USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 ARG N :NH3+ 176:sc= -1.71! (180deg=-1.71!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 146:sc= -0.478 (180deg=-2.31!) USER MOD Single : A 6 ASN : amide:sc= -0.0101 X(o=-0.01,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -2.5! C(o=-2.5!,f=-2.8!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.494 -2.688 8.026 1.00 11.00 N ATOM 2 CA ARG A 1 0.225 -2.222 8.561 1.00 3.05 C ATOM 3 C ARG A 1 -0.928 -2.678 7.667 1.00 62.23 C ATOM 4 O ARG A 1 -2.022 -2.117 7.724 1.00 11.32 O ATOM 5 CB ARG A 1 0.203 -0.696 8.674 1.00 63.51 C ATOM 6 CG ARG A 1 1.347 -0.194 9.556 1.00 15.45 C ATOM 7 CD ARG A 1 0.845 0.159 10.958 1.00 74.13 C ATOM 8 NE ARG A 1 1.779 -0.368 11.978 1.00 4.54 N ATOM 9 CZ ARG A 1 1.515 -0.397 13.302 1.00 42.31 C ATOM 10 NH1 ARG A 1 0.342 0.071 13.777 1.00 24.14 N ATOM 11 NH2 ARG A 1 2.423 -0.890 14.124 1.00 61.35 N ATOM 0 H1 ARG A 1 2.273 -2.314 8.605 1.00 11.00 H new ATOM 0 H2 ARG A 1 1.517 -3.728 8.043 1.00 11.00 H new ATOM 0 H3 ARG A 1 1.601 -2.356 7.046 1.00 11.00 H new ATOM 0 HA ARG A 1 0.107 -2.650 9.556 1.00 3.05 H new ATOM 0 HB2 ARG A 1 0.284 -0.253 7.681 1.00 63.51 H new ATOM 0 HB3 ARG A 1 -0.751 -0.373 9.091 1.00 63.51 H new ATOM 0 HG2 ARG A 1 2.120 -0.959 9.625 1.00 15.45 H new ATOM 0 HG3 ARG A 1 1.806 0.683 9.099 1.00 15.45 H new ATOM 0 HD2 ARG A 1 0.755 1.241 11.059 1.00 74.13 H new ATOM 0 HD3 ARG A 1 -0.150 -0.259 11.113 1.00 74.13 H new ATOM 0 HE ARG A 1 2.678 -0.732 11.661 1.00 4.54 H new ATOM 0 HH11 ARG A 1 -0.353 0.450 13.134 1.00 24.14 H new ATOM 0 HH12 ARG A 1 0.151 0.045 14.779 1.00 24.14 H new ATOM 0 HH21 ARG A 1 3.307 -1.241 13.756 1.00 61.35 H new ATOM 0 HH22 ARG A 1 2.240 -0.920 15.127 1.00 61.35 H new ATOM 24 N ARG A 2 -0.646 -3.691 6.861 1.00 41.43 N ATOM 25 CA ARG A 2 -1.647 -4.229 5.955 1.00 63.22 C ATOM 26 C ARG A 2 -2.005 -3.196 4.886 1.00 1.13 C ATOM 27 O ARG A 2 -3.076 -2.592 4.934 1.00 64.44 O ATOM 28 CB ARG A 2 -2.916 -4.630 6.712 1.00 43.10 C ATOM 29 CG ARG A 2 -2.573 -5.441 7.964 1.00 31.32 C ATOM 30 CD ARG A 2 -3.741 -5.440 8.953 1.00 40.13 C ATOM 31 NE ARG A 2 -4.854 -6.259 8.423 1.00 73.30 N ATOM 32 CZ ARG A 2 -5.907 -6.673 9.159 1.00 61.02 C ATOM 33 NH1 ARG A 2 -5.999 -6.348 10.466 1.00 71.34 N ATOM 34 NH2 ARG A 2 -6.845 -7.401 8.582 1.00 73.11 N ATOM 0 H ARG A 2 0.262 -4.154 6.816 1.00 41.43 H new ATOM 0 HA ARG A 2 -1.224 -5.115 5.482 1.00 63.22 H new ATOM 0 HB2 ARG A 2 -3.473 -3.737 6.994 1.00 43.10 H new ATOM 0 HB3 ARG A 2 -3.563 -5.217 6.060 1.00 43.10 H new ATOM 0 HG2 ARG A 2 -2.330 -6.466 7.683 1.00 31.32 H new ATOM 0 HG3 ARG A 2 -1.687 -5.023 8.441 1.00 31.32 H new ATOM 0 HD2 ARG A 2 -3.414 -5.835 9.915 1.00 40.13 H new ATOM 0 HD3 ARG A 2 -4.081 -4.419 9.126 1.00 40.13 H new ATOM 0 HE ARG A 2 -4.823 -6.528 7.439 1.00 73.30 H new ATOM 0 HH11 ARG A 2 -5.270 -5.786 10.904 1.00 71.34 H new ATOM 0 HH12 ARG A 2 -6.798 -6.665 11.015 1.00 71.34 H new ATOM 0 HH21 ARG A 2 -6.767 -7.643 7.594 1.00 73.11 H new ATOM 0 HH22 ARG A 2 -7.647 -7.722 9.124 1.00 73.11 H new ATOM 47 N SER A 3 -1.088 -3.022 3.945 1.00 44.33 N ATOM 48 CA SER A 3 -1.295 -2.072 2.865 1.00 53.52 C ATOM 49 C SER A 3 -2.250 -2.661 1.826 1.00 64.14 C ATOM 50 O SER A 3 -2.859 -1.924 1.051 1.00 44.14 O ATOM 51 CB SER A 3 0.033 -1.689 2.209 1.00 21.51 C ATOM 52 OG SER A 3 0.039 -0.335 1.766 1.00 64.01 O ATOM 0 H SER A 3 -0.200 -3.523 3.908 1.00 44.33 H new ATOM 0 HA SER A 3 -1.737 -1.168 3.283 1.00 53.52 H new ATOM 0 HB2 SER A 3 0.845 -1.841 2.919 1.00 21.51 H new ATOM 0 HB3 SER A 3 0.222 -2.348 1.362 1.00 21.51 H new ATOM 0 HG SER A 3 0.904 -0.129 1.355 1.00 64.01 H new ATOM 58 N ARG A 4 -2.353 -3.981 1.844 1.00 13.22 N ATOM 59 CA ARG A 4 -3.225 -4.676 0.911 1.00 4.11 C ATOM 60 C ARG A 4 -4.691 -4.425 1.269 1.00 41.40 C