USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 189 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: C 32 LYS NZ :NH3+ 164:sc= 0.743 (180deg=0) USER MOD Set 1.2: C 36 ASN : amide:sc= 0.66 K(o=1.4,f=-2.3) USER MOD Set 2.1: C 28 ASN : amide:sc= 0.845 K(o=1.8,f=-2.1) USER MOD Set 2.2: C 34 LYS NZ :NH3+ -176:sc= 0.957 (180deg=0) USER MOD Single : C 26 GLN : amide:sc= -0.344 K(o=-0.34,f=0.96) USER MOD Single : C 29 LYS NZ :NH3+ 171:sc= 1.01 (180deg=0.946) USER MOD Single : C 31 SER OG : rot 180:sc= 0 USER MOD Single : C 35 THR OG1 : rot 180:sc= 0 USER MOD Single : D 38 GLN : amide:sc= 0.57 K(o=0.57,f=-4.3!) USER MOD Single : D 40 ASN : amide:sc= -0.294 X(o=-0.29,f=-0.24) USER MOD Single : D 41 LYS NZ :NH3+ 178:sc= 0.964 (180deg=0.961) USER MOD Single : D 43 SER OG : rot 180:sc= 0 USER MOD Single : D 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : D 46 LYS NZ :NH3+ 167:sc= 0.97 (180deg=0.867) USER MOD Single : D 47 THR OG1 : rot 1:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 818 N GLN C 26 -4.755 9.181 2.130 1.00 0.00 N ATOM 819 CA GLN C 26 -3.663 8.316 1.681 1.00 0.00 C ATOM 820 C GLN C 26 -2.321 8.755 2.317 1.00 0.00 C ATOM 821 O GLN C 26 -2.311 9.387 3.372 1.00 0.00 O ATOM 822 CB GLN C 26 -3.680 8.291 0.130 1.00 0.00 C ATOM 823 CG GLN C 26 -3.404 9.623 -0.605 1.00 0.00 C ATOM 824 CD GLN C 26 -4.652 10.474 -0.872 1.00 0.00 C ATOM 825 OE1 GLN C 26 -5.378 10.877 0.026 1.00 0.00 O ATOM 826 NE2 GLN C 26 -4.955 10.808 -2.104 1.00 0.00 N ATOM 0 HA GLN C 26 -3.794 7.288 2.019 1.00 0.00 H new ATOM 0 HB2 GLN C 26 -2.941 7.563 -0.203 1.00 0.00 H new ATOM 0 HB3 GLN C 26 -4.655 7.925 -0.191 1.00 0.00 H new ATOM 0 HG2 GLN C 26 -2.700 10.209 -0.015 1.00 0.00 H new ATOM 0 HG3 GLN C 26 -2.919 9.404 -1.556 1.00 0.00 H new ATOM 0 HE21 GLN C 26 -4.371 10.489 -2.877 1.00 0.00 H new ATOM 0 HE22 GLN C 26 -5.774 11.387 -2.289 1.00 0.00 H new ATOM 835 N TRP C 27 -1.197 8.436 1.672 1.00 0.00 N ATOM 836 CA TRP C 27 0.191 8.748 2.052 1.00 0.00 C ATOM 837 C TRP C 27 0.489 10.263 2.132 1.00 0.00 C ATOM 838 O TRP C 27 0.191 10.890 3.150 1.00 0.00 O ATOM 839 CB TRP C 27 1.136 7.954 1.123 1.00 0.00 C ATOM 840 CG TRP C 27 0.739 7.857 -0.330 1.00 0.00 C ATOM 841 CD1 TRP C 27 -0.253 7.087 -0.839 1.00 0.00 C ATOM 842 CD2 TRP C 27 1.350 8.486 -1.493 1.00 0.00 C ATOM 843 NE1 TRP C 27 -0.393 7.322 -2.188 1.00 0.00 N ATOM 844 CE2 TRP C 27 0.620 8.115 -2.663 1.00 0.00 C ATOM 845 CE3 TRP C 27 2.475 9.307 -1.677 1.00 0.00 C ATOM 846 CZ2 TRP C 27 0.989 8.527 -3.949 1.00 0.00 C ATOM 847 CZ3 TRP C 27 2.835 9.754 -2.958 1.00 0.00 C ATOM 848 CH2 TRP C 27 2.113 9.354 -4.095 1.00 0.00 C ATOM 0 H TRP C 27 -1.232 7.910 