USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 468 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 101 HIS : no HD1:sc= -0.424 X(o=-0.42,f=-0.91) USER MOD Set 1.2: A 103 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 97 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 61 HIS : no HD1:sc= -5.85! C(o=-7.1!,f=-19!) USER MOD Set 3.2: A 116 LYS NZ :NH3+ 141:sc= -1.21! (180deg=-3.7!) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 ASN :FLIP amide:sc= -1.29 F(o=-3.2,f=-1.3) USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN : amide:sc= -0.052 X(o=-0.052,f=0) USER MOD Single : A 77 SER OG : rot 180:sc= 0.00316 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 87 GLN : amide:sc= -0.0401 K(o=-0.04,f=-1) USER MOD Single : A 89 THR OG1 : rot -108:sc= 0.616 USER MOD Single : A 90 CYS SG : rot 180:sc= 0 USER MOD Single : A 94 TYR OH : rot 180:sc= -0.0225 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 105 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 110 LYS NZ :NH3+ -157:sc= 0.942 (180deg=0.608) USER MOD Single : A 111 SER OG : rot 180:sc= -0.306 USER MOD Single : A 114 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 781 N ARG A 60 2.473 -9.858 -11.649 1.00 0.00 N ATOM 782 CA ARG A 60 3.417 -8.822 -11.248 1.00 0.00 C ATOM 783 C ARG A 60 3.861 -9.020 -9.802 1.00 0.00 C ATOM 784 O ARG A 60 3.191 -9.701 -9.024 1.00 0.00 O ATOM 785 CB ARG A 60 2.788 -7.437 -11.415 1.00 0.00 C ATOM 786 CG ARG A 60 3.059 -6.805 -12.770 1.00 0.00 C ATOM 787 CD ARG A 60 2.142 -5.619 -13.025 1.00 0.00 C ATOM 788 NE ARG A 60 0.882 -6.024 -13.642 1.00 0.00 N ATOM 789 CZ ARG A 60 0.027 -5.171 -14.195 1.00 0.00 C ATOM 790 NH1 ARG A 60 0.295 -3.873 -14.208 1.00 0.00 N ATOM 791 NH2 ARG A 60 -1.100 -5.617 -14.737 1.00 0.00 N ATOM 0 HA ARG A 60 4.294 -8.896 -11.892 1.00 0.00 H new ATOM 0 HB2 ARG A 60 1.711 -7.517 -11.270 1.00 0.00 H new ATOM 0 HB3 ARG A 60 3.167 -6.778 -10.634 1.00 0.00 H new ATOM 0 HG2 ARG A 60 4.098 -6.480 -12.820 1.00 0.00 H new ATOM 0 HG3 ARG A 60 2.920 -7.549 -13.554 1.00 0.00 H new ATOM 0 HD2 ARG A 60 1.937 -5.110 -12.083 1.00 0.00 H new ATOM 0 HD3 ARG A 60 2.648 -4.902 -13.671 1.00 0.00 H new ATOM 0 HE ARG A 60 0.645 -7.016 -13.649 1.00 0.00 H new ATOM 0 HH11 ARG A 60 1.160 -3.527 -13.793 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -0.364 -3.221 -14.633 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -1.310 -6.615 -14.729 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.756 -4.961 -15.161 1.00 0.00 H new ATOM 805 N HIS A 61 4.993 -8.421 -9.448 1.00 0.00 N ATOM 806 CA HIS A 61 5.526 -8.531 -8.095 1.00 0.00 C ATOM 807 C HIS A 61 5.664 -7.155 -7.451 1.00 0.00 C ATOM 808 O HIS A 61 6.413 -6.306 -7.932 1.00 0.00 O ATOM 809 CB HIS A 61 6.883 -9.236 -8.114 1.00 0.00 C ATOM 810 CG HIS A 61 7.143 -10.069 -6.897 1.00 0.00 C ATOM 811 ND1 HIS A 61 8.376 -10.144 -6.285 1.00 0.00 N ATOM 812 CD2 HIS A 61 6.318 -10.866 -6.177 1.00 0.00 C ATOM 813 CE1 HIS A 61 8.300 -10.951 -5.242 1.00 0.00 C ATOM 814 NE2 HIS A 61 7.061 -11.402 -5.155 1.00 0.00 N ATOM 0 H HIS A 61 5.559 -7.854 -10.079 1.00 0.00 H new ATOM 0 HA HIS A 61 4.826 -9.121 -7.503 1.00 0.00 H new ATOM 0 HB2 HIS A 61 6.941 -9.871 -8.998 1.00 0.00 H new ATOM 0 HB3 HIS A 61 7.670 -8.488 -8.207 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.271 -11.046 -6.371 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.112 -11.200 -4.574 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.713 -12.045 -4.443 1.00 0.00 H new ATOM 823 N GLY A 62 4.935 -6.941 -6.360 1.00 0.00 N ATOM 824 CA GLY A 62 4.989 -5.666 -5.669 1.00 0.00 C ATOM 825 C GLY A 62 5.403 -5.810 -4.218 1.00 0.00 C ATOM 826 O GLY A 62 5.487 -6.922 -3.696 1.00 0.00 O ATOM 0 H GLY A 62 4.308 -7.628 -5.942 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.692 -5.008 -6.181 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.011 -5.188 -5.719 1.00 0.00 H new ATOM 830 N VAL A 63 5.665 -4.683 -3.564 1.00 0.00 N ATOM 831 CA VAL A 63 6.073 -4.688 -2.165 1.00 0.00 C ATOM 832 C VAL A 63 5.487 -3.496 -1.417 1.00 0.00 C ATOM 833 O VAL A 63 5.564 -2.359 -1.882 1.00 0.00 O ATOM 834 CB VAL A 63 7.607 -4.662 -2.028 1.00 0.00 C ATOM 835 CG1 VAL A 63 8.012 -4.139 -0.658 1.00 0.00 C ATOM 836 CG2 VAL A 63 8.187 -6.047 -2.272 1.00 0.00 C ATOM 0 H VAL A 63 5.602 -3.754 -3.981 1.00 0.00 H new ATOM 0 HA VAL A 63 5.692 -5.611 -1.728 1.00 0.00 H new ATOM 0 HB VAL A 63 8.010 -3.986 -2.782 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.099 -4.128 -0.580 1.00 0.00 H new ATOM 0 HG12 VAL A 63 7.628 -3.127 -0.527 1.00 0.00 H new ATOM 0 HG13 VAL A 63 7.599 -4.787 0.115 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.272 -6.010 -2.171 1.00 0.00 H new ATOM 0 HG22 VAL A 63 7.778 -6.746 -1.543 1.00 0.00 H new ATOM 0 HG23 VAL A 63 7.927 -6.378 -3.277 1.00 0.00 H new ATOM 846 N ALA A 64 4.901 -3.764 -0.255 1.00 0.00 N ATOM 847 CA ALA A 64 4.303 -2.713 0.560 1.00 0.00 C ATOM 848 C ALA A 64 5.365 -1.752 1.082 1.00 0.00 C ATOM 849 O ALA A 64 6.326 -2.167 1.731 1.00 0.00 O ATOM 850 CB ALA A 64 3.524 -3.321 1.717 1.00 0.00 C ATOM 0 H ALA A 64 4.827 -4.700 0.144 1.00 0.00 H new ATOM 0 HA ALA A 64 3.616 -2.147 -0.069 1.00 0.00 H new ATOM 0 HB1 ALA A 64 3.083 -2.525 2.317 1.00 0.00 H new ATOM 0 HB2 ALA A 64 2.733 -3.962 1.326 1.00 0.00 H new ATOM 0 HB3 ALA A 64 4.197 -3.913 2.338 1.00 0.00 H new ATOM 856 N ILE A 65 5.187 -0.467 0.794 1.00 0.00 N ATOM 857 CA ILE A 65 6.130 0.552 1.235 1.00 0.00 C ATOM 858 C ILE A 65 5.552 1.379 2.378 1.00 0.00 C ATOM 859 O ILE A 65 6.282 2.067 3.092 1.00 0.00 O ATOM 860 CB ILE A 65 6.520 1.495 0.081 1.00 0.00 C ATOM 861 CG1 ILE A 65 5.267 2.060 -0.591 1.00 0.00 C ATOM 862 CG2 ILE A 65 7.387 0.762 -0.932 1.00 0.00 C ATOM 863 CD1 ILE A 65 5.567 3.009 -1.729 1.00 0.00 C ATOM 0 H ILE A 65 4.398 -0.107 0.257 1.00 0.00 H new ATOM 0 HA ILE A 65 7.020 0.028 1.583 1.00 0.00 H new ATOM 0 HB ILE A 65 7.096 2.326 0.489 1.00 0.00 H new ATOM 0 HG12 ILE A 65 4.663 1.234 -0.967 1.00 0.00 H new ATOM 0 HG13 ILE A 65 4.667 2.580 0.156 1.00 0.00 H new ATOM 0 HG21 ILE A 65 7.654 1.441 -1.741 1.00 0.00 H new ATOM 0 HG22 ILE A 65 8.294 0.404 -0.444 1.00 0.00 H new ATOM 0 HG23 ILE A 65 6.835 -0.086 -1.338 1.00 0.00 H new ATOM 0 HD11 ILE A 65 4.632 3.370 -2.158 1.00 0.00 H new ATOM 0 HD12 ILE A 65 6.145 3.854 -1.355 1.00 0.00 H new ATOM 0 HD13 ILE A 65 6.141 2.488 -2.496 1.00 0.00 H new ATOM 875 N TYR A 66 4.237 1.304 2.548 1.00 0.00 N ATOM 876 CA TYR A 66 3.559 2.046 3.605 1.00 0.00 C ATOM 877 C TYR A 66 2.536 1.167 4.318 1.00 0.00 C ATOM 878 O TYR A 66 1.763 0.454 3.680 1.00 0.00 O ATOM 879 CB TYR A 66 2.871 3.284 3.028 1.00 0.00 C ATOM 880 CG TYR A 66 3.835 4.318 2.492 1.00 0.00 C ATOM 881 CD1 TYR A 66 4.871 4.804 3.279 1.00 0.00 C ATOM 882 CD2 TYR A 66 3.709 