USER MOD reduce.3.24.130724 H: found=0, std=0, add=510, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 511 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 63 SER OG : rot -47:sc= 1.28 USER MOD Set 1.2: A 66 ASN : amide:sc= 0.921 K(o=2.2,f=-3.4!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= -1.13 K(o=-1.1,f=-2.7!) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot -74:sc= 0.381 USER MOD Single : A 77 HIS : no HD1:sc= -2.04 K(o=-2,f=-4.4!) USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 166:sc= 0.0235 USER MOD Single : A 101 ASN : amide:sc= -1.56 K(o=-1.6,f=-5.5!) USER MOD Single : A 106 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 109 HIS : no HD1:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 113 THR OG1 : rot 180:sc= 0 USER MOD Single : A 126 SER OG : rot 180:sc= 0 USER MOD Single : A 132 SER OG : rot -64:sc= 1.05 USER MOD Single : A 133 THR OG1 : rot 180:sc= 0 USER MOD Single : A 134 THR OG1 : rot -20:sc= -0.758 USER MOD Single : A 136 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 919 N LYS A 59 109.052 16.577 -8.177 1.00 0.00 N ATOM 920 CA LYS A 59 109.301 16.271 -6.767 1.00 0.00 C ATOM 921 C LYS A 59 108.053 15.752 -6.046 1.00 0.00 C ATOM 922 O LYS A 59 106.942 16.232 -6.273 1.00 0.00 O ATOM 923 CB LYS A 59 109.810 17.534 -6.063 1.00 0.00 C ATOM 924 CG LYS A 59 110.211 17.214 -4.619 1.00 0.00 C ATOM 925 CD LYS A 59 110.645 18.499 -3.911 1.00 0.00 C ATOM 926 CE LYS A 59 111.192 18.159 -2.524 1.00 0.00 C ATOM 927 NZ LYS A 59 111.245 19.394 -1.694 1.00 0.00 N ATOM 0 HA LYS A 59 110.047 15.477 -6.729 1.00 0.00 H new ATOM 0 HB2 LYS A 59 110.665 17.940 -6.603 1.00 0.00 H new ATOM 0 HB3 LYS A 59 109.035 18.300 -6.071 1.00 0.00 H new ATOM 0 HG2 LYS A 59 109.373 16.760 -4.090 1.00 0.00 H new ATOM 0 HG3 LYS A 59 111.024 16.489 -4.609 1.00 0.00 H new ATOM 0 HD2 LYS A 59 111.407 19.011 -4.499 1.00 0.00 H new ATOM 0 HD3 LYS A 59 109.799 19.181 -3.823 1.00 0.00 H new ATOM 0 HE2 LYS A 59 110.558 17.413 -2.045 1.00 0.00 H new ATOM 0 HE3 LYS A 59 112.187 17.724 -2.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 111.617 19.163 -0.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 111.867 20.092 -2.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 110.288 19.791 -1.601 1.00 0.00 H new ATOM 941 N GLN A 60 108.259 14.763 -5.175 1.00 0.00 N ATOM 942 CA GLN A 60 107.218 14.314 -4.248 1.00 0.00 C ATOM 943 C GLN A 60 107.826 13.918 -2.907 1.00 0.00 C ATOM 944 O GLN A 60 108.963 13.452 -2.844 1.00 0.00 O ATOM 945 CB GLN A 60 106.449 13.107 -4.790 1.00 0.00 C ATOM 946 CG GLN A 60 105.444 13.544 -5.854 1.00 0.00 C ATOM 947 CD GLN A 60 104.577 12.355 -6.262 1.00 0.00 C ATOM 948 OE1 GLN A 60 105.091 11.375 -6.799 1.00 0.00 O ATOM 949 NE2 GLN A 60 103.294 12.356 -6.005 1.00 0.00 N ATOM 0 H GLN A 60 109.140 14.256 -5.092 1.00 0.00 H new ATOM 0 HA GLN A 60 106.532 15.152 -4.126 1.00 0.00 H new ATOM 0 HB2 GLN A 60 107.147 12.386 -5.215 1.00 0.00 H new ATOM 0 HB3 GLN A 60 105.928 12.605 -3.975 1.00 0.00 H new ATOM 0 HG2 GLN A 60 104.817 14.348 -5.468 1.00 0.00 H new ATOM 0 HG3 GLN A 60 105.969 13.939 -6.724 1.00 0.00 H new ATOM 0 HE21 GLN A 60 102.864 13.167 -5.560 1.00 0.00 H new ATOM 0 HE22 GLN A 60 102.724 11.546 -6.250 1.00 0.00 H new ATOM 958 N ASP A 61 107.056 14.086 -1.838 1.00 0.00 N ATOM 959 CA ASP A 61 107.470 13.600 -0.526 1.00 0.00 C ATOM 960 C ASP A 61 106.829 12.242 -0.261 1.00 0.00 C ATOM 961 O ASP A 61 105.609 12.104 -0.342 1.00 0.00 O ATOM 962 CB ASP A 61 107.047 14.593 0.560 1.00 0.00 C ATOM 963 CG ASP A 61 107.742 15.938 0.357 1.00 0.00 C ATOM 964 OD1 ASP A 61 108.855 15.945 -0.144 1.00 0.00 O ATOM 965 OD2 ASP A 61 107.148 16.944 0.707 1.00 0.00 O ATOM 0 H ASP A 61 106.148 14.551 -1.852 1.00 0.00 H new ATOM 0 HA ASP A 61 108.555 13.499 -0.508 1.00 0.00 H new ATOM 0 HB2 ASP A 61 105.966 14.729 0.535 1.00 0.00 H new ATOM 0 HB3 ASP A 61 107.296 14.193 1.543 1.00 0.00 H new ATOM 970 N ILE A 62 107.645 11.238 0.058 1.00 0.00 N ATOM 971 CA ILE A 62 107.134 9.880 0.249 1.00 0.00 C ATOM 972 C ILE A 62 107.575 9.321 1.605 1.00 0.00 C ATOM 973 O ILE A 62 108.672 9.625 2.073 1.00 0.00 O ATOM 974 CB ILE A 62 107.610 8.997 -0.916 1.00 0.00 C ATOM 975 CG1 ILE A 62 106.856 7.667 -0.883 1.00 0.00 C ATOM 976 CG2 ILE A 62 109.121 8.740 -0.850 1.00 0.00 C ATOM 977 CD1 ILE A 62 105.400 7.889 -1.310 1.00 0.00 C ATOM 0 H ILE A 62 108.652 11.336 0.189 1.00 0.00 H new ATOM 0 HA ILE A 62 106.044 9.893 0.252 1.00 0.00 H new ATOM 0 HB ILE A 62 107.403 9.522 -1.849 1.00 0.00 H new ATOM 0 HG12 ILE A 62 107.335 6.949 -1.549 1.00 0.00 H new ATOM 0 HG13 ILE A 62 106.890 7.243 0.121 1.00 0.00 H new ATOM 0 HG21 ILE A 62 109.420 8.112 -1.689 1.00 0.00 H new ATOM 0 HG22 ILE A 62 109.654 9.690 -0.899 1.00 0.00 H new ATOM 0 HG23 ILE A 62 109.364 8.235 0.085 1.00 0.00 H new ATOM 0 HD11 ILE A 62 104.865 6.940 -1.286 1.00 0.00 H new ATOM 0 HD12 ILE A 62 104.924 8.592 -0.627 1.00 0.00 H new ATOM 0 HD13 ILE A 62 105.375 8.294 -2.322 1.00 0.00 H new ATOM 989 N SER A 63 106.733 8.493 2.226 1.00 0.00 N ATOM 990 CA SER A 63 107.023 8.020 3.577 1.00 0.00 C ATOM 991 C SER A 63 106.436 6.636 3.845 1.00 0.00 C ATOM 992 O SER A 63 105.508 6.184 3.170 1.00 0.00 O ATOM 993 CB SER A 63 106.470 9.010 4.603 1.00 0.00 C ATOM 994 OG SER A 63 105.051 8.927 4.617 1.00 0.00 O ATOM 0 H SER A 63 105.863 8.143 1.824 1.00 0.00 H new ATOM 0 HA SER A 63 108.107 7.946 3.667 1.00 0.00 H new ATOM 0 HB2 SER A 63 106.869 8.787 5.593 1.00 0.00 H new ATOM 0 HB3 SER A 63 106.784 10.024 4.354 1.00 0.00 H new ATOM 0 HG SER A 63 104.714 8.933 3.697 1.00 0.00 H new ATOM 1000 N GLU A 64 106.978 5.977 4.865 1.00 0.00 N ATOM 1001 CA GLU A 64 106.516 4.651 5.252 1.00 0.00 C ATOM 1002 C GLU A 64 105.014 4.642 5.534 1.00 0.00 C ATOM 1003 O GLU A 64 104.330 3.666 5.231 1.00 0.00 O ATOM 1004 CB GLU A 64 107.279 4.179 6.495 1.00 0.00 C ATOM 1005 CG GLU A 64 107.032 5.141 7.664 1.00 0.00 C ATOM 1006 CD GLU A 64 107.858 4.764 8.898 1.00 0.00 C ATOM 1007 OE1 GLU A 64 108.520 3.736 8.885 1.00 0.00 O ATOM 1008 OE2 GLU A 64 107.813 5.519 9.855 1.00 0.00 O ATOM 0 H GLU A 64 107.739 6.342 5.438 1.00 0.00 H new ATOM 0 HA GLU A 64 106.707 3.972 4.421 1.00 0.00 H new ATOM 0 HB2 GLU A 64 106.958 3.174 6.768 1.00 0.00 H new ATOM 0 HB3 GLU A 64 108.346 4.125 6.278 1.00 0.00 H new ATOM 0 HG2 GLU A 64 107.281 6.157 7.357 1.00 0.00 H new ATOM 0 HG3 GLU A 64 105.973 5.136 7.921 1.00 0.00 H new ATOM 1015 N ALA A 65 104.496 5.735 6.088 1.00 0.00 N ATOM 1016 CA ALA A 65 103.088 5.789 6.468 1.00 0.00 C ATOM 1017 C ALA A 65 102.182 5.545 5.264 1.00 0.00 C ATOM 1018 O ALA A 65 101.207 4.799 5.354 1.00 0.00 O ATOM 1019 CB ALA A 65 102.766 7.155 7.078 1.00 0.00 C ATOM 0 H ALA A 65 105.023 6.586 6.282 1.00 0.00 H new ATOM 0 HA ALA A 65 102.907 5.004 7.202 1.00 0.00 H new ATOM 0 HB1 ALA A 65 101.714 7.189 7.359 1.00 0.00 H new ATOM 0 HB2 ALA A 65 103.383 7.313 7.962 1.00 0.00 H new ATOM 0 HB3 ALA A 65 102.971 7.937 6.347 1.00 0.00 H new ATOM 1025 N ASN A 66 102.506 6.177 4.140 1.00 0.00 N ATOM 1026 CA ASN A 66 101.663 6.072 2.953 1.00 0.00 C ATOM 1027 C ASN A 66 101.735 4.674 2.344 1.00 0.00 C ATOM 1028 O ASN A 66 100.711 4.086 1.995 1.00 0.00 O ATOM 1029 CB ASN A 66 102.094 7.098 1.901 1.00 0.00 C ATOM 1030 CG ASN A 66 102.148 8.500 2.502 1.00 0.00 C ATOM 1031 OD1 ASN A 66 103.211 8.955 2.923 1.00 0.00 O ATOM 1032 ND2 ASN A 66 101.061 9.218 2.556 1.00 0.00 N ATOM 0 H ASN A 66 103.335 