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 31:sc= 0.758 USER MOD Single : A 62 THR OG1 : rot 56:sc= -1.5! USER MOD Single : A 65 THR OG1 : rot 94:sc= -1.48! USER MOD Single : A 68 CYS SG : rot 180:sc= -4.07! USER MOD Single : A 73 CYS SG : rot 180:sc= -1.18! USER MOD Single : A 74 ASN : amide:sc= -2.94! C(o=-2.9!,f=-2.9!) USER MOD Single : A 75 HIS : no HD1:sc= 0.0991 K(o=0.099,f=-3.1!) USER MOD Single : A 76 CYS SG : rot 25:sc= 0.757 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 72.229 5.846 -11.298 1.00 1.00 N ATOM 878 CA GLY A 59 72.268 7.114 -10.512 1.00 1.00 C ATOM 879 C GLY A 59 72.252 6.780 -9.022 1.00 1.00 C ATOM 880 O GLY A 59 72.961 7.374 -8.235 1.00 1.00 O ATOM 0 HA2 GLY A 59 73.164 7.683 -10.760 1.00 1.00 H new ATOM 0 HA3 GLY A 59 71.413 7.740 -10.766 1.00 1.00 H new ATOM 884 N CYS A 60 71.452 5.827 -8.627 1.00 1.00 N ATOM 885 CA CYS A 60 71.400 5.453 -7.186 1.00 1.00 C ATOM 886 C CYS A 60 70.880 4.020 -7.048 1.00 1.00 C ATOM 887 O CYS A 60 71.014 3.399 -6.012 1.00 1.00 O ATOM 888 CB CYS A 60 70.471 6.417 -6.441 1.00 1.00 C ATOM 889 SG CYS A 60 71.425 7.836 -5.847 1.00 1.00 S ATOM 0 H CYS A 60 70.834 5.293 -9.238 1.00 1.00 H new ATOM 0 HA CYS A 60 72.400 5.514 -6.757 1.00 1.00 H new ATOM 0 HB2 CYS A 60 69.672 6.753 -7.102 1.00 1.00 H new ATOM 0 HB3 CYS A 60 69.997 5.907 -5.602 1.00 1.00 H new ATOM 0 HG CYS A 60 72.415 8.063 -6.658 1.00 1.00 H new ATOM 894 N GLY A 61 70.295 3.483 -8.086 1.00 1.00 N ATOM 895 CA GLY A 61 69.780 2.084 -8.006 1.00 1.00 C ATOM 896 C GLY A 61 70.864 1.188 -7.405 1.00 1.00 C ATOM 897 O GLY A 61 70.644 0.499 -6.429 1.00 1.00 O ATOM 0 H GLY A 61 70.152 3.950 -8.982 1.00 1.00 H new ATOM 0 HA2 GLY A 61 68.880 2.049 -7.393 1.00 1.00 H new ATOM 0 HA3 GLY A 61 69.504 1.727 -8.998 1.00 1.00 H new ATOM 901 N THR A 62 72.037 1.202 -7.976 1.00 1.00 N ATOM 902 CA THR A 62 73.143 0.363 -7.432 1.00 1.00 C ATOM 903 C THR A 62 72.656 -1.075 -7.238 1.00 1.00 C ATOM 904 O THR A 62 72.346 -1.492 -6.139 1.00 1.00 O ATOM 905 CB THR A 62 73.598 0.941 -6.086 1.00 1.00 C ATOM 906 OG1 THR A 62 72.488 1.537 -5.430 1.00 1.00 O ATOM 907 CG2 THR A 62 74.682 1.995 -6.321 1.00 1.00 C ATOM 0 H THR A 62 72.278 1.758 -8.796 1.00 1.00 H new ATOM 0 HA THR A 62 73.979 0.363 -8.132 1.00 1.00 H new ATOM 0 HB THR A 62 74.002 0.142 -5.464 1.00 1.00 H new ATOM 0 HG1 THR A 62 71.773 0.875 -5.330 1.00 1.00 H new ATOM 0 HG21 THR A 62 75.004 2.405 -5.364 1.00 1.00 H new ATOM 0 HG22 THR A 62 75.533 1.536 -6.824 1.00 1.00 H new ATOM 0 HG23 THR A 62 74.282 2.796 -6.943 1.00 1.00 H new ATOM 915 N ASP A 63 72.593 -1.839 -8.294 1.00 1.00 N ATOM 916 CA ASP A 63 72.135 -3.250 -8.163 1.00 1.00 C ATOM 917 C ASP A 63 73.150 -4.035 -7.330 1.00 1.00 C ATOM 918 O ASP A 63 72.792 -4.789 -6.448 1.00 1.00 O ATOM 919 CB ASP A 63 72.018 -3.886 -9.550 1.00 1.00 C ATOM 920 CG ASP A 63 70.910 -3.189 -10.341 1.00 1.00 C ATOM 921 OD1 ASP A 63 69.776 -3.223 -9.891 1.00 1.00 O ATOM 922 OD2 ASP A 63 71.213 -2.633 -11.384 1.00 1.00 O ATOM 0 H ASP A 63 72.839 -1.547 -9.240 1.00 1.00 H new ATOM 0 HA ASP A 63 71.161 -3.270 -7.673 1.00 1.00 H new ATOM 0 HB2 ASP A 63 72.966 -3.802 -10.081 1.00 1.00 H new ATOM 0 HB3 ASP A 63 71.798 -4.950 -9.456 1.00 1.00 H new ATOM 927 N ILE A 64 74.418 -3.856 -7.601 1.00 1.00 N ATOM 928 CA ILE A 64 75.465 -4.584 -6.824 1.00 1.00 C ATOM 929 C ILE A 64 76.364 -3.570 -6.124 1.00 1.00 C ATOM 930 O ILE A 64 76.340 -3.424 -4.920 1.00 1.00 O ATOM 931 CB ILE A 64 76.324 -5.428 -7.768 1.00 1.00 C ATOM 932 CG1 ILE A 64 75.415 -6.248 -8.686 1.00 1.00 C ATOM 933 CG2 ILE A 64 77.206 -6.373 -6.949 1.00 1.00 C ATOM 934 CD1 ILE A 64 76.270 -7.027 -9.688 1.00 1.00 C ATOM 0 H ILE A 64 74.773 -3.236 -8.329 1.00 1.00 H new ATOM 0 HA ILE A 64 74.980 -5.231 -6.093 1.00 1.00 H new ATOM 0 HB ILE A 64 76.954 -4.773 -8.369 1.00 1.00 H new ATOM 0 HG12 ILE A 64 74.810 -6.936 -8.096 1.00 1.00 H new ATOM 0 HG13 ILE A 64 74.725 -5.590 -9.215 1.00 1.00 H new ATOM 0 HG21 ILE A 64 77.818 -6.974 -7.622 1.00 1.00 H new ATOM 0 HG22 ILE A 64 77.853 -5.790 -6.293 1.00 1.00 H new ATOM 0 HG23 ILE A 64 76.576 -7.029 -6.348 1.00 1.00 H new ATOM 0 HD11 ILE A 64 75.623 -7.611 -10.342 1.00 1.00 H new ATOM 0 HD12 ILE A 64 76.856 -6.329 -10.286 1.00 1.00 H new ATOM 0 HD13 ILE A 64 76.942 -7.696 -9.150 1.00 1.00 H new ATOM 946 N THR A 65 77.161 -2.872 -6.880 1.00 1.00 N ATOM 947 CA THR A 65 78.075 -1.863 -6.284 1.00 1.00 C ATOM 948 C THR A 65 79.275 -2.570 -5.654 1.00 1.00 C ATOM 949 O THR A 65 79.495 -2.505 -4.462 1.00 1.00 O ATOM 950 CB THR A 65 77.333 -1.041 -5.223 1.00 1.00 C ATOM 951 OG1 THR A 65 75.952 -0.983 -5.552 