4.809 1.198 1.00 0.00 C ATOM 883 CE1 TYR A 66 5.754 5.750 2.794 1.00 0.00 C ATOM 884 CE2 TYR A 66 4.587 5.754 0.704 1.00 0.00 C ATOM 885 CZ TYR A 66 5.608 6.221 1.506 1.00 0.00 C ATOM 886 OH TYR A 66 6.485 7.162 1.018 1.00 0.00 O ATOM 0 H TYR A 66 3.619 0.737 1.968 1.00 0.00 H new ATOM 0 HA TYR A 66 4.309 2.361 4.331 1.00 0.00 H new ATOM 0 HB2 TYR A 66 2.199 2.976 2.227 1.00 0.00 H new ATOM 0 HB3 TYR A 66 2.255 3.741 3.802 1.00 0.00 H new ATOM 0 HD1 TYR A 66 4.989 4.436 4.288 1.00 0.00 H new ATOM 0 HD2 TYR A 66 2.911 4.445 0.568 1.00 0.00 H new ATOM 0 HE1 TYR A 66 6.554 6.118 3.420 1.00 0.00 H new ATOM 0 HE2 TYR A 66 4.475 6.125 -0.304 1.00 0.00 H new ATOM 0 HH TYR A 66 6.244 7.386 0.095 1.00 0.00 H new ATOM 896 N ASN A 67 2.539 1.225 5.646 1.00 0.00 N ATOM 897 CA ASN A 67 1.612 0.434 6.447 1.00 0.00 C ATOM 898 C ASN A 67 0.166 0.794 6.119 1.00 0.00 C ATOM 899 O ASN A 67 -0.327 1.852 6.512 1.00 0.00 O ATOM 900 CB ASN A 67 1.878 0.654 7.938 1.00 0.00 C ATOM 901 CG ASN A 67 3.148 -0.029 8.405 1.00 0.00 C ATOM 902 OD1 ASN A 67 3.292 -1.306 8.068 1.00 0.00 O flip ATOM 903 ND2 ASN A 67 3.991 0.584 9.060 1.00 0.00 N flip ATOM 0 H ASN A 67 3.173 1.811 6.190 1.00 0.00 H new ATOM 0 HA ASN A 67 1.770 -0.618 6.208 1.00 0.00 H new ATOM 0 HB2 ASN A 67 1.949 1.723 8.138 1.00 0.00 H new ATOM 0 HB3 ASN A 67 1.033 0.277 8.515 1.00 0.00 H new ATOM 0 HD21 ASN A 67 3.839 1.565 9.296 1.00 0.00 H new ATOM 0 HD22 ASN A 67 4.841 0.111 9.366 1.00 0.00 H new ATOM 910 N PHE A 68 -0.510 -0.093 5.396 1.00 0.00 N ATOM 911 CA PHE A 68 -1.899 0.131 5.014 1.00 0.00 C ATOM 912 C PHE A 68 -2.850 -0.510 6.021 1.00 0.00 C ATOM 913 O PHE A 68 -2.596 -1.607 6.518 1.00 0.00 O ATOM 914 CB PHE A 68 -2.163 -0.432 3.616 1.00 0.00 C ATOM 915 CG PHE A 68 -3.578 -0.242 3.151 1.00 0.00 C ATOM 916 CD1 PHE A 68 -4.071 1.026 2.888 1.00 0.00 C ATOM 917 CD2 PHE A 68 -4.416 -1.332 2.976 1.00 0.00 C ATOM 918 CE1 PHE A 68 -5.373 1.203 2.461 1.00 0.00 C ATOM 919 CE2 PHE A 68 -5.719 -1.160 2.548 1.00 0.00 C ATOM 920 CZ PHE A 68 -6.198 0.109 2.289 1.00 0.00 C ATOM 0 H PHE A 68 -0.118 -0.974 5.063 1.00 0.00 H new ATOM 0 HA PHE A 68 -2.078 1.206 5.005 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -1.488 0.047 2.907 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -1.927 -1.496 3.611 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -3.430 1.886 3.018 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -4.047 -2.327 3.176 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -5.746 2.197 2.262 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -6.362 -2.018 2.416 1.00 0.00 H new ATOM 0 HZ PHE A 68 -7.215 0.246 1.953 1.00 0.00 H new ATOM 930 N GLN A 69 -3.945 0.183 6.316 1.00 0.00 N ATOM 931 CA GLN A 69 -4.933 -0.317 7.265 1.00 0.00 C ATOM 932 C GLN A 69 -6.349 -0.018 6.784 1.00 0.00 C ATOM 933 O GLN A 69 -6.805 1.123 6.838 1.00 0.00 O ATOM 934 CB GLN A 69 -4.707 0.304 8.644 1.00 0.00 C ATOM 935 CG GLN A 69 -4.906 1.811 8.672 1.00 0.00 C ATOM 936 CD GLN A 69 -4.238 2.465 9.866 1.00 0.00 C ATOM 937 OE1 GLN A 69 -4.874 2.711 10.891 1.00 0.00 O ATOM 938 NE2 GLN A 69 -2.947 2.751 9.739 1.00 0.00 N ATOM 0 H GLN A 69 -4.170 1.092 5.912 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.815 -1.398 7.339 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -5.389 -0.158 9.358 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -3.695 0.073 8.976 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -4.507 2.244 7.755 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -5.973 2.033 8.691 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -2.459 2.530 8.871 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.444 3.192 10.509 1.00 0.00 H new ATOM 947 N GLY A 70 -7.040 -1.052 6.313 1.00 0.00 N ATOM 948 CA GLY A 70 -8.397 -0.878 5.830 1.00 0.00 C ATOM 949 C GLY A 70 -9.435 -1.236 6.874 1.00 0.00 C ATOM 950 O GLY A 70 -9.205 -1.066 8.072 1.00 0.00 O ATOM 0 H GLY A 70 -6.684 -2.006 6.257 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -8.539 0.158 5.521 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -8.547 -1.498 4.946 1.00 0.00 H new ATOM 954 N SER A 71 -10.582 -1.732 6.421 1.00 0.00 N ATOM 955 CA SER A 71 -11.662 -2.109 7.325 1.00 0.00 C ATOM 956 C SER A 71 -12.102 -3.549 7.075 1.00 0.00 C ATOM 957 O SER A 71 -12.266 -4.331 8.010 1.00 0.00 O ATOM 958 CB SER A 71 -12.853 -1.164 7.155 1.00 0.00 C ATOM 959 OG SER A 71 -13.931 -1.546 7.992 1.00 0.00 O ATOM 0 H SER A 71 -10.787 -1.882 5.433 1.00 0.00 H new ATOM 0 HA SER A 71 -11.290 -2.032 8.347 1.00 0.00 H new ATOM 0 HB2 SER A 71 -12.549 -0.144 7.391 1.00 0.00 H new ATOM 0 HB3 SER A 71 -13.178 -1.167 6.115 1.00 0.00 H new ATOM 0 HG SER A 71 -14.679 -0.926 7.866 1.00 0.00 H new ATOM 965 N GLY A 72 -12.291 -3.891 5.804 1.00 0.00 N ATOM 966 CA GLY A 72 -12.709 -5.235 5.452 1.00 0.00 C ATOM 967 C GLY A 72 -12.899 -5.411 3.959 1.00 0.00 C ATOM 968 O GLY A 72 -13.107 -4.439 3.234 1.00 0.00 O ATOM 0 H GLY A 72 -12.162 -3.261 5.012 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -11.965 -5.948 5.807 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -13.643 -5.467 5.964 1.00 0.00 H new ATOM 972 N ALA A 73 -12.825 -6.655 3.497 1.00 0.00 N ATOM 973 CA ALA A 73 -12.991 -6.955 2.080 1.00 0.00 C ATOM 974 C ALA A 73 -14.064 -6.071 1.454 1.00 0.00 C ATOM 975 O ALA A 73 -14.982 -5.598 2.124 1.00 0.00 O ATOM 976 CB ALA A 73 -13.337 -8.425 1.889 1.00 0.00 C ATOM 0 H ALA A 73 -12.651 -7.471 4.083 1.00 0.00 H new ATOM 0 HA ALA A 73 -12.047 -6.747 1.576 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -13.458 -8.635 0.826 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -12.535 -9.043 2.292 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -14.266 -8.651 2.412 1.00 0.00 H new ATOM 982 N PRO A 74 -13.947 -5.841 0.137 1.00 0.00 N ATOM 983 CA PRO A 74 -12.858 -6.398 -0.670 1.00 0.00 C ATOM 984 C PRO A 74 -11.510 -5.766 -0.341 1.00 0.00 C ATOM 985 O PRO A 74 -10.481 -6.158 -0.889 1.00 0.00 O ATOM 986 CB PRO A 74 -13.271 -6.059 -2.105 1.00 0.00 C ATOM 987 CG PRO A 74 -14.148 -4.862 -1.974 1.00 0.00 C ATOM 988 CD PRO A 74 -14.869 -5.018 -0.663 1.00 0.00 C ATOM 0 HA PRO A 74 -12.723 -7.465 -0.491 1.00 0.00 H new ATOM 0 HB2 PRO A 74 -12.402 -5.847 -2.727 1.00 0.00 H new ATOM 0 HB3 PRO A 74 -13.802 -6.889 -2.571 1.00 0.00 H new ATOM 0 HG2 PRO A 74 -13.560 -3.944 -1.989 1.00 0.00 H new ATOM 0 HG3 PRO A 74 -14.854 -4.803 -2.803 1.00 0.00 H new ATOM 0 HD2 PRO A 74 -15.059 -4.054 -0.192 1.00 0.00 H new ATOM 0 HD3 PRO A 74 -15.835 -5.506 -0.791 1.00 0.00 H new ATOM 996 N GLN A 75 -11.525 -4.787 0.558 1.00 0.00 N ATOM 997 CA GLN A 75 -10.302 -4.101 0.959 1.00 0.00 C ATOM 998 C GLN A 75 -9.425 -5.008 1.816 1.00 0.00 C ATOM 999 O GLN A 75 -9.890 -5.592 2.796 1.00 0.00 O ATOM 1000 CB GLN A 75 -10.639 -2.822 1.728 