USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 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: C 28 ASN : amide:sc= -0.214 K(o=0.31,f=-2.1) USER MOD Set 1.2: C 34 LYS NZ :NH3+ 139:sc= 0.519 (180deg=-0.00293) USER MOD Single : C 26 GLN : amide:sc= -0.445 K(o=-0.44,f=-1.4) USER MOD Single : C 29 LYS NZ :NH3+ 173:sc= 1.04 (180deg=1) USER MOD Single : C 31 SER OG : rot 64:sc= 0.165 USER MOD Single : C 32 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= 0.805 K(o=0.8,f=-0.05) USER MOD Single : D 38 GLN : amide:sc= -0.952 K(o=-0.95,f=-7.8!) USER MOD Single : D 40 ASN : amide:sc= 0.389 K(o=0.39,f=-0.13) USER MOD Single : D 41 LYS NZ :NH3+ -119:sc= 0.683 (180deg=0.317) USER MOD Single : D 43 SER OG : rot 180:sc= 0 USER MOD Single : D 44 LYS NZ :NH3+ -150:sc= 0.84 (180deg=0.345) USER MOD Single : D 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : D 47 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 818 N GLN C 26 -4.853 10.031 1.300 1.00 0.00 N ATOM 819 CA GLN C 26 -4.027 8.849 1.047 1.00 0.00 C ATOM 820 C GLN C 26 -2.660 8.957 1.774 1.00 0.00 C ATOM 821 O GLN C 26 -2.607 9.401 2.920 1.00 0.00 O ATOM 822 CB GLN C 26 -4.003 8.608 -0.488 1.00 0.00 C ATOM 823 CG GLN C 26 -3.408 9.711 -1.396 1.00 0.00 C ATOM 824 CD GLN C 26 -4.350 10.882 -1.690 1.00 0.00 C ATOM 825 OE1 GLN C 26 -4.584 11.746 -0.858 1.00 0.00 O ATOM 826 NE2 GLN C 26 -4.932 10.991 -2.861 1.00 0.00 N ATOM 0 HA GLN C 26 -4.444 7.941 1.483 1.00 0.00 H new ATOM 0 HB2 GLN C 26 -3.445 7.690 -0.671 1.00 0.00 H new ATOM 0 HB3 GLN C 26 -5.028 8.428 -0.812 1.00 0.00 H new ATOM 0 HG2 GLN C 26 -2.504 10.100 -0.926 1.00 0.00 H new ATOM 0 HG3 GLN C 26 -3.107 9.260 -2.341 1.00 0.00 H new ATOM 0 HE21 GLN C 26 -4.762 10.290 -3.582 1.00 0.00 H new ATOM 0 HE22 GLN C 26 -5.554 11.777 -3.050 1.00 0.00 H new ATOM 835 N TRP C 27 -1.560 8.557 1.132 1.00 0.00 N ATOM 836 CA TRP C 27 -0.172 8.518 1.629 1.00 0.00 C ATOM 837 C TRP C 27 0.430 9.922 1.836 1.00 0.00 C ATOM 838 O TRP C 27 0.208 10.534 2.881 1.00 0.00 O ATOM 839 CB TRP C 27 0.666 7.604 0.703 1.00 0.00 C ATOM 840 CG TRP C 27 0.342 7.668 -0.762 1.00 0.00 C ATOM 841 CD1 TRP C 27 -0.783 7.188 -1.334 1.00 0.00 C ATOM 842 CD2 TRP C 27 1.148 8.151 -1.872 1.00 0.00 C ATOM 843 NE1 TRP C 27 -0.843 7.597 -2.650 1.00 0.00 N ATOM 844 CE2 TRP C 27 0.351 8.146 -3.055 1.00 0.00 C ATOM 845 CE3 TRP C 27 2.488 8.547 -2.001 1.00 0.00 C ATOM 846 CZ2 TRP C 27 0.838 8.593 -4.290 1.00 0.00 C ATOM 847 CZ3 TRP C 27 2.997 8.972 -3.239 1.00 0.00 C ATOM 848 CH2 TRP C 27 2.175 9.013 -4.378 1.00 0.00 C ATOM 0 H TRP C 27 -1.616 8.223 0.170 1.00 0.00 H new ATOM 0 HA TRP C 27 -0.161 8.085 2.629 1.00 0.00 