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= -1.98! USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.426! USER MOD Single : A 65 THR OG1 : rot -55:sc= 1.19 USER MOD Single : A 68 CYS SG : rot 180:sc= -1.56 USER MOD Single : A 73 CYS SG : rot 70:sc= 1.19 USER MOD Single : A 74 ASN : amide:sc= -0.255 X(o=-0.25,f=-0.063) USER MOD Single : A 75 HIS : no HD1:sc= -2.7! C(o=-2.7!,f=-5.8!) USER MOD Single : A 76 CYS SG : rot 20:sc= 0.805 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 67.293 3.349 -7.545 1.00 1.00 N ATOM 878 CA GLY A 59 65.978 3.906 -7.111 1.00 1.00 C ATOM 879 C GLY A 59 66.000 4.134 -5.600 1.00 1.00 C ATOM 880 O GLY A 59 65.388 5.052 -5.092 1.00 1.00 O ATOM 0 HA2 GLY A 59 65.779 4.844 -7.629 1.00 1.00 H new ATOM 0 HA3 GLY A 59 65.174 3.219 -7.375 1.00 1.00 H new ATOM 884 N CYS A 60 66.703 3.306 -4.877 1.00 1.00 N ATOM 885 CA CYS A 60 66.766 3.478 -3.399 1.00 1.00 C ATOM 886 C CYS A 60 65.354 3.388 -2.817 1.00 1.00 C ATOM 887 O CYS A 60 64.512 4.229 -3.061 1.00 1.00 O ATOM 888 CB CYS A 60 67.379 4.844 -3.074 1.00 1.00 C ATOM 889 SG CYS A 60 68.651 4.649 -1.801 1.00 1.00 S ATOM 0 H CYS A 60 67.236 2.518 -5.246 1.00 1.00 H new ATOM 0 HA CYS A 60 67.384 2.694 -2.962 1.00 1.00 H new ATOM 0 HB2 CYS A 60 67.813 5.282 -3.973 1.00 1.00 H new ATOM 0 HB3 CYS A 60 66.605 5.529 -2.727 1.00 1.00 H new ATOM 0 HG CYS A 60 69.172 5.808 -1.527 1.00 1.00 H new ATOM 894 N GLY A 61 65.093 2.361 -2.060 1.00 1.00 N ATOM 895 CA GLY A 61 63.742 2.183 -1.462 1.00 1.00 C ATOM 896 C GLY A 61 63.424 0.690 -1.435 1.00 1.00 C ATOM 897 O GLY A 61 62.461 0.256 -0.833 1.00 1.00 O ATOM 0 H GLY A 61 65.765 1.630 -1.828 1.00 1.00 H new ATOM 0 HA2 GLY A 61 63.716 2.595 -0.453 1.00 1.00 H new ATOM 0 HA3 GLY A 61 62.994 2.720 -2.046 1.00 1.00 H new ATOM 901 N THR A 62 64.239 -0.097 -2.087 1.00 1.00 N ATOM 902 CA THR A 62 64.013 -1.573 -2.114 1.00 1.00 C ATOM 903 C THR A 62 65.249 -2.281 -1.551 1.00 1.00 C ATOM 904 O THR A 62 65.229 -2.806 -0.456 1.00 1.00 O ATOM 905 CB THR A 62 63.772 -2.026 -3.558 1.00 1.00 C ATOM 906 OG1 THR A 62 65.020 -2.179 -4.219 1.00 1.00 O ATOM 907 CG2 THR A 62 62.930 -0.979 -4.290 1.00 1.00 C ATOM 0 H THR A 62 65.057 0.222 -2.606 1.00 1.00 H new ATOM 0 HA THR A 62 63.142 -1.824 -1.509 1.00 