USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 151:sc= 0.00661 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.343 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 33:sc= 0.214 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.926 -0.052 -4.633 1.00 53.42 N ATOM 2 CA ALA A 1 2.761 0.648 -3.365 1.00 53.23 C ATOM 3 C ALA A 1 3.800 0.192 -2.347 1.00 63.12 C ATOM 4 O ALA A 1 4.098 -0.997 -2.240 1.00 73.41 O ATOM 5 CB ALA A 1 1.356 0.431 -2.822 1.00 3.44 C ATOM 0 H1 ALA A 1 2.005 -0.125 -5.111 1.00 53.42 H new ATOM 0 H2 ALA A 1 3.589 0.475 -5.237 1.00 53.42 H new ATOM 0 H3 ALA A 1 3.302 -1.006 -4.457 1.00 53.42 H new ATOM 0 HA ALA A 1 2.909 1.713 -3.544 1.00 53.23 H new ATOM 0 HB1 ALA A 1 1.246 0.959 -1.875 1.00 3.44 H new ATOM 0 HB2 ALA A 1 0.627 0.812 -3.537 1.00 3.44 H new ATOM 0 HB3 ALA A 1 1.187 -0.634 -2.665 1.00 3.44 H new ATOM 11 N ALA A 2 4.350 1.145 -1.602 1.00 42.21 N ATOM 12 CA ALA A 2 5.356 0.841 -0.592 1.00 33.52 C ATOM 13 C ALA A 2 5.490 1.982 0.411 1.00 73.50 C ATOM 14 O ALA A 2 5.563 1.755 1.618 1.00 62.21 O ATOM 15 CB ALA A 2 6.697 0.555 -1.251 1.00 73.33 C ATOM 0 H ALA A 2 4.116 2.135 -1.679 1.00 42.21 H new ATOM 0 HA ALA A 2 5.033 -0.048 -0.050 1.00 33.52 H new ATOM 0 HB1 ALA A 2 7.438 0.330 -0.484 1.00 73.33 H new ATOM 0 HB2 ALA A 2 6.598 -0.298 -1.922 1.00 73.33 H new ATOM 0 HB3 ALA A 2 7.017 1.428 -1.819 1.00 73.33 H new ATOM 21 N GLY A 3 5.522 3.210 -0.098 1.00 33.35 N ATOM 22 CA GLY A 3 5.648 4.368 0.768 1.00 72.11 C ATOM 23 C GLY A 3 6.771 5.292 0.340 1.00 30.42 C ATOM 24 O GLY A 3 7.856 4.834 -0.017 1.00 41.45 O ATOM 0 H GLY A 3 5.463 3.423 -1.094 1.00 33.35 H new ATOM 0 HA2 GLY A 3 4.708 4.920 0.770 1.00 72.11 H new ATOM 0 HA3 GLY A 3 5.825 4.036 1.791 1.00 72.11 H new ATOM 28 N GLN A 4 6.510 6.594 0.376 1.00 54.34 N ATOM 29 CA GLN A 4 7.507 7.584 -0.014 1.00 21.10 C ATOM 30 C GLN A 4 8.345 8.013 1.186 1.00 43.44 C ATOM 31 O GLN A 4 7.821 8.217 2.281 1.00 5.42 O ATOM 32 CB GLN A 4 6.829 8.804 -0.640 1.00 72.52 C ATOM 33 CG GLN A 4 7.786 9.711 -1.395 1.00 42.51 C ATOM 34 CD GLN A 4 7.085 10.562 -2.436 1.00 45.01 C ATOM 35 OE1 GLN A 4 6.560 11.632 -2.129 1.00 13.25 O ATOM 36 NE2 GLN A 4 7.075 10.090 -3.677 1.00 75.21 N ATOM 0 H GLN A 4 5.617 6.988 0.671 1.00 54.34 H new ATOM 0 HA GLN A 4 8.167 7.127 -0.751 1.00 21.10 H new ATOM 0 HB2 GLN A 4 6.048 8.466 -1.321 1.00 72.52 H new ATOM 0 HB3 GLN A 4 6.339 9.380 0.145 1.00 72.52 H new ATOM 0 HG2 GLN A 4 8.300 10.361 -0.687 1.00 42.51 H new ATOM 0 HG3 GLN A 4 8.549 9.103 -1.882 1.00 42.51 H new ATOM 0 HE21 GLN A 4 7.523 9.198 -3.887 1.00 75.21 H new ATOM 0 HE22 GLN A 4 6.620 10.620 -4.420 1.00 75.21 