USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 200 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: D 40 ASN :FLIP amide:sc= -31.3! C(o=-48!,f=-44!) USER MOD Set 1.2: D 44 LYS NZ :NH3+ 146:sc= -8.06! (180deg=-9.36!) USER MOD Set 1.3: D 48 ASN :FLIP amide:sc= -4.59! C(o=-56!,f=-44!) USER MOD Set 2.1: C 32 LYS NZ :NH3+ 152:sc= -7.18! (180deg=-9.11!) USER MOD Set 2.2: C 34 LYS NZ :NH3+ -113:sc= -1.46! (180deg=-5.64!) USER MOD Set 2.3: C 36 ASN :FLIP amide:sc= -4.91! C(o=-34!,f=-14!) USER MOD Single : C 26 GLN :FLIP amide:sc= -17! C(o=-27!,f=-17!) USER MOD Single : C 28 ASN :FLIP amide:sc= -33.1! C(o=-39!,f=-33!) USER MOD Single : C 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 31 SER OG : rot 76:sc= 0.466 USER MOD Single : C 35 THR OG1 : rot -70:sc= 0.0359 USER MOD Single : D 38 GLN :FLIP amide:sc= -18! C(o=-27!,f=-18!) USER MOD Single : D 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : D 43 SER OG : rot 76:sc= 1.06 USER MOD Single : D 46 LYS NZ :NH3+ -153:sc= -0.525 (180deg=-1.1) USER MOD Single : D 47 THR OG1 : rot 3:sc= 0.264 USER MOD ----------------------------------------------------------------- ATOM 809 N GLY C 25 -7.430 10.378 -1.329 1.00 0.00 N ATOM 810 CA GLY C 25 -6.053 10.137 -0.812 1.00 0.00 C ATOM 811 C GLY C 25 -5.869 8.684 -0.469 1.00 0.00 C ATOM 812 O GLY C 25 -6.816 7.955 -0.174 1.00 0.00 O ATOM 0 HA2 GLY C 25 -5.319 10.436 -1.560 1.00 0.00 H new ATOM 0 HA3 GLY C 25 -5.877 10.751 0.071 1.00 0.00 H new ATOM 818 N GLN C 26 -4.618 8.275 -0.563 1.00 0.00 N ATOM 819 CA GLN C 26 -4.240 6.956 -0.332 1.00 0.00 C ATOM 820 C GLN C 26 -3.295 6.760 0.893 1.00 0.00 C ATOM 821 O GLN C 26 -3.682 6.064 1.812 1.00 0.00 O ATOM 822 CB GLN C 26 -3.765 6.467 -1.688 1.00 0.00 C ATOM 823 CG GLN C 26 -2.993 7.503 -2.383 1.00 0.00 C ATOM 824 CD GLN C 26 -3.946 8.574 -2.806 1.00 0.00 C ATOM 825 OE1 GLN C 26 -3.578 9.776 -2.673 1.00 0.00 O flip ATOM 826 NE2 GLN C 26 -5.060 8.297 -3.253 1.00 0.00 N flip ATOM 0 H GLN C 26 -3.843 8.890 -0.810 1.00 0.00 H new ATOM 0 HA GLN C 26 -5.058 6.324 0.014 1.00 0.00 H new ATOM 0 HB2 GLN C 26 -3.151 5.575 -1.562 1.00 0.00 H new ATOM 0 HB3 GLN C 26 -4.623 6.180 -2.295 1.00 0.00 H new ATOM 0 HG2 GLN C 26 -2.225 7.912 -1.727 1.00 0.00 H new ATOM 0 HG3 GLN C 26 -2.482 7.082 -3.249 1.00 0.00 H new ATOM 0 HE21 GLN C 26 -5.341 7.322 -3.354 1.00 0.00 H new ATOM 0 HE22 GLN C 26 -5.701 9.043 -3.522 1.00 0.00 H new ATOM 835 N TRP C 27 -2.062 7.298 0.903 1.00 0.00 N ATOM 836 CA TRP C 27 -1.089 7.046 2.024 1.00 0.00 C ATOM 837 C TRP C 27 -0.288 8.238 2.416 1.00 0.00 C ATOM 838 O TRP C 27 -0.082 8.594 3.576 1.00 0.00 O ATOM 839 CB TRP C 27 -0.053 6.098 1.477 1.00 0.00 C ATOM 840 CG TRP C 27 -0.368 5.989 0.088 1.00 0.00 C ATOM 841 CD1 TRP C 27 -1.465 5.566 -0.397 1.00 0.00 C ATOM 842 CD2 TRP C 27 0.365 6.400 -0.987 1.00 0.00 C ATOM 843 NE1 TRP C 27 -1.481 5.839 -1.702 1.00 0.00 N ATOM 844 CE2 TRP C 27 -0.387 6.308 -2.107 1.00 0.00 C ATOM 845 CE3 TRP C 27 1.554 6.852 -1.080 1.00 0.00 C ATOM 846 CZ2 TRP C 27 0.026 6.685 -3.287 1.00 0.00 C ATOM 847 CZ3 TRP C 27 2.033 7.244 -2.284 1.00 0.00 C ATOM 848 CH2 TRP C 27 1.236 7.166 -3.388 1.00 0.00 C ATOM 0 H TRP C 27 -1.703 7.905 0.166 1.00 0.00 H new ATOM 0 HA TRP C 27 -1.674 6.703 2.877 1.00 0.00 H new ATOM 0 HB2 TRP C 27 0.956 6.483 1.626 1.00 0.00 H new ATOM 0 HB3 TRP C 27 -0.101 5.128 1.972 1.00 0.00 H new ATOM 0 HD1 TRP C 27 -2.250 5.070 0.154 1.00 0.00 H new ATOM 0 HE1 TRP C 27 -2.290 5.685 -2.304 1.00 0.00 H new ATOM 0 HE3 TRP C 27 2.177 6.922 -0.201 1.00 0.00 H new ATOM 0 HZ2 TRP C 27 -0.614 6.602 -4.153 1.00 0.00 H new ATOM 0 HZ3 TRP C 27 3.043 7.617 -2.370 1.00 0.00 H new ATOM 0 HH2 TRP C 27 1.605 7.502 -4.346 1.00 0.00 H new ATOM 859 N ASN C 28 0.238 8.725 1.359 1.00 0.00 N ATOM 860 CA ASN C 28 1.177 9.798 1.306 1.00 0.00 C ATOM 861 C ASN C 28 0.794 10.507 0.052 1.00 0.00 C ATOM 862 O ASN C 28 1.562 10.834 -0.859 1.00 0.00 O ATOM 863 CB ASN C 28 2.444 9.051 1.095 1.00 0.00 C ATOM 864 CG ASN C 28 2.707 9.077 -0.380 1.00 0.00 C ATOM 865 OD1 ASN C 28 1.630 8.960 -1.127 1.00 0.00 O flip ATOM 866 ND2 ASN C 28 3.830 9.210 -0.854 1.00 0.00 N flip ATOM 0 H ASN C 28 0.012 8.363 0.433 1.00 0.00 H new ATOM 0 HA ASN C 28 1.232 10.490 2.146 1.00 0.00 H new ATOM 0 HB2 ASN C 28 3.264 9.513 1.644 1.00 0.00 H new ATOM 0 HB3 ASN C 28 2.356 8.026 1.456 1.00 0.00 H new ATOM 0 HD21 ASN C 28 4.637 9.297 -0.237 1.00 0.00 H new ATOM 0 HD22 ASN C 28 3.957 9.233 -1.866 1.00 0.00 H new ATOM 873 N LYS C 29 -0.427 10.377 -0.042 1.00 0.00 N ATOM 874 CA LYS C 29 -1.157 10.509 -1.164 1.00 0.00 C ATOM 875 C LYS C 29 -0.881 11.550 -2.131 1.00 0.00 C ATOM 876 O LYS C 29 -0.915 12.753 -1.872 1.00 0.00 O ATOM 877 CB LYS C 29 -2.410 10.948 -0.577 1.00 0.00 C ATOM 878 CG LYS C 29 -2.985 9.881 0.239 1.00 0.00 C ATOM 879 CD LYS C 29 -2.668 10.001 1.689 1.00 0.00 C ATOM 880 CE LYS C 29 -3.546 8.986 2.406 1.00 0.00 C ATOM 881 NZ LYS C 29 -4.213 9.626 3.575 1.00 0.00 N ATOM 0 H LYS C 29 -1.003 10.148 0.768 1.00 0.00 H new ATOM 0 HA LYS C 29 -1.028 9.588 -1.733 1.00 0.00 H new ATOM 0 HB2 LYS C 29 -2.243 11.834 0.035 1.00 0.00 H new ATOM 0 HB3 LYS C 29 -3.109 11.231 -1.364 1.00 0.00 H new ATOM 0 HG2 LYS C 29 -4.068 9.881 0.111 1.00 0.00 H new ATOM 0 HG3 LYS C 29 -2.621 8.920 -0.125 1.00 0.00 H new ATOM 0 HD2 LYS C 29 -1.613 9.801 1.874 1.00 0.00 H new ATOM 0 HD3 LYS C 29 -2.869 11.010 2.048 1.00 0.00 H new ATOM 0 HE2 LYS C 29 -4.296 8.592 1.720 1.00 0.00 H new ATOM 0 HE3 LYS C 29 -2.943 8.141 2.738 1.00 0.00 H new ATOM 0 HZ1 LYS C 29 -4.811 8.926 4.059 1.00 0.00 H new ATOM 0 HZ2 LYS C 29 -3.492 9.981 4.235 1.00 0.00 H new ATOM 0 HZ3 LYS C 29 -4.803 10.418 3.248 1.00 0.00 H new ATOM 895 N PRO C 30 -0.700 11.022 -3.326 1.00 0.00 N ATOM 896 CA PRO C 30 -0.464 11.728 -4.522 1.00 0.00 C ATOM 897 C PRO C 30 -0.088 13.099 -4.137 1.00 0.00 C ATOM 898 O PRO C 30 -0.448 14.147 -4.674 1.00 0.00 O ATOM 899 CB PRO C 30 -1.760 11.338 -5.159 1.00 0.00 C ATOM 900 CG PRO C 30 -1.771 9.823 -4.844 1.00 0.00 C ATOM 901 CD PRO C 30 -0.763 9.637 -3.725 1.00 0.00 C ATOM 0 HA PRO C 30 0.344 11.553 -5.232 1.00 0.00 H new ATOM 0 HB2 PRO C 30 -2.612 11.860 -4.723 1.00 0.00 H new ATOM 0 HB3 PRO C 30 -1.775 11.541 -6.230 1.00 0.00 H new ATOM 0 HG2 PRO C 30 -2.764 9.493 -4.538 1.00 0.00 H new ATOM 0 HG3 PRO C 30 -1.497 9.237 -5.721 1.00 0.00 H new ATOM 0 HD2 PRO C 30 -1.115 8.976 -2.933 1.00 0.00 H new ATOM 0 HD3 PRO C 30 0.194 9.243 -4.068 1.00 0.00 H new ATOM 909 N SER C 31 0.759 12.919 -3.156 1.00 0.00 N ATOM 910 CA SER C 31 1.489 13.888 -2.438 1.00 0.00 C ATOM 911 C SER C 31 2.877 13.398 -2.622 1.00 0.00 C ATOM 912 O SER C 31 3.745 13.513 -1.759 1.00 0.00 O ATOM 913 CB SER C 31 1.148 13.823 -0.968 1.00 0.00 C ATOM 914 OG SER C 31 0.176 14.808 -0.648 1.00 0.00 O ATOM 0 H SER C 31 0.964 11.979 -2.817 1.00 0.00 H new ATOM 0 HA SER C 31 1.304 14.911 -2.766 1.00 0.00 H new ATOM 0 HB2 SER C 31 0.769 12.832 -0.718 1.00 0.00 H new ATOM 0 HB3 SER C 31 2.046 13.980 -0.371 1.00 0.00 H new ATOM 0 HG SER C 31 -0.703 14.517 -0.970 1.00 0.00 H new ATOM 920 N LYS C 32 2.980 12.745 -3.761 1.00 0.00 N ATOM 921 CA LYS C 32 4.144 12.024 -4.188 1.00 0.00 C ATOM 922 C LYS C 32 5.394 12.843 -4.000 1.00 0.00 C ATOM 923 O LYS C 32 5.804 13.644 -4.839 1.00 0.00 O ATOM 924 CB LYS C 32 3.963 11.783 -5.683 1.00 0.00 C ATOM 925 CG LYS C 32 2.544 11.290 -5.894 1.00 0.00 C ATOM 926 CD LYS C 32 2.529 10.108 -6.837 1.00 0.00 C ATOM 927 CE LYS C 32 2.972 8.864 -6.078 1.00 0.00 C ATOM 928 NZ LYS C 32 4.158 8.261 -6.750 1.00 0.00 N ATOM 0 H LYS C 32 2.218 12.705 -4.438 1.00 0.00 H new ATOM 0 HA LYS C 32 4.248 11.105 -3.611 1.00 0.00 H new ATOM 0 HB2 LYS C 32 4.138 12.701 -6.244 1.00 0.00 H new ATOM 0 HB3 LYS C 32 4.682 11.048 -6.043 1.00 0.00 H new ATOM 0 HG2 LYS C 32 2.106 11.005 -4.938 1.00 0.00 H new ATOM 0 HG3 LYS C 32 1.930 12.094 -6.299 1.00 0.00 H new ATOM 0 HD2 LYS C 32 1.528 9.964 -7.245 1.00 0.00 H new ATOM 0 HD3 LYS C 32 3.194 10.291 -7.681 1.00 0.00 H new ATOM 0 HE2 LYS C 32 3.218 9.123 -5.048 1.00 0.00 H new ATOM 0 HE3 LYS C 32 2.157 8.141 -6.039 1.00 0.00 H new ATOM 0 HZ1 LYS C 32 4.734 7.753 -6.048 1.00 0.00 H new ATOM 0 HZ2 LYS C 32 3.840 7.596 -7.484 1.00 0.00 H new ATOM 0 HZ3 LYS C 32 4.729 9.013 -7.187 1.00 0.00 H new ATOM 942 N PRO C 33 6.001 12.581 -2.877 1.00 0.00 N ATOM 943 CA PRO C 33 7.268 13.202 -2.433 1.00 0.00 C ATOM 944 C PRO C 33 8.414 12.433 -3.024 1.00 0.00 C ATOM 945 O PRO C 33 9.280 12.968 -3.718 1.00 0.00 O ATOM 946 