USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 279 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 NoAdj-H: A 95 HIS HE2 : A 95 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 99 HIS HE2 : A 99 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0.0554 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= -0.0326 USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 SER OG : rot 180:sc= 0.0718 USER MOD Single : A 88 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 SER OG : rot 180:sc= -0.592 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 100 THR OG1 : rot 180:sc= 0 USER MOD Single : A 102 SER OG : rot 180:sc= 0 USER MOD Single : A 105 SER OG : rot 180:sc= 0 USER MOD Single : A 106 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 67 -33.694 9.066 0.707 1.00 0.00 N ATOM 2 CA GLY A 67 -32.839 9.836 -0.176 1.00 0.00 C ATOM 3 C GLY A 67 -31.381 9.784 0.236 1.00 0.00 C ATOM 4 O GLY A 67 -30.794 10.804 0.595 1.00 0.00 O ATOM 0 HA2 GLY A 67 -32.939 9.458 -1.194 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -33.173 10.873 -0.187 1.00 0.00 H new ATOM 8 N SER A 68 -30.796 8.591 0.186 1.00 0.00 N ATOM 9 CA SER A 68 -29.400 8.409 0.563 1.00 0.00 C ATOM 10 C SER A 68 -28.944 6.979 0.286 1.00 0.00 C ATOM 11 O SER A 68 -29.755 6.053 0.254 1.00 0.00 O ATOM 12 CB SER A 68 -29.201 8.742 2.043 1.00 0.00 C ATOM 13 OG SER A 68 -30.291 8.277 2.821 1.00 0.00 O ATOM 0 H SER A 68 -31.267 7.737 -0.112 1.00 0.00 H new ATOM 0 HA SER A 68 -28.796 9.088 -0.039 1.00 0.00 H new ATOM 0 HB2 SER A 68 -28.276 8.289 2.400 1.00 0.00 H new ATOM 0 HB3 SER A 68 -29.096 9.820 2.166 1.00 0.00 H new ATOM 0 HG SER A 68 -30.139 8.500 3.763 1.00 0.00 H new ATOM 19 N SER A 69 -27.642 6.808 0.086 1.00 0.00 N ATOM 20 CA SER A 69 -27.077 5.492 -0.193 1.00 0.00 C ATOM 21 C SER A 69 -27.007 4.652 1.078 1.00 0.00 C ATOM 22 O SER A 69 -27.674 3.625 1.195 1.00 0.00 O ATOM 23 CB SER A 69 -25.682 5.632 -0.804 1.00 0.00 C ATOM 24 OG SER A 69 -24.910 6.589 -0.100 1.00 0.00 O ATOM 0 H SER A 69 -26.958 7.564 0.112 1.00 0.00 H new ATOM 0 HA SER A 69 -27.728 4.987 -0.906 1.00 0.00 H new ATOM 0 HB2 SER A 69 -25.175 4.667 -0.786 1.00 0.00 H new ATOM 0 HB3 SER A 69 -25.768 5.927 -1.850 1.00 0.00 H new ATOM 0 HG SER A 69 -24.022 6.658 -0.509 1.00 0.00 H new ATOM 30 N GLY A 70 -26.192 5.096 2.031 1.00 0.00 N ATOM 31 CA GLY A 70 -26.048 4.374 3.281 1.00 0.00 C ATOM 32 C GLY A 70 -24.835 3.465 3.289 1.00 0.00 C ATOM 33 O GLY A 70 -24.515 2.836 2.280 1.00 0.00 O ATOM 0 H GLY A 70 -25.629 5.943 1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -25.969 5.087 4.102 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -26.944 3.780 3.459 1.00 0.00 H new ATOM 37 N SER A 71 -24.157 3.395 4.430 1.00 0.00 N ATOM 38 CA SER A 71 -22.969 2.560 4.563 1.00 0.00 C ATOM 39 C SER A 71 -22.471 2.550 6.006 1.00 0.00 C ATOM 40 O SER A 71 -23.060 3.184 6.881 1.00 0.00 O ATOM 41 CB SER A 71 -21.862 3.060 3.633 1.00 0.00 C ATOM 42 OG SER A 71 -21.689 4.461 3.753 1.00 0.00 O ATOM 0 H SER A 71 -24.410 3.906 5.276 1.00 0.00 H new ATOM 0 HA SER A 71 -23.237 1.541 4.282 1.00 0.00 H new ATOM 0 HB2 SER A 71 -20.927 2.553 3.871 1.00 0.00 H new ATOM 0 HB3 SER A 71 -22.108 2.808 2.601 1.00 0.00 H new ATOM 0 HG SER A 71 -20.975 4.755 3.150 1.00 0.00 H new ATOM 48 N SER A 72 -21.383 1.826 6.244 1.00 0.00 N ATOM 49 CA SER A 72 -20.807 1.729 7.580 1.00 0.00 C ATOM 50 C SER A 72 -19.435 1.064 7.533 1.00 0.00 C ATOM 51 O SER A 72 -19.142 0.282 6.630 1.00 0.00 O ATOM 52 CB SER A 72 -21.737 0.940 8.504 1.00 0.00 C ATOM 53 OG SER A 72 -21.057 0.516 9.672 1.00 0.00 O ATOM 0 H SER A 72 -20.882 1.298 5.529 1.00 0.00 H new ATOM 0 HA SER A 72 -20.689 2.739 7.972 1.00 0.00 H new ATOM 0 HB2 SER A 72 -22.590 1.559 8.781 1.00 0.00 H new ATOM 0 HB3 SER A 72 -22.131 0.073 7.974 1.00 0.00 H new ATOM 0 HG SER A 72 -21.674 0.016 10.246 1.00 0.00 H new ATOM 59 N GLY A 73 -18.596 1.382 8.515 1.00 0.00 N ATOM 60 CA GLY A 73 -17.264 0.808 8.568 1.00 0.00 C ATOM 61 C GLY A 73 -16.451 1.113 7.326 1.00 0.00 C ATOM 62 O GLY A 73 -16.934 1.777 6.409 1.00 0.00 O ATOM 0 H GLY A 73 -18.815 2.027 9.274 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -16.741 1.192 9.444 