USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 250 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 153:sc= 0.0177 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.442 K(o=-0.44,f=-1) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00434 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.172 X(o=0.17,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -24.981 1.881 6.397 1.00 0.00 N ATOM 2 CA HIS A 1 -24.662 0.972 5.254 1.00 0.00 C ATOM 3 C HIS A 1 -24.436 -0.460 5.756 1.00 0.00 C ATOM 4 O HIS A 1 -24.057 -0.676 6.892 1.00 0.00 O ATOM 5 CB HIS A 1 -23.378 1.532 4.635 1.00 0.00 C ATOM 6 CG HIS A 1 -23.704 2.227 3.342 1.00 0.00 C ATOM 7 ND1 HIS A 1 -24.008 1.529 2.183 1.00 0.00 N ATOM 8 CD2 HIS A 1 -23.777 3.556 3.008 1.00 0.00 C ATOM 9 CE1 HIS A 1 -24.248 2.433 1.216 1.00 0.00 C ATOM 10 NE2 HIS A 1 -24.120 3.685 1.666 1.00 0.00 N ATOM 0 H1 HIS A 1 -24.690 2.851 6.161 1.00 0.00 H new ATOM 0 H2 HIS A 1 -26.005 1.862 6.581 1.00 0.00 H new ATOM 0 H3 HIS A 1 -24.471 1.563 7.246 1.00 0.00 H new ATOM 0 HA HIS A 1 -25.475 0.929 4.530 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -22.904 2.230 5.325 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -22.666 0.726 4.457 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -23.596 4.378 3.685 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -24.512 2.178 0.200 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -24.247 4.549 1.139 1.00 0.00 H new ATOM 17 N SER A 2 -24.663 -1.438 4.912 1.00 0.00 N ATOM 18 CA SER A 2 -24.462 -2.861 5.331 1.00 0.00 C ATOM 19 C SER A 2 -23.500 -3.582 4.373 1.00 0.00 C ATOM 20 O SER A 2 -23.569 -4.784 4.205 1.00 0.00 O ATOM 21 CB SER A 2 -25.856 -3.491 5.265 1.00 0.00 C ATOM 22 OG SER A 2 -26.723 -2.812 6.164 1.00 0.00 O ATOM 0 H SER A 2 -24.979 -1.312 3.950 1.00 0.00 H new ATOM 0 HA SER A 2 -24.022 -2.935 6.325 1.00 0.00 H new ATOM 0 HB2 SER A 2 -26.247 -3.430 4.249 1.00 0.00 H new ATOM 0 HB3 SER A 2 -25.802 -4.549 5.523 1.00 0.00 H new ATOM 0 HG SER A 2 -27.616 -3.213 6.122 1.00 0.00 H new ATOM 28 N VAL A 3 -22.598 -2.858 3.751 1.00 0.00 N ATOM 29 CA VAL A 3 -21.629 -3.507 2.811 1.00 0.00 C ATOM 30 C VAL A 3 -20.178 -3.157 3.195 1.00 0.00 C ATOM 31 O VAL A 3 -19.267 -3.283 2.397 1.00 0.00 O ATOM 32 CB VAL A 3 -21.995 -2.952 1.425 1.00 0.00 C ATOM 33 CG1 VAL A 3 -21.433 -1.537 1.248 1.00 0.00 C ATOM 34 CG2 VAL A 3 -21.421 -3.869 0.339 1.00 0.00 C ATOM 0 H VAL A 3 -22.492 -1.849 3.854 1.00 0.00 H new ATOM 0 HA VAL A 3 -21.689 -4.595 2.838 1.00 0.00 H new ATOM 0 HB VAL A 3 -23.081 -2.912 1.339 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -21.702 -1.160 0.261 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -21.850 -0.882 2.013 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -20.348 -1.562 1.344 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -21.680 -3.476 -0.644 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -20.336 -3.914 0.437 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -21.837 -4.870 0.451 1.00 0.00 H new ATOM 44 N SER A 4 -19.959 -2.725 4.415 1.00 0.00 N ATOM 45 CA SER A 4 -18.573 -2.372 4.855 1.00 0.00 C ATOM 46 C SER A 4 -17.806 -3.629 5.286 1.00 0.00 C ATOM 47 O SER A 4 -16.591 -3.673 5.231 1.00 0.00 O ATOM 48 CB SER A 4 -18.755 -1.418 6.038 1.00 0.00 C ATOM 49 OG SER A 4 -17.572 -0.647 6.211 1.00 0.00 O ATOM 0 H SER A 4 -20.681 -2.602 5.125 1.00 0.00 H new ATOM 0 HA SER A 4 -17.996 -1.915 4.051 1.00 0.00 H new ATOM 0 HB2 SER A 4 -19.607 -0.762 5.862 1.00 0.00 H new ATOM 0 HB3 SER A 4 -18.970 -1.983 6.945 1.00 0.00 H new ATOM 0 HG SER A 4 -17.688 -0.035 6.967 1.00 0.00 H new ATOM 55 N HIS A 5 -18.511 -4.647 5.704 1.00 0.00 N ATOM 56 CA HIS A 5 -17.836 -5.915 6.136 1.00 0.00 C ATOM 57 C HIS A 5 -17.153 -6.606 4.947 1.00 0.00 C ATOM 58 O HIS A 5 -16.255 -7.408 5.119 1.00 0.00 