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= -33.7! C(o=-58!,f=-52!) USER MOD Set 1.2: D 44 LYS NZ :NH3+ 155:sc= 0.615 (180deg=-9.45e-05) USER MOD Set 1.3: D 46 LYS NZ :NH3+ -132:sc= -14.6! (180deg=-16.5!) USER MOD Set 1.4: D 48 ASN :FLIP amide:sc= -4.72! C(o=-77!,f=-52!) USER MOD Set 2.1: C 28 ASN :FLIP amide:sc= -29.8! C(o=-56!,f=-39!) USER MOD Set 2.2: C 32 LYS NZ :NH3+ -107:sc= -6.73! (180deg=-13.2!) USER MOD Set 2.3: C 36 ASN :FLIP amide:sc= -2.35 F(o=-49!,f=-39) USER MOD Single : C 26 GLN :FLIP amide:sc= -17.4! 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 77:sc= 0.921 USER MOD Single : C 34 LYS NZ :NH3+ -130:sc= -1.79! (180deg=-3.6!) USER MOD Single : C 35 THR OG1 : rot 0:sc= -0.976! USER MOD Single : D 38 GLN :FLIP amide:sc= -17! C(o=-28!,f=-17!) USER MOD Single : D 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : D 43 SER OG : rot 78:sc= 0.367 USER MOD Single : D 47 THR OG1 : rot -70:sc= -0.205 USER MOD ----------------------------------------------------------------- ATOM 809 N GLY C 25 -7.205 10.516 -1.370 1.00 0.00 N ATOM 810 CA GLY C 25 -5.836 10.237 -0.849 1.00 0.00 C ATOM 811 C GLY C 25 -5.705 8.787 -0.471 1.00 0.00 C ATOM 812 O GLY C 25 -6.674 8.107 -0.133 1.00 0.00 O ATOM 0 HA2 GLY C 25 -5.093 10.491 -1.605 1.00 0.00 H new ATOM 0 HA3 GLY C 25 -5.635 10.865 0.019 1.00 0.00 H new ATOM 818 N GLN C 26 -4.474 8.325 -0.581 1.00 0.00 N ATOM 819 CA GLN C 26 -4.144 6.997 -0.320 1.00 0.00 C ATOM 820 C GLN C 26 -3.161 6.785 0.875 1.00 0.00 C ATOM 821 O GLN C 26 -3.548 6.138 1.830 1.00 0.00 O ATOM 822 CB GLN C 26 -3.751 6.442 -1.670 1.00 0.00 C ATOM 823 CG GLN C 26 -2.970 7.425 -2.432 1.00 0.00 C ATOM 824 CD GLN C 26 -3.895 8.524 -2.849 1.00 0.00 C ATOM 825 OE1 GLN C 26 -3.455 9.711 -2.818 1.00 0.00 O flip ATOM 826 NE2 GLN C 26 -5.053 8.287 -3.191 1.00 0.00 N flip ATOM 0 H GLN C 26 -3.681 8.901 -0.863 1.00 0.00 H new ATOM 0 HA GLN C 26 -4.978 6.422 0.083 1.00 0.00 H new ATOM 0 HB2 GLN C 26 -3.167 5.531 -1.538 1.00 0.00 H new ATOM 0 HB3 GLN C 26 -4.645 6.169 -2.230 1.00 0.00 H new ATOM 0 HG2 GLN C 26 -2.157 7.821 -1.823 1.00 0.00 H new ATOM 0 HG3 GLN C 26 -2.516 6.957 -3.305 1.00 0.00 H new ATOM 0 HE21 GLN C 26 -5.392 7.325 -3.211 1.00 0.00 H new ATOM 0 HE22 GLN C 26 -5.674 9.052 -3.455 1.00 0.00 H new ATOM 835 N TRP C 27 -1.902 7.251 0.817 1.00 0.00 N ATOM 836 CA TRP C 27 -0.893 6.981 1.901 1.00 0.00 C ATOM 837 C TRP C 27 -0.052 8.155 2.238 1.00 0.00 C ATOM 838 O TRP C 27 0.205 8.533 3.382 1.00 0.00 O ATOM 839 CB TRP C 27 0.092 6.000 1.328 1.00 0.00 C ATOM 840 CG TRP C 27 -0.292 5.876 -0.041 1.00 0.00 C ATOM 841 CD1 TRP C 27 -1.425 5.484 -0.463 1.00 0.00 C ATOM 842 CD2 TRP C 27 0.398 6.243 -1.161 1.00 0.00 C ATOM 843 NE1 TRP C 27 -1.498 5.722 -1.767 1.00 0.00 N ATOM 844 CE2 TRP C 27 -0.414 6.148 -2.239 