USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 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 Single : C 26 GLN :FLIP amide:sc= 0.27 F(o=-0.59,f=0.27) USER MOD Single : C 28 ASN : amide:sc= 0.307 X(o=0.31,f=-0.11) USER MOD Single : C 29 LYS NZ :NH3+ -115:sc= 0.765 (180deg=0.29) USER MOD Single : C 31 SER OG : rot 180:sc= 0 USER MOD Single : C 32 LYS NZ :NH3+ -150:sc= 0.842 (180deg=0.223) USER MOD Single : C 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 35 THR OG1 : rot 180:sc= 0 USER MOD Single : C 36 ASN : amide:sc= -0.41 X(o=-0.41,f=0) USER MOD Single : D 38 GLN : amide:sc= -0.157 K(o=-0.16,f=-4.5!) USER MOD Single : D 40 ASN : amide:sc= -0.895 K(o=-0.89,f=-2.4!) USER MOD Single : D 41 LYS NZ :NH3+ 176:sc= 0.97 (180deg=0.96) USER MOD Single : D 43 SER OG : rot 180:sc= 0 USER MOD Single : D 44 LYS NZ :NH3+ -125:sc= 0.127 (180deg=0) USER MOD Single : D 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : D 47 THR OG1 : rot -8:sc= 0.19 USER MOD ----------------------------------------------------------------- ATOM 818 N GLN C 26 -5.306 8.629 2.219 1.00 0.00 N ATOM 819 CA GLN C 26 -4.113 7.912 1.778 1.00 0.00 C ATOM 820 C GLN C 26 -2.818 8.488 2.388 1.00 0.00 C ATOM 821 O GLN C 26 -2.855 9.242 3.364 1.00 0.00 O ATOM 822 CB GLN C 26 -4.128 7.889 0.228 1.00 0.00 C ATOM 823 CG GLN C 26 -3.799 9.192 -0.534 1.00 0.00 C ATOM 824 CD GLN C 26 -4.943 10.195 -0.699 1.00 0.00 C ATOM 825 OE1 GLN C 26 -5.031 10.858 -1.829 1.00 0.00 O flip ATOM 826 NE2 GLN C 26 -5.752 10.442 0.187 1.00 0.00 N flip ATOM 0 HA GLN C 26 -4.128 6.885 2.144 1.00 0.00 H new ATOM 0 HB2 GLN C 26 -3.420 7.127 -0.099 1.00 0.00 H new ATOM 0 HB3 GLN C 26 -5.118 7.561 -0.089 1.00 0.00 H new ATOM 0 HG2 GLN C 26 -2.979 9.691 -0.017 1.00 0.00 H new ATOM 0 HG3 GLN C 26 -3.435 8.924 -1.526 1.00 0.00 H new ATOM 0 HE21 GLN C 26 -5.705 9.941 1.074 1.00 0.00 H new ATOM 0 HE22 GLN C 26 -6.472 11.149 0.037 1.00 0.00 H new ATOM 835 N TRP C 27 -1.679 8.156 1.774 1.00 0.00 N ATOM 836 CA TRP C 27 -0.374 8.822 1.892 1.00 0.00 C ATOM 837 C TRP C 27 -0.423 10.347 1.620 1.00 0.00 C ATOM 838 O TRP C 27 -1.491 10.954 1.575 1.00 0.00 O ATOM 839 CB TRP C 27 0.572 8.100 0.914 1.00 0.00 C ATOM 840 CG TRP C 27 0.165 8.065 -0.532 1.00 0.00 C ATOM 841 CD1 TRP C 27 -0.733 7.229 -1.101 1.00 0.00 C ATOM 842 CD2 TRP C 27 0.730 8.816 -1.641 1.00 0.00 C ATOM 843 NE1 TRP C 27 -0.801 7.455 -2.460 1.00 0.00 N ATOM 844 CE2 TRP C 27 0.163 8.347 -2.863 1.00 0.00 C ATOM 845 CE3 TRP C 27 1.713 9.813 -1.728 1.00 0.00 C ATOM 846 CZ2 TRP C 27 0.617 8.778 -4.117 1.00 0.00 C ATOM 847 CZ3 TRP C 27 2.136 10.295 -2.973 1.00 0.00 C ATOM 848 CH2 TRP C 27 1.634 9.747 -4.166 