USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 130 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 Single : A 60 CYS SG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 70:sc= 0.155! USER MOD Single : A 68 CYS SG : rot 170:sc= -6.46! USER MOD Single : A 73 CYS SG : rot 64:sc= 0.994 USER MOD Single : A 74 ASN : amide:sc= -0.665 K(o=-0.66,f=-2.6!) USER MOD Single : A 75 HIS : no HD1:sc= -0.688 K(o=-0.69,f=-2.7!) USER MOD Single : A 76 CYS SG : rot -51:sc= -0.458! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 71.943 -4.140 -9.601 1.00 1.00 N ATOM 878 CA GLY A 59 72.589 -3.001 -8.887 1.00 1.00 C ATOM 879 C GLY A 59 71.554 -2.295 -8.008 1.00 1.00 C ATOM 880 O GLY A 59 71.860 -1.824 -6.930 1.00 1.00 O ATOM 0 HA2 GLY A 59 73.415 -3.363 -8.275 1.00 1.00 H new ATOM 0 HA3 GLY A 59 73.010 -2.299 -9.607 1.00 1.00 H new ATOM 884 N CYS A 60 70.330 -2.218 -8.463 1.00 1.00 N ATOM 885 CA CYS A 60 69.267 -1.542 -7.663 1.00 1.00 C ATOM 886 C CYS A 60 68.257 -2.583 -7.172 1.00 1.00 C ATOM 887 O CYS A 60 67.204 -2.760 -7.751 1.00 1.00 O ATOM 888 CB CYS A 60 68.552 -0.508 -8.541 1.00 1.00 C ATOM 889 SG CYS A 60 69.302 1.120 -8.289 1.00 1.00 S ATOM 0 H CYS A 60 70.020 -2.596 -9.358 1.00 1.00 H new ATOM 0 HA CYS A 60 69.717 -1.043 -6.805 1.00 1.00 H new ATOM 0 HB2 CYS A 60 68.623 -0.795 -9.590 1.00 1.00 H new ATOM 0 HB3 CYS A 60 67.492 -0.474 -8.291 1.00 1.00 H new ATOM 0 HG CYS A 60 68.698 1.996 -9.035 1.00 1.00 H new ATOM 894 N GLY A 61 68.567 -3.269 -6.105 1.00 1.00 N ATOM 895 CA GLY A 61 67.622 -4.293 -5.573 1.00 1.00 C ATOM 896 C GLY A 61 66.701 -3.642 -4.540 1.00 1.00 C ATOM 897 O GLY A 61 66.810 -3.887 -3.355 1.00 1.00 O ATOM 0 H GLY A 61 69.434 -3.165 -5.578 1.00 1.00 H new ATOM 0 HA2 GLY A 61 67.033 -4.718 -6.386 1.00 1.00 H new ATOM 0 HA3 GLY A 61 68.176 -5.114 -5.117 1.00 1.00 H new ATOM 901 N THR A 62 65.796 -2.810 -4.979 1.00 1.00 N ATOM 902 CA THR A 62 64.873 -2.139 -4.021 1.00 1.00 C ATOM 903 C THR A 62 64.236 -3.182 -3.104 1.00 1.00 C ATOM 904 O THR A 62 63.594 -2.850 -2.127 1.00 1.00 O ATOM 905 CB THR A 62 63.777 -1.403 -4.794 1.00 1.00 C ATOM 906 OG1 THR A 62 62.853 -2.347 -5.316 1.00 1.00 O ATOM 907 CG2 THR A 62 64.404 -0.610 -5.942 1.00 1.00 C ATOM 0 H THR A 62 65.656 -2.566 -5.960 1.00 1.00 H new ATOM 0 HA