1.00 0.00 C ATOM 1001 CG GLN A 75 -11.557 -1.879 0.968 1.00 0.00 C ATOM 1002 CD GLN A 75 -12.416 -1.033 1.887 1.00 0.00 C ATOM 1003 OE1 GLN A 75 -13.613 -0.862 1.655 1.00 0.00 O ATOM 1004 NE2 GLN A 75 -11.808 -0.498 2.940 1.00 0.00 N ATOM 0 H GLN A 75 -12.369 -4.451 1.022 1.00 0.00 H new ATOM 0 HA GLN A 75 -9.749 -3.839 0.057 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -11.110 -3.090 2.674 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -9.714 -2.299 1.970 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -10.957 -1.226 0.335 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -12.201 -2.459 0.307 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -10.814 -0.666 3.094 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -12.335 0.080 3.594 1.00 0.00 H new ATOM 1013 N LEU A 76 -8.156 -5.122 1.441 1.00 0.00 N ATOM 1014 CA LEU A 76 -7.214 -5.959 2.176 1.00 0.00 C ATOM 1015 C LEU A 76 -6.089 -5.118 2.771 1.00 0.00 C ATOM 1016 O LEU A 76 -5.579 -4.201 2.128 1.00 0.00 O ATOM 1017 CB LEU A 76 -6.631 -7.033 1.256 1.00 0.00 C ATOM 1018 CG LEU A 76 -5.356 -7.719 1.748 1.00 0.00 C ATOM 1019 CD1 LEU A 76 -5.695 -8.870 2.682 1.00 0.00 C ATOM 1020 CD2 LEU A 76 -4.527 -8.211 0.571 1.00 0.00 C ATOM 0 H LEU A 76 -7.756 -4.646 0.633 1.00 0.00 H new ATOM 0 HA LEU A 76 -7.753 -6.441 2.991 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -7.392 -7.797 1.095 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -6.425 -6.579 0.287 1.00 0.00 H new ATOM 0 HG LEU A 76 -4.765 -6.990 2.303 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -4.775 -9.346 3.022 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -6.246 -8.490 3.542 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -6.307 -9.600 2.152 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -3.624 -8.696 0.940 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -5.110 -8.924 -0.012 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -4.253 -7.365 -0.060 1.00 0.00 H new ATOM 1032 N SER A 77 -5.705 -5.440 4.002 1.00 0.00 N ATOM 1033 CA SER A 77 -4.641 -4.713 4.685 1.00 0.00 C ATOM 1034 C SER A 77 -3.270 -5.155 4.180 1.00 0.00 C ATOM 1035 O SER A 77 -3.136 -6.207 3.553 1.00 0.00 O ATOM 1036 CB SER A 77 -4.734 -4.932 6.197 1.00 0.00 C ATOM 1037 OG SER A 77 -4.789 -6.313 6.510 1.00 0.00 O ATOM 0 H SER A 77 -6.114 -6.199 4.547 1.00 0.00 H new ATOM 0 HA SER A 77 -4.764 -3.652 4.470 1.00 0.00 H new ATOM 0 HB2 SER A 77 -3.872 -4.479 6.687 1.00 0.00 H new ATOM 0 HB3 SER A 77 -5.621 -4.432 6.586 1.00 0.00 H new ATOM 0 HG SER A 77 -4.846 -6.426 7.482 1.00 0.00 H new ATOM 1043 N LEU A 78 -2.255 -4.344 4.457 1.00 0.00 N ATOM 1044 CA LEU A 78 -0.894 -4.649 4.031 1.00 0.00 C ATOM 1045 C LEU A 78 0.121 -4.149 5.054 1.00 0.00 C ATOM 1046 O LEU A 78 -0.163 -3.235 5.828 1.00 0.00 O ATOM 1047 CB LEU A 78 -0.612 -4.019 2.666 1.00 0.00 C ATOM 1048 CG LEU A 78 -1.028 -4.845 1.448 1.00 0.00 C ATOM 1049 CD1 LEU A 78 -0.890 -4.024 0.175 1.00 0.00 C ATOM 1050 CD2 LEU A 78 -0.198 -6.117 1.357 1.00 0.00 C ATOM 0 H LEU A 78 -2.349 -3.470 4.975 1.00 0.00 H new ATOM 0 HA LEU A 78 -0.799 -5.732 3.951 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -1.122 -3.057 2.619 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.457 -3.816 2.595 1.00 0.00 H new ATOM 0 HG LEU A 78 -2.075 -5.126 1.564 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -1.190 -4.628 -0.682 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -1.528 -3.143 0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 78 0.147 -3.713 0.054 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -0.508 -6.692 0.484 1.00 0.00 H new ATOM 0 HD22 LEU A 78 0.857 -5.857 1.265 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.347 -6.714 2.257 1.00 0.00 H new ATOM 1062 N GLN A 79 1.305 -4.753 5.049 1.00 0.00 N ATOM 1063 CA GLN A 79 2.363 -4.367 5.975 1.00 0.00 C ATOM 1064 C GLN A 79 3.666 -4.093 5.231 1.00 0.00 C ATOM 1065 O GLN A 79 4.046 -4.842 4.330 1.00 0.00 O ATOM 1066 CB GLN A 79 2.580 -5.463 7.020 1.00 0.00 C ATOM 1067 CG GLN A 79 1.678 -5.330 8.237 1.00 0.00 C ATOM 1068 CD GLN A 79 1.528 -6.633 8.998 1.00 0.00 C ATOM 1069 OE1 GLN A 79 2.434 -7.052 9.718 1.00 0.00 O ATOM 1070 NE2 GLN A 79 0.380 -7.281 8.841 1.00 0.00 N ATOM 0 H GLN A 79 1.556 -5.511 4.414 1.00 0.00 H new ATOM 0 HA GLN A 79 2.054 -3.451 6.478 1.00 0.00 H new ATOM 0 HB2 GLN A 79 2.410 -6.435 6.556 1.00 0.00 H new ATOM 0 HB3 GLN A 79 3.620 -5.443 7.345 1.00 0.00 H new ATOM 0 HG2 GLN A 79 2.084 -4.569 8.904 1.00 0.00 H new ATOM 0 HG3 GLN A 79 0.694 -4.984 7.919 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -0.344 -6.896 8.234 1.00 0.00 H new ATOM 0 HE22 GLN A 79 0.222 -8.163 9.328 1.00 0.00 H new ATOM 1079 N ILE A 80 4.345 -3.017 5.612 1.00 0.00 N ATOM 1080 CA ILE A 80 5.605 -2.646 4.981 1.00 0.00 C ATOM 1081 C ILE A 80 6.573 -3.823 4.952 1.00 0.00 C ATOM 1082 O ILE A 80 6.775 -4.499 5.960 1.00 0.00 O ATOM 1083 CB ILE A 80 6.272 -1.464 5.709 1.00 0.00 C ATOM 1084 CG1 ILE A 80 5.334 -0.256 5.733 1.00 0.00 C ATOM 1085 CG2 ILE A 80 7.590 -1.105 5.038 1.00 0.00 C ATOM 1086 CD1 ILE A 80 5.850 0.893 6.571 1.00 0.00 C ATOM 0 H ILE A 80 4.044 -2.386 6.355 1.00 0.00 H new ATOM 0 HA ILE A 80 5.371 -2.347 3.959 1.00 0.00 H new ATOM 0 HB ILE A 80 6.479 -1.760 6.738 1.00 0.00 H new ATOM 0 HG12 ILE A 80 5.176 0.092 4.712 1.00 0.00 H new ATOM 0 HG13 ILE A 80 4.363 -0.568 6.117 1.00 0.00 H new ATOM 0 HG21 ILE A 80 8.050 -0.268 5.564 1.00 0.00 H new ATOM 0 HG22 ILE A 80 8.260 -1.964 5.068 1.00 0.00 H new ATOM 0 HG23 ILE A 80 7.406 -0.825 4.001 1.00 0.00 H new ATOM 0 HD11 ILE A 80 5.134 1.715 6.542 1.00 0.00 H new ATOM 0 HD12 ILE A 80 5.981 0.562 7.601 1.00 0.00 H new ATOM 0 HD13 ILE A 80 6.807 1.232 6.174 1.00 0.00 H new ATOM 1098 N GLY A 81 7.172 -4.062 3.790 1.00 0.00 N ATOM 1099 CA GLY A 81 8.114 -5.157 3.651 1.00 0.00 C ATOM 1100 C GLY A 81 7.435 -6.465 3.296 1.00 0.00 C ATOM 1101 O GLY A 81 8.052 -7.528 3.353 1.00 0.00 O ATOM 0 H GLY A 81 7.022 -3.516 2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 81 8.843 -4.909 2.880 1.00 0.00 H new ATOM 0 HA3 GLY A 81 8.665 -5.279 4.584 1.00 0.00 H new ATOM 1105 N ASP A 82 6.160 -6.387 2.930 1.00 0.00 N ATOM 1106 CA ASP A 82 5.396 -7.574 2.564 1.00 0.00 C ATOM 1107 C ASP A 82 5.103 -7.592 1.067 1.00 0.00 C ATOM 1108 O ASP A 82 4.684 -6.586 0.494 1.00 0.00 O ATOM 1109 CB ASP A 82 4.087 -7.626 3.354 1.00 0.00 C ATOM 1110 CG ASP A 82 4.314 -7.632 4.852 1.00 0.00 C ATOM 1111 OD1 ASP A 82 5.311 -7.030 5.303 1.00 0.00 O ATOM 1112 OD2 ASP A 82 3.495 -8.238 5.575 1.00 0.00 O ATOM 0 H ASP A 82 5.634 -5.515 2.879 1.00 0.00 H new ATOM 0 HA ASP A 82 5.994 -8.452 2.808 1.00 0.00 H new ATOM 0 HB2 ASP A 82 3.470 -6.768 3.087 1.00 0.00 H new ATOM 0 HB3 ASP A 82 3.530 -8.519 3.070 1.00 0.00 H new ATOM 1117 N VAL