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= -30.2! C(o=-51!,f=-45!) USER MOD Set 1.2: D 44 LYS NZ :NH3+ 164:sc= -13.4! (180deg=-13.3!) USER MOD Set 1.3: D 48 ASN :FLIP amide:sc= -1.17! C(o=-56!,f=-45!) USER MOD Set 2.1: C 32 LYS NZ :NH3+ -114:sc= -7.44! (180deg=-7.16!) USER MOD Set 2.2: C 34 LYS NZ :NH3+ -129:sc= -1.9! (180deg=-4.19!) USER MOD Set 2.3: C 36 ASN :FLIP amide:sc= -6.76! C(o=-38!,f=-16!) USER MOD Single : C 26 GLN :FLIP amide:sc= -17.3! C(o=-27!,f=-17!) USER MOD Single : C 28 ASN :FLIP amide:sc= -33.5! C(o=-38!,f=-33!) USER MOD Single : C 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 31 SER OG : rot 76:sc= 0.615 USER MOD Single : C 35 THR OG1 : rot 12:sc= -0.864 USER MOD Single : D 38 GLN :FLIP amide:sc= -18.5! 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 77:sc= 0.761 USER MOD Single : D 46 LYS NZ :NH3+ -132:sc= -1.7! (180deg=-3.67!) USER MOD Single : D 47 THR OG1 : rot -20:sc= -0.608! USER MOD ----------------------------------------------------------------- ATOM 809 N GLY C 25 -7.315 10.489 -1.340 1.00 0.00 N ATOM 810 CA GLY C 25 -5.949 10.233 -0.802 1.00 0.00 C ATOM 811 C GLY C 25 -5.794 8.783 -0.434 1.00 0.00 C ATOM 812 O GLY C 25 -6.754 8.080 -0.119 1.00 0.00 O ATOM 0 HA2 GLY C 25 -5.201 10.508 -1.545 1.00 0.00 H new ATOM 0 HA3 GLY C 25 -5.773 10.858 0.074 1.00 0.00 H new ATOM 818 N GLN C 26 -4.553 8.345 -0.528 1.00 0.00 N ATOM 819 CA GLN C 26 -4.203 7.023 -0.274 1.00 0.00 C ATOM 820 C GLN C 26 -3.248 6.829 0.945 1.00 0.00 C ATOM 821 O GLN C 26 -3.642 6.164 1.883 1.00 0.00 O ATOM 822 CB GLN C 26 -3.755 6.491 -1.623 1.00 0.00 C ATOM 823 CG GLN C 26 -2.974 7.500 -2.351 1.00 0.00 C ATOM 824 CD GLN C 26 -3.914 8.581 -2.781 1.00 0.00 C ATOM 825 OE1 GLN C 26 -3.511 9.777 -2.706 1.00 0.00 O flip ATOM 826 NE2 GLN C 26 -5.052 8.318 -3.172 1.00 0.00 N flip ATOM 0 H GLN C 26 -3.766 8.938 -0.791 1.00 0.00 H new ATOM 0 HA GLN C 26 -5.033 6.420 0.094 1.00 0.00 H new ATOM 0 HB2 GLN C 26 -3.155 5.592 -1.483 1.00 0.00 H new ATOM 0 HB3 GLN C 26 -4.626 6.204 -2.213 1.00 0.00 H new ATOM 0 HG2 GLN C 26 -2.188 7.907 -1.715 1.00 0.00 H new ATOM 0 HG3 GLN C 26 -2.484 7.053 -3.216 1.00 0.00 H new ATOM 0 HE21 GLN C 26 -5.361 7.347 -3.226 1.00 0.00 H new ATOM 0 HE22 GLN C 26 -5.685 9.071 -3.441 1.00 0.00 H new ATOM 835 N TRP C 27 -2.002 7.332 0.926 1.00 0.00 N ATOM 836 CA TRP C 27 -1.019 7.080 2.038 1.00 0.00 C ATOM 837 C TRP C 27 -0.202 8.268 2.400 1.00 0.00 C ATOM 838 O TRP C 27 0.017 8.646 3.551 1.00 0.00 O ATOM 839 CB TRP C 27 -0.004 6.111 1.494 1.00 0.00 C ATOM 840 CG TRP C 27 -0.340 5.988 0.112 1.00 0.00 C ATOM 841 CD1 TRP C 27 -1.450 5.576 -0.352 1.00 0.00 C ATOM 842 CD2 TRP C 27 0.384 6.371 -0.980 1.00 0.00 C ATOM 843 NE1 TRP C 27 -1.480 5.827 -1.660 1.00 0.00 N ATOM 844 CE2 TRP C 27 -0.384 6.274 -2.087 