O ATOM 59 CB HIS A 5 -18.952 -6.800 6.715 1.00 0.00 C ATOM 60 CG HIS A 5 -19.948 -7.158 5.640 1.00 0.00 C ATOM 61 ND1 HIS A 5 -19.769 -8.244 4.796 1.00 0.00 N ATOM 62 CD2 HIS A 5 -21.136 -6.582 5.259 1.00 0.00 C ATOM 63 CE1 HIS A 5 -20.822 -8.287 3.960 1.00 0.00 C ATOM 64 NE2 HIS A 5 -21.685 -7.296 4.199 1.00 0.00 N ATOM 0 H HIS A 5 -19.529 -4.659 5.766 1.00 0.00 H new ATOM 0 HA HIS A 5 -17.054 -5.722 6.870 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -18.522 -7.708 7.139 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -19.456 -6.276 7.527 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -21.577 -5.707 5.714 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -20.954 -9.032 3.189 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -22.559 -7.104 3.709 1.00 0.00 H new ATOM 72 N ALA A 6 -17.567 -6.296 3.747 1.00 0.00 N ATOM 73 CA ALA A 6 -16.945 -6.923 2.543 1.00 0.00 C ATOM 74 C ALA A 6 -15.866 -5.995 1.970 1.00 0.00 C ATOM 75 O ALA A 6 -15.795 -5.767 0.775 1.00 0.00 O ATOM 76 CB ALA A 6 -18.097 -7.104 1.550 1.00 0.00 C ATOM 0 H ALA A 6 -18.314 -5.631 3.548 1.00 0.00 H new ATOM 0 HA ALA A 6 -16.458 -7.872 2.768 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -17.720 -7.561 0.635 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -18.859 -7.747 1.990 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -18.533 -6.132 1.317 1.00 0.00 H new ATOM 82 N ARG A 7 -15.025 -5.456 2.819 1.00 0.00 N ATOM 83 CA ARG A 7 -13.947 -4.539 2.338 1.00 0.00 C ATOM 84 C ARG A 7 -12.567 -5.082 2.743 1.00 0.00 C ATOM 85 O ARG A 7 -11.992 -4.642 3.723 1.00 0.00 O ATOM 86 CB ARG A 7 -14.227 -3.197 3.025 1.00 0.00 C ATOM 87 CG ARG A 7 -15.500 -2.569 2.443 1.00 0.00 C ATOM 88 CD ARG A 7 -15.244 -2.123 1.000 1.00 0.00 C ATOM 89 NE ARG A 7 -16.324 -2.765 0.198 1.00 0.00 N ATOM 90 CZ ARG A 7 -17.018 -2.053 -0.652 1.00 0.00 C ATOM 91 NH1 ARG A 7 -17.924 -1.217 -0.217 1.00 0.00 N ATOM 92 NH2 ARG A 7 -16.806 -2.181 -1.935 1.00 0.00 N ATOM 0 H ARG A 7 -15.040 -5.613 3.827 1.00 0.00 H new ATOM 0 HA ARG A 7 -13.941 -4.443 1.252 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -14.342 -3.345 4.099 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -13.382 -2.523 2.885 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -16.318 -3.289 2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -15.806 -1.716 3.049 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -15.279 -1.037 0.911 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -14.258 -2.439 0.659 1.00 0.00 H new ATOM 0 HE ARG A 7 -16.522 -3.759 0.312 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -18.089 -1.120 0.785 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -18.465 -0.662 -0.879 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -16.100 -2.835 -2.272 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -17.346 -1.627 -2.599 1.00 0.00 H new ATOM 106 N PRO A 8 -12.078 -6.024 1.970 1.00 0.00 N ATOM 107 CA PRO A 8 -10.751 -6.630 2.248 1.00 0.00 C ATOM 108 C PRO A 8 -9.636 -5.631 1.909 1.00 0.00 C ATOM 109 O PRO A 8 -9.195 -5.541 0.778 1.00 0.00 O ATOM 110 CB PRO A 8 -10.712 -7.848 1.323 1.00 0.00 C ATOM 111 CG PRO A 8 -11.656 -7.522 0.209 1.00 0.00 C ATOM 112 CD PRO A 8 -12.709 -6.607 0.776 1.00 0.00 C ATOM 0 HA PRO A 8 -10.605 -6.901 3.294 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.704 -8.025 0.947 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.020 -8.752 1.848 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.129 -7.040 -0.614 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.109 -8.429 -0.191 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.994 -5.836 0.060 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -13.616 -7.155 1.032 1.00 0.00 H new ATOM 120 N ARG A 9 -9.197 -4.868 2.887 1.00 0.00 N ATOM 121 CA ARG A 9 -8.124 -3.845 2.650 1.00 0.00 C ATOM 122 C ARG A 9 -8.547 -2.869 1.538 1.00 0.00 C ATOM 123 O ARG A 9 -7.730 -2.383 0.777 1.00 0.00 O ATOM 124 CB ARG A 9 -6.879 -4.639 2.240 1.00 0.00 C ATOM 125 CG ARG A 9 -6.114 -5.076 3.493 1.00 0.00 C ATOM 126 CD ARG A 9 -4.942 -5.976 3.091 1.00 0.00 C ATOM 127 NE ARG A 9 -5.478 -7.367 3.165 1.00 0.00 N ATOM 128 CZ ARG A 9 -6.101 -7.884 2.139 1.00 0.00 C ATOM 129 NH1 ARG A 9 -5.421 -8.290 1.099 1.00 0.00 N ATOM 130 NH2 ARG A 9 -7.403 -7.993 2.156 1.00 0.00 N ATOM 0 H ARG A 9 -9.540 -4.911 3.847 1.00 0.00 H new ATOM 0 HA ARG A 9 -7.935 -3.242 3.538 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -7.168 -5.512 1.655 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.238 -4.028 1.605 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.747 -4.202 4.031 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.780 -5.610 4.170 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.591 -5.741 2.086 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.094 -5.844 3.763 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.358 -7.915 4.017 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.405 -8.203 1.089 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.907 -8.694 0.298 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.931 -7.675 2.969 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.892 -8.396 1.356 1.00 0.00 H new ATOM 144 N TRP A 10 -9.825 -2.580 1.449 1.00 0.00 N ATOM 145 CA TRP A 10 -10.322 -1.637 0.398 1.00 0.00 C ATOM 146 C TRP A 10 -9.788 -0.224 0.655 1.00 0.00 C ATOM 147 O TRP A 10 -9.709 0.219 1.785 1.00 0.00 O ATOM 148 CB TRP A 10 -11.849 -1.667 0.527 1.00 0.00 C ATOM 149 CG TRP A 10 -12.468 -0.944 -0.627 1.00 0.00 C ATOM 150 CD1 TRP A 10 -12.607 0.399 -0.718 1.00 0.00 C ATOM 151 CD2 TRP A 10 -13.034 -1.497 -1.850 1.00 0.00 C ATOM 152 NE1 TRP A 10 -13.217 0.705 -1.920 1.00 0.00 N ATOM 153 CE2 TRP A 10 -13.502 -0.431 -2.652 1.00 0.00 C ATOM 154 CE3 TRP A 10 -13.183 -2.809 -2.337 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -14.098 -0.656 -3.893 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -13.784 -3.040 -3.585 1.00 0.00 C ATOM 157 CH2 TRP A 10 -14.240 -1.965 -4.362 1.00 0.00 C ATOM 0 H TRP A 10 -10.547 -2.959 2.062 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.991 -1.922 -0.601 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -12.201 -2.698 0.553 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -12.153 -1.202 1.465 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.293 1.115 0.027 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.430 1.653 -2.229 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.833 -3.643 -1.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.447 0.175 -4.487 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -13.896 -4.051 -3.948 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.700 -2.148 -5.322 1.00 0.00 H new ATOM 168 N PHE A 11 -9.415 0.479 -0.395 1.00 0.00 N ATOM 169 CA PHE A 11 -8.871 1.873 -0.249 1.00 0.00 C ATOM 170 C PHE A 11 -7.509 1.871 0.472 1.00 0.00 C ATOM 171 O PHE A 11 -6.986 2.916 0.812 1.00 0.00 O ATOM 172 CB PHE A 11 -9.914 2.645 0.571 1.00 0.00 C ATOM 173 CG PHE A 11 -10.009 4.064 0.062 1.00 0.00 C ATOM 174 CD1 PHE A 11 -10.714 4.341 -1.116 1.00 0.00 C ATOM 175 CD2 PHE A 11 -9.395 5.104 0.770 1.00 0.00 C ATOM 176 CE1 PHE A 11 -10.802 5.656 -1.586 1.00 0.00 C ATOM 177 CE2 PHE A 11 -9.484 6.420 0.300 1.00 0.00 C ATOM 178 CZ PHE A 11 -10.187 6.695 -0.878 1.00 0.00 C ATOM 0 H PHE A 11 -9.465 0.142 -1.356 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.701 2.331 -1.223 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.885 2.155 0.497 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.636 2.644 1.625 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -11.190 3.540 -1.662 