6.760 4.026 1.00 0.00 H new ATOM 0 HA ASN A 66 100.636 6.269 3.262 1.00 0.00 H new ATOM 0 HB2 ASN A 66 103.073 6.829 1.504 1.00 0.00 H new ATOM 0 HB3 ASN A 66 101.396 7.083 1.064 1.00 0.00 H new ATOM 0 HD21 ASN A 66 101.090 10.159 2.948 1.00 0.00 H new ATOM 0 HD22 ASN A 66 100.181 8.838 2.206 1.00 0.00 H new ATOM 1039 N LEU A 67 102.949 4.153 2.201 1.00 0.00 N ATOM 1040 CA LEU A 67 103.138 2.847 1.569 1.00 0.00 C ATOM 1041 C LEU A 67 102.673 1.687 2.450 1.00 0.00 C ATOM 1042 O LEU A 67 102.334 0.621 1.936 1.00 0.00 O ATOM 1043 CB LEU A 67 104.607 2.651 1.186 1.00 0.00 C ATOM 1044 CG LEU A 67 104.900 3.417 -0.107 1.00 0.00 C ATOM 1045 CD1 LEU A 67 105.003 4.913 0.199 1.00 0.00 C ATOM 1046 CD2 LEU A 67 106.212 2.921 -0.730 1.00 0.00 C ATOM 0 H LEU A 67 103.809 4.606 2.509 1.00 0.00 H new ATOM 0 HA LEU A 67 102.516 2.840 0.674 1.00 0.00 H new ATOM 0 HB2 LEU A 67 105.254 3.007 1.988 1.00 0.00 H new ATOM 0 HB3 LEU A 67 104.821 1.591 1.051 1.00 0.00 H new ATOM 0 HG LEU A 67 104.089 3.246 -0.815 1.00 0.00 H new ATOM 0 HD11 LEU A 67 105.212 5.459 -0.721 1.00 0.00 H new ATOM 0 HD12 LEU A 67 104.062 5.263 0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 67 105.809 5.084 0.913 1.00 0.00 H new ATOM 0 HD21 LEU A 67 106.410 3.473 -1.649 1.00 0.00 H new ATOM 0 HD22 LEU A 67 107.031 3.079 -0.028 1.00 0.00 H new ATOM 0 HD23 LEU A 67 106.128 1.858 -0.956 1.00 0.00 H new ATOM 1058 N ALA A 68 102.668 1.879 3.771 1.00 0.00 N ATOM 1059 CA ALA A 68 102.308 0.813 4.708 1.00 0.00 C ATOM 1060 C ALA A 68 103.422 -0.246 4.712 1.00 0.00 C ATOM 1061 O ALA A 68 104.579 0.104 4.482 1.00 0.00 O ATOM 1062 CB ALA A 68 100.928 0.230 4.353 1.00 0.00 C ATOM 0 H ALA A 68 102.910 2.764 4.216 1.00 0.00 H new ATOM 0 HA ALA A 68 102.221 1.209 5.720 1.00 0.00 H new ATOM 0 HB1 ALA A 68 100.675 -0.561 5.059 1.00 0.00 H new ATOM 0 HB2 ALA A 68 100.176 1.017 4.405 1.00 0.00 H new ATOM 0 HB3 ALA A 68 100.955 -0.179 3.343 1.00 0.00 H new ATOM 1068 N TYR A 69 103.108 -1.524 4.939 1.00 0.00 N ATOM 1069 CA TYR A 69 104.144 -2.559 5.011 1.00 0.00 C ATOM 1070 C TYR A 69 105.011 -2.609 3.745 1.00 0.00 C ATOM 1071 O TYR A 69 106.122 -3.139 3.774 1.00 0.00 O ATOM 1072 CB TYR A 69 103.493 -3.924 5.236 1.00 0.00 C ATOM 1073 CG TYR A 69 102.760 -4.029 6.552 1.00 0.00 C ATOM 1074 CD1 TYR A 69 103.472 -4.288 7.729 1.00 0.00 C ATOM 1075 CD2 TYR A 69 101.370 -3.867 6.595 1.00 0.00 C ATOM 1076 CE1 TYR A 69 102.793 -4.385 8.951 1.00 0.00 C ATOM 1077 CE2 TYR A 69 100.692 -3.963 7.816 1.00 0.00 C ATOM 1078 CZ TYR A 69 101.403 -4.222 8.994 1.00 0.00 C ATOM 1079 OH TYR A 69 100.734 -4.317 10.198 1.00 0.00 O ATOM 0 H TYR A 69 102.156 -1.865 5.075 1.00 0.00 H new ATOM 0 HA TYR A 69 104.797 -2.307 5.847 1.00 0.00 H new ATOM 0 HB2 TYR A 69 102.795 -4.124 4.423 1.00 0.00 H new ATOM 0 HB3 TYR A 69 104.261 -4.696 5.194 1.00 0.00 H new ATOM 0 HD1 TYR A 69 104.544 -4.413 7.695 1.00 0.00 H new ATOM 0 HD2 TYR A 69 100.821 -3.668 5.686 1.00 0.00 H new ATOM 0 HE1 TYR A 69 103.342 -4.585 9.859 1.00 0.00 H new ATOM 0 HE2 TYR A 69 99.620 -3.837 7.849 1.00 0.00 H new ATOM 0 HH TYR A 69 99.775 -4.178 10.051 1.00 0.00 H new ATOM 1089 N LEU A 70 104.509 -2.063 2.639 1.00 0.00 N ATOM 1090 CA LEU A 70 105.251 -2.058 1.377 1.00 0.00 C ATOM 1091 C LEU A 70 106.595 -1.329 1.496 1.00 0.00 C ATOM 1092 O LEU A 70 107.514 -1.595 0.720 1.00 0.00 O ATOM 1093 CB LEU A 70 104.409 -1.392 0.284 1.00 0.00 C ATOM 1094 CG LEU A 70 103.069 -2.118 0.134 1.00 0.00 C ATOM 1095 CD1 LEU A 70 102.204 -1.380 -0.890 1.00 0.00 C ATOM 1096 CD2 LEU A 70 103.307 -3.550 -0.350 1.00 0.00 C ATOM 0 H LEU A 70 103.592 -1.618 2.590 1.00 0.00 H new ATOM 0 HA LEU A 70 105.457 -3.096 1.118 1.00 0.00 H new ATOM 0 HB2 LEU A 70 104.238 -0.345 0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 70 104.949 -1.410 -0.663 1.00 0.00 H new ATOM 0 HG LEU A 70 102.563 -2.140 1.099 1.00 0.00 H new ATOM 0 HD11 LEU A 70 101.249 -1.895 -0.999 1.00 0.00 H new ATOM 0 HD12 LEU A 70 102.029 -0.359 -0.550 1.00 0.00 H new ATOM 0 HD13 LEU A 70 102.717 -1.359 -1.852 1.00 0.00 H new ATOM 0 HD21 LEU A 70 102.351 -4.062 -0.455 1.00 0.00 H new ATOM 0 HD22 LEU A 70 103.815 -3.528 -1.314 1.00 0.00 H new ATOM 0 HD23 LEU A 70 103.925 -4.081 0.374 1.00 0.00 H new ATOM 1108 N TRP A 71 106.714 -0.416 2.458 1.00 0.00 N ATOM 1109 CA TRP A 71 107.926 0.382 2.611 1.00 0.00 C ATOM 1110 C TRP A 71 109.152 -0.533 2.763 1.00 0.00 C ATOM 1111 O TRP A 71 109.262 -1.222 3.779 1.00 0.00 O ATOM 1112 CB TRP A 71 107.793 1.243 3.868 1.00 0.00 C ATOM 1113 CG TRP A 71 108.782 2.362 3.940 1.00 0.00 C ATOM 1114 CD1 TRP A 71 109.756 2.472 4.871 1.00 0.00 C ATOM 1115 CD2 TRP A 71 108.910 3.529 3.073 1.00 0.00 C ATOM 1116 NE1 TRP A 71 110.460 3.638 4.643 1.00 0.00 N ATOM 1117 CE2 TRP A 71 109.985 4.321 3.542 1.00 0.00 C ATOM 1118 CE3 TRP A 71 108.205 3.972 1.943 1.00 0.00 C ATOM 1119 CZ2 TRP A 71 110.348 5.514 2.907 1.00 0.00 C ATOM 1120 CZ3 TRP A 71 108.567 5.166 1.302 1.00 0.00 C ATOM 1121 CH2 TRP A 71 109.635 5.936 1.782 1.00 0.00 C ATOM 0 H TRP A 71 105.986 -0.211 3.142 1.00 0.00 H new ATOM 0 HA TRP A 71 108.056 1.008 1.728 1.00 0.00 H new ATOM 0 HB2 TRP A 71 106.786 1.658 3.908 1.00 0.00 H new ATOM 0 HB3 TRP A 71 107.912 0.608 4.746 1.00 0.00 H new ATOM 0 HD1 TRP A 71 109.951 1.764 5.663 1.00 0.00 H new ATOM 0 HE1 TRP A 71 111.239 3.957 5.220 1.00 0.00 H new ATOM 0 HE3 TRP A 71 107.378 3.389 1.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 111.172 6.103 3.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 108.018 5.494 0.432 1.00 0.00 H new ATOM 0 HH2 TRP A 71 109.907 6.854 1.283 1.00 0.00 H new ATOM 1132 N PRO A 72 110.069 -0.572 1.815 1.00 0.00 N ATOM 1133 CA PRO A 72 111.227 -1.515 1.879 1.00 0.00 C ATOM 1134 C PRO A 72 112.454 -0.952 2.598 1.00 0.00 C ATOM 1135 O PRO A 72 113.390 -1.695 2.896 1.00 0.00 O ATOM 1136 CB PRO A 72 111.538 -1.758 0.404 1.00 0.00 C ATOM 1137 CG PRO A 72 111.231 -0.461 -0.264 1.00 0.00 C ATOM 1138 CD PRO A 72 110.152 0.229 0.576 1.00 0.00 C ATOM 0 HA PRO A 72 110.981 -2.409 2.452 1.00 0.00 H new ATOM 0 HB2 PRO A 72 112.581 -2.041 0.260 1.00 0.00 H new ATOM 0 HB3 PRO A 72 110.930 -2.566 -0.001 1.00 0.00 H new ATOM 0 HG2 PRO A 72 112.124 0.160 -0.330 1.00 0.00 H new ATOM 0 HG3 PRO A 72 110.881 -0.625 -1.283 1.00 0.00 H new ATOM 0 HD2 PRO A 72 110.419 1.264 0.791 1.00 0.00 H new ATOM 0 HD3 PRO A 72 109.196 0.249 0.053 1.00 0.00 H new ATOM 1146 N LEU A 73 112.476 0.356 2.840 1.00 0.00 N ATOM 1147 CA LEU A 73 113.656 0.997 3.418 1.00 0.00 C ATOM 1148 C LEU A 73 113.594 1.034 4.940 1.00 0.00 C ATOM 1149 O LEU A 73 112.524 1.184 5.532 1.00 0.00 O ATOM 1150 CB LEU A 73 113.786 2.430 2.899 1.00 0.00 C ATOM 1151 CG LEU A 73 113.820 2.446 1.370 1.00 0.00 C ATOM 1152 CD1 LEU A 73 113.867 3.899 0.899 1.00 0.00 C ATOM 1153 CD2 LEU A 73 115.064 1.706 0.869 1.00 0.00 C ATOM 0 H LEU A 73 111.699 0.988 2.648 1.00 0.00 H new ATOM 0 HA LEU A 73 114.521 0.405 3.119 1.00 0.00 H new ATOM 0 HB2 LEU A 73 112.949 3.030 3.256 1.00 0.00 H new ATOM 0 HB3 LEU A 73 114.695 2.885 3.293 1.00 0.00 H new ATOM 0 HG LEU A 73 112.932 1.951 0.976 1.00 0.00 H new ATOM 0 HD11 LEU A 73 113.892 3.928 -0.190 1.00 0.00 H new ATOM 0 HD12 LEU A 73 112.982 4.426 1.256 1.00 0.00 H new ATOM 0 HD13 LEU A 73 114.761 4.381 1.295 1.00 0.00 H new ATOM 0 HD21 LEU A 73 115.082 1.721 -0.221 1.00 0.00 H new ATOM 0 HD22 LEU A 73 115.958 2.196 1.254 1.00 0.00 H new ATOM 0 HD23 LEU A 73 115.038 0.673 1.217 1.00 0.00 