USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 189 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 : amide:sc= 0.238 K(o=1.1,f=-3.1) USER MOD Set 1.2: D 46 LYS NZ :NH3+ -172:sc= 0.902 (180deg=-0.0105) USER MOD Set 2.1: C 28 ASN : amide:sc= 0.459 K(o=1.2,f=-2.1) USER MOD Set 2.2: C 36 ASN : amide:sc= 0.706 K(o=1.2,f=-2.1!) USER MOD Single : C 26 GLN : amide:sc= -0.0141 X(o=-0.014,f=-0.43) USER MOD Single : C 29 LYS NZ :NH3+ 178:sc= 1.02 (180deg=1.01) USER MOD Single : C 31 SER OG : rot 58:sc= 0.366 USER MOD Single : C 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 35 THR OG1 : rot -0:sc= 0.326 USER MOD Single : D 38 GLN : amide:sc= -0.209 K(o=-0.21,f=-3.6!) USER MOD Single : D 41 LYS NZ :NH3+ 176:sc= 0.999 (180deg=0.986) USER MOD Single : D 43 SER OG : rot 180:sc= 0 USER MOD Single : D 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : D 47 THR OG1 : rot -22:sc= 0.559 USER MOD ----------------------------------------------------------------- ATOM 818 N GLN C 26 -3.978 10.381 2.525 1.00 0.00 N ATOM 819 CA GLN C 26 -3.570 8.968 2.490 1.00 0.00 C ATOM 820 C GLN C 26 -2.051 8.762 2.693 1.00 0.00 C ATOM 821 O GLN C 26 -1.588 8.805 3.833 1.00 0.00 O ATOM 822 CB GLN C 26 -4.204 8.257 1.270 1.00 0.00 C ATOM 823 CG GLN C 26 -4.123 8.946 -0.113 1.00 0.00 C ATOM 824 CD GLN C 26 -5.206 9.987 -0.419 1.00 0.00 C ATOM 825 OE1 GLN C 26 -6.023 10.379 0.404 1.00 0.00 O ATOM 826 NE2 GLN C 26 -5.234 10.512 -1.624 1.00 0.00 N ATOM 0 HA GLN C 26 -3.978 8.460 3.364 1.00 0.00 H new ATOM 0 HB2 GLN C 26 -3.737 7.276 1.179 1.00 0.00 H new ATOM 0 HB3 GLN C 26 -5.257 8.089 1.495 1.00 0.00 H new ATOM 0 HG2 GLN C 26 -3.150 9.430 -0.197 1.00 0.00 H new ATOM 0 HG3 GLN C 26 -4.163 8.175 -0.882 1.00 0.00 H new ATOM 0 HE21 GLN C 26 -4.565 10.204 -2.330 1.00 0.00 H new ATOM 0 HE22 GLN C 26 -5.925 11.227 -1.853 1.00 0.00 H new ATOM 835 N TRP C 27 -1.267 8.561 1.627 1.00 0.00 N ATOM 836 CA TRP C 27 0.179 8.267 1.661 1.00 0.00 C ATOM 837 C TRP C 27 1.033 9.537 1.806 1.00 0.00 C ATOM 838 O TRP C 27 0.993 10.170 2.860 1.00 0.00 O ATOM 839 CB TRP C 27 0.563 7.362 0.475 1.00 0.00 C ATOM 840 CG TRP C 27 0.065 7.725 -0.889 1.00 0.00 C ATOM 841 CD1 TRP C 27 -1.216 7.606 -1.302 1.00 0.00 C ATOM 842 CD2 TRP C 27 0.826 8.075 -2.084 1.00 0.00 C ATOM 843 NE1 TRP C 27 -1.328 8.022 -2.610 1.00 0.00 N ATOM 844 CE2 TRP C 27 -0.090 8.251 -3.164 1.00 0.00 C ATOM 845 CE3 TRP C 27 2.198 8.190 -2.383 1.00 0.00 C ATOM 846 CZ2 TRP C 27 0.333 8.558 -4.462 1.00 0.00 C ATOM 847 CZ3 TRP C 27 2.633 8.504 -3.684 1.00 0.00 C ATOM 848 CH2 TRP C 27 1.705 8.698 -4.720 1.00 0.00 C ATOM 0 H TRP C 27 -1.634 8.599 0.676 1.00 0.00 H new ATOM 