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= -30.9! C(o=-54!,f=-49!) USER MOD Set 1.2: D 44 LYS NZ :NH3+ 166:sc= -15.2! (180deg=-14.8!) USER MOD Set 1.3: D 48 ASN :FLIP amide:sc= -2.53! C(o=-61!,f=-49!) USER MOD Single : C 26 GLN :FLIP amide:sc= -17.5! C(o=-27!,f=-18!) USER MOD Single : C 28 ASN :FLIP amide:sc= -29.3! C(o=-37!,f=-29!) USER MOD Single : C 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 31 SER OG : rot 75:sc= 0.575 USER MOD Single : C 32 LYS NZ :NH3+ 152:sc= -6.39! (180deg=-7.8!) USER MOD Single : C 34 LYS NZ :NH3+ -152:sc= -0.229 (180deg=-0.722) USER MOD Single : C 35 THR OG1 : rot -51:sc= 0.371! USER MOD Single : C 36 ASN :FLIP amide:sc= -1.16 F(o=-4.5!,f=-1.2) USER MOD Single : D 38 GLN :FLIP amide:sc= -17.3! 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= 0.745 USER MOD Single : D 46 LYS NZ :NH3+ -133:sc= -1.73! (180deg=-3.56!) USER MOD Single : D 47 THR OG1 : rot -21:sc= -0.61! USER MOD ----------------------------------------------------------------- ATOM 809 N GLY C 25 -7.288 10.464 -1.289 1.00 0.00 N ATOM 810 CA GLY C 25 -5.915 10.205 -0.772 1.00 0.00 C ATOM 811 C GLY C 25 -5.757 8.752 -0.409 1.00 0.00 C ATOM 812 O GLY C 25 -6.716 8.048 -0.093 1.00 0.00 O ATOM 0 HA2 GLY C 25 -5.178 10.480 -1.526 1.00 0.00 H new ATOM 0 HA3 GLY C 25 -5.725 10.828 0.102 1.00 0.00 H new ATOM 818 N GLN C 26 -4.515 8.316 -0.504 1.00 0.00 N ATOM 819 CA GLN C 26 -4.163 6.992 -0.253 1.00 0.00 C ATOM 820 C GLN C 26 -3.197 6.799 0.958 1.00 0.00 C ATOM 821 O GLN C 26 -3.581 6.136 1.901 1.00 0.00 O ATOM 822 CB GLN C 26 -3.726 6.463 -1.608 1.00 0.00 C ATOM 823 CG GLN C 26 -2.952 7.475 -2.338 1.00 0.00 C ATOM 824 CD GLN C 26 -3.894 8.557 -2.761 1.00 0.00 C ATOM 825 OE1 GLN C 26 -3.490 9.754 -2.683 1.00 0.00 O flip ATOM 826 NE2 GLN C 26 -5.030 8.297 -3.157 1.00 0.00 N flip ATOM 0 H GLN C 26 -3.729 8.911 -0.766 1.00 0.00 H new ATOM 0 HA GLN C 26 -4.989 6.387 0.122 1.00 0.00 H new ATOM 0 HB2 GLN C 26 -3.124 5.564 -1.476 1.00 0.00 H new ATOM 0 HB3 GLN C 26 -4.601 6.177 -2.191 1.00 0.00 H new ATOM 0 HG2 GLN C 26 -2.163 7.882 -1.705 1.00 0.00 H new ATOM 0 HG3 GLN C 26 -2.466 7.031 -3.207 1.00 0.00 H new ATOM 0 HE21 GLN C 26 -5.341 7.327 -3.214 1.00 0.00 H new ATOM 0 HE22 GLN C 26 -5.661 9.051 -3.428 1.00 0.00 H new ATOM 835 N TRP C 27 -1.950 7.304 0.927 1.00 0.00 N ATOM 836 CA TRP C 27 -0.955 7.056 2.028 1.00 0.00 C ATOM 837 C TRP C 27 -0.136 8.245 2.383 1.00 0.00 C ATOM 838 O TRP C 27 0.094 8.621 3.532 1.00 0.00 O ATOM 839 CB TRP C 27 0.056 6.090 1.475 1.00 0.00 C ATOM 840 CG TRP C 27 -0.292 5.967 0.097 1.00 0.00 C ATOM 841 CD1 TRP C 27 -1.404 5.551 -0.356 1.00 0.00 C ATOM 842 CD2 TRP C 27 0.422 6.353 -1.000 1.00 0.00 C ATOM 843 NE1 TRP C 27 -1.447 5.806 -1.663 1.00 0.00 N ATOM 844 CE2 TRP C 27 -0.356 6.256 -2.101 1.00 0.00 