ATOM 61 O ARG A 4 -5.574 -4.571 0.424 1.00 54.52 O ATOM 62 CB ARG A 4 -2.955 -6.182 0.924 1.00 61.45 C ATOM 63 CG ARG A 4 -2.921 -6.721 2.356 1.00 71.32 C ATOM 64 CD ARG A 4 -3.677 -8.047 2.461 1.00 31.44 C ATOM 65 NE ARG A 4 -3.266 -8.769 3.685 1.00 64.34 N ATOM 66 CZ ARG A 4 -4.030 -9.685 4.317 1.00 31.53 C ATOM 67 NH1 ARG A 4 -5.255 -9.998 3.845 1.00 12.51 N ATOM 68 NH2 ARG A 4 -3.561 -10.269 5.404 1.00 73.10 N ATOM 0 H ARG A 4 -1.848 -4.588 2.489 1.00 13.22 H new ATOM 0 HA ARG A 4 -3.019 -4.290 -0.087 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -3.728 -6.699 0.356 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -2.005 -6.389 0.431 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -1.887 -6.862 2.671 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -3.364 -5.991 3.034 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -4.751 -7.862 2.482 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -3.476 -8.660 1.583 1.00 31.44 H new ATOM 0 HE ARG A 4 -2.347 -8.562 4.076 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -5.610 -9.541 3.005 1.00 12.51 H new ATOM 0 HH12 ARG A 4 -5.826 -10.691 4.328 1.00 12.51 H new ATOM 0 HH21 ARG A 4 -2.634 -10.026 5.754 1.00 73.10 H new ATOM 0 HH22 ARG A 4 -4.125 -10.963 5.894 1.00 73.10 H new ATOM 81 N LYS A 5 -4.907 -4.053 2.522 1.00 31.13 N ATOM 82 CA LYS A 5 -6.251 -3.781 3.002 1.00 25.30 C ATOM 83 C LYS A 5 -6.516 -2.275 2.937 1.00 52.43 C ATOM 84 O LYS A 5 -7.668 -1.843 2.923 1.00 44.23 O ATOM 85 CB LYS A 5 -6.455 -4.380 4.394 1.00 65.21 C ATOM 86 CG LYS A 5 -7.905 -4.832 4.589 1.00 51.12 C ATOM 87 CD LYS A 5 -8.255 -4.920 6.077 1.00 42.22 C ATOM 88 CE LYS A 5 -9.508 -5.771 6.294 1.00 72.30 C ATOM 89 NZ LYS A 5 -9.425 -6.496 7.582 1.00 50.31 N ATOM 0 H LYS A 5 -4.173 -3.933 3.220 1.00 31.13 H new ATOM 0 HA LYS A 5 -6.989 -4.264 2.361 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -5.784 -5.228 4.531 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -6.195 -3.642 5.153 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -8.578 -4.132 4.094 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -8.054 -5.804 4.118 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -7.418 -5.351 6.627 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -8.417 -3.919 6.476 1.00 42.22 H new ATOM 0 HE2 LYS A 5 -10.393 -5.135 6.284 1.00 72.30 H new ATOM 0 HE3 LYS A 5 -9.618 -6.483 5.476 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 -10.376 -6.578 7.996 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 -9.034 -7.446 7.421 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 -8.807 -5.974 8.235 1.00 50.31 H new ATOM 102 N ASN A 6 -5.430 -1.517 2.898 1.00 23.22 N ATOM 103 CA ASN A 6 -5.531 -0.068 2.834 1.00 41.53 C ATOM 104 C ASN A 6 -5.485 0.378 1.371 1.00 3.14 C ATOM 105 O ASN A 6 -4.421 0.717 0.855 1.00 51.33 O ATOM 106 CB ASN A 6 -4.365 0.597 3.568 1.00 43.31 C ATOM 107 CG ASN A 6 -4.804 1.118 4.937 1.00 34.01 C ATOM 108 OD1 ASN A 6 -4.423 0.607 5.977 1.00 44.12 O ATOM 109 ND2 ASN A 6 -5.626 2.162 4.881 1.00 51.31 N ATOM 0 H ASN A 6 -4.476 -1.878 2.909 1.00 23.22 H new ATOM 0 HA ASN A 6 -6.469 0.226 3.305 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -3.552 -0.119 3.691 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -3.976 1.421 2.969 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -5.976 2.583 5.742 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -5.907 2.542 3.977 1.00 51.31 H new ATOM 116 N GLY A 7 -6.653 0.363 0.745 1.00 4.03 N ATOM 117 CA GLY A 7 -6.759 0.762 -0.648 1.00 10.12 C ATOM 118 C GLY A 7 -8.190 0.589 -1.159 1.00 55.24 C ATOM 119 O GLY A 7 -8.665 1.386 -1.968 1.00 35.53 O ATOM 0 H GLY A 7 -7.533 0.081 1.177 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -6.453 1.803 -0.756 