0 HA TRP C 27 0.405 7.701 2.564 1.00 0.00 H new ATOM 0 HB2 TRP C 27 1.651 7.318 0.430 1.00 0.00 H new ATOM 0 HB3 TRP C 27 0.212 6.355 0.699 1.00 0.00 H new ATOM 0 HD1 TRP C 27 -2.031 7.239 -0.696 1.00 0.00 H new ATOM 0 HE1 TRP C 27 -2.213 8.144 -3.103 1.00 0.00 H new ATOM 0 HE3 TRP C 27 2.927 8.035 -1.602 1.00 0.00 H new ATOM 0 HZ2 TRP C 27 -0.388 8.686 -5.256 1.00 0.00 H new ATOM 0 HZ3 TRP C 27 3.690 8.597 -3.887 1.00 0.00 H new ATOM 0 HH2 TRP C 27 2.046 8.954 -5.712 1.00 0.00 H new ATOM 859 N ASN C 28 1.758 9.964 0.763 1.00 0.00 N ATOM 860 CA ASN C 28 2.459 11.259 0.725 1.00 0.00 C ATOM 861 C ASN C 28 1.642 12.365 0.012 1.00 0.00 C ATOM 862 O ASN C 28 2.217 13.270 -0.600 1.00 0.00 O ATOM 863 CB ASN C 28 3.929 11.092 0.263 1.00 0.00 C ATOM 864 CG ASN C 28 4.151 10.641 -1.175 1.00 0.00 C ATOM 865 OD1 ASN C 28 4.868 9.693 -1.452 1.00 0.00 O ATOM 866 ND2 ASN C 28 3.577 11.315 -2.144 1.00 0.00 N ATOM 0 H ASN C 28 1.877 9.415 -0.089 1.00 0.00 H new ATOM 0 HA ASN C 28 2.535 11.638 1.744 1.00 0.00 H new ATOM 0 HB2 ASN C 28 4.439 12.045 0.402 1.00 0.00 H new ATOM 0 HB3 ASN C 28 4.413 10.372 0.923 1.00 0.00 H new ATOM 0 HD21 ASN C 28 3.732 11.044 -3.115 1.00 0.00 H new ATOM 0 HD22 ASN C 28 2.975 12.109 -1.926 1.00 0.00 H new ATOM 873 N LYS C 29 0.301 12.261 0.050 1.00 0.00 N ATOM 874 CA LYS C 29 -0.679 13.276 -0.400 1.00 0.00 C ATOM 875 C LYS C 29 -0.334 13.863 -1.790 1.00 0.00 C ATOM 876 O LYS C 29 -0.281 15.085 -1.944 1.00 0.00 O ATOM 877 CB LYS C 29 -0.906 14.329 0.715 1.00 0.00 C ATOM 878 CG LYS C 29 -1.580 13.749 1.977 1.00 0.00 C ATOM 879 CD LYS C 29 -0.610 13.180 3.030 1.00 0.00 C ATOM 880 CE LYS C 29 -1.350 12.243 3.995 1.00 0.00 C ATOM 881 NZ LYS C 29 -0.413 11.536 4.906 1.00 0.00 N ATOM 0 H LYS C 29 -0.156 11.425 0.414 1.00 0.00 H new ATOM 0 HA LYS C 29 -1.641 12.790 -0.563 1.00 0.00 H new ATOM 0 HB2 LYS C 29 0.053 14.766 0.993 1.00 0.00 H new ATOM 0 HB3 LYS C 29 -1.523 15.137 0.321 1.00 0.00 H new ATOM 0 HG2 LYS C 29 -2.180 14.531 2.442 1.00 0.00 H new ATOM 0 HG3 LYS C 29 -2.267 12.959 1.673 1.00 0.00 H new ATOM 0 HD2 LYS C 29 0.196 12.638 2.535 1.00 0.00 H new ATOM 0 HD3 LYS C 29 -0.150 13.996 3.588 1.00 0.00 H new ATOM 0 HE2 LYS C 29 -2.064 12.818 4.584 1.00 0.00 H new ATOM 0 HE3 LYS C 29 -1.923 11.512 3.424 1.00 0.00 H new ATOM 0 HZ1 LYS C 29 -0.953 10.939 5.564 1.00 0.00 H new ATOM 0 HZ2 LYS C 29 0.231 10.941 4.347 1.00 0.00 H new ATOM 0 HZ3 LYS C 29 0.140 12.233 5.445 1.00 0.00 H new ATOM 895 N PRO C 30 0.006 12.986 -2.765 1.00 0.00 N ATOM 896 CA PRO C 30 0.582 13.274 -4.080 1.00 0.00 C ATOM 897 C PRO C 30 1.469 14.522 -4.256 1.00 0.00 C ATOM 898 O PRO C 30 1.460 15.155 -5.313 1.00 