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 44 LYS NZ :NH3+ 148:sc= 0.486 (180deg=-0.227) USER MOD Set 1.2: D 46 LYS NZ :NH3+ -120:sc= -1.64! (180deg=-5.4!) USER MOD Set 1.3: D 48 ASN :FLIP amide:sc= -5.26! C(o=-19!,f=-6.4!) USER MOD Set 2.1: C 28 ASN :FLIP amide:sc= -30.2! C(o=-52!,f=-45!) USER MOD Set 2.2: C 32 LYS NZ :NH3+ 174:sc= -14.9! (180deg=-15.2!) USER MOD Set 2.3: C 36 ASN :FLIP amide:sc= -0.0697 F(o=-49,f=-45) USER MOD Single : C 26 GLN :FLIP amide:sc= -17.7! 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= 0.715 USER MOD Single : C 34 LYS NZ :NH3+ -131:sc= -1.68! (180deg=-3.44!) USER MOD Single : C 35 THR OG1 : rot -77:sc= -0.311 USER MOD Single : D 38 GLN :FLIP amide:sc= -17! C(o=-27!,f=-17!) USER MOD Single : D 40 ASN :FLIP amide:sc= -32.7! C(o=-38!,f=-33!) USER MOD Single : D 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : D 43 SER OG : rot 76:sc= 0.46 USER MOD Single : D 47 THR OG1 : rot -28:sc= 0.111! USER MOD ----------------------------------------------------------------- ATOM 809 N GLY C 25 -7.400 10.339 -1.262 1.00 0.00 N ATOM 810 CA GLY C 25 -6.007 10.086 -0.795 1.00 0.00 C ATOM 811 C GLY C 25 -5.829 8.635 -0.438 1.00 0.00 C ATOM 812 O GLY C 25 -6.775 7.921 -0.105 1.00 0.00 O ATOM 0 HA2 GLY C 25 -5.299 10.365 -1.575 1.00 0.00 H new ATOM 0 HA3 GLY C 25 -5.788 10.710 0.072 1.00 0.00 H new ATOM 818 N GLN C 26 -4.586 8.210 -0.563 1.00 0.00 N ATOM 819 CA GLN C 26 -4.215 6.892 -0.329 1.00 0.00 C ATOM 820 C GLN C 26 -3.235 6.702 0.867 1.00 0.00 C ATOM 821 O GLN C 26 -3.601 6.019 1.804 1.00 0.00 O ATOM 822 CB GLN C 26 -3.783 6.385 -1.692 1.00 0.00 C ATOM 823 CG GLN C 26 -3.024 7.408 -2.419 1.00 0.00 C ATOM 824 CD GLN C 26 -3.977 8.492 -2.812 1.00 0.00 C ATOM 825 OE1 GLN C 26 -3.571 9.687 -2.739 1.00 0.00 O flip ATOM 826 NE2 GLN C 26 -5.126 8.233 -3.168 1.00 0.00 N flip ATOM 0 H GLN C 26 -3.812 8.814 -0.839 1.00 0.00 H new ATOM 0 HA GLN C 26 -5.029 6.272 0.047 1.00 0.00 H new ATOM 0 HB2 GLN C 26 -3.172 5.490 -1.574 1.00 0.00 H new ATOM 0 HB3 GLN C 26 -4.660 6.098 -2.272 1.00 0.00 H new ATOM 0 HG2 GLN C 26 -2.227 7.809 -1.793 1.00 0.00 H new ATOM 0 HG3 GLN C 26 -2.551 6.977 -3.301 1.00 0.00 H new ATOM 0 HE21 GLN C 26 -5.437 7.263 -3.221 1.00 0.00 H new ATOM 0 HE22 GLN C 26 -5.767 8.988 -3.410 1.00 0.00 H new ATOM 835 N TRP C 27 -1.998 7.229 0.837 1.00 0.00 N ATOM 836 CA TRP C 27 -0.998 6.978 1.933 1.00 0.00 C ATOM 837 C TRP C 27 -0.163 8.159 2.283 1.00 0.00 C ATOM 838 O TRP C 27 0.091 8.523 3.431 1.00 0.00 O ATOM 839 CB TRP C 27 0.000 5.998 1.373 1.00 0.00 C ATOM 840 CG TRP C 27 -0.352 5.879 -0.007 1.00 0.00 C ATOM 841 CD1 TRP C 27 -1.467 5.467 -0.459 1.00 0.00 C ATOM 842 CD2 TRP C 27 0.357 6.266 -1.109 1.00 0.00 C ATOM 843 NE1 TRP C 27 -1.513 5.725 -1.768 1.00 0.00 N ATOM 844 CE2 TRP C 27 -0.427 