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= -29.1! C(o=-37!,f=-30!) USER MOD Set 1.2: D 48 ASN :FLIP amide:sc= -0.371 F(o=-34!,f=-30) USER MOD Set 2.1: C 28 ASN :FLIP amide:sc= -30.2! C(o=-54!,f=-47!) USER MOD Set 2.2: C 32 LYS NZ :NH3+ 155:sc= -15! (180deg=-14.6!) USER MOD Set 2.3: C 36 ASN :FLIP amide:sc= -1.65! C(o=-59!,f=-47!) USER MOD Single : C 26 GLN :FLIP amide:sc= -17.3! C(o=-27!,f=-17!) USER MOD Single : C 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 31 SER OG : rot 76:sc= 0.736 USER MOD Single : C 34 LYS NZ :NH3+ -131:sc= -1.78! (180deg=-3.54!) USER MOD Single : C 35 THR OG1 : rot -20:sc= -0.479! USER MOD Single : D 38 GLN :FLIP amide:sc= -18! C(o=-27!,f=-18!) USER MOD Single : D 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : D 43 SER OG : rot 70:sc= 0.625 USER MOD Single : D 44 LYS NZ :NH3+ -149:sc= -1.53! (180deg=-3.74!) USER MOD Single : D 46 LYS NZ :NH3+ -131:sc= -1.53! (180deg=-3.59!) USER MOD Single : D 47 THR OG1 : rot -72:sc= 0.138! USER MOD ----------------------------------------------------------------- ATOM 809 N GLY C 25 -7.384 10.410 -1.307 1.00 0.00 N ATOM 810 CA GLY C 25 -6.006 10.147 -0.804 1.00 0.00 C ATOM 811 C GLY C 25 -5.840 8.692 -0.461 1.00 0.00 C ATOM 812 O GLY C 25 -6.794 7.979 -0.151 1.00 0.00 O ATOM 0 HA2 GLY C 25 -5.275 10.434 -1.560 1.00 0.00 H new ATOM 0 HA3 GLY C 25 -5.811 10.759 0.077 1.00 0.00 H new ATOM 818 N GLN C 26 -4.599 8.264 -0.574 1.00 0.00 N ATOM 819 CA GLN C 26 -4.236 6.941 -0.348 1.00 0.00 C ATOM 820 C GLN C 26 -3.265 6.729 0.854 1.00 0.00 C ATOM 821 O GLN C 26 -3.643 6.041 1.782 1.00 0.00 O ATOM 822 CB GLN C 26 -3.801 6.443 -1.711 1.00 0.00 C ATOM 823 CG GLN C 26 -3.026 7.466 -2.426 1.00 0.00 C ATOM 824 CD GLN C 26 -3.968 8.558 -2.824 1.00 0.00 C ATOM 825 OE1 GLN C 26 -3.563 9.752 -2.725 1.00 0.00 O flip ATOM 826 NE2 GLN C 26 -5.108 8.305 -3.214 1.00 0.00 N flip ATOM 0 H GLN C 26 -3.819 8.868 -0.834 1.00 0.00 H new ATOM 0 HA GLN C 26 -5.056 6.325 0.021 1.00 0.00 H new ATOM 0 HB2 GLN C 26 -3.200 5.541 -1.597 1.00 0.00 H new ATOM 0 HB3 GLN C 26 -4.678 6.170 -2.298 1.00 0.00 H new ATOM 0 HG2 GLN C 26 -2.233 7.859 -1.790 1.00 0.00 H new ATOM 0 HG3 GLN C 26 -2.546 7.036 -3.305 1.00 0.00 H new ATOM 0 HE21 GLN C 26 -5.418 7.336 -3.288 1.00 0.00 H new ATOM 0 HE22 GLN C 26 -5.742 9.064 -3.463 1.00 0.00 H new ATOM 835 N TRP C 27 -2.022 7.243 0.834 1.00 0.00 N ATOM 836 CA TRP C 27 -1.028 6.975 1.933 1.00 0.00 C ATOM 837 C TRP C 27 -0.200 8.153 2.305 1.00 0.00 C ATOM 838 O TRP C 27 0.040 8.504 3.460 1.00 0.00 O ATOM 839 CB TRP C 27 -0.024 6.007 1.366 1.00 0.00 C ATOM 840 CG TRP C 27 -0.373 5.903 -0.016 1.00 0.00 C ATOM 841 CD1 TRP C 27 -1.486 5.496 -0.474 1.00 0.00 C ATOM 842 CD2 TRP C 27 0.339 6.302 -1.109 1.00 0.00 C ATOM 843 NE1 TRP C 27 -1.531 5.769 -1.778 1.00 0.00 