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -8.852 4.891 1.679 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -11.345 5.869 -2.495 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -9.010 7.222 0.846 1.00 0.00 H new ATOM 0 HZ PHE A 11 -10.255 7.710 -1.241 1.00 0.00 H new ATOM 188 N TRP A 12 -6.924 0.715 0.699 1.00 0.00 N ATOM 189 CA TRP A 12 -5.597 0.667 1.390 1.00 0.00 C ATOM 190 C TRP A 12 -4.541 -0.007 0.500 1.00 0.00 C ATOM 191 O TRP A 12 -3.402 -0.166 0.898 1.00 0.00 O ATOM 192 CB TRP A 12 -5.830 -0.158 2.663 1.00 0.00 C ATOM 193 CG TRP A 12 -6.857 0.510 3.525 1.00 0.00 C ATOM 194 CD1 TRP A 12 -7.948 -0.100 4.043 1.00 0.00 C ATOM 195 CD2 TRP A 12 -6.912 1.896 3.978 1.00 0.00 C ATOM 196 NE1 TRP A 12 -8.670 0.821 4.778 1.00 0.00 N ATOM 197 CE2 TRP A 12 -8.071 2.065 4.770 1.00 0.00 C ATOM 198 CE3 TRP A 12 -6.077 3.011 3.780 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -8.393 3.296 5.344 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -6.397 4.252 4.357 1.00 0.00 C ATOM 201 CH2 TRP A 12 -7.552 4.393 5.138 1.00 0.00 C ATOM 0 H TRP A 12 -7.308 -0.192 0.436 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.225 1.667 1.614 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.162 -1.162 2.400 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.895 -0.265 3.213 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.212 -1.138 3.905 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.539 0.608 5.267 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -5.184 2.913 3.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -9.286 3.400 5.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.749 5.101 4.198 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.792 5.349 5.580 1.00 0.00 H new ATOM 212 N PHE A 13 -4.903 -0.390 -0.701 1.00 0.00 N ATOM 213 CA PHE A 13 -3.910 -1.038 -1.610 1.00 0.00 C ATOM 214 C PHE A 13 -2.877 -0.009 -2.061 1.00 0.00 C ATOM 215 O PHE A 13 -1.689 -0.271 -2.070 1.00 0.00 O ATOM 216 CB PHE A 13 -4.721 -1.559 -2.799 1.00 0.00 C ATOM 217 CG PHE A 13 -3.906 -2.586 -3.549 1.00 0.00 C ATOM 218 CD1 PHE A 13 -3.824 -3.898 -3.070 1.00 0.00 C ATOM 219 CD2 PHE A 13 -3.233 -2.225 -4.722 1.00 0.00 C ATOM 220 CE1 PHE A 13 -3.069 -4.851 -3.764 1.00 0.00 C ATOM 221 CE2 PHE A 13 -2.479 -3.178 -5.417 1.00 0.00 C ATOM 222 CZ PHE A 13 -2.396 -4.491 -4.938 1.00 0.00 C ATOM 0 H PHE A 13 -5.840 -0.282 -1.089 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.365 -1.846 -1.122 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.654 -2.002 -2.451 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.987 -0.735 -3.461 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.343 -4.176 -2.165 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.295 -1.212 -5.091 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.006 -5.864 -3.394 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.961 -2.900 -6.323 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.813 -5.226 -5.474 1.00 0.00 H new ATOM 232 N SER A 14 -3.324 1.168 -2.407 1.00 0.00 N ATOM 233 CA SER A 14 -2.374 2.241 -2.832 1.00 0.00 C ATOM 234 C SER A 14 -1.471 2.604 -1.653 1.00 0.00 C ATOM 235 O SER A 14 -0.299 2.892 -1.816 1.00 0.00 O ATOM 236 CB SER A 14 -3.242 3.433 -3.245 1.00 0.00 C ATOM 237 OG SER A 14 -4.196 3.704 -2.225 1.00 0.00 O ATOM 0 H SER A 14 -4.308 1.435 -2.414 1.00 0.00 H new ATOM 0 HA SER A 14 -1.733 1.928 -3.656 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.617 4.310 -3.415 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.750 3.217 -4.185 1.00 0.00 H new ATOM 0 HG SER A 14 -4.750 4.468 -2.490 1.00 0.00 H new ATOM 243 N LEU A 15 -2.012 2.557 -0.464 1.00 0.00 N ATOM 244 CA LEU A 15 -1.203 2.861 0.755 1.00 0.00 C ATOM 245 C LEU A 15 -0.102 1.805 0.904 1.00 0.00 C ATOM 246 O LEU A 15 1.038 2.122 1.188 1.00 0.00 