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 Set 1.1: A 62 THR OG1 : rot 28:sc= 0.555 USER MOD Set 1.2: A 68 CYS SG : rot 180:sc= -2.04! USER MOD Single : A 60 CYS SG : rot 180:sc= -1.75! USER MOD Single : A 65 THR OG1 : rot 180:sc=0.000335 USER MOD Single : A 73 CYS SG : rot 180:sc= -0.0495 USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0.31) USER MOD Single : A 75 HIS : no HD1:sc= -0.012 X(o=-0.012,f=0) USER MOD Single : A 76 CYS SG : rot -54:sc= -0.23 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 74.937 9.604 -3.458 1.00 1.00 N ATOM 878 CA GLY A 59 74.994 10.735 -4.426 1.00 1.00 C ATOM 879 C GLY A 59 73.671 10.825 -5.191 1.00 1.00 C ATOM 880 O GLY A 59 73.495 11.668 -6.048 1.00 1.00 O ATOM 0 HA2 GLY A 59 75.184 11.669 -3.898 1.00 1.00 H new ATOM 0 HA3 GLY A 59 75.819 10.589 -5.123 1.00 1.00 H new ATOM 884 N CYS A 60 72.739 9.962 -4.889 1.00 1.00 N ATOM 885 CA CYS A 60 71.428 9.997 -5.599 1.00 1.00 C ATOM 886 C CYS A 60 70.322 9.532 -4.649 1.00 1.00 C ATOM 887 O CYS A 60 70.438 9.638 -3.444 1.00 1.00 O ATOM 888 CB CYS A 60 71.482 9.068 -6.815 1.00 1.00 C ATOM 889 SG CYS A 60 73.172 9.020 -7.462 1.00 1.00 S ATOM 0 H CYS A 60 72.829 9.234 -4.181 1.00 1.00 H new ATOM 0 HA CYS A 60 71.219 11.015 -5.929 1.00 1.00 H new ATOM 0 HB2 CYS A 60 71.160 8.065 -6.535 1.00 1.00 H new ATOM 0 HB3 CYS A 60 70.796 9.420 -7.586 1.00 1.00 H new ATOM 0 HG CYS A 60 73.220 8.230 -8.493 1.00 1.00 H new ATOM 894 N GLY A 61 69.251 9.008 -5.184 1.00 1.00 N ATOM 895 CA GLY A 61 68.139 8.525 -4.318 1.00 1.00 C ATOM 896 C GLY A 61 68.308 7.025 -4.086 1.00 1.00 C ATOM 897 O GLY A 61 69.360 6.566 -3.687 1.00 1.00 O ATOM 0 H GLY A 61 69.099 8.894 -6.186 1.00 1.00 H new ATOM 0 HA2 GLY A 61 68.144 9.056 -3.366 1.00 1.00 H new ATOM 0 HA3 GLY A 61 67.178 8.727 -4.791 1.00 1.00 H new ATOM 901 N THR A 62 67.286 6.254 -4.334 1.00 1.00 N ATOM 902 CA THR A 62 67.404 4.783 -4.126 1.00 1.00 C ATOM 903 C THR A 62 66.041 4.120 -4.329 1.00 1.00 C ATOM 904 O THR A 62 65.834 2.985 -3.950 1.00 1.00 O ATOM 905 CB THR A 62 67.908 4.497 -2.706 1.00 1.00 C ATOM 906 OG1 THR A 62 67.391 3.250 -2.264 1.00 1.00 O ATOM 907 CG2 THR A 62 67.442 5.608 -1.763 1.00 1.00 C ATOM 0 H THR A 62 66.378 6.576 -4.670 1.00 1.00 H new ATOM 0 HA THR A 62 68.113 4.378 -4.848 1.00 1.00 H new ATOM 0 HB