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -6.078 0.165 -1.254 1.00 10.12 H new ATOM 123 N ILE A 8 -8.838 -0.458 -0.668 1.00 13.44 N ATOM 124 CA ILE A 8 -10.206 -0.745 -1.066 1.00 34.31 C ATOM 125 C ILE A 8 -11.127 -0.595 0.147 1.00 71.33 C ATOM 126 O ILE A 8 -12.266 -0.151 0.014 1.00 42.31 O ATOM 127 CB ILE A 8 -10.291 -2.117 -1.737 1.00 64.54 C ATOM 128 CG1 ILE A 8 -11.292 -2.100 -2.894 1.00 4.34 C ATOM 129 CG2 ILE A 8 -10.615 -3.208 -0.715 1.00 1.41 C ATOM 130 CD1 ILE A 8 -10.699 -1.404 -4.121 1.00 60.33 C ATOM 0 H ILE A 8 -8.441 -1.117 0.001 1.00 13.44 H new ATOM 0 HA ILE A 8 -10.544 -0.028 -1.814 1.00 34.31 H new ATOM 0 HB ILE A 8 -9.314 -2.352 -2.160 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -11.574 -3.121 -3.151 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -12.202 -1.587 -2.585 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -10.670 -4.173 -1.218 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -9.834 -3.239 0.045 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -11.573 -2.991 -0.242 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -11.430 -1.405 -4.929 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -10.441 -0.376 -3.867 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -9.802 -1.934 -4.442 1.00 60.33 H new ATOM 142 N GLY A 9 -10.599 -0.973 1.302 1.00 23.40 N ATOM 143 CA GLY A 9 -11.359 -0.887 2.536 1.00 64.01 C ATOM 144 C GLY A 9 -11.609 0.572 2.925 1.00 23.31 C ATOM 145 O GLY A 9 -12.612 0.885 3.564 1.00 23.42 O ATOM 0 H GLY A 9 -9.653 -1.340 1.408 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -12.311 -1.404 2.418 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -10.819 -1.393 3.336 1.00 64.01 H new ATOM 149 N TYR A 10 -10.678 1.425 2.523 1.00 32.14 N ATOM 150 CA TYR A 10 -10.784 2.844 2.822 1.00 31.33 C ATOM 151 C TYR A 10 -11.901 3.495 2.002 1.00 62.51 C ATOM 152 O TYR A 10 -12.579 4.402 2.481 1.00 4.42 O ATOM 153 CB TYR A 10 -9.445 3.461 2.418 1.00 75.02 C ATOM 154 CG TYR A 10 -9.430 4.043 1.002 1.00 35.32 C ATOM 155 CD1 TYR A 10 -10.156 5.181 0.716 1.00 11.53 C ATOM 156 CD2 TYR A 10 -8.689 3.430 0.012 1.00 52.11 C ATOM 157 CE1 TYR A 10 -10.143 5.728 -0.615 1.00 34.52 C ATOM 158 CE2 TYR A 10 -8.674 3.977 -1.319 1.00 55.12 C ATOM 159 CZ TYR A 10 -9.402 5.100 -1.567 1.00 42.22 C ATOM 160 OH TYR A 10 -9.388 5.617 -2.825 1.00 65.41 O ATOM 0 H TYR A 10 -9.847 1.161 1.993 1.00 32.14 H new ATOM 0 HA TYR A 10 -11.014 2.998 3.876 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -9.191 4.249 3.127 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -8.668 2.701 2.496 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -10.734 5.661 1.491 1.00 11.53 H new ATOM 0 HD2 TYR A 10 -8.120 2.540 0.236 1.00 52.11 H new ATOM 0 HE1 TYR A 10 -10.709 6.617 -0.852 1.00 34.52 H new ATOM 0 HE2 TYR A 10 -8.098 3.507 -2.103 1.00 55.12 H new ATOM 0 HH TYR A 10 -8.816 5.066 -3.399 1.00 65.41 H new ATOM 170 N ALA A 11 -12.056 3.006 0.781 1.00 62.43 N ATOM 171 CA ALA A 11 -13.078 3.528 -0.110 1.00 51.34 C ATOM 172 C ALA A 11 -14.453 3.346 0.537 1.00 31.44 C ATOM 173 O ALA A 11 -15.191 4.314 0.718 1.00 51.04 O ATOM 174 CB ALA A 11 -12.977 2.833 -1.468 1.00 34.10 C ATOM 0 H ALA A 11 -11.491 2.254 0.387 1.00 62.43 H new ATOM 0 HA ALA A 11 -12.931 4.595 -0.279 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -13.744 3.225 -2.136 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -11.993 3.017 -1.899 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -13.122 1.760 -1.339 1.00 34.10 H new ATOM 180 N ILE A 12 -14.757 2.100 0.866 1.00 10.41 N ATOM 181 CA ILE A 12 -16.029 1.778 1.489 1.00 0.11 C ATOM 182 C ILE A 12 -16.087 2.414 2.879 1.00 73.14 C ATOM 183 O ILE A 12 -17.146 2.864 3.317 1.00 4.51 O ATOM 184 CB ILE A 12 -16.256 0.266 1.494 1.00 54.43 C ATOM 185 CG1 