A 83 5.328 -8.741 0.439 1.00 0.00 N ATOM 1118 CA VAL A 83 5.088 -8.891 -0.991 1.00 0.00 C ATOM 1119 C VAL A 83 3.742 -9.556 -1.256 1.00 0.00 C ATOM 1120 O VAL A 83 3.299 -10.412 -0.491 1.00 0.00 O ATOM 1121 CB VAL A 83 6.199 -9.720 -1.663 1.00 0.00 C ATOM 1122 CG1 VAL A 83 5.950 -9.834 -3.159 1.00 0.00 C ATOM 1123 CG2 VAL A 83 7.563 -9.105 -1.387 1.00 0.00 C ATOM 0 H VAL A 83 5.676 -9.582 0.898 1.00 0.00 H new ATOM 0 HA VAL A 83 5.085 -7.888 -1.418 1.00 0.00 H new ATOM 0 HB VAL A 83 6.186 -10.724 -1.239 1.00 0.00 H new ATOM 0 HG11 VAL A 83 6.745 -10.423 -3.616 1.00 0.00 H new ATOM 0 HG12 VAL A 83 4.991 -10.323 -3.332 1.00 0.00 H new ATOM 0 HG13 VAL A 83 5.935 -8.838 -3.602 1.00 0.00 H new ATOM 0 HG21 VAL A 83 8.336 -9.703 -1.869 1.00 0.00 H new ATOM 0 HG22 VAL A 83 7.591 -8.090 -1.782 1.00 0.00 H new ATOM 0 HG23 VAL A 83 7.740 -9.081 -0.312 1.00 0.00 H new ATOM 1133 N VAL A 84 3.095 -9.156 -2.346 1.00 0.00 N ATOM 1134 CA VAL A 84 1.800 -9.714 -2.715 1.00 0.00 C ATOM 1135 C VAL A 84 1.752 -10.060 -4.198 1.00 0.00 C ATOM 1136 O VAL A 84 2.315 -9.349 -5.031 1.00 0.00 O ATOM 1137 CB VAL A 84 0.655 -8.736 -2.390 1.00 0.00 C ATOM 1138 CG1 VAL A 84 0.557 -8.507 -0.890 1.00 0.00 C ATOM 1139 CG2 VAL A 84 0.854 -7.420 -3.127 1.00 0.00 C ATOM 0 H VAL A 84 3.447 -8.447 -2.989 1.00 0.00 H new ATOM 0 HA VAL A 84 1.669 -10.624 -2.129 1.00 0.00 H new ATOM 0 HB VAL A 84 -0.283 -9.177 -2.727 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -0.257 -7.814 -0.680 1.00 0.00 H new ATOM 0 HG12 VAL A 84 0.364 -9.456 -0.389 1.00 0.00 H new ATOM 0 HG13 VAL A 84 1.494 -8.088 -0.524 1.00 0.00 H new ATOM 0 HG21 VAL A 84 0.036 -6.741 -2.886 1.00 0.00 H new ATOM 0 HG22 VAL A 84 1.800 -6.972 -2.822 1.00 0.00 H new ATOM 0 HG23 VAL A 84 0.869 -7.603 -4.201 1.00 0.00 H new ATOM 1149 N ARG A 85 1.076 -11.158 -4.523 1.00 0.00 N ATOM 1150 CA ARG A 85 0.955 -11.599 -5.907 1.00 0.00 C ATOM 1151 C ARG A 85 -0.175 -10.859 -6.617 1.00 0.00 C ATOM 1152 O ARG A 85 -1.351 -11.164 -6.419 1.00 0.00 O ATOM 1153 CB ARG A 85 0.705 -13.108 -5.963 1.00 0.00 C ATOM 1154 CG ARG A 85 1.032 -13.729 -7.311 1.00 0.00 C ATOM 1155 CD ARG A 85 2.531 -13.914 -7.490 1.00 0.00 C ATOM 1156 NE ARG A 85 2.867 -14.399 -8.826 1.00 0.00 N ATOM 1157 CZ ARG A 85 4.088 -14.337 -9.345 1.00 0.00 C ATOM 1158 NH1 ARG A 85 5.084 -13.814 -8.643 1.00 0.00 N ATOM 1159 NH2 ARG A 85 4.315 -14.800 -10.568 1.00 0.00 N ATOM 0 H ARG A 85 0.604 -11.758 -3.846 1.00 0.00 H new ATOM 0 HA ARG A 85 1.891 -11.373 -6.418 1.00 0.00 H new ATOM 0 HB2 ARG A 85 1.303 -13.596 -5.193 1.00 0.00 H new ATOM 0 HB3 ARG A 85 -0.341 -13.304 -5.726 1.00 0.00 H new ATOM 0 HG2 ARG A 85 0.532 -14.694 -7.399 1.00 0.00 H new ATOM 0 HG3 ARG A 85 0.645 -13.095 -8.109 1.00 0.00 H new ATOM 0 HD2 ARG A 85 3.037 -12.965 -7.311 1.00 0.00 H new ATOM 0 HD3 ARG A 85 2.901 -14.618 -6.745 1.00 0.00 H new ATOM 0 HE ARG A 85 2.123 -14.808 -9.392 1.00 0.00 H new ATOM 0 HH11 ARG A 85 4.913 -13.458 -7.702 1.00 0.00 H new ATOM 0 HH12 ARG A 85 6.021 -13.767 -9.044 1.00 0.00 H new ATOM 0 HH21 ARG A 85 3.551 -15.204 -11.110 1.00 0.00 H new ATOM 0 HH22 ARG A 85 5.253 -14.752 -10.966 1.00 0.00 H new ATOM 1173 N ILE A 86 0.191 -9.885 -7.444 1.00 0.00 N ATOM 1174 CA ILE A 86 -0.791 -9.103 -8.184 1.00 0.00 C ATOM 1175 C ILE A 86 -1.445 -9.936 -9.280 1.00 0.00 C ATOM 1176 O ILE A 86 -0.763 -10.611 -10.050 1.00 0.00 O ATOM 1177 CB ILE A 86 -0.153 -7.852 -8.817 1.00 0.00 C ATOM 1178 CG1 ILE A 86 0.439 -6.950 -7.732 1.00 0.00 C ATOM 1179 CG2 ILE A 86 -1.181 -7.093 -9.642 1.00 0.00 C ATOM 1180 CD1 ILE A 86 1.510 -6.012 -8.243 1.00 0.00 C ATOM 0 H ILE A 86 1.160 -9.619 -7.618 1.00 0.00 H new ATOM 0 HA ILE A 86 -1.550 -8.791 -7.467 1.00 0.00 H new ATOM 0 HB ILE A 86 0.653 -8.169 -9.479 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -0.362 -6.363 -7.282 1.00 0.00 H new ATOM 0 HG13 ILE A 86 0.860 -7.573 -6.943 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -0.715 -6.212 -10.083 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -1.559 -7.738 -10.435 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -2.006 -6.784 -9.000 1.00 0.00 H new ATOM 0 HD11 ILE A 86 1.884 -5.404 -7.420 1.00 0.00 H new ATOM 0 HD12 ILE A 86 2.330 -6.592 -8.667 1.00 0.00 H new ATOM 0 HD13 ILE A 86 1.089 -5.363 -9.011 1.00 0.00 H new ATOM 1192 N GLN A 87 -2.771 -9.882 -9.346 1.00 0.00 N ATOM 1193 CA GLN A 87 -3.518 -10.631 -10.349 1.00 0.00 C ATOM 1194 C GLN A 87 -4.271 -9.689 -11.283 1.00 0.00 C ATOM 1195 O GLN A 87 -4.432 -9.975 -12.469 1.00 0.00 O ATOM 1196 CB GLN A 87 -4.499 -11.591 -9.674 1.00 0.00 C ATOM 1197 CG GLN A 87 -3.823 -12.643 -8.810 1.00 0.00 C ATOM 1198 CD GLN A 87 -4.636 -13.918 -8.699 1.00 0.00 C ATOM 1199 OE1 GLN A 87 -5.822 -13.942 -9.031 1.00 0.00 O ATOM 1200 NE2 GLN A 87 -4.002 -14.986 -8.230 1.00 0.00 N ATOM 0 H GLN A 87 -3.350 -9.327 -8.716 1.00 0.00 H new ATOM 0 HA GLN A 87 -2.806 -11.207 -10.940 1.00 0.00 H new ATOM 0 HB2 GLN A 87 -5.191 -11.017 -9.058 1.00 0.00 H new ATOM 0 HB3 GLN A 87 -5.093 -12.089 -10.441 1.00 0.00 H new ATOM 0 HG2 GLN A 87 -2.844 -12.876 -9.228 1.00 0.00 H new ATOM 0 HG3 GLN A 87 -3.655 -12.236 -7.813 1.00 0.00 H new ATOM 0 HE21 GLN A 87 -3.019 -14.921 -7.967 1.00 0.00 H new ATOM 0 HE22 GLN A 87 -4.498 -15.872 -8.133 1.00 0.00 H new ATOM 1209 N GLU A 88 -4.729 -8.566 -10.740 1.00 0.00 N ATOM 1210 CA GLU A 88 -5.467 -7.584 -11.526 1.00 0.00 C ATOM 1211 C GLU A 88 -5.226 -6.173 -10.996 1.00 0.00 C ATOM 1212 O GLU A 88 -4.757 -5.990 -9.872 1.00 0.00 O ATOM 1213 CB GLU A 88 -6.963 -7.900 -11.505 1.00 0.00 C ATOM 1214 CG GLU A 88 -7.711 -7.386 -12.723 1.00 0.00 C ATOM 1215 CD GLU A 88 -9.191 -7.717 -12.683 1.00 0.00 C ATOM 1216 OE1 GLU A 88 -9.793 -7.603 -11.595 1.00 0.00 O ATOM 1217 OE2 GLU A 88 -9.745 -8.090 -13.737 1.00 0.00 O ATOM 0 H GLU A 88 -4.602 -8.313 -9.760 1.00 0.00 H new ATOM 0 HA GLU A 88 -5.108 -7.635 -12.554 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -7.097 -8.980 -11.436 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -7.405 -7.466 -10.608 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -7.586 -6.305 -12.792 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -7.271 -7.816 -13.623 1.00 0.00 H new ATOM 1224 N THR A 89 -5.551 -5.177 -11.815 1.00 0.00 N ATOM 1225 CA THR A 89 -5.369 -3.782 -11.431 1.00 0.00 C ATOM 1226 C THR A 89 -6.533 -2.923 -11.914 1.00 0.00 C ATOM 1227 O THR A 89 -6.826 -2.874 -13.109 1.00 0.00 O ATOM 1228 CB THR A 89 -4.055 -3.211 -11.996 1.00 0.00 C ATOM 1229 OG1 THR A 89 -2.979 -4.123 -11.752 1.00 0.00 O ATOM 1230 CG2 THR A 89 -3.737 -1.863 -11.367 1.00 0.00 C ATOM 0 H THR A 89 -5.941 -5.310 -12.748 1.00 0.00 H new ATOM 0 HA THR A 89 -5.329 -3.756 -10.342 1.00 0.00 H new ATOM 0 HB THR A 89 -4.177 -3.073 -13.070 1.00 0.00 H new ATOM 0 HG1 THR A 89 -2.393 -3.759 -11.056 1.00 0.00 H new ATOM 0 HG21 THR A 89 -2.805 -1.479 -11.781 1.00 0.00 H new ATOM 0 HG22 THR A 89 -4.544 -1.163 -11.580 1.00 0.00 H new ATOM 0 HG23 THR A 89 -3.634 -1.980 -10.288 1.00 0.00 H new ATOM 1238 N CYS A 90 -7.192 -2.249 -10.978 1.00 0.00 N ATOM 1239 CA CYS A 90 -8.324 -1.391 -11.309 1.00 0.00 C ATOM 1240 C CYS A 90 -8.011 0.068 -10.994 1.00 0.00 C ATOM 1241 O CYS A 90 -7.544 0.392 -9.903 1.00 0.00 O ATOM 1242 CB CYS A 90 -9.569 -1.835 -10.540 1.00 0.00 C ATOM 1243 SG CYS A 90 -10.978 -0.714 -10.704 1.00 0.00 S ATOM 0 H CYS A 90 -6.962 -2.280 -9.985 1.00 0.00 H new ATOM 0 HA CYS A 90 -8.515 -1.480 -12.378 1.00 0.00 H new ATOM 0 HB2 CYS A 90 -9.864 -2.825 -10.888 1.00 0.00 H new ATOM 0 HB3 CYS A 90 -9.316 -1.931 -9.484 1.00 0.00 H new ATOM 0 HG CYS A 90 -11.982 -1.176 -10.020 1.00 0.00 H new ATOM 1249 N GLY A 91 -8.270 0.946 -11.959 1.00 0.00 N ATOM 1250 CA GLY A 91 -8.008 2.360 -11.766 1.00 0.00 C ATOM 1251 C GLY A 91 -6.777 2.611 -10.918 1.00 0.00 C ATOM 1252 O GLY A 91 -5.652 2.561 -11.415 1.00 0.00 O ATOM 0 H GLY A 91 -8.657 0.703 -12.871 1.00 0.00 H new ATOM 0 HA2 GLY A 91 -7.880 2.839 -12.737 1.00 0.00 H new ATOM 0 HA3 GLY A 91 -8.873 2.825 -11.293 1.00 0.00 H new ATOM 1256 N ASP A 92 -6.990 2.883 -9.635 1.00 0.00 N ATOM 1257 CA ASP A 92 -5.889 3.144 -8.716 1.00 0.00 C ATOM 1258 C ASP A 92 -5.927 2.179 -7.535 1.00 0.00 C ATOM 1259 O ASP A 92 -5.880 2.596 -6.378 1.00 0.00 O ATOM 1260 CB ASP A 92 -5.947 4.587 -8.213 1.00 0.00 C ATOM 1261 CG ASP A 92 -6.235 5.576 -9.325 1.00 0.00 C ATOM 1262 OD1 ASP A 92 -5.543 5.521 -10.363 1.00 0.00 O ATOM 1263 OD2 ASP A 92 -7.154 6.405 -9.158 1.00 0.00 O ATOM 0 H ASP A 92 -7.915 2.928 -9.208 1.00 0.00 H new ATOM 0 HA ASP A 92 -4.954 2.993 -9.256 1.00 0.00 H new ATOM 0 HB2 ASP A 92 -6.718 4.671 -7.447 1.00 0.00 H new ATOM 0 HB3 ASP A 92 -4.999 4.842 -7.740 1.00 0.00 H new ATOM 1268 N TRP A 93 -6.012 0.888 -7.835 1.00 0.00 N ATOM 1269 CA TRP A 93 -6.058 -0.137 -6.798 1.00 0.00 C ATOM 1270 C TRP A 93 -5.587 -1.482 -7.340 1.00 0.00 C ATOM 1271 O TRP A 93 -6.010 -1.911 -8.414 1.00 0.00 O ATOM 1272 CB TRP A 93 -7.477 -0.266 -6.242 1.00 0.00 C ATOM 1273 CG TRP A 93 -7.915 0.929 -5.449 1.00 0.00 C ATOM 1274 CD1 TRP A 93 -8.363 2.120 -5.943 1.00 0.00 C ATOM 1275 CD2 TRP A 93 -7.944 1.047 -4.023 1.00 0.00 C ATOM 1276 NE1 TRP A 93 -8.669 2.972 -4.910 1.00 0.00 N ATOM 1277 CE2 TRP A 93 -8.422 2.337 -3.721 1.00 0.00 C ATOM 1278 CE3 TRP A 93 -7.616 0.187 -2.971 1.00 0.00 C ATOM 1279 CZ2 TRP A 93 -8.577 2.786 -2.413 1.00 0.00 C ATOM 1280 CZ3 TRP A 93 -7.770 0.635 -1.672 1.00 0.00 C ATOM 1281 CH2 TRP A 93 -8.248 1.924 -1.402 1.00 0.00 C ATOM 0 H TRP A 93 -6.050 0.526 -8.788 1.00 0.00 H new ATOM 0 HA TRP A 93 -5.386 0.165 -5.994 1.00 0.00 H new ATOM 0 HB2 TRP A 93 -8.171 -0.419 -7.069 1.00 0.00 H new ATOM 0 HB3 TRP A 93 -7.533 -1.153 -5.611 1.00 0.00 H new ATOM 0 HD1 TRP A 93 -8.462 2.357 -6.992 1.00 0.00 H new ATOM 0 HE1 TRP A 93 -9.023 3.923 -5.011 1.00 0.00 H new ATOM 0 HE3 TRP A 93 -7.249 -0.809 -3.169 1.00 0.00 H new ATOM 0 HZ2 TRP A 93 -8.944 3.780 -2.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 93 -7.517 -0.020 -0.851 1.00 0.00 H new ATOM 0 HH2 TRP A 93 -8.359 2.244 -0.376 1.00 0.00 H new ATOM 1292 N TYR A 94 -4.709 -2.142 -6.593 1.00 0.00 N ATOM 1293 CA TYR A 94 -4.180 -3.437 -7.000 1.00 0.00 C ATOM 1294 C TYR A 94 -4.988 -4.575 -6.384 1.00 0.00 C ATOM 1295 O TYR A 94 -5.418 -4.493 -5.233 1.00 0.00 O ATOM 1296 CB TYR A 94 -2.710 -3.562 -6.593 1.00 0.00 C ATOM 1297 CG TYR A 94 -1.763 -2.825 -7.513 1.00 0.00 C ATOM 1298 CD1 TYR A 94 -1.846 -2.972 -8.892 1.00 0.00 C ATOM 1299 CD2 TYR A 94 -0.784 -1.981 -7.002 1.00 0.00 C ATOM 1300 CE1 TYR A 94 -0.982 -2.301 -9.735 1.00 0.00 C ATOM 1301 CE2 TYR A 94 0.083 -1.305 -7.838 1.00 0.00 C ATOM 1302 CZ TYR A 94 -0.019 -1.469 -9.204 1.00 0.00 C ATOM 1303 OH TYR A 94 0.843 -0.798 -10.041 1.00 0.00 O ATOM 0 H TYR A 94 -4.349 -1.801 -5.702 1.00 0.00 H new ATOM 0 HA TYR A 94 -4.257 -3.507 -8.085 1.00 0.00 H new ATOM 0 HB2 TYR A 94 -2.589 -3.181 -5.579 1.00 0.00 H new ATOM 0 HB3 TYR A 94 -2.436 -4.617 -6.572 1.00 0.00 H new ATOM 0 HD1 TYR A 94 -2.599 -3.622 -9.312 1.00 0.00 H new ATOM 0 HD2 TYR A 94 -0.700 -1.852 -5.933 1.00 0.00 H new ATOM 0 HE1 TYR A 94 -1.060 -2.427 -10.805 1.00 0.00 H new ATOM 0 HE2 TYR A 94 0.837 -0.651 -7.425 1.00 0.00 H new ATOM 0 HH TYR A 94 1.459 -0.253 -9.508 1.00 0.00 H new ATOM 1313 N ARG A 95 -5.191 -5.636 -7.159 1.00 0.00 N ATOM 1314 CA ARG A 95 -5.948 -6.790 -6.691 1.00 0.00 C ATOM 1315 C ARG A 95 -5.044 -8.012 -6.551 1.00 0.00 C ATOM 1316 O ARG A 95 -4.195 -8.270 -7.403 1.00 0.00 O ATOM 1317 CB ARG A 95 -7.095 -7.099 -7.654 1.00 0.00 C ATOM 1318 CG ARG A 95 -8.305 -7.725 -6.979 1.00 0.00 C ATOM 1319 CD ARG A 95 -9.056 -8.648 -7.926 1.00 0.00 C ATOM 1320 NE ARG A 95 -10.462 -8.784 -7.557 1.00 0.00 N ATOM 1321 CZ ARG A 95 -11.349 -9.460 -8.279 1.00 0.00 C ATOM 1322 NH1 ARG A 95 -10.977 -10.059 -9.401 1.00 0.00 N ATOM 1323 NH2 ARG A 95 -12.612 -9.538 -7.877 1.00 0.00 N ATOM 0 H ARG A 95 -4.842 -5.720 -8.114 1.00 0.00 H new ATOM 0 HA ARG A 95 -6.360 -6.550 -5.711 1.00 0.00 H new ATOM 0 HB2 ARG A 95 -7.402 -6.177 -8.148 1.00 0.00 H new ATOM 0 HB3 ARG A 95 -6.734 -7.773 -8.431 1.00 0.00 H new ATOM 0 HG2 ARG A 95 -7.984 -8.286 -6.101 1.00 0.00 H new ATOM 0 HG3 ARG A 95 -8.974 -6.939 -6.628 1.00 0.00 H new ATOM 0 HD2 ARG A 95 -8.984 -8.261 -8.942 1.00 0.00 H new ATOM 0 HD3 ARG A 95 -8.584 -9.631 -7.925 1.00 0.00 H new ATOM 0 HE ARG A 95 -10.781 -8.336 -6.698 1.00 0.00 H new ATOM 0 HH11 ARG A 95 -10.007 -10.002 -9.712 1.00 0.00 H new ATOM 0 HH12 ARG A 95 -11.660 -10.577 -9.953 1.00 0.00 H new ATOM 0 HH21 ARG A 95 -12.902 -9.079 -7.014 1.00 0.00 H new ATOM 0 HH22 ARG A 95 -13.293 -10.057 -8.432 1.00 0.00 H new ATOM 1337 N GLY A 96 -5.233 -8.761 -5.468 1.00 0.00 N ATOM 1338 CA GLY A 96 -4.428 -9.946 -5.236 1.00 0.00 C ATOM 1339 C GLY A 96 -4.557 -10.465 -3.818 1.00 0.00 C ATOM 1340 O GLY A 96 -5.613 -10.340 -3.197 1.00 0.00 O ATOM 0 H GLY A 96 -5.929 -8.568 -4.748 1.00 0.00 H new ATOM 0 HA2 GLY A 96 -4.727 -10.727 -5.934 1.00 0.00 H new ATOM 0 HA3 GLY A 96 -3.382 -9.717 -5.442 1.00 0.00 H new ATOM 1344 N TYR A 97 -3.481 -11.051 -3.304 1.00 0.00 N ATOM 1345 CA TYR A 97 -3.480 -11.596 -1.951 1.00 0.00 C ATOM 1346 C TYR A 97 -2.060 -11.683 -1.401 1.00 0.00 C ATOM 1347 O TYR A 97 -1.085 -11.627 -2.152 1.00 0.00 O ATOM 1348 CB TYR A 97 -4.131 -12.980 -1.936 1.00 0.00 C ATOM 1349 CG TYR A 97 -3.429 -13.989 -2.816 1.00 0.00 C ATOM 1350 CD1 TYR A 97 -2.137 -14.412 -2.527 1.00 0.00 C ATOM 1351 CD2 TYR A 97 -4.057 -14.519 -3.936 1.00 0.00 C ATOM 1352 CE1 TYR A 97 -1.491 -15.334 -3.329 1.00 0.00 C ATOM 1353 CE2 TYR A 97 -3.419 -15.442 -4.743 1.00 0.00 C ATOM 1354 CZ TYR A 97 -2.137 -15.846 -4.435 1.00 