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 136:sc= 1.09 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.165 K(o=1.3,f=-3.7) 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 120:sc= -1.2 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.503 USER MOD Single : A 23 TYR OH : rot -117:sc= 0.338 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= -1.38 K(o=-1.4,f=-12!) USER MOD Single : A 27 THR OG1 : rot -74:sc= 0.138 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= -0.558 X(o=-0.56,f=-0.55) USER MOD Single : A 32 SER OG : rot -73:sc= 0.656 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.259 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 3.526 -1.225 -1.412 1.00 53.23 N ATOM 9 CA SER A 11 4.969 -1.371 -1.266 1.00 61.40 C ATOM 10 C SER A 11 5.641 -1.516 -2.628 1.00 23.30 C ATOM 11 O SER A 11 6.775 -1.986 -2.726 1.00 32.21 O ATOM 12 CB SER A 11 5.294 -2.585 -0.393 1.00 12.12 C ATOM 13 OG SER A 11 5.952 -2.194 0.800 1.00 53.42 O ATOM 0 HA SER A 11 5.353 -0.472 -0.784 1.00 61.40 H new ATOM 0 HB2 SER A 11 4.375 -3.117 -0.147 1.00 12.12 H new ATOM 0 HB3 SER A 11 5.925 -3.279 -0.949 1.00 12.12 H new ATOM 0 HG SER A 11 6.147 -2.987 1.341 1.00 53.42 H new ATOM 19 N TRP A 12 4.934 -1.109 -3.676 1.00 32.44 N ATOM 20 CA TRP A 12 5.461 -1.193 -5.033 1.00 21.51 C ATOM 21 C TRP A 12 6.318 0.024 -5.360 1.00 45.13 C ATOM 22 O TRP A 12 6.347 0.997 -4.606 1.00 41.42 O ATOM 23 CB TRP A 12 4.316 -1.312 -6.040 1.00 64.33 C ATOM 24 CG TRP A 12 3.487 -2.547 -5.854 1.00 11.40 C ATOM 25 CD1 TRP A 12 2.666 -2.831 -4.800 1.00 53.14 C ATOM 26 CD2 TRP A 12 3.400 -3.663 -6.746 1.00 30.43 C ATOM 27 NE1 TRP A 12 2.074 -4.057 -4.983 1.00 74.34 N ATOM 28 CE2 TRP A 12 2.507 -4.588 -6.170 1.00 11.14 C ATOM 29 CE3 TRP A 12 3.988 -3.972 -7.975 1.00 51.54 C ATOM 30 CZ2 TRP A 12 2.191 -5.798 -6.782 1.00 12.21 C ATOM 31 CZ3 TRP A 12 3.673 -5.173 -8.582 1.00 4.24 C ATOM 32 CH2 TRP A 12 2.781 -6.074 -7.985 1.00 41.32 C ATOM 0 H TRP A 12 3.994 -0.718 -3.612 1.00 32.44 H new ATOM 0 HA TRP A 12 6.087 -2.083 -5.099 1.00 21.51 H new ATOM 0 HB2 TRP A 12 3.674 -0.436 -5.954 1.00 64.33 H new ATOM 0 HB3 TRP A 12 4.727 -1.308 -7.049 1.00 64.33 H new ATOM 0 HD1 TRP A 12 2.506 -2.187 -3.948 1.00 53.14 H new ATOM 0 HE1 TRP A 12 1.418 -4.500 -4.340 1.00 74.34 H new ATOM 0 HE3 TRP A 12 4.677 -3.284 -8.443 1.00 51.54 H new ATOM 0 HZ2 TRP A 12 1.504 -6.494 -6.323 1.00 12.21 H new ATOM 0 HZ3 TRP A 12 4.122 -5.421 -9.532 1.00 4.24 H new ATOM 0 HH2 TRP A 12 2.555 -7.005 -8.484 1.00 41.32 H new ATOM 43 N THR A 13 7.017 -0.036 -6.490 1.00 1.51 N ATOM 44 CA THR A 13 7.876 1.062 -6.916 1.00 51.02 C ATOM 45 C THR A 13 7.711 1.343 -8.405 1.00 54.03 