1.00 0.00 C ATOM 845 CE3 TRP C 27 1.579 6.804 -1.097 1.00 0.00 C ATOM 846 CZ2 TRP C 27 0.017 6.624 -3.279 1.00 0.00 C ATOM 847 CZ3 TRP C 27 2.047 7.171 -2.314 1.00 0.00 C ATOM 848 CH2 TRP C 27 1.231 7.086 -3.407 1.00 0.00 C ATOM 0 H TRP C 27 -1.637 7.911 0.170 1.00 0.00 H new ATOM 0 HA TRP C 27 -1.596 6.754 2.903 1.00 0.00 H new ATOM 0 HB2 TRP C 27 1.012 6.484 1.625 1.00 0.00 H new ATOM 0 HB3 TRP C 27 -0.059 5.149 2.004 1.00 0.00 H new ATOM 0 HD1 TRP C 27 -2.236 5.103 0.218 1.00 0.00 H new ATOM 0 HE1 TRP C 27 -2.299 5.674 -2.249 1.00 0.00 H new ATOM 0 HE3 TRP C 27 2.216 6.878 -0.228 1.00 0.00 H new ATOM 0 HZ2 TRP C 27 -0.637 6.534 -4.134 1.00 0.00 H new ATOM 0 HZ3 TRP C 27 3.060 7.529 -2.420 1.00 0.00 H new ATOM 0 HH2 TRP C 27 1.590 7.401 -4.376 1.00 0.00 H new ATOM 859 N ASN C 28 0.320 8.728 1.327 1.00 0.00 N ATOM 860 CA ASN C 28 1.269 9.790 1.246 1.00 0.00 C ATOM 861 C ASN C 28 0.882 10.478 -0.018 1.00 0.00 C ATOM 862 O ASN C 28 1.643 10.774 -0.945 1.00 0.00 O ATOM 863 CB ASN C 28 2.525 9.024 1.035 1.00 0.00 C ATOM 864 CG ASN C 28 2.777 9.024 -0.443 1.00 0.00 C ATOM 865 OD1 ASN C 28 1.694 8.907 -1.182 1.00 0.00 O flip ATOM 866 ND2 ASN C 28 3.897 9.140 -0.927 1.00 0.00 N flip ATOM 0 H ASN C 28 0.083 8.349 0.410 1.00 0.00 H new ATOM 0 HA ASN C 28 1.340 10.497 2.073 1.00 0.00 H new ATOM 0 HB2 ASN C 28 3.355 9.484 1.571 1.00 0.00 H new ATOM 0 HB3 ASN C 28 2.427 8.006 1.412 1.00 0.00 H new ATOM 0 HD21 ASN C 28 4.710 9.228 -0.317 1.00 0.00 H new ATOM 0 HD22 ASN C 28 4.016 9.149 -1.940 1.00 0.00 H new ATOM 873 N LYS C 29 -0.342 10.368 -0.097 1.00 0.00 N ATOM 874 CA LYS C 29 -1.078 10.489 -1.218 1.00 0.00 C ATOM 875 C LYS C 29 -0.789 11.505 -2.208 1.00 0.00 C ATOM 876 O LYS C 29 -0.802 12.713 -1.977 1.00 0.00 O ATOM 877 CB LYS C 29 -2.317 10.966 -0.628 1.00 0.00 C ATOM 878 CG LYS C 29 -2.884 9.936 0.241 1.00 0.00 C ATOM 879 CD LYS C 29 -2.520 10.098 1.676 1.00 0.00 C ATOM 880 CE LYS C 29 -3.375 9.107 2.447 1.00 0.00 C ATOM 881 NZ LYS C 29 -3.982 9.773 3.634 1.00 0.00 N ATOM 0 H LYS C 29 -0.915 10.167 0.722 1.00 0.00 H new ATOM 0 HA LYS C 29 -0.972 9.555 -1.769 1.00 0.00 H new ATOM 0 HB2 LYS C 29 -2.131 11.875 -0.056 1.00 0.00 H new ATOM 0 HB3 LYS C 29 -3.028 11.224 -1.413 1.00 0.00 H new ATOM 0 HG2 LYS C 29 -3.970 9.951 0.147 1.00 0.00 H new ATOM 0 HG3 LYS C 29 -2.547 8.958 -0.102 1.00 0.00 H new ATOM 0 HD2 LYS C 29 -1.459 9.901 1.833 1.00 0.00 H new ATOM 0 HD3 LYS C 29 -2.708 11.118 2.012 1.00 0.00 H new ATOM 0 HE2 LYS C 29 -4.159 8.711 1.801 1.00 0.00 H new ATOM 0 HE3 LYS C 29 -2.767 8.260 2.766 1.00 0.00 H new ATOM 0 HZ1 LYS C 29 -4.565 9.088 4.156 1.00 0.00 H new ATOM 0 HZ2 LYS C 29 -3.228 10.130 4.255 1.00 0.00 H new ATOM 0 HZ3 LYS C 29 -4.577 10.566 3.321 1.00 0.00 H new ATOM 895 N PRO C 30 -0.618 10.945 -3.393 1.00 0.00 N ATOM 896 CA