USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=13 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+ 154:sc= -2.08! (180deg=-3.52!) USER MOD Set 1.2: D 48 ASN :FLIP amide:sc= -6.64! C(o=-26!,f=-8.7!) USER MOD Set 2.1: D 40 ASN : amide:sc= -37.6! C(o=-43!,f=-56!) USER MOD Set 2.2: D 46 LYS NZ :NH3+ -157:sc= -5.18! (180deg=-5.06!) USER MOD Set 3.1: C 28 ASN :FLIP amide:sc= -29.6! C(o=-57!,f=-39!) USER MOD Set 3.2: C 32 LYS NZ :NH3+ -107:sc= -6.78! (180deg=-12.8!) USER MOD Set 3.3: C 36 ASN :FLIP amide:sc= -2.67 F(o=-49!,f=-39) 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 71:sc= 0.972 USER MOD Single : C 34 LYS NZ :NH3+ -130:sc= -1.72! (180deg=-3.6!) USER MOD Single : C 35 THR OG1 : rot 0:sc= -0.967! USER MOD Single : D 38 GLN :FLIP amide:sc= -17.6! 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 78:sc= 0.761 USER MOD Single : D 47 THR OG1 : rot -38:sc= 0.77 USER MOD ----------------------------------------------------------------- ATOM 809 N GLY C 25 -7.234 10.542 -1.466 1.00 0.00 N ATOM 810 CA GLY C 25 -5.871 10.266 -0.930 1.00 0.00 C ATOM 811 C GLY C 25 -5.742 8.818 -0.543 1.00 0.00 C ATOM 812 O GLY C 25 -6.714 8.142 -0.207 1.00 0.00 O ATOM 0 HA2 GLY C 25 -5.121 10.517 -1.680 1.00 0.00 H new ATOM 0 HA3 GLY C 25 -5.679 10.899 -0.064 1.00 0.00 H new ATOM 818 N GLN C 26 -4.511 8.355 -0.641 1.00 0.00 N ATOM 819 CA GLN C 26 -4.183 7.030 -0.370 1.00 0.00 C ATOM 820 C GLN C 26 -3.205 6.823 0.830 1.00 0.00 C ATOM 821 O GLN C 26 -3.595 6.181 1.788 1.00 0.00 O ATOM 822 CB GLN C 26 -3.787 6.464 -1.714 1.00 0.00 C ATOM 823 CG GLN C 26 -3.005 7.442 -2.482 1.00 0.00 C ATOM 824 CD GLN C 26 -3.928 8.539 -2.909 1.00 0.00 C ATOM 825 OE1 GLN C 26 -3.487 9.725 -2.888 1.00 0.00 O flip ATOM 826 NE2 GLN C 26 -5.087 8.301 -3.248 1.00 0.00 N flip ATOM 0 H GLN C 26 -3.716 8.929 -0.920 1.00 0.00 H new ATOM 0 HA GLN C 26 -5.019 6.460 0.035 1.00 0.00 H new ATOM 0 HB2 GLN C 26 -3.203 5.555 -1.573 1.00 0.00 H new ATOM 0 HB3 GLN C 26 -4.680 6.185 -2.274 1.00 0.00 H new ATOM 0 HG2 GLN C 26 -2.193 7.842 -1.875 1.00 0.00 H new ATOM 0 HG3 GLN C 26 -2.549 6.968 -3.351 1.00 0.00 H new ATOM 0 HE21 GLN C 26 -5.428 7.340 -3.260 1.00 0.00 H new ATOM 0 HE22 GLN C 26 -5.707 9.065 -3.517 1.00 0.00 H new ATOM 835 N TRP C 27 -1.944 7.286 0.773 1.00 0.00 N ATOM 836 CA TRP C 27 -0.937 7.021 1.862 1.00 0.00 C ATOM 837 C TRP C 27 -0.098 8.198 2.194 1.00 0.00 C ATOM 838 O TRP C 27 0.153 8.585 3.336 1.00 0.00 O ATOM 839 CB TRP C 27 0.050 6.037 1.297 1.00 0.00 C ATOM 840 CG TRP C 27 -0.331 5.906 -0.073 1.00 0.00 C ATOM 841 CD1 TRP C 27 -1.465 5.513 -0.494 1.00 0.00 C ATOM 842 CD2 TRP C 27 0.361 6.267 -1.195 1.00 0.00 C ATOM 843 NE1 TRP C 27 -1.535 5.744 -1.800 1.00 0.00 N ATOM 844 CE2 TRP C 27 -0.449 6.167 -2.272 1.00 0.00 C ATOM 845 CE3 TRP C 27 1.558 