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+ -167:sc= -0.0328 (180deg=-0.25) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.076) 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= 0.366 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 -112:sc= 0.172 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.578 1.835 -1.210 1.00 4.23 N ATOM 2 CA ALA A 1 2.340 0.762 -1.837 1.00 32.14 C ATOM 3 C ALA A 1 3.647 0.510 -1.093 1.00 64.15 C ATOM 4 O ALA A 1 4.178 -0.600 -1.111 1.00 31.34 O ATOM 5 CB ALA A 1 2.615 1.093 -3.296 1.00 21.21 C ATOM 0 H1 ALA A 1 0.610 1.841 -1.590 1.00 4.23 H new ATOM 0 H2 ALA A 1 1.546 1.683 -0.182 1.00 4.23 H new ATOM 0 H3 ALA A 1 2.034 2.748 -1.410 1.00 4.23 H new ATOM 0 HA ALA A 1 1.744 -0.150 -1.789 1.00 32.14 H new ATOM 0 HB1 ALA A 1 3.185 0.283 -3.752 1.00 21.21 H new ATOM 0 HB2 ALA A 1 1.670 1.215 -3.826 1.00 21.21 H new ATOM 0 HB3 ALA A 1 3.187 2.019 -3.357 1.00 21.21 H new ATOM 11 N ALA A 2 4.162 1.548 -0.442 1.00 61.14 N ATOM 12 CA ALA A 2 5.407 1.438 0.308 1.00 40.12 C ATOM 13 C ALA A 2 5.651 2.684 1.152 1.00 41.52 C ATOM 14 O ALA A 2 5.695 2.616 2.379 1.00 30.03 O ATOM 15 CB ALA A 2 6.575 1.202 -0.639 1.00 14.41 C ATOM 0 H ALA A 2 3.736 2.475 -0.419 1.00 61.14 H new ATOM 0 HA ALA A 2 5.322 0.585 0.982 1.00 40.12 H new ATOM 0 HB1 ALA A 2 7.498 1.122 -0.065 1.00 14.41 H new ATOM 0 HB2 ALA A 2 6.412 0.279 -1.195 1.00 14.41 H new ATOM 0 HB3 ALA A 2 6.652 2.036 -1.336 1.00 14.41 H new ATOM 21 N GLY A 3 5.810 3.824 0.485 1.00 63.33 N ATOM 22 CA GLY A 3 6.049 5.069 1.190 1.00 1.22 C ATOM 23 C GLY A 3 7.268 5.805 0.671 1.00 42.11 C ATOM 24 O GLY A 3 8.303 5.194 0.405 1.00 75.25 O ATOM 0 H GLY A 3 5.777 3.907 -0.531 1.00 63.33 H new ATOM 0 HA2 GLY A 3 5.173 5.711 1.095 1.00 1.22 H new ATOM 0 HA3 GLY A 3 6.178 4.862 2.252 1.00 1.22 H new ATOM 28 N GLN A 4 7.146 7.121 0.525 1.00 21.45 N ATOM 29 CA GLN A 4 8.247 7.940 0.032 1.00 31.40 C ATOM 30 C GLN A 4 9.113 8.438 1.184 1.00 42.42 C ATOM 31 O GLN A 4 8.607 8.777 2.254 1.00 32.21 O ATOM 32 CB GLN A 4 7.708 9.127 -0.768 1.00 23.10 C ATOM 33 CG GLN A 4 7.152 8.741 -2.129 1.00 43.33 C ATOM 34 CD GLN A 4 5.915 9.535 -2.500 1.00 71.33 C ATOM 35 OE1 GLN A 4 4.932 9.556 -1.759 1.00 74.35 O ATOM 36 NE2 GLN A 4 5.957 10.193 -3.653 1.00 1.34 N ATOM 0 H GLN A 4 6.296 7.642 0.741 1.00 21.45 H new ATOM 0 HA GLN A 4 8.864 7.322 -0.620 1.00 31.40 H new ATOM 0 HB2 GLN A 4 6.925 9.618 -0.191 1.00 23.10 H new ATOM 0 HB3 GLN A 4 8.507 9.855 -0.905 1.00 23.10 H new ATOM 0 HG2 GLN A 4 7.919 8.895 -2.888 1.00 43.33 H new ATOM 0 HG3 GLN A 4 6.911 7.678 -2.131 1.00 43.33 H new ATOM 0 HE21 GLN A 4 6.793 10.148 -4.236 1.00 1.34 H new