0.799 1.00 0.00 H new ATOM 0 HA TRP C 27 0.367 8.425 3.078 1.00 0.00 H new ATOM 0 HB2 TRP C 27 2.125 8.409 1.175 1.00 0.00 H new ATOM 0 HB3 TRP C 27 1.229 6.942 1.518 1.00 0.00 H new ATOM 0 HD1 TRP C 27 -0.848 6.389 -0.268 1.00 0.00 H new ATOM 0 HE1 TRP C 27 -1.152 6.954 -2.761 1.00 0.00 H new ATOM 0 HE3 TRP C 27 3.069 9.597 -0.823 1.00 0.00 H new ATOM 0 HZ2 TRP C 27 0.420 8.214 -4.812 1.00 0.00 H new ATOM 0 HZ3 TRP C 27 3.681 10.416 -3.071 1.00 0.00 H new ATOM 0 HH2 TRP C 27 2.422 9.682 -5.077 1.00 0.00 H new ATOM 859 N ASN C 28 1.045 10.883 1.081 1.00 0.00 N ATOM 860 CA ASN C 28 1.347 12.329 1.030 1.00 0.00 C ATOM 861 C ASN C 28 0.600 13.080 -0.097 1.00 0.00 C ATOM 862 O ASN C 28 1.105 14.072 -0.631 1.00 0.00 O ATOM 863 CB ASN C 28 2.867 12.599 1.145 1.00 0.00 C ATOM 864 CG ASN C 28 3.720 12.112 -0.008 1.00 0.00 C ATOM 865 OD1 ASN C 28 4.667 11.358 0.158 1.00 0.00 O ATOM 866 ND2 ASN C 28 3.440 12.544 -1.212 1.00 0.00 N ATOM 0 H ASN C 28 1.303 10.390 0.226 1.00 0.00 H new ATOM 0 HA ASN C 28 0.923 12.788 1.923 1.00 0.00 H new ATOM 0 HB2 ASN C 28 3.017 13.673 1.253 1.00 0.00 H new ATOM 0 HB3 ASN C 28 3.230 12.133 2.061 1.00 0.00 H new ATOM 0 HD21 ASN C 28 4.011 12.251 -2.005 1.00 0.00 H new ATOM 0 HD22 ASN C 28 2.651 13.174 -1.357 1.00 0.00 H new ATOM 873 N LYS C 29 -0.607 12.607 -0.451 1.00 0.00 N ATOM 874 CA LYS C 29 -1.628 13.326 -1.249 1.00 0.00 C ATOM 875 C LYS C 29 -1.065 13.961 -2.546 1.00 0.00 C ATOM 876 O LYS C 29 -1.356 15.121 -2.845 1.00 0.00 O ATOM 877 CB LYS C 29 -2.404 14.317 -0.344 1.00 0.00 C ATOM 878 CG LYS C 29 -3.133 13.646 0.839 1.00 0.00 C ATOM 879 CD LYS C 29 -2.316 13.568 2.143 1.00 0.00 C ATOM 880 CE LYS C 29 -2.934 12.537 3.095 1.00 0.00 C ATOM 881 NZ LYS C 29 -2.065 12.277 4.274 1.00 0.00 N ATOM 0 H LYS C 29 -0.916 11.674 -0.180 1.00 0.00 H new ATOM 0 HA LYS C 29 -2.345 12.593 -1.620 1.00 0.00 H new ATOM 0 HB2 LYS C 29 -1.707 15.059 0.046 1.00 0.00 H new ATOM 0 HB3 LYS C 29 -3.134 14.852 -0.951 1.00 0.00 H new ATOM 0 HG2 LYS C 29 -4.055 14.193 1.037 1.00 0.00 H new ATOM 0 HG3 LYS C 29 -3.419 12.636 0.545 1.00 0.00 H new ATOM 0 HD2 LYS C 29 -1.285 13.294 1.919 1.00 0.00 H new ATOM 0 HD3 LYS C 29 -2.289 14.546 2.623 1.00 0.00 H new ATOM 0 HE2 LYS C 29 -3.907 12.893 3.433 1.00 0.00 H new ATOM 0 HE3 LYS C 29 -3.105 11.604 2.558 1.00 0.00 H new ATOM 0 HZ1 LYS C 29 -2.581 11.695 4.964 1.00 0.00 H new ATOM 0 HZ2 LYS C 29 -1.208 11.773 3.969 1.00 0.00 H new ATOM 0 HZ3 LYS C 29 -1.797 13.181 4.714 1.00 0.00 H new ATOM 895 N PRO C 30 -0.196 13.221 -3.267 1.00 0.00 N ATOM 896 CA PRO C 30 0.704 13.684 -4.322 1.00 0.00 C ATOM 897 C PRO C 30 1.263 15.123 -4.293 1.00 0.00 C ATOM 898 O