USER MOD reduce.3.24.130724 H: found=0, std=0, add=140, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 118 hydrogens (8 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 NoAdj-H: A 9 SEP H2 : A 9 SEP N : A 8 GLN C :(H bumps) USER MOD NoAdj-H: A 9 SEP H : A 9 SEP N : A 8 GLN C :(H bumps) USER MOD NoAdj-H: A 14 SEP H2 : A 14 SEP N : A 13 ASN C :(H bumps) USER MOD NoAdj-H: A 14 SEP H : A 14 SEP N : A 13 ASN C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -109:sc= 0.0373 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= -0.0155 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0.0293 K(o=0.029,f=-1.7!) USER MOD Single : A 11 LYS NZ :NH3+ -129:sc= 0.167 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0974 X(o=-0.097,f=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.837 -9.154 5.432 1.00 0.00 N ATOM 2 CA CYS A 1 -6.008 -8.349 4.186 1.00 0.00 C ATOM 3 C CYS A 1 -4.638 -7.931 3.606 1.00 0.00 C ATOM 4 O CYS A 1 -3.676 -7.768 4.360 1.00 0.00 O ATOM 5 CB CYS A 1 -6.937 -7.132 4.441 1.00 0.00 C ATOM 6 SG CYS A 1 -7.485 -6.378 2.874 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.091 -10.145 5.243 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.846 -9.104 5.744 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.455 -8.775 6.178 1.00 0.00 H new ATOM 0 HA CYS A 1 -6.494 -8.971 3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -7.806 -7.449 5.018 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.411 -6.389 5.040 1.00 0.00 H new ATOM 0 HG CYS A 1 -8.261 -5.366 3.127 1.00 0.00 H new ATOM 13 N ARG A 2 -4.536 -7.765 2.274 1.00 0.00 N ATOM 14 CA ARG A 2 -3.318 -7.329 1.556 1.00 0.00 C ATOM 15 C ARG A 2 -3.481 -5.905 0.996 1.00 0.00 C ATOM 16 O ARG A 2 -4.562 -5.544 0.524 1.00 0.00 O ATOM 17 CB ARG A 2 -2.993 -8.291 0.394 1.00 0.00 C ATOM 18 CG ARG A 2 -2.629 -9.730 0.806 1.00 0.00 C ATOM 19 CD ARG A 2 -3.825 -10.692 0.880 1.00 0.00 C ATOM 20 NE ARG A 2 -3.394 -12.046 1.277 1.00 0.00 N ATOM 21 CZ ARG A 2 -2.905 -13.004 0.492 1.00 0.00 C ATOM 22 NH1 ARG A 2 -2.556 -14.158 1.018 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.755 -12.845 -0.809 1.00 0.00 N ATOM 0 H ARG A 2 -5.322 -7.935 1.646 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.499 -7.337 2.276 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.853 -8.330 -0.274 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.164 -7.875 -0.178 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.904 -10.126 0.095 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.139 -9.703 1.779 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.555 -10.315 1.596 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.322 -10.735 -0.089 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.481 -12.275 2.267 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.661 -14.314 2.021 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.181 -14.897 0.423 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.018 -11.963 -1.249 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.376 -13.604 -1.375 1.00 0.00 H new ATOM 34 N LYS A 3 -2.408 -5.102 0.999 1.00 0.00 N ATOM 35 CA LYS A 3 -2.418 -3.737 0.433 1.00 0.00 C ATOM 36 C LYS A 3 -2.334 -3.736 -1.108 1.00 0.00 C ATOM 37 O LYS A 3 -3.058 -2.987 -1.767 1.00 0.00 O ATOM 38 CB LYS A 3 -1.284 -2.910 1.067 1.00 0.00 C ATOM 39 CG LYS A 3 -1.570 -2.593 2.544 1.00 0.00 C ATOM 40 CD LYS A 3 -0.396 -1.862 3.212 1.00 0.00 C ATOM 41 CE LYS A 3 -0.771 -1.503 4.659 1.00 0.00 C ATOM 42 NZ LYS A 3 0.376 -0.925 5.414 1.00 0.00 N ATOM 0 H LYS A 3 -1.508 -5.376 1.392 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.374 -3.274 0.677 