0.00 O ATOM 899 CB PRO C 30 -0.589 13.106 -5.042 1.00 0.00 C ATOM 900 CG PRO C 30 -1.320 11.904 -4.420 1.00 0.00 C ATOM 901 CD PRO C 30 -0.761 11.769 -2.995 1.00 0.00 C ATOM 0 HA PRO C 30 1.393 12.578 -4.292 1.00 0.00 H new ATOM 0 HB2 PRO C 30 -1.219 13.995 -5.082 1.00 0.00 H new ATOM 0 HB3 PRO C 30 -0.258 12.904 -6.061 1.00 0.00 H new ATOM 0 HG2 PRO C 30 -2.398 12.067 -4.404 1.00 0.00 H new ATOM 0 HG3 PRO C 30 -1.143 10.997 -4.998 1.00 0.00 H new ATOM 0 HD2 PRO C 30 -1.564 11.667 -2.266 1.00 0.00 H new ATOM 0 HD3 PRO C 30 -0.132 10.884 -2.902 1.00 0.00 H new ATOM 909 N SER C 31 2.280 14.841 -3.239 1.00 0.00 N ATOM 910 CA SER C 31 3.232 15.968 -3.234 1.00 0.00 C ATOM 911 C SER C 31 4.684 15.551 -3.531 1.00 0.00 C ATOM 912 O SER C 31 5.557 16.415 -3.632 1.00 0.00 O ATOM 913 CB SER C 31 3.146 16.699 -1.887 1.00 0.00 C ATOM 914 OG SER C 31 1.850 17.248 -1.693 1.00 0.00 O ATOM 0 H SER C 31 2.295 14.308 -2.369 1.00 0.00 H new ATOM 0 HA SER C 31 2.944 16.634 -4.047 1.00 0.00 H new ATOM 0 HB2 SER C 31 3.378 16.007 -1.077 1.00 0.00 H new ATOM 0 HB3 SER C 31 3.892 17.493 -1.851 1.00 0.00 H new ATOM 0 HG SER C 31 1.182 16.532 -1.731 1.00 0.00 H new ATOM 920 N LYS C 32 4.948 14.237 -3.655 1.00 0.00 N ATOM 921 CA LYS C 32 6.264 13.596 -3.888 1.00 0.00 C ATOM 922 C LYS C 32 7.421 14.262 -3.102 1.00 0.00 C ATOM 923 O LYS C 32 8.345 14.795 -3.722 1.00 0.00 O ATOM 924 CB LYS C 32 6.540 13.515 -5.409 1.00 0.00 C ATOM 925 CG LYS C 32 5.479 12.784 -6.254 1.00 0.00 C ATOM 926 CD LYS C 32 5.337 11.294 -5.903 1.00 0.00 C ATOM 927 CE LYS C 32 4.358 10.572 -6.839 1.00 0.00 C ATOM 928 NZ LYS C 32 4.959 10.287 -8.169 1.00 0.00 N ATOM 0 H LYS C 32 4.201 13.546 -3.592 1.00 0.00 H new ATOM 0 HA LYS C 32 6.217 12.582 -3.490 1.00 0.00 H new ATOM 0 HB2 LYS C 32 6.644 14.530 -5.793 1.00 0.00 H new ATOM 0 HB3 LYS C 32 7.499 13.018 -5.557 1.00 0.00 H new ATOM 0 HG2 LYS C 32 4.515 13.275 -6.117 1.00 0.00 H new ATOM 0 HG3 LYS C 32 5.738 12.878 -7.309 1.00 0.00 H new ATOM 0 HD2 LYS C 32 6.314 10.814 -5.960 1.00 0.00 H new ATOM 0 HD3 LYS C 32 4.993 11.196 -4.873 1.00 0.00 H new ATOM 0 HE2 LYS C 32 4.040 9.637 -6.378 1.00 0.00 H new ATOM 0 HE3 LYS C 32 3.465 11.183 -6.969 1.00 0.00 H new ATOM 0 HZ1 LYS C 32 4.262 9.799 -8.767 1.00 0.00 H new ATOM 0 HZ2 LYS C 32 5.239 11.180 -8.622 1.00 0.00 H new ATOM 0 HZ3 LYS C 32 5.796 9.682 -8.049 1.00 0.00 H new ATOM 942 N PRO C 33 7.409 14.256 -1.749 1.00 0.00 N ATOM 943 CA PRO C 33 8.285 15.115 -0.930 1.00 0.00 C ATOM 944 C PRO C 33 9.799 14.885 -1.097 1.00 0.00 C ATOM 945 O PRO C 33 10.592 15.790 -0.830 1.00 0.00 O ATOM 946 CB PRO C 33 7.856 14.872 0.523 1.00 0.00 C ATOM 947 CG PRO C 33 