N ATOM 844 CE2 TRP C 27 -0.441 6.221 -2.210 1.00 0.00 C ATOM 845 CE3 TRP C 27 1.532 6.737 -1.231 1.00 0.00 C ATOM 846 CZ2 TRP C 27 -0.053 6.592 -3.399 1.00 0.00 C ATOM 847 CZ3 TRP C 27 1.986 7.122 -2.450 1.00 0.00 C ATOM 848 CH2 TRP C 27 1.159 7.055 -3.532 1.00 0.00 C ATOM 0 H TRP C 27 -1.668 7.841 0.087 1.00 0.00 H new ATOM 0 HA TRP C 27 -1.599 6.644 2.800 1.00 0.00 H new ATOM 0 HB2 TRP C 27 0.995 6.372 1.492 1.00 0.00 H new ATOM 0 HB3 TRP C 27 -0.080 5.039 1.864 1.00 0.00 H new ATOM 0 HD1 TRP C 27 -2.264 5.011 0.097 1.00 0.00 H new ATOM 0 HE1 TRP C 27 -2.357 5.627 -2.359 1.00 0.00 H new ATOM 0 HE3 TRP C 27 2.178 6.799 -0.368 1.00 0.00 H new ATOM 0 HZ2 TRP C 27 -0.716 6.518 -4.248 1.00 0.00 H new ATOM 0 HZ3 TRP C 27 2.999 7.480 -2.563 1.00 0.00 H new ATOM 0 HH2 TRP C 27 1.508 7.385 -4.499 1.00 0.00 H new ATOM 859 N ASN C 28 0.308 8.630 1.235 1.00 0.00 N ATOM 860 CA ASN C 28 1.263 9.687 1.161 1.00 0.00 C ATOM 861 C ASN C 28 0.862 10.395 -0.089 1.00 0.00 C ATOM 862 O ASN C 28 1.613 10.700 -1.023 1.00 0.00 O ATOM 863 CB ASN C 28 2.514 8.918 0.931 1.00 0.00 C ATOM 864 CG ASN C 28 2.757 8.928 -0.548 1.00 0.00 C ATOM 865 OD1 ASN C 28 1.663 8.838 -1.277 1.00 0.00 O flip ATOM 866 ND2 ASN C 28 3.882 9.015 -1.042 1.00 0.00 N flip ATOM 0 H ASN C 28 0.054 8.271 0.315 1.00 0.00 H new ATOM 0 HA ASN C 28 1.349 10.382 1.996 1.00 0.00 H new ATOM 0 HB2 ASN C 28 3.350 9.370 1.464 1.00 0.00 H new ATOM 0 HB3 ASN C 28 2.415 7.897 1.300 1.00 0.00 H new ATOM 0 HD21 ASN C 28 4.701 9.083 -0.437 1.00 0.00 H new ATOM 0 HD22 ASN C 28 3.995 9.019 -2.056 1.00 0.00 H new ATOM 873 N LYS C 29 -0.364 10.288 -0.152 1.00 0.00 N ATOM 874 CA LYS C 29 -1.121 10.426 -1.258 1.00 0.00 C ATOM 875 C LYS C 29 -0.846 11.457 -2.239 1.00 0.00 C ATOM 876 O LYS C 29 -0.868 12.662 -1.989 1.00 0.00 O ATOM 877 CB LYS C 29 -2.350 10.895 -0.641 1.00 0.00 C ATOM 878 CG LYS C 29 -2.927 9.842 0.195 1.00 0.00 C ATOM 879 CD LYS C 29 -2.572 9.955 1.636 1.00 0.00 C ATOM 880 CE LYS C 29 -3.451 8.953 2.371 1.00 0.00 C ATOM 881 NZ LYS C 29 -4.075 9.601 3.559 1.00 0.00 N ATOM 0 H LYS C 29 -0.924 10.076 0.674 1.00 0.00 H new ATOM 0 HA LYS C 29 -1.027 9.499 -1.824 1.00 0.00 H new ATOM 0 HB2 LYS C 29 -2.148 11.780 -0.037 1.00 0.00 H new ATOM 0 HB3 LYS C 29 -3.063 11.190 -1.411 1.00 0.00 H new ATOM 0 HG2 LYS C 29 -4.012 9.866 0.095 1.00 0.00 H new ATOM 0 HG3 LYS C 29 -2.594 8.873 -0.176 1.00 0.00 H new ATOM 0 HD2 LYS C 29 -1.516 9.736 1.795 1.00 0.00 H new ATOM 0 HD3 LYS C 29 -2.746 10.967 2.001 1.00 0.00 H new ATOM 0 HE2 LYS C 29 -4.225 8.577 1.703 1.00 0.00 H new ATOM 0 HE3 LYS C 29 -2.856 8.095 2.684 1.00 0.00 H new ATOM 0 HZ1 LYS C 29 -4.674 8.911 4.056 1.00 0.00 H new ATOM 0 HZ2 LYS C 29 -3.330 9.939 4.201 1.00 0.00 H new ATOM 0 HZ3 LYS C 29 -4.657 10.405 3.250 1.00 0.00 H new ATOM 895 N PRO C 30 -0.684 