USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=13 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= -30.3! C(o=-46!,f=-40!) USER MOD Set 1.2: D 44 LYS NZ :NH3+ 144:sc= -6.34! (180deg=-7.88!) USER MOD Set 1.3: D 48 ASN :FLIP amide:sc= -3! C(o=-42!,f=-40!) USER MOD Set 2.1: C 32 LYS NZ :NH3+ 154:sc= -8.28! (180deg=-8.66!) USER MOD Set 2.2: C 36 ASN :FLIP amide:sc= -5.79! C(o=-32!,f=-14!) USER MOD Set 3.1: C 28 ASN : amide:sc= -37.3! C(o=-42!,f=-55!) USER MOD Set 3.2: C 34 LYS NZ :NH3+ -141:sc= -4.51! (180deg=-4.99!) USER MOD Single : C 26 GLN :FLIP amide:sc= -18! C(o=-27!,f=-18!) USER MOD Single : C 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 31 SER OG : rot 76:sc= 0.919 USER MOD Single : C 35 THR OG1 : rot -11:sc= 0.537 USER MOD Single : D 38 GLN :FLIP amide:sc= -18.4! 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 71:sc= 0.622 USER MOD Single : D 46 LYS NZ :NH3+ -107:sc= -1.38! (180deg=-2.71!) USER MOD Single : D 47 THR OG1 : rot -78:sc= -0.459! USER MOD ----------------------------------------------------------------- ATOM 809 N GLY C 25 -7.139 10.628 -1.267 1.00 0.00 N ATOM 810 CA GLY C 25 -5.775 10.339 -0.742 1.00 0.00 C ATOM 811 C GLY C 25 -5.654 8.886 -0.369 1.00 0.00 C ATOM 812 O GLY C 25 -6.630 8.210 -0.041 1.00 0.00 O ATOM 0 HA2 GLY C 25 -5.028 10.591 -1.494 1.00 0.00 H new ATOM 0 HA3 GLY C 25 -5.574 10.963 0.129 1.00 0.00 H new ATOM 818 N GLN C 26 -4.425 8.416 -0.472 1.00 0.00 N ATOM 819 CA GLN C 26 -4.106 7.084 -0.212 1.00 0.00 C ATOM 820 C GLN C 26 -3.131 6.866 0.991 1.00 0.00 C ATOM 821 O GLN C 26 -3.528 6.224 1.946 1.00 0.00 O ATOM 822 CB GLN C 26 -3.702 6.533 -1.565 1.00 0.00 C ATOM 823 CG GLN C 26 -2.917 7.522 -2.317 1.00 0.00 C ATOM 824 CD GLN C 26 -3.841 8.621 -2.738 1.00 0.00 C ATOM 825 OE1 GLN C 26 -3.402 9.808 -2.701 1.00 0.00 O flip ATOM 826 NE2 GLN C 26 -4.996 8.382 -3.090 1.00 0.00 N flip ATOM 0 H GLN C 26 -3.626 8.987 -0.747 1.00 0.00 H new ATOM 0 HA GLN C 26 -4.945 6.510 0.181 1.00 0.00 H new ATOM 0 HB2 GLN C 26 -3.117 5.623 -1.432 1.00 0.00 H new ATOM 0 HB3 GLN C 26 -4.592 6.261 -2.132 1.00 0.00 H new ATOM 0 HG2 GLN C 26 -2.110 7.918 -1.700 1.00 0.00 H new ATOM 0 HG3 GLN C 26 -2.454 7.059 -3.188 1.00 0.00 H new ATOM 0 HE21 GLN C 26 -5.333 7.420 -3.114 1.00 0.00 H new ATOM 0 HE22 GLN C 26 -5.616 9.146 -3.358 1.00 0.00 H new ATOM 835 N TRP C 27 -1.867 7.322 0.937 1.00 0.00 N ATOM 836 CA TRP C 27 -0.862 7.049 2.025 1.00 0.00 C ATOM 837 C TRP C 27 -0.018 8.222 2.367 1.00 0.00 C ATOM 838 O TRP C 27 0.238 8.592 3.512 1.00 0.00 O ATOM 839 CB TRP C 27 0.121 6.063 1.456 1.00 0.00 C ATOM 840 CG TRP C 27 -0.250 5.956 0.082 1.00 0.00 C ATOM 841 CD1 TRP C 27 -1.381 5.576 -0.356 1.00 0.00 C ATOM 842 CD2 TRP C 27 0.454 6.332 -1.025 1.00 0.00 C ATOM 843 NE1 TRP C 27 -1.436 5.829 -1.661 1.00 0.00 N