USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 226 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 Set 1.1: A 13 THR OG1 : rot 139:sc= 1.06 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.601 K(o=1.7,f=-3.4) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 150:sc= -0.666 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.737 USER MOD Single : A 23 TYR OH : rot -115:sc= 0.231 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.56 K(o=-1.6,f=-12!) USER MOD Single : A 27 THR OG1 : rot -74:sc= 0.243 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.125 X(o=-0.13,f=0) USER MOD Single : A 32 SER OG : rot -90:sc= -0.297 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.176 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 3.899 -2.070 -0.864 1.00 72.14 N ATOM 9 CA SER A 11 5.348 -2.213 -0.791 1.00 61.23 C ATOM 10 C SER A 11 5.957 -2.299 -2.188 1.00 13.32 C ATOM 11 O SER A 11 7.088 -2.754 -2.357 1.00 10.33 O ATOM 12 CB SER A 11 5.719 -3.459 0.016 1.00 13.20 C ATOM 13 OG SER A 11 6.336 -3.107 1.242 1.00 10.21 O ATOM 0 HA SER A 11 5.750 -1.332 -0.291 1.00 61.23 H new ATOM 0 HB2 SER A 11 4.824 -4.049 0.212 1.00 13.20 H new ATOM 0 HB3 SER A 11 6.393 -4.086 -0.567 1.00 13.20 H new ATOM 0 HG SER A 11 6.562 -3.920 1.740 1.00 10.21 H new ATOM 19 N TRP A 12 5.198 -1.858 -3.185 1.00 33.35 N ATOM 20 CA TRP A 12 5.661 -1.885 -4.567 1.00 43.32 C ATOM 21 C TRP A 12 6.500 -0.651 -4.884 1.00 33.21 C ATOM 22 O TRP A 12 6.552 0.295 -4.098 1.00 2.42 O ATOM 23 CB TRP A 12 4.471 -1.967 -5.524 1.00 61.23 C ATOM 24 CG TRP A 12 3.655 -3.212 -5.352 1.00 21.45 C ATOM 25 CD1 TRP A 12 2.888 -3.546 -4.272 1.00 74.23 C ATOM 26 CD2 TRP A 12 3.527 -4.290 -6.286 1.00 4.22 C ATOM 27 NE1 TRP A 12 2.291 -4.766 -4.479 1.00 75.34 N ATOM 28 CE2 TRP A 12 2.666 -5.243 -5.707 1.00 43.24 C ATOM 29 CE3 TRP A 12 4.055 -4.541 -7.555 1.00 71.31 C ATOM 30 CZ2 TRP A 12 2.324 -6.426 -6.356 1.00 33.43 C ATOM 31 CZ3 TRP A 12 3.714 -5.717 -8.197 1.00 42.30 C ATOM 32 CH2 TRP A 12 2.855 -6.647 -7.597 1.00 53.15 C ATOM 0 H TRP A 12 4.260 -1.478 -3.062 1.00 33.35 H new ATOM 0 HA TRP A 12 6.285 -2.769 -4.698 1.00 43.32 H new ATOM 0 HB2 TRP A 12 3.831 -1.098 -5.372 1.00 61.23 H new ATOM 0 HB3 TRP A 12 4.835 -1.919 -6.550 1.00 61.23 H new ATOM 0 HD1 TRP A 12 2.769 -2.940 -3.386 1.00 74.23 H new ATOM 0 HE1 TRP A 12 1.669 -5.240 -3.824 1.00 75.34 H new ATOM 0 HE3 TRP A 12 4.717 -3.830 -8.026 1.00 71.31 H new ATOM 0 HZ2 TRP A 12 1.662 -7.145 -5.896 1.00 33.43 H new ATOM 0 HZ3 TRP A 12 4.117 -5.922 -9.178 1.00 42.30 H new ATOM 0 HH2 TRP A 12 2.607 -7.556 -8.125 1.00 53.15 H new ATOM 43 N THR A 13 7.155 -0.667 -6.041 1.00 30.14 N ATOM 44 CA THR A 13 7.992 0.450 -6.460 1.00 74.14 C ATOM 45 C THR A 13 7.754 0.794 -7.926 1.00 41.33 C ATOM 46 O THR A 13 7.987 -0.028 -8.811 1.00 41.05 O ATOM 47 CB THR A 13 9.486 0.141 -6.253 1.00 44.21 C ATOM 48 OG1 THR A 13 9.824 -1.096 -6.889 1.00 71.43 O ATOM 49 CG2 THR A 13 9.823 0.064 -4.771 1.00 74.25 C ATOM 0 H THR A 13 7.122 -1.441 -6.704 1.00 30.14 H new ATOM 0 HA THR A 13 7.716 1.303 -5.839 1.00 74.14 H new ATOM 0 HB THR A 13 10.066 0.949 -6.700 1.00 44.21 H new ATOM 0 HG1 THR A 13 10.693 -1.009 -7.333 1.00 71.43 H new ATOM 0 HG21 THR A 13 10.884 -0.155 -4.650 1.00 74.25 H new ATOM 0 HG22 THR A 13 9.593 1.018 -4.296 1.00 74.25 H new ATOM 0 HG23 THR A 13 9.234 -0.725 -4.304 1.00 74.25 H new ATOM 57 N GLU A 14 7.290 2.015 -8.175 1.00 72.10 