USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=7 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 -61:sc= 2.58! USER MOD Set 1.2: A 65 THR OG1 : rot -63:sc= 1.32! USER MOD Single : A 60 CYS SG : rot 102:sc= 0.611 USER MOD Single : A 68 CYS SG : rot 57:sc= -4.98! USER MOD Single : A 73 CYS SG : rot 180:sc= 0.00355 USER MOD Single : A 74 ASN :FLIP amide:sc= -4.79! C(o=-5.5!,f=-4.8!) USER MOD Single : A 75 HIS : no HD1:sc= -1.19! C(o=-1.2!,f=-1.7!) USER MOD Single : A 76 CYS SG : rot 49:sc=-0.00734 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 85.154 11.211 -2.924 1.00 1.00 N ATOM 878 CA GLY A 59 83.976 12.062 -3.272 1.00 1.00 C ATOM 879 C GLY A 59 83.149 11.364 -4.354 1.00 1.00 C ATOM 880 O GLY A 59 82.516 12.001 -5.173 1.00 1.00 O ATOM 0 HA2 GLY A 59 83.365 12.236 -2.387 1.00 1.00 H new ATOM 0 HA3 GLY A 59 84.310 13.038 -3.626 1.00 1.00 H new ATOM 884 N CYS A 60 83.150 10.059 -4.362 1.00 1.00 N ATOM 885 CA CYS A 60 82.366 9.316 -5.388 1.00 1.00 C ATOM 886 C CYS A 60 80.963 9.919 -5.496 1.00 1.00 C ATOM 887 O CYS A 60 80.674 10.686 -6.394 1.00 1.00 O ATOM 888 CB CYS A 60 82.261 7.844 -4.977 1.00 1.00 C ATOM 889 SG CYS A 60 82.269 7.723 -3.171 1.00 1.00 S ATOM 0 H CYS A 60 83.661 9.474 -3.701 1.00 1.00 H new ATOM 0 HA CYS A 60 82.866 9.390 -6.354 1.00 1.00 H new ATOM 0 HB2 CYS A 60 81.346 7.407 -5.378 1.00 1.00 H new ATOM 0 HB3 CYS A 60 83.094 7.278 -5.394 1.00 1.00 H new ATOM 0 HG CYS A 60 81.056 7.531 -2.744 1.00 1.00 H new ATOM 894 N GLY A 61 80.090 9.577 -4.588 1.00 1.00 N ATOM 895 CA GLY A 61 78.703 10.126 -4.633 1.00 1.00 C ATOM 896 C GLY A 61 77.762 9.087 -5.246 1.00 1.00 C ATOM 897 O GLY A 61 77.448 8.087 -4.632 1.00 1.00 O ATOM 0 H GLY A 61 80.277 8.939 -3.814 1.00 1.00 H new ATOM 0 HA2 GLY A 61 78.370 10.385 -3.628 1.00 1.00 H new ATOM 0 HA3 GLY A 61 78.682 11.043 -5.222 1.00 1.00 H new ATOM 901 N THR A 62 77.314 9.319 -6.455 1.00 1.00 N ATOM 902 CA THR A 62 76.390 8.354 -7.128 1.00 1.00 C ATOM 903 C THR A 62 75.476 7.687 -6.096 1.00 1.00 C ATOM 904 O THR A 62 75.277 6.488 -6.110 1.00 1.00 O ATOM 905 CB THR A 62 77.206 7.284 -7.866 1.00 1.00 C ATOM 906 OG1 THR A 62 76.321 6.333 -8.441 1.00 1.00 O ATOM 907 CG2 THR A 62 78.153 6.576 -6.893 1.00 1.00 C ATOM 0 H THR A 62 77.551 10.142 -7.009 1.00 1.00 H new ATOM 0 HA THR A 