1.00 0.00 C ATOM 845 CE3 TRP C 27 1.594 6.656 -1.328 1.00 0.00 C ATOM 846 CZ2 TRP C 27 -0.055 6.483 -3.446 1.00 0.00 C ATOM 847 CZ3 TRP C 27 2.017 7.005 -2.572 1.00 0.00 C ATOM 848 CH2 TRP C 27 1.154 6.921 -3.628 1.00 0.00 C ATOM 0 H TRP C 27 -1.543 7.814 0.045 1.00 0.00 H new ATOM 0 HA TRP C 27 -1.449 6.660 2.782 1.00 0.00 H new ATOM 0 HB2 TRP C 27 1.116 6.362 1.423 1.00 0.00 H new ATOM 0 HB3 TRP C 27 0.044 5.041 1.843 1.00 0.00 H new ATOM 0 HD1 TRP C 27 -2.200 5.032 0.139 1.00 0.00 H new ATOM 0 HE1 TRP C 27 -2.340 5.575 -2.324 1.00 0.00 H new ATOM 0 HE3 TRP C 27 2.266 6.728 -0.486 1.00 0.00 H new ATOM 0 HZ2 TRP C 27 -0.744 6.399 -4.273 1.00 0.00 H new ATOM 0 HZ3 TRP C 27 3.030 7.347 -2.725 1.00 0.00 H new ATOM 0 HH2 TRP C 27 1.477 7.219 -4.614 1.00 0.00 H new ATOM 859 N ASN C 28 0.445 8.604 1.150 1.00 0.00 N ATOM 860 CA ASN C 28 1.403 9.649 1.035 1.00 0.00 C ATOM 861 C ASN C 28 0.982 10.331 -0.224 1.00 0.00 C ATOM 862 O ASN C 28 1.712 10.601 -1.182 1.00 0.00 O ATOM 863 CB ASN C 28 2.647 8.866 0.807 1.00 0.00 C ATOM 864 CG ASN C 28 2.881 8.846 -0.673 1.00 0.00 C ATOM 865 OD1 ASN C 28 1.784 8.747 -1.392 1.00 0.00 O flip ATOM 866 ND2 ASN C 28 4.003 8.917 -1.175 1.00 0.00 N flip ATOM 0 H ASN C 28 0.176 8.225 0.242 1.00 0.00 H new ATOM 0 HA ASN C 28 1.509 10.365 1.850 1.00 0.00 H new ATOM 0 HB2 ASN C 28 3.491 9.321 1.326 1.00 0.00 H new ATOM 0 HB3 ASN C 28 2.543 7.853 1.196 1.00 0.00 H new ATOM 0 HD21 ASN C 28 4.826 8.993 -0.577 1.00 0.00 H new ATOM 0 HD22 ASN C 28 4.110 8.900 -2.189 1.00 0.00 H new ATOM 873 N LYS C 29 -0.249 10.245 -0.257 1.00 0.00 N ATOM 874 CA LYS C 29 -1.027 10.370 -1.351 1.00 0.00 C ATOM 875 C LYS C 29 -0.752 11.373 -2.360 1.00 0.00 C ATOM 876 O LYS C 29 -0.763 12.583 -2.142 1.00 0.00 O ATOM 877 CB LYS C 29 -2.237 10.871 -0.727 1.00 0.00 C ATOM 878 CG LYS C 29 -2.777 9.861 0.183 1.00 0.00 C ATOM 879 CD LYS C 29 -2.344 10.029 1.597 1.00 0.00 C ATOM 880 CE LYS C 29 -3.173 9.051 2.412 1.00 0.00 C ATOM 881 NZ LYS C 29 -3.704 9.724 3.630 1.00 0.00 N ATOM 0 H LYS C 29 -0.795 10.064 0.586 1.00 0.00 H new ATOM 0 HA LYS C 29 -0.960 9.428 -1.895 1.00 0.00 H new ATOM 0 HB2 LYS C 29 -2.022 11.789 -0.180 1.00 0.00 H new ATOM 0 HB3 LYS C 29 -2.975 11.119 -1.490 1.00 0.00 H new ATOM 0 HG2 LYS C 29 -3.866 9.893 0.141 1.00 0.00 H new ATOM 0 HG3 LYS C 29 -2.473 8.874 -0.165 1.00 0.00 H new ATOM 0 HD2 LYS C 29 -1.279 9.822 1.706 1.00 0.00 H new ATOM 0 HD3 LYS C 29 -2.506 11.053 1.935 1.00 0.00 H new ATOM 0 HE2 LYS C 29 -3.997 8.669 1.809 1.00 0.00 H new ATOM 0 HE3 LYS C 29 -2.563 8.194 2.697 1.00 0.00 H new ATOM 0 HZ1 LYS C 29 -4.270 9.048 4.182 1.00 0.00 H new ATOM 0 HZ2 LYS C 29 -2.912 10.067 4.210 1.00 0.00 H new ATOM 0 HZ3 LYS C 29 -4.302 10.528 3.350 1.00 0.00 H new ATOM 895 N PRO C 30 -0.595 10.799 -3.540 1.00 0.00 N ATOM 896 