THR A 62 65.436 -1.425 -3.420 1.00 1.00 H new ATOM 0 HB THR A 62 63.257 -0.718 -4.125 1.00 1.00 H new ATOM 0 HG1 THR A 62 62.149 -1.877 -5.810 1.00 1.00 H new ATOM 0 HG21 THR A 62 63.622 -0.086 -6.492 1.00 1.00 H new ATOM 0 HG22 THR A 62 65.112 0.114 -5.540 1.00 1.00 H new ATOM 0 HG23 THR A 62 64.925 -1.292 -6.614 1.00 1.00 H new ATOM 915 N ASP A 63 64.411 -4.441 -3.400 1.00 1.00 N ATOM 916 CA ASP A 63 63.816 -5.493 -2.529 1.00 1.00 C ATOM 917 C ASP A 63 64.190 -5.198 -1.077 1.00 1.00 C ATOM 918 O ASP A 63 63.636 -5.757 -0.151 1.00 1.00 O ATOM 919 CB ASP A 63 64.366 -6.863 -2.933 1.00 1.00 C ATOM 920 CG ASP A 63 63.769 -7.276 -4.280 1.00 1.00 C ATOM 921 OD1 ASP A 63 62.570 -7.498 -4.331 1.00 1.00 O ATOM 922 OD2 ASP A 63 64.520 -7.363 -5.237 1.00 1.00 O ATOM 0 H ASP A 63 64.937 -4.785 -4.203 1.00 1.00 H new ATOM 0 HA ASP A 63 62.732 -5.497 -2.639 1.00 1.00 H new ATOM 0 HB2 ASP A 63 65.453 -6.824 -3.002 1.00 1.00 H new ATOM 0 HB3 ASP A 63 64.121 -7.604 -2.172 1.00 1.00 H new ATOM 927 N ILE A 64 65.130 -4.312 -0.880 1.00 1.00 N ATOM 928 CA ILE A 64 65.563 -3.953 0.499 1.00 1.00 C ATOM 929 C ILE A 64 65.055 -2.545 0.835 1.00 1.00 C ATOM 930 O ILE A 64 63.922 -2.365 1.227 1.00 1.00 O ATOM 931 CB ILE A 64 67.092 -3.987 0.563 1.00 1.00 C ATOM 932 CG1 ILE A 64 67.560 -3.353 1.875 1.00 1.00 C ATOM 933 CG2 ILE A 64 67.671 -3.202 -0.616 1.00 1.00 C ATOM 934 CD1 ILE A 64 66.888 -4.062 3.053 1.00 1.00 C ATOM 0 H ILE A 64 65.621 -3.817 -1.625 1.00 1.00 H new ATOM 0 HA ILE A 64 65.155 -4.662 1.219 1.00 1.00 H new ATOM 0 HB ILE A 64 67.435 -5.021 0.514 1.00 1.00 H new ATOM 0 HG12 ILE A 64 68.644 -3.429 1.962 1.00 1.00 H new ATOM 0 HG13 ILE A 64 67.313 -2.291 1.887 1.00 1.00 H new ATOM 0 HG21 ILE A 64 68.760 -3.227 -0.570 1.00 1.00 H new ATOM 0 HG22 ILE A 64 67.337 -3.651 -1.551 1.00 1.00 H new ATOM 0 HG23 ILE A 64 67.329 -2.168 -0.568 1.00 1.00 H new ATOM 0 HD11 ILE A 64 67.221 -3.611 3.987 1.00 1.00 H new ATOM 0 HD12 ILE A 64 65.806 -3.963 2.968 1.00 1.00 H new ATOM 0 HD13 ILE A 64 67.158 -5.118 3.044 1.00 1.00 H new ATOM 946 N THR A 65 65.903 -1.559 0.680 1.00 1.00 N ATOM 947 CA THR A 65 65.536 -0.138 0.978 1.00 1.00 C ATOM 948 C THR A 65 66.790 0.571 1.504 1.00 1.00 C ATOM 949 O THR A 65 67.086 1.691 1.135 1.00 1.00 O ATOM 950 CB THR A 65 64.416 -0.066 2.031 1.00 1.00 C ATOM 951 OG1 THR A 65 63.168 -0.344 1.412 1.00 1.00 O ATOM 952 CG2 THR A 65 64.381 1.334 2.647 1.00 1.00 C ATOM 0 H THR A 65 66.860 -1.683 0.350 1.00 1.00 H new ATOM 0 HA THR A 65 65.169 0.343 0.071 1.00 1.00 H new ATOM 0 HB THR A 65 64.606 -0.800 2.814 1.00 1.00 H new ATOM 0 HG1 THR A 65 63.134 -1.289 1.154 1.00 1.00 H new ATOM 0 HG21 THR A 65 63.587 1.384 3.393 1.00 1.00 H new ATOM 0 HG22 THR A 65 65.339 1.547 3.122 1.00 1.00 H new ATOM 0 HG23 THR A 65 64.192 2.070 1.866 1.00 1.00 H new ATOM 960 N VAL A 66 67.535 -0.087 2.356 1.00 1.00 N ATOM 961 CA VAL A 66 68.783 0.520 2.905 1.00 1.00 C ATOM 962 C VAL A 66 69.893 -0.543 2.946 1.00 1.00 C ATOM 963 O VAL A 66 70.734 -0.606 2.071 1.00 1.00 O ATOM 964 CB VAL A 66 68.519 1.047 4.322 1.00 1.00 C ATOM 965 CG1 VAL A 66 67.911 2.448 4.241 1.00 1.00 C ATOM 966 CG2 VAL A 66 67.544 0.111 5.039 1.00 1.00 C ATOM 0 H VAL A 66 67.329 -1.026 2.697 1.00 1.00 H new ATOM 0 HA VAL A 66 69.097 1.347 2.267 1.00 1.00 H new ATOM 0 HB VAL A 66 69.458 1.090 4.874 1.00 1.00 H new ATOM 0 HG11 VAL A 66 67.724 2.822 5.248 1.00 1.00 H new ATOM 0 HG12 VAL A 66 68.603 3.116 3.729 1.00 1.00 H new ATOM 0 HG13 VAL A 66 66.972 2.406 3.689 1.00 1.00 H new ATOM 0 HG21 VAL A 66 67.355 0.484 6.046 1.00 1.00 H new ATOM 0 HG22 VAL A 66 66.606 0.070 4.486 1.00 1.00 H new ATOM 0 HG23 VAL A 66 67.975 -0.888 5.097 1.00 1.00 H new ATOM 976 N ILE A 67 69.902 -1.376 3.958 1.00 1.00 N ATOM 977 CA ILE A 67 70.957 -2.435 4.064 1.00 1.00 C ATOM 978 C ILE A 67 70.334 -3.814 3.805 1.00 1.00 C ATOM 979 O ILE A 67 69.699 -4.395 4.662 1.00 1.00 O ATOM 980 CB ILE A 67 71.580 -2.409 5.471 1.00 1.00 C ATOM 981 CG1 ILE A 67 72.615 -1.284 5.548 1.00 1.00 C ATOM 982 CG2 ILE A 67 72.263 -3.748 5.753 1.00 1.00 C ATOM 983 CD1 ILE A 67 71.899 0.067 5.579 1.00 1.00 C ATOM 0 H ILE A 67 69.222 -1.369 4.718 1.00 1.00 H new ATOM 0 HA ILE A 67 71.732 -2.243 3.322 1.00 1.00 H new ATOM 0 HB ILE A 67 70.798 -2.238 6.211 1.00 1.00 H new ATOM 0 HG12 ILE A 67 73.230 -1.402 6.440 1.00 1.00 H new ATOM 0 HG13 ILE A 67 73.285 -1.333 4.690 1.00 1.00 H new ATOM 0 HG21 ILE A 67 72.704 -3.729 6.750 1.00 1.00 H new ATOM 0 HG22 ILE A 67 71.528 -4.551 5.697 1.00 1.00 H new ATOM 0 HG23 ILE A 67 73.045 -3.920 5.014 1.00 1.00 H new ATOM 0 HD11 