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.345 -3.458 0.987 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.158 -1.980 0.513 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.468 -1.979 2.616 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.773 -3.519 3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.492 -2.493 3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.152 -0.958 2.654 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.595 -0.789 4.652 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.127 -2.396 5.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.075 -0.699 6.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.154 -1.614 5.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.701 -0.057 4.941 1.00 0.00 H new ATOM 52 N ALA A 4 -1.489 -4.604 -1.682 1.00 0.00 N ATOM 53 CA ALA A 4 -1.431 -4.896 -3.120 1.00 0.00 C ATOM 54 C ALA A 4 -2.170 -6.204 -3.457 1.00 0.00 C ATOM 55 O ALA A 4 -2.423 -7.023 -2.570 1.00 0.00 O ATOM 56 CB ALA A 4 0.036 -4.936 -3.550 1.00 0.00 C ATOM 0 H ALA A 4 -0.807 -5.137 -1.142 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.942 -4.110 -3.676 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.097 -5.152 -4.617 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.501 -3.971 -3.348 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.558 -5.714 -2.992 1.00 0.00 H new ATOM 62 N GLY A 5 -2.416 -6.485 -4.742 1.00 0.00 N ATOM 63 CA GLY A 5 -3.062 -7.721 -5.236 1.00 0.00 C ATOM 64 C GLY A 5 -2.138 -8.947 -5.206 1.00 0.00 C ATOM 65 O GLY A 5 -2.127 -9.734 -6.150 1.00 0.00 O ATOM 0 H GLY A 5 -2.166 -5.844 -5.495 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.946 -7.927 -4.632 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.405 -7.559 -6.258 1.00 0.00 H new ATOM 69 N VAL A 6 -1.364 -9.081 -4.126 1.00 0.00 N ATOM 70 CA VAL A 6 -0.241 -10.020 -3.907 1.00 0.00 C ATOM 71 C VAL A 6 0.167 -10.094 -2.420 1.00 0.00 C ATOM 72 O VAL A 6 0.416 -11.180 -1.901 1.00 0.00 O ATOM 73 CB VAL A 6 1.031 -9.650 -4.733 1.00 0.00 C ATOM 74 CG1 VAL A 6 0.960 -10.096 -6.202 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.408 -8.153 -4.690 1.00 0.00 C ATOM 0 H VAL A 6 -1.513 -8.489 -3.309 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.617 -10.986 -4.243 1.00 0.00 H new ATOM 0 HB VAL A 6 1.815 -10.212 -4.226 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.877 -9.806 -6.715 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.845 -11.179 -6.248 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.107 -9.620 -6.686 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.302 -7.986 -5.290 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.586 -7.559 -5.090 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.602 -7.856 -3.659 1.00 0.00 H new ATOM 85 N GLY A 7 0.219 -8.939 -1.740 1.00 0.00 N ATOM 86 CA GLY A 7 0.769 -8.740 -0.399 1.00 0.00 C ATOM 87 C GLY A 7 1.295 -7.314 -0.344 1.00 0.00 C ATOM 88 O GLY A 7 0.517 -6.367 -0.440 1.00 0.00 O ATOM 0 H GLY A 7 -0.143 -8.072 -2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.003 -8.898 0.360 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.568 -9.454 -0.199 1.00 0.00 H new ATOM 92 N GLN A 8 2.617 -7.169 -0.308 1.00 0.00 N ATOM 93 CA GLN A 8 3.322 -5.892 -0.470 1.00 0.00 C ATOM 94 C GLN A 8 4.531 -6.032 -1.439 1.00 0.00 C ATOM 95 O GLN A 8 5.635 -5.564 -1.153 1.00 0.00 O ATOM 96 CB GLN A 8 3.680 -5.251 0.893 1.00 0.00 C ATOM 97 CG GLN A 8 2.512 -4.554 1.630 1.00 0.00 C ATOM 98 CD GLN A 8 1.721 -5.460 2.584 1.00 0.00 C ATOM 99 OE1 GLN A 8 0.525 -5.685 2.436 1.00 0.00 O ATOM 100 NE2 GLN A 8 2.339 -5.988 3.621 1.00 0.00 N