1.00 H new ATOM 0 HB THR A 62 63.242 -2.978 -3.556 1.00 1.00 H new ATOM 0 HG1 THR A 62 64.868 -2.470 -5.142 1.00 1.00 H new ATOM 0 HG21 THR A 62 62.759 -1.302 -5.317 1.00 1.00 H new ATOM 0 HG22 THR A 62 61.972 -0.862 -3.782 1.00 1.00 H new ATOM 0 HG23 THR A 62 63.458 -0.025 -4.293 1.00 1.00 H new ATOM 915 N ASP A 63 66.326 -2.293 -2.288 1.00 1.00 N ATOM 916 CA ASP A 63 67.561 -2.960 -1.790 1.00 1.00 C ATOM 917 C ASP A 63 68.146 -2.137 -0.642 1.00 1.00 C ATOM 918 O ASP A 63 68.589 -2.669 0.356 1.00 1.00 O ATOM 919 CB ASP A 63 68.585 -3.053 -2.923 1.00 1.00 C ATOM 920 CG ASP A 63 68.929 -1.647 -3.417 1.00 1.00 C ATOM 921 OD1 ASP A 63 68.009 -0.876 -3.637 1.00 1.00 O ATOM 922 OD2 ASP A 63 70.106 -1.364 -3.567 1.00 1.00 O ATOM 0 H ASP A 63 66.404 -1.870 -3.213 1.00 1.00 H new ATOM 0 HA ASP A 63 67.320 -3.963 -1.439 1.00 1.00 H new ATOM 0 HB2 ASP A 63 69.486 -3.557 -2.573 1.00 1.00 H new ATOM 0 HB3 ASP A 63 68.184 -3.650 -3.742 1.00 1.00 H new ATOM 927 N ILE A 64 68.145 -0.838 -0.777 1.00 1.00 N ATOM 928 CA ILE A 64 68.696 0.028 0.304 1.00 1.00 C ATOM 929 C ILE A 64 67.562 0.421 1.250 1.00 1.00 C ATOM 930 O ILE A 64 67.792 0.880 2.351 1.00 1.00 O ATOM 931 CB ILE A 64 69.330 1.283 -0.327 1.00 1.00 C ATOM 932 CG1 ILE A 64 70.823 1.038 -0.555 1.00 1.00 C ATOM 933 CG2 ILE A 64 69.148 2.476 0.613 1.00 1.00 C ATOM 934 CD1 ILE A 64 71.595 1.358 0.727 1.00 1.00 C ATOM 0 H ILE A 64 67.786 -0.339 -1.591 1.00 1.00 H new ATOM 0 HA ILE A 64 69.461 -0.508 0.867 1.00 1.00 H new ATOM 0 HB ILE A 64 68.845 1.495 -1.280 1.00 1.00 H new ATOM 0 HG12 ILE A 64 70.992 0.001 -0.844 1.00 1.00 H new ATOM 0 HG13 ILE A 64 71.183 1.660 -1.374 1.00 1.00 H new ATOM 0 HG21 ILE A 64 69.597 3.363 0.166 1.00 1.00 H new ATOM 0 HG22 ILE A 64 68.085 2.651 0.777 1.00 1.00 H new ATOM 0 HG23 ILE A 64 69.633 2.265 1.566 1.00 1.00 H new ATOM 0 HD11 ILE A 64 72.659 1.183 0.564 1.00 1.00 H new ATOM 0 HD12 ILE A 64 71.436 2.402 0.997 1.00 1.00 H new ATOM 0 HD13 ILE A 64 71.241 0.717 1.534 1.00 1.00 H new ATOM 946 N THR A 65 66.339 0.241 0.824 1.00 1.00 N ATOM 947 CA THR A 65 65.172 0.607 1.685 1.00 1.00 C ATOM 948 C THR A 65 65.572 1.766 2.595 1.00 1.00 C ATOM 949 O THR A 65 65.282 1.775 3.774 1.00 1.00 O ATOM 950 CB THR A 65 64.753 -0.599 2.534 1.00 1.00 