CA PRO C 30 -0.362 11.456 -4.764 1.00 0.00 C ATOM 897 C PRO C 30 0.034 12.836 -4.429 1.00 0.00 C ATOM 898 O PRO C 30 -0.330 13.870 -4.989 1.00 0.00 O ATOM 899 CB PRO C 30 -1.672 11.067 -5.371 1.00 0.00 C ATOM 900 CG PRO C 30 -1.692 9.560 -5.015 1.00 0.00 C ATOM 901 CD PRO C 30 -0.680 9.403 -3.894 1.00 0.00 C ATOM 0 HA PRO C 30 0.435 11.240 -5.476 1.00 0.00 H new ATOM 0 HB2 PRO C 30 -2.511 11.610 -4.936 1.00 0.00 H new ATOM 0 HB3 PRO C 30 -1.702 11.242 -6.446 1.00 0.00 H new ATOM 0 HG2 PRO C 30 -2.685 9.244 -4.696 1.00 0.00 H new ATOM 0 HG3 PRO C 30 -1.424 8.948 -5.876 1.00 0.00 H new ATOM 0 HD2 PRO C 30 -1.036 8.774 -3.078 1.00 0.00 H new ATOM 0 HD3 PRO C 30 0.270 8.985 -4.228 1.00 0.00 H new ATOM 909 N SER C 31 0.887 12.678 -3.453 1.00 0.00 N ATOM 910 CA SER C 31 1.628 13.656 -2.765 1.00 0.00 C ATOM 911 C SER C 31 2.999 13.129 -2.912 1.00 0.00 C ATOM 912 O SER C 31 3.842 13.233 -2.027 1.00 0.00 O ATOM 913 CB SER C 31 1.282 13.640 -1.297 1.00 0.00 C ATOM 914 OG SER C 31 0.246 14.576 -1.026 1.00 0.00 O ATOM 0 H SER C 31 1.089 11.745 -3.093 1.00 0.00 H new ATOM 0 HA SER C 31 1.463 14.669 -3.132 1.00 0.00 H new ATOM 0 HB2 SER C 31 0.965 12.640 -1.002 1.00 0.00 H new ATOM 0 HB3 SER C 31 2.165 13.882 -0.705 1.00 0.00 H new ATOM 0 HG SER C 31 -0.614 14.204 -1.313 1.00 0.00 H new ATOM 920 N LYS C 32 3.118 12.454 -4.036 1.00 0.00 N ATOM 921 CA LYS C 32 4.282 11.693 -4.394 1.00 0.00 C ATOM 922 C LYS C 32 5.517 12.527 -4.139 1.00 0.00 C ATOM 923 O LYS C 32 5.984 13.300 -4.974 1.00 0.00 O ATOM 924 CB LYS C 32 4.213 11.401 -5.911 1.00 0.00 C ATOM 925 CG LYS C 32 2.819 10.911 -6.295 1.00 0.00 C ATOM 926 CD LYS C 32 2.776 9.388 -6.333 1.00 0.00 C ATOM 927 CE LYS C 32 3.242 8.815 -4.996 1.00 0.00 C ATOM 928 NZ LYS C 32 2.460 9.427 -3.885 1.00 0.00 N ATOM 0 H LYS C 32 2.382 12.423 -4.742 1.00 0.00 H new ATOM 0 HA LYS C 32 4.322 10.772 -3.813 1.00 0.00 H new ATOM 0 HB2 LYS C 32 4.456 12.303 -6.473 1.00 0.00 H new ATOM 0 HB3 LYS C 32 4.956 10.649 -6.177 1.00 0.00 H new ATOM 0 HG2 LYS C 32 2.087 11.283 -5.578 1.00 0.00 H new ATOM 0 HG3 LYS C 32 2.543 11.312 -7.270 1.00 0.00 H new ATOM 0 HD2 LYS C 32 1.762 9.051 -6.548 1.00 0.00 H new ATOM 0 HD3 LYS C 32 3.412 9.019 -7.137 1.00 0.00 H new ATOM 0 HE2 LYS C 32 3.115 7.733 -4.990 1.00 0.00 H new ATOM 0 HE3 LYS C 32 4.305 9.012 -4.856 1.00 0.00 H new ATOM 0 HZ1 LYS C 32 3.062 10.097 -3.365 1.00 0.00 H new ATOM 0 HZ2 LYS C 32 1.638 9.930 -4.275 1.00 0.00 H new ATOM 0 HZ3 LYS C 32 2.134 8.681 -3.238 1.00 0.00 H new ATOM 942 N PRO C 33 6.019 12.351 -2.935 1.00 0.00 N ATOM 943 CA PRO C 33 7.224 13.047 -2.401 1.00 0.00 C ATOM 944 C PRO C 33 8.489 12.393 -2.905 1.00 0.00 C ATOM 945 O PRO C 33 9.246 12.982 -3.677 1.00 0.00 O ATOM 946 CB PRO C 33 7.123 12.869 -0.878 1.00 0.00 C ATOM 947 CG PRO C 33 5.876 12.085 -0.615 1.00 0.00 C ATOM 948 CD PRO C 33 5.473 11.431 -1.930 1.00 0.00 C ATOM 0 HA PRO C 33 7.262 14.092 -2.709 1.00 0.00 H new ATOM 0 HB2 PRO C 33 7.997 12.345 -0.491 1.00 0.00 H new ATOM 0 HB3 PRO C 33 7.084 13.837 -0.378 1.00 0.00 H new ATOM 0 HG2 PRO C 33 6.050 11.331 0.153 1.00 0.00 H new ATOM 0 HG3 PRO C 33 5.082 12.736 -0.249 1.00 0.00 H new ATOM 0 HD2 PRO C 33 5.893 10.430 -2.029 1.00 0.00 H new ATOM 0 HD3 PRO C 33 4.391 11.333 -2.018 1.00 0.00 H new ATOM 956 N LYS C 34 8.683 11.137 -2.512 1.00 0.00 N ATOM 957 CA LYS C 34 9.825 10.403 -2.995 1.00 0.00 C ATOM 958 C LYS C 34 9.391 9.905 -4.320 1.00 0.00 C ATOM 959 O LYS C 34 10.164 9.624 -5.236 1.00 0.00 O ATOM 960 CB LYS C 34 10.184 9.208 -2.116 1.00 0.00 C ATOM 961 CG LYS C 34 8.937 8.599 -1.455 1.00 0.00 C ATOM 962 CD LYS C 34 8.373 9.475 -0.331 1.00 0.00 C ATOM 963 CE LYS C 34 9.418 10.454 0.216 1.00 0.00 C ATOM 964 NZ LYS C 34 8.806 11.274 1.300 1.00 0.00 N ATOM 0 H LYS C 34 8.074 10.624 -1.875 1.00 0.00 H new ATOM 0 HA LYS C 34 10.711 11.038 -3.012 1.00 0.00 H new ATOM 0 HB2 LYS C 34 10.685 8.450 -2.718 1.00 0.00 H new ATOM 0 HB3 LYS C 34 10.889 9.520 -1.346 1.00 0.00 H new ATOM 0 HG2 LYS C 34 8.168 8.447 -2.212 1.00 0.00 H new ATOM 0 HG3 LYS C 34 9.187 7.617 -1.053 1.00 0.00 H new ATOM 0 HD2 LYS C 34 7.514 10.033 -0.703 1.00 0.00 H new ATOM 0 HD3 LYS C 34 8.014 8.839 0.478 1.00 0.00 H new ATOM 0 HE2 LYS C 34 10.279 9.907 0.600 1.00 0.00 H new ATOM 0 HE3 LYS C 34 9.781 11.100 -0.583 1.00 0.00 H new ATOM 0 HZ1 LYS C 34 8.996 12.281 1.123 1.00 0.00 H new ATOM 0 HZ2 LYS C 34 7.779 11.114 1.319 1.00 0.00 H new ATOM 0 HZ3 LYS C 34 9.216 11.000 2.216 1.00 0.00 H new ATOM 978 N THR C 35 8.091 9.832 -4.355 1.00 0.00 N ATOM 979 CA THR C 35 7.345 9.406 -5.483 1.00 0.00 C ATOM 980 C THR C 35 7.526 7.947 -5.702 1.00 0.00 C ATOM 981 O THR C 35 7.507 7.433 -6.820 1.00 0.00 O ATOM 982 CB THR C 35 7.703 10.230 -6.685 1.00 0.00 C ATOM 983 OG1 THR C 35 9.044 9.979 -7.076 1.00 0.00 O ATOM 984 CG2 THR C 35 7.520 11.699 -6.312 1.00 0.00 C ATOM 0 H THR C 35 7.505 10.081 -3.558 1.00 0.00 H new ATOM 0 HA THR C 35 6.282 9.564 -5.300 1.00 0.00 H new ATOM 0 HB THR C 35 7.061 9.971 -7.527 1.00 0.00 H new ATOM 0 HG1 THR C 35 9.441 9.315 -6.475 1.00 0.00 H new ATOM 0 HG21 THR C 35 7.773 12.326 -7.167 1.00 0.00 H new ATOM 0 HG22 THR C 35 6.483 11.876 -6.027 1.00 0.00 H new ATOM 0 HG23 THR C 35 8.173 11.946 -5.475 1.00 0.00 H new ATOM 992 N ASN C 36 7.645 7.306 -4.574 1.00 0.00 N ATOM 993 CA ASN C 36 7.774 5.875 -4.509 1.00 0.00 C ATOM 994 C ASN C 36 8.157 5.311 -5.871 1.00 0.00 C ATOM 995 O ASN C 36 9.242 5.626 -6.332 1.00 0.00 O ATOM 996 CB ASN C 36 6.431 5.321 -4.048 1.00 0.00 C ATOM 997 CG ASN C 36 5.752 6.329 -3.127 1.00 0.00 C ATOM 998 OD1 ASN C 36 5.205 7.396 -3.637 1.00 0.00 O flip ATOM 999 ND2 