0.00 C ATOM 1355 OH TYR A 97 -1.498 -16.764 -5.237 1.00 0.00 O ATOM 0 H TYR A 97 -2.599 -11.161 -3.804 1.00 0.00 H new ATOM 0 HA TYR A 97 -4.056 -10.924 -1.315 1.00 0.00 H new ATOM 0 HB2 TYR A 97 -4.148 -13.353 -0.912 1.00 0.00 H new ATOM 0 HB3 TYR A 97 -5.168 -12.888 -2.259 1.00 0.00 H new ATOM 0 HD1 TYR A 97 -1.629 -14.014 -1.661 1.00 0.00 H new ATOM 0 HD2 TYR A 97 -5.061 -14.204 -4.180 1.00 0.00 H new ATOM 0 HE1 TYR A 97 -0.487 -15.652 -3.091 1.00 0.00 H new ATOM 0 HE2 TYR A 97 -3.922 -15.845 -5.610 1.00 0.00 H new ATOM 0 HH TYR A 97 -2.091 -17.025 -5.972 1.00 0.00 H new ATOM 1365 N LEU A 98 -1.951 -11.821 -0.084 1.00 0.00 N ATOM 1366 CA LEU A 98 -0.650 -11.917 0.570 1.00 0.00 C ATOM 1367 C LEU A 98 -0.014 -13.280 0.319 1.00 0.00 C ATOM 1368 O LEU A 98 -0.512 -14.304 0.787 1.00 0.00 O ATOM 1369 CB LEU A 98 -0.795 -11.678 2.074 1.00 0.00 C ATOM 1370 CG LEU A 98 0.418 -11.067 2.776 1.00 0.00 C ATOM 1371 CD1 LEU A 98 0.863 -9.798 2.066 1.00 0.00 C ATOM 1372 CD2 LEU A 98 0.100 -10.779 4.236 1.00 0.00 C ATOM 0 H LEU A 98 -2.747 -11.869 0.552 1.00 0.00 H new ATOM 0 HA LEU A 98 -0.000 -11.150 0.147 1.00 0.00 H new ATOM 0 HB2 LEU A 98 -1.652 -11.024 2.237 1.00 0.00 H new ATOM 0 HB3 LEU A 98 -1.025 -12.630 2.552 1.00 0.00 H new ATOM 0 HG LEU A 98 1.236 -11.786 2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 98 1.727 -9.377 2.580 1.00 0.00 H new ATOM 0 HD12 LEU A 98 1.132 -10.033 1.036 1.00 0.00 H new ATOM 0 HD13 LEU A 98 0.049 -9.073 2.072 1.00 0.00 H new ATOM 0 HD21 LEU A 98 0.975 -10.344 4.720 1.00 0.00 H new ATOM 0 HD22 LEU A 98 -0.733 -10.079 4.296 1.00 0.00 H new ATOM 0 HD23 LEU A 98 -0.170 -11.707 4.740 1.00 0.00 H new ATOM 1384 N ILE A 99 1.090 -13.285 -0.421 1.00 0.00 N ATOM 1385 CA ILE A 99 1.796 -14.521 -0.731 1.00 0.00 C ATOM 1386 C ILE A 99 2.126 -15.299 0.538 1.00 0.00 C ATOM 1387 O ILE A 99 1.769 -16.470 0.673 1.00 0.00 O ATOM 1388 CB ILE A 99 3.099 -14.247 -1.505 1.00 0.00 C ATOM 1389 CG1 ILE A 99 2.805 -13.446 -2.775 1.00 0.00 C ATOM 1390 CG2 ILE A 99 3.798 -15.554 -1.847 1.00 0.00 C ATOM 1391 CD1 ILE A 99 4.049 -12.958 -3.484 1.00 0.00 C ATOM 0 H ILE A 99 1.514 -12.446 -0.817 1.00 0.00 H new ATOM 0 HA ILE A 99 1.130 -15.116 -1.356 1.00 0.00 H new ATOM 0 HB ILE A 99 3.762 -13.658 -0.872 1.00 0.00 H new ATOM 0 HG12 ILE A 99 2.226 -14.066 -3.460 1.00 0.00 H new ATOM 0 HG13 ILE A 99 2.183 -12.588 -2.518 1.00 0.00 H new ATOM 0 HG21 ILE A 99 4.717 -15.343 -2.394 1.00 0.00 H new ATOM 0 HG22 ILE A 99 4.037 -16.090 -0.928 1.00 0.00 H new ATOM 0 HG23 ILE A 99 3.141 -16.167 -2.464 1.00 0.00 H new ATOM 0 HD11 ILE A 99 3.764 -12.398 -4.375 1.00 0.00 H new ATOM 0 HD12 ILE A 99 4.619 -12.312 -2.816 1.00 0.00 H new ATOM 0 HD13 ILE A 99 4.662 -13.812 -3.772 1.00 0.00 H new ATOM 1403 N LYS A 100 2.809 -14.640 1.468 1.00 0.00 N ATOM 1404 CA LYS A 100 3.185 -15.268 2.730 1.00 0.00 C ATOM 1405 C LYS A 100 1.971 -15.889 3.412 1.00 0.00 C ATOM 1406 O LYS A 100 2.093 -16.869 4.148 1.00 0.00 O ATOM 1407 CB LYS A 100 3.837 -14.241 3.659 1.00 0.00 C ATOM 1408 CG LYS A 100 3.042 -12.954 3.796 1.00 0.00 C ATOM 1409 CD LYS A 100 3.513 -12.130 4.983 1.00 0.00 C ATOM 1410 CE LYS A 100 4.687 -11.238 4.611 1.00 0.00 C ATOM 1411 NZ LYS A 100 5.556 -10.948 5.786 1.00 0.00 N ATOM 0 H LYS A 100 3.114 -13.671 1.372 1.00 0.00 H new ATOM 0 HA LYS A 100 3.902 -16.060 2.514 1.00 0.00 H new ATOM 0 HB2 LYS A 100 3.965 -14.686 4.646 1.00 0.00 H new ATOM 0 HB3 LYS A 100 4.833 -14.005 3.284 1.00 0.00 H new ATOM 0 HG2 LYS A 100 3.139 -12.367 2.883 1.00 0.00 H new ATOM 0 HG3 LYS A 100 1.984 -13.190 3.913 1.00 0.00 H new ATOM 0 HD2 LYS A 100 2.691 -11.516 5.351 1.00 0.00 H new ATOM 0 HD3 LYS A 100 3.803 -12.795 5.797 1.00 0.00 H new ATOM 0 HE2 LYS A 100 5.278 -11.721 3.832 1.00 0.00 H new ATOM 0 HE3 LYS A 100 4.315 -10.302 4.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 100 6.345 -10.337 5.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 100 4.999 -10.465 6.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 100 5.932 -11.839 6.168 1.00 0.00 H new ATOM 1425 N HIS A 101 0.799 -15.313 3.163 1.00 0.00 N ATOM 1426 CA HIS A 101 -0.439 -15.812 3.753 1.00 0.00 C ATOM 1427 C HIS A 101 -1.608 -15.640 2.788 1.00 0.00 C ATOM 1428 O HIS A 101 -2.108 -14.531 2.593 1.00 0.00 O ATOM 1429 CB HIS A 101 -0.733 -15.084 5.065 1.00 0.00 C ATOM 1430 CG HIS A 101 0.403 -15.126 6.041 1.00 0.00 C ATOM 1431 ND1 HIS A 101 0.802 -16.280 6.681 1.00 0.00 N ATOM 1432 CD2 HIS A 101 1.226 -14.148 6.483 1.00 0.00 C ATOM 1433 CE1 HIS A 101 1.821 -16.009 7.477 1.00 0.00 C ATOM 1434 NE2 HIS A 101 2.099 -14.722 7.375 1.00 0.00 N ATOM 0 H HIS A 101 0.680 -14.501 2.557 1.00 0.00 H new ATOM 0 HA HIS A 101 -0.313 -16.875 3.957 1.00 0.00 H new ATOM 0 HB2 HIS A 101 -0.976 -14.044 4.847 1.00 0.00 H new ATOM 0 HB3 HIS A 101 -1.615 -15.527 5.527 1.00 0.00 H new ATOM 0 HD2 HIS A 101 1.201 -13.109 6.189 1.00 0.00 H new ATOM 0 HE1 HIS A 101 2.339 -16.719 8.105 1.00 0.00 H new ATOM 0 HE2 HIS A 101 2.841 -14.234 7.877 1.00 0.00 H new ATOM 1443 N LYS A 102 -2.040 -16.743 2.186 1.00 0.00 N ATOM 1444 CA LYS A 102 -3.151 -16.715 1.242 1.00 0.00 C ATOM 1445 C LYS A 102 -4.488 -16.790 1.972 1.00 0.00 C ATOM 1446 O LYS A 102 -5.481 -17.264 1.421 1.00 0.00 O ATOM 1447 CB LYS A 102 -3.033 -17.875 0.250 1.00 0.00 C ATOM 1448 CG LYS A 102 -2.216 -17.538 -0.985 1.00 0.00 C ATOM 1449 CD LYS A 102 -2.650 -18.366 -2.183 1.00 0.00 C ATOM 1450 CE LYS A 102 -1.883 -19.677 -2.262 1.00 0.00 C ATOM 1451 NZ LYS A 102 -0.632 -19.540 -3.058 1.00 0.00 N ATOM 0 H LYS A 102 -1.637 -17.668 2.335 1.00 0.00 H new ATOM 0 HA LYS A 102 -3.108 -15.772 0.696 1.00 0.00 H new ATOM 0 HB2 LYS A 102 -2.579 -18.728 0.754 1.00 0.00 H new ATOM 0 HB3 LYS A 102 -4.033 -18.182 -0.058 1.00 0.00 H new ATOM 0 HG2 LYS A 102 -2.324 -16.478 -1.216 1.00 0.00 H new ATOM 0 HG3 LYS A 102 -1.160 -17.714 -0.783 1.00 0.00 H new ATOM 0 HD2 LYS A 102 -3.718 -18.572 -2.117 1.00 0.00 H new ATOM 0 HD3 LYS A 102 -2.492 -17.795 -3.098 1.00 0.00 H new ATOM 0 HE2 LYS A 102 -1.638 -20.016 -1.255 1.00 0.00 H new ATOM 0 HE3 LYS A 102 -2.517 -20.442 -2.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 102 -0.138 -20.455 -3.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 102 -0.867 -19.241 -4.