ATOM 0 HE22 GLN A 4 5.154 10.744 -3.955 1.00 1.34 H new ATOM 45 N CYS A 5 10.422 8.481 0.958 1.00 51.11 N ATOM 46 CA CYS A 5 11.360 8.938 1.976 1.00 32.54 C ATOM 47 C CYS A 5 11.182 10.428 2.250 1.00 2.25 C ATOM 48 O CYS A 5 10.754 11.184 1.378 1.00 60.12 O ATOM 49 CB CYS A 5 12.798 8.656 1.538 1.00 43.33 C ATOM 50 SG CYS A 5 13.070 6.964 0.921 1.00 21.33 S ATOM 0 H CYS A 5 10.857 8.205 0.078 1.00 51.11 H new ATOM 0 HA CYS A 5 11.154 8.391 2.896 1.00 32.54 H new ATOM 0 HB2 CYS A 5 13.074 9.365 0.757 1.00 43.33 H new ATOM 0 HB3 CYS A 5 13.465 8.835 2.381 1.00 43.33 H new ATOM 55 N TYR A 6 11.514 10.844 3.468 1.00 63.34 N ATOM 56 CA TYR A 6 11.390 12.243 3.858 1.00 52.00 C ATOM 57 C TYR A 6 12.762 12.897 3.985 1.00 42.41 C ATOM 58 O TYR A 6 13.492 12.653 4.946 1.00 42.23 O ATOM 59 CB TYR A 6 10.633 12.360 5.182 1.00 75.52 C ATOM 60 CG TYR A 6 9.130 12.282 5.029 1.00 42.41 C ATOM 61 CD1 TYR A 6 8.375 13.428 4.812 1.00 13.34 C ATOM 62 CD2 TYR A 6 8.466 11.064 5.102 1.00 42.23 C ATOM 63 CE1 TYR A 6 7.002 13.363 4.673 1.00 71.03 C ATOM 64 CE2 TYR A 6 7.094 10.989 4.962 1.00 50.23 C ATOM 65 CZ TYR A 6 6.366 12.141 4.748 1.00 42.24 C ATOM 66 OH TYR A 6 4.999 12.071 4.609 1.00 30.21 O ATOM 0 H TYR A 6 11.871 10.232 4.202 1.00 63.34 H new ATOM 0 HA TYR A 6 10.831 12.762 3.080 1.00 52.00 H new ATOM 0 HB2 TYR A 6 10.963 11.566 5.851 1.00 75.52 H new ATOM 0 HB3 TYR A 6 10.893 13.306 5.657 1.00 75.52 H new ATOM 0 HD1 TYR A 6 8.870 14.386 4.751 1.00 13.34 H new ATOM 0 HD2 TYR A 6 9.032 10.160 5.271 1.00 42.23 H new ATOM 0 HE1 TYR A 6 6.430 14.264 4.507 1.00 71.03 H new ATOM 0 HE2 TYR A 6 6.594 10.034 5.020 1.00 50.23 H new ATOM 0 HH TYR A 6 4.710 11.138 4.686 1.00 30.21 H new ATOM 76 N ARG A 7 13.106 13.731 3.008 1.00 33.42 N ATOM 77 CA ARG A 7 14.390 14.421 3.009 1.00 70.40 C ATOM 78 C ARG A 7 15.528 13.450 3.310 1.00 3.25 C ATOM 79 O ARG A 7 16.506 13.808 3.966 1.00 14.34 O ATOM 80 CB ARG A 7 14.384 15.552 4.038 1.00 3.42 C ATOM 81 CG ARG A 7 13.396 16.662 3.718 1.00 45.25 C ATOM 82 CD ARG A 7 14.063 17.798 2.957 1.00 14.44 C ATOM 83 NE ARG A 7 15.107 18.447 3.746 1.00 35.24 N ATOM 84 CZ ARG A 7 14.858 19.301 4.733 1.00 44.54 C ATOM 85 NH1 ARG A 7 13.608 19.609 5.049 1.00 21.43 N ATOM 86 NH2 ARG A 7 15.862 19.850 5.405 1.00 43.43 N ATOM 0 H ARG A 7 12.513 13.945 2.206 1.00 33.42 H new ATOM 0 HA ARG A 7 14.549 14.843 2.017 1.00 70.40 H new ATOM 0 HB2 ARG A 7 14.148 15.138 5.018 1.00 3.42 H new ATOM 0 HB3 ARG A 7 15.386 15.977 4.104 1.00 3.42 H new ATOM 0 HG2 ARG A 7 12.574 16.260 3.126 1.00 45.25 H new ATOM 0 HG3 ARG A 7 12.965 17.045 4.643 1.00 45.25 H new ATOM 0 HD2 ARG A 7 14.494 17.412 2.033 1.00 14.44 H new