1.00 0.00 C ATOM 0 H TRP C 27 -1.639 7.360 1.137 1.00 0.00 H new ATOM 0 HA TRP C 27 -0.021 8.750 2.921 1.00 0.00 H new ATOM 0 HB2 TRP C 27 1.551 8.574 0.978 1.00 0.00 H new ATOM 0 HB3 TRP C 27 0.692 7.072 1.256 1.00 0.00 H new ATOM 0 HD1 TRP C 27 -1.313 6.491 -0.568 1.00 0.00 H new ATOM 0 HE1 TRP C 27 -1.478 7.017 -3.084 1.00 0.00 H new ATOM 0 HE3 TRP C 27 2.149 10.213 -0.825 1.00 0.00 H new ATOM 0 HZ2 TRP C 27 0.195 8.375 -5.025 1.00 0.00 H new ATOM 0 HZ3 TRP C 27 2.857 11.098 -3.017 1.00 0.00 H new ATOM 0 HH2 TRP C 27 2.029 10.070 -5.118 1.00 0.00 H new ATOM 859 N ASN C 28 0.731 10.998 1.450 1.00 0.00 N ATOM 860 CA ASN C 28 0.904 12.460 1.350 1.00 0.00 C ATOM 861 C ASN C 28 0.366 13.150 0.058 1.00 0.00 C ATOM 862 O ASN C 28 1.009 14.066 -0.461 1.00 0.00 O ATOM 863 CB ASN C 28 2.380 12.791 1.674 1.00 0.00 C ATOM 864 CG ASN C 28 3.369 12.146 0.718 1.00 0.00 C ATOM 865 OD1 ASN C 28 4.111 11.242 1.066 1.00 0.00 O ATOM 866 ND2 ASN C 28 3.366 12.542 -0.531 1.00 0.00 N ATOM 0 H ASN C 28 1.618 10.500 1.374 1.00 0.00 H new ATOM 0 HA ASN C 28 0.243 12.910 2.090 1.00 0.00 H new ATOM 0 HB2 ASN C 28 2.515 13.872 1.650 1.00 0.00 H new ATOM 0 HB3 ASN C 28 2.603 12.465 2.690 1.00 0.00 H new ATOM 0 HD21 ASN C 28 3.983 12.095 -1.209 1.00 0.00 H new ATOM 0 HD22 ASN C 28 2.747 13.297 -0.825 1.00 0.00 H new ATOM 873 N LYS C 29 -0.797 12.736 -0.467 1.00 0.00 N ATOM 874 CA LYS C 29 -1.619 13.436 -1.486 1.00 0.00 C ATOM 875 C LYS C 29 -0.793 13.998 -2.672 1.00 0.00 C ATOM 876 O LYS C 29 -0.681 15.216 -2.826 1.00 0.00 O ATOM 877 CB LYS C 29 -2.528 14.499 -0.819 1.00 0.00 C ATOM 878 CG LYS C 29 -3.627 13.907 0.086 1.00 0.00 C ATOM 879 CD LYS C 29 -3.195 13.687 1.545 1.00 0.00 C ATOM 880 CE LYS C 29 -4.110 12.663 2.228 1.00 0.00 C ATOM 881 NZ LYS C 29 -3.483 12.128 3.465 1.00 0.00 N ATOM 0 H LYS C 29 -1.220 11.853 -0.180 1.00 0.00 H new ATOM 0 HA LYS C 29 -2.267 12.688 -1.943 1.00 0.00 H new ATOM 0 HB2 LYS C 29 -1.908 15.172 -0.227 1.00 0.00 H new ATOM 0 HB3 LYS C 29 -2.998 15.100 -1.597 1.00 0.00 H new ATOM 0 HG2 LYS C 29 -4.491 14.572 0.071 1.00 0.00 H new ATOM 0 HG3 LYS C 29 -3.951 12.954 -0.332 1.00 0.00 H new ATOM 0 HD2 LYS C 29 -2.163 13.339 1.576 1.00 0.00 H new ATOM 0 HD3 LYS C 29 -3.229 14.632 2.087 1.00 0.00 H new ATOM 0 HE2 LYS C 29 -5.064 13.129 2.472 1.00 0.00 H new ATOM 0 HE3 LYS C 29 -4.322 11.844 1.540 1.00 0.00 H new ATOM 0 HZ1 LYS C 29 -3.292 11.113 3.346 1.00 0.00 H new ATOM 0 HZ2 LYS C 29 -2.590 12.629 3.646 1.00 0.00 H new ATOM 0 HZ3 LYS C 29 -4.128 12.267 4.269 1.00 0.00 H new ATOM 895 N PRO C 30 -0.171 13.109 -3.472 1.00 0.00 N ATOM 896 CA PRO C 30 0.909 13.365 -4.437 1.00 0.00 C ATOM 897 C PRO C 30 1.977 