6.680 -1.361 1.00 0.00 C ATOM 846 CZ2 TRP C 27 -0.088 6.496 -3.481 1.00 0.00 C ATOM 847 CZ3 TRP C 27 1.983 7.023 -2.606 1.00 0.00 C ATOM 848 CH2 TRP C 27 1.120 6.934 -3.664 1.00 0.00 C ATOM 0 H TRP C 27 -1.582 7.843 -0.001 1.00 0.00 H new ATOM 0 HA TRP C 27 -1.495 6.703 2.743 1.00 0.00 H new ATOM 0 HB2 TRP C 27 1.073 6.400 1.393 1.00 0.00 H new ATOM 0 HB3 TRP C 27 0.001 5.080 1.817 1.00 0.00 H new ATOM 0 HD1 TRP C 27 -2.241 5.066 0.110 1.00 0.00 H new ATOM 0 HE1 TRP C 27 -2.376 5.595 -2.358 1.00 0.00 H new ATOM 0 HE3 TRP C 27 2.228 6.756 -0.518 1.00 0.00 H new ATOM 0 HZ2 TRP C 27 -0.776 6.406 -4.308 1.00 0.00 H new ATOM 0 HZ3 TRP C 27 2.996 7.364 -2.759 1.00 0.00 H new ATOM 0 HH2 TRP C 27 1.444 7.228 -4.651 1.00 0.00 H new ATOM 859 N ASN C 28 0.402 8.640 1.104 1.00 0.00 N ATOM 860 CA ASN C 28 1.358 9.687 0.986 1.00 0.00 C ATOM 861 C ASN C 28 0.939 10.360 -0.278 1.00 0.00 C ATOM 862 O ASN C 28 1.673 10.630 -1.235 1.00 0.00 O ATOM 863 CB ASN C 28 2.604 8.903 0.764 1.00 0.00 C ATOM 864 CG ASN C 28 2.841 8.877 -0.715 1.00 0.00 C ATOM 865 OD1 ASN C 28 1.747 8.771 -1.434 1.00 0.00 O flip ATOM 866 ND2 ASN C 28 3.964 8.950 -1.214 1.00 0.00 N flip ATOM 0 H ASN C 28 0.137 8.254 0.198 1.00 0.00 H new ATOM 0 HA ASN C 28 1.461 10.408 1.797 1.00 0.00 H new ATOM 0 HB2 ASN C 28 3.446 9.361 1.283 1.00 0.00 H new ATOM 0 HB3 ASN C 28 2.500 7.892 1.157 1.00 0.00 H new ATOM 0 HD21 ASN C 28 4.785 9.031 -0.614 1.00 0.00 H new ATOM 0 HD22 ASN C 28 4.074 8.929 -2.228 1.00 0.00 H new ATOM 873 N LYS C 29 -0.291 10.272 -0.315 1.00 0.00 N ATOM 874 CA LYS C 29 -1.067 10.391 -1.413 1.00 0.00 C ATOM 875 C LYS C 29 -0.796 11.388 -2.425 1.00 0.00 C ATOM 876 O LYS C 29 -0.815 12.600 -2.214 1.00 0.00 O ATOM 877 CB LYS C 29 -2.278 10.895 -0.792 1.00 0.00 C ATOM 878 CG LYS C 29 -2.819 9.891 0.124 1.00 0.00 C ATOM 879 CD LYS C 29 -2.390 10.068 1.537 1.00 0.00 C ATOM 880 CE LYS C 29 -3.222 9.093 2.354 1.00 0.00 C ATOM 881 NZ LYS C 29 -3.757 9.772 3.568 1.00 0.00 N ATOM 0 H LYS C 29 -0.839 10.093 0.527 1.00 0.00 H new ATOM 0 HA LYS C 29 -0.995 9.447 -1.952 1.00 0.00 H new ATOM 0 HB2 LYS C 29 -2.064 11.817 -0.251 1.00 0.00 H new ATOM 0 HB3 LYS C 29 -3.016 11.138 -1.557 1.00 0.00 H new ATOM 0 HG2 LYS C 29 -3.908 9.922 0.079 1.00 0.00 H new ATOM 0 HG3 LYS C 29 -2.514 8.901 -0.216 1.00 0.00 H new ATOM 0 HD2 LYS C 29 -1.326 9.862 1.650 1.00 0.00 H new ATOM 0 HD3 LYS C 29 -2.553 11.093 1.869 1.00 0.00 H new ATOM 0 HE2 LYS C 29 -4.044 8.709 1.750 1.00 0.00 H new ATOM 0 HE3 LYS C 29 -2.613 8.237 2.645 1.00 0.00 H new ATOM 0 HZ1 LYS C 29 -4.325 9.098 4.121 1.00 0.00 H new ATOM 0 HZ2 LYS C 29 -2.967 10.118 4.149 1.00 0.00 H new ATOM 0 HZ3 LYS C 29 -4.354 10.575 3.282 1.00 0.00 H new ATOM 895 N PRO C 30 -0.634 10.810 -3.604 1.00 0.00 N ATOM 896 CA PRO C 30 -0.407 11.464 -4.832 