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 180:sc= 0.0117 USER MOD Set 1.2: A 65 THR OG1 : rot -43:sc= 0.111! USER MOD Single : A 60 CYS SG : rot 180:sc= -1.49! USER MOD Single : A 68 CYS SG : rot 7:sc= -3.85! USER MOD Single : A 73 CYS SG : rot 180:sc= -0.877 USER MOD Single : A 74 ASN : amide:sc= -0.167 X(o=-0.17,f=-0.17) USER MOD Single : A 75 HIS : no HD1:sc= -1.76! C(o=-1.8!,f=-14!) USER MOD Single : A 76 CYS SG : rot -47:sc= -1.1 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 83.467 7.185 2.369 1.00 1.00 N ATOM 878 CA GLY A 59 84.501 6.194 1.953 1.00 1.00 C ATOM 879 C GLY A 59 83.891 5.208 0.955 1.00 1.00 C ATOM 880 O GLY A 59 82.895 5.494 0.321 1.00 1.00 O ATOM 0 HA2 GLY A 59 85.350 6.707 1.501 1.00 1.00 H new ATOM 0 HA3 GLY A 59 84.879 5.659 2.824 1.00 1.00 H new ATOM 884 N CYS A 60 84.483 4.051 0.810 1.00 1.00 N ATOM 885 CA CYS A 60 83.943 3.046 -0.152 1.00 1.00 C ATOM 886 C CYS A 60 83.482 3.762 -1.426 1.00 1.00 C ATOM 887 O CYS A 60 82.331 3.702 -1.807 1.00 1.00 O ATOM 888 CB CYS A 60 82.762 2.298 0.489 1.00 1.00 C ATOM 889 SG CYS A 60 82.468 2.947 2.153 1.00 1.00 S ATOM 0 H CYS A 60 85.318 3.759 1.317 1.00 1.00 H new ATOM 0 HA CYS A 60 84.721 2.326 -0.405 1.00 1.00 H new ATOM 0 HB2 CYS A 60 81.868 2.417 -0.122 1.00 1.00 H new ATOM 0 HB3 CYS A 60 82.976 1.230 0.536 1.00 1.00 H new ATOM 0 HG CYS A 60 81.468 2.317 2.694 1.00 1.00 H new ATOM 894 N GLY A 61 84.375 4.450 -2.082 1.00 1.00 N ATOM 895 CA GLY A 61 83.990 5.179 -3.323 1.00 1.00 C ATOM 896 C GLY A 61 83.677 4.179 -4.438 1.00 1.00 C ATOM 897 O GLY A 61 82.654 4.262 -5.089 1.00 1.00 O ATOM 0 H GLY A 61 85.355 4.539 -1.812 1.00 1.00 H new ATOM 0 HA2 GLY A 61 83.120 5.807 -3.131 1.00 1.00 H new ATOM 0 HA3 GLY A 61 84.799 5.841 -3.632 1.00 1.00 H new ATOM 901 N THR A 62 84.550 3.238 -4.669 1.00 1.00 N ATOM 902 CA THR A 62 84.300 2.239 -5.747 1.00 1.00 C ATOM 903 C THR A 62 83.177 1.290 -5.322 1.00 1.00 C ATOM 904 O THR A 62 83.225 0.104 -5.576 1.00 1.00 O ATOM 905 CB THR A 62 85.578 1.433 -6.001 1.00 1.00 C ATOM 906 OG1 THR A 62 85.387 0.588 -7.127 1.00 1.00 O ATOM 907 CG2 THR A 62 85.901 0.583 -4.771 1.00 1.00 C ATOM 0 H THR A 62 85.425 3.117 -4.159 1.00 1.00 H new ATOM 0 HA THR A 62 84.007 2.759 -6.659 1.00 1.00 H new ATOM 0 HB THR A 62 86.406 2.115 -6.195 