14.463 -4.216 1.00 0.00 C ATOM 898 O PRO C 30 2.734 14.757 -5.143 1.00 0.00 O ATOM 899 CB PRO C 30 0.217 13.369 -5.794 1.00 0.00 C ATOM 900 CG PRO C 30 -0.739 12.183 -5.623 1.00 0.00 C ATOM 901 CD PRO C 30 -0.995 12.081 -4.110 1.00 0.00 C ATOM 0 HA PRO C 30 1.644 12.572 -4.301 1.00 0.00 H new ATOM 0 HB2 PRO C 30 -0.311 14.303 -5.987 1.00 0.00 H new ATOM 0 HB3 PRO C 30 0.917 13.222 -6.617 1.00 0.00 H new ATOM 0 HG2 PRO C 30 -1.668 12.345 -6.169 1.00 0.00 H new ATOM 0 HG3 PRO C 30 -0.299 11.264 -6.010 1.00 0.00 H new ATOM 0 HD2 PRO C 30 -2.050 12.236 -3.885 1.00 0.00 H new ATOM 0 HD3 PRO C 30 -0.733 11.090 -3.739 1.00 0.00 H new ATOM 909 N SER C 31 2.154 15.000 -3.005 1.00 0.00 N ATOM 910 CA SER C 31 3.244 15.927 -2.636 1.00 0.00 C ATOM 911 C SER C 31 4.528 15.173 -2.238 1.00 0.00 C ATOM 912 O SER C 31 5.051 15.350 -1.136 1.00 0.00 O ATOM 913 CB SER C 31 2.779 16.897 -1.538 1.00 0.00 C ATOM 914 OG SER C 31 1.714 17.712 -2.007 1.00 0.00 O ATOM 0 H SER C 31 1.527 14.799 -2.226 1.00 0.00 H new ATOM 0 HA SER C 31 3.496 16.518 -3.516 1.00 0.00 H new ATOM 0 HB2 SER C 31 2.455 16.335 -0.662 1.00 0.00 H new ATOM 0 HB3 SER C 31 3.613 17.525 -1.223 1.00 0.00 H new ATOM 0 HG SER C 31 1.430 18.322 -1.294 1.00 0.00 H new ATOM 920 N LYS C 32 5.001 14.277 -3.119 1.00 0.00 N ATOM 921 CA LYS C 32 6.098 13.305 -2.901 1.00 0.00 C ATOM 922 C LYS C 32 7.386 13.996 -2.387 1.00 0.00 C ATOM 923 O LYS C 32 8.046 14.670 -3.183 1.00 0.00 O ATOM 924 CB LYS C 32 6.365 12.548 -4.222 1.00 0.00 C ATOM 925 CG LYS C 32 5.152 11.745 -4.733 1.00 0.00 C ATOM 926 CD LYS C 32 5.401 11.105 -6.109 1.00 0.00 C ATOM 927 CE LYS C 32 6.089 9.738 -6.001 1.00 0.00 C ATOM 928 NZ LYS C 32 6.583 9.278 -7.323 1.00 0.00 N ATOM 0 H LYS C 32 4.609 14.203 -4.058 1.00 0.00 H new ATOM 0 HA LYS C 32 5.794 12.599 -2.128 1.00 0.00 H new ATOM 0 HB2 LYS C 32 6.663 13.265 -4.987 1.00 0.00 H new ATOM 0 HB3 LYS C 32 7.205 11.868 -4.077 1.00 0.00 H new ATOM 0 HG2 LYS C 32 4.909 10.964 -4.012 1.00 0.00 H new ATOM 0 HG3 LYS C 32 4.285 12.403 -4.794 1.00 0.00 H new ATOM 0 HD2 LYS C 32 4.451 10.991 -6.631 1.00 0.00 H new ATOM 0 HD3 LYS C 32 6.017 11.773 -6.711 1.00 0.00 H new ATOM 0 HE2 LYS C 32 6.922 9.802 -5.301 1.00 0.00 H new ATOM 0 HE3 LYS C 32 5.389 9.007 -5.597 1.00 0.00 H new ATOM 0 HZ1 LYS C 32 6.568 8.239 -7.357 1.00 0.00 H new ATOM 0 HZ2 LYS C 32 5.971 9.658 -8.073 1.00 0.00 H new ATOM 0 HZ3 LYS C 32 7.556 9.615 -7.466 1.00 0.00 H new ATOM 942 N PRO C 33 7.800 13.822 -1.109 1.00 0.00 N ATOM 943 CA PRO C 33 8.854 14.650 -0.491 1.00 0.00 C ATOM 944 C PRO C 33 10.253 14.530 -1.119 1.00 0.00 C ATOM 945 O PRO C 33 11.042 15.475 -1.052 1.00 0.00 O ATOM 946 CB PRO C 