N ATOM 58 CA GLU A 14 7.021 2.467 -9.535 1.00 60.31 C ATOM 59 C GLU A 14 8.322 2.715 -10.293 1.00 70.21 C ATOM 60 O GLU A 14 9.055 3.659 -9.998 1.00 42.20 O ATOM 61 CB GLU A 14 6.178 3.744 -9.515 1.00 23.31 C ATOM 62 CG GLU A 14 5.804 4.248 -10.899 1.00 33.35 C ATOM 63 CD GLU A 14 5.424 5.716 -10.902 1.00 23.14 C ATOM 64 OE1 GLU A 14 6.125 6.512 -10.242 1.00 70.33 O ATOM 65 OE2 GLU A 14 4.426 6.069 -11.564 1.00 61.52 O ATOM 0 H GLU A 14 7.093 2.708 -7.453 1.00 72.10 H new ATOM 0 HA GLU A 14 6.465 1.682 -10.048 1.00 60.31 H new ATOM 0 HB2 GLU A 14 5.267 3.559 -8.946 1.00 23.31 H new ATOM 0 HB3 GLU A 14 6.728 4.525 -8.990 1.00 23.31 H new ATOM 0 HG2 GLU A 14 6.643 4.092 -11.577 1.00 33.35 H new ATOM 0 HG3 GLU A 14 4.970 3.660 -11.283 1.00 33.35 H new ATOM 72 N HIS A 15 8.602 1.860 -11.271 1.00 64.53 N ATOM 73 CA HIS A 15 9.815 1.985 -12.072 1.00 51.14 C ATOM 74 C HIS A 15 9.483 2.424 -13.495 1.00 72.14 C ATOM 75 O HIS A 15 8.315 2.584 -13.851 1.00 11.55 O ATOM 76 CB HIS A 15 10.573 0.658 -12.099 1.00 63.25 C ATOM 77 CG HIS A 15 11.211 0.306 -10.791 1.00 64.20 C ATOM 78 ND1 HIS A 15 12.439 0.794 -10.397 1.00 43.00 N ATOM 79 CD2 HIS A 15 10.784 -0.490 -9.783 1.00 72.33 C ATOM 80 CE1 HIS A 15 12.740 0.312 -9.204 1.00 42.14 C ATOM 81 NE2 HIS A 15 11.752 -0.470 -8.809 1.00 53.24 N ATOM 0 H HIS A 15 8.006 1.073 -11.528 1.00 64.53 H new ATOM 0 HA HIS A 15 10.447 2.746 -11.614 1.00 51.14 H new ATOM 0 HB2 HIS A 15 9.885 -0.138 -12.384 1.00 63.25 H new ATOM 0 HB3 HIS A 15 11.343 0.705 -12.869 1.00 63.25 H new ATOM 0 HD1 HIS A 15 13.024 1.428 -10.941 1.00 43.00 H new ATOM 0 HD2 HIS A 15 9.855 -1.039 -9.751 1.00 72.33 H new ATOM 0 HE1 HIS A 15 13.641 0.522 -8.647 1.00 42.14 H new ATOM 89 N LYS A 16 10.517 2.617 -14.306 1.00 44.34 N ATOM 90 CA LYS A 16 10.337 3.037 -15.691 1.00 12.10 C ATOM 91 C LYS A 16 10.992 2.048 -16.649 1.00 74.54 C ATOM 92 O LYS A 16 12.199 1.817 -16.590 1.00 3.45 O ATOM 93 CB LYS A 16 10.925 4.434 -15.903 1.00 22.12 C ATOM 94 CG LYS A 16 10.195 5.248 -16.957 1.00 12.13 C ATOM 95 CD LYS A 16 8.903 5.834 -16.412 1.00 51.24 C ATOM 96 CE LYS A 16 8.145 6.604 -17.483 1.00 61.44 C ATOM 97 NZ LYS A 16 7.340 7.714 -16.904 1.00 32.03 N ATOM 0 H LYS A 16 11.490 2.489 -14.028 1.00 44.34 H new ATOM 0 HA LYS A 16 9.268 3.064 -15.900 1.00 12.10 H new ATOM 0 HB2 LYS A 16 10.902 4.976 -14.957 1.00 22.12 H new ATOM 0 HB3 LYS A 16 11.972 4.338 -16.191 1.00 22.12 H new ATOM 0 HG2 LYS A 16 10.841 6.053 -17.309 1.00 12.13 H new ATOM 0 HG3 LYS A 16 9.975 4.617 -17.818 1.00 12.13 H new ATOM 0 HD2 LYS A 16 8.274 5.033 -16.024 1.00 51.24 H new ATOM 0 HD3 LYS A 16 9.127 6.496 -15.576 1.00 51.24 H new ATOM 0 HE2 LYS A 16 8.851 7.008 -18.208 1.00 61.44 H new ATOM 0 HE3 LYS A 16 7.488 5.923 -18.023 1.00 61.44 H new ATOM 0 HZ1 LYS A 16 6.839 8.214 -17.666 1.00 32.03 H new ATOM 0 HZ2 LYS A 16 6.648 7.327 -16.231 1.00 32.03 H new ATOM 0 HZ3 LYS A 16 7.969 8.378 -16.410 1.00 32.03 H new ATOM 111 N SER A 17 10.187 1.466 -17.533 1.00 40.04 N ATOM 112 CA SER A 17 10.688 0.499 -18.503 1.00 44.42 C ATOM 113 C SER A 17 11.704 1.146 -19.440 1.00 1.42 C ATOM 114 O SER A 17 11.743 2.365 -19.608 1.00 51.45 O ATOM 115 CB SER A 17 9.532 -0.088 -19.314 1.00 53.12 C ATOM 116 OG SER A 17 8.710 0.937 -19.847 1.00 21.35 O ATOM 0 H SER A 17 9.185 1.647 -17.597 1.00 40.04 H new ATOM 0 HA SER A 17 11.183 -0.304 -17.956 1.00 44.42 H new ATOM 0 HB2 SER A 17 9.927 -0.700 -20.125 1.00 53.12 