CB PRO C 33 7.269 13.008 -0.919 1.00 0.00 C ATOM 947 CG PRO C 33 6.206 12.000 -0.598 1.00 0.00 C ATOM 948 CD PRO C 33 5.510 11.609 -1.893 1.00 0.00 C ATOM 0 HA PRO C 33 7.359 14.248 -2.727 1.00 0.00 H new ATOM 0 HB2 PRO C 33 8.244 12.661 -0.577 1.00 0.00 H new ATOM 0 HB3 PRO C 33 7.070 13.951 -0.411 1.00 0.00 H new ATOM 0 HG2 PRO C 33 6.646 11.123 -0.124 1.00 0.00 H new ATOM 0 HG3 PRO C 33 5.488 12.417 0.108 1.00 0.00 H new ATOM 0 HD2 PRO C 33 5.757 10.588 -2.185 1.00 0.00 H new ATOM 0 HD3 PRO C 33 4.426 11.658 -1.792 1.00 0.00 H new ATOM 956 N LYS C 34 8.352 11.143 -2.767 1.00 0.00 N ATOM 957 CA LYS C 34 9.314 10.218 -3.285 1.00 0.00 C ATOM 958 C LYS C 34 8.714 9.683 -4.549 1.00 0.00 C ATOM 959 O LYS C 34 9.393 9.324 -5.510 1.00 0.00 O ATOM 960 CB LYS C 34 9.584 9.072 -2.301 1.00 0.00 C ATOM 961 CG LYS C 34 8.375 8.804 -1.369 1.00 0.00 C ATOM 962 CD LYS C 34 7.621 7.539 -1.797 1.00 0.00 C ATOM 963 CE LYS C 34 6.137 7.861 -1.993 1.00 0.00 C ATOM 964 NZ LYS C 34 5.324 6.631 -1.779 1.00 0.00 N ATOM 0 H LYS C 34 7.628 10.714 -2.191 1.00 0.00 H new ATOM 0 HA LYS C 34 10.273 10.708 -3.455 1.00 0.00 H new ATOM 0 HB2 LYS C 34 9.819 8.165 -2.858 1.00 0.00 H new ATOM 0 HB3 LYS C 34 10.460 9.312 -1.698 1.00 0.00 H new ATOM 0 HG2 LYS C 34 8.721 8.695 -0.341 1.00 0.00 H new ATOM 0 HG3 LYS C 34 7.699 9.659 -1.389 1.00 0.00 H new ATOM 0 HD2 LYS C 34 8.043 7.149 -2.723 1.00 0.00 H new ATOM 0 HD3 LYS C 34 7.737 6.762 -1.041 1.00 0.00 H new ATOM 0 HE2 LYS C 34 5.828 8.639 -1.294 1.00 0.00 H new ATOM 0 HE3 LYS C 34 5.969 8.250 -2.997 1.00 0.00 H new ATOM 0 HZ1 LYS C 34 4.887 6.343 -2.678 1.00 0.00 H new ATOM 0 HZ2 LYS C 34 5.937 5.866 -1.431 1.00 0.00 H new ATOM 0 HZ3 LYS C 34 4.580 6.824 -1.079 1.00 0.00 H new ATOM 978 N THR C 35 7.400 9.668 -4.505 1.00 0.00 N ATOM 979 CA THR C 35 6.596 9.217 -5.607 1.00 0.00 C ATOM 980 C THR C 35 6.845 7.768 -5.805 1.00 0.00 C ATOM 981 O THR C 35 6.387 7.138 -6.757 1.00 0.00 O ATOM 982 CB THR C 35 6.928 10.018 -6.844 1.00 0.00 C ATOM 983 OG1 THR C 35 8.162 9.569 -7.388 1.00 0.00 O ATOM 984 CG2 THR C 35 7.031 11.499 -6.464 1.00 0.00 C ATOM 0 H THR C 35 6.860 9.972 -3.695 1.00 0.00 H new ATOM 0 HA THR C 35 5.536 9.365 -5.400 1.00 0.00 H new ATOM 0 HB THR C 35 6.146 9.887 -7.592 1.00 0.00 H new ATOM 0 HG1 THR C 35 8.897 9.837 -6.797 1.00 0.00 H new ATOM 0 HG21 THR C 35 7.271 12.086 -7.350 1.00 0.00 H new ATOM 0 HG22 THR C 35 6.080 11.836 -6.052 1.00 0.00 H new ATOM 0 HG23 THR C 35 7.816 11.630 -5.719 1.00 0.00 H new ATOM 992 N ASN C 36 7.545 7.255 -4.838 1.00 0.00 N ATOM 993 CA ASN C 36 7.850 5.852 -4.814 1.00 0.00 C ATOM 994 C ASN C 36 8.238 5.381 -6.211 1.00 0.00 C ATOM 995 O ASN C 36 7.629 4.450 -6.697 1.00 0.00 O ATOM 996 CB ASN C 36 6.597 5.134 -4.314 1.00 0.00 C ATOM 997 CG ASN C 36 5.388 5.600 -5.125 1.00 0.00 C ATOM 998 OD1 