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= -34.4! C(o=-58!,f=-54!) USER MOD Set 1.2: D 44 LYS NZ :NH3+ 155:sc= 0.29 (180deg=0) USER MOD Set 1.3: D 46 LYS NZ :NH3+ -133:sc= -14.9! (180deg=-16.4!) USER MOD Set 1.4: D 48 ASN :FLIP amide:sc= -4.67! C(o=-76!,f=-54!) USER MOD Set 2.1: C 28 ASN :FLIP amide:sc= -29.8! C(o=-54!,f=-46!) USER MOD Set 2.2: C 32 LYS NZ :NH3+ 157:sc= -14.8! (180deg=-14.9!) USER MOD Set 2.3: C 36 ASN :FLIP amide:sc= -1.23 F(o=-57!,f=-46) USER MOD Single : C 26 GLN :FLIP amide:sc= -18.2! 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= 0.697 USER MOD Single : C 34 LYS NZ :NH3+ -132:sc= -1.67! (180deg=-3.45!) USER MOD Single : C 35 THR OG1 : rot -76:sc= -0.295 USER MOD Single : D 38 GLN :FLIP amide:sc= -17! C(o=-27!,f=-17!) USER MOD Single : D 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : D 43 SER OG : rot 79:sc= 0.392 USER MOD Single : D 47 THR OG1 : rot -27:sc= -0.0812! USER MOD ----------------------------------------------------------------- ATOM 809 N GLY C 25 -7.408 10.330 -1.297 1.00 0.00 N ATOM 810 CA GLY C 25 -6.019 10.084 -0.817 1.00 0.00 C ATOM 811 C GLY C 25 -5.838 8.634 -0.456 1.00 0.00 C ATOM 812 O GLY C 25 -6.784 7.918 -0.131 1.00 0.00 O ATOM 0 HA2 GLY C 25 -5.305 10.365 -1.591 1.00 0.00 H new ATOM 0 HA3 GLY C 25 -5.811 10.710 0.051 1.00 0.00 H new ATOM 818 N GLN C 26 -4.593 8.214 -0.574 1.00 0.00 N ATOM 819 CA GLN C 26 -4.220 6.897 -0.335 1.00 0.00 C ATOM 820 C GLN C 26 -3.245 6.712 0.866 1.00 0.00 C ATOM 821 O GLN C 26 -3.613 6.032 1.803 1.00 0.00 O ATOM 822 CB GLN C 26 -3.780 6.389 -1.694 1.00 0.00 C ATOM 823 CG GLN C 26 -3.021 7.414 -2.420 1.00 0.00 C ATOM 824 CD GLN C 26 -3.976 8.497 -2.811 1.00 0.00 C ATOM 825 OE1 GLN C 26 -3.572 9.692 -2.744 1.00 0.00 O flip ATOM 826 NE2 GLN C 26 -5.126 8.235 -3.163 1.00 0.00 N flip ATOM 0 H GLN C 26 -3.819 8.820 -0.847 1.00 0.00 H new ATOM 0 HA GLN C 26 -5.034 6.276 0.039 1.00 0.00 H new ATOM 0 HB2 GLN C 26 -3.166 5.497 -1.571 1.00 0.00 H new ATOM 0 HB3 GLN C 26 -4.654 6.097 -2.277 1.00 0.00 H new ATOM 0 HG2 GLN C 26 -2.224 7.815 -1.794 1.00 0.00 H new ATOM 0 HG3 GLN C 26 -2.547 6.985 -3.303 1.00 0.00 H new ATOM 0 HE21 GLN C 26 -5.436 7.264 -3.212 1.00 0.00 H new ATOM 0 HE22 GLN C 26 -5.769 8.988 -3.406 1.00 0.00 H new ATOM 835 N TRP C 27 -2.009 7.241 0.838 1.00 0.00 N ATOM 836 CA TRP C 27 -1.011 6.996 1.938 1.00 0.00 C ATOM 837 C TRP C 27 -0.185 8.181 2.290 1.00 0.00 C ATOM 838 O TRP C 27 0.059 8.550 3.439 1.00 0.00 O ATOM 839 CB TRP C 27 -0.005 6.021 1.382 1.00 0.00 C ATOM 840 CG TRP C 27 -0.354 5.898 0.001 1.00 0.00 C ATOM 841 CD1 TRP C 27 -1.465 5.481 -0.454 1.00 0.00 C ATOM 842 CD2 TRP C 27 0.358 6.286 -1.099 1.00 0.00 C ATOM 843 NE1 TRP C 27 -1.507 5.736 -1.765 1.00 0.00 N ATOM 844 CE2 TRP C 27 -0.420 6.187 -2.198 1.00 0.00 C