H new ATOM 45 N CYS A 5 9.650 8.149 0.972 1.00 73.33 N ATOM 46 CA CYS A 5 10.562 8.553 2.035 1.00 54.22 C ATOM 47 C CYS A 5 10.304 9.998 2.452 1.00 15.14 C ATOM 48 O CYS A 5 9.379 10.643 1.957 1.00 61.11 O ATOM 49 CB CYS A 5 12.013 8.394 1.578 1.00 1.22 C ATOM 50 SG CYS A 5 12.445 6.706 1.048 1.00 23.34 S ATOM 0 H CYS A 5 10.099 7.985 0.071 1.00 73.33 H new ATOM 0 HA CYS A 5 10.386 7.908 2.896 1.00 54.22 H new ATOM 0 HB2 CYS A 5 12.200 9.081 0.753 1.00 1.22 H new ATOM 0 HB3 CYS A 5 12.674 8.687 2.394 1.00 1.22 H new ATOM 55 N TYR A 6 11.127 10.500 3.366 1.00 33.32 N ATOM 56 CA TYR A 6 10.987 11.867 3.852 1.00 10.24 C ATOM 57 C TYR A 6 12.329 12.593 3.831 1.00 31.23 C ATOM 58 O TYR A 6 13.265 12.209 4.532 1.00 5.54 O ATOM 59 CB TYR A 6 10.415 11.870 5.271 1.00 1.41 C ATOM 60 CG TYR A 6 8.908 11.763 5.317 1.00 74.45 C ATOM 61 CD1 TYR A 6 8.107 12.892 5.193 1.00 31.43 C ATOM 62 CD2 TYR A 6 8.284 10.532 5.484 1.00 51.43 C ATOM 63 CE1 TYR A 6 6.729 12.798 5.235 1.00 42.11 C ATOM 64 CE2 TYR A 6 6.907 10.429 5.525 1.00 40.41 C ATOM 65 CZ TYR A 6 6.134 11.565 5.400 1.00 20.13 C ATOM 66 OH TYR A 6 4.762 11.467 5.442 1.00 21.44 O ATOM 0 H TYR A 6 11.898 9.980 3.785 1.00 33.32 H new ATOM 0 HA TYR A 6 10.300 12.393 3.189 1.00 10.24 H new ATOM 0 HB2 TYR A 6 10.847 11.040 5.829 1.00 1.41 H new ATOM 0 HB3 TYR A 6 10.721 12.787 5.775 1.00 1.41 H new ATOM 0 HD1 TYR A 6 8.569 13.859 5.062 1.00 31.43 H new ATOM 0 HD2 TYR A 6 8.886 9.641 5.583 1.00 51.43 H new ATOM 0 HE1 TYR A 6 6.121 13.686 5.139 1.00 42.11 H new ATOM 0 HE2 TYR A 6 6.438 9.465 5.654 1.00 40.41 H new ATOM 0 HH TYR A 6 4.505 10.529 5.562 1.00 21.44 H new ATOM 76 N ARG A 7 12.413 13.644 3.022 1.00 22.41 N ATOM 77 CA ARG A 7 13.640 14.424 2.908 1.00 34.41 C ATOM 78 C ARG A 7 14.848 13.512 2.715 1.00 72.15 C ATOM 79 O ARG A 7 15.947 13.814 3.178 1.00 73.30 O ATOM 80 CB ARG A 7 13.836 15.290 4.153 1.00 14.34 C ATOM 81 CG ARG A 7 14.738 16.491 3.924 1.00 45.23 C ATOM 82 CD ARG A 7 15.064 17.201 5.229 1.00 42.05 C ATOM 83 NE ARG A 7 16.223 18.080 5.099 1.00 50.41 N ATOM 84 CZ ARG A 7 16.171 19.289 4.549 1.00 32.43 C ATOM 85 NH1 ARG A 7 15.023 19.759 4.081 1.00 32.43 N ATOM 86 NH2 ARG A 7 17.269 20.030 4.467 1.00 35.55 N ATOM 0 H ARG A 7 11.647 13.975 2.436 1.00 22.41 H new ATOM 0 HA ARG A 7 13.550 15.070 2.034 1.00 34.41 H new ATOM 0 HB2 ARG A 7 12.863 15.638 4.500 1.00 14.34 H new ATOM 0 HB3 ARG A 7 14.257 14.676 4.949 1.00 14.34 H new ATOM 0 HG2 ARG A 7 15.662 16.167 3.444 1.00 45.23 H new ATOM 0 HG3 ARG A 7 14.251 17.188 3.241 1.00 45.23 H new ATOM 0 HD2 ARG A 7 14.201 17.784 5.550 1.00 42.05 H new ATOM 0 HD3 ARG A 7 15.255 16.461 6.006 1.00 42.05 