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 -62:sc= 0.651 USER MOD Single : A 69 SER OG : rot 180:sc= 0.0139 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN : amide:sc= -0.0199 K(o=-0.02,f=-0.94) USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 GLN : amide:sc= -0.0099 X(o=-0.0099,f=-0.51) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 SER OG : rot 180:sc= 0.0435 USER MOD Single : A 88 GLN : amide:sc= -0.182 X(o=-0.18,f=-0.57) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 SER OG : rot 180:sc= -0.086 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 -30.601 -9.475 -3.682 1.00 0.00 N ATOM 2 CA GLY A 67 -30.253 -8.148 -4.154 1.00 0.00 C ATOM 3 C GLY A 67 -29.074 -8.163 -5.108 1.00 0.00 C ATOM 4 O GLY A 67 -28.041 -8.765 -4.819 1.00 0.00 O ATOM 0 HA2 GLY A 67 -31.115 -7.706 -4.653 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -30.018 -7.512 -3.301 1.00 0.00 H new ATOM 8 N SER A 68 -29.230 -7.499 -6.249 1.00 0.00 N ATOM 9 CA SER A 68 -28.172 -7.443 -7.251 1.00 0.00 C ATOM 10 C SER A 68 -27.414 -6.122 -7.167 1.00 0.00 C ATOM 11 O SER A 68 -27.326 -5.381 -8.146 1.00 0.00 O ATOM 12 CB SER A 68 -28.759 -7.620 -8.653 1.00 0.00 C ATOM 13 OG SER A 68 -27.748 -7.535 -9.643 1.00 0.00 O ATOM 0 H SER A 68 -30.078 -6.993 -6.502 1.00 0.00 H new ATOM 0 HA SER A 68 -27.473 -8.256 -7.052 1.00 0.00 H new ATOM 0 HB2 SER A 68 -29.260 -8.586 -8.722 1.00 0.00 H new ATOM 0 HB3 SER A 68 -29.515 -6.856 -8.834 1.00 0.00 H new ATOM 0 HG SER A 68 -27.333 -6.648 -9.611 1.00 0.00 H new ATOM 19 N SER A 69 -26.868 -5.833 -5.990 1.00 0.00 N ATOM 20 CA SER A 69 -26.120 -4.600 -5.776 1.00 0.00 C ATOM 21 C SER A 69 -24.716 -4.707 -6.363 1.00 0.00 C ATOM 22 O SER A 69 -24.366 -5.708 -6.987 1.00 0.00 O ATOM 23 CB SER A 69 -26.038 -4.281 -4.282 1.00 0.00 C ATOM 24 OG SER A 69 -25.895 -2.888 -4.065 1.00 0.00 O ATOM 0 H SER A 69 -26.930 -6.436 -5.170 1.00 0.00 H new ATOM 0 HA SER A 69 -26.646 -3.792 -6.284 1.00 0.00 H new ATOM 0 HB2 SER A 69 -26.937 -4.640 -3.780 1.00 0.00 H new ATOM 0 HB3 SER A 69 -25.194 -4.810 -3.840 1.00 0.00 H new ATOM 0 HG SER A 69 -25.847 -2.710 -3.102 1.00 0.00 H new ATOM 30 N GLY A 70 -23.914 -3.666 -6.157 1.00 0.00 N ATOM 31 CA GLY A 70 -22.557 -3.662 -6.671 1.00 0.00 C ATOM 32 C GLY A 70 -21.554 -3.154 -5.654 1.00 0.00 C ATOM 33 O GLY A 70 -21.187 -1.979 -5.667 1.00 0.00 O ATOM 0 H GLY A 70 -24.180 -2.826 -5.643 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -22.283 -4.673 -6.973 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -22.512 -3.039 -7.564 1.00 0.00 H new ATOM 37 N SER A 71 -21.109 -4.041 -4.770 1.00 0.00 N ATOM 38 CA SER A 71 -20.146 -3.675 -3.738 1.00 0.00 C ATOM 39 C SER A 71 -18.875 -4.509 -3.860 1.00 0.00 C ATOM 40 O SER A 71 -18.928 -5.700 -4.169 1.00 0.00 O ATOM 41 CB SER A 71 -20.760 -3.860 -2.349 1.00 0.00 C ATOM 42 OG SER A 71 -20.840 -5.233 -2.006 1.00 0.00 O ATOM 0 H SER A 71 -21.400 -5.018 -4.748 1.00 0.00 H new ATOM 0 HA SER A 71 -19.885 -2.626 -3.875 1.00 0.00 H new ATOM 0 HB2 SER A 71 -20.159 -3.331 -1.609 1.00 0.00 H new ATOM 0 HB3 SER A 71 -21.756 -3.417 -2.326 1.00 0.00 H new ATOM 0 HG SER A 71 -21.234 -5.325 -1.113 1.00 0.00 H new ATOM 48 N SER A 72 -17.733 -3.875 -3.615 1.00 0.00 N ATOM 49 CA SER A 72 -16.446 -4.557 -3.701 1.00 0.00 C ATOM 50 C SER A 72 -16.325 -5.627 -2.620 1.00 0.00 C ATOM 51 O SER A 72 -16.271 -6.820 -2.915 1.00 0.00 O ATOM 52 CB SER A 72 -15.302 -3.550 -3.569 1.00 0.00 C ATOM 53 OG SER A 72 -15.020 -2.932 -4.813 1.00 0.00 O ATOM 0 H SER A 72 -17.672 -2.890 -3.355 1.00 0.00 H new ATOM 0 HA SER A 72 -16.383 -5.041 -4.675 1.00 0.00 H new ATOM 0 HB2 SER A 72 -15.565 -2.790 -2.833 1.00 0.00 H new ATOM 0 HB3 SER A 72 -14.409 -4.055 -3.200 1.00 0.00 H new ATOM 0 HG SER A 72 -14.287 -2.292 -4.701 1.00 0.00 H new ATOM 59 N GLY A 73 -16.283 -5.189 -1.365 1.00 0.00 N ATOM 60 CA GLY A 73 -16.168 -6.120 -0.258 1.00 0.00 C ATOM 61 C GLY A 73 -16.129 -5.421 1.086 1.00 0.00 C ATOM 62 O GLY A 73 -17.159 -4.971 1.589 1.00 0.00 O ATOM 0 H GLY A 73 -16.327 -4.206 -1.096 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -17.010 -6.812 -0.280 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -15.263 -6.715 -0.381 1.00 