ASN C 36 4.637 6.560 -4.657 1.00 0.00 O flip ATOM 999 ND2 ASN C 36 5.125 5.092 -6.214 1.00 0.00 N flip ATOM 1000 OXT ASN C 36 9.142 5.971 -6.779 1.00 0.00 O ATOM 0 H ASN C 36 7.918 7.787 -4.052 1.00 0.00 H new ATOM 0 HA ASN C 36 8.693 5.637 -4.157 1.00 0.00 H new ATOM 0 HB2 ASN C 36 6.720 4.055 -4.410 1.00 0.00 H new ATOM 0 HB3 ASN C 36 6.442 5.344 -3.256 1.00 0.00 H new ATOM 0 HD21 ASN C 36 5.710 4.342 -6.582 1.00 0.00 H new ATOM 0 HD22 ASN C 36 4.322 5.421 -6.749 1.00 0.00 H new ATOM 1008 N GLY D 37 -7.183 -10.607 1.261 1.00 0.00 N ATOM 1009 CA GLY D 37 -5.808 -10.317 0.760 1.00 0.00 C ATOM 1010 C GLY D 37 -5.683 -8.866 0.382 1.00 0.00 C ATOM 1011 O GLY D 37 -6.655 -8.193 0.035 1.00 0.00 O ATOM 0 HA2 GLY D 37 -5.075 -10.564 1.528 1.00 0.00 H new ATOM 0 HA3 GLY D 37 -5.589 -10.945 -0.104 1.00 0.00 H new ATOM 1017 N GLN D 38 -4.457 -8.396 0.503 1.00 0.00 N ATOM 1018 CA GLN D 38 -4.134 -7.066 0.244 1.00 0.00 C ATOM 1019 C GLN D 38 -3.144 -6.851 -0.945 1.00 0.00 C ATOM 1020 O GLN D 38 -3.530 -6.218 -1.909 1.00 0.00 O ATOM 1021 CB GLN D 38 -3.750 -6.509 1.599 1.00 0.00 C ATOM 1022 CG GLN D 38 -2.975 -7.493 2.367 1.00 0.00 C ATOM 1023 CD GLN D 38 -3.903 -8.596 2.772 1.00 0.00 C ATOM 1024 OE1 GLN D 38 -3.458 -9.780 2.757 1.00 0.00 O flip ATOM 1025 NE2 GLN D 38 -5.071 -8.362 3.083 1.00 0.00 N flip ATOM 0 H GLN D 38 -3.662 -8.966 0.792 1.00 0.00 H new ATOM 0 HA GLN D 38 -4.968 -6.494 -0.163 1.00 0.00 H new ATOM 0 HB2 GLN D 38 -3.165 -5.599 1.470 1.00 0.00 H new ATOM 0 HB3 GLN D 38 -4.648 -6.235 2.152 1.00 0.00 H new ATOM 0 HG2 GLN D 38 -2.155 -7.886 1.766 1.00 0.00 H new ATOM 0 HG3 GLN D 38 -2.531 -7.026 3.246 1.00 0.00 H new ATOM 0 HE21 GLN D 38 -5.414 -7.402 3.090 1.00 0.00 H new ATOM 0 HE22 GLN D 38 -5.695 -9.129 3.334 1.00 0.00 H new ATOM 1034 N TRP D 39 -1.878 -7.300 -0.869 1.00 0.00 N ATOM 1035 CA TRP D 39 -0.860 -7.029 -1.946 1.00 0.00 C ATOM 1036 C TRP D 39 -0.010 -8.203 -2.270 1.00 0.00 C ATOM 1037 O TRP D 39 0.260 -8.580 -3.410 1.00 0.00 O ATOM 1038 CB TRP D 39 0.114 -6.040 -1.368 1.00 0.00 C ATOM 1039 CG TRP D 39 -0.280 -5.921 0.000 1.00 0.00 C ATOM 1040 CD1 TRP D 39 -1.418 -5.541 0.418 1.00 0.00 C ATOM 1041 CD2 TRP D 39 0.409 -6.288 1.120 1.00 0.00 C ATOM 1042 NE1 TRP D 39 -1.494 -5.787 1.724 1.00 0.00 N ATOM 1043 CE2 TRP D 39 -0.405 -6.207 2.196 1.00 0.00 C ATOM 1044 CE3 TRP D 39 1.608 -6.693 1.283 1.00 0.00 C ATOM 1045 CZ2 TRP D 39 -0.043 -6.546 3.402 1.00 0.00 C ATOM 1046 CZ3 TRP D 39 2.035 -7.048 2.520 1.00 0.00 C ATOM 1047 CH2 TRP D 39 1.175 -6.979 3.578 1.00 0.00 C ATOM 0 H TRP D 39 -1.520 -7.849 -0.087 1.00 0.00 H new ATOM 0 HA TRP D 39 -1.408 -6.714 -2.834 1.00 0.00 H new ATOM 0 HB2 TRP D 39 1.141 -6.393 -1.458 1.00 0.00 H new ATOM 0 HB3 TRP D 39 0.061 -5.081 -1.883 1.00 0.00 H new ATOM 0 HD1 TRP D 39 -2.194 -5.093 -0.185 1.00 0.00 H