ATOM 845 CE3 TRP C 27 1.549 6.724 -1.229 1.00 0.00 C ATOM 846 CZ2 TRP C 27 -0.037 6.541 -3.392 1.00 0.00 C ATOM 847 CZ3 TRP C 27 1.999 7.093 -2.454 1.00 0.00 C ATOM 848 CH2 TRP C 27 1.171 7.005 -3.535 1.00 0.00 C ATOM 0 H TRP C 27 -1.664 7.835 0.084 1.00 0.00 H new ATOM 0 HA TRP C 27 -1.579 6.679 2.813 1.00 0.00 H new ATOM 0 HB2 TRP C 27 1.014 6.389 1.503 1.00 0.00 H new ATOM 0 HB3 TRP C 27 -0.059 5.060 1.893 1.00 0.00 H new ATOM 0 HD1 TRP C 27 -2.243 5.002 0.121 1.00 0.00 H new ATOM 0 HE1 TRP C 27 -2.330 5.581 -2.347 1.00 0.00 H new ATOM 0 HE3 TRP C 27 2.196 6.801 -0.368 1.00 0.00 H new ATOM 0 HZ2 TRP C 27 -0.702 6.452 -4.238 1.00 0.00 H new ATOM 0 HZ3 TRP C 27 3.009 7.455 -2.574 1.00 0.00 H new ATOM 0 HH2 TRP C 27 1.517 7.320 -4.508 1.00 0.00 H new ATOM 859 N ASN C 28 0.318 8.646 1.213 1.00 0.00 N ATOM 860 CA ASN C 28 1.269 9.704 1.121 1.00 0.00 C ATOM 861 C ASN C 28 0.868 10.392 -0.138 1.00 0.00 C ATOM 862 O ASN C 28 1.617 10.684 -1.076 1.00 0.00 O ATOM 863 CB ASN C 28 2.522 8.932 0.901 1.00 0.00 C ATOM 864 CG ASN C 28 2.763 8.925 -0.578 1.00 0.00 C ATOM 865 OD1 ASN C 28 1.666 8.821 -1.305 1.00 0.00 O flip ATOM 866 ND2 ASN C 28 3.886 9.009 -1.076 1.00 0.00 N flip ATOM 0 H ASN C 28 0.062 8.275 0.298 1.00 0.00 H new ATOM 0 HA ASN C 28 1.353 10.413 1.945 1.00 0.00 H new ATOM 0 HB2 ASN C 28 3.358 9.391 1.428 1.00 0.00 H new ATOM 0 HB3 ASN C 28 2.424 7.916 1.283 1.00 0.00 H new ATOM 0 HD21 ASN C 28 4.706 9.088 -0.475 1.00 0.00 H new ATOM 0 HD22 ASN C 28 3.996 9.000 -2.090 1.00 0.00 H new ATOM 873 N LYS C 29 -0.358 10.279 -0.200 1.00 0.00 N ATOM 874 CA LYS C 29 -1.114 10.397 -1.307 1.00 0.00 C ATOM 875 C LYS C 29 -0.844 11.414 -2.304 1.00 0.00 C ATOM 876 O LYS C 29 -0.862 12.622 -2.073 1.00 0.00 O ATOM 877 CB LYS C 29 -2.347 10.869 -0.695 1.00 0.00 C ATOM 878 CG LYS C 29 -2.923 9.823 0.150 1.00 0.00 C ATOM 879 CD LYS C 29 -2.574 9.954 1.592 1.00 0.00 C ATOM 880 CE LYS C 29 -3.454 8.961 2.337 1.00 0.00 C ATOM 881 NZ LYS C 29 -4.091 9.626 3.508 1.00 0.00 N ATOM 0 H LYS C 29 -0.918 10.077 0.629 1.00 0.00 H new ATOM 0 HA LYS C 29 -1.015 9.463 -1.860 1.00 0.00 H new ATOM 0 HB2 LYS C 29 -2.148 11.760 -0.099 1.00 0.00 H new ATOM 0 HB3 LYS C 29 -3.059 11.155 -1.469 1.00 0.00 H new ATOM 0 HG2 LYS C 29 -4.008 9.841 0.045 1.00 0.00 H new ATOM 0 HG3 LYS C 29 -2.584 8.851 -0.209 1.00 0.00 H new ATOM 0 HD2 LYS C 29 -1.518 9.738 1.758 1.00 0.00 H new ATOM 0 HD3 LYS C 29 -2.751 10.970 1.944 1.00 0.00 H new ATOM 0 HE2 LYS C 29 -4.221 8.569 1.669 1.00 0.00 H new ATOM 0 HE3 LYS C 29 -2.857 8.112 2.670 1.00 0.00 H new ATOM 0 HZ1 LYS C 29 -4.691 8.942 4.012 1.00 0.00 H new ATOM 0 HZ2 LYS C 29 -3.353 9.979 4.150 1.00 0.00 H new ATOM 0 HZ3 LYS C 29 -4.675 10.422 3.180 1.00 0.00 H new ATOM 895 N PRO C 30 -0.690 10.854 -3.492 1.00 0.00 N ATOM 896 CA PRO C 30 -0.468 11.528 -4.712 1.00 0.00 C ATOM 897 C PRO C 30 -0.074 12.902 -4.360 1.00 0.00 C ATOM 898 O PRO C 30 -0.440 13.944 -4.906 1.00 0.00 O ATOM 899 CB PRO C 30 -1.782 11.138 -5.311 1.00 0.00 C ATOM 900 CG PRO C 30 -1.804 9.630 -4.958 1.00 0.00 C ATOM 901 CD PRO C 30 -0.772 9.461 -3.858 1.00 0.00 C ATOM 0 HA PRO C 30 0.322 11.327 -5.435 1.00 0.00 H new ATOM 0 HB2 PRO C 30 -2.618 11.681 -4.870 1.00 0.00 H new ATOM 0 HB3 PRO C 30 -1.818 11.315 -6.386 1.00 0.00 H new ATOM 0 HG2 PRO C 30 -2.793 9.319 -4.621 1.00 0.00 H new ATOM 0 HG3 PRO C 30 -1.557 9.019 -5.826 1.00 0.00 H new ATOM 0 HD2 PRO C 30 -1.111 8.820 -3.044 1.00 0.00 H new ATOM 0 HD3 PRO C 30 0.174 9.052 -4.213 1.00 0.00 H new ATOM 909 N SER C 31 0.788 12.731 -3.393 1.00 0.00 N ATOM 910 CA SER C 31 1.534 13.706 -2.704 1.00 0.00 C ATOM 911 C SER C 31 2.911 13.191 -2.866 1.00 0.00 C ATOM 912 O SER C 31 3.778 13.341 -2.009 1.00 0.00 O ATOM 913 CB SER C 31 1.198 13.687 -1.232 1.00 0.00 C ATOM 914 OG SER C 31 0.194 14.650 -0.946 1.00 0.00 O ATOM 0 H SER C 31 0.994 11.795 -3.044 1.00 0.00 H new ATOM 0 HA SER C 31 1.362 14.720 -3.066 1.00 0.00 H new ATOM 0 HB2 SER C 31 0.853 12.694 -0.943 1.00 0.00 H new ATOM 0 HB3 SER C 31 2.092 13.897 -0.645 1.00 0.00 H new ATOM 0 HG SER C 31 -0.676 14.315 -1.249 1.00 0.00 H new ATOM 920 N LYS C 32 3.014 12.492 -3.977 1.00 0.00 N ATOM 921 CA LYS C 32 4.181 11.752 -4.365 1.00 0.00 C ATOM 922 C LYS C 32 5.407 12.608 -4.185 1.00 0.00 C ATOM 923 O LYS C 32 5.834 13.362 -5.059 1.00 0.00 O ATOM 924 CB LYS C 32 3.989 11.451 -5.850 1.00 0.00 C ATOM 925 CG LYS C 32 2.576 10.917 -6.027 1.00 0.00 C ATOM 926 CD LYS C 32 2.604 9.612 -6.789 1.00 0.00 C ATOM 927 CE LYS C 32 3.314 8.569 -5.933 1.00 0.00 C ATOM 928 NZ LYS C 32 4.657 8.282 -6.511 1.00 0.00 N ATOM 0 H LYS C 32 2.255 12.426 -4.655 1.00 0.00 H new ATOM 0 HA LYS C 32 4.308 10.847 -3.771 1.00 0.00 H new ATOM 0 HB2 LYS C 32 4.136 12.351 -6.446 1.00 0.00 H new ATOM 0 HB3 LYS C 32 4.721 10.719 -6.191 1.00 0.00 H new ATOM 0 HG2 LYS C 32 2.111 10.768 -5.053 1.00 0.00 H new ATOM 0 HG3 LYS C 32 1.968 11.646 -6.562 1.00 0.00 H new ATOM 0 HD2 LYS C 32 1.590 9.286 -7.020 1.00 0.00 H new ATOM 0 HD3 LYS C 32 3.122 9.739 -7.739 1.00 0.00 H new ATOM 0 HE2 LYS C 32 3.417 8.931 -4.910 1.00 0.00 H new ATOM 0 HE3 LYS C 32 2.722 7.655 -5.890 1.00 0.00 H new ATOM 0 HZ1 LYS C 32 5.280 7.901 -5.770 1.00 0.00 H new ATOM 0 HZ2 LYS C 32 4.563 7.585 -7.277 1.00 0.00 H new ATOM 0 HZ3 LYS C 32 5.067 9.160 -6.890 1.00 0.00 H new ATOM 942 N PRO C 33 5.953 12.472 -2.998 1.00 0.00 N ATOM 943 CA PRO C 33 7.167 13.196 -2.529 1.00 0.00 C ATOM 944 C PRO C 33 8.400 12.549 -3.107 1.00 0.00 C ATOM 945 O PRO C 33 9.133 13.154 -3.889 1.00 0.00 O ATOM 946 CB PRO C 33 7.149 13.022 -1.004 1.00 0.00 C ATOM 947 CG PRO C 33 5.913 12.246 -0.672 1.00 