PRO C 30 -0.370 11.620 -4.605 1.00 0.00 C ATOM 897 C PRO C 30 0.028 12.992 -4.246 1.00 0.00 C ATOM 898 O PRO C 30 -0.331 14.037 -4.788 1.00 0.00 O ATOM 899 CB PRO C 30 -1.677 11.238 -5.227 1.00 0.00 C ATOM 900 CG PRO C 30 -1.706 9.727 -4.886 1.00 0.00 C ATOM 901 CD PRO C 30 -0.702 9.552 -3.761 1.00 0.00 C ATOM 0 HA PRO C 30 0.432 11.417 -5.314 1.00 0.00 H new ATOM 0 HB2 PRO C 30 -2.518 11.779 -4.794 1.00 0.00 H new ATOM 0 HB3 PRO C 30 -1.697 11.423 -6.301 1.00 0.00 H new ATOM 0 HG2 PRO C 30 -2.703 9.413 -4.576 1.00 0.00 H new ATOM 0 HG3 PRO C 30 -1.436 9.123 -5.752 1.00 0.00 H new ATOM 0 HD2 PRO C 30 -1.065 8.914 -2.955 1.00 0.00 H new ATOM 0 HD3 PRO C 30 0.249 9.136 -4.093 1.00 0.00 H new ATOM 909 N SER C 31 0.884 12.814 -3.271 1.00 0.00 N ATOM 910 CA SER C 31 1.630 13.784 -2.570 1.00 0.00 C ATOM 911 C SER C 31 3.007 13.253 -2.708 1.00 0.00 C ATOM 912 O SER C 31 3.860 13.382 -1.834 1.00 0.00 O ATOM 913 CB SER C 31 1.261 13.775 -1.105 1.00 0.00 C ATOM 914 OG SER C 31 0.274 14.763 -0.843 1.00 0.00 O ATOM 0 H SER C 31 1.084 11.876 -2.925 1.00 0.00 H new ATOM 0 HA SER C 31 1.480 14.800 -2.936 1.00 0.00 H new ATOM 0 HB2 SER C 31 0.886 12.791 -0.823 1.00 0.00 H new ATOM 0 HB3 SER C 31 2.146 13.965 -0.498 1.00 0.00 H new ATOM 0 HG SER C 31 -0.596 14.451 -1.169 1.00 0.00 H new ATOM 920 N LYS C 32 3.117 12.555 -3.820 1.00 0.00 N ATOM 921 CA LYS C 32 4.275 11.793 -4.198 1.00 0.00 C ATOM 922 C LYS C 32 5.533 12.604 -4.011 1.00 0.00 C ATOM 923 O LYS C 32 5.983 13.356 -4.875 1.00 0.00 O ATOM 924 CB LYS C 32 4.104 11.502 -5.685 1.00 0.00 C ATOM 925 CG LYS C 32 2.675 11.029 -5.898 1.00 0.00 C ATOM 926 CD LYS C 32 2.667 9.743 -6.690 1.00 0.00 C ATOM 927 CE LYS C 32 3.330 8.659 -5.849 1.00 0.00 C ATOM 928 NZ LYS C 32 4.675 8.352 -6.409 1.00 0.00 N ATOM 0 H LYS C 32 2.367 12.506 -4.509 1.00 0.00 H new ATOM 0 HA LYS C 32 4.362 10.891 -3.593 1.00 0.00 H new ATOM 0 HB2 LYS C 32 4.304 12.396 -6.276 1.00 0.00 H new ATOM 0 HB3 LYS C 32 4.812 10.740 -6.010 1.00 0.00 H new ATOM 0 HG2 LYS C 32 2.187 10.875 -4.935 1.00 0.00 H new ATOM 0 HG3 LYS C 32 2.105 11.794 -6.426 1.00 0.00 H new ATOM 0 HD2 LYS C 32 1.645 9.458 -6.940 1.00 0.00 H new ATOM 0 HD3 LYS C 32 3.201 9.873 -7.631 1.00 0.00 H new ATOM 0 HE2 LYS C 32 3.422 8.991 -4.815 1.00 0.00 H new ATOM 0 HE3 LYS C 32 2.713 7.760 -5.842 1.00 0.00 H new ATOM 0 HZ1 LYS C 32 4.684 7.380 -6.779 1.00 0.00 H new ATOM 0 HZ2 LYS C 32 4.890 9.017 -7.179 1.00 0.00 H new ATOM 0 HZ3 LYS C 32 5.392 8.444 -5.661 1.00 0.00 H new ATOM 942 N PRO C 33 6.086 12.413 -2.840 1.00 0.00 N ATOM 943 CA PRO C 33 7.331 13.066 -2.371 1.00 0.00 C ATOM 944 C PRO C 33 8.525 12.288 -2.848 1.00 0.00 C ATOM 945 O PRO C 33 9.357 12.772 -3.615 1.00 0.00 O ATOM 946 CB PRO C 33 7.260 12.961 -0.846 1.00 0.00 C ATOM 947 CG PRO C 33 6.144 12.018 -0.513 