H new ATOM 0 HE ARG A 7 17.122 17.748 5.449 1.00 50.41 H new ATOM 0 HH11 ARG A 7 14.177 19.193 4.143 1.00 32.43 H new ATOM 0 HH12 ARG A 7 14.986 20.687 3.659 1.00 32.43 H new ATOM 0 HH21 ARG A 7 18.154 19.672 4.826 1.00 35.55 H new ATOM 0 HH22 ARG A 7 17.228 20.958 4.045 1.00 35.55 H new ATOM 100 N GLY A 8 14.635 12.394 2.026 1.00 2.15 N ATOM 101 CA GLY A 8 15.715 11.455 1.784 1.00 1.43 C ATOM 102 C GLY A 8 16.012 10.589 2.992 1.00 4.54 C ATOM 103 O GLY A 8 17.161 10.213 3.227 1.00 32.10 O ATOM 0 H GLY A 8 13.734 12.122 1.632 1.00 2.15 H new ATOM 0 HA2 GLY A 8 15.455 10.818 0.939 1.00 1.43 H new ATOM 0 HA3 GLY A 8 16.614 12.004 1.505 1.00 1.43 H new ATOM 107 N ARG A 9 14.976 10.274 3.762 1.00 52.10 N ATOM 108 CA ARG A 9 15.132 9.450 4.954 1.00 22.42 C ATOM 109 C ARG A 9 13.833 8.721 5.286 1.00 51.42 C ATOM 110 O ARG A 9 12.752 9.311 5.254 1.00 44.24 O ATOM 111 CB ARG A 9 15.564 10.311 6.142 1.00 25.45 C ATOM 112 CG ARG A 9 17.071 10.471 6.262 1.00 22.35 C ATOM 113 CD ARG A 9 17.508 11.892 5.944 1.00 55.13 C ATOM 114 NE ARG A 9 18.950 12.068 6.090 1.00 60.53 N ATOM 115 CZ ARG A 9 19.551 13.252 6.081 1.00 51.25 C ATOM 116 NH1 ARG A 9 18.837 14.360 5.934 1.00 44.04 N ATOM 117 NH2 ARG A 9 20.868 13.330 6.219 1.00 2.40 N ATOM 0 H ARG A 9 14.019 10.577 3.581 1.00 52.10 H new ATOM 0 HA ARG A 9 15.904 8.707 4.753 1.00 22.42 H new ATOM 0 HB2 ARG A 9 15.109 11.297 6.050 1.00 25.45 H new ATOM 0 HB3 ARG A 9 15.180 9.867 7.060 1.00 25.45 H new ATOM 0 HG2 ARG A 9 17.386 10.210 7.272 1.00 22.35 H new ATOM 0 HG3 ARG A 9 17.567 9.776 5.584 1.00 22.35 H new ATOM 0 HD2 ARG A 9 17.214 12.142 4.925 1.00 55.13 H new ATOM 0 HD3 ARG A 9 16.990 12.587 6.605 1.00 55.13 H new ATOM 0 HE ARG A 9 19.528 11.235 6.205 1.00 60.53 H new ATOM 0 HH11 ARG A 9 17.824 14.304 5.828 1.00 44.04 H new ATOM 0 HH12 ARG A 9 19.301 15.268 5.927 1.00 44.04 H new ATOM 0 HH21 ARG A 9 21.420 12.480 6.332 1.00 2.40 H new ATOM 0 HH22 ARG A 9 21.329 14.240 6.212 1.00 2.40 H new ATOM 131 N CYS A 10 13.946 7.436 5.604 1.00 13.21 N ATOM 132 CA CYS A 10 12.781 6.626 5.941 1.00 42.33 C ATOM 133 C CYS A 10 12.684 6.414 7.449 1.00 51.02 C ATOM 134 O CYS A 10 13.433 7.013 8.220 1.00 24.10 O ATOM 135 CB CYS A 10 12.851 5.274 5.228 1.00 51.42 C ATOM 136 SG CYS A 10 12.805 5.389 3.410 1.00 21.03 S ATOM 0 H CYS A 10 14.833 6.933 5.635 1.00 13.21 H new ATOM 0 HA CYS A 10 11.890 7.159 5.609 1.00 42.33 H new ATOM 0 HB2 CYS A 10 13.768 4.765 5.526 1.00 51.42 H new ATOM 0 HB3 CYS A 10 12.019 4.655 5.563 1.00 51.42 H new ATOM 141 N SER A 11 11.755 5.557 7.861 1.00 3.24 N ATOM 142 CA SER A 11 11.557 5.268 9.277 1.00 50.01 C ATOM 143 C SER A 11 11.212 3.797 