ILE A 12 -17.492 -0.101 2.319 1.00 15.21 C ATOM 186 CG2 ILE A 12 -15.008 -0.474 1.975 1.00 35.32 C ATOM 187 CD1 ILE A 12 -18.736 0.621 1.794 1.00 12.32 C ATOM 0 H ILE A 12 -14.143 1.300 0.713 1.00 10.41 H new ATOM 0 HA ILE A 12 -16.853 2.198 0.912 1.00 0.11 H new ATOM 0 HB ILE A 12 -16.446 -0.053 0.469 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -17.651 -1.179 2.283 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -17.328 0.163 3.364 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -15.197 -1.548 1.969 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -14.173 -0.248 1.312 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -14.763 -0.154 2.988 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -19.600 0.343 2.398 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -18.584 1.699 1.854 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -18.911 0.336 0.757 1.00 12.32 H new ATOM 199 N GLY A 13 -14.937 2.433 3.535 1.00 42.02 N ATOM 200 CA GLY A 13 -14.843 3.006 4.866 1.00 33.53 C ATOM 201 C GLY A 13 -15.073 4.518 4.830 1.00 10.52 C ATOM 202 O GLY A 13 -15.551 5.101 5.802 1.00 23.01 O ATOM 0 H GLY A 13 -14.061 2.060 3.169 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -15.579 2.538 5.520 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -13.861 2.794 5.288 1.00 33.53 H new ATOM 206 N TYR A 14 -14.723 5.111 3.698 1.00 14.02 N ATOM 207 CA TYR A 14 -14.884 6.544 3.522 1.00 70.43 C ATOM 208 C TYR A 14 -16.355 6.906 3.302 1.00 14.24 C ATOM 209 O TYR A 14 -16.887 7.788 3.974 1.00 60.31 O ATOM 210 CB TYR A 14 -14.090 6.907 2.266 1.00 14.31 C ATOM 211 CG TYR A 14 -14.558 8.192 1.583 1.00 4.42 C ATOM 212 CD1 TYR A 14 -14.457 9.401 2.242 1.00 41.55 C ATOM 213 CD2 TYR A 14 -15.082 8.145 0.307 1.00 53.34 C ATOM 214 CE1 TYR A 14 -14.899 10.611 1.599 1.00 55.51 C ATOM 215 CE2 TYR A 14 -15.524 9.355 -0.336 1.00 41.30 C ATOM 216 CZ TYR A 14 -15.410 10.529 0.342 1.00 42.45 C ATOM 217 OH TYR A 14 -15.827 11.672 -0.265 1.00 60.40 O ATOM 0 H TYR A 14 -14.328 4.624 2.893 1.00 14.02 H new ATOM 0 HA TYR A 14 -14.537 7.081 4.405 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -13.038 7.011 2.531 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -14.159 6.084 1.555 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -14.046 9.439 3.240 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -15.161 7.200 -0.210 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -14.826 11.563 2.104 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -15.937 9.331 -1.334 1.00 41.30 H new ATOM 0 HH TYR A 14 -16.168 11.462 -1.160 1.00 60.40 H new ATOM 227 N ALA A 15 -16.969 6.208 2.359 1.00 33.33 N ATOM 228 CA ALA A 15 -18.368 6.445 2.043 1.00 61.23 C ATOM 229 C ALA A 15 -19.230 6.072 3.251 1.00 51.23 C ATOM 230 O ALA A 15 -20.063 6.861 3.690 1.00 13.42 O ATOM 231 CB ALA A 15 -18.748 5.657 0.788 1.00 42.44 C ATOM 0 H ALA A 15 -16.524 5.478 1.803 1.00 33.33 H new ATOM 0 HA ALA A 15 -18.540 7.500 1.830 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -19.797 5.834 0.551 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -18.127 5.981 -0.047 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -18.591 4.593 0.965 1.00 42.44 H new ATOM 237 N PHE A 16 -18.998 4.867 3.752 1.00 72.32 N ATOM 238 CA PHE A 16 -19.744 4.379 4.899 1.00 10.04 C ATOM 239 C PHE A 16 -19.372 5.156 6.165 1.00 61.43 C ATOM 240 O PHE A 16 -20.242 5.707 6.837 1.00 11.24 O ATOM 241 CB PHE A 16 -19.363 2.909 5.088 1.00 75.50 C ATOM 242 CG PHE A 16 -20.435 2.075 5.793 1.00 65.01 C ATOM 243 CD1 PHE A 16 -21.306 2.671 6.650 1.00 2.10 C ATOM 244 CD2 PHE A 16 -20.514 0.736 5.563 1.00 14.42 C ATOM 245 CE1 PHE A 16 -22.299 1.896 7.305 1.00 4.54 C ATOM 246 CE2 PHE A 16 -21.508 -0.038 6.218 1.00 32.25 C ATOM 247 CZ PHE A 16 -22.380 0.558 7.075 