ASN C 36 5.718 6.143 -1.914 1.00 0.00 N flip ATOM 1000 OXT ASN C 36 7.361 4.586 -6.438 1.00 0.00 O ATOM 0 H ASN C 36 7.655 7.766 -3.663 1.00 0.00 H new ATOM 0 HA ASN C 36 8.561 5.589 -3.812 1.00 0.00 H new ATOM 0 HB2 ASN C 36 5.796 5.115 -4.910 1.00 0.00 H new ATOM 0 HB3 ASN C 36 6.576 4.376 -3.525 1.00 0.00 H new ATOM 0 HD21 ASN C 36 6.146 5.308 -1.514 1.00 0.00 H new ATOM 0 HD22 ASN C 36 5.262 6.823 -1.306 1.00 0.00 H new ATOM 1008 N GLY D 37 -7.311 -10.484 1.206 1.00 0.00 N ATOM 1009 CA GLY D 37 -5.933 -10.231 0.698 1.00 0.00 C ATOM 1010 C GLY D 37 -5.761 -8.777 0.350 1.00 0.00 C ATOM 1011 O GLY D 37 -6.711 -8.062 0.036 1.00 0.00 O ATOM 0 HA2 GLY D 37 -5.202 -10.520 1.453 1.00 0.00 H new ATOM 0 HA3 GLY D 37 -5.744 -10.847 -0.181 1.00 0.00 H new ATOM 1017 N GLN D 38 -4.516 -8.353 0.460 1.00 0.00 N ATOM 1018 CA GLN D 38 -4.151 -7.032 0.226 1.00 0.00 C ATOM 1019 C GLN D 38 -3.186 -6.833 -0.984 1.00 0.00 C ATOM 1020 O GLN D 38 -3.566 -6.149 -1.915 1.00 0.00 O ATOM 1021 CB GLN D 38 -3.704 -6.528 1.588 1.00 0.00 C ATOM 1022 CG GLN D 38 -2.933 -7.553 2.301 1.00 0.00 C ATOM 1023 CD GLN D 38 -3.879 -8.634 2.716 1.00 0.00 C ATOM 1024 OE1 GLN D 38 -3.493 -9.832 2.596 1.00 0.00 O flip ATOM 1025 NE2 GLN D 38 -5.003 -8.371 3.143 1.00 0.00 N flip ATOM 0 H GLN D 38 -3.737 -8.957 0.722 1.00 0.00 H new ATOM 0 HA GLN D 38 -4.971 -6.413 -0.139 1.00 0.00 H new ATOM 0 HB2 GLN D 38 -3.097 -5.631 1.466 1.00 0.00 H new ATOM 0 HB3 GLN D 38 -4.575 -6.246 2.179 1.00 0.00 H new ATOM 0 HG2 GLN D 38 -2.150 -7.957 1.659 1.00 0.00 H new ATOM 0 HG3 GLN D 38 -2.440 -7.122 3.172 1.00 0.00 H new ATOM 0 HE21 GLN D 38 -5.300 -7.399 3.234 1.00 0.00 H new ATOM 0 HE22 GLN D 38 -5.638 -9.125 3.406 1.00 0.00 H new ATOM 1034 N TRP D 39 -1.944 -7.353 -0.968 1.00 0.00 N ATOM 1035 CA TRP D 39 -0.954 -7.096 -2.075 1.00 0.00 C ATOM 1036 C TRP D 39 -0.133 -8.280 -2.447 1.00 0.00 C ATOM 1037 O TRP D 39 0.099 -8.638 -3.602 1.00 0.00 O ATOM 1038 CB TRP D 39 0.060 -6.133 -1.515 1.00 0.00 C ATOM 1039 CG TRP D 39 -0.282 -6.022 -0.134 1.00 0.00 C ATOM 1040 CD1 TRP D 39 -1.391 -5.608 0.328 1.00 0.00 C ATOM 1041 CD2 TRP D 39 0.436 -6.418 0.958 1.00 0.00 C ATOM 1042 NE1 TRP D 39 -1.428 -5.875 1.635 1.00 0.00 N ATOM 1043 CE2 TRP D 39 -0.336 -6.329 2.063 1.00 0.00 C ATOM 1044 CE3 TRP D 39 1.628 -6.857 1.076 1.00 0.00 C ATOM 1045 CZ2 TRP D 39 0.058 -6.692 3.253 1.00 0.00 C ATOM 1046 CZ3 TRP D 39 2.089 -7.236 2.292 1.00 0.00 C ATOM 1047 CH2 TRP D 39 1.272 -7.158 3.380 1.00 0.00 C ATOM 0 H TRP D 39 -1.589 -7.948 -0.219 1.00 0.00 H new ATOM 0 HA TRP D 39 -1.528 -6.766 -2.941 1.00 0.00 H new ATOM 0 HB2 TRP D 39 1.076 -6.506 -1.644 1.00 0.00 H new ATOM 0 HB3 TRP D 39 0.009 -5.166 -2.016 1.00 0.00 H new ATOM 0 HD1 TRP D 39 -2.171 -5.123 -0.240 1.00 0.00 H new ATOM 0 HE1 TRP D 39 -2.250 -5.727 2.221 