6.172 -2.206 1.00 0.00 C ATOM 845 CE3 TRP C 27 1.549 6.699 -1.243 1.00 0.00 C ATOM 846 CZ2 TRP C 27 -0.046 6.526 -3.401 1.00 0.00 C ATOM 847 CZ3 TRP C 27 1.997 7.069 -2.469 1.00 0.00 C ATOM 848 CH2 TRP C 27 1.163 6.987 -3.547 1.00 0.00 C ATOM 0 H TRP C 27 -1.654 7.825 0.084 1.00 0.00 H new ATOM 0 HA TRP C 27 -1.565 6.664 2.810 1.00 0.00 H new ATOM 0 HB2 TRP C 27 1.021 6.359 1.492 1.00 0.00 H new ATOM 0 HB3 TRP C 27 -0.059 5.036 1.882 1.00 0.00 H new ATOM 0 HD1 TRP C 27 -2.245 4.989 0.118 1.00 0.00 H new ATOM 0 HE1 TRP C 27 -2.339 5.575 -2.347 1.00 0.00 H new ATOM 0 HE3 TRP C 27 2.199 6.771 -0.384 1.00 0.00 H new ATOM 0 HZ2 TRP C 27 -0.714 6.440 -4.246 1.00 0.00 H new ATOM 0 HZ3 TRP C 27 3.009 7.427 -2.592 1.00 0.00 H new ATOM 0 HH2 TRP C 27 1.506 7.304 -4.521 1.00 0.00 H new ATOM 859 N ASN C 28 0.334 8.626 1.204 1.00 0.00 N ATOM 860 CA ASN C 28 1.290 9.680 1.110 1.00 0.00 C ATOM 861 C ASN C 28 0.887 10.370 -0.148 1.00 0.00 C ATOM 862 O ASN C 28 1.634 10.662 -1.088 1.00 0.00 O ATOM 863 CB ASN C 28 2.537 8.902 0.886 1.00 0.00 C ATOM 864 CG ASN C 28 2.774 8.895 -0.595 1.00 0.00 C ATOM 865 OD1 ASN C 28 1.674 8.797 -1.317 1.00 0.00 O flip ATOM 866 ND2 ASN C 28 3.896 8.973 -1.094 1.00 0.00 N flip ATOM 0 H ASN C 28 0.069 8.260 0.289 1.00 0.00 H new ATOM 0 HA ASN C 28 1.380 10.389 1.933 1.00 0.00 H new ATOM 0 HB2 ASN C 28 3.377 9.356 1.411 1.00 0.00 H new ATOM 0 HB3 ASN C 28 2.434 7.886 1.267 1.00 0.00 H new ATOM 0 HD21 ASN C 28 4.717 9.047 -0.494 1.00 0.00 H new ATOM 0 HD22 ASN C 28 4.005 8.963 -2.108 1.00 0.00 H new ATOM 873 N LYS C 29 -0.340 10.262 -0.206 1.00 0.00 N ATOM 874 CA LYS C 29 -1.101 10.383 -1.310 1.00 0.00 C ATOM 875 C LYS C 29 -0.835 11.399 -2.309 1.00 0.00 C ATOM 876 O LYS C 29 -0.848 12.608 -2.076 1.00 0.00 O ATOM 877 CB LYS C 29 -2.329 10.859 -0.691 1.00 0.00 C ATOM 878 CG LYS C 29 -2.907 9.812 0.152 1.00 0.00 C ATOM 879 CD LYS C 29 -2.555 9.939 1.594 1.00 0.00 C ATOM 880 CE LYS C 29 -3.438 8.949 2.339 1.00 0.00 C ATOM 881 NZ LYS C 29 -4.072 9.616 3.511 1.00 0.00 N ATOM 0 H LYS C 29 -0.897 10.062 0.625 1.00 0.00 H new ATOM 0 HA LYS C 29 -1.006 9.449 -1.864 1.00 0.00 H new ATOM 0 HB2 LYS C 29 -2.123 11.746 -0.092 1.00 0.00 H new ATOM 0 HB3 LYS C 29 -3.043 11.152 -1.460 1.00 0.00 H new ATOM 0 HG2 LYS C 29 -3.992 9.833 0.049 1.00 0.00 H new ATOM 0 HG3 LYS C 29 -2.571 8.840 -0.210 1.00 0.00 H new ATOM 0 HD2 LYS C 29 -1.500 9.718 1.757 1.00 0.00 H new ATOM 0 HD3 LYS C 29 -2.727 10.956 1.948 1.00 0.00 H new ATOM 0 HE2 LYS C 29 -4.207 8.560 1.671 1.00 0.00 H new ATOM 0 HE3 LYS C 29 -2.844 8.098 2.672 1.00 0.00 H new ATOM 0 HZ1 LYS C 29 -4.674 8.934 4.015 1.00 0.00 H new ATOM 0 HZ2 LYS C 29 -3.333 9.966 4.153 1.00 0.00 H new ATOM 0 HZ3 LYS C 29 -4.653 10.414 3.184 1.00 0.00 H new ATOM 895 N PRO C 30 -0.689 10.840 -3.498 1.00 0.00 N