new ATOM 0 HE1 TRP D 39 -2.339 -5.651 2.279 1.00 0.00 H new ATOM 0 HE3 TRP D 39 2.280 -6.753 0.439 1.00 0.00 H new ATOM 0 HZ2 TRP D 39 -0.731 -6.471 4.231 1.00 0.00 H new ATOM 0 HZ3 TRP D 39 3.051 -7.384 2.668 1.00 0.00 H new ATOM 0 HH2 TRP D 39 1.503 -7.283 4.561 1.00 0.00 H new ATOM 1058 N ASN D 40 0.478 -8.651 -1.175 1.00 0.00 N ATOM 1059 CA ASN D 40 1.439 -9.696 -1.053 1.00 0.00 C ATOM 1060 C ASN D 40 1.011 -10.389 0.200 1.00 0.00 C ATOM 1061 O ASN D 40 1.740 -10.676 1.155 1.00 0.00 O ATOM 1062 CB ASN D 40 2.675 -8.907 -0.804 1.00 0.00 C ATOM 1063 CG ASN D 40 2.886 -8.889 0.681 1.00 0.00 C ATOM 1064 OD1 ASN D 40 1.778 -8.803 1.387 1.00 0.00 O flip ATOM 1065 ND2 ASN D 40 4.001 -8.949 1.200 1.00 0.00 N flip ATOM 0 H ASN D 40 0.199 -8.273 -0.270 1.00 0.00 H new ATOM 0 HA ASN D 40 1.554 -10.407 -1.871 1.00 0.00 H new ATOM 0 HB2 ASN D 40 3.529 -9.357 -1.310 1.00 0.00 H new ATOM 0 HB3 ASN D 40 2.572 -7.894 -1.192 1.00 0.00 H new ATOM 0 HD21 ASN D 40 4.833 -9.015 0.614 1.00 0.00 H new ATOM 0 HD22 ASN D 40 4.092 -8.933 2.216 1.00 0.00 H new ATOM 1072 N LYS D 41 -0.218 -10.292 0.232 1.00 0.00 N ATOM 1073 CA LYS D 41 -1.005 -10.421 1.323 1.00 0.00 C ATOM 1074 C LYS D 41 -0.758 -11.430 2.332 1.00 0.00 C ATOM 1075 O LYS D 41 -0.789 -12.641 2.110 1.00 0.00 O ATOM 1076 CB LYS D 41 -2.206 -10.924 0.679 1.00 0.00 C ATOM 1077 CG LYS D 41 -2.737 -9.918 -0.240 1.00 0.00 C ATOM 1078 CD LYS D 41 -2.291 -10.096 -1.648 1.00 0.00 C ATOM 1079 CE LYS D 41 -3.113 -9.122 -2.474 1.00 0.00 C ATOM 1080 NZ LYS D 41 -3.624 -9.796 -3.701 1.00 0.00 N ATOM 0 H LYS D 41 -0.759 -10.096 -0.611 1.00 0.00 H new ATOM 0 HA LYS D 41 -0.932 -9.482 1.872 1.00 0.00 H new ATOM 0 HB2 LYS D 41 -1.981 -11.842 0.136 1.00 0.00 H new ATOM 0 HB3 LYS D 41 -2.955 -11.174 1.431 1.00 0.00 H new ATOM 0 HG2 LYS D 41 -3.826 -9.948 -0.207 1.00 0.00 H new ATOM 0 HG3 LYS D 41 -2.435 -8.929 0.105 1.00 0.00 H new ATOM 0 HD2 LYS D 41 -1.225 -9.890 -1.749 1.00 0.00 H new ATOM 0 HD3 LYS D 41 -2.451 -11.122 -1.981 1.00 0.00 H new ATOM 0 HE2 LYS D 41 -3.947 -8.745 -1.882 1.00 0.00 H new ATOM 0 HE3 LYS D 41 -2.503 -8.262 -2.749 1.00 0.00 H new ATOM 0 HZ1 LYS D 41 -4.185 -9.122 -4.259 1.00 0.00 H new ATOM 0 HZ2 LYS D 41 -2.822 -10.135 -4.271 1.00 0.00 H new ATOM 0 HZ3 LYS D 41 -4.222 -10.603 -3.430 1.00 0.00 H new ATOM 1094 N PRO D 42 -0.621 -10.865 3.519 1.00 0.00 N ATOM 1095 CA PRO D 42 -0.432 -11.538 4.747 1.00 0.00 C ATOM 1096 C PRO D 42 -0.051 -12.919 4.411 1.00 0.00 C ATOM 1097 O PRO D 42 -0.445 -13.953 4.949 1.00 0.00 O ATOM 1098 CB PRO D 42 -1.751 -11.126 5.318 1.00 0.00 C ATOM 1099 CG PRO D 42 -1.730 -9.614 4.972 1.00 0.00 C ATOM 1100 CD PRO D 42 -0.689 -9.469 3.875 1.00 0.00 C ATOM 0 HA PRO D 42 0.348 -11.346 5.484 1.00 0.00 H new ATOM 0 HB2 PRO D 42 -2.588 -11.649 4.855 1.00 0.00 H new ATOM 0 HB3 PRO D 42 -1.816 -11.308 6.391 1.00 0.00 H new ATOM 0 HG2 PRO D 42 -2.709 -9.274 4.633 1.00 0.00 H new ATOM 0 HG3 PRO D 42 -1.469 -9.014 5.844 1.00 0.00 H new ATOM 0 HD2 PRO D 42 -1.015 -8.831 3.054 1.00 0.00 H new ATOM 0 HD3 PRO D 42 0.260 -9.069 4.232 1.00 0.00 H new ATOM 1108 N SER D 43 0.831 -12.762 3.460 1.00 0.00 N ATOM 1109 CA SER D 43 1.577 -13.744 2.784 1.00 0.00 C ATOM 1110 C SER D 43 2.955 -13.232 2.947 1.00 0.00 C ATOM 1111 O SER D 43 3.826 -13.397 2.098 1.00 0.00 O ATOM 1112 CB SER D 43 1.245 -13.728 1.311 1.00 0.00 C ATOM 1113 OG SER D 43 0.189 -14.639 1.038 1.00 0.00 O ATOM 0 H SER D 43 1.056 -11.829 3.115 1.00 0.00 H new ATOM 0 HA SER D 43 1.403 -14.755 3.153 1.00 0.00 H new ATOM 0 HB2 SER D 43 0.956 -12.722 1.006 1.00 0.00 H new ATOM 0 HB3 SER D 43 2.127 -13.996 0.729 1.00 0.00 H new ATOM 0 HG SER D 43 -0.660 -14.255 1.341 1.00 0.00 H new ATOM 1119 N LYS D 44 3.051 -12.509 4.049 1.00 0.00 N ATOM 1120 CA LYS D 44 4.213 -11.757 4.434 1.00 0.00 C ATOM 1121 C LYS D 44 5.450 -12.606 4.283 1.00 0.00 C ATOM 1122 O LYS D 44 5.875 -13.338 5.176 1.00 0.00 O ATOM 1123 CB LYS D 44 4.014 -11.430 5.913 1.00 0.00 C ATOM 1124 CG LYS D 44 2.588 -10.932 6.080 1.00 0.00 C ATOM 1125 CD LYS D 44 2.578 -9.622 6.830 1.00 0.00 C ATOM 1126 CE LYS D 44 3.304 -8.583 5.986 1.00 0.00 C ATOM 1127 NZ LYS D 44 4.660 -8.339 6.555 1.00 0.00 N ATOM 0 H LYS D 44 2.287 -12.432 4.720 1.00 0.00 H new ATOM 0 HA LYS D 44 4.334 -10.864 3.820 1.00 0.00 H new ATOM 0 HB2 LYS D 44 4.187 -12.313 6.528 1.00 0.00 H new ATOM 0 HB3 LYS D 44 4.726 -10.671 6.238 1.00 0.00 H new ATOM 0 HG2 LYS D 44 2.123 -10.803 5.103 1.00 0.00 H new ATOM 0 HG3 LYS D 44 1.997 -11.673 6.619 1.00 0.00 H new ATOM 0 HD2 LYS D 44 1.554 -9.304 7.026 1.00 0.00 H new ATOM 0 HD3 LYS D 44 3.067 -9.735 7.798 1.00 0.00 H new ATOM 0 HE2 LYS D 44 3.387 -8.930 4.956 1.00 0.00 H new ATOM 0 HE3 LYS D 44 2.734 -7.654 5.965 1.00 0.00 H new ATOM 0 HZ1 LYS D 44 5.329 -8.140 5.784 1.00 0.00 H new ATOM 0 HZ2 LYS D 44 4.624 -7.525 7.201 1.00 0.00 H new ATOM 0 HZ3 LYS D 44 4.974 -9.182 7.077 1.00 0.00 H new ATOM 1141 N PRO D 45 6.001 -12.490 3.098 1.00 0.00 N ATOM 1142 CA PRO D 45 7.223 -13.213 2.655 1.00 0.00 C ATOM 1143 C PRO D 45 8.466 -12.528 3.161 1.00 0.00 C ATOM 1144 O PRO D 45 9.284 -13.112 3.871 1.00 0.00 O ATOM 1145 CB PRO D 45 7.194 -13.101 1.124 1.00 0.00 C ATOM 1146 CG PRO D 45 5.972 -12.318 0.765 1.00 0.00 C ATOM 1147 CD PRO D 45 5.494 -11.620 2.026 1.00 0.00 C ATOM 0 HA PRO D 45 7.239 -14.239 3.023 1.00 0.00 H new ATOM 0 HB2 PRO D 45 8.092 -12.604 0.757 1.00 0.00 H new ATOM 0 HB3 PRO D 45 7.167 -14.090 0.666 1.00 0.00 H new ATOM 0 HG2 PRO D 45 6.198 -11.590 -0.015 1.00 0.00 H new ATOM 0 HG3 PRO D 45 5.196 -12.975 0.373 1.00 0.00 H new ATOM 0 HD2 PRO D 45 5.894 -10.609 2.104 1.00 0.00 H new ATOM 0 HD3 PRO D 45 4.408 -11.536 