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= -30.6! C(o=-52!,f=-46!) USER MOD Set 1.2: D 44 LYS NZ :NH3+ 165:sc= -14! (180deg=-14.1!) USER MOD Set 1.3: D 48 ASN :FLIP amide:sc= -1.46! C(o=-60!,f=-46!) USER MOD Set 2.1: C 32 LYS NZ :NH3+ 152:sc= -5.58! (180deg=-6.77!) USER MOD Set 2.2: C 36 ASN :FLIP amide:sc= -6.73! C(o=-30!,f=-12!) USER MOD Single : C 26 GLN :FLIP amide:sc= -17.3! C(o=-28!,f=-17!) USER MOD Single : C 28 ASN :FLIP amide:sc= -30.2! C(o=-37!,f=-30!) USER MOD Single : C 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 31 SER OG : rot 75:sc= 0.755 USER MOD Single : C 34 LYS NZ :NH3+ -158:sc= -0.351 (180deg=-0.977) USER MOD Single : C 35 THR OG1 : rot -39:sc= 0.76 USER MOD Single : D 38 GLN :FLIP amide:sc= -17.4! 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 77:sc= 0.768 USER MOD Single : D 46 LYS NZ :NH3+ -132:sc= -1.71! (180deg=-3.46!) USER MOD Single : D 47 THR OG1 : rot -13:sc= -0.57! USER MOD ----------------------------------------------------------------- ATOM 809 N GLY C 25 -7.429 10.359 -1.284 1.00 0.00 N ATOM 810 CA GLY C 25 -6.043 10.123 -0.784 1.00 0.00 C ATOM 811 C GLY C 25 -5.854 8.673 -0.427 1.00 0.00 C ATOM 812 O GLY C 25 -6.797 7.948 -0.110 1.00 0.00 O ATOM 0 HA2 GLY C 25 -5.320 10.414 -1.546 1.00 0.00 H new ATOM 0 HA3 GLY C 25 -5.853 10.747 0.089 1.00 0.00 H new ATOM 818 N GLN C 26 -4.606 8.264 -0.534 1.00 0.00 N ATOM 819 CA GLN C 26 -4.222 6.949 -0.293 1.00 0.00 C ATOM 820 C GLN C 26 -3.261 6.769 0.921 1.00 0.00 C ATOM 821 O GLN C 26 -3.635 6.087 1.855 1.00 0.00 O ATOM 822 CB GLN C 26 -3.764 6.448 -1.650 1.00 0.00 C ATOM 823 CG GLN C 26 -3.002 7.478 -2.364 1.00 0.00 C ATOM 824 CD GLN C 26 -3.961 8.547 -2.784 1.00 0.00 C ATOM 825 OE1 GLN C 26 -3.583 9.750 -2.684 1.00 0.00 O flip ATOM 826 NE2 GLN C 26 -5.085 8.267 -3.198 1.00 0.00 N flip ATOM 0 H GLN C 26 -3.835 8.877 -0.800 1.00 0.00 H new ATOM 0 HA GLN C 26 -5.033 6.318 0.072 1.00 0.00 H new ATOM 0 HB2 GLN C 26 -3.148 5.558 -1.523 1.00 0.00 H new ATOM 0 HB3 GLN C 26 -4.630 6.155 -2.244 1.00 0.00 H new ATOM 0 HG2 GLN C 26 -2.225 7.893 -1.722 1.00 0.00 H new ATOM 0 HG3 GLN C 26 -2.502 7.050 -3.233 1.00 0.00 H new ATOM 0 HE21 GLN C 26 -5.373 7.291 -3.272 1.00 0.00 H new ATOM 0 HE22 GLN C 26 -5.729 9.011 -3.467 1.00 0.00 H new ATOM 835 N TRP C 27 -2.025 7.305 0.906 1.00 0.00 N ATOM 836 CA TRP C 27 -1.036 7.069 2.017 1.00 0.00 C ATOM 837 C TRP C 27 -0.230 8.265 2.381 1.00 0.00 C ATOM 838 O TRP C 27 -0.003 8.632 3.534 1.00 0.00 O ATOM 839 CB TRP C 27 -0.010 6.111 1.471 1.00 0.00 C ATOM 840 CG TRP C 27 -0.343 5.989 0.087 1.00 0.00 C ATOM 841 CD1 TRP C 27 -1.445 5.563 -0.381 1.00 0.00 C ATOM 842 CD2 TRP C 27 0.375 6.391 -1.002 1.00 0.00 C ATOM 843 NE1 TRP C 27 -1.477 5.822 -1.687 1.00 0.00 N ATOM 844 CE2 TRP C 27 -0.390 6.287 -2.111 1.00 