H new ATOM 0 HB2 TRP C 27 1.718 7.858 0.832 1.00 0.00 H new ATOM 0 HB3 TRP C 27 0.543 6.574 1.036 1.00 0.00 H new ATOM 0 HD1 TRP C 27 -1.523 6.577 -0.837 1.00 0.00 H new ATOM 0 HE1 TRP C 27 -1.666 7.504 -3.245 1.00 0.00 H new ATOM 0 HE3 TRP C 27 3.136 8.525 -1.137 1.00 0.00 H new ATOM 0 HZ2 TRP C 27 0.197 8.614 -5.159 1.00 0.00 H new ATOM 0 HZ3 TRP C 27 4.032 9.271 -3.317 1.00 0.00 H new ATOM 0 HH2 TRP C 27 2.571 9.367 -5.319 1.00 0.00 H new ATOM 859 N ASN C 28 1.143 10.472 0.844 1.00 0.00 N ATOM 860 CA ASN C 28 1.680 11.846 0.859 1.00 0.00 C ATOM 861 C ASN C 28 0.926 12.791 -0.105 1.00 0.00 C ATOM 862 O ASN C 28 1.523 13.706 -0.678 1.00 0.00 O ATOM 863 CB ASN C 28 3.226 11.846 0.747 1.00 0.00 C ATOM 864 CG ASN C 28 3.789 11.270 -0.537 1.00 0.00 C ATOM 865 OD1 ASN C 28 4.612 10.365 -0.538 1.00 0.00 O ATOM 866 ND2 ASN C 28 3.378 11.781 -1.672 1.00 0.00 N ATOM 0 H ASN C 28 1.369 9.966 -0.012 1.00 0.00 H new ATOM 0 HA ASN C 28 1.479 12.289 1.835 1.00 0.00 H new ATOM 0 HB2 ASN C 28 3.580 12.872 0.850 1.00 0.00 H new ATOM 0 HB3 ASN C 28 3.633 11.282 1.586 1.00 0.00 H new ATOM 0 HD21 ASN C 28 3.744 11.424 -2.554 1.00 0.00 H new ATOM 0 HD22 ASN C 28 2.692 12.536 -1.673 1.00 0.00 H new ATOM 873 N LYS C 29 -0.381 12.548 -0.307 1.00 0.00 N ATOM 874 CA LYS C 29 -1.346 13.447 -0.980 1.00 0.00 C ATOM 875 C LYS C 29 -0.824 13.999 -2.329 1.00 0.00 C ATOM 876 O LYS C 29 -0.877 15.210 -2.558 1.00 0.00 O ATOM 877 CB LYS C 29 -1.840 14.530 0.012 1.00 0.00 C ATOM 878 CG LYS C 29 -2.632 13.951 1.203 1.00 0.00 C ATOM 879 CD LYS C 29 -1.788 13.560 2.430 1.00 0.00 C ATOM 880 CE LYS C 29 -2.558 12.545 3.283 1.00 0.00 C ATOM 881 NZ LYS C 29 -1.725 11.998 4.384 1.00 0.00 N ATOM 0 H LYS C 29 -0.817 11.681 0.007 1.00 0.00 H new ATOM 0 HA LYS C 29 -2.219 12.863 -1.271 1.00 0.00 H new ATOM 0 HB2 LYS C 29 -0.981 15.085 0.391 1.00 0.00 H new ATOM 0 HB3 LYS C 29 -2.469 15.242 -0.522 1.00 0.00 H new ATOM 0 HG2 LYS C 29 -3.376 14.685 1.514 1.00 0.00 H new ATOM 0 HG3 LYS C 29 -3.176 13.070 0.862 1.00 0.00 H new ATOM 0 HD2 LYS C 29 -0.838 13.134 2.109 1.00 0.00 H new ATOM 0 HD3 LYS C 29 -1.556 14.446 3.022 1.00 0.00 H new ATOM 0 HE2 LYS C 29 -3.444 13.022 3.701 1.00 0.00 H new ATOM 0 HE3 LYS C 29 -2.904 11.728 2.650 1.00 0.00 H new ATOM 0 HZ1 LYS C 29 -2.315 11.408 5.005 1.00 0.00 H new ATOM 0 HZ2 LYS C 29 -0.958 11.421 3.985 1.00 0.00 H new ATOM 0 HZ3 LYS C 29 -1.318 12.782 4.934 1.00 0.00 H new ATOM 895 N PRO C 30 -0.228 13.120 -3.168 1.00 0.00 N ATOM 896 CA PRO C 30 0.581 13.423 -4.351 1.00 0.00 C ATOM 897 C PRO C 30 1.392 14.736 -4.390 1.00 0.00 C ATOM 898 O PRO C 30 1.596 15.322 -5.454 1.00 0.00 O ATOM 899 CB PRO C 30 -0.352 13.131 -5.521 1.00 0.00 C ATOM 900 CG PRO C 30 -1.057 11.859 -5.021 1.00 0.00 C ATOM 901 CD PRO C 30 -0.864 11.848 -3.494 1.00 0.00 C ATOM 0 HA PRO C 30 1.471 12.793 -4.372 1.00 0.00 H new ATOM 0 HB2 PRO C 30 -1.052 13.946 -5.704 1.00 0.00 H new ATOM 0 HB3 PRO C 30 0.192 12.963 -6.451 1.00 0.00 H new ATOM 0 HG2 PRO C 30 -2.115 11.870 -5.282 1.00 0.00 H new ATOM 0 HG3 PRO C 30 -0.626 10.968 -5.477 1.00 0.00 H new ATOM 0 HD2 PRO C 30 -1.819 11.744 -2.979 1.00 0.00 H new ATOM 0 HD3 PRO C 30 -0.242 11.008 -3.184 1.00 0.00 H new ATOM 909 N SER C 31 1.924 15.153 -3.236 1.00 0.00 N ATOM 910 CA SER C 31 2.842 16.289 -3.043 1.00 0.00 C ATOM 911 C SER C 31 4.255 15.767 -2.734 1.00 0.00 C ATOM 912 O SER C 31 4.867 16.115 -1.723 1.00 0.00 O ATOM 913 CB SER C 31 2.300 17.217 -1.944 1.00 0.00 C ATOM 914 OG SER C 31 1.019 17.721 -2.295 1.00 0.00 O ATOM 0 H SER C 31 1.715 14.680 -2.357 1.00 0.00 H new ATOM 0 HA SER C 31 2.908 16.879 -3.957 1.00 0.00 H new ATOM 0 HB2 SER C 31 2.236 16.673 -1.002 1.00 0.00 H new ATOM 0 HB3 SER C 31 2.991 18.045 -1.788 1.00 0.00 H new ATOM 0 HG SER C 31 0.382 16.979 -2.360 1.00 0.00 H new ATOM 920 N LYS C 32 4.718 14.833 -3.577 1.00 0.00 N ATOM 921 CA LYS C 32 5.754 13.811 -3.315 1.00 0.00 C ATOM 922 C LYS C 32 7.094 14.418 -2.844 1.00 0.00 C ATOM 923 O LYS C 32 7.833 14.948 -3.677 1.00 0.00 O ATOM 924 CB LYS C 32 5.914 12.953 -4.595 1.00 0.00 C ATOM 925 CG LYS C 32 4.634 12.148 -4.903 1.00 0.00 C ATOM 926 CD LYS C 32 4.504 11.655 -6.350 1.00 0.00 C ATOM 927 CE LYS C 32 5.385 10.444 -6.681 1.00 0.00 C ATOM 928 NZ LYS C 32 5.027 9.906 -8.017 1.00 0.00 N ATOM 0 H LYS C 32 4.356 14.763 -4.528 1.00 0.00 H new ATOM 0 HA LYS C 32 5.433 13.181 -2.485 1.00 0.00 H new ATOM 0 HB2 LYS C 32 6.150 13.600 -5.440 1.00 0.00 H new ATOM 0 HB3 LYS C 32 6.754 12.269 -4.473 1.00 0.00 H new ATOM 0 HG2 LYS C 32 4.598 11.285 -4.238 1.00 0.00 H new ATOM 0 HG3 LYS C 32 3.769 12.768 -4.668 1.00 0.00 H new ATOM 0 HD2 LYS C 32 3.463 11.396 -6.542 1.00 0.00 H new ATOM 0 HD3 LYS C 32 4.759 12.472 -7.025 1.00 0.00 H new ATOM 0 HE2 LYS C 32 6.436 10.733 -6.666 1.00 0.00 H new ATOM 0 HE3 LYS C 32 5.256 9.672 -5.922 1.00 0.00 H new ATOM 0 HZ1 LYS C 32 5.629 9.086 -8.234 1.00 0.00 H new ATOM 0 HZ2 LYS C 32 4.029 9.613 -8.017 1.00 0.00 H new ATOM 0 HZ3 LYS C 32 5.172 10.642 -8.738 1.00 0.00 H new ATOM 942 N PRO C 33 7.457 14.317 -1.544 1.00 0.00 N ATOM 943 CA PRO C 33 8.649 14.980 -0.998 1.00 0.00 C ATOM 944 C PRO C 33 9.952 14.217 -1.297 1.00 0.00 C ATOM 945 O PRO C 33 11.013 14.826 -1.446 1.00 0.00 O ATOM 946 CB PRO C 33 8.377 15.090 0.506 1.00 0.00 C ATOM 947 CG PRO C 33 7.521 13.861 0.809 1.00 0.00 