1.00 75.03 C ATOM 0 H PHE A 16 -18.305 4.215 3.385 1.00 72.32 H new ATOM 0 HA PHE A 16 -20.813 4.504 4.728 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -19.158 2.469 4.112 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -18.438 2.855 5.663 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -21.243 3.734 6.832 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -19.821 0.263 4.883 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -22.991 2.369 7.986 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -21.572 -1.101 6.036 1.00 32.25 H new ATOM 0 HZ PHE A 16 -23.136 -0.031 7.573 1.00 75.03 H new ATOM 257 N GLY A 17 -18.079 5.174 6.451 1.00 31.25 N ATOM 258 CA GLY A 17 -17.582 5.873 7.624 1.00 1.51 C ATOM 259 C GLY A 17 -17.996 7.346 7.601 1.00 71.55 C ATOM 260 O GLY A 17 -18.051 7.996 8.643 1.00 12.31 O ATOM 0 H GLY A 17 -17.360 4.716 5.891 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -17.968 5.397 8.526 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -16.495 5.798 7.663 1.00 1.51 H new ATOM 264 N ALA A 18 -18.279 7.829 6.400 1.00 10.12 N ATOM 265 CA ALA A 18 -18.687 9.213 6.227 1.00 31.33 C ATOM 266 C ALA A 18 -20.086 9.405 6.816 1.00 53.22 C ATOM 267 O ALA A 18 -20.305 10.305 7.625 1.00 31.25 O ATOM 268 CB ALA A 18 -18.623 9.582 4.743 1.00 62.04 C ATOM 0 H ALA A 18 -18.234 7.287 5.537 1.00 10.12 H new ATOM 0 HA ALA A 18 -18.011 9.882 6.759 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -18.929 10.620 4.613 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -17.603 9.456 4.380 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -19.292 8.933 4.178 1.00 62.04 H new ATOM 274 N VAL A 19 -20.997 8.543 6.388 1.00 75.24 N ATOM 275 CA VAL A 19 -22.368 8.606 6.863 1.00 21.44 C ATOM 276 C VAL A 19 -22.406 8.250 8.350 1.00 20.13 C ATOM 277 O VAL A 19 -23.212 8.794 9.103 1.00 40.13 O ATOM 278 CB VAL A 19 -23.261 7.703 6.009 1.00 35.54 C ATOM 279 CG1 VAL A 19 -23.321 8.201 4.564 1.00 33.10 C ATOM 280 CG2 VAL A 19 -22.786 6.250 6.069 1.00 4.32 C ATOM 0 H VAL A 19 -20.812 7.797 5.717 1.00 75.24 H new ATOM 0 HA VAL A 19 -22.760 9.618 6.761 1.00 21.44 H new ATOM 0 HB VAL A 19 -24.270 7.743 6.419 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -23.962 7.542 3.978 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -23.726 9.213 4.544 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -22.318 8.204 4.138 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -23.437 5.629 5.454 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -21.764 6.186 5.695 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -22.818 5.899 7.100 1.00 4.32 H new ATOM 290 N GLU A 20 -21.523 7.338 8.729 1.00 53.44 N ATOM 291 CA GLU A 20 -21.444 6.901 10.113 1.00 24.40 C ATOM 292 C GLU A 20 -20.867 8.014 10.989 1.00 34.13 C ATOM 293 O GLU A 20 -21.213 8.127 12.164 1.00 2.22 O ATOM 294 CB GLU A 20 -20.616 5.620 10.238 1.00 23.33 C ATOM 295 CG GLU A 20 -21.221 4.492 9.400 1.00 70.53 C ATOM 296 CD GLU A 20 -21.820 3.405 10.295 1.00 11.13 C ATOM 297 OE1 GLU A 20 -21.860 2.230 9.901 1.00 71.23 O ATOM 298 OE2 GLU A 20 -22.252 3.817 11.438 1.00 34.11 O ATOM 0 H GLU A 20 -20.856 6.889 8.102 1.00 53.44 H new ATOM 0 HA GLU A 20 -22.453 6.678 10.461 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -19.593 5.811 9.913 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -20.567 5.315 11.283 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -21.993 4.895 8.745 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -20.453 4.058 8.759 1.00 70.53 H new ATOM 306 N ARG A 21 -19.998 8.810 10.383 1.00 31.12 N ATOM 307 CA ARG A 21 -19.369 9.911 11.093 1.00 13.02 C ATOM 308 C ARG A 21 -20.434 10.833 11.690 1.00 41.42 C ATOM 309 O ARG A 21 -20.340 11.224 12.853 1.00 24.24 O ATOM 310 CB ARG A 21 -18.466 10.722 10.163 