PRO C 30 1.552 15.699 -5.343 1.00 0.00 O ATOM 899 CB PRO C 30 0.044 13.220 -5.614 1.00 0.00 C ATOM 900 CG PRO C 30 -0.434 11.823 -5.196 1.00 0.00 C ATOM 901 CD PRO C 30 -0.550 11.861 -3.661 1.00 0.00 C ATOM 0 HA PRO C 30 1.687 13.239 -4.168 1.00 0.00 H new ATOM 0 HB2 PRO C 30 -0.780 13.867 -5.915 1.00 0.00 H new ATOM 0 HB3 PRO C 30 0.744 13.186 -6.449 1.00 0.00 H new ATOM 0 HG2 PRO C 30 -1.394 11.585 -5.655 1.00 0.00 H new ATOM 0 HG3 PRO C 30 0.272 11.056 -5.516 1.00 0.00 H new ATOM 0 HD2 PRO C 30 -1.561 11.612 -3.339 1.00 0.00 H new ATOM 0 HD3 PRO C 30 0.119 11.134 -3.201 1.00 0.00 H new ATOM 909 N SER C 31 1.542 15.661 -3.100 1.00 0.00 N ATOM 910 CA SER C 31 2.401 16.840 -2.875 1.00 0.00 C ATOM 911 C SER C 31 3.857 16.393 -2.649 1.00 0.00 C ATOM 912 O SER C 31 4.467 16.696 -1.623 1.00 0.00 O ATOM 913 CB SER C 31 1.864 17.682 -1.705 1.00 0.00 C ATOM 914 OG SER C 31 0.576 18.199 -2.008 1.00 0.00 O ATOM 0 H SER C 31 1.166 15.278 -2.233 1.00 0.00 H new ATOM 0 HA SER C 31 2.384 17.475 -3.760 1.00 0.00 H new ATOM 0 HB2 SER C 31 1.813 17.071 -0.804 1.00 0.00 H new ATOM 0 HB3 SER C 31 2.551 18.502 -1.496 1.00 0.00 H new ATOM 0 HG SER C 31 0.250 18.730 -1.251 1.00 0.00 H new ATOM 920 N LYS C 32 4.371 15.562 -3.571 1.00 0.00 N ATOM 921 CA LYS C 32 5.456 14.581 -3.355 1.00 0.00 C ATOM 922 C LYS C 32 6.779 15.217 -2.870 1.00 0.00 C ATOM 923 O LYS C 32 7.448 15.872 -3.673 1.00 0.00 O ATOM 924 CB LYS C 32 5.656 13.740 -4.639 1.00 0.00 C ATOM 925 CG LYS C 32 4.358 13.032 -5.083 1.00 0.00 C ATOM 926 CD LYS C 32 4.520 12.061 -6.262 1.00 0.00 C ATOM 927 CE LYS C 32 5.341 10.825 -5.878 1.00 0.00 C ATOM 928 NZ LYS C 32 5.353 9.809 -6.959 1.00 0.00 N ATOM 0 H LYS C 32 4.028 15.553 -4.532 1.00 0.00 H new ATOM 0 HA LYS C 32 5.147 13.927 -2.540 1.00 0.00 H new ATOM 0 HB2 LYS C 32 6.008 14.386 -5.443 1.00 0.00 H new ATOM 0 HB3 LYS C 32 6.433 12.995 -4.466 1.00 0.00 H new ATOM 0 HG2 LYS C 32 3.952 12.484 -4.233 1.00 0.00 H new ATOM 0 HG3 LYS C 32 3.623 13.790 -5.354 1.00 0.00 H new ATOM 0 HD2 LYS C 32 3.536 11.749 -6.612 1.00 0.00 H new ATOM 0 HD3 LYS C 32 5.005 12.575 -7.092 1.00 0.00 H new ATOM 0 HE2 LYS C 32 6.364 11.125 -5.651 1.00 0.00 H new ATOM 0 HE3 LYS C 32 4.929 10.384 -4.970 1.00 0.00 H new ATOM 0 HZ1 LYS C 32 6.118 9.126 -6.785 1.00 0.00 H new ATOM 0 HZ2 LYS C 32 4.441 9.310 -6.976 1.00 0.00 H new ATOM 0 HZ3 LYS C 32 5.508 10.278 -7.874 1.00 0.00 H new ATOM 942 N PRO C 33 7.208 14.994 -1.605 1.00 0.00 N ATOM 943 CA PRO C 33 8.437 15.599 -1.070 1.00 0.00 C ATOM 944 C PRO C 33 9.730 14.931 -1.565 1.00 0.00 C ATOM 945 O PRO C 33 10.737 15.614 -1.769 1.00 0.00 O ATOM 946 CB PRO C 33 8.328 15.501 0.460 1.00 0.00 C