C ATOM 948 CD PRO C 33 6.693 13.690 -0.465 1.00 0.00 C ATOM 0 HA PRO C 33 8.807 15.954 -1.461 1.00 0.00 H new ATOM 0 HB2 PRO C 33 9.302 15.085 1.082 1.00 0.00 H new ATOM 0 HB3 PRO C 33 7.853 16.014 0.752 1.00 0.00 H new ATOM 0 HG2 PRO C 33 8.134 12.983 1.012 1.00 0.00 H new ATOM 0 HG3 PRO C 33 6.888 14.016 1.683 1.00 0.00 H new ATOM 0 HD2 PRO C 33 6.518 12.635 -0.676 1.00 0.00 H new ATOM 0 HD3 PRO C 33 5.715 14.160 -0.358 1.00 0.00 H new ATOM 956 N LYS C 34 9.863 12.884 -1.430 1.00 0.00 N ATOM 957 CA LYS C 34 10.963 11.967 -1.787 1.00 0.00 C ATOM 958 C LYS C 34 11.179 11.787 -3.299 1.00 0.00 C ATOM 959 O LYS C 34 12.168 11.166 -3.681 1.00 0.00 O ATOM 960 CB LYS C 34 10.824 10.632 -1.012 1.00 0.00 C ATOM 961 CG LYS C 34 9.416 10.013 -0.887 1.00 0.00 C ATOM 962 CD LYS C 34 8.823 9.401 -2.168 1.00 0.00 C ATOM 963 CE LYS C 34 7.289 9.309 -2.094 1.00 0.00 C ATOM 964 NZ LYS C 34 6.790 8.493 -0.953 1.00 0.00 N ATOM 0 H LYS C 34 8.982 12.391 -1.285 1.00 0.00 H new ATOM 0 HA LYS C 34 11.889 12.443 -1.465 1.00 0.00 H new ATOM 0 HB2 LYS C 34 11.471 9.898 -1.492 1.00 0.00 H new ATOM 0 HB3 LYS C 34 11.211 10.788 -0.005 1.00 0.00 H new ATOM 0 HG2 LYS C 34 9.450 9.238 -0.122 1.00 0.00 H new ATOM 0 HG3 LYS C 34 8.734 10.784 -0.529 1.00 0.00 H new ATOM 0 HD2 LYS C 34 9.111 10.006 -3.028 1.00 0.00 H new ATOM 0 HD3 LYS C 34 9.241 8.406 -2.324 1.00 0.00 H new ATOM 0 HE2 LYS C 34 6.877 10.315 -2.016 1.00 0.00 H new ATOM 0 HE3 LYS C 34 6.915 8.883 -3.025 1.00 0.00 H new ATOM 0 HZ1 LYS C 34 5.963 8.959 -0.528 1.00 0.00 H new ATOM 0 HZ2 LYS C 34 6.518 7.549 -1.294 1.00 0.00 H new ATOM 0 HZ3 LYS C 34 7.540 8.400 -0.238 1.00 0.00 H new ATOM 978 N THR C 35 10.266 12.338 -4.113 1.00 0.00 N ATOM 979 CA THR C 35 10.180 12.409 -5.597 1.00 0.00 C ATOM 980 C THR C 35 10.273 11.102 -6.406 1.00 0.00 C ATOM 981 O THR C 35 9.509 10.947 -7.361 1.00 0.00 O ATOM 982 CB THR C 35 11.116 13.476 -6.197 1.00 0.00 C ATOM 983 OG1 THR C 35 12.474 13.191 -5.939 1.00 0.00 O ATOM 984 CG2 THR C 35 10.824 14.874 -5.647 1.00 0.00 C ATOM 0 H THR C 35 9.461 12.809 -3.700 1.00 0.00 H new ATOM 0 HA THR C 35 9.137 12.702 -5.716 1.00 0.00 H new ATOM 0 HB THR C 35 10.927 13.454 -7.270 1.00 0.00 H new ATOM 0 HG1 THR C 35 13.036 13.889 -6.336 1.00 0.00 H new ATOM 0 HG21 THR C 35 11.508 15.593 -6.098 1.00 0.00 H new ATOM 0 HG22 THR C 35 9.797 15.151 -5.885 1.00 0.00 H new ATOM 0 HG23 THR C 35 10.959 14.875 -4.565 1.00 0.00 H new ATOM 992 N ASN C 36 11.148 10.164 -6.024 1.00 0.00 N ATOM 993 CA ASN C 36 11.423 8.860 -6.651 1.00 0.00 C ATOM 994 C ASN C 36 11.579 8.898 -8.197 1.00 0.00 C ATOM 995 O ASN C 36 12.282 9.808 -8.697 1.00 0.00 O ATOM 996 CB ASN