARG A 20 9.788 11.268 0.595 1.00 0.00 O ATOM 292 CB ARG A 20 7.330 9.882 2.605 1.00 0.00 C ATOM 293 CG ARG A 20 6.955 10.994 3.571 1.00 0.00 C ATOM 294 CD ARG A 20 5.559 11.528 3.289 1.00 0.00 C ATOM 295 NE ARG A 20 5.198 12.619 4.191 1.00 0.00 N ATOM 296 CZ ARG A 20 4.200 13.470 3.963 1.00 0.00 C ATOM 297 NH1 ARG A 20 3.462 13.359 2.865 1.00 0.00 N ATOM 298 NH2 ARG A 20 3.938 14.434 4.836 1.00 0.00 N ATOM 0 H ARG A 20 6.594 8.686 0.522 1.00 0.00 H new ATOM 0 HA ARG A 20 7.346 11.424 1.109 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.513 9.161 2.559 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.200 9.353 2.993 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.003 10.621 4.594 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.679 11.805 3.493 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.506 11.877 2.258 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.835 10.720 3.389 1.00 0.00 H new ATOM 0 HE ARG A 20 5.743 12.736 5.046 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.658 12.619 2.191 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.699 14.014 2.695 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.501 14.523 5.682 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.173 15.086 4.661 1.00 0.00 H new ATOM 312 N LEU A 21 9.671 9.063 1.032 1.00 0.00 N ATOM 313 CA LEU A 21 11.091 8.831 0.793 1.00 0.00 C ATOM 314 C LEU A 21 11.387 8.757 -0.702 1.00 0.00 C ATOM 315 O LEU A 21 12.296 9.422 -1.197 1.00 0.00 O ATOM 316 CB LEU A 21 11.540 7.539 1.483 1.00 0.00 C ATOM 317 CG LEU A 21 12.787 7.673 2.358 1.00 0.00 C ATOM 318 CD1 LEU A 21 13.007 6.408 3.172 1.00 0.00 C ATOM 319 CD2 LEU A 21 14.007 7.979 1.502 1.00 0.00 C ATOM 0 H LEU A 21 9.145 8.229 1.294 1.00 0.00 H new ATOM 0 HA LEU A 21 11.648 9.670 1.211 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.720 7.170 2.099 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.730 6.784 0.720 1.00 0.00 H new ATOM 0 HG LEU A 21 12.636 8.502 3.049 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.899 6.522 3.788 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.143 6.233 3.813 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.137 5.560 2.499 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.886 8.071 2.140 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.161 7.171 0.787 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.849 8.914 0.965 1.00 0.00 H new ATOM 331 N ALA A 22 10.614 7.943 -1.414 1.00 0.00 N ATOM 332 CA ALA A 22 10.793 7.782 -2.851 1.00 0.00 C ATOM 333 C ALA A 22 12.183 7.242 -3.174 1.00 0.00 C ATOM 334 O ALA A 22 12.826 7.681 -4.128 1.00 0.00 O ATOM 335 CB ALA A 22 10.561 9.106 -3.563 1.00 0.00 C ATOM 0 H ALA A 22 9.858 7.385 -1.018 1.00 0.00 H new ATOM 0 HA ALA A 22 10.059 7.058 -3.205 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.698 8.971 -4.636 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.546 9.451 -3.367 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.273 9.846 -3.197 1.00 0.00 H new ATOM 341 N ASN A 23 12.641 6.287 -2.371 1.00 0.00 N ATOM 342 CA ASN A 23 13.955 5.685 -2.570 1.00 0.00 C ATOM 343 C ASN A 23 13.930 4.696 -3.730 1.00 0.00 C ATOM 344 O ASN A 23 14.880 4.711 -4.540 1.00 0.00 O ATOM 345 CB ASN A 23 14.415 4.981 -1.292 1.00 0.00 C ATOM 346 CG ASN A 23 13.472 3.869 -0.876 1.00 0.00 C ATOM 347 OD1 ASN A 23 13.451 2.797 -1.481 1.00 0.00 O ATOM 348 ND2 ASN A 23 12.685 4.119 0.165 1.00 0.00 N ATOM 349 OXT ASN A 23 12.961 3.912 -3.817 1.00 0.00 O ATOM 0 H ASN A 23 12.122 5.913 -1.576 1.00 0.00 H new ATOM 0 HA ASN A 23 14.660 6.481 -2.811 1.00 0.00 H new ATOM 0 HB2 ASN A 23 15.413 4.570 -1.445 1.00 0.00 H new ATOM 0 HB3 ASN A 23 14.491 5.710 -0.486 1.00 0.00 H new ATOM 0 HD21 ASN A 23 12.031 3.408 0.492 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.735 5.022 0.637 1.00 0.00 H new TER 356 ASN A 23