0.00 H new ATOM 66 N GLN A 74 -14.938 -5.330 1.670 1.00 0.00 N ATOM 67 CA GLN A 74 -14.771 -4.683 2.966 1.00 0.00 C ATOM 68 C GLN A 74 -13.590 -3.717 2.943 1.00 0.00 C ATOM 69 O GLN A 74 -12.598 -3.951 2.253 1.00 0.00 O ATOM 70 CB GLN A 74 -14.566 -5.731 4.061 1.00 0.00 C ATOM 71 CG GLN A 74 -15.700 -6.739 4.157 1.00 0.00 C ATOM 72 CD GLN A 74 -16.922 -6.179 4.858 1.00 0.00 C ATOM 73 OE1 GLN A 74 -16.806 -5.394 5.799 1.00 0.00 O ATOM 74 NE2 GLN A 74 -18.102 -6.581 4.402 1.00 0.00 N ATOM 0 H GLN A 74 -14.076 -5.696 1.266 1.00 0.00 H new ATOM 0 HA GLN A 74 -15.677 -4.117 3.181 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -13.633 -6.263 3.874 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -14.458 -5.226 5.021 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -15.978 -7.064 3.154 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -15.352 -7.622 4.693 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -18.151 -7.233 3.619 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -18.960 -6.238 4.834 1.00 0.00 H new ATOM 83 N ARG A 75 -13.705 -2.632 3.701 1.00 0.00 N ATOM 84 CA ARG A 75 -12.648 -1.630 3.767 1.00 0.00 C ATOM 85 C ARG A 75 -11.537 -2.074 4.714 1.00 0.00 C ATOM 86 O ARG A 75 -11.787 -2.393 5.876 1.00 0.00 O ATOM 87 CB ARG A 75 -13.217 -0.286 4.226 1.00 0.00 C ATOM 88 CG ARG A 75 -12.401 0.910 3.766 1.00 0.00 C ATOM 89 CD ARG A 75 -11.316 1.264 4.771 1.00 0.00 C ATOM 90 NE ARG A 75 -11.855 1.956 5.938 1.00 0.00 N ATOM 91 CZ ARG A 75 -12.181 3.244 5.943 1.00 0.00 C ATOM 92 NH1 ARG A 75 -12.022 3.976 4.848 1.00 0.00 N ATOM 93 NH2 ARG A 75 -12.666 3.803 7.044 1.00 0.00 N ATOM 0 H ARG A 75 -14.520 -2.424 4.278 1.00 0.00 H new ATOM 0 HA ARG A 75 -12.227 -1.516 2.768 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -14.236 -0.186 3.852 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -13.275 -0.278 5.314 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -11.946 0.692 2.800 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -13.059 1.767 3.622 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -10.808 0.354 5.092 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -10.568 1.894 4.290 1.00 0.00 H new ATOM 0 HE ARG A 75 -11.989 1.421 6.796 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -11.649 3.550 4.000 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -12.273 4.965 4.855 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -12.789 3.244 7.888 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -12.916 4.792 7.046 1.00 0.00 H new ATOM 107 N VAL A 76 -10.308 -2.092 4.208 1.00 0.00 N ATOM 108 CA VAL A 76 -9.157 -2.495 5.008 1.00 0.00 C ATOM 109 C VAL A 76 -7.999 -1.519 4.837 1.00 0.00 C ATOM 110 O VAL A 76 -7.831 -0.919 3.775 1.00 0.00 O ATOM 111 CB VAL A 76 -8.681 -3.911 4.632 1.00 0.00 C ATOM 112 CG1 VAL A 76 -9.747 -4.941 4.972 1.00 0.00 C ATOM 113 CG2 VAL A 76 -8.317 -3.976 3.156 1.00 0.00 C ATOM 0 H VAL A 76 -10.084 -1.832 3.248 1.00 0.00 H new ATOM 0 HA VAL A 76 -9.479 -2.492 6.049 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.789 -4.142 5.214 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -9.393 -5.935 4.699 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -9.954 -4.911 6.042 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.659 -4.717 4.419 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -7.983 -4.983 2.908 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -9.191 -3.725 2.554 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.516 -3.266 2.947 1.00 0.00 H new ATOM 123 N TYR A 77 -7.202 -1.365 5.888 1.00 0.00 N ATOM 124 CA TYR A 77 -6.060 -0.460 5.856 1.00 0.00 C ATOM 125 C TYR A 77 -4.926 -1.043 5.017 1.00 0.00 C ATOM 126 O TYR A 77 -3.995 -1.647 5.548 1.00 0.00 O ATOM 127 CB TYR A 77 -5.565 -0.178 7.275 1.00 0.00 C ATOM 128 CG TYR A 77 -6.298 0.956 7.957 1.00 0.00 C ATOM 129 CD1 TYR A 77 -7.685 1.034 7.923 1.00 0.00 C ATOM 130 CD2 TYR A 77 -5.603 1.949 8.636 1.00 0.00 C ATOM 131 CE1 TYR A 77 -8.358 2.068 8.544 1.00 0.00 C ATOM 132 CE2 TYR A 77 -6.268 2.986 9.261 1.00 0.00 C ATOM 133 CZ TYR A 77 -7.645 3.042 9.212 1.00 0.00 C ATOM 134 OH TYR A 77 -8.312 4.073 9.833 1.00 0.00 O ATOM 0 H TYR A 77 -7.326 -1.856 