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 102 -0.016 -18.828 -2.616 1.00 0.00 H new ATOM 1465 N MET A 103 -4.505 -16.318 3.215 1.00 0.00 N ATOM 1466 CA MET A 103 -5.722 -16.330 4.019 1.00 0.00 C ATOM 1467 C MET A 103 -6.388 -14.958 4.017 1.00 0.00 C ATOM 1468 O MET A 103 -7.498 -14.795 4.526 1.00 0.00 O ATOM 1469 CB MET A 103 -5.405 -16.754 5.455 1.00 0.00 C ATOM 1470 CG MET A 103 -4.912 -18.186 5.571 1.00 0.00 C ATOM 1471 SD MET A 103 -3.283 -18.422 4.834 1.00 0.00 S ATOM 1472 CE MET A 103 -2.245 -18.402 6.293 1.00 0.00 C ATOM 0 H MET A 103 -3.691 -15.923 3.686 1.00 0.00 H new ATOM 0 HA MET A 103 -6.412 -17.050 3.579 1.00 0.00 H new ATOM 0 HB2 MET A 103 -4.649 -16.084 5.864 1.00 0.00 H new ATOM 0 HB3 MET A 103 -6.300 -16.636 6.066 1.00 0.00 H new ATOM 0 HG2 MET A 103 -4.875 -18.469 6.623 1.00 0.00 H new ATOM 0 HG3 MET A 103 -5.626 -18.852 5.086 1.00 0.00 H new ATOM 0 HE1 MET A 103 -1.204 -18.537 6.001 1.00 0.00 H new ATOM 0 HE2 MET A 103 -2.357 -17.447 6.806 1.00 0.00 H new ATOM 0 HE3 MET A 103 -2.542 -19.210 6.962 1.00 0.00 H new ATOM 1482 N LEU A 104 -5.705 -13.974 3.441 1.00 0.00 N ATOM 1483 CA LEU A 104 -6.232 -12.616 3.373 1.00 0.00 C ATOM 1484 C LEU A 104 -6.217 -12.098 1.938 1.00 0.00 C ATOM 1485 O LEU A 104 -5.162 -11.762 1.401 1.00 0.00 O ATOM 1486 CB LEU A 104 -5.414 -11.685 4.271 1.00 0.00 C ATOM 1487 CG LEU A 104 -4.934 -12.281 5.595 1.00 0.00 C ATOM 1488 CD1 LEU A 104 -3.659 -13.084 5.387 1.00 0.00 C ATOM 1489 CD2 LEU A 104 -4.714 -11.184 6.625 1.00 0.00 C ATOM 0 H LEU A 104 -4.786 -14.092 3.015 1.00 0.00 H new ATOM 0 HA LEU A 104 -7.264 -12.635 3.723 1.00 0.00 H new ATOM 0 HB2 LEU A 104 -4.542 -11.346 3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 104 -6.016 -10.803 4.490 1.00 0.00 H new ATOM 0 HG LEU A 104 -5.705 -12.953 5.970 1.00 0.00 H new ATOM 0 HD11 LEU A 104 -3.332 -13.501 6.340 1.00 0.00 H new ATOM 0 HD12 LEU A 104 -3.850 -13.894 4.683 1.00 0.00 H new ATOM 0 HD13 LEU A 104 -2.880 -12.434 4.989 1.00 0.00 H new ATOM 0 HD21 LEU A 104 -4.373 -11.627 7.561 1.00 0.00 H new ATOM 0 HD22 LEU A 104 -3.962 -10.486 6.258 1.00 0.00 H new ATOM 0 HD23 LEU A 104 -5.650 -10.652 6.795 1.00 0.00 H new ATOM 1501 N GLN A 105 -7.395 -12.035 1.325 1.00 0.00 N ATOM 1502 CA GLN A 105 -7.517 -11.556 -0.046 1.00 0.00 C ATOM 1503 C GLN A 105 -8.337 -10.271 -0.104 1.00 0.00 C ATOM 1504 O GLN A 105 -9.213 -10.044 0.730 1.00 0.00 O ATOM 1505 CB GLN A 105 -8.163 -12.627 -0.927 1.00 0.00 C ATOM 1506 CG GLN A 105 -7.596 -14.020 -0.706 1.00 0.00 C ATOM 1507 CD GLN A 105 -8.602 -15.114 -1.004 1.00 0.00 C ATOM 1508 OE1 GLN A 105 -9.453 -14.968 -1.882 1.00 0.00 O ATOM 1509 NE2 GLN A 105 -8.510 -16.219 -0.273 1.00 0.00 N ATOM 0 H GLN A 105 -8.278 -12.310 1.756 1.00 0.00 H new ATOM 0 HA GLN A 105 -6.515 -11.343 -0.420 1.00 0.00 H new ATOM 0 HB2 GLN A 105 -9.236 -12.646 -0.734 1.00 0.00 H new ATOM 0 HB3 GLN A 105 -8.032 -12.352 -1.974 1.00 0.00 H new ATOM 0 HG2 GLN A 105 -6.719 -14.156 -1.339 1.00 0.00 H new ATOM 0 HG3 GLN A 105 -7.261 -14.112 0.327 1.00 0.00 H new ATOM 0 HE21 GLN A 105 -7.789 -16.297 0.444 1.00 0.00 H new ATOM 0 HE22 GLN A 105 -9.160 -16.989 -0.429 1.00 0.00 H new ATOM 1518 N GLY A 106 -8.046 -9.433 -1.094 1.00 0.00 N ATOM 1519 CA GLY A 106 -8.765 -8.181 -1.241 1.00 0.00 C ATOM 1520 C GLY A 106 -8.075 -7.224 -2.193 1.00 0.00 C ATOM 1521 O GLY A 106 -7.456 -7.649 -3.169 1.00 0.00 O ATOM 0 H GLY A 106 -7.325 -9.599 -1.797 1.00 0.00 H new ATOM 0 HA2 GLY A 106 -9.773 -8.385 -1.603 1.00 0.00 H new ATOM 0 HA3 GLY A 106 -8.867 -7.707 -0.265 1.00 0.00 H new ATOM 1525 N ILE A 107 -8.182 -5.930 -1.910 1.00 0.00 N ATOM 1526 CA ILE A 107 -7.563 -4.912 -2.749 1.00 0.00 C ATOM 1527 C ILE A 107 -6.765 -3.919 -1.911 1.00 0.00 C ATOM 1528 O ILE A 107 -6.887 -3.885 -0.686 1.00 0.00 O ATOM 1529 CB ILE A 107 -8.615 -4.144 -3.570 1.00 0.00 C ATOM 1530 CG1 ILE A 107 -9.676 -3.542 -2.646 1.00 0.00 C ATOM 1531 CG2 ILE A 107 -9.260 -5.062 -4.598 1.00 0.00 C ATOM 1532 CD1 ILE A 107 -10.629 -2.603 -3.351 1.00 0.00 C ATOM 0 H ILE A 107 -8.691 -5.562 -1.106 1.00 0.00 H new ATOM 0 HA ILE A 107 -6.890 -5.432 -3.431 1.00 0.00 H new ATOM 0 HB ILE A 107 -8.117 -3.331 -4.099 1.00 0.00 H new ATOM 0 HG12 ILE A 107 -10.247 -4.349 -2.187 1.00 0.00 H new ATOM 0 HG13 ILE A 107 -9.180 -3.004 -1.838 1.00 0.00 H new ATOM 0 HG21 ILE A 107 -10.001 -4.504 -5.170 1.00 0.00 H new ATOM 0 HG22 ILE A 107 -8.495 -5.447 -5.273 1.00 0.00 H new ATOM 0 HG23 ILE A 107 -9.746 -5.894 -4.089 1.00 0.00 H new ATOM 0 HD11 ILE A 107 -11.353 -2.214 -2.635 1.00 0.00 H new ATOM 0 HD12 ILE A 107 -10.069 -1.775 -3.786 1.00 0.00 H new ATOM 0 HD13 ILE A 107 -11.153 -3.142 -4.141 1.00 0.00 H new ATOM 1544 N PHE A 108 -5.949 -3.110 -2.579 1.00 0.00 N ATOM 1545 CA PHE A 108 -5.131 -2.115 -1.895 1.00 0.00 C ATOM 1546 C PHE A 108 -4.712 -1.004 -2.854 1.00 0.00 C ATOM 1547 O PHE A 108 -4.733 -1.163 -4.075 1.00 0.00 O ATOM 1548 CB PHE A 108 -3.892 -2.773 -1.286 1.00 0.00 C ATOM 1549 CG PHE A 108 -3.414 -3.974 -2.052 1.00 0.00 C ATOM 1550 CD1 PHE A 108 -2.493 -3.836 -3.079 1.00 0.00 C ATOM 1551 CD2 PHE A 108 -3.885 -5.240 -1.745 1.00 0.00 C ATOM 1552 CE1 PHE A 108 -2.051 -4.939 -3.785 1.00 0.00 C ATOM 1553 CE2 PHE A 108 -3.446 -6.347 -2.448 1.00 0.00 C ATOM 1554 CZ PHE A 108 -2.529 -6.195 -3.470 1.00 0.00 C ATOM 0 H PHE A 108 -5.837 -3.124 -3.593 1.00 0.00 H new ATOM 0 HA PHE A 108 -5.729 -1.676 -1.097 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -3.087 -2.039 -1.237 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -4.115 -3.070 -0.261 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -2.117 -2.855 -3.330 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -4.603 -5.364 -0.948 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -1.332 -4.818 -4.582 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -3.820 -7.329 -2.198 1.00 0.00 H new ATOM 0 HZ PHE A 108 -2.187 -7.058 -4.022 1.00 0.00 H new ATOM 1564 N PRO A 109 -4.323 0.148 -2.289 1.00 0.00 N ATOM 1565 CA PRO A 109 -3.892 1.309 -3.074 1.00 0.00 C ATOM 1566 C PRO A 109 -2.549 1.078 -3.760 1.00 0.00 C ATOM 1567 O PRO A 109 -1.575 0.677 -3.123 1.00 0.00 O ATOM 1568 CB PRO A 109 -3.774 2.421 -2.029 1.00 0.00 C ATOM 1569 CG PRO A 109 -3.525 1.708 -0.745 1.00 0.00 C ATOM 1570 CD PRO A 109 -4.274 0.408 -0.840 1.00 0.00 C ATOM 0 HA PRO A 109 -4.589 1.537 -3.881 1.00 0.00 H new ATOM 0 HB2 PRO A 109 -2.958 3.104 -2.268 1.00 0.00 H new ATOM 0 HB3 PRO A 109 -4.685 3.017 -1.981 1.00 0.00 H new ATOM 0 HG2 PRO A 109 -2.459 1.534 -0.596 1.00 0.00 H new ATOM 0 HG3 PRO A 109 -3.874 2.298 0.103 1.00 0.00 H new ATOM 0 HD2 PRO A 109 -3.761 -0.391 -0.305 1.00 0.00 H new ATOM 0 HD3 PRO A 109 -5.273 0.488 -0.412 1.00 0.00 H new ATOM 1578 N LYS A 110 -2.504 1.333 -5.063 1.00 0.00 N ATOM 1579 CA LYS A 110 -1.281 1.155 -5.837 1.00 0.00 C ATOM 1580 C LYS A 110 -0.159 2.031 -5.289 1.00 0.00 C ATOM 1581 O LYS A 110 1.016 1.668 -5.360 1.00 0.00 O ATOM 1582 CB LYS A 110 -1.531 1.490 -7.309 1.00 0.00 C ATOM 1583 CG LYS A 110 -2.920 1.112 -7.791 1.00 0.00 C ATOM 1584 CD LYS A 110 -2.923 0.768 -9.271 1.00 0.00 C ATOM 1585 CE LYS A 110 -2.522 1.964 -10.122 1.00 0.00 C ATOM 1586 NZ LYS A 110 -2.887 1.774 -11.553 1.00 0.00 N ATOM 0 H LYS A 110 -3.301 1.664 -5.606 1.00 0.00 H new ATOM 0 HA LYS A 110 -0.977 0.111 -5.755 1.00 0.00 H new ATOM 0 HB2 LYS A 110 -1.382 2.559 -7.460 1.00 0.00 H new ATOM 0 HB3 LYS A 110 -0.790 0.975 -7.921 1.00 0.00 H new ATOM 0 HG2 LYS A 110 -3.285 0.260 -7.218 1.00 0.00 H new ATOM 0 HG3 LYS A 110 -3.607 1.938 -7.607 1.00 0.00 H new ATOM 0 HD2 LYS A 110 -2.236 -0.058 -9.455 1.00 0.00 H new ATOM 0 HD3 LYS A 110 -3.916 0.428 -9.565 1.00 0.00 H new ATOM 0 HE2 LYS A 110 -3.008 2.861 -9.739 1.00 0.00 H new ATOM 0 HE3 LYS A 110 -1.447 2.124 -10.