1.00 1.00 H new ATOM 0 HG1 THR A 62 86.204 0.073 -7.292 1.00 1.00 H new ATOM 0 HG21 THR A 62 86.810 0.010 -4.953 1.00 1.00 H new ATOM 0 HG22 THR A 62 86.048 1.233 -3.908 1.00 1.00 H new ATOM 0 HG23 THR A 62 85.075 -0.100 -4.574 1.00 1.00 H new ATOM 915 N ASP A 63 82.164 1.800 -4.677 1.00 1.00 N ATOM 916 CA ASP A 63 81.043 0.919 -4.240 1.00 1.00 C ATOM 917 C ASP A 63 80.242 0.458 -5.461 1.00 1.00 C ATOM 918 O ASP A 63 79.593 -0.566 -5.433 1.00 1.00 O ATOM 919 CB ASP A 63 80.123 1.693 -3.290 1.00 1.00 C ATOM 920 CG ASP A 63 79.296 0.707 -2.463 1.00 1.00 C ATOM 921 OD1 ASP A 63 78.471 0.022 -3.045 1.00 1.00 O ATOM 922 OD2 ASP A 63 79.502 0.653 -1.262 1.00 1.00 O ATOM 0 H ASP A 63 82.064 2.786 -4.434 1.00 1.00 H new ATOM 0 HA ASP A 63 81.450 0.049 -3.725 1.00 1.00 H new ATOM 0 HB2 ASP A 63 80.715 2.329 -2.632 1.00 1.00 H new ATOM 0 HB3 ASP A 63 79.464 2.349 -3.859 1.00 1.00 H new ATOM 927 N ILE A 64 80.277 1.212 -6.529 1.00 1.00 N ATOM 928 CA ILE A 64 79.508 0.825 -7.751 1.00 1.00 C ATOM 929 C ILE A 64 80.421 0.054 -8.706 1.00 1.00 C ATOM 930 O ILE A 64 80.124 -0.112 -9.866 1.00 1.00 O ATOM 931 CB ILE A 64 78.939 2.105 -8.401 1.00 1.00 C ATOM 932 CG1 ILE A 64 78.857 1.912 -9.917 1.00 1.00 C ATOM 933 CG2 ILE A 64 79.856 3.289 -8.089 1.00 1.00 C ATOM 934 CD1 ILE A 64 80.207 2.256 -10.549 1.00 1.00 C ATOM 0 H ILE A 64 80.806 2.081 -6.608 1.00 1.00 H new ATOM 0 HA ILE A 64 78.675 0.170 -7.496 1.00 1.00 H new ATOM 0 HB ILE A 64 77.944 2.302 -8.003 1.00 1.00 H new ATOM 0 HG12 ILE A 64 78.587 0.882 -10.149 1.00 1.00 H new ATOM 0 HG13 ILE A 64 78.076 2.548 -10.334 1.00 1.00 H new ATOM 0 HG21 ILE A 64 79.453 4.192 -8.548 1.00 1.00 H new ATOM 0 HG22 ILE A 64 79.917 3.427 -7.010 1.00 1.00 H new ATOM 0 HG23 ILE A 64 80.852 3.093 -8.487 1.00 1.00 H new ATOM 0 HD11 ILE A 64 80.149 2.119 -11.629 1.00 1.00 H new ATOM 0 HD12 ILE A 64 80.458 3.293 -10.328 1.00 1.00 H new ATOM 0 HD13 ILE A 64 80.977 1.601 -10.141 1.00 1.00 H new ATOM 946 N THR A 65 81.527 -0.432 -8.211 1.00 1.00 N ATOM 947 CA THR A 65 82.476 -1.208 -9.063 1.00 1.00 C ATOM 948 C THR A 65 81.719 -1.863 -10.219 1.00 1.00 C ATOM 949 O THR A 65 81.486 -3.055 -10.230 1.00 1.00 O ATOM 950 CB THR A 65 83.154 -2.292 -8.213 1.00 1.00 C ATOM 951 OG1 THR A 65 83.350 -1.803 -6.894 1.00 1.00 O ATOM 952 