6.404 14.419 0.396 1.00 0.00 C ATOM 948 CD PRO C 33 6.439 13.592 -0.886 1.00 0.00 C ATOM 0 HA PRO C 33 8.158 16.147 -1.258 1.00 0.00 H new ATOM 0 HB2 PRO C 33 8.473 14.112 1.002 1.00 0.00 H new ATOM 0 HB3 PRO C 33 7.943 15.777 1.124 1.00 0.00 H new ATOM 0 HG2 PRO C 33 6.085 13.828 1.254 1.00 0.00 H new ATOM 0 HG3 PRO C 33 5.719 15.263 0.318 1.00 0.00 H new ATOM 0 HD2 PRO C 33 6.735 12.563 -0.682 1.00 0.00 H new ATOM 0 HD3 PRO C 33 5.456 13.554 -1.356 1.00 0.00 H new ATOM 956 N LYS C 34 10.197 13.690 -1.560 1.00 0.00 N ATOM 957 CA LYS C 34 11.581 13.296 -1.892 1.00 0.00 C ATOM 958 C LYS C 34 11.785 12.957 -3.382 1.00 0.00 C ATOM 959 O LYS C 34 12.717 12.234 -3.733 1.00 0.00 O ATOM 960 CB LYS C 34 12.067 12.190 -0.929 1.00 0.00 C ATOM 961 CG LYS C 34 11.346 10.826 -1.029 1.00 0.00 C ATOM 962 CD LYS C 34 10.001 10.688 -0.291 1.00 0.00 C ATOM 963 CE LYS C 34 10.128 10.974 1.212 1.00 0.00 C ATOM 964 NZ LYS C 34 8.872 10.663 1.941 1.00 0.00 N ATOM 0 H LYS C 34 9.533 12.933 -1.722 1.00 0.00 H new ATOM 0 HA LYS C 34 12.219 14.166 -1.738 1.00 0.00 H new ATOM 0 HB2 LYS C 34 13.131 12.028 -1.104 1.00 0.00 H new ATOM 0 HB3 LYS C 34 11.964 12.557 0.092 1.00 0.00 H new ATOM 0 HG2 LYS C 34 11.177 10.609 -2.084 1.00 0.00 H new ATOM 0 HG3 LYS C 34 12.020 10.058 -0.650 1.00 0.00 H new ATOM 0 HD2 LYS C 34 9.277 11.375 -0.729 1.00 0.00 H new ATOM 0 HD3 LYS C 34 9.612 9.680 -0.435 1.00 0.00 H new ATOM 0 HE2 LYS C 34 10.945 10.383 1.627 1.00 0.00 H new ATOM 0 HE3 LYS C 34 10.385 12.023 1.362 1.00 0.00 H new ATOM 0 HZ1 LYS C 34 8.998 10.869 2.953 1.00 0.00 H new ATOM 0 HZ2 LYS C 34 8.098 11.245 1.563 1.00 0.00 H new ATOM 0 HZ3 LYS C 34 8.640 9.657 1.819 1.00 0.00 H new ATOM 978 N THR C 35 10.862 13.419 -4.236 1.00 0.00 N ATOM 979 CA THR C 35 10.706 13.084 -5.673 1.00 0.00 C ATOM 980 C THR C 35 10.636 11.577 -5.999 1.00 0.00 C ATOM 981 O THR C 35 10.827 11.186 -7.152 1.00 0.00 O ATOM 982 CB THR C 35 11.657 13.882 -6.595 1.00 0.00 C ATOM 983 OG1 THR C 35 13.026 13.691 -6.299 1.00 0.00 O ATOM 984 CG2 THR C 35 11.394 15.387 -6.491 1.00 0.00 C ATOM 0 H THR C 35 10.152 14.083 -3.928 1.00 0.00 H new ATOM 0 HA THR C 35 9.702 13.433 -5.913 1.00 0.00 H new ATOM 0 HB THR C 35 11.449 13.502 -7.595 1.00 0.00 H new ATOM 0 HG1 THR C 35 13.114 13.075 -5.542 1.00 0.00 H new ATOM 0 HG21 THR C 35 12.077 15.922 -7.150 1.00 0.00 H new ATOM 0 HG22 THR C 35 10.366 15.598 -6.786 1.00 0.00 H new ATOM 0 HG23 THR C 35 11.551 15.714 -5.463 1.00 0.00 H new ATOM 992 N ASN C 36 10.326 10.753 -4.983 1.00 0.00 N ATOM 993 CA ASN C 36 10.140 9.289 -4.973 1.00 0.00 C ATOM 994 C ASN C 36 11.037 8.524 -5.978 1.00 0.00 C ATOM 995 O ASN C 36 12.249 8.392 -5.689 1.00 0.00 O ATOM 996 CB ASN C 36 8.626 8.954 -5.046 1.00 0.00 C ATOM 997 CG ASN C 36 7.779 9.455 -3.875 1.00 0.00 C ATOM 998 OD1 ASN C 36 8.150 10.338 -3.108 1.00 0.00 O ATOM 999 ND2 ASN C 36 6.593 8.920 -3.710 1.00 0.00 N ATOM 1000 OXT ASN C 36 10.542 8.045 -7.026 1.00 0.00 O ATOM 0 H ASN C 36 10.184 11.136 -4.048 1.00 0.00 H new ATOM 0 HA ASN C 36 10.506 8.906 -4.020 1.00 0.00 H new ATOM 0 HB2 ASN C 36 8.224 9.374 -5.968 1.00 0.00 H new ATOM 0 HB3 ASN C 36 8.515 7.872 -5.114 1.00 0.00 H new ATOM 0 HD21 ASN C 36 5.991 9.239 -2.951 1.00 0.00 H new ATOM 0 HD22 ASN C 36 6.273 8.185 -4.341 1.00 0.00 H new ATOM 1008 N GLY D 37 -7.603 -10.397 -1.030 1.00 0.00 N ATOM 1009 CA GLY D 37 -6.898 -10.039 -2.280 1.00 0.00 C ATOM 1010 C GLY D 37 -5.928 -8.889 -2.062 1.00 0.00 C ATOM 1011 O GLY D 37 -6.280 -7.735 -2.301 1.00 0.00 O ATOM 0 HA2 GLY D 37 -6.356 -10.907 -2.655 1.00 0.00 H new ATOM 0 HA3 GLY D 37 -7.626 -9.763 -3.043 1.00 0.00 H new ATOM 1017 N GLN D 38 -4.711 -9.198 -1.594 1.00 0.00 N ATOM 1018 CA GLN D 38 -3.700 -8.232 -1.156 1.00 0.00 C ATOM 1019 C GLN D 38 -2.323 -8.490 -1.822 1.00 0.00 C ATOM 1020 O GLN D 38 -2.262 -8.813 -3.007 1.00 0.00 O ATOM 1021 CB GLN D 38 -3.736 -8.168 0.393 1.00 0.00 C ATOM 1022 CG GLN D 38 -3.406 -9.462 1.173 1.00 0.00 C ATOM 1023 CD GLN D 38 -4.615 -10.377 1.386 1.00 0.00 C ATOM 1024 OE1 GLN D 38 -5.100 -11.031 0.472 1.00 0.00 O ATOM 1025 NE2 GLN D 38 -5.164 -10.466 2.574 1.00 0.00 N ATOM 0 H GLN D 38 -4.394 -10.164 -1.508 1.00 0.00 H new ATOM 0 HA GLN D 38 -3.924 -7.224 -1.504 1.00 0.00 H new ATOM 0 HB2 GLN D 38 -3.037 -7.396 0.713 1.00 0.00 H new ATOM 0 HB3 GLN D 38 -4.732 -7.840 0.692 1.00 0.00 H new ATOM 0 HG2 GLN D 38 -2.635 -10.013 0.635 1.00 0.00 H new ATOM 0 HG3 GLN D 38 -2.989 -9.194 2.144 1.00 0.00 H new ATOM 0 HE21 GLN D 38 -4.781 -9.932 3.354 1.00 0.00 H new ATOM 0 HE22 GLN D 38 -5.974 -11.069 2.718 1.00 0.00 H new ATOM 1034 N TRP D 39 -1.222 -8.340 -1.082 1.00 0.00 N ATOM 1035 CA TRP D 39 0.185 -8.422 -1.512 1.00 0.00 C ATOM 1036 C TRP D 39 0.624 -9.867 -1.814 1.00 0.00 C ATOM 1037 O TRP D 39 0.357 -10.372 -2.905 1.00 0.00 O ATOM 1038 CB TRP D 39 1.072 -7.679 -0.481 1.00 0.00 C ATOM 1039 CG TRP D 39 0.612 -7.724 0.953 1.00 0.00 C ATOM 1040 CD1 TRP D 39 -0.468 -7.075 1.439 1.00 0.00 C ATOM 1041 CD2 TRP D 39 1.210 -8.370 2.115 1.00 0.00 C ATOM 1042 NE1 TRP D 39 -0.712 -7.473 2.734 1.00 0.00 N ATOM 1043 CE2 TRP D 39 0.344 -8.193 3.236 1.00 0.00 C ATOM 1044 CE3 TRP D 39 2.417 -9.052 2.344 1.00 0.00 C ATOM 1045 CZ2 TRP D 39 0.652 -8.677 4.512 1.00 0.00 C ATOM 1046 CZ3 TRP D 39 2.732 -9.564 3.616 1.00 0.00 C ATOM 1047 CH2 TRP D 39 1.858 -9.369 4.700 