0.00 C ATOM 845 CE3 TRP C 27 1.561 6.843 -1.115 1.00 0.00 C ATOM 846 CZ2 TRP C 27 0.005 6.651 -3.300 1.00 0.00 C ATOM 847 CZ3 TRP C 27 2.024 7.223 -2.331 1.00 0.00 C ATOM 848 CH2 TRP C 27 1.213 7.132 -3.423 1.00 0.00 C ATOM 0 H TRP C 27 -1.675 7.899 0.154 1.00 0.00 H new ATOM 0 HA TRP C 27 -1.610 6.740 2.884 1.00 0.00 H new ATOM 0 HB2 TRP C 27 1.002 6.493 1.605 1.00 0.00 H new ATOM 0 HB3 TRP C 27 -0.056 5.147 1.978 1.00 0.00 H new ATOM 0 HD1 TRP C 27 -2.224 5.074 0.185 1.00 0.00 H new ATOM 0 HE1 TRP C 27 -2.293 5.661 -2.277 1.00 0.00 H new ATOM 0 HE3 TRP C 27 2.195 6.923 -0.245 1.00 0.00 H new ATOM 0 HZ2 TRP C 27 -0.647 6.557 -4.156 1.00 0.00 H new ATOM 0 HZ3 TRP C 27 3.032 7.597 -2.434 1.00 0.00 H new ATOM 0 HH2 TRP C 27 1.569 7.457 -4.389 1.00 0.00 H new ATOM 859 N ASN C 28 0.278 8.743 1.309 1.00 0.00 N ATOM 860 CA ASN C 28 1.214 9.817 1.236 1.00 0.00 C ATOM 861 C ASN C 28 0.819 10.512 -0.027 1.00 0.00 C ATOM 862 O ASN C 28 1.576 10.833 -0.948 1.00 0.00 O ATOM 863 CB ASN C 28 2.481 9.064 1.027 1.00 0.00 C ATOM 864 CG ASN C 28 2.741 9.067 -0.448 1.00 0.00 C ATOM 865 OD1 ASN C 28 1.657 8.953 -1.187 1.00 0.00 O flip ATOM 866 ND2 ASN C 28 3.869 9.165 -0.930 1.00 0.00 N flip ATOM 0 H ASN C 28 0.038 8.373 0.389 1.00 0.00 H new ATOM 0 HA ASN C 28 1.276 10.522 2.065 1.00 0.00 H new ATOM 0 HB2 ASN C 28 3.304 9.533 1.567 1.00 0.00 H new ATOM 0 HB3 ASN C 28 2.393 8.045 1.403 1.00 0.00 H new ATOM 0 HD21 ASN C 28 4.680 9.251 -0.317 1.00 0.00 H new ATOM 0 HD22 ASN C 28 3.993 9.160 -1.942 1.00 0.00 H new ATOM 873 N LYS C 29 -0.405 10.373 -0.108 1.00 0.00 N ATOM 874 CA LYS C 29 -1.158 10.484 -1.221 1.00 0.00 C ATOM 875 C LYS C 29 -0.919 11.514 -2.214 1.00 0.00 C ATOM 876 O LYS C 29 -0.973 12.720 -1.978 1.00 0.00 O ATOM 877 CB LYS C 29 -2.400 10.932 -0.609 1.00 0.00 C ATOM 878 CG LYS C 29 -2.962 9.875 0.230 1.00 0.00 C ATOM 879 CD LYS C 29 -2.628 10.012 1.675 1.00 0.00 C ATOM 880 CE LYS C 29 -3.497 9.003 2.412 1.00 0.00 C ATOM 881 NZ LYS C 29 -4.142 9.653 3.588 1.00 0.00 N ATOM 0 H LYS C 29 -0.968 10.150 0.713 1.00 0.00 H new ATOM 0 HA LYS C 29 -1.029 9.556 -1.778 1.00 0.00 H new ATOM 0 HB2 LYS C 29 -2.217 11.823 -0.009 1.00 0.00 H new ATOM 0 HB3 LYS C 29 -3.115 11.210 -1.383 1.00 0.00 H new ATOM 0 HG2 LYS C 29 -4.046 9.872 0.116 1.00 0.00 H new ATOM 0 HG3 LYS C 29 -2.601 8.910 -0.127 1.00 0.00 H new ATOM 0 HD2 LYS C 29 -1.570 9.815 1.850 1.00 0.00 H new ATOM 0 HD3 LYS C 29 -2.826 11.025 2.025 1.00 0.00 H new ATOM 0 HE2 LYS C 29 -4.259 8.607 1.741 1.00 0.00 H new ATOM 0 HE3 LYS C 29 -2.891 8.158 2.739 1.00 0.00 H new ATOM 0 HZ1 LYS C 29 -4.734 8.959 4.087 1.00 0.00 H new ATOM 0 HZ2 LYS C 29 -3.408 10.010 4.233 1.00 0.00 H new ATOM 0 HZ3 LYS C 29 -4.734 10.445 3.266 1.00 0.00 H new ATOM 895 N PRO C 30 -0.756 10.965 -3.405 1.00 0.00 N ATOM 896 CA