1.00 0.00 H new ATOM 0 HE3 TRP D 39 2.268 -6.926 0.209 1.00 0.00 H new ATOM 0 HZ2 TRP D 39 -0.599 -6.610 4.106 1.00 0.00 H new ATOM 0 HZ3 TRP D 39 3.101 -7.599 2.399 1.00 0.00 H new ATOM 0 HH2 TRP D 39 1.628 -7.481 4.347 1.00 0.00 H new ATOM 1058 N ASN D 40 0.378 -8.758 -1.377 1.00 0.00 N ATOM 1059 CA ASN D 40 1.327 -9.820 -1.303 1.00 0.00 C ATOM 1060 C ASN D 40 0.927 -10.528 -0.054 1.00 0.00 C ATOM 1061 O ASN D 40 1.680 -10.843 0.874 1.00 0.00 O ATOM 1062 CB ASN D 40 2.581 -9.057 -1.069 1.00 0.00 C ATOM 1063 CG ASN D 40 2.816 -9.075 0.410 1.00 0.00 C ATOM 1064 OD1 ASN D 40 1.724 -8.963 1.137 1.00 0.00 O flip ATOM 1065 ND2 ASN D 40 3.928 -9.200 0.907 1.00 0.00 N flip ATOM 0 H ASN D 40 0.130 -8.395 -0.456 1.00 0.00 H new ATOM 0 HA ASN D 40 1.407 -10.514 -2.140 1.00 0.00 H new ATOM 0 HB2 ASN D 40 3.417 -9.511 -1.601 1.00 0.00 H new ATOM 0 HB3 ASN D 40 2.488 -8.035 -1.435 1.00 0.00 H new ATOM 0 HD21 ASN D 40 4.748 -9.284 0.307 1.00 0.00 H new ATOM 0 HD22 ASN D 40 4.034 -9.220 1.921 1.00 0.00 H new ATOM 1072 N LYS D 41 -0.297 -10.410 0.016 1.00 0.00 N ATOM 1073 CA LYS D 41 -1.046 -10.544 1.125 1.00 0.00 C ATOM 1074 C LYS D 41 -0.781 -11.578 2.103 1.00 0.00 C ATOM 1075 O LYS D 41 -0.797 -12.782 1.852 1.00 0.00 O ATOM 1076 CB LYS D 41 -2.285 -10.998 0.517 1.00 0.00 C ATOM 1077 CG LYS D 41 -2.854 -9.942 -0.316 1.00 0.00 C ATOM 1078 CD LYS D 41 -2.508 -10.064 -1.760 1.00 0.00 C ATOM 1079 CE LYS D 41 -3.383 -9.062 -2.497 1.00 0.00 C ATOM 1080 NZ LYS D 41 -4.015 -9.714 -3.680 1.00 0.00 N ATOM 0 H LYS D 41 -0.860 -10.191 -0.806 1.00 0.00 H new ATOM 0 HA LYS D 41 -0.933 -9.619 1.691 1.00 0.00 H new ATOM 0 HB2 LYS D 41 -2.098 -11.886 -0.086 1.00 0.00 H new ATOM 0 HB3 LYS D 41 -2.996 -11.283 1.292 1.00 0.00 H new ATOM 0 HG2 LYS D 41 -3.939 -9.953 -0.210 1.00 0.00 H new ATOM 0 HG3 LYS D 41 -2.507 -8.976 0.051 1.00 0.00 H new ATOM 0 HD2 LYS D 41 -1.452 -9.853 -1.925 1.00 0.00 H new ATOM 0 HD3 LYS D 41 -2.690 -11.077 -2.119 1.00 0.00 H new ATOM 0 HE2 LYS D 41 -4.153 -8.677 -1.828 1.00 0.00 H new ATOM 0 HE3 LYS D 41 -2.784 -8.209 -2.817 1.00 0.00 H new ATOM 0 HZ1 LYS D 41 -4.612 -9.024 -4.179 1.00 0.00 H new ATOM 0 HZ2 LYS D 41 -3.274 -10.060 -4.323 1.00 0.00 H new ATOM 0 HZ3 LYS D 41 -4.601 -10.513 -3.364 1.00 0.00 H new ATOM 1094 N PRO D 42 -0.632 -11.040 3.298 1.00 0.00 N ATOM 1095 CA PRO D 42 -0.415 -11.734 4.502 1.00 0.00 C ATOM 1096 C PRO D 42 -0.015 -13.104 4.138 1.00 0.00 C ATOM 1097 O PRO D 42 -0.376 -14.151 4.676 1.00 0.00 O ATOM 1098 CB PRO D 42 -1.725 -11.352 5.111 1.00 0.00 C ATOM 1099 CG PRO D 42 -1.732 -9.837 4.797 1.00 0.00 C ATOM 1100 CD PRO D 42 -0.714 -9.652 3.687 1.00 0.00 C ATOM 0 HA PRO D 42 0.377 -11.545 5.227 1.00 0.00 H new ATOM 0 HB2 PRO D 42 -2.565 -11.876 4.656 1.00 0.00 H new ATOM 0 HB3 PRO D 42 -1.763 -11.557 6.181 1.00 