ATOM 896 CA PRO C 30 -0.473 11.516 -4.718 1.00 0.00 C ATOM 897 C PRO C 30 -0.076 12.889 -4.370 1.00 0.00 C ATOM 898 O PRO C 30 -0.443 13.930 -4.912 1.00 0.00 O ATOM 899 CB PRO C 30 -1.790 11.127 -5.310 1.00 0.00 C ATOM 900 CG PRO C 30 -1.809 9.618 -4.962 1.00 0.00 C ATOM 901 CD PRO C 30 -0.774 9.447 -3.864 1.00 0.00 C ATOM 0 HA PRO C 30 0.314 11.316 -5.445 1.00 0.00 H new ATOM 0 HB2 PRO C 30 -2.624 11.668 -4.862 1.00 0.00 H new ATOM 0 HB3 PRO C 30 -1.833 11.307 -6.384 1.00 0.00 H new ATOM 0 HG2 PRO C 30 -2.797 9.305 -4.624 1.00 0.00 H new ATOM 0 HG3 PRO C 30 -1.563 9.010 -5.833 1.00 0.00 H new ATOM 0 HD2 PRO C 30 -1.112 8.807 -3.049 1.00 0.00 H new ATOM 0 HD3 PRO C 30 0.170 9.037 -4.222 1.00 0.00 H new ATOM 909 N SER C 31 0.791 12.717 -3.406 1.00 0.00 N ATOM 910 CA SER C 31 1.542 13.689 -2.721 1.00 0.00 C ATOM 911 C SER C 31 2.916 13.172 -2.891 1.00 0.00 C ATOM 912 O SER C 31 3.788 13.317 -2.038 1.00 0.00 O ATOM 913 CB SER C 31 1.215 13.669 -1.248 1.00 0.00 C ATOM 914 OG SER C 31 0.209 14.630 -0.954 1.00 0.00 O ATOM 0 H SER C 31 0.997 11.781 -3.058 1.00 0.00 H new ATOM 0 HA SER C 31 1.370 14.703 -3.081 1.00 0.00 H new ATOM 0 HB2 SER C 31 0.875 12.675 -0.957 1.00 0.00 H new ATOM 0 HB3 SER C 31 2.112 13.881 -0.666 1.00 0.00 H new ATOM 0 HG SER C 31 -0.662 14.294 -1.253 1.00 0.00 H new ATOM 920 N LYS C 32 3.012 12.475 -4.006 1.00 0.00 N ATOM 921 CA LYS C 32 4.174 11.732 -4.399 1.00 0.00 C ATOM 922 C LYS C 32 5.404 12.584 -4.223 1.00 0.00 C ATOM 923 O LYS C 32 5.829 13.339 -5.096 1.00 0.00 O ATOM 924 CB LYS C 32 3.977 11.435 -5.885 1.00 0.00 C ATOM 925 CG LYS C 32 2.561 10.905 -6.057 1.00 0.00 C ATOM 926 CD LYS C 32 2.581 9.605 -6.825 1.00 0.00 C ATOM 927 CE LYS C 32 3.281 8.552 -5.974 1.00 0.00 C ATOM 928 NZ LYS C 32 4.619 8.251 -6.555 1.00 0.00 N ATOM 0 H LYS C 32 2.250 12.414 -4.682 1.00 0.00 H new ATOM 0 HA LYS C 32 4.299 10.826 -3.806 1.00 0.00 H new ATOM 0 HB2 LYS C 32 4.125 12.336 -6.480 1.00 0.00 H new ATOM 0 HB3 LYS C 32 4.706 10.702 -6.230 1.00 0.00 H new ATOM 0 HG2 LYS C 32 2.101 10.752 -5.081 1.00 0.00 H new ATOM 0 HG3 LYS C 32 1.952 11.639 -6.585 1.00 0.00 H new ATOM 0 HD2 LYS C 32 1.565 9.288 -7.060 1.00 0.00 H new ATOM 0 HD3 LYS C 32 3.102 9.733 -7.774 1.00 0.00 H new ATOM 0 HE2 LYS C 32 3.390 8.910 -4.950 1.00 0.00 H new ATOM 0 HE3 LYS C 32 2.679 7.644 -5.932 1.00 0.00 H new ATOM 0 HZ1 LYS C 32 5.137 7.610 -5.920 1.00 0.00 H new ATOM 0 HZ2 LYS C 32 4.500 7.798 -7.483 1.00 0.00 H new ATOM 0 HZ3 LYS C 32 5.155 9.135 -6.667 1.00 0.00 H new ATOM 942 N PRO C 33 5.955 12.442 -3.040 1.00 0.00 N ATOM 943 CA PRO C 33 7.174 13.159 -2.574 1.00 0.00 C ATOM 944 C PRO C 33 8.400 12.516 -3.171 1.00 0.00 C ATOM 945 O PRO C 33 9.120 13.123 -3.964 1.00 0.00 O ATOM 946 CB PRO C 33 7.172 12.963 -1.051 1.00 0.00 C ATOM 947 CG PRO C 33 5.929 