1.00 0.00 C ATOM 948 CD PRO C 33 5.554 11.503 -1.818 1.00 0.00 C ATOM 0 HA PRO C 33 7.423 14.090 -2.733 1.00 0.00 H new ATOM 0 HB2 PRO C 33 8.204 12.596 -0.442 1.00 0.00 H new ATOM 0 HB3 PRO C 33 7.081 13.940 -0.402 1.00 0.00 H new ATOM 0 HG2 PRO C 33 6.514 11.189 0.091 1.00 0.00 H new ATOM 0 HG3 PRO C 33 5.380 12.525 0.076 1.00 0.00 H new ATOM 0 HD2 PRO C 33 5.851 10.472 -2.010 1.00 0.00 H new ATOM 0 HD3 PRO C 33 4.464 11.522 -1.797 1.00 0.00 H new ATOM 956 N LYS C 34 8.556 11.045 -2.405 1.00 0.00 N ATOM 957 CA LYS C 34 9.601 10.144 -2.804 1.00 0.00 C ATOM 958 C LYS C 34 9.273 9.749 -4.206 1.00 0.00 C ATOM 959 O LYS C 34 10.129 9.448 -5.036 1.00 0.00 O ATOM 960 CB LYS C 34 9.664 8.898 -1.915 1.00 0.00 C ATOM 961 CG LYS C 34 8.308 8.593 -1.236 1.00 0.00 C ATOM 962 CD LYS C 34 7.649 7.357 -1.863 1.00 0.00 C ATOM 963 CE LYS C 34 6.153 7.608 -2.075 1.00 0.00 C ATOM 964 NZ LYS C 34 5.386 6.392 -1.701 1.00 0.00 N ATOM 0 H LYS C 34 7.866 10.644 -1.769 1.00 0.00 H new ATOM 0 HA LYS C 34 10.574 10.628 -2.717 1.00 0.00 H new ATOM 0 HB2 LYS C 34 9.968 8.041 -2.516 1.00 0.00 H new ATOM 0 HB3 LYS C 34 10.428 9.038 -1.150 1.00 0.00 H new ATOM 0 HG2 LYS C 34 8.460 8.428 -0.169 1.00 0.00 H new ATOM 0 HG3 LYS C 34 7.646 9.453 -1.334 1.00 0.00 H new ATOM 0 HD2 LYS C 34 8.125 7.125 -2.816 1.00 0.00 H new ATOM 0 HD3 LYS C 34 7.792 6.491 -1.216 1.00 0.00 H new ATOM 0 HE2 LYS C 34 5.827 8.456 -1.472 1.00 0.00 H new ATOM 0 HE3 LYS C 34 5.961 7.865 -3.117 1.00 0.00 H new ATOM 0 HZ1 LYS C 34 4.739 6.138 -2.475 1.00 0.00 H new ATOM 0 HZ2 LYS C 34 6.044 5.606 -1.528 1.00 0.00 H new ATOM 0 HZ3 LYS C 34 4.837 6.580 -0.838 1.00 0.00 H new ATOM 978 N THR C 35 7.982 9.784 -4.424 1.00 0.00 N ATOM 979 CA THR C 35 7.398 9.466 -5.690 1.00 0.00 C ATOM 980 C THR C 35 7.678 8.045 -6.017 1.00 0.00 C ATOM 981 O THR C 35 7.748 7.619 -7.170 1.00 0.00 O ATOM 982 CB THR C 35 7.891 10.428 -6.732 1.00 0.00 C ATOM 983 OG1 THR C 35 9.299 10.311 -6.883 1.00 0.00 O ATOM 984 CG2 THR C 35 7.517 11.828 -6.256 1.00 0.00 C ATOM 0 H THR C 35 7.301 10.040 -3.709 1.00 0.00 H new ATOM 0 HA THR C 35 6.314 9.576 -5.656 1.00 0.00 H new ATOM 0 HB THR C 35 7.441 10.218 -7.702 1.00 0.00 H new ATOM 0 HG1 THR C 35 9.612 9.506 -6.420 1.00 0.00 H new ATOM 0 HG21 THR C 35 7.857 12.563 -6.985 1.00 0.00 H new ATOM 0 HG22 THR C 35 6.435 11.898 -6.147 1.00 0.00 H new ATOM 0 HG23 THR C 35 7.992 12.024 -5.295 1.00 0.00 H new ATOM 992 N ASN C 36 7.777 7.335 -4.931 1.00 0.00 N ATOM 993 CA ASN C 36 7.993 5.906 -4.939 1.00 0.00 C ATOM 994 C ASN C 36 8.324 5.420 -6.347 1.00 0.00 C ATOM 995 O ASN C 36 9.246 5.961 -6.935 1.00 0.00 O ATOM 996 CB ASN C 36 6.708 5.253 -4.438 1.00 0.00 C ATOM 997 CG ASN C 36 5.552 5.713 -5.311 1.00 0.00 C ATOM 998 OD1 ASN C 36 5.808 6.328 -6.428 1.00 0.00 O flip ATOM 999 ND2 ASN C 36 