C ATOM 845 CE3 TRP C 27 1.613 6.789 -1.125 1.00 0.00 C ATOM 846 CZ2 TRP C 27 0.036 6.609 -3.296 1.00 0.00 C ATOM 847 CZ3 TRP C 27 2.071 7.157 -2.346 1.00 0.00 C ATOM 848 CH2 TRP C 27 1.251 7.073 -3.431 1.00 0.00 C ATOM 0 H TRP C 27 -1.594 7.883 0.166 1.00 0.00 H new ATOM 0 HA TRP C 27 -1.524 6.730 2.899 1.00 0.00 H new ATOM 0 HB2 TRP C 27 1.072 6.465 1.597 1.00 0.00 H new ATOM 0 HB3 TRP C 27 0.008 5.128 1.985 1.00 0.00 H new ATOM 0 HD1 TRP C 27 -2.182 5.072 0.220 1.00 0.00 H new ATOM 0 HE1 TRP C 27 -2.272 5.654 -2.244 1.00 0.00 H new ATOM 0 HE3 TRP C 27 2.255 6.865 -0.260 1.00 0.00 H new ATOM 0 HZ2 TRP C 27 -0.623 6.520 -4.147 1.00 0.00 H new ATOM 0 HZ3 TRP C 27 3.083 7.516 -2.459 1.00 0.00 H new ATOM 0 HH2 TRP C 27 1.604 7.389 -4.401 1.00 0.00 H new ATOM 859 N ASN C 28 0.375 8.708 1.306 1.00 0.00 N ATOM 860 CA ASN C 28 1.322 9.772 1.217 1.00 0.00 C ATOM 861 C ASN C 28 0.920 10.461 -0.043 1.00 0.00 C ATOM 862 O ASN C 28 1.671 10.762 -0.977 1.00 0.00 O ATOM 863 CB ASN C 28 2.581 9.007 1.002 1.00 0.00 C ATOM 864 CG ASN C 28 2.830 9.001 -0.477 1.00 0.00 C ATOM 865 OD1 ASN C 28 1.741 8.895 -1.210 1.00 0.00 O flip ATOM 866 ND2 ASN C 28 3.957 9.086 -0.966 1.00 0.00 N flip ATOM 0 H ASN C 28 0.129 8.331 0.391 1.00 0.00 H new ATOM 0 HA ASN C 28 1.400 10.481 2.041 1.00 0.00 H new ATOM 0 HB2 ASN C 28 3.412 9.471 1.533 1.00 0.00 H new ATOM 0 HB3 ASN C 28 2.487 7.990 1.383 1.00 0.00 H new ATOM 0 HD21 ASN C 28 4.772 9.167 -0.358 1.00 0.00 H new ATOM 0 HD22 ASN C 28 4.075 9.076 -1.979 1.00 0.00 H new ATOM 873 N LYS C 29 -0.306 10.344 -0.108 1.00 0.00 N ATOM 874 CA LYS C 29 -1.064 10.465 -1.216 1.00 0.00 C ATOM 875 C LYS C 29 -0.803 11.487 -2.208 1.00 0.00 C ATOM 876 O LYS C 29 -0.831 12.694 -1.973 1.00 0.00 O ATOM 877 CB LYS C 29 -2.296 10.935 -0.604 1.00 0.00 C ATOM 878 CG LYS C 29 -2.847 9.902 0.271 1.00 0.00 C ATOM 879 CD LYS C 29 -2.466 10.064 1.701 1.00 0.00 C ATOM 880 CE LYS C 29 -3.307 9.068 2.480 1.00 0.00 C ATOM 881 NZ LYS C 29 -3.897 9.727 3.680 1.00 0.00 N ATOM 0 H LYS C 29 -0.865 10.136 0.719 1.00 0.00 H new ATOM 0 HA LYS C 29 -0.960 9.532 -1.770 1.00 0.00 H new ATOM 0 HB2 LYS C 29 -2.104 11.843 -0.032 1.00 0.00 H new ATOM 0 HB3 LYS C 29 -3.020 11.192 -1.377 1.00 0.00 H new ATOM 0 HG2 LYS C 29 -3.934 9.912 0.190 1.00 0.00 H new ATOM 0 HG3 LYS C 29 -2.510 8.926 -0.077 1.00 0.00 H new ATOM 0 HD2 LYS C 29 -1.403 9.872 1.845 1.00 0.00 H new ATOM 0 HD3 LYS C 29 -2.655 11.082 2.041 1.00 0.00 H new ATOM 0 HE2 LYS C 29 -4.100 8.674 1.845 1.00 0.00 H new ATOM 0 HE3 LYS C 29 -2.693 8.221 2.785 1.00 0.00 H new ATOM 0 HZ1 LYS C 29 -4.471 9.038 4.207 1.00 0.00 H new ATOM 0 HZ2 LYS C 29 -3.134 10.082 4.291 1.00 0.00 H new ATOM 0 HZ3 LYS C 29 -4.498 10.521 3.380 1.00 0.00 H new ATOM 895 N PRO C 30 -0.651 10.934 -3.397 1.00 0.00 N ATOM 896 CA PRO C 30 -0.442 11.615 -4.613 1.00 0.00 C ATOM 897 C PRO C 30 -0.058 12.994 -4.267 1.00 0.00 C ATOM 898 O PRO C 30 -0.423 14.029 -4.826 1.00 0.00 O ATOM 899 CB PRO C 30 -1.749 11.211 -5.213 1.00 0.00 C ATOM 900 CG PRO C 30 -1.735 9.697 -4.882 1.00 0.00 C ATOM 901 CD PRO C 30 -0.718 9.539 -3.767 1.00 0.00 C ATOM 0 HA PRO C 30 0.351 11.425 -5.337 1.00 0.00 H new ATOM 0 HB2 PRO C 30 -2.594 11.730 -4.760 1.00 0.00 H new ATOM 0 HB3 PRO C 30 -1.794 11.404 -6.285 1.00 0.00 H new ATOM 0 HG2 PRO C 30 -2.721 9.354 -4.567 1.00 0.00 H new ATOM 0 HG3 PRO C 30 -1.456 9.106 -5.755 1.00 0.00 H new ATOM 0 HD2 PRO C 30 -1.063 8.895 -2.958 1.00 0.00 H new ATOM 0 HD3 PRO C 30 0.236 9.138 -4.109 1.00 0.00 H new ATOM 909 N SER C 31 0.802 12.834 -3.297 1.00 0.00 N ATOM 910 CA SER C 31 1.549 13.815 -2.616 1.00 0.00 C ATOM 911 C SER C 31 2.927 13.318 -2.825 1.00 0.00 C ATOM 912 O SER C 31 3.815 13.451 -1.986 1.00 0.00 O ATOM 913 CB SER C 31 1.253 13.768 -1.137 1.00 0.00 C ATOM 914 OG SER C 31 0.266 14.735 -0.804 1.00 0.00 O ATOM 0 H SER C 31 1.006 11.902 -2.938 1.00 0.00 H new ATOM 0 HA SER C 31 1.353 14.832 -2.956 1.00 0.00 H new ATOM 0 HB2 SER C 31 0.906 12.773 -0.859 1.00 0.00 H new ATOM 0 HB3 SER C 31 2.164 13.957 -0.570 1.00 0.00 H new ATOM 0 HG SER C 31 -0.612 14.423 -1.107 1.00 0.00 H new ATOM 920 N LYS C 32 3.004 12.640 -3.950 1.00 0.00 N ATOM 921 CA LYS C 32 4.162 11.911 -4.374 1.00 0.00 C ATOM 922 C LYS C 32 5.402 12.749 -4.215 1.00 0.00 C ATOM 923 O LYS C 32 5.803 13.524 -5.083 1.00 0.00 O ATOM 924 CB LYS C 32 3.962 11.628 -5.856 1.00 0.00 C ATOM 925 CG LYS C 32 2.537 11.141 -6.037 1.00 0.00 C ATOM 926 CD LYS C 32 2.499 9.947 -6.966 1.00 0.00 C ATOM 927 CE LYS C 32 2.925 8.705 -6.194 1.00 0.00 C ATOM 928 NZ LYS C 32 4.086 8.064 -6.874 1.00 0.00 N ATOM 0 H LYS C 32 2.230 12.584 -4.612 1.00 0.00 H new ATOM 0 HA LYS C 32 4.282 11.003 -3.783 1.00 0.00 H new ATOM 0 HB2 LYS C 32 4.138 12.528 -6.446 1.00 0.00 H new ATOM 0 HB3 LYS C 32 4.671 10.876 -6.202 1.00 0.00 H new ATOM 0 HG2 LYS C 32 2.113 10.870 -5.070 1.00 0.00 H new ATOM 0 HG3 LYS C 32 1.921 11.944 -6.442 1.00 0.00 H new ATOM 0 HD2 LYS C 32 1.495 9.814 -7.368 1.00 0.00 H new ATOM 0 HD3 LYS C 32 3.163 10.109 -7.815 1.00 0.00 H new ATOM 0 HE2 LYS C 32 3.193 8.974 -5.172 1.00 0.00 H new ATOM 0 HE3 LYS C 32 2.095 8.002 -6.131 1.00 0.00 H new ATOM 0 HZ1 LYS C 32 4.660 7.554 -6.173 1.00 0.00 H new ATOM 0 HZ2 LYS C 32 3.742 7.395 -7.592 1.00 0.00 H new ATOM 0 HZ3 LYS C 32 4.667 8.795 -7.332 1.00 0.00 H new ATOM 942 N PRO C 33 6.009 12.542 -3.078 1.00 0.00 N ATOM 943 CA PRO C 33 7.268 13.209 -2.658 1.00 0.00 C ATOM 944 C PRO C 33 8.419 12.592 -3.408 1.00 0.00 C ATOM 945 O PRO C 33 9.184 13.269 -4.094 1.00 0.00 O ATOM 946 CB PRO C 33 7.391 12.891 -1.163 1.00 0.00 C ATOM 947 CG PRO C 33 6.159 12.138 -0.776 1.00 