62 75.774 8.898 -7.845 1.00 1.00 H new ATOM 0 HB THR A 62 77.796 7.762 -8.648 1.00 1.00 H new ATOM 0 HG1 THR A 62 75.804 5.897 -7.732 1.00 1.00 H new ATOM 0 HG21 THR A 62 78.726 5.819 -7.429 1.00 1.00 H new ATOM 0 HG22 THR A 62 78.835 7.304 -6.454 1.00 1.00 H new ATOM 0 HG23 THR A 62 77.573 6.100 -6.103 1.00 1.00 H new ATOM 915 N ASP A 63 74.919 8.455 -5.200 1.00 1.00 N ATOM 916 CA ASP A 63 74.019 7.866 -4.167 1.00 1.00 C ATOM 917 C ASP A 63 72.774 7.285 -4.841 1.00 1.00 C ATOM 918 O ASP A 63 71.843 6.862 -4.184 1.00 1.00 O ATOM 919 CB ASP A 63 73.601 8.956 -3.177 1.00 1.00 C ATOM 920 CG ASP A 63 73.154 10.201 -3.946 1.00 1.00 C ATOM 921 OD1 ASP A 63 74.013 10.883 -4.480 1.00 1.00 O ATOM 922 OD2 ASP A 63 71.961 10.451 -3.987 1.00 1.00 O ATOM 0 H ASP A 63 75.048 9.465 -5.138 1.00 1.00 H new ATOM 0 HA ASP A 63 74.546 7.073 -3.637 1.00 1.00 H new ATOM 0 HB2 ASP A 63 72.790 8.596 -2.544 1.00 1.00 H new ATOM 0 HB3 ASP A 63 74.434 9.202 -2.518 1.00 1.00 H new ATOM 927 N ILE A 64 72.747 7.262 -6.149 1.00 1.00 N ATOM 928 CA ILE A 64 71.560 6.712 -6.869 1.00 1.00 C ATOM 929 C ILE A 64 72.032 5.808 -8.009 1.00 1.00 C ATOM 930 O ILE A 64 71.339 4.897 -8.420 1.00 1.00 O ATOM 931 CB ILE A 64 70.745 7.868 -7.459 1.00 1.00 C ATOM 932 CG1 ILE A 64 70.067 8.661 -6.329 1.00 1.00 C ATOM 933 CG2 ILE A 64 69.686 7.315 -8.418 1.00 1.00 C ATOM 934 CD1 ILE A 64 68.728 8.016 -5.959 1.00 1.00 C ATOM 0 H ILE A 64 73.498 7.601 -6.750 1.00 1.00 H new ATOM 0 HA ILE A 64 70.946 6.141 -6.173 1.00 1.00 H new ATOM 0 HB ILE A 64 71.412 8.534 -8.007 1.00 1.00 H new ATOM 0 HG12 ILE A 64 70.718 8.692 -5.455 1.00 1.00 H new ATOM 0 HG13 ILE A 64 69.907 9.692 -6.644 1.00 1.00 H new ATOM 0 HG21 ILE A 64 69.108 8.139 -8.836 1.00 1.00 H new ATOM 0 HG22 ILE A 64 70.175 6.769 -9.225 1.00 1.00 H new ATOM 0 HG23 ILE A 64 69.020 6.643 -7.877 1.00 1.00 H new ATOM 0 HD11 ILE A 64 68.258 8.587 -5.158 1.00 1.00 H new ATOM 0 HD12 ILE A 64 68.074 8.009 -6.831 1.00 1.00 H new ATOM 0 HD13 ILE A 64 68.897 6.993 -5.624 1.00 1.00 H new ATOM 946 N THR A 65 73.200 6.065 -8.530 1.00 1.00 N ATOM 947 CA THR A 65 73.725 5.241 -9.658 1.00 1.00 C ATOM 948 C THR A 65 72.590 4.929 -10.631 1.00 1.00 C ATOM 949 O THR A 65 72.570 3.898 -11.270 1.00 1.00 O ATOM 950 CB THR A 65 74.309 3.932 -9.123 1.00 1.00 C ATOM 951 