1.00 0.00 C ATOM 0 H TRP D 39 -1.292 -8.142 -0.084 1.00 0.00 H new ATOM 0 HA TRP D 39 0.308 -7.915 -2.469 1.00 0.00 H new ATOM 0 HB2 TRP D 39 2.077 -8.097 -0.531 1.00 0.00 H new ATOM 0 HB3 TRP D 39 1.146 -6.634 -0.784 1.00 0.00 H new ATOM 0 HD1 TRP D 39 -1.054 -6.351 0.892 1.00 0.00 H new ATOM 0 HE1 TRP D 39 -1.565 -7.261 3.252 1.00 0.00 H new ATOM 0 HE3 TRP D 39 3.114 -9.185 1.530 1.00 0.00 H new ATOM 0 HZ2 TRP D 39 -0.026 -8.521 5.338 1.00 0.00 H new ATOM 0 HZ3 TRP D 39 3.652 -10.111 3.761 1.00 0.00 H new ATOM 0 HH2 TRP D 39 2.115 -9.752 5.677 1.00 0.00 H new ATOM 1058 N ASN D 40 1.239 -10.568 -0.853 1.00 0.00 N ATOM 1059 CA ASN D 40 1.606 -11.992 -0.961 1.00 0.00 C ATOM 1060 C ASN D 40 0.664 -12.912 -0.150 1.00 0.00 C ATOM 1061 O ASN D 40 1.085 -13.970 0.325 1.00 0.00 O ATOM 1062 CB ASN D 40 3.121 -12.195 -0.712 1.00 0.00 C ATOM 1063 CG ASN D 40 3.611 -11.795 0.666 1.00 0.00 C ATOM 1064 OD1 ASN D 40 4.516 -10.988 0.822 1.00 0.00 O ATOM 1065 ND2 ASN D 40 3.038 -12.341 1.710 1.00 0.00 N ATOM 0 H ASN D 40 1.502 -10.155 0.042 1.00 0.00 H new ATOM 0 HA ASN D 40 1.443 -12.317 -1.989 1.00 0.00 H new ATOM 0 HB2 ASN D 40 3.361 -13.246 -0.874 1.00 0.00 H new ATOM 0 HB3 ASN D 40 3.675 -11.623 -1.457 1.00 0.00 H new ATOM 0 HD21 ASN D 40 3.347 -12.092 2.650 1.00 0.00 H new ATOM 0 HD22 ASN D 40 2.283 -13.015 1.583 1.00 0.00 H new ATOM 1072 N LYS D 41 -0.596 -12.484 0.047 1.00 0.00 N ATOM 1073 CA LYS D 41 -1.710 -13.261 0.638 1.00 0.00 C ATOM 1074 C LYS D 41 -1.308 -14.007 1.934 1.00 0.00 C ATOM 1075 O LYS D 41 -1.609 -15.192 2.088 1.00 0.00 O ATOM 1076 CB LYS D 41 -2.369 -14.155 -0.441 1.00 0.00 C ATOM 1077 CG LYS D 41 -3.025 -13.351 -1.582 1.00 0.00 C ATOM 1078 CD LYS D 41 -2.096 -13.032 -2.769 1.00 0.00 C ATOM 1079 CE LYS D 41 -2.675 -11.869 -3.582 1.00 0.00 C ATOM 1080 NZ LYS D 41 -1.716 -11.376 -4.604 1.00 0.00 N ATOM 0 H LYS D 41 -0.883 -11.541 -0.213 1.00 0.00 H new ATOM 0 HA LYS D 41 -2.476 -12.563 0.976 1.00 0.00 H new ATOM 0 HB2 LYS D 41 -1.615 -14.820 -0.862 1.00 0.00 H new ATOM 0 HB3 LYS D 41 -3.123 -14.785 0.030 1.00 0.00 H new ATOM 0 HG2 LYS D 41 -3.885 -13.909 -1.952 1.00 0.00 H new ATOM 0 HG3 LYS D 41 -3.405 -12.414 -1.175 1.00 0.00 H new ATOM 0 HD2 LYS D 41 -1.101 -12.774 -2.405 1.00 0.00 H new ATOM 0 HD3 LYS D 41 -1.985 -13.912 -3.403 1.00 0.00 H new ATOM 0 HE2 LYS D 41 -3.594 -12.191 -4.072 1.00 0.00 H new ATOM 0 HE3 LYS D 41 -2.941 -11.053 -2.910 1.00 0.00 H new ATOM 0 HZ1 LYS D 41 -2.169 -10.636 -5.177 1.00 0.00 H new ATOM 0 HZ2 LYS D 41 -0.877 -10.983 -4.132 1.00 0.00 H new ATOM 0 HZ3 LYS D 41 -1.430 -12.164 -5.220 1.00 0.00 H new ATOM 1094 N PRO D 42 -0.546 -13.328 2.819 1.00 