C ATOM 951 OG1 THR A 65 63.749 -0.200 3.456 1.00 1.00 O ATOM 952 CG2 THR A 65 65.966 -1.135 3.297 1.00 1.00 C ATOM 0 H THR A 65 66.096 -0.146 -0.088 1.00 1.00 H new ATOM 0 HA THR A 65 64.332 0.904 1.058 1.00 1.00 H new ATOM 0 HB THR A 65 64.361 -1.382 1.885 1.00 1.00 H new ATOM 0 HG1 THR A 65 64.076 0.554 3.989 1.00 1.00 H new ATOM 0 HG21 THR A 65 65.667 -1.992 3.900 1.00 1.00 H new ATOM 0 HG22 THR A 65 66.736 -1.441 2.588 1.00 1.00 H new ATOM 0 HG23 THR A 65 66.361 -0.354 3.947 1.00 1.00 H new ATOM 960 N VAL A 66 66.260 2.732 2.046 1.00 1.00 N ATOM 961 CA VAL A 66 66.721 3.895 2.858 1.00 1.00 C ATOM 962 C VAL A 66 67.787 3.417 3.849 1.00 1.00 C ATOM 963 O VAL A 66 68.777 4.081 4.081 1.00 1.00 O ATOM 964 CB VAL A 66 65.540 4.507 3.618 1.00 1.00 C ATOM 965 CG1 VAL A 66 65.916 5.907 4.106 1.00 1.00 C ATOM 966 CG2 VAL A 66 64.330 4.601 2.687 1.00 1.00 C ATOM 0 H VAL A 66 66.524 2.765 1.061 1.00 1.00 H new ATOM 0 HA VAL A 66 67.143 4.655 2.201 1.00 1.00 H new ATOM 0 HB VAL A 66 65.294 3.878 4.474 1.00 1.00 H new ATOM 0 HG11 VAL A 66 65.075 6.342 4.647 1.00 1.00 H new ATOM 0 HG12 VAL A 66 66.779 5.842 4.769 1.00 1.00 H new ATOM 0 HG13 VAL A 66 66.162 6.536 3.251 1.00 1.00 H new ATOM 0 HG21 VAL A 66 63.489 5.036 3.226 1.00 1.00 H new ATOM 0 HG22 VAL A 66 64.577 5.230 1.832 1.00 1.00 H new ATOM 0 HG23 VAL A 66 64.061 3.604 2.339 1.00 1.00 H new ATOM 976 N ILE A 67 67.591 2.259 4.421 1.00 1.00 N ATOM 977 CA ILE A 67 68.583 1.706 5.389 1.00 1.00 C ATOM 978 C ILE A 67 68.788 0.217 5.101 1.00 1.00 C ATOM 979 O ILE A 67 68.059 -0.620 5.594 1.00 1.00 O ATOM 980 CB ILE A 67 68.063 1.875 6.822 1.00 1.00 C ATOM 981 CG1 ILE A 67 68.042 3.362 7.183 1.00 1.00 C ATOM 982 CG2 ILE A 67 68.983 1.130 7.791 1.00 1.00 C ATOM 983 CD1 ILE A 67 66.607 3.790 7.499 1.00 1.00 C ATOM 0 H ILE A 67 66.777 1.666 4.257 1.00 1.00 H new ATOM 0 HA ILE A 67 69.527 2.240 5.283 1.00 1.00 H new ATOM 0 HB ILE A 67 67.055 1.467 6.893 1.00 1.00 H new ATOM 0 HG12 ILE A 67 68.686 3.548 8.043 1.00 1.00 H new ATOM 0 HG13 ILE A 67 68.436 3.953 6.356 1.00 1.00 H new ATOM 0 HG21 ILE A 67 68.613 1.250 8.809 1.00 1.00 H new ATOM 0 HG22 ILE A 67 69.001 0.071 7.534 1.00 1.00 H new ATOM 0 HG23 ILE A 67 69.992 1.537 7.721 1.00 1.00 H new ATOM 0 HD11 ILE A 67 66.591 