OG1 THR A 65 75.335 4.220 -8.183 1.00 1.00 O ATOM 952 CG2 THR A 65 74.889 3.117 -10.283 1.00 1.00 C ATOM 0 H THR A 65 73.818 6.815 -8.221 1.00 1.00 H new ATOM 0 HA THR A 65 74.508 5.798 -10.172 1.00 1.00 H new ATOM 0 HB THR A 65 73.522 3.356 -8.636 1.00 1.00 H new ATOM 0 HG1 THR A 65 76.062 4.701 -8.630 1.00 1.00 H new ATOM 0 HG21 THR A 65 75.305 2.185 -9.901 1.00 1.00 H new ATOM 0 HG22 THR A 65 74.100 2.895 -11.002 1.00 1.00 H new ATOM 0 HG23 THR A 65 75.675 3.691 -10.773 1.00 1.00 H new ATOM 960 N VAL A 66 71.643 5.818 -10.732 1.00 1.00 N ATOM 961 CA VAL A 66 70.483 5.602 -11.646 1.00 1.00 C ATOM 962 C VAL A 66 69.653 4.419 -11.145 1.00 1.00 C ATOM 963 O VAL A 66 68.438 4.460 -11.147 1.00 1.00 O ATOM 964 CB VAL A 66 70.977 5.323 -13.069 1.00 1.00 C ATOM 965 CG1 VAL A 66 69.781 5.286 -14.022 1.00 1.00 C ATOM 966 CG2 VAL A 66 71.935 6.434 -13.500 1.00 1.00 C ATOM 0 H VAL A 66 71.621 6.697 -10.214 1.00 1.00 H new ATOM 0 HA VAL A 66 69.866 6.500 -11.658 1.00 1.00 H new ATOM 0 HB VAL A 66 71.495 4.364 -13.095 1.00 1.00 H new ATOM 0 HG11 VAL A 66 70.129 5.088 -15.036 1.00 1.00 H new ATOM 0 HG12 VAL A 66 69.094 4.498 -13.714 1.00 1.00 H new ATOM 0 HG13 VAL A 66 69.266 6.246 -13.997 1.00 1.00 H new ATOM 0 HG21 VAL A 66 72.288 6.238 -14.512 1.00 1.00 H new ATOM 0 HG22 VAL A 66 71.415 7.392 -13.476 1.00 1.00 H new ATOM 0 HG23 VAL A 66 72.786 6.466 -12.819 1.00 1.00 H new ATOM 976 N ILE A 67 70.296 3.366 -10.713 1.00 1.00 N ATOM 977 CA ILE A 67 69.543 2.180 -10.208 1.00 1.00 C ATOM 978 C ILE A 67 70.181 1.675 -8.910 1.00 1.00 C ATOM 979 O ILE A 67 71.163 0.960 -8.930 1.00 1.00 O ATOM 980 CB ILE A 67 69.573 1.066 -11.258 1.00 1.00 C ATOM 981 CG1 ILE A 67 69.468 1.681 -12.658 1.00 1.00 C ATOM 982 CG2 ILE A 67 68.396 0.110 -11.027 1.00 1.00 C ATOM 983 CD1 ILE A 67 69.395 0.566 -13.702 1.00 1.00 C ATOM 0 H ILE A 67 71.312 3.276 -10.688 1.00 1.00 H new ATOM 0 HA ILE A 67 68.510 2.469 -10.014 1.00 1.00 H new ATOM 0 HB ILE A 67 70.509 0.513 -11.174 1.00 1.00 H new ATOM 0 HG12 ILE A 67 68.582 2.313 -12.723 1.00 1.00 H new ATOM 0 HG13 ILE A 67 70.330 2.319 -12.852 1.00 1.00 H new ATOM 0 HG21 ILE A 67 68.419 -0.682 -11.775 1.00 1.00 H new ATOM 0 HG22 ILE A 67 68.473 -0.328 -10.032 1.00 1.00 H new ATOM 0 HG23 ILE A 67 67.459 0.660 -11.110 1.00 1.00 H new ATOM 0 HD11 