H new ATOM 0 HB3 SER A 17 8.935 -0.744 -18.680 1.00 53.12 H new ATOM 0 HG SER A 17 8.313 0.633 -20.690 1.00 21.35 H new ATOM 122 N PRO A 18 12.547 0.311 -20.065 1.00 4.24 N ATOM 123 CA PRO A 18 13.579 0.778 -20.995 1.00 42.04 C ATOM 124 C PRO A 18 12.988 1.311 -22.296 1.00 42.01 C ATOM 125 O PRO A 18 13.708 1.831 -23.149 1.00 21.20 O ATOM 126 CB PRO A 18 14.412 -0.479 -21.262 1.00 14.33 C ATOM 127 CG PRO A 18 13.478 -1.612 -21.008 1.00 43.13 C ATOM 128 CD PRO A 18 12.558 -1.153 -19.911 1.00 23.22 C ATOM 0 HA PRO A 18 14.154 1.607 -20.583 1.00 42.04 H new ATOM 0 HB2 PRO A 18 14.786 -0.496 -22.286 1.00 14.33 H new ATOM 0 HB3 PRO A 18 15.280 -0.526 -20.604 1.00 14.33 H new ATOM 0 HG2 PRO A 18 12.917 -1.864 -21.908 1.00 43.13 H new ATOM 0 HG3 PRO A 18 14.023 -2.508 -20.711 1.00 43.13 H new ATOM 0 HD2 PRO A 18 11.559 -1.576 -20.021 1.00 23.22 H new ATOM 0 HD3 PRO A 18 12.924 -1.451 -18.929 1.00 23.22 H new ATOM 136 N ASP A 19 11.674 1.179 -22.441 1.00 44.03 N ATOM 137 CA ASP A 19 10.986 1.649 -23.638 1.00 43.11 C ATOM 138 C ASP A 19 10.425 3.052 -23.427 1.00 22.24 C ATOM 139 O ASP A 19 10.316 3.836 -24.368 1.00 42.21 O ATOM 140 CB ASP A 19 9.859 0.687 -24.015 1.00 71.22 C ATOM 141 CG ASP A 19 9.396 0.870 -25.447 1.00 61.02 C ATOM 142 OD1 ASP A 19 10.031 1.657 -26.180 1.00 41.03 O ATOM 143 OD2 ASP A 19 8.399 0.226 -25.835 1.00 64.31 O ATOM 0 H ASP A 19 11.064 0.751 -21.745 1.00 44.03 H new ATOM 0 HA ASP A 19 11.710 1.685 -24.452 1.00 43.11 H new ATOM 0 HB2 ASP A 19 10.199 -0.339 -23.875 1.00 71.22 H new ATOM 0 HB3 ASP A 19 9.016 0.838 -23.341 1.00 71.22 H new ATOM 148 N GLY A 20 10.069 3.360 -22.183 1.00 42.32 N ATOM 149 CA GLY A 20 9.522 4.668 -21.871 1.00 23.21 C ATOM 150 C GLY A 20 8.237 4.583 -21.072 1.00 21.13 C ATOM 151 O GLY A 20 7.626 5.604 -20.756 1.00 70.12 O ATOM 0 H GLY A 20 10.150 2.728 -21.387 1.00 42.32 H new ATOM 0 HA2 GLY A 20 10.259 5.242 -21.309 1.00 23.21 H new ATOM 0 HA3 GLY A 20 9.335 5.211 -22.798 1.00 23.21 H new ATOM 155 N ARG A 21 7.825 3.362 -20.745 1.00 11.41 N ATOM 156 CA ARG A 21 6.602 3.148 -19.980 1.00 42.23 C ATOM 157 C ARG A 21 6.889 3.160 -18.482 1.00 0.34 C ATOM 158 O ARG A 21 7.938 3.633 -18.042 1.00 40.15 O ATOM 159 CB ARG A 21 5.954 1.820 -20.376 1.00 23.04 C ATOM 160 CG ARG A 21 6.046 1.516 -21.862 1.00 50.21 C ATOM 161 CD ARG A 21 5.488 0.139 -22.185 1.00 31.14 C ATOM 162 NE ARG A 21 4.647 0.155 -23.378 1.00 71.14 N ATOM 163 CZ ARG A 21 3.399 0.611 -23.392 1.00 62.43 C ATOM 164 NH1 ARG A 21 2.851 1.085 -22.282 1.00 51.54 N ATOM 165 NH2 ARG A 21 2.697 0.592 -24.518 1.00 43.23 N ATOM 0 H ARG A 21 8.320 2.507 -20.998 1.00 11.41 H new ATOM 0 HA ARG A 21 5.914 3.962 -20.207 1.00 42.23 H new ATOM 0 HB2 ARG A 21 6.430 1.013 -19.819 1.00 23.04 H new ATOM 0 HB3 ARG A 21 4.905 1.835 -20.081 1.00 23.04 H new ATOM 0 HG2 ARG A 21 5.498 2.273 -22.424 1.00 50.21 H new ATOM 0 HG3 ARG A 21 7.086 1.572 -22.182 1.00 50.21 H new ATOM 0 HD2 ARG A 21 6.311 -0.560 -22.331 1.00 31.14 H new ATOM 0 HD3 ARG A 21 4.907 -0.225 -21.337 1.00 31.14 H new ATOM 0 HE ARG A 21 5.039 -0.204 -24.249 1.00 71.14 H new ATOM 0 HH11 ARG A 21 3.387 1.100 -21.415 1.00 51.54 H new ATOM 0 HH12 ARG A 21 1.893 1.435 -22.295 1.00 51.54 H new ATOM 0 HH21 ARG A 21 3.115 0.227 -25.374 1.00 43.23 H new ATOM 0 HH22 ARG A 21 1.739 0.942 -24.528 1.00 43.23 H new ATOM 179 N THR A 22 5.949 2.638 -17.700 1.00 62.50 N ATOM 180 CA THR A 22 6.100 2.590 -16.251 1.00 75.42 