PRO C 30 -0.563 11.652 -4.622 1.00 0.00 C ATOM 897 C PRO C 30 -0.216 13.038 -4.278 1.00 0.00 C ATOM 898 O PRO C 30 -0.615 14.064 -4.828 1.00 0.00 O ATOM 899 CB PRO C 30 -1.858 11.218 -5.228 1.00 0.00 C ATOM 900 CG PRO C 30 -1.815 9.707 -4.893 1.00 0.00 C ATOM 901 CD PRO C 30 -0.794 9.570 -3.777 1.00 0.00 C ATOM 0 HA PRO C 30 0.237 11.479 -5.342 1.00 0.00 H new ATOM 0 HB2 PRO C 30 -2.716 11.720 -4.782 1.00 0.00 H new ATOM 0 HB3 PRO C 30 -1.901 11.407 -6.301 1.00 0.00 H new ATOM 0 HG2 PRO C 30 -2.794 9.347 -4.576 1.00 0.00 H new ATOM 0 HG3 PRO C 30 -1.526 9.119 -5.764 1.00 0.00 H new ATOM 0 HD2 PRO C 30 -1.125 8.918 -2.969 1.00 0.00 H new ATOM 0 HD3 PRO C 30 0.169 9.190 -4.119 1.00 0.00 H new ATOM 909 N SER C 31 0.651 12.900 -3.313 1.00 0.00 N ATOM 910 CA SER C 31 1.368 13.899 -2.631 1.00 0.00 C ATOM 911 C SER C 31 2.762 13.434 -2.820 1.00 0.00 C ATOM 912 O SER C 31 3.638 13.605 -1.976 1.00 0.00 O ATOM 913 CB SER C 31 1.049 13.853 -1.155 1.00 0.00 C ATOM 914 OG SER C 31 0.010 14.774 -0.852 1.00 0.00 O ATOM 0 H SER C 31 0.886 11.973 -2.959 1.00 0.00 H new ATOM 0 HA SER C 31 1.157 14.910 -2.980 1.00 0.00 H new ATOM 0 HB2 SER C 31 0.746 12.845 -0.871 1.00 0.00 H new ATOM 0 HB3 SER C 31 1.940 14.094 -0.575 1.00 0.00 H new ATOM 0 HG SER C 31 -0.847 14.414 -1.163 1.00 0.00 H new ATOM 920 N LYS C 32 2.865 12.734 -3.935 1.00 0.00 N ATOM 921 CA LYS C 32 4.042 12.018 -4.344 1.00 0.00 C ATOM 922 C LYS C 32 5.272 12.869 -4.204 1.00 0.00 C ATOM 923 O LYS C 32 5.686 13.600 -5.103 1.00 0.00 O ATOM 924 CB LYS C 32 3.856 11.709 -5.825 1.00 0.00 C ATOM 925 CG LYS C 32 2.442 11.199 -6.012 1.00 0.00 C ATOM 926 CD LYS C 32 2.433 10.005 -6.936 1.00 0.00 C ATOM 927 CE LYS C 32 2.951 8.794 -6.172 1.00 0.00 C ATOM 928 NZ LYS C 32 4.120 8.211 -6.891 1.00 0.00 N ATOM 0 H LYS C 32 2.097 12.651 -4.601 1.00 0.00 H new ATOM 0 HA LYS C 32 4.168 11.126 -3.730 1.00 0.00 H new ATOM 0 HB2 LYS C 32 4.024 12.602 -6.427 1.00 0.00 H new ATOM 0 HB3 LYS C 32 4.579 10.963 -6.154 1.00 0.00 H new ATOM 0 HG2 LYS C 32 2.017 10.924 -5.047 1.00 0.00 H new ATOM 0 HG3 LYS C 32 1.814 11.990 -6.423 1.00 0.00 H new ATOM 0 HD2 LYS C 32 1.423 9.818 -7.302 1.00 0.00 H new ATOM 0 HD3 LYS C 32 3.058 10.197 -7.808 1.00 0.00 H new ATOM 0 HE2 LYS C 32 3.241 9.085 -5.162 1.00 0.00 H new ATOM 0 HE3 LYS C 32 2.162 8.048 -6.075 1.00 0.00 H new ATOM 0 HZ1 LYS C 32 4.746 7.737 -6.209 1.00 0.00 H new ATOM 0 HZ2 LYS C 32 3.786 7.520 -7.593 1.00 0.00 H new ATOM 0 HZ3 LYS C 32 4.644 8.969 -7.374 1.00 0.00 H new ATOM 942 N PRO C 33 5.865 12.718 -3.052 1.00 0.00 N ATOM 943 CA PRO C 33 7.120 13.400 -2.652 1.00 0.00 C ATOM 944 C PRO C 33 8.295 12.660 -3.234 1.00 0.00 C ATOM 945 O PRO C 33 9.126 13.215 -3.955 1.00 0.00 O ATOM 946 CB PRO C 33 7.156 13.261 -1.123 1.00 0.00 C ATOM 947 CG PRO C 33 5.921 12.513 -0.728 