4.393 5.530 -4.957 1.00 0.00 N flip ATOM 1000 OXT ASN C 36 7.646 4.525 -6.822 1.00 0.00 O ATOM 0 H ASN C 36 7.710 7.734 -3.995 1.00 0.00 H new ATOM 0 HA ASN C 36 8.835 5.643 -4.299 1.00 0.00 H new ATOM 0 HB2 ASN C 36 6.798 4.167 -4.472 1.00 0.00 H new ATOM 0 HB3 ASN C 36 6.527 5.525 -3.398 1.00 0.00 H new ATOM 0 HD21 ASN C 36 4.198 5.047 -4.080 1.00 0.00 H new ATOM 0 HD22 ASN C 36 3.624 5.861 -5.539 1.00 0.00 H new ATOM 1008 N GLY D 37 -7.280 -10.454 1.164 1.00 0.00 N ATOM 1009 CA GLY D 37 -5.888 -10.179 0.712 1.00 0.00 C ATOM 1010 C GLY D 37 -5.730 -8.726 0.352 1.00 0.00 C ATOM 1011 O GLY D 37 -6.685 -8.029 0.009 1.00 0.00 O ATOM 0 HA2 GLY D 37 -5.184 -10.443 1.501 1.00 0.00 H new ATOM 0 HA3 GLY D 37 -5.649 -10.802 -0.150 1.00 0.00 H new ATOM 1017 N GLN D 38 -4.498 -8.280 0.492 1.00 0.00 N ATOM 1018 CA GLN D 38 -4.147 -6.956 0.260 1.00 0.00 C ATOM 1019 C GLN D 38 -3.152 -6.749 -0.921 1.00 0.00 C ATOM 1020 O GLN D 38 -3.516 -6.078 -1.866 1.00 0.00 O ATOM 1021 CB GLN D 38 -3.747 -6.437 1.627 1.00 0.00 C ATOM 1022 CG GLN D 38 -2.982 -7.445 2.370 1.00 0.00 C ATOM 1023 CD GLN D 38 -3.921 -8.547 2.745 1.00 0.00 C ATOM 1024 OE1 GLN D 38 -3.490 -9.734 2.690 1.00 0.00 O flip ATOM 1025 NE2 GLN D 38 -5.084 -8.309 3.070 1.00 0.00 N flip ATOM 0 H GLN D 38 -3.717 -8.870 0.779 1.00 0.00 H new ATOM 0 HA GLN D 38 -4.966 -6.353 -0.132 1.00 0.00 H new ATOM 0 HB2 GLN D 38 -3.150 -5.532 1.516 1.00 0.00 H new ATOM 0 HB3 GLN D 38 -4.639 -6.164 2.191 1.00 0.00 H new ATOM 0 HG2 GLN D 38 -2.165 -7.830 1.760 1.00 0.00 H new ATOM 0 HG3 GLN D 38 -2.535 -7.005 3.261 1.00 0.00 H new ATOM 0 HE21 GLN D 38 -5.415 -7.345 3.109 1.00 0.00 H new ATOM 0 HE22 GLN D 38 -5.716 -9.076 3.300 1.00 0.00 H new ATOM 1034 N TRP D 39 -1.905 -7.251 -0.868 1.00 0.00 N ATOM 1035 CA TRP D 39 -0.892 -6.984 -1.947 1.00 0.00 C ATOM 1036 C TRP D 39 -0.034 -8.150 -2.282 1.00 0.00 C ATOM 1037 O TRP D 39 0.243 -8.512 -3.426 1.00 0.00 O ATOM 1038 CB TRP D 39 0.081 -5.987 -1.373 1.00 0.00 C ATOM 1039 CG TRP D 39 -0.297 -5.873 0.002 1.00 0.00 C ATOM 1040 CD1 TRP D 39 -1.425 -5.479 0.434 1.00 0.00 C ATOM 1041 CD2 TRP D 39 0.402 -6.246 1.115 1.00 0.00 C ATOM 1042 NE1 TRP D 39 -1.488 -5.737 1.743 1.00 0.00 N ATOM 1043 CE2 TRP D 39 -0.401 -6.165 2.199 1.00 0.00 C ATOM 1044 CE3 TRP D 39 1.598 -6.659 1.269 1.00 0.00 C ATOM 1045 CZ2 TRP D 39 -0.034 -6.511 3.400 1.00 0.00 C ATOM 1046 CZ3 TRP D 39 2.032 -7.019 2.502 1.00 0.00 C ATOM 1047 CH2 TRP D 39 1.181 -6.951 3.566 1.00 0.00 C ATOM 0 H TRP D 39 -1.562 -7.838 -0.107 1.00 0.00 H new ATOM 0 HA TRP D 39 -1.450 -6.679 -2.833 1.00 0.00 H new ATOM 0 HB2 TRP D 39 1.110 -6.332 -1.475 1.00 0.00 H new ATOM 0 HB3 TRP D 39 0.014 -5.027 -1.884 1.00 0.00 H new ATOM 0 HD1 TRP D 39 -2.201 -5.015 -0.157 1.00 0.00 H new ATOM 0 HE1 TRP D 39 -2.326 -5.601 2.308 1.00 0.00 