THR A 62 68.997 4.459 -2.708 1.00 1.00 H new ATOM 0 HG1 THR A 62 67.226 2.672 -3.038 1.00 1.00 H new ATOM 0 HG21 THR A 62 67.801 5.403 -0.754 1.00 1.00 H new ATOM 0 HG22 THR A 62 67.840 6.564 -2.103 1.00 1.00 H new ATOM 0 HG23 THR A 62 66.353 5.649 -1.759 1.00 1.00 H new ATOM 915 N ASP A 63 65.112 4.810 -4.932 1.00 1.00 N ATOM 916 CA ASP A 63 63.774 4.198 -5.164 1.00 1.00 C ATOM 917 C ASP A 63 63.942 2.996 -6.094 1.00 1.00 C ATOM 918 O ASP A 63 63.563 3.036 -7.247 1.00 1.00 O ATOM 919 CB ASP A 63 62.844 5.226 -5.814 1.00 1.00 C ATOM 920 CG ASP A 63 62.882 6.528 -5.012 1.00 1.00 C ATOM 921 OD1 ASP A 63 63.864 7.243 -5.127 1.00 1.00 O ATOM 922 OD2 ASP A 63 61.928 6.788 -4.297 1.00 1.00 O ATOM 0 H ASP A 63 65.221 5.765 -5.272 1.00 1.00 H new ATOM 0 HA ASP A 63 63.341 3.878 -4.216 1.00 1.00 H new ATOM 0 HB2 ASP A 63 63.152 5.411 -6.843 1.00 1.00 H new ATOM 0 HB3 ASP A 63 61.826 4.839 -5.851 1.00 1.00 H new ATOM 927 N ILE A 64 64.525 1.934 -5.596 1.00 1.00 N ATOM 928 CA ILE A 64 64.752 0.716 -6.431 1.00 1.00 C ATOM 929 C ILE A 64 64.992 1.114 -7.884 1.00 1.00 C ATOM 930 O ILE A 64 64.164 0.900 -8.746 1.00 1.00 O ATOM 931 CB ILE A 64 63.548 -0.229 -6.331 1.00 1.00 C ATOM 932 CG1 ILE A 64 63.639 -1.287 -7.433 1.00 1.00 C ATOM 933 CG2 ILE A 64 62.255 0.571 -6.500 1.00 1.00 C ATOM 934 CD1 ILE A 64 63.062 -2.608 -6.922 1.00 1.00 C ATOM 0 H ILE A 64 64.857 1.859 -4.634 1.00 1.00 H new ATOM 0 HA ILE A 64 65.634 0.195 -6.059 1.00 1.00 H new ATOM 0 HB ILE A 64 63.549 -0.716 -5.356 1.00 1.00 H new ATOM 0 HG12 ILE A 64 63.091 -0.956 -8.315 1.00 1.00 H new ATOM 0 HG13 ILE A 64 64.677 -1.424 -7.735 1.00 1.00 H new ATOM 0 HG21 ILE A 64 61.400 -0.101 -6.429 1.00 1.00 H new ATOM 0 HG22 ILE A 64 62.189 1.326 -5.717 1.00 1.00 H new ATOM 0 HG23 ILE A 64 62.254 1.058 -7.475 1.00 1.00 H new ATOM 0 HD11 ILE A 64 63.127 -3.361 -7.707 1.00 1.00 H new ATOM 0 HD12 ILE A 64 63.629 -2.940 -6.052 1.00 1.00 H new ATOM 0 HD13 ILE A 64 62.018 -2.465 -6.642 1.00 1.00 H new ATOM 946 N THR A 65 66.130 1.679 -8.170 1.00 1.00 N ATOM 947 CA THR A 65 66.411 2.061 -9.579 1.00 1.00 C ATOM 948 C THR A 65 66.273 0.802 -10.429 1.00 1.00 C ATOM 949 O THR A 65 66.037 0.852 -11.620 1.00 1.00 O ATOM 950 CB THR A 65 67.833 2.616 -9.697 1.00 1.00 C ATOM 951 OG1 THR A 65 68.050 3.577 -8.674 1.00 1.00 O ATOM 