C ATOM 181 C THR A 22 5.559 1.281 -15.685 1.00 44.24 C ATOM 182 O THR A 22 4.424 0.895 -15.963 1.00 54.50 O ATOM 183 CB THR A 22 5.375 3.767 -15.572 1.00 3.20 C ATOM 184 OG1 THR A 22 5.993 5.004 -15.946 1.00 73.35 O ATOM 185 CG2 THR A 22 5.403 3.619 -14.058 1.00 73.23 C ATOM 0 H THR A 22 5.075 2.242 -18.046 1.00 62.50 H new ATOM 0 HA THR A 22 7.167 2.660 -16.042 1.00 75.42 H new ATOM 0 HB THR A 22 4.336 3.765 -15.903 1.00 3.20 H new ATOM 0 HG1 THR A 22 5.525 5.748 -15.512 1.00 73.35 H new ATOM 0 HG21 THR A 22 4.885 4.462 -13.600 1.00 73.23 H new ATOM 0 HG22 THR A 22 4.907 2.691 -13.774 1.00 73.23 H new ATOM 0 HG23 THR A 22 6.437 3.598 -13.714 1.00 73.23 H new ATOM 193 N TYR A 23 6.379 0.603 -14.891 1.00 24.24 N ATOM 194 CA TYR A 23 5.984 -0.664 -14.287 1.00 20.13 C ATOM 195 C TYR A 23 6.374 -0.710 -12.813 1.00 22.34 C ATOM 196 O TYR A 23 7.470 -0.294 -12.435 1.00 53.22 O ATOM 197 CB TYR A 23 6.630 -1.833 -15.033 1.00 54.45 C ATOM 198 CG TYR A 23 8.094 -2.023 -14.710 1.00 22.05 C ATOM 199 CD1 TYR A 23 9.076 -1.322 -15.399 1.00 74.13 C ATOM 200 CD2 TYR A 23 8.496 -2.904 -13.713 1.00 4.43 C ATOM 201 CE1 TYR A 23 10.415 -1.494 -15.107 1.00 53.30 C ATOM 202 CE2 TYR A 23 9.833 -3.080 -13.413 1.00 23.44 C ATOM 203 CZ TYR A 23 10.789 -2.374 -14.113 1.00 14.31 C ATOM 204 OH TYR A 23 12.121 -2.546 -13.818 1.00 25.42 O ATOM 0 H TYR A 23 7.322 0.909 -14.650 1.00 24.24 H new ATOM 0 HA TYR A 23 4.900 -0.749 -14.361 1.00 20.13 H new ATOM 0 HB2 TYR A 23 6.091 -2.749 -14.791 1.00 54.45 H new ATOM 0 HB3 TYR A 23 6.521 -1.673 -16.106 1.00 54.45 H new ATOM 0 HD1 TYR A 23 8.787 -0.630 -16.177 1.00 74.13 H new ATOM 0 HD2 TYR A 23 7.751 -3.460 -13.164 1.00 4.43 H new ATOM 0 HE1 TYR A 23 11.165 -0.942 -15.654 1.00 53.30 H new ATOM 0 HE2 TYR A 23 10.128 -3.767 -12.634 1.00 23.44 H new ATOM 0 HH TYR A 23 12.390 -3.462 -14.041 1.00 25.42 H new ATOM 214 N TYR A 24 5.470 -1.220 -11.984 1.00 31.21 N ATOM 215 CA TYR A 24 5.717 -1.320 -10.550 1.00 61.14 C ATOM 216 C TYR A 24 6.385 -2.647 -10.204 1.00 33.41 C ATOM 217 O TYR A 24 6.355 -3.594 -10.990 1.00 60.33 O ATOM 218 CB TYR A 24 4.407 -1.178 -9.775 1.00 14.34 C ATOM 219 CG TYR A 24 3.678 0.119 -10.049 1.00 24.24 C ATOM 220 CD1 TYR A 24 3.032 0.332 -11.260 1.00 1.50 C ATOM 221 CD2 TYR A 24 3.637 1.130 -9.097 1.00 45.30 C ATOM 222 CE1 TYR A 24 2.366 1.516 -11.515 1.00 60.42 C ATOM 223 CE2 TYR A 24 2.973 2.316 -9.343 1.00 73.10 C ATOM 224 CZ TYR A 24 2.339 2.504 -10.554 1.00 32.05 C ATOM 225 OH TYR A 24 1.677 3.684 -10.803 1.00 13.20 O ATOM 0 H TYR A 24 4.559 -1.571 -12.280 1.00 31.21 H new ATOM 0 HA TYR A 24 6.389 -0.511 -10.265 1.00 61.14 H new ATOM 0 HB2 TYR A 24 3.753 -2.013 -10.027 1.00 14.34 H new ATOM 0 HB3 TYR A 24 4.617 -1.249 -8.708 1.00 14.34 H new ATOM 0 HD1 TYR A 24 3.050 -0.440 -12.015 1.00 1.50 H new ATOM 0 HD2 TYR A 24 4.133 0.986 -8.148 1.00 45.30 H new ATOM 0 HE1 TYR A 24 1.869 1.666 -12.462 1.00 60.42 H new ATOM 0 HE2 TYR A 24 2.950 3.092 -8.592 1.00 73.10 H new ATOM 0 HH TYR A 24 1.753 4.273 -10.023 1.00 13.20 H new ATOM 235 N TYR A 25 6.986 -2.708 -9.021 1.00 71.40 N ATOM 236 CA TYR A 25 7.663 -3.918 -8.569 1.00 71.12 C ATOM 237 C TYR A 25 7.473 -4.121 -7.069 1.00 3.40 C ATOM 238 O TYR A 25 7.829 -3.260 -6.265 1.00 53.55 O ATOM 239 CB TYR A 25 9.154 -3.847 -8.901 1.00 64.20 C ATOM 240 CG TYR A 25 9.901 -5.130 -8.612 1.00 13.01 C ATOM 241 CD1 TYR A 25 10.207 -5.500 -7.308 1.00 75.43 C ATOM 242 CD2 TYR A 25 