ILE A 67 72.636 0.868 5.634 1.00 1.00 H new ATOM 0 HD12 ILE A 67 71.303 0.184 4.674 1.00 1.00 H new ATOM 0 HD13 ILE A 67 71.247 0.113 6.451 1.00 1.00 H new ATOM 995 N CYS A 68 70.512 -4.332 2.621 1.00 1.00 N ATOM 996 CA CYS A 68 69.939 -5.662 2.274 1.00 1.00 C ATOM 997 C CYS A 68 70.590 -6.745 3.144 1.00 1.00 C ATOM 998 O CYS A 68 71.675 -6.565 3.661 1.00 1.00 O ATOM 999 CB CYS A 68 70.212 -5.951 0.795 1.00 1.00 C ATOM 1000 SG CYS A 68 70.392 -4.387 -0.099 1.00 1.00 S ATOM 0 H CYS A 68 71.037 -3.884 1.870 1.00 1.00 H new ATOM 0 HA CYS A 68 68.864 -5.660 2.454 1.00 1.00 H new ATOM 0 HB2 CYS A 68 71.118 -6.549 0.691 1.00 1.00 H new ATOM 0 HB3 CYS A 68 69.395 -6.534 0.370 1.00 1.00 H new ATOM 0 HG CYS A 68 70.826 -4.622 -1.302 1.00 1.00 H new ATOM 1005 N PRO A 69 69.918 -7.859 3.322 1.00 1.00 N ATOM 1006 CA PRO A 69 70.425 -8.984 4.163 1.00 1.00 C ATOM 1007 C PRO A 69 71.530 -9.807 3.486 1.00 1.00 C ATOM 1008 O PRO A 69 72.372 -10.377 4.150 1.00 1.00 O ATOM 1009 CB PRO A 69 69.181 -9.845 4.391 1.00 1.00 C ATOM 1010 CG PRO A 69 68.325 -9.605 3.192 1.00 1.00 C ATOM 1011 CD PRO A 69 68.602 -8.168 2.738 1.00 1.00 C ATOM 0 HA PRO A 69 70.888 -8.614 5.078 1.00 1.00 H new ATOM 0 HB2 PRO A 69 69.442 -10.899 4.486 1.00 1.00 H new ATOM 0 HB3 PRO A 69 68.666 -9.560 5.308 1.00 1.00 H new ATOM 0 HG2 PRO A 69 68.561 -10.314 2.399 1.00 1.00 H new ATOM 0 HG3 PRO A 69 67.271 -9.738 3.435 1.00 1.00 H new ATOM 0 HD2 PRO A 69 68.619 -8.089 1.651 1.00 1.00 H new ATOM 0 HD3 PRO A 69 67.835 -7.481 3.096 1.00 1.00 H new ATOM 1019 N TRP A 70 71.542 -9.890 2.181 1.00 1.00 N ATOM 1020 CA TRP A 70 72.610 -10.696 1.522 1.00 1.00 C ATOM 1021 C TRP A 70 73.955 -9.988 1.695 1.00 1.00 C ATOM 1022 O TRP A 70 74.946 -10.362 1.099 1.00 1.00 O ATOM 1023 CB TRP A 70 72.305 -10.891 0.028 1.00 1.00 C ATOM 1024 CG TRP A 70 71.528 -9.722 -0.485 1.00 1.00 C ATOM 1025 CD1 TRP A 70 72.040 -8.493 -0.724 1.00 1.00 C ATOM 1026 CD2 TRP A 70 70.112 -9.648 -0.827 1.00 1.00 C ATOM 1027 NE1 TRP A 70 71.032 -7.669 -1.189 1.00 1.00 N ATOM 1028 CE2 TRP A 70 69.825 -8.334 -1.270 1.00 1.00 C ATOM 1029 CE3 TRP A 70 69.062 -10.582 -0.795 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 68.538 -7.963 -1.669 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 67.769 -10.212 -1.194 1.00 