4.849 7.756 1.00 1.00 H new ATOM 0 HD12 ILE A 67 65.976 3.619 6.627 1.00 1.00 H new ATOM 0 HD13 ILE A 67 66.230 3.207 8.339 1.00 1.00 H new ATOM 995 N CYS A 68 69.768 -0.127 4.316 1.00 1.00 N ATOM 996 CA CYS A 68 69.998 -1.568 4.019 1.00 1.00 C ATOM 997 C CYS A 68 70.421 -2.284 5.307 1.00 1.00 C ATOM 998 O CYS A 68 71.318 -1.843 5.997 1.00 1.00 O ATOM 999 CB CYS A 68 71.106 -1.700 2.972 1.00 1.00 C ATOM 1000 SG CYS A 68 71.617 -3.432 2.847 1.00 1.00 S ATOM 0 H CYS A 68 70.416 0.521 3.869 1.00 1.00 H new ATOM 0 HA CYS A 68 69.082 -2.017 3.634 1.00 1.00 H new ATOM 0 HB2 CYS A 68 70.751 -1.344 2.005 1.00 1.00 H new ATOM 0 HB3 CYS A 68 71.957 -1.078 3.248 1.00 1.00 H new ATOM 0 HG CYS A 68 72.558 -3.544 1.957 1.00 1.00 H new ATOM 1005 N PRO A 69 69.779 -3.380 5.646 1.00 1.00 N ATOM 1006 CA PRO A 69 70.107 -4.147 6.883 1.00 1.00 C ATOM 1007 C PRO A 69 71.618 -4.266 7.117 1.00 1.00 C ATOM 1008 O PRO A 69 72.062 -4.645 8.182 1.00 1.00 O ATOM 1009 CB PRO A 69 69.489 -5.521 6.622 1.00 1.00 C ATOM 1010 CG PRO A 69 68.330 -5.255 5.717 1.00 1.00 C ATOM 1011 CD PRO A 69 68.679 -4.008 4.895 1.00 1.00 C ATOM 0 HA PRO A 69 69.725 -3.658 7.779 1.00 1.00 H new ATOM 0 HB2 PRO A 69 70.207 -6.195 6.156 1.00 1.00 H new ATOM 0 HB3 PRO A 69 69.166 -5.992 7.550 1.00 1.00 H new ATOM 0 HG2 PRO A 69 68.147 -6.108 5.064 1.00 1.00 H new ATOM 0 HG3 PRO A 69 67.419 -5.094 6.294 1.00 1.00 H new ATOM 0 HD2 PRO A 69 68.986 -4.271 3.883 1.00 1.00 H new ATOM 0 HD3 PRO A 69 67.824 -3.338 4.805 1.00 1.00 H new ATOM 1019 N TRP A 70 72.408 -3.946 6.130 1.00 1.00 N ATOM 1020 CA TRP A 70 73.886 -4.041 6.292 1.00 1.00 C ATOM 1021 C TRP A 70 74.395 -2.819 7.068 1.00 1.00 C ATOM 1022 O TRP A 70 75.442 -2.855 7.684 1.00 1.00 O ATOM 1023 CB TRP A 70 74.544 -4.077 4.905 1.00 1.00 C ATOM 1024 CG TRP A 70 74.639 -5.492 4.432 1.00 1.00 C ATOM 1025 CD1 TRP A 70 75.793 -6.154 4.188 1.00 1.00 C ATOM 1026 CD2 TRP A 70 73.560 -6.429 4.143 1.00 1.00 C ATOM 1027 NE1 TRP A 70 75.493 -7.437 3.768 1.00 1.00 N ATOM 1028 CE2 TRP A 70 74.131 -7.656 3.723 1.00 1.00 C ATOM 1029 CE3 TRP A 70 72.159 -6.337 4.203 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 73.336 -8.751 3.375 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 71.358 -7.434 3.855 1.00 1.00 C ATOM 