H new ATOM 0 HE3 TRP D 39 2.263 -6.722 0.420 1.00 0.00 H new ATOM 0 HZ2 TRP D 39 -0.717 -6.435 4.233 1.00 0.00 H new ATOM 0 HZ3 TRP D 39 3.048 -7.358 2.641 1.00 0.00 H new ATOM 0 HH2 TRP D 39 1.514 -7.262 4.545 1.00 0.00 H new ATOM 1058 N ASN D 40 0.454 -8.607 -1.195 1.00 0.00 N ATOM 1059 CA ASN D 40 1.426 -9.645 -1.086 1.00 0.00 C ATOM 1060 C ASN D 40 1.014 -10.342 0.166 1.00 0.00 C ATOM 1061 O ASN D 40 1.751 -10.619 1.118 1.00 0.00 O ATOM 1062 CB ASN D 40 2.657 -8.847 -0.843 1.00 0.00 C ATOM 1063 CG ASN D 40 2.870 -8.834 0.642 1.00 0.00 C ATOM 1064 OD1 ASN D 40 1.757 -8.754 1.347 1.00 0.00 O flip ATOM 1065 ND2 ASN D 40 3.984 -8.892 1.160 1.00 0.00 N flip ATOM 0 H ASN D 40 0.169 -8.245 -0.285 1.00 0.00 H new ATOM 0 HA ASN D 40 1.541 -10.352 -1.908 1.00 0.00 H new ATOM 0 HB2 ASN D 40 3.513 -9.289 -1.354 1.00 0.00 H new ATOM 0 HB3 ASN D 40 2.544 -7.833 -1.228 1.00 0.00 H new ATOM 0 HD21 ASN D 40 4.816 -8.953 0.574 1.00 0.00 H new ATOM 0 HD22 ASN D 40 4.075 -8.879 2.176 1.00 0.00 H new ATOM 1072 N LYS D 41 -0.215 -10.253 0.205 1.00 0.00 N ATOM 1073 CA LYS D 41 -0.991 -10.386 1.297 1.00 0.00 C ATOM 1074 C LYS D 41 -0.723 -11.397 2.301 1.00 0.00 C ATOM 1075 O LYS D 41 -0.714 -12.605 2.071 1.00 0.00 O ATOM 1076 CB LYS D 41 -2.200 -10.885 0.661 1.00 0.00 C ATOM 1077 CG LYS D 41 -2.780 -9.852 -0.198 1.00 0.00 C ATOM 1078 CD LYS D 41 -2.399 -9.978 -1.632 1.00 0.00 C ATOM 1079 CE LYS D 41 -3.282 -9.003 -2.396 1.00 0.00 C ATOM 1080 NZ LYS D 41 -3.880 -9.682 -3.582 1.00 0.00 N ATOM 0 H LYS D 41 -0.762 -10.062 -0.634 1.00 0.00 H new ATOM 0 HA LYS D 41 -0.921 -9.449 1.850 1.00 0.00 H new ATOM 0 HB2 LYS D 41 -1.970 -11.772 0.071 1.00 0.00 H new ATOM 0 HB3 LYS D 41 -2.922 -11.185 1.420 1.00 0.00 H new ATOM 0 HG2 LYS D 41 -3.866 -9.892 -0.116 1.00 0.00 H new ATOM 0 HG3 LYS D 41 -2.469 -8.873 0.166 1.00 0.00 H new ATOM 0 HD2 LYS D 41 -1.345 -9.743 -1.776 1.00 0.00 H new ATOM 0 HD3 LYS D 41 -2.549 -10.998 -1.986 1.00 0.00 H new ATOM 0 HE2 LYS D 41 -4.071 -8.627 -1.745 1.00 0.00 H new ATOM 0 HE3 LYS D 41 -2.696 -8.142 -2.716 1.00 0.00 H new ATOM 0 HZ1 LYS D 41 -4.482 -9.010 -4.100 1.00 0.00 H new ATOM 0 HZ2 LYS D 41 -3.121 -10.020 -4.208 1.00 0.00 H new ATOM 0 HZ3 LYS D 41 -4.454 -10.490 -3.267 1.00 0.00 H new ATOM 1094 N PRO D 42 -0.606 -10.834 3.492 1.00 0.00 N ATOM 1095 CA PRO D 42 -0.400 -11.505 4.716 1.00 0.00 C ATOM 1096 C PRO D 42 0.024 -12.872 4.375 1.00 0.00 C ATOM 1097 O PRO D 42 -0.336 -13.919 4.913 1.00 0.00 O ATOM 1098 CB PRO D 42 -1.732 -11.137 5.287 1.00 0.00 C ATOM 1099 CG PRO D 42 -1.770 -9.628 4.937 1.00 0.00 C ATOM 1100 CD PRO D 42 -0.721 -9.442 3.855 1.00 0.00 C ATOM 0 HA PRO D 42 0.372 -11.291 5.455 1.00 0.00 H new ATOM 0 HB2 PRO D 42 -2.550 -11.692 4.827 1.00 0.00 H new ATOM 0 HB3 PRO D 42 -1.789 -11.317 6.361 1.00 0.00 H new