1.00 1.00 O ATOM 952 CG2 THR A 65 77.909 0.376 -5.177 1.00 1.00 C ATOM 0 H THR A 65 77.219 -2.958 -7.895 1.00 1.00 H new ATOM 0 HA THR A 65 78.424 -1.189 -7.066 1.00 1.00 H new ATOM 0 HB THR A 65 77.455 -1.511 -4.247 1.00 1.00 H new ATOM 0 HG1 THR A 65 75.476 -1.705 -5.092 1.00 1.00 H new ATOM 0 HG21 THR A 65 77.381 0.959 -4.423 1.00 1.00 H new ATOM 0 HG22 THR A 65 78.968 0.330 -4.924 1.00 1.00 H new ATOM 0 HG23 THR A 65 77.789 0.849 -6.151 1.00 1.00 H new ATOM 960 N VAL A 66 80.056 -3.232 -6.459 1.00 1.00 N ATOM 961 CA VAL A 66 81.262 -3.938 -5.940 1.00 1.00 C ATOM 962 C VAL A 66 80.870 -5.137 -5.079 1.00 1.00 C ATOM 963 O VAL A 66 81.027 -6.271 -5.485 1.00 1.00 O ATOM 964 CB VAL A 66 82.116 -2.967 -5.113 1.00 1.00 C ATOM 965 CG1 VAL A 66 83.496 -3.581 -4.868 1.00 1.00 C ATOM 966 CG2 VAL A 66 82.273 -1.651 -5.877 1.00 1.00 C ATOM 0 H VAL A 66 79.910 -3.316 -7.465 1.00 1.00 H new ATOM 0 HA VAL A 66 81.837 -4.301 -6.792 1.00 1.00 H new ATOM 0 HB VAL A 66 81.628 -2.778 -4.157 1.00 1.00 H new ATOM 0 HG11 VAL A 66 84.102 -2.891 -4.281 1.00 1.00 H new ATOM 0 HG12 VAL A 66 83.385 -4.520 -4.325 1.00 1.00 H new ATOM 0 HG13 VAL A 66 83.985 -3.770 -5.824 1.00 1.00 H new ATOM 0 HG21 VAL A 66 82.879 -0.960 -5.291 1.00 1.00 H new ATOM 0 HG22 VAL A 66 82.761 -1.841 -6.833 1.00 1.00 H new ATOM 0 HG23 VAL A 66 81.291 -1.213 -6.052 1.00 1.00 H new ATOM 976 N ILE A 67 80.394 -4.909 -3.884 1.00 1.00 N ATOM 977 CA ILE A 67 80.037 -6.063 -3.005 1.00 1.00 C ATOM 978 C ILE A 67 78.694 -5.837 -2.307 1.00 1.00 C ATOM 979 O ILE A 67 78.577 -5.061 -1.380 1.00 1.00 O ATOM 980 CB ILE A 67 81.145 -6.249 -1.959 1.00 1.00 C ATOM 981 CG1 ILE A 67 82.392 -6.821 -2.636 1.00 1.00 C ATOM 982 CG2 ILE A 67 80.667 -7.215 -0.874 1.00 1.00 C ATOM 983 CD1 ILE A 67 82.072 -8.201 -3.214 1.00 1.00 C ATOM 0 H ILE A 67 80.238 -3.985 -3.481 1.00 1.00 H new ATOM 0 HA ILE A 67 79.944 -6.958 -3.620 1.00 1.00 H new ATOM 0 HB ILE A 67 81.384 -5.286 -1.508 1.00 1.00 H new ATOM 0 HG12 ILE A 67 82.728 -6.152 -3.428 1.00 1.00 H new ATOM 0 HG13 ILE A 67 83.207 -6.897 -1.916 1.00 1.00 H new ATOM 0 HG21 ILE A 67 81.454 -7.347 -0.132 1.00 1.00 H new ATOM 0 HG22 ILE A 67 79.778 -6.809 -0.392 1.00 1.00 H new ATOM 0 HG23 ILE A 67 80.428 -8.178 -1.324 1.00 1.00 H new ATOM 0 HD11 ILE A 67 82.961 -8.608 -3.696 