1032 CH2 TRP A 70 71.944 -8.638 3.442 1.00 1.00 C ATOM 0 H TRP A 70 72.093 -3.622 5.216 1.00 1.00 H new ATOM 0 HA TRP A 70 74.137 -4.948 6.841 1.00 1.00 H new ATOM 0 HB2 TRP A 70 73.961 -3.485 4.199 1.00 1.00 H new ATOM 0 HB3 TRP A 70 75.537 -3.631 4.951 1.00 1.00 H new ATOM 0 HD1 TRP A 70 76.787 -5.747 4.303 1.00 1.00 H new ATOM 0 HE1 TRP A 70 76.193 -8.136 3.521 1.00 1.00 H new ATOM 0 HE3 TRP A 70 71.696 -5.414 4.520 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 73.793 -9.677 3.057 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 70.282 -7.350 3.906 1.00 1.00 H new ATOM 0 HH2 TRP A 70 71.320 -9.479 3.175 1.00 1.00 H new ATOM 1043 N GLU A 71 73.665 -1.736 7.038 1.00 1.00 N ATOM 1044 CA GLU A 71 74.107 -0.509 7.766 1.00 1.00 C ATOM 1045 C GLU A 71 74.343 -0.836 9.243 1.00 1.00 C ATOM 1046 O GLU A 71 74.805 -0.009 10.004 1.00 1.00 O ATOM 1047 CB GLU A 71 73.024 0.567 7.651 1.00 1.00 C ATOM 1048 CG GLU A 71 72.946 1.062 6.205 1.00 1.00 C ATOM 1049 CD GLU A 71 74.075 2.061 5.946 1.00 1.00 C ATOM 1050 OE1 GLU A 71 74.976 2.133 6.766 1.00 1.00 O ATOM 1051 OE2 GLU A 71 74.020 2.737 4.932 1.00 1.00 O ATOM 0 H GLU A 71 72.779 -1.647 6.540 1.00 1.00 H new ATOM 0 HA GLU A 71 75.036 -0.146 7.326 1.00 1.00 H new ATOM 0 HB2 GLU A 71 72.060 0.162 7.960 1.00 1.00 H new ATOM 0 HB3 GLU A 71 73.250 1.398 8.319 1.00 1.00 H new ATOM 0 HG2 GLU A 71 73.026 0.221 5.517 1.00 1.00 H new ATOM 0 HG3 GLU A 71 71.980 1.533 6.022 1.00 1.00 H new ATOM 1058 N ALA A 72 74.024 -2.031 9.656 1.00 1.00 N ATOM 1059 CA ALA A 72 74.224 -2.405 11.087 1.00 1.00 C ATOM 1060 C ALA A 72 75.709 -2.311 11.456 1.00 1.00 C ATOM 1061 O ALA A 72 76.090 -2.553 12.585 1.00 1.00 O ATOM 1062 CB ALA A 72 73.734 -3.838 11.308 1.00 1.00 C ATOM 0 H ALA A 72 73.633 -2.766 9.066 1.00 1.00 H new ATOM 0 HA ALA A 72 73.659 -1.719 11.717 1.00 1.00 H new ATOM 0 HB1 ALA A 72 73.878 -4.115 12.352 1.00 1.00 H new ATOM 0 HB2 ALA A 72 72.675 -3.903 11.059 1.00 1.00 H new ATOM 0 HB3 ALA A 72 74.299 -4.518 10.671 1.00 1.00 H new ATOM 1068 N CYS A 73 76.552 -1.962 10.522 1.00 1.00 N ATOM 1069 CA CYS A 73 78.007 -1.857 10.836 1.00 1.00 C ATOM 1070 C CYS A 73 78.284 -0.530 11.545 1.00 1.00 C ATOM 1071 O CYS A 73 79.271 -0.380 12.237 1.00 1.00 O ATOM 1072 CB CYS A 73 