10.299 -5.972 -9.643 1.00 22.22 C ATOM 243 CE1 TYR A 25 10.889 -6.671 -7.040 1.00 31.12 C ATOM 244 CE2 TYR A 25 10.981 -7.146 -9.384 1.00 13.45 C ATOM 245 CZ TYR A 25 11.274 -7.490 -8.081 1.00 34.44 C ATOM 246 OH TYR A 25 11.952 -8.658 -7.817 1.00 63.11 O ATOM 0 H TYR A 25 7.018 -1.934 -8.358 1.00 71.40 H new ATOM 0 HA TYR A 25 7.222 -4.767 -9.090 1.00 71.12 H new ATOM 0 HB2 TYR A 25 9.271 -3.598 -9.956 1.00 64.20 H new ATOM 0 HB3 TYR A 25 9.607 -3.036 -8.330 1.00 64.20 H new ATOM 0 HD1 TYR A 25 9.907 -4.861 -6.490 1.00 75.43 H new ATOM 0 HD2 TYR A 25 10.072 -5.705 -10.664 1.00 22.22 H new ATOM 0 HE1 TYR A 25 11.120 -6.944 -6.021 1.00 31.12 H new ATOM 0 HE2 TYR A 25 11.283 -7.790 -10.197 1.00 13.45 H new ATOM 0 HH TYR A 25 12.149 -9.119 -8.659 1.00 63.11 H new ATOM 256 N ASN A 26 6.911 -5.267 -6.700 1.00 14.43 N ATOM 257 CA ASN A 26 6.673 -5.584 -5.296 1.00 70.12 C ATOM 258 C ASN A 26 7.975 -5.961 -4.596 1.00 31.31 C ATOM 259 O ASN A 26 8.564 -7.006 -4.876 1.00 10.04 O ATOM 260 CB ASN A 26 5.665 -6.729 -5.174 1.00 41.23 C ATOM 261 CG ASN A 26 5.059 -6.821 -3.787 1.00 44.50 C ATOM 262 OD1 ASN A 26 5.653 -6.370 -2.807 1.00 64.03 O ATOM 263 ND2 ASN A 26 3.871 -7.406 -3.698 1.00 21.50 N ATOM 0 H ASN A 26 6.612 -5.991 -7.353 1.00 14.43 H new ATOM 0 HA ASN A 26 6.265 -4.696 -4.813 1.00 70.12 H new ATOM 0 HB2 ASN A 26 4.870 -6.589 -5.906 1.00 41.23 H new ATOM 0 HB3 ASN A 26 6.158 -7.671 -5.415 1.00 41.23 H new ATOM 0 HD21 ASN A 26 3.414 -7.496 -2.791 1.00 21.50 H new ATOM 0 HD22 ASN A 26 3.415 -7.765 -4.537 1.00 21.50 H new ATOM 270 N THR A 27 8.419 -5.103 -3.683 1.00 23.44 N ATOM 271 CA THR A 27 9.651 -5.345 -2.942 1.00 61.32 C ATOM 272 C THR A 27 9.394 -6.213 -1.715 1.00 51.24 C ATOM 273 O THR A 27 10.296 -6.451 -0.913 1.00 14.33 O ATOM 274 CB THR A 27 10.306 -4.025 -2.495 1.00 3.00 C ATOM 275 OG1 THR A 27 9.787 -3.628 -1.221 1.00 5.41 O ATOM 276 CG2 THR A 27 10.057 -2.924 -3.515 1.00 62.53 C ATOM 0 H THR A 27 7.944 -4.234 -3.439 1.00 23.44 H new ATOM 0 HA THR A 27 10.328 -5.868 -3.617 1.00 61.32 H new ATOM 0 HB THR A 27 11.381 -4.187 -2.415 1.00 3.00 H new ATOM 0 HG1 THR A 27 8.874 -3.289 -1.331 1.00 5.41 H new ATOM 0 HG21 THR A 27 10.529 -2.002 -3.177 1.00 62.53 H new ATOM 0 HG22 THR A 27 10.479 -3.217 -4.477 1.00 62.53 H new ATOM 0 HG23 THR A 27 8.984 -2.764 -3.623 1.00 62.53 H new ATOM 284 N GLU A 28 8.158 -6.683 -1.577 1.00 62.24 N ATOM 285 CA GLU A 28 7.784 -7.525 -0.447 1.00 53.20 C ATOM 286 C GLU A 28 7.563 -8.968 -0.892 1.00 41.45 C ATOM 287 O GLU A 28 7.845 -9.909 -0.150 1.00 73.24 O ATOM 288 CB GLU A 28 6.517 -6.986 0.221 1.00 73.33 C ATOM 289 CG GLU A 28 5.886 -7.959 1.204 1.00 43.45 C ATOM 290 CD GLU A 28 4.940 -7.277 2.173 1.00 71.03 C ATOM 291 OE1 GLU A 28 5.417 -6.774 3.212 1.00 73.41 O ATOM 292 OE2 GLU A 28 3.724 -7.246 1.893 1.00 75.44 O ATOM 0 H GLU A 28 7.400 -6.495 -2.233 1.00 62.24 H new ATOM 0 HA GLU A 28 8.602 -7.507 0.273 1.00 53.20 H new ATOM 0 HB2 GLU A 28 6.758 -6.060 0.743 1.00 73.33 H new ATOM 0 HB3 GLU A 28 5.788 -6.737 -0.550 1.00 73.33 H new ATOM 0 HG2 GLU A 28 5.344 -8.727 0.652 1.00 43.45 H new ATOM 0 HG3 GLU A 28 6.672 -8.465 1.765 1.00 43.45 H new ATOM 299 N THR A 29 7.056 -9.134 -2.110 1.00 42.13 N ATOM 300 CA THR A 29 6.796 -10.460 -2.655 1.00 75.31 C ATOM 301 C THR A 29 7.602 -10.701 -3.926 1.00 55.44 C ATOM 302 O THR A 29 7.525 -11.771 -4.530 1.00 14.01 O ATOM 303 CB THR A 29 5.299 -10.656 -2.964 1.00 64.55 C