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 110 -2.286 2.379 -12.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 110 -2.746 0.778 -11.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 110 -3.885 2.032 -11.694 1.00 0.00 H new ATOM 1600 N SER A 111 -0.528 3.184 -4.741 1.00 0.00 N ATOM 1601 CA SER A 111 0.449 4.113 -4.183 1.00 0.00 C ATOM 1602 C SER A 111 1.165 3.493 -2.987 1.00 0.00 C ATOM 1603 O SER A 111 2.136 4.050 -2.473 1.00 0.00 O ATOM 1604 CB SER A 111 -0.236 5.414 -3.763 1.00 0.00 C ATOM 1605 OG SER A 111 -0.923 5.256 -2.533 1.00 0.00 O ATOM 0 H SER A 111 -1.496 3.498 -4.671 1.00 0.00 H new ATOM 0 HA SER A 111 1.188 4.332 -4.954 1.00 0.00 H new ATOM 0 HB2 SER A 111 0.507 6.206 -3.669 1.00 0.00 H new ATOM 0 HB3 SER A 111 -0.937 5.726 -4.537 1.00 0.00 H new ATOM 0 HG SER A 111 -1.351 6.102 -2.286 1.00 0.00 H new ATOM 1611 N PHE A 112 0.680 2.336 -2.548 1.00 0.00 N ATOM 1612 CA PHE A 112 1.272 1.640 -1.412 1.00 0.00 C ATOM 1613 C PHE A 112 2.079 0.430 -1.876 1.00 0.00 C ATOM 1614 O PHE A 112 2.917 -0.090 -1.139 1.00 0.00 O ATOM 1615 CB PHE A 112 0.183 1.196 -0.434 1.00 0.00 C ATOM 1616 CG PHE A 112 -0.342 2.311 0.425 1.00 0.00 C ATOM 1617 CD1 PHE A 112 -0.984 3.399 -0.144 1.00 0.00 C ATOM 1618 CD2 PHE A 112 -0.193 2.271 1.802 1.00 0.00 C ATOM 1619 CE1 PHE A 112 -1.467 4.426 0.644 1.00 0.00 C ATOM 1620 CE2 PHE A 112 -0.674 3.295 2.595 1.00 0.00 C ATOM 1621 CZ PHE A 112 -1.313 4.374 2.016 1.00 0.00 C ATOM 0 H PHE A 112 -0.122 1.861 -2.962 1.00 0.00 H new ATOM 0 HA PHE A 112 1.945 2.331 -0.905 1.00 0.00 H new ATOM 0 HB2 PHE A 112 -0.643 0.761 -0.996 1.00 0.00 H new ATOM 0 HB3 PHE A 112 0.581 0.410 0.208 1.00 0.00 H new ATOM 0 HD1 PHE A 112 -1.108 3.445 -1.216 1.00 0.00 H new ATOM 0 HD2 PHE A 112 0.305 1.430 2.261 1.00 0.00 H new ATOM 0 HE1 PHE A 112 -1.965 5.269 0.188 1.00 0.00 H new ATOM 0 HE2 PHE A 112 -0.550 3.252 3.667 1.00 0.00 H new ATOM 0 HZ PHE A 112 -1.691 5.175 2.634 1.00 0.00 H new ATOM 1631 N ILE A 113 1.818 -0.012 -3.102 1.00 0.00 N ATOM 1632 CA ILE A 113 2.519 -1.159 -3.664 1.00 0.00 C ATOM 1633 C ILE A 113 3.687 -0.716 -4.539 1.00 0.00 C ATOM 1634 O ILE A 113 3.559 0.212 -5.339 1.00 0.00 O ATOM 1635 CB ILE A 113 1.574 -2.043 -4.499 1.00 0.00 C ATOM 1636 CG1 ILE A 113 0.391 -2.508 -3.647 1.00 0.00 C ATOM 1637 CG2 ILE A 113 2.327 -3.238 -5.065 1.00 0.00 C ATOM 1638 CD1 ILE A 113 0.802 -3.185 -2.359 1.00 0.00 C ATOM 0 H ILE A 113 1.127 0.407 -3.724 1.00 0.00 H new ATOM 0 HA ILE A 113 2.898 -1.739 -2.823 1.00 0.00 H new ATOM 0 HB ILE A 113 1.190 -1.453 -5.331 1.00 0.00 H new ATOM 0 HG12 ILE A 113 -0.237 -1.648 -3.412 1.00 0.00 H new ATOM 0 HG13 ILE A 113 -0.218 -3.197 -4.232 1.00 0.00 H new ATOM 0 HG21 ILE A 113 1.645 -3.853 -5.652 1.00 0.00 H new ATOM 0 HG22 ILE A 113 3.140 -2.888 -5.701 1.00 0.00 H new ATOM 0 HG23 ILE A 113 2.736 -3.831 -4.247 1.00 0.00 H new ATOM 0 HD11 ILE A 113 -0.088 -3.488 -1.807 1.00 0.00 H new ATOM 0 HD12 ILE A 113 1.405 -4.064 -2.586 1.00 0.00 H new ATOM 0 HD13 ILE A 113 1.386 -2.492 -1.754 1.00 0.00 H new ATOM 1650 N HIS A 114 4.824 -1.385 -4.384 1.00 0.00 N ATOM 1651 CA HIS A 114 6.015 -1.062 -5.162 1.00 0.00 C ATOM 1652 C HIS A 114 6.264 -2.115 -6.237 1.00 0.00 C ATOM 1653 O HIS A 114 6.846 -3.165 -5.967 1.00 0.00 O ATOM 1654 CB HIS A 114 7.234 -0.953 -4.246 1.00 0.00 C ATOM 1655 CG HIS A 114 8.435 -0.357 -4.915 1.00 0.00 C ATOM 1656 ND1 HIS A 114 8.439 0.907 -5.466 1.00 0.00 N ATOM 1657 CD2 HIS A 114 9.675 -0.860 -5.119 1.00 0.00 C ATOM 1658 CE1 HIS A 114 9.630 1.156 -5.981 1.00 0.00 C ATOM 1659 NE2 HIS A 114 10.399 0.100 -5.784 1.00 0.00 N ATOM 0 H HIS A 114 4.946 -2.155 -3.726 1.00 0.00 H new ATOM 0 HA HIS A 114 5.850 -0.102 -5.651 1.00 0.00 H new ATOM 0 HB2 HIS A 114 6.973 -0.347 -3.379 1.00 0.00 H new ATOM 0 HB3 HIS A 114 7.490 -1.946 -3.876 1.00 0.00 H new ATOM 0 HD2 HIS A 114 10.029 -1.834 -4.816 1.00 0.00 H new ATOM 0 HE1 HIS A 114 9.925 2.068 -6.479 1.00 0.00 H new ATOM 0 HE2 HIS A 114 11.372 0.012 -6.078 1.00 0.00 H new ATOM 1668 N ILE A 115 5.818 -1.826 -7.455 1.00 0.00 N ATOM 1669 CA ILE A 115 5.993 -2.748 -8.571 1.00 0.00 C ATOM 1670 C ILE A 115 7.460 -2.851 -8.974 1.00 0.00 C ATOM 1671 O ILE A 115 8.005 -1.950 -9.612 1.00 0.00 O ATOM 1672 CB ILE A 115 5.165 -2.315 -9.795 1.00 0.00 C ATOM 1673 CG1 ILE A 115 3.681 -2.233 -9.431 1.00 0.00 C ATOM 1674 CG2 ILE A 115 5.380 -3.282 -10.949 1.00 0.00 C ATOM 1675 CD1 ILE A 115 3.080 -3.565 -9.041 1.00 0.00 C ATOM 0 H ILE A 115 5.333 -0.961 -7.694 1.00 0.00 H new ATOM 0 HA ILE A 115 5.642 -3.723 -8.232 1.00 0.00 H new ATOM 0 HB ILE A 115 5.498 -1.326 -10.109 1.00 0.00 H new ATOM 0 HG12 ILE A 115 3.556 -1.532 -8.606 1.00 0.00 H new ATOM 0 HG13 ILE A 115 3.129 -1.829 -10.280 1.00 0.00 H new ATOM 0 HG21 ILE A 115 4.788 -2.962 -11.807 1.00 0.00 H new ATOM 0 HG22 ILE A 115 6.435 -3.295 -11.221 1.00 0.00 H new ATOM 0 HG23 ILE A 115 5.071 -4.283 -10.647 1.00 0.00 H new ATOM 0 HD11 ILE A 115 2.026 -3.431 -8.796 1.00 0.00 H new ATOM 0 HD12 ILE A 115 3.173 -4.264 -9.872 1.00 0.00 H new ATOM 0 HD13 ILE A 115 3.607 -3.962 -8.173 1.00 0.00 H new ATOM 1687 N LYS A 116 8.095 -3.957 -8.599 1.00 0.00 N ATOM 1688 CA LYS A 116 9.498 -4.181 -8.923 1.00 0.00 C ATOM 1689 C LYS A 116 9.647 -4.763 -10.325 1.00 0.00 C ATOM 1690 O LYS A 116 9.569 -5.977 -10.514 1.00 0.00 O ATOM 1691 CB LYS A 116 10.136 -5.122 -7.899 1.00 0.00 C ATOM 1692 CG LYS A 116 9.939 -4.678 -6.459 1.00 0.00 C ATOM 1693 CD LYS A 116 9.931 -5.861 -5.507 1.00 0.00 C ATOM 1694 CE LYS A 116 8.645 -6.664 -5.625 1.00 0.00 C ATOM 1695 NZ LYS A 116 8.664 -7.875 -4.759 1.00 0.00 N ATOM 0 H LYS A 116 7.659 -4.712 -8.070 1.00 0.00 H new ATOM 0 HA LYS A 116 10.009 -3.219 -8.892 1.00 0.00 H new ATOM 0 HB2 LYS A 116 9.715 -6.120 -8.023 1.00 0.00 H new ATOM 0 HB3 LYS A 116 11.204 -5.198 -8.104 1.00 0.00 H new ATOM 0 HG2 LYS A 116 10.735 -3.989 -6.178 1.00 0.00 H new ATOM 0 HG3 LYS A 116 8.999 -4.133 -6.371 1.00 0.00 H new ATOM 0 HD2 LYS A 116 10.784 -6.505 -5.719 1.00 0.00 H new ATOM 0 HD3 LYS A 116 10.047 -5.506 -4.483 1.00 0.00 H new ATOM 0 HE2 LYS A 116 7.798 -6.035 -5.351 1.00 0.00 H new ATOM 0 HE3 LYS A 116 8.498 -6.962 -6.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 7.724 -8.015 -4.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 8.914 -8.707 -5.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 9.367 -7.750 -4.003 1.00 0.00 H new