1.00 0.00 C ATOM 948 CD PRO C 33 5.382 11.840 -1.978 1.00 0.00 C ATOM 0 HA PRO C 33 7.162 14.436 -2.989 1.00 0.00 H new ATOM 0 HB2 PRO C 33 8.051 12.726 -0.804 1.00 0.00 H new ATOM 0 HB3 PRO C 33 7.184 14.241 -0.646 1.00 0.00 H new ATOM 0 HG2 PRO C 33 6.149 11.773 0.039 1.00 0.00 H new ATOM 0 HG3 PRO C 33 5.179 13.191 -0.306 1.00 0.00 H new ATOM 0 HD2 PRO C 33 5.760 10.823 -2.085 1.00 0.00 H new ATOM 0 HD3 PRO C 33 4.294 11.776 -1.966 1.00 0.00 H new ATOM 956 N LYS C 34 8.319 11.375 -2.924 1.00 0.00 N ATOM 957 CA LYS C 34 9.344 10.498 -3.417 1.00 0.00 C ATOM 958 C LYS C 34 8.726 9.715 -4.530 1.00 0.00 C ATOM 959 O LYS C 34 9.372 9.019 -5.315 1.00 0.00 O ATOM 960 CB LYS C 34 9.836 9.608 -2.292 1.00 0.00 C ATOM 961 CG LYS C 34 8.975 8.351 -2.124 1.00 0.00 C ATOM 962 CD LYS C 34 7.529 8.715 -1.776 1.00 0.00 C ATOM 963 CE LYS C 34 7.490 9.549 -0.495 1.00 0.00 C ATOM 964 NZ LYS C 34 8.390 8.941 0.524 1.00 0.00 N ATOM 0 H LYS C 34 7.628 10.921 -2.326 1.00 0.00 H new ATOM 0 HA LYS C 34 10.214 11.040 -3.786 1.00 0.00 H new ATOM 0 HB2 LYS C 34 10.867 9.315 -2.488 1.00 0.00 H new ATOM 0 HB3 LYS C 34 9.837 10.172 -1.359 1.00 0.00 H new ATOM 0 HG2 LYS C 34 8.995 7.767 -3.044 1.00 0.00 H new ATOM 0 HG3 LYS C 34 9.394 7.722 -1.339 1.00 0.00 H new ATOM 0 HD2 LYS C 34 7.079 9.274 -2.597 1.00 0.00 H new ATOM 0 HD3 LYS C 34 6.939 7.808 -1.647 1.00 0.00 H new ATOM 0 HE2 LYS C 34 7.801 10.572 -0.706 1.00 0.00 H new ATOM 0 HE3 LYS C 34 6.471 9.598 -0.112 1.00 0.00 H new ATOM 0 HZ1 LYS C 34 8.101 9.253 1.473 1.00 0.00 H new ATOM 0 HZ2 LYS C 34 8.329 7.904 0.467 1.00 0.00 H new ATOM 0 HZ3 LYS C 34 9.370 9.240 0.345 1.00 0.00 H new ATOM 978 N THR C 35 7.437 9.904 -4.562 1.00 0.00 N ATOM 979 CA THR C 35 6.566 9.312 -5.542 1.00 0.00 C ATOM 980 C THR C 35 6.843 7.853 -5.657 1.00 0.00 C ATOM 981 O THR C 35 6.567 7.208 -6.669 1.00 0.00 O ATOM 982 CB THR C 35 6.751 10.021 -6.862 1.00 0.00 C ATOM 983 OG1 THR C 35 7.914 9.525 -7.513 1.00 0.00 O ATOM 984 CG2 THR C 35 6.898 11.523 -6.595 1.00 0.00 C ATOM 0 H THR C 35 6.947 10.492 -3.887 1.00 0.00 H new ATOM 0 HA THR C 35 5.526 9.424 -5.235 1.00 0.00 H new ATOM 0 HB THR C 35 5.889 9.845 -7.506 1.00 0.00 H new ATOM 0 HG1 THR C 35 8.619 9.370 -6.850 1.00 0.00 H new ATOM 0 HG21 THR C 35 7.033 12.049 -7.540 1.00 0.00 H new ATOM 0 HG22 THR C 35 6.002 11.894 -6.098 1.00 0.00 H new ATOM 0 HG23 THR C 35 7.765 11.696 -5.957 1.00 0.00 H new ATOM 992 N ASN C 36 7.361 7.348 -4.578 1.00 0.00 N ATOM 993 CA ASN C 36 7.660 5.943 -4.491 1.00 0.00 C ATOM 994 C ASN C 36 8.248 5.455 -5.810 1.00 0.00 C ATOM 995 O ASN C 36 9.304 5.942 -6.177 1.00 0.00 O ATOM 996 CB ASN C 36 6.361 5.208 -4.184 1.00 0.00 C ATOM 997 CG ASN C 36 5.269 5.668 -5.145 1.00 0.00 C ATOM 998 OD1 ASN C 36 4.664 6.803 -4.926 1.00 0.00 O flip ATOM 999 ND2 ASN C 36 