6.774 1.00 0.00 H new ATOM 0 HA TYR A 77 -6.383 0.475 5.399 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -5.672 -1.082 7.875 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -4.501 0.057 7.240 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -8.247 0.273 7.402 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -4.524 1.910 8.676 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -9.436 2.114 8.507 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.712 3.749 9.785 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.664 4.673 10.258 1.00 0.00 H new ATOM 144 N GLU A 78 -5.014 -0.857 3.704 1.00 0.00 N ATOM 145 CA GLU A 78 -3.997 -1.365 2.791 1.00 0.00 C ATOM 146 C GLU A 78 -3.073 -0.242 2.327 1.00 0.00 C ATOM 147 O GLU A 78 -3.531 0.829 1.929 1.00 0.00 O ATOM 148 CB GLU A 78 -4.653 -2.033 1.581 1.00 0.00 C ATOM 149 CG GLU A 78 -3.777 -3.082 0.916 1.00 0.00 C ATOM 150 CD GLU A 78 -4.522 -3.884 -0.133 1.00 0.00 C ATOM 151 OE1 GLU A 78 -5.767 -3.790 -0.178 1.00 0.00 O ATOM 152 OE2 GLU A 78 -3.861 -4.605 -0.910 1.00 0.00 O ATOM 0 H GLU A 78 -5.779 -0.359 3.249 1.00 0.00 H new ATOM 0 HA GLU A 78 -3.402 -2.105 3.326 1.00 0.00 H new ATOM 0 HB2 GLU A 78 -5.587 -2.498 1.895 1.00 0.00 H new ATOM 0 HB3 GLU A 78 -4.909 -1.268 0.848 1.00 0.00 H new ATOM 0 HG2 GLU A 78 -2.919 -2.594 0.453 1.00 0.00 H new ATOM 0 HG3 GLU A 78 -3.387 -3.759 1.676 1.00 0.00 H new ATOM 159 N CYS A 79 -1.770 -0.495 2.382 1.00 0.00 N ATOM 160 CA CYS A 79 -0.781 0.493 1.969 1.00 0.00 C ATOM 161 C CYS A 79 -1.019 0.931 0.527 1.00 0.00 C ATOM 162 O CYS A 79 -1.137 0.100 -0.373 1.00 0.00 O ATOM 163 CB CYS A 79 0.632 -0.078 2.114 1.00 0.00 C ATOM 164 SG CYS A 79 1.954 1.170 1.995 1.00 0.00 S ATOM 0 H CYS A 79 -1.374 -1.376 2.709 1.00 0.00 H new ATOM 0 HA CYS A 79 -0.882 1.364 2.616 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.711 -0.585 3.076 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.788 -0.832 1.343 1.00 0.00 H new ATOM 169 N GLN A 80 -1.087 2.242 0.317 1.00 0.00 N ATOM 170 CA GLN A 80 -1.311 2.790 -1.016 1.00 0.00 C ATOM 171 C GLN A 80 0.000 3.251 -1.643 1.00 0.00 C ATOM 172 O GLN A 80 0.013 4.137 -2.496 1.00 0.00 O ATOM 173 CB GLN A 80 -2.297 3.958 -0.950 1.00 0.00 C ATOM 174 CG GLN A 80 -3.680 3.561 -0.461 1.00 0.00 C ATOM 175 CD GLN A 80 -4.486 2.833 -1.518 1.00 0.00 C ATOM 176 OE1 GLN A 80 -4.241 1.660 -1.804 1.00 0.00 O ATOM 177 NE2 GLN A 80 -5.455 3.525 -2.105 1.00 0.00 N ATOM 0 H GLN A 80 -0.990 2.943 1.051 1.00 0.00 H new ATOM 0 HA GLN A 80 -1.733 2.002 -1.640 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -1.894 4.726 -0.289 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -2.385 4.404 -1.941 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -3.581 2.924 0.418 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -4.221 4.454 -0.148 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -5.623 4.495 -1.837 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -6.031 3.087 -2.824 1.00 0.00 H new ATOM 186 N GLU A 81 1.102 2.643 -1.213 1.00 0.00 N ATOM 187 CA GLU A 81 2.419 2.992 -1.732 1.00 0.00 C ATOM 188 C GLU A 81 3.121 1.765 -2.305 1.00 0.00 C ATOM 189 O GLU A 81 3.680 1.810 -3.401 1.00 0.00 O ATOM 190 CB GLU A 81 3.277 3.617 -0.630 1.00 0.00 C ATOM 191 CG GLU A 81 3.081 5.116 -0.481 1.00 0.00 C ATOM 192 CD GLU A 81 3.968 5.916 -1.415 1.00 0.00 C ATOM 193 OE1 GLU A 81 5.138 6.163 -1.053 1.00 0.00 O ATOM 194 OE2 GLU A 81 3.494 6.295 -2.506 1.00 0.00 O ATOM 0 H GLU A 81 1.108 1.907 -0.507 1.00 0.00 H new ATOM 0 HA GLU A 81 2.284 3.719 -2.533 1.00 0.00 H new ATOM 0 HB2 GLU A 81 3.044 3.133 0.318 1.00 0.00 H new ATOM 0 HB3 GLU A 81 4.327 3.416 -0.841 1.00 0.00 H new ATOM 0 HG2 GLU A 81 2.038 5.363 -0.676 1.00 0.00 H new ATOM 0 HG3 GLU A 81 3.290 5.405 0.549 1.00 0.00 H new ATOM 201 N CYS A 82 3.089 0.668 -1.554 1.00 0.00 N ATOM 202 CA CYS A 82 3.723 -0.572 -1.984 1.00 0.00 C ATOM 203 C CYS A 82 2.686 -1.675 -2.175 1.00 0.00 C ATOM 204 O CYS A 82 2.889 -2.606 -2.953 1.00 0.00 O ATOM 205 CB CYS A 82 4.772 -1.014 -0.963 1.00 0.00 C ATOM 206 SG CYS A 82 4.080 -1.505 0.649 1.00 0.00 S ATOM 0 H CYS A 82 2.630 0.614 -0.645 1.00 0.00 H new ATOM 0 HA CYS A 82 4.212 -0.388 -2.940 1.00 