ATOM 0 HD3 ARG A 7 13.312 18.535 2.674 1.00 14.44 H new ATOM 0 HE ARG A 7 16.080 18.233 3.527 1.00 35.24 H new ATOM 0 HH11 ARG A 7 12.834 19.190 4.534 1.00 21.43 H new ATOM 0 HH12 ARG A 7 13.420 20.265 5.807 1.00 21.43 H new ATOM 0 HH21 ARG A 7 16.825 19.616 5.164 1.00 43.43 H new ATOM 0 HH22 ARG A 7 15.671 20.506 6.163 1.00 43.43 H new ATOM 100 N GLY A 8 15.394 12.219 2.827 1.00 74.02 N ATOM 101 CA GLY A 8 16.417 11.216 3.055 1.00 22.04 C ATOM 102 C GLY A 8 16.164 10.405 4.311 1.00 61.03 C ATOM 103 O GLY A 8 17.089 9.824 4.879 1.00 13.03 O ATOM 0 H GLY A 8 14.594 11.898 2.281 1.00 74.02 H new ATOM 0 HA2 GLY A 8 16.462 10.546 2.196 1.00 22.04 H new ATOM 0 HA3 GLY A 8 17.389 11.703 3.131 1.00 22.04 H new ATOM 107 N ARG A 9 14.909 10.366 4.745 1.00 12.33 N ATOM 108 CA ARG A 9 14.538 9.623 5.943 1.00 34.12 C ATOM 109 C ARG A 9 13.444 8.604 5.634 1.00 2.51 C ATOM 110 O ARG A 9 12.768 8.696 4.609 1.00 33.42 O ATOM 111 CB ARG A 9 14.062 10.581 7.037 1.00 3.10 C ATOM 112 CG ARG A 9 15.119 11.584 7.469 1.00 2.42 C ATOM 113 CD ARG A 9 16.136 10.953 8.407 1.00 65.14 C ATOM 114 NE ARG A 9 17.418 10.718 7.746 1.00 14.01 N ATOM 115 CZ ARG A 9 18.257 11.689 7.403 1.00 14.21 C ATOM 116 NH1 ARG A 9 17.951 12.954 7.657 1.00 2.14 N ATOM 117 NH2 ARG A 9 19.404 11.396 6.805 1.00 61.31 N ATOM 0 H ARG A 9 14.132 10.840 4.285 1.00 12.33 H new ATOM 0 HA ARG A 9 15.420 9.089 6.296 1.00 34.12 H new ATOM 0 HB2 ARG A 9 13.185 11.121 6.679 1.00 3.10 H new ATOM 0 HB3 ARG A 9 13.747 10.001 7.905 1.00 3.10 H new ATOM 0 HG2 ARG A 9 15.629 11.978 6.590 1.00 2.42 H new ATOM 0 HG3 ARG A 9 14.640 12.428 7.965 1.00 2.42 H new ATOM 0 HD2 ARG A 9 16.286 11.603 9.269 1.00 65.14 H new ATOM 0 HD3 ARG A 9 15.744 10.008 8.784 1.00 65.14 H new ATOM 0 HE ARG A 9 17.683 9.756 7.537 1.00 14.01 H new ATOM 0 HH11 ARG A 9 17.070 13.183 8.117 1.00 2.14 H new ATOM 0 HH12 ARG A 9 18.597 13.698 7.393 1.00 2.14 H new ATOM 0 HH21 ARG A 9 19.643 10.424 6.608 1.00 61.31 H new ATOM 0 HH22 ARG A 9 20.047 12.143 6.542 1.00 61.31 H new ATOM 131 N CYS A 10 13.277 7.634 6.527 1.00 51.43 N ATOM 132 CA CYS A 10 12.267 6.598 6.350 1.00 22.20 C ATOM 133 C CYS A 10 11.753 6.104 7.699 1.00 13.02 C ATOM 134 O CYS A 10 12.296 6.452 8.747 1.00 12.15 O ATOM 135 CB CYS A 10 12.843 5.426 5.552 1.00 50.53 C ATOM 136 SG CYS A 10 12.942 5.727 3.758 1.00 63.23 S ATOM 0 H CYS A 10 13.828 7.544 7.380 1.00 51.43 H new ATOM 0 HA CYS A 10 11.432 7.030 5.798 1.00 22.20 H new ATOM 0 HB2 CYS A 10 13.841 5.200 5.928 1.00 50.53 H new ATOM 0 HB3 CYS A 10 12.229 4.543 5.728 1.00 50.53 H new ATOM 141 N SER A 11 10.702 5.291 7.664 1.00 72.21 N ATOM 142 CA SER A 11 10.111 4.752 8.883 1.00 23.42 