4.960 4.983 -6.118 1.00 0.00 N flip ATOM 1000 OXT ASN C 36 7.628 4.615 -6.440 1.00 0.00 O ATOM 0 H ASN C 36 7.587 7.886 -3.742 1.00 0.00 H new ATOM 0 HA ASN C 36 8.392 5.754 -3.705 1.00 0.00 H new ATOM 0 HB2 ASN C 36 6.510 4.132 -4.276 1.00 0.00 H new ATOM 0 HB3 ASN C 36 6.058 5.401 -3.155 1.00 0.00 H new ATOM 0 HD21 ASN C 36 5.434 4.096 -6.288 1.00 0.00 H new ATOM 0 HD22 ASN C 36 4.230 5.302 -6.755 1.00 0.00 H new ATOM 1008 N GLY D 37 -7.280 -10.417 1.217 1.00 0.00 N ATOM 1009 CA GLY D 37 -5.896 -10.156 0.729 1.00 0.00 C ATOM 1010 C GLY D 37 -5.732 -8.704 0.369 1.00 0.00 C ATOM 1011 O GLY D 37 -6.683 -8.002 0.027 1.00 0.00 O ATOM 0 HA2 GLY D 37 -5.174 -10.430 1.499 1.00 0.00 H new ATOM 0 HA3 GLY D 37 -5.687 -10.779 -0.141 1.00 0.00 H new ATOM 1017 N GLN D 38 -4.494 -8.268 0.501 1.00 0.00 N ATOM 1018 CA GLN D 38 -4.133 -6.947 0.263 1.00 0.00 C ATOM 1019 C GLN D 38 -3.136 -6.749 -0.921 1.00 0.00 C ATOM 1020 O GLN D 38 -3.497 -6.081 -1.870 1.00 0.00 O ATOM 1021 CB GLN D 38 -3.734 -6.427 1.628 1.00 0.00 C ATOM 1022 CG GLN D 38 -2.975 -7.436 2.375 1.00 0.00 C ATOM 1023 CD GLN D 38 -3.924 -8.521 2.773 1.00 0.00 C ATOM 1024 OE1 GLN D 38 -3.511 -9.716 2.716 1.00 0.00 O flip ATOM 1025 NE2 GLN D 38 -5.073 -8.264 3.127 1.00 0.00 N flip ATOM 0 H GLN D 38 -3.716 -8.864 0.785 1.00 0.00 H new ATOM 0 HA GLN D 38 -4.946 -6.340 -0.134 1.00 0.00 H new ATOM 0 HB2 GLN D 38 -3.133 -5.525 1.516 1.00 0.00 H new ATOM 0 HB3 GLN D 38 -4.626 -6.148 2.190 1.00 0.00 H new ATOM 0 HG2 GLN D 38 -2.169 -7.839 1.761 1.00 0.00 H new ATOM 0 HG3 GLN D 38 -2.513 -6.991 3.256 1.00 0.00 H new ATOM 0 HE21 GLN D 38 -5.390 -7.295 3.167 1.00 0.00 H new ATOM 0 HE22 GLN D 38 -5.710 -9.020 3.380 1.00 0.00 H new ATOM 1034 N TRP D 39 -1.888 -7.254 -0.862 1.00 0.00 N ATOM 1035 CA TRP D 39 -0.867 -7.000 -1.941 1.00 0.00 C ATOM 1036 C TRP D 39 -0.029 -8.183 -2.275 1.00 0.00 C ATOM 1037 O TRP D 39 0.237 -8.554 -3.418 1.00 0.00 O ATOM 1038 CB TRP D 39 0.123 -6.025 -1.362 1.00 0.00 C ATOM 1039 CG TRP D 39 -0.263 -5.901 0.007 1.00 0.00 C ATOM 1040 CD1 TRP D 39 -1.390 -5.493 0.430 1.00 0.00 C ATOM 1041 CD2 TRP D 39 0.422 -6.284 1.124 1.00 0.00 C ATOM 1042 NE1 TRP D 39 -1.466 -5.746 1.737 1.00 0.00 N ATOM 1043 CE2 TRP D 39 -0.386 -6.189 2.203 1.00 0.00 C ATOM 1044 CE3 TRP D 39 1.612 -6.714 1.284 1.00 0.00 C ATOM 1045 CZ2 TRP D 39 -0.028 -6.541 3.407 1.00 0.00 C ATOM 1046 CZ3 TRP D 39 2.035 -7.080 2.518 1.00 0.00 C ATOM 1047 CH2 TRP D 39 1.180 -6.998 3.578 1.00 0.00 C ATOM 0 H TRP D 39 -1.549 -7.835 -0.095 1.00 0.00 H new ATOM 0 HA TRP D 39 -1.416 -6.681 -2.827 1.00 0.00 H new ATOM 0 HB2 TRP D 39 1.145 -6.393 -1.455 1.00 0.00 H new ATOM 0 HB3 TRP D 39 0.082 -5.064 -1.875 1.00 0.00 H new ATOM 0 HD1 TRP D 39 -2.156 -5.021 -0.168 1.00 0.00 H new ATOM 0 HE1 TRP D 39 -2.306 -5.597 2.296 1.00 0.00 H