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 Set 1.1: D 40 ASN : amide:sc= 0.838 K(o=1.9,f=-4) USER MOD Set 1.2: D 46 LYS NZ :NH3+ -172:sc= 1.11 (180deg=-0.011) USER MOD Single : C 26 GLN :FLIP amide:sc= 0.0928 F(o=-0.8,f=0.093) USER MOD Single : C 28 ASN : amide:sc= 0.388 K(o=0.39,f=-0.17) USER MOD Single : C 29 LYS NZ :NH3+ -116:sc= 0.83 (180deg=0.135) USER MOD Single : C 31 SER OG : rot 62:sc= 0.395 USER MOD Single : C 32 LYS NZ :NH3+ -148:sc= 0.91 (180deg=0.113) 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 X(o=0,f=-0.16) USER MOD Single : D 38 GLN : amide:sc= -0.23 K(o=-0.23,f=-5.2!) USER MOD Single : D 41 LYS NZ :NH3+ 171:sc= 1.02 (180deg=0.966) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 818 N GLN C 26 -5.518 9.056 2.018 1.00 0.00 N ATOM 819 CA GLN C 26 -4.391 8.202 1.650 1.00 0.00 C ATOM 820 C GLN C 26 -3.063 8.712 2.250 1.00 0.00 C ATOM 821 O GLN C 26 -3.059 9.511 3.190 1.00 0.00 O ATOM 822 CB GLN C 26 -4.386 8.080 0.104 1.00 0.00 C ATOM 823 CG GLN C 26 -3.924 9.275 -0.763 1.00 0.00 C ATOM 824 CD GLN C 26 -4.905 10.436 -0.949 1.00 0.00 C ATOM 825 OE1 GLN C 26 -4.908 11.078 -2.096 1.00 0.00 O flip ATOM 826 NE2 GLN C 26 -5.659 10.830 -0.069 1.00 0.00 N flip ATOM 0 HA GLN C 26 -4.501 7.204 2.075 1.00 0.00 H new ATOM 0 HB2 GLN C 26 -3.754 7.230 -0.152 1.00 0.00 H new ATOM 0 HB3 GLN C 26 -5.400 7.828 -0.205 1.00 0.00 H new ATOM 0 HG2 GLN C 26 -3.010 9.675 -0.325 1.00 0.00 H new ATOM 0 HG3 GLN C 26 -3.664 8.893 -1.750 1.00 0.00 H new ATOM 0 HE21 GLN C 26 -5.682 10.355 0.833 1.00 0.00 H new ATOM 0 HE22 GLN C 26 -6.264 11.633 -0.238 1.00 0.00 H new ATOM 835 N TRP C 27 -1.937 8.273 1.680 1.00 0.00 N ATOM 836 CA TRP C 27 -0.598 8.875 1.784 1.00 0.00 C ATOM 837 C TRP C 27 -0.561 10.380 1.422 1.00 0.00 C ATOM 838 O TRP C 27 -1.596 11.035 1.311 1.00 0.00 O ATOM 839 CB TRP C 27 0.324 8.053 0.867 1.00 0.00 C ATOM 840 CG TRP C 27 -0.038 8.019 -0.590 1.00 0.00 C ATOM 841 CD1 TRP C 27 -0.990 7.247 -1.161 1.00 0.00 C ATOM 842 CD2 TRP C 27 0.605 8.709 -1.699 1.00 0.00 C ATOM 843 NE1 TRP C 27 -1.022 7.464 -2.522 1.00 0.00 N ATOM 844 CE2 TRP C 27 0.013 8.274 -2.922 1.00 0.00 C ATOM 845 CE3 TRP C 27 1.670 9.622 -1.790 1.00 0.00 C ATOM 846 CZ2 TRP C 27 0.507 8.658 -4.176 1.00 0.00 C ATOM 847 CZ3 TRP C 27 2.136 10.060 -3.038 1.00 0.00 C ATOM 848 CH2 TRP C 27 1.594 9.546 -4.228 1.00 0.00 C ATOM 0 H TRP C 27 -1.932 7.436 1.097 1.00 0.00 H new ATOM 0 HA TRP C 27 -0.268 8.842 2.822 1.00 0.00 H new ATOM 0 HB2 TRP C 27 1.336 8.448 0.958 1.00 0.00 H new ATOM 0 HB3 TRP C 27 0.347 7.028 1.237 1.00 0.00 H new ATOM 0 HD1 TRP C 27 -1.632 6.561 -0.629 1.00 0.00 H new