1.00 1.00 H new ATOM 0 HD12 ILE A 67 81.757 -8.868 -2.411 1.00 1.00 H new ATOM 0 HD13 ILE A 67 81.270 -8.111 -3.947 1.00 1.00 H new ATOM 995 N CYS A 68 77.693 -6.552 -2.735 1.00 1.00 N ATOM 996 CA CYS A 68 76.347 -6.446 -2.100 1.00 1.00 C ATOM 997 C CYS A 68 76.157 -7.638 -1.150 1.00 1.00 C ATOM 998 O CYS A 68 76.623 -8.727 -1.421 1.00 1.00 O ATOM 999 CB CYS A 68 75.275 -6.479 -3.193 1.00 1.00 C ATOM 1000 SG CYS A 68 73.763 -5.691 -2.586 1.00 1.00 S ATOM 0 H CYS A 68 77.749 -7.215 -3.508 1.00 1.00 H new ATOM 0 HA CYS A 68 76.263 -5.514 -1.541 1.00 1.00 H new ATOM 0 HB2 CYS A 68 75.634 -5.963 -4.084 1.00 1.00 H new ATOM 0 HB3 CYS A 68 75.069 -7.509 -3.483 1.00 1.00 H new ATOM 0 HG CYS A 68 72.856 -5.719 -3.516 1.00 1.00 H new ATOM 1005 N PRO A 69 75.495 -7.448 -0.031 1.00 1.00 N ATOM 1006 CA PRO A 69 75.268 -8.524 0.972 1.00 1.00 C ATOM 1007 C PRO A 69 75.165 -9.937 0.378 1.00 1.00 C ATOM 1008 O PRO A 69 75.707 -10.874 0.929 1.00 1.00 O ATOM 1009 CB PRO A 69 73.957 -8.098 1.617 1.00 1.00 C ATOM 1010 CG PRO A 69 74.023 -6.604 1.624 1.00 1.00 C ATOM 1011 CD PRO A 69 74.873 -6.189 0.413 1.00 1.00 C ATOM 0 HA PRO A 69 76.108 -8.614 1.661 1.00 1.00 H new ATOM 0 HB2 PRO A 69 73.098 -8.456 1.049 1.00 1.00 H new ATOM 0 HB3 PRO A 69 73.861 -8.498 2.627 1.00 1.00 H new ATOM 0 HG2 PRO A 69 73.024 -6.173 1.560 1.00 1.00 H new ATOM 0 HG3 PRO A 69 74.468 -6.241 2.551 1.00 1.00 H new ATOM 0 HD2 PRO A 69 74.260 -5.747 -0.373 1.00 1.00 H new ATOM 0 HD3 PRO A 69 75.623 -5.447 0.687 1.00 1.00 H new ATOM 1019 N TRP A 70 74.483 -10.125 -0.725 1.00 1.00 N ATOM 1020 CA TRP A 70 74.394 -11.511 -1.276 1.00 1.00 C ATOM 1021 C TRP A 70 75.795 -11.991 -1.666 1.00 1.00 C ATOM 1022 O TRP A 70 75.974 -13.072 -2.192 1.00 1.00 O ATOM 1023 CB TRP A 70 73.439 -11.582 -2.479 1.00 1.00 C ATOM 1024 CG TRP A 70 73.707 -10.447 -3.415 1.00 1.00 C ATOM 1025 CD1 TRP A 70 74.935 -10.042 -3.812 1.00 1.00 C ATOM 1026 CD2 TRP A 70 72.752 -9.567 -4.075 1.00 1.00 C ATOM 1027 NE1 TRP A 70 74.796 -8.970 -4.674 1.00 1.00 N ATOM 1028 CE2 TRP A 70 73.470 -8.639 -4.869 1.00 1.00 C ATOM 1029 CE3 TRP A 70 71.349 -9.483 -4.065 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 72.816 -7.662 -5.624 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 70.689 -8.504 -4.822 1.00 1.00 C ATOM 1032 CH2 TRP