C 36 10.459 7.796 -6.066 1.00 0.00 C ATOM 997 CG ASN C 36 8.981 7.965 -6.400 1.00 0.00 C ATOM 998 OD1 ASN C 36 8.147 8.257 -5.550 1.00 0.00 O ATOM 999 ND2 ASN C 36 8.628 7.768 -7.644 1.00 0.00 N ATOM 1000 OXT ASN C 36 11.081 7.988 -8.900 1.00 0.00 O ATOM 0 H ASN C 36 11.732 10.307 -5.200 1.00 0.00 H new ATOM 0 HA ASN C 36 12.429 8.542 -6.379 1.00 0.00 H new ATOM 0 HB2 ASN C 36 10.779 6.815 -6.417 1.00 0.00 H new ATOM 0 HB3 ASN C 36 10.567 7.797 -4.981 1.00 0.00 H new ATOM 0 HD21 ASN C 36 7.649 7.857 -7.917 1.00 0.00 H new ATOM 0 HD22 ASN C 36 9.332 7.526 -8.342 1.00 0.00 H new ATOM 1008 N GLY D 37 -8.157 -10.033 -1.904 1.00 0.00 N ATOM 1009 CA GLY D 37 -7.536 -9.468 -3.122 1.00 0.00 C ATOM 1010 C GLY D 37 -6.508 -8.403 -2.779 1.00 0.00 C ATOM 1011 O GLY D 37 -6.810 -7.212 -2.849 1.00 0.00 O ATOM 0 HA2 GLY D 37 -7.059 -10.265 -3.692 1.00 0.00 H new ATOM 0 HA3 GLY D 37 -8.308 -9.038 -3.760 1.00 0.00 H new ATOM 1017 N GLN D 38 -5.302 -8.829 -2.385 1.00 0.00 N ATOM 1018 CA GLN D 38 -4.241 -7.999 -1.821 1.00 0.00 C ATOM 1019 C GLN D 38 -2.846 -8.436 -2.322 1.00 0.00 C ATOM 1020 O GLN D 38 -2.726 -9.123 -3.340 1.00 0.00 O ATOM 1021 CB GLN D 38 -4.403 -8.026 -0.278 1.00 0.00 C ATOM 1022 CG GLN D 38 -4.029 -9.318 0.488 1.00 0.00 C ATOM 1023 CD GLN D 38 -5.072 -10.438 0.489 1.00 0.00 C ATOM 1024 OE1 GLN D 38 -5.667 -10.800 -0.518 1.00 0.00 O ATOM 1025 NE2 GLN D 38 -5.307 -11.081 1.608 1.00 0.00 N ATOM 0 H GLN D 38 -5.031 -9.810 -2.456 1.00 0.00 H new ATOM 0 HA GLN D 38 -4.326 -6.966 -2.159 1.00 0.00 H new ATOM 0 HB2 GLN D 38 -3.802 -7.214 0.131 1.00 0.00 H new ATOM 0 HB3 GLN D 38 -5.444 -7.798 -0.051 1.00 0.00 H new ATOM 0 HG2 GLN D 38 -3.106 -9.712 0.062 1.00 0.00 H new ATOM 0 HG3 GLN D 38 -3.814 -9.051 1.523 1.00 0.00 H new ATOM 0 HE21 GLN D 38 -4.828 -10.805 2.465 1.00 0.00 H new ATOM 0 HE22 GLN D 38 -5.969 -11.857 1.621 1.00 0.00 H new ATOM 1034 N TRP D 39 -1.800 -8.068 -1.577 1.00 0.00 N ATOM 1035 CA TRP D 39 -0.448 -8.650 -1.582 1.00 0.00 C ATOM 1036 C TRP D 39 -0.431 -10.185 -1.376 1.00 0.00 C ATOM 1037 O TRP D 39 -1.452 -10.856 -1.512 1.00 0.00 O ATOM 1038 CB TRP D 39 0.345 -7.914 -0.486 1.00 0.00 C ATOM 1039 CG TRP D 39 -0.209 -7.951 0.911 1.00 0.00 C ATOM 1040 CD1 TRP D 39 -1.227 -7.204 1.394 1.00 0.00 C ATOM 1041 CD2 TRP D 39 0.304 -8.673 2.064 1.00 0.00 C ATOM 1042 NE1 TRP D 39 -1.421 -7.469 2.734 1.00 0.00 N ATOM 1043 CE2 TRP D 39 -0.425 -8.278 3.226 1.00 0.00 C ATOM 1044 CE3 TRP D 39 1.360 -9.581 2.246 1.00 0.00 C ATOM 1045 CZ2 TRP D 39 -0.067 -8.691 4.517 1.00 0.00 C ATOM 1046 CZ3 TRP D 39 1.692 -10.047 3.524 1.00 0.00 C ATOM 1047 CH2 TRP D 39 1.018 -9.572 4.663 1.00 0.00 C ATOM 0 