0.00 H new ATOM 0 HB2 CYS A 82 5.334 -1.852 -1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 82 5.480 -0.200 -0.810 1.00 0.00 H new ATOM 211 N GLY A 83 1.572 -1.563 -1.457 1.00 0.00 N ATOM 212 CA GLY A 83 0.519 -2.557 -1.561 1.00 0.00 C ATOM 213 C GLY A 83 0.654 -3.654 -0.524 1.00 0.00 C ATOM 214 O GLY A 83 1.278 -4.685 -0.777 1.00 0.00 O ATOM 0 H GLY A 83 1.380 -0.802 -0.806 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -0.449 -2.070 -1.446 1.00 0.00 H new ATOM 0 HA3 GLY A 83 0.537 -2.999 -2.557 1.00 0.00 H new ATOM 218 N LYS A 84 0.069 -3.433 0.648 1.00 0.00 N ATOM 219 CA LYS A 84 0.126 -4.411 1.729 1.00 0.00 C ATOM 220 C LYS A 84 -1.032 -4.215 2.702 1.00 0.00 C ATOM 221 O LYS A 84 -1.220 -3.128 3.247 1.00 0.00 O ATOM 222 CB LYS A 84 1.457 -4.300 2.475 1.00 0.00 C ATOM 223 CG LYS A 84 2.597 -5.042 1.798 1.00 0.00 C ATOM 224 CD LYS A 84 3.821 -5.121 2.696 1.00 0.00 C ATOM 225 CE LYS A 84 4.861 -6.080 2.137 1.00 0.00 C ATOM 226 NZ LYS A 84 5.487 -5.555 0.892 1.00 0.00 N ATOM 0 H LYS A 84 -0.450 -2.585 0.874 1.00 0.00 H new ATOM 0 HA LYS A 84 0.044 -5.405 1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 84 1.725 -3.248 2.569 1.00 0.00 H new ATOM 0 HB3 LYS A 84 1.331 -4.688 3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 84 2.272 -6.049 1.535 1.00 0.00 H new ATOM 0 HG3 LYS A 84 2.859 -4.538 0.868 1.00 0.00 H new ATOM 0 HD2 LYS A 84 4.260 -4.129 2.803 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.522 -5.447 3.692 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.633 -6.255 2.886 1.00 0.00 H new ATOM 0 HE3 LYS A 84 4.393 -7.043 1.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 6.190 -6.237 0.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 4.754 -5.412 0.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 5.955 -4.649 1.094 1.00 0.00 H new ATOM 240 N SER A 85 -1.806 -5.274 2.915 1.00 0.00 N ATOM 241 CA SER A 85 -2.947 -5.218 3.821 1.00 0.00 C ATOM 242 C SER A 85 -2.515 -5.495 5.258 1.00 0.00 C ATOM 243 O SER A 85 -1.541 -6.209 5.498 1.00 0.00 O ATOM 244 CB SER A 85 -4.015 -6.226 3.394 1.00 0.00 C ATOM 245 OG SER A 85 -3.425 -7.417 2.903 1.00 0.00 O ATOM 0 H SER A 85 -1.664 -6.182 2.472 1.00 0.00 H new ATOM 0 HA SER A 85 -3.367 -4.213 3.774 1.00 0.00 H new ATOM 0 HB2 SER A 85 -4.660 -6.458 4.242 1.00 0.00 H new ATOM 0 HB3 SER A 85 -4.648 -5.786 2.624 1.00 0.00 H new ATOM 0 HG SER A 85 -4.129 -8.046 2.638 1.00 0.00 H new ATOM 251 N PHE A 86 -3.247 -4.926 6.209 1.00 0.00 N ATOM 252 CA PHE A 86 -2.940 -5.110 7.623 1.00 0.00 C ATOM 253 C PHE A 86 -4.208 -5.392 8.423 1.00 0.00 C ATOM 254 O PHE A 86 -5.295 -4.935 8.066 1.00 0.00 O ATOM 255 CB PHE A 86 -2.238 -3.870 8.180 1.00 0.00 C ATOM 256 CG PHE A 86 -0.894 -3.612 7.560 1.00 0.00 C ATOM 257 CD1 PHE A 86 -0.790 -2.922 6.363 1.00 0.00 C ATOM 258 CD2 PHE A 86 0.264 -4.059 8.174 1.00 0.00 C ATOM 259 CE1 PHE A 86 0.445 -2.685 5.790 1.00 0.00 C ATOM 260 CE2 PHE A 86 1.502 -3.824 7.606 1.00 0.00 C ATOM 261 CZ PHE A 86 1.592 -3.135 6.413 1.00 0.00 C ATOM 0 H PHE A 86 -4.057 -4.334 6.027 1.00 0.00 H new ATOM 0 HA PHE A 86 -2.275 -5.968 7.715 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.875 -3.000 8.022 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -2.116 -3.984 9.257 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -1.684 -2.566 5.872 1.00 0.00 H new ATOM 0 HD2 PHE A 86 0.199 -4.598 9.108 1.00 0.00 H new ATOM 0 HE1 PHE A 86 0.513 -2.148 4.855 1.00 0.00 H new ATOM 0 HE2 PHE A 86 2.397 -4.179 8.095 1.00 0.00 H new ATOM 0 HZ PHE A 86 2.558 -2.948 5.968 1.00 0.00 H new ATOM 271 N ARG A 87 -4.062 -6.149 9.505 1.00 0.00 N ATOM 272 CA ARG A 87 -5.195 -6.495 10.355 1.00 0.00 C ATOM 273 C ARG A 87 -5.644 -5.291 11.178 1.00 0.00 C ATOM 274 O ARG A 87 -6.821 -4.931 11.176 1.00 0.00 O ATOM 275 CB ARG A 87 -4.829 -7.653 11.284 1.00 0.00 C ATOM 276 CG ARG A 87 -6.034 -8.350 11.894 1.00 0.00 C ATOM 277 CD ARG A 87 -5.744 -9.814 12.184 1.00 0.00 C ATOM 278 NE ARG A 87 -4.754 -9.976 13.245 1.00 0.00 N ATOM 279 CZ ARG A 87 -5.022 -9.798 14.534 1.00 0.00 C ATOM 280 NH1 ARG A 87 -6.243 -9.455 14.919 1.00 0.00 N ATOM 281 NH2 ARG A 87 -4.067 -9.964 15.441 1.00 0.00 N ATOM 0 H ARG A 87 -3.170 -6.535 9.814 1.00 