0.00 C ATOM 948 CD PRO C 33 5.537 11.604 -2.054 1.00 0.00 C ATOM 0 HA PRO C 33 7.271 14.281 -2.853 1.00 0.00 H new ATOM 0 HB2 PRO C 33 8.284 12.297 -0.967 1.00 0.00 H new ATOM 0 HB3 PRO C 33 7.483 13.807 -0.580 1.00 0.00 H new ATOM 0 HG2 PRO C 33 6.405 11.321 -0.098 1.00 0.00 H new ATOM 0 HG3 PRO C 33 5.460 12.789 -0.251 1.00 0.00 H new ATOM 0 HD2 PRO C 33 5.861 10.584 -2.263 1.00 0.00 H new ATOM 0 HD3 PRO C 33 4.449 11.587 -1.995 1.00 0.00 H new ATOM 956 N LYS C 34 8.475 11.272 -3.319 1.00 0.00 N ATOM 957 CA LYS C 34 9.465 10.525 -4.041 1.00 0.00 C ATOM 958 C LYS C 34 8.753 9.994 -5.235 1.00 0.00 C ATOM 959 O LYS C 34 9.271 9.940 -6.351 1.00 0.00 O ATOM 960 CB LYS C 34 10.012 9.347 -3.243 1.00 0.00 C ATOM 961 CG LYS C 34 8.901 8.696 -2.400 1.00 0.00 C ATOM 962 CD LYS C 34 8.559 9.508 -1.139 1.00 0.00 C ATOM 963 CE LYS C 34 9.772 10.272 -0.606 1.00 0.00 C ATOM 964 NZ LYS C 34 9.452 10.835 0.736 1.00 0.00 N ATOM 0 H LYS C 34 7.843 10.707 -2.752 1.00 0.00 H new ATOM 0 HA LYS C 34 10.315 11.165 -4.277 1.00 0.00 H new ATOM 0 HB2 LYS C 34 10.439 8.609 -3.922 1.00 0.00 H new ATOM 0 HB3 LYS C 34 10.818 9.686 -2.592 1.00 0.00 H new ATOM 0 HG2 LYS C 34 8.005 8.586 -3.010 1.00 0.00 H new ATOM 0 HG3 LYS C 34 9.213 7.693 -2.108 1.00 0.00 H new ATOM 0 HD2 LYS C 34 7.758 10.212 -1.366 1.00 0.00 H new ATOM 0 HD3 LYS C 34 8.184 8.837 -0.366 1.00 0.00 H new ATOM 0 HE2 LYS C 34 10.633 9.607 -0.538 1.00 0.00 H new ATOM 0 HE3 LYS C 34 10.042 11.073 -1.294 1.00 0.00 H new ATOM 0 HZ1 LYS C 34 10.015 11.695 0.895 1.00 0.00 H new ATOM 0 HZ2 LYS C 34 8.440 11.071 0.781 1.00 0.00 H new ATOM 0 HZ3 LYS C 34 9.677 10.133 1.470 1.00 0.00 H new ATOM 978 N THR C 35 7.522 9.635 -4.953 1.00 0.00 N ATOM 979 CA THR C 35 6.633 9.129 -5.941 1.00 0.00 C ATOM 980 C THR C 35 6.946 7.703 -6.211 1.00 0.00 C ATOM 981 O THR C 35 6.761 7.186 -7.312 1.00 0.00 O ATOM 982 CB THR C 35 6.737 9.984 -7.170 1.00 0.00 C ATOM 983 OG1 THR C 35 7.831 9.555 -7.972 1.00 0.00 O ATOM 984 CG2 THR C 35 6.935 11.436 -6.727 1.00 0.00 C ATOM 0 H THR C 35 7.117 9.691 -4.018 1.00 0.00 H new ATOM 0 HA THR C 35 5.601 9.169 -5.592 1.00 0.00 H new ATOM 0 HB THR C 35 5.829 9.899 -7.767 1.00 0.00 H new ATOM 0 HG1 THR C 35 8.637 9.491 -7.419 1.00 0.00 H new ATOM 0 HG21 THR C 35 7.013 12.077 -7.605 1.00 0.00 H new ATOM 0 HG22 THR C 35 6.085 11.751 -6.122 1.00 0.00 H new ATOM 0 HG23 THR C 35 7.848 11.515 -6.137 1.00 0.00 H new ATOM 992 N ASN C 36 7.383 7.089 -5.142 1.00 0.00 N ATOM 993 CA ASN C 36 7.706 5.684 -5.130 1.00 0.00 C ATOM 994 C ASN C 36 7.381 5.035 -6.469 1.00 0.00 C ATOM 995 O ASN C 36 8.282 4.475 -7.069 1.00 0.00 O ATOM 996 CB ASN C 36 6.874 5.063 -4.023 1.00 0.00 C ATOM 997 CG ASN C 36 7.084 5.884 -2.760 1.00 0.00 C ATOM 998 OD1 ASN C 36 6.452 7.019 -2.621 1.00 0.00 O flip ATOM 999 ND2 ASN C 36 