ILE A 67 69.320 1.004 -14.697 1.00 1.00 H new ATOM 0 HD12 ILE A 67 70.294 -0.048 -13.642 1.00 1.00 H new ATOM 0 HD13 ILE A 67 68.519 -0.054 -13.512 1.00 1.00 H new ATOM 995 N CYS A 68 69.621 2.032 -7.785 1.00 1.00 N ATOM 996 CA CYS A 68 70.177 1.568 -6.480 1.00 1.00 C ATOM 997 C CYS A 68 69.074 0.837 -5.705 1.00 1.00 C ATOM 998 O CYS A 68 67.905 1.074 -5.920 1.00 1.00 O ATOM 999 CB CYS A 68 70.664 2.780 -5.676 1.00 1.00 C ATOM 1000 SG CYS A 68 72.233 3.384 -6.361 1.00 1.00 S ATOM 0 H CYS A 68 68.797 2.629 -7.713 1.00 1.00 H new ATOM 0 HA CYS A 68 71.015 0.892 -6.648 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.915 3.572 -5.705 1.00 1.00 H new ATOM 0 HB3 CYS A 68 70.796 2.504 -4.630 1.00 1.00 H new ATOM 0 HG CYS A 68 72.074 3.675 -7.618 1.00 1.00 H new ATOM 1005 N PRO A 69 69.437 -0.059 -4.815 1.00 1.00 N ATOM 1006 CA PRO A 69 68.480 -0.852 -4.003 1.00 1.00 C ATOM 1007 C PRO A 69 67.113 -0.180 -3.823 1.00 1.00 C ATOM 1008 O PRO A 69 66.089 -0.772 -4.100 1.00 1.00 O ATOM 1009 CB PRO A 69 69.220 -0.977 -2.675 1.00 1.00 C ATOM 1010 CG PRO A 69 70.677 -1.027 -3.048 1.00 1.00 C ATOM 1011 CD PRO A 69 70.810 -0.429 -4.463 1.00 1.00 C ATOM 0 HA PRO A 69 68.226 -1.802 -4.473 1.00 1.00 H new ATOM 0 HB2 PRO A 69 69.008 -0.130 -2.023 1.00 1.00 H new ATOM 0 HB3 PRO A 69 68.918 -1.876 -2.138 1.00 1.00 H new ATOM 0 HG2 PRO A 69 71.276 -0.461 -2.334 1.00 1.00 H new ATOM 0 HG3 PRO A 69 71.043 -2.053 -3.029 1.00 1.00 H new ATOM 0 HD2 PRO A 69 71.472 0.437 -4.471 1.00 1.00 H new ATOM 0 HD3 PRO A 69 71.222 -1.153 -5.166 1.00 1.00 H new ATOM 1019 N TRP A 70 67.074 1.044 -3.370 1.00 1.00 N ATOM 1020 CA TRP A 70 65.751 1.712 -3.192 1.00 1.00 C ATOM 1021 C TRP A 70 65.033 1.761 -4.544 1.00 1.00 C ATOM 1022 O TRP A 70 63.938 2.275 -4.662 1.00 1.00 O ATOM 1023 CB TRP A 70 65.947 3.138 -2.650 1.00 1.00 C ATOM 1024 CG TRP A 70 67.344 3.600 -2.915 1.00 1.00 C ATOM 1025 CD1 TRP A 70 67.708 4.449 -3.903 1.00 1.00 C ATOM 1026 CD2 TRP A 70 68.566 3.261 -2.196 1.00 1.00 C ATOM 1027 NE1 TRP A 70 69.075 4.652 -3.837 1.00 1.00 N ATOM 1028 CE2 TRP A 70 69.648 3.941 -2.802 1.00 1.00 C ATOM 1029 CE3 TRP A 70 68.836 2.438 -1.088 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 70.954 3.808 -2.327 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 70.149 2.302 -0.607 1.00 