1.00 43.11 C ATOM 311 CG ARG A 21 -16.990 10.507 10.507 1.00 43.42 C ATOM 312 CD ARG A 21 -16.093 10.867 9.320 1.00 4.14 C ATOM 313 NE ARG A 21 -16.649 12.035 8.601 1.00 25.42 N ATOM 314 CZ ARG A 21 -16.659 13.292 9.093 1.00 62.14 C ATOM 315 NH1 ARG A 21 -16.142 13.555 10.312 1.00 72.23 N ATOM 316 NH2 ARG A 21 -17.183 14.260 8.364 1.00 31.42 N ATOM 0 H ARG A 21 -19.715 8.714 9.408 1.00 31.12 H new ATOM 0 HA ARG A 21 -18.760 9.487 11.892 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -18.648 10.431 9.129 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -18.712 11.781 10.244 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -16.721 11.117 11.369 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -16.826 9.467 10.789 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -15.085 11.091 9.670 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -16.014 10.017 8.643 1.00 4.14 H new ATOM 0 HE ARG A 21 -17.050 11.881 7.676 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -15.740 12.801 10.869 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -16.154 14.508 10.676 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -17.572 14.052 7.444 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -17.199 15.216 8.721 1.00 31.42 H new ATOM 329 N ALA A 22 -21.422 11.154 10.869 1.00 25.01 N ATOM 330 CA ALA A 22 -22.503 12.024 11.301 1.00 13.32 C ATOM 331 C ALA A 22 -23.146 11.441 12.561 1.00 3.22 C ATOM 332 O ALA A 22 -23.525 12.182 13.468 1.00 34.04 O ATOM 333 CB ALA A 22 -23.508 12.196 10.160 1.00 13.24 C ATOM 0 H ALA A 22 -21.497 10.827 9.906 1.00 25.01 H new ATOM 0 HA ALA A 22 -22.123 13.014 11.551 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -24.319 12.849 10.484 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -23.008 12.639 9.299 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -23.914 11.223 9.883 1.00 13.24 H new ATOM 339 N VAL A 23 -23.250 10.121 12.578 1.00 25.41 N ATOM 340 CA VAL A 23 -23.841 9.431 13.713 1.00 13.32 C ATOM 341 C VAL A 23 -22.932 9.593 14.933 1.00 62.22 C ATOM 342 O VAL A 23 -23.407 9.614 16.067 1.00 41.33 O ATOM 343 CB VAL A 23 -24.105 7.966 13.355 1.00 61.24 C ATOM 344 CG1 VAL A 23 -24.783 7.233 14.513 1.00 13.45 C ATOM 345 CG2 VAL A 23 -24.937 7.857 12.075 1.00 40.44 C ATOM 0 H VAL A 23 -22.935 9.510 11.824 1.00 25.41 H new ATOM 0 HA VAL A 23 -24.806 9.870 13.966 1.00 13.32 H new ATOM 0 HB VAL A 23 -23.143 7.486 13.172 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -24.959 6.195 14.233 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -24.139 7.267 15.392 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -25.734 7.714 14.741 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -25.111 6.806 11.842 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -25.893 8.360 12.219 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -24.400 8.327 11.251 1.00 40.44 H new ATOM 355 N LEU A 24 -21.641 9.703 14.658 1.00 12.00 N ATOM 356 CA LEU A 24 -20.660 9.863 15.719 1.00 11.05 C ATOM 357 C LEU A 24 -20.659 11.318 16.192 1.00 5.54 C ATOM 358 O LEU A 24 -20.157 11.623 17.272 1.00 33.33 O ATOM 359 CB LEU A 24 -19.289 9.364 15.261 1.00 25.20 C ATOM 360 CG LEU A 24 -19.222 7.903 14.811 1.00 52.31 C ATOM 361 CD1 LEU A 24 -17.773 7.458 14.603 1.00 60.34 C ATOM 362 CD2 LEU A 24 -19.966 6.993 15.789 1.00 44.02 C ATOM 0 H LEU A 24 -21.251 9.685 13.716 1.00 12.00 H new ATOM 0 HA LEU A 24 -20.926 9.248 16.579 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -18.952 9.993 14.437 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -18.582 9.504 16.078 1.00 25.20 H new ATOM 0 HG LEU A 24 -19.725 7.820 13.848 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -17.755 6.416 14.284 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -17.307 8.080 13.839 