ATOM 0 HE1 TRP C 27 -1.724 7.074 -3.151 1.00 0.00 H new ATOM 0 HE3 TRP C 27 2.135 9.991 -0.888 1.00 0.00 H new ATOM 0 HZ2 TRP C 27 0.061 8.279 -5.084 1.00 0.00 H new ATOM 0 HZ3 TRP C 27 2.920 10.801 -3.085 1.00 0.00 H new ATOM 0 HH2 TRP C 27 2.013 9.833 -5.181 1.00 0.00 H new ATOM 859 N ASN C 28 0.630 10.962 1.250 1.00 0.00 N ATOM 860 CA ASN C 28 0.876 12.406 1.074 1.00 0.00 C ATOM 861 C ASN C 28 0.415 13.043 -0.274 1.00 0.00 C ATOM 862 O ASN C 28 1.157 13.829 -0.868 1.00 0.00 O ATOM 863 CB ASN C 28 2.347 12.701 1.452 1.00 0.00 C ATOM 864 CG ASN C 28 3.364 11.949 0.612 1.00 0.00 C ATOM 865 OD1 ASN C 28 4.013 11.018 1.063 1.00 0.00 O ATOM 866 ND2 ASN C 28 3.500 12.287 -0.647 1.00 0.00 N ATOM 0 H ASN C 28 1.492 10.418 1.228 1.00 0.00 H new ATOM 0 HA ASN C 28 0.207 12.926 1.759 1.00 0.00 H new ATOM 0 HB2 ASN C 28 2.529 13.771 1.353 1.00 0.00 H new ATOM 0 HB3 ASN C 28 2.499 12.448 2.501 1.00 0.00 H new ATOM 0 HD21 ASN C 28 4.146 11.773 -1.246 1.00 0.00 H new ATOM 0 HD22 ASN C 28 2.960 13.064 -1.028 1.00 0.00 H new ATOM 873 N LYS C 29 -0.804 12.736 -0.748 1.00 0.00 N ATOM 874 CA LYS C 29 -1.597 13.488 -1.753 1.00 0.00 C ATOM 875 C LYS C 29 -0.767 13.990 -2.961 1.00 0.00 C ATOM 876 O LYS C 29 -0.611 15.202 -3.135 1.00 0.00 O ATOM 877 CB LYS C 29 -2.411 14.614 -1.065 1.00 0.00 C ATOM 878 CG LYS C 29 -3.521 14.105 -0.126 1.00 0.00 C ATOM 879 CD LYS C 29 -3.070 13.893 1.327 1.00 0.00 C ATOM 880 CE LYS C 29 -4.039 12.952 2.051 1.00 0.00 C ATOM 881 NZ LYS C 29 -3.441 12.422 3.304 1.00 0.00 N ATOM 0 H LYS C 29 -1.299 11.905 -0.424 1.00 0.00 H new ATOM 0 HA LYS C 29 -2.302 12.784 -2.194 1.00 0.00 H new ATOM 0 HB2 LYS C 29 -1.729 15.244 -0.495 1.00 0.00 H new ATOM 0 HB3 LYS C 29 -2.860 15.244 -1.833 1.00 0.00 H new ATOM 0 HG2 LYS C 29 -4.346 14.817 -0.138 1.00 0.00 H new ATOM 0 HG3 LYS C 29 -3.907 13.163 -0.516 1.00 0.00 H new ATOM 0 HD2 LYS C 29 -2.064 13.475 1.346 1.00 0.00 H new ATOM 0 HD3 LYS C 29 -3.027 14.851 1.845 1.00 0.00 H new ATOM 0 HE2 LYS C 29 -4.962 13.484 2.282 1.00 0.00 H new ATOM 0 HE3 LYS C 29 -4.305 12.124 1.394 1.00 0.00 H new ATOM 0 HZ1 LYS C 29 -3.330 11.391 3.227 1.00 0.00 H new ATOM 0 HZ2 LYS C 29 -2.510 12.860 3.457 1.00 0.00 H new ATOM 0 HZ3 LYS C 29 -4.064 12.644 4.107 1.00 0.00 H new ATOM 895 N PRO C 30 -0.176 13.059 -3.742 1.00 0.00 N ATOM 896 CA PRO C 30 0.899 13.255 -4.726 1.00 0.00 C ATOM 897 C PRO C 30 1.867 14.451 -4.596 1.00 0.00 C ATOM 898 O PRO C 30 2.377 14.957 -5.598 1.00 0.00 O ATOM 899 CB PRO C 30 0.212 13.091 -6.077 1.00 0.00 C ATOM 900 CG PRO C 30 -0.710 11.903 -5.786 1.00 0.00 C ATOM 901 CD PRO C 30 -0.989 11.968 -4.275 1.00 0.00 C