0.00 N ATOM 1095 CA PRO D 42 0.194 -13.879 3.950 1.00 0.00 C ATOM 1096 C PRO D 42 0.759 -15.313 3.888 1.00 0.00 C ATOM 1097 O PRO D 42 0.861 -15.990 4.912 1.00 0.00 O ATOM 1098 CB PRO D 42 -0.634 -13.486 5.166 1.00 0.00 C ATOM 1099 CG PRO D 42 -0.982 -12.039 4.787 1.00 0.00 C ATOM 1100 CD PRO D 42 -0.916 -11.982 3.250 1.00 0.00 C ATOM 0 HA PRO D 42 1.195 -13.449 3.974 1.00 0.00 H new ATOM 0 HB2 PRO D 42 -1.519 -14.110 5.288 1.00 0.00 H new ATOM 0 HB3 PRO D 42 -0.068 -13.550 6.095 1.00 0.00 H new ATOM 0 HG2 PRO D 42 -1.975 -11.768 5.146 1.00 0.00 H new ATOM 0 HG3 PRO D 42 -0.279 -11.337 5.235 1.00 0.00 H new ATOM 0 HD2 PRO D 42 -1.876 -11.686 2.828 1.00 0.00 H new ATOM 0 HD3 PRO D 42 -0.182 -11.249 2.917 1.00 0.00 H new ATOM 1108 N SER D 43 1.267 -15.722 2.720 1.00 0.00 N ATOM 1109 CA SER D 43 2.261 -16.803 2.556 1.00 0.00 C ATOM 1110 C SER D 43 3.683 -16.216 2.639 1.00 0.00 C ATOM 1111 O SER D 43 4.469 -16.304 1.694 1.00 0.00 O ATOM 1112 CB SER D 43 2.020 -17.559 1.239 1.00 0.00 C ATOM 1113 OG SER D 43 0.753 -18.202 1.254 1.00 0.00 O ATOM 0 H SER D 43 0.993 -15.301 1.832 1.00 0.00 H new ATOM 0 HA SER D 43 2.152 -17.527 3.363 1.00 0.00 H new ATOM 0 HB2 SER D 43 2.071 -16.864 0.401 1.00 0.00 H new ATOM 0 HB3 SER D 43 2.807 -18.298 1.089 1.00 0.00 H new ATOM 0 HG SER D 43 0.617 -18.676 0.407 1.00 0.00 H new ATOM 1119 N LYS D 44 3.967 -15.508 3.744 1.00 0.00 N ATOM 1120 CA LYS D 44 4.970 -14.426 3.866 1.00 0.00 C ATOM 1121 C LYS D 44 6.414 -14.890 3.555 1.00 0.00 C ATOM 1122 O LYS D 44 7.004 -15.589 4.383 1.00 0.00 O ATOM 1123 CB LYS D 44 4.855 -13.786 5.273 1.00 0.00 C ATOM 1124 CG LYS D 44 3.443 -13.228 5.555 1.00 0.00 C ATOM 1125 CD LYS D 44 3.224 -12.668 6.967 1.00 0.00 C ATOM 1126 CE LYS D 44 4.061 -11.415 7.215 1.00 0.00 C ATOM 1127 NZ LYS D 44 3.798 -10.817 8.543 1.00 0.00 N ATOM 0 H LYS D 44 3.481 -15.680 4.624 1.00 0.00 H new ATOM 0 HA LYS D 44 4.750 -13.675 3.107 1.00 0.00 H new ATOM 0 HB2 LYS D 44 5.106 -14.530 6.029 1.00 0.00 H new ATOM 0 HB3 LYS D 44 5.585 -12.982 5.363 1.00 0.00 H new ATOM 0 HG2 LYS D 44 3.232 -12.439 4.833 1.00 0.00 H new ATOM 0 HG3 LYS D 44 2.716 -14.021 5.381 1.00 0.00 H new ATOM 0 HD2 LYS D 44 2.169 -12.434 7.106 1.00 0.00 H new ATOM 0 HD3 LYS D 44 3.481 -13.429 7.704 1.00 0.00 H new ATOM 0 HE2 LYS D 44 5.119 -11.666 7.135 1.00 0.00 H new ATOM 0 HE3 LYS D 44 3.848 -10.679 6.439 1.00 0.00 H new ATOM 0 HZ1 LYS D 44 4.389 -9.970 8.665 1.00 0.00 H new ATOM 0 HZ2 LYS D 44 2.795 -10.552 8.612 1.00 0.00 H new ATOM 0 HZ3 LYS D 44 4.026 -11.508 9.286 1.00 0.00 H new ATOM 1141 N PRO D 45 7.022 -14.484 2.415 1.00 0.00 N ATOM 1142 CA PRO D 45 8.352 -14.951 2.003 1.00 0.00 