CG2 THR A 65 84.505 -2.657 -8.831 1.00 1.00 C ATOM 0 H THR A 65 81.818 -0.323 -7.239 1.00 1.00 H new ATOM 0 HA THR A 65 83.232 -0.534 -9.467 1.00 1.00 H new ATOM 0 HB THR A 65 82.521 -3.179 -8.181 1.00 1.00 H new ATOM 0 HG1 THR A 65 83.676 -0.880 -6.933 1.00 1.00 H new ATOM 0 HG21 THR A 65 84.985 -3.427 -8.227 1.00 1.00 H new ATOM 0 HG22 THR A 65 84.353 -3.033 -9.843 1.00 1.00 H new ATOM 0 HG23 THR A 65 85.141 -1.772 -8.864 1.00 1.00 H new ATOM 960 N VAL A 66 81.332 -1.085 -11.192 1.00 1.00 N ATOM 961 CA VAL A 66 80.590 -1.649 -12.350 1.00 1.00 C ATOM 962 C VAL A 66 79.205 -2.125 -11.889 1.00 1.00 C ATOM 963 O VAL A 66 78.213 -1.920 -12.560 1.00 1.00 O ATOM 964 CB VAL A 66 81.385 -2.827 -12.935 1.00 1.00 C ATOM 965 CG1 VAL A 66 81.145 -2.907 -14.444 1.00 1.00 C ATOM 966 CG2 VAL A 66 82.877 -2.616 -12.668 1.00 1.00 C ATOM 0 H VAL A 66 81.499 -0.080 -11.233 1.00 1.00 H new ATOM 0 HA VAL A 66 80.465 -0.884 -13.116 1.00 1.00 H new ATOM 0 HB VAL A 66 81.058 -3.755 -12.466 1.00 1.00 H new ATOM 0 HG11 VAL A 66 81.709 -3.743 -14.858 1.00 1.00 H new ATOM 0 HG12 VAL A 66 80.082 -3.056 -14.636 1.00 1.00 H new ATOM 0 HG13 VAL A 66 81.472 -1.980 -14.914 1.00 1.00 H new ATOM 0 HG21 VAL A 66 83.442 -3.451 -13.082 1.00 1.00 H new ATOM 0 HG22 VAL A 66 83.203 -1.688 -13.138 1.00 1.00 H new ATOM 0 HG23 VAL A 66 83.050 -2.559 -11.593 1.00 1.00 H new ATOM 976 N ILE A 67 79.133 -2.751 -10.743 1.00 1.00 N ATOM 977 CA ILE A 67 77.820 -3.236 -10.221 1.00 1.00 C ATOM 978 C ILE A 67 77.737 -2.932 -8.728 1.00 1.00 C ATOM 979 O ILE A 67 78.316 -3.629 -7.919 1.00 1.00 O ATOM 980 CB ILE A 67 77.702 -4.753 -10.435 1.00 1.00 C ATOM 981 CG1 ILE A 67 77.547 -5.045 -11.929 1.00 1.00 C ATOM 982 CG2 ILE A 67 76.479 -5.282 -9.684 1.00 1.00 C ATOM 983 CD1 ILE A 67 77.739 -6.542 -12.180 1.00 1.00 C ATOM 0 H ILE A 67 79.933 -2.948 -10.142 1.00 1.00 H new ATOM 0 HA ILE A 67 77.010 -2.734 -10.751 1.00 1.00 H new ATOM 0 HB ILE A 67 78.599 -5.244 -10.058 1.00 1.00 H new ATOM 0 HG12 ILE A 67 76.561 -4.732 -12.271 1.00 1.00 H new ATOM 0 HG13 ILE A 67 78.279 -4.473 -12.500 1.00 1.00 H new ATOM 0 HG21 ILE A 67 76.396 -6.358 -9.836 1.00 1.00 H new ATOM 0 HG22 ILE A 67 76.587 -5.073 -8.620 1.00 1.00 H new ATOM 0 HG23 ILE A 67 75.581 -4.792 -10.060 1.00 1.00 H new ATOM 0 HD11 ILE A 67 