0.00 H new ATOM 0 HG2 PRO D 42 -2.721 -9.505 4.482 1.00 0.00 H new ATOM 0 HG3 PRO D 42 -1.465 -9.252 5.677 1.00 0.00 H new ATOM 0 HD2 PRO D 42 -1.064 -9.000 2.886 1.00 0.00 H new ATOM 0 HD3 PRO D 42 0.235 -9.246 4.037 1.00 0.00 H new ATOM 1108 N SER D 43 0.856 -12.920 3.181 1.00 0.00 N ATOM 1109 CA SER D 43 1.621 -13.885 2.495 1.00 0.00 C ATOM 1110 C SER D 43 2.996 -13.374 2.720 1.00 0.00 C ATOM 1111 O SER D 43 3.893 -13.485 1.889 1.00 0.00 O ATOM 1112 CB SER D 43 1.324 -13.835 1.013 1.00 0.00 C ATOM 1113 OG SER D 43 0.398 -14.855 0.666 1.00 0.00 O ATOM 0 H SER D 43 1.056 -11.980 2.838 1.00 0.00 H new ATOM 0 HA SER D 43 1.440 -14.908 2.824 1.00 0.00 H new ATOM 0 HB2 SER D 43 0.918 -12.859 0.748 1.00 0.00 H new ATOM 0 HB3 SER D 43 2.246 -13.961 0.445 1.00 0.00 H new ATOM 0 HG SER D 43 -0.506 -14.578 0.925 1.00 0.00 H new ATOM 1119 N LYS D 44 3.053 -12.708 3.858 1.00 0.00 N ATOM 1120 CA LYS D 44 4.195 -11.965 4.314 1.00 0.00 C ATOM 1121 C LYS D 44 5.460 -12.770 4.176 1.00 0.00 C ATOM 1122 O LYS D 44 5.854 -13.557 5.036 1.00 0.00 O ATOM 1123 CB LYS D 44 3.971 -11.705 5.800 1.00 0.00 C ATOM 1124 CG LYS D 44 2.543 -11.229 5.970 1.00 0.00 C ATOM 1125 CD LYS D 44 2.469 -10.111 6.986 1.00 0.00 C ATOM 1126 CE LYS D 44 2.676 -8.788 6.265 1.00 0.00 C ATOM 1127 NZ LYS D 44 3.511 -7.883 7.103 1.00 0.00 N ATOM 0 H LYS D 44 2.270 -12.673 4.510 1.00 0.00 H new ATOM 0 HA LYS D 44 4.300 -11.052 3.728 1.00 0.00 H new ATOM 0 HB2 LYS D 44 4.144 -12.613 6.378 1.00 0.00 H new ATOM 0 HB3 LYS D 44 4.671 -10.955 6.168 1.00 0.00 H new ATOM 0 HG2 LYS D 44 2.153 -10.883 5.013 1.00 0.00 H new ATOM 0 HG3 LYS D 44 1.913 -12.059 6.289 1.00 0.00 H new ATOM 0 HD2 LYS D 44 1.502 -10.121 7.490 1.00 0.00 H new ATOM 0 HD3 LYS D 44 3.230 -10.247 7.754 1.00 0.00 H new ATOM 0 HE2 LYS D 44 3.161 -8.959 5.304 1.00 0.00 H new ATOM 0 HE3 LYS D 44 1.713 -8.321 6.058 1.00 0.00 H new ATOM 0 HZ1 LYS D 44 3.997 -7.195 6.493 1.00 0.00 H new ATOM 0 HZ2 LYS D 44 2.904 -7.377 7.779 1.00 0.00 H new ATOM 0 HZ3 LYS D 44 4.216 -8.444 7.623 1.00 0.00 H new ATOM 1141 N PRO D 45 6.097 -12.515 3.069 1.00 0.00 N ATOM 1142 CA PRO D 45 7.383 -13.128 2.670 1.00 0.00 C ATOM 1143 C PRO D 45 8.509 -12.337 3.274 1.00 0.00 C ATOM 1144 O PRO D 45 9.402 -12.860 3.941 1.00 0.00 O ATOM 1145 CB PRO D 45 7.422 -12.957 1.153 1.00 0.00 C ATOM 1146 CG PRO D 45 6.361 -11.961 0.788 1.00 0.00 C ATOM 1147 CD PRO D 45 5.625 -11.560 2.057 1.00 0.00 C ATOM 0 HA PRO D 45 7.476 -14.167 2.987 1.00 0.00 H new ATOM 0 HB2 PRO D 45 8.403 -12.608 0.831 1.00 0.00 H new ATOM 0 HB3 PRO D 45 7.243 -13.909 0.654 1.00 0.00 H new ATOM 0 HG2 PRO D 45 6.808 -11.086 0.316 1.00 0.00 H new ATOM 0 HG3 PRO D 45 5.667 -12.393 0.067 1.00 0.00 H new ATOM 0 HD2 PRO D 45 5.854 -10.533 2.342 1.00 0.00 H new ATOM 0 HD3 PRO D 45 4.545 -11.621 1.926 