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -17.342 -0.272 8.691 1.00 0.00 H new ATOM 66 N GLN A 74 -15.214 0.629 7.296 1.00 0.00 N ATOM 67 CA GLN A 74 -14.332 0.857 6.158 1.00 0.00 C ATOM 68 C GLN A 74 -13.560 -0.411 5.805 1.00 0.00 C ATOM 69 O GLN A 74 -13.487 -1.347 6.601 1.00 0.00 O ATOM 70 CB GLN A 74 -13.355 1.994 6.462 1.00 0.00 C ATOM 71 CG GLN A 74 -14.035 3.334 6.693 1.00 0.00 C ATOM 72 CD GLN A 74 -13.162 4.306 7.462 1.00 0.00 C ATOM 73 OE1 GLN A 74 -11.987 4.488 7.144 1.00 0.00 O ATOM 74 NE2 GLN A 74 -13.735 4.938 8.480 1.00 0.00 N ATOM 0 H GLN A 74 -14.800 0.076 8.047 1.00 0.00 H new ATOM 0 HA GLN A 74 -14.948 1.136 5.303 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -12.772 1.735 7.346 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -12.653 2.090 5.634 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -14.301 3.773 5.731 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -14.965 3.176 7.239 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -14.712 4.756 8.708 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -13.198 5.605 9.034 1.00 0.00 H new ATOM 83 N ARG A 75 -12.987 -0.434 4.606 1.00 0.00 N ATOM 84 CA ARG A 75 -12.222 -1.587 4.147 1.00 0.00 C ATOM 85 C ARG A 75 -10.937 -1.744 4.955 1.00 0.00 C ATOM 86 O ARG A 75 -10.583 -0.876 5.753 1.00 0.00 O ATOM 87 CB ARG A 75 -11.889 -1.446 2.661 1.00 0.00 C ATOM 88 CG ARG A 75 -12.943 -2.042 1.741 1.00 0.00 C ATOM 89 CD ARG A 75 -12.557 -1.888 0.278 1.00 0.00 C ATOM 90 NE ARG A 75 -13.727 -1.853 -0.596 1.00 0.00 N ATOM 91 CZ ARG A 75 -13.676 -2.092 -1.901 1.00 0.00 C ATOM 92 NH1 ARG A 75 -12.520 -2.382 -2.481 1.00 0.00 N ATOM 93 NH2 ARG A 75 -14.784 -2.042 -2.630 1.00 0.00 N ATOM 0 H ARG A 75 -13.038 0.333 3.935 1.00 0.00 H new ATOM 0 HA ARG A 75 -12.833 -2.478 4.292 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -11.767 -0.389 2.423 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -10.932 -1.929 2.464 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -13.076 -3.098 1.974 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -13.901 -1.554 1.919 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -11.981 -0.972 0.150 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -11.910 -2.715 -0.015 1.00 0.00 H new ATOM 0 HE ARG A 75 -14.632 -1.633 -0.181 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -11.666 -2.422 -1.925 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -12.484 -2.565 -3.484 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -15.676 -1.820 -2.188 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -14.744 -2.226 -3.632 1.00 0.00 H new ATOM 107 N VAL A 76 -10.243 -2.857 4.742 1.00 0.00 N ATOM 108 CA VAL A 76 -8.997 -3.128 5.449 1.00 0.00 C ATOM 109 C VAL A 76 -7.962 -2.042 5.175 1.00 0.00 C ATOM 110 O VAL A 76 -7.930 -1.460 4.091 1.00 0.00 O ATOM 111 CB VAL A 76 -8.409 -4.494 5.048 1.00 0.00 C ATOM 112 CG1 VAL A 76 -9.387 -5.613 5.373 1.00 0.00 C ATOM 113 CG2 VAL A 76 -8.047 -4.504 3.570 1.00 0.00 C ATOM 0 H VAL A 76 -10.522 -3.586 4.085 1.00 0.00 H new ATOM 0 HA VAL A 76 -9.234 -3.141 6.513 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.499 -4.661 5.623 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -8.954 -6.570 5.083 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -9.592 -5.617 6.443 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.316 -5.454 4.826 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -7.633 -5.476 3.303 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -8.941 -4.315 2.975 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.308 -3.728 3.371 1.00 0.00 H new ATOM 123 N TYR A 77 -7.119 -1.773 6.165 1.00 0.00 N ATOM 124 CA TYR A 77 -6.083 -0.755 6.033 1.00 0.00 C ATOM 125 C TYR A 77 -4.941 -1.252 5.152 1.00 0.00 C ATOM 126 O TYR A 77 -3.983 -1.851 5.639 1.00 0.00 O ATOM 127 CB TYR A 77 -5.546 -0.362 7.410 1.00 0.00 C ATOM 128 CG TYR A 77 -6.321 0.760 8.064 1.00 0.00 C ATOM 129 CD1 TYR A 77 -7.711 0.758 8.072 1.00 0.00 C ATOM 130 CD2 TYR A 77 -5.664 1.820 8.675 1.00 0.00 C ATOM 131 CE1 TYR A 77 -8.423 1.781 8.668 1.00 0.00 C ATOM 132 CE2 TYR A 77 -6.368 2.847 9.275 1.00 0.00 C ATOM 133 CZ TYR A 77 -7.747 2.823 9.268 1.00 0.00 C ATOM 134 OH TYR A 77 -8.452 3.843 9.864 1.00 0.00 O