ATOM 844 CE2 TRP C 27 -0.342 6.255 -2.115 1.00 0.00 C ATOM 845 CE3 TRP C 27 1.654 6.740 -1.169 1.00 0.00 C ATOM 846 CZ2 TRP C 27 0.038 6.602 -3.315 1.00 0.00 C ATOM 847 CZ3 TRP C 27 2.101 7.102 -2.396 1.00 0.00 C ATOM 848 CH2 TRP C 27 1.260 7.038 -3.468 1.00 0.00 C ATOM 0 H TRP C 27 -1.502 7.879 0.165 1.00 0.00 H new ATOM 0 HA TRP C 27 -1.422 6.730 2.904 1.00 0.00 H new ATOM 0 HB2 TRP C 27 1.147 6.414 1.566 1.00 0.00 H new ATOM 0 HB3 TRP C 27 0.058 5.100 1.962 1.00 0.00 H new ATOM 0 HD1 TRP C 27 -2.166 5.124 0.232 1.00 0.00 H new ATOM 0 HE1 TRP C 27 -2.271 5.693 -2.230 1.00 0.00 H new ATOM 0 HE3 TRP C 27 2.312 6.797 -0.315 1.00 0.00 H new ATOM 0 HZ2 TRP C 27 -0.637 6.531 -4.155 1.00 0.00 H new ATOM 0 HZ3 TRP C 27 3.119 7.440 -2.525 1.00 0.00 H new ATOM 0 HH2 TRP C 27 1.604 7.348 -4.444 1.00 0.00 H new ATOM 859 N ASN C 28 0.483 8.679 1.280 1.00 0.00 N ATOM 860 CA ASN C 28 1.444 9.728 1.178 1.00 0.00 C ATOM 861 C ASN C 28 1.037 10.430 -0.078 1.00 0.00 C ATOM 862 O ASN C 28 1.782 10.730 -1.016 1.00 0.00 O ATOM 863 CB ASN C 28 2.687 8.941 0.945 1.00 0.00 C ATOM 864 CG ASN C 28 2.922 8.934 -0.536 1.00 0.00 C ATOM 865 OD1 ASN C 28 4.045 8.999 -1.035 1.00 0.00 O ATOM 866 ND2 ASN C 28 1.825 8.851 -1.259 1.00 0.00 N ATOM 0 H ASN C 28 0.217 8.307 0.368 1.00 0.00 H new ATOM 0 HA ASN C 28 1.543 10.435 2.001 1.00 0.00 H new ATOM 0 HB2 ASN C 28 3.532 9.388 1.469 1.00 0.00 H new ATOM 0 HB3 ASN C 28 2.578 7.925 1.324 1.00 0.00 H new ATOM 0 HD21 ASN C 28 1.885 8.838 -2.277 1.00 0.00 H new ATOM 0 HD22 ASN C 28 0.915 8.799 -0.801 1.00 0.00 H new ATOM 873 N LYS C 29 -0.193 10.325 -0.132 1.00 0.00 N ATOM 874 CA LYS C 29 -0.967 10.458 -1.233 1.00 0.00 C ATOM 875 C LYS C 29 -0.719 11.477 -2.235 1.00 0.00 C ATOM 876 O LYS C 29 -0.748 12.684 -2.003 1.00 0.00 O ATOM 877 CB LYS C 29 -2.180 10.948 -0.601 1.00 0.00 C ATOM 878 CG LYS C 29 -2.718 9.936 0.306 1.00 0.00 C ATOM 879 CD LYS C 29 -2.292 10.110 1.721 1.00 0.00 C ATOM 880 CE LYS C 29 -3.123 9.132 2.532 1.00 0.00 C ATOM 881 NZ LYS C 29 -3.651 9.803 3.754 1.00 0.00 N ATOM 0 H LYS C 29 -0.745 10.118 0.700 1.00 0.00 H new ATOM 0 HA LYS C 29 -0.876 9.524 -1.787 1.00 0.00 H new ATOM 0 HB2 LYS C 29 -1.968 11.865 -0.051 1.00 0.00 H new ATOM 0 HB3 LYS C 29 -2.920 11.197 -1.361 1.00 0.00 H new ATOM 0 HG2 LYS C 29 -3.807 9.961 0.258 1.00 0.00 H new ATOM 0 HG3 LYS C 29 -2.406 8.950 -0.039 1.00 0.00 H new ATOM 0 HD2 LYS C 29 -1.227 9.906 1.836 1.00 0.00 H new ATOM 0 HD3 LYS C 29 -2.458 11.134 2.055 1.00 0.00 H new ATOM 0 HE2 LYS C 29 -3.949 8.756 1.928 1.00 0.00 H new ATOM 0 HE3 LYS C 29 -2.516 8.272 2.813 1.00 0.00 H new ATOM 0 HZ1 LYS C 29 -4.219 9.127 4.304 1.00 0.00 H new ATOM 0 HZ2 LYS C 29 -2.857 10.141 4.335 1.00 0.00 H new ATOM 0 HZ3 LYS C 29 -4.246 10.610 3.477 1.00 0.00 H new ATOM 895 N PRO C 30 -0.585 10.920 -3.426 1.00 0.00 N ATOM 896 CA PRO C 30 -0.400 11.601 -4.648 1.00 0.00 C ATOM 897 C PRO C 30 -0.025 12.983 -4.312 1.00 0.00 C ATOM 898 O PRO C 30 -0.418 14.015 -4.856 1.00 0.00 O ATOM 899 CB PRO C 30 -1.711 11.189 -5.229 1.00 0.00 C ATOM 900 CG PRO C 30 -1.677 9.674 -4.904 1.00 0.00 C ATOM 901 CD PRO C 30 -0.653 9.525 -3.790 1.00 0.00 C ATOM 0 HA PRO C 30 0.385 11.413 -5.381 1.00 0.00 H new ATOM 0 HB2 PRO C 30 -2.554 11.698 -4.761 1.00 0.00 H new ATOM 0 HB3 PRO C 30 -1.774 11.386 -6.299 1.00 0.00 H new ATOM 0 HG2 PRO C 30 -2.657 9.318 -4.587 1.00 0.00 H new ATOM 0 HG3 PRO C 30 -1.393 9.090 -5.780 1.00 0.00 H new ATOM 0 HD2 PRO C 30 -0.994 8.885 -2.976 1.00 0.00 H new ATOM 0 HD3 PRO C 30 0.300 9.124 -4.134 1.00 0.00 H new ATOM 909 N SER C 31 0.857 12.831 -3.362 1.00 0.00 N ATOM 910 CA SER C 31 1.600 13.819 -2.690 1.00 0.00 C ATOM 911 C SER C 31 2.981 13.321 -2.882 1.00 0.00 C ATOM 912 O SER C 31 3.865 13.480 -2.044 1.00 0.00 O ATOM 913 CB SER C 31 1.289 13.786 -1.213 1.00 0.00 C ATOM 914 OG SER C 31 0.242 14.698 -0.913 1.00 0.00 O ATOM 0 H SER C 31 1.085 11.900 -3.014 1.00 0.00 H new ATOM 0 HA SER C 31 1.410 14.832 -3.044 1.00 0.00 H new ATOM 0 HB2 SER C 31 0.999 12.778 -0.917 1.00 0.00 H new ATOM 0 HB3 SER C 31 2.180 14.042 -0.640 1.00 0.00 H new ATOM 0 HG SER C 31 -0.614 14.321 -1.206 1.00 0.00 H new ATOM 920 N LYS C 32 3.063 12.608 -3.992 1.00 0.00 N ATOM 921 CA LYS C 32 4.223 11.859 -4.402 1.00 0.00 C ATOM 922 C LYS C 32 5.472 12.684 -4.272 1.00 0.00 C ATOM 923 O LYS C 32 5.903 13.394 -5.180 1.00 0.00 O ATOM 924 CB LYS C 32 4.017 11.541 -5.880 1.00 0.00 C ATOM 925 CG LYS C 32 2.581 11.090 -6.055 1.00 0.00 C ATOM 926 CD LYS C 32 2.524 9.851 -6.917 1.00 0.00 C ATOM 927 CE LYS C 32 3.117 8.689 -6.132 1.00 0.00 C ATOM 928 NZ LYS C 32 4.375 8.234 -6.789 1.00 0.00 N ATOM 0 H LYS C 32 2.290 12.537 -4.653 1.00 0.00 H new ATOM 0 HA LYS C 32 4.336 10.968 -3.784 1.00 0.00 H new ATOM 0 HB2 LYS C 32 4.220 12.419 -6.493 1.00 0.00 H new ATOM 0 HB3 LYS C 32 4.706 10.761 -6.204 1.00 0.00 H new ATOM 0 HG2 LYS C 32 2.135 10.885 -5.082 1.00 0.00 H new ATOM 0 HG3 LYS C 32 1.995 11.887 -6.512 1.00 0.00 H new ATOM 0 HD2 LYS C 32 1.494 9.632 -7.198 1.00 0.00 H new ATOM 0 HD3 LYS C 32 3.080 10.007 -7.841 1.00 0.00 H new ATOM 0 HE2 LYS C 32 3.321 8.996 -5.106 1.00 0.00 H new ATOM 0 HE3 LYS C 32 2.402 7.867 -6.083 1.00 0.00 H new ATOM 0 HZ1 LYS C 32 4.993 7.787 -6.083 1.00 0.00 H new ATOM 0 HZ2 LYS C 32 4.148 7.546 -7.535 1.00 0.00 H new ATOM 0 HZ3 LYS C 32 4.863 9.051 -7.208 1.00 0.00 H new ATOM 942 N PRO C 33 6.053 12.546 -3.109 1.00 0.00 N ATOM 943 CA PRO C 33 7.315 13.217 -2.706 1.00 0.00 C ATOM 944 C PRO C 33 8.493 12.470 -3.271 1.00 0.00 C ATOM 945 O PRO C 33 9.323 13.012 -4.001 1.00 0.00 O ATOM 946 CB PRO C 33 7.342 13.086 -1.176 1.00 0.00 C ATOM 947 CG PRO