C ATOM 46 O THR A 13 7.980 0.482 -9.242 1.00 31.22 O ATOM 47 CB THR A 13 9.358 0.762 -6.623 1.00 61.25 C ATOM 48 OG1 THR A 13 9.728 -0.494 -7.205 1.00 13.44 O ATOM 49 CG2 THR A 13 9.618 0.729 -5.125 1.00 32.31 C ATOM 0 H THR A 13 7.005 -0.833 -7.126 1.00 1.51 H new ATOM 0 HA THR A 13 7.571 1.941 -6.347 1.00 51.02 H new ATOM 0 HB THR A 13 9.960 1.557 -7.062 1.00 61.25 H new ATOM 0 HG1 THR A 13 10.600 -0.407 -7.643 1.00 13.44 H new ATOM 0 HG21 THR A 13 10.671 0.515 -4.943 1.00 32.31 H new ATOM 0 HG22 THR A 13 9.363 1.696 -4.690 1.00 32.31 H new ATOM 0 HG23 THR A 13 9.006 -0.048 -4.666 1.00 32.31 H new ATOM 57 N GLU A 14 7.267 2.554 -8.729 1.00 31.23 N ATOM 58 CA GLU A 14 7.066 2.947 -10.118 1.00 61.15 C ATOM 59 C GLU A 14 8.403 3.151 -10.825 1.00 3.02 C ATOM 60 O GLU A 14 9.149 4.079 -10.510 1.00 25.33 O ATOM 61 CB GLU A 14 6.236 4.230 -10.194 1.00 10.12 C ATOM 62 CG GLU A 14 5.926 4.672 -11.614 1.00 61.02 C ATOM 63 CD GLU A 14 5.430 6.103 -11.685 1.00 4.32 C ATOM 64 OE1 GLU A 14 5.002 6.636 -10.640 1.00 32.42 O ATOM 65 OE2 GLU A 14 5.472 6.691 -12.786 1.00 54.01 O ATOM 0 H GLU A 14 7.040 3.279 -8.048 1.00 31.23 H new ATOM 0 HA GLU A 14 6.527 2.144 -10.621 1.00 61.15 H new ATOM 0 HB2 GLU A 14 5.300 4.079 -9.657 1.00 10.12 H new ATOM 0 HB3 GLU A 14 6.771 5.030 -9.682 1.00 10.12 H new ATOM 0 HG2 GLU A 14 6.823 4.572 -12.226 1.00 61.02 H new ATOM 0 HG3 GLU A 14 5.173 4.009 -12.041 1.00 61.02 H new ATOM 72 N HIS A 15 8.700 2.277 -11.782 1.00 11.24 N ATOM 73 CA HIS A 15 9.947 2.361 -12.533 1.00 61.24 C ATOM 74 C HIS A 15 9.680 2.728 -13.990 1.00 72.41 C ATOM 75 O HIS A 15 8.529 2.875 -14.404 1.00 25.45 O ATOM 76 CB HIS A 15 10.701 1.033 -12.460 1.00 25.12 C ATOM 77 CG HIS A 15 11.283 0.748 -11.109 1.00 40.53 C ATOM 78 ND1 HIS A 15 12.497 1.251 -10.692 1.00 2.34 N ATOM 79 CD2 HIS A 15 10.809 0.010 -10.079 1.00 20.40 C ATOM 80 CE1 HIS A 15 12.746 0.832 -9.464 1.00 13.54 C ATOM 81 NE2 HIS A 15 11.736 0.078 -9.069 1.00 24.45 N ATOM 0 H HIS A 15 8.094 1.503 -12.055 1.00 11.24 H new ATOM 0 HA HIS A 15 10.560 3.144 -12.086 1.00 61.24 H new ATOM 0 HB2 HIS A 15 10.023 0.224 -12.732 1.00 25.12 H new ATOM 0 HB3 HIS A 15 11.503 1.039 -13.198 1.00 25.12 H new ATOM 0 HD1 HIS A 15 13.107 1.853 -11.245 1.00 2.34 H new ATOM 0 HD2 HIS A 15 9.875 -0.532 -10.056 1.00 20.40 H new ATOM 0 HE1 HIS A 15 13.625 1.066 -8.882 1.00 13.54 H new ATOM 89 N LYS A 16 10.750 2.875 -14.764 1.00 31.21 N ATOM 90 CA LYS A 16 10.632 3.224 -16.175 1.00 22.13 C ATOM 91 C LYS A 16 11.303 2.173 -17.053 1.00 62.11 C ATOM 92 O LYS A 16 12.479 1.857 -16.871 1.00 71.20 O ATOM 93 CB LYS A 16 11.257 4.596 -16.435 1.00 42.34 C ATOM 94 CG LYS A 16 10.616 5.347 -17.590 1.00 2.23 