C ATOM 143 C SER A 11 10.658 3.359 9.182 1.00 72.23 C ATOM 144 O SER A 11 11.195 2.689 8.301 1.00 71.50 O ATOM 145 CB SER A 11 8.588 4.698 8.756 1.00 34.45 C ATOM 146 OG SER A 11 8.080 5.895 8.194 1.00 12.11 O ATOM 0 H SER A 11 10.242 4.991 6.804 1.00 72.21 H new ATOM 0 HA SER A 11 10.376 5.412 9.709 1.00 23.42 H new ATOM 0 HB2 SER A 11 8.302 3.850 8.133 1.00 34.45 H new ATOM 0 HB3 SER A 11 8.144 4.537 9.738 1.00 34.45 H new ATOM 0 HG SER A 11 7.105 5.834 8.122 1.00 12.11 H new ATOM 152 N GLY A 12 10.516 2.930 10.432 1.00 24.23 N ATOM 153 CA GLY A 12 11.000 1.620 10.826 1.00 25.43 C ATOM 154 C GLY A 12 12.456 1.405 10.461 1.00 51.41 C ATOM 155 O GLY A 12 12.870 0.286 10.163 1.00 21.12 O ATOM 0 H GLY A 12 10.074 3.466 11.179 1.00 24.23 H new ATOM 0 HA2 GLY A 12 10.877 1.499 11.902 1.00 25.43 H new ATOM 0 HA3 GLY A 12 10.392 0.852 10.348 1.00 25.43 H new ATOM 159 N GLY A 13 13.235 2.483 10.482 1.00 72.11 N ATOM 160 CA GLY A 13 14.643 2.387 10.146 1.00 24.44 C ATOM 161 C GLY A 13 14.877 1.697 8.817 1.00 51.53 C ATOM 162 O GLY A 13 15.884 1.012 8.632 1.00 13.13 O ATOM 0 H GLY A 13 12.916 3.421 10.726 1.00 72.11 H new ATOM 0 HA2 GLY A 13 15.074 3.387 10.113 1.00 24.44 H new ATOM 0 HA3 GLY A 13 15.164 1.841 10.932 1.00 24.44 H new ATOM 166 N LEU A 14 13.945 1.877 7.887 1.00 13.05 N ATOM 167 CA LEU A 14 14.053 1.266 6.567 1.00 34.33 C ATOM 168 C LEU A 14 15.085 1.994 5.713 1.00 63.31 C ATOM 169 O LEU A 14 15.670 2.989 6.141 1.00 42.34 O ATOM 170 CB LEU A 14 12.693 1.278 5.865 1.00 25.45 C ATOM 171 CG LEU A 14 11.711 0.185 6.287 1.00 34.14 C ATOM 172 CD1 LEU A 14 10.318 0.485 5.754 1.00 22.43 C ATOM 173 CD2 LEU A 14 12.187 -1.177 5.804 1.00 42.14 C ATOM 0 H LEU A 14 13.106 2.441 8.023 1.00 13.05 H new ATOM 0 HA LEU A 14 14.379 0.234 6.697 1.00 34.33 H new ATOM 0 HB2 LEU A 14 12.225 2.247 6.040 1.00 25.45 H new ATOM 0 HB3 LEU A 14 12.860 1.194 4.791 1.00 25.45 H new ATOM 0 HG LEU A 14 11.665 0.165 7.376 1.00 34.14 H new ATOM 0 HD11 LEU A 14 9.632 -0.303 6.064 1.00 22.43 H new ATOM 0 HD12 LEU A 14 9.975 1.441 6.150 1.00 22.43 H new ATOM 0 HD13 LEU A 14 10.347 0.533 4.665 1.00 22.43 H new ATOM 0 HD21 LEU A 14 11.475 -1.942 6.114 1.00 42.14 H new ATOM 0 HD22 LEU A 14 12.263 -1.171 4.717 1.00 42.14 H new ATOM 0 HD23 LEU A 14 13.164 -1.395 6.235 1.00 42.14 H new ATOM 185 N CYS A 15 15.303 1.492 4.502 1.00 64.11 N ATOM 186 CA CYS A 15 16.264 2.095 3.586 1.00 72.45 C ATOM 187 C CYS A 15 15.550 2.798 2.435 1.00 50.31 C ATOM 188 O CYS A 15 14.460 2.397 2.028 1.00 75.44 O ATOM 189 CB CYS A 15 17.213 1.029 3.035 1.00 24.43 C ATOM 190 SG CYS A 15 18.433 0.424 4.245 1.00 24.44 S ATOM 0 H CYS A 15 14.827 0.669 4.132 1.00 