78.818 -1.917 9.539 1.00 1.00 C ATOM 1073 SG CYS A 73 78.346 -3.388 8.595 1.00 1.00 S ATOM 0 H CYS A 73 76.298 -1.746 9.558 1.00 1.00 H new ATOM 0 HA CYS A 73 78.295 -2.684 11.485 1.00 1.00 H new ATOM 0 HB2 CYS A 73 78.641 -1.020 8.946 1.00 1.00 H new ATOM 0 HB3 CYS A 73 79.884 -1.944 9.766 1.00 1.00 H new ATOM 0 HG CYS A 73 77.141 -3.238 8.132 1.00 1.00 H new ATOM 1078 N ASN A 74 77.421 0.436 11.372 1.00 1.00 N ATOM 1079 CA ASN A 74 77.626 1.762 12.029 1.00 1.00 C ATOM 1080 C ASN A 74 78.917 2.407 11.514 1.00 1.00 C ATOM 1081 O ASN A 74 79.188 3.563 11.771 1.00 1.00 O ATOM 1082 CB ASN A 74 77.720 1.577 13.546 1.00 1.00 C ATOM 1083 CG ASN A 74 77.617 2.940 14.232 1.00 1.00 C ATOM 1084 OD1 ASN A 74 76.532 3.423 14.490 1.00 1.00 O ATOM 1085 ND2 ASN A 74 78.708 3.586 14.541 1.00 1.00 N ATOM 0 H ASN A 74 76.579 0.364 10.801 1.00 1.00 H new ATOM 0 HA ASN A 74 76.781 2.409 11.792 1.00 1.00 H new ATOM 0 HB2 ASN A 74 76.921 0.922 13.894 1.00 1.00 H new ATOM 0 HB3 ASN A 74 78.663 1.097 13.807 1.00 1.00 H new ATOM 0 HD21 ASN A 74 78.650 4.496 14.999 1.00 1.00 H new ATOM 0 HD22 ASN A 74 79.619 3.181 14.325 1.00 1.00 H new ATOM 1092 N HIS A 75 79.716 1.672 10.789 1.00 1.00 N ATOM 1093 CA HIS A 75 80.987 2.246 10.260 1.00 1.00 C ATOM 1094 C HIS A 75 80.678 3.478 9.405 1.00 1.00 C ATOM 1095 O HIS A 75 79.910 3.415 8.466 1.00 1.00 O ATOM 1096 CB HIS A 75 81.692 1.190 9.405 1.00 1.00 C ATOM 1097 CG HIS A 75 82.858 1.816 8.691 1.00 1.00 C ATOM 1098 ND1 HIS A 75 83.368 1.297 7.510 1.00 1.00 N ATOM 1099 CD2 HIS A 75 83.626 2.919 8.979 1.00 1.00 C ATOM 1100 CE1 HIS A 75 84.395 2.078 7.132 1.00 1.00 C ATOM 1101 NE2 HIS A 75 84.593 3.079 7.992 1.00 1.00 N ATOM 0 H HIS A 75 79.544 0.698 10.540 1.00 1.00 H new ATOM 0 HA HIS A 75 81.632 2.539 11.088 1.00 1.00 H new ATOM 0 HB2 HIS A 75 82.036 0.369 10.034 1.00 1.00 H new ATOM 0 HB3 HIS A 75 80.994 0.767 8.682 1.00 1.00 H new ATOM 0 HD2 HIS A 75 83.498 3.561 9.838 1.00 1.00 H new ATOM 0 HE1 HIS A 75 84.986 1.915 6.243 1.00 1.00 H new ATOM 0 HE2 HIS A 75 85.304 3.808 7.937 1.00 1.00 H new ATOM 1110 N CYS A 76 81.269 4.600 9.720 1.00 1.00 N ATOM 1111 CA CYS A 76 81.004 5.832 8.923 1.00 1.00 C ATOM 1112 C CYS A 76 82.231 6.747 8.963 1.00 1.00 C ATOM 1113 O CYS A 76 82.664 7.265 7.953 