A 70 71.419 -7.596 -5.600 1.00 1.00 C ATOM 0 H TRP A 70 73.997 -9.401 -1.255 1.00 1.00 H new ATOM 0 HA TRP A 70 73.987 -12.166 -0.506 1.00 1.00 H new ATOM 0 HB2 TRP A 70 73.567 -12.531 -3.000 1.00 1.00 H new ATOM 0 HB3 TRP A 70 72.405 -11.544 -2.135 1.00 1.00 H new ATOM 0 HD1 TRP A 70 75.872 -10.484 -3.506 1.00 1.00 H new ATOM 0 HE1 TRP A 70 75.578 -8.483 -5.112 1.00 1.00 H new ATOM 0 HE3 TRP A 70 70.775 -10.178 -3.470 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 73.384 -6.964 -6.221 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 69.610 -8.450 -4.805 1.00 1.00 H new ATOM 0 HH2 TRP A 70 70.903 -6.846 -6.181 1.00 1.00 H new ATOM 1043 N GLU A 71 76.789 -11.196 -1.381 1.00 1.00 N ATOM 1044 CA GLU A 71 78.197 -11.579 -1.690 1.00 1.00 C ATOM 1045 C GLU A 71 79.112 -10.769 -0.771 1.00 1.00 C ATOM 1046 O GLU A 71 79.897 -9.959 -1.217 1.00 1.00 O ATOM 1047 CB GLU A 71 78.527 -11.260 -3.154 1.00 1.00 C ATOM 1048 CG GLU A 71 77.958 -12.354 -4.060 1.00 1.00 C ATOM 1049 CD GLU A 71 78.597 -12.253 -5.446 1.00 1.00 C ATOM 1050 OE1 GLU A 71 79.815 -12.238 -5.515 1.00 1.00 O ATOM 1051 OE2 GLU A 71 77.858 -12.193 -6.415 1.00 1.00 O ATOM 0 H GLU A 71 76.684 -10.282 -0.940 1.00 1.00 H new ATOM 0 HA GLU A 71 78.337 -12.648 -1.533 1.00 1.00 H new ATOM 0 HB2 GLU A 71 78.108 -10.292 -3.429 1.00 1.00 H new ATOM 0 HB3 GLU A 71 79.607 -11.189 -3.287 1.00 1.00 H new ATOM 0 HG2 GLU A 71 78.153 -13.336 -3.629 1.00 1.00 H new ATOM 0 HG3 GLU A 71 76.876 -12.250 -4.138 1.00 1.00 H new ATOM 1058 N ALA A 72 78.993 -10.969 0.513 1.00 1.00 N ATOM 1059 CA ALA A 72 79.827 -10.194 1.477 1.00 1.00 C ATOM 1060 C ALA A 72 81.311 -10.360 1.154 1.00 1.00 C ATOM 1061 O ALA A 72 81.773 -11.433 0.817 1.00 1.00 O ATOM 1062 CB ALA A 72 79.559 -10.700 2.896 1.00 1.00 C ATOM 0 H ALA A 72 78.352 -11.638 0.938 1.00 1.00 H new ATOM 0 HA ALA A 72 79.566 -9.139 1.400 1.00 1.00 H new ATOM 0 HB1 ALA A 72 80.167 -10.136 3.604 1.00 1.00 H new ATOM 0 HB2 ALA A 72 78.504 -10.567 3.137 1.00 1.00 H new ATOM 0 HB3 ALA A 72 79.815 -11.758 2.960 1.00 1.00 H new ATOM 1068 N CYS A 73 82.062 -9.297 1.263 1.00 1.00 N ATOM 1069 CA CYS A 73 83.521 -9.375 0.974 1.00 1.00 C ATOM 1070 C CYS A 73 84.209 -10.191 2.069 1.00 1.00 C ATOM 1071 O CYS A 73 85.048 -11.027 1.800 1.00 1.00 O ATOM 1072 CB CYS A 73 