new ATOM 0 HE3 TRP D 39 2.280 -6.786 0.439 1.00 0.00 H new ATOM 0 HZ2 TRP D 39 -0.713 -6.456 4.238 1.00 0.00 H new ATOM 0 HZ3 TRP D 39 3.045 -7.435 2.662 1.00 0.00 H new ATOM 0 HH2 TRP D 39 1.505 -7.312 4.559 1.00 0.00 H new ATOM 1058 N ASN D 40 0.454 -8.642 -1.186 1.00 0.00 N ATOM 1059 CA ASN D 40 1.405 -9.698 -1.068 1.00 0.00 C ATOM 1060 C ASN D 40 0.970 -10.385 0.180 1.00 0.00 C ATOM 1061 O ASN D 40 1.692 -10.676 1.139 1.00 0.00 O ATOM 1062 CB ASN D 40 2.652 -8.924 -0.816 1.00 0.00 C ATOM 1063 CG ASN D 40 2.857 -8.915 0.669 1.00 0.00 C ATOM 1064 OD1 ASN D 40 1.746 -8.814 1.368 1.00 0.00 O flip ATOM 1065 ND2 ASN D 40 3.969 -8.994 1.191 1.00 0.00 N flip ATOM 0 H ASN D 40 0.179 -8.266 -0.279 1.00 0.00 H new ATOM 0 HA ASN D 40 1.513 -10.407 -1.889 1.00 0.00 H new ATOM 0 HB2 ASN D 40 3.502 -9.383 -1.322 1.00 0.00 H new ATOM 0 HB3 ASN D 40 2.562 -7.908 -1.201 1.00 0.00 H new ATOM 0 HD21 ASN D 40 4.802 -9.071 0.607 1.00 0.00 H new ATOM 0 HD22 ASN D 40 4.057 -8.983 2.207 1.00 0.00 H new ATOM 1072 N LYS D 41 -0.259 -10.279 0.207 1.00 0.00 N ATOM 1073 CA LYS D 41 -1.046 -10.401 1.293 1.00 0.00 C ATOM 1074 C LYS D 41 -0.797 -11.418 2.294 1.00 0.00 C ATOM 1075 O LYS D 41 -0.814 -12.627 2.062 1.00 0.00 O ATOM 1076 CB LYS D 41 -2.259 -10.878 0.648 1.00 0.00 C ATOM 1077 CG LYS D 41 -2.805 -9.841 -0.228 1.00 0.00 C ATOM 1078 CD LYS D 41 -2.407 -9.981 -1.655 1.00 0.00 C ATOM 1079 CE LYS D 41 -3.259 -8.988 -2.431 1.00 0.00 C ATOM 1080 NZ LYS D 41 -3.837 -9.647 -3.637 1.00 0.00 N ATOM 0 H LYS D 41 -0.796 -10.081 -0.637 1.00 0.00 H new ATOM 0 HA LYS D 41 -0.969 -9.467 1.849 1.00 0.00 H new ATOM 0 HB2 LYS D 41 -2.043 -11.777 0.070 1.00 0.00 H new ATOM 0 HB3 LYS D 41 -2.997 -11.153 1.402 1.00 0.00 H new ATOM 0 HG2 LYS D 41 -3.893 -9.860 -0.162 1.00 0.00 H new ATOM 0 HG3 LYS D 41 -2.480 -8.866 0.135 1.00 0.00 H new ATOM 0 HD2 LYS D 41 -1.346 -9.770 -1.786 1.00 0.00 H new ATOM 0 HD3 LYS D 41 -2.575 -10.998 -2.008 1.00 0.00 H new ATOM 0 HE2 LYS D 41 -4.059 -8.608 -1.796 1.00 0.00 H new ATOM 0 HE3 LYS D 41 -2.654 -8.132 -2.729 1.00 0.00 H new ATOM 0 HZ1 LYS D 41 -4.418 -8.962 -4.162 1.00 0.00 H new ATOM 0 HZ2 LYS D 41 -3.068 -9.989 -4.248 1.00 0.00 H new ATOM 0 HZ3 LYS D 41 -4.429 -10.450 -3.344 1.00 0.00 H new ATOM 1094 N PRO D 42 -0.660 -10.860 3.486 1.00 0.00 N ATOM 1095 CA PRO D 42 -0.460 -11.539 4.707 1.00 0.00 C ATOM 1096 C PRO D 42 -0.064 -12.912 4.360 1.00 0.00 C ATOM 1097 O PRO D 42 -0.442 -13.954 4.897 1.00 0.00 O ATOM 1098 CB PRO D 42 -1.781 -11.144 5.286 1.00 0.00 C ATOM 1099 CG PRO D 42 -1.780 -9.633 4.949 1.00 0.00 C ATOM 1100 CD PRO D 42 -0.743 -9.467 3.852 1.00 0.00 C ATOM 0 HA PRO D 42 0.320 -11.345 5.443 1.00 0.00 H new ATOM 0 HB2 PRO D 42 -2.614 -11.674 4.824 1.00 0.00 H new ATOM 0 HB3 PRO D 42 -1.839 -11.332 6.358 1.00 0.00 H new ATOM 