12.204 -0.716 1.00 0.00 C ATOM 948 CD PRO C 33 5.458 11.533 -1.997 1.00 0.00 C ATOM 0 HA PRO C 33 7.181 14.210 -2.861 1.00 0.00 H new ATOM 0 HB2 PRO C 33 8.058 12.415 -0.730 1.00 0.00 H new ATOM 0 HB3 PRO C 33 7.189 13.924 -0.537 1.00 0.00 H new ATOM 0 HG2 PRO C 33 6.127 11.462 0.058 1.00 0.00 H new ATOM 0 HG3 PRO C 33 5.162 12.873 -0.327 1.00 0.00 H new ATOM 0 HD2 PRO C 33 5.871 10.530 -2.104 1.00 0.00 H new ATOM 0 HD3 PRO C 33 4.373 11.436 -2.028 1.00 0.00 H new ATOM 956 N LYS C 34 8.578 11.244 -2.845 1.00 0.00 N ATOM 957 CA LYS C 34 9.658 10.494 -3.423 1.00 0.00 C ATOM 958 C LYS C 34 9.072 9.948 -4.672 1.00 0.00 C ATOM 959 O LYS C 34 9.730 9.685 -5.678 1.00 0.00 O ATOM 960 CB LYS C 34 10.113 9.332 -2.547 1.00 0.00 C ATOM 961 CG LYS C 34 8.936 8.743 -1.754 1.00 0.00 C ATOM 962 CD LYS C 34 8.489 9.642 -0.591 1.00 0.00 C ATOM 963 CE LYS C 34 9.594 10.612 -0.160 1.00 0.00 C ATOM 964 NZ LYS C 34 9.107 11.438 0.982 1.00 0.00 N ATOM 0 H LYS C 34 7.992 10.725 -2.191 1.00 0.00 H new ATOM 0 HA LYS C 34 10.537 11.124 -3.563 1.00 0.00 H new ATOM 0 HB2 LYS C 34 10.560 8.557 -3.169 1.00 0.00 H new ATOM 0 HB3 LYS C 34 10.886 9.673 -1.858 1.00 0.00 H new ATOM 0 HG2 LYS C 34 8.094 8.584 -2.428 1.00 0.00 H new ATOM 0 HG3 LYS C 34 9.221 7.766 -1.363 1.00 0.00 H new ATOM 0 HD2 LYS C 34 7.606 10.207 -0.888 1.00 0.00 H new ATOM 0 HD3 LYS C 34 8.200 9.021 0.257 1.00 0.00 H new ATOM 0 HE2 LYS C 34 10.487 10.058 0.131 1.00 0.00 H new ATOM 0 HE3 LYS C 34 9.876 11.254 -0.994 1.00 0.00 H new ATOM 0 HZ1 LYS C 34 9.301 12.442 0.792 1.00 0.00 H new ATOM 0 HZ2 LYS C 34 8.083 11.299 1.099 1.00 0.00 H new ATOM 0 HZ3 LYS C 34 9.597 11.150 1.853 1.00 0.00 H new ATOM 978 N THR C 35 7.777 9.814 -4.538 1.00 0.00 N ATOM 979 CA THR C 35 6.920 9.337 -5.564 1.00 0.00 C ATOM 980 C THR C 35 7.116 7.873 -5.742 1.00 0.00 C ATOM 981 O THR C 35 6.672 7.259 -6.711 1.00 0.00 O ATOM 982 CB THR C 35 7.160 10.109 -6.836 1.00 0.00 C ATOM 983 OG1 THR C 35 8.397 9.717 -7.416 1.00 0.00 O ATOM 984 CG2 THR C 35 7.179 11.604 -6.507 1.00 0.00 C ATOM 0 H THR C 35 7.284 10.046 -3.675 1.00 0.00 H new ATOM 0 HA THR C 35 5.879 9.495 -5.284 1.00 0.00 H new ATOM 0 HB THR C 35 6.364 9.902 -7.552 1.00 0.00 H new ATOM 0 HG1 THR C 35 9.135 10.132 -6.923 1.00 0.00 H new ATOM 0 HG21 THR C 35 7.352 12.175 -7.419 1.00 0.00 H new ATOM 0 HG22 THR C 35 6.222 11.893 -6.074 1.00 0.00 H new ATOM 0 HG23 THR C 35 7.977 11.809 -5.794 1.00 0.00 H new ATOM 992 N ASN C 36 7.743 7.325 -4.741 1.00 0.00 N ATOM 993 CA ASN C 36 7.971 5.908 -4.699 1.00 0.00 C ATOM 994 C ASN C 36 8.236 5.379 -6.104 1.00 0.00 C ATOM 995 O ASN C 36 7.461 4.567 -6.569 1.00 0.00 O ATOM 996 CB ASN C 36 6.714 5.284 -4.100 1.00 0.00 C ATOM 997 CG ASN C 36 6.094 6.274 -3.119 1.00 0.00 C ATOM 998 OD1 ASN C 36 5.110 7.038 -3.510 1.00 0.00 O flip ATOM 999 