C 33 6.085 12.377 -0.782 1.00 0.00 C ATOM 948 CD PRO C 33 5.548 11.692 -2.024 1.00 0.00 C ATOM 0 HA PRO C 33 7.364 14.249 -3.055 1.00 0.00 H new ATOM 0 HB2 PRO C 33 8.220 12.527 -0.851 1.00 0.00 H new ATOM 0 HB3 PRO C 33 7.397 14.067 -0.705 1.00 0.00 H new ATOM 0 HG2 PRO C 33 6.285 11.648 0.003 1.00 0.00 H new ATOM 0 HG3 PRO C 33 5.354 13.082 -0.385 1.00 0.00 H new ATOM 0 HD2 PRO C 33 5.913 10.669 -2.111 1.00 0.00 H new ATOM 0 HD3 PRO C 33 4.459 11.643 -2.021 1.00 0.00 H new ATOM 956 N LYS C 34 8.523 11.194 -2.929 1.00 0.00 N ATOM 957 CA LYS C 34 9.556 10.314 -3.395 1.00 0.00 C ATOM 958 C LYS C 34 8.963 9.534 -4.521 1.00 0.00 C ATOM 959 O LYS C 34 9.621 8.821 -5.281 1.00 0.00 O ATOM 960 CB LYS C 34 10.013 9.427 -2.256 1.00 0.00 C ATOM 961 CG LYS C 34 9.122 8.195 -2.087 1.00 0.00 C ATOM 962 CD LYS C 34 7.679 8.605 -1.808 1.00 0.00 C ATOM 963 CE LYS C 34 7.600 9.344 -0.472 1.00 0.00 C ATOM 964 NZ LYS C 34 6.182 9.387 -0.013 1.00 0.00 N ATOM 0 H LYS C 34 7.832 10.750 -2.324 1.00 0.00 H new ATOM 0 HA LYS C 34 10.439 10.850 -3.744 1.00 0.00 H new ATOM 0 HB2 LYS C 34 11.040 9.108 -2.436 1.00 0.00 H new ATOM 0 HB3 LYS C 34 10.015 10.001 -1.329 1.00 0.00 H new ATOM 0 HG2 LYS C 34 9.163 7.584 -2.989 1.00 0.00 H new ATOM 0 HG3 LYS C 34 9.495 7.580 -1.268 1.00 0.00 H new ATOM 0 HD2 LYS C 34 7.311 9.245 -2.610 1.00 0.00 H new ATOM 0 HD3 LYS C 34 7.039 7.723 -1.785 1.00 0.00 H new ATOM 0 HE2 LYS C 34 8.219 8.842 0.271 1.00 0.00 H new ATOM 0 HE3 LYS C 34 7.990 10.356 -0.580 1.00 0.00 H new ATOM 0 HZ1 LYS C 34 5.984 10.313 0.417 1.00 0.00 H new ATOM 0 HZ2 LYS C 34 5.550 9.241 -0.826 1.00 0.00 H new ATOM 0 HZ3 LYS C 34 6.022 8.637 0.690 1.00 0.00 H new ATOM 978 N THR C 35 7.682 9.750 -4.594 1.00 0.00 N ATOM 979 CA THR C 35 6.829 9.174 -5.593 1.00 0.00 C ATOM 980 C THR C 35 7.063 7.705 -5.689 1.00 0.00 C ATOM 981 O THR C 35 6.892 7.073 -6.731 1.00 0.00 O ATOM 982 CB THR C 35 7.068 9.877 -6.904 1.00 0.00 C ATOM 983 OG1 THR C 35 8.290 9.427 -7.475 1.00 0.00 O ATOM 984 CG2 THR C 35 7.132 11.387 -6.638 1.00 0.00 C ATOM 0 H THR C 35 7.185 10.352 -3.938 1.00 0.00 H new ATOM 0 HA THR C 35 5.783 9.309 -5.319 1.00 0.00 H new ATOM 0 HB THR C 35 6.260 9.658 -7.602 1.00 0.00 H new ATOM 0 HG1 THR C 35 8.787 8.902 -6.813 1.00 0.00 H new ATOM 0 HG21 THR C 35 7.305 11.915 -7.576 1.00 0.00 H new ATOM 0 HG22 THR C 35 6.190 11.720 -6.202 1.00 0.00 H new ATOM 0 HG23 THR C 35 7.947 11.600 -5.946 1.00 0.00 H new ATOM 992 N ASN C 36 7.422 7.182 -4.554 1.00 0.00 N ATOM 993 CA ASN C 36 7.657 5.769 -4.423 1.00 0.00 C ATOM 994 C ASN C 36 8.302 5.226 -5.691 1.00 0.00 C ATOM 995 O ASN C 36 9.493 5.428 -5.852 1.00 0.00 O ATOM 996 CB ASN C 36 6.315 5.089 -4.178 1.00 0.00 C ATOM 997 CG ASN C 36 5.272 5.654 -5.134 1.00 0.00 C ATOM 998 OD1 ASN C 36 4.695 6.786 -4.846 1.00 0.00 O flip ATOM 