84.111 -7.962 0.942 1.00 1.00 C ATOM 1073 SG CYS A 73 84.236 -7.321 2.630 1.00 1.00 S ATOM 0 H CYS A 73 81.725 -8.375 1.541 1.00 1.00 H new ATOM 0 HA CYS A 73 83.678 -9.855 0.008 1.00 1.00 H new ATOM 0 HB2 CYS A 73 85.095 -7.978 0.474 1.00 1.00 H new ATOM 0 HB3 CYS A 73 83.482 -7.307 0.339 1.00 1.00 H new ATOM 0 HG CYS A 73 84.739 -6.123 2.603 1.00 1.00 H new ATOM 1078 N ASN A 74 83.856 -9.951 3.304 1.00 1.00 N ATOM 1079 CA ASN A 74 84.484 -10.708 4.423 1.00 1.00 C ATOM 1080 C ASN A 74 83.755 -10.375 5.727 1.00 1.00 C ATOM 1081 O ASN A 74 84.268 -9.669 6.572 1.00 1.00 O ATOM 1082 CB ASN A 74 85.961 -10.309 4.547 1.00 1.00 C ATOM 1083 CG ASN A 74 86.814 -11.225 3.667 1.00 1.00 C ATOM 1084 OD1 ASN A 74 86.799 -12.429 3.830 1.00 1.00 O ATOM 1085 ND2 ASN A 74 87.562 -10.702 2.735 1.00 1.00 N ATOM 0 H ASN A 74 83.159 -9.262 3.585 1.00 1.00 H new ATOM 0 HA ASN A 74 84.414 -11.778 4.226 1.00 1.00 H new ATOM 0 HB2 ASN A 74 86.094 -9.270 4.245 1.00 1.00 H new ATOM 0 HB3 ASN A 74 86.282 -10.383 5.586 1.00 1.00 H new ATOM 0 HD21 ASN A 74 88.134 -11.304 2.143 1.00 1.00 H new ATOM 0 HD22 ASN A 74 87.574 -9.691 2.598 1.00 1.00 H new ATOM 1092 N HIS A 75 82.564 -10.878 5.897 1.00 1.00 N ATOM 1093 CA HIS A 75 81.804 -10.591 7.147 1.00 1.00 C ATOM 1094 C HIS A 75 81.548 -9.085 7.255 1.00 1.00 C ATOM 1095 O HIS A 75 81.222 -8.429 6.286 1.00 1.00 O ATOM 1096 CB HIS A 75 82.620 -11.062 8.357 1.00 1.00 C ATOM 1097 CG HIS A 75 81.702 -11.284 9.527 1.00 1.00 C ATOM 1098 ND1 HIS A 75 81.757 -10.499 10.670 1.00 1.00 N ATOM 1099 CD2 HIS A 75 80.700 -12.198 9.747 1.00 1.00 C ATOM 1100 CE1 HIS A 75 80.816 -10.950 11.519 1.00 1.00 C ATOM 1101 NE2 HIS A 75 80.145 -11.982 11.005 1.00 1.00 N ATOM 0 H HIS A 75 82.083 -11.476 5.225 1.00 1.00 H new ATOM 0 HA HIS A 75 80.850 -11.118 7.124 1.00 1.00 H new ATOM 0 HB2 HIS A 75 83.148 -11.984 8.116 1.00 1.00 H new ATOM 0 HB3 HIS A 75 83.376 -10.319 8.611 1.00 1.00 H new ATOM 0 HD2 HIS A 75 80.391 -12.965 9.052 1.00 1.00 H new ATOM 0 HE1 HIS A 75 80.627 -10.529 12.495 1.00 1.00 H new ATOM 0 HE2 HIS A 75 79.385 -12.503 11.442 1.00 1.00 H new ATOM 1110 N CYS A 76 81.694 -8.533 8.429 1.00 1.00 N ATOM 1111 CA CYS A 76 81.461 -7.072 8.606 1.00 1.00 C ATOM 1112 C CYS A 76 82.267 -6.574 9.808 1.00 1.00 C ATOM 1113 O CYS A 76 81.817 -5.741 10.569 