1.00 C ATOM 1032 CH2 TRP A 70 71.205 2.986 -1.225 1.00 1.00 C ATOM 0 H TRP A 70 67.888 1.605 -3.118 1.00 1.00 H new ATOM 0 HA TRP A 70 65.151 1.149 -2.477 1.00 1.00 H new ATOM 0 HB2 TRP A 70 65.236 3.816 -3.122 1.00 1.00 H new ATOM 0 HB3 TRP A 70 65.745 3.159 -1.579 1.00 1.00 H new ATOM 0 HD1 TRP A 70 67.041 4.895 -4.625 1.00 1.00 H new ATOM 0 HE1 TRP A 70 69.596 5.254 -4.475 1.00 1.00 H new ATOM 0 HE3 TRP A 70 68.029 1.907 -0.604 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 71.764 4.336 -2.807 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 70.346 1.667 0.244 1.00 1.00 H new ATOM 0 HH2 TRP A 70 72.212 2.878 -0.850 1.00 1.00 H new ATOM 1043 N GLU A 71 65.646 1.223 -5.563 1.00 1.00 N ATOM 1044 CA GLU A 71 65.023 1.220 -6.915 1.00 1.00 C ATOM 1045 C GLU A 71 65.412 -0.077 -7.630 1.00 1.00 C ATOM 1046 O GLU A 71 64.682 -0.591 -8.454 1.00 1.00 O ATOM 1047 CB GLU A 71 65.544 2.415 -7.722 1.00 1.00 C ATOM 1048 CG GLU A 71 64.933 3.713 -7.189 1.00 1.00 C ATOM 1049 CD GLU A 71 63.452 3.776 -7.566 1.00 1.00 C ATOM 1050 OE1 GLU A 71 63.160 3.742 -8.750 1.00 1.00 O ATOM 1051 OE2 GLU A 71 62.634 3.857 -6.664 1.00 1.00 O ATOM 0 H GLU A 71 66.564 0.780 -5.514 1.00 1.00 H new ATOM 0 HA GLU A 71 63.939 1.290 -6.824 1.00 1.00 H new ATOM 0 HB2 GLU A 71 66.631 2.462 -7.657 1.00 1.00 H new ATOM 0 HB3 GLU A 71 65.292 2.291 -8.775 1.00 1.00 H new ATOM 0 HG2 GLU A 71 65.045 3.762 -6.106 1.00 1.00 H new ATOM 0 HG3 GLU A 71 65.461 4.572 -7.603 1.00 1.00 H new ATOM 1058 N ALA A 72 66.568 -0.603 -7.320 1.00 1.00 N ATOM 1059 CA ALA A 72 67.027 -1.862 -7.976 1.00 1.00 C ATOM 1060 C ALA A 72 66.313 -3.068 -7.360 1.00 1.00 C ATOM 1061 O ALA A 72 65.224 -3.430 -7.758 1.00 1.00 O ATOM 1062 CB ALA A 72 68.536 -2.018 -7.777 1.00 1.00 C ATOM 0 H ALA A 72 67.217 -0.212 -6.637 1.00 1.00 H new ATOM 0 HA ALA A 72 66.795 -1.812 -9.040 1.00 1.00 H new ATOM 0 HB1 ALA A 72 68.873 -2.937 -8.256 1.00 1.00 H new ATOM 0 HB2 ALA A 72 69.052 -1.167 -8.222 1.00 1.00 H new ATOM 0 HB3 ALA A 72 68.760 -2.061 -6.711 1.00 1.00 H new ATOM 1068 N CYS A 73 66.930 -3.700 -6.397 1.00 1.00 N ATOM 1069 CA CYS A 73 66.300 -4.892 -5.761 1.00 1.00 C ATOM 1070 C CYS A 73 65.257 -4.439 -4.738 1.00 1.00 C ATOM 1071 O CYS A 73 64.284 -5.122 -4.488 1.00 1.00 O ATOM 1072 CB CYS A 73 67.375 -5.723 -5.056 