1.00 C ATOM 1032 CH2 TRP A 70 67.507 -8.907 -1.630 1.00 1.00 C ATOM 0 H TRP A 70 70.872 -9.444 1.554 1.00 1.00 H new ATOM 0 HA TRP A 70 72.650 -11.680 1.990 1.00 1.00 H new ATOM 0 HB2 TRP A 70 73.234 -10.996 -0.532 1.00 1.00 H new ATOM 0 HB3 TRP A 70 71.738 -11.810 -0.120 1.00 1.00 H new ATOM 0 HD1 TRP A 70 73.070 -8.202 -0.576 1.00 1.00 H new ATOM 0 HE1 TRP A 70 71.164 -6.690 -1.441 1.00 1.00 H new ATOM 0 HE3 TRP A 70 69.252 -11.591 -0.461 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 68.341 -6.956 -2.005 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 66.970 -10.938 -1.165 1.00 1.00 H new ATOM 0 HH2 TRP A 70 66.509 -8.630 -1.936 1.00 1.00 H new ATOM 1043 N GLU A 71 73.997 -8.975 2.519 1.00 1.00 N ATOM 1044 CA GLU A 71 75.274 -8.242 2.750 1.00 1.00 C ATOM 1045 C GLU A 71 75.361 -7.837 4.224 1.00 1.00 C ATOM 1046 O GLU A 71 76.045 -6.899 4.581 1.00 1.00 O ATOM 1047 CB GLU A 71 75.311 -6.985 1.875 1.00 1.00 C ATOM 1048 CG GLU A 71 75.712 -7.365 0.448 1.00 1.00 C ATOM 1049 CD GLU A 71 77.235 -7.475 0.357 1.00 1.00 C ATOM 1050 OE1 GLU A 71 77.837 -7.900 1.329 1.00 1.00 O ATOM 1051 OE2 GLU A 71 77.773 -7.133 -0.683 1.00 1.00 O ATOM 0 H GLU A 71 73.197 -8.623 3.044 1.00 1.00 H new ATOM 0 HA GLU A 71 76.116 -8.885 2.493 1.00 1.00 H new ATOM 0 HB2 GLU A 71 74.334 -6.502 1.873 1.00 1.00 H new ATOM 0 HB3 GLU A 71 76.021 -6.266 2.284 1.00 1.00 H new ATOM 0 HG2 GLU A 71 75.251 -8.313 0.170 1.00 1.00 H new ATOM 0 HG3 GLU A 71 75.348 -6.615 -0.255 1.00 1.00 H new ATOM 1058 N ALA A 72 74.672 -8.539 5.082 1.00 1.00 N ATOM 1059 CA ALA A 72 74.714 -8.196 6.532 1.00 1.00 C ATOM 1060 C ALA A 72 76.091 -8.547 7.098 1.00 1.00 C ATOM 1061 O ALA A 72 76.219 -9.370 7.982 1.00 1.00 O ATOM 1062 CB ALA A 72 73.640 -8.993 7.275 1.00 1.00 C ATOM 0 H ALA A 72 74.082 -9.335 4.841 1.00 1.00 H new ATOM 0 HA ALA A 72 74.529 -7.129 6.659 1.00 1.00 H new ATOM 0 HB1 ALA A 72 73.670 -8.743 8.336 1.00 1.00 H new ATOM 0 HB2 ALA A 72 72.658 -8.745 6.871 1.00 1.00 H new ATOM 0 HB3 ALA A 72 73.826 -10.060 7.148 1.00 1.00 H new ATOM 1068 N CYS A 73 77.124 -7.931 6.592 1.00 1.00 N ATOM 1069 CA CYS A 73 78.493 -8.231 7.097 1.00 1.00 C ATOM 1070 C CYS A 73 78.737 -7.469 8.401 1.00 1.00 C ATOM 1071 O CYS A 73 79.588 -7.829 9.190 1.00 1.00 O ATOM 1072 CB CYS A 73 