ATOM 0 H GLN A 8 3.249 -7.956 -0.161 1.00 0.00 H new ATOM 0 HA GLN A 8 2.640 -5.187 -0.945 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.086 -6.026 1.543 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.473 -4.521 0.734 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.909 -3.712 2.197 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.826 -4.144 0.889 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.334 -5.815 3.764 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.823 -6.570 4.280 1.00 0.00 H new HETATM 107 N SEP A 9 4.305 -6.646 -2.614 1.00 0.00 N HETATM 108 CA SEP A 9 5.243 -6.714 -3.763 1.00 0.00 C HETATM 109 CB SEP A 9 5.434 -8.170 -4.236 1.00 0.00 C HETATM 110 OG SEP A 9 6.071 -8.962 -3.237 1.00 0.00 O HETATM 111 C SEP A 9 4.818 -5.777 -4.917 1.00 0.00 C HETATM 112 O SEP A 9 4.324 -6.197 -5.968 1.00 0.00 O HETATM 113 P SEP A 9 6.548 -10.493 -3.503 1.00 0.00 P HETATM 114 O1P SEP A 9 7.573 -10.393 -4.579 1.00 0.00 O HETATM 115 O2P SEP A 9 7.101 -10.905 -2.187 1.00 0.00 O HETATM 116 O3P SEP A 9 5.314 -11.227 -3.894 1.00 0.00 O HETATM 0 HB3 SEP A 9 4.465 -8.604 -4.483 1.00 0.00 H new HETATM 0 HB2 SEP A 9 6.031 -8.183 -5.148 1.00 0.00 H new HETATM 0 HA SEP A 9 6.212 -6.353 -3.418 1.00 0.00 H new ATOM 121 N TRP A 10 4.994 -4.475 -4.679 1.00 0.00 N ATOM 122 CA TRP A 10 4.550 -3.336 -5.510 1.00 0.00 C ATOM 123 C TRP A 10 5.352 -2.055 -5.169 1.00 0.00 C ATOM 124 O TRP A 10 6.453 -2.142 -4.621 1.00 0.00 O ATOM 125 CB TRP A 10 3.028 -3.135 -5.334 1.00 0.00 C ATOM 126 CG TRP A 10 2.617 -2.650 -3.975 1.00 0.00 C ATOM 127 CD1 TRP A 10 2.821 -3.338 -2.837 1.00 0.00 C ATOM 128 CD2 TRP A 10 1.841 -1.482 -3.573 1.00 0.00 C ATOM 129 NE1 TRP A 10 2.375 -2.624 -1.750 1.00 0.00 N ATOM 130 CE2 TRP A 10 1.701 -1.503 -2.154 1.00 0.00 C ATOM 131 CE3 TRP A 10 1.215 -0.420 -4.253 1.00 0.00 C ATOM 132 CZ2 TRP A 10 0.988 -0.536 -1.446 1.00 0.00 C ATOM 133 CZ3 TRP A 10 0.445 0.529 -3.548 1.00 0.00 C ATOM 134 CH2 TRP A 10 0.308 0.456 -2.156 1.00 0.00 C ATOM 0 H TRP A 10 5.485 -4.159 -3.843 1.00 0.00 H new ATOM 0 HA TRP A 10 4.746 -3.554 -6.560 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.680 -2.422 -6.081 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.524 -4.080 -5.536 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.273 -4.317 -2.785 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.525 -2.892 -0.777 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.325 -0.331 -5.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.962 -0.554 -0.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -0.046 1.324 -4.090 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -0.320 1.163 -1.634 1.00 0.00 H new ATOM 144 N LYS A 11 4.819 -0.851 -5.455 1.00 0.00 N ATOM 145 CA LYS A 11 5.523 0.420 -5.192 1.00 0.00 C ATOM 146 C LYS A 11 5.819 0.675 -3.697 1.00 0.00 C ATOM 147 O LYS A 11 6.847 1.266 -3.368 1.00 0.00 O ATOM 148 CB LYS A 11 4.787 1.604 -5.871 1.00 0.00 C ATOM 149 CG LYS A 11 3.471 2.049 -5.207 1.00 0.00 C ATOM 150 CD LYS A 11 3.618 3.126 -4.116 1.00 0.00 C ATOM 151 CE LYS A 11 2.405 3.182 -3.162 1.00 0.00 C ATOM 152 NZ LYS A 11 1.253 3.899 -3.787 1.00 0.00 N ATOM 0 H LYS A 11 3.896 -0.732 -5.872 1.00 0.00 H new ATOM 0 HA LYS A 11 6.509 0.332 -5.648 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.463 2.458 -5.900 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.575 1.330 -6.904 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.802 2.427 -5.980 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.990 1.174 -4.769 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.521 2.929 -3.537 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.748 4.100 -4.588 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.103 2.169 -2.895 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.690 3.684 -2.