ATOM 0 HA PRO C 30 1.673 12.510 -4.541 1.00 0.00 H new ATOM 0 HB2 PRO C 30 -0.342 13.983 -6.370 1.00 0.00 H new ATOM 0 HB3 PRO C 30 0.920 12.878 -6.878 1.00 0.00 H new ATOM 0 HG2 PRO C 30 -1.634 11.972 -6.360 1.00 0.00 H new ATOM 0 HG3 PRO C 30 -0.235 10.960 -6.058 1.00 0.00 H new ATOM 0 HD2 PRO C 30 -2.047 12.146 -4.085 1.00 0.00 H new ATOM 0 HD3 PRO C 30 -0.733 11.024 -3.794 1.00 0.00 H new ATOM 909 N SER C 31 2.188 14.865 -3.367 1.00 0.00 N ATOM 910 CA SER C 31 3.127 15.946 -3.022 1.00 0.00 C ATOM 911 C SER C 31 4.472 15.358 -2.567 1.00 0.00 C ATOM 912 O SER C 31 4.948 15.618 -1.461 1.00 0.00 O ATOM 913 CB SER C 31 2.497 16.875 -1.972 1.00 0.00 C ATOM 914 OG SER C 31 1.304 17.463 -2.472 1.00 0.00 O ATOM 0 H SER C 31 1.779 14.434 -2.538 1.00 0.00 H new ATOM 0 HA SER C 31 3.331 16.553 -3.904 1.00 0.00 H new ATOM 0 HB2 SER C 31 2.278 16.311 -1.065 1.00 0.00 H new ATOM 0 HB3 SER C 31 3.206 17.656 -1.698 1.00 0.00 H new ATOM 0 HG SER C 31 0.650 16.760 -2.668 1.00 0.00 H new ATOM 920 N LYS C 32 5.034 14.479 -3.409 1.00 0.00 N ATOM 921 CA LYS C 32 6.128 13.530 -3.115 1.00 0.00 C ATOM 922 C LYS C 32 7.384 14.236 -2.550 1.00 0.00 C ATOM 923 O LYS C 32 8.075 14.910 -3.319 1.00 0.00 O ATOM 924 CB LYS C 32 6.468 12.751 -4.406 1.00 0.00 C ATOM 925 CG LYS C 32 5.267 12.005 -5.023 1.00 0.00 C ATOM 926 CD LYS C 32 5.619 11.338 -6.362 1.00 0.00 C ATOM 927 CE LYS C 32 6.344 10.001 -6.172 1.00 0.00 C ATOM 928 NZ LYS C 32 6.836 9.467 -7.466 1.00 0.00 N ATOM 0 H LYS C 32 4.720 14.404 -4.376 1.00 0.00 H new ATOM 0 HA LYS C 32 5.791 12.842 -2.340 1.00 0.00 H new ATOM 0 HB2 LYS C 32 6.868 13.447 -5.143 1.00 0.00 H new ATOM 0 HB3 LYS C 32 7.256 12.031 -4.187 1.00 0.00 H new ATOM 0 HG2 LYS C 32 4.915 11.247 -4.324 1.00 0.00 H new ATOM 0 HG3 LYS C 32 4.446 12.706 -5.174 1.00 0.00 H new ATOM 0 HD2 LYS C 32 4.707 11.176 -6.936 1.00 0.00 H new ATOM 0 HD3 LYS C 32 6.248 12.010 -6.946 1.00 0.00 H new ATOM 0 HE2 LYS C 32 7.182 10.133 -5.488 1.00 0.00 H new ATOM 0 HE3 LYS C 32 5.668 9.280 -5.712 1.00 0.00 H new ATOM 0 HZ1 LYS C 32 6.817 8.427 -7.442 1.00 0.00 H new ATOM 0 HZ2 LYS C 32 6.226 9.807 -8.236 1.00 0.00 H new ATOM 0 HZ3 LYS C 32 7.811 9.792 -7.627 1.00 0.00 H new ATOM 942 N PRO C 33 7.745 14.062 -1.258 1.00 0.00 N ATOM 943 CA PRO C 33 8.837 14.824 -0.628 1.00 0.00 C ATOM 944 C PRO C 33 10.242 14.546 -1.190 1.00 0.00 C ATOM 945 O PRO C 33 11.117 15.411 -1.112 1.00 0.00 O ATOM 946 CB PRO C 33 8.770 14.486 0.867 1.00 0.00 C ATOM 947 CG PRO C 33 7.311 14.097 1.080 1.00 0.00 C ATOM 948 CD PRO C 33 6.973 13.380 -0.223 1.00 0.00 C ATOM 0 HA PRO C 33 8.689 15.883 -0.837 1.00 0.00 H new ATOM 