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -17.223 7.560 15.539 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -19.903 5.961 15.445 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -19.514 7.075 16.778 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -21.012 7.294 15.842 1.00 44.02 H new ATOM 374 N GLY A 25 -21.227 12.178 15.359 1.00 31.43 N ATOM 375 CA GLY A 25 -21.299 13.594 15.678 1.00 73.02 C ATOM 376 C GLY A 25 -19.899 14.189 15.842 1.00 31.34 C ATOM 377 O GLY A 25 -19.229 13.946 16.846 1.00 12.43 O ATOM 0 H GLY A 25 -21.642 11.921 14.463 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -21.833 14.122 14.888 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -21.868 13.735 16.597 1.00 73.02 H new ATOM 381 N GLY A 26 -19.496 14.959 14.841 1.00 0.50 N ATOM 382 CA GLY A 26 -18.188 15.591 14.862 1.00 61.40 C ATOM 383 C GLY A 26 -17.753 15.997 13.453 1.00 23.03 C ATOM 384 O GLY A 26 -17.062 15.241 12.771 1.00 15.52 O ATOM 0 H GLY A 26 -20.053 15.159 14.010 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -18.215 16.470 15.506 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -17.456 14.906 15.289 1.00 61.40 H new ATOM 388 N SER A 27 -18.175 17.189 13.058 1.00 13.12 N ATOM 389 CA SER A 27 -17.837 17.704 11.742 1.00 34.11 C ATOM 390 C SER A 27 -18.498 19.068 11.528 1.00 13.05 C ATOM 391 O SER A 27 -19.653 19.267 11.899 1.00 33.04 O ATOM 392 CB SER A 27 -18.264 16.729 10.642 1.00 4.33 C ATOM 393 OG SER A 27 -19.606 16.283 10.817 1.00 0.23 O ATOM 0 H SER A 27 -18.748 17.813 13.626 1.00 13.12 H new ATOM 0 HA SER A 27 -16.754 17.819 11.688 1.00 34.11 H new ATOM 0 HB2 SER A 27 -18.166 17.213 9.670 1.00 4.33 H new ATOM 0 HB3 SER A 27 -17.594 15.870 10.639 1.00 4.33 H new ATOM 0 HG SER A 27 -19.842 15.664 10.095 1.00 0.23 H new ATOM 399 N ARG A 28 -17.735 19.972 10.931 1.00 70.33 N ATOM 400 CA ARG A 28 -18.231 21.311 10.664 1.00 43.53 C ATOM 401 C ARG A 28 -17.290 22.045 9.706 1.00 22.32 C ATOM 402 O ARG A 28 -17.054 23.243 9.859 1.00 72.04 O ATOM 403 CB ARG A 28 -18.362 22.118 11.957 1.00 60.53 C ATOM 404 CG ARG A 28 -17.323 21.675 12.988 1.00 63.52 C ATOM 405 CD ARG A 28 -15.903 21.881 12.457 1.00 24.21 C ATOM 406 NE ARG A 28 -15.607 23.328 12.354 1.00 52.41 N ATOM 407 CZ ARG A 28 -14.363 23.839 12.231 1.00 1.45 C ATOM 408 NH1 ARG A 28 -13.288 23.024 12.198 1.00 72.51 N ATOM 409 NH2 ARG A 28 -14.216 25.149 12.145 1.00 75.44 N ATOM 0 H ARG A 28 -16.777 19.803 10.625 1.00 70.33 H new ATOM 0 HA ARG A 28 -19.216 21.214 10.208 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -18.236 23.179 11.742 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -19.364 21.993 12.368 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -17.456 22.241 13.910 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -17.474 20.624 13.234 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -15.184 21.401 13.121 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -15.799 21.409 11.480 1.00 24.21 H new ATOM 0 HE ARG A 28 -16.391 23.979 12.377 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -13.412 22.014 12.266 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -12.352 23.418 12.105 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -15.035 25.757 12.172 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -13.284 25.553 12.052 1.00 75.44 H new ATOM 422 N ASP A 29 -16.778 21.296 8.740 1.00 43.15 N ATOM 423 CA ASP A 29 -15.869 21.860 7.758 1.00 14.34 C ATOM 424 C ASP A 29 -16.635 22.147 6.465 1.00 64.13 C ATOM 425 O ASP A 29 -16.095 21.987 5.371 1.00 34.24 O ATOM 426 CB ASP A 29 -14.738 20.884 7.431 1.00 21.22 C ATOM 427 CG ASP A 29 -15.177 19.435 7.209 1.00 54.34 C ATOM 428 OD1 ASP A 29 -15.141 18.923 6.081 1.00 54.13 O ATOM 429 OD2 ASP A 29 -15.575 18.818 8.269 1.00 74.13 O ATOM 0 