C ATOM 1143 C PRO D 45 9.500 -14.120 2.606 1.00 0.00 C ATOM 1144 O PRO D 45 10.570 -14.660 2.892 1.00 0.00 O ATOM 1145 CB PRO D 45 8.327 -14.873 0.473 1.00 0.00 C ATOM 1146 CG PRO D 45 7.433 -13.666 0.191 1.00 0.00 C ATOM 1147 CD PRO D 45 6.424 -13.693 1.341 1.00 0.00 C ATOM 0 HA PRO D 45 8.548 -15.960 2.366 1.00 0.00 H new ATOM 0 HB2 PRO D 45 9.327 -14.736 0.062 1.00 0.00 H new ATOM 0 HB3 PRO D 45 7.923 -15.784 0.031 1.00 0.00 H new ATOM 0 HG2 PRO D 45 8.004 -12.738 0.180 1.00 0.00 H new ATOM 0 HG3 PRO D 45 6.940 -13.749 -0.778 1.00 0.00 H new ATOM 0 HD2 PRO D 45 6.203 -12.682 1.684 1.00 0.00 H new ATOM 0 HD3 PRO D 45 5.481 -14.133 1.017 1.00 0.00 H new ATOM 1155 N LYS D 46 9.263 -12.819 2.847 1.00 0.00 N ATOM 1156 CA LYS D 46 10.185 -11.867 3.504 1.00 0.00 C ATOM 1157 C LYS D 46 9.894 -11.630 4.997 1.00 0.00 C ATOM 1158 O LYS D 46 10.450 -10.719 5.606 1.00 0.00 O ATOM 1159 CB LYS D 46 10.357 -10.585 2.657 1.00 0.00 C ATOM 1160 CG LYS D 46 9.103 -9.903 2.078 1.00 0.00 C ATOM 1161 CD LYS D 46 7.979 -9.609 3.082 1.00 0.00 C ATOM 1162 CE LYS D 46 6.979 -8.555 2.572 1.00 0.00 C ATOM 1163 NZ LYS D 46 6.389 -8.885 1.248 1.00 0.00 N ATOM 0 H LYS D 46 8.383 -12.379 2.578 1.00 0.00 H new ATOM 0 HA LYS D 46 11.166 -12.342 3.535 1.00 0.00 H new ATOM 0 HB2 LYS D 46 10.877 -9.851 3.272 1.00 0.00 H new ATOM 0 HB3 LYS D 46 11.016 -10.827 1.823 1.00 0.00 H new ATOM 0 HG2 LYS D 46 9.405 -8.964 1.614 1.00 0.00 H new ATOM 0 HG3 LYS D 46 8.701 -10.535 1.286 1.00 0.00 H new ATOM 0 HD2 LYS D 46 7.444 -10.533 3.302 1.00 0.00 H new ATOM 0 HD3 LYS D 46 8.417 -9.264 4.019 1.00 0.00 H new ATOM 0 HE2 LYS D 46 6.176 -8.446 3.301 1.00 0.00 H new ATOM 0 HE3 LYS D 46 7.483 -7.591 2.506 1.00 0.00 H new ATOM 0 HZ1 LYS D 46 5.833 -8.076 0.904 1.00 0.00 H new ATOM 0 HZ2 LYS D 46 7.150 -9.095 0.571 1.00 0.00 H new ATOM 0 HZ3 LYS D 46 5.770 -9.715 1.341 1.00 0.00 H new ATOM 1177 N THR D 47 9.059 -12.488 5.591 1.00 0.00 N ATOM 1178 CA THR D 47 8.652 -12.596 7.014 1.00 0.00 C ATOM 1179 C THR D 47 7.929 -11.401 7.659 1.00 0.00 C ATOM 1180 O THR D 47 6.964 -11.656 8.383 1.00 0.00 O ATOM 1181 CB THR D 47 9.785 -13.102 7.930 1.00 0.00 C ATOM 1182 OG1 THR D 47 10.806 -12.144 8.116 1.00 0.00 O ATOM 1183 CG2 THR D 47 10.436 -14.388 7.414 1.00 0.00 C ATOM 0 H THR D 47 8.596 -13.206 5.034 1.00 0.00 H new ATOM 0 HA THR D 47 7.871 -13.352 6.935 1.00 0.00 H new ATOM 0 HB THR D 47 9.292 -13.300 8.882 1.00 0.00 H new ATOM 0 HG1 THR D 47 10.790 -11.501 7.377 1.00 0.00 H new ATOM 0 HG21 THR D 47 11.226 -14.696 8.099 1.00 0.00 H new ATOM 0 HG22 THR D 47 9.685 -15.175 7.348 1.00 0.00 H new ATOM 0 HG23 THR D 47 10.862 -14.210 6.426 1.00 0.00 H new