H new ATOM 1165 N THR A 74 114.761 0.897 5.561 1.00 0.00 N ATOM 1166 CA THR A 74 114.880 1.020 7.009 1.00 0.00 C ATOM 1167 C THR A 74 114.644 2.463 7.446 1.00 0.00 C ATOM 1168 O THR A 74 114.039 2.702 8.492 1.00 0.00 O ATOM 1169 CB THR A 74 116.273 0.570 7.461 1.00 0.00 C ATOM 1170 OG1 THR A 74 117.253 1.420 6.883 1.00 0.00 O ATOM 1171 CG2 THR A 74 116.519 -0.873 7.019 1.00 0.00 C ATOM 0 H THR A 74 115.640 0.700 5.082 1.00 0.00 H new ATOM 0 HA THR A 74 114.125 0.384 7.471 1.00 0.00 H new ATOM 0 HB THR A 74 116.337 0.626 8.548 1.00 0.00 H new ATOM 0 HG1 THR A 74 117.350 1.207 5.931 1.00 0.00 H new ATOM 0 HG21 THR A 74 117.511 -1.189 7.343 1.00 0.00 H new ATOM 0 HG22 THR A 74 115.767 -1.524 7.466 1.00 0.00 H new ATOM 0 HG23 THR A 74 116.454 -0.937 5.933 1.00 0.00 H new ATOM 1179 N VAL A 75 115.121 3.424 6.650 1.00 0.00 N ATOM 1180 CA VAL A 75 114.850 4.827 6.946 1.00 0.00 C ATOM 1181 C VAL A 75 113.353 5.060 6.816 1.00 0.00 C ATOM 1182 O VAL A 75 112.746 4.669 5.825 1.00 0.00 O ATOM 1183 CB VAL A 75 115.621 5.761 6.008 1.00 0.00 C ATOM 1184 CG1 VAL A 75 117.121 5.623 6.274 1.00 0.00 C ATOM 1185 CG2 VAL A 75 115.339 5.412 4.543 1.00 0.00 C ATOM 0 H VAL A 75 115.684 3.259 5.815 1.00 0.00 H new ATOM 0 HA VAL A 75 115.183 5.050 7.960 1.00 0.00 H new ATOM 0 HB VAL A 75 115.297 6.785 6.196 1.00 0.00 H new ATOM 0 HG11 VAL A 75 117.671 6.287 5.607 1.00 0.00 H new ATOM 0 HG12 VAL A 75 117.333 5.891 7.309 1.00 0.00 H new ATOM 0 HG13 VAL A 75 117.429 4.593 6.095 1.00 0.00 H new ATOM 0 HG21 VAL A 75 115.897 6.088 3.894 1.00 0.00 H new ATOM 0 HG22 VAL A 75 115.647 4.385 4.348 1.00 0.00 H new ATOM 0 HG23 VAL A 75 114.272 5.515 4.343 1.00 0.00 H new ATOM 1195 N ASP A 76 112.755 5.677 7.827 1.00 0.00 N ATOM 1196 CA ASP A 76 111.301 5.739 7.908 1.00 0.00 C ATOM 1197 C ASP A 76 110.691 6.494 6.735 1.00 0.00 C ATOM 1198 O ASP A 76 109.582 6.170 6.307 1.00 0.00 O ATOM 1199 CB ASP A 76 110.874 6.391 9.226 1.00 0.00 C ATOM 1200 CG ASP A 76 111.294 5.528 10.412 1.00 0.00 C ATOM 1201 OD1 ASP A 76 111.347 4.318 10.261 1.00 0.00 O ATOM 1202 OD2 ASP A 76 111.561 6.092 11.461 1.00 0.00 O ATOM 0 H ASP A 76 113.247 6.136 8.594 1.00 0.00 H new ATOM 0 HA ASP A 76 110.930 4.715 7.868 1.00 0.00 H new ATOM 0 HB2 ASP A 76 111.324 7.380 9.311 1.00 0.00 H new ATOM 0 HB3 ASP A 76 109.793 6.531 9.236 1.00 0.00 H new ATOM 1207 N HIS A 77 111.388 7.509 6.233 1.00 0.00 N ATOM 1208 CA HIS A 77 110.860 8.284 5.117 1.00 0.00 C ATOM 1209 C HIS A 77 111.987 8.791 4.232 1.00 0.00 C ATOM 1210 O HIS A 77 113.161 8.572 4.522 1.00 0.00 O ATOM 1211 CB HIS A 77 110.023 9.456 5.632 1.00 0.00 C ATOM 1212 CG HIS A 77 110.743 10.332 6.620 1.00 0.00 C ATOM 1213 ND1 HIS A 77 111.231 9.845 7.822 1.00 0.00 N ATOM 1214 CD2 HIS A 77 111.047 11.671 6.607 1.00 0.00 C ATOM 1215 CE1 HIS A 77 111.798 10.874 8.477 1.00 0.00 C ATOM 1216 NE2 HIS A 77 111.714 12.011 7.782 1.00 0.00 N ATOM 0 H HIS A 77 112.301 7.809 6.573 1.00 0.00 H new ATOM 0 HA HIS A 77 110.222 7.632 4.520 1.00 0.00 H new ATOM 0 HB2 HIS A 77 109.708 10.064 4.784 1.00 0.00 H new ATOM 0 HB3 HIS A 77 109.118 9.066 6.099 1.00 0.00 H new ATOM 0 HD2 HIS A 77 110.806 12.356 5.808 1.00 0.00 H new ATOM 0 HE1 HIS A 77 112.265 10.791 9.447 1.00 0.00 H new ATOM 0 HE2 HIS A 77 112.063 12.930 8.053 1.00 0.00 H new ATOM 1224 N GLY A 78 111.610 9.413 3.123 1.00 0.00 N ATOM 1225 CA GLY A 78 112.575 10.026 2.226 1.00 0.00 C ATOM 1226 C GLY A 78 111.852 10.833 1.155 1.00 0.00 C ATOM 1227 O GLY A 78 110.652 10.672 0.934 1.00 0.00 O ATOM 0 H GLY A 78 110.639 9.505 2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 78 113.247 10.674 2.789 1.00 0.00 H new ATOM 0 HA3 GLY A 78 113.190 9.257 1.760 1.00 0.00 H new ATOM 1231 N THR A 79 112.584 11.728 0.507 1.00 0.00 N ATOM 1232 CA THR A 79 112.015 12.541 -0.561 1.00 0.00 C ATOM 1233 C THR A 79 112.561 12.080 -1.907 1.00 0.00 C ATOM 1234 O THR A 79 113.740 11.760 -2.023 1.00 0.00 O ATOM 1235 CB THR A 79 112.367 14.012 -0.338 1.00 0.00 C ATOM 1236 OG1 THR A 79 112.211 14.327 1.039 1.00 0.00 O ATOM 1237 CG2 THR A 79 111.414 14.876 -1.165 1.00 0.00 C ATOM 0 H THR A 79 113.569 11.910 0.700 1.00 0.00 H new ATOM 0 HA THR A 79 110.931 12.428 -0.556 1.00 0.00 H new ATOM 0 HB THR A 79 113.397 14.200 -0.640 1.00 0.00 H new ATOM 0 HG1 THR A 79 112.437 15.269 1.187 1.00 0.00 H new ATOM 0 HG21 THR A 79 111.654 15.929 -1.015 1.00 0.00 H new ATOM 0 HG22 THR A 79 111.520 14.626 -2.221 1.00 0.00 H new ATOM 0 HG23 THR A 79 110.387 14.690 -0.850 1.00 0.00 H new ATOM 1245 N ILE A 80 111.706 12.044 -2.925 1.00 0.00 N ATOM 1246 CA ILE A 80 112.128 11.602 -4.253 1.00 0.00 C ATOM 1247 C ILE A 80 112.194 12.792 -5.202 1.00 0.00 C ATOM 1248 O ILE A 80 111.309 13.649 -5.199 1.00 0.00 O ATOM 1249 CB ILE A 80 111.158 10.546 -4.789 1.00 0.00 C ATOM 1250 CG1 ILE A 80 109.732 11.110 -4.827 1.00 0.00 C ATOM 1251 CG2 ILE A 80 111.204 9.320 -3.875 1.00 0.00 C ATOM 1252 CD1 ILE A 80 108.783 10.088 -5.461 1.00 0.00 C ATOM 0 H ILE A 80 110.724 12.313 -2.859 1.00 0.00 H new ATOM 0 HA ILE A 80 113.121 11.158 -4.180 1.00 0.00 H new ATOM 0 HB ILE A 80 111.450 10.265 -5.801 1.00 0.00 H new ATOM 0 HG12 ILE A 80 109.400 11.350 -3.817 1.00 0.00 H new ATOM 0 HG13 ILE A 80 109.714 12.039 -5.398 1.00 0.00 H new ATOM 0 HG21 ILE A 80 110.516 8.562 -4.249 1.00 0.00 H new ATOM 0 HG22 ILE A 80 112.216 8.916 -3.859 1.00 0.00 H new ATOM 0 HG23 ILE A 80 110.913 9.608 -2.865 1.00 0.00 H new ATOM 0 HD11 ILE A 80 107.772 10.496 -5.484 1.00 0.00 H new ATOM 0 HD12 ILE A 80 109.110 9.870 -6.478 1.00 0.00 H new ATOM 0 HD13 ILE A 80 108.791 9.171 -4.873 1.00 0.00 H new ATOM 1264 N GLU A 81 113.256 12.850 -6.001 1.00 0.00 N ATOM 1265 CA GLU A 81 113.461 13.989 -6.889 1.00 0.00 C ATOM 1266 C GLU A 81 113.959 13.559 -8.262 1.00 0.00 C ATOM 1267 O GLU A 81 114.735 12.611 -8.394 1.00 0.00 O ATOM 1268 CB GLU A 81 114.478 14.950 -6.270 1.00 0.00 C ATOM 1269 CG GLU A 81 113.944 15.480 -4.935 1.00 0.00 C ATOM 1270 CD GLU A 81 114.890 16.511 -4.311 1.00 0.00 C ATOM 1271 OE1 GLU A 81 116.006 16.664 -4.788 1.00 0.00 O ATOM 1272 OE2 GLU A 81 114.479 17.144 -3.353 1.00 0.00 O ATOM 0 H GLU A 81 113.979 12.132 -6.052 1.00 0.00 H new ATOM 0 HA GLU A 81 112.497 14.482 -7.015 1.00 0.00 H new ATOM 0 HB2 GLU A 81 115.428 14.439 -6.115 1.00 0.00 H new ATOM 0 HB3 GLU A 81 114.670 15.779 -6.951 1.00 0.00 H new ATOM 0 HG2 GLU A 81 112.965 15.933 -5.090 1.00 0.00 H new ATOM 0 HG3 GLU A 81 113.806 14.649 -4.244 1.00 0.00 H new ATOM 1279 N CYS A 82 113.495 14.278 -9.277 1.00 0.00 N ATOM 1280 CA CYS A 82 113.985 14.099 -10.639 1.00 0.00 C ATOM 1281 C CYS A 82 114.783 15.330 -11.065 1.00 0.00 C ATOM 1282 O CYS A 82 114.248 16.437 -11.117 1.00 0.00 O ATOM 1283 CB CYS A 82 112.806 13.888 -11.594 1.00 0.00 C ATOM 1284 SG CYS A 82 112.432 12.120 -11.702 1.00 0.00 S ATOM 0 H CYS A 82 112.776 14.995 -9.182 1.00 0.00 H new ATOM 0 HA CYS A 82 114.632 13.222 -10.674 1.00 0.00 H new ATOM 0 HB2 CYS A 82 111.933 14.435 -11.238 1.00 0.00 H new ATOM 0 HB3 CYS A 82 113.048 14.281 -12.581 1.00 0.00 H new ATOM 1359 N ALA A 88 117.015 9.842 -11.749 1.00 0.00 N ATOM 1360 CA ALA A 88 116.123 9.671 -10.609 1.00 0.00 C ATOM 1361 C ALA A 88 116.919 9.284 -9.370 1.00 0.00 C ATOM 1362 O ALA A 88 117.646 8.289 -9.375 1.00 0.00 O ATOM 1363 CB ALA A 88 115.089 8.585 -10.912 1.00 0.00 C ATOM 0 HA ALA A 88 115.611 10.615 -10.423 1.00 0.00 H new ATOM 0 HB1 ALA A 88 114.427 8.464 -10.055 1.00 0.00 H new ATOM 0 HB2 ALA A 88 114.504 