H ASP A 29 -16.976 20.303 8.617 1.00 43.15 H new ATOM 0 HA ASP A 29 -15.447 22.774 8.175 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -14.225 21.233 6.535 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -14.012 20.907 8.244 1.00 21.22 H new ATOM 435 N TYR A 30 -17.881 22.564 6.633 1.00 41.51 N ATOM 436 CA TYR A 30 -18.727 22.875 5.493 1.00 11.53 C ATOM 437 C TYR A 30 -19.582 24.115 5.765 1.00 53.13 C ATOM 438 O TYR A 30 -19.472 24.728 6.826 1.00 73.45 O ATOM 439 CB TYR A 30 -19.647 21.666 5.309 1.00 62.12 C ATOM 440 CG TYR A 30 -19.252 20.754 4.148 1.00 0.24 C ATOM 441 CD1 TYR A 30 -18.054 20.068 4.185 1.00 44.31 C ATOM 442 CD2 TYR A 30 -20.093 20.615 3.061 1.00 52.24 C ATOM 443 CE1 TYR A 30 -17.681 19.209 3.091 1.00 70.11 C ATOM 444 CE2 TYR A 30 -19.720 19.756 1.967 1.00 64.24 C ATOM 445 CZ TYR A 30 -18.533 19.096 2.036 1.00 33.21 C ATOM 446 OH TYR A 30 -18.181 18.285 1.003 1.00 50.52 O ATOM 0 H TYR A 30 -18.326 22.694 7.542 1.00 41.51 H new ATOM 0 HA TYR A 30 -18.121 23.078 4.610 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -19.652 21.083 6.230 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -20.666 22.019 5.150 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -17.396 20.176 5.035 1.00 44.31 H new ATOM 0 HD2 TYR A 30 -21.030 21.151 3.032 1.00 52.24 H new ATOM 0 HE1 TYR A 30 -16.747 18.667 3.107 1.00 70.11 H new ATOM 0 HE2 TYR A 30 -20.368 19.639 1.111 1.00 64.24 H new ATOM 0 HH TYR A 30 -18.884 18.300 0.321 1.00 50.52 H new ATOM 456 N ASN A 31 -20.413 24.447 4.789 1.00 24.23 N ATOM 457 CA ASN A 31 -21.285 25.603 4.910 1.00 24.22 C ATOM 458 C ASN A 31 -21.671 26.094 3.513 1.00 75.13 C ATOM 459 O ASN A 31 -22.716 26.717 3.337 1.00 72.02 O ATOM 460 CB ASN A 31 -20.582 26.750 5.637 1.00 4.34 C ATOM 461 CG ASN A 31 -21.017 26.820 7.103 1.00 24.52 C ATOM 462 OD1 ASN A 31 -20.210 26.813 8.018 1.00 4.53 O ATOM 463 ND2 ASN A 31 -22.333 26.885 7.273 1.00 11.34 N ATOM 0 H ASN A 31 -20.501 23.936 3.911 1.00 24.23 H new ATOM 0 HA ASN A 31 -22.166 25.303 5.478 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -19.502 26.613 5.581 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -20.810 27.693 5.141 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -22.724 26.933 8.214 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -22.952 26.887 6.463 1.00 11.34 H new ATOM 470 N LYS A 32 -20.805 25.795 2.556 1.00 20.01 N ATOM 471 CA LYS A 32 -21.041 26.197 1.180 1.00 20.33 C ATOM 472 C LYS A 32 -21.069 27.725 1.098 1.00 41.32 C ATOM 473 O LYS A 32 -20.094 28.388 1.453 1.00 2.20 O ATOM 474 CB LYS A 32 -22.306 25.531 0.636 1.00 1.13 C ATOM 475 CG LYS A 32 -21.954 24.356 -0.280 1.00 15.21 C ATOM 476 CD LYS A 32 -23.219 23.667 -0.798 1.00 71.15 C ATOM 477 CE LYS A 32 -23.565 22.443 0.053 1.00 1.35 C ATOM 478 NZ LYS A 32 -24.700 22.743 0.955 1.00 64.44 N ATOM 0 H LYS A 32 -19.938 25.279 2.707 1.00 20.01 H new ATOM 0 HA LYS A 32 -20.228 25.856 0.539 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -22.922 25.180 1.464 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -22.899 26.262 0.085 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -21.359 24.711 -1.121 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -21.341 23.637 0.264 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -24.052 24.370 -0.785 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -23.074 23.364 -1.835 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -23.819 21.603 -0.594 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -22.696 22.143 0.639 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -24.922 21.902 1.525 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -24.445 23.531 1.584 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -25.532 23.007 0.390 1.00 64.44 H new TER 491 LYS A 32