ATOM 0 H TYR A 77 -7.132 -2.246 7.069 1.00 0.00 H new ATOM 0 HA TYR A 77 -6.528 0.121 5.561 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -5.567 -1.235 8.062 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -4.502 -0.063 7.312 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -8.243 -0.057 7.604 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.584 1.842 8.681 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -9.503 1.765 8.664 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.841 3.664 9.747 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.826 4.497 10.240 1.00 0.00 H new ATOM 144 N GLU A 78 -5.051 -0.997 3.852 1.00 0.00 N ATOM 145 CA GLU A 78 -4.027 -1.417 2.902 1.00 0.00 C ATOM 146 C GLU A 78 -3.096 -0.259 2.556 1.00 0.00 C ATOM 147 O GLU A 78 -3.492 0.906 2.605 1.00 0.00 O ATOM 148 CB GLU A 78 -4.676 -1.963 1.628 1.00 0.00 C ATOM 149 CG GLU A 78 -3.825 -2.993 0.905 1.00 0.00 C ATOM 150 CD GLU A 78 -4.316 -3.272 -0.503 1.00 0.00 C ATOM 151 OE1 GLU A 78 -5.347 -3.963 -0.645 1.00 0.00 O ATOM 152 OE2 GLU A 78 -3.671 -2.799 -1.461 1.00 0.00 O ATOM 0 H GLU A 78 -5.838 -0.502 3.433 1.00 0.00 H new ATOM 0 HA GLU A 78 -3.437 -2.206 3.368 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -5.636 -2.412 1.883 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -4.881 -1.134 0.951 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -2.794 -2.642 0.863 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -3.823 -3.922 1.476 1.00 0.00 H new ATOM 159 N CYS A 79 -1.857 -0.588 2.208 1.00 0.00 N ATOM 160 CA CYS A 79 -0.868 0.424 1.855 1.00 0.00 C ATOM 161 C CYS A 79 -1.049 0.881 0.410 1.00 0.00 C ATOM 162 O CYS A 79 -1.168 0.061 -0.500 1.00 0.00 O ATOM 163 CB CYS A 79 0.546 -0.125 2.054 1.00 0.00 C ATOM 164 SG CYS A 79 1.853 1.143 1.982 1.00 0.00 S ATOM 0 H CYS A 79 -1.513 -1.547 2.163 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.013 1.283 2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.596 -0.629 3.019 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.743 -0.878 1.291 1.00 0.00 H new ATOM 169 N GLN A 80 -1.069 2.195 0.209 1.00 0.00 N ATOM 170 CA GLN A 80 -1.236 2.761 -1.124 1.00 0.00 C ATOM 171 C GLN A 80 0.102 3.226 -1.690 1.00 0.00 C ATOM 172 O GLN A 80 0.158 4.169 -2.478 1.00 0.00 O ATOM 173 CB GLN A 80 -2.221 3.930 -1.085 1.00 0.00 C ATOM 174 CG GLN A 80 -3.478 3.640 -0.280 1.00 0.00 C ATOM 175 CD GLN A 80 -4.619 4.577 -0.623 1.00 0.00 C ATOM 176 OE1 GLN A 80 -4.442 5.795 -0.680 1.00 0.00 O ATOM 177 NE2 GLN A 80 -5.799 4.014 -0.853 1.00 0.00 N ATOM 0 H GLN A 80 -0.972 2.887 0.952 1.00 0.00 H new ATOM 0 HA GLN A 80 -1.634 1.982 -1.775 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -1.721 4.801 -0.662 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -2.505 4.190 -2.105 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -3.791 2.611 -0.460 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -3.252 3.723 0.783 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -5.901 3.001 -0.795 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -6.604 4.595 -1.088 1.00 0.00 H new ATOM 186 N GLU A 81 1.176 2.558 -1.281 1.00 0.00 N ATOM 187 CA GLU A 81 2.514 2.905 -1.746 1.00 0.00 C ATOM 188 C GLU A 81 3.232 1.679 -2.302 1.00 0.00 C ATOM 189 O GLU A 81 3.824 1.728 -3.381 1.00 0.00 O ATOM 190 CB GLU A 81 3.332 3.516 -0.607 1.00 0.00 C ATOM 191 CG GLU A 81 2.923 4.937 -0.257 1.00 0.00 C ATOM 192 CD GLU A 81 1.535 5.012 0.349 1.00 0.00 C ATOM 193 OE1 GLU A 81 1.156 4.073 1.080 1.00 0.00 O ATOM 194 OE2 GLU A 81 0.828 6.008 0.092 1.00 0.00 O ATOM 0 H GLU A 81 1.146 1.774 -0.629 1.00 0.00 H new ATOM 0 HA GLU A 81 2.413 3.639 -2.545 1.00 0.00 H new ATOM 0 HB2 GLU A 81 3.230 2.889 0.279 1.00 0.00 H new ATOM 0 HB3 GLU A 81 4.386 3.508 -0.884 1.00 0.00 H new ATOM 0 HG2 GLU A 81 3.645 5.357 0.444 1.00 0.00 H new ATOM 0 HG3 GLU A 81 2.957 5.553 -1.156 1.00 0.00 H new ATOM 201 N CYS A 82 3.175 0.580 -1.558 1.00 0.00 N ATOM 202 CA CYS A 82 3.820 -0.660 -1.974 1.00 0.00 C ATOM 203 C CYS A 82 2.788 -1.761 -2.200 1.00 0.00 C ATOM 204 O CYS A 82 3.012 -2.687 -2.978 1.00 0.00 O ATOM 205 CB CYS A 82 4.837 -1.108 -0.922 1.00 0.00 C ATOM 206 SG CYS A 82 4.090 -1.679 0.638 1.00 0.00 S ATOM 0 H CYS