952 CG2 THR A 65 68.014 3.274 -11.066 1.00 1.00 C ATOM 0 H THR A 65 66.869 1.890 -7.499 1.00 1.00 H new ATOM 0 HA THR A 65 65.716 2.831 -9.914 1.00 1.00 H new ATOM 0 HB THR A 65 68.551 1.803 -9.590 1.00 1.00 H new ATOM 0 HG1 THR A 65 68.960 3.932 -8.747 1.00 1.00 H new ATOM 0 HG21 THR A 65 69.027 3.669 -11.149 1.00 1.00 H new ATOM 0 HG22 THR A 65 67.847 2.535 -11.850 1.00 1.00 H new ATOM 0 HG23 THR A 65 67.297 4.088 -11.176 1.00 1.00 H new ATOM 960 N VAL A 66 66.404 -0.330 -9.796 1.00 1.00 N ATOM 961 CA VAL A 66 66.274 -1.632 -10.503 1.00 1.00 C ATOM 962 C VAL A 66 65.985 -2.705 -9.450 1.00 1.00 C ATOM 963 O VAL A 66 64.859 -3.121 -9.262 1.00 1.00 O ATOM 964 CB VAL A 66 67.585 -1.965 -11.237 1.00 1.00 C ATOM 965 CG1 VAL A 66 67.466 -1.558 -12.707 1.00 1.00 C ATOM 966 CG2 VAL A 66 68.739 -1.197 -10.589 1.00 1.00 C ATOM 0 H VAL A 66 66.600 -0.408 -8.798 1.00 1.00 H new ATOM 0 HA VAL A 66 65.470 -1.587 -11.238 1.00 1.00 H new ATOM 0 HB VAL A 66 67.776 -3.036 -11.171 1.00 1.00 H new ATOM 0 HG11 VAL A 66 68.395 -1.794 -13.226 1.00 1.00 H new ATOM 0 HG12 VAL A 66 66.643 -2.103 -13.170 1.00 1.00 H new ATOM 0 HG13 VAL A 66 67.275 -0.487 -12.774 1.00 1.00 H new ATOM 0 HG21 VAL A 66 69.669 -1.432 -11.107 1.00 1.00 H new ATOM 0 HG22 VAL A 66 68.546 -0.126 -10.656 1.00 1.00 H new ATOM 0 HG23 VAL A 66 68.825 -1.485 -9.541 1.00 1.00 H new ATOM 976 N ILE A 67 66.997 -3.133 -8.746 1.00 1.00 N ATOM 977 CA ILE A 67 66.804 -4.151 -7.677 1.00 1.00 C ATOM 978 C ILE A 67 67.667 -3.763 -6.465 1.00 1.00 C ATOM 979 O ILE A 67 68.835 -4.083 -6.389 1.00 1.00 O ATOM 980 CB ILE A 67 67.179 -5.546 -8.216 1.00 1.00 C ATOM 981 CG1 ILE A 67 66.542 -6.621 -7.332 1.00 1.00 C ATOM 982 CG2 ILE A 67 68.700 -5.709 -8.199 1.00 1.00 C ATOM 983 CD1 ILE A 67 66.494 -7.946 -8.093 1.00 1.00 C ATOM 0 H ILE A 67 67.959 -2.817 -8.868 1.00 1.00 H new ATOM 0 HA ILE A 67 65.760 -4.186 -7.365 1.00 1.00 H new ATOM 0 HB ILE A 67 66.814 -5.650 -9.238 1.00 1.00 H new ATOM 0 HG12 ILE A 67 67.116 -6.738 -6.413 1.00 1.00 H new ATOM 0 HG13 ILE A 67 65.535 -6.319 -7.043 1.00 1.00 H new ATOM 0 HG21 ILE A 67 68.965 -6.695 -8.580 1.00 1.00 H new ATOM 0 HG22 ILE A 67 69.155 -4.943 -8.827 1.00 1.00 H new ATOM 0 HG23 ILE A 67 69.066 -5.605 -7.177 1.00 1.00 H new ATOM 0 HD11 ILE A 67 66.040 -8.711 -7.463 1.00 1.00 H