7.864 5.499 -1.894 1.00 0.00 N flip ATOM 1000 OXT ASN C 36 6.234 5.112 -6.877 1.00 0.00 O ATOM 0 H ASN C 36 7.526 7.554 -4.246 1.00 0.00 H new ATOM 0 HA ASN C 36 8.772 5.533 -4.959 1.00 0.00 H new ATOM 0 HB2 ASN C 36 5.820 5.052 -4.299 1.00 0.00 H new ATOM 0 HB3 ASN C 36 7.171 4.027 -3.858 1.00 0.00 H new ATOM 0 HD21 ASN C 36 8.355 4.612 -2.008 1.00 0.00 H new ATOM 0 HD22 ASN C 36 8.021 6.066 -1.061 1.00 0.00 H new ATOM 1008 N GLY D 37 -7.284 -10.444 1.105 1.00 0.00 N ATOM 1009 CA GLY D 37 -5.891 -10.177 0.650 1.00 0.00 C ATOM 1010 C GLY D 37 -5.725 -8.723 0.296 1.00 0.00 C ATOM 1011 O GLY D 37 -6.674 -8.022 -0.053 1.00 0.00 O ATOM 0 HA2 GLY D 37 -5.186 -10.449 1.436 1.00 0.00 H new ATOM 0 HA3 GLY D 37 -5.659 -10.798 -0.216 1.00 0.00 H new ATOM 1017 N GLN D 38 -4.489 -8.284 0.444 1.00 0.00 N ATOM 1018 CA GLN D 38 -4.132 -6.961 0.214 1.00 0.00 C ATOM 1019 C GLN D 38 -3.128 -6.755 -0.961 1.00 0.00 C ATOM 1020 O GLN D 38 -3.482 -6.080 -1.908 1.00 0.00 O ATOM 1021 CB GLN D 38 -3.740 -6.444 1.584 1.00 0.00 C ATOM 1022 CG GLN D 38 -2.981 -7.453 2.333 1.00 0.00 C ATOM 1023 CD GLN D 38 -3.925 -8.549 2.713 1.00 0.00 C ATOM 1024 OE1 GLN D 38 -3.507 -9.740 2.638 1.00 0.00 O flip ATOM 1025 NE2 GLN D 38 -5.078 -8.303 3.065 1.00 0.00 N flip ATOM 0 H GLN D 38 -3.712 -8.878 0.735 1.00 0.00 H new ATOM 0 HA GLN D 38 -4.947 -6.356 -0.184 1.00 0.00 H new ATOM 0 HB2 GLN D 38 -3.141 -5.540 1.477 1.00 0.00 H new ATOM 0 HB3 GLN D 38 -4.635 -6.169 2.142 1.00 0.00 H new ATOM 0 HG2 GLN D 38 -2.165 -7.845 1.726 1.00 0.00 H new ATOM 0 HG3 GLN D 38 -2.532 -7.011 3.222 1.00 0.00 H new ATOM 0 HE21 GLN D 38 -5.399 -7.336 3.120 1.00 0.00 H new ATOM 0 HE22 GLN D 38 -5.713 -9.066 3.302 1.00 0.00 H new ATOM 1034 N TRP D 39 -1.883 -7.263 -0.901 1.00 0.00 N ATOM 1035 CA TRP D 39 -0.861 -7.000 -1.973 1.00 0.00 C ATOM 1036 C TRP D 39 -0.012 -8.173 -2.307 1.00 0.00 C ATOM 1037 O TRP D 39 0.267 -8.535 -3.450 1.00 0.00 O ATOM 1038 CB TRP D 39 0.118 -6.015 -1.387 1.00 0.00 C ATOM 1039 CG TRP D 39 -0.271 -5.899 -0.019 1.00 0.00 C ATOM 1040 CD1 TRP D 39 -1.399 -5.495 0.403 1.00 0.00 C ATOM 1041 CD2 TRP D 39 0.414 -6.278 1.100 1.00 0.00 C ATOM 1042 NE1 TRP D 39 -1.478 -5.753 1.708 1.00 0.00 N ATOM 1043 CE2 TRP D 39 -0.398 -6.192 2.176 1.00 0.00 C ATOM 1044 CE3 TRP D 39 1.605 -6.702 1.262 1.00 0.00 C ATOM 1045 CZ2 TRP D 39 -0.042 -6.545 3.381 1.00 0.00 C ATOM 1046 CZ3 TRP D 39 2.028 -7.070 2.497 1.00 0.00 C ATOM 1047 CH2 TRP D 39 1.171 -6.997 3.555 1.00 0.00 C ATOM 0 H TRP D 39 -1.548 -7.852 -0.139 1.00 0.00 H new ATOM 0 HA TRP D 39 -1.409 -6.685 -2.861 1.00 0.00 H new ATOM 0 HB2 TRP D 39 1.144 -6.372 -1.480 1.00 0.00 H new ATOM 0 HB3 TRP D 39 0.068 -5.053 -1.897 1.00 0.00 H new ATOM 0 HD1 TRP D 39 -2.164 -5.022 -0.195 1.00 0.00 H new ATOM 0 HE1 TRP D 39 -2.321 -5.610 2.264 1.00 0.00 