1.00 1.00 O ATOM 1114 CB CYS A 76 79.800 6.571 9.514 1.00 1.00 C ATOM 1115 SG CYS A 76 78.273 5.750 8.994 1.00 1.00 S ATOM 0 H CYS A 76 81.923 4.716 10.494 1.00 1.00 H new ATOM 0 HA CYS A 76 80.794 5.555 7.890 1.00 1.00 H new ATOM 0 HB2 CYS A 76 79.866 6.584 10.602 1.00 1.00 H new ATOM 0 HB3 CYS A 76 79.798 7.609 9.182 1.00 1.00 H new ATOM 0 HG CYS A 76 78.539 4.533 8.623 1.00 1.00 H new ATOM 1120 N GLU A 77 82.788 6.963 10.124 1.00 1.00 N ATOM 1121 CA GLU A 77 83.977 7.859 10.228 1.00 1.00 C ATOM 1122 C GLU A 77 85.164 7.254 9.473 1.00 1.00 C ATOM 1123 O GLU A 77 85.171 7.184 8.260 1.00 1.00 O ATOM 1124 CB GLU A 77 84.352 8.043 11.700 1.00 1.00 C ATOM 1125 CG GLU A 77 83.370 9.013 12.360 1.00 1.00 C ATOM 1126 CD GLU A 77 83.662 10.438 11.886 1.00 1.00 C ATOM 1127 OE1 GLU A 77 84.590 10.604 11.111 1.00 1.00 O ATOM 1128 OE2 GLU A 77 82.954 11.338 12.306 1.00 1.00 O ATOM 0 H GLU A 77 82.472 6.558 11.005 1.00 1.00 H new ATOM 0 HA GLU A 77 83.730 8.825 9.787 1.00 1.00 H new ATOM 0 HB2 GLU A 77 84.331 7.082 12.214 1.00 1.00 H new ATOM 0 HB3 GLU A 77 85.369 8.427 11.782 1.00 1.00 H new ATOM 0 HG2 GLU A 77 82.346 8.738 12.108 1.00 1.00 H new ATOM 0 HG3 GLU A 77 83.458 8.954 13.445 1.00 1.00 H new ATOM 1135 N LEU A 78 86.176 6.830 10.183 1.00 1.00 N ATOM 1136 CA LEU A 78 87.372 6.244 9.511 1.00 1.00 C ATOM 1137 C LEU A 78 87.166 4.743 9.302 1.00 1.00 C ATOM 1138 O LEU A 78 86.087 4.221 9.495 1.00 1.00 O ATOM 1139 CB LEU A 78 88.610 6.477 10.387 1.00 1.00 C ATOM 1140 CG LEU A 78 89.192 7.861 10.094 1.00 1.00 C ATOM 1141 CD1 LEU A 78 89.935 8.375 11.328 1.00 1.00 C ATOM 1142 CD2 LEU A 78 90.166 7.764 8.917 1.00 1.00 C ATOM 0 H LEU A 78 86.226 6.864 11.201 1.00 1.00 H new ATOM 0 HA LEU A 78 87.514 6.722 8.542 1.00 1.00 H new ATOM 0 HB2 LEU A 78 88.342 6.399 11.441 1.00 1.00 H new ATOM 0 HB3 LEU A 78 89.357 5.708 10.191 1.00 1.00 H new ATOM 0 HG LEU A 78 88.385 8.549 9.844 1.00 1.00 H new ATOM 0 HD11 LEU A 78 90.349 9.361 11.119 1.00 1.00 H new ATOM 0 HD12 LEU A 78 89.243 8.443 12.167 1.00 1.00 H new ATOM 0 HD13 LEU A 78 90.743 7.688 11.579 1.00 1.00 H new ATOM 0 HD21 LEU A 78 90.582 8.749 8.707 1.00 1.00 H new ATOM 0 HD22 LEU A 78 90.973 7.076 9.168 1.00 1.00 H new ATOM 0 HD23 LEU A 78 89.638 7.398 8.037 1.00 1.00 H new