0 HB2 PRO C 33 9.445 13.669 1.124 1.00 0.00 H new ATOM 0 HB3 PRO C 33 9.052 15.339 1.484 1.00 0.00 H new ATOM 0 HG2 PRO C 33 7.186 13.447 1.946 1.00 0.00 H new ATOM 0 HG3 PRO C 33 6.677 14.969 1.241 1.00 0.00 H new ATOM 0 HD2 PRO C 33 7.237 12.324 -0.169 1.00 0.00 H new ATOM 0 HD3 PRO C 33 5.905 13.431 -0.433 1.00 0.00 H new ATOM 956 N LYS C 34 10.457 13.350 -1.764 1.00 0.00 N ATOM 957 CA LYS C 34 11.721 12.906 -2.389 1.00 0.00 C ATOM 958 C LYS C 34 11.585 12.430 -3.848 1.00 0.00 C ATOM 959 O LYS C 34 12.504 11.803 -4.371 1.00 0.00 O ATOM 960 CB LYS C 34 12.451 11.894 -1.476 1.00 0.00 C ATOM 961 CG LYS C 34 11.806 10.498 -1.324 1.00 0.00 C ATOM 962 CD LYS C 34 10.604 10.383 -0.371 1.00 0.00 C ATOM 963 CE LYS C 34 10.962 10.818 1.058 1.00 0.00 C ATOM 964 NZ LYS C 34 9.872 10.518 2.022 1.00 0.00 N ATOM 0 H LYS C 34 9.729 12.637 -1.809 1.00 0.00 H new ATOM 0 HA LYS C 34 12.350 13.792 -2.478 1.00 0.00 H new ATOM 0 HB2 LYS C 34 13.463 11.760 -1.859 1.00 0.00 H new ATOM 0 HB3 LYS C 34 12.541 12.336 -0.484 1.00 0.00 H new ATOM 0 HG2 LYS C 34 11.489 10.162 -2.311 1.00 0.00 H new ATOM 0 HG3 LYS C 34 12.575 9.805 -0.984 1.00 0.00 H new ATOM 0 HD2 LYS C 34 9.785 10.999 -0.743 1.00 0.00 H new ATOM 0 HD3 LYS C 34 10.248 9.353 -0.358 1.00 0.00 H new ATOM 0 HE2 LYS C 34 11.874 10.311 1.373 1.00 0.00 H new ATOM 0 HE3 LYS C 34 11.172 11.888 1.069 1.00 0.00 H new ATOM 0 HZ1 LYS C 34 10.155 10.828 2.974 1.00 0.00 H new ATOM 0 HZ2 LYS C 34 9.008 11.022 1.737 1.00 0.00 H new ATOM 0 HZ3 LYS C 34 9.689 9.494 2.031 1.00 0.00 H new ATOM 978 N THR C 35 10.431 12.697 -4.475 1.00 0.00 N ATOM 979 CA THR C 35 10.014 12.385 -5.870 1.00 0.00 C ATOM 980 C THR C 35 10.108 10.931 -6.378 1.00 0.00 C ATOM 981 O THR C 35 9.474 10.625 -7.391 1.00 0.00 O ATOM 982 CB THR C 35 10.608 13.374 -6.897 1.00 0.00 C ATOM 983 OG1 THR C 35 12.018 13.460 -6.837 1.00 0.00 O ATOM 984 CG2 THR C 35 10.074 14.792 -6.674 1.00 0.00 C ATOM 0 H THR C 35 9.685 13.185 -3.978 1.00 0.00 H new ATOM 0 HA THR C 35 8.936 12.522 -5.785 1.00 0.00 H new ATOM 0 HB THR C 35 10.308 12.980 -7.868 1.00 0.00 H new ATOM 0 HG1 THR C 35 12.336 14.098 -7.509 1.00 0.00 H new ATOM 0 HG21 THR C 35 10.510 15.465 -7.412 1.00 0.00 H new ATOM 0 HG22 THR C 35 8.989 14.793 -6.778 1.00 0.00 H new ATOM 0 HG23 THR C 35 10.342 15.129 -5.673 1.00 0.00 H new ATOM 992 N ASN C 36 10.794 10.024 -5.670 1.00 0.00 N ATOM 993 CA ASN C 36 11.132 8.641 -6.062 1.00 0.00 C ATOM 994 C ASN C 36 11.867 8.570 -7.423 1.00 0.00 C ATOM 995 O ASN C 36 11.297 8.090 -8.430 1.00 0.00 O ATOM 996 CB ASN C 36 9.898 7.712 -5.934 1.00 0.00 C ATOM 997 CG ASN C 36 9.242 7.658 -4.560 1.00 