1.00 0.00 C ATOM 897 C PRO C 30 -0.018 12.846 -4.500 1.00 0.00 C ATOM 898 O PRO C 30 -0.386 13.878 -5.062 1.00 0.00 O ATOM 899 CB PRO C 30 -1.716 11.062 -5.434 1.00 0.00 C ATOM 900 CG PRO C 30 -1.722 9.557 -5.075 1.00 0.00 C ATOM 901 CD PRO C 30 -0.711 9.411 -3.950 1.00 0.00 C ATOM 0 HA PRO C 30 0.388 11.253 -5.547 1.00 0.00 H new ATOM 0 HB2 PRO C 30 -2.558 11.598 -4.997 1.00 0.00 H new ATOM 0 HB3 PRO C 30 -1.751 11.235 -6.510 1.00 0.00 H new ATOM 0 HG2 PRO C 30 -2.713 9.232 -4.758 1.00 0.00 H new ATOM 0 HG3 PRO C 30 -1.446 8.946 -5.934 1.00 0.00 H new ATOM 0 HD2 PRO C 30 -1.066 8.784 -3.132 1.00 0.00 H new ATOM 0 HD3 PRO C 30 0.242 8.996 -4.279 1.00 0.00 H new ATOM 909 N SER C 31 0.835 12.693 -3.522 1.00 0.00 N ATOM 910 CA SER C 31 1.570 13.677 -2.834 1.00 0.00 C ATOM 911 C SER C 31 2.944 13.155 -2.971 1.00 0.00 C ATOM 912 O SER C 31 3.784 13.271 -2.085 1.00 0.00 O ATOM 913 CB SER C 31 1.219 13.667 -1.367 1.00 0.00 C ATOM 914 OG SER C 31 0.175 14.596 -1.107 1.00 0.00 O ATOM 0 H SER C 31 1.042 11.762 -3.161 1.00 0.00 H new ATOM 0 HA SER C 31 1.402 14.687 -3.207 1.00 0.00 H new ATOM 0 HB2 SER C 31 0.909 12.666 -1.066 1.00 0.00 H new ATOM 0 HB3 SER C 31 2.097 13.920 -0.773 1.00 0.00 H new ATOM 0 HG SER C 31 -0.665 14.258 -1.482 1.00 0.00 H new ATOM 920 N LYS C 32 3.070 12.472 -4.090 1.00 0.00 N ATOM 921 CA LYS C 32 4.240 11.717 -4.437 1.00 0.00 C ATOM 922 C LYS C 32 5.461 12.568 -4.182 1.00 0.00 C ATOM 923 O LYS C 32 5.919 13.348 -5.018 1.00 0.00 O ATOM 924 CB LYS C 32 4.175 11.412 -5.947 1.00 0.00 C ATOM 925 CG LYS C 32 2.794 10.879 -6.313 1.00 0.00 C ATOM 926 CD LYS C 32 2.792 9.354 -6.329 1.00 0.00 C ATOM 927 CE LYS C 32 3.256 8.806 -4.978 1.00 0.00 C ATOM 928 NZ LYS C 32 2.463 9.427 -3.880 1.00 0.00 N ATOM 0 H LYS C 32 2.337 12.430 -4.798 1.00 0.00 H new ATOM 0 HA LYS C 32 4.290 10.799 -3.852 1.00 0.00 H new ATOM 0 HB2 LYS C 32 4.388 12.316 -6.518 1.00 0.00 H new ATOM 0 HB3 LYS C 32 4.938 10.680 -6.212 1.00 0.00 H new ATOM 0 HG2 LYS C 32 2.057 11.241 -5.596 1.00 0.00 H new ATOM 0 HG3 LYS C 32 2.500 11.258 -7.292 1.00 0.00 H new ATOM 0 HD2 LYS C 32 1.790 8.988 -6.553 1.00 0.00 H new ATOM 0 HD3 LYS C 32 3.448 8.991 -7.120 1.00 0.00 H new ATOM 0 HE2 LYS C 32 3.139 7.723 -4.955 1.00 0.00 H new ATOM 0 HE3 LYS C 32 4.316 9.015 -4.836 1.00 0.00 H new ATOM 0 HZ1 LYS C 32 3.056 10.111 -3.367 1.00 0.00 H new ATOM 0 HZ2 LYS C 32 1.638 9.917 -4.282 1.00 0.00 H new ATOM 0 HZ3 LYS C 32 2.141 8.688 -3.223 1.00 0.00 H new ATOM 942 N PRO C 33 5.961 12.405 -2.977 1.00 0.00 N ATOM 943 CA PRO C 33 7.152 13.122 -2.441 1.00 0.00 C ATOM 944 C PRO C 33 8.428 12.495 -2.951 1.00 0.00 C ATOM 945 O PRO C 33 9.174 13.105 -3.717 1.00 0.00 O ATOM 946 CB PRO C 33 7.057 12.934 -0.920 1.00 0.00 C ATOM 947 CG PRO C 33 5.821 12.133 -0.658 1.00 0.00 C ATOM 948 