10.916 -3.435 1.00 0.00 N ATOM 896 CA PRO C 30 -0.456 11.611 -4.641 1.00 0.00 C ATOM 897 C PRO C 30 -0.067 12.980 -4.265 1.00 0.00 C ATOM 898 O PRO C 30 -0.430 14.029 -4.798 1.00 0.00 O ATOM 899 CB PRO C 30 -1.765 11.227 -5.255 1.00 0.00 C ATOM 900 CG PRO C 30 -1.782 9.711 -4.931 1.00 0.00 C ATOM 901 CD PRO C 30 -0.761 9.528 -3.822 1.00 0.00 C ATOM 0 HA PRO C 30 0.340 11.425 -5.362 1.00 0.00 H new ATOM 0 HB2 PRO C 30 -2.606 11.758 -4.809 1.00 0.00 H new ATOM 0 HB3 PRO C 30 -1.796 11.424 -6.327 1.00 0.00 H new ATOM 0 HG2 PRO C 30 -2.773 9.388 -4.611 1.00 0.00 H new ATOM 0 HG3 PRO C 30 -1.521 9.118 -5.808 1.00 0.00 H new ATOM 0 HD2 PRO C 30 -1.107 8.876 -3.020 1.00 0.00 H new ATOM 0 HD3 PRO C 30 0.189 9.125 -4.173 1.00 0.00 H new ATOM 909 N SER C 31 0.786 12.795 -3.291 1.00 0.00 N ATOM 910 CA SER C 31 1.524 13.759 -2.577 1.00 0.00 C ATOM 911 C SER C 31 2.902 13.247 -2.735 1.00 0.00 C ATOM 912 O SER C 31 3.758 13.373 -1.863 1.00 0.00 O ATOM 913 CB SER C 31 1.174 13.712 -1.109 1.00 0.00 C ATOM 914 OG SER C 31 0.157 14.661 -0.818 1.00 0.00 O ATOM 0 H SER C 31 0.990 11.854 -2.956 1.00 0.00 H new ATOM 0 HA SER C 31 1.355 14.779 -2.921 1.00 0.00 H new ATOM 0 HB2 SER C 31 0.836 12.711 -0.840 1.00 0.00 H new ATOM 0 HB3 SER C 31 2.060 13.921 -0.509 1.00 0.00 H new ATOM 0 HG SER C 31 -0.706 14.325 -1.139 1.00 0.00 H new ATOM 920 N LYS C 32 3.017 12.574 -3.861 1.00 0.00 N ATOM 921 CA LYS C 32 4.185 11.839 -4.252 1.00 0.00 C ATOM 922 C LYS C 32 5.413 12.685 -4.036 1.00 0.00 C ATOM 923 O LYS C 32 5.852 13.459 -4.886 1.00 0.00 O ATOM 924 CB LYS C 32 4.010 11.577 -5.748 1.00 0.00 C ATOM 925 CG LYS C 32 2.594 11.056 -5.953 1.00 0.00 C ATOM 926 CD LYS C 32 2.622 9.768 -6.743 1.00 0.00 C ATOM 927 CE LYS C 32 3.311 8.699 -5.900 1.00 0.00 C ATOM 928 NZ LYS C 32 4.659 8.412 -6.465 1.00 0.00 N ATOM 0 H LYS C 32 2.266 12.527 -4.550 1.00 0.00 H new ATOM 0 HA LYS C 32 4.301 10.919 -3.679 1.00 0.00 H new ATOM 0 HB2 LYS C 32 4.170 12.491 -6.320 1.00 0.00 H new ATOM 0 HB3 LYS C 32 4.742 10.850 -6.099 1.00 0.00 H new ATOM 0 HG2 LYS C 32 2.117 10.889 -4.987 1.00 0.00 H new ATOM 0 HG3 LYS C 32 1.997 11.801 -6.479 1.00 0.00 H new ATOM 0 HD2 LYS C 32 1.609 9.456 -6.996 1.00 0.00 H new ATOM 0 HD3 LYS C 32 3.155 9.911 -7.683 1.00 0.00 H new ATOM 0 HE2 LYS C 32 3.402 9.038 -4.868 1.00 0.00 H new ATOM 0 HE3 LYS C 32 2.710 7.790 -5.885 1.00 0.00 H new ATOM 0 HZ1 LYS C 32 5.277 8.040 -5.716 1.00 0.00 H new ATOM 0 HZ2 LYS C 32 4.574 7.707 -7.225 1.00 0.00 H new ATOM 0 HZ3 LYS C 32 5.068 9.288 -6.849 1.00 0.00 H new ATOM 942 N PRO C 33 5.945 12.516 -2.847 1.00 0.00 N ATOM 943 CA PRO C 33 7.157 13.221 -2.348 1.00 0.00 C ATOM 944 C PRO C 33 8.393 12.579 -2.925 1.00 0.00 C ATOM 945 O PRO C 33 9.139 13.198 -3.684 1.00 0.00 O ATOM 946 CB PRO C 33 7.120 13.012 -0.826 1.00 0.00 C ATOM 947 