999 ND2 ASN C 36 4.976 5.055 -6.166 1.00 0.00 N flip ATOM 1000 OXT ASN C 36 7.594 4.631 -6.486 1.00 0.00 O ATOM 0 H ASN C 36 7.560 7.716 -3.696 1.00 0.00 H new ATOM 0 HA ASN C 36 8.333 5.573 -3.591 1.00 0.00 H new ATOM 0 HB2 ASN C 36 6.410 4.013 -4.322 1.00 0.00 H new ATOM 0 HB3 ASN C 36 6.000 5.246 -3.146 1.00 0.00 H new ATOM 0 HD21 ASN C 36 5.429 4.169 -6.389 1.00 0.00 H new ATOM 0 HD22 ASN C 36 4.277 5.444 -6.799 1.00 0.00 H new ATOM 1008 N GLY D 37 -7.253 -10.605 1.061 1.00 0.00 N ATOM 1009 CA GLY D 37 -5.875 -10.318 0.569 1.00 0.00 C ATOM 1010 C GLY D 37 -5.741 -8.865 0.203 1.00 0.00 C ATOM 1011 O GLY D 37 -6.707 -8.185 -0.142 1.00 0.00 O ATOM 0 HA2 GLY D 37 -5.147 -10.575 1.338 1.00 0.00 H new ATOM 0 HA3 GLY D 37 -5.655 -10.940 -0.299 1.00 0.00 H new ATOM 1017 N GLN D 38 -4.513 -8.400 0.334 1.00 0.00 N ATOM 1018 CA GLN D 38 -4.184 -7.069 0.089 1.00 0.00 C ATOM 1019 C GLN D 38 -3.190 -6.849 -1.094 1.00 0.00 C ATOM 1020 O GLN D 38 -3.563 -6.187 -2.043 1.00 0.00 O ATOM 1021 CB GLN D 38 -3.800 -6.523 1.448 1.00 0.00 C ATOM 1022 CG GLN D 38 -3.027 -7.516 2.209 1.00 0.00 C ATOM 1023 CD GLN D 38 -3.956 -8.618 2.603 1.00 0.00 C ATOM 1024 OE1 GLN D 38 -3.518 -9.803 2.555 1.00 0.00 O flip ATOM 1025 NE2 GLN D 38 -5.118 -8.385 2.937 1.00 0.00 N flip ATOM 0 H GLN D 38 -3.722 -8.976 0.622 1.00 0.00 H new ATOM 0 HA GLN D 38 -5.017 -6.491 -0.312 1.00 0.00 H new ATOM 0 HB2 GLN D 38 -3.212 -5.613 1.327 1.00 0.00 H new ATOM 0 HB3 GLN D 38 -4.698 -6.251 2.003 1.00 0.00 H new ATOM 0 HG2 GLN D 38 -2.207 -7.906 1.605 1.00 0.00 H new ATOM 0 HG3 GLN D 38 -2.582 -7.058 3.092 1.00 0.00 H new ATOM 0 HE21 GLN D 38 -5.456 -7.423 2.971 1.00 0.00 H new ATOM 0 HE22 GLN D 38 -5.743 -9.154 3.180 1.00 0.00 H new ATOM 1034 N TRP D 39 -1.935 -7.325 -1.028 1.00 0.00 N ATOM 1035 CA TRP D 39 -0.916 -7.049 -2.098 1.00 0.00 C ATOM 1036 C TRP D 39 -0.069 -8.220 -2.436 1.00 0.00 C ATOM 1037 O TRP D 39 0.196 -8.590 -3.580 1.00 0.00 O ATOM 1038 CB TRP D 39 0.063 -6.069 -1.510 1.00 0.00 C ATOM 1039 CG TRP D 39 -0.327 -5.959 -0.142 1.00 0.00 C ATOM 1040 CD1 TRP D 39 -1.461 -5.568 0.278 1.00 0.00 C ATOM 1041 CD2 TRP D 39 0.361 -6.334 0.976 1.00 0.00 C ATOM 1042 NE1 TRP D 39 -1.537 -5.820 1.585 1.00 0.00 N ATOM 1043 CE2 TRP D 39 -0.451 -6.251 2.054 1.00 0.00 C ATOM 1044 CE3 TRP D 39 1.557 -6.749 1.138 1.00 0.00 C ATOM 1045 CZ2 TRP D 39 -0.090 -6.599 3.260 1.00 0.00 C ATOM 1046 CZ3 TRP D 39 1.984 -7.111 2.373 1.00 0.00 C ATOM 1047 CH2 TRP D 39 1.127 -7.042 3.433 1.00 0.00 C ATOM 0 H TRP D 39 -1.588 -7.899 -0.260 1.00 0.00 H new ATOM 0 HA TRP D 39 -1.465 -6.724 -2.982 1.00 0.00 H new ATOM 0 HB2 TRP D 39 1.088 -6.426 -1.604 1.00 0.00 H new ATOM 0 HB3 TRP D 39 0.014 -5.105 -2.016 1.00 0.00 H new ATOM 0 HD1 TRP D 39 -2.233 -5.109 -0.322 1.00 0.00 H new ATOM 0 HE1 TRP D 39 -2.380 -5.679 