H TRP D 39 -1.877 -7.303 -0.907 1.00 0.00 H new ATOM 0 HA TRP D 39 0.006 -8.514 -2.563 1.00 0.00 H new ATOM 0 HB2 TRP D 39 1.352 -8.332 -0.460 1.00 0.00 H new ATOM 0 HB3 TRP D 39 0.441 -6.870 -0.783 1.00 0.00 H new ATOM 0 HD1 TRP D 39 -1.806 -6.500 0.814 1.00 0.00 H new ATOM 0 HE1 TRP D 39 -2.201 -7.112 3.286 1.00 0.00 H new ATOM 0 HE3 TRP D 39 1.923 -9.924 1.390 1.00 0.00 H new ATOM 0 HZ2 TRP D 39 -0.613 -8.340 5.380 1.00 0.00 H new ATOM 0 HZ3 TRP D 39 2.476 -10.781 3.636 1.00 0.00 H new ATOM 0 HH2 TRP D 39 1.333 -9.884 5.648 1.00 0.00 H new ATOM 1058 N ASN D 40 0.725 -10.780 -1.061 1.00 0.00 N ATOM 1059 CA ASN D 40 0.959 -12.235 -0.977 1.00 0.00 C ATOM 1060 C ASN D 40 0.285 -12.986 0.212 1.00 0.00 C ATOM 1061 O ASN D 40 0.888 -13.891 0.793 1.00 0.00 O ATOM 1062 CB ASN D 40 2.478 -12.492 -1.108 1.00 0.00 C ATOM 1063 CG ASN D 40 3.302 -11.845 -0.008 1.00 0.00 C ATOM 1064 OD1 ASN D 40 4.027 -10.887 -0.222 1.00 0.00 O ATOM 1065 ND2 ASN D 40 3.173 -12.306 1.212 1.00 0.00 N ATOM 0 H ASN D 40 1.564 -10.240 -0.847 1.00 0.00 H new ATOM 0 HA ASN D 40 0.431 -12.691 -1.814 1.00 0.00 H new ATOM 0 HB2 ASN D 40 2.658 -13.567 -1.101 1.00 0.00 H new ATOM 0 HB3 ASN D 40 2.819 -12.118 -2.073 1.00 0.00 H new ATOM 0 HD21 ASN D 40 3.678 -11.864 1.980 1.00 0.00 H new ATOM 0 HD22 ASN D 40 2.568 -13.107 1.393 1.00 0.00 H new ATOM 1072 N LYS D 41 -0.958 -12.635 0.573 1.00 0.00 N ATOM 1073 CA LYS D 41 -1.884 -13.390 1.449 1.00 0.00 C ATOM 1074 C LYS D 41 -1.218 -13.919 2.746 1.00 0.00 C ATOM 1075 O LYS D 41 -1.144 -15.132 2.956 1.00 0.00 O ATOM 1076 CB LYS D 41 -2.621 -14.494 0.648 1.00 0.00 C ATOM 1077 CG LYS D 41 -3.600 -13.957 -0.414 1.00 0.00 C ATOM 1078 CD LYS D 41 -2.965 -13.677 -1.786 1.00 0.00 C ATOM 1079 CE LYS D 41 -3.806 -12.658 -2.563 1.00 0.00 C ATOM 1080 NZ LYS D 41 -3.036 -12.073 -3.692 1.00 0.00 N ATOM 0 H LYS D 41 -1.375 -11.764 0.244 1.00 0.00 H new ATOM 0 HA LYS D 41 -2.636 -12.684 1.802 1.00 0.00 H new ATOM 0 HB2 LYS D 41 -1.881 -15.126 0.157 1.00 0.00 H new ATOM 0 HB3 LYS D 41 -3.170 -15.128 1.345 1.00 0.00 H new ATOM 0 HG2 LYS D 41 -4.408 -14.678 -0.542 1.00 0.00 H new ATOM 0 HG3 LYS D 41 -4.050 -13.037 -0.042 1.00 0.00 H new ATOM 0 HD2 LYS D 41 -1.952 -13.298 -1.655 1.00 0.00 H new ATOM 0 HD3 LYS D 41 -2.887 -14.604 -2.354 1.00 0.00 H new ATOM 0 HE2 LYS D 41 -4.706 -13.141 -2.945 1.00 0.00 H new ATOM 0 HE3 LYS D 41 -4.131 -11.864 -1.891 1.00 0.00 H new ATOM 0 HZ1 LYS D 41 -2.951 -11.045 -3.558 1.00 0.00 H new ATOM 0 HZ2 LYS D 41 -2.087 -12.498 -3.722 1.00 0.00 H new ATOM 0 HZ3 LYS D 41 -3.531 -12.266 -4.586 1.00 0.00 H new ATOM 1094 N PRO D 42 -0.678 -13.009 3.581 1.00 0.00 N ATOM 1095 CA