H new ATOM 0 HE3 TRP D 39 2.276 -6.768 0.418 1.00 0.00 H new ATOM 0 HZ2 TRP D 39 -0.730 -6.466 4.210 1.00 0.00 H new ATOM 0 HZ3 TRP D 39 3.040 -7.419 2.642 1.00 0.00 H new ATOM 0 HH2 TRP D 39 1.495 -7.313 4.536 1.00 0.00 H new ATOM 1058 N ASN D 40 0.468 -8.635 -1.217 1.00 0.00 N ATOM 1059 CA ASN D 40 1.429 -9.683 -1.103 1.00 0.00 C ATOM 1060 C ASN D 40 1.002 -10.376 0.145 1.00 0.00 C ATOM 1061 O ASN D 40 1.727 -10.662 1.102 1.00 0.00 O ATOM 1062 CB ASN D 40 2.667 -8.897 -0.850 1.00 0.00 C ATOM 1063 CG ASN D 40 2.870 -8.889 0.635 1.00 0.00 C ATOM 1064 OD1 ASN D 40 1.756 -8.799 1.332 1.00 0.00 O flip ATOM 1065 ND2 ASN D 40 3.982 -8.960 1.159 1.00 0.00 N flip ATOM 0 H ASN D 40 0.184 -8.269 -0.308 1.00 0.00 H new ATOM 0 HA ASN D 40 1.543 -10.390 -1.925 1.00 0.00 H new ATOM 0 HB2 ASN D 40 3.522 -9.346 -1.356 1.00 0.00 H new ATOM 0 HB3 ASN D 40 2.567 -7.882 -1.233 1.00 0.00 H new ATOM 0 HD21 ASN D 40 4.817 -9.028 0.577 1.00 0.00 H new ATOM 0 HD22 ASN D 40 4.068 -8.950 2.175 1.00 0.00 H new ATOM 1072 N LYS D 41 -0.228 -10.280 0.172 1.00 0.00 N ATOM 1073 CA LYS D 41 -1.013 -10.411 1.258 1.00 0.00 C ATOM 1074 C LYS D 41 -0.758 -11.427 2.259 1.00 0.00 C ATOM 1075 O LYS D 41 -0.756 -12.635 2.023 1.00 0.00 O ATOM 1076 CB LYS D 41 -2.222 -10.899 0.610 1.00 0.00 C ATOM 1077 CG LYS D 41 -2.783 -9.859 -0.254 1.00 0.00 C ATOM 1078 CD LYS D 41 -2.387 -9.988 -1.683 1.00 0.00 C ATOM 1079 CE LYS D 41 -3.253 -9.002 -2.454 1.00 0.00 C ATOM 1080 NZ LYS D 41 -3.842 -9.670 -3.649 1.00 0.00 N ATOM 0 H LYS D 41 -0.767 -10.084 -0.672 1.00 0.00 H new ATOM 0 HA LYS D 41 -0.942 -9.477 1.816 1.00 0.00 H new ATOM 0 HB2 LYS D 41 -1.995 -11.788 0.022 1.00 0.00 H new ATOM 0 HB3 LYS D 41 -2.954 -11.192 1.362 1.00 0.00 H new ATOM 0 HG2 LYS D 41 -3.870 -9.889 -0.184 1.00 0.00 H new ATOM 0 HG3 LYS D 41 -2.466 -8.883 0.115 1.00 0.00 H new ATOM 0 HD2 LYS D 41 -1.329 -9.763 -1.816 1.00 0.00 H new ATOM 0 HD3 LYS D 41 -2.544 -11.006 -2.040 1.00 0.00 H new ATOM 0 HE2 LYS D 41 -4.047 -8.622 -1.811 1.00 0.00 H new ATOM 0 HE3 LYS D 41 -2.655 -8.145 -2.764 1.00 0.00 H new ATOM 0 HZ1 LYS D 41 -4.432 -8.991 -4.171 1.00 0.00 H new ATOM 0 HZ2 LYS D 41 -3.079 -10.012 -4.267 1.00 0.00 H new ATOM 0 HZ3 LYS D 41 -4.427 -10.474 -3.344 1.00 0.00 H new ATOM 1094 N PRO D 42 -0.638 -10.870 3.452 1.00 0.00 N ATOM 1095 CA PRO D 42 -0.437 -11.548 4.673 1.00 0.00 C ATOM 1096 C PRO D 42 -0.020 -12.916 4.327 1.00 0.00 C ATOM 1097 O PRO D 42 -0.387 -13.963 4.860 1.00 0.00 O ATOM 1098 CB PRO D 42 -1.768 -11.174 5.243 1.00 0.00 C ATOM 1099 CG PRO D 42 -1.794 -9.662 4.902 1.00 0.00 C ATOM 1100 CD PRO D 42 -0.744 -9.479 3.820 1.00 0.00 C ATOM 0 HA PRO D 42 0.335 -11.343 5.414 1.00 0.00 H new ATOM 0 HB2 PRO D 42 -2.589 -11.720 4.778 1.00 0.00 H new ATOM 0 HB3 PRO D 42 -1.829 -11.360 6.315 1.00 0.00 H new ATOM 