0 HG2 PRO D 42 -2.764 -9.304 4.613 1.00 0.00 H new ATOM 0 HG3 PRO D 42 -1.526 -9.035 5.824 1.00 0.00 H new ATOM 0 HD2 PRO D 42 -1.078 -8.826 3.036 1.00 0.00 H new ATOM 0 HD3 PRO D 42 0.202 -9.059 4.211 1.00 0.00 H new ATOM 1108 N SER D 43 0.814 -12.741 3.406 1.00 0.00 N ATOM 1109 CA SER D 43 1.568 -13.713 2.726 1.00 0.00 C ATOM 1110 C SER D 43 2.943 -13.197 2.906 1.00 0.00 C ATOM 1111 O SER D 43 3.820 -13.340 2.058 1.00 0.00 O ATOM 1112 CB SER D 43 1.253 -13.690 1.250 1.00 0.00 C ATOM 1113 OG SER D 43 0.237 -14.638 0.951 1.00 0.00 O ATOM 0 H SER D 43 1.027 -11.804 3.063 1.00 0.00 H new ATOM 0 HA SER D 43 1.391 -14.727 3.084 1.00 0.00 H new ATOM 0 HB2 SER D 43 0.928 -12.692 0.955 1.00 0.00 H new ATOM 0 HB3 SER D 43 2.151 -13.915 0.675 1.00 0.00 H new ATOM 0 HG SER D 43 -0.633 -14.285 1.232 1.00 0.00 H new ATOM 1119 N LYS D 44 3.032 -12.502 4.021 1.00 0.00 N ATOM 1120 CA LYS D 44 4.192 -11.761 4.424 1.00 0.00 C ATOM 1121 C LYS D 44 5.422 -12.615 4.254 1.00 0.00 C ATOM 1122 O LYS D 44 5.838 -13.375 5.127 1.00 0.00 O ATOM 1123 CB LYS D 44 3.983 -11.468 5.910 1.00 0.00 C ATOM 1124 CG LYS D 44 2.567 -10.937 6.074 1.00 0.00 C ATOM 1125 CD LYS D 44 2.586 -9.633 6.835 1.00 0.00 C ATOM 1126 CE LYS D 44 3.312 -8.592 5.990 1.00 0.00 C ATOM 1127 NZ LYS D 44 4.648 -8.309 6.588 1.00 0.00 N ATOM 0 H LYS D 44 2.266 -12.440 4.691 1.00 0.00 H new ATOM 0 HA LYS D 44 4.324 -10.853 3.835 1.00 0.00 H new ATOM 0 HB2 LYS D 44 4.125 -12.371 6.503 1.00 0.00 H new ATOM 0 HB3 LYS D 44 4.710 -10.737 6.263 1.00 0.00 H new ATOM 0 HG2 LYS D 44 2.110 -10.789 5.095 1.00 0.00 H new ATOM 0 HG3 LYS D 44 1.956 -11.667 6.604 1.00 0.00 H new ATOM 0 HD2 LYS D 44 1.569 -9.305 7.050 1.00 0.00 H new ATOM 0 HD3 LYS D 44 3.089 -9.761 7.794 1.00 0.00 H new ATOM 0 HE2 LYS D 44 3.428 -8.954 4.969 1.00 0.00 H new ATOM 0 HE3 LYS D 44 2.724 -7.676 5.938 1.00 0.00 H new ATOM 0 HZ1 LYS D 44 5.239 -7.806 5.896 1.00 0.00 H new ATOM 0 HZ2 LYS D 44 4.531 -7.719 7.436 1.00 0.00 H new ATOM 0 HZ3 LYS D 44 5.108 -9.204 6.850 1.00 0.00 H new ATOM 1141 N PRO D 45 5.981 -12.471 3.073 1.00 0.00 N ATOM 1142 CA PRO D 45 7.200 -13.191 2.612 1.00 0.00 C ATOM 1143 C PRO D 45 8.428 -12.549 3.205 1.00 0.00 C ATOM 1144 O PRO D 45 9.151 -13.158 3.992 1.00 0.00 O ATOM 1145 CB PRO D 45 7.197 -13.009 1.088 1.00 0.00 C ATOM 1146 CG PRO D 45 5.966 -12.229 0.748 1.00 0.00 C ATOM 1147 CD PRO D 45 5.494 -11.560 2.030 1.00 0.00 C ATOM 0 HA PRO D 45 7.206 -14.240 2.908 1.00 0.00 H new ATOM 0 HB2 PRO D 45 8.092 -12.481 0.760 1.00 0.00 H new ATOM 0 HB3 PRO D 45 7.194 -13.975 0.583 1.00 0.00 H new ATOM 0 HG2 PRO D 45 6.181 -11.485 -0.019 1.00 0.00 H new ATOM 0 HG3 PRO D 45 5.193 -12.885 0.348 1.00 0.00 H new ATOM 0 HD2 PRO D 45 5.911 -10.559 2.141 1.00 0.00 H new ATOM 0 HD3 PRO D 45 4.409 -11.458 2.057 1.00 0.00 H new