ND2 ASN C 36 6.525 6.366 -1.972 1.00 0.00 N flip ATOM 1000 OXT ASN C 36 9.208 5.811 -6.701 1.00 0.00 O ATOM 0 H ASN C 36 8.107 7.840 -3.939 1.00 0.00 H new ATOM 0 HA ASN C 36 8.844 5.659 -4.096 1.00 0.00 H new ATOM 0 HB2 ASN C 36 6.002 5.038 -4.888 1.00 0.00 H new ATOM 0 HB3 ASN C 36 6.961 4.352 -3.591 1.00 0.00 H new ATOM 0 HD21 ASN C 36 7.294 5.769 -1.667 1.00 0.00 H new ATOM 0 HD22 ASN C 36 6.114 7.039 -1.325 1.00 0.00 H new ATOM 1008 N GLY D 37 -7.326 -10.460 1.157 1.00 0.00 N ATOM 1009 CA GLY D 37 -5.945 -10.205 0.657 1.00 0.00 C ATOM 1010 C GLY D 37 -5.768 -8.749 0.320 1.00 0.00 C ATOM 1011 O GLY D 37 -6.716 -8.031 0.004 1.00 0.00 O ATOM 0 HA2 GLY D 37 -5.218 -10.501 1.413 1.00 0.00 H new ATOM 0 HA3 GLY D 37 -5.753 -10.815 -0.226 1.00 0.00 H new ATOM 1017 N GLN D 38 -4.523 -8.329 0.439 1.00 0.00 N ATOM 1018 CA GLN D 38 -4.153 -7.007 0.215 1.00 0.00 C ATOM 1019 C GLN D 38 -3.181 -6.805 -0.989 1.00 0.00 C ATOM 1020 O GLN D 38 -3.559 -6.121 -1.922 1.00 0.00 O ATOM 1021 CB GLN D 38 -3.713 -6.513 1.580 1.00 0.00 C ATOM 1022 CG GLN D 38 -2.948 -7.542 2.293 1.00 0.00 C ATOM 1023 CD GLN D 38 -3.901 -8.621 2.696 1.00 0.00 C ATOM 1024 OE1 GLN D 38 -3.519 -9.820 2.573 1.00 0.00 O flip ATOM 1025 NE2 GLN D 38 -5.027 -8.354 3.116 1.00 0.00 N flip ATOM 0 H GLN D 38 -3.747 -8.937 0.702 1.00 0.00 H new ATOM 0 HA GLN D 38 -4.969 -6.383 -0.150 1.00 0.00 H new ATOM 0 HB2 GLN D 38 -3.104 -5.616 1.467 1.00 0.00 H new ATOM 0 HB3 GLN D 38 -4.587 -6.233 2.168 1.00 0.00 H new ATOM 0 HG2 GLN D 38 -2.162 -7.945 1.654 1.00 0.00 H new ATOM 0 HG3 GLN D 38 -2.460 -7.116 3.170 1.00 0.00 H new ATOM 0 HE21 GLN D 38 -5.319 -7.381 3.209 1.00 0.00 H new ATOM 0 HE22 GLN D 38 -5.668 -9.106 3.371 1.00 0.00 H new ATOM 1034 N TRP D 39 -1.940 -7.324 -0.968 1.00 0.00 N ATOM 1035 CA TRP D 39 -0.943 -7.065 -2.067 1.00 0.00 C ATOM 1036 C TRP D 39 -0.127 -8.251 -2.442 1.00 0.00 C ATOM 1037 O TRP D 39 0.107 -8.604 -3.598 1.00 0.00 O ATOM 1038 CB TRP D 39 0.073 -6.111 -1.497 1.00 0.00 C ATOM 1039 CG TRP D 39 -0.278 -6.003 -0.118 1.00 0.00 C ATOM 1040 CD1 TRP D 39 -1.390 -5.589 0.341 1.00 0.00 C ATOM 1041 CD2 TRP D 39 0.432 -6.410 0.976 1.00 0.00 C ATOM 1042 NE1 TRP D 39 -1.436 -5.862 1.646 1.00 0.00 N ATOM 1043 CE2 TRP D 39 -0.347 -6.322 2.077 1.00 0.00 C ATOM 1044 CE3 TRP D 39 1.620 -6.854 1.097 1.00 0.00 C ATOM 1045 CZ2 TRP D 39 0.041 -6.697 3.267 1.00 0.00 C ATOM 1046 CZ3 TRP D 39 2.074 -7.242 2.311 1.00 0.00 C ATOM 1047 CH2 TRP D 39 1.253 -7.169 3.396 1.00 0.00 C ATOM 0 H TRP D 39 -1.589 -7.921 -0.219 1.00 0.00 H new ATOM 0 HA TRP D 39 -1.511 -6.725 -2.933 1.00 0.00 H new ATOM 0 HB2 TRP D 39 1.087 -6.490 -1.621 1.00 0.00 H new ATOM 0 HB3 TRP D 39 0.032 -5.142 -1.995 1.00 0.00 H new ATOM 0 HD1 TRP D 39 -2.166 -5.099 -0.229 1.00 0.00 H new ATOM 0 HE1 TRP D 39 -2.260 -5.715 