CD PRO C 33 5.423 11.479 -1.973 1.00 0.00 C ATOM 0 HA PRO C 33 7.169 14.169 -2.742 1.00 0.00 H new ATOM 0 HB2 PRO C 33 7.939 12.419 -0.539 1.00 0.00 H new ATOM 0 HB3 PRO C 33 7.007 13.898 -0.414 1.00 0.00 H new ATOM 0 HG2 PRO C 33 6.006 11.379 0.107 1.00 0.00 H new ATOM 0 HG3 PRO C 33 5.019 12.772 -0.288 1.00 0.00 H new ATOM 0 HD2 PRO C 33 5.851 10.481 -2.074 1.00 0.00 H new ATOM 0 HD3 PRO C 33 4.342 11.373 -2.060 1.00 0.00 H new ATOM 956 N LYS C 34 8.642 11.240 -2.570 1.00 0.00 N ATOM 957 CA LYS C 34 9.795 10.529 -3.058 1.00 0.00 C ATOM 958 C LYS C 34 9.375 10.032 -4.389 1.00 0.00 C ATOM 959 O LYS C 34 10.157 9.788 -5.307 1.00 0.00 O ATOM 960 CB LYS C 34 10.175 9.335 -2.186 1.00 0.00 C ATOM 961 CG LYS C 34 8.936 8.697 -1.536 1.00 0.00 C ATOM 962 CD LYS C 34 8.349 9.551 -0.405 1.00 0.00 C ATOM 963 CE LYS C 34 9.377 10.538 0.157 1.00 0.00 C ATOM 964 NZ LYS C 34 8.747 11.336 1.248 1.00 0.00 N ATOM 0 H LYS C 34 8.040 10.712 -1.938 1.00 0.00 H new ATOM 0 HA LYS C 34 10.668 11.181 -3.070 1.00 0.00 H new ATOM 0 HB2 LYS C 34 10.694 8.591 -2.791 1.00 0.00 H new ATOM 0 HB3 LYS C 34 10.870 9.656 -1.410 1.00 0.00 H new ATOM 0 HG2 LYS C 34 8.173 8.538 -2.298 1.00 0.00 H new ATOM 0 HG3 LYS C 34 9.203 7.716 -1.143 1.00 0.00 H new ATOM 0 HD2 LYS C 34 7.484 10.100 -0.776 1.00 0.00 H new ATOM 0 HD3 LYS C 34 7.995 8.901 0.395 1.00 0.00 H new ATOM 0 HE2 LYS C 34 10.245 10.000 0.539 1.00 0.00 H new ATOM 0 HE3 LYS C 34 9.734 11.199 -0.633 1.00 0.00 H new ATOM 0 HZ1 LYS C 34 8.922 12.348 1.084 1.00 0.00 H new ATOM 0 HZ2 LYS C 34 7.722 11.160 1.260 1.00 0.00 H new ATOM 0 HZ3 LYS C 34 9.157 11.058 2.163 1.00 0.00 H new ATOM 978 N THR C 35 8.077 9.916 -4.424 1.00 0.00 N ATOM 979 CA THR C 35 7.346 9.481 -5.560 1.00 0.00 C ATOM 980 C THR C 35 7.565 8.029 -5.793 1.00 0.00 C ATOM 981 O THR C 35 7.582 7.531 -6.919 1.00 0.00 O ATOM 982 CB THR C 35 7.685 10.325 -6.754 1.00 0.00 C ATOM 983 OG1 THR C 35 9.030 10.105 -7.150 1.00 0.00 O ATOM 984 CG2 THR C 35 7.471 11.786 -6.366 1.00 0.00 C ATOM 0 H THR C 35 7.484 10.133 -3.623 1.00 0.00 H new ATOM 0 HA THR C 35 6.279 9.610 -5.378 1.00 0.00 H new ATOM 0 HB THR C 35 7.048 10.062 -7.598 1.00 0.00 H new ATOM 0 HG1 THR C 35 9.441 9.442 -6.557 1.00 0.00 H new ATOM 0 HG21 THR C 35 7.710 12.427 -7.215 1.00 0.00 H new ATOM 0 HG22 THR C 35 6.431 11.937 -6.078 1.00 0.00 H new ATOM 0 HG23 THR C 35 8.120 12.039 -5.527 1.00 0.00 H new ATOM 992 N ASN C 36 7.670 7.375 -4.670 1.00 0.00 N ATOM 993 CA ASN C 36 7.827 5.944 -4.616 1.00 0.00 C ATOM 994 C ASN C 36 8.129 5.384 -6.000 1.00 0.00 C ATOM 995 O ASN C 36 7.281 4.693 -6.536 1.00 0.00 O ATOM 996 CB ASN C 36 6.523 5.370 -4.075 1.00 0.00 C ATOM 997 CG ASN C 36 5.876 6.388 -3.141 1.00 0.00 C ATOM 998 OD1 ASN C 36 4.993 7.223 -3.614 1.00 0.00 O flip ATOM 999 ND2 ASN C 36 6.188 6.428 -1.954 1.00 0.00 N flip ATOM 1000 OXT ASN C 36 9.201 5.665 -6.508 1.00 0.00 O ATOM 0 H ASN C 36 7.649 7.824 -3.754 1.00 0.00 H new ATOM 0 HA ASN C 36 8.663 5.672 -3.971 1.00 0.00 H new ATOM 0 HB2 ASN C 36 5.848 5.132 -4.897 1.00 0.00 H new ATOM 0 HB3 ASN C 36 6.715 4.439 -3.541 1.00 0.00 H new ATOM 0 HD21 ASN C 36 6.879 5.774 -1.586 1.00 0.00 H new ATOM 0 HD22 ASN C 36 5.756 7.115 -1.336 1.00 0.00 H new ATOM 1008 N GLY D 37 -7.270 -10.488 1.209 1.00 0.00 N ATOM 1009 CA GLY D 37 -5.888 -10.226 0.716 1.00 0.00 C ATOM 1010 C GLY D 37 -5.725 -8.774 0.357 1.00 0.00 C ATOM 1011 O GLY D 37 -6.679 -8.071 0.026 1.00 0.00 O ATOM 0 HA2 GLY D 37 -5.164 -10.501 1.483 1.00 0.00 H new ATOM 0 HA3 GLY D 37 -5.682 -10.848 -0.155 1.00 0.00 H new ATOM 1017 N GLN D 38 -4.486 -8.338 0.476 1.00 0.00 N ATOM 1018 CA GLN D 38 -4.129 -7.016 0.234 1.00 0.00 C ATOM 1019 C GLN D 38 -3.148 -6.815 -0.964 1.00 0.00 C ATOM 1020 O GLN D 38 -3.523 -6.146 -1.907 1.00 0.00 O ATOM 1021 CB GLN D 38 -3.706 -6.497 1.595 1.00 0.00 C ATOM 1022 CG GLN D 38 -2.935 -7.510 2.328 1.00 0.00 C ATOM 1023 CD GLN D 38 -3.879 -8.595 2.737 1.00 0.00 C ATOM 1024 OE1 GLN D 38 -3.476 -9.792 2.655 1.00 0.00 O flip ATOM 1025 NE2 GLN D 38 -5.018 -8.336 3.128 1.00 0.00 N flip ATOM 0 H GLN D 38 -3.705 -8.933 0.752 1.00 0.00 H new ATOM 0 HA GLN D 38 -4.950 -6.410 -0.150 1.00 0.00 H new ATOM 0 HB2 GLN D 38 -3.106 -5.595 1.474 1.00 0.00 H new ATOM 0 HB3 GLN D 38 -4.588 -6.218 2.172 1.00 0.00 H new ATOM 0 HG2 GLN D 38 -2.139 -7.912 1.701 1.00 0.00 H new ATOM 0 HG3 GLN D 38 -2.459 -7.068 3.203 1.00 0.00 H new ATOM 0 HE21 GLN D 38 -5.328 -7.366 3.189 1.00 0.00 H new ATOM 0 HE22 GLN D 38 -5.651 -9.091 3.391 1.00 0.00 H new ATOM 1034 N TRP D 39 -1.900 -7.321 -0.925 1.00 0.00 N ATOM 1035 CA TRP D 39 -0.896 -7.065 -2.019 1.00 0.00 C ATOM 1036 C TRP D 39 -0.063 -8.247 -2.366 1.00 0.00 C ATOM 1037 O TRP D 39 0.192 -8.612 -3.514 1.00 0.00 O ATOM 1038 CB TRP D 39 0.103 -6.091 -1.454 1.00 0.00 C ATOM 1039 CG TRP D 39 -0.260 -5.973 -0.077 1.00 0.00 C ATOM 1040 CD1 TRP D 39 -1.378 -5.567 0.368 1.00 0.00 C ATOM 1041 CD2 TRP D 39 0.445 -6.360 1.025 1.00 0.00 C ATOM 1042 NE1 TRP D 39 -1.432 -5.825 1.673 1.00 0.00 N ATOM 1043 CE2 TRP D 39 -0.343 -6.269 2.120 1.00 0.00 C ATOM 1044 CE3 TRP D 39 1.637 -6.790 1.160 1.00 0.00 C ATOM 1045 CZ2 TRP D 39 0.038 -6.626 3.315 1.00 0.00 C ATOM 1046 CZ3 TRP D 39 2.085 -7.160 2.382 1.00 0.00 C ATOM 1047 CH2 TRP D 39 1.254 -7.084 3.459 1.00 0.00 C ATOM 0 H TRP D 39 -1.550 -7.904 -0.165 1.00 0.00 H new ATOM 0 HA TRP D 39 -1.459 -6.744 -2.896 1.00 0.00 H new ATOM 0 HB2 TRP D 39 1.123 -6.457 -1.567 1.00 0.00 H new ATOM 0 HB3 TRP D 39 0.052 -5.128 -1.963 1.00 0.00 H new ATOM 0 HD1 TRP D 39 -2.154 -5.092 -0.214 1.00 0.00 H new ATOM 0 HE1 TRP D 39 -2.263 -5.679 2.246 1.00 0.00 H