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.906 4.632 -3.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.561 4.342 -4.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.489 3.222 -3.985 1.00 0.00 H new ATOM 162 N GLU A 12 4.894 0.260 -2.818 1.00 0.00 N ATOM 163 CA GLU A 12 4.836 0.482 -1.360 1.00 0.00 C ATOM 164 C GLU A 12 4.791 1.954 -0.916 1.00 0.00 C ATOM 165 O GLU A 12 3.794 2.364 -0.328 1.00 0.00 O ATOM 166 CB GLU A 12 5.973 -0.243 -0.616 1.00 0.00 C ATOM 167 CG GLU A 12 5.601 -1.685 -0.291 1.00 0.00 C ATOM 168 CD GLU A 12 6.721 -2.363 0.516 1.00 0.00 C ATOM 169 OE1 GLU A 12 7.805 -2.643 -0.051 1.00 0.00 O ATOM 170 OE2 GLU A 12 6.538 -2.593 1.734 1.00 0.00 O ATOM 0 H GLU A 12 4.095 -0.289 -3.135 1.00 0.00 H new ATOM 0 HA GLU A 12 3.874 0.050 -1.082 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.876 -0.228 -1.227 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.203 0.291 0.306 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.671 -1.707 0.277 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.424 -2.238 -1.214 1.00 0.00 H new ATOM 175 N ASN A 13 5.851 2.731 -1.161 1.00 0.00 N ATOM 176 CA ASN A 13 6.063 4.082 -0.628 1.00 0.00 C ATOM 177 C ASN A 13 4.836 5.006 -0.806 1.00 0.00 C ATOM 178 O ASN A 13 4.521 5.412 -1.927 1.00 0.00 O ATOM 179 CB ASN A 13 7.333 4.669 -1.266 1.00 0.00 C ATOM 180 CG ASN A 13 7.743 5.988 -0.617 1.00 0.00 C ATOM 181 OD1 ASN A 13 8.573 6.022 0.287 1.00 0.00 O ATOM 182 ND2 ASN A 13 7.177 7.103 -1.039 1.00 0.00 N ATOM 0 H ASN A 13 6.617 2.424 -1.761 1.00 0.00 H new ATOM 0 HA ASN A 13 6.198 4.011 0.451 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.149 3.952 -1.175 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.164 4.826 -2.331 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.429 7.995 -0.614 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.488 7.072 -1.790 1.00 0.00 H new HETATM 188 N SEP A 14 4.157 5.282 0.319 1.00 0.00 N HETATM 189 CA SEP A 14 2.891 6.044 0.463 1.00 0.00 C HETATM 190 CB SEP A 14 2.954 7.451 -0.173 1.00 0.00 C HETATM 191 OG SEP A 14 4.018 8.241 0.351 1.00 0.00 O HETATM 192 C SEP A 14 1.692 5.210 -0.049 1.00 0.00 C HETATM 193 O SEP A 14 1.170 5.468 -1.143 1.00 0.00 O HETATM 194 P SEP A 14 3.800 9.405 1.467 1.00 0.00 P HETATM 195 O1P SEP A 14 2.975 10.436 0.779 1.00 0.00 O HETATM 196 O2P SEP A 14 3.127 8.738 2.614 1.00 0.00 O HETATM 197 O3P SEP A 14 5.189 9.851 1.759 1.00 0.00 O HETATM 0 HB3 SEP A 14 3.076 7.353 -1.252 1.00 0.00 H new HETATM 0 HB2 SEP A 14 2.008 7.965 -0.005 1.00 0.00 H new HETATM 0 HA SEP A 14 2.740 6.224 1.527 1.00 0.00 H new ATOM 202 N PRO A 15 1.276 4.163 0.699 1.00 0.00 N ATOM 203 CA PRO A 15 0.308 3.169 0.232 1.00 0.00 C ATOM 204 C PRO A 15 -1.161 3.623 0.334 1.00 0.00 C ATOM 205 O PRO A 15 -2.000 3.115 -0.408 1.00 0.00 O ATOM 206 CB PRO A 15 0.573 1.947 1.117 1.00 0.00 C ATOM 207 CG PRO A 15 1.018 2.551 2.446 1.00 0.00 C ATOM 208 CD PRO A 15 1.816 3.772 1.999 1.00 0.00 C ATOM 0 HA PRO A 15 0.440 2.975 -0.832 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.322 1.336 1.235 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.344 1.304 0.691 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.169 2.827 3.071 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.627 1.857 3.024 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.720 4.584 2.720 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.878 3.536 1.924 1.00 0.00 H new ATOM 213 N LEU A 16 -1.471 4.576 1.225 1.00 0.00 N ATOM 214 CA LEU A 16 -2.800 5.149 1.450 1.00 0.00 C ATOM 215 C LEU A 16 -2.628 6.611 1.909 1.00 0.00 C ATOM 216 O LEU A 16 -1.923 7.380 1.253 1.00 0.00 O ATOM 217 CB LEU A 16 -3.631 4.226 2.387 1.00 0.00 C ATOM 218 CG LEU A 16 -2.918 3.740 3.678 1.00 0.00 C ATOM 219 CD1 LEU A 16 -3.759 3.988 4.939 1.00 0.00 C ATOM 220 CD2 LEU A 16 -2.604 2.237 3.596 1.00 0.00 C ATOM 0 H LEU A 16 -0.765 4.986 1.837 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.393 5.193 0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.538 4.758 2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.943 3.351 1.817 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.997 4.318 3.751 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.216 3.631 5.814 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.953 5.056 5.043 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.706 3.454 4.856 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.105 1.919 4.511 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.532 1.678 3.476 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.953 2.047 2.743 1.00 0.00 H new ATOM 231 N ASN A 17 -3.231 6.982 3.042 1.00 0.00 N ATOM 232 CA ASN A 17 -3.079 8.282 3.721 1.00 0.00 C ATOM 233 C ASN A 17 -3.795 8.317 5.085 1.00 0.00 C ATOM 234 O ASN A 17 -3.173 8.643 6.096 1.00 0.00 O ATOM 235 CB ASN A 17 -3.533 9.462 2.822 1.00 0.00 C ATOM 236 CG ASN A 17 -2.443 10.520 2.646 1.00 0.00 C ATOM 237 OD1 ASN A 17 -2.003 10.812 1.540 1.00 0.00 O ATOM 238 ND2 ASN A 17 -1.980 11.138 3.722 1.00 0.00 N ATOM 0 H ASN A 17 -3.869 6.359 3.538 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.013 8.404 3.913 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.823 9.078 1.844 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.418 9.926 3.257 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.260 11.854 3.628 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.344 10.898 4.644 1.00 0.00 H new ATOM 244 N VAL A 18 -5.087 7.959 5.106 1.00 0.00 N ATOM 245 CA VAL A 18 -5.920 7.874 6.332 1.00 0.00 C ATOM 246 C VAL A 18 -6.456 6.448 6.563 1.00 0.00 C ATOM 247 O VAL A 18 -6.561 6.015 7.712 1.00 0.00 O ATOM 248 CB VAL A 18 -7.096 8.885 6.266 1.00 0.00 C ATOM 249 CG1 VAL A 18 -8.001 8.839 7.511 1.00 0.00 C ATOM 250 CG2 VAL A 18 -6.581 10.328 6.107 1.00 0.00 C ATOM 0 H VAL A 18 -5.600 7.714 4.259 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.280 8.129 7.177 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.682 8.588 5.396 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.804 9.568 7.404 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.428 7.841 7.614 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.412 9.074 8.398 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.427 11.014 6.064 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.949 10.585 6.957 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.002 10.408 5.187 1.00 0.00 H new ATOM 260 N SER A 19 -6.770 5.713 5.483 1.00 0.00 N ATOM 261 CA SER A 19 -7.466 4.408 5.483 1.00 0.00 C ATOM 262 C SER A 19 -7.536 3.796 4.076 1.00 0.00 C ATOM 263 O SER A 19 -7.233 2.591 3.921 1.00 0.00 O ATOM 264 CB SER A 19 -8.880 4.559 6.068 1.00 0.00 C ATOM 265 OG SER A 19 -9.436 3.274 6.303 1.00 0.00 O ATOM 266 OXT SER A 19 -7.862 4.536 3.117 1.00 0.00 O ATOM 0 H SER A 19 -6.536 6.024 4.540 1.00 0.00 H new ATOM 0 HA SER A 19 -6.888 3.728 6.109 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.841 5.126 6.998 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.512 5.120 5.379 1.00 0.00 H new ATOM 0 HG SER A 19 -10.337 3.371 6.677 1.00 0.00 H new TER 271 SER A 19