0.00 H new ATOM 0 HA ARG A 87 -6.019 -6.802 9.711 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -4.242 -8.383 10.727 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -4.193 -7.277 12.086 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -6.319 -7.845 12.817 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -6.882 -8.274 11.214 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -6.668 -10.317 12.470 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -5.385 -10.299 11.276 1.00 0.00 H new ATOM 0 HE ARG A 87 -3.805 -10.240 12.982 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -6.980 -9.327 14.225 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -6.446 -9.319 15.909 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -3.126 -10.228 15.149 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -4.274 -9.827 16.430 1.00 0.00 H new ATOM 295 N GLN A 88 -4.699 -4.675 11.881 1.00 0.00 N ATOM 296 CA GLN A 88 -4.998 -3.513 12.709 1.00 0.00 C ATOM 297 C GLN A 88 -4.708 -2.219 11.957 1.00 0.00 C ATOM 298 O GLN A 88 -4.007 -2.220 10.945 1.00 0.00 O ATOM 299 CB GLN A 88 -4.183 -3.559 14.003 1.00 0.00 C ATOM 300 CG GLN A 88 -4.751 -4.508 15.046 1.00 0.00 C ATOM 301 CD GLN A 88 -6.097 -4.054 15.576 1.00 0.00 C ATOM 302 OE1 GLN A 88 -7.142 -4.392 15.018 1.00 0.00 O ATOM 303 NE2 GLN A 88 -6.080 -3.285 16.658 1.00 0.00 N ATOM 0 H GLN A 88 -3.720 -4.961 11.894 1.00 0.00 H new ATOM 0 HA GLN A 88 -6.059 -3.538 12.955 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -3.162 -3.859 13.769 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -4.132 -2.556 14.426 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -4.853 -5.502 14.610 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -4.048 -4.594 15.875 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -5.191 -3.029 17.088 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -6.956 -2.950 17.059 1.00 0.00 H new ATOM 312 N LYS A 89 -5.251 -1.114 12.458 1.00 0.00 N ATOM 313 CA LYS A 89 -5.050 0.188 11.835 1.00 0.00 C ATOM 314 C LYS A 89 -3.633 0.697 12.082 1.00 0.00 C ATOM 315 O LYS A 89 -2.925 1.068 11.147 1.00 0.00 O ATOM 316 CB LYS A 89 -6.067 1.197 12.374 1.00 0.00 C ATOM 317 CG LYS A 89 -7.511 0.783 12.149 1.00 0.00 C ATOM 318 CD LYS A 89 -8.471 1.662 12.934 1.00 0.00 C ATOM 319 CE LYS A 89 -9.885 1.100 12.913 1.00 0.00 C ATOM 320 NZ LYS A 89 -10.546 1.313 11.596 1.00 0.00 N ATOM 0 H LYS A 89 -5.834 -1.095 13.295 1.00 0.00 H new ATOM 0 HA LYS A 89 -5.194 0.075 10.761 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -5.899 1.334 13.442 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -5.896 2.162 11.898 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -7.747 0.843 11.086 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -7.643 -0.257 12.446 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -8.128 1.748 13.965 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -8.472 2.668 12.514 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -9.855 0.034 13.136 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -10.476 1.574 13.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -11.507 0.916 11.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -10.597 2.332 11.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -9.996 0.840 10.851 1.00 0.00 H new ATOM 334 N GLY A 90 -3.227 0.711 13.348 1.00 0.00 N ATOM 335 CA GLY A 90 -1.896 1.175 13.695 1.00 0.00 C ATOM 336 C GLY A 90 -0.808 0.418 12.960 1.00 0.00 C ATOM 337 O GLY A 90 0.290 0.935 12.759 1.00 0.00 O ATOM 0 H GLY A 90 -3.796 0.409 14.139 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -1.814 2.237 13.465 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -1.746 1.068 14.769 1.00 0.00 H new ATOM 341 N SER A 91 -1.113 -0.812 12.559 1.00 0.00 N ATOM 342 CA SER A 91 -0.151 -1.645 11.847 1.00 0.00 C ATOM 343 C SER A 91 0.291 -0.976 10.549 1.00 0.00 C ATOM 344 O SER A 91 1.453 -1.070 10.151 1.00 0.00 O ATOM 345 CB SER A 91 -0.756 -3.017 11.546 1.00 0.00 C ATOM 346 OG SER A 91 -0.917 -3.774 12.733 1.00 0.00 O ATOM 0 H SER A 91 -2.019 -1.254 12.715 1.00 0.00 H new ATOM 0 HA SER A 91 0.723 -1.774 12.485 1.00 0.00 H new ATOM 0 HB2 SER A 91 -1.722 -2.893 11.056 