64.11 H new ATOM 0 HA CYS A 15 16.841 2.835 4.140 1.00 72.45 H new ATOM 0 HB2 CYS A 15 16.625 0.185 2.675 1.00 24.43 H new ATOM 0 HB3 CYS A 15 17.742 1.439 2.175 1.00 24.43 H new ATOM 195 N CYS A 16 16.173 3.851 1.915 1.00 71.42 N ATOM 196 CA CYS A 16 15.599 4.611 0.812 1.00 51.34 C ATOM 197 C CYS A 16 15.992 4.002 -0.531 1.00 54.44 C ATOM 198 O CYS A 16 17.173 3.792 -0.808 1.00 15.31 O ATOM 199 CB CYS A 16 16.058 6.069 0.877 1.00 50.33 C ATOM 200 SG CYS A 16 14.953 7.236 0.018 1.00 30.24 S ATOM 0 H CYS A 16 17.076 4.197 2.240 1.00 71.42 H new ATOM 0 HA CYS A 16 14.514 4.574 0.904 1.00 51.34 H new ATOM 0 HB2 CYS A 16 16.141 6.366 1.922 1.00 50.33 H new ATOM 0 HB3 CYS A 16 17.056 6.144 0.444 1.00 50.33 H new ATOM 205 N SER A 17 14.993 3.722 -1.362 1.00 72.23 N ATOM 206 CA SER A 17 15.233 3.134 -2.675 1.00 33.10 C ATOM 207 C SER A 17 15.618 4.207 -3.689 1.00 25.04 C ATOM 208 O SER A 17 15.510 5.403 -3.416 1.00 63.24 O ATOM 209 CB SER A 17 13.989 2.385 -3.157 1.00 32.22 C ATOM 210 OG SER A 17 13.038 3.278 -3.711 1.00 64.11 O ATOM 0 H SER A 17 14.010 3.893 -1.150 1.00 72.23 H new ATOM 0 HA SER A 17 16.060 2.430 -2.584 1.00 33.10 H new ATOM 0 HB2 SER A 17 14.274 1.643 -3.903 1.00 32.22 H new ATOM 0 HB3 SER A 17 13.541 1.843 -2.324 1.00 32.22 H new ATOM 0 HG SER A 17 12.253 2.774 -4.013 1.00 64.11 H new ATOM 216 N LYS A 18 16.070 3.771 -4.860 1.00 35.32 N ATOM 217 CA LYS A 18 16.471 4.691 -5.917 1.00 0.43 C ATOM 218 C LYS A 18 15.261 5.420 -6.492 1.00 51.21 C ATOM 219 O LYS A 18 15.405 6.368 -7.265 1.00 14.25 O ATOM 220 CB LYS A 18 17.201 3.936 -7.029 1.00 63.13 C ATOM 221 CG LYS A 18 18.625 3.548 -6.668 1.00 74.21 C ATOM 222 CD LYS A 18 19.380 3.013 -7.873 1.00 74.14 C ATOM 223 CE LYS A 18 20.454 2.019 -7.462 1.00 24.55 C ATOM 224 NZ LYS A 18 21.649 2.094 -8.348 1.00 11.24 N ATOM 0 H LYS A 18 16.168 2.785 -5.101 1.00 35.32 H new ATOM 0 HA LYS A 18 17.146 5.430 -5.484 1.00 0.43 H new ATOM 0 HB2 LYS A 18 16.639 3.035 -7.274 1.00 63.13 H new ATOM 0 HB3 LYS A 18 17.218 4.555 -7.926 1.00 63.13 H new ATOM 0 HG2 LYS A 18 19.148 4.415 -6.265 1.00 74.21 H new ATOM 0 HG3 LYS A 18 18.609 2.792 -5.883 1.00 74.21 H new ATOM 0 HD2 LYS A 18 18.681 2.532 -8.557 1.00 74.14 H new ATOM 0 HD3 LYS A 18 19.837 3.841 -8.414 1.00 74.14 H new ATOM 0 HE2 LYS A 18 20.753 2.213 -6.432 1.00 24.55 H new ATOM 0 HE3 LYS A 18 20.044 1.009 -7.490 1.00 24.55 H new ATOM 0 HZ1 LYS A 18 22.358 1.401 -8.034 1.00 11.24 H new ATOM 0 HZ2 LYS A 18 21.369 1.884 -9.327 1.00 11.24 H new ATOM 0 HZ3 LYS A 18 22.056 3.050 -8.302 1.00 11.24 H new ATOM 238 N TYR A 19 14.070 4.973 -6.110 1.00 70.20 N ATOM 239 CA TYR A 19 12.835 5.582 -6.589 1.00 51.10 C