PRO D 42 0.284 -13.244 4.667 1.00 0.00 C ATOM 1096 C PRO D 42 1.344 -14.368 4.594 1.00 0.00 C ATOM 1097 O PRO D 42 1.949 -14.695 5.617 1.00 0.00 O ATOM 1098 CB PRO D 42 -0.554 -13.203 5.938 1.00 0.00 C ATOM 1099 CG PRO D 42 -1.501 -12.040 5.622 1.00 0.00 C ATOM 1100 CD PRO D 42 -1.551 -11.952 4.087 1.00 0.00 C ATOM 0 HA PRO D 42 1.038 -12.460 4.597 1.00 0.00 H new ATOM 0 HB2 PRO D 42 -1.090 -14.137 6.110 1.00 0.00 H new ATOM 0 HB3 PRO D 42 0.050 -13.014 6.825 1.00 0.00 H new ATOM 0 HG2 PRO D 42 -2.493 -12.219 6.037 1.00 0.00 H new ATOM 0 HG3 PRO D 42 -1.137 -11.109 6.056 1.00 0.00 H new ATOM 0 HD2 PRO D 42 -2.570 -12.084 3.724 1.00 0.00 H new ATOM 0 HD3 PRO D 42 -1.215 -10.974 3.744 1.00 0.00 H new ATOM 1108 N SER D 43 1.676 -14.898 3.413 1.00 0.00 N ATOM 1109 CA SER D 43 2.797 -15.831 3.183 1.00 0.00 C ATOM 1110 C SER D 43 4.121 -15.073 2.975 1.00 0.00 C ATOM 1111 O SER D 43 4.769 -15.202 1.935 1.00 0.00 O ATOM 1112 CB SER D 43 2.482 -16.777 2.013 1.00 0.00 C ATOM 1113 OG SER D 43 1.359 -17.593 2.316 1.00 0.00 O ATOM 0 H SER D 43 1.159 -14.686 2.560 1.00 0.00 H new ATOM 0 HA SER D 43 2.923 -16.444 4.075 1.00 0.00 H new ATOM 0 HB2 SER D 43 2.283 -16.196 1.112 1.00 0.00 H new ATOM 0 HB3 SER D 43 3.348 -17.405 1.803 1.00 0.00 H new ATOM 0 HG SER D 43 1.173 -18.187 1.559 1.00 0.00 H new ATOM 1119 N LYS D 44 4.486 -14.221 3.946 1.00 0.00 N ATOM 1120 CA LYS D 44 5.599 -13.245 3.899 1.00 0.00 C ATOM 1121 C LYS D 44 6.935 -13.913 3.494 1.00 0.00 C ATOM 1122 O LYS D 44 7.499 -14.638 4.319 1.00 0.00 O ATOM 1123 CB LYS D 44 5.732 -12.562 5.278 1.00 0.00 C ATOM 1124 CG LYS D 44 4.473 -11.793 5.718 1.00 0.00 C ATOM 1125 CD LYS D 44 4.621 -11.182 7.120 1.00 0.00 C ATOM 1126 CE LYS D 44 5.389 -9.855 7.087 1.00 0.00 C ATOM 1127 NZ LYS D 44 5.689 -9.366 8.455 1.00 0.00 N ATOM 0 H LYS D 44 3.989 -14.189 4.836 1.00 0.00 H new ATOM 0 HA LYS D 44 5.372 -12.500 3.137 1.00 0.00 H new ATOM 0 HB2 LYS D 44 5.963 -13.320 6.027 1.00 0.00 H new ATOM 0 HB3 LYS D 44 6.576 -11.873 5.251 1.00 0.00 H new ATOM 0 HG2 LYS D 44 4.265 -11.000 4.999 1.00 0.00 H new ATOM 0 HG3 LYS D 44 3.616 -12.467 5.707 1.00 0.00 H new ATOM 0 HD2 LYS D 44 3.633 -11.019 7.551 1.00 0.00 H new ATOM 0 HD3 LYS D 44 5.140 -11.886 7.770 1.00 0.00 H new ATOM 0 HE2 LYS D 44 6.319 -9.986 6.534 1.00 0.00 H new ATOM 0 HE3 LYS D 44 4.803 -9.107 6.553 1.00 0.00 H new ATOM 0 HZ1 LYS D 44 5.724 -8.327 8.452 1.00 0.00 H new ATOM 0 HZ2 LYS D 44 4.946 -9.685 9.109 1.00 0.00 H new ATOM 0 HZ3 LYS D 44 6.608 -9.743 8.765 1.00 0.00 H new ATOM 1141 N PRO D 45 7.493 -13.664 2.287 1.00 0.00 N ATOM 1142 CA PRO D 45 8.623 -14.450 1.763 1.00 0.00 C ATOM 1143 C PRO D 45 