2.054 1.00 0.00 H new ATOM 1155 N LYS D 46 8.574 -11.260 2.801 1.00 0.00 N ATOM 1156 CA LYS D 46 9.689 -10.464 3.231 1.00 0.00 C ATOM 1157 C LYS D 46 9.234 -9.779 4.466 1.00 0.00 C ATOM 1158 O LYS D 46 9.980 -9.170 5.234 1.00 0.00 O ATOM 1159 CB LYS D 46 10.073 -9.480 2.146 1.00 0.00 C ATOM 1160 CG LYS D 46 9.160 -8.250 2.141 1.00 0.00 C ATOM 1161 CD LYS D 46 7.712 -8.653 1.870 1.00 0.00 C ATOM 1162 CE LYS D 46 7.603 -9.413 0.542 1.00 0.00 C ATOM 1163 NZ LYS D 46 8.427 -8.741 -0.501 1.00 0.00 N ATOM 0 H LYS D 46 7.900 -10.769 2.213 1.00 0.00 H new ATOM 0 HA LYS D 46 10.579 -11.062 3.428 1.00 0.00 H new ATOM 0 HB2 LYS D 46 11.106 -9.165 2.291 1.00 0.00 H new ATOM 0 HB3 LYS D 46 10.024 -9.973 1.175 1.00 0.00 H new ATOM 0 HG2 LYS D 46 9.226 -7.738 3.101 1.00 0.00 H new ATOM 0 HG3 LYS D 46 9.495 -7.545 1.380 1.00 0.00 H new ATOM 0 HD2 LYS D 46 7.344 -9.278 2.684 1.00 0.00 H new ATOM 0 HD3 LYS D 46 7.081 -7.765 1.840 1.00 0.00 H new ATOM 0 HE2 LYS D 46 7.938 -10.442 0.674 1.00 0.00 H new ATOM 0 HE3 LYS D 46 6.562 -9.455 0.223 1.00 0.00 H new ATOM 0 HZ1 LYS D 46 8.027 -8.939 -1.440 1.00 0.00 H new ATOM 0 HZ2 LYS D 46 8.428 -7.714 -0.334 1.00 0.00 H new ATOM 0 HZ3 LYS D 46 9.402 -9.100 -0.458 1.00 0.00 H new ATOM 1177 N THR D 47 7.957 -9.947 4.608 1.00 0.00 N ATOM 1178 CA THR D 47 7.202 -9.441 5.704 1.00 0.00 C ATOM 1179 C THR D 47 7.447 -7.985 5.871 1.00 0.00 C ATOM 1180 O THR D 47 7.703 -7.474 6.961 1.00 0.00 O ATOM 1181 CB THR D 47 7.513 -10.243 6.935 1.00 0.00 C ATOM 1182 OG1 THR D 47 8.859 -10.017 7.335 1.00 0.00 O ATOM 1183 CG2 THR D 47 7.299 -11.715 6.581 1.00 0.00 C ATOM 0 H THR D 47 7.391 -10.462 3.934 1.00 0.00 H new ATOM 0 HA THR D 47 6.134 -9.548 5.512 1.00 0.00 H new ATOM 0 HB THR D 47 6.868 -9.953 7.764 1.00 0.00 H new ATOM 0 HG1 THR D 47 9.270 -9.355 6.741 1.00 0.00 H new ATOM 0 HG21 THR D 47 7.515 -12.334 7.452 1.00 0.00 H new ATOM 0 HG22 THR D 47 6.264 -11.869 6.274 1.00 0.00 H new ATOM 0 HG23 THR D 47 7.965 -11.993 5.764 1.00 0.00 H new ATOM 1191 N ASN D 48 7.315 -7.349 4.737 1.00 0.00 N ATOM 1192 CA ASN D 48 7.460 -5.920 4.620 1.00 0.00 C ATOM 1193 C ASN D 48 7.694 -5.294 5.987 1.00 0.00 C ATOM 1194 O ASN D 48 6.722 -4.966 6.638 1.00 0.00 O ATOM 1195 CB ASN D 48 6.182 -5.365 4.003 1.00 0.00 C ATOM 1196 CG ASN D 48 5.538 -6.420 3.111 1.00 0.00 C ATOM 1197 OD1 ASN D 48 5.126 -7.542 3.637 1.00 0.00 O flip ATOM 1198 ND2 ASN D 48 5.404 -6.219 1.905 1.00 0.00 N flip ATOM 1199 OXT ASN D 48 8.844 -5.167 6.368 1.00 0.00 O ATOM 0 H ASN D 48 7.101 -7.815 3.855 1.00 0.00 H new ATOM 0 HA ASN D 48 8.319 -5.684 3.992 1.00 0.00 H new ATOM 0 HB2 ASN D 48 5.488 -5.067 4.789 1.00 0.00 H new ATOM 0 HB3 ASN D 48 6.407 -4.471 3.421 1.00 0.00 H new ATOM 0 HD21 ASN D 48 5.726 -5.342 1.495 1.00 0.00 H new ATOM 0 HD22 ASN D 48 4.971 -6.929 1.315 1.00 0.00 H new