C ATOM 95 CD LYS A 16 9.344 6.056 -17.156 1.00 72.40 C ATOM 96 CE LYS A 16 8.796 6.944 -18.262 1.00 73.24 C ATOM 97 NZ LYS A 16 9.416 8.297 -18.246 1.00 3.42 N ATOM 0 H LYS A 16 11.709 2.758 -14.438 1.00 31.21 H new ATOM 0 HA LYS A 16 9.572 3.260 -16.428 1.00 22.13 H new ATOM 0 HB2 LYS A 16 11.177 5.200 -15.531 1.00 42.34 H new ATOM 0 HB3 LYS A 16 12.320 4.469 -16.640 1.00 42.34 H new ATOM 0 HG2 LYS A 16 11.322 6.076 -17.988 1.00 2.23 H new ATOM 0 HG3 LYS A 16 10.388 4.650 -18.397 1.00 2.23 H new ATOM 0 HD2 LYS A 16 8.593 5.318 -16.875 1.00 72.40 H new ATOM 0 HD3 LYS A 16 9.546 6.659 -16.271 1.00 72.40 H new ATOM 0 HE2 LYS A 16 8.977 6.473 -19.228 1.00 73.24 H new ATOM 0 HE3 LYS A 16 7.716 7.038 -18.150 1.00 73.24 H new ATOM 0 HZ1 LYS A 16 9.016 8.871 -19.015 1.00 3.42 H new ATOM 0 HZ2 LYS A 16 9.222 8.757 -17.333 1.00 3.42 H new ATOM 0 HZ3 LYS A 16 10.444 8.209 -18.378 1.00 3.42 H new ATOM 111 N SER A 17 10.549 1.636 -18.007 1.00 32.13 N ATOM 112 CA SER A 17 11.070 0.619 -18.912 1.00 64.30 C ATOM 113 C SER A 17 12.107 1.215 -19.860 1.00 30.34 C ATOM 114 O SER A 17 12.156 2.424 -20.086 1.00 72.12 O ATOM 115 CB SER A 17 9.931 -0.012 -19.715 1.00 42.34 C ATOM 116 OG SER A 17 9.079 0.982 -20.257 1.00 74.04 O ATOM 0 H SER A 17 9.575 1.889 -18.173 1.00 32.13 H new ATOM 0 HA SER A 17 11.553 -0.153 -18.312 1.00 64.30 H new ATOM 0 HB2 SER A 17 10.343 -0.621 -20.520 1.00 42.34 H new ATOM 0 HB3 SER A 17 9.355 -0.679 -19.073 1.00 42.34 H new ATOM 0 HG SER A 17 9.073 0.910 -21.234 1.00 74.04 H new ATOM 122 N PRO A 18 12.957 0.346 -20.427 1.00 51.25 N ATOM 123 CA PRO A 18 14.008 0.762 -21.360 1.00 43.53 C ATOM 124 C PRO A 18 13.444 1.235 -22.696 1.00 64.20 C ATOM 125 O PRO A 18 14.180 1.724 -23.553 1.00 65.01 O ATOM 126 CB PRO A 18 14.838 -0.510 -21.550 1.00 2.30 C ATOM 127 CG PRO A 18 13.894 -1.625 -21.260 1.00 11.23 C ATOM 128 CD PRO A 18 12.956 -1.109 -20.203 1.00 65.10 C ATOM 0 HA PRO A 18 14.580 1.608 -20.978 1.00 43.53 H new ATOM 0 HB2 PRO A 18 15.232 -0.578 -22.564 1.00 2.30 H new ATOM 0 HB3 PRO A 18 15.693 -0.529 -20.874 1.00 2.30 H new ATOM 0 HG2 PRO A 18 13.348 -1.918 -22.157 1.00 11.23 H new ATOM 0 HG3 PRO A 18 14.429 -2.508 -20.910 1.00 11.23 H new ATOM 0 HD2 PRO A 18 11.957 -1.532 -20.311 1.00 65.10 H new ATOM 0 HD3 PRO A 18 13.302 -1.362 -19.201 1.00 65.10 H new ATOM 136 N ASP A 19 12.135 1.086 -22.866 1.00 64.32 N ATOM 137 CA ASP A 19 11.473 1.499 -24.098 1.00 35.33 C ATOM 138 C ASP A 19 10.914 2.912 -23.966 1.00 51.24 C ATOM 139 O ASP A 19 10.811 3.644 -24.950 1.00 70.21 O ATOM 140 CB ASP A 19 10.348 0.523 -24.449 1.00 1.23 C ATOM 141 CG ASP A 19 10.026 0.520 -25.930 1.00 55.30 C ATOM 142 OD1 ASP A 19 10.571 1.376 -26.658 1.00 63.11 O ATOM 143 OD2 ASP A 19 9.228 -0.338 -26.361 1.00 51.04 O ATOM 0 H ASP A 19 11.512 0.683 -22.167 1.00 64.32 H new ATOM 0 HA ASP A 19 12.212 1.493 -24.899 1.00 35.33 H new ATOM 0 HB2 ASP A 19 10.634 -0.483 -24.140 1.00 1.23 H new ATOM 0 HB3 ASP A 19 9.453 0.787 -23.886 1.00 1.23 H new ATOM 148 N GLY A 20 10.553 3.290 -22.743 1.00 63.44 N ATOM 149 CA GLY A 20 10.008 4.613 -22.506 1.00 44.51 C ATOM 150 C GLY A 20 8.683 4.572 -21.773 1.00 35.25 C ATOM 151 O GLY A 20 8.010 5.593 -21.634 1.00 12.51 O ATOM 0 H GLY A 20 10.629 2.703 -21.912 1.00 63.44 H new ATOM 0 HA2 GLY A 20 10.722 5.198 -21.927 1.00 44.51 H new ATOM 0 HA3 GLY A 20 9.876 5.124 -23.460 1.00 44.51 H new ATOM 155 N ARG A 21 8.305 3.387 -21.303 1.00 10.21 N ATOM 156 CA ARG A 21 7.049 3.216 -20.582 1.00 42.12 C ATOM 157 C ARG A 21 7.273 3.289 -19.075 1.00 23.24 C ATOM 158 O ARG A 21 8.299 3.789 -18.611 1.00 71.03 O ATOM 159 CB ARG A 21 6.404 1.878 -20.949 1.00 5.12 C ATOM 160 CG ARG A 21 6.627 1.471 -22.396 1.00 40.02 C ATOM 161 CD ARG A 21 6.070 0.084 -22.677 1.00 24.03 C ATOM 162 NE ARG A 21 5.275 0.051 -23.901 1.00 64.44 N ATOM 163 CZ ARG A 21 4.490 -0.966 -24.240 1.00 41.33 C ATOM 164 NH1 ARG A 21 4.395 -2.026 -23.450 1.00 71.33 N ATOM 165 NH2 ARG A 21 3.798 -0.922 -25.371 1.00 74.23 N ATOM 0 H ARG A 21 8.851 2.532 -21.409 1.00 10.21 H new ATOM 0 HA ARG A 21 6.379 4.026 -20.872 1.00 42.12 H new ATOM 0 HB2 ARG A 21 6.802 1.101 -20.296 1.00 5.12 H new ATOM 0 HB3 ARG A 21 5.332 1.936 -20.758 1.00 5.12 H new ATOM 0 HG2 ARG A 21 6.151 2.196 -23.056 1.00 40.02 H new ATOM 0 HG3 ARG A 21 7.694 1.488 -22.620 1.00 40.02 H new ATOM 0 HD2 ARG A 21 6.892 -0.627 -22.760 1.00 24.03 H new ATOM 0 HD3 ARG A 21 5.455 -0.237 -21.836 1.00 24.03 H new ATOM 0 HE ARG A 21 5.325 0.852 -24.530 1.00 64.44 H new ATOM 0 HH11 ARG A 21 4.925 -2.062 -22.579 1.00 71.33 H new ATOM 0 HH12 ARG A 21 3.792 -2.805 -23.713 1.00 71.33 H new ATOM 0 HH21 ARG A 21 3.868 -0.107 -25.981 1.00 74.23 H new ATOM 0 HH22 ARG A 21 3.195 -1.703 -25.631 1.00 74.23 H new ATOM 179 N THR A 22 6.306 2.787 -18.313 1.00 23.22 N ATOM 180 CA THR A 22 6.397 2.796 -16.858 1.00 55.22 C ATOM 181 C THR A 22 5.833 1.510 -16.264 1.00 50.41 C ATOM 182 O THR A 22 4.712 1.110 -16.577 1.00 72.45 O ATOM 183 CB THR A 22 5.645 3.999 -16.256 1.00 63.25 C ATOM 184 OG1 THR A 22 6.276 5.220 -16.656 1.00 43.42 O ATOM 185 CG2 THR A 22 5.613 3.912 -14.738 1.00 61.01 C ATOM 0 H THR A 22 5.451 2.369 -18.679 1.00 23.22 H new ATOM 0 HA THR A 22 7.455 2.875 -16.608 1.00 55.22 H new ATOM 0 HB THR A 22 4.620 3.982 -16.626 1.00 63.25 H new ATOM 0 HG1 THR A 22 5.792 5.980 -16.271 1.00 43.42 H new ATOM 0 HG21 THR A 22 5.077 4.772 -14.336 