8.873 -11.785 1.00 0.00 H new ATOM 0 HB3 ALA A 88 115.599 7.643 -11.112 1.00 0.00 H new ATOM 1369 N VAL A 89 116.771 10.065 -8.302 1.00 0.00 N ATOM 1370 CA VAL A 89 117.495 9.794 -7.061 1.00 0.00 C ATOM 1371 C VAL A 89 116.569 9.876 -5.849 1.00 0.00 C ATOM 1372 O VAL A 89 115.533 10.540 -5.878 1.00 0.00 O ATOM 1373 CB VAL A 89 118.639 10.796 -6.884 1.00 0.00 C ATOM 1374 CG1 VAL A 89 119.648 10.632 -8.021 1.00 0.00 C ATOM 1375 CG2 VAL A 89 118.082 12.222 -6.898 1.00 0.00 C ATOM 0 H VAL A 89 116.163 10.883 -8.270 1.00 0.00 H new ATOM 0 HA VAL A 89 117.896 8.783 -7.129 1.00 0.00 H new ATOM 0 HB VAL A 89 119.134 10.610 -5.931 1.00 0.00 H new ATOM 0 HG11 VAL A 89 120.461 11.347 -7.892 1.00 0.00 H new ATOM 0 HG12 VAL A 89 120.050 9.619 -8.007 1.00 0.00 H new ATOM 0 HG13 VAL A 89 119.153 10.813 -8.975 1.00 0.00 H new ATOM 0 HG21 VAL A 89 118.899 12.933 -6.772 1.00 0.00 H new ATOM 0 HG22 VAL A 89 117.583 12.408 -7.849 1.00 0.00 H new ATOM 0 HG23 VAL A 89 117.368 12.342 -6.083 1.00 0.00 H new ATOM 1385 N PHE A 90 116.981 9.200 -4.782 1.00 0.00 N ATOM 1386 CA PHE A 90 116.238 9.170 -3.527 1.00 0.00 C ATOM 1387 C PHE A 90 117.038 9.867 -2.428 1.00 0.00 C ATOM 1388 O PHE A 90 118.191 9.529 -2.188 1.00 0.00 O ATOM 1389 CB PHE A 90 115.996 7.708 -3.143 1.00 0.00 C ATOM 1390 CG PHE A 90 115.299 7.502 -1.817 1.00 0.00 C ATOM 1391 CD1 PHE A 90 113.918 7.701 -1.707 1.00 0.00 C ATOM 1392 CD2 PHE A 90 116.037 7.089 -0.702 1.00 0.00 C ATOM 1393 CE1 PHE A 90 113.276 7.487 -0.480 1.00 0.00 C ATOM 1394 CE2 PHE A 90 115.397 6.876 0.523 1.00 0.00 C ATOM 1395 CZ PHE A 90 114.016 7.073 0.633 1.00 0.00 C ATOM 0 H PHE A 90 117.843 8.655 -4.763 1.00 0.00 H new ATOM 0 HA PHE A 90 115.287 9.690 -3.646 1.00 0.00 H new ATOM 0 HB2 PHE A 90 115.402 7.236 -3.926 1.00 0.00 H new ATOM 0 HB3 PHE A 90 116.956 7.192 -3.116 1.00 0.00 H new ATOM 0 HD1 PHE A 90 113.348 8.019 -2.567 1.00 0.00 H new ATOM 0 HD2 PHE A 90 117.102 6.935 -0.788 1.00 0.00 H new ATOM 0 HE1 PHE A 90 112.211 7.642 -0.393 1.00 0.00 H new ATOM 0 HE2 PHE A 90 115.968 6.560 1.383 1.00 0.00 H new ATOM 0 HZ PHE A 90 113.521 6.905 1.578 1.00 0.00 H new ATOM 1405 N VAL A 91 116.424 10.837 -1.760 1.00 0.00 N ATOM 1406 CA VAL A 91 117.090 11.559 -0.678 1.00 0.00 C ATOM 1407 C VAL A 91 116.516 11.106 0.657 1.00 0.00 C ATOM 1408 O VAL A 91 115.300 11.090 0.835 1.00 0.00 O ATOM 1409 CB VAL A 91 116.872 13.070 -0.847 1.00 0.00 C ATOM 1410 CG1 VAL A 91 117.590 13.865 0.254 1.00 0.00 C ATOM 1411 CG2 VAL A 91 117.405 13.512 -2.213 1.00 0.00 C ATOM 0 H VAL A 91 115.469 11.142 -1.947 1.00 0.00 H new ATOM 0 HA VAL A 91 118.159 11.348 -0.707 1.00 0.00 H new ATOM 0 HB VAL A 91 115.803 13.268 -0.774 1.00 0.00 H new ATOM 0 HG11 VAL A 91 117.416 14.931 0.106 1.00 0.00 H new ATOM 0 HG12 VAL A 91 117.204 13.567 1.229 1.00 0.00 H new ATOM 0 HG13 VAL A 91 118.660 13.663 0.210 1.00 0.00 H new ATOM 0 HG21 VAL A 91 117.251 14.584 -2.334 1.00 0.00 H new ATOM 0 HG22 VAL A 91 118.470 13.289 -2.278 1.00 0.00 H new ATOM 0 HG23 VAL A 91 116.874 12.978 -3.001 1.00 0.00 H new ATOM 1421 N ALA A 92 117.388 10.762 1.599 1.00 0.00 N ATOM 1422 CA ALA A 92 116.930 10.333 2.919 1.00 0.00 C ATOM 1423 C ALA A 92 117.044 11.476 3.933 1.00 0.00 C ATOM 1424 O ALA A 92 117.850 12.383 3.736 1.00 0.00 O ATOM 1425 CB ALA A 92 117.764 9.143 3.398 1.00 0.00 C ATOM 0 H ALA A 92 118.401 10.771 1.478 1.00 0.00 H new ATOM 0 HA ALA A 92 115.883 10.039 2.839 1.00 0.00 H new ATOM 0 HB1 ALA A 92 117.417 8.828 4.382 1.00 0.00 H new ATOM 0 HB2 ALA A 92 117.657 8.317 2.695 1.00 0.00 H new ATOM 0 HB3 ALA A 92 118.813 9.434 3.459 1.00 0.00 H new ATOM 1431 N PRO A 93 116.272 11.465 5.001 1.00 0.00 N ATOM 1432 CA PRO A 93 116.351 12.542 6.036 1.00 0.00 C ATOM 1433 C PRO A 93 117.781 12.841 6.482 1.00 0.00 C ATOM 1434 O PRO A 93 118.080 13.954 6.917 1.00 0.00 O ATOM 1435 CB PRO A 93 115.530 12.005 7.212 1.00 0.00 C ATOM 1436 CG PRO A 93 114.585 11.012 6.628 1.00 0.00 C ATOM 1437 CD PRO A 93 115.224 10.480 5.347 1.00 0.00 C ATOM 0 HA PRO A 93 115.976 13.486 5.639 1.00 0.00 H new ATOM 0 HB2 PRO A 93 116.174 11.540 7.958 1.00 0.00 H new ATOM 0 HB3 PRO A 93 114.992 12.810 7.713 1.00 0.00 H new ATOM 0 HG2 PRO A 93 114.398 10.200 7.330 1.00 0.00 H new ATOM 0 HG3 PRO A 93 113.623 11.477 6.414 1.00 0.00 H new ATOM 0 HD2 PRO A 93 115.650 9.489 5.501 1.00 0.00 H new ATOM 0 HD3 PRO A 93 114.488 10.390 4.548 1.00 0.00 H new ATOM 1445 N ASP A 94 118.657 11.851 6.375 1.00 0.00 N ATOM 1446 CA ASP A 94 120.041 12.019 6.812 1.00 0.00 C ATOM 1447 C ASP A 94 120.805 13.066 5.985 1.00 0.00 C ATOM 1448 O ASP A 94 121.901 13.473 6.371 1.00 0.00 O ATOM 1449 CB ASP A 94 120.767 10.666 6.750 1.00 0.00 C ATOM 1450 CG ASP A 94 120.654 10.016 5.366 1.00 0.00 C ATOM 1451 OD1 ASP A 94 120.226 10.679 4.436 1.00 0.00 O ATOM 1452 OD2 ASP A 94 121.009 8.853 5.252 1.00 0.00 O ATOM 0 H ASP A 94 118.439 10.930 5.993 1.00 0.00 H new ATOM 0 HA ASP A 94 120.015 12.387 7.838 1.00 0.00 H new ATOM 0 HB2 ASP A 94 121.819 10.807 6.999 1.00 0.00 H new ATOM 0 HB3 ASP A 94 120.349 9.995 7.501 1.00 0.00 H new ATOM 1457 N GLY A 95 120.242 13.505 4.858 1.00 0.00 N ATOM 1458 CA GLY A 95 120.924 14.460 3.982 1.00 0.00 C ATOM 1459 C GLY A 95 121.802 13.777 2.920 1.00 0.00 C ATOM 1460 O GLY A 95 122.566 14.445 2.225 1.00 0.00 O ATOM 0 H GLY A 95 119.320 13.216 4.531 1.00 0.00 H new ATOM 0 HA2 GLY A 95 120.181 15.084 3.485 1.00 0.00 H new ATOM 0 HA3 GLY A 95 121.543 15.122 4.587 1.00 0.00 H new ATOM 1464 N THR A 96 121.695 12.455 2.796 1.00 0.00 N ATOM 1465 CA THR A 96 122.477 11.697 1.834 1.00 0.00 C ATOM 1466 C THR A 96 121.626 11.410 0.608 1.00 0.00 C ATOM 1467 O THR A 96 120.437 11.111 0.731 1.00 0.00 O ATOM 1468 CB THR A 96 122.919 10.374 2.465 1.00 0.00 C ATOM 1469 OG1 THR A 96 123.628 10.640 3.666 1.00 0.00 O ATOM 1470 CG2 THR A 96 123.817 9.601 1.497 1.00 0.00 C ATOM 0 H THR A 96 121.064 11.885 3.360 1.00 0.00 H new ATOM 0 HA THR A 96 123.355 12.274 1.544 1.00 0.00 H new ATOM 0 HB THR A 96 122.038 9.771 2.685 1.00 0.00 H new ATOM 0 HG1 THR A 96 123.911 9.795 4.073 1.00 0.00 H new ATOM 0 HG21 THR A 96 124.125 8.662 1.957 1.00 0.00 H new ATOM 0 HG22 THR A 96 123.268 9.392 0.579 1.00 0.00 H new ATOM 0 HG23 THR A 96 124.699 10.197 1.264 1.00 0.00 H new ATOM 1478 N THR A 97 122.229 11.503 -0.571 1.00 0.00 N ATOM 1479 CA THR A 97 121.513 11.202 -1.804 1.00 0.00 C ATOM 1480 C THR A 97 121.931 9.835 -2.332 1.00 0.00 C ATOM 1481 O THR A 97 123.119 9.533 -2.449 1.00 0.00 O ATOM 1482 CB THR A 97 121.808 12.273 -2.856 1.00 0.00 C ATOM 1483 OG1 THR A 97 121.515 13.555 -2.318 1.00 0.00 O ATOM 1484 CG2 THR A 97 120.944 12.028 -4.093 1.00 0.00 C ATOM 0 H THR A 97 123.202 11.781 -0.699 1.00 0.00 H new ATOM 0 HA THR A 97 120.443 11.191 -1.594 1.00 0.00 H new ATOM 0 HB THR A 97 122.860 12.227 -3.136 1.00 0.00 H new ATOM 0 HG1 THR A 97 121.705 14.243 -2.990 1.00 0.00 H new ATOM 0 HG21 THR A 97 121.155 12.792 -4.841 1.00 0.00 H new ATOM 0 HG22 THR A 97 121.169 11.044 -4.505 1.00 0.00 H new ATOM 0 HG23 THR A 97 119.891 12.073 -3.816 1.00 0.00 H new ATOM 1492 N TYR A 98 120.935 9.019 -2.648 1.00 0.00 N ATOM 1493 CA TYR A 98 121.162 7.686 -3.185 1.00 0.00 C ATOM 1494 C TYR A 98 120.609 7.619 -4.606 1.00 0.00 C ATOM 1495 O TYR A 98 119.637 8.298 -4.922 1.00 0.00 O ATOM 1496 CB TYR A 98 120.445 6.649 -2.317 1.00 0.00 C ATOM 1497 CG TYR A 98 120.878 6.635 -0.866 1.00 0.00 C ATOM 1498 CD1 TYR A 98 121.941 5.818 -0.457 1.00 0.00 C ATOM 1499 CD2 