ATOM 1155 N LYS D 46 8.611 -11.276 2.880 1.00 0.00 N ATOM 1156 CA LYS D 46 9.699 -10.535 3.457 1.00 0.00 C ATOM 1157 C LYS D 46 9.121 -9.986 4.708 1.00 0.00 C ATOM 1158 O LYS D 46 9.785 -9.703 5.704 1.00 0.00 O ATOM 1159 CB LYS D 46 10.168 -9.377 2.582 1.00 0.00 C ATOM 1160 CG LYS D 46 9.004 -8.775 1.781 1.00 0.00 C ATOM 1161 CD LYS D 46 8.544 -9.676 0.626 1.00 0.00 C ATOM 1162 CE LYS D 46 9.636 -10.665 0.201 1.00 0.00 C ATOM 1163 NZ LYS D 46 9.141 -11.486 -0.939 1.00 0.00 N ATOM 0 H LYS D 46 8.025 -10.752 2.230 1.00 0.00 H new ATOM 0 HA LYS D 46 10.572 -11.173 3.594 1.00 0.00 H new ATOM 0 HB2 LYS D 46 10.619 -8.606 3.207 1.00 0.00 H new ATOM 0 HB3 LYS D 46 10.941 -9.726 1.897 1.00 0.00 H new ATOM 0 HG2 LYS D 46 8.164 -8.595 2.451 1.00 0.00 H new ATOM 0 HG3 LYS D 46 9.307 -7.807 1.382 1.00 0.00 H new ATOM 0 HD2 LYS D 46 7.653 -10.227 0.928 1.00 0.00 H new ATOM 0 HD3 LYS D 46 8.263 -9.058 -0.227 1.00 0.00 H new ATOM 0 HE2 LYS D 46 10.538 -10.126 -0.089 1.00 0.00 H new ATOM 0 HE3 LYS D 46 9.905 -11.309 1.038 1.00 0.00 H new ATOM 0 HZ1 LYS D 46 9.334 -12.491 -0.753 1.00 0.00 H new ATOM 0 HZ2 LYS D 46 8.117 -11.345 -1.049 1.00 0.00 H new ATOM 0 HZ3 LYS D 46 9.626 -11.196 -1.812 1.00 0.00 H new ATOM 1177 N THR D 47 7.825 -9.876 4.585 1.00 0.00 N ATOM 1178 CA THR D 47 6.967 -9.402 5.611 1.00 0.00 C ATOM 1179 C THR D 47 7.148 -7.936 5.780 1.00 0.00 C ATOM 1180 O THR D 47 6.939 -7.356 6.845 1.00 0.00 O ATOM 1181 CB THR D 47 7.208 -10.170 6.882 1.00 0.00 C ATOM 1182 OG1 THR D 47 8.457 -9.799 7.449 1.00 0.00 O ATOM 1183 CG2 THR D 47 7.196 -11.665 6.554 1.00 0.00 C ATOM 0 H THR D 47 7.329 -10.127 3.729 1.00 0.00 H new ATOM 0 HA THR D 47 5.926 -9.568 5.335 1.00 0.00 H new ATOM 0 HB THR D 47 6.427 -9.944 7.608 1.00 0.00 H new ATOM 0 HG1 THR D 47 8.979 -9.295 6.790 1.00 0.00 H new ATOM 0 HG21 THR D 47 7.369 -12.239 7.464 1.00 0.00 H new ATOM 0 HG22 THR D 47 6.228 -11.937 6.132 1.00 0.00 H new ATOM 0 HG23 THR D 47 7.982 -11.885 5.831 1.00 0.00 H new ATOM 1191 N ASN D 48 7.492 -7.359 4.665 1.00 0.00 N ATOM 1192 CA ASN D 48 7.670 -5.938 4.569 1.00 0.00 C ATOM 1193 C ASN D 48 8.021 -5.360 5.934 1.00 0.00 C ATOM 1194 O ASN D 48 9.118 -5.621 6.398 1.00 0.00 O ATOM 1195 CB ASN D 48 6.362 -5.351 4.051 1.00 0.00 C ATOM 1196 CG ASN D 48 5.630 -6.396 3.213 1.00 0.00 C ATOM 1197 OD1 ASN D 48 5.125 -7.449 3.797 1.00 0.00 O flip ATOM 1198 ND2 ASN D 48 5.513 -6.252 1.998 1.00 0.00 N flip ATOM 1199 OXT ASN D 48 7.189 -4.677 6.500 1.00 0.00 O ATOM 0 H ASN D 48 7.658 -7.862 3.793 1.00 0.00 H new ATOM 0 HA ASN D 48 8.488 -5.693 3.891 1.00 0.00 H new ATOM 0 HB2 ASN D 48 5.736 -5.036 4.886 1.00 0.00 H new ATOM 0 HB3 ASN D 48 6.562 -4.463 3.451 1.00 0.00 H new ATOM 0 HD21 ASN D 48 5.907 -5.429 1.542 1.00 0.00 H new ATOM 0 HD22 ASN D 48 5.021 -6.955 1.446 1.00 0.00 H new