9.944 -14.317 2.543 1.00 0.00 C ATOM 1144 O PRO D 45 10.779 -15.222 2.488 1.00 0.00 O ATOM 1145 CB PRO D 45 8.792 -14.016 0.302 1.00 0.00 C ATOM 1146 CG PRO D 45 7.402 -13.525 -0.087 1.00 0.00 C ATOM 1147 CD PRO D 45 6.917 -12.872 1.203 1.00 0.00 C ATOM 0 HA PRO D 45 8.387 -15.509 1.869 1.00 0.00 H new ATOM 0 HB2 PRO D 45 9.539 -13.228 0.201 1.00 0.00 H new ATOM 0 HB3 PRO D 45 9.116 -14.845 -0.328 1.00 0.00 H new ATOM 0 HG2 PRO D 45 7.438 -12.816 -0.914 1.00 0.00 H new ATOM 0 HG3 PRO D 45 6.753 -14.344 -0.397 1.00 0.00 H new ATOM 0 HD2 PRO D 45 7.241 -11.833 1.262 1.00 0.00 H new ATOM 0 HD3 PRO D 45 5.828 -12.870 1.255 1.00 0.00 H new ATOM 1155 N LYS D 46 10.126 -13.210 3.282 1.00 0.00 N ATOM 1156 CA LYS D 46 11.272 -12.962 4.185 1.00 0.00 C ATOM 1157 C LYS D 46 10.884 -12.544 5.615 1.00 0.00 C ATOM 1158 O LYS D 46 11.713 -11.995 6.337 1.00 0.00 O ATOM 1159 CB LYS D 46 12.298 -12.018 3.519 1.00 0.00 C ATOM 1160 CG LYS D 46 11.902 -10.532 3.371 1.00 0.00 C ATOM 1161 CD LYS D 46 10.871 -10.177 2.285 1.00 0.00 C ATOM 1162 CE LYS D 46 11.275 -10.730 0.910 1.00 0.00 C ATOM 1163 NZ LYS D 46 10.797 -9.868 -0.198 1.00 0.00 N ATOM 0 H LYS D 46 9.461 -12.436 3.270 1.00 0.00 H new ATOM 0 HA LYS D 46 11.760 -13.925 4.336 1.00 0.00 H new ATOM 0 HB2 LYS D 46 13.223 -12.065 4.094 1.00 0.00 H new ATOM 0 HB3 LYS D 46 12.520 -12.408 2.526 1.00 0.00 H new ATOM 0 HG2 LYS D 46 11.512 -10.191 4.330 1.00 0.00 H new ATOM 0 HG3 LYS D 46 12.809 -9.960 3.174 1.00 0.00 H new ATOM 0 HD2 LYS D 46 9.896 -10.577 2.565 1.00 0.00 H new ATOM 0 HD3 LYS D 46 10.766 -9.094 2.224 1.00 0.00 H new ATOM 0 HE2 LYS D 46 12.360 -10.817 0.859 1.00 0.00 H new ATOM 0 HE3 LYS D 46 10.868 -11.734 0.789 1.00 0.00 H new ATOM 0 HZ1 LYS D 46 11.091 -10.277 -1.108 1.00 0.00 H new ATOM 0 HZ2 LYS D 46 9.759 -9.805 -0.166 1.00 0.00 H new ATOM 0 HZ3 LYS D 46 11.205 -8.917 -0.098 1.00 0.00 H new ATOM 1177 N THR D 47 9.618 -12.765 5.995 1.00 0.00 N ATOM 1178 CA THR D 47 8.957 -12.455 7.293 1.00 0.00 C ATOM 1179 C THR D 47 9.023 -11.012 7.839 1.00 0.00 C ATOM 1180 O THR D 47 8.243 -10.694 8.741 1.00 0.00 O ATOM 1181 CB THR D 47 9.293 -13.489 8.391 1.00 0.00 C ATOM 1182 OG1 THR D 47 10.681 -13.659 8.596 1.00 0.00 O ATOM 1183 CG2 THR D 47 8.732 -14.869 8.040 1.00 0.00 C ATOM 0 H THR D 47 8.961 -13.205 5.351 1.00 0.00 H new ATOM 0 HA THR D 47 7.909 -12.540 7.006 1.00 0.00 H new ATOM 0 HB THR D 47 8.839 -13.087 9.297 1.00 0.00 H new ATOM 0 HG1 THR D 47 10.829 -14.323 9.302 1.00 0.00 H new ATOM 0 HG21 THR D 47 8.984 -15.576 8.830 1.00 0.00 H new ATOM 0 HG22 THR D 47 7.648 -14.807 7.941 1.00 0.00 H new ATOM 0 HG23 THR D 47 9.164 -15.209 7.099 1.00 0.00 H new