0 HG2 PRO D 42 -2.779 -9.355 4.551 1.00 0.00 H new ATOM 0 HG3 PRO D 42 -1.565 -9.057 5.779 1.00 0.00 H new ATOM 0 HD2 PRO D 42 -1.076 -8.841 3.001 1.00 0.00 H new ATOM 0 HD3 PRO D 42 0.190 -9.059 4.193 1.00 0.00 H new ATOM 1108 N SER D 43 0.862 -12.732 3.378 1.00 0.00 N ATOM 1109 CA SER D 43 1.632 -13.695 2.701 1.00 0.00 C ATOM 1110 C SER D 43 3.000 -13.165 2.892 1.00 0.00 C ATOM 1111 O SER D 43 3.883 -13.297 2.050 1.00 0.00 O ATOM 1112 CB SER D 43 1.326 -13.674 1.223 1.00 0.00 C ATOM 1113 OG SER D 43 0.330 -14.639 0.915 1.00 0.00 O ATOM 0 H SER D 43 1.066 -11.792 3.038 1.00 0.00 H new ATOM 0 HA SER D 43 1.464 -14.712 3.056 1.00 0.00 H new ATOM 0 HB2 SER D 43 0.985 -12.682 0.929 1.00 0.00 H new ATOM 0 HB3 SER D 43 2.232 -13.881 0.654 1.00 0.00 H new ATOM 0 HG SER D 43 -0.548 -14.301 1.189 1.00 0.00 H new ATOM 1119 N LYS D 44 3.073 -12.472 4.009 1.00 0.00 N ATOM 1120 CA LYS D 44 4.220 -11.718 4.424 1.00 0.00 C ATOM 1121 C LYS D 44 5.465 -12.555 4.262 1.00 0.00 C ATOM 1122 O LYS D 44 5.886 -13.306 5.139 1.00 0.00 O ATOM 1123 CB LYS D 44 3.995 -11.433 5.909 1.00 0.00 C ATOM 1124 CG LYS D 44 2.572 -10.916 6.061 1.00 0.00 C ATOM 1125 CD LYS D 44 2.571 -9.616 6.831 1.00 0.00 C ATOM 1126 CE LYS D 44 3.278 -8.558 5.994 1.00 0.00 C ATOM 1127 NZ LYS D 44 4.606 -8.254 6.591 1.00 0.00 N ATOM 0 H LYS D 44 2.301 -12.422 4.673 1.00 0.00 H new ATOM 0 HA LYS D 44 4.344 -10.807 3.839 1.00 0.00 H new ATOM 0 HB2 LYS D 44 4.140 -12.337 6.500 1.00 0.00 H new ATOM 0 HB3 LYS D 44 4.712 -10.697 6.272 1.00 0.00 H new ATOM 0 HG2 LYS D 44 2.124 -10.766 5.078 1.00 0.00 H new ATOM 0 HG3 LYS D 44 1.962 -11.655 6.580 1.00 0.00 H new ATOM 0 HD2 LYS D 44 1.549 -9.306 7.049 1.00 0.00 H new ATOM 0 HD3 LYS D 44 3.077 -9.742 7.788 1.00 0.00 H new ATOM 0 HE2 LYS D 44 3.401 -8.912 4.970 1.00 0.00 H new ATOM 0 HE3 LYS D 44 2.673 -7.652 5.948 1.00 0.00 H new ATOM 0 HZ1 LYS D 44 5.180 -7.721 5.907 1.00 0.00 H new ATOM 0 HZ2 LYS D 44 4.477 -7.685 7.452 1.00 0.00 H new ATOM 0 HZ3 LYS D 44 5.090 -9.142 6.832 1.00 0.00 H new ATOM 1141 N PRO D 45 6.033 -12.400 3.088 1.00 0.00 N ATOM 1142 CA PRO D 45 7.268 -13.100 2.639 1.00 0.00 C ATOM 1143 C PRO D 45 8.478 -12.429 3.239 1.00 0.00 C ATOM 1144 O PRO D 45 9.206 -13.019 4.037 1.00 0.00 O ATOM 1145 CB PRO D 45 7.273 -12.926 1.113 1.00 0.00 C ATOM 1146 CG PRO D 45 6.031 -12.169 0.762 1.00 0.00 C ATOM 1147 CD PRO D 45 5.540 -11.499 2.038 1.00 0.00 C ATOM 0 HA PRO D 45 7.292 -14.148 2.939 1.00 0.00 H new ATOM 0 HB2 PRO D 45 8.161 -12.384 0.788 1.00 0.00 H new ATOM 0 HB3 PRO D 45 7.290 -13.895 0.613 1.00 0.00 H new ATOM 0 HG2 PRO D 45 6.237 -11.426 -0.008 1.00 0.00 H new ATOM 0 HG3 PRO D 45 5.271 -12.840 0.362 1.00 0.00 H new ATOM 0 HD2 PRO D 45 5.943 -10.492 2.147 1.00 0.00 H new ATOM 0 HD3 PRO D 45 4.454 -11.412 2.057 1.00 0.00 H new