0.00 C ATOM 948 CD PRO C 33 5.456 11.566 -1.953 1.00 0.00 C ATOM 0 HA PRO C 33 7.176 14.244 -2.830 1.00 0.00 H new ATOM 0 HB2 PRO C 33 8.040 12.494 -0.665 1.00 0.00 H new ATOM 0 HB3 PRO C 33 7.143 13.991 -0.504 1.00 0.00 H new ATOM 0 HG2 PRO C 33 6.118 11.508 0.104 1.00 0.00 H new ATOM 0 HG3 PRO C 33 5.135 12.906 -0.287 1.00 0.00 H new ATOM 0 HD2 PRO C 33 5.877 10.565 -2.052 1.00 0.00 H new ATOM 0 HD3 PRO C 33 4.372 11.461 -1.991 1.00 0.00 H new ATOM 956 N LYS C 34 8.575 11.276 -2.776 1.00 0.00 N ATOM 957 CA LYS C 34 9.664 10.528 -3.340 1.00 0.00 C ATOM 958 C LYS C 34 9.093 9.969 -4.588 1.00 0.00 C ATOM 959 O LYS C 34 9.762 9.682 -5.581 1.00 0.00 O ATOM 960 CB LYS C 34 10.125 9.379 -2.450 1.00 0.00 C ATOM 961 CG LYS C 34 8.961 8.796 -1.637 1.00 0.00 C ATOM 962 CD LYS C 34 8.500 9.725 -0.505 1.00 0.00 C ATOM 963 CE LYS C 34 9.601 10.706 -0.090 1.00 0.00 C ATOM 964 NZ LYS C 34 9.114 11.543 1.043 1.00 0.00 N ATOM 0 H LYS C 34 7.981 10.757 -2.129 1.00 0.00 H new ATOM 0 HA LYS C 34 10.539 11.163 -3.480 1.00 0.00 H new ATOM 0 HB2 LYS C 34 10.569 8.596 -3.065 1.00 0.00 H new ATOM 0 HB3 LYS C 34 10.903 9.731 -1.773 1.00 0.00 H new ATOM 0 HG2 LYS C 34 8.121 8.599 -2.304 1.00 0.00 H new ATOM 0 HG3 LYS C 34 9.264 7.838 -1.214 1.00 0.00 H new ATOM 0 HD2 LYS C 34 7.620 10.282 -0.827 1.00 0.00 H new ATOM 0 HD3 LYS C 34 8.202 9.128 0.357 1.00 0.00 H new ATOM 0 HE2 LYS C 34 10.498 10.161 0.205 1.00 0.00 H new ATOM 0 HE3 LYS C 34 9.876 11.340 -0.933 1.00 0.00 H new ATOM 0 HZ1 LYS C 34 9.317 12.544 0.847 1.00 0.00 H new ATOM 0 HZ2 LYS C 34 8.088 11.413 1.155 1.00 0.00 H new ATOM 0 HZ3 LYS C 34 9.597 11.257 1.919 1.00 0.00 H new ATOM 978 N THR C 35 7.796 9.857 -4.471 1.00 0.00 N ATOM 979 CA THR C 35 6.945 9.376 -5.501 1.00 0.00 C ATOM 980 C THR C 35 7.130 7.907 -5.660 1.00 0.00 C ATOM 981 O THR C 35 6.823 7.304 -6.687 1.00 0.00 O ATOM 982 CB THR C 35 7.199 10.135 -6.775 1.00 0.00 C ATOM 983 OG1 THR C 35 8.445 9.747 -7.335 1.00 0.00 O ATOM 984 CG2 THR C 35 7.202 11.633 -6.458 1.00 0.00 C ATOM 0 H THR C 35 7.295 10.111 -3.619 1.00 0.00 H new ATOM 0 HA THR C 35 5.902 9.544 -5.234 1.00 0.00 H new ATOM 0 HB THR C 35 6.417 9.914 -7.501 1.00 0.00 H new ATOM 0 HG1 THR C 35 9.174 10.166 -6.832 1.00 0.00 H new ATOM 0 HG21 THR C 35 7.385 12.198 -7.372 1.00 0.00 H new ATOM 0 HG22 THR C 35 6.236 11.919 -6.042 1.00 0.00 H new ATOM 0 HG23 THR C 35 7.987 11.850 -5.734 1.00 0.00 H new ATOM 992 N ASN C 36 7.596 7.351 -4.579 1.00 0.00 N ATOM 993 CA ASN C 36 7.797 5.933 -4.493 1.00 0.00 C ATOM 994 C ASN C 36 8.162 5.372 -5.861 1.00 0.00 C ATOM 995 O ASN C 36 7.350 4.667 -6.430 1.00 0.00 O ATOM 996 CB ASN C 36 6.497 5.324 -3.979 1.00 0.00 C ATOM 997 CG ASN C 36 5.750 6.353 -3.137 1.00 0.00 C ATOM 998 OD1 ASN C 36 5.205 7.385 -3.720 1.00 0.00 O flip ATOM 999 ND2 ASN C 