33 8.887 14.239 0.987 1.00 0.00 C ATOM 947 CG PRO C 33 7.466 13.754 1.250 1.00 0.00 C ATOM 948 CD PRO C 33 7.109 13.069 -0.065 1.00 0.00 C ATOM 0 HA PRO C 33 8.603 15.699 -0.649 1.00 0.00 H new ATOM 0 HB2 PRO C 33 9.620 13.453 1.169 1.00 0.00 H new ATOM 0 HB3 PRO C 33 9.151 15.077 1.632 1.00 0.00 H new ATOM 0 HG2 PRO C 33 7.421 13.065 2.093 1.00 0.00 H new ATOM 0 HG3 PRO C 33 6.790 14.579 1.476 1.00 0.00 H new ATOM 0 HD2 PRO C 33 7.426 12.026 -0.061 1.00 0.00 H new ATOM 0 HD3 PRO C 33 6.031 13.074 -0.228 1.00 0.00 H new ATOM 956 N LYS C 34 10.552 13.380 -1.741 1.00 0.00 N ATOM 957 CA LYS C 34 11.805 13.082 -2.464 1.00 0.00 C ATOM 958 C LYS C 34 11.584 12.634 -3.920 1.00 0.00 C ATOM 959 O LYS C 34 12.442 11.968 -4.496 1.00 0.00 O ATOM 960 CB LYS C 34 12.679 12.104 -1.646 1.00 0.00 C ATOM 961 CG LYS C 34 12.135 10.665 -1.487 1.00 0.00 C ATOM 962 CD LYS C 34 11.137 10.433 -0.340 1.00 0.00 C ATOM 963 CE LYS C 34 11.792 10.693 1.022 1.00 0.00 C ATOM 964 NZ LYS C 34 10.927 10.241 2.137 1.00 0.00 N ATOM 0 H LYS C 34 9.901 12.595 -1.757 1.00 0.00 H new ATOM 0 HA LYS C 34 12.357 14.017 -2.558 1.00 0.00 H new ATOM 0 HB2 LYS C 34 13.661 12.048 -2.116 1.00 0.00 H new ATOM 0 HB3 LYS C 34 12.825 12.526 -0.652 1.00 0.00 H new ATOM 0 HG2 LYS C 34 11.654 10.377 -2.422 1.00 0.00 H new ATOM 0 HG3 LYS C 34 12.982 9.994 -1.344 1.00 0.00 H new ATOM 0 HD2 LYS C 34 10.276 11.090 -0.464 1.00 0.00 H new ATOM 0 HD3 LYS C 34 10.765 9.409 -0.379 1.00 0.00 H new ATOM 0 HE2 LYS C 34 12.750 10.175 1.071 1.00 0.00 H new ATOM 0 HE3 LYS C 34 11.999 11.758 1.130 1.00 0.00 H new ATOM 0 HZ1 LYS C 34 11.400 10.432 3.043 1.00 0.00 H new ATOM 0 HZ2 LYS C 34 10.023 10.753 2.104 1.00 0.00 H new ATOM 0 HZ3 LYS C 34 10.750 9.220 2.047 1.00 0.00 H new ATOM 978 N THR C 35 10.395 12.912 -4.470 1.00 0.00 N ATOM 979 CA THR C 35 9.847 12.462 -5.777 1.00 0.00 C ATOM 980 C THR C 35 9.815 10.945 -6.066 1.00 0.00 C ATOM 981 O THR C 35 9.138 10.549 -7.016 1.00 0.00 O ATOM 982 CB THR C 35 10.397 13.270 -6.975 1.00 0.00 C ATOM 983 OG1 THR C 35 11.809 13.301 -7.040 1.00 0.00 O ATOM 984 CG2 THR C 35 9.935 14.728 -6.912 1.00 0.00 C ATOM 0 H THR C 35 9.728 13.507 -3.979 1.00 0.00 H new ATOM 0 HA THR C 35 8.790 12.698 -5.652 1.00 0.00 H new ATOM 0 HB THR C 35 10.008 12.755 -7.853 1.00 0.00 H new ATOM 0 HG1 THR C 35 12.089 13.825 -7.819 1.00 0.00 H new ATOM 0 HG21 THR C 35 10.336 15.274 -7.766 1.00 0.00 H new ATOM 0 HG22 THR C 35 8.846 14.766 -6.936 1.00 0.00 H new ATOM 0 HG23 THR C 35 10.294 15.184 -5.989 1.00 0.00 H new ATOM 992 N ASN C 36 10.428 10.102 -5.215 1.00 0.00 N ATOM 993 CA ASN C 36 10.679 8.654 -5.390 1.00 0.00 C ATOM 994 C ASN C 36 11.521 8.368 -6.658 