1.00 61.01 H new ATOM 0 HG22 THR A 22 5.106 2.995 -14.437 1.00 61.01 H new ATOM 0 HG23 THR A 22 6.632 3.907 -14.352 1.00 61.01 H new ATOM 193 N TYR A 23 6.616 0.868 -15.405 1.00 4.42 N ATOM 194 CA TYR A 23 6.196 -0.374 -14.768 1.00 14.22 C ATOM 195 C TYR A 23 6.525 -0.361 -13.278 1.00 53.21 C ATOM 196 O TYR A 23 7.607 0.064 -12.874 1.00 24.55 O ATOM 197 CB TYR A 23 6.871 -1.570 -15.440 1.00 74.51 C ATOM 198 CG TYR A 23 8.320 -1.747 -15.048 1.00 43.25 C ATOM 199 CD1 TYR A 23 9.332 -1.091 -15.739 1.00 54.55 C ATOM 200 CD2 TYR A 23 8.679 -2.570 -13.988 1.00 60.14 C ATOM 201 CE1 TYR A 23 10.658 -1.249 -15.386 1.00 34.02 C ATOM 202 CE2 TYR A 23 10.002 -2.733 -13.627 1.00 22.32 C ATOM 203 CZ TYR A 23 10.988 -2.071 -14.329 1.00 12.15 C ATOM 204 OH TYR A 23 12.307 -2.232 -13.972 1.00 61.13 O ATOM 0 H TYR A 23 7.546 1.187 -15.134 1.00 4.42 H new ATOM 0 HA TYR A 23 5.116 -0.464 -14.882 1.00 14.22 H new ATOM 0 HB2 TYR A 23 6.321 -2.476 -15.186 1.00 74.51 H new ATOM 0 HB3 TYR A 23 6.808 -1.451 -16.522 1.00 74.51 H new ATOM 0 HD1 TYR A 23 9.077 -0.446 -16.567 1.00 54.55 H new ATOM 0 HD2 TYR A 23 7.910 -3.091 -13.437 1.00 60.14 H new ATOM 0 HE1 TYR A 23 11.432 -0.732 -15.934 1.00 34.02 H new ATOM 0 HE2 TYR A 23 10.263 -3.376 -12.799 1.00 22.32 H new ATOM 0 HH TYR A 23 12.565 -3.170 -14.089 1.00 61.13 H new ATOM 214 N TYR A 24 5.583 -0.829 -12.467 1.00 72.30 N ATOM 215 CA TYR A 24 5.770 -0.871 -11.022 1.00 2.34 C ATOM 216 C TYR A 24 6.411 -2.187 -10.593 1.00 22.01 C ATOM 217 O TYR A 24 6.398 -3.168 -11.337 1.00 24.24 O ATOM 218 CB TYR A 24 4.430 -0.686 -10.307 1.00 64.41 C ATOM 219 CG TYR A 24 3.725 0.602 -10.666 1.00 1.14 C ATOM 220 CD1 TYR A 24 3.127 0.767 -11.909 1.00 63.11 C ATOM 221 CD2 TYR A 24 3.657 1.655 -9.762 1.00 24.04 C ATOM 222 CE1 TYR A 24 2.482 1.943 -12.241 1.00 64.44 C ATOM 223 CE2 TYR A 24 3.013 2.834 -10.085 1.00 24.42 C ATOM 224 CZ TYR A 24 2.428 2.973 -11.326 1.00 33.32 C ATOM 225 OH TYR A 24 1.786 4.146 -11.652 1.00 65.30 O ATOM 0 H TYR A 24 4.682 -1.185 -12.786 1.00 72.30 H new ATOM 0 HA TYR A 24 6.438 -0.055 -10.744 1.00 2.34 H new ATOM 0 HB2 TYR A 24 3.779 -1.526 -10.549 1.00 64.41 H new ATOM 0 HB3 TYR A 24 4.596 -0.712 -9.230 1.00 64.41 H new ATOM 0 HD1 TYR A 24 3.167 -0.038 -12.628 1.00 63.11 H new ATOM 0 HD2 TYR A 24 4.116 1.550 -8.790 1.00 24.04 H new ATOM 0 HE1 TYR A 24 2.023 2.055 -13.212 1.00 64.44 H new ATOM 0 HE2 TYR A 24 2.968 3.642 -9.370 1.00 24.42 H new ATOM 0 HH TYR A 24 1.838 4.768 -10.897 1.00 65.30 H new ATOM 235 N TYR A 25 6.971 -2.200 -9.388 1.00 74.02 N ATOM 236 CA TYR A 25 7.619 -3.394 -8.859 1.00 73.33 C ATOM 237 C TYR A 25 7.365 -3.534 -7.361 1.00 54.14 C ATOM 238 O TYR A 25 7.678 -2.636 -6.581 1.00 53.22 O ATOM 239 CB TYR A 25 9.123 -3.346 -9.130 1.00 63.03 C ATOM 240 CG TYR A 25 9.845 -4.625 -8.771 1.00 33.33 C ATOM 241 CD1 TYR A 25 10.127 -4.938 -7.447 1.00 0.25 C ATOM 242 CD2 TYR A 25 10.245 -5.521 -9.755 1.00 12.23 C ATOM 243 CE1 TYR A 25 10.786 -6.105 -7.113 1.00 65.11 C ATOM 244 CE2 TYR A 25 10.903 -6.691 -9.430 1.00 44.04 C ATOM 245 CZ TYR A 25 11.172 -6.979 -8.109 1.00 1.45 C ATOM 246 OH TYR A 25 11.829 -8.143 -7.782 1.00 2.45 O ATOM 0 H TYR A 25 6.989 -1.397 -8.759 1.00 74.02 H new ATOM 0 HA TYR A 25 7.193 -4.261 -9.364 1.00 73.33 H new ATOM 0 HB2 TYR A 25 9.287 -3.131 -10.186 1.00 63.03 H new ATOM 0 HB3 TYR A 25 9.559 -2.522 -8.565 1.00 63.03 H new ATOM 0 HD1 TYR A 25 9.826 -4.257 -6.665 1.00 0.25 H new ATOM 0 HD2 TYR A 25 10.038 -5.299 -10.791 1.00 12.23 H new ATOM 0 HE1 TYR A 25 10.998 -6.332 -6.079 1.00 65.11 H new ATOM 0 HE2 TYR A 25 11.205 -7.377 -10.207 1.00 44.04 H new ATOM 0 HH TYR A 25 12.029 -8.646 -8.599 1.00 2.45 H new ATOM 256 N ASN A 26 6.795 -4.668 -6.968 1.00 32.32 N ATOM 257 CA ASN A 26 6.498 -4.927 -5.564 1.00 30.54 C ATOM 258 C ASN A 26 7.767 -5.284 -4.796 1.00 44.20 C ATOM 259 O ASN A 26 8.355 -6.346 -5.004 1.00 1.02 O ATOM 260 CB ASN A 26 5.477 -6.060 -5.437 1.00 62.22 C ATOM 261 CG ASN A 26 4.818 -6.095 -4.072 1.00 0.21 C ATOM 262 OD1 ASN A 26 5.380 -5.616 -3.087 1.00 11.12 O ATOM 263 ND2 ASN A 26 3.620 -6.664 -4.008 1.00 12.31 N ATOM 0 H ASN A 26 6.530 -5.422 -7.602 1.00 32.32 H new ATOM 0 HA ASN A 26 6.078 -4.018 -5.134 1.00 30.54 H new ATOM 0 HB2 ASN A 26 4.711 -5.943 -6.204 1.00 62.22 H new ATOM 0 HB3 ASN A 26 5.971 -7.013 -5.623 1.00 62.22 H new ATOM 0 HD21 ASN A 26 3.128 -6.717 -3.116 1.00 12.31 H new ATOM 0 HD22 ASN A 26 3.192 -7.048 -4.851 1.00 12.31 H new ATOM 270 N THR A 27 8.186 -4.388 -3.907 1.00 32.53 N ATOM 271 CA THR A 27 9.385 -4.607 -3.108 1.00 61.21 C ATOM 272 C THR A 27 9.071 -5.417 -1.855 1.00 44.22 C ATOM 273 O THR A 27 9.939 -5.626 -1.008 1.00 33.31 O ATOM 274 CB THR A 27 10.036 -3.274 -2.694 1.00 54.44 C ATOM 275 OG1 THR A 27 9.494 -2.832 -1.445 1.00 4.45 O ATOM 276 CG2 THR A 27 9.808 -2.208 -3.756 1.00 63.33 C ATOM 0 H THR A 27 7.712 -3.504 -3.723 1.00 32.53 H new ATOM 0 HA THR A 27 10.083 -5.165 -3.733 1.00 61.21 H new ATOM 0 HB THR A 27 11.109 -3.436 -2.588 1.00 54.44 H new ATOM 0 HG1 THR A 27 8.584 -2.495 -1.584 1.00 4.45 H new ATOM 0 HG21 THR A 27 10.277 -1.275 -3.442 1.00 63.33 H new ATOM 0 HG22 THR A 27 10.246 -2.535 -4.699 1.00 63.33 H new ATOM 0 HG23 THR A 27 8.738 -2.050 -3.889 1.00 63.33 H new ATOM 284 N GLU A 28 7.826 -5.870 -1.745 1.00 44.31 N ATOM 285 CA GLU A 28 7.399 -6.657 -0.594 1.00 45.31 C ATOM 286 C GLU A 28 7.183 -8.116 -0.983 1.00 