1.00 1.00 O ATOM 1114 CB CYS A 76 79.972 -6.819 8.849 1.00 1.00 C ATOM 1115 SG CYS A 76 79.092 -6.836 7.267 1.00 1.00 S ATOM 0 H CYS A 76 81.966 -9.033 9.276 1.00 1.00 H new ATOM 0 HA CYS A 76 81.777 -6.540 7.709 1.00 1.00 H new ATOM 0 HB2 CYS A 76 79.566 -7.583 9.512 1.00 1.00 H new ATOM 0 HB3 CYS A 76 79.831 -5.859 9.345 1.00 1.00 H new ATOM 0 HG CYS A 76 79.759 -7.546 6.407 1.00 1.00 H new ATOM 1120 N GLU A 77 83.454 -7.083 9.982 1.00 1.00 N ATOM 1121 CA GLU A 77 84.292 -6.646 11.133 1.00 1.00 C ATOM 1122 C GLU A 77 84.799 -5.225 10.885 1.00 1.00 C ATOM 1123 O GLU A 77 85.437 -4.948 9.888 1.00 1.00 O ATOM 1124 CB GLU A 77 85.482 -7.594 11.285 1.00 1.00 C ATOM 1125 CG GLU A 77 86.185 -7.320 12.616 1.00 1.00 C ATOM 1126 CD GLU A 77 87.500 -8.100 12.669 1.00 1.00 C ATOM 1127 OE1 GLU A 77 87.492 -9.263 12.299 1.00 1.00 O ATOM 1128 OE2 GLU A 77 88.493 -7.522 13.079 1.00 1.00 O ATOM 0 H GLU A 77 83.881 -7.784 9.376 1.00 1.00 H new ATOM 0 HA GLU A 77 83.695 -6.663 12.045 1.00 1.00 H new ATOM 0 HB2 GLU A 77 85.143 -8.629 11.247 1.00 1.00 H new ATOM 0 HB3 GLU A 77 86.179 -7.456 10.458 1.00 1.00 H new ATOM 0 HG2 GLU A 77 86.378 -6.253 12.724 1.00 1.00 H new ATOM 0 HG3 GLU A 77 85.542 -7.613 13.446 1.00 1.00 H new ATOM 1135 N LEU A 78 84.522 -4.323 11.785 1.00 1.00 N ATOM 1136 CA LEU A 78 84.988 -2.920 11.602 1.00 1.00 C ATOM 1137 C LEU A 78 85.013 -2.218 12.964 1.00 1.00 C ATOM 1138 O LEU A 78 86.060 -1.889 13.486 1.00 1.00 O ATOM 1139 CB LEU A 78 84.027 -2.187 10.652 1.00 1.00 C ATOM 1140 CG LEU A 78 84.828 -1.475 9.560 1.00 1.00 C ATOM 1141 CD1 LEU A 78 83.867 -0.842 8.552 1.00 1.00 C ATOM 1142 CD2 LEU A 78 85.692 -0.383 10.194 1.00 1.00 C ATOM 0 H LEU A 78 83.993 -4.497 12.640 1.00 1.00 H new ATOM 0 HA LEU A 78 85.990 -2.912 11.174 1.00 1.00 H new ATOM 0 HB2 LEU A 78 83.332 -2.897 10.203 1.00 1.00 H new ATOM 0 HB3 LEU A 78 83.430 -1.465 11.209 1.00 1.00 H new ATOM 0 HG LEU A 78 85.467 -2.196 9.049 1.00 1.00 H new ATOM 0 HD11 LEU A 78 84.438 -0.335 7.774 1.00 1.00 H new ATOM 0 HD12 LEU A 78 83.249 -1.619 8.101 1.00 1.00 H new ATOM 0 HD13 LEU A 78 83.228 -0.121 9.062 1.00 1.00 H new ATOM 0 HD21 LEU A 78 86.264 0.125 9.417 1.00 1.00 H new ATOM 0 HD22 LEU A 78 85.052 0.337 10.704 1.00 1.00 H new ATOM 0 HD23 LEU A 78 86.377 -0.833 10.913 1.00 1.00 H new