CG PRO C 33 5.875 12.236 -0.529 1.00 0.00 C ATOM 948 CD PRO C 33 5.430 11.589 -1.831 1.00 0.00 C ATOM 0 HA PRO C 33 7.176 14.275 -2.625 1.00 0.00 H new ATOM 0 HB2 PRO C 33 8.004 12.470 -0.488 1.00 0.00 H new ATOM 0 HB3 PRO C 33 7.114 13.969 -0.304 1.00 0.00 H new ATOM 0 HG2 PRO C 33 6.065 11.479 0.232 1.00 0.00 H new ATOM 0 HG3 PRO C 33 5.096 12.892 -0.139 1.00 0.00 H new ATOM 0 HD2 PRO C 33 5.846 10.588 -1.948 1.00 0.00 H new ATOM 0 HD3 PRO C 33 4.346 11.492 -1.885 1.00 0.00 H new ATOM 956 N LYS C 34 8.554 11.297 -2.625 1.00 0.00 N ATOM 957 CA LYS C 34 9.644 10.555 -3.194 1.00 0.00 C ATOM 958 C LYS C 34 9.083 10.034 -4.464 1.00 0.00 C ATOM 959 O LYS C 34 9.761 9.771 -5.457 1.00 0.00 O ATOM 960 CB LYS C 34 10.084 9.378 -2.328 1.00 0.00 C ATOM 961 CG LYS C 34 8.904 8.791 -1.539 1.00 0.00 C ATOM 962 CD LYS C 34 8.443 9.701 -0.392 1.00 0.00 C ATOM 963 CE LYS C 34 9.551 10.661 0.055 1.00 0.00 C ATOM 964 NZ LYS C 34 9.063 11.479 1.201 1.00 0.00 N ATOM 0 H LYS C 34 7.948 10.766 -2.000 1.00 0.00 H new ATOM 0 HA LYS C 34 10.527 11.185 -3.306 1.00 0.00 H new ATOM 0 HB2 LYS C 34 10.523 8.605 -2.958 1.00 0.00 H new ATOM 0 HB3 LYS C 34 10.860 9.704 -1.636 1.00 0.00 H new ATOM 0 HG2 LYS C 34 8.069 8.619 -2.218 1.00 0.00 H new ATOM 0 HG3 LYS C 34 9.191 7.821 -1.134 1.00 0.00 H new ATOM 0 HD2 LYS C 34 7.572 10.274 -0.711 1.00 0.00 H new ATOM 0 HD3 LYS C 34 8.130 9.089 0.454 1.00 0.00 H new ATOM 0 HE2 LYS C 34 10.439 10.099 0.346 1.00 0.00 H new ATOM 0 HE3 LYS C 34 9.841 11.309 -0.772 1.00 0.00 H new ATOM 0 HZ1 LYS C 34 9.264 12.483 1.021 1.00 0.00 H new ATOM 0 HZ2 LYS C 34 8.038 11.345 1.311 1.00 0.00 H new ATOM 0 HZ3 LYS C 34 9.547 11.180 2.072 1.00 0.00 H new ATOM 978 N THR C 35 7.783 9.928 -4.363 1.00 0.00 N ATOM 979 CA THR C 35 6.938 9.483 -5.414 1.00 0.00 C ATOM 980 C THR C 35 7.109 8.019 -5.613 1.00 0.00 C ATOM 981 O THR C 35 6.788 7.449 -6.656 1.00 0.00 O ATOM 982 CB THR C 35 7.212 10.272 -6.666 1.00 0.00 C ATOM 983 OG1 THR C 35 8.461 9.887 -7.222 1.00 0.00 O ATOM 984 CG2 THR C 35 7.227 11.760 -6.310 1.00 0.00 C ATOM 0 H THR C 35 7.276 10.161 -3.509 1.00 0.00 H new ATOM 0 HA THR C 35 5.894 9.655 -5.150 1.00 0.00 H new ATOM 0 HB THR C 35 6.435 10.077 -7.405 1.00 0.00 H new ATOM 0 HG1 THR C 35 9.008 9.458 -6.531 1.00 0.00 H new ATOM 0 HG21 THR C 35 7.425 12.347 -7.207 1.00 0.00 H new ATOM 0 HG22 THR C 35 6.260 12.045 -5.896 1.00 0.00 H new ATOM 0 HG23 THR C 35 8.007 11.950 -5.573 1.00 0.00 H new ATOM 992 N ASN C 36 7.574 7.426 -4.555 1.00 0.00 N ATOM 993 CA ASN C 36 7.758 6.004 -4.519 1.00 0.00 C ATOM 994 C ASN C 36 8.096 5.489 -5.914 1.00 0.00 C ATOM 995 O ASN C 36 9.163 5.821 -6.400 1.00 0.00 O ATOM 996 CB ASN C 36 6.453 5.397 -4.015 1.00 0.00 C ATOM 997 CG ASN C 36 5.721 6.415 -3.146 1.00 0.00 C ATOM 998 OD1 ASN C 36 5.236 7.495 -3.694 1.00 0.00 