2.228 1.00 0.00 H new ATOM 0 HE3 TRP D 39 2.263 -6.921 0.232 1.00 0.00 H new ATOM 0 HZ2 TRP D 39 -0.620 -6.619 4.118 1.00 0.00 H new ATOM 0 HZ3 TRP D 39 3.084 -7.608 2.420 1.00 0.00 H new ATOM 0 HH2 TRP D 39 1.604 -7.501 4.362 1.00 0.00 H new ATOM 1058 N ASN D 40 0.379 -8.735 -1.373 1.00 0.00 N ATOM 1059 CA ASN D 40 1.324 -9.802 -1.299 1.00 0.00 C ATOM 1060 C ASN D 40 0.912 -10.515 -0.057 1.00 0.00 C ATOM 1061 O ASN D 40 1.657 -10.841 0.874 1.00 0.00 O ATOM 1062 CB ASN D 40 2.580 -9.048 -1.052 1.00 0.00 C ATOM 1063 CG ASN D 40 2.806 -9.074 0.428 1.00 0.00 C ATOM 1064 OD1 ASN D 40 1.711 -8.964 1.149 1.00 0.00 O flip ATOM 1065 ND2 ASN D 40 3.916 -9.206 0.930 1.00 0.00 N flip ATOM 0 H ASN D 40 0.130 -8.374 -0.452 1.00 0.00 H new ATOM 0 HA ASN D 40 1.407 -10.491 -2.140 1.00 0.00 H new ATOM 0 HB2 ASN D 40 3.417 -9.504 -1.581 1.00 0.00 H new ATOM 0 HB3 ASN D 40 2.495 -8.023 -1.414 1.00 0.00 H new ATOM 0 HD21 ASN D 40 4.739 -9.288 0.333 1.00 0.00 H new ATOM 0 HD22 ASN D 40 4.017 -9.234 1.945 1.00 0.00 H new ATOM 1072 N LYS D 41 -0.312 -10.392 0.006 1.00 0.00 N ATOM 1073 CA LYS D 41 -1.070 -10.530 1.109 1.00 0.00 C ATOM 1074 C LYS D 41 -0.816 -11.573 2.080 1.00 0.00 C ATOM 1075 O LYS D 41 -0.842 -12.775 1.821 1.00 0.00 O ATOM 1076 CB LYS D 41 -2.305 -10.976 0.489 1.00 0.00 C ATOM 1077 CG LYS D 41 -2.863 -9.913 -0.344 1.00 0.00 C ATOM 1078 CD LYS D 41 -2.507 -10.032 -1.784 1.00 0.00 C ATOM 1079 CE LYS D 41 -3.371 -9.021 -2.523 1.00 0.00 C ATOM 1080 NZ LYS D 41 -3.992 -9.659 -3.719 1.00 0.00 N ATOM 0 H LYS D 41 -0.869 -10.164 -0.818 1.00 0.00 H new ATOM 0 HA LYS D 41 -0.959 -9.609 1.682 1.00 0.00 H new ATOM 0 HB2 LYS D 41 -2.117 -11.862 -0.117 1.00 0.00 H new ATOM 0 HB3 LYS D 41 -3.024 -11.262 1.257 1.00 0.00 H new ATOM 0 HG2 LYS D 41 -3.949 -9.918 -0.246 1.00 0.00 H new ATOM 0 HG3 LYS D 41 -2.514 -8.950 0.029 1.00 0.00 H new ATOM 0 HD2 LYS D 41 -1.448 -9.827 -1.941 1.00 0.00 H new ATOM 0 HD3 LYS D 41 -2.693 -11.042 -2.148 1.00 0.00 H new ATOM 0 HE2 LYS D 41 -4.147 -8.640 -1.860 1.00 0.00 H new ATOM 0 HE3 LYS D 41 -2.766 -8.168 -2.829 1.00 0.00 H new ATOM 0 HZ1 LYS D 41 -4.580 -8.962 -4.218 1.00 0.00 H new ATOM 0 HZ2 LYS D 41 -3.245 -10.002 -4.357 1.00 0.00 H new ATOM 0 HZ3 LYS D 41 -4.584 -10.459 -3.418 1.00 0.00 H new ATOM 1094 N PRO D 42 -0.667 -11.044 3.280 1.00 0.00 N ATOM 1095 CA PRO D 42 -0.463 -11.750 4.480 1.00 0.00 C ATOM 1096 C PRO D 42 -0.072 -13.120 4.106 1.00 0.00 C ATOM 1097 O PRO D 42 -0.444 -14.169 4.632 1.00 0.00 O ATOM 1098 CB PRO D 42 -1.773 -11.362 5.084 1.00 0.00 C ATOM 1099 CG PRO D 42 -1.766 -9.843 4.779 1.00 0.00 C ATOM 1100 CD PRO D 42 -0.738 -9.659 3.679 1.00 0.00 C ATOM 0 HA PRO D 42 0.325 -11.574 5.212 1.00 0.00 H new ATOM 0 HB2 PRO D 42 -2.615 -11.877 4.621 1.00 0.00 H new ATOM 0 HB3 PRO D 42 -1.819 -11.573 6.152 