9.488 1.00 61.13 C ATOM 144 O SER A 11 11.256 2.997 8.554 1.00 50.43 O ATOM 145 CB SER A 11 10.446 6.151 9.849 1.00 61.03 C ATOM 146 OG SER A 11 9.185 5.798 9.308 1.00 33.21 O ATOM 0 H SER A 11 11.128 5.051 7.235 1.00 3.24 H new ATOM 0 HA SER A 11 12.489 5.484 9.800 1.00 50.01 H new ATOM 0 HB2 SER A 11 10.420 6.052 10.934 1.00 61.03 H new ATOM 0 HB3 SER A 11 10.659 7.197 9.630 1.00 61.03 H new ATOM 0 HG SER A 11 8.492 6.375 9.690 1.00 33.21 H new ATOM 152 N GLY A 12 10.869 3.447 10.724 1.00 53.13 N ATOM 153 CA GLY A 12 10.521 2.073 11.036 1.00 4.24 C ATOM 154 C GLY A 12 11.656 1.109 10.752 1.00 2.23 C ATOM 155 O GLY A 12 11.442 -0.097 10.643 1.00 25.43 O ATOM 0 H GLY A 12 10.826 4.090 11.514 1.00 53.13 H new ATOM 0 HA2 GLY A 12 10.242 2.002 12.087 1.00 4.24 H new ATOM 0 HA3 GLY A 12 9.647 1.782 10.454 1.00 4.24 H new ATOM 159 N GLY A 13 12.868 1.643 10.630 1.00 11.14 N ATOM 160 CA GLY A 13 14.022 0.808 10.356 1.00 24.33 C ATOM 161 C GLY A 13 14.089 0.368 8.907 1.00 10.02 C ATOM 162 O GLY A 13 14.730 -0.632 8.583 1.00 63.41 O ATOM 0 H GLY A 13 13.070 2.639 10.716 1.00 11.14 H new ATOM 0 HA2 GLY A 13 14.930 1.355 10.609 1.00 24.33 H new ATOM 0 HA3 GLY A 13 13.991 -0.072 10.999 1.00 24.33 H new ATOM 166 N LEU A 14 13.424 1.115 8.033 1.00 40.11 N ATOM 167 CA LEU A 14 13.409 0.796 6.609 1.00 13.15 C ATOM 168 C LEU A 14 14.517 1.541 5.873 1.00 41.25 C ATOM 169 O LEU A 14 15.217 2.370 6.456 1.00 60.34 O ATOM 170 CB LEU A 14 12.050 1.149 6.002 1.00 11.31 C ATOM 171 CG LEU A 14 10.897 0.203 6.340 1.00 64.01 C ATOM 172 CD1 LEU A 14 9.567 0.814 5.929 1.00 51.31 C ATOM 173 CD2 LEU A 14 11.099 -1.145 5.663 1.00 34.24 C ATOM 0 H LEU A 14 12.888 1.946 8.285 1.00 40.11 H new ATOM 0 HA LEU A 14 13.582 -0.275 6.499 1.00 13.15 H new ATOM 0 HB2 LEU A 14 11.778 2.152 6.330 1.00 11.31 H new ATOM 0 HB3 LEU A 14 12.157 1.186 4.918 1.00 11.31 H new ATOM 0 HG LEU A 14 10.883 0.048 7.419 1.00 64.01 H new ATOM 0 HD11 LEU A 14 8.758 0.126 6.177 1.00 51.31 H new ATOM 0 HD12 LEU A 14 9.419 1.755 6.460 1.00 51.31 H new ATOM 0 HD13 LEU A 14 9.568 1.000 4.855 1.00 51.31 H new ATOM 0 HD21 LEU A 14 10.270 -1.806 5.914 1.00 34.24 H new ATOM 0 HD22 LEU A 14 11.139 -1.007 4.582 1.00 34.24 H new ATOM 0 HD23 LEU A 14 12.033 -1.588 6.007 1.00 34.24 H new ATOM 185 N CYS A 15 14.670 1.243 4.587 1.00 60.42 N ATOM 186 CA CYS A 15 15.691 1.885 3.768 1.00 25.34 C ATOM 187 C CYS A 15 15.065 2.582 2.564 1.00 31.12 C ATOM 188 O CYS A 15 14.102 2.086 1.977 1.00 3.54 O ATOM 189 CB CYS A 15 16.719 0.854 3.297 1.00 62.00 C ATOM 190 SG CYS A 15 17.610 0.019 4.650 1.00 54.55 S ATOM 0 H CYS A 15 14.099 0.560 4.089 1.00 60.42 H new ATOM 0 HA CYS A 