1.00 0.00 H new ATOM 0 HB3 SER A 91 -0.113 -3.557 10.851 1.00 0.00 H new ATOM 0 HG SER A 91 -1.307 -4.646 12.514 1.00 0.00 H new ATOM 352 N LEU A 92 -0.645 -0.299 9.892 1.00 0.00 N ATOM 353 CA LEU A 92 -0.354 0.387 8.638 1.00 0.00 C ATOM 354 C LEU A 92 0.356 1.712 8.894 1.00 0.00 C ATOM 355 O LEU A 92 1.267 2.094 8.158 1.00 0.00 O ATOM 356 CB LEU A 92 -1.646 0.631 7.855 1.00 0.00 C ATOM 357 CG LEU A 92 -1.546 1.604 6.680 1.00 0.00 C ATOM 358 CD1 LEU A 92 -0.671 1.024 5.580 1.00 0.00 C ATOM 359 CD2 LEU A 92 -2.931 1.937 6.144 1.00 0.00 C ATOM 0 H LEU A 92 -1.611 -0.211 10.207 1.00 0.00 H new ATOM 0 HA LEU A 92 0.306 -0.250 8.049 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -2.005 -0.327 7.478 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.401 1.005 8.547 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.085 2.526 7.034 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.611 1.730 4.752 1.00 0.00 H new ATOM 0 HD12 LEU A 92 0.329 0.838 5.971 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -1.103 0.087 5.227 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -2.841 2.631 5.308 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -3.420 1.023 5.806 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -3.526 2.396 6.934 1.00 0.00 H new ATOM 371 N THR A 93 -0.065 2.411 9.943 1.00 0.00 N ATOM 372 CA THR A 93 0.530 3.693 10.298 1.00 0.00 C ATOM 373 C THR A 93 2.037 3.564 10.491 1.00 0.00 C ATOM 374 O THR A 93 2.814 4.339 9.930 1.00 0.00 O ATOM 375 CB THR A 93 -0.093 4.266 11.584 1.00 0.00 C ATOM 376 OG1 THR A 93 -1.502 4.449 11.406 1.00 0.00 O ATOM 377 CG2 THR A 93 0.553 5.592 11.955 1.00 0.00 C ATOM 0 H THR A 93 -0.817 2.110 10.563 1.00 0.00 H new ATOM 0 HA THR A 93 0.328 4.374 9.472 1.00 0.00 H new ATOM 0 HB THR A 93 0.082 3.557 12.393 1.00 0.00 H new ATOM 0 HG1 THR A 93 -1.891 4.812 12.229 1.00 0.00 H new ATOM 0 HG21 THR A 93 0.096 5.977 12.867 1.00 0.00 H new ATOM 0 HG22 THR A 93 1.620 5.444 12.119 1.00 0.00 H new ATOM 0 HG23 THR A 93 0.406 6.307 11.146 1.00 0.00 H new ATOM 385 N LEU A 94 2.445 2.581 11.287 1.00 0.00 N ATOM 386 CA LEU A 94 3.861 2.351 11.553 1.00 0.00 C ATOM 387 C LEU A 94 4.581 1.877 10.295 1.00 0.00 C ATOM 388 O LEU A 94 5.781 2.104 10.132 1.00 0.00 O ATOM 389 CB LEU A 94 4.028 1.318 12.670 1.00 0.00 C ATOM 390 CG LEU A 94 3.952 1.857 14.099 1.00 0.00 C ATOM 391 CD1 LEU A 94 3.846 0.713 15.095 1.00 0.00 C ATOM 392 CD2 LEU A 94 5.164 2.724 14.406 1.00 0.00 C ATOM 0 H LEU A 94 1.816 1.931 11.759 1.00 0.00 H new ATOM 0 HA LEU A 94 4.305 3.295 11.869 1.00 0.00 H new ATOM 0 HB2 LEU A 94 3.259 0.555 12.550 1.00 0.00 H new ATOM 0 HB3 LEU A 94 4.991 0.824 12.540 1.00 0.00 H new ATOM 0 HG LEU A 94 3.057 2.473 14.188 1.00 0.00 H new ATOM 0 HD11 LEU A 94 3.793 1.115 16.107 1.00 0.00 H new ATOM 0 HD12 LEU A 94 2.947 0.132 14.888 1.00 0.00 H new ATOM 0 HD13 LEU A 94 4.722 0.070 15.006 1.00 0.00 H new ATOM 0 HD21 LEU A 94 5.094 3.099 15.427 1.00 0.00 H new ATOM 0 HD22 LEU A 94 6.072 2.131 14.299 1.00 0.00 H new ATOM 0 HD23 LEU A 94 5.196 3.564 13.712 1.00 0.00 H new ATOM 404 N HIS A 95 3.842 1.220 9.407 1.00 0.00 N ATOM 405 CA HIS A 95 4.410 0.717 8.162 1.00 0.00 C ATOM 406 C HIS A 95 4.790 1.867 7.234 1.00 0.00 C ATOM 407 O HIS A 95 5.658 1.722 6.374 1.00 0.00 O ATOM 408 CB HIS A 95 3.417 -0.211 7.461 1.00 0.00 C ATOM 409 CG HIS A 95 3.853 -0.631 6.092 1.00 0.00 C ATOM 410 ND1 HIS A 95 4.872 -1.534 5.871 1.00 0.00 N ATOM 411 CD2 HIS A 95 3.401 -0.269 4.868 1.00 0.00 C ATOM 412 CE1 HIS A 95 5.029 -1.707 4.570 1.00 0.00 C ATOM 413 NE2 HIS A 95 4.149 -0.951 3.940 1.00 0.00 N ATOM 0 H HIS A 95 2.848 1.024 9.527 1.00 0.00 H new ATOM 0 HA HIS A 95 5.312 0.155 8.405 1.00 0.00 H new ATOM 0 HB2 HIS A 95 3.268 -1.100 8.074 1.00 0.00 H new ATOM 0 HB3 HIS A 95 2.452 0.291 7.388 1.00 0.00 H new ATOM 0 HD1 HIS A 95 5.419 -1.996 6.598 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.601 0.426 4.660 1.00 0.00 H new ATOM 0 HE1 HIS A 95 5.754 -2.356 4.102 1.00 0.00 H new ATOM 421 N GLU A 96 4.135 3.009 7.416 1.00 0.00 N ATOM 422 CA GLU A 96 4.404 4.183 6.594 1.00 0.00 C ATOM 423 C GLU A 96 5.787 4.753 6.896 1.00 0.00 C ATOM 424 O GLU A 96 6.294 5.602 6.162 1.00 0.00 O ATOM 425 