1.00 0.00 H new ATOM 0 HG2 PRO D 42 -2.750 -9.502 4.458 1.00 0.00 H new ATOM 0 HG3 PRO D 42 -1.502 -9.265 5.665 1.00 0.00 H new ATOM 0 HD2 PRO D 42 -1.075 -8.998 2.881 1.00 0.00 H new ATOM 0 HD3 PRO D 42 0.212 -9.265 4.039 1.00 0.00 H new ATOM 1108 N SER D 43 0.801 -12.934 3.152 1.00 0.00 N ATOM 1109 CA SER D 43 1.559 -13.897 2.454 1.00 0.00 C ATOM 1110 C SER D 43 2.937 -13.390 2.675 1.00 0.00 C ATOM 1111 O SER D 43 3.828 -13.494 1.834 1.00 0.00 O ATOM 1112 CB SER D 43 1.255 -13.833 0.975 1.00 0.00 C ATOM 1113 OG SER D 43 0.297 -14.824 0.630 1.00 0.00 O ATOM 0 H SER D 43 1.009 -11.992 2.820 1.00 0.00 H new ATOM 0 HA SER D 43 1.377 -14.922 2.776 1.00 0.00 H new ATOM 0 HB2 SER D 43 0.876 -12.844 0.716 1.00 0.00 H new ATOM 0 HB3 SER D 43 2.169 -13.984 0.401 1.00 0.00 H new ATOM 0 HG SER D 43 -0.592 -14.538 0.928 1.00 0.00 H new ATOM 1119 N LYS D 44 3.003 -12.735 3.818 1.00 0.00 N ATOM 1120 CA LYS D 44 4.148 -11.999 4.275 1.00 0.00 C ATOM 1121 C LYS D 44 5.412 -12.802 4.120 1.00 0.00 C ATOM 1122 O LYS D 44 5.809 -13.602 4.967 1.00 0.00 O ATOM 1123 CB LYS D 44 3.929 -11.755 5.765 1.00 0.00 C ATOM 1124 CG LYS D 44 2.500 -11.285 5.943 1.00 0.00 C ATOM 1125 CD LYS D 44 2.423 -10.171 6.964 1.00 0.00 C ATOM 1126 CE LYS D 44 2.683 -8.847 6.260 1.00 0.00 C ATOM 1127 NZ LYS D 44 3.570 -7.997 7.103 1.00 0.00 N ATOM 0 H LYS D 44 2.223 -12.705 4.475 1.00 0.00 H new ATOM 0 HA LYS D 44 4.253 -11.080 3.699 1.00 0.00 H new ATOM 0 HB2 LYS D 44 4.106 -12.668 6.333 1.00 0.00 H new ATOM 0 HB3 LYS D 44 4.628 -11.007 6.138 1.00 0.00 H new ATOM 0 HG2 LYS D 44 2.105 -10.937 4.988 1.00 0.00 H new ATOM 0 HG3 LYS D 44 1.875 -12.120 6.261 1.00 0.00 H new ATOM 0 HD2 LYS D 44 1.442 -10.160 7.439 1.00 0.00 H new ATOM 0 HD3 LYS D 44 3.158 -10.330 7.753 1.00 0.00 H new ATOM 0 HE2 LYS D 44 3.148 -9.025 5.290 1.00 0.00 H new ATOM 0 HE3 LYS D 44 1.741 -8.332 6.072 1.00 0.00 H new ATOM 0 HZ1 LYS D 44 4.168 -7.406 6.491 1.00 0.00 H new ATOM 0 HZ2 LYS D 44 2.989 -7.387 7.713 1.00 0.00 H new ATOM 0 HZ3 LYS D 44 4.173 -8.604 7.694 1.00 0.00 H new ATOM 1141 N PRO D 45 6.044 -12.531 3.014 1.00 0.00 N ATOM 1142 CA PRO D 45 7.328 -13.138 2.602 1.00 0.00 C ATOM 1143 C PRO D 45 8.454 -12.360 3.222 1.00 0.00 C ATOM 1144 O PRO D 45 9.334 -12.895 3.896 1.00 0.00 O ATOM 1145 CB PRO D 45 7.367 -12.937 1.088 1.00 0.00 C ATOM 1146 CG PRO D 45 6.308 -11.933 0.745 1.00 0.00 C ATOM 1147 CD PRO D 45 5.568 -11.561 2.020 1.00 0.00 C ATOM 0 HA PRO D 45 7.420 -14.183 2.898 1.00 0.00 H new ATOM 0 HB2 PRO D 45 8.349 -12.583 0.772 1.00 0.00 H new ATOM 0 HB3 PRO D 45 7.186 -13.879 0.570 1.00 0.00 H new ATOM 0 HG2 PRO D 45 6.757 -11.047 0.295 1.00 0.00 H new ATOM 0 HG3 PRO D 45 5.616 -12.347 0.012 1.00 0.00 H new ATOM 0 HD2 PRO D 45 5.790 -10.538 2.325 1.00 0.00 H new ATOM 0 HD3 PRO D 45 4.488 -11.626 1.886 