A 82 2.689 0.522 -0.663 1.00 0.00 H new ATOM 0 HA CYS A 82 4.338 -0.473 -2.915 1.00 0.00 H new ATOM 0 HB2 CYS A 82 5.444 -1.913 -1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 82 5.511 -0.279 -0.708 1.00 0.00 H new ATOM 211 N GLY A 83 1.654 -1.651 -1.514 1.00 0.00 N ATOM 212 CA GLY A 83 0.603 -2.643 -1.654 1.00 0.00 C ATOM 213 C GLY A 83 0.695 -3.736 -0.608 1.00 0.00 C ATOM 214 O GLY A 83 1.204 -4.824 -0.878 1.00 0.00 O ATOM 0 H GLY A 83 1.444 -0.893 -0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -0.368 -2.153 -1.578 1.00 0.00 H new ATOM 0 HA3 GLY A 83 0.658 -3.089 -2.647 1.00 0.00 H new ATOM 218 N LYS A 84 0.202 -3.447 0.591 1.00 0.00 N ATOM 219 CA LYS A 84 0.230 -4.413 1.683 1.00 0.00 C ATOM 220 C LYS A 84 -0.971 -4.226 2.606 1.00 0.00 C ATOM 221 O LYS A 84 -1.236 -3.121 3.079 1.00 0.00 O ATOM 222 CB LYS A 84 1.527 -4.272 2.483 1.00 0.00 C ATOM 223 CG LYS A 84 2.720 -4.951 1.832 1.00 0.00 C ATOM 224 CD LYS A 84 3.961 -4.853 2.703 1.00 0.00 C ATOM 225 CE LYS A 84 5.078 -5.745 2.182 1.00 0.00 C ATOM 226 NZ LYS A 84 6.348 -5.537 2.931 1.00 0.00 N ATOM 0 H LYS A 84 -0.222 -2.551 0.832 1.00 0.00 H new ATOM 0 HA LYS A 84 0.183 -5.413 1.251 1.00 0.00 H new ATOM 0 HB2 LYS A 84 1.749 -3.213 2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 84 1.378 -4.693 3.478 1.00 0.00 H new ATOM 0 HG2 LYS A 84 2.487 -5.999 1.646 1.00 0.00 H new ATOM 0 HG3 LYS A 84 2.917 -4.492 0.863 1.00 0.00 H new ATOM 0 HD2 LYS A 84 4.304 -3.819 2.735 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.713 -5.138 3.725 1.00 0.00 H new ATOM 0 HE2 LYS A 84 4.776 -6.789 2.262 1.00 0.00 H new ATOM 0 HE3 LYS A 84 5.243 -5.541 1.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 7.084 -6.163 2.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 6.650 -4.547 2.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 6.198 -5.756 3.936 1.00 0.00 H new ATOM 240 N SER A 85 -1.692 -5.314 2.858 1.00 0.00 N ATOM 241 CA SER A 85 -2.866 -5.269 3.722 1.00 0.00 C ATOM 242 C SER A 85 -2.463 -5.353 5.191 1.00 0.00 C ATOM 243 O SER A 85 -1.472 -5.996 5.538 1.00 0.00 O ATOM 244 CB SER A 85 -3.823 -6.412 3.377 1.00 0.00 C ATOM 245 OG SER A 85 -3.110 -7.587 3.031 1.00 0.00 O ATOM 0 H SER A 85 -1.484 -6.237 2.476 1.00 0.00 H new ATOM 0 HA SER A 85 -3.373 -4.318 3.556 1.00 0.00 H new ATOM 0 HB2 SER A 85 -4.474 -6.615 4.228 1.00 0.00 H new ATOM 0 HB3 SER A 85 -4.465 -6.115 2.548 1.00 0.00 H new ATOM 0 HG SER A 85 -3.744 -8.303 2.817 1.00 0.00 H new ATOM 251 N PHE A 86 -3.238 -4.699 6.049 1.00 0.00 N ATOM 252 CA PHE A 86 -2.963 -4.699 7.481 1.00 0.00 C ATOM 253 C PHE A 86 -4.254 -4.826 8.283 1.00 0.00 C ATOM 254 O PHE A 86 -5.057 -3.894 8.339 1.00 0.00 O ATOM 255 CB PHE A 86 -2.225 -3.418 7.879 1.00 0.00 C ATOM 256 CG PHE A 86 -0.881 -3.273 7.225 1.00 0.00 C ATOM 257 CD1 PHE A 86 -0.762 -2.672 5.982 1.00 0.00 C ATOM 258 CD2 PHE A 86 0.264 -3.736 7.853 1.00 0.00 C ATOM 259 CE1 PHE A 86 0.473 -2.538 5.378 1.00 0.00 C ATOM 260 CE2 PHE A 86 1.502 -3.603 7.254 1.00 0.00 C ATOM 261 CZ PHE A 86 1.607 -3.003 6.015 1.00 0.00 C ATOM 0 H PHE A 86 -4.062 -4.162 5.778 1.00 0.00 H new ATOM 0 HA PHE A 86 -2.332 -5.559 7.705 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.841 -2.557 7.619 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -2.097 -3.403 8.961 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -1.645 -2.304 5.480 1.00 0.00 H new ATOM 0 HD2 PHE A 86 0.188 -4.206 8.822 1.00 0.00 H new ATOM 0 HE1 PHE A 86 0.552 -2.070 4.408 1.00 0.00 H new ATOM 0 HE2 PHE A 86 2.387 -3.968 7.755 1.00 0.00 H new ATOM 0 HZ PHE A 86 2.574 -2.897 5.545 1.00 0.00 H new ATOM 271 N ARG A 87 -4.447 -5.985 8.904 1.00 0.00 N ATOM 272 CA ARG A 87 -5.641 -6.235 9.702 1.00 0.00 C ATOM 273 C ARG A 87 -5.852 -5.126 10.727 1.00 0.00 C ATOM 274 O ARG A 87 -6.979 -4.689 10.960 1.00 0.00 O ATOM 275 CB ARG A 87 -5.532 -7.586 10.411 1.00 0.00 C ATOM 276 CG ARG A 87 -6.877 -8.233 10.699 1.00 0.00 C ATOM 277 CD ARG A 87 -6.768 -9.283 11.794 1.00 0.00 C ATOM 278 NE ARG A 87 -7.962 -10.121 11.870 1.00 0.00 N ATOM 279 CZ ARG A 87 -8.114 -11.104 12.750 1.00 0.00 C ATOM 280 NH1 ARG A 87 -7.154 -11.371 13.624 1.00 0.00 N ATOM 281 NH2 ARG A 87 -9.230 -11.823 12.757 1.00 0.00 N ATOM 0 H ARG A 87 -3.792 -6.766 8.870 1.00 0.00 H new ATOM 0 HA ARG A 87 -6.499 -6.253 9.030 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -4.937 -8.262 9.797 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -4.994 -7.452 11.350 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -7.593 -7.468 10.997 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -7.263 -8.693 9.789 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -5.896 -9.910 11.609 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -6.609 -8.791 12.753 1.00 0.00 H new ATOM 0 HE ARG A 87 -8.720 -9.941 11.212 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -6.295 -10.821 13.622 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -7.274 -12.127 14.298 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -9.971 -11.621 12.086 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -9.346 -12.578 13.433 1.00 0.00 H new ATOM 295 N GLN A 88 -4.760 -4.675 11.337 1.00 0.00 N ATOM 296 CA GLN A 88 -4.827 -3.618 12.339 1.00 0.00 C ATOM 297 C GLN A 88 -4.618 -2.249 11.700 1.00 0.00 C ATOM 298 O GLN A 88 -3.910 -2.119 10.701 1.00 0.00 O ATOM 299 CB GLN A 88 -3.778 -3.851 13.428 1.00 0.00 C ATOM 300 CG GLN A 88 -3.805 -5.256 14.007 1.00 0.00 C ATOM 301 CD GLN A 88 -5.059 -5.531 14.814 1.00 0.00 C ATOM 302 OE1 GLN A 88 -5.626 -4.627 15.428 1.00 0.00 O ATOM 303 NE2 GLN A 88 -5.498 -6.784 14.817 1.00 0.00 N ATOM 0 H GLN A 88 -3.819 -5.025 11.155 1.00 0.00 H new ATOM 0 HA GLN A 88 -5.819 -3.641 12.790 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -2.788 -3.656 13.015 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -3.935 -3.132 14.232 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -3.733 -5.981 13.196 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -2.930 -5.400 14.641 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -4.996 -7.501 14.294 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -6.337 -7.029 15.343 1.00 0.00 H new ATOM 312 N LYS A 89 -5.240 -1.229 12.282 1.00 0.00 N ATOM 313 CA LYS A 89 -5.122 0.131 11.771 1.00 0.00 C ATOM 314 C LYS A 89 -3.733 0.698 12.046 1.00 0.00 C ATOM 315 O LYS A 89 -3.058 1.181 11.137 1.00 0.00 O ATOM 316 CB LYS A 89 -6.186 1.030 12.405 1.00 0.00 C ATOM 317 CG LYS A 89 -7.609 0.595 12.103 1.00 0.00 C ATOM 318 CD LYS A 89 -8.624 1.455 12.838 1.00 0.00 C ATOM 319 CE LYS A 89 -8.531 1.262 14.344 1.00 0.00 C ATOM 320 NZ LYS A 89 -9.748 1.760 15.043 1.00 0.00 N ATOM 0 H LYS A 89 -5.831 -1.319 13.108 1.00 0.00 H new ATOM 0 HA LYS A 89 -5.275 0.101 10.692 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.041 1.044 13.485 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -6.044 2.051 12.051 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.789 0.656 11.030 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.740 -0.449 12.389 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -8.458 2.504 12.594 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -9.629 1.204 12.499 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -8.392 0.204 14.567 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -7.654 1.786 14.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -9.646 1.611 16.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -9.867 2.775 14.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -10.582 1.242 14.699 1.00 0.00 H new ATOM 334 N GLY A 90 -3.311 0.634 13.305 1.00 0.00 N ATOM 335 CA GLY A 90 -2.004 1.143 13.676 1.00 0.00 C ATOM 336 C GLY A 90 -0.879 0.446 12.936 1.00 0.00 C ATOM 337 O GLY A 90 0.167 1.042 12.681 1.00 0.00 O ATOM 0 H GLY A 90 -3.851 0.239 14.075 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -1.962 2.213 13.470 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -1.860 1.019 14.749 1.00 0.00 H new ATOM 341 N SER A 91 -1.094 -0.819 12.592 1.00 0.00 N ATOM 342 CA SER A 91 -0.087 -1.600 11.881 1.00 0.00 C ATOM 343 C SER A 91 0.361 -0.881 10.612 1.00 0.00 C ATOM 344 O SER A 91 1.556 -0.781 10.331 1.00 0.00 O ATOM 345 CB SER A 91 -0.638 -2.983 11.530 1.00 0.00 C ATOM 346 OG SER A 91 -0.520 -3.873 12.627 1.00 0.00 O ATOM 0 H SER A 91 -1.956 -1.326 12.794 1.00 0.00 H new ATOM 0 HA SER A 91 0.776 -1.717 12.536 1.00 0.00 H new ATOM 0 HB2 SER A 91 -1.685 -2.897 11.238 1.00 0.00 H