O ATOM 247 CB LEU A 15 -2.196 2.779 1.921 1.00 0.00 C ATOM 248 CG LEU A 15 -1.631 3.512 3.141 1.00 0.00 C ATOM 249 CD1 LEU A 15 -2.777 3.894 4.079 1.00 0.00 C ATOM 250 CD2 LEU A 15 -0.653 2.596 3.882 1.00 0.00 C ATOM 0 H LEU A 15 -2.987 2.319 -0.283 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.718 3.836 0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.149 3.221 1.630 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.391 1.736 2.171 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.109 4.412 2.814 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.377 4.416 4.948 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.475 4.546 3.554 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.297 2.993 4.404 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.251 3.119 4.750 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.174 1.696 4.209 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.164 2.320 3.215 1.00 0.00 H new ATOM 262 N LEU A 16 -0.437 0.552 0.691 1.00 0.00 N ATOM 263 CA LEU A 16 0.584 -0.536 0.797 1.00 0.00 C ATOM 264 C LEU A 16 1.676 -0.329 -0.254 1.00 0.00 C ATOM 265 O LEU A 16 2.847 -0.534 0.004 1.00 0.00 O ATOM 266 CB LEU A 16 -0.182 -1.838 0.534 1.00 0.00 C ATOM 267 CG LEU A 16 0.642 -3.030 1.030 1.00 0.00 C ATOM 268 CD1 LEU A 16 -0.269 -4.010 1.771 1.00 0.00 C ATOM 269 CD2 LEU A 16 1.283 -3.741 -0.167 1.00 0.00 C ATOM 0 H LEU A 16 -1.377 0.238 0.448 1.00 0.00 H new ATOM 0 HA LEU A 16 1.074 -0.550 1.770 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.146 -1.813 1.042 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.386 -1.943 -0.532 1.00 0.00 H new ATOM 0 HG LEU A 16 1.421 -2.675 1.705 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.319 -4.858 2.123 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.728 -3.508 2.623 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.048 -4.364 1.096 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.870 -4.589 0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.503 -4.094 -0.841 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.933 -3.046 -0.698 1.00 0.00 H new ATOM 281 N LEU A 17 1.294 0.095 -1.429 1.00 0.00 N ATOM 282 CA LEU A 17 2.300 0.349 -2.508 1.00 0.00 C ATOM 283 C LEU A 17 3.267 1.442 -2.051 1.00 0.00 C ATOM 284 O LEU A 17 4.456 1.389 -2.308 1.00 0.00 O ATOM 285 CB LEU A 17 1.484 0.813 -3.720 1.00 0.00 C ATOM 286 CG LEU A 17 2.292 0.590 -5.002 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.359 0.123 -6.121 1.00 0.00 C ATOM 288 CD2 LEU A 17 2.967 1.901 -5.415 1.00 0.00 C ATOM 0 H LEU A 17 0.325 0.278 -1.691 1.00 0.00 H new ATOM 0 HA LEU A 17 2.895 -0.533 -2.746 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.545 0.263 -3.770 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.230 1.868 -3.617 1.00 0.00 H new ATOM 0 HG LEU A 17 3.052 -0.170 -4.823 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.935 -0.035 -7.033 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.879 -0.811 -5.828 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.597 0.882 -6.300 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.542 1.743 -6.327 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.207 2.661 -5.593 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.633 2.234 -4.619 1.00 0.00 H new ATOM 300 N LEU A 18 2.753 2.419 -1.352 1.00 0.00 N ATOM 301 CA LEU A 18 3.614 3.525 -0.836 1.00 0.00 C ATOM 302 C LEU A 18 4.521 2.994 0.278 1.00 0.00 C ATOM 303 O LEU A 18 5.677 3.362 0.383 1.00 0.00 O ATOM 304 CB LEU A 18 2.638 4.574 -0.291 1.00 0.00 C ATOM 305 CG LEU A 18 3.325 5.943 -0.244 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.315 7.036 -0.603 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.867 6.196 1.166 1.00 0.00 C ATOM 0 H LEU A 18 1.764 2.499 -1.114 1.00 0.00 H new ATOM 0 HA LEU A 18 