new ATOM 0 HD12 ILE A 67 65.901 -7.824 -8.999 1.00 1.00 H new ATOM 0 HD13 ILE A 67 67.506 -8.249 -8.360 1.00 1.00 H new ATOM 995 N CYS A 68 67.114 -3.063 -5.515 1.00 1.00 N ATOM 996 CA CYS A 68 67.931 -2.667 -4.332 1.00 1.00 C ATOM 997 C CYS A 68 68.334 -3.929 -3.562 1.00 1.00 C ATOM 998 O CYS A 68 67.735 -4.973 -3.722 1.00 1.00 O ATOM 999 CB CYS A 68 67.104 -1.747 -3.428 1.00 1.00 C ATOM 1000 SG CYS A 68 67.146 -0.060 -4.082 1.00 1.00 S ATOM 0 H CYS A 68 66.143 -2.750 -5.504 1.00 1.00 H new ATOM 0 HA CYS A 68 68.826 -2.137 -4.657 1.00 1.00 H new ATOM 0 HB2 CYS A 68 66.075 -2.102 -3.374 1.00 1.00 H new ATOM 0 HB3 CYS A 68 67.501 -1.765 -2.413 1.00 1.00 H new ATOM 0 HG CYS A 68 66.442 0.720 -3.316 1.00 1.00 H new ATOM 1005 N PRO A 69 69.348 -3.854 -2.738 1.00 1.00 N ATOM 1006 CA PRO A 69 69.813 -5.031 -1.950 1.00 1.00 C ATOM 1007 C PRO A 69 68.662 -5.711 -1.200 1.00 1.00 C ATOM 1008 O PRO A 69 68.817 -6.782 -0.647 1.00 1.00 O ATOM 1009 CB PRO A 69 70.824 -4.439 -0.962 1.00 1.00 C ATOM 1010 CG PRO A 69 71.313 -3.185 -1.609 1.00 1.00 C ATOM 1011 CD PRO A 69 70.160 -2.657 -2.468 1.00 1.00 C ATOM 0 HA PRO A 69 70.239 -5.804 -2.589 1.00 1.00 H new ATOM 0 HB2 PRO A 69 70.358 -4.230 0.001 1.00 1.00 H new ATOM 0 HB3 PRO A 69 71.644 -5.132 -0.775 1.00 1.00 H new ATOM 0 HG2 PRO A 69 71.605 -2.450 -0.859 1.00 1.00 H new ATOM 0 HG3 PRO A 69 72.193 -3.383 -2.221 1.00 1.00 H new ATOM 0 HD2 PRO A 69 69.586 -1.894 -1.942 1.00 1.00 H new ATOM 0 HD3 PRO A 69 70.523 -2.203 -3.390 1.00 1.00 H new ATOM 1019 N TRP A 70 67.510 -5.095 -1.173 1.00 1.00 N ATOM 1020 CA TRP A 70 66.359 -5.708 -0.454 1.00 1.00 C ATOM 1021 C TRP A 70 65.708 -6.781 -1.332 1.00 1.00 C ATOM 1022 O TRP A 70 64.695 -7.352 -0.979 1.00 1.00 O ATOM 1023 CB TRP A 70 65.338 -4.618 -0.085 1.00 1.00 C ATOM 1024 CG TRP A 70 64.511 -4.273 -1.281 1.00 1.00 C ATOM 1025 CD1 TRP A 70 64.894 -4.444 -2.567 1.00 1.00 C ATOM 1026 CD2 TRP A 70 63.170 -3.701 -1.327 1.00 1.00 C ATOM 1027 NE1 TRP A 70 63.877 -4.016 -3.399 1.00 1.00 N ATOM 1028 CE2 TRP A 70 62.793 -3.549 -2.684 1.00 1.00 C ATOM 1029 CE3 TRP A 70 62.256 -3.305 -0.336 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 61.550 -3.021 -3.041 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 61.007 -2.775 -0.692 1.00 1.00 C ATOM 1032 CH2 TRP A 70 60.654 -2.632 -2.040 1.00 1.00 C ATOM 0 H TRP A 70 67.318 -4.197 -1.617 1.00 1.00 H new ATOM 0 HA TRP A 70 66.714 -6.179 0.463 1.00 1.00 H new ATOM 0 HB2 TRP A 70 64.696 -4.967 0.724 1.00 1.00 H new ATOM 0 HB3 TRP A 70 65.855 -3.730 0.279 1.00 1.00 H new ATOM 0 HD1 TRP A 70 65.841 -4.849 -2.891 1.00 1.00 H new ATOM 0 HE1 TRP A 70 63.922 -4.042 -4.418 1.00 1.00 H new ATOM 0 HE3 TRP A 70 62.517 -3.409 0.707 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 61.283 -2.914 -4.082 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 60.313 -2.475 0.079 1.00 1.00 H new ATOM 0 HH2 TRP A 70 59.691 -2.222 -2.306 1.00 1.00 H new ATOM 1043 N GLU A 71 66.285 -7.063 -2.473 1.00 1.00 N ATOM 1044 CA GLU A 71 65.705 -8.102 -3.372 1.00 1.00 C ATOM 1045 C GLU A 71 66.827 -9.022 -3.864 1.00 1.00 C ATOM 1046 O GLU A 71 66.853 -10.199 -3.564 1.00 1.00 O ATOM 1047 CB GLU A 71 65.030 -7.419 -4.568 1.00 1.00 C ATOM 1048 CG GLU A 71 63.563 -7.141 -4.235 1.00 1.00 C ATOM 1049 CD GLU A 71 62.891 -6.453 -5.425 1.00 1.00 C ATOM 1050 OE1 GLU A 71 63.161 -5.282 -5.637 1.00 1.00 O ATOM 1051 OE2 GLU A 71 62.117 -7.108 -6.103 1.00 1.00 O ATOM 0 H GLU A 71 67.134 -6.617 -2.820 1.00 1.00 H new ATOM 0 HA GLU A 71 64.964 -8.691 -2.831 1.00 1.00 H new ATOM 0 HB2 GLU A 71 65.543 -6.487 -4.805 1.00 1.00 H new ATOM 0 HB3 GLU A 71 65.100 -8.055 -5.451 1.00 1.00 H new ATOM 0 HG2 GLU A 71 63.049 -8.074 -4.003 1.00 1.00 H new ATOM 0 HG3 GLU A 71 63.493 -6.509 -3.349 1.00 1.00 H new ATOM 1058 N ALA A 72 67.757 -8.493 -4.613 1.00 1.00 N ATOM 1059 CA ALA A 72 68.877 -9.338 -5.118 1.00 1.00 C ATOM 1060 C ALA A 72 69.892 -9.570 -3.997 1.00 1.00 C ATOM 1061 O ALA A 72 71.060 -9.265 -4.135 1.00 1.00 O ATOM 1062 CB ALA A 72 69.565 -8.630 -6.285 1.00 1.00 C ATOM 0 H ALA A 72 67.789 -7.514 -4.897 1.00 1.00 H new ATOM 0 HA ALA A 72 68.481 -10.296 -5.454 1.00 1.00 H new ATOM 0 HB1 ALA A 72 70.384 -9.248 -6.654 1.00 1.00 H new ATOM 0 HB2 ALA A 72 68.845 -8.466 -7.086 1.00 1.00 H new ATOM 0 HB3 ALA A 72 69.958 -7.671 -5.948 1.00 1.00 H new ATOM 1068 N CYS A 73 69.462 -10.106 -2.888 1.00 1.00 N ATOM 1069 CA CYS A 73 70.412 -10.352 -1.766 1.00 1.00 C ATOM 1070 C CYS A 73 71.308 -11.544 -2.108 1.00 1.00 C ATOM 1071 O CYS A 73 71.161 -12.620 -1.563 1.00 1.00 O ATOM 1072 CB CYS A 73 69.627 -10.654 -0.488 1.00 1.00 C ATOM 