new ATOM 0 HB3 SER A 91 -0.100 -3.385 10.672 1.00 0.00 H new ATOM 0 HG SER A 91 -0.881 -4.749 12.378 1.00 0.00 H new ATOM 352 N LEU A 92 -0.605 -0.383 9.849 1.00 0.00 N ATOM 353 CA LEU A 92 -0.312 0.327 8.609 1.00 0.00 C ATOM 354 C LEU A 92 0.356 1.668 8.895 1.00 0.00 C ATOM 355 O LEU A 92 1.280 2.077 8.190 1.00 0.00 O ATOM 356 CB LEU A 92 -1.596 0.544 7.807 1.00 0.00 C ATOM 357 CG LEU A 92 -1.498 1.523 6.636 1.00 0.00 C ATOM 358 CD1 LEU A 92 -0.527 1.005 5.587 1.00 0.00 C ATOM 359 CD2 LEU A 92 -2.871 1.761 6.024 1.00 0.00 C ATOM 0 H LEU A 92 -1.599 -0.458 10.067 1.00 0.00 H new ATOM 0 HA LEU A 92 0.376 -0.283 8.023 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -1.927 -0.420 7.422 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.370 0.899 8.487 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.120 2.474 7.012 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.470 1.715 4.762 1.00 0.00 H new ATOM 0 HD12 LEU A 92 0.461 0.887 6.032 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -0.874 0.042 5.214 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -2.782 2.460 5.192 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -3.277 0.816 5.662 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -3.538 2.177 6.778 1.00 0.00 H new ATOM 371 N THR A 93 -0.116 2.350 9.934 1.00 0.00 N ATOM 372 CA THR A 93 0.435 3.644 10.314 1.00 0.00 C ATOM 373 C THR A 93 1.932 3.546 10.586 1.00 0.00 C ATOM 374 O THR A 93 2.703 4.425 10.198 1.00 0.00 O ATOM 375 CB THR A 93 -0.266 4.209 11.564 1.00 0.00 C ATOM 376 OG1 THR A 93 -1.669 4.351 11.316 1.00 0.00 O ATOM 377 CG2 THR A 93 0.324 5.555 11.953 1.00 0.00 C ATOM 0 H THR A 93 -0.880 2.027 10.528 1.00 0.00 H new ATOM 0 HA THR A 93 0.264 4.318 9.475 1.00 0.00 H new ATOM 0 HB THR A 93 -0.112 3.511 12.387 1.00 0.00 H new ATOM 0 HG1 THR A 93 -2.108 4.709 12.116 1.00 0.00 H new ATOM 0 HG21 THR A 93 -0.187 5.934 12.838 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.386 5.438 12.169 1.00 0.00 H new ATOM 0 HG23 THR A 93 0.197 6.259 11.131 1.00 0.00 H new ATOM 385 N LEU A 94 2.338 2.472 11.254 1.00 0.00 N ATOM 386 CA LEU A 94 3.744 2.258 11.577 1.00 0.00 C ATOM 387 C LEU A 94 4.541 1.895 10.328 1.00 0.00 C ATOM 388 O LEU A 94 5.730 2.197 10.228 1.00 0.00 O ATOM 389 CB LEU A 94 3.885 1.152 12.624 1.00 0.00 C ATOM 390 CG LEU A 94 3.850 1.603 14.085 1.00 0.00 C ATOM 391 CD1 LEU A 94 3.701 0.405 15.010 1.00 0.00 C ATOM 392 CD2 LEU A 94 5.104 2.393 14.430 1.00 0.00 C ATOM 0 H LEU A 94 1.713 1.736 11.583 1.00 0.00 H new ATOM 0 HA LEU A 94 4.143 3.188 11.983 1.00 0.00 H new ATOM 0 HB2 LEU A 94 3.085 0.428 12.469 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.826 0.630 12.448 1.00 0.00 H new ATOM 0 HG LEU A 94 2.986 2.253 14.224 1.00 0.00 H new ATOM 0 HD11 LEU A 94 3.678 0.745 16.045 1.00 0.00 H new ATOM 0 HD12 LEU A 94 2.774 -0.119 14.780 1.00 0.00 H new ATOM 0 HD13 LEU A 94 4.545 -0.271 14.869 1.00 0.00 H new ATOM 0 HD21 LEU A 94 5.062 2.706 15.473 1.00 0.00 H new ATOM 0 HD22 LEU A 94 5.983 1.767 14.274 1.00 0.00 H new ATOM 0 HD23 LEU A 94 5.167 3.273 13.790 1.00 0.00 H new ATOM 404 N HIS A 95 3.877 1.247 9.376 1.00 0.00 N ATOM 405 CA HIS A 95 4.523 0.845 8.132 1.00 0.00 C ATOM 406 C HIS A 95 4.896 2.065 7.295 1.00 0.00 C ATOM 407 O HIS A 95 5.855 2.030 6.525 1.00 0.00 O ATOM 408 CB HIS A 95 3.603 -0.076 7.329 1.00 0.00 C ATOM 409 CG HIS A 95 4.115 -0.386 5.957 1.00 0.00 C ATOM 410 ND1 HIS A 95 5.160 -1.255 5.721 1.00 0.00 N ATOM 411 CD2 HIS A 95 3.718 0.061 4.742 1.00 0.00 C ATOM 412 CE1 HIS A 95 5.385 -1.327 4.422 1.00 0.00 C ATOM 413 NE2 HIS A 95 4.523 -0.539 3.805 1.00 0.00 N ATOM 0 H HIS A 95 2.892 0.989 9.442 1.00 0.00 H new ATOM 0 HA HIS A 95 5.436 0.305 8.384 1.00 0.00 H new ATOM 0 HB2 HIS A 95 3.468 -1.009 7.877 1.00 0.00 H new ATOM 0 HB3 HIS A 95 2.621 0.389 7.245 1.00 0.00 H new ATOM 0 HD1 HIS A 95 5.678 -1.763 6.438 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.918 0.759 4.546 1.00 0.00 H new ATOM 0 HE1 HIS A 95 6.145 -1.928 3.945 1.00 0.00 H new ATOM 421 N GLU A 96 4.131 3.141 7.451 1.00 0.00 N ATOM 422 CA GLU A 96 4.382 4.370 6.708 1.00 0.00 C ATOM 423 C GLU A 96 5.775 4.915 7.012 1.00 0.00 C ATOM 424 O GLU A 96 6.329 5.695 6.238 1.00 0.00 O ATOM 425 