36 5.660 6.215 -1.919 1.00 0.00 N flip ATOM 1000 OXT ASN C 36 9.252 5.665 -6.324 1.00 0.00 O ATOM 0 H ASN C 36 7.847 7.866 -3.735 1.00 0.00 H new ATOM 0 HA ASN C 36 8.617 5.693 -3.816 1.00 0.00 H new ATOM 0 HB2 ASN C 36 5.877 5.005 -4.816 1.00 0.00 H new ATOM 0 HB3 ASN C 36 6.710 4.436 -3.383 1.00 0.00 H new ATOM 0 HD21 ASN C 36 6.087 5.408 -1.464 1.00 0.00 H new ATOM 0 HD22 ASN C 36 5.159 6.908 -1.363 1.00 0.00 H new ATOM 1008 N GLY D 37 -7.343 -10.458 1.204 1.00 0.00 N ATOM 1009 CA GLY D 37 -5.966 -10.211 0.690 1.00 0.00 C ATOM 1010 C GLY D 37 -5.789 -8.758 0.340 1.00 0.00 C ATOM 1011 O GLY D 37 -6.738 -8.040 0.026 1.00 0.00 O ATOM 0 HA2 GLY D 37 -5.233 -10.502 1.442 1.00 0.00 H new ATOM 0 HA3 GLY D 37 -5.783 -10.828 -0.190 1.00 0.00 H new ATOM 1017 N GLN D 38 -4.543 -8.338 0.446 1.00 0.00 N ATOM 1018 CA GLN D 38 -4.171 -7.018 0.209 1.00 0.00 C ATOM 1019 C GLN D 38 -3.206 -6.828 -1.003 1.00 0.00 C ATOM 1020 O GLN D 38 -3.584 -6.148 -1.936 1.00 0.00 O ATOM 1021 CB GLN D 38 -3.723 -6.514 1.569 1.00 0.00 C ATOM 1022 CG GLN D 38 -2.958 -7.540 2.284 1.00 0.00 C ATOM 1023 CD GLN D 38 -3.912 -8.612 2.702 1.00 0.00 C ATOM 1024 OE1 GLN D 38 -3.534 -9.814 2.591 1.00 0.00 O flip ATOM 1025 NE2 GLN D 38 -5.036 -8.337 3.125 1.00 0.00 N flip ATOM 0 H GLN D 38 -3.766 -8.945 0.708 1.00 0.00 H new ATOM 0 HA GLN D 38 -4.986 -6.394 -0.157 1.00 0.00 H new ATOM 0 HB2 GLN D 38 -3.112 -5.620 1.446 1.00 0.00 H new ATOM 0 HB3 GLN D 38 -4.593 -6.227 2.159 1.00 0.00 H new ATOM 0 HG2 GLN D 38 -2.178 -7.951 1.643 1.00 0.00 H new ATOM 0 HG3 GLN D 38 -2.462 -7.110 3.154 1.00 0.00 H new ATOM 0 HE21 GLN D 38 -5.325 -7.362 3.208 1.00 0.00 H new ATOM 0 HE22 GLN D 38 -5.677 -9.084 3.392 1.00 0.00 H new ATOM 1034 N TRP D 39 -1.965 -7.352 -0.984 1.00 0.00 N ATOM 1035 CA TRP D 39 -0.972 -7.105 -2.090 1.00 0.00 C ATOM 1036 C TRP D 39 -0.160 -8.296 -2.459 1.00 0.00 C ATOM 1037 O TRP D 39 0.065 -8.663 -3.611 1.00 0.00 O ATOM 1038 CB TRP D 39 0.049 -6.149 -1.532 1.00 0.00 C ATOM 1039 CG TRP D 39 -0.295 -6.032 -0.151 1.00 0.00 C ATOM 1040 CD1 TRP D 39 -1.404 -5.611 0.308 1.00 0.00 C ATOM 1041 CD2 TRP D 39 0.420 -6.430 0.941 1.00 0.00 C ATOM 1042 NE1 TRP D 39 -1.443 -5.873 1.616 1.00 0.00 N ATOM 1043 CE2 TRP D 39 -0.354 -6.331 2.046 1.00 0.00 C ATOM 1044 CE3 TRP D 39 1.608 -6.875 1.061 1.00 0.00 C ATOM 1045 CZ2 TRP D 39 0.038 -6.693 3.237 1.00 0.00 C ATOM 1046 CZ3 TRP D 39 2.067 -7.252 2.279 1.00 0.00 C ATOM 1047 CH2 TRP D 39 1.249 -7.166 3.366 1.00 0.00 C ATOM 0 H TRP D 39 -1.613 -7.944 -0.232 1.00 0.00 H new ATOM 0 HA TRP D 39 -1.543 -6.772 -2.956 1.00 0.00 H new ATOM 0 HB2 TRP D 39 1.062 -6.531 -1.659 1.00 0.00 H new ATOM 0 HB3 TRP D 39 0.007 -5.183 -2.036 1.00 0.00 H new ATOM 0 HD1 TRP D 39 -2.181 -5.125 -0.263 1.00 0.00 H new ATOM 0 HE1 TRP D 39 -2.264 -5.719 2.201 1.00 