ATOM 0 HG2 PRO D 42 -2.757 -9.331 4.583 1.00 0.00 H new ATOM 0 HG3 PRO D 42 -1.547 -9.016 5.811 1.00 0.00 H new ATOM 0 HD2 PRO D 42 -1.057 -8.809 3.034 1.00 0.00 H new ATOM 0 HD3 PRO D 42 0.211 -9.015 4.227 1.00 0.00 H new ATOM 1108 N SER D 43 0.904 -12.688 3.424 1.00 0.00 N ATOM 1109 CA SER D 43 1.678 -13.651 2.750 1.00 0.00 C ATOM 1110 C SER D 43 3.043 -13.114 2.940 1.00 0.00 C ATOM 1111 O SER D 43 3.930 -13.251 2.102 1.00 0.00 O ATOM 1112 CB SER D 43 1.372 -13.635 1.273 1.00 0.00 C ATOM 1113 OG SER D 43 0.377 -14.604 0.969 1.00 0.00 O ATOM 0 H SER D 43 1.103 -11.749 3.079 1.00 0.00 H new ATOM 0 HA SER D 43 1.515 -14.668 3.107 1.00 0.00 H new ATOM 0 HB2 SER D 43 1.028 -12.644 0.976 1.00 0.00 H new ATOM 0 HB3 SER D 43 2.278 -13.842 0.704 1.00 0.00 H new ATOM 0 HG SER D 43 -0.502 -14.268 1.243 1.00 0.00 H new ATOM 1119 N LYS D 44 3.113 -12.414 4.054 1.00 0.00 N ATOM 1120 CA LYS D 44 4.258 -11.654 4.466 1.00 0.00 C ATOM 1121 C LYS D 44 5.501 -12.493 4.311 1.00 0.00 C ATOM 1122 O LYS D 44 5.917 -13.241 5.195 1.00 0.00 O ATOM 1123 CB LYS D 44 4.029 -11.355 5.947 1.00 0.00 C ATOM 1124 CG LYS D 44 2.599 -10.856 6.095 1.00 0.00 C ATOM 1125 CD LYS D 44 2.579 -9.552 6.855 1.00 0.00 C ATOM 1126 CE LYS D 44 3.291 -8.496 6.019 1.00 0.00 C ATOM 1127 NZ LYS D 44 4.620 -8.201 6.621 1.00 0.00 N ATOM 0 H LYS D 44 2.340 -12.362 4.717 1.00 0.00 H new ATOM 0 HA LYS D 44 4.384 -10.746 3.876 1.00 0.00 H new ATOM 0 HB2 LYS D 44 4.187 -12.250 6.548 1.00 0.00 H new ATOM 0 HB3 LYS D 44 4.736 -10.605 6.301 1.00 0.00 H new ATOM 0 HG2 LYS D 44 2.150 -10.719 5.111 1.00 0.00 H new ATOM 0 HG3 LYS D 44 1.999 -11.600 6.619 1.00 0.00 H new ATOM 0 HD2 LYS D 44 1.552 -9.247 7.057 1.00 0.00 H new ATOM 0 HD3 LYS D 44 3.073 -9.668 7.820 1.00 0.00 H new ATOM 0 HE2 LYS D 44 3.414 -8.849 4.995 1.00 0.00 H new ATOM 0 HE3 LYS D 44 2.691 -7.587 5.973 1.00 0.00 H new ATOM 0 HZ1 LYS D 44 5.212 -7.700 5.928 1.00 0.00 H new ATOM 0 HZ2 LYS D 44 4.495 -7.605 7.464 1.00 0.00 H new ATOM 0 HZ3 LYS D 44 5.084 -9.092 6.892 1.00 0.00 H new ATOM 1141 N PRO D 45 6.069 -12.350 3.136 1.00 0.00 N ATOM 1142 CA PRO D 45 7.300 -13.060 2.692 1.00 0.00 C ATOM 1143 C PRO D 45 8.517 -12.402 3.292 1.00 0.00 C ATOM 1144 O PRO D 45 9.244 -13.003 4.082 1.00 0.00 O ATOM 1145 CB PRO D 45 7.311 -12.887 1.166 1.00 0.00 C ATOM 1146 CG PRO D 45 6.074 -12.125 0.810 1.00 0.00 C ATOM 1147 CD PRO D 45 5.581 -11.452 2.081 1.00 0.00 C ATOM 0 HA PRO D 45 7.313 -14.107 2.996 1.00 0.00 H new ATOM 0 HB2 PRO D 45 8.203 -12.349 0.844 1.00 0.00 H new ATOM 0 HB3 PRO D 45 7.326 -13.856 0.667 1.00 0.00 H new ATOM 0 HG2 PRO D 45 6.287 -11.384 0.040 1.00 0.00 H new ATOM 0 HG3 PRO D 45 5.312 -12.793 0.408 1.00 0.00 H new ATOM 0 HD2 PRO D 45 5.985 -10.445 2.188 1.00 0.00 H new ATOM 0 HD3 PRO D 45 4.495 -11.363 2.096 1.00 0.00 H new