ATOM 947 CG PRO C 33 6.843 15.264 0.720 1.00 0.00 C ATOM 948 CD PRO C 33 6.430 14.446 -0.497 1.00 0.00 C ATOM 0 HA PRO C 33 8.511 16.628 -1.420 1.00 0.00 H new ATOM 0 HB2 PRO C 33 8.935 14.684 0.850 1.00 0.00 H new ATOM 0 HB3 PRO C 33 8.675 16.415 0.942 1.00 0.00 H new ATOM 0 HG2 PRO C 33 6.674 14.723 1.651 1.00 0.00 H new ATOM 0 HG3 PRO C 33 6.287 16.199 0.790 1.00 0.00 H new ATOM 0 HD2 PRO C 33 6.643 13.387 -0.351 1.00 0.00 H new ATOM 0 HD3 PRO C 33 5.360 14.533 -0.686 1.00 0.00 H new ATOM 956 N LYS C 34 9.707 13.599 -1.749 1.00 0.00 N ATOM 957 CA LYS C 34 10.891 12.771 -2.069 1.00 0.00 C ATOM 958 C LYS C 34 11.022 12.341 -3.540 1.00 0.00 C ATOM 959 O LYS C 34 12.079 11.847 -3.927 1.00 0.00 O ATOM 960 CB LYS C 34 11.014 11.590 -1.082 1.00 0.00 C ATOM 961 CG LYS C 34 10.048 10.399 -1.266 1.00 0.00 C ATOM 962 CD LYS C 34 8.589 10.583 -0.810 1.00 0.00 C ATOM 963 CE LYS C 34 8.483 11.008 0.665 1.00 0.00 C ATOM 964 NZ LYS C 34 7.189 10.595 1.271 1.00 0.00 N ATOM 0 H LYS C 34 8.848 13.053 -1.679 1.00 0.00 H new ATOM 0 HA LYS C 34 11.751 13.427 -1.933 1.00 0.00 H new ATOM 0 HB2 LYS C 34 12.033 11.208 -1.141 1.00 0.00 H new ATOM 0 HB3 LYS C 34 10.878 11.980 -0.073 1.00 0.00 H new ATOM 0 HG2 LYS C 34 10.038 10.136 -2.324 1.00 0.00 H new ATOM 0 HG3 LYS C 34 10.462 9.546 -0.729 1.00 0.00 H new ATOM 0 HD2 LYS C 34 8.108 11.334 -1.437 1.00 0.00 H new ATOM 0 HD3 LYS C 34 8.045 9.650 -0.956 1.00 0.00 H new ATOM 0 HE2 LYS C 34 9.305 10.567 1.229 1.00 0.00 H new ATOM 0 HE3 LYS C 34 8.589 12.090 0.739 1.00 0.00 H new ATOM 0 HZ1 LYS C 34 7.129 10.959 2.243 1.00 0.00 H new ATOM 0 HZ2 LYS C 34 6.404 10.980 0.708 1.00 0.00 H new ATOM 0 HZ3 LYS C 34 7.128 9.557 1.285 1.00 0.00 H new ATOM 978 N THR C 35 9.955 12.519 -4.330 1.00 0.00 N ATOM 979 CA THR C 35 9.872 12.322 -5.800 1.00 0.00 C ATOM 980 C THR C 35 10.383 10.976 -6.362 1.00 0.00 C ATOM 981 O THR C 35 10.647 10.872 -7.564 1.00 0.00 O ATOM 982 CB THR C 35 10.410 13.541 -6.584 1.00 0.00 C ATOM 983 OG1 THR C 35 11.775 13.787 -6.314 1.00 0.00 O ATOM 984 CG2 THR C 35 9.642 14.821 -6.236 1.00 0.00 C ATOM 0 H THR C 35 9.063 12.825 -3.942 1.00 0.00 H new ATOM 0 HA THR C 35 8.798 12.249 -5.974 1.00 0.00 H new ATOM 0 HB THR C 35 10.277 13.290 -7.636 1.00 0.00 H new ATOM 0 HG1 THR C 35 12.076 14.564 -6.830 1.00 0.00 H new ATOM 0 HG21 THR C 35 10.049 15.656 -6.807 1.00 0.00 H new ATOM 0 HG22 THR C 35 8.588 14.692 -6.483 1.00 0.00 H new ATOM 0 HG23 THR C 35 9.742 15.027 -5.170 1.00 0.00 H new ATOM 992 N ASN C 36 10.452 9.930 -5.521 1.00 0.00 N ATOM 993 CA ASN C 36 10.840 8.540 -5.842 1.00 0.00 C ATOM 994 C ASN C 36 12.158 8.427 -6.650 1.00 0.00 C ATOM 995 O ASN C 36 13.231 