0.00 H new ATOM 0 HE3 TRP D 39 2.248 -6.952 0.194 1.00 0.00 H new ATOM 0 HZ2 TRP D 39 -0.619 -6.604 4.090 1.00 0.00 H new ATOM 0 HZ3 TRP D 39 3.077 -7.619 2.388 1.00 0.00 H new ATOM 0 HH2 TRP D 39 1.602 -7.489 4.334 1.00 0.00 H new ATOM 1058 N ASN D 40 0.350 -8.772 -1.386 1.00 0.00 N ATOM 1059 CA ASN D 40 1.291 -9.841 -1.306 1.00 0.00 C ATOM 1060 C ASN D 40 0.880 -10.544 -0.057 1.00 0.00 C ATOM 1061 O ASN D 40 1.627 -10.863 0.874 1.00 0.00 O ATOM 1062 CB ASN D 40 2.550 -9.090 -1.069 1.00 0.00 C ATOM 1063 CG ASN D 40 2.779 -9.106 0.412 1.00 0.00 C ATOM 1064 OD1 ASN D 40 1.688 -8.983 1.133 1.00 0.00 O flip ATOM 1065 ND2 ASN D 40 3.888 -9.242 0.913 1.00 0.00 N flip ATOM 0 H ASN D 40 0.107 -8.401 -0.467 1.00 0.00 H new ATOM 0 HA ASN D 40 1.369 -10.537 -2.142 1.00 0.00 H new ATOM 0 HB2 ASN D 40 3.384 -9.554 -1.596 1.00 0.00 H new ATOM 0 HB3 ASN D 40 2.468 -8.068 -1.438 1.00 0.00 H new ATOM 0 HD21 ASN D 40 4.710 -9.334 0.316 1.00 0.00 H new ATOM 0 HD22 ASN D 40 3.990 -9.263 1.928 1.00 0.00 H new ATOM 1072 N LYS D 41 -0.343 -10.416 0.008 1.00 0.00 N ATOM 1073 CA LYS D 41 -1.098 -10.543 1.114 1.00 0.00 C ATOM 1074 C LYS D 41 -0.841 -11.579 2.093 1.00 0.00 C ATOM 1075 O LYS D 41 -0.870 -12.783 1.844 1.00 0.00 O ATOM 1076 CB LYS D 41 -2.337 -10.988 0.502 1.00 0.00 C ATOM 1077 CG LYS D 41 -2.892 -9.930 -0.340 1.00 0.00 C ATOM 1078 CD LYS D 41 -2.542 -10.061 -1.780 1.00 0.00 C ATOM 1079 CE LYS D 41 -3.407 -9.052 -2.522 1.00 0.00 C ATOM 1080 NZ LYS D 41 -4.037 -9.700 -3.709 1.00 0.00 N ATOM 0 H LYS D 41 -0.901 -10.193 -0.816 1.00 0.00 H new ATOM 0 HA LYS D 41 -0.984 -9.619 1.680 1.00 0.00 H new ATOM 0 HB2 LYS D 41 -2.156 -11.881 -0.096 1.00 0.00 H new ATOM 0 HB3 LYS D 41 -3.055 -11.262 1.275 1.00 0.00 H new ATOM 0 HG2 LYS D 41 -3.977 -9.930 -0.238 1.00 0.00 H new ATOM 0 HG3 LYS D 41 -2.537 -8.966 0.024 1.00 0.00 H new ATOM 0 HD2 LYS D 41 -1.483 -9.860 -1.943 1.00 0.00 H new ATOM 0 HD3 LYS D 41 -2.733 -11.073 -2.136 1.00 0.00 H new ATOM 0 HE2 LYS D 41 -4.178 -8.662 -1.857 1.00 0.00 H new ATOM 0 HE3 LYS D 41 -2.801 -8.203 -2.839 1.00 0.00 H new ATOM 0 HZ1 LYS D 41 -4.626 -9.006 -4.211 1.00 0.00 H new ATOM 0 HZ2 LYS D 41 -3.295 -10.051 -4.348 1.00 0.00 H new ATOM 0 HZ3 LYS D 41 -4.630 -10.496 -3.397 1.00 0.00 H new ATOM 1094 N PRO D 42 -0.686 -11.041 3.287 1.00 0.00 N ATOM 1095 CA PRO D 42 -0.476 -11.736 4.492 1.00 0.00 C ATOM 1096 C PRO D 42 -0.089 -13.109 4.131 1.00 0.00 C ATOM 1097 O PRO D 42 -0.457 -14.153 4.670 1.00 0.00 O ATOM 1098 CB PRO D 42 -1.782 -11.341 5.101 1.00 0.00 C ATOM 1099 CG PRO D 42 -1.773 -9.824 4.786 1.00 0.00 C ATOM 1100 CD PRO D 42 -0.754 -9.652 3.675 1.00 0.00 C ATOM 0 HA PRO D 42 0.318 -11.554 5.217 1.00 0.00 H new ATOM 0 HB2 PRO D 42 -2.628 -11.857 4.646 1.00 0.00 H new ATOM 0 HB3 PRO D 42 -1.822 -11.545 6.171 1.00 0.00 