0.00 C ATOM 998 OD1 ASN C 36 9.819 7.977 -3.529 1.00 0.00 O ATOM 999 ND2 ASN C 36 7.994 7.256 -4.505 1.00 0.00 N ATOM 1000 OXT ASN C 36 13.043 9.000 -7.470 1.00 0.00 O ATOM 0 H ASN C 36 11.155 10.249 -4.743 1.00 0.00 H new ATOM 0 HA ASN C 36 11.865 8.253 -5.355 1.00 0.00 H new ATOM 0 HB2 ASN C 36 9.150 8.032 -6.659 1.00 0.00 H new ATOM 0 HB3 ASN C 36 10.198 6.702 -6.211 1.00 0.00 H new ATOM 0 HD21 ASN C 36 7.512 7.211 -3.607 1.00 0.00 H new ATOM 0 HD22 ASN C 36 7.506 6.988 -5.360 1.00 0.00 H new ATOM 1008 N GLY D 37 -8.006 -10.215 -1.560 1.00 0.00 N ATOM 1009 CA GLY D 37 -7.286 -9.797 -2.782 1.00 0.00 C ATOM 1010 C GLY D 37 -6.261 -8.716 -2.482 1.00 0.00 C ATOM 1011 O GLY D 37 -6.540 -7.534 -2.675 1.00 0.00 O ATOM 0 HA2 GLY D 37 -6.788 -10.659 -3.225 1.00 0.00 H new ATOM 0 HA3 GLY D 37 -8.000 -9.428 -3.518 1.00 0.00 H new ATOM 1017 N GLN D 38 -5.079 -9.119 -2.000 1.00 0.00 N ATOM 1018 CA GLN D 38 -4.014 -8.253 -1.494 1.00 0.00 C ATOM 1019 C GLN D 38 -2.638 -8.630 -2.098 1.00 0.00 C ATOM 1020 O GLN D 38 -2.568 -9.190 -3.191 1.00 0.00 O ATOM 1021 CB GLN D 38 -4.093 -8.268 0.054 1.00 0.00 C ATOM 1022 CG GLN D 38 -3.785 -9.606 0.764 1.00 0.00 C ATOM 1023 CD GLN D 38 -4.996 -10.533 0.923 1.00 0.00 C ATOM 1024 OE1 GLN D 38 -5.597 -10.995 -0.037 1.00 0.00 O ATOM 1025 NE2 GLN D 38 -5.398 -10.867 2.126 1.00 0.00 N ATOM 0 H GLN D 38 -4.830 -10.107 -1.951 1.00 0.00 H new ATOM 0 HA GLN D 38 -4.147 -7.220 -1.815 1.00 0.00 H new ATOM 0 HB2 GLN D 38 -3.401 -7.516 0.435 1.00 0.00 H new ATOM 0 HB3 GLN D 38 -5.096 -7.955 0.344 1.00 0.00 H new ATOM 0 HG2 GLN D 38 -3.012 -10.131 0.203 1.00 0.00 H new ATOM 0 HG3 GLN D 38 -3.374 -9.393 1.751 1.00 0.00 H new ATOM 0 HE21 GLN D 38 -4.916 -10.497 2.946 1.00 0.00 H new ATOM 0 HE22 GLN D 38 -6.192 -11.496 2.242 1.00 0.00 H new ATOM 1034 N TRP D 39 -1.553 -8.325 -1.384 1.00 0.00 N ATOM 1035 CA TRP D 39 -0.134 -8.544 -1.711 1.00 0.00 C ATOM 1036 C TRP D 39 0.247 -10.035 -1.859 1.00 0.00 C ATOM 1037 O TRP D 39 -0.041 -10.639 -2.893 1.00 0.00 O ATOM 1038 CB TRP D 39 0.715 -7.758 -0.684 1.00 0.00 C ATOM 1039 CG TRP D 39 0.215 -7.733 0.739 1.00 0.00 C ATOM 1040 CD1 TRP D 39 -0.841 -7.022 1.196 1.00 0.00 C ATOM 1041 CD2 TRP D 39 0.770 -8.365 1.927 1.00 0.00 C ATOM 1042 NE1 TRP D 39 -1.071 -7.303 2.523 1.00 0.00 N ATOM 1043 CE2 TRP D 39 -0.057 -8.060 3.050 1.00 0.00 C ATOM 1044 CE3 TRP D 39 1.920 -9.132 2.170 1.00 0.00 C ATOM 1045 CZ2 TRP D 39 0.244 -8.486 4.349 1.00 0.00 C ATOM 1046 CZ3 TRP D 39 2.215 -9.596 3.460 1.00 0.00 C ATOM 1047 CH2 TRP D 39 1.396 -9.262 4.552 1.00 0.00 C ATOM 0 H TRP D 39 -1.650 -7.875 -0.474 1.00 0.00 H new ATOM 0 HA TRP