O flip ATOM 999 ND2 ASN C 36 5.590 6.226 -1.939 1.00 0.00 N flip ATOM 1000 OXT ASN C 36 7.280 4.786 -6.482 1.00 0.00 O ATOM 0 H ASN C 36 7.836 7.910 -3.696 1.00 0.00 H new ATOM 0 HA ASN C 36 8.582 5.728 -3.861 1.00 0.00 H new ATOM 0 HB2 ASN C 36 5.826 5.105 -4.857 1.00 0.00 H new ATOM 0 HB3 ASN C 36 6.658 4.493 -3.441 1.00 0.00 H new ATOM 0 HD21 ASN C 36 5.969 5.381 -1.511 1.00 0.00 H new ATOM 0 HD22 ASN C 36 5.102 6.914 -1.365 1.00 0.00 H new ATOM 1008 N GLY D 37 -7.128 -10.567 1.187 1.00 0.00 N ATOM 1009 CA GLY D 37 -5.748 -10.275 0.707 1.00 0.00 C ATOM 1010 C GLY D 37 -5.615 -8.820 0.345 1.00 0.00 C ATOM 1011 O GLY D 37 -6.585 -8.137 0.016 1.00 0.00 O ATOM 0 HA2 GLY D 37 -5.025 -10.531 1.481 1.00 0.00 H new ATOM 0 HA3 GLY D 37 -5.519 -10.894 -0.160 1.00 0.00 H new ATOM 1017 N GLN D 38 -4.385 -8.357 0.461 1.00 0.00 N ATOM 1018 CA GLN D 38 -4.057 -7.027 0.217 1.00 0.00 C ATOM 1019 C GLN D 38 -3.077 -6.812 -0.979 1.00 0.00 C ATOM 1020 O GLN D 38 -3.464 -6.159 -1.927 1.00 0.00 O ATOM 1021 CB GLN D 38 -3.649 -6.494 1.578 1.00 0.00 C ATOM 1022 CG GLN D 38 -2.864 -7.493 2.314 1.00 0.00 C ATOM 1023 CD GLN D 38 -3.790 -8.597 2.718 1.00 0.00 C ATOM 1024 OE1 GLN D 38 -3.358 -9.785 2.650 1.00 0.00 O flip ATOM 1025 NE2 GLN D 38 -4.940 -8.362 3.088 1.00 0.00 N flip ATOM 0 H GLN D 38 -3.591 -8.935 0.736 1.00 0.00 H new ATOM 0 HA GLN D 38 -4.890 -6.439 -0.169 1.00 0.00 H new ATOM 0 HB2 GLN D 38 -3.064 -5.582 1.456 1.00 0.00 H new ATOM 0 HB3 GLN D 38 -4.537 -6.228 2.151 1.00 0.00 H new ATOM 0 HG2 GLN D 38 -2.058 -7.880 1.691 1.00 0.00 H new ATOM 0 HG3 GLN D 38 -2.400 -7.043 3.192 1.00 0.00 H new ATOM 0 HE21 GLN D 38 -5.273 -7.399 3.137 1.00 0.00 H new ATOM 0 HE22 GLN D 38 -5.560 -9.130 3.345 1.00 0.00 H new ATOM 1034 N TRP D 39 -1.818 -7.284 -0.929 1.00 0.00 N ATOM 1035 CA TRP D 39 -0.815 -7.011 -2.017 1.00 0.00 C ATOM 1036 C TRP D 39 0.038 -8.179 -2.363 1.00 0.00 C ATOM 1037 O TRP D 39 0.302 -8.538 -3.510 1.00 0.00 O ATOM 1038 CB TRP D 39 0.161 -6.017 -1.451 1.00 0.00 C ATOM 1039 CG TRP D 39 -0.205 -5.907 -0.077 1.00 0.00 C ATOM 1040 CD1 TRP D 39 -1.332 -5.523 0.367 1.00 0.00 C ATOM 1041 CD2 TRP D 39 0.506 -6.278 1.026 1.00 0.00 C ATOM 1042 NE1 TRP D 39 -1.383 -5.785 1.671 1.00 0.00 N ATOM 1043 CE2 TRP D 39 -0.285 -6.206 2.119 1.00 0.00 C ATOM 1044 CE3 TRP D 39 1.706 -6.682 1.162 1.00 0.00 C ATOM 1045 CZ2 TRP D 39 0.102 -6.554 3.315 1.00 0.00 C ATOM 1046 CZ3 TRP D 39 2.161 -7.042 2.384 1.00 0.00 C ATOM 1047 CH2 TRP D 39 1.329 -6.986 3.460 1.00 0.00 C ATOM 0 H TRP D 39 -1.457 -7.852 -0.162 1.00 0.00 H new ATOM 0 HA TRP D 39 -1.379 -6.701 -2.896 1.00 0.00 H new ATOM 0 HB2 TRP D 39 1.189 -6.361 -1.562 1.00 0.00 H new ATOM 0 HB3 TRP D 39 0.090 -5.056 -1.960 1.00 0.00 H new ATOM 0 HD1 TRP D 39 -2.116 -5.062 -0.215 1.00 0.00 H new ATOM 0 HE1 TRP D 39 -2.218 -5.659 2.243 1.00 0.00 H new ATOM 0 HE3 TRP D 39 2.359 -6.737 0.304 1.00 0.00 H new ATOM 0 HZ2 TRP D 39 -0.569 -6.488 4.159 1.00 0.00 H new ATOM 0 HZ3 TRP D 39 3.182 -7.373 2.506 1.00 0.00 H new ATOM 0 HH2 TRP D 39 1.681 -7.298 4.432 1.00 0.00 H new ATOM 1058 N ASN D 40 0.536 -8.641 -1.280 1.00 0.00 N ATOM 1059 CA ASN D 40 1.506 -9.683 -1.184 1.00 0.00 C ATOM 1060 C ASN D 40 1.102 -10.389 0.068 1.00 0.00 C ATOM 1061 O ASN D 40 1.847 -10.679 1.010 1.00 0.00 O ATOM 1062 CB ASN D 40 2.740 -8.886 -0.945 1.00 0.00 C ATOM 1063 CG ASN D 40 2.965 -8.874 0.538 1.00 0.00 C ATOM 1064 OD1 ASN D 40 1.862 -8.803 1.257 1.00 0.00 O flip ATOM 1065 ND2 ASN D 40 4.085 -8.927 1.045 1.00 0.00 N flip ATOM 0 H ASN D 40 0.262 -8.280 -0.366 1.00 0.00 H new ATOM 0 HA ASN D 40 1.614 -10.386 -2.010 1.00 0.00 H new ATOM 0 HB2 ASN D 40 3.592 -9.327 -1.462 1.00 0.00 H new ATOM 0 HB3 ASN D 40 2.626 -7.872 -1.327 1.00 0.00 H new ATOM 0 HD21 ASN D 40 4.912 -8.981 0.450 1.00 0.00 H new ATOM 0 HD22 ASN D 40 4.186 -8.917 2.060 1.00 0.00 H new ATOM 1072 N LYS D 41 -0.127 -10.296 0.116 1.00 0.00 N ATOM 1073 CA LYS D 41 -0.901 -10.434 1.210 1.00 0.00 C ATOM 1074 C LYS D 41 -0.647 -11.452 2.208 1.00 0.00 C ATOM 1075 O LYS D 41 -0.656 -12.659 1.974 1.00 0.00 O ATOM 1076 CB LYS D 41 -2.111 -10.924 0.574 1.00 0.00 C ATOM 1077 CG LYS D 41 -2.671 -9.894 -0.300 1.00 0.00 C ATOM 1078 CD LYS D 41 -2.277 -10.044 -1.726 1.00 0.00 C ATOM 1079 CE LYS D 41 -3.136 -9.063 -2.507 1.00 0.00 C ATOM 1080 NZ LYS D 41 -3.699 -9.730 -3.715 1.00 0.00 N ATOM 0 H LYS D 41 -0.677 -10.096 -0.719 1.00 0.00 H new ATOM 0 HA LYS D 41 -0.818 -9.501 1.768 1.00 0.00 H new ATOM 0 HB2 LYS D 41 -1.890 -11.821 -0.004 1.00 0.00 H new ATOM 0 HB3 LYS D 41 -2.842 -11.205 1.332 1.00 0.00 H new ATOM 0 HG2 LYS D 41 -3.758 -9.920 -0.228 1.00 0.00 H new ATOM 0 HG3 LYS D 41 -2.351 -8.915 0.055 1.00 0.00 H new ATOM 0 HD2 LYS D 41 -1.217 -9.828 -1.862 1.00 0.00 H new ATOM 0 HD3 LYS D 41 -2.441 -11.065 -2.070 1.00 0.00 H new ATOM 0 HE2 LYS D 41 -3.944 -8.692 -1.876 1.00 0.00 H new ATOM 0 HE3 LYS D 41 -2.540 -8.200 -2.802 1.00 0.00 H new ATOM 0 HZ1 LYS D 41 -4.285 -9.053 -4.244 1.00 0.00 H new ATOM 0 HZ2 LYS D 41 -2.922 -10.063 -4.321 1.00 0.00 H new ATOM 0 HZ3 LYS D 41 -4.283 -10.540 -3.424 1.00 0.00 H new ATOM 1094 N PRO D 42 -0.529 -10.895 3.400 1.00 0.00 N ATOM 1095 CA PRO D 42 -0.342 -11.570 4.622 1.00 0.00 C ATOM 1096 C PRO D 42 0.053 -12.953 4.294 1.00 0.00 C ATOM 1097 O PRO D 42 -0.316 -13.983 4.855 1.00 0.00 O ATOM 1098 CB PRO D 42 -1.661 -11.176 5.200 1.00 0.00 C ATOM 1099 CG PRO D 42 -1.649 -9.664 4.869 1.00 0.00 C ATOM 1100 CD PRO D 42 -0.617 -9.501 3.767 1.00 0.00 C ATOM 0 HA PRO D 42 0.439 -11.367 5.355 1.00 0.00 H new ATOM 0 HB2 PRO D 42 -2.495 -11.700 4.733 1.00 0.00 H new ATOM 0 HB3 PRO D 42 -1.723 -11.369 6.271 1.00 