1.00 1.00 C ATOM 1073 SG CYS A 73 68.764 -6.000 -6.185 1.00 1.00 S ATOM 0 H CYS A 73 67.843 -3.442 -6.024 1.00 1.00 H new ATOM 0 HA CYS A 73 65.816 -5.496 -6.529 1.00 1.00 H new ATOM 0 HB2 CYS A 73 67.719 -5.207 -4.160 1.00 1.00 H new ATOM 0 HB3 CYS A 73 66.959 -6.678 -4.734 1.00 1.00 H new ATOM 0 HG CYS A 73 69.677 -6.704 -5.585 1.00 1.00 H new ATOM 1078 N ASN A 74 65.455 -3.293 -4.141 1.00 1.00 N ATOM 1079 CA ASN A 74 64.479 -2.795 -3.128 1.00 1.00 C ATOM 1080 C ASN A 74 64.056 -3.947 -2.213 1.00 1.00 C ATOM 1081 O ASN A 74 62.986 -3.937 -1.637 1.00 1.00 O ATOM 1082 CB ASN A 74 63.250 -2.214 -3.837 1.00 1.00 C ATOM 1083 CG ASN A 74 62.438 -3.342 -4.477 1.00 1.00 C ATOM 1084 OD1 ASN A 74 62.711 -3.713 -5.698 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 61.547 -3.891 -3.860 1.00 1.00 N flip ATOM 0 H ASN A 74 66.252 -2.680 -4.312 1.00 1.00 H new ATOM 0 HA ASN A 74 64.947 -2.014 -2.528 1.00 1.00 H new ATOM 0 HB2 ASN A 74 62.632 -1.668 -3.124 1.00 1.00 H new ATOM 0 HB3 ASN A 74 63.562 -1.501 -4.600 1.00 1.00 H new ATOM 0 HD21 ASN A 74 61.334 -3.601 -2.906 1.00 1.00 H new ATOM 0 HD22 ASN A 74 61.012 -4.642 -4.296 1.00 1.00 H new ATOM 1092 N HIS A 75 64.893 -4.940 -2.076 1.00 1.00 N ATOM 1093 CA HIS A 75 64.548 -6.094 -1.199 1.00 1.00 C ATOM 1094 C HIS A 75 65.828 -6.846 -0.826 1.00 1.00 C ATOM 1095 O HIS A 75 65.799 -8.013 -0.489 1.00 1.00 O ATOM 1096 CB HIS A 75 63.599 -7.037 -1.944 1.00 1.00 C ATOM 1097 CG HIS A 75 63.247 -8.199 -1.056 1.00 1.00 C ATOM 1098 ND1 HIS A 75 63.699 -9.486 -1.309 1.00 1.00 N ATOM 1099 CD2 HIS A 75 62.487 -8.285 0.085 1.00 1.00 C ATOM 1100 CE1 HIS A 75 63.213 -10.285 -0.340 1.00 1.00 C ATOM 1101 NE2 HIS A 75 62.470 -9.601 0.532 1.00 1.00 N ATOM 0 H HIS A 75 65.802 -5.001 -2.535 1.00 1.00 H new ATOM 0 HA HIS A 75 64.060 -5.732 -0.294 1.00 1.00 H new ATOM 0 HB2 HIS A 75 62.695 -6.503 -2.238 1.00 1.00 H new ATOM 0 HB3 HIS A 75 64.070 -7.395 -2.860 1.00 1.00 H new ATOM 0 HD2 HIS A 75 61.981 -7.458 0.561 1.00 1.00 H new ATOM 0 HE1 HIS A 75 63.401 -11.347 -0.277 1.00 1.00 H new ATOM 0 HE2 HIS A 75 61.990 -9.967 1.354 1.00 1.00 H new ATOM 1110 N CYS A 76 66.953 -6.185 -0.881 1.00 1.00 N ATOM 1111 CA CYS A 76 68.233 -6.859 -0.526 1.00 1.00 C ATOM 1112 C CYS A 76 68.255 -7.141 0.977 1.00 1.00 C ATOM 1113 O CYS A 76 68.568 -6.283 1.777 1.00 1.00 O ATOM 1114 CB CYS A 76 69.411 -5.954 -0.900 1.00 1.00 C ATOM 1115 SG CYS A 76 68.992 -4.229 -0.521 1.00 1.00 S ATOM 0 H CYS A 76 67.040 -5.207 -1.157 1.00 1.00 H new ATOM 0 HA CYS A 76 68.316 -7.798 -1.073 1.00 1.00 H new ATOM 0 HB2 CYS A 76 70.302 -6.253 -0.348 1.00 1.00 H new ATOM 0 HB3 CYS A 76 69.642 -6.059 -1.960 1.00 1.00 H new ATOM 0 HG CYS A 76 68.524 -4.152 0.690 1.00 1.00 H new ATOM 1120 N GLU A 77 67.914 -8.336 1.366 1.00 1.00 N ATOM 1121 CA GLU A 77 67.909 -8.676 2.817 1.00 1.00 C ATOM 1122 C GLU A 77 69.314 -8.467 3.390 1.00 1.00 C ATOM 1123 O GLU A 77 70.259 -8.223 2.666 1.00 1.00 O ATOM 1124 CB GLU A 77 67.486 -10.140 2.995 1.00 1.00 C ATOM 1125 CG GLU A 77 66.728 -10.304 4.316 1.00 1.00 C ATOM 1126 CD GLU A 77 66.576 -11.792 4.636 1.00 1.00 C ATOM 1127 OE1 GLU A 77 67.505 -12.357 5.188 1.00 1.00 O ATOM 1128 OE2 GLU A 77 65.532 -12.341 4.323 1.00 1.00 O ATOM 0 H GLU A 77 67.638 -9.094 0.742 1.00 1.00 H new ATOM 0 HA GLU A 77 67.205 -8.032 3.345 1.00 1.00 H new ATOM 0 HB2 GLU A 77 66.855 -10.450 2.162 1.00 1.00 H new ATOM 0 HB3 GLU A 77 68.364 -10.786 2.986 1.00 1.00 H new ATOM 0 HG2 GLU A 77 67.265 -9.801 5.120 1.00 1.00 H new ATOM 0 HG3 GLU A 77 65.747 -9.834 4.245 1.00 1.00 H new ATOM 1135 N LEU A 78 69.459 -8.560 4.683 1.00 1.00 N ATOM 1136 CA LEU A 78 70.803 -8.364 5.298 1.00 1.00 C ATOM 1137 C LEU A 78 70.851 -9.070 6.655 1.00 1.00 C ATOM 1138 O LEU A 78 71.730 -8.831 7.459 1.00 1.00 O ATOM 1139 CB LEU A 78 71.070 -6.867 5.484 1.00 1.00 C ATOM 1140 CG LEU A 78 69.876 -6.199 6.182 1.00 1.00 C ATOM 1141 CD1 LEU A 78 69.863 -6.555 7.677 1.00 1.00 C ATOM 1142 CD2 LEU A 78 69.985 -4.680 6.022 1.00 1.00 C ATOM 0 H LEU A 78 68.706 -8.763 5.340 1.00 1.00 H new ATOM 0 HA LEU A 78 71.567 -8.786 4.644 1.00 1.00 H new ATOM 0 HB2 LEU A 78 71.974 -6.722 6.075 1.00 1.00 H new ATOM 0 HB3 LEU A 78 71.244 -6.398 4.516 1.00 1.00 H new ATOM 0 HG LEU A 78 68.952 -6.557 5.727 1.00 1.00 H new ATOM 0 HD11 LEU A 78 69.011 -6.074 8.158 1.00 1.00 H new ATOM 0 HD12 LEU A 78 69.783 -7.636 7.793 1.00 1.00 H new ATOM 0 HD13 LEU A 78 70.786 -6.208 8.142 1.00 1.00 H new ATOM 0 HD21 LEU A 78 69.140 -4.201 6.516 1.00 1.00 H new ATOM 0 HD22 LEU A 78 70.914 -4.332 6.474 1.00 1.00 H new ATOM 0 HD23 LEU A 78 69.979 -4.424 4.962 1.00 1.00 H new