TYR A 98 120.209 7.429 0.074 1.00 0.00 C ATOM 1500 CE1 TYR A 98 122.331 5.797 0.889 1.00 0.00 C ATOM 1501 CE2 TYR A 98 120.601 7.409 1.418 1.00 0.00 C ATOM 1502 CZ TYR A 98 121.662 6.593 1.828 1.00 0.00 C ATOM 1503 OH TYR A 98 122.049 6.573 3.154 1.00 0.00 O ATOM 0 H TYR A 98 119.950 9.262 -2.540 1.00 0.00 H new ATOM 0 HA TYR A 98 122.231 7.475 -3.191 1.00 0.00 H new ATOM 0 HB2 TYR A 98 119.372 6.837 -2.361 1.00 0.00 H new ATOM 0 HB3 TYR A 98 120.613 5.660 -2.742 1.00 0.00 H new ATOM 0 HD1 TYR A 98 122.460 5.205 -1.179 1.00 0.00 H new ATOM 0 HD2 TYR A 98 119.389 8.058 -0.239 1.00 0.00 H new ATOM 0 HE1 TYR A 98 123.149 5.166 1.203 1.00 0.00 H new ATOM 0 HE2 TYR A 98 120.084 8.024 2.140 1.00 0.00 H new ATOM 0 HH TYR A 98 121.642 7.330 3.625 1.00 0.00 H new ATOM 1513 N ALA A 99 121.221 6.805 -5.458 1.00 0.00 N ATOM 1514 CA ALA A 99 120.773 6.687 -6.843 1.00 0.00 C ATOM 1515 C ALA A 99 119.677 5.634 -6.970 1.00 0.00 C ATOM 1516 O ALA A 99 119.848 4.493 -6.538 1.00 0.00 O ATOM 1517 CB ALA A 99 121.954 6.308 -7.740 1.00 0.00 C ATOM 0 H ALA A 99 122.022 6.221 -5.219 1.00 0.00 H new ATOM 0 HA ALA A 99 120.369 7.650 -7.156 1.00 0.00 H new ATOM 0 HB1 ALA A 99 121.614 6.221 -8.772 1.00 0.00 H new ATOM 0 HB2 ALA A 99 122.722 7.078 -7.675 1.00 0.00 H new ATOM 0 HB3 ALA A 99 122.368 5.354 -7.413 1.00 0.00 H new ATOM 1523 N LEU A 100 118.552 6.019 -7.566 1.00 0.00 N ATOM 1524 CA LEU A 100 117.452 5.086 -7.774 1.00 0.00 C ATOM 1525 C LEU A 100 117.662 4.304 -9.062 1.00 0.00 C ATOM 1526 O LEU A 100 117.584 3.076 -9.077 1.00 0.00 O ATOM 1527 CB LEU A 100 116.119 5.832 -7.864 1.00 0.00 C ATOM 1528 CG LEU A 100 115.661 6.267 -6.473 1.00 0.00 C ATOM 1529 CD1 LEU A 100 114.642 7.400 -6.614 1.00 0.00 C ATOM 1530 CD2 LEU A 100 115.000 5.079 -5.769 1.00 0.00 C ATOM 0 H LEU A 100 118.380 6.963 -7.911 1.00 0.00 H new ATOM 0 HA LEU A 100 117.428 4.403 -6.925 1.00 0.00 H new ATOM 0 HB2 LEU A 100 116.225 6.704 -8.509 1.00 0.00 H new ATOM 0 HB3 LEU A 100 115.365 5.190 -8.319 1.00 0.00 H new ATOM 0 HG LEU A 100 116.516 6.610 -5.891 1.00 0.00 H new ATOM 0 HD11 LEU A 100 114.310 7.716 -5.625 1.00 0.00 H new ATOM 0 HD12 LEU A 100 115.104 8.243 -7.128 1.00 0.00 H new ATOM 0 HD13 LEU A 100 113.785 7.049 -7.189 1.00 0.00 H new ATOM 0 HD21 LEU A 100 114.671 5.382 -4.775 1.00 0.00 H new ATOM 0 HD22 LEU A 100 114.141 4.744 -6.350 1.00 0.00 H new ATOM 0 HD23 LEU A 100 115.718 4.263 -5.680 1.00 0.00 H new ATOM 1542 N ASN A 101 117.932 5.029 -10.146 1.00 0.00 N ATOM 1543 CA ASN A 101 118.085 4.397 -11.459 1.00 0.00 C ATOM 1544 C ASN A 101 119.553 4.313 -11.878 1.00 0.00 C ATOM 1545 O ASN A 101 120.429 4.941 -11.280 1.00 0.00 O ATOM 1546 CB ASN A 101 117.254 5.143 -12.512 1.00 0.00 C ATOM 1547 CG ASN A 101 117.828 6.525 -12.814 1.00 0.00 C ATOM 1548 OD1 ASN A 101 118.836 6.928 -12.238 1.00 0.00 O ATOM 1549 ND2 ASN A 101 117.236 7.281 -13.698 1.00 0.00 N ATOM 0 H ASN A 101 118.049 6.042 -10.145 1.00 0.00 H new ATOM 0 HA ASN A 101 117.713 3.375 -11.383 1.00 0.00 H new ATOM 0 HB2 ASN A 101 117.219 4.556 -13.430 1.00 0.00 H new ATOM 0 HB3 ASN A 101 116.228 5.245 -12.159 1.00 0.00 H new ATOM 0 HD21 ASN A 101 117.610 8.206 -13.911 1.00 0.00 H new ATOM 0 HD22 ASN A 101 116.399 6.947 -14.176 1.00 0.00 H new ATOM 1556 N ASP A 102 119.811 3.535 -12.922 1.00 0.00 N ATOM 1557 CA ASP A 102 121.181 3.232 -13.321 1.00 0.00 C ATOM 1558 C ASP A 102 121.990 4.496 -13.599 1.00 0.00 C ATOM 1559 O ASP A 102 123.170 4.562 -13.259 1.00 0.00 O ATOM 1560 CB ASP A 102 121.174 2.338 -14.566 1.00 0.00 C ATOM 1561 CG ASP A 102 120.557 3.068 -15.757 1.00 0.00 C ATOM 1562 OD1 ASP A 102 119.705 3.915 -15.541 1.00 0.00 O ATOM 1563 OD2 ASP A 102 120.948 2.768 -16.874 1.00 0.00 O ATOM 0 H ASP A 102 119.094 3.104 -13.506 1.00 0.00 H new ATOM 0 HA ASP A 102 121.657 2.711 -12.491 1.00 0.00 H new ATOM 0 HB2 ASP A 102 122.193 2.036 -14.808 1.00 0.00 H new ATOM 0 HB3 ASP A 102 120.612 1.427 -14.361 1.00 0.00 H new ATOM 1568 N ARG A 103 121.361 5.497 -14.208 1.00 0.00 N ATOM 1569 CA ARG A 103 122.079 6.711 -14.586 1.00 0.00 C ATOM 1570 C ARG A 103 122.587 7.467 -13.360 1.00 0.00 C ATOM 1571 O ARG A 103 123.724 7.939 -13.339 1.00 0.00 O ATOM 1572 CB ARG A 103 121.175 7.597 -15.447 1.00 0.00 C ATOM 1573 CG ARG A 103 120.942 6.893 -16.787 1.00 0.00 C ATOM 1574 CD ARG A 103 120.127 7.789 -17.719 1.00 0.00 C ATOM 1575 NE ARG A 103 118.835 8.112 -17.108 1.00 0.00 N ATOM 1576 CZ ARG A 103 117.847 7.221 -16.953 1.00 0.00 C ATOM 1577 NH1 ARG A 103 117.965 5.968 -17.322 1.00 0.00 N ATOM 1578 NH2 ARG A 103 116.731 7.622 -16.413 1.00 0.00 N ATOM 0 H ARG A 103 120.370 5.494 -14.448 1.00 0.00 H new ATOM 0 HA ARG A 103 122.955 6.428 -15.169 1.00 0.00 H new ATOM 0 HB2 ARG A 103 120.226 7.774 -14.942 1.00 0.00 H new ATOM 0 HB3 ARG A 103 121.638 8.571 -15.606 1.00 0.00 H new ATOM 0 HG2 ARG A 103 121.899 6.649 -17.249 1.00 0.00 H new ATOM 0 HG3 ARG A 103 120.417 5.951 -16.625 1.00 0.00 H new ATOM 0 HD2 ARG A 103 120.678 8.706 -17.928 1.00 0.00 H new ATOM 0 HD3 ARG A 103 119.971 7.287 -18.674 1.00 0.00 H new ATOM 0 HE ARG A 103 118.680 9.066 -16.783 1.00 0.00 H new ATOM 0 HH11 ARG A 103 118.834 5.640 -17.745 1.00 0.00 H new ATOM 0 HH12 ARG A 103 117.188 5.321 -17.186 1.00 0.00 H new ATOM 0 HH21 ARG A 103 116.626 8.593 -16.120 1.00 0.00 H new ATOM 0 HH22 ARG A 103 115.962 6.964 -16.283 1.00 0.00 H new ATOM 1592 N ALA A 104 121.761 7.556 -12.323 1.00 0.00 N ATOM 1593 CA ALA A 104 122.192 8.177 -11.073 1.00 0.00 C ATOM 1594 C ALA A 104 123.378 7.422 -10.472 1.00 0.00 C ATOM 1595 O ALA A 104 124.297 8.028 -9.916 1.00 0.00 O ATOM 1596 CB ALA A 104 121.033 8.195 -10.075 1.00 0.00 C ATOM 0 H ALA A 104 120.801 7.211 -12.320 1.00 0.00 H new ATOM 0 HA ALA A 104 122.504 9.199 -11.287 1.00 0.00 H new ATOM 0 HB1 ALA A 104 121.361 8.659 -9.145 1.00 0.00 H new ATOM 0 HB2 ALA A 104 120.203 8.765 -10.492 1.00 0.00 H new ATOM 0 HB3 ALA A 104 120.708 7.174 -9.876 1.00 0.00 H new ATOM 1602 N GLU A 105 123.361 6.096 -10.585 1.00 0.00 N ATOM 1603 CA GLU A 105 124.426 5.279 -10.013 1.00 0.00 C ATOM 1604 C GLU A 105 125.756 5.557 -10.706 1.00 0.00 C ATOM 1605 O GLU A 105 126.750 5.882 -10.056 1.00 0.00 O ATOM 1606 CB GLU A 105 124.076 3.796 -10.145 1.00 0.00 C ATOM 1607 CG GLU A 105 125.075 2.963 -9.333 1.00 0.00 C ATOM 1608 CD GLU A 105 124.837 1.458 -9.498 1.00 0.00 C ATOM 1609 OE1 GLU A 105 123.944 1.070 -10.237 1.00 0.00 O ATOM 1610 OE2 GLU A 105 125.565 0.705 -8.873 1.00 0.00 O ATOM 0 H GLU A 105 122.629 5.570 -11.062 1.00 0.00 H new ATOM 0 HA GLU A 105 124.524 5.536 -8.958 1.00 0.00 H new ATOM 0 HB2 GLU A 105 123.062 3.617 -9.788 1.00 0.00 H new ATOM 0 HB3 GLU A 105 124.103 3.497 -11.193 1.00 0.00 H new ATOM 0 HG2 GLU A 105 126.090 3.206 -9.648 1.00 0.00 H new ATOM 0 HG3 GLU A 105 124.996 3.229 -8.279 1.00 0.00 H new ATOM 1617 N LYS A 106 125.764 5.478 -12.033 1.00 0.00 N ATOM 1618 CA LYS A 106 126.989 5.744 -12.794 1.00 0.00 C ATOM 1619 C LYS A 106 127.462 7.200 -12.657 1.00 0.00 C ATOM 1620 O LYS A 106 128.630 7.497 -12.908 1.00 0.00 O ATOM 1621 CB LYS A 106 126.809 5.358 -14.269 1.00 0.00 C ATOM 1622 CG LYS A 106 125.823 6.300 -14.965 1.00 0.00 C ATOM 1623 CD LYS A 106 125.591 5.826 -16.401 1.00 0.00 C ATOM 1624 CE LYS A 106 124.870 6.918 -17.191 1.00 0.00 C ATOM 1625 NZ LYS A 106 125.868 7.895 -17.712 1.00 0.00 N ATOM 0 H LYS A 106 124.952 5.236 -12.600 1.00 0.00 H new ATOM 0 HA LYS A 106 127.772 5.119 -12.366 1.00 0.00 H new ATOM 0 HB2 LYS A 106 127.772 5.393 -14.778 1.00 0.00 H new ATOM 0 HB3 LYS A 106 126.448 4.332 -14.339 1.00 0.00 H new ATOM 0 HG2 LYS A 106 124.879 6.322 -14.421 1.00 0.00 H new ATOM 0 HG3 LYS A 106 126.214 7.317 -14.965 1.00 0.00 H new ATOM 0 HD2 LYS A 106 126.544 5.589 -16.875 1.00 0.00 H new ATOM 0 HD3 LYS A 106 124.998 4.911 -16.401 1.00 0.00 H new ATOM 0 HE2 LYS A 106 124.312 6.476 -18.017 1.00 0.00 H new ATOM 0 HE3 LYS A 106 124.147 7.426 -16.