77.628 -6.750 -13.244 1.00 1.00 H new ATOM 0 HD12 ILE A 67 78.735 -6.841 -11.854 1.00 1.00 H new ATOM 0 HD13 ILE A 67 76.990 -7.104 -11.621 1.00 1.00 H new ATOM 995 N CYS A 68 77.016 -1.922 -8.341 1.00 1.00 N ATOM 996 CA CYS A 68 76.912 -1.633 -6.886 1.00 1.00 C ATOM 997 C CYS A 68 76.026 -2.698 -6.232 1.00 1.00 C ATOM 998 O CYS A 68 74.944 -2.986 -6.706 1.00 1.00 O ATOM 999 CB CYS A 68 76.299 -0.245 -6.676 1.00 1.00 C ATOM 1000 SG CYS A 68 77.143 0.585 -5.307 1.00 1.00 S ATOM 0 H CYS A 68 76.501 -1.292 -8.957 1.00 1.00 H new ATOM 0 HA CYS A 68 77.904 -1.651 -6.434 1.00 1.00 H new ATOM 0 HB2 CYS A 68 76.391 0.347 -7.587 1.00 1.00 H new ATOM 0 HB3 CYS A 68 75.234 -0.335 -6.460 1.00 1.00 H new ATOM 0 HG CYS A 68 78.161 -0.129 -4.928 1.00 1.00 H new ATOM 1005 N PRO A 69 76.479 -3.300 -5.160 1.00 1.00 N ATOM 1006 CA PRO A 69 75.704 -4.365 -4.461 1.00 1.00 C ATOM 1007 C PRO A 69 74.498 -3.805 -3.703 1.00 1.00 C ATOM 1008 O PRO A 69 73.655 -4.540 -3.229 1.00 1.00 O ATOM 1009 CB PRO A 69 76.718 -4.975 -3.489 1.00 1.00 C ATOM 1010 CG PRO A 69 77.705 -3.886 -3.226 1.00 1.00 C ATOM 1011 CD PRO A 69 77.766 -3.034 -4.497 1.00 1.00 C ATOM 0 HA PRO A 69 75.286 -5.088 -5.162 1.00 1.00 H new ATOM 0 HB2 PRO A 69 76.235 -5.301 -2.568 1.00 1.00 H new ATOM 0 HB3 PRO A 69 77.202 -5.850 -3.922 1.00 1.00 H new ATOM 0 HG2 PRO A 69 77.399 -3.284 -2.370 1.00 1.00 H new ATOM 0 HG3 PRO A 69 78.685 -4.300 -2.990 1.00 1.00 H new ATOM 0 HD2 PRO A 69 77.885 -1.976 -4.264 1.00 1.00 H new ATOM 0 HD3 PRO A 69 78.608 -3.318 -5.129 1.00 1.00 H new ATOM 1019 N TRP A 70 74.412 -2.510 -3.579 1.00 1.00 N ATOM 1020 CA TRP A 70 73.263 -1.913 -2.846 1.00 1.00 C ATOM 1021 C TRP A 70 72.034 -1.850 -3.754 1.00 1.00 C ATOM 1022 O TRP A 70 71.009 -1.321 -3.374 1.00 1.00 O ATOM 1023 CB TRP A 70 73.623 -0.498 -2.389 1.00 1.00 C ATOM 1024 CG TRP A 70 72.599 -0.016 -1.412 1.00 1.00 C ATOM 1025 CD1 TRP A 70 72.458 -0.471 -0.146 1.00 1.00 C ATOM 1026 CD2 TRP A 70 71.572 1.002 -1.598 1.00 1.00 C ATOM 1027 NE1 TRP A 70 71.413 0.202 0.458 1.00 1.00 N ATOM 1028 CE2 TRP A 70 70.834 1.120 -0.395 1.00 1.00 C ATOM 1029 CE3 TRP A 70 71.214 1.825 -2.679 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 69.776 2.025 -0.272 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 70.153 2.735 -2.559 