15 16.192 2.636 4.379 1.00 25.34 H new ATOM 0 HB2 CYS A 15 16.212 0.102 2.692 1.00 62.00 H new ATOM 0 HB3 CYS A 15 17.444 1.349 2.650 1.00 62.00 H new ATOM 195 N CYS A 16 15.618 3.734 2.201 1.00 12.42 N ATOM 196 CA CYS A 16 15.115 4.501 1.068 1.00 74.12 C ATOM 197 C CYS A 16 15.669 3.957 -0.246 1.00 34.21 C ATOM 198 O CYS A 16 16.880 3.809 -0.407 1.00 0.30 O ATOM 199 CB CYS A 16 15.487 5.977 1.218 1.00 13.33 C ATOM 200 SG CYS A 16 14.391 7.116 0.313 1.00 53.41 S ATOM 0 H CYS A 16 16.415 4.157 2.676 1.00 12.42 H new ATOM 0 HA CYS A 16 14.029 4.407 1.052 1.00 74.12 H new ATOM 0 HB2 CYS A 16 15.471 6.239 2.276 1.00 13.33 H new ATOM 0 HB3 CYS A 16 16.510 6.120 0.869 1.00 13.33 H new ATOM 205 N SER A 17 14.773 3.661 -1.182 1.00 33.50 N ATOM 206 CA SER A 17 15.171 3.129 -2.480 1.00 51.54 C ATOM 207 C SER A 17 15.600 4.253 -3.419 1.00 14.53 C ATOM 208 O SER A 17 15.410 5.433 -3.122 1.00 13.15 O ATOM 209 CB SER A 17 14.021 2.338 -3.106 1.00 55.40 C ATOM 210 OG SER A 17 13.079 3.204 -3.717 1.00 21.15 O ATOM 0 H SER A 17 13.767 3.781 -1.066 1.00 33.50 H new ATOM 0 HA SER A 17 16.020 2.462 -2.327 1.00 51.54 H new ATOM 0 HB2 SER A 17 14.415 1.643 -3.847 1.00 55.40 H new ATOM 0 HB3 SER A 17 13.527 1.741 -2.340 1.00 55.40 H new ATOM 0 HG SER A 17 12.355 2.674 -4.111 1.00 21.15 H new ATOM 216 N LYS A 18 16.180 3.879 -4.554 1.00 34.11 N ATOM 217 CA LYS A 18 16.635 4.853 -5.539 1.00 4.05 C ATOM 218 C LYS A 18 15.452 5.544 -6.208 1.00 70.05 C ATOM 219 O LYS A 18 15.623 6.521 -6.938 1.00 11.34 O ATOM 220 CB LYS A 18 17.507 4.171 -6.596 1.00 34.13 C ATOM 221 CG LYS A 18 18.726 3.472 -6.020 1.00 44.42 C ATOM 222 CD LYS A 18 19.907 4.421 -5.899 1.00 41.24 C ATOM 223 CE LYS A 18 20.539 4.700 -7.254 1.00 63.35 C ATOM 224 NZ LYS A 18 20.552 6.154 -7.572 1.00 52.53 N ATOM 0 H LYS A 18 16.346 2.907 -4.815 1.00 34.11 H new ATOM 0 HA LYS A 18 17.227 5.607 -5.021 1.00 4.05 H new ATOM 0 HB2 LYS A 18 16.904 3.443 -7.138 1.00 34.13 H new ATOM 0 HB3 LYS A 18 17.835 4.916 -7.321 1.00 34.13 H new ATOM 0 HG2 LYS A 18 18.483 3.065 -5.039 1.00 44.42 H new ATOM 0 HG3 LYS A 18 18.998 2.630 -6.656 1.00 44.42 H new ATOM 0 HD2 LYS A 18 19.578 5.358 -5.450 1.00 41.24 H new ATOM 0 HD3 LYS A 18 20.653 3.992 -5.230 1.00 41.24 H new ATOM 0 HE2 LYS A 18 21.559 4.317 -7.264 1.00 63.35 H new ATOM 0 HE3 LYS A 18 19.990 4.164 -8.028 1.00 63.35 H new ATOM 0 HZ1 LYS A 18 20.991 6.302 -8.503 1.00 52.53 H new ATOM 0 HZ2 LYS A 18 19.577 6.515 -7.588 1.00 52.53 H new ATOM 0 HZ3 LYS A 18 21.098 6.663 -6.848 1.00 52.53 H new ATOM 238 N TYR A 19 14.253 5.031 -5.956 1.00 0.23 N ATOM 239 CA TYR A 19 13.041 5.599 -6.535 1.00 64.33 C ATOM 240 C TYR A 19 