new ATOM 0 HE3 TRP D 39 2.288 -6.859 0.301 1.00 0.00 H new ATOM 0 HZ2 TRP D 39 -0.630 -6.546 4.160 1.00 0.00 H new ATOM 0 HZ3 TRP D 39 3.098 -7.514 2.503 1.00 0.00 H new ATOM 0 HH2 TRP D 39 1.600 -7.402 4.431 1.00 0.00 H new ATOM 1058 N ASN D 40 0.433 -8.717 -1.284 1.00 0.00 N ATOM 1059 CA ASN D 40 1.385 -9.775 -1.189 1.00 0.00 C ATOM 1060 C ASN D 40 0.972 -10.476 0.063 1.00 0.00 C ATOM 1061 O ASN D 40 1.715 -10.788 1.000 1.00 0.00 O ATOM 1062 CB ASN D 40 2.635 -9.002 -0.954 1.00 0.00 C ATOM 1063 CG ASN D 40 2.864 -8.999 0.528 1.00 0.00 C ATOM 1064 OD1 ASN D 40 3.984 -9.077 1.033 1.00 0.00 O ATOM 1065 ND2 ASN D 40 1.764 -8.905 1.245 1.00 0.00 N ATOM 0 H ASN D 40 0.169 -8.350 -0.370 1.00 0.00 H new ATOM 0 HA ASN D 40 1.478 -10.479 -2.016 1.00 0.00 H new ATOM 0 HB2 ASN D 40 3.477 -9.458 -1.475 1.00 0.00 H new ATOM 0 HB3 ASN D 40 2.539 -7.985 -1.333 1.00 0.00 H new ATOM 0 HD21 ASN D 40 1.818 -8.895 2.263 1.00 0.00 H new ATOM 0 HD22 ASN D 40 0.857 -8.843 0.782 1.00 0.00 H new ATOM 1072 N LYS D 41 -0.255 -10.355 0.119 1.00 0.00 N ATOM 1073 CA LYS D 41 -1.029 -10.480 1.216 1.00 0.00 C ATOM 1074 C LYS D 41 -0.795 -11.507 2.212 1.00 0.00 C ATOM 1075 O LYS D 41 -0.836 -12.714 1.975 1.00 0.00 O ATOM 1076 CB LYS D 41 -2.251 -10.949 0.579 1.00 0.00 C ATOM 1077 CG LYS D 41 -2.806 -9.906 -0.281 1.00 0.00 C ATOM 1078 CD LYS D 41 -2.430 -10.045 -1.714 1.00 0.00 C ATOM 1079 CE LYS D 41 -3.291 -9.052 -2.478 1.00 0.00 C ATOM 1080 NZ LYS D 41 -3.889 -9.712 -3.673 1.00 0.00 N ATOM 0 H LYS D 41 -0.804 -10.138 -0.713 1.00 0.00 H new ATOM 0 HA LYS D 41 -0.926 -9.550 1.775 1.00 0.00 H new ATOM 0 HB2 LYS D 41 -2.043 -11.843 -0.009 1.00 0.00 H new ATOM 0 HB3 LYS D 41 -2.980 -11.230 1.339 1.00 0.00 H new ATOM 0 HG2 LYS D 41 -3.893 -9.919 -0.197 1.00 0.00 H new ATOM 0 HG3 LYS D 41 -2.471 -8.934 0.080 1.00 0.00 H new ATOM 0 HD2 LYS D 41 -1.371 -9.835 -1.860 1.00 0.00 H new ATOM 0 HD3 LYS D 41 -2.604 -11.062 -2.065 1.00 0.00 H new ATOM 0 HE2 LYS D 41 -4.080 -8.668 -1.831 1.00 0.00 H new ATOM 0 HE3 LYS D 41 -2.689 -8.198 -2.787 1.00 0.00 H new ATOM 0 HZ1 LYS D 41 -4.476 -9.027 -4.190 1.00 0.00 H new ATOM 0 HZ2 LYS D 41 -3.130 -10.057 -4.295 1.00 0.00 H new ATOM 0 HZ3 LYS D 41 -4.478 -10.513 -3.369 1.00 0.00 H new ATOM 1094 N PRO D 42 -0.658 -10.957 3.406 1.00 0.00 N ATOM 1095 CA PRO D 42 -0.483 -11.643 4.625 1.00 0.00 C ATOM 1096 C PRO D 42 -0.118 -13.027 4.286 1.00 0.00 C ATOM 1097 O PRO D 42 -0.517 -14.056 4.831 1.00 0.00 O ATOM 1098 CB PRO D 42 -1.792 -11.221 5.206 1.00 0.00 C ATOM 1099 CG PRO D 42 -1.748 -9.707 4.877 1.00 0.00 C ATOM 1100 CD PRO D 42 -0.712 -9.562 3.776 1.00 0.00 C ATOM 0 HA PRO D 42 0.301 -11.464 5.361 1.00 0.00 H new ATOM 0 HB2 PRO D 42 -2.638 -11.726 4.740 1.00 0.00 H new ATOM 0 HB3 PRO D 42 -1.856 -11.414 6.277 1.00 0.00 H new ATOM 0 