8.664 -6.048 1.00 0.00 O ATOM 996 CB ASN C 36 9.629 7.802 -6.464 1.00 0.00 C ATOM 997 CG ASN C 36 8.399 7.772 -5.572 1.00 0.00 C ATOM 998 OD1 ASN C 36 7.560 8.664 -5.600 1.00 0.00 O ATOM 999 ND2 ASN C 36 8.262 6.789 -4.714 1.00 0.00 N ATOM 1000 OXT ASN C 36 12.139 8.085 -7.857 1.00 0.00 O ATOM 0 H ASN C 36 10.224 10.037 -4.533 1.00 0.00 H new ATOM 0 HA ASN C 36 11.095 8.027 -4.915 1.00 0.00 H new ATOM 0 HB2 ASN C 36 9.369 8.282 -7.407 1.00 0.00 H new ATOM 0 HB3 ASN C 36 9.921 6.778 -6.697 1.00 0.00 H new ATOM 0 HD21 ASN C 36 7.463 6.773 -4.080 1.00 0.00 H new ATOM 0 HD22 ASN C 36 8.954 6.040 -4.681 1.00 0.00 H new ATOM 1008 N GLY D 37 -9.126 -9.808 -1.364 1.00 0.00 N ATOM 1009 CA GLY D 37 -7.811 -10.422 -1.634 1.00 0.00 C ATOM 1010 C GLY D 37 -6.720 -9.365 -1.675 1.00 0.00 C ATOM 1011 O GLY D 37 -6.906 -8.312 -2.284 1.00 0.00 O ATOM 0 HA2 GLY D 37 -7.583 -11.157 -0.862 1.00 0.00 H new ATOM 0 HA3 GLY D 37 -7.842 -10.956 -2.584 1.00 0.00 H new ATOM 1017 N GLN D 38 -5.588 -9.643 -1.021 1.00 0.00 N ATOM 1018 CA GLN D 38 -4.497 -8.694 -0.765 1.00 0.00 C ATOM 1019 C GLN D 38 -3.206 -9.020 -1.564 1.00 0.00 C ATOM 1020 O GLN D 38 -3.279 -9.429 -2.722 1.00 0.00 O ATOM 1021 CB GLN D 38 -4.356 -8.513 0.770 1.00 0.00 C ATOM 1022 CG GLN D 38 -3.823 -9.697 1.610 1.00 0.00 C ATOM 1023 CD GLN D 38 -4.868 -10.765 1.929 1.00 0.00 C ATOM 1024 OE1 GLN D 38 -5.313 -11.509 1.067 1.00 0.00 O ATOM 1025 NE2 GLN D 38 -5.295 -10.906 3.164 1.00 0.00 N ATOM 0 H GLN D 38 -5.398 -10.570 -0.640 1.00 0.00 H new ATOM 0 HA GLN D 38 -4.736 -7.709 -1.165 1.00 0.00 H new ATOM 0 HB2 GLN D 38 -3.698 -7.662 0.944 1.00 0.00 H new ATOM 0 HB3 GLN D 38 -5.336 -8.244 1.163 1.00 0.00 H new ATOM 0 HG2 GLN D 38 -2.996 -10.163 1.074 1.00 0.00 H new ATOM 0 HG3 GLN D 38 -3.419 -9.310 2.546 1.00 0.00 H new ATOM 0 HE21 GLN D 38 -4.938 -10.297 3.900 1.00 0.00 H new ATOM 0 HE22 GLN D 38 -5.984 -11.625 3.387 1.00 0.00 H new ATOM 1034 N TRP D 39 -2.028 -8.809 -0.967 1.00 0.00 N ATOM 1035 CA TRP D 39 -0.668 -8.886 -1.534 1.00 0.00 C ATOM 1036 C TRP D 39 -0.188 -10.332 -1.759 1.00 0.00 C ATOM 1037 O TRP D 39 -0.657 -10.991 -2.686 1.00 0.00 O ATOM 1038 CB TRP D 39 0.281 -8.018 -0.669 1.00 0.00 C ATOM 1039 CG TRP D 39 -0.080 -7.879 0.786 1.00 0.00 C ATOM 1040 CD1 TRP D 39 -1.111 -7.134 1.238 1.00 0.00 C ATOM 1041 CD2 TRP D 39 0.549 -8.428 1.985 1.00 0.00 C ATOM 1042 NE1 TRP D 39 -1.305 -7.376 2.580 1.00 0.00 N ATOM 1043 CE2 TRP D 39 -0.270 -8.109 3.111 1.00 0.00 C ATOM 1044 CE3 TRP D 39 1.741 -9.128 2.247 1.00 0.00 C ATOM 1045 CZ2 TRP D 39 0.050 -8.506 4.416 1.00 0.00 C ATOM 1046 CZ3 TRP D 39 2.079 -9.531 3.554 1.00 0.00 C ATOM 1047 CH2 TRP D 39 1.234 -9.227 4.637 1.00 0.00 C ATOM 0 H TRP D 39 -1.995 -8.555 0.020 1.00 0.00 H new ATOM 0 HA TRP D 39 -0.671 -8.472 -2.542 1.00 0.00 H new ATOM 0 HB2 TRP D 39 1.284 -8.440 -0.733 1.00 0.00 H new ATOM 0 HB3 TRP D 39 0.326 -7.021 -1.107 1.00 0.00 H new ATOM 0 HD1 TRP D 39 -1.695 -6.452 0.638 1.00 0.00 H new ATOM 0 HE1 TRP D 39 -2.113 -7.053 3.112 1.00 0.00 H new ATOM 0 HE3 TRP D 39 2.409 -9.361 1.431 1.00 0.00 H new ATOM 0 HZ2 TRP D 39 -0.604 -8.261 5.239 1.00 0.00 H new ATOM 0 HZ3 TRP D 39 2.994 -10.078 3.726 1.00 0.00 H new ATOM 0 HH2 TRP D 39 1.495 -9.547 5.635 1.00 0.00 H new ATOM 1058 N ASN D 40 0.707 -10.860 -0.914 1.00 0.00 N ATOM 1059 CA ASN D 40 1.187 -12.251 -0.972 1.00 0.00 C ATOM 1060 C ASN D 40 0.375 -13.207 -0.067 1.00 0.00 C ATOM 1061 O ASN D 40 0.896 -14.238 0.363 1.00 0.00 O ATOM 1062 CB ASN D 40 2.725 -12.308 -0.790 1.00 0.00 C ATOM 1063 CG ASN D 40 3.241 -11.869 0.570 1.00 0.00 C ATOM 1064 OD1 ASN D 40 4.037 -10.952 0.699 1.00 0.00 O ATOM 1065 ND2 ASN D 40 2.814 -12.505 1.633 1.00 0.00 N ATOM 0 H ASN D 40 1.127 -10.323 -0.155 1.00 0.00 H new ATOM 0 HA ASN D 40 0.996 -12.641 -1.972 1.00 0.00 H new ATOM 0 HB2 ASN D 40 3.057 -13.330 -0.972 1.00 0.00 H new ATOM 0 HB3 ASN D 40 3.187 -11.682 -1.553 1.00 0.00 H new ATOM 0 HD21 ASN D 40 3.147 -12.233 2.558 1.00 0.00 H new ATOM 0 HD22 ASN D 40 2.149 -13.272 1.535 1.00 0.00 H new ATOM 1072 N LYS D 41 -0.873 -12.840 0.273 1.00 0.00 N ATOM 1073 CA LYS D 41 -1.845 -13.634 1.060 1.00 0.00 C ATOM 1074 C LYS D 41 -1.212 -14.283 2.314 1.00 0.00 C ATOM 1075 O LYS D 41 -1.354 -15.488 2.532 1.00 0.00 O ATOM 1076 CB LYS D 41 -2.608 -14.620 0.142 1.00 0.00 C ATOM 1077 CG LYS D 41 -3.500 -13.912 -0.895 1.00 0.00 C ATOM 1078 CD LYS D 41 -2.812 -13.633 -2.240 1.00 0.00 C ATOM 1079 CE LYS D 41 -3.599 -12.557 -2.998 1.00 0.00 C ATOM 1080 NZ LYS D 41 -2.843 -12.056 -4.174 1.00 0.00 N ATOM 0 H LYS D 41 -1.255 -11.936 -0.006 1.00 0.00 H new ATOM 0 HA LYS D 41 -2.592 -12.955 1.470 1.00 0.00 H new ATOM 0 HB2 LYS D 41 -1.889 -15.254 -0.378 1.00 0.00 H new ATOM 0 HB3 LYS D 41 -3.225 -15.276 0.756 1.00 0.00 H new ATOM 0 HG2 LYS D 41 -4.384 -14.524 -1.073 1.00 0.00 H new ATOM 0 HG3 LYS D 41 -3.845 -12.967 -0.475 1.00 0.00 H new ATOM 0 HD2 LYS D 41 -1.787 -13.302 -2.075 1.00 0.00 H new ATOM 0 HD3 LYS D 41 -2.761 -14.547 -2.832 1.00 0.00 H new ATOM 0 HE2 LYS D 41 -4.554 -12.967 -3.326 1.00 0.00 H new ATOM 0 HE3 LYS D 41 -3.822 -11.727 -2.327 1.00 0.00 H new ATOM 0 HZ1 LYS D 41 -3.418 -11.354 -4.683 1.00 0.00 H new ATOM 0 HZ2 LYS D 41 -1.958 -11.613 -3.855 1.00 0.00 H new ATOM 0 HZ3 LYS D 41 -2.623 -12.850 -4.809 1.00 0.00 H new ATOM 1094 N PRO D 42 -0.429 -13.495 3.083 1.00 