ATOM 304 OG1 THR A 29 4.929 -12.022 -2.745 1.00 73.12 O ATOM 305 CG2 THR A 29 4.988 -10.266 -4.401 1.00 42.34 C ATOM 0 H THR A 29 6.817 -8.366 -2.737 1.00 42.13 H new ATOM 0 HA THR A 29 7.100 -11.179 -1.895 1.00 75.31 H new ATOM 0 HB THR A 29 4.725 -10.013 -2.297 1.00 64.55 H new ATOM 0 HG1 THR A 29 3.976 -12.138 -2.942 1.00 73.12 H new ATOM 0 HG21 THR A 29 3.926 -10.413 -4.596 1.00 42.34 H new ATOM 0 HG22 THR A 29 5.244 -9.218 -4.557 1.00 42.34 H new ATOM 0 HG23 THR A 29 5.571 -10.887 -5.081 1.00 42.34 H new ATOM 313 N LYS A 30 8.376 -9.698 -4.329 1.00 34.51 N ATOM 314 CA LYS A 30 9.199 -9.801 -5.528 1.00 55.32 C ATOM 315 C LYS A 30 8.333 -10.014 -6.766 1.00 14.33 C ATOM 316 O LYS A 30 8.378 -11.073 -7.390 1.00 41.15 O ATOM 317 CB LYS A 30 10.199 -10.950 -5.389 1.00 31.43 C ATOM 318 CG LYS A 30 11.215 -10.741 -4.279 1.00 60.33 C ATOM 319 CD LYS A 30 10.751 -11.364 -2.973 1.00 52.03 C ATOM 320 CE LYS A 30 11.704 -11.042 -1.833 1.00 22.54 C ATOM 321 NZ LYS A 30 11.499 -11.946 -0.667 1.00 13.23 N ATOM 0 H LYS A 30 8.450 -8.805 -3.842 1.00 34.51 H new ATOM 0 HA LYS A 30 9.745 -8.865 -5.644 1.00 55.32 H new ATOM 0 HB2 LYS A 30 9.653 -11.875 -5.201 1.00 31.43 H new ATOM 0 HB3 LYS A 30 10.727 -11.078 -6.334 1.00 31.43 H new ATOM 0 HG2 LYS A 30 12.170 -11.177 -4.572 1.00 60.33 H new ATOM 0 HG3 LYS A 30 11.383 -9.674 -4.135 1.00 60.33 H new ATOM 0 HD2 LYS A 30 9.753 -10.999 -2.729 1.00 52.03 H new ATOM 0 HD3 LYS A 30 10.675 -12.445 -3.091 1.00 52.03 H new ATOM 0 HE2 LYS A 30 12.732 -11.129 -2.184 1.00 22.54 H new ATOM 0 HE3 LYS A 30 11.560 -10.008 -1.520 1.00 22.54 H new ATOM 0 HZ1 LYS A 30 12.167 -11.694 0.089 1.00 13.23 H new ATOM 0 HZ2 LYS A 30 10.525 -11.845 -0.316 1.00 13.23 H new ATOM 0 HZ3 LYS A 30 11.661 -12.931 -0.959 1.00 13.23 H new ATOM 335 N GLN A 31 7.547 -9.000 -7.114 1.00 35.11 N ATOM 336 CA GLN A 31 6.671 -9.078 -8.278 1.00 3.44 C ATOM 337 C GLN A 31 6.813 -7.834 -9.149 1.00 11.00 C ATOM 338 O GLN A 31 7.666 -6.982 -8.898 1.00 73.35 O ATOM 339 CB GLN A 31 5.216 -9.243 -7.837 1.00 72.23 C ATOM 340 CG GLN A 31 4.574 -10.530 -8.330 1.00 53.25 C ATOM 341 CD GLN A 31 3.099 -10.364 -8.641 1.00 62.23 C ATOM 342 OE1 GLN A 31 2.242 -10.921 -7.954 1.00 52.55 O ATOM 343 NE2 GLN A 31 2.796 -9.596 -9.681 1.00 53.00 N ATOM 0 H GLN A 31 7.499 -8.116 -6.608 1.00 35.11 H new ATOM 0 HA GLN A 31 6.965 -9.947 -8.866 1.00 3.44 H new ATOM 0 HB2 GLN A 31 5.170 -9.217 -6.748 1.00 72.23 H new ATOM 0 HB3 GLN A 31 4.636 -8.395 -8.201 1.00 72.23 H new ATOM 0 HG2 GLN A 31 5.094 -10.871 -9.225 1.00 53.25 H new ATOM 0 HG3 GLN A 31 4.697 -11.306 -7.574 1.00 53.25 H new ATOM 0 HE21 GLN A 31 3.539 -9.154 -10.222 1.00 53.00 H new ATOM 0 HE22 GLN A 31 1.820 -9.448 -9.939 1.00 53.00 H new ATOM 352 N SER A 32 5.972 -7.736 -10.174 1.00 32.35 N ATOM 353 CA SER A 32 6.006 -6.599 -11.085 1.00 1.40 C ATOM 354 C SER A 32 4.695 -6.481 -11.857 1.00 64.41 C ATOM 355 O SER A 32 3.967 -7.461 -12.020 1.00 51.24 O ATOM 356 CB SER A 32 7.176 -6.735 -12.061 1.00 71.34 C ATOM 357 OG SER A 32 8.077 -7.745 -11.640 1.00 35.01 O ATOM 0 H SER A 32 5.259 -8.431 -10.394 1.00 32.35 H new ATOM 0 HA SER A 32 6.140 -5.694 -10.492 1.00 1.40 H new ATOM 0 HB2 SER A 32 6.798 -6.972 -13.056 1.00 71.34 H new ATOM 0 HB3 SER A 32 7.702 -5.783 -12.138 1.00 71.34 H new ATOM 0 HG SER A 32 8.758 -7.353 -11.054 1.00 35.01 H new ATOM 363 N THR A 33 4.401 -5.275 -12.331 1.00 51.31 N ATOM 364 CA THR A 33 3.178 -5.027 -13.085 1.00 24.20 C ATOM 365 C THR A 33 3.264 -3.715 -13.856 1.00 10.34 C ATOM 366 O THR A 33 4.144 -2.892 -13.603 1.00 21.02 O ATOM 367 CB THR A 33 1.947 -4.987 -12.161 1.00 32.42 C ATOM 368 OG1 THR A 33 0.767 -4.724 -12.928 1.00 51.41 O ATOM 369 CG2 THR A 33 2.109 -3.921 -11.088 1.00 43.12 C ATOM 0 H THR A 33 4.993 -4.454 -12.206 1.00 51.31 H new ATOM 0 HA THR A 33 3.068 -5.852 -13.789 1.00 24.20 H new ATOM 0 HB THR A 33 1.854 -5.958 -11.674 1.00 32.42 H new ATOM 0 HG1 THR A 33 -0.025 -4.859 -12.367 1.00 51.41 H new ATOM 0 HG21 THR A 33 1.227 -3.912 -10.448 1.00 43.12 H new ATOM 0 HG22 THR A 33 2.991 -4.141 -10.487 1.00 43.12 H new ATOM 0 HG23 THR A 33 2.225 -2.945 -11.559 1.00 43.12 H new ATOM 377 N TRP A 34 2.345 -3.525 -14.795 1.00 71.23 N ATOM 378 CA TRP A 34 2.317 -2.311 -15.603 1.00 12.23 C ATOM 379 C TRP A 34 1.308 -1.311 -15.047 1.00 65.12 C ATOM 380 O TRP A 34 1.211 -0.183 -15.529 1.00 75.11 O ATOM 381 CB TRP A 34 1.973 -2.647 -17.055 1.00 23.03 C ATOM 382 CG TRP A 34 3.082 -3.347 -17.781 1.00 21.14 C ATOM 383 CD1 TRP A 34 3.099 -4.650 -18.190 1.00 43.33 C ATOM 384 CD2 TRP A 34 4.335 -2.782 -18.181 1.00 23.05 C ATOM 385 NE1 TRP A 34 4.288 -4.929 -18.821 1.00 11.42 N ATOM 386 CE2 TRP A 34 5.063 -3.799 -18.829 1.00 20.23 C ATOM 387 CE3 TRP A 34 4.913 -1.516 -18.056 1.00 52.42 C ATOM 388 CZ2 TRP A 34 6.337 -3.587 -19.348 1.00 62.11 C ATOM 389 CZ3 TRP A 34 6.178 -1.307 -18.572 1.00 14.20 C ATOM 390 CH2 TRP A 34 6.878 -2.338 -19.212 1.00 44.41 C ATOM 0 H TRP A 34 1.609 -4.196 -15.016 1.00 71.23 H new ATOM 0 HA TRP A 34 3.308 -1.858 -15.568 1.00 12.23 H new ATOM 0 HB2 TRP A 34 1.082 -3.275 -17.074 1.00 23.03 H new ATOM 0 HB3 TRP A 34 1.725 -1.727 -17.585 1.00 23.03 H new ATOM 0 HD1 TRP A 34 2.297 -5.357 -18.040 1.00 43.33 H new ATOM 0 HE1 TRP A 34 4.551 -5.831 -19.219 1.00 11.42 H new ATOM 0 HE3 TRP A 34 4.381 -0.715 -17.565 1.00 52.42 H new ATOM 0 HZ2 TRP A 34 6.879 -4.381 -19.841 1.00 62.11 H new ATOM 0 HZ3 TRP A 34 6.635 -0.333 -18.480 1.00 14.20 H new ATOM 0 HH2 TRP A 34 7.864 -2.143 -19.606 1.00 44.41 H new ATOM 401 N GLU A 35 0.562 -1.732 -14.031 1.00 74.44 N ATOM 402 CA GLU A 35 -0.440 -0.872 -13.412 1.00 24.21 C ATOM 403 C GLU A 35 -0.099 -0.607 -11.948 1.00 64.03 C ATOM 404 O GLU A 35 0.683 -1.337 -11.339 1.00 5.02 O ATOM 405 CB GLU A 35 -1.827 -1.509 -13.516 1.00 62.44 C ATOM 406 CG GLU A 35 -1.842 -2.993 -13.187 1.00 3.42 C ATOM 407 CD GLU A 35 -3.242 -3.575 -13.183 1.00 24.32 C ATOM 408 OE1 GLU A 35 -3.798 -3.791 -14.280 1.00 31.35 O ATOM 409 OE2 GLU A 35 -3.780 -3.816 -12.082 1.00 13.40 O ATOM 0 H GLU A 35 0.632 -2.663 -13.619 1.00 74.44 H new ATOM 0 HA GLU A 35 -0.444 0.079 -13.945 1.00 24.21 H new ATOM 0 HB2 GLU A 35 -2.508 -0.989 -12.842 1.00 62.44 H new ATOM 0 HB3 GLU A 35 -2.208 -1.366 -14.527 1.00 62.44 H new ATOM 0 HG2 GLU A 35 -1.232 -3.529 -13.914 1.00 3.42 H new ATOM 0 HG3 GLU A 35 -1.385 -3.149 -12.210 1.00 3.42 H new ATOM 509 N ALA B 4 18.316 -1.961 -12.305 1.00 55.43 N ATOM 510 CA ALA B 4 16.873 -1.942 -12.097 1.00 50.13 C ATOM 511 C ALA B 4 16.293 -3.351 -12.147 1.00 72.24 C ATOM 512 O ALA B 4 16.902 -4.281 -12.676 1.00 64.03 O ATOM 513 CB ALA B 4 16.201 -1.055 -13.136 1.00 24.34 C ATOM 0 HA ALA B 4 16.679 -1.532 -11.106 1.00 50.13 H new ATOM 0 HB1 ALA B 4 15.124 -1.050 -12.969 1.00 24.34 H new ATOM 0 HB2 ALA B 4 16.586 -0.039 -13.051 1.00 24.34 H new ATOM 0 HB3 ALA B 4 16.411 -1.440 -14.134 1.00 24.34 H new