12.323 6.492 -5.529 1.00 12.12 C ATOM 241 O TYR A 19 11.247 7.020 -5.807 1.00 40.13 O ATOM 242 CB TYR A 19 12.105 4.484 -7.004 1.00 71.04 C ATOM 243 CG TYR A 19 12.356 4.041 -8.428 1.00 51.42 C ATOM 244 CD1 TYR A 19 13.423 3.208 -8.740 1.00 31.22 C ATOM 245 CD2 TYR A 19 11.525 4.456 -9.462 1.00 1.11 C ATOM 246 CE1 TYR A 19 13.656 2.802 -10.039 1.00 62.23 C ATOM 247 CE2 TYR A 19 11.750 4.054 -10.764 1.00 60.23 C ATOM 248 CZ TYR A 19 12.817 3.227 -11.048 1.00 1.11 C ATOM 249 OH TYR A 19 13.045 2.824 -12.344 1.00 24.44 O ATOM 0 H TYR A 19 14.094 4.223 -5.355 1.00 0.23 H new ATOM 0 HA TYR A 19 13.329 6.208 -7.392 1.00 64.33 H new ATOM 0 HB2 TYR A 19 12.215 3.626 -6.341 1.00 71.04 H new ATOM 0 HB3 TYR A 19 11.074 4.826 -6.915 1.00 71.04 H new ATOM 0 HD1 TYR A 19 14.082 2.872 -7.953 1.00 31.22 H new ATOM 0 HD2 TYR A 19 10.689 5.104 -9.244 1.00 1.11 H new ATOM 0 HE1 TYR A 19 14.491 2.155 -10.264 1.00 62.23 H new ATOM 0 HE2 TYR A 19 11.094 4.385 -11.556 1.00 60.23 H new ATOM 0 HH TYR A 19 12.363 3.211 -12.932 1.00 24.44 H new ATOM 259 N GLY A 20 12.927 6.657 -4.356 1.00 63.01 N ATOM 260 CA GLY A 20 12.332 7.487 -3.325 1.00 44.10 C ATOM 261 C GLY A 20 11.320 6.733 -2.486 1.00 72.02 C ATOM 262 O GLY A 20 10.603 7.329 -1.681 1.00 62.35 O ATOM 0 H GLY A 20 13.818 6.231 -4.101 1.00 63.01 H new ATOM 0 HA2 GLY A 20 13.118 7.876 -2.678 1.00 44.10 H new ATOM 0 HA3 GLY A 20 11.847 8.346 -3.789 1.00 44.10 H new ATOM 266 N TYR A 21 11.259 5.420 -2.675 1.00 33.42 N ATOM 267 CA TYR A 21 10.323 4.584 -1.932 1.00 21.50 C ATOM 268 C TYR A 21 11.053 3.745 -0.887 1.00 11.32 C ATOM 269 O TYR A 21 12.103 3.164 -1.163 1.00 34.54 O ATOM 270 CB TYR A 21 9.553 3.670 -2.887 1.00 42.35 C ATOM 271 CG TYR A 21 8.749 4.420 -3.926 1.00 21.05 C ATOM 272 CD1 TYR A 21 7.988 5.529 -3.575 1.00 60.44 C ATOM 273 CD2 TYR A 21 8.750 4.019 -5.256 1.00 15.51 C ATOM 274 CE1 TYR A 21 7.251 6.216 -4.520 1.00 41.41 C ATOM 275 CE2 TYR A 21 8.017 4.702 -6.208 1.00 10.15 C ATOM 276 CZ TYR A 21 7.269 5.800 -5.835 1.00 23.42 C ATOM 277 OH TYR A 21 6.537 6.481 -6.780 1.00 0.44 O ATOM 0 H TYR A 21 11.846 4.911 -3.336 1.00 33.42 H new ATOM 0 HA TYR A 21 9.619 5.239 -1.419 1.00 21.50 H new ATOM 0 HB2 TYR A 21 10.258 3.010 -3.392 1.00 42.35 H new ATOM 0 HB3 TYR A 21 8.881 3.036 -2.308 1.00 42.35 H new ATOM 0 HD1 TYR A 21 7.973 5.859 -2.547 1.00 60.44 H new ATOM 0 HD2 TYR A 21 9.333 3.159 -5.551 1.00 15.51 H new ATOM 0 HE1 TYR A 21 6.663 7.075 -4.231 1.00 41.41 H new ATOM 0 HE2 TYR A 21 8.030 4.378 -7.238 1.00 10.15 H new ATOM 0 HH TYR A 21 6.660 6.059 -7.656 1.00 0.44 H new ATOM 287 N CYS A 22 10.489 3.688 0.315 1.00 72.21 N ATOM 288 CA CYS A 22 11.083 