CB GLU A 96 3.337 5.254 6.830 1.00 0.00 C ATOM 426 CG GLU A 96 1.984 4.907 6.231 1.00 0.00 C ATOM 427 CD GLU A 96 1.049 6.099 6.172 1.00 0.00 C ATOM 428 OE1 GLU A 96 1.161 6.985 7.045 1.00 0.00 O ATOM 429 OE2 GLU A 96 0.205 6.146 5.253 1.00 0.00 O ATOM 0 H GLU A 96 3.415 3.146 8.125 1.00 0.00 H new ATOM 0 HA GLU A 96 4.376 3.877 5.548 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.221 5.409 7.903 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.681 6.198 6.407 1.00 0.00 H new ATOM 0 HG2 GLU A 96 2.127 4.512 5.225 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.522 4.116 6.822 1.00 0.00 H new ATOM 436 N ARG A 97 6.392 4.280 7.981 1.00 0.00 N ATOM 437 CA ARG A 97 7.715 4.743 8.382 1.00 0.00 C ATOM 438 C ARG A 97 8.699 4.647 7.220 1.00 0.00 C ATOM 439 O ARG A 97 9.297 5.645 6.816 1.00 0.00 O ATOM 440 CB ARG A 97 8.227 3.925 9.568 1.00 0.00 C ATOM 441 CG ARG A 97 7.667 4.376 10.907 1.00 0.00 C ATOM 442 CD ARG A 97 8.126 3.468 12.037 1.00 0.00 C ATOM 443 NE ARG A 97 9.562 3.576 12.277 1.00 0.00 N ATOM 444 CZ ARG A 97 10.121 4.574 12.954 1.00 0.00 C ATOM 445 NH1 ARG A 97 9.368 5.543 13.455 1.00 0.00 N ATOM 446 NH2 ARG A 97 11.436 4.602 13.131 1.00 0.00 N ATOM 0 H ARG A 97 5.987 3.576 8.598 1.00 0.00 H new ATOM 0 HA ARG A 97 7.632 5.788 8.680 1.00 0.00 H new ATOM 0 HB2 ARG A 97 7.973 2.877 9.412 1.00 0.00 H new ATOM 0 HB3 ARG A 97 9.315 3.988 9.599 1.00 0.00 H new ATOM 0 HG2 ARG A 97 7.984 5.399 11.109 1.00 0.00 H new ATOM 0 HG3 ARG A 97 6.578 4.383 10.864 1.00 0.00 H new ATOM 0 HD2 ARG A 97 7.586 3.723 12.949 1.00 0.00 H new ATOM 0 HD3 ARG A 97 7.875 2.435 11.796 1.00 0.00 H new ATOM 0 HE ARG A 97 10.169 2.846 11.905 1.00 0.00 H new ATOM 0 HH11 ARG A 97 8.357 5.524 13.321 1.00 0.00 H new ATOM 0 HH12 ARG A 97 9.800 6.308 13.974 1.00 0.00 H new ATOM 0 HH21 ARG A 97 12.018 3.857 12.747 1.00 0.00 H new ATOM 0 HH22 ARG A 97 11.864 5.368 13.651 1.00 0.00 H new ATOM 460 N ILE A 98 8.863 3.440 6.689 1.00 0.00 N ATOM 461 CA ILE A 98 9.774 3.214 5.574 1.00 0.00 C ATOM 462 C ILE A 98 9.404 4.082 4.376 1.00 0.00 C ATOM 463 O ILE A 98 10.251 4.402 3.542 1.00 0.00 O ATOM 464 CB ILE A 98 9.778 1.736 5.140 1.00 0.00 C ATOM 465 CG1 ILE A 98 8.429 1.360 4.524 1.00 0.00 C ATOM 466 CG2 ILE A 98 10.093 0.837 6.327 1.00 0.00 C ATOM 467 CD1 ILE A 98 8.354 -0.081 4.067 1.00 0.00 C ATOM 0 H ILE A 98 8.377 2.604 7.013 1.00 0.00 H new ATOM 0 HA ILE A 98 10.771 3.485 5.922 1.00 0.00 H new ATOM 0 HB ILE A 98 10.553 1.595 4.386 1.00 0.00 H new ATOM 0 HG12 ILE A 98 7.641 1.542 5.255 1.00 0.00 H new ATOM 0 HG13 ILE A 98 8.232 2.013 3.674 1.00 0.00 H new ATOM 0 HG21 ILE A 98 10.092 -0.204 6.005 1.00 0.00 H new ATOM 0 HG22 ILE A 98 11.074 1.093 6.727 1.00 0.00 H new ATOM 0 HG23 ILE A 98 9.338 0.978 7.101 1.00 0.00 H new ATOM 0 HD11 ILE A 98 7.370 -0.277 3.641 1.00 0.00 H new ATOM 0 HD12 ILE A 98 9.119 -0.264 3.312 1.00 0.00 H new ATOM 0 HD13 ILE A 98 8.519 -0.742 4.918 1.00 0.00 H new ATOM 479 N HIS A 99 8.133 4.463 4.299 1.00 0.00 N ATOM 480 CA HIS A 99 7.650 5.297 3.204 1.00 0.00 C ATOM 481 C HIS A 99 7.789 6.777 3.547 1.00 0.00 C ATOM 482 O HIS A 99 6.810 7.442 3.889 1.00 0.00 O ATOM 483 CB HIS A 99 6.190 4.969 2.891 1.00 0.00 C ATOM 484 CG HIS A 99 5.985 3.576 2.380 1.00 0.00 C ATOM 485 ND1 HIS A 99 6.928 2.902 1.634 1.00 0.00 N ATOM 486 CD2 HIS A 99 4.937 2.729 2.514 1.00 0.00 C ATOM 487 CE1 HIS A 99 6.469 1.701 1.329 1.00 0.00 C ATOM 488 NE2 HIS A 99 5.263 1.571 1.852 1.00 0.00 N ATOM 0 H HIS A 99 7.419 4.208 4.981 1.00 0.00 H new ATOM 0 HA HIS A 99 8.258 5.087 2.324 1.00 0.00 H new ATOM 0 HB2 HIS A 99 5.594 5.108 3.793 1.00 0.00 H new ATOM 0 HB3 HIS A 99 5.818 5.677 2.151 1.00 0.00 H new ATOM 0 HD1 HIS A 99 7.838 3.272 1.360 1.00 0.00 H new ATOM 0 HD2 HIS A 99 4.016 2.927 3.043 1.00 0.00 H new ATOM 0 HE1 HIS A 99 6.991 0.953 0.751 1.00 0.00 H new ATOM 496 N THR A 100 9.013 7.289 3.455 1.00 0.00 N ATOM 497 CA THR A 100 9.281 8.689 3.757 1.00 0.00 C ATOM 498 C THR A 100 9.961 9.385 2.583 1.00 0.00 C ATOM 499 O THR A 100 10.697 8.760 1.821 1.00 0.00 O ATOM 500 CB THR A 100 10.167 8.834 5.009 1.00 0.00 C ATOM 501 OG1 THR A 100 11.215 7.860 4.982 1.00 0.00 O ATOM 502 CG2 THR A 100 9.344 8.666 6.277 1.00 0.00 C