1.00 1.00 C ATOM 1032 CH2 TRP A 70 69.435 2.836 -1.360 1.00 1.00 C ATOM 0 H TRP A 70 75.086 -1.842 -3.953 1.00 1.00 H new ATOM 0 HA TRP A 70 73.039 -2.535 -1.979 1.00 1.00 H new ATOM 0 HB2 TRP A 70 74.611 -0.493 -1.929 1.00 1.00 H new ATOM 0 HB3 TRP A 70 73.667 0.173 -3.247 1.00 1.00 H new ATOM 0 HD1 TRP A 70 73.064 -1.236 0.317 1.00 1.00 H new ATOM 0 HE1 TRP A 70 71.107 0.040 1.417 1.00 1.00 H new ATOM 0 HE3 TRP A 70 71.759 1.757 -3.609 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 69.226 2.098 0.655 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 69.888 3.362 -3.397 1.00 1.00 H new ATOM 0 HH2 TRP A 70 68.619 3.539 -1.276 1.00 1.00 H new ATOM 1043 N GLU A 71 72.116 -2.378 -4.952 1.00 1.00 N ATOM 1044 CA GLU A 71 70.932 -2.326 -5.863 1.00 1.00 C ATOM 1045 C GLU A 71 70.497 -3.746 -6.229 1.00 1.00 C ATOM 1046 O GLU A 71 69.460 -4.216 -5.804 1.00 1.00 O ATOM 1047 CB GLU A 71 71.302 -1.560 -7.134 1.00 1.00 C ATOM 1048 CG GLU A 71 71.666 -0.118 -6.775 1.00 1.00 C ATOM 1049 CD GLU A 71 70.395 0.658 -6.425 1.00 1.00 C ATOM 1050 OE1 GLU A 71 69.607 0.901 -7.324 1.00 1.00 O ATOM 1051 OE2 GLU A 71 70.231 0.996 -5.265 1.00 1.00 O ATOM 0 H GLU A 71 72.943 -2.838 -5.334 1.00 1.00 H new ATOM 0 HA GLU A 71 70.110 -1.819 -5.358 1.00 1.00 H new ATOM 0 HB2 GLU A 71 72.142 -2.045 -7.632 1.00 1.00 H new ATOM 0 HB3 GLU A 71 70.467 -1.572 -7.834 1.00 1.00 H new ATOM 0 HG2 GLU A 71 72.356 -0.105 -5.931 1.00 1.00 H new ATOM 0 HG3 GLU A 71 72.177 0.358 -7.612 1.00 1.00 H new ATOM 1058 N ALA A 72 71.274 -4.432 -7.020 1.00 1.00 N ATOM 1059 CA ALA A 72 70.897 -5.818 -7.416 1.00 1.00 C ATOM 1060 C ALA A 72 71.189 -6.789 -6.268 1.00 1.00 C ATOM 1061 O ALA A 72 70.389 -7.647 -5.952 1.00 1.00 O ATOM 1062 CB ALA A 72 71.703 -6.231 -8.648 1.00 1.00 C ATOM 0 H ALA A 72 72.154 -4.093 -7.409 1.00 1.00 H new ATOM 0 HA ALA A 72 69.832 -5.847 -7.646 1.00 1.00 H new ATOM 0 HB1 ALA A 72 71.429 -7.245 -8.939 1.00 1.00 H new ATOM 0 HB2 ALA A 72 71.489 -5.547 -9.469 1.00 1.00 H new ATOM 0 HB3 ALA A 72 72.767 -6.196 -8.415 1.00 1.00 H new ATOM 1068 N CYS A 73 72.332 -6.670 -5.649 1.00 1.00 N ATOM 1069 CA CYS A 73 72.674 -7.598 -4.533 1.00 1.00 C ATOM 1070 C CYS A 73 71.980 -7.139 -3.247 1.00 1.00 C ATOM 1071 O CYS A 73 72.567 -7.128 -2.184 1.00 1.00 O ATOM 1072 CB