1.00 0.00 C ATOM 995 O ASN C 36 10.962 8.137 -7.755 1.00 0.00 O ATOM 996 CB ASN C 36 9.381 7.809 -5.274 1.00 0.00 C ATOM 997 CG ASN C 36 8.756 7.665 -3.890 1.00 0.00 C ATOM 998 OD1 ASN C 36 8.370 6.591 -3.452 1.00 0.00 O ATOM 999 ND2 ASN C 36 8.581 8.746 -3.165 1.00 0.00 N ATOM 1000 OXT ASN C 36 12.768 8.414 -6.544 1.00 0.00 O ATOM 0 H ASN C 36 10.788 10.436 -4.321 1.00 0.00 H new ATOM 0 HA ASN C 36 11.295 8.321 -4.555 1.00 0.00 H new ATOM 0 HB2 ASN C 36 8.634 8.247 -5.936 1.00 0.00 H new ATOM 0 HB3 ASN C 36 9.595 6.809 -5.652 1.00 0.00 H new ATOM 0 HD21 ASN C 36 8.129 8.681 -2.253 1.00 0.00 H new ATOM 0 HD22 ASN C 36 8.897 9.651 -3.514 1.00 0.00 H new ATOM 1008 N GLY D 37 -8.218 -10.246 -0.583 1.00 0.00 N ATOM 1009 CA GLY D 37 -7.574 -10.083 -1.906 1.00 0.00 C ATOM 1010 C GLY D 37 -6.469 -9.038 -1.875 1.00 0.00 C ATOM 1011 O GLY D 37 -6.675 -7.915 -2.331 1.00 0.00 O ATOM 0 HA2 GLY D 37 -7.161 -11.039 -2.229 1.00 0.00 H new ATOM 0 HA3 GLY D 37 -8.325 -9.796 -2.642 1.00 0.00 H new ATOM 1017 N GLN D 38 -5.297 -9.395 -1.333 1.00 0.00 N ATOM 1018 CA GLN D 38 -4.183 -8.487 -1.033 1.00 0.00 C ATOM 1019 C GLN D 38 -2.872 -8.887 -1.759 1.00 0.00 C ATOM 1020 O GLN D 38 -2.915 -9.370 -2.890 1.00 0.00 O ATOM 1021 CB GLN D 38 -4.103 -8.311 0.505 1.00 0.00 C ATOM 1022 CG GLN D 38 -3.785 -9.564 1.350 1.00 0.00 C ATOM 1023 CD GLN D 38 -5.020 -10.387 1.733 1.00 0.00 C ATOM 1024 OE1 GLN D 38 -5.681 -10.993 0.900 1.00 0.00 O ATOM 1025 NE2 GLN D 38 -5.393 -10.449 2.990 1.00 0.00 N ATOM 0 H GLN D 38 -5.091 -10.362 -1.082 1.00 0.00 H new ATOM 0 HA GLN D 38 -4.362 -7.495 -1.449 1.00 0.00 H new ATOM 0 HB2 GLN D 38 -3.343 -7.559 0.719 1.00 0.00 H new ATOM 0 HB3 GLN D 38 -5.056 -7.907 0.847 1.00 0.00 H new ATOM 0 HG2 GLN D 38 -3.096 -10.199 0.794 1.00 0.00 H new ATOM 0 HG3 GLN D 38 -3.270 -9.255 2.260 1.00 0.00 H new ATOM 0 HE21 GLN D 38 -4.860 -9.954 3.705 1.00 0.00 H new ATOM 0 HE22 GLN D 38 -6.215 -10.993 3.252 1.00 0.00 H new ATOM 1034 N TRP D 39 -1.711 -8.668 -1.133 1.00 0.00 N ATOM 1035 CA TRP D 39 -0.342 -8.857 -1.650 1.00 0.00 C ATOM 1036 C TRP D 39 0.031 -10.345 -1.797 1.00 0.00 C ATOM 1037 O TRP D 39 -0.366 -10.977 -2.777 1.00 0.00 O ATOM 1038 CB TRP D 39 0.646 -8.019 -0.796 1.00 0.00 C ATOM 1039 CG TRP D 39 0.289 -7.850 0.658 1.00 0.00 C ATOM 1040 CD1 TRP D 39 -0.720 -7.076 1.114 1.00 0.00 C ATOM 1041 CD2 TRP D 39 0.903 -8.410 1.859 1.00 0.00 C ATOM 1042 NE1 TRP D 39 -0.900 -7.281 2.462 1.00 0.00 N ATOM 1043 CE2 TRP D 39 0.118 -8.037 2.992 1.00 0.00 C ATOM 1044 CE3 TRP D 39 2.056 -9.177 2.111 1.00 0.00 C ATOM 1045 CZ2 TRP D 39 0.445 -8.418 4.298 1.00 0.00 C ATOM 1046 CZ3 TRP D 39 2.390 -9.581 3.417 1.00 0.00 C ATOM 