79.526 -7.807 6.048 1.00 1.00 C ATOM 1073 SG CYS A 73 78.795 -7.935 4.397 1.00 1.00 S ATOM 0 H CYS A 73 77.079 -7.232 5.850 1.00 1.00 H new ATOM 0 HA CYS A 73 78.586 -9.301 7.285 1.00 1.00 H new ATOM 0 HB2 CYS A 73 79.851 -6.784 6.235 1.00 1.00 H new ATOM 0 HB3 CYS A 73 80.411 -8.440 6.116 1.00 1.00 H new ATOM 0 HG CYS A 73 77.802 -7.103 4.297 1.00 1.00 H new ATOM 1078 N ASN A 74 77.997 -6.419 8.639 1.00 1.00 N ATOM 1079 CA ASN A 74 78.194 -5.644 9.897 1.00 1.00 C ATOM 1080 C ASN A 74 77.074 -4.611 10.051 1.00 1.00 C ATOM 1081 O ASN A 74 76.134 -4.579 9.283 1.00 1.00 O ATOM 1082 CB ASN A 74 79.547 -4.929 9.849 1.00 1.00 C ATOM 1083 CG ASN A 74 79.502 -3.822 8.794 1.00 1.00 C ATOM 1084 OD1 ASN A 74 79.015 -4.028 7.701 1.00 1.00 O ATOM 1085 ND2 ASN A 74 79.994 -2.647 9.078 1.00 1.00 N ATOM 0 H ASN A 74 77.268 -6.066 8.019 1.00 1.00 H new ATOM 0 HA ASN A 74 78.172 -6.326 10.747 1.00 1.00 H new ATOM 0 HB2 ASN A 74 79.782 -4.506 10.826 1.00 1.00 H new ATOM 0 HB3 ASN A 74 80.338 -5.640 9.612 1.00 1.00 H new ATOM 0 HD21 ASN A 74 79.969 -1.902 8.382 1.00 1.00 H new ATOM 0 HD22 ASN A 74 80.403 -2.474 9.996 1.00 1.00 H new ATOM 1092 N HIS A 75 77.171 -3.767 11.044 1.00 1.00 N ATOM 1093 CA HIS A 75 76.118 -2.731 11.260 1.00 1.00 C ATOM 1094 C HIS A 75 76.575 -1.407 10.639 1.00 1.00 C ATOM 1095 O HIS A 75 75.773 -0.581 10.252 1.00 1.00 O ATOM 1096 CB HIS A 75 75.899 -2.547 12.769 1.00 1.00 C ATOM 1097 CG HIS A 75 74.464 -2.178 13.028 1.00 1.00 C ATOM 1098 ND1 HIS A 75 74.109 -1.136 13.872 1.00 1.00 N ATOM 1099 CD2 HIS A 75 73.283 -2.702 12.561 1.00 1.00 C ATOM 1100 CE1 HIS A 75 72.766 -1.065 13.889 1.00 1.00 C ATOM 1101 NE2 HIS A 75 72.216 -1.996 13.108 1.00 1.00 N ATOM 0 H HIS A 75 77.937 -3.750 11.717 1.00 1.00 H new ATOM 0 HA HIS A 75 75.185 -3.045 10.791 1.00 1.00 H new ATOM 0 HB2 HIS A 75 76.150 -3.466 13.298 1.00 1.00 H new ATOM 0 HB3 HIS A 75 76.560 -1.769 13.151 1.00 1.00 H new ATOM 0 HD2 HIS A 75 73.196 -3.532 11.876 1.00 1.00 H new ATOM 0 HE1 HIS A 75 72.203 -0.344 14.463 1.00 1.00 H new ATOM 0 HE2 HIS A 75 71.222 -2.157 12.946 1.00 1.00 H new ATOM 1110 N CYS A 76 77.861 -1.206 10.546 1.00 1.00 N ATOM 1111 CA CYS A 76 78.396 0.054 9.955 1.00 1.00 C ATOM 1112 C CYS A 76 77.801 1.264 10.681 1.00 1.00 C ATOM 1113 O CYS A 76 78.099 