1.00 0.00 H new ATOM 1155 N LYS D 46 8.356 -11.064 3.008 1.00 0.00 N ATOM 1156 CA LYS D 46 9.293 -10.132 3.553 1.00 0.00 C ATOM 1157 C LYS D 46 8.651 -9.598 4.795 1.00 0.00 C ATOM 1158 O LYS D 46 9.296 -9.242 5.780 1.00 0.00 O ATOM 1159 CB LYS D 46 9.585 -8.990 2.574 1.00 0.00 C ATOM 1160 CG LYS D 46 8.403 -8.737 1.605 1.00 0.00 C ATOM 1161 CD LYS D 46 7.644 -7.459 1.983 1.00 0.00 C ATOM 1162 CE LYS D 46 6.151 -7.761 2.124 1.00 0.00 C ATOM 1163 NZ LYS D 46 5.362 -6.534 1.820 1.00 0.00 N ATOM 0 H LYS D 46 7.618 -10.637 2.448 1.00 0.00 H new ATOM 0 HA LYS D 46 10.249 -10.614 3.757 1.00 0.00 H new ATOM 0 HB2 LYS D 46 9.796 -8.079 3.133 1.00 0.00 H new ATOM 0 HB3 LYS D 46 10.481 -9.226 1.999 1.00 0.00 H new ATOM 0 HG2 LYS D 46 8.777 -8.654 0.584 1.00 0.00 H new ATOM 0 HG3 LYS D 46 7.722 -9.588 1.627 1.00 0.00 H new ATOM 0 HD2 LYS D 46 8.033 -7.059 2.919 1.00 0.00 H new ATOM 0 HD3 LYS D 46 7.799 -6.695 1.221 1.00 0.00 H new ATOM 0 HE2 LYS D 46 5.867 -8.566 1.446 1.00 0.00 H new ATOM 0 HE3 LYS D 46 5.933 -8.104 3.135 1.00 0.00 H new ATOM 0 HZ1 LYS D 46 4.795 -6.271 2.651 1.00 0.00 H new ATOM 0 HZ2 LYS D 46 6.009 -5.755 1.582 1.00 0.00 H new ATOM 0 HZ3 LYS D 46 4.731 -6.718 1.014 1.00 0.00 H new ATOM 1177 N THR D 47 7.339 -9.581 4.707 1.00 0.00 N ATOM 1178 CA THR D 47 6.503 -9.131 5.783 1.00 0.00 C ATOM 1179 C THR D 47 6.742 -7.684 5.985 1.00 0.00 C ATOM 1180 O THR D 47 6.269 -7.056 6.931 1.00 0.00 O ATOM 1181 CB THR D 47 6.806 -9.933 7.028 1.00 0.00 C ATOM 1182 OG1 THR D 47 8.011 -9.465 7.617 1.00 0.00 O ATOM 1183 CG2 THR D 47 6.947 -11.409 6.643 1.00 0.00 C ATOM 0 H THR D 47 6.825 -9.882 3.879 1.00 0.00 H new ATOM 0 HA THR D 47 5.449 -9.280 5.548 1.00 0.00 H new ATOM 0 HB THR D 47 5.997 -9.820 7.750 1.00 0.00 H new ATOM 0 HG1 THR D 47 8.587 -9.082 6.923 1.00 0.00 H new ATOM 0 HG21 THR D 47 7.166 -11.998 7.534 1.00 0.00 H new ATOM 0 HG22 THR D 47 6.016 -11.759 6.196 1.00 0.00 H new ATOM 0 HG23 THR D 47 7.759 -11.522 5.925 1.00 0.00 H new ATOM 1191 N ASN D 48 7.453 -7.166 5.027 1.00 0.00 N ATOM 1192 CA ASN D 48 7.749 -5.761 5.007 1.00 0.00 C ATOM 1193 C ASN D 48 8.111 -5.292 6.413 1.00 0.00 C ATOM 1194 O ASN D 48 9.011 -5.877 6.993 1.00 0.00 O ATOM 1195 CB ASN D 48 6.497 -5.058 4.486 1.00 0.00 C ATOM 1196 CG ASN D 48 5.281 -5.523 5.290 1.00 0.00 C ATOM 1197 OD1 ASN D 48 4.535 -6.484 4.818 1.00 0.00 O flip ATOM 1198 ND2 ASN D 48 5.012 -5.017 6.378 1.00 0.00 N flip ATOM 1199 OXT ASN D 48 7.484 -4.371 6.895 1.00 0.00 O ATOM 0 H ASN D 48 7.840 -7.696 4.246 1.00 0.00 H new ATOM 0 HA ASN D 48 8.600 -5.533 4.365 1.00 0.00 H new ATOM 0 HB2 ASN D 48 6.611 -3.977 4.571 1.00 0.00 H new ATOM 0 HB3 ASN D 48 6.355 -5.281 3.429 1.00 0.00 H new ATOM 0 HD21 ASN D 48 5.594 -4.266 6.749 1.00 0.00 H new ATOM 0 HD22 ASN D 48 4.207 -5.349 6.910 1.00 0.00 H new