D 39 0.078 -8.156 -2.707 1.00 0.00 H new ATOM 0 HB2 TRP D 39 1.721 -8.178 -0.683 1.00 0.00 H new ATOM 0 HB3 TRP D 39 0.800 -6.728 -1.032 1.00 0.00 H new ATOM 0 HD1 TRP D 39 -1.422 -6.331 0.603 1.00 0.00 H new ATOM 0 HE1 TRP D 39 -1.889 -6.989 3.046 1.00 0.00 H new ATOM 0 HE3 TRP D 39 2.586 -9.368 1.353 1.00 0.00 H new ATOM 0 HZ2 TRP D 39 -0.397 -8.223 5.178 1.00 0.00 H new ATOM 0 HZ3 TRP D 39 3.084 -10.219 3.616 1.00 0.00 H new ATOM 0 HH2 TRP D 39 1.652 -9.601 5.545 1.00 0.00 H new ATOM 1058 N ASN D 40 0.867 -10.660 -0.847 1.00 0.00 N ATOM 1059 CA ASN D 40 1.243 -12.089 -0.850 1.00 0.00 C ATOM 1060 C ASN D 40 0.395 -12.940 0.123 1.00 0.00 C ATOM 1061 O ASN D 40 0.866 -13.951 0.651 1.00 0.00 O ATOM 1062 CB ASN D 40 2.778 -12.268 -0.750 1.00 0.00 C ATOM 1063 CG ASN D 40 3.404 -11.831 0.557 1.00 0.00 C ATOM 1064 OD1 ASN D 40 4.275 -10.976 0.607 1.00 0.00 O ATOM 1065 ND2 ASN D 40 2.993 -12.399 1.663 1.00 0.00 N ATOM 0 H ASN D 40 1.128 -10.181 0.015 1.00 0.00 H new ATOM 0 HA ASN D 40 0.980 -12.509 -1.821 1.00 0.00 H new ATOM 0 HB2 ASN D 40 3.014 -13.320 -0.912 1.00 0.00 H new ATOM 0 HB3 ASN D 40 3.245 -11.708 -1.561 1.00 0.00 H new ATOM 0 HD21 ASN D 40 3.400 -12.127 2.558 1.00 0.00 H new ATOM 0 HD22 ASN D 40 2.266 -13.114 1.630 1.00 0.00 H new ATOM 1072 N LYS D 41 -0.854 -12.514 0.374 1.00 0.00 N ATOM 1073 CA LYS D 41 -1.907 -13.269 1.086 1.00 0.00 C ATOM 1074 C LYS D 41 -1.409 -13.875 2.423 1.00 0.00 C ATOM 1075 O LYS D 41 -1.570 -15.075 2.656 1.00 0.00 O ATOM 1076 CB LYS D 41 -2.572 -14.289 0.128 1.00 0.00 C ATOM 1077 CG LYS D 41 -3.290 -13.629 -1.066 1.00 0.00 C ATOM 1078 CD LYS D 41 -2.416 -13.413 -2.316 1.00 0.00 C ATOM 1079 CE LYS D 41 -3.044 -12.336 -3.208 1.00 0.00 C ATOM 1080 NZ LYS D 41 -2.144 -11.947 -4.325 1.00 0.00 N ATOM 0 H LYS D 41 -1.175 -11.593 0.074 1.00 0.00 H new ATOM 0 HA LYS D 41 -2.688 -12.573 1.393 1.00 0.00 H new ATOM 0 HB2 LYS D 41 -1.811 -14.973 -0.248 1.00 0.00 H new ATOM 0 HB3 LYS D 41 -3.290 -14.888 0.688 1.00 0.00 H new ATOM 0 HG2 LYS D 41 -4.145 -14.246 -1.342 1.00 0.00 H new ATOM 0 HG3 LYS D 41 -3.683 -12.664 -0.745 1.00 0.00 H new ATOM 0 HD2 LYS D 41 -1.411 -13.113 -2.021 1.00 0.00 H new ATOM 0 HD3 LYS D 41 -2.320 -14.347 -2.870 1.00 0.00 H new ATOM 0 HE2 LYS D 41 -3.987 -12.704 -3.613 1.00 0.00 H new ATOM 0 HE3 LYS D 41 -3.277 -11.457 -2.607 1.00 0.00 H new ATOM 0 HZ1 LYS D 41 -2.659 -11.334 -4.989 1.00 0.00 H new ATOM 0 HZ2 LYS D 41 -1.322 -11.434 -3.946 1.00 0.00 H new ATOM 0 HZ3 LYS D 41 -1.820 -12.801 -4.823 1.00 0.00 H new ATOM 1094 N PRO D 42 -0.705 -13.062 3.242 1.00 0.00 N ATOM 1095 CA PRO D 42 0.113 -13.433 4.400 1.00 0.00 