1047 CH2 TRP D 39 1.596 -9.191 4.511 1.00 0.00 C ATOM 0 H TRP D 39 -1.698 -8.326 -0.172 1.00 0.00 H new ATOM 0 HA TRP D 39 -0.280 -8.480 -2.671 1.00 0.00 H new ATOM 0 HB2 TRP D 39 1.630 -8.484 -0.856 1.00 0.00 H new ATOM 0 HB3 TRP D 39 0.733 -7.030 -1.245 1.00 0.00 H new ATOM 0 HD1 TRP D 39 -1.300 -6.396 0.508 1.00 0.00 H new ATOM 0 HE1 TRP D 39 -1.688 -6.919 2.999 1.00 0.00 H new ATOM 0 HE3 TRP D 39 2.695 -9.460 1.288 1.00 0.00 H new ATOM 0 HZ2 TRP D 39 -0.179 -8.122 5.129 1.00 0.00 H new ATOM 0 HZ3 TRP D 39 3.263 -10.195 3.581 1.00 0.00 H new ATOM 0 HH2 TRP D 39 1.872 -9.486 5.513 1.00 0.00 H new ATOM 1058 N ASN D 40 0.737 -10.940 -0.825 1.00 0.00 N ATOM 1059 CA ASN D 40 1.063 -12.379 -0.793 1.00 0.00 C ATOM 1060 C ASN D 40 0.192 -13.173 0.208 1.00 0.00 C ATOM 1061 O ASN D 40 0.625 -14.203 0.731 1.00 0.00 O ATOM 1062 CB ASN D 40 2.589 -12.605 -0.670 1.00 0.00 C ATOM 1063 CG ASN D 40 3.215 -12.116 0.621 1.00 0.00 C ATOM 1064 OD1 ASN D 40 4.120 -11.299 0.627 1.00 0.00 O ATOM 1065 ND2 ASN D 40 2.760 -12.589 1.755 1.00 0.00 N ATOM 0 H ASN D 40 1.106 -10.428 -0.023 1.00 0.00 H new ATOM 0 HA ASN D 40 0.787 -12.810 -1.756 1.00 0.00 H new ATOM 0 HB2 ASN D 40 2.791 -13.671 -0.771 1.00 0.00 H new ATOM 0 HB3 ASN D 40 3.082 -12.107 -1.505 1.00 0.00 H new ATOM 0 HD21 ASN D 40 3.163 -12.274 2.637 1.00 0.00 H new ATOM 0 HD22 ASN D 40 2.003 -13.273 1.755 1.00 0.00 H new ATOM 1072 N LYS D 41 -1.016 -12.666 0.513 1.00 0.00 N ATOM 1073 CA LYS D 41 -2.074 -13.326 1.312 1.00 0.00 C ATOM 1074 C LYS D 41 -1.531 -13.975 2.609 1.00 0.00 C ATOM 1075 O LYS D 41 -1.781 -15.156 2.863 1.00 0.00 O ATOM 1076 CB LYS D 41 -2.900 -14.286 0.421 1.00 0.00 C ATOM 1077 CG LYS D 41 -3.640 -13.575 -0.730 1.00 0.00 C ATOM 1078 CD LYS D 41 -2.841 -13.480 -2.042 1.00 0.00 C ATOM 1079 CE LYS D 41 -3.487 -12.444 -2.968 1.00 0.00 C ATOM 1080 NZ LYS D 41 -2.619 -12.130 -4.132 1.00 0.00 N ATOM 0 H LYS D 41 -1.299 -11.739 0.195 1.00 0.00 H new ATOM 0 HA LYS D 41 -2.761 -12.559 1.670 1.00 0.00 H new ATOM 0 HB2 LYS D 41 -2.236 -15.042 0.003 1.00 0.00 H new ATOM 0 HB3 LYS D 41 -3.628 -14.809 1.042 1.00 0.00 H new ATOM 0 HG2 LYS D 41 -4.573 -14.103 -0.926 1.00 0.00 H new ATOM 0 HG3 LYS D 41 -3.905 -12.568 -0.407 1.00 0.00 H new ATOM 0 HD2 LYS D 41 -1.809 -13.199 -1.831 1.00 0.00 H new ATOM 0 HD3 LYS D 41 -2.813 -14.453 -2.533 1.00 0.00 H new ATOM 0 HE2 LYS D 41 -4.447 -12.820 -3.321 1.00 0.00 H new ATOM 0 HE3 LYS D 41 -3.689 -11.531 -2.408 1.00 0.00 H new ATOM 0 HZ1 LYS D 41 -3.117 -11.478 -4.771 1.00 0.00 H new ATOM 0 HZ2 LYS D 41 -1.740 -11.685 -3.799 1.00 0.00 H new ATOM 0 HZ3 LYS D 41 -2.392 -13.007 -4.642 1.00 0.00 H new ATOM 1094 N PRO D 42 -0.699 -13.229 3.368 1.00 0.00 N ATOM 1095 CA PRO D 42 0.139 -13.684 4.474 1.00 0.00 C ATOM 1096 C PRO D 42 0.690 -15.124 4.498 1.00 0.00 C ATOM 1097 O PRO D 42 0.868 -15.710 5.566 1.00 0.00 O ATOM 1098 CB PRO D 42 -0.573 -13.175 5.719 1.00 0.00 C ATOM 1099 CG PRO D 42 -0.936 -11.761 5.244 1.00 0.00 C ATOM 1100 CD PRO D 42 -1.023 -11.845 3.709 1.00 0.00 C ATOM 0 HA PRO D 42 1.139 -13.264 4.363 1.00 0.00 H new ATOM 0 HB2 PRO D 42 -1.451 -13.770 5.972 1.00 0.00 H new ATOM 0 HB3 PRO D 42 0.072 -13.169 6.597 1.00 0.00 H new ATOM 0 HG2 PRO D 42 -1.884 -11.436 5.672 1.00 0.00 H new ATOM 0 HG3 PRO D 42 -0.181 -11.038 5.554 1.00 0.00 H new ATOM 0 HD2 PRO D 42 -2.020 -11.579 3.359 1.00 0.00 H new ATOM 0 HD3 PRO D 42 -0.325 -11.152 3.239 1.00 0.00 H new ATOM 1108 N SER D 43 1.099 -15.642 3.334 1.00 0.00 N ATOM 1109 CA SER D 43 2.062 -16.752 3.193 1.00 0.00 C ATOM 1110 C SER D 43 3.495 -16.190 3.106 1.00 0.00 C ATOM 1111 O SER D 43 4.200 -16.384 2.115 1.00 0.00 O ATOM 1112 CB SER D 43 1.695 -17.620 1.979 1.00 0.00 C ATOM 1113 OG SER D 43 0.417 -18.214 2.157 1.00 0.00 O ATOM 0 H SER D 43 0.763 -15.294 2.436 1.00 0.00 H new ATOM 0 HA SER D 43 2.017 -17.397 4.071 1.00 0.00 H new ATOM 0 HB2 SER D 43 1.696 -17.010 1.076 1.00 0.00 H new ATOM 0 HB3 SER D 43 2.447 -18.397 1.840 1.00 0.00 H new ATOM 0 HG SER D 43 0.199 -18.762 1.374 1.00 0.00 H new ATOM 1119 N LYS D 44 3.878 -15.385 4.111 1.00 0.00 N ATOM 1120 CA LYS D 44 4.915 -14.331 4.045 1.00 0.00 C ATOM 1121 C LYS D 44 6.328 -14.879 3.728 1.00 0.00 C ATOM 1122 O LYS D 44 6.908 -15.549 4.587 1.00 0.00 O ATOM 1123 CB LYS D 44 4.906 -13.514 5.363 1.00 0.00 C ATOM 1124 CG LYS D 44 3.515 -12.940 5.709 1.00 0.00 C ATOM 1125 CD LYS D 44 3.460 -12.106 6.997 1.00 0.00 C ATOM 1126 CE LYS D 44 4.178 -10.769 6.822 1.00 0.00 C ATOM 1127 NZ LYS D 44 4.118 -9.928 8.038 1.00 0.00 N ATOM 0 H LYS D 44 3.456 -15.451 5.037 1.00 0.00 H new ATOM 0 HA LYS D 44 4.665 -13.678 3.209 1.00 0.00 H new ATOM 0 HB2 LYS D 44 5.244 -14.151 6.181 1.00 0.00 H new ATOM 0 HB3 LYS D 44 5.621 -12.695 5.281 1.00 0.00 H new ATOM 0 HG2 LYS D 44 3.177 -12.321 4.878 1.00 0.00 H new ATOM 0 HG3 LYS D 44 2.810 -13.766 5.798 1.00 0.00 H new ATOM 0 HD2 LYS D 44 2.421 -11.930 7.275 1.00 0.00 H new ATOM 0 HD3 LYS D 44 3.918 -12.663 7.814 1.00 0.00 H new ATOM 0 HE2 LYS D 44 5.221 -10.952 6.562 1.00 0.00 H new ATOM 0 HE3 LYS D 44 3.732 -10.228 5.988 1.00 0.00 H new ATOM 0 HZ1 LYS D 44 3.717 -8.999 7.798 1.00 0.00 H new ATOM 0 HZ2 LYS D 44 3.518 -10.390 8.751 1.00 0.00 H new ATOM 0 HZ3 LYS D 44 5.077 -9.803 8.421 1.00 0.00 H new ATOM 1141 N PRO D 45 6.920 -14.574 2.549 1.00 0.00 N ATOM 1142 CA PRO D 45 8.236 -15.095 2.148 