ATOM 519 N PRO B 5 15.087 -3.516 -11.584 1.00 12.01 N ATOM 520 CA PRO B 5 14.398 -4.810 -11.552 1.00 2.44 C ATOM 521 C PRO B 5 13.921 -5.247 -12.932 1.00 63.13 C ATOM 522 O PRO B 5 13.940 -4.479 -13.894 1.00 54.22 O ATOM 523 CB PRO B 5 13.203 -4.553 -10.630 1.00 5.42 C ATOM 524 CG PRO B 5 12.955 -3.087 -10.732 1.00 31.34 C ATOM 525 CD PRO B 5 14.302 -2.452 -10.935 1.00 44.23 C ATOM 0 HA PRO B 5 15.053 -5.612 -11.211 1.00 2.44 H new ATOM 0 HB2 PRO B 5 12.330 -5.125 -10.944 1.00 5.42 H new ATOM 0 HB3 PRO B 5 13.424 -4.847 -9.604 1.00 5.42 H new ATOM 0 HG2 PRO B 5 12.288 -2.861 -11.564 1.00 31.34 H new ATOM 0 HG3 PRO B 5 12.477 -2.708 -9.828 1.00 31.34 H new ATOM 0 HD2 PRO B 5 14.236 -1.562 -11.561 1.00 44.23 H new ATOM 0 HD3 PRO B 5 14.748 -2.144 -9.989 1.00 44.23 H new ATOM 533 N PRO B 6 13.483 -6.511 -13.035 1.00 41.41 N ATOM 534 CA PRO B 6 12.992 -7.078 -14.294 1.00 71.22 C ATOM 535 C PRO B 6 11.657 -6.477 -14.719 1.00 55.12 C ATOM 536 O PRO B 6 11.064 -5.678 -13.992 1.00 70.51 O ATOM 537 CB PRO B 6 12.830 -8.566 -13.973 1.00 64.25 C ATOM 538 CG PRO B 6 12.625 -8.616 -12.499 1.00 11.32 C ATOM 539 CD PRO B 6 13.433 -7.482 -11.930 1.00 31.32 C ATOM 0 HA PRO B 6 13.671 -6.878 -15.123 1.00 71.22 H new ATOM 0 HB2 PRO B 6 11.981 -8.996 -14.505 1.00 64.25 H new ATOM 0 HB3 PRO B 6 13.712 -9.133 -14.269 1.00 64.25 H new ATOM 0 HG2 PRO B 6 11.570 -8.508 -12.248 1.00 11.32 H new ATOM 0 HG3 PRO B 6 12.953 -9.572 -12.091 1.00 11.32 H new ATOM 0 HD2 PRO B 6 12.962 -7.058 -11.043 1.00 31.32 H new ATOM 0 HD3 PRO B 6 14.431 -7.808 -11.636 1.00 31.32 H new ATOM 547 N LEU B 7 11.187 -6.865 -15.900 1.00 23.02 N ATOM 548 CA LEU B 7 9.920 -6.364 -16.422 1.00 24.43 C ATOM 549 C LEU B 7 8.795 -7.362 -16.169 1.00 31.40 C ATOM 550 O LEU B 7 8.993 -8.577 -16.188 1.00 24.30 O ATOM 551 CB LEU B 7 10.040 -6.082 -17.920 1.00 54.43 C ATOM 552 CG LEU B 7 9.841 -4.627 -18.347 1.00 3.43 C ATOM 553 CD1 LEU B 7 10.710 -3.702 -17.508 1.00 53.43 C ATOM 554 CD2 LEU B 7 10.152 -4.457 -19.827 1.00 25.44 C ATOM 0 H LEU B 7 11.664 -7.525 -16.514 1.00 23.02 H new ATOM 0 HA LEU B 7 9.681 -5.436 -15.902 1.00 24.43 H new ATOM 0 HB2 LEU B 7 11.026 -6.406 -18.252 1.00 54.43 H new ATOM 0 HB3 LEU B 7 9.309 -6.697 -18.445 1.00 54.43 H new ATOM 0 HG LEU B 7 8.797 -4.360 -18.183 1.00 3.43 H new ATOM 0 HD11 LEU B 7 10.556 -2.671 -17.825 1.00 53.43 H new ATOM 0 HD12 LEU B 7 10.439 -3.803 -16.457 1.00 53.43 H new ATOM 0 HD13 LEU B 7 11.759 -3.969 -17.640 1.00 53.43 H new ATOM 0 HD21 LEU B 7 10.005 -3.415 -20.112 1.00 25.44 H new ATOM 0 HD22 LEU B 7 11.187 -4.742 -20.016 1.00 25.44 H new ATOM 0 HD23 LEU B 7 9.487 -5.091 -20.414 1.00 25.44 H new ATOM 566 N PRO B 8 7.583 -6.840 -15.928 1.00 42.24 N ATOM 567 CA PRO B 8 6.401 -7.668 -15.670 1.00 42.52 C ATOM 568 C PRO B 8 5.938 -8.420 -16.913 1.00 31.32 C ATOM 569 O PRO B 8 6.540 -8.305 -17.980 1.00 65.42 O ATOM 570 CB PRO B 8 5.343 -6.650 -15.236 1.00 44.22 C ATOM 571 CG PRO B 8 5.771 -5.368 -15.864 1.00 74.24 C ATOM 572 CD PRO B 8 7.274 -5.401 -15.891 1.00 13.34 C ATOM 0 HA PRO B 8 6.599 -8.441 -14.927 1.00 42.52 H new ATOM 0 HB2 PRO B 8 4.349 -6.944 -15.573 1.00 44.22 H new ATOM 0 HB3 PRO B 8 5.298 -6.564 -14.150 1.00 44.22 H new ATOM 0 HG2 PRO B 8 5.365 -5.272 -16.871 1.00 74.24 H new ATOM 0 HG3 PRO B 8 5.410 -4.514 -15.292 1.00 74.24 H new ATOM 0 HD2 PRO B 8 7.672 -4.882 -16.763 1.00 13.34 H new ATOM 0 HD3 PRO B 8 7.702 -4.920 -15.011 1.00 13.34 H new