C ATOM 1096 C PRO D 42 0.820 -14.804 4.446 1.00 0.00 C ATOM 1097 O PRO D 42 1.062 -15.345 5.526 1.00 0.00 O ATOM 1098 CB PRO D 42 -0.741 -13.056 5.606 1.00 0.00 C ATOM 1099 CG PRO D 42 -1.408 -11.763 5.115 1.00 0.00 C ATOM 1100 CD PRO D 42 -1.213 -11.739 3.590 1.00 0.00 C ATOM 0 HA PRO D 42 1.052 -12.881 4.357 1.00 0.00 H new ATOM 0 HB2 PRO D 42 -1.471 -13.828 5.849 1.00 0.00 H new ATOM 0 HB3 PRO D 42 -0.139 -12.893 6.500 1.00 0.00 H new ATOM 0 HG2 PRO D 42 -2.467 -11.748 5.373 1.00 0.00 H new ATOM 0 HG3 PRO D 42 -0.954 -10.888 5.580 1.00 0.00 H new ATOM 0 HD2 PRO D 42 -2.152 -11.532 3.077 1.00 0.00 H new ATOM 0 HD3 PRO D 42 -0.511 -10.959 3.296 1.00 0.00 H new ATOM 1108 N SER D 43 1.249 -15.325 3.292 1.00 0.00 N ATOM 1109 CA SER D 43 2.159 -16.479 3.154 1.00 0.00 C ATOM 1110 C SER D 43 3.608 -15.982 3.011 1.00 0.00 C ATOM 1111 O SER D 43 4.264 -16.202 1.991 1.00 0.00 O ATOM 1112 CB SER D 43 1.714 -17.358 1.976 1.00 0.00 C ATOM 1113 OG SER D 43 0.410 -17.875 2.202 1.00 0.00 O ATOM 0 H SER D 43 0.964 -14.943 2.390 1.00 0.00 H new ATOM 0 HA SER D 43 2.118 -17.100 4.049 1.00 0.00 H new ATOM 0 HB2 SER D 43 1.725 -16.774 1.055 1.00 0.00 H new ATOM 0 HB3 SER D 43 2.418 -18.179 1.842 1.00 0.00 H new ATOM 0 HG SER D 43 0.142 -18.431 1.441 1.00 0.00 H new ATOM 1119 N LYS D 44 4.060 -15.194 3.998 1.00 0.00 N ATOM 1120 CA LYS D 44 5.115 -14.167 3.862 1.00 0.00 C ATOM 1121 C LYS D 44 6.495 -14.737 3.458 1.00 0.00 C ATOM 1122 O LYS D 44 7.117 -15.423 4.275 1.00 0.00 O ATOM 1123 CB LYS D 44 5.207 -13.329 5.161 1.00 0.00 C ATOM 1124 CG LYS D 44 3.846 -12.761 5.615 1.00 0.00 C ATOM 1125 CD LYS D 44 3.932 -11.785 6.798 1.00 0.00 C ATOM 1126 CE LYS D 44 4.518 -10.431 6.383 1.00 0.00 C ATOM 1127 NZ LYS D 44 4.501 -9.467 7.505 1.00 0.00 N ATOM 0 H LYS D 44 3.691 -15.253 4.947 1.00 0.00 H new ATOM 0 HA LYS D 44 4.821 -13.522 3.034 1.00 0.00 H new ATOM 0 HB2 LYS D 44 5.619 -13.949 5.957 1.00 0.00 H new ATOM 0 HB3 LYS D 44 5.904 -12.505 5.006 1.00 0.00 H new ATOM 0 HG2 LYS D 44 3.378 -12.252 4.772 1.00 0.00 H new ATOM 0 HG3 LYS D 44 3.193 -13.589 5.889 1.00 0.00 H new ATOM 0 HD2 LYS D 44 2.937 -11.636 7.218 1.00 0.00 H new ATOM 0 HD3 LYS D 44 4.548 -12.221 7.584 1.00 0.00 H new ATOM 0 HE2 LYS D 44 5.542 -10.568 6.035 1.00 0.00 H new ATOM 0 HE3 LYS D 44 3.948 -10.027 5.546 1.00 0.00 H new ATOM 0 HZ1 LYS D 44 4.904 -8.561 7.191 1.00 0.00 H new ATOM 0 HZ2 LYS D 44 3.521 -9.319 7.821 1.00 0.00 H new ATOM 0 HZ3 LYS D 44 5.066 -9.842 8.294 1.00 0.00 H new ATOM 1141 N PRO D 45 7.025 -14.412 2.256 1.00 0.00 N ATOM 1142 CA PRO D 45 8.371 -14.819 1.832 1.00 0.00 C ATOM 1143 C PRO D 45 9.468 -13.851 2.318 1.00 0.00 C ATOM 1144 O PRO D 45 10.627 -14.249 2.454 1.00 0.00 O ATOM 1145 CB PRO D 45 8.289 -14.869 0.304 1.00 0.00 C ATOM 1146 CG PRO D 45 7.317 -13.739 -0.033 1.00 0.00 C ATOM 1147 CD PRO D 45 6.345 -13.739 1.149 1.00 0.00 C ATOM 0 HA PRO D 45 8.655 -15.778 2.265 1.00 0.00 H new ATOM 0 HB2 PRO D 45 9.264 -14.711 -0.157 1.00 0.00 H new ATOM 0 HB3 PRO D 45 7.922 -15.833 -0.048 1.00 0.00 H new ATOM 0 HG2 PRO D 45 7.831 -12.783 -0.130 1.00 0.00 H new ATOM 0 HG3 PRO D 45 6.802 -13.921 -0.976 1.00 0.00 H new ATOM 0 HD2 PRO D 45 6.072 -12.720 1.425 1.00 0.00 H new ATOM 0 HD3 PRO D 45 5.422 -14.257 0.890 1.00 0.00 H new ATOM 1155 N LYS D 46 9.100 -12.592 2.613 1.00 0.00 N ATOM 1156 CA LYS D 46 9.970 -11.509 3.114 1.00 0.00 C ATOM 1157 C LYS D 46 9.649 -11.094 4.559 1.00 0.00 C ATOM 1158 O LYS D 46 9.593 -9.911 4.893 1.00 0.00 O ATOM 1159 CB LYS D 46 10.077 -10.362 2.086 1.00 0.00 C ATOM 1160 CG LYS D 46 8.789 -9.812 1.447 1.00 0.00 C ATOM 1161 CD LYS D 46 7.755 -9.218 2.415 1.00 0.00 C ATOM 1162 CE LYS D 46 6.719 -8.293 1.750 1.00 0.00 C ATOM 1163 NZ LYS D 46 6.105 -8.862 0.523 1.00 0.00 N ATOM 0 H LYS D 46 8.134 -12.284 2.503 1.00 0.00 H new ATOM 0 HA LYS D 46 10.984 -11.898 3.205 1.00 0.00 H new ATOM 0 HB2 LYS D 46 10.584 -9.529 2.573 1.00 0.00 H new ATOM 0 HB3 LYS D 46 10.726 -10.702 1.279 1.00 0.00 H new ATOM 0 HG2 LYS D 46 9.065 -9.043 0.726 1.00 0.00 H new ATOM 0 HG3 LYS D 46 8.313 -10.617 0.888 1.00 0.00 H new ATOM 0 HD2 LYS D 46 7.230 -10.034 2.912 1.00 0.00 H new ATOM 0 HD3 LYS D 46 8.280 -8.658 3.189 1.00 0.00 H new ATOM 0 HE2 LYS D 46 5.931 -8.070 2.469 1.00 0.00 H new ATOM 0 HE3 LYS D 46 7.199 -7.347 1.499 1.00 0.00 H new ATOM 0 HZ1 LYS D 46 5.524 -8.136 0.057 1.00 0.00 H new ATOM 0 HZ2 LYS D 46 6.854 -9.175 -0.127 1.00 0.00 H new ATOM 0 HZ3 LYS D 46 5.507 -9.673 0.778 1.00 0.00 H new ATOM 1177 N THR D 47 9.394 -12.105 5.392 1.00 0.00 N ATOM 1178 CA THR D 47 9.285 -12.057 6.864 1.00 0.00 C ATOM 1179 C THR D 47 8.447 -10.907 7.442 1.00 0.00 C ATOM 1180 O THR D 47 7.247 -11.102 7.632 1.00 0.00 O ATOM 1181 CB THR D 47 10.654 -12.203 7.562 1.00 0.00 C ATOM 1182 OG1 THR D 47 11.560 -11.205 7.135 1.00 0.00 O ATOM 1183 CG2 THR D 47 11.294 -13.560 7.262 1.00 0.00 C ATOM 0 H THR D 47 9.247 -13.050 5.037 1.00 0.00 H new ATOM 0 HA THR D 47 8.695 -12.941 7.103 1.00 0.00 H new ATOM 0 HB THR D 47 10.460 -12.106 8.630 1.00 0.00 H new ATOM 0 HG1 THR D 47 12.417 -11.323 7.595 1.00 0.00 H new ATOM 0 HG21 THR D 47 12.256 -13.629 7.769 1.00 0.00 H new ATOM 0 HG22 THR D 47 10.640 -14.357 7.616 1.00 0.00 H new ATOM 0 HG23 THR D 47 11.442 -13.663 6.187 1.00 0.00 H new