1.00 0.00 C ATOM 1143 C PRO D 45 9.414 -14.157 2.488 1.00 0.00 C ATOM 1144 O PRO D 45 10.567 -14.594 2.504 1.00 0.00 O ATOM 1145 CB PRO D 45 8.099 -15.314 0.639 1.00 0.00 C ATOM 1146 CG PRO D 45 7.202 -14.158 0.197 1.00 0.00 C ATOM 1147 CD PRO D 45 6.286 -13.924 1.400 1.00 0.00 C ATOM 0 HA PRO D 45 8.482 -16.005 2.696 1.00 0.00 H new ATOM 0 HB2 PRO D 45 9.067 -15.286 0.139 1.00 0.00 H new ATOM 0 HB3 PRO D 45 7.650 -16.281 0.412 1.00 0.00 H new ATOM 0 HG2 PRO D 45 7.785 -13.268 -0.041 1.00 0.00 H new ATOM 0 HG3 PRO D 45 6.632 -14.413 -0.696 1.00 0.00 H new ATOM 0 HD2 PRO D 45 6.154 -12.858 1.584 1.00 0.00 H new ATOM 0 HD3 PRO D 45 5.295 -14.341 1.218 1.00 0.00 H new ATOM 1155 N LYS D 46 9.130 -12.875 2.770 1.00 0.00 N ATOM 1156 CA LYS D 46 10.093 -11.784 3.055 1.00 0.00 C ATOM 1157 C LYS D 46 9.888 -11.122 4.434 1.00 0.00 C ATOM 1158 O LYS D 46 10.240 -9.960 4.626 1.00 0.00 O ATOM 1159 CB LYS D 46 10.145 -10.793 1.865 1.00 0.00 C ATOM 1160 CG LYS D 46 8.800 -10.337 1.268 1.00 0.00 C ATOM 1161 CD LYS D 46 7.808 -9.723 2.267 1.00 0.00 C ATOM 1162 CE LYS D 46 6.426 -9.509 1.634 1.00 0.00 C ATOM 1163 NZ LYS D 46 6.351 -8.277 0.813 1.00 0.00 N ATOM 0 H LYS D 46 8.165 -12.546 2.809 1.00 0.00 H new ATOM 0 HA LYS D 46 11.086 -12.225 3.143 1.00 0.00 H new ATOM 0 HB2 LYS D 46 10.689 -9.906 2.188 1.00 0.00 H new ATOM 0 HB3 LYS D 46 10.730 -11.253 1.068 1.00 0.00 H new ATOM 0 HG2 LYS D 46 8.999 -9.606 0.484 1.00 0.00 H new ATOM 0 HG3 LYS D 46 8.325 -11.194 0.791 1.00 0.00 H new ATOM 0 HD2 LYS D 46 7.714 -10.376 3.135 1.00 0.00 H new ATOM 0 HD3 LYS D 46 8.196 -8.770 2.626 1.00 0.00 H new ATOM 0 HE2 LYS D 46 6.180 -10.369 1.012 1.00 0.00 H new ATOM 0 HE3 LYS D 46 5.675 -9.460 2.422 1.00 0.00 H new ATOM 0 HZ1 LYS D 46 5.396 -8.185 0.412 1.00 0.00 H new ATOM 0 HZ2 LYS D 46 6.557 -7.450 1.409 1.00 0.00 H new ATOM 0 HZ3 LYS D 46 7.047 -8.331 0.042 1.00 0.00 H new ATOM 1177 N THR D 47 9.283 -11.881 5.354 1.00 0.00 N ATOM 1178 CA THR D 47 8.918 -11.593 6.764 1.00 0.00 C ATOM 1179 C THR D 47 8.041 -10.363 7.054 1.00 0.00 C ATOM 1180 O THR D 47 7.056 -10.536 7.774 1.00 0.00 O ATOM 1181 CB THR D 47 10.118 -11.650 7.729 1.00 0.00 C ATOM 1182 OG1 THR D 47 11.080 -10.658 7.443 1.00 0.00 O ATOM 1183 CG2 THR D 47 10.824 -13.007 7.685 1.00 0.00 C ATOM 0 H THR D 47 8.999 -12.829 5.107 1.00 0.00 H new ATOM 0 HA THR D 47 8.249 -12.430 6.963 1.00 0.00 H new ATOM 0 HB THR D 47 9.697 -11.480 8.720 1.00 0.00 H new ATOM 0 HG1 THR D 47 10.847 -10.208 6.604 1.00 0.00 H new ATOM 0 HG21 THR D 47 11.663 -13.003 8.380 1.00 0.00 H new ATOM 0 HG22 THR D 47 10.122 -13.792 7.968 1.00 0.00 H new ATOM 0 HG23 THR D 47 11.190 -13.194 6.675 1.00 0.00 H new