2.142 1.00 0.00 H new ATOM 0 HE3 TRP D 39 2.227 -6.812 0.294 1.00 0.00 H new ATOM 0 HZ2 TRP D 39 -0.777 -6.523 4.090 1.00 0.00 H new ATOM 0 HZ3 TRP D 39 2.998 -7.453 2.517 1.00 0.00 H new ATOM 0 HH2 TRP D 39 1.455 -7.353 4.414 1.00 0.00 H new ATOM 1058 N ASN D 40 0.425 -8.674 -1.347 1.00 0.00 N ATOM 1059 CA ASN D 40 1.387 -9.718 -1.236 1.00 0.00 C ATOM 1060 C ASN D 40 0.968 -10.413 0.016 1.00 0.00 C ATOM 1061 O ASN D 40 1.702 -10.694 0.969 1.00 0.00 O ATOM 1062 CB ASN D 40 2.626 -8.931 -0.993 1.00 0.00 C ATOM 1063 CG ASN D 40 2.846 -8.924 0.489 1.00 0.00 C ATOM 1064 OD1 ASN D 40 1.741 -8.838 1.200 1.00 0.00 O flip ATOM 1065 ND2 ASN D 40 3.963 -8.993 1.001 1.00 0.00 N flip ATOM 0 H ASN D 40 0.151 -8.302 -0.438 1.00 0.00 H new ATOM 0 HA ASN D 40 1.497 -10.426 -2.058 1.00 0.00 H new ATOM 0 HB2 ASN D 40 3.476 -9.378 -1.509 1.00 0.00 H new ATOM 0 HB3 ASN D 40 2.520 -7.915 -1.374 1.00 0.00 H new ATOM 0 HD21 ASN D 40 4.792 -9.058 0.410 1.00 0.00 H new ATOM 0 HD22 ASN D 40 4.060 -8.985 2.016 1.00 0.00 H new ATOM 1072 N LYS D 41 -0.261 -10.327 0.051 1.00 0.00 N ATOM 1073 CA LYS D 41 -1.041 -10.464 1.141 1.00 0.00 C ATOM 1074 C LYS D 41 -0.775 -11.478 2.138 1.00 0.00 C ATOM 1075 O LYS D 41 -0.757 -12.685 1.900 1.00 0.00 O ATOM 1076 CB LYS D 41 -2.250 -10.961 0.504 1.00 0.00 C ATOM 1077 CG LYS D 41 -2.793 -9.943 -0.394 1.00 0.00 C ATOM 1078 CD LYS D 41 -2.361 -10.100 -1.810 1.00 0.00 C ATOM 1079 CE LYS D 41 -3.195 -9.121 -2.618 1.00 0.00 C ATOM 1080 NZ LYS D 41 -3.732 -9.793 -3.835 1.00 0.00 N ATOM 0 H LYS D 41 -0.806 -10.135 -0.790 1.00 0.00 H new ATOM 0 HA LYS D 41 -0.973 -9.528 1.696 1.00 0.00 H new ATOM 0 HB2 LYS D 41 -2.030 -11.871 -0.054 1.00 0.00 H new ATOM 0 HB3 LYS D 41 -2.989 -11.223 1.261 1.00 0.00 H new ATOM 0 HG2 LYS D 41 -3.882 -9.976 -0.350 1.00 0.00 H new ATOM 0 HG3 LYS D 41 -2.489 -8.958 -0.038 1.00 0.00 H new ATOM 0 HD2 LYS D 41 -1.297 -9.887 -1.918 1.00 0.00 H new ATOM 0 HD3 LYS D 41 -2.518 -11.122 -2.154 1.00 0.00 H new ATOM 0 HE2 LYS D 41 -4.016 -8.741 -2.010 1.00 0.00 H new ATOM 0 HE3 LYS D 41 -2.587 -8.263 -2.905 1.00 0.00 H new ATOM 0 HZ1 LYS D 41 -4.301 -9.116 -4.382 1.00 0.00 H new ATOM 0 HZ2 LYS D 41 -2.943 -10.134 -4.420 1.00 0.00 H new ATOM 0 HZ3 LYS D 41 -4.327 -10.598 -3.553 1.00 0.00 H new ATOM 1094 N PRO D 42 -0.664 -10.923 3.334 1.00 0.00 N ATOM 1095 CA PRO D 42 -0.458 -11.600 4.553 1.00 0.00 C ATOM 1096 C PRO D 42 -0.021 -12.962 4.205 1.00 0.00 C ATOM 1097 O PRO D 42 -0.365 -14.014 4.746 1.00 0.00 O ATOM 1098 CB PRO D 42 -1.794 -11.244 5.120 1.00 0.00 C ATOM 1099 CG PRO D 42 -1.826 -9.730 4.793 1.00 0.00 C ATOM 1100 CD PRO D 42 -0.786 -9.534 3.704 1.00 0.00 C ATOM 0 HA PRO D 42 0.309 -11.387 5.298 1.00 0.00 H new ATOM 0 HB2 PRO D 42 -2.608 -11.791 4.645 1.00 0.00 H new ATOM 0 HB3 PRO D 42 -1.859 -11.441 6.190 1.00 