1073 SG CYS A 73 70.773 -10.792 0.906 1.00 1.00 S ATOM 0 H CYS A 73 68.497 -10.384 -2.710 1.00 1.00 H new ATOM 0 HA CYS A 73 71.028 -9.466 -1.612 1.00 1.00 H new ATOM 0 HB2 CYS A 73 68.901 -9.863 -0.299 1.00 1.00 H new ATOM 0 HB3 CYS A 73 69.065 -11.581 -0.604 1.00 1.00 H new ATOM 0 HG CYS A 73 70.106 -11.047 1.992 1.00 1.00 H new ATOM 1078 N ASN A 74 72.236 -11.362 -3.007 1.00 1.00 N ATOM 1079 CA ASN A 74 73.140 -12.486 -3.382 1.00 1.00 C ATOM 1080 C ASN A 74 74.200 -12.672 -2.295 1.00 1.00 C ATOM 1081 O ASN A 74 73.888 -12.906 -1.144 1.00 1.00 O ATOM 1082 CB ASN A 74 73.823 -12.167 -4.714 1.00 1.00 C ATOM 1083 CG ASN A 74 72.784 -12.184 -5.837 1.00 1.00 C ATOM 1084 OD1 ASN A 74 72.083 -11.214 -6.046 1.00 1.00 O ATOM 1085 ND2 ASN A 74 72.655 -13.253 -6.574 1.00 1.00 N ATOM 0 H ASN A 74 72.407 -10.484 -3.498 1.00 1.00 H new ATOM 0 HA ASN A 74 72.559 -13.403 -3.482 1.00 1.00 H new ATOM 0 HB2 ASN A 74 74.304 -11.190 -4.664 1.00 1.00 H new ATOM 0 HB3 ASN A 74 74.606 -12.897 -4.917 1.00 1.00 H new ATOM 0 HD21 ASN A 74 71.966 -13.274 -7.326 1.00 1.00 H new ATOM 0 HD22 ASN A 74 73.244 -14.067 -6.399 1.00 1.00 H new ATOM 1092 N HIS A 75 75.453 -12.571 -2.649 1.00 1.00 N ATOM 1093 CA HIS A 75 76.532 -12.743 -1.635 1.00 1.00 C ATOM 1094 C HIS A 75 76.810 -11.400 -0.955 1.00 1.00 C ATOM 1095 O HIS A 75 76.647 -10.351 -1.545 1.00 1.00 O ATOM 1096 CB HIS A 75 77.805 -13.239 -2.327 1.00 1.00 C ATOM 1097 CG HIS A 75 77.575 -14.623 -2.869 1.00 1.00 C ATOM 1098 ND1 HIS A 75 77.859 -14.959 -4.184 1.00 1.00 N ATOM 1099 CD2 HIS A 75 77.088 -15.768 -2.285 1.00 1.00 C ATOM 1100 CE1 HIS A 75 77.545 -16.256 -4.350 1.00 1.00 C ATOM 1101 NE2 HIS A 75 77.072 -16.795 -3.224 1.00 1.00 N ATOM 0 H HIS A 75 75.776 -12.377 -3.597 1.00 1.00 H new ATOM 0 HA HIS A 75 76.218 -13.471 -0.887 1.00 1.00 H new ATOM 0 HB2 HIS A 75 78.080 -12.561 -3.135 1.00 1.00 H new ATOM 0 HB3 HIS A 75 78.636 -13.247 -1.621 1.00 1.00 H new ATOM 0 HD2 HIS A 75 76.768 -15.857 -1.257 1.00 1.00 H new ATOM 0 HE1 HIS A 75 77.661 -16.795 -5.279 1.00 1.00 H new ATOM 0 HE2 HIS A 75 76.764 -17.757 -3.082 1.00 1.00 H new ATOM 1110 N CYS A 76 77.226 -11.422 0.282 1.00 1.00 N ATOM 1111 CA CYS A 76 77.511 -10.144 0.993 1.00 1.00 C ATOM 1112 C CYS A 76 78.202 -10.441 2.326 1.00 1.00 C ATOM 1113 O CYS A 76 77.853 -9.894 