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 125.378 8.638 -18.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 126.381 8.325 -16.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 126.542 7.405 -18.334 1.00 0.00 H new ATOM 1639 N ALA A 107 126.563 8.103 -12.264 1.00 0.00 N ATOM 1640 CA ALA A 107 126.931 9.492 -11.982 1.00 0.00 C ATOM 1641 C ALA A 107 127.604 9.665 -10.610 1.00 0.00 C ATOM 1642 O ALA A 107 127.803 10.792 -10.159 1.00 0.00 O ATOM 1643 CB ALA A 107 125.683 10.374 -12.042 1.00 0.00 C ATOM 0 H ALA A 107 125.573 7.897 -12.133 1.00 0.00 H new ATOM 0 HA ALA A 107 127.655 9.790 -12.741 1.00 0.00 H new ATOM 0 HB1 ALA A 107 125.958 11.408 -11.832 1.00 0.00 H new ATOM 0 HB2 ALA A 107 125.240 10.311 -13.036 1.00 0.00 H new ATOM 0 HB3 ALA A 107 124.960 10.033 -11.301 1.00 0.00 H new ATOM 1649 N GLY A 108 127.953 8.561 -9.948 1.00 0.00 N ATOM 1650 CA GLY A 108 128.681 8.620 -8.684 1.00 0.00 C ATOM 1651 C GLY A 108 127.792 8.943 -7.485 1.00 0.00 C ATOM 1652 O GLY A 108 128.277 9.444 -6.470 1.00 0.00 O ATOM 0 H GLY A 108 127.742 7.616 -10.268 1.00 0.00 H new ATOM 0 HA2 GLY A 108 129.175 7.664 -8.513 1.00 0.00 H new ATOM 0 HA3 GLY A 108 129.464 9.374 -8.760 1.00 0.00 H new ATOM 1656 N HIS A 109 126.494 8.662 -7.594 1.00 0.00 N ATOM 1657 CA HIS A 109 125.619 8.720 -6.430 1.00 0.00 C ATOM 1658 C HIS A 109 125.462 7.304 -5.858 1.00 0.00 C ATOM 1659 O HIS A 109 124.863 6.461 -6.528 1.00 0.00 O ATOM 1660 CB HIS A 109 124.245 9.249 -6.846 1.00 0.00 C ATOM 1661 CG HIS A 109 124.221 10.735 -7.084 1.00 0.00 C ATOM 1662 ND1 HIS A 109 124.616 11.645 -6.116 1.00 0.00 N ATOM 1663 CD2 HIS A 109 123.852 11.485 -8.174 1.00 0.00 C ATOM 1664 CE1 HIS A 109 124.476 12.877 -6.637 1.00 0.00 C ATOM 1665 NE2 HIS A 109 124.014 12.838 -7.888 1.00 0.00 N ATOM 0 H HIS A 109 126.033 8.396 -8.464 1.00 0.00 H new ATOM 0 HA HIS A 109 126.049 9.383 -5.679 1.00 0.00 H new ATOM 0 HB2 HIS A 109 123.928 8.738 -7.755 1.00 0.00 H new ATOM 0 HB3 HIS A 109 123.519 9.001 -6.071 1.00 0.00 H new ATOM 0 HD2 HIS A 109 123.491 11.086 -9.110 1.00 0.00 H new ATOM 0 HE1 HIS A 109 124.709 13.788 -6.106 1.00 0.00 H new ATOM 0 HE2 HIS A 109 123.821 13.629 -8.502 1.00 0.00 H new ATOM 1673 N PRO A 110 125.959 6.999 -4.671 1.00 0.00 N ATOM 1674 CA PRO A 110 125.907 5.595 -4.148 1.00 0.00 C ATOM 1675 C PRO A 110 124.482 5.039 -4.161 1.00 0.00 C ATOM 1676 O PRO A 110 123.531 5.814 -4.093 1.00 0.00 O ATOM 1677 CB PRO A 110 126.438 5.694 -2.715 1.00 0.00 C ATOM 1678 CG PRO A 110 127.248 6.943 -2.681 1.00 0.00 C ATOM 1679 CD PRO A 110 126.611 7.892 -3.692 1.00 0.00 C ATOM 0 HA PRO A 110 126.494 4.915 -4.765 1.00 0.00 H new ATOM 0 HB2 PRO A 110 125.621 5.736 -1.995 1.00 0.00 H new ATOM 0 HB3 PRO A 110 127.044 4.825 -2.459 1.00 0.00 H new ATOM 0 HG2 PRO A 110 127.247 7.380 -1.683 1.00 0.00 H new ATOM 0 HG3 PRO A 110 128.287 6.740 -2.939 1.00 0.00 H new ATOM 0 HD2 PRO A 110 125.889 8.554 -3.215 1.00 0.00 H new ATOM 0 HD3 PRO A 110 127.359 8.526 -4.168 1.00 0.00 H new ATOM 1687 N PRO A 111 124.300 3.739 -4.267 1.00 0.00 N ATOM 1688 CA PRO A 111 122.929 3.147 -4.350 1.00 0.00 C ATOM 1689 C PRO A 111 122.234 3.074 -2.992 1.00 0.00 C ATOM 1690 O PRO A 111 122.885 3.100 -1.948 1.00 0.00 O ATOM 1691 CB PRO A 111 123.164 1.751 -4.926 1.00 0.00 C ATOM 1692 CG PRO A 111 124.555 1.382 -4.537 1.00 0.00 C ATOM 1693 CD PRO A 111 125.332 2.683 -4.324 1.00 0.00 C ATOM 0 HA PRO A 111 122.265 3.757 -4.963 1.00 0.00 H new ATOM 0 HB2 PRO A 111 122.444 1.037 -4.527 1.00 0.00 H new ATOM 0 HB3 PRO A 111 123.047 1.750 -6.010 1.00 0.00 H new ATOM 0 HG2 PRO A 111 124.553 0.783 -3.626 1.00 0.00 H new ATOM 0 HG3 PRO A 111 125.023 0.778 -5.314 1.00 0.00 H new ATOM 0 HD2 PRO A 111 125.914 2.649 -3.403 1.00 0.00 H new ATOM 0 HD3 PRO A 111 126.035 2.861 -5.138 1.00 0.00 H new ATOM 1701 N ILE A 112 120.905 2.980 -3.017 1.00 0.00 N ATOM 1702 CA ILE A 112 120.121 2.876 -1.785 1.00 0.00 C ATOM 1703 C ILE A 112 120.473 1.616 -0.973 1.00 0.00 C ATOM 1704 O ILE A 112 120.082 1.532 0.190 1.00 0.00 O ATOM 1705 CB ILE A 112 118.613 2.908 -2.118 1.00 0.00 C ATOM 1706 CG1 ILE A 112 118.286 4.244 -2.794 1.00 0.00 C ATOM 1707 CG2 ILE A 112 117.764 2.784 -0.841 1.00 0.00 C ATOM 1708 CD1 ILE A 112 116.846 4.247 -3.320 1.00 0.00 C ATOM 0 H ILE A 112 120.350 2.974 -3.873 1.00 0.00 H new ATOM 0 HA ILE A 112 120.371 3.733 -1.160 1.00 0.00 H new ATOM 0 HB ILE A 112 118.383 2.070 -2.776 1.00 0.00 H new ATOM 0 HG12 ILE A 112 118.421 5.059 -2.083 1.00 0.00 H new ATOM 0 HG13 ILE A 112 118.979 4.420 -3.616 1.00 0.00 H new ATOM 0 HG21 ILE A 112 116.706 2.809 -1.103 1.00 0.00 H new ATOM 0 HG22 ILE A 112 117.992 1.842 -0.343 1.00 0.00 H new ATOM 0 HG23 ILE A 112 117.991 3.613 -0.171 1.00 0.00 H new ATOM 0 HD11 ILE A 112 116.635 5.204 -3.796 1.00 0.00 H new ATOM 0 HD12 ILE A 112 116.723 3.445 -4.048 1.00 0.00 H new ATOM 0 HD13 ILE A 112 116.155 4.094 -2.491 1.00 0.00 H new ATOM 1720 N THR A 113 121.243 0.678 -1.539 1.00 0.00 N ATOM 1721 CA THR A 113 121.487 -0.617 -0.898 1.00 0.00 C ATOM 1722 C THR A 113 121.755 -0.570 0.617 1.00 0.00 C ATOM 1723 O THR A 113 121.171 -1.394 1.324 1.00 0.00 O ATOM 1724 CB THR A 113 122.571 -1.415 -1.649 1.00 0.00 C ATOM 1725 OG1 THR A 113 122.419 -2.792 -1.340 1.00 0.00 O ATOM 1726 CG2 THR A 113 123.999 -0.987 -1.285 1.00 0.00 C ATOM 0 H THR A 113 121.707 0.793 -2.440 1.00 0.00 H new ATOM 0 HA THR A 113 120.538 -1.147 -0.978 1.00 0.00 H new ATOM 0 HB THR A 113 122.435 -1.219 -2.713 1.00 0.00 H new ATOM 0 HG1 THR A 113 123.102 -3.311 -1.813 1.00 0.00 H new ATOM 0 HG21 THR A 113 124.713 -1.587 -1.848 1.00 0.00 H new ATOM 0 HG22 THR A 113 124.137 0.066 -1.530 1.00 0.00 H new ATOM 0 HG23 THR A 113 124.162 -1.135 -0.218 1.00 0.00 H new ATOM 1734 N PRO A 114 122.526 0.357 1.165 1.00 0.00 N ATOM 1735 CA PRO A 114 122.889 0.289 2.618 1.00 0.00 C ATOM 1736 C PRO A 114 121.668 0.381 3.534 1.00 0.00 C ATOM 1737 O PRO A 114 121.665 -0.180 4.629 1.00 0.00 O ATOM 1738 CB PRO A 114 123.844 1.470 2.845 1.00 0.00 C ATOM 1739 CG PRO A 114 124.263 1.910 1.486 1.00 0.00 C ATOM 1740 CD PRO A 114 123.088 1.584 0.571 1.00 0.00 C ATOM 0 HA PRO A 114 123.348 -0.669 2.862 1.00 0.00 H new ATOM 0 HB2 PRO A 114 123.348 2.278 3.383 1.00 0.00 H new ATOM 0 HB3 PRO A 114 124.704 1.170 3.443 1.00 0.00 H new ATOM 0 HG2 PRO A 114 124.488 2.976 1.471 1.00 0.00 H new ATOM 0 HG3 PRO A 114 125.166 1.389 1.166 1.00 0.00 H new ATOM 0 HD2 PRO A 114 122.357 2.393 0.551 1.00 0.00 H new ATOM 0 HD3 PRO A 114 123.412 1.422 -0.457 1.00 0.00 H new ATOM 1748 N ILE A 115 120.633 1.088 3.086 1.00 0.00 N ATOM 1749 CA ILE A 115 119.419 1.257 3.892 1.00 0.00 C ATOM 1750 C ILE A 115 118.290 0.299 3.499 1.00 0.00 C ATOM 1751 O ILE A 115 117.192 0.416 4.038 1.00 0.00 O ATOM 1752 CB ILE A 115 118.893 2.703 3.825 1.00 0.00 C ATOM 1753 CG1 ILE A 115 118.827 3.202 2.373 1.00 0.00 C ATOM 1754 CG2 ILE A 115 119.798 3.622 4.648 1.00 0.00 C ATOM 1755 CD1 ILE A 115 118.064 4.532 2.293 1.00 0.00 C ATOM 0 H ILE A 115 120.607 1.551 2.177 1.00 