0.00 H new ATOM 0 HG2 PRO D 42 -2.815 -9.422 4.453 1.00 0.00 H new ATOM 0 HG3 PRO D 42 -1.591 -9.132 5.674 1.00 0.00 H new ATOM 0 HD2 PRO D 42 -1.132 -8.900 2.888 1.00 0.00 H new ATOM 0 HD3 PRO D 42 0.145 -9.103 4.071 1.00 0.00 H new ATOM 1108 N SER D 43 0.855 -12.766 3.255 1.00 0.00 N ATOM 1109 CA SER D 43 1.644 -13.717 2.583 1.00 0.00 C ATOM 1110 C SER D 43 3.000 -13.173 2.805 1.00 0.00 C ATOM 1111 O SER D 43 3.903 -13.287 1.979 1.00 0.00 O ATOM 1112 CB SER D 43 1.366 -13.695 1.101 1.00 0.00 C ATOM 1113 OG SER D 43 0.407 -14.689 0.767 1.00 0.00 O ATOM 0 H SER D 43 1.039 -11.824 2.909 1.00 0.00 H new ATOM 0 HA SER D 43 1.478 -14.738 2.925 1.00 0.00 H new ATOM 0 HB2 SER D 43 0.999 -12.712 0.807 1.00 0.00 H new ATOM 0 HB3 SER D 43 2.289 -13.869 0.548 1.00 0.00 H new ATOM 0 HG SER D 43 -0.471 -14.427 1.115 1.00 0.00 H new ATOM 1119 N LYS D 44 3.048 -12.497 3.932 1.00 0.00 N ATOM 1120 CA LYS D 44 4.188 -11.749 4.368 1.00 0.00 C ATOM 1121 C LYS D 44 5.408 -12.612 4.197 1.00 0.00 C ATOM 1122 O LYS D 44 5.788 -13.416 5.047 1.00 0.00 O ATOM 1123 CB LYS D 44 3.959 -11.475 5.851 1.00 0.00 C ATOM 1124 CG LYS D 44 2.528 -10.985 6.005 1.00 0.00 C ATOM 1125 CD LYS D 44 2.500 -9.685 6.773 1.00 0.00 C ATOM 1126 CE LYS D 44 3.185 -8.612 5.934 1.00 0.00 C ATOM 1127 NZ LYS D 44 4.512 -8.288 6.527 1.00 0.00 N ATOM 0 H LYS D 44 2.265 -12.457 4.585 1.00 0.00 H new ATOM 0 HA LYS D 44 4.325 -10.823 3.809 1.00 0.00 H new ATOM 0 HB2 LYS D 44 4.121 -12.379 6.438 1.00 0.00 H new ATOM 0 HB3 LYS D 44 4.663 -10.727 6.217 1.00 0.00 H new ATOM 0 HG2 LYS D 44 2.076 -10.845 5.023 1.00 0.00 H new ATOM 0 HG3 LYS D 44 1.933 -11.736 6.525 1.00 0.00 H new ATOM 0 HD2 LYS D 44 1.472 -9.396 6.991 1.00 0.00 H new ATOM 0 HD3 LYS D 44 3.009 -9.800 7.730 1.00 0.00 H new ATOM 0 HE2 LYS D 44 3.309 -8.961 4.909 1.00 0.00 H new ATOM 0 HE3 LYS D 44 2.565 -7.717 5.893 1.00 0.00 H new ATOM 0 HZ1 LYS D 44 5.193 -8.091 5.766 1.00 0.00 H new ATOM 0 HZ2 LYS D 44 4.424 -7.452 7.139 1.00 0.00 H new ATOM 0 HZ3 LYS D 44 4.847 -9.095 7.091 1.00 0.00 H new ATOM 1141 N PRO D 45 5.982 -12.441 3.032 1.00 0.00 N ATOM 1142 CA PRO D 45 7.177 -13.184 2.554 1.00 0.00 C ATOM 1143 C PRO D 45 8.409 -12.709 3.257 1.00 0.00 C ATOM 1144 O PRO D 45 9.103 -13.467 3.935 1.00 0.00 O ATOM 1145 CB PRO D 45 7.292 -12.816 1.069 1.00 0.00 C ATOM 1146 CG PRO D 45 6.091 -12.002 0.732 1.00 0.00 C ATOM 1147 CD PRO D 45 5.538 -11.461 2.032 1.00 0.00 C ATOM 0 HA PRO D 45 7.081 -14.255 2.733 1.00 0.00 H new ATOM 0 HB2 PRO D 45 8.206 -12.253 0.880 1.00 0.00 H new ATOM 0 HB3 PRO D 45 7.337 -13.713 0.451 1.00 0.00 H new ATOM 0 HG2 PRO D 45 6.355 -11.187 0.058 1.00 0.00 H new ATOM 0 HG3 PRO D 45 5.345 -12.610 0.220 1.00 0.00 H new ATOM 0 HD2 PRO D 45 5.924 -10.465 2.248 1.00 0.00 H new ATOM 0 HD3 PRO D 45 4.451 -11.382 2.003 1.00 0.00 