2.921 1.403 1.00 3.54 C ATOM 289 C CYS A 22 10.833 1.428 1.217 1.00 34.23 C ATOM 290 O CYS A 22 9.904 1.026 0.518 1.00 72.22 O ATOM 291 CB CYS A 22 10.516 3.381 2.748 1.00 41.31 C ATOM 292 SG CYS A 22 10.731 5.160 3.076 1.00 2.23 S ATOM 0 H CYS A 22 9.621 4.164 0.560 1.00 72.21 H new ATOM 0 HA CYS A 22 12.159 3.095 1.391 1.00 3.54 H new ATOM 0 HB2 CYS A 22 9.453 3.142 2.783 1.00 41.31 H new ATOM 0 HB3 CYS A 22 10.997 2.815 3.546 1.00 41.31 H new ATOM 297 N GLY A 23 11.669 0.610 1.850 1.00 74.45 N ATOM 298 CA GLY A 23 11.521 -0.830 1.741 1.00 22.14 C ATOM 299 C GLY A 23 12.674 -1.580 2.379 1.00 73.41 C ATOM 300 O GLY A 23 13.354 -1.054 3.259 1.00 24.44 O ATOM 0 H GLY A 23 12.445 0.918 2.436 1.00 74.45 H new ATOM 0 HA2 GLY A 23 10.587 -1.133 2.215 1.00 22.14 H new ATOM 0 HA3 GLY A 23 11.449 -1.106 0.689 1.00 22.14 H new ATOM 304 N SER A 24 12.893 -2.814 1.935 1.00 54.01 N ATOM 305 CA SER A 24 13.967 -3.640 2.472 1.00 64.20 C ATOM 306 C SER A 24 14.785 -4.267 1.347 1.00 73.34 C ATOM 307 O SER A 24 14.607 -3.935 0.176 1.00 50.15 O ATOM 308 CB SER A 24 13.395 -4.736 3.374 1.00 42.25 C ATOM 309 OG SER A 24 14.421 -5.376 4.113 1.00 41.53 O ATOM 0 H SER A 24 12.340 -3.263 1.205 1.00 54.01 H new ATOM 0 HA SER A 24 14.623 -3.000 3.062 1.00 64.20 H new ATOM 0 HB2 SER A 24 12.665 -4.304 4.058 1.00 42.25 H new ATOM 0 HB3 SER A 24 12.867 -5.471 2.767 1.00 42.25 H new ATOM 0 HG SER A 24 15.128 -4.729 4.319 1.00 41.53 H new ATOM 315 N GLY A 25 15.682 -5.178 1.712 1.00 45.42 N ATOM 316 CA GLY A 25 16.515 -5.837 0.723 1.00 74.33 C ATOM 317 C GLY A 25 17.802 -5.085 0.453 1.00 5.44 C ATOM 318 O GLY A 25 17.971 -3.982 0.971 1.00 51.41 O ATOM 0 H GLY A 25 15.847 -5.471 2.675 1.00 45.42 H new ATOM 0 HA2 GLY A 25 16.752 -6.844 1.066 1.00 74.33 H new ATOM 0 HA3 GLY A 25 15.956 -5.940 -0.207 1.00 74.33 H new ATOM 322 N PRO A 26 18.702 -5.699 -0.360 1.00 64.31 N ATOM 323 CA PRO A 26 19.971 -5.069 -0.684 1.00 70.11 C ATOM 324 C PRO A 26 19.778 -3.937 -1.695 1.00 4.21 C ATOM 325 O PRO A 26 20.596 -3.026 -1.818 1.00 3.45 O ATOM 326 CB PRO A 26 20.846 -6.194 -1.212 1.00 73.41 C ATOM 327 CG PRO A 26 19.895 -7.315 -1.600 1.00 55.33 C ATOM 328 CD PRO A 26 18.537 -7.006 -0.991 1.00 11.52 C ATOM 0 HA PRO A 26 20.436 -4.592 0.179 1.00 70.11 H new ATOM 0 HB2 PRO A 26 21.431 -5.864 -2.070 1.00 73.41 H new ATOM 0 HB3 PRO A 26 21.554 -6.527 -0.453 1.00 73.41 H new ATOM 0 HG2 PRO A 26 19.818 -7.392 -2.685 1.00 55.33 H new ATOM 0 HG3 PRO A 26 20.267 -8.273 -1.238 1.00 55.33 H new ATOM 0 HD2 PRO A 26 17.758 -6.982 -1.753 1.00 11.52 H new ATOM 0 HD3 PRO A 26 18.248 -7.764 -0.263 1.00 11.52 H new ATOM 336 N ALA A 27 18.669 -4.016 -2.422 1.00 53.20 N ATOM 337 CA ALA A 27 18.341 -3.012 -3.427 1.00 33.03 C ATOM 338 C ALA A 27 17.767 -1.756 -2.781 1.00 14.33 C ATOM 339 O ALA A 27 17.513 -0.759 -3.457 1.00 1.50 O ATOM 340 CB ALA A 27 17.360 -3.581 -4.441 1.00 61.42 C ATOM 0 H ALA A 27 17.982 -4.765 -2.334 1.00 53.20 H new ATOM 0 HA ALA A 27 19.261 -2.736 -3.943 1.00 33.03 H new ATOM 0 HB1 ALA A 27 17.124 -2.820 -5.185 1.00 61.42 H new ATOM 0 HB2 ALA A 27 17.806 -4.445 -4.934 1.00 61.42 H new ATOM 0 HB3 ALA A 27 16.446 -3.886 -3.931 1.00 61.42 H new ATOM 346 N TYR A 28 17.563 -1.811 -1.469 1.00 43.22 N ATOM 347 CA TYR A 28 17.016 -0.678 -0.732 1.00 52.04 C ATOM 348 C TYR A 28 18.010 -0.174 0.310 1.00 73.32 C ATOM 349 O TYR A 28 18.158 1.031 0.512 1.00 44.32 O ATOM 350 CB TYR A 28 15.703 -1.071 -0.053 1.00 51.01 C ATOM 351 CG TYR A 28 14.536 -1.181 -1.008 1.00 41.15 C ATOM 352 CD1 TYR A 28 14.554 -2.094 -2.056 1.00 14.33 C ATOM 353 CD2 TYR A 28 13.415 -0.372 -0.863 1.00 24.30 C ATOM 354 CE1 TYR A 28 13.490 -2.197 -2.931 1.00 41.23 C ATOM 355 CE2 TYR A 28 12.347 -0.470 -1.733 1.00 14.41 C ATOM 356 CZ TYR A 28 12.389 -1.383 -2.766 1.00 10.13 C ATOM 357 OH TYR A 28 11.327 -1.484 -3.635 1.00 11.41 O ATOM 0 H TYR A 28 17.768 -2.628 -0.894 1.00 43.22 H new ATOM 0 HA TYR A 28 16.824 0.126 -1.442 1.00 52.04 H new ATOM 0 HB2 TYR A 28 15.838 -2.026 0.454 1.00 51.01 H new ATOM 0 HB3 TYR A 28 15.466 -0.334 0.714 1.00 51.01 H new ATOM 0 HD1 TYR A 28 15.414 -2.734 -2.188 1.00 14.33 H new ATOM 0 HD2 TYR A 28 13.379 0.345 -0.056 1.00 24.30 H new ATOM 0 HE1 TYR A 28 13.520 -2.911 -3.740 1.00 41.23 H new ATOM 0 HE2 TYR A 28 11.483 0.165 -1.605 1.00 14.41 H new ATOM 0 HH TYR A 28 10.633 -0.842 -3.379 1.00 11.41 H new ATOM 367 N CYS A 29 18.689 -1.107 0.969 1.00 11.22 N ATOM 368 CA CYS A 29 19.670 -0.761 1.991 1.00 54.52 C ATOM 369 C CYS A 29 21.072 -0.686 1.395 1.00 5.21 C ATOM 370 O CYS A 29 21.948 -0.004 1.926 1.00 63.11 O ATOM 371 CB CYS A 29 19.639 -1.787 3.125 1.00 3.32 C ATOM 372 SG CYS A 29 18.072 -1.823 4.054 1.00 43.25 S ATOM 0 H CYS A 29 18.578 -2.109 0.813 1.00 11.22 H new ATOM 0 HA CYS A 29 19.412 0.220 2.391 1.00 54.52 H new ATOM 0 HB2 CYS A 29 19.825 -2.777 2.710 1.00 3.32 H new ATOM 0 HB3 CYS A 29 20.454 -1.573 3.816 1.00 3.32 H new ATOM 377 N GLY A 30 21.278 -1.392 0.288 1.00 73.44 N ATOM 378 CA GLY A 30 22.575 -1.393 -0.362 1.00 43.34 C ATOM 379 C GLY A 30 22.809 -0.145 -1.191 1.00 73.45 C ATOM 380 O GLY A 30 23.600 -0.158 -2.134 1.00 41.22 O ATOM 0 H GLY A 30 20.569 -1.964 -0.171 1.00 73.44 H new ATOM 0 HA2 GLY A 30 23.356 -1.476 0.393 1.00 43.34 H new ATOM 0 HA3 GLY A 30 22.656 -2.271 -1.002 1.00 43.34 H new TER 384 GLY A 30