HG2 PRO D 42 -2.723 -9.348 4.548 1.00 0.00 H new ATOM 0 HG3 PRO D 42 -1.473 -9.122 5.755 1.00 0.00 H new ATOM 0 HD2 PRO D 42 -1.037 -8.913 2.962 1.00 0.00 H new ATOM 0 HD3 PRO D 42 0.242 -9.174 4.132 1.00 0.00 H new ATOM 1108 N SER D 43 0.765 -12.880 3.337 1.00 0.00 N ATOM 1109 CA SER D 43 1.503 -13.871 2.667 1.00 0.00 C ATOM 1110 C SER D 43 2.888 -13.392 2.887 1.00 0.00 C ATOM 1111 O SER D 43 3.784 -13.550 2.060 1.00 0.00 O ATOM 1112 CB SER D 43 1.212 -13.821 1.186 1.00 0.00 C ATOM 1113 OG SER D 43 0.187 -14.750 0.858 1.00 0.00 O ATOM 0 H SER D 43 0.998 -11.950 2.988 1.00 0.00 H new ATOM 0 HA SER D 43 1.296 -14.886 3.007 1.00 0.00 H new ATOM 0 HB2 SER D 43 0.906 -12.814 0.901 1.00 0.00 H new ATOM 0 HB3 SER D 43 2.116 -14.051 0.622 1.00 0.00 H new ATOM 0 HG SER D 43 -0.684 -14.379 1.111 1.00 0.00 H new ATOM 1119 N LYS D 44 2.960 -12.695 4.008 1.00 0.00 N ATOM 1120 CA LYS D 44 4.122 -11.967 4.445 1.00 0.00 C ATOM 1121 C LYS D 44 5.363 -12.803 4.328 1.00 0.00 C ATOM 1122 O LYS D 44 5.770 -13.528 5.234 1.00 0.00 O ATOM 1123 CB LYS D 44 3.903 -11.664 5.924 1.00 0.00 C ATOM 1124 CG LYS D 44 2.478 -11.180 6.084 1.00 0.00 C ATOM 1125 CD LYS D 44 2.423 -10.003 7.030 1.00 0.00 C ATOM 1126 CE LYS D 44 2.873 -8.755 6.283 1.00 0.00 C ATOM 1127 NZ LYS D 44 3.940 -8.063 7.059 1.00 0.00 N ATOM 0 H LYS D 44 2.177 -12.623 4.658 1.00 0.00 H new ATOM 0 HA LYS D 44 4.251 -11.072 3.836 1.00 0.00 H new ATOM 0 HB2 LYS D 44 4.075 -12.555 6.527 1.00 0.00 H new ATOM 0 HB3 LYS D 44 4.606 -10.906 6.268 1.00 0.00 H new ATOM 0 HG2 LYS D 44 2.074 -10.893 5.113 1.00 0.00 H new ATOM 0 HG3 LYS D 44 1.853 -11.989 6.463 1.00 0.00 H new ATOM 0 HD2 LYS D 44 1.410 -9.871 7.410 1.00 0.00 H new ATOM 0 HD3 LYS D 44 3.067 -10.180 7.892 1.00 0.00 H new ATOM 0 HE2 LYS D 44 3.246 -9.025 5.295 1.00 0.00 H new ATOM 0 HE3 LYS D 44 2.027 -8.085 6.132 1.00 0.00 H new ATOM 0 HZ1 LYS D 44 4.538 -7.512 6.411 1.00 0.00 H new ATOM 0 HZ2 LYS D 44 3.505 -7.425 7.755 1.00 0.00 H new ATOM 0 HZ3 LYS D 44 4.523 -8.768 7.553 1.00 0.00 H new ATOM 1141 N PRO D 45 5.973 -12.644 3.187 1.00 0.00 N ATOM 1142 CA PRO D 45 7.245 -13.311 2.807 1.00 0.00 C ATOM 1143 C PRO D 45 8.401 -12.551 3.401 1.00 0.00 C ATOM 1144 O PRO D 45 9.246 -13.094 4.115 1.00 0.00 O ATOM 1145 CB PRO D 45 7.300 -13.178 1.280 1.00 0.00 C ATOM 1146 CG PRO D 45 6.051 -12.465 0.866 1.00 0.00 C ATOM 1147 CD PRO D 45 5.500 -11.776 2.100 1.00 0.00 C ATOM 0 HA PRO D 45 7.297 -14.344 3.150 1.00 0.00 H new ATOM 0 HB2 PRO D 45 8.184 -12.620 0.972 1.00 0.00 H new ATOM 0 HB3 PRO D 45 7.361 -14.159 0.808 1.00 0.00 H new ATOM 0 HG2 PRO D 45 6.264 -11.738 0.082 1.00 0.00 H new ATOM 0 HG3 PRO D 45 5.323 -13.167 0.460 1.00 0.00 H new ATOM 0 HD2 PRO D 45 5.878 -10.759 2.200 1.00 0.00 H new ATOM 0 HD3 PRO D 45 4.412 -11.711 2.077 1.00 0.00 H