4.262 3.945 -1.605 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.751 4.623 -0.923 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.303 4.290 0.707 1.00 0.00 H new ATOM 0 HG LEU A 18 4.148 5.958 -0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.805 8.009 -0.569 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.929 6.859 -1.607 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.492 7.019 0.111 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.356 7.170 1.199 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.044 6.179 1.881 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.588 5.420 1.423 1.00 0.00 H new ATOM 319 N ALA A 19 4.001 2.118 1.097 1.00 0.00 N ATOM 320 CA ALA A 19 4.819 1.535 2.205 1.00 0.00 C ATOM 321 C ALA A 19 5.946 0.670 1.623 1.00 0.00 C ATOM 322 O ALA A 19 7.054 0.661 2.126 1.00 0.00 O ATOM 323 CB ALA A 19 3.844 0.676 3.015 1.00 0.00 C ATOM 0 H ALA A 19 3.040 1.779 1.047 1.00 0.00 H new ATOM 0 HA ALA A 19 5.288 2.302 2.822 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.373 0.213 3.849 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.039 1.303 3.399 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.425 -0.101 2.375 1.00 0.00 H new ATOM 329 N ALA A 20 5.667 -0.048 0.558 1.00 0.00 N ATOM 330 CA ALA A 20 6.718 -0.906 -0.072 1.00 0.00 C ATOM 331 C ALA A 20 7.868 -0.031 -0.590 1.00 0.00 C ATOM 332 O ALA A 20 9.027 -0.359 -0.425 1.00 0.00 O ATOM 333 CB ALA A 20 6.015 -1.616 -1.233 1.00 0.00 C ATOM 0 H ALA A 20 4.756 -0.075 0.100 1.00 0.00 H new ATOM 0 HA ALA A 20 7.149 -1.617 0.633 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.725 -2.266 -1.745 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.189 -2.213 -0.847 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.631 -0.875 -1.934 1.00 0.00 H new ATOM 339 N GLY A 21 7.549 1.085 -1.205 1.00 0.00 N ATOM 340 CA GLY A 21 8.615 1.995 -1.726 1.00 0.00 C ATOM 341 C GLY A 21 9.466 2.505 -0.557 1.00 0.00 C ATOM 342 O GLY A 21 10.671 2.622 -0.664 1.00 0.00 O ATOM 0 H GLY A 21 6.594 1.403 -1.368 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.242 1.465 -2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.165 2.834 -2.256 1.00 0.00 H new ATOM 346 N VAL A 22 8.845 2.799 0.562 1.00 0.00 N ATOM 347 CA VAL A 22 9.613 3.292 1.749 1.00 0.00 C ATOM 348 C VAL A 22 10.571 2.194 2.241 1.00 0.00 C ATOM 349 O VAL A 22 11.702 2.464 2.596 1.00 0.00 O ATOM 350 CB VAL A 22 8.553 3.610 2.817 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.235 4.099 4.099 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.613 4.705 2.302 1.00 0.00 C ATOM 0 H VAL A 22 7.838 2.718 0.704 1.00 0.00 H new ATOM 0 HA VAL A 22 10.219 4.168 1.517 1.00 0.00 H new ATOM 0 HB VAL A 22 7.983 2.705 3.029 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.478 4.322 4.851 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.902 3.323 4.475 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.810 5.000 3.884 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.863 4.928 3.061 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.188 5.605 2.085 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.118 4.362 1.393 1.00 0.00 H new ATOM 362 N GLY A 23 10.123 0.959 2.253 1.00 0.00 N ATOM 363 CA GLY A 23 11.001 -0.162 2.708 1.00 0.00 C ATOM 364 C GLY A 23 12.200 -0.296 1.763 1.00 0.00 C ATOM 365 O GLY A 23 13.320 -0.490 2.198 1.00 0.00 O ATOM 0 H GLY A 23 9.184 0.681 1.966 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.346 0.024 3.725 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.436 -1.094 2.728 1.00 0.00 H new ATOM 369 N ILE A 24 11.976 -0.185 0.474 1.00 0.00 N ATOM 370 CA ILE A 24 13.108 -0.296 -0.498 1.00 0.00 C ATOM 371 C ILE A 24 14.075 0.880 -0.307 1.00 0.00 C ATOM 372 O ILE A 24 15.274 0.719 -0.412 1.00 0.00 O ATOM 373 CB ILE