CB GLU A 96 3.325 5.423 7.050 1.00 0.00 C ATOM 426 CG GLU A 96 1.928 5.059 6.576 1.00 0.00 C ATOM 427 CD GLU A 96 0.936 6.190 6.761 1.00 0.00 C ATOM 428 OE1 GLU A 96 1.373 7.358 6.833 1.00 0.00 O ATOM 429 OE2 GLU A 96 -0.279 5.908 6.832 1.00 0.00 O ATOM 0 H GLU A 96 3.333 3.186 8.085 1.00 0.00 H new ATOM 0 HA GLU A 96 4.325 4.140 5.644 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.306 5.570 8.130 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.615 6.375 6.604 1.00 0.00 H new ATOM 0 HG2 GLU A 96 1.966 4.783 5.522 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.580 4.182 7.122 1.00 0.00 H new ATOM 436 N ARG A 97 6.333 4.497 8.143 1.00 0.00 N ATOM 437 CA ARG A 97 7.660 4.943 8.550 1.00 0.00 C ATOM 438 C ARG A 97 8.672 4.736 7.427 1.00 0.00 C ATOM 439 O ARG A 97 9.354 5.674 7.012 1.00 0.00 O ATOM 440 CB ARG A 97 8.112 4.192 9.803 1.00 0.00 C ATOM 441 CG ARG A 97 7.472 4.702 11.084 1.00 0.00 C ATOM 442 CD ARG A 97 7.805 3.807 12.268 1.00 0.00 C ATOM 443 NE ARG A 97 9.200 3.938 12.677 1.00 0.00 N ATOM 444 CZ ARG A 97 9.718 3.320 13.733 1.00 0.00 C ATOM 445 NH1 ARG A 97 8.958 2.533 14.483 1.00 0.00 N ATOM 446 NH2 ARG A 97 10.997 3.489 14.042 1.00 0.00 N ATOM 0 H ARG A 97 5.887 3.850 8.794 1.00 0.00 H new ATOM 0 HA ARG A 97 7.604 6.008 8.774 1.00 0.00 H new ATOM 0 HB2 ARG A 97 7.878 3.134 9.686 1.00 0.00 H new ATOM 0 HB3 ARG A 97 9.196 4.271 9.892 1.00 0.00 H new ATOM 0 HG2 ARG A 97 7.816 5.716 11.285 1.00 0.00 H new ATOM 0 HG3 ARG A 97 6.391 4.752 10.957 1.00 0.00 H new ATOM 0 HD2 ARG A 97 7.156 4.059 13.107 1.00 0.00 H new ATOM 0 HD3 ARG A 97 7.600 2.769 12.007 1.00 0.00 H new ATOM 0 HE ARG A 97 9.811 4.537 12.122 1.00 0.00 H new ATOM 0 HH11 ARG A 97 7.974 2.401 14.249 1.00 0.00 H new ATOM 0 HH12 ARG A 97 9.358 2.060 15.293 1.00 0.00 H new ATOM 0 HH21 ARG A 97 11.585 4.094 13.469 1.00 0.00 H new ATOM 0 HH22 ARG A 97 11.393 3.014 14.853 1.00 0.00 H new ATOM 460 N ILE A 98 8.764 3.504 6.940 1.00 0.00 N ATOM 461 CA ILE A 98 9.691 3.174 5.865 1.00 0.00 C ATOM 462 C ILE A 98 9.335 3.920 4.584 1.00 0.00 C ATOM 463 O ILE A 98 10.166 4.067 3.687 1.00 0.00 O ATOM 464 CB ILE A 98 9.706 1.661 5.578 1.00 0.00 C ATOM 465 CG1 ILE A 98 8.300 1.173 5.226 1.00 0.00 C ATOM 466 CG2 ILE A 98 10.252 0.900 6.777 1.00 0.00 C ATOM 467 CD1 ILE A 98 8.288 0.006 4.263 1.00 0.00 C ATOM 0 H ILE A 98 8.207 2.717 7.273 1.00 0.00 H new ATOM 0 HA ILE A 98 10.682 3.481 6.198 1.00 0.00 H new ATOM 0 HB ILE A 98 10.359 1.474 4.726 1.00 0.00 H new ATOM 0 HG12 ILE A 98 7.785 0.883 6.142 1.00 0.00 H new ATOM 0 HG13 ILE A 98 7.736 1.998 4.791 1.00 0.00 H new ATOM 0 HG21 ILE A 98 10.256 -0.168 6.559 1.00 0.00 H new ATOM 0 HG22 ILE A 98 11.269 1.232 6.986 1.00 0.00 H new ATOM 0 HG23 ILE A 98 9.622 1.090 7.646 1.00 0.00 H new ATOM 0 HD11 ILE A 98 7.258 -0.287 4.059 1.00 0.00 H new ATOM 0 HD12 ILE A 98 8.774 0.298 3.332 1.00 0.00 H new ATOM 0 HD13 ILE A 98 8.823 -0.835 4.704 1.00 0.00 H new ATOM 479 N HIS A 99 8.094 4.390 4.505 1.00 0.00 N ATOM 480 CA HIS A 99 7.628 5.124 3.333 1.00 0.00 C ATOM 481 C HIS A 99 7.791 6.627 3.534 1.00 0.00 C ATOM 482 O HIS A 99 6.857 7.315 3.949 1.00 0.00 O ATOM 483 CB HIS A 99 6.163 4.792 3.047 1.00 0.00 C ATOM 484 CG HIS A 99 5.972 3.485 2.341 1.00 0.00 C ATOM 485 ND1 HIS A 99 6.903 2.956 1.471 1.00 0.00 N ATOM 486 CD2 HIS A 99 4.950 2.598 2.380 1.00 0.00 C ATOM 487 CE1 HIS A 99 6.461 1.802 1.005 1.00 0.00 C ATOM 488 NE2 HIS A 99 5.278 1.561 1.541 1.00 0.00 N ATOM 0 H HIS A 99 7.393 4.276 5.238 1.00 0.00 H new ATOM 0 HA HIS A 99 8.235 4.821 2.480 1.00 0.00 H new ATOM 0 HB2 HIS A 99 5.613 4.771 3.988 1.00 0.00 H new ATOM 0 HB3 HIS A 99 5.730 5.589 2.443 1.00 0.00 H new ATOM 0 HD1 HIS A 99 7.794 3.389 1.226 1.00 0.00 H new ATOM 0 HD2 HIS A 99 4.045 2.689 2.962 1.00 0.00 H new ATOM 0 HE1 HIS A 99 6.979 1.164 0.305 1.00 0.00 H new ATOM 496 N THR A 100 8.984 7.133 3.236 1.00 0.00 N ATOM 497 CA THR A 100 9.270 8.555 3.384 1.00 0.00 C ATOM 498 C THR A 100 8.568 9.373 2.306 1.00 0.00 C ATOM 499 O THR A 100 8.684 9.079 1.117 1.00 0.00 O ATOM 500 CB THR A 100 10.784 8.833 3.320 1.00 0.00 C ATOM 501 OG1 THR A 100 11.489 7.894 4.139 1.00 0.00 O ATOM 502 CG2 THR A 100 11.094 10.249 3.781 1.00 0.00 C ATOM 0 H THR A 100 9.768 6.579 