3.353 1.00 1.00 O ATOM 1114 CB CYS A 76 76.197 -9.403 1.253 1.00 1.00 C ATOM 1115 SG CYS A 76 76.553 -7.745 1.886 1.00 1.00 S ATOM 0 H CYS A 76 77.381 -12.268 0.830 1.00 1.00 H new ATOM 0 HA CYS A 76 78.164 -9.525 0.378 1.00 1.00 H new ATOM 0 HB2 CYS A 76 75.617 -9.335 0.333 1.00 1.00 H new ATOM 0 HB3 CYS A 76 75.592 -9.956 1.971 1.00 1.00 H new ATOM 0 HG CYS A 76 77.330 -7.835 2.924 1.00 1.00 H new ATOM 1120 N GLU A 77 79.178 -11.306 2.318 1.00 1.00 N ATOM 1121 CA GLU A 77 79.893 -11.638 3.583 1.00 1.00 C ATOM 1122 C GLU A 77 80.793 -10.462 3.989 1.00 1.00 C ATOM 1123 O GLU A 77 81.042 -9.563 3.211 1.00 1.00 O ATOM 1124 CB GLU A 77 80.740 -12.898 3.367 1.00 1.00 C ATOM 1125 CG GLU A 77 80.877 -13.655 4.689 1.00 1.00 C ATOM 1126 CD GLU A 77 79.540 -14.306 5.047 1.00 1.00 C ATOM 1127 OE1 GLU A 77 79.155 -15.238 4.361 1.00 1.00 O ATOM 1128 OE2 GLU A 77 78.923 -13.860 6.001 1.00 1.00 O ATOM 0 H GLU A 77 79.512 -11.798 1.489 1.00 1.00 H new ATOM 0 HA GLU A 77 79.170 -11.821 4.378 1.00 1.00 H new ATOM 0 HB2 GLU A 77 80.275 -13.537 2.616 1.00 1.00 H new ATOM 0 HB3 GLU A 77 81.725 -12.626 2.988 1.00 1.00 H new ATOM 0 HG2 GLU A 77 81.653 -14.416 4.605 1.00 1.00 H new ATOM 0 HG3 GLU A 77 81.184 -12.972 5.481 1.00 1.00 H new ATOM 1135 N LEU A 78 81.284 -10.464 5.201 1.00 1.00 N ATOM 1136 CA LEU A 78 82.168 -9.349 5.657 1.00 1.00 C ATOM 1137 C LEU A 78 81.472 -8.005 5.398 1.00 1.00 C ATOM 1138 O LEU A 78 80.262 -7.927 5.346 1.00 1.00 O ATOM 1139 CB LEU A 78 83.499 -9.408 4.892 1.00 1.00 C ATOM 1140 CG LEU A 78 84.398 -10.480 5.509 1.00 1.00 C ATOM 1141 CD1 LEU A 78 84.862 -10.024 6.894 1.00 1.00 C ATOM 1142 CD2 LEU A 78 83.614 -11.788 5.641 1.00 1.00 C ATOM 0 H LEU A 78 81.111 -11.190 5.896 1.00 1.00 H new ATOM 0 HA LEU A 78 82.364 -9.449 6.725 1.00 1.00 H new ATOM 0 HB2 LEU A 78 83.316 -9.633 3.841 1.00 1.00 H new ATOM 0 HB3 LEU A 78 83.995 -8.438 4.929 1.00 1.00 H new ATOM 0 HG LEU A 78 85.266 -10.637 4.869 1.00 1.00 H new ATOM 0 HD11 LEU A 78 85.503 -10.789 7.333 1.00 1.00 H new ATOM 0 HD12 LEU A 78 85.420 -9.092 6.802 1.00 1.00 H new ATOM 0 HD13 LEU A 78 83.994 -9.866 7.535 1.00 1.00 H new ATOM 0 HD21 LEU A 78 84.254 -12.553 6.081 1.00 1.00 H new ATOM 0 HD22 LEU A 78 82.746 -11.629 6.281 1.00 1.00 H new ATOM 0 HD23 LEU A 78 83.283 -12.115 4.655 1.00 1.00 H new