A 24 12.464 -0.251 -1.891 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.593 -1.496 -2.098 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.556 -0.216 -2.966 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.453 -1.169 -3.064 1.00 0.00 C ATOM 0 H ILE A 24 11.060 -0.023 0.055 1.00 0.00 H new ATOM 0 HA ILE A 24 13.683 -1.212 -0.358 1.00 0.00 H new ATOM 0 HB ILE A 24 11.847 0.644 -1.969 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.196 -2.313 -2.495 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.189 -1.833 -1.143 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.094 -0.184 -3.953 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.176 0.670 -2.827 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.176 -1.109 -2.884 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.835 -2.055 -3.210 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.844 -0.366 -2.649 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.867 -0.853 -4.022 1.00 0.00 H new ATOM 388 N TYR A 25 13.569 2.056 -0.007 1.00 0.00 N ATOM 389 CA TYR A 25 14.480 3.223 0.212 1.00 0.00 C ATOM 390 C TYR A 25 15.350 2.974 1.451 1.00 0.00 C ATOM 391 O TYR A 25 16.453 3.475 1.557 1.00 0.00 O ATOM 392 CB TYR A 25 13.570 4.433 0.424 1.00 0.00 C ATOM 393 CG TYR A 25 14.347 5.691 0.117 1.00 0.00 C ATOM 394 CD1 TYR A 25 15.100 6.312 1.122 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.318 6.235 -1.172 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.820 7.478 0.837 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.038 7.401 -1.457 1.00 0.00 C ATOM 398 CZ TYR A 25 15.789 8.023 -0.452 1.00 0.00 C ATOM 399 OH TYR A 25 16.499 9.172 -0.734 1.00 0.00 O ATOM 0 H TYR A 25 12.574 2.255 0.094 1.00 0.00 H new ATOM 0 HA TYR A 25 15.152 3.382 -0.632 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.695 4.364 -0.222 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.207 4.456 1.451 1.00 0.00 H new ATOM 0 HD1 TYR A 25 15.125 5.891 2.116 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.740 5.755 -1.947 1.00 0.00 H new ATOM 0 HE1 TYR A 25 16.400 7.957 1.612 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.014 7.821 -2.452 1.00 0.00 H new ATOM 0 HH TYR A 25 16.369 9.414 -1.675 1.00 0.00 H new ATOM 409 N LEU A 26 14.870 2.179 2.376 1.00 0.00 N ATOM 410 CA LEU A 26 15.676 1.861 3.590 1.00 0.00 C ATOM 411 C LEU A 26 16.702 0.774 3.238 1.00 0.00 C ATOM 412 O LEU A 26 17.738 0.658 3.865 1.00 0.00 O ATOM 413 CB LEU A 26 14.670 1.337 4.623 1.00 0.00 C ATOM 414 CG LEU A 26 14.363 2.424 5.665 1.00 0.00 C ATOM 415 CD1 LEU A 26 15.653 2.838 6.379 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.745 3.645 4.975 1.00 0.00 C ATOM 0 H LEU A 26 13.952 1.737 2.340 1.00 0.00 H new ATOM 0 HA LEU A 26 16.221 2.724 3.972 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.750 1.032 4.123 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.073 0.453 5.117 1.00 0.00 H new ATOM 0 HG LEU A 26 13.658 2.027 6.396 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.429 3.609 7.117 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.086 1.972 6.879 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.363 3.228 5.650 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.529 4.413 5.718 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.445 4.040 4.238 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.821 3.352 4.477 1.00 0.00 H new ATOM 428 N LEU A 27 16.417 -0.018 2.225 1.00 0.00 N ATOM 429 CA LEU A 27 17.363 -1.098 1.812 1.00 0.00 C ATOM 430 C LEU A 27 17.596 -1.077 0.284 1.00 0.00 C ATOM 431 O LEU A 27 17.424 -2.087 -0.372 1.00 0.00 O ATOM 432 CB LEU A 27 16.654 -2.392 2.222 1.00 0.00 C ATOM 433 CG LEU A 27 17.692 -3.491 2.464 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.045 -3.543 3.951 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.117 -4.842 2.029 1.00 0.00 C ATOM 0 H LEU A 27 15.565 0.042 1.668 1.00 0.00 H new ATOM 0 HA LEU A 27 18.344 -0.985 2.273 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.067 -2.227 3.126 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.958 -2.700 1.442 1.00 0.00 H new ATOM 0 HG LEU A 27 18.590 -3.274 1.885 1.00 0.00 H new ATOM 0 HD11 LEU A 27 18.784 -4.326 4.122 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.455 -2.582 4.261 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.147 -3.758 4.531 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.856 -5.624 2.201 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.218 -5.058 2.607 1.00 0.00 H new ATOM 0 HD23 LEU A 27 16.867 -4.806 0.969 1.00 0.00 H new ATOM 447 N PRO A 28 17.978 0.069 -0.244 1.00 0.00 N ATOM 448 CA PRO A 28 18.227 0.193 -1.696 1.00 0.00 C ATOM 449 C PRO A 28 19.702 -0.087 -2.032 1.00 0.00 C ATOM 450 O PRO A 28 20.042 -0.366 -3.166 1.00 0.00 O ATOM 451 CB PRO A 28 17.869 1.650 -1.977 1.00 0.00 C ATOM 452 CG PRO A 28 18.038 2.377 -0.670 1.00 0.00 C ATOM 453 CD PRO A 28 18.213 1.349 0.429 1.00 0.00 C ATOM 0 HA PRO A 28 17.654 -0.517 -2.293 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.519 2.071 -2.744 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.846 1.737 -2.343 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.904 3.038 -0.713 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.169 3.003 -0.469 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.212 1.395 0.863 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.505 1.509 1.242 1.00 0.00 H new ATOM 461 N ASN A 29 20.578 -0.009 -1.056 1.00 0.00 N ATOM 462 CA ASN A 29 22.030 -0.265 -1.318 1.00 0.00 C ATOM 463 C ASN A 29 22.394 -1.737 -1.050 1.00 0.00 C ATOM 464 O ASN A 29 23.554 -2.103 -1.082 1.00 0.00 O ATOM 465 CB ASN A 29 22.773 0.652 -0.343 1.00 0.00 C ATOM 466 CG ASN A 29 23.965 1.301 -1.053 1.00 0.00 C ATOM 467 OD1 ASN A 29 23.984 2.497 -1.259 1.00 0.00 O ATOM 468 ND2 ASN A 29 24.967 0.559 -1.439 1.00 0.00 N ATOM 0 H ASN A 29 20.349 0.221 -0.089 1.00 0.00 H new ATOM 0 HA ASN A 29 22.291 -0.069 -2.358 1.00 0.00 H new ATOM 0 HB2 ASN A 29 22.099 1.421 0.034 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.118 0.080 0.519 1.00 0.00 H new ATOM 0 HD21 ASN A 29 25.764 0.984 -1.913 1.00 0.00 H new ATOM 0 HD22 ASN A 29 24.953 -0.446 -1.267 1.00 0.00 H new ATOM 475 N ARG A 30 21.424 -2.583 -0.783 1.00 0.00 N ATOM 476 CA ARG A 30 21.735 -4.021 -0.517 1.00 0.00 C ATOM 477 C ARG A 30 21.201 -4.900 -1.655 1.00 0.00 C ATOM 478 O ARG A 30 21.981 -5.665 -2.197 1.00 0.00 O ATOM 479 CB ARG A 30 21.025 -4.352 0.802 1.00 0.00 C ATOM 480 CG ARG A 30 21.752 -3.674 1.970 1.00 0.00 C ATOM 481 CD ARG A 30 23.099 -4.364 2.215 1.00 0.00 C ATOM 482 NE ARG A 30 23.017 -4.898 3.606 1.00 0.00 N ATOM 483 CZ ARG A 30 23.583 -4.252 4.591 1.00 0.00 C ATOM 484 NH1 ARG A 30 24.879 -4.316 4.753 1.00 0.00 N ATOM 485 NH2 ARG A 30 22.853 -3.541 5.410 1.00 0.00 N ATOM 486 OXT ARG A 30 20.024 -4.793 -1.964 1.00 0.00 O ATOM 0 H ARG A 30 20.435 -2.338 -0.739 1.00 0.00 H new ATOM 0 HA ARG A 30 22.808 -4.203 -0.454 1.00 0.00 H new ATOM 0 HB2 ARG A 30 19.989 -4.015 0.762 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.004 -5.431 0.953 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.909 -2.618 1.749 1.00 0.00 H new ATOM 0 HG3 ARG A 30 21.139 -3.724 2.870 1.00 0.00 H new ATOM 0 HD2 ARG A 30 23.268 -5.165 1.495 1.00 0.00 H new ATOM 0 HD3 ARG A 30 23.926 -3.662 2.111 1.00 0.00 H new ATOM 0 HE ARG A 30 22.518 -5.769 3.788 1.00 0.00 H new ATOM 0 HH11 ARG A 30 25.446 -4.869 4.111 1.00 0.00 H new ATOM 0 HH12 ARG A 30 25.322 -3.812 5.521 1.00 0.00 H new ATOM 0 HH21 ARG A 30 21.843 -3.491 5.280 1.00 0.00 H new ATOM 0 HH22 ARG A 30 23.294 -3.036 6.179 1.00 0.00 H new TER 500 ARG A 30