0.00 N ATOM 1095 CA PRO D 42 0.469 -13.921 4.154 1.00 0.00 C ATOM 1096 C PRO D 42 1.236 -15.255 4.050 1.00 0.00 C ATOM 1097 O PRO D 42 1.616 -15.834 5.069 1.00 0.00 O ATOM 1098 CB PRO D 42 -0.303 -13.637 5.435 1.00 0.00 C ATOM 1099 CG PRO D 42 -1.002 -12.316 5.068 1.00 0.00 C ATOM 1100 CD PRO D 42 -0.899 -12.192 3.538 1.00 0.00 C ATOM 0 HA PRO D 42 1.394 -13.348 4.093 1.00 0.00 H new ATOM 0 HB2 PRO D 42 -1.014 -14.428 5.672 1.00 0.00 H new ATOM 0 HB3 PRO D 42 0.354 -13.530 6.298 1.00 0.00 H new ATOM 0 HG2 PRO D 42 -2.043 -12.323 5.390 1.00 0.00 H new ATOM 0 HG3 PRO D 42 -0.522 -11.471 5.561 1.00 0.00 H new ATOM 0 HD2 PRO D 42 -1.864 -11.945 3.096 1.00 0.00 H new ATOM 0 HD3 PRO D 42 -0.206 -11.401 3.252 1.00 0.00 H new ATOM 1108 N SER D 43 1.611 -15.668 2.834 1.00 0.00 N ATOM 1109 CA SER D 43 2.759 -16.556 2.565 1.00 0.00 C ATOM 1110 C SER D 43 4.066 -15.738 2.558 1.00 0.00 C ATOM 1111 O SER D 43 4.751 -15.630 1.539 1.00 0.00 O ATOM 1112 CB SER D 43 2.550 -17.320 1.248 1.00 0.00 C ATOM 1113 OG SER D 43 1.409 -18.163 1.334 1.00 0.00 O ATOM 0 H SER D 43 1.116 -15.390 1.986 1.00 0.00 H new ATOM 0 HA SER D 43 2.836 -17.298 3.359 1.00 0.00 H new ATOM 0 HB2 SER D 43 2.426 -16.613 0.427 1.00 0.00 H new ATOM 0 HB3 SER D 43 3.434 -17.917 1.024 1.00 0.00 H new ATOM 0 HG SER D 43 1.290 -18.640 0.486 1.00 0.00 H new ATOM 1119 N LYS D 44 4.355 -15.064 3.683 1.00 0.00 N ATOM 1120 CA LYS D 44 5.314 -13.944 3.802 1.00 0.00 C ATOM 1121 C LYS D 44 6.766 -14.358 3.448 1.00 0.00 C ATOM 1122 O LYS D 44 7.335 -15.172 4.180 1.00 0.00 O ATOM 1123 CB LYS D 44 5.218 -13.328 5.218 1.00 0.00 C ATOM 1124 CG LYS D 44 3.779 -12.903 5.582 1.00 0.00 C ATOM 1125 CD LYS D 44 3.641 -12.094 6.880 1.00 0.00 C ATOM 1126 CE LYS D 44 4.242 -10.698 6.708 1.00 0.00 C ATOM 1127 NZ LYS D 44 3.985 -9.809 7.864 1.00 0.00 N ATOM 0 H LYS D 44 3.911 -15.291 4.573 1.00 0.00 H new ATOM 0 HA LYS D 44 5.040 -13.186 3.068 1.00 0.00 H new ATOM 0 HB2 LYS D 44 5.576 -14.052 5.950 1.00 0.00 H new ATOM 0 HB3 LYS D 44 5.876 -12.461 5.279 1.00 0.00 H new ATOM 0 HG2 LYS D 44 3.374 -12.312 4.761 1.00 0.00 H new ATOM 0 HG3 LYS D 44 3.163 -13.799 5.665 1.00 0.00 H new ATOM 0 HD2 LYS D 44 2.589 -12.012 7.154 1.00 0.00 H new ATOM 0 HD3 LYS D 44 4.143 -12.615 7.695 1.00 0.00 H new ATOM 0 HE2 LYS D 44 5.318 -10.788 6.558 1.00 0.00 H new ATOM 0 HE3 LYS D 44 3.832 -10.241 5.807 1.00 0.00 H new ATOM 0 HZ1 LYS D 44 4.416 -8.879 7.689 1.00 0.00 H new ATOM 0 HZ2 LYS D 44 2.959 -9.696 7.994 1.00 0.00 H new ATOM 0 HZ3 LYS D 44 4.399 -10.227 8.722 1.00 0.00 H new ATOM 1141 N PRO D 45 7.399 -13.801 2.387 1.00 0.00 N ATOM 1142 CA PRO D 45 8.723 -14.251 1.924 1.00 0.00 C ATOM 