ATOM 0 H THR A 100 9.834 6.754 3.173 1.00 0.00 H new ATOM 0 HA THR A 100 8.317 9.161 3.946 1.00 0.00 H new ATOM 0 HB THR A 100 10.601 9.834 5.007 1.00 0.00 H new ATOM 0 HG1 THR A 100 11.775 7.960 5.780 1.00 0.00 H new ATOM 0 HG21 THR A 100 9.991 8.772 7.148 1.00 0.00 H new ATOM 0 HG22 THR A 100 8.565 9.428 6.309 1.00 0.00 H new ATOM 0 HG23 THR A 100 8.885 7.677 6.285 1.00 0.00 H new ATOM 510 N GLY A 101 9.709 10.683 2.444 1.00 0.00 N ATOM 511 CA GLY A 101 10.306 11.442 1.361 1.00 0.00 C ATOM 512 C GLY A 101 9.723 12.836 1.240 1.00 0.00 C ATOM 513 O GLY A 101 9.741 13.609 2.199 1.00 0.00 O ATOM 0 H GLY A 101 9.102 11.222 3.062 1.00 0.00 H new ATOM 0 HA2 GLY A 101 11.382 11.514 1.522 1.00 0.00 H new ATOM 0 HA3 GLY A 101 10.159 10.907 0.423 1.00 0.00 H new ATOM 517 N SER A 102 9.207 13.160 0.059 1.00 0.00 N ATOM 518 CA SER A 102 8.622 14.473 -0.185 1.00 0.00 C ATOM 519 C SER A 102 7.317 14.350 -0.966 1.00 0.00 C ATOM 520 O SER A 102 6.852 13.247 -1.249 1.00 0.00 O ATOM 521 CB SER A 102 9.606 15.359 -0.951 1.00 0.00 C ATOM 522 OG SER A 102 10.905 15.283 -0.389 1.00 0.00 O ATOM 0 H SER A 102 9.182 12.531 -0.744 1.00 0.00 H new ATOM 0 HA SER A 102 8.406 14.932 0.780 1.00 0.00 H new ATOM 0 HB2 SER A 102 9.640 15.051 -1.996 1.00 0.00 H new ATOM 0 HB3 SER A 102 9.259 16.392 -0.934 1.00 0.00 H new ATOM 0 HG SER A 102 11.515 15.857 -0.897 1.00 0.00 H new ATOM 528 N GLY A 103 6.730 15.492 -1.310 1.00 0.00 N ATOM 529 CA GLY A 103 5.484 15.491 -2.055 1.00 0.00 C ATOM 530 C GLY A 103 4.919 16.886 -2.241 1.00 0.00 C ATOM 531 O GLY A 103 5.592 17.889 -2.001 1.00 0.00 O ATOM 0 H GLY A 103 7.095 16.418 -1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 103 5.648 15.036 -3.032 1.00 0.00 H new ATOM 0 HA3 GLY A 103 4.753 14.873 -1.534 1.00 0.00 H new ATOM 535 N PRO A 104 3.655 16.962 -2.681 1.00 0.00 N ATOM 536 CA PRO A 104 2.972 18.238 -2.911 1.00 0.00 C ATOM 537 C PRO A 104 2.667 18.975 -1.611 1.00 0.00 C ATOM 538 O PRO A 104 2.519 20.197 -1.599 1.00 0.00 O ATOM 539 CB PRO A 104 1.673 17.826 -3.609 1.00 0.00 C ATOM 540 CG PRO A 104 1.434 16.424 -3.165 1.00 0.00 C ATOM 541 CD PRO A 104 2.794 15.807 -2.988 1.00 0.00 C ATOM 0 HA PRO A 104 3.584 18.928 -3.492 1.00 0.00 H new ATOM 0 HB2 PRO A 104 0.847 18.478 -3.325 1.00 0.00 H new ATOM 0 HB3 PRO A 104 1.769 17.887 -4.693 1.00 0.00 H new ATOM 0 HG2 PRO A 104 0.871 16.401 -2.232 1.00 0.00 H new ATOM 0 HG3 PRO A 104 0.850 15.875 -3.904 1.00 0.00 H new ATOM 0 HD2 PRO A 104 2.801 15.075 -2.181 1.00 0.00 H new ATOM 0 HD3 PRO A 104 3.121 15.290 -3.890 1.00 0.00 H new ATOM 549 N SER A 105 2.576 18.224 -0.518 1.00 0.00 N ATOM 550 CA SER A 105 2.285 18.806 0.787 1.00 0.00 C ATOM 551 C SER A 105 3.414 19.730 1.233 1.00 0.00 C ATOM 552 O SER A 105 4.545 19.619 0.761 1.00 0.00 O ATOM 553 CB SER A 105 2.075 17.702 1.826 1.00 0.00 C ATOM 554 OG SER A 105 0.727 17.267 1.841 1.00 0.00 O ATOM 0 H SER A 105 2.700 17.212 -0.510 1.00 0.00 H new ATOM 0 HA SER A 105 1.370 19.393 0.700 1.00 0.00 H new ATOM 0 HB2 SER A 105 2.730 16.860 1.604 1.00 0.00 H new ATOM 0 HB3 SER A 105 2.353 18.070 2.814 1.00 0.00 H new ATOM 0 HG SER A 105 0.619 16.561 2.511 1.00 0.00 H new ATOM 560 N SER A 106 3.097 20.643 2.145 1.00 0.00 N ATOM 561 CA SER A 106 4.082 21.591 2.653 1.00 0.00 C ATOM 562 C SER A 106 5.233 20.862 3.339 1.00 0.00 C ATOM 563 O SER A 106 5.018 19.966 4.154 1.00 0.00 O ATOM 564 CB SER A 106 3.425 22.566 3.632 1.00 0.00 C ATOM 565 OG SER A 106 2.716 21.873 4.644 1.00 0.00 O ATOM 0 H SER A 106 2.166 20.747 2.548 1.00 0.00 H new ATOM 0 HA SER A 106 4.482 22.151 1.807 1.00 0.00 H new ATOM 0 HB2 SER A 106 4.187 23.199 4.086 1.00 0.00 H new ATOM 0 HB3 SER A 106 2.744 23.224 3.092 1.00 0.00 H new ATOM 0 HG SER A 106 2.307 22.519 5.257 1.00 0.00 H new ATOM 571 N GLY A 107 6.458 21.255 3.002 1.00 0.00 N ATOM 572 CA GLY A 107 7.627 20.629 3.594 1.00 0.00 C ATOM 573 C GLY A 107 8.249 19.587 2.686 1.00 0.00 C ATOM 574 O GLY A 107 7.837 18.429 2.732 1.00 0.00 O ATOM 0 H GLY A 107 6.662 21.995 2.330 1.00 0.00 H new ATOM 0 HA2 GLY A 107 8.368 21.395 3.824 1.00 0.00 H new ATOM 0 HA3 GLY A 107 7.347 20.163 4.538 1.00 0.00 H new TER 578 GLY A 107 HETATM 579 ZN ZN A 201 3.903 0.054 2.205 1.00 0.00 ZN