2.891 1.00 0.00 H new ATOM 0 HA THR A 100 8.894 8.852 4.363 1.00 0.00 H new ATOM 0 HB THR A 100 11.108 8.726 2.285 1.00 0.00 H new ATOM 0 HG1 THR A 100 12.451 8.076 4.092 1.00 0.00 H new ATOM 0 HG21 THR A 100 12.169 10.422 3.727 1.00 0.00 H new ATOM 0 HG22 THR A 100 10.579 10.962 3.137 1.00 0.00 H new ATOM 0 HG23 THR A 100 10.757 10.379 4.809 1.00 0.00 H new ATOM 510 N GLY A 101 7.840 10.401 2.730 1.00 0.00 N ATOM 511 CA GLY A 101 7.131 11.247 1.787 1.00 0.00 C ATOM 512 C GLY A 101 5.642 10.967 1.765 1.00 0.00 C ATOM 513 O GLY A 101 5.201 9.954 1.220 1.00 0.00 O ATOM 0 H GLY A 101 7.728 10.663 3.709 1.00 0.00 H new ATOM 0 HA2 GLY A 101 7.297 12.293 2.045 1.00 0.00 H new ATOM 0 HA3 GLY A 101 7.541 11.096 0.788 1.00 0.00 H new ATOM 517 N SER A 102 4.863 11.865 2.360 1.00 0.00 N ATOM 518 CA SER A 102 3.414 11.707 2.411 1.00 0.00 C ATOM 519 C SER A 102 2.726 12.708 1.487 1.00 0.00 C ATOM 520 O SER A 102 2.681 13.903 1.772 1.00 0.00 O ATOM 521 CB SER A 102 2.910 11.888 3.844 1.00 0.00 C ATOM 522 OG SER A 102 1.501 11.760 3.908 1.00 0.00 O ATOM 0 H SER A 102 5.211 12.710 2.814 1.00 0.00 H new ATOM 0 HA SER A 102 3.171 10.700 2.073 1.00 0.00 H new ATOM 0 HB2 SER A 102 3.376 11.146 4.493 1.00 0.00 H new ATOM 0 HB3 SER A 102 3.207 12.869 4.216 1.00 0.00 H new ATOM 0 HG SER A 102 1.204 11.878 4.834 1.00 0.00 H new ATOM 528 N GLY A 103 2.190 12.208 0.377 1.00 0.00 N ATOM 529 CA GLY A 103 1.512 13.070 -0.572 1.00 0.00 C ATOM 530 C GLY A 103 0.003 12.955 -0.484 1.00 0.00 C ATOM 531 O GLY A 103 -0.538 12.208 0.331 1.00 0.00 O ATOM 0 H GLY A 103 2.214 11.221 0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 103 1.806 14.104 -0.393 1.00 0.00 H new ATOM 0 HA3 GLY A 103 1.834 12.818 -1.582 1.00 0.00 H new ATOM 535 N PRO A 104 -0.703 13.709 -1.340 1.00 0.00 N ATOM 536 CA PRO A 104 -2.169 13.706 -1.374 1.00 0.00 C ATOM 537 C PRO A 104 -2.733 12.396 -1.911 1.00 0.00 C ATOM 538 O PRO A 104 -2.048 11.657 -2.619 1.00 0.00 O ATOM 539 CB PRO A 104 -2.503 14.861 -2.322 1.00 0.00 C ATOM 540 CG PRO A 104 -1.304 14.994 -3.196 1.00 0.00 C ATOM 541 CD PRO A 104 -0.125 14.623 -2.340 1.00 0.00 C ATOM 0 HA PRO A 104 -2.601 13.814 -0.379 1.00 0.00 H new ATOM 0 HB2 PRO A 104 -3.397 14.647 -2.907 1.00 0.00 H new ATOM 0 HB3 PRO A 104 -2.695 15.782 -1.771 1.00 0.00 H new ATOM 0 HG2 PRO A 104 -1.378 14.338 -4.063 1.00 0.00 H new ATOM 0 HG3 PRO A 104 -1.207 16.012 -3.574 1.00 0.00 H new ATOM 0 HD2 PRO A 104 0.658 14.138 -2.923 1.00 0.00 H new ATOM 0 HD3 PRO A 104 0.323 15.499 -1.872 1.00 0.00 H new ATOM 549 N SER A 105 -3.987 12.113 -1.571 1.00 0.00 N ATOM 550 CA SER A 105 -4.642 10.889 -2.017 1.00 0.00 C ATOM 551 C SER A 105 -5.394 11.120 -3.324 1.00 0.00 C ATOM 552 O SER A 105 -5.439 10.247 -4.190 1.00 0.00 O ATOM 553 CB SER A 105 -5.607 10.382 -0.943 1.00 0.00 C ATOM 554 OG SER A 105 -6.514 9.434 -1.478 1.00 0.00 O ATOM 0 H SER A 105 -4.569 12.715 -0.988 1.00 0.00 H new ATOM 0 HA SER A 105 -3.873 10.136 -2.189 1.00 0.00 H new ATOM 0 HB2 SER A 105 -5.043 9.930 -0.127 1.00 0.00 H new ATOM 0 HB3 SER A 105 -6.160 11.221 -0.521 1.00 0.00 H new ATOM 0 HG SER A 105 -7.118 9.125 -0.771 1.00 0.00 H new ATOM 560 N SER A 106 -5.984 12.304 -3.458 1.00 0.00 N ATOM 561 CA SER A 106 -6.738 12.650 -4.657 1.00 0.00 C ATOM 562 C SER A 106 -5.818 12.737 -5.871 1.00 0.00 C ATOM 563 O SER A 106 -5.956 11.971 -6.824 1.00 0.00 O ATOM 564 CB SER A 106 -7.467 13.981 -4.460 1.00 0.00 C ATOM 565 OG SER A 106 -8.033 14.437 -5.677 1.00 0.00 O ATOM 0 H SER A 106 -5.954 13.039 -2.751 1.00 0.00 H new ATOM 0 HA SER A 106 -7.472 11.864 -4.834 1.00 0.00 H new ATOM 0 HB2 SER A 106 -8.251 13.863 -3.712 1.00 0.00 H new ATOM 0 HB3 SER A 106 -6.771 14.727 -4.077 1.00 0.00 H new ATOM 0 HG SER A 106 -8.495 15.288 -5.525 1.00 0.00 H new ATOM 571 N GLY A 107 -4.878 13.676 -5.828 1.00 0.00 N ATOM 572 CA GLY A 107 -3.948 13.847 -6.929 1.00 0.00 C ATOM 573 C GLY A 107 -3.717 15.305 -7.272 1.00 0.00 C ATOM 574 O GLY A 107 -2.969 15.976 -6.562 1.00 0.00 O ATOM 0 H GLY A 107 -4.744 14.322 -5.050 1.00 0.00 H new ATOM 0 HA2 GLY A 107 -2.996 13.382 -6.672 1.00 0.00 H new ATOM 0 HA3 GLY A 107 -4.330 13.326 -7.807 1.00 0.00 H new TER 578 GLY A 107 HETATM 579 ZN ZN A 201 3.919 0.051 1.980 1.00 0.00 ZN