ATOM 240 C TYR A 19 12.246 6.518 -5.538 1.00 40.31 C ATOM 241 O TYR A 19 11.148 7.046 -5.706 1.00 53.31 O ATOM 242 CB TYR A 19 11.816 4.501 -6.953 1.00 61.04 C ATOM 243 CG TYR A 19 11.976 3.968 -8.359 1.00 72.51 C ATOM 244 CD1 TYR A 19 11.343 4.582 -9.433 1.00 22.23 C ATOM 245 CD2 TYR A 19 12.761 2.849 -8.614 1.00 14.34 C ATOM 246 CE1 TYR A 19 11.486 4.097 -10.718 1.00 52.24 C ATOM 247 CE2 TYR A 19 12.910 2.359 -9.896 1.00 61.34 C ATOM 248 CZ TYR A 19 12.270 2.986 -10.945 1.00 63.32 C ATOM 249 OH TYR A 19 12.416 2.501 -12.225 1.00 21.33 O ATOM 0 H TYR A 19 13.934 4.191 -5.470 1.00 70.20 H new ATOM 0 HA TYR A 19 13.069 6.166 -7.479 1.00 51.10 H new ATOM 0 HB2 TYR A 19 11.907 3.675 -6.248 1.00 61.04 H new ATOM 0 HB3 TYR A 19 10.811 4.908 -6.840 1.00 61.04 H new ATOM 0 HD1 TYR A 19 10.729 5.453 -9.260 1.00 22.23 H new ATOM 0 HD2 TYR A 19 13.263 2.355 -7.795 1.00 14.34 H new ATOM 0 HE1 TYR A 19 10.986 4.586 -11.541 1.00 52.24 H new ATOM 0 HE2 TYR A 19 13.524 1.489 -10.077 1.00 61.34 H new ATOM 0 HH TYR A 19 13.001 1.715 -12.212 1.00 21.33 H new ATOM 259 N GLY A 20 12.987 6.719 -4.452 1.00 52.53 N ATOM 260 CA GLY A 20 12.523 7.592 -3.389 1.00 64.04 C ATOM 261 C GLY A 20 11.549 6.901 -2.456 1.00 1.43 C ATOM 262 O GLY A 20 10.936 7.543 -1.602 1.00 74.34 O ATOM 0 H GLY A 20 13.900 6.293 -4.290 1.00 52.53 H new ATOM 0 HA2 GLY A 20 13.379 7.949 -2.816 1.00 64.04 H new ATOM 0 HA3 GLY A 20 12.044 8.468 -3.826 1.00 64.04 H new ATOM 266 N TYR A 21 11.405 5.591 -2.618 1.00 72.00 N ATOM 267 CA TYR A 21 10.495 4.813 -1.785 1.00 52.44 C ATOM 268 C TYR A 21 11.266 3.989 -0.759 1.00 74.31 C ATOM 269 O TYR A 21 12.293 3.388 -1.073 1.00 64.42 O ATOM 270 CB TYR A 21 9.636 3.893 -2.654 1.00 54.21 C ATOM 271 CG TYR A 21 8.905 4.616 -3.763 1.00 61.13 C ATOM 272 CD1 TYR A 21 8.119 5.729 -3.494 1.00 51.31 C ATOM 273 CD2 TYR A 21 9.002 4.186 -5.081 1.00 21.50 C ATOM 274 CE1 TYR A 21 7.449 6.392 -4.504 1.00 62.14 C ATOM 275 CE2 TYR A 21 8.337 4.843 -6.098 1.00 21.01 C ATOM 276 CZ TYR A 21 7.562 5.945 -5.805 1.00 14.25 C ATOM 277 OH TYR A 21 6.897 6.603 -6.814 1.00 2.51 O ATOM 0 H TYR A 21 11.907 5.045 -3.318 1.00 72.00 H new ATOM 0 HA TYR A 21 9.846 5.508 -1.252 1.00 52.44 H new ATOM 0 HB2 TYR A 21 10.271 3.123 -3.091 1.00 54.21 H new ATOM 0 HB3 TYR A 21 8.908 3.385 -2.021 1.00 54.21 H new ATOM 0 HD1 TYR A 21 8.030 6.082 -2.477 1.00 51.31 H new ATOM 0 HD2 TYR A 21 9.608 3.323 -5.314 1.00 21.50 H new ATOM 0 HE1 TYR A 21 6.840 7.255 -4.277 1.00 62.14 H new ATOM 0 HE2 TYR A 21 8.424 4.495 -7.117 1.00 21.01 H new ATOM 0 HH TYR A 21 7.082 6.163 -7.670 1.00 2.51 H new ATOM 287 N CYS A 22 10.761 3.964 0.470 1.00 41.50 N ATOM 288 CA CYS