1143 C PRO D 45 9.896 -13.909 2.860 1.00 0.00 C ATOM 1144 O PRO D 45 10.777 -14.746 3.072 1.00 0.00 O ATOM 1145 CB PRO D 45 8.930 -13.609 0.544 1.00 0.00 C ATOM 1146 CG PRO D 45 7.513 -13.327 0.058 1.00 0.00 C ATOM 1147 CD PRO D 45 6.791 -12.970 1.352 1.00 0.00 C ATOM 0 HA PRO D 45 8.725 -15.341 1.896 1.00 0.00 H new ATOM 0 HB2 PRO D 45 9.519 -12.694 0.613 1.00 0.00 H new ATOM 0 HB3 PRO D 45 9.459 -14.279 -0.134 1.00 0.00 H new ATOM 0 HG2 PRO D 45 7.485 -12.509 -0.662 1.00 0.00 H new ATOM 0 HG3 PRO D 45 7.070 -14.196 -0.429 1.00 0.00 H new ATOM 0 HD2 PRO D 45 6.904 -11.911 1.584 1.00 0.00 H new ATOM 0 HD3 PRO D 45 5.722 -13.166 1.271 1.00 0.00 H new ATOM 1155 N LYS D 46 9.912 -12.687 3.417 1.00 0.00 N ATOM 1156 CA LYS D 46 10.993 -12.148 4.276 1.00 0.00 C ATOM 1157 C LYS D 46 10.489 -11.438 5.542 1.00 0.00 C ATOM 1158 O LYS D 46 11.170 -10.572 6.084 1.00 0.00 O ATOM 1159 CB LYS D 46 11.985 -11.312 3.426 1.00 0.00 C ATOM 1160 CG LYS D 46 11.436 -10.118 2.610 1.00 0.00 C ATOM 1161 CD LYS D 46 10.853 -8.929 3.394 1.00 0.00 C ATOM 1162 CE LYS D 46 11.856 -8.262 4.347 1.00 0.00 C ATOM 1163 NZ LYS D 46 11.172 -7.370 5.318 1.00 0.00 N ATOM 0 H LYS D 46 9.151 -12.021 3.281 1.00 0.00 H new ATOM 0 HA LYS D 46 11.548 -12.995 4.679 1.00 0.00 H new ATOM 0 HB2 LYS D 46 12.754 -10.929 4.096 1.00 0.00 H new ATOM 0 HB3 LYS D 46 12.478 -11.990 2.730 1.00 0.00 H new ATOM 0 HG2 LYS D 46 12.242 -9.742 1.980 1.00 0.00 H new ATOM 0 HG3 LYS D 46 10.660 -10.495 1.944 1.00 0.00 H new ATOM 0 HD2 LYS D 46 10.487 -8.184 2.687 1.00 0.00 H new ATOM 0 HD3 LYS D 46 9.993 -9.272 3.969 1.00 0.00 H new ATOM 0 HE2 LYS D 46 12.413 -9.029 4.885 1.00 0.00 H new ATOM 0 HE3 LYS D 46 12.580 -7.687 3.770 1.00 0.00 H new ATOM 0 HZ1 LYS D 46 11.834 -7.110 6.077 1.00 0.00 H new ATOM 0 HZ2 LYS D 46 10.848 -6.510 4.831 1.00 0.00 H new ATOM 0 HZ3 LYS D 46 10.354 -7.865 5.727 1.00 0.00 H new ATOM 1177 N THR D 47 9.272 -11.759 5.988 1.00 0.00 N ATOM 1178 CA THR D 47 8.426 -10.919 6.868 1.00 0.00 C ATOM 1179 C THR D 47 8.191 -9.520 6.270 1.00 0.00 C ATOM 1180 O THR D 47 8.867 -8.544 6.600 1.00 0.00 O ATOM 1181 CB THR D 47 8.860 -10.909 8.355 1.00 0.00 C ATOM 1182 OG1 THR D 47 10.179 -10.464 8.589 1.00 0.00 O ATOM 1183 CG2 THR D 47 8.754 -12.309 8.966 1.00 0.00 C ATOM 0 H THR D 47 8.824 -12.642 5.742 1.00 0.00 H new ATOM 0 HA THR D 47 7.451 -11.405 6.899 1.00 0.00 H new ATOM 0 HB THR D 47 8.174 -10.199 8.818 1.00 0.00 H new ATOM 0 HG1 THR D 47 10.599 -10.223 7.737 1.00 0.00 H new ATOM 0 HG21 THR D 47 9.064 -12.275 10.010 1.00 0.00 H new ATOM 0 HG22 THR D 47 7.722 -12.655 8.905 1.00 0.00 H new ATOM 0 HG23 THR D 47 9.400 -12.995 8.418 1.00 0.00 H new