new ATOM 1155 N LYS D 46 8.393 -11.263 3.104 1.00 0.00 N ATOM 1156 CA LYS D 46 9.394 -10.364 3.599 1.00 0.00 C ATOM 1157 C LYS D 46 8.750 -9.585 4.701 1.00 0.00 C ATOM 1158 O LYS D 46 9.374 -8.866 5.483 1.00 0.00 O ATOM 1159 CB LYS D 46 9.870 -9.473 2.469 1.00 0.00 C ATOM 1160 CG LYS D 46 8.998 -8.224 2.307 1.00 0.00 C ATOM 1161 CD LYS D 46 7.552 -8.595 1.960 1.00 0.00 C ATOM 1162 CE LYS D 46 7.515 -9.447 0.691 1.00 0.00 C ATOM 1163 NZ LYS D 46 6.122 -9.487 0.161 1.00 0.00 N ATOM 0 H LYS D 46 7.689 -10.822 2.513 1.00 0.00 H new ATOM 0 HA LYS D 46 10.273 -10.884 3.981 1.00 0.00 H new ATOM 0 HB2 LYS D 46 10.901 -9.172 2.656 1.00 0.00 H new ATOM 0 HB3 LYS D 46 9.867 -10.039 1.537 1.00 0.00 H new ATOM 0 HG2 LYS D 46 9.015 -7.644 3.230 1.00 0.00 H new ATOM 0 HG3 LYS D 46 9.411 -7.589 1.523 1.00 0.00 H new ATOM 0 HD2 LYS D 46 7.101 -9.143 2.788 1.00 0.00 H new ATOM 0 HD3 LYS D 46 6.961 -7.690 1.817 1.00 0.00 H new ATOM 0 HE2 LYS D 46 8.189 -9.032 -0.058 1.00 0.00 H new ATOM 0 HE3 LYS D 46 7.862 -10.457 0.908 1.00 0.00 H new ATOM 0 HZ1 LYS D 46 6.000 -10.333 -0.432 1.00 0.00 H new ATOM 0 HZ2 LYS D 46 5.450 -9.521 0.954 1.00 0.00 H new ATOM 0 HZ3 LYS D 46 5.943 -8.636 -0.409 1.00 0.00 H new ATOM 1177 N THR D 47 7.465 -9.804 4.726 1.00 0.00 N ATOM 1178 CA THR D 47 6.574 -9.221 5.692 1.00 0.00 C ATOM 1179 C THR D 47 6.827 -7.758 5.803 1.00 0.00 C ATOM 1180 O THR D 47 6.536 -7.112 6.811 1.00 0.00 O ATOM 1181 CB THR D 47 6.750 -9.924 7.016 1.00 0.00 C ATOM 1182 OG1 THR D 47 7.897 -9.412 7.681 1.00 0.00 O ATOM 1183 CG2 THR D 47 6.922 -11.426 6.752 1.00 0.00 C ATOM 0 H THR D 47 6.994 -10.411 4.055 1.00 0.00 H new ATOM 0 HA THR D 47 5.540 -9.348 5.373 1.00 0.00 H new ATOM 0 HB THR D 47 5.878 -9.758 7.648 1.00 0.00 H new ATOM 0 HG1 THR D 47 8.606 -9.242 7.026 1.00 0.00 H new ATOM 0 HG21 THR D 47 7.051 -11.950 7.699 1.00 0.00 H new ATOM 0 HG22 THR D 47 6.038 -11.809 6.243 1.00 0.00 H new ATOM 0 HG23 THR D 47 7.800 -11.587 6.126 1.00 0.00 H new ATOM 1191 N ASN D 48 7.343 -7.249 4.724 1.00 0.00 N ATOM 1192 CA ASN D 48 7.619 -5.840 4.631 1.00 0.00 C ATOM 1193 C ASN D 48 8.203 -5.334 5.944 1.00 0.00 C ATOM 1194 O ASN D 48 9.326 -5.701 6.246 1.00 0.00 O ATOM 1195 CB ASN D 48 6.308 -5.128 4.323 1.00 0.00 C ATOM 1196 CG ASN D 48 5.216 -5.631 5.265 1.00 0.00 C ATOM 1197 OD1 ASN D 48 4.612 -6.756 4.999 1.00 0.00 O flip ATOM 1198 ND2 ASN D 48 4.908 -4.988 6.269 1.00 0.00 N flip ATOM 1199 OXT ASN D 48 7.515 -4.603 6.635 1.00 0.00 O ATOM 0 H ASN D 48 7.583 -7.787 3.892 1.00 0.00 H new ATOM 0 HA ASN D 48 8.347 -5.645 3.843 1.00 0.00 H new ATOM 0 HB2 ASN D 48 6.432 -4.051 4.437 1.00 0.00 H new ATOM 0 HB3 ASN D 48 6.020 -5.308 3.287 1.00 0.00 H new ATOM 0 HD21 ASN D 48 5.381 -4.108 6.476 1.00 0.00 H new ATOM 0 HD22 ASN D 48 4.180 -5.335 6.893 1.00 0.00 H new