2.398 10.360 1.00 1.00 O ATOM 1114 CB CYS A 76 78.046 0.113 8.463 1.00 1.00 C ATOM 1115 SG CYS A 76 76.469 0.974 8.240 1.00 1.00 S ATOM 0 H CYS A 76 78.572 -1.868 10.858 1.00 1.00 H new ATOM 0 HA CYS A 76 79.480 0.072 10.069 1.00 1.00 H new ATOM 0 HB2 CYS A 76 78.834 0.629 7.915 1.00 1.00 H new ATOM 0 HB3 CYS A 76 77.982 -0.895 8.054 1.00 1.00 H new ATOM 0 HG CYS A 76 75.573 0.448 9.021 1.00 1.00 H new ATOM 1120 N GLU A 77 76.977 1.040 11.668 1.00 1.00 N ATOM 1121 CA GLU A 77 76.391 2.190 12.416 1.00 1.00 C ATOM 1122 C GLU A 77 77.487 2.822 13.276 1.00 1.00 C ATOM 1123 O GLU A 77 77.752 4.006 13.196 1.00 1.00 O ATOM 1124 CB GLU A 77 75.255 1.699 13.317 1.00 1.00 C ATOM 1125 CG GLU A 77 74.693 2.876 14.117 1.00 1.00 C ATOM 1126 CD GLU A 77 73.421 2.438 14.845 1.00 1.00 C ATOM 1127 OE1 GLU A 77 72.377 2.419 14.213 1.00 1.00 O ATOM 1128 OE2 GLU A 77 73.512 2.130 16.022 1.00 1.00 O ATOM 0 H GLU A 77 76.685 0.116 11.988 1.00 1.00 H new ATOM 0 HA GLU A 77 75.994 2.923 11.714 1.00 1.00 H new ATOM 0 HB2 GLU A 77 74.468 1.247 12.714 1.00 1.00 H new ATOM 0 HB3 GLU A 77 75.621 0.927 13.994 1.00 1.00 H new ATOM 0 HG2 GLU A 77 75.433 3.227 14.836 1.00 1.00 H new ATOM 0 HG3 GLU A 77 74.474 3.711 13.451 1.00 1.00 H new ATOM 1135 N LEU A 78 78.138 2.030 14.087 1.00 1.00 N ATOM 1136 CA LEU A 78 79.233 2.560 14.947 1.00 1.00 C ATOM 1137 C LEU A 78 80.569 2.243 14.273 1.00 1.00 C ATOM 1138 O LEU A 78 81.537 1.884 14.914 1.00 1.00 O ATOM 1139 CB LEU A 78 79.173 1.883 16.320 1.00 1.00 C ATOM 1140 CG LEU A 78 80.057 2.644 17.310 1.00 1.00 C ATOM 1141 CD1 LEU A 78 79.287 3.844 17.864 1.00 1.00 C ATOM 1142 CD2 LEU A 78 80.448 1.715 18.461 1.00 1.00 C ATOM 0 H LEU A 78 77.955 1.032 14.190 1.00 1.00 H new ATOM 0 HA LEU A 78 79.127 3.637 15.077 1.00 1.00 H new ATOM 0 HB2 LEU A 78 78.144 1.860 16.680 1.00 1.00 H new ATOM 0 HB3 LEU A 78 79.507 0.848 16.241 1.00 1.00 H new ATOM 0 HG LEU A 78 80.956 2.992 16.801 1.00 1.00 H new ATOM 0 HD11 LEU A 78 79.917 4.386 18.569 1.00 1.00 H new ATOM 0 HD12 LEU A 78 79.006 4.506 17.045 1.00 1.00 H new ATOM 0 HD13 LEU A 78 78.388 3.496 18.373 1.00 1.00 H new ATOM 0 HD21 LEU A 78 81.078 2.256 19.167 1.00 1.00 H new ATOM 0 HD22 LEU A 78 79.549 1.367 18.969 1.00 1.00 H new ATOM 0 HD23 LEU A 78 80.996 0.859 18.068 1.00 1.00 H new