0.00 H new ATOM 0 HA ILE A 115 119.720 1.019 4.912 1.00 0.00 H new ATOM 0 HB ILE A 115 117.884 2.718 4.237 1.00 0.00 H new ATOM 0 HG12 ILE A 115 119.836 3.331 1.981 1.00 0.00 H new ATOM 0 HG13 ILE A 115 118.335 2.456 1.748 1.00 0.00 H new ATOM 0 HG21 ILE A 115 119.422 4.644 4.597 1.00 0.00 H new ATOM 0 HG22 ILE A 115 119.807 3.290 5.686 1.00 0.00 H new ATOM 0 HG23 ILE A 115 120.811 3.588 4.248 1.00 0.00 H new ATOM 0 HD11 ILE A 115 118.028 4.869 1.257 1.00 0.00 H new ATOM 0 HD12 ILE A 115 117.049 4.392 2.665 1.00 0.00 H new ATOM 0 HD13 ILE A 115 118.573 5.280 2.901 1.00 0.00 H new ATOM 1767 N ARG A 116 118.532 -0.639 2.580 1.00 0.00 N ATOM 1768 CA ARG A 116 117.492 -1.589 2.188 1.00 0.00 C ATOM 1769 C ARG A 116 117.303 -2.651 3.266 1.00 0.00 C ATOM 1770 O ARG A 116 118.267 -3.087 3.896 1.00 0.00 O ATOM 1771 CB ARG A 116 117.851 -2.265 0.862 1.00 0.00 C ATOM 1772 CG ARG A 116 117.838 -1.228 -0.263 1.00 0.00 C ATOM 1773 CD ARG A 116 118.136 -1.915 -1.598 1.00 0.00 C ATOM 1774 NE ARG A 116 117.014 -2.766 -2.004 1.00 0.00 N ATOM 1775 CZ ARG A 116 117.049 -3.572 -3.077 1.00 0.00 C ATOM 1776 NH1 ARG A 116 118.108 -3.669 -3.845 1.00 0.00 N ATOM 1777 NH2 ARG A 116 115.995 -4.283 -3.367 1.00 0.00 N ATOM 0 H ARG A 116 119.424 -0.759 2.101 1.00 0.00 H new ATOM 0 HA ARG A 116 116.561 -1.036 2.065 1.00 0.00 H new ATOM 0 HB2 ARG A 116 118.836 -2.727 0.933 1.00 0.00 H new ATOM 0 HB3 ARG A 116 117.140 -3.062 0.644 1.00 0.00 H new ATOM 0 HG2 ARG A 116 116.867 -0.735 -0.305 1.00 0.00 H new ATOM 0 HG3 ARG A 116 118.580 -0.454 -0.067 1.00 0.00 H new ATOM 0 HD2 ARG A 116 118.325 -1.164 -2.365 1.00 0.00 H new ATOM 0 HD3 ARG A 116 119.041 -2.516 -1.510 1.00 0.00 H new ATOM 0 HE ARG A 116 116.163 -2.745 -1.442 1.00 0.00 H new ATOM 0 HH11 ARG A 116 118.942 -3.121 -3.635 1.00 0.00 H new ATOM 0 HH12 ARG A 116 118.097 -4.293 -4.652 1.00 0.00 H new ATOM 0 HH21 ARG A 116 115.162 -4.221 -2.782 1.00 0.00 H new ATOM 0 HH22 ARG A 116 116.004 -4.901 -4.179 1.00 0.00 H new ATOM 1791 N ALA A 117 116.056 -3.065 3.477 1.00 0.00 N ATOM 1792 CA ALA A 117 115.754 -4.067 4.491 1.00 0.00 C ATOM 1793 C ALA A 117 115.893 -5.477 3.928 1.00 0.00 C ATOM 1794 O ALA A 117 115.481 -5.751 2.801 1.00 0.00 O ATOM 1795 CB ALA A 117 114.325 -3.872 4.996 1.00 0.00 C ATOM 0 H ALA A 117 115.244 -2.724 2.962 1.00 0.00 H new ATOM 0 HA ALA A 117 116.463 -3.945 5.310 1.00 0.00 H new ATOM 0 HB1 ALA A 117 114.101 -4.623 5.754 1.00 0.00 H new ATOM 0 HB2 ALA A 117 114.225 -2.877 5.430 1.00 0.00 H new ATOM 0 HB3 ALA A 117 113.628 -3.977 4.165 1.00 0.00 H new ATOM 1883 N ILE A 125 114.404 -6.837 0.012 1.00 0.00 N ATOM 1884 CA ILE A 125 113.110 -6.363 -0.463 1.00 0.00 C ATOM 1885 C ILE A 125 113.304 -5.388 -1.625 1.00 0.00 C ATOM 1886 O ILE A 125 114.084 -4.440 -1.533 1.00 0.00 O ATOM 1887 CB ILE A 125 112.363 -5.706 0.708 1.00 0.00 C ATOM 1888 CG1 ILE A 125 112.110 -6.756 1.800 1.00 0.00 C ATOM 1889 CG2 ILE A 125 111.013 -5.142 0.248 1.00 0.00 C ATOM 1890 CD1 ILE A 125 111.929 -6.071 3.157 1.00 0.00 C ATOM 0 HA ILE A 125 112.514 -7.197 -0.833 1.00 0.00 H new ATOM 0 HB ILE A 125 112.976 -4.891 1.093 1.00 0.00 H new ATOM 0 HG12 ILE A 125 111.221 -7.338 1.556 1.00 0.00 H new ATOM 0 HG13 ILE A 125 112.946 -7.454 1.845 1.00 0.00 H new ATOM 0 HG21 ILE A 125 110.503 -4.682 1.095 1.00 0.00 H new ATOM 0 HG22 ILE A 125 111.177 -4.393 -0.527 1.00 0.00 H new ATOM 0 HG23 ILE A 125 110.398 -5.949 -0.151 1.00 0.00 H new ATOM 0 HD11 ILE A 125 111.750 -6.825 3.924 1.00 0.00 H new ATOM 0 HD12 ILE A 125 112.830 -5.509 3.404 1.00 0.00 H new ATOM 0 HD13 ILE A 125 111.078 -5.391 3.111 1.00 0.00 H new ATOM 1902 N SER A 126 112.576 -5.633 -2.711 1.00 0.00 N ATOM 1903 CA SER A 126 112.728 -4.848 -3.932 1.00 0.00 C ATOM 1904 C SER A 126 112.352 -3.387 -3.722 1.00 0.00 C ATOM 1905 O SER A 126 111.392 -3.068 -3.024 1.00 0.00 O ATOM 1906 CB SER A 126 111.846 -5.440 -5.032 1.00 0.00 C ATOM 1907 OG SER A 126 112.224 -6.792 -5.257 1.00 0.00 O ATOM 0 H SER A 126 111.874 -6.370 -2.770 1.00 0.00 H new ATOM 0 HA SER A 126 113.778 -4.887 -4.221 1.00 0.00 H new ATOM 0 HB2 SER A 126 110.797 -5.387 -4.742 1.00 0.00 H new ATOM 0 HB3 SER A 126 111.952 -4.862 -5.950 1.00 0.00 H new ATOM 0 HG SER A 126 111.660 -7.177 -5.960 1.00 0.00 H new ATOM 1913 N LEU A 127 113.132 -2.508 -4.344 1.00 0.00 N ATOM 1914 CA LEU A 127 112.797 -1.084 -4.390 1.00 0.00 C ATOM 1915 C LEU A 127 112.004 -0.716 -5.656 1.00 0.00 C ATOM 1916 O LEU A 127 111.805 0.465 -5.937 1.00 0.00 O ATOM 1917 CB LEU A 127 114.078 -0.242 -4.359 1.00 0.00 C ATOM 1918 CG LEU A 127 114.940 -0.607 -3.146 1.00 0.00 C ATOM 1919 CD1 LEU A 127 116.231 0.213 -3.179 1.00 0.00 C ATOM 1920 CD2 LEU A 127 114.182 -0.291 -1.855 1.00 0.00 C ATOM 0 H LEU A 127 113.999 -2.753 -4.823 1.00 0.00 H new ATOM 0 HA LEU A 127 112.177 -0.875 -3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 127 114.646 -0.402 -5.276 1.00 0.00 H new ATOM 0 HB3 LEU A 127 113.822 0.817 -4.323 1.00 0.00 H new ATOM 0 HG LEU A 127 115.172 -1.671 -3.179 1.00 0.00 H new ATOM 0 HD11 LEU A 127 116.847 -0.044 -2.317 1.00 0.00 H new ATOM 0 HD12 LEU A 127 116.779 -0.007 -4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 127 115.988 1.275 -3.148 1.00 0.00 H new ATOM 0 HD21 LEU A 127 114.800 -0.553 -0.997 1.00 0.00 H new ATOM 0 HD22 LEU A 127 113.947 0.773 -1.822 1.00 0.00 H new ATOM 0 HD23 LEU A 127 113.257 -0.868 -1.825 1.00 0.00 H new ATOM 1932 N GLY A 128 111.552 -1.709 -6.425 1.00 0.00 N ATOM 1933 CA GLY A 128 110.899 -1.450 -7.706 1.00 0.00 C ATOM 1934 C GLY A 128 109.810 -0.384 -7.609 1.00 0.00 C ATOM 1935 O GLY A 128 109.739 0.511 -8.452 1.00 0.00 O ATOM 0 H GLY A 128 111.627 -2.697 -6.182 1.00 0.00 H new ATOM 0 HA2 GLY A 128 111.647 -1.134 -8.433 1.00 0.00 H new ATOM 0 HA3 GLY A 128 110.463 -2.376 -8.080 1.00 0.00 H new ATOM 1939 N ALA A 129 108.977 -0.459 -6.574 1.00 0.00 N ATOM 1940 CA ALA A 129 107.870 0.484 -6.435 1.00 0.00 C ATOM 1941 C ALA A 129 108.389 1.916 -6.347 1.00 0.00 C ATOM 1942 O ALA A 129 107.921 2.806 -7.060 1.00 0.00 O ATOM 1943 CB ALA A 129 107.058 0.155 -5.182 1.00 0.00 C ATOM 0 H ALA A 129 109.045 -1.152 -5.829 1.00 0.00 H new ATOM 0 HA ALA A 129 107.232 0.396 -7.315 1.00 0.00 H new ATOM 0 HB1 ALA A 129 106.235 0.863 -5.086 1.00 0.00 H new ATOM 0 HB2 ALA A 129 106.660 -0.856 -5.262 1.00 0.00 H new ATOM 0 HB3 ALA A 129 107.700 0.224 -4.304 1.00 0.00 H new ATOM 1949 N LEU A 130 109.383 2.128 -5.494 1.00 0.00 N ATOM 1950 CA LEU A 130 109.940 3.462 -5.306 1.00 0.00 C ATOM 1951 C LEU A 130 110.486 4.003 -6.625 1.00 0.00 C ATOM 1952 O LEU A 130 110.277 5.167 -6.969 1.00 0.00 O ATOM 1953 CB LEU A 130 111.055 3.404 -4.262 1.00 0.00 C ATOM 1954 CG LEU A 130 111.563 4.816 -3.966 1.00 0.00 C ATOM 1955 CD1 LEU A 130 110.476 5.608 -3.238 1.00 0.00 C ATOM 1956 CD2 LEU A 130 112.808 4.727 -3.081 1.00 0.00 C ATOM 0 H LEU A 130 109.817 1.401 -4.926 1.00 0.00 H new ATOM 0 HA LEU A 130 109.152 4.131 -4.960 1.00 0.00 H new ATOM 0 HB2 LEU A 130 110.685 2.942 -3.347 1.00 0.00 H new ATOM 0 HB3 LEU A 130 111.873 2.782 -4.625 1.00 0.00 H new ATOM 0 HG LEU A 130 111.812 5.319 -4.900 1.00 0.00 H new ATOM 0 HD11 LEU A 130 110.838 6.614 -3.027 1.00 0.00 H new ATOM 0 HD12 LEU A 130 109.587 5.667 -3.865 1.00 0.00 H new ATOM 0 HD13 LEU A 130 110.227 5.108 -2.302 1.00 0.00 H new ATOM 0 HD21 LEU A 130 113.175 5.731 -2.867 1.00 0.00 H new ATOM 0 HD22 LEU A 130 112.555 4.226 -2.147 1.00 0.00 H new ATOM 0 HD23 LEU A 130 113.582 4.161 -3.598 1.00 0.00 H new ATOM 1968 N LEU A 131 111.163 3.141 -7.377 1.00 0.00 N ATOM 1969 CA LEU A 131 111.752 3.552 -8.645 1.00 0.00 C ATOM 1970 C LEU A 131 110.671 4.043 -9.601 1.00 0.00 C ATOM 1971 O LEU A 131 110.823 5.086 -10.234 1.00 0.00 O ATOM 1972 CB LEU A 131 112.504 2.372 -9.270 1.00 0.00 C ATOM 1973 CG LEU A 131 113.204 2.807 -10.561 1.00 0.00 C ATOM 1974 CD1 LEU A 131 114.384 3.720 -10.225 1.00 0.00 C ATOM 1975 CD2 LEU A 131 113.717 1.568 -11.300 1.00 0.00 C ATOM 0 H LEU A 131 111.316 2.163 -7.133 1.00 0.00 H new ATOM 0 HA LEU A 131 112.449 4.369 -8.460 1.00 0.00 H new ATOM 0 HB2 LEU A 131 113.238 1.985 -8.563 1.00 0.00 H new ATOM 0 HB3 LEU A 131 111.808 1.560 -9.482 1.00 0.00 H new ATOM 0 HG LEU A 131 112.498 3.347 -11.192 1.00 0.00 H new ATOM 0 HD11 LEU A 131 114.880 4.028 -11.146 1.00 0.00 H new ATOM 0 HD12 LEU A 131 114.023 4.602 -9.695 1.00 0.00 H new ATOM 0 HD13 LEU A 131 115.092 3.182 -9.594 1.00 0.00 H new ATOM 0 HD21 LEU A 131 114.216 1.873 -12.220 1.00 0.00 H new ATOM 0 HD22 LEU A 131 114.423 1.032 -10.665 1.00 0.00 H new ATOM 0 HD23 LEU A 131 112.878 0.915 -11.542 1.00 0.00 H new ATOM 1987 N SER A 132 109.568 3.308 -9.678 1.00 0.00 N ATOM 1988 CA SER A 132 108.501 3.657 -10.608 1.00 0.00 C ATOM 1989 C SER A 132 107.962 5.051 -10.309 1.00 0.00 C ATOM 1990 O SER A 132 107.721 5.841 -11.223 1.00 0.00 O ATOM 1991 CB SER A 132 107.367 2.636 -10.513 1.00 0.00 C ATOM 1992 OG SER A 132 106.719 2.773 -9.255 1.00 0.00 O ATOM 0 H SER A 132 109.390 2.476 -9.115 1.00 0.00 H new ATOM 0 HA SER A 132 108.911 3.649 -11.618 1.00 0.00 H new ATOM 0 HB2 SER A 132 106.653 2.791 -11.322 1.00 0.00 H new ATOM 0 HB3 SER A 132 107.761 1.626 -10.625 1.00 0.00 H new ATOM 0 HG SER A 132 107.349 2.553 -8.537 1.00 0.00 H new ATOM 1998 N THR A 133 107.812 5.366 -9.026 1.00 0.00 N ATOM 1999 CA THR A 133 107.270 6.663 -8.636 1.00 0.00 C ATOM 2000 C THR A 133 108.172 7.792 -9.128 1.00 0.00 C ATOM 2001 O THR A 133 107.706 8.747 -9.754 1.00 0.00 O ATOM 2002 CB THR A 133 107.135 6.739 -7.114 1.00 0.00 C ATOM 2003 OG1 THR A 133 106.378 5.628 -6.654 1.00 0.00 O ATOM 2004 CG2 THR A 133 106.428 8.037 -6.724 1.00 0.00 C ATOM 0 H THR A 133 108.054 4.751 -8.249 1.00 0.00 H new ATOM 0 HA THR A 133 106.286 6.775 -9.092 1.00 0.00 H new ATOM 0 HB THR A 133 108.126 6.720 -6.660 1.00 0.00 H new ATOM 0 HG1 THR A 133 106.291 5.673 -5.679 1.00 0.00 H new ATOM 0 HG21 THR A 133 106.333 8.088 -5.639 1.00 0.00 H new ATOM 0 HG22 THR A 133 107.009 8.888 -7.078 1.00 0.00 H new ATOM 0 HG23 THR A 133 105.437 8.061 -7.176 1.00 0.00 H new ATOM 2012 N THR A 134 109.471 7.662 -8.875 1.00 0.00 N ATOM 2013 CA THR A 134 110.409 8.713 -9.260 1.00 0.00 C ATOM 2014 C THR A 134 110.423 8.896 -10.775 1.00 0.00 C ATOM 2015 O THR A 134 110.465 10.021 -11.270 1.00 0.00 O ATOM 2016 CB THR A 134 111.816 8.391 -8.756 1.00 0.00 C ATOM 2017 OG1 THR A 134 111.753 8.062 -7.375 1.00 0.00 O ATOM 2018 CG2 THR A 134 112.716 9.615 -8.946 1.00 0.00 C ATOM 0 H THR A 134 109.893 6.856 -8.414 1.00 0.00 H new ATOM 0 HA THR A 134 110.079 9.645 -8.801 1.00 0.00 H new ATOM 0 HB THR A 134 112.223 7.549 -9.316 1.00 0.00 H new ATOM 0 HG1 THR A 134 110.923 8.416 -6.992 1.00 0.00 H new ATOM 0 HG21 THR A 134 113.720 9.388 -8.587 1.00 0.00 H new ATOM 0 HG22 THR A 134 112.759 9.874 -10.004 1.00 0.00 H new ATOM 0 HG23 THR A 134 112.311 10.455 -8.382 1.00 0.00 H new ATOM 2026 N LEU A 135 110.370 7.791 -11.512 1.00 0.00 N ATOM 2027 CA LEU A 135 110.377 7.858 -12.971 1.00 0.00 C ATOM 2028 C LEU A 135 109.176 8.646 -13.485 1.00 0.00 C ATOM 2029 O LEU A 135 109.293 9.412 -14.442 1.00 0.00 O ATOM 2030 CB LEU A 135 110.357 6.447 -13.563 1.00 0.00 C ATOM 2031 CG LEU A 135 111.662 5.725 -13.220 1.00 0.00 C ATOM 2032 CD1 LEU A 135 111.542 4.248 -13.601 1.00 0.00 C ATOM 2033 CD2 LEU A 135 112.815 6.356 -14.004 1.00 0.00 C ATOM 0 H LEU A 135 110.322 6.847 -11.129 1.00 0.00 H new ATOM 0 HA LEU A 135 111.288 8.369 -13.282 1.00 0.00 H new ATOM 0 HB2 LEU A 135 109.507 5.889 -13.169 1.00 0.00 H new ATOM 0 HB3 LEU A 135 110.232 6.498 -14.645 1.00 0.00 H new ATOM 0 HG LEU A 135 111.855 5.813 -12.151 1.00 0.00 H new ATOM 0 HD11 LEU A 135 112.471 3.733 -13.357 1.00 0.00 H new ATOM 0 HD12 LEU A 135 110.720 3.795 -13.047 1.00 0.00 H new ATOM 0 HD13 LEU A 135 111.350 4.163 -14.670 1.00 0.00 H new ATOM 0 HD21 LEU A 135 113.745 5.842 -13.760 1.00 0.00 H new ATOM 0 HD22 LEU A 135 112.620 6.266 -15.073 1.00 0.00 H new ATOM 0 HD23 LEU A 135 112.902 7.410 -13.738 1.00 0.00 H new ATOM 2045 N ASN A 136 108.022 8.451 -12.853 1.00 0.00 N ATOM 2046 CA ASN A 136 106.821 9.178 -13.249 1.00 0.00 C ATOM 2047 C ASN A 136 107.052 10.681 -13.140 1.00 0.00 C ATOM 2048 O ASN A 136 106.660 11.446 -14.021 1.00 0.00 O ATOM 2049 CB ASN A 136 105.646 8.771 -12.356 1.00 0.00 C ATOM 2050 CG ASN A 136 104.340 9.297 -12.940 1.00 0.00 C ATOM 2051 OD1 ASN A 136 103.957 8.918 -14.047 1.00 0.00 O ATOM 2052 ND2 ASN A 136 103.629 10.153 -12.259 1.00 0.00 N ATOM 0 H ASN A 136 107.894 7.804 -12.075 1.00 0.00 H new ATOM 0 HA ASN A 136 106.589 8.930 -14.285 1.00 0.00 H new ATOM 0 HB2 ASN A 136 105.604 7.685 -12.269 1.00 0.00 H new ATOM 0 HB3 ASN A 136 105.789 9.166 -11.350 1.00 0.00 H new ATOM 0 HD21 ASN A 136 102.754 10.509 -12.644 1.00 0.00 H new ATOM 0 HD22 ASN A 136 103.948 10.466 -11.342 1.00 0.00 H new ATOM 2059 N LEU A 137 107.693 11.093 -12.051 1.00 0.00 N ATOM 2060 CA LEU A 137 108.019 12.505 -11.857 1.00 0.00 C ATOM 2061 C LEU A 137 108.957 13.003 -12.953 1.00 0.00 C ATOM 2062 O LEU A 137 108.815 14.125 -13.442 1.00 0.00 O ATOM 2063 CB LEU A 137 108.680 12.706 -10.490 1.00 0.00 C ATOM 2064 CG LEU A 137 107.762 12.189 -9.378 1.00 0.00 C ATOM 2065 CD1 LEU A 137 108.475 12.330 -8.031 1.00 0.00 C ATOM 2066 CD2 LEU A 137 106.463 13.003 -9.349 1.00 0.00 C ATOM 0 H LEU A 137 107.995 10.478 -11.295 1.00 0.00 H new ATOM 0 HA LEU A 137 107.092 13.077 -11.904 1.00 0.00 H new ATOM 0 HB2 LEU A 137 109.634 12.180 -10.458 1.00 0.00 H new ATOM 0 HB3 LEU A 137 108.894 13.763 -10.333 1.00 0.00 H new ATOM 0 HG LEU A 137 107.525 11.142 -9.567 1.00 0.00 H new ATOM 0 HD11 LEU A 137 107.826 11.963 -7.236 1.00 0.00 H new ATOM 0 HD12 LEU A 137 109.397 11.748 -8.044 1.00 0.00 H new ATOM 0 HD13 LEU A 137 108.711 13.379 -7.852 1.00 0.00 H new ATOM 0 HD21 LEU A 137 105.817 12.628 -8.555 1.00 0.00 H new ATOM 0 HD22 LEU A 137 106.695 14.052 -9.163 1.00 0.00 H new ATOM 0 HD23 LEU A 137 105.953 12.908 -10.308 1.00 0.00 H new ATOM 2078 N CYS A 138 109.912 12.163 -13.336 1.00 0.00 N ATOM 2079 CA CYS A 138 110.843 12.505 -14.411 1.00 0.00 C ATOM 2080 C CYS A 138 110.113 12.767 -15.735 1.00 0.00 C ATOM 2081 O CYS A 138 110.626 13.487 -16.591 1.00 0.00 O ATOM 2082 CB CYS A 138 111.851 11.368 -14.605 1.00 0.00 C ATOM 2083 SG CYS A 138 113.247 11.551 -13.462 1.00 0.00 S ATOM 0 H CYS A 138 110.064 11.243 -12.922 1.00 0.00 H new ATOM 0 HA CYS A 138 111.359 13.420 -14.122 1.00 0.00 H new ATOM 0 HB2 CYS A 138 111.361 10.408 -14.439 1.00 0.00 H new ATOM 0 HB3 CYS A 138 112.213 11.367 -15.633 1.00 0.00 H new ATOM 2088 N GLY A 139 108.925 12.188 -15.908 1.00 0.00 N ATOM 2089 CA GLY A 139 108.169 12.366 -17.146 1.00 0.00 C ATOM 2090 C GLY A 139 108.426 11.247 -18.160 1.00 0.00 C ATOM 2091 O GLY A 139 108.227 11.441 -19.359 1.00 0.00 O ATOM 0 H GLY A 139 108.469 11.597 -15.213 1.00 0.00 H new ATOM 0 HA2 GLY A 139 107.104 12.404 -16.915 1.00 0.00 H new ATOM 0 HA3 GLY A 139 108.433 13.324 -17.594 1.00 0.00 H new