0.00 H new ATOM 0 HG2 PRO D 42 -2.632 -9.326 4.540 1.00 0.00 H new ATOM 0 HG3 PRO D 42 -1.385 -9.072 5.745 1.00 0.00 H new ATOM 0 HD2 PRO D 42 -0.957 -8.863 2.951 1.00 0.00 H new ATOM 0 HD3 PRO D 42 0.328 -9.090 4.121 1.00 0.00 H new ATOM 1108 N SER D 43 0.927 -12.800 3.336 1.00 0.00 N ATOM 1109 CA SER D 43 1.686 -13.785 2.674 1.00 0.00 C ATOM 1110 C SER D 43 3.059 -13.293 2.933 1.00 0.00 C ATOM 1111 O SER D 43 3.969 -13.403 2.116 1.00 0.00 O ATOM 1112 CB SER D 43 1.436 -13.720 1.186 1.00 0.00 C ATOM 1113 OG SER D 43 0.448 -14.671 0.815 1.00 0.00 O ATOM 0 H SER D 43 1.135 -11.870 2.972 1.00 0.00 H new ATOM 0 HA SER D 43 1.475 -14.804 2.997 1.00 0.00 H new ATOM 0 HB2 SER D 43 1.110 -12.718 0.908 1.00 0.00 H new ATOM 0 HB3 SER D 43 2.362 -13.916 0.645 1.00 0.00 H new ATOM 0 HG SER D 43 -0.425 -14.386 1.156 1.00 0.00 H new ATOM 1119 N LYS D 44 3.096 -12.635 4.076 1.00 0.00 N ATOM 1120 CA LYS D 44 4.237 -11.896 4.554 1.00 0.00 C ATOM 1121 C LYS D 44 5.477 -12.733 4.409 1.00 0.00 C ATOM 1122 O LYS D 44 5.869 -13.504 5.284 1.00 0.00 O ATOM 1123 CB LYS D 44 4.020 -11.631 6.051 1.00 0.00 C ATOM 1124 CG LYS D 44 2.554 -11.287 6.278 1.00 0.00 C ATOM 1125 CD LYS D 44 2.400 -9.982 7.048 1.00 0.00 C ATOM 1126 CE LYS D 44 2.295 -8.810 6.072 1.00 0.00 C ATOM 1127 NZ LYS D 44 0.978 -8.144 6.272 1.00 0.00 N ATOM 0 H LYS D 44 2.302 -12.602 4.716 1.00 0.00 H new ATOM 0 HA LYS D 44 4.349 -10.970 3.990 1.00 0.00 H new ATOM 0 HB2 LYS D 44 4.297 -12.509 6.634 1.00 0.00 H new ATOM 0 HB3 LYS D 44 4.657 -10.812 6.386 1.00 0.00 H new ATOM 0 HG2 LYS D 44 2.045 -11.206 5.317 1.00 0.00 H new ATOM 0 HG3 LYS D 44 2.071 -12.094 6.828 1.00 0.00 H new ATOM 0 HD2 LYS D 44 1.511 -10.024 7.677 1.00 0.00 H new ATOM 0 HD3 LYS D 44 3.253 -9.839 7.711 1.00 0.00 H new ATOM 0 HE2 LYS D 44 3.107 -8.102 6.241 1.00 0.00 H new ATOM 0 HE3 LYS D 44 2.389 -9.163 5.045 1.00 0.00 H new ATOM 0 HZ1 LYS D 44 0.652 -7.741 5.370 1.00 0.00 H new ATOM 0 HZ2 LYS D 44 0.284 -8.841 6.610 1.00 0.00 H new ATOM 0 HZ3 LYS D 44 1.076 -7.384 6.975 1.00 0.00 H new ATOM 1141 N PRO D 45 6.090 -12.543 3.271 1.00 0.00 N ATOM 1142 CA PRO D 45 7.344 -13.226 2.863 1.00 0.00 C ATOM 1143 C PRO D 45 8.507 -12.566 3.557 1.00 0.00 C ATOM 1144 O PRO D 45 9.229 -13.187 4.337 1.00 0.00 O ATOM 1145 CB PRO D 45 7.427 -12.997 1.349 1.00 0.00 C ATOM 1146 CG PRO D 45 6.200 -12.231 0.961 1.00 0.00 C ATOM 1147 CD PRO D 45 5.640 -11.610 2.229 1.00 0.00 C ATOM 0 HA PRO D 45 7.363 -14.286 3.118 1.00 0.00 H new ATOM 0 HB2 PRO D 45 8.328 -12.441 1.091 1.00 0.00 H new ATOM 0 HB3 PRO D 45 7.475 -13.947 0.816 1.00 0.00 H new ATOM 0 HG2 PRO D 45 6.443 -11.460 0.230 1.00 0.00 H new ATOM 0 HG3 PRO D 45 5.465 -12.890 0.498 1.00 0.00 H new ATOM 0 HD2 PRO D 45 6.026 -10.604 2.392 1.00 0.00 H new ATOM 0 HD3 PRO D 45 4.553 -11.533 2.196 1.00 0.00 