ATOM 1155 N LYS D 46 8.636 -11.154 2.908 1.00 0.00 N ATOM 1156 CA LYS D 46 9.701 -10.385 3.492 1.00 0.00 C ATOM 1157 C LYS D 46 9.097 -9.846 4.735 1.00 0.00 C ATOM 1158 O LYS D 46 9.744 -9.551 5.740 1.00 0.00 O ATOM 1159 CB LYS D 46 10.150 -9.221 2.615 1.00 0.00 C ATOM 1160 CG LYS D 46 8.986 -8.665 1.780 1.00 0.00 C ATOM 1161 CD LYS D 46 8.569 -9.603 0.639 1.00 0.00 C ATOM 1162 CE LYS D 46 9.699 -10.561 0.247 1.00 0.00 C ATOM 1163 NZ LYS D 46 9.253 -11.409 -0.894 1.00 0.00 N ATOM 0 H LYS D 46 8.046 -10.647 2.249 1.00 0.00 H new ATOM 0 HA LYS D 46 10.588 -11.000 3.641 1.00 0.00 H new ATOM 0 HB2 LYS D 46 10.561 -8.429 3.241 1.00 0.00 H new ATOM 0 HB3 LYS D 46 10.950 -9.551 1.952 1.00 0.00 H new ATOM 0 HG2 LYS D 46 8.130 -8.490 2.431 1.00 0.00 H new ATOM 0 HG3 LYS D 46 9.273 -7.699 1.364 1.00 0.00 H new ATOM 0 HD2 LYS D 46 7.694 -10.178 0.943 1.00 0.00 H new ATOM 0 HD3 LYS D 46 8.276 -9.012 -0.229 1.00 0.00 H new ATOM 0 HE2 LYS D 46 10.589 -9.997 -0.031 1.00 0.00 H new ATOM 0 HE3 LYS D 46 9.971 -11.188 1.096 1.00 0.00 H new ATOM 0 HZ1 LYS D 46 9.489 -12.403 -0.700 1.00 0.00 H new ATOM 0 HZ2 LYS D 46 8.225 -11.314 -1.016 1.00 0.00 H new ATOM 0 HZ3 LYS D 46 9.734 -11.102 -1.763 1.00 0.00 H new ATOM 1177 N THR D 47 7.800 -9.766 4.597 1.00 0.00 N ATOM 1178 CA THR D 47 6.917 -9.314 5.613 1.00 0.00 C ATOM 1179 C THR D 47 7.048 -7.843 5.783 1.00 0.00 C ATOM 1180 O THR D 47 6.727 -7.262 6.820 1.00 0.00 O ATOM 1181 CB THR D 47 7.168 -10.071 6.889 1.00 0.00 C ATOM 1182 OG1 THR D 47 8.398 -9.657 7.469 1.00 0.00 O ATOM 1183 CG2 THR D 47 7.209 -11.567 6.567 1.00 0.00 C ATOM 0 H THR D 47 7.321 -10.027 3.735 1.00 0.00 H new ATOM 0 HA THR D 47 5.885 -9.512 5.323 1.00 0.00 H new ATOM 0 HB THR D 47 6.370 -9.870 7.604 1.00 0.00 H new ATOM 0 HG1 THR D 47 8.962 -9.246 6.781 1.00 0.00 H new ATOM 0 HG21 THR D 47 7.390 -12.131 7.482 1.00 0.00 H new ATOM 0 HG22 THR D 47 6.256 -11.872 6.135 1.00 0.00 H new ATOM 0 HG23 THR D 47 8.010 -11.764 5.854 1.00 0.00 H new ATOM 1191 N ASN D 48 7.477 -7.259 4.704 1.00 0.00 N ATOM 1192 CA ASN D 48 7.619 -5.833 4.629 1.00 0.00 C ATOM 1193 C ASN D 48 7.893 -5.260 6.014 1.00 0.00 C ATOM 1194 O ASN D 48 6.956 -4.797 6.642 1.00 0.00 O ATOM 1195 CB ASN D 48 6.314 -5.283 4.062 1.00 0.00 C ATOM 1196 CG ASN D 48 5.625 -6.364 3.235 1.00 0.00 C ATOM 1197 OD1 ASN D 48 5.199 -7.448 3.824 1.00 0.00 O flip ATOM 1198 ND2 ASN D 48 5.471 -6.222 2.024 1.00 0.00 N flip ATOM 1199 OXT ASN D 48 9.036 -5.304 6.432 1.00 0.00 O ATOM 0 H ASN D 48 7.738 -7.755 3.852 1.00 0.00 H new ATOM 0 HA ASN D 48 8.458 -5.555 3.991 1.00 0.00 H new ATOM 0 HB2 ASN D 48 5.661 -4.958 4.872 1.00 0.00 H new ATOM 0 HB3 ASN D 48 6.514 -4.408 3.443 1.00 0.00 H new ATOM 0 HD21 ASN D 48 5.804 -5.375 1.563 1.00 0.00 H new ATOM 0 HD22 ASN D 48 5.010 -6.951 1.480 1.00 0.00 H new