CYS A 73 74.189 -7.605 -4.323 1.00 1.00 C ATOM 1073 SG CYS A 73 75.020 -7.628 -5.931 1.00 1.00 S ATOM 0 H CYS A 73 73.043 -5.972 -5.867 1.00 1.00 H new ATOM 0 HA CYS A 73 72.336 -8.604 -4.783 1.00 1.00 H new ATOM 0 HB2 CYS A 73 74.493 -6.724 -3.757 1.00 1.00 H new ATOM 0 HB3 CYS A 73 74.482 -8.477 -3.738 1.00 1.00 H new ATOM 0 HG CYS A 73 76.308 -7.632 -5.754 1.00 1.00 H new ATOM 1078 N ASN A 74 70.729 -6.774 -3.335 1.00 1.00 N ATOM 1079 CA ASN A 74 69.988 -6.331 -2.118 1.00 1.00 C ATOM 1080 C ASN A 74 70.675 -5.114 -1.488 1.00 1.00 C ATOM 1081 O ASN A 74 71.202 -4.259 -2.173 1.00 1.00 O ATOM 1082 CB ASN A 74 69.950 -7.476 -1.102 1.00 1.00 C ATOM 1083 CG ASN A 74 69.679 -8.795 -1.829 1.00 1.00 C ATOM 1084 OD1 ASN A 74 68.702 -8.921 -2.539 1.00 1.00 O ATOM 1085 ND2 ASN A 74 70.510 -9.790 -1.681 1.00 1.00 N ATOM 0 H ASN A 74 70.187 -6.763 -4.199 1.00 1.00 H new ATOM 0 HA ASN A 74 68.973 -6.054 -2.404 1.00 1.00 H new ATOM 0 HB2 ASN A 74 70.897 -7.532 -0.566 1.00 1.00 H new ATOM 0 HB3 ASN A 74 69.174 -7.292 -0.359 1.00 1.00 H new ATOM 0 HD21 ASN A 74 70.339 -10.673 -2.162 1.00 1.00 H new ATOM 0 HD22 ASN A 74 71.331 -9.685 -1.085 1.00 1.00 H new ATOM 1092 N HIS A 75 70.659 -5.029 -0.184 1.00 1.00 N ATOM 1093 CA HIS A 75 71.294 -3.868 0.507 1.00 1.00 C ATOM 1094 C HIS A 75 72.814 -4.052 0.543 1.00 1.00 C ATOM 1095 O HIS A 75 73.408 -4.586 -0.372 1.00 1.00 O ATOM 1096 CB HIS A 75 70.753 -3.781 1.940 1.00 1.00 C ATOM 1097 CG HIS A 75 70.804 -2.354 2.412 1.00 1.00 C ATOM 1098 ND1 HIS A 75 71.968 -1.777 2.898 1.00 1.00 N ATOM 1099 CD2 HIS A 75 69.843 -1.374 2.479 1.00 1.00 C ATOM 1100 CE1 HIS A 75 71.683 -0.506 3.234 1.00 1.00 C ATOM 1101 NE2 HIS A 75 70.403 -0.211 2.999 1.00 1.00 N ATOM 0 H HIS A 75 70.231 -5.717 0.435 1.00 1.00 H new ATOM 0 HA HIS A 75 71.060 -2.950 -0.033 1.00 1.00 H new ATOM 0 HB2 HIS A 75 69.728 -4.150 1.976 1.00 1.00 H new ATOM 0 HB3 HIS A 75 71.343 -4.415 2.602 1.00 1.00 H new ATOM 0 HD2 HIS A 75 68.813 -1.489 2.175 1.00 1.00 H new ATOM 0 HE1 HIS A 75 72.401 0.189 3.643 1.00 1.00 H new ATOM 0 HE2 HIS A 75 69.934 0.679 3.165 1.00 1.00 H new ATOM 1110 N CYS A 76 73.445 -3.610 1.598 1.00 1.00 N ATOM 1111 CA CYS A 76 74.925 -3.754 1.699 1.00 1.00 C ATOM 1112 C CYS A 76 75.367 -3.481 3.139 1.00 1.00 C ATOM 1113 O CYS A 76 76.536 -3.552 3.461 1.00 1.00 O ATOM 1114 CB CYS A 76 75.602 -2.753 0.760 1.00 1.00 C ATOM 1115 SG CYS A 76 77.215 -3.400 0.253 1.00 1.00 S ATOM 0 H CYS A 76 72.998 -3.155 2.394 1.00 1.00 H new ATOM 0 HA CYS A 76 75.211 -4.767 1.416 1.00 1.00 H new ATOM 0 HB2 CYS A 76 74.976 -2.578 -0.115 1.00 1.00 H new ATOM 0 HB3 CYS A 76 75.724 -1.793 1.261 1.00 1.00 H new ATOM 0 HG CYS A 76 77.857 -3.832 1.298 1.00 1.00 H new ATOM 1120 N GLU A 77 74.447 -3.164 4.006 1.00 1.00 N ATOM 1121 CA GLU A 77 74.827 -2.881 5.419 1.00 1.00 C ATOM 1122 C GLU A 77 75.526 -4.105 6.019 1.00 1.00 C ATOM 1123 O GLU A 77 76.109 -4.905 5.315 1.00 1.00 O ATOM 1124 CB GLU A 77 73.572 -2.549 6.232 1.00 1.00 C ATOM 1125 CG GLU A 77 73.930 -1.559 7.342 1.00 1.00 C ATOM 1126 CD GLU A 77 74.011 -0.146 6.760 1.00 1.00 C ATOM 1127 OE1 GLU A 77 72.974 0.383 6.395 1.00 1.00 O ATOM 1128 OE2 GLU A 77 75.109 0.382 6.689 1.00 1.00 O ATOM 0 H GLU A 77 73.451 -3.089 3.799 1.00 1.00 H new ATOM 0 HA GLU A 77 75.508 -2.030 5.447 1.00 1.00 H new ATOM 0 HB2 GLU A 77 72.807 -2.123 5.583 1.00 1.00 H new ATOM 0 HB3 GLU A 77 73.154 -3.459 6.663 1.00 1.00 H new ATOM 0 HG2 GLU A 77 73.180 -1.596 8.132 1.00 1.00 H new ATOM 0 HG3 GLU A 77 74.883 -1.833 7.794 1.00 1.00 H new ATOM 1135 N LEU A 78 75.478 -4.256 7.317 1.00 1.00 N ATOM 1136 CA LEU A 78 76.150 -5.425 7.954 1.00 1.00 C ATOM 1137 C LEU A 78 75.435 -5.782 9.263 1.00 1.00 C ATOM 1138 O LEU A 78 75.539 -6.889 9.753 1.00 1.00 O ATOM 1139 CB LEU A 78 77.618 -5.063 8.239 1.00 1.00 C ATOM 1140 CG LEU A 78 78.504 -6.292 8.027 1.00 1.00 C ATOM 1141 CD1 LEU A 78 78.034 -7.424 8.942 1.00 1.00 C ATOM 1142 CD2 LEU A 78 78.407 -6.743 6.568 1.00 1.00 C ATOM 0 H LEU A 78 75.004 -3.622 7.961 1.00 1.00 H new ATOM 0 HA LEU A 78 76.109 -6.285 7.285 1.00 1.00 H new ATOM 0 HB2 LEU A 78 77.937 -4.255 7.581 1.00 1.00 H new ATOM 0 HB3 LEU A 78 77.721 -4.701 9.262 1.00 1.00 H new ATOM 0 HG LEU A 78 79.538 -6.040 8.263 1.00 1.00 H new ATOM 0 HD11 LEU A 78 78.665 -8.300 8.791 1.00 1.00 H new ATOM 0 HD12 LEU A 78 78.101 -7.103 9.982 1.00 1.00 H new ATOM 0 HD13 LEU A 78 77.000 -7.677 8.706 1.00 1.00 H new ATOM 0 HD21 LEU A 78 79.038 -7.619 6.415 1.00 1.00 H new ATOM 0 HD22 LEU A 78 77.373 -6.995 6.333 1.00 1.00 H new ATOM 0 HD23 LEU A 78 78.741 -5.937 5.915 1.00 1.00 H new