H new ATOM 1155 N LYS D 46 8.618 -11.264 3.331 1.00 0.00 N ATOM 1156 CA LYS D 46 9.619 -10.487 4.006 1.00 0.00 C ATOM 1157 C LYS D 46 8.895 -9.894 5.162 1.00 0.00 C ATOM 1158 O LYS D 46 9.434 -9.652 6.242 1.00 0.00 O ATOM 1159 CB LYS D 46 10.183 -9.359 3.149 1.00 0.00 C ATOM 1160 CG LYS D 46 9.114 -8.768 2.216 1.00 0.00 C ATOM 1161 CD LYS D 46 8.753 -9.708 1.058 1.00 0.00 C ATOM 1162 CE LYS D 46 9.912 -10.646 0.711 1.00 0.00 C ATOM 1163 NZ LYS D 46 9.554 -11.450 -0.493 1.00 0.00 N ATOM 0 H LYS D 46 8.027 -10.737 2.688 1.00 0.00 H new ATOM 0 HA LYS D 46 10.471 -11.112 4.273 1.00 0.00 H new ATOM 0 HB2 LYS D 46 10.578 -8.574 3.794 1.00 0.00 H new ATOM 0 HB3 LYS D 46 11.017 -9.734 2.556 1.00 0.00 H new ATOM 0 HG2 LYS D 46 8.216 -8.548 2.793 1.00 0.00 H new ATOM 0 HG3 LYS D 46 9.473 -7.822 1.812 1.00 0.00 H new ATOM 0 HD2 LYS D 46 7.876 -10.297 1.326 1.00 0.00 H new ATOM 0 HD3 LYS D 46 8.486 -9.119 0.181 1.00 0.00 H new ATOM 0 HE2 LYS D 46 10.817 -10.069 0.521 1.00 0.00 H new ATOM 0 HE3 LYS D 46 10.125 -11.305 1.552 1.00 0.00 H new ATOM 0 HZ1 LYS D 46 9.749 -12.455 -0.310 1.00 0.00 H new ATOM 0 HZ2 LYS D 46 8.543 -11.326 -0.705 1.00 0.00 H new ATOM 0 HZ3 LYS D 46 10.120 -11.130 -1.305 1.00 0.00 H new ATOM 1177 N THR D 47 7.629 -9.696 4.874 1.00 0.00 N ATOM 1178 CA THR D 47 6.691 -9.163 5.802 1.00 0.00 C ATOM 1179 C THR D 47 6.888 -7.694 5.910 1.00 0.00 C ATOM 1180 O THR D 47 6.354 -7.015 6.786 1.00 0.00 O ATOM 1181 CB THR D 47 6.840 -9.866 7.124 1.00 0.00 C ATOM 1182 OG1 THR D 47 7.961 -9.350 7.829 1.00 0.00 O ATOM 1183 CG2 THR D 47 7.021 -11.366 6.858 1.00 0.00 C ATOM 0 H THR D 47 7.225 -9.910 3.962 1.00 0.00 H new ATOM 0 HA THR D 47 5.670 -9.331 5.459 1.00 0.00 H new ATOM 0 HB THR D 47 5.952 -9.704 7.735 1.00 0.00 H new ATOM 0 HG1 THR D 47 8.787 -9.654 7.398 1.00 0.00 H new ATOM 0 HG21 THR D 47 7.131 -11.893 7.806 1.00 0.00 H new ATOM 0 HG22 THR D 47 6.149 -11.749 6.329 1.00 0.00 H new ATOM 0 HG23 THR D 47 7.912 -11.523 6.250 1.00 0.00 H new ATOM 1191 N ASN D 48 7.623 -7.218 4.946 1.00 0.00 N ATOM 1192 CA ASN D 48 7.872 -5.814 4.837 1.00 0.00 C ATOM 1193 C ASN D 48 8.076 -5.210 6.219 1.00 0.00 C ATOM 1194 O ASN D 48 9.194 -5.251 6.700 1.00 0.00 O ATOM 1195 CB ASN D 48 6.651 -5.218 4.148 1.00 0.00 C ATOM 1196 CG ASN D 48 6.109 -6.233 3.148 1.00 0.00 C ATOM 1197 OD1 ASN D 48 5.105 -6.995 3.488 1.00 0.00 O flip ATOM 1198 ND2 ASN D 48 6.622 -6.348 2.038 1.00 0.00 N flip ATOM 1199 OXT ASN D 48 7.111 -4.731 6.784 1.00 0.00 O ATOM 0 H ASN D 48 8.061 -7.787 4.222 1.00 0.00 H new ATOM 0 HA ASN D 48 8.776 -5.606 4.265 1.00 0.00 H new ATOM 0 HB2 ASN D 48 5.887 -4.968 4.884 1.00 0.00 H new ATOM 0 HB3 ASN D 48 6.919 -4.292 3.639 1.00 0.00 H new ATOM 0 HD21 ASN D 48 7.406 -5.752 1.774 1.00 0.00 H new ATOM 0 HD22 ASN D 48 6.264 -7.040 1.380 1.00 0.00 H new