H new ATOM 0 HG2 PRO D 42 -2.759 -9.482 4.472 1.00 0.00 H new ATOM 0 HG3 PRO D 42 -1.498 -9.241 5.665 1.00 0.00 H new ATOM 0 HD2 PRO D 42 -1.098 -8.998 2.874 1.00 0.00 H new ATOM 0 HD3 PRO D 42 0.200 -9.255 4.023 1.00 0.00 H new ATOM 1108 N SER D 43 0.784 -12.934 3.173 1.00 0.00 N ATOM 1109 CA SER D 43 1.540 -13.905 2.487 1.00 0.00 C ATOM 1110 C SER D 43 2.920 -13.403 2.709 1.00 0.00 C ATOM 1111 O SER D 43 3.813 -13.520 1.875 1.00 0.00 O ATOM 1112 CB SER D 43 1.241 -13.855 1.007 1.00 0.00 C ATOM 1113 OG SER D 43 0.297 -14.861 0.665 1.00 0.00 O ATOM 0 H SER D 43 0.992 -11.996 2.830 1.00 0.00 H new ATOM 0 HA SER D 43 1.352 -14.927 2.818 1.00 0.00 H new ATOM 0 HB2 SER D 43 0.850 -12.873 0.740 1.00 0.00 H new ATOM 0 HB3 SER D 43 2.159 -13.998 0.438 1.00 0.00 H new ATOM 0 HG SER D 43 -0.603 -14.562 0.911 1.00 0.00 H new ATOM 1119 N LYS D 44 2.983 -12.734 3.845 1.00 0.00 N ATOM 1120 CA LYS D 44 4.131 -11.996 4.298 1.00 0.00 C ATOM 1121 C LYS D 44 5.392 -12.807 4.158 1.00 0.00 C ATOM 1122 O LYS D 44 5.785 -13.593 5.019 1.00 0.00 O ATOM 1123 CB LYS D 44 3.912 -11.730 5.784 1.00 0.00 C ATOM 1124 CG LYS D 44 2.485 -11.252 5.955 1.00 0.00 C ATOM 1125 CD LYS D 44 2.412 -10.138 6.975 1.00 0.00 C ATOM 1126 CE LYS D 44 2.626 -8.814 6.259 1.00 0.00 C ATOM 1127 NZ LYS D 44 3.444 -7.907 7.113 1.00 0.00 N ATOM 0 H LYS D 44 2.201 -12.693 4.498 1.00 0.00 H new ATOM 0 HA LYS D 44 4.240 -11.085 3.710 1.00 0.00 H new ATOM 0 HB2 LYS D 44 4.085 -12.636 6.365 1.00 0.00 H new ATOM 0 HB3 LYS D 44 4.614 -10.979 6.147 1.00 0.00 H new ATOM 0 HG2 LYS D 44 2.097 -10.902 4.999 1.00 0.00 H new ATOM 0 HG3 LYS D 44 1.854 -12.083 6.271 1.00 0.00 H new ATOM 0 HD2 LYS D 44 1.444 -10.146 7.476 1.00 0.00 H new ATOM 0 HD3 LYS D 44 3.170 -10.279 7.745 1.00 0.00 H new ATOM 0 HE2 LYS D 44 3.127 -8.982 5.306 1.00 0.00 H new ATOM 0 HE3 LYS D 44 1.665 -8.351 6.036 1.00 0.00 H new ATOM 0 HZ1 LYS D 44 3.938 -7.217 6.512 1.00 0.00 H new ATOM 0 HZ2 LYS D 44 2.824 -7.404 7.779 1.00 0.00 H new ATOM 0 HZ3 LYS D 44 4.142 -8.466 7.644 1.00 0.00 H new ATOM 1141 N PRO D 45 6.028 -12.558 3.049 1.00 0.00 N ATOM 1142 CA PRO D 45 7.312 -13.176 2.651 1.00 0.00 C ATOM 1143 C PRO D 45 8.439 -12.390 3.255 1.00 0.00 C ATOM 1144 O PRO D 45 9.328 -12.914 3.926 1.00 0.00 O ATOM 1145 CB PRO D 45 7.354 -13.007 1.134 1.00 0.00 C ATOM 1146 CG PRO D 45 6.286 -12.018 0.766 1.00 0.00 C ATOM 1147 CD PRO D 45 5.559 -11.605 2.035 1.00 0.00 C ATOM 0 HA PRO D 45 7.400 -14.215 2.969 1.00 0.00 H new ATOM 0 HB2 PRO D 45 8.334 -12.652 0.814 1.00 0.00 H new ATOM 0 HB3 PRO D 45 7.182 -13.961 0.636 1.00 0.00 H new ATOM 0 HG2 PRO D 45 6.726 -11.147 0.280 1.00 0.00 H new ATOM 0 HG3 PRO D 45 5.588 -12.460 0.055 1.00 0.00 H new ATOM 0 HD2 PRO D 45 5.797 -10.579 2.314 1.00 0.00 H new ATOM 0 HD3 PRO D 45 4.478 -11.658 1.909 