1.00 0.00 H new ATOM 1155 N LYS D 46 8.399 -11.046 3.048 1.00 0.00 N ATOM 1156 CA LYS D 46 9.333 -10.098 3.571 1.00 0.00 C ATOM 1157 C LYS D 46 8.701 -9.552 4.811 1.00 0.00 C ATOM 1158 O LYS D 46 9.355 -9.181 5.786 1.00 0.00 O ATOM 1159 CB LYS D 46 9.599 -8.962 2.574 1.00 0.00 C ATOM 1160 CG LYS D 46 8.417 -8.761 1.593 1.00 0.00 C ATOM 1161 CD LYS D 46 7.652 -7.469 1.909 1.00 0.00 C ATOM 1162 CE LYS D 46 6.149 -7.752 1.958 1.00 0.00 C ATOM 1163 NZ LYS D 46 5.753 -8.121 3.345 1.00 0.00 N ATOM 0 H LYS D 46 7.651 -10.631 2.492 1.00 0.00 H new ATOM 0 HA LYS D 46 10.295 -10.570 3.769 1.00 0.00 H new ATOM 0 HB2 LYS D 46 9.779 -8.036 3.120 1.00 0.00 H new ATOM 0 HB3 LYS D 46 10.505 -9.180 2.009 1.00 0.00 H new ATOM 0 HG2 LYS D 46 8.791 -8.725 0.570 1.00 0.00 H new ATOM 0 HG3 LYS D 46 7.740 -9.613 1.655 1.00 0.00 H new ATOM 0 HD2 LYS D 46 7.986 -7.063 2.864 1.00 0.00 H new ATOM 0 HD3 LYS D 46 7.864 -6.716 1.150 1.00 0.00 H new ATOM 0 HE2 LYS D 46 5.593 -6.873 1.632 1.00 0.00 H new ATOM 0 HE3 LYS D 46 5.899 -8.560 1.271 1.00 0.00 H new ATOM 0 HZ1 LYS D 46 5.166 -8.979 3.322 1.00 0.00 H new ATOM 0 HZ2 LYS D 46 6.605 -8.300 3.913 1.00 0.00 H new ATOM 0 HZ3 LYS D 46 5.211 -7.342 3.770 1.00 0.00 H new ATOM 1177 N THR D 47 7.389 -9.537 4.734 1.00 0.00 N ATOM 1178 CA THR D 47 6.565 -9.070 5.810 1.00 0.00 C ATOM 1179 C THR D 47 6.812 -7.620 5.980 1.00 0.00 C ATOM 1180 O THR D 47 6.358 -6.972 6.923 1.00 0.00 O ATOM 1181 CB THR D 47 6.882 -9.854 7.061 1.00 0.00 C ATOM 1182 OG1 THR D 47 8.109 -9.400 7.616 1.00 0.00 O ATOM 1183 CG2 THR D 47 6.988 -11.338 6.693 1.00 0.00 C ATOM 0 H THR D 47 6.867 -9.852 3.916 1.00 0.00 H new ATOM 0 HA THR D 47 5.507 -9.219 5.596 1.00 0.00 H new ATOM 0 HB THR D 47 6.094 -9.713 7.801 1.00 0.00 H new ATOM 0 HG1 THR D 47 8.851 -9.677 7.039 1.00 0.00 H new ATOM 0 HG21 THR D 47 7.217 -11.919 7.586 1.00 0.00 H new ATOM 0 HG22 THR D 47 6.041 -11.677 6.272 1.00 0.00 H new ATOM 0 HG23 THR D 47 7.781 -11.475 5.958 1.00 0.00 H new ATOM 1191 N ASN D 48 7.504 -7.123 4.996 1.00 0.00 N ATOM 1192 CA ASN D 48 7.803 -5.722 4.937 1.00 0.00 C ATOM 1193 C ASN D 48 8.196 -5.221 6.325 1.00 0.00 C ATOM 1194 O ASN D 48 9.107 -5.795 6.898 1.00 0.00 O ATOM 1195 CB ASN D 48 6.541 -5.029 4.425 1.00 0.00 C ATOM 1196 CG ASN D 48 5.345 -5.468 5.271 1.00 0.00 C ATOM 1197 OD1 ASN D 48 4.565 -6.418 4.833 1.00 0.00 O flip ATOM 1198 ND2 ASN D 48 5.122 -4.950 6.364 1.00 0.00 N flip ATOM 1199 OXT ASN D 48 7.582 -4.288 6.799 1.00 0.00 O ATOM 0 H ASN D 48 7.874 -7.671 4.219 1.00 0.00 H new ATOM 0 HA ASN D 48 8.642 -5.511 4.273 1.00 0.00 H new ATOM 0 HB2 ASN D 48 6.660 -3.947 4.477 1.00 0.00 H new ATOM 0 HB3 ASN D 48 6.373 -5.281 3.378 1.00 0.00 H new ATOM 0 HD21 ASN D 48 5.729 -4.207 6.710 1.00 0.00 H new ATOM 0 HD22 ASN D 48 4.330 -5.263 6.925 1.00 0.00 H new