H new ATOM 1155 N LYS D 46 8.653 -11.425 3.104 1.00 0.00 N ATOM 1156 CA LYS D 46 9.775 -10.825 3.738 1.00 0.00 C ATOM 1157 C LYS D 46 9.239 -10.224 4.997 1.00 0.00 C ATOM 1158 O LYS D 46 9.905 -10.101 6.024 1.00 0.00 O ATOM 1159 CB LYS D 46 10.357 -9.779 2.823 1.00 0.00 C ATOM 1160 CG LYS D 46 9.303 -8.704 2.550 1.00 0.00 C ATOM 1161 CD LYS D 46 9.521 -7.534 3.493 1.00 0.00 C ATOM 1162 CE LYS D 46 10.952 -7.020 3.348 1.00 0.00 C ATOM 1163 NZ LYS D 46 11.783 -7.531 4.476 1.00 0.00 N ATOM 0 H LYS D 46 8.083 -10.790 2.545 1.00 0.00 H new ATOM 0 HA LYS D 46 10.574 -11.532 3.959 1.00 0.00 H new ATOM 0 HB2 LYS D 46 11.240 -9.331 3.279 1.00 0.00 H new ATOM 0 HB3 LYS D 46 10.678 -10.236 1.887 1.00 0.00 H new ATOM 0 HG2 LYS D 46 9.369 -8.369 1.515 1.00 0.00 H new ATOM 0 HG3 LYS D 46 8.303 -9.116 2.688 1.00 0.00 H new ATOM 0 HD2 LYS D 46 8.813 -6.736 3.269 1.00 0.00 H new ATOM 0 HD3 LYS D 46 9.337 -7.844 4.522 1.00 0.00 H new ATOM 0 HE2 LYS D 46 11.372 -7.346 2.397 1.00 0.00 H new ATOM 0 HE3 LYS D 46 10.959 -5.930 3.342 1.00 0.00 H new ATOM 0 HZ1 LYS D 46 11.984 -6.755 5.139 1.00 0.00 H new ATOM 0 HZ2 LYS D 46 11.268 -8.286 4.973 1.00 0.00 H new ATOM 0 HZ3 LYS D 46 12.678 -7.909 4.105 1.00 0.00 H new ATOM 1177 N THR D 47 7.973 -9.926 4.863 1.00 0.00 N ATOM 1178 CA THR D 47 7.155 -9.402 5.914 1.00 0.00 C ATOM 1179 C THR D 47 7.428 -7.960 6.188 1.00 0.00 C ATOM 1180 O THR D 47 7.669 -7.528 7.316 1.00 0.00 O ATOM 1181 CB THR D 47 7.280 -10.268 7.137 1.00 0.00 C ATOM 1182 OG1 THR D 47 8.552 -10.084 7.743 1.00 0.00 O ATOM 1183 CG2 THR D 47 7.100 -11.722 6.691 1.00 0.00 C ATOM 0 H THR D 47 7.469 -10.048 3.985 1.00 0.00 H new ATOM 0 HA THR D 47 6.115 -9.432 5.588 1.00 0.00 H new ATOM 0 HB THR D 47 6.524 -10.002 7.875 1.00 0.00 H new ATOM 0 HG1 THR D 47 9.229 -10.582 7.240 1.00 0.00 H new ATOM 0 HG21 THR D 47 7.185 -12.381 7.555 1.00 0.00 H new ATOM 0 HG22 THR D 47 6.117 -11.844 6.237 1.00 0.00 H new ATOM 0 HG23 THR D 47 7.870 -11.977 5.963 1.00 0.00 H new ATOM 1191 N ASN D 48 7.311 -7.231 5.118 1.00 0.00 N ATOM 1192 CA ASN D 48 7.460 -5.798 5.139 1.00 0.00 C ATOM 1193 C ASN D 48 7.099 -5.244 6.511 1.00 0.00 C ATOM 1194 O ASN D 48 5.937 -5.326 6.874 1.00 0.00 O ATOM 1195 CB ASN D 48 6.514 -5.254 4.085 1.00 0.00 C ATOM 1196 CG ASN D 48 6.391 -6.278 2.963 1.00 0.00 C ATOM 1197 OD1 ASN D 48 5.523 -7.247 3.070 1.00 0.00 O flip ATOM 1198 ND2 ASN D 48 7.117 -6.208 1.973 1.00 0.00 N flip ATOM 1199 OXT ASN D 48 7.988 -4.746 7.180 1.00 0.00 O ATOM 0 H ASN D 48 7.107 -7.614 4.195 1.00 0.00 H new ATOM 0 HA ASN D 48 8.490 -5.507 4.934 1.00 0.00 H new ATOM 0 HB2 ASN D 48 5.536 -5.054 4.522 1.00 0.00 H new ATOM 0 HB3 ASN D 48 6.888 -4.308 3.694 1.00 0.00 H new ATOM 0 HD21 ASN D 48 7.795 -5.450 1.890 1.00 0.00 H new ATOM 0 HD22 ASN D 48 7.041 -6.907 1.235 1.00 0.00 H new