ATOM 1155 N LYS D 46 8.682 -11.125 2.973 1.00 0.00 N ATOM 1156 CA LYS D 46 9.754 -10.370 3.558 1.00 0.00 C ATOM 1157 C LYS D 46 9.155 -9.818 4.797 1.00 0.00 C ATOM 1158 O LYS D 46 9.804 -9.524 5.800 1.00 0.00 O ATOM 1159 CB LYS D 46 10.221 -9.215 2.680 1.00 0.00 C ATOM 1160 CG LYS D 46 9.064 -8.644 1.845 1.00 0.00 C ATOM 1161 CD LYS D 46 8.638 -9.577 0.701 1.00 0.00 C ATOM 1162 CE LYS D 46 9.758 -10.544 0.307 1.00 0.00 C ATOM 1163 NZ LYS D 46 9.304 -11.384 -0.838 1.00 0.00 N ATOM 0 H LYS D 46 8.092 -10.607 2.322 1.00 0.00 H new ATOM 0 HA LYS D 46 10.631 -10.998 3.712 1.00 0.00 H new ATOM 0 HB2 LYS D 46 10.644 -8.428 3.305 1.00 0.00 H new ATOM 0 HB3 LYS D 46 11.016 -9.558 2.017 1.00 0.00 H new ATOM 0 HG2 LYS D 46 8.209 -8.460 2.495 1.00 0.00 H new ATOM 0 HG3 LYS D 46 9.362 -7.681 1.430 1.00 0.00 H new ATOM 0 HD2 LYS D 46 7.758 -10.144 1.004 1.00 0.00 H new ATOM 0 HD3 LYS D 46 8.351 -8.981 -0.166 1.00 0.00 H new ATOM 0 HE2 LYS D 46 10.654 -9.988 0.032 1.00 0.00 H new ATOM 0 HE3 LYS D 46 10.023 -11.176 1.154 1.00 0.00 H new ATOM 0 HZ1 LYS D 46 9.514 -12.383 -0.640 1.00 0.00 H new ATOM 0 HZ2 LYS D 46 8.279 -11.265 -0.971 1.00 0.00 H new ATOM 0 HZ3 LYS D 46 9.801 -11.090 -1.703 1.00 0.00 H new ATOM 1177 N THR D 47 7.859 -9.718 4.656 1.00 0.00 N ATOM 1178 CA THR D 47 6.988 -9.244 5.669 1.00 0.00 C ATOM 1179 C THR D 47 7.168 -7.778 5.834 1.00 0.00 C ATOM 1180 O THR D 47 6.880 -7.183 6.873 1.00 0.00 O ATOM 1181 CB THR D 47 7.221 -10.005 6.947 1.00 0.00 C ATOM 1182 OG1 THR D 47 8.455 -9.614 7.530 1.00 0.00 O ATOM 1183 CG2 THR D 47 7.234 -11.502 6.625 1.00 0.00 C ATOM 0 H THR D 47 7.375 -9.977 3.796 1.00 0.00 H new ATOM 0 HA THR D 47 5.950 -9.415 5.383 1.00 0.00 H new ATOM 0 HB THR D 47 6.426 -9.789 7.660 1.00 0.00 H new ATOM 0 HG1 THR D 47 9.021 -9.195 6.848 1.00 0.00 H new ATOM 0 HG21 THR D 47 7.402 -12.070 7.540 1.00 0.00 H new ATOM 0 HG22 THR D 47 6.276 -11.789 6.190 1.00 0.00 H new ATOM 0 HG23 THR D 47 8.033 -11.714 5.915 1.00 0.00 H new ATOM 1191 N ASN D 48 7.606 -7.211 4.748 1.00 0.00 N ATOM 1192 CA ASN D 48 7.799 -5.793 4.668 1.00 0.00 C ATOM 1193 C ASN D 48 8.143 -5.242 6.046 1.00 0.00 C ATOM 1194 O ASN D 48 9.212 -5.563 6.535 1.00 0.00 O ATOM 1195 CB ASN D 48 6.498 -5.189 4.143 1.00 0.00 C ATOM 1196 CG ASN D 48 5.775 -6.217 3.278 1.00 0.00 C ATOM 1197 OD1 ASN D 48 5.251 -7.272 3.837 1.00 0.00 O flip ATOM 1198 ND2 ASN D 48 5.685 -6.057 2.063 1.00 0.00 N flip ATOM 1199 OXT ASN D 48 7.328 -4.529 6.602 1.00 0.00 O ATOM 0 H ASN D 48 7.839 -7.718 3.894 1.00 0.00 H new ATOM 0 HA ASN D 48 8.623 -5.541 4.000 1.00 0.00 H new ATOM 0 HB2 ASN D 48 5.863 -4.887 4.975 1.00 0.00 H new ATOM 0 HB3 ASN D 48 6.709 -4.292 3.561 1.00 0.00 H new ATOM 0 HD21 ASN D 48 6.095 -5.232 1.626 1.00 0.00 H new ATOM 0 HD22 ASN D 48 5.200 -6.749 1.492 1.00 0.00 H new