1.00 0.00 H new ATOM 1155 N LYS D 46 8.337 -11.097 3.028 1.00 0.00 N ATOM 1156 CA LYS D 46 9.274 -10.153 3.552 1.00 0.00 C ATOM 1157 C LYS D 46 8.636 -9.593 4.783 1.00 0.00 C ATOM 1158 O LYS D 46 9.285 -9.209 5.754 1.00 0.00 O ATOM 1159 CB LYS D 46 9.560 -9.025 2.552 1.00 0.00 C ATOM 1160 CG LYS D 46 8.399 -8.830 1.545 1.00 0.00 C ATOM 1161 CD LYS D 46 7.612 -7.550 1.852 1.00 0.00 C ATOM 1162 CE LYS D 46 6.113 -7.855 1.890 1.00 0.00 C ATOM 1163 NZ LYS D 46 5.706 -8.209 3.279 1.00 0.00 N ATOM 0 H LYS D 46 7.593 -10.679 2.470 1.00 0.00 H new ATOM 0 HA LYS D 46 10.230 -10.633 3.760 1.00 0.00 H new ATOM 0 HB2 LYS D 46 9.729 -8.095 3.094 1.00 0.00 H new ATOM 0 HB3 LYS D 46 10.478 -9.248 2.008 1.00 0.00 H new ATOM 0 HG2 LYS D 46 8.797 -8.782 0.531 1.00 0.00 H new ATOM 0 HG3 LYS D 46 7.731 -9.690 1.585 1.00 0.00 H new ATOM 0 HD2 LYS D 46 7.932 -7.137 2.809 1.00 0.00 H new ATOM 0 HD3 LYS D 46 7.819 -6.795 1.094 1.00 0.00 H new ATOM 0 HE2 LYS D 46 5.547 -6.990 1.545 1.00 0.00 H new ATOM 0 HE3 LYS D 46 5.882 -8.677 1.213 1.00 0.00 H new ATOM 0 HZ1 LYS D 46 5.118 -9.067 3.261 1.00 0.00 H new ATOM 0 HZ2 LYS D 46 6.554 -8.383 3.856 1.00 0.00 H new ATOM 0 HZ3 LYS D 46 5.162 -7.425 3.692 1.00 0.00 H new ATOM 1177 N THR D 47 7.323 -9.579 4.698 1.00 0.00 N ATOM 1178 CA THR D 47 6.496 -9.099 5.765 1.00 0.00 C ATOM 1179 C THR D 47 6.753 -7.648 5.923 1.00 0.00 C ATOM 1180 O THR D 47 6.302 -6.988 6.859 1.00 0.00 O ATOM 1181 CB THR D 47 6.802 -9.874 7.024 1.00 0.00 C ATOM 1182 OG1 THR D 47 8.018 -9.406 7.594 1.00 0.00 O ATOM 1183 CG2 THR D 47 6.925 -11.360 6.667 1.00 0.00 C ATOM 0 H THR D 47 6.805 -9.903 3.881 1.00 0.00 H new ATOM 0 HA THR D 47 5.438 -9.244 5.548 1.00 0.00 H new ATOM 0 HB THR D 47 6.002 -9.736 7.751 1.00 0.00 H new ATOM 0 HG1 THR D 47 8.588 -9.034 6.889 1.00 0.00 H new ATOM 0 HG21 THR D 47 7.146 -11.933 7.567 1.00 0.00 H new ATOM 0 HG22 THR D 47 5.987 -11.709 6.236 1.00 0.00 H new ATOM 0 HG23 THR D 47 7.729 -11.495 5.944 1.00 0.00 H new ATOM 1191 N ASN D 48 7.454 -7.167 4.937 1.00 0.00 N ATOM 1192 CA ASN D 48 7.769 -5.771 4.867 1.00 0.00 C ATOM 1193 C ASN D 48 8.175 -5.265 6.247 1.00 0.00 C ATOM 1194 O ASN D 48 7.563 -4.333 6.724 1.00 0.00 O ATOM 1195 CB ASN D 48 6.516 -5.060 4.351 1.00 0.00 C ATOM 1196 CG ASN D 48 5.307 -5.498 5.180 1.00 0.00 C ATOM 1197 OD1 ASN D 48 4.539 -6.456 4.736 1.00 0.00 O flip ATOM 1198 ND2 ASN D 48 5.058 -4.968 6.262 1.00 0.00 N flip ATOM 1199 OXT ASN D 48 9.090 -5.837 6.814 1.00 0.00 O ATOM 0 H ASN D 48 7.820 -7.726 4.166 1.00 0.00 H new ATOM 0 HA ASN D 48 8.607 -5.578 4.198 1.00 0.00 H new ATOM 0 HB2 ASN D 48 6.644 -3.980 4.417 1.00 0.00 H new ATOM 0 HB3 ASN D 48 6.356 -5.298 3.300 1.00 0.00 H new ATOM 0 HD21 ASN D 48 5.655 -4.219 6.613 1.00 0.00 H new ATOM 0 HD22 ASN D 48 4.254 -5.277 6.808 1.00 0.00 H new