A 22 11.400 3.214 1.545 1.00 53.44 C ATOM 289 C CYS A 22 11.120 1.721 1.406 1.00 63.41 C ATOM 290 O CYS A 22 10.123 1.318 0.809 1.00 61.43 O ATOM 291 CB CYS A 22 10.907 3.712 2.905 1.00 44.31 C ATOM 292 SG CYS A 22 10.949 5.524 3.093 1.00 24.23 S ATOM 0 H CYS A 22 9.911 4.455 0.746 1.00 41.50 H new ATOM 0 HA CYS A 22 12.476 3.372 1.476 1.00 53.44 H new ATOM 0 HB2 CYS A 22 9.885 3.365 3.058 1.00 44.31 H new ATOM 0 HB3 CYS A 22 11.517 3.262 3.688 1.00 44.31 H new ATOM 297 N GLY A 23 12.009 0.904 1.963 1.00 62.50 N ATOM 298 CA GLY A 23 11.841 -0.536 1.891 1.00 72.12 C ATOM 299 C GLY A 23 13.038 -1.288 2.438 1.00 32.00 C ATOM 300 O GLY A 23 13.815 -0.745 3.223 1.00 12.32 O ATOM 0 H GLY A 23 12.843 1.214 2.463 1.00 62.50 H new ATOM 0 HA2 GLY A 23 10.950 -0.823 2.449 1.00 72.12 H new ATOM 0 HA3 GLY A 23 11.675 -0.828 0.854 1.00 72.12 H new ATOM 304 N SER A 24 13.187 -2.542 2.024 1.00 34.42 N ATOM 305 CA SER A 24 14.295 -3.372 2.483 1.00 74.25 C ATOM 306 C SER A 24 14.980 -4.062 1.306 1.00 15.25 C ATOM 307 O SER A 24 14.689 -3.771 0.147 1.00 43.31 O ATOM 308 CB SER A 24 13.797 -4.418 3.482 1.00 12.01 C ATOM 309 OG SER A 24 14.880 -5.047 4.144 1.00 64.53 O ATOM 0 H SER A 24 12.555 -3.006 1.372 1.00 34.42 H new ATOM 0 HA SER A 24 15.021 -2.726 2.976 1.00 74.25 H new ATOM 0 HB2 SER A 24 13.145 -3.944 4.215 1.00 12.01 H new ATOM 0 HB3 SER A 24 13.200 -5.167 2.962 1.00 12.01 H new ATOM 0 HG SER A 24 14.933 -5.985 3.865 1.00 64.53 H new ATOM 315 N GLY A 25 15.892 -4.979 1.615 1.00 13.45 N ATOM 316 CA GLY A 25 16.605 -5.696 0.575 1.00 54.13 C ATOM 317 C GLY A 25 17.901 -5.014 0.185 1.00 62.42 C ATOM 318 O GLY A 25 18.164 -3.911 0.660 1.00 25.04 O ATOM 0 H GLY A 25 16.149 -5.238 2.567 1.00 13.45 H new ATOM 0 HA2 GLY A 25 16.819 -6.708 0.918 1.00 54.13 H new ATOM 0 HA3 GLY A 25 15.966 -5.785 -0.304 1.00 54.13 H new ATOM 322 N PRO A 26 18.701 -5.690 -0.683 1.00 41.34 N ATOM 323 CA PRO A 26 19.968 -5.131 -1.123 1.00 41.43 C ATOM 324 C PRO A 26 19.749 -4.011 -2.142 1.00 51.43 C ATOM 325 O PRO A 26 20.591 -3.135 -2.341 1.00 72.40 O ATOM 326 CB PRO A 26 20.741 -6.309 -1.693 1.00 4.23 C ATOM 327 CG PRO A 26 19.709 -7.387 -1.976 1.00 74.50 C ATOM 328 CD PRO A 26 18.422 -6.998 -1.267 1.00 74.41 C ATOM 0 HA PRO A 26 20.524 -4.661 -0.312 1.00 41.43 H new ATOM 0 HB2 PRO A 26 21.269 -6.026 -2.603 1.00 4.23 H new ATOM 0 HB3 PRO A 26 21.491 -6.663 -0.986 1.00 4.23 H new ATOM 0 HG2 PRO A 26 19.540 -7.482 -3.049 1.00 74.50 H new ATOM 0 HG3 PRO A 26 20.062 -8.356 -1.622 1.00 74.50 H new ATOM 0 HD2 PRO A 26 17.585 -6.950 -1.964 1.00 74.41 H new ATOM 0 HD3 PRO A 26 18.157 -7.726 -0.500 1.00 74.41 H new ATOM 336 N ALA A 27 18.589 -4.059 -2.789 1.00 14.54 N ATOM 337 CA ALA A 27 18.230 -3.061 -3.789 1.00 71.44 C ATOM 338 C ALA A 27 17.732 -1.779 -3.132 1.00 51.43 C ATOM 339 O ALA A 27 17.452 -0.790 -3.811 1.00 70.21 O ATOM 340 CB ALA A 27 17.174 -3.617 -4.734 1.00 22.34 C ATOM 0 H ALA A 27 17.882 -4.778 -2.638 1.00 14.54 H new ATOM 0 HA ALA A 27 19.125 -2.820 -4.363 1.00 71.44 H new ATOM 0 HB1 ALA A 27 16.915 -2.861 -5.476 1.00 22.34 H new ATOM 0 HB2 ALA A 27 17.566 -4.501 -5.238 1.00 22.34 H new ATOM 0 HB3 ALA A 27 16.284 -3.888 -4.166 1.00 22.34 H new ATOM 346 N TYR A 28 17.623 -1.801 -1.809 1.00 21.33 N ATOM 347 CA TYR A 28 17.156 -0.641 -1.060 1.00 55.42 C ATOM 348 C TYR A 28 18.242 -0.124 -0.122 1.00 12.31 C ATOM 349 O TYR A 28 18.425 1.085 0.029 1.00 21.54 O ATOM 350 CB TYR A 28 15.901 -0.995 -0.260 1.00 60.01 C ATOM 351 CG TYR A 28 14.652 -1.098 -1.106 1.00 41.41 C ATOM 352 CD1 TYR A 28 14.568 -2.015 -2.147 1.00 11.53 C ATOM 353 CD2 TYR A 28 13.557 -0.277 -0.866 1.00 32.33 C ATOM 354 CE1 TYR A 28 13.429 -2.111 -2.923 1.00 21.51 C ATOM 355 CE2 TYR A 28 12.414 -0.368 -1.636 1.00 34.33 C ATOM 356 CZ TYR A 28 12.355 -1.287 -2.663 1.00 54.41 C ATOM 357 OH TYR A 28 11.218 -1.379 -3.433 1.00 60.44 O ATOM 0 H TYR A 28 17.852 -2.611 -1.232 1.00 21.33 H new ATOM 0 HA TYR A 28 16.913 0.146 -1.774 1.00 55.42 H new ATOM 0 HB2 TYR A 28 16.062 -1.944 0.252 1.00 60.01 H new ATOM 0 HB3 TYR A 28 15.746 -0.240 0.510 1.00 60.01 H new ATOM 0 HD1 TYR A 28 15.407 -2.663 -2.353 1.00 11.53 H new ATOM 0 HD2 TYR A 28 13.600 0.445 -0.064 1.00 32.33 H new ATOM 0 HE1 TYR A 28 13.380 -2.828 -3.729 1.00 21.51 H new ATOM 0 HE2 TYR A 28 11.571 0.277 -1.435 1.00 34.33 H new ATOM 0 HH TYR A 28 10.556 -0.729 -3.117 1.00 60.44 H new ATOM 367 N CYS A 29 18.961 -1.048 0.506 1.00 34.13 N ATOM 368 CA CYS A 29 20.030 -0.689 1.430 1.00 15.13 C ATOM 369 C CYS A 29 21.381 -0.681 0.722 1.00 62.41 C ATOM 370 O CYS A 29 22.314 -0.003 1.150 1.00 64.53 O ATOM 371 CB CYS A 29 20.064 -1.665 2.608 1.00 71.33 C ATOM 372 SG CYS A 29 18.660 -1.495 3.756 1.00 10.10 S ATOM 0 H CYS A 29 18.823 -2.052 0.392 1.00 34.13 H new ATOM 0 HA CYS A 29 19.830 0.315 1.805 1.00 15.13 H new ATOM 0 HB2 CYS A 29 20.082 -2.684 2.221 1.00 71.33 H new ATOM 0 HB3 CYS A 29 20.992 -1.518 3.161 1.00 71.33 H new ATOM 377 N GLY A 30 21.478 -1.441 -0.365 1.00 72.11 N ATOM 378 CA GLY A 30 22.718 -1.508 -1.116 1.00 0.23 C ATOM 379 C GLY A 30 23.730 -2.441 -0.481 1.00 4.51 C ATOM 380 O GLY A 30 24.870 -2.533 -0.937 1.00 1.14 O ATOM 0 H GLY A 30 20.720 -2.012 -0.739 1.00 72.11 H new ATOM 0 HA2 GLY A 30 22.507 -1.843 -2.131 1.00 0.23 H new ATOM 0 HA3 GLY A 30 23.147 -0.509 -1.193 1.00 0.23 H new TER 384 GLY A 30