72.32 C ATOM 287 O GLU A 28 7.404 -9.025 -0.182 1.00 3.45 O ATOM 288 CB GLU A 28 6.112 -6.079 -0.002 1.00 43.22 C ATOM 289 CG GLU A 28 5.435 -7.001 0.998 1.00 54.35 C ATOM 290 CD GLU A 28 4.683 -6.242 2.074 1.00 32.21 C ATOM 291 OE1 GLU A 28 4.438 -5.032 1.887 1.00 74.31 O ATOM 292 OE2 GLU A 28 4.340 -6.860 3.104 1.00 15.40 O ATOM 0 H GLU A 28 7.096 -5.706 -2.438 1.00 44.31 H new ATOM 0 HA GLU A 28 8.187 -6.612 0.157 1.00 45.31 H new ATOM 0 HB2 GLU A 28 6.340 -5.132 0.486 1.00 43.22 H new ATOM 0 HB3 GLU A 28 5.416 -5.861 -0.812 1.00 43.22 H new ATOM 0 HG2 GLU A 28 4.743 -7.658 0.471 1.00 54.35 H new ATOM 0 HG3 GLU A 28 6.186 -7.638 1.465 1.00 54.35 H new ATOM 299 N THR A 29 6.747 -8.335 -2.220 1.00 44.42 N ATOM 300 CA THR A 29 6.499 -9.682 -2.716 1.00 74.22 C ATOM 301 C THR A 29 7.351 -9.982 -3.944 1.00 23.43 C ATOM 302 O THR A 29 7.285 -11.076 -4.506 1.00 43.43 O ATOM 303 CB THR A 29 5.014 -9.884 -3.075 1.00 2.14 C ATOM 304 OG1 THR A 29 4.626 -11.236 -2.810 1.00 34.42 O ATOM 305 CG2 THR A 29 4.761 -9.556 -4.538 1.00 45.34 C ATOM 0 H THR A 29 6.558 -7.595 -2.897 1.00 44.42 H new ATOM 0 HA THR A 29 6.769 -10.368 -1.913 1.00 74.22 H new ATOM 0 HB THR A 29 4.419 -9.208 -2.460 1.00 2.14 H new ATOM 0 HG1 THR A 29 3.681 -11.356 -3.039 1.00 34.42 H new ATOM 0 HG21 THR A 29 3.706 -9.706 -4.767 1.00 45.34 H new ATOM 0 HG22 THR A 29 5.030 -8.517 -4.730 1.00 45.34 H new ATOM 0 HG23 THR A 29 5.366 -10.209 -5.167 1.00 45.34 H new ATOM 313 N LYS A 30 8.153 -9.006 -4.355 1.00 12.33 N ATOM 314 CA LYS A 30 9.021 -9.165 -5.515 1.00 62.21 C ATOM 315 C LYS A 30 8.203 -9.422 -6.776 1.00 75.12 C ATOM 316 O LYS A 30 8.266 -10.505 -7.358 1.00 10.15 O ATOM 317 CB LYS A 30 10.003 -10.317 -5.288 1.00 43.34 C ATOM 318 CG LYS A 30 10.983 -10.066 -4.155 1.00 61.41 C ATOM 319 CD LYS A 30 10.463 -10.615 -2.837 1.00 21.20 C ATOM 320 CE LYS A 30 11.364 -10.223 -1.676 1.00 12.12 C ATOM 321 NZ LYS A 30 12.640 -10.991 -1.679 1.00 54.05 N ATOM 0 H LYS A 30 8.220 -8.095 -3.901 1.00 12.33 H new ATOM 0 HA LYS A 30 9.580 -8.239 -5.649 1.00 62.21 H new ATOM 0 HB2 LYS A 30 9.441 -11.226 -5.076 1.00 43.34 H new ATOM 0 HB3 LYS A 30 10.561 -10.494 -6.207 1.00 43.34 H new ATOM 0 HG2 LYS A 30 11.941 -10.530 -4.391 1.00 61.41 H new ATOM 0 HG3 LYS A 30 11.163 -8.995 -4.059 1.00 61.41 H new ATOM 0 HD2 LYS A 30 9.455 -10.242 -2.659 1.00 21.20 H new ATOM 0 HD3 LYS A 30 10.395 -11.701 -2.896 1.00 21.20 H new ATOM 0 HE2 LYS A 30 11.582 -9.156 -1.730 1.00 12.12 H new ATOM 0 HE3 LYS A 30 10.840 -10.394 -0.736 1.00 12.12 H new ATOM 0 HZ1 LYS A 30 13.226 -10.694 -0.872 1.00 54.05 H new ATOM 0 HZ2 LYS A 30 12.434 -12.007 -1.602 1.00 54.05 H new ATOM 0 HZ3 LYS A 30 13.153 -10.808 -2.565 1.00 54.05 H new ATOM 335 N GLN A 31 7.436 -8.419 -7.193 1.00 64.44 N ATOM 336 CA GLN A 31 6.606 -8.538 -8.386 1.00 64.03 C ATOM 337 C GLN A 31 6.782 -7.326 -9.295 1.00 1.54 C ATOM 338 O GLN A 31 7.611 -6.455 -9.030 1.00 41.34 O ATOM 339 CB GLN A 31 5.135 -8.689 -7.997 1.00 31.24 C ATOM 340 CG GLN A 31 4.527 -10.017 -8.419 1.00 51.22 C ATOM 341 CD GLN A 31 4.223 -10.073 -9.903 1.00 74.32 C ATOM 342 OE1 GLN A 31 4.890 -10.780 -10.659 1.00 44.42 O ATOM 343 NE2 GLN A 31 3.210 -9.328 -10.329 1.00 13.50 N ATOM 0 H GLN A 31 7.372 -7.516 -6.723 1.00 64.44 H new ATOM 0 HA GLN A 31 6.923 -9.427 -8.931 1.00 64.03 H new ATOM 0 HB2 GLN A 31 5.041 -8.583 -6.916 1.00 31.24 H new ATOM 0 HB3 GLN A 31 4.563 -7.878 -8.448 1.00 31.24 H new ATOM 0 HG2 GLN A 31 5.212 -10.824 -8.161 1.00 51.22 H new ATOM 0 HG3 GLN A 31 3.609 -10.187 -7.857 1.00 51.22 H new ATOM 0 HE21 GLN A 31 2.684 -8.757 -9.668 1.00 13.50 H new ATOM 0 HE22 GLN A 31 2.958 -9.327 -11.317 1.00 13.50 H new ATOM 352 N SER A 32 5.997 -7.276 -10.366 1.00 11.01 N ATOM 353 CA SER A 32 6.069 -6.172 -11.316 1.00 33.11 C ATOM 354 C SER A 32 4.792 -6.087 -12.147 1.00 1.40 C ATOM 355 O SER A 32 4.065 -7.070 -12.294 1.00 10.32 O ATOM 356 CB SER A 32 7.279 -6.341 -12.236 1.00 23.11 C ATOM 357 OG SER A 32 8.308 -7.075 -11.595 1.00 44.20 O ATOM 0 H SER A 32 5.304 -7.987 -10.598 1.00 11.01 H new ATOM 0 HA SER A 32 6.177 -5.246 -10.752 1.00 33.11 H new ATOM 0 HB2 SER A 32 6.977 -6.854 -13.149 1.00 23.11 H new ATOM 0 HB3 SER A 32 7.656 -5.361 -12.530 1.00 23.11 H new ATOM 0 HG SER A 32 8.732 -6.515 -10.912 1.00 44.20 H new ATOM 363 N THR A 33 4.525 -4.903 -12.690 1.00 11.32 N ATOM 364 CA THR A 33 3.336 -4.687 -13.505 1.00 45.52 C ATOM 365 C THR A 33 3.457 -3.407 -14.325 1.00 3.12 C ATOM 366 O THR A 33 4.330 -2.577 -14.071 1.00 42.25 O ATOM 367 CB THR A 33 2.066 -4.609 -12.637 1.00 43.33 C ATOM 368 OG1 THR A 33 0.920 -4.387 -13.466 1.00 34.41 O ATOM 369 CG2 THR A 33 2.180 -3.492 -11.611 1.00 12.41 C ATOM 0 H THR A 33 5.116 -4.079 -12.580 1.00 11.32 H new ATOM 0 HA THR A 33 3.255 -5.541 -14.178 1.00 45.52 H new ATOM 0 HB THR A 33 1.954 -5.556 -12.109 1.00 43.33 H new ATOM 0 HG1 THR A 33 0.105 -4.499 -12.934 1.00 34.41 H new ATOM 0 HG21 THR A 33 1.272 -3.456 -11.010 1.00 12.41 H new ATOM 0 HG22 THR A 33 3.037 -3.679 -10.963 1.00 12.41 H new ATOM 0 HG23 THR A 33 2.314 -2.539 -12.124 1.00 12.41 H new ATOM 377 N TRP A 34 2.576 -3.254 -15.307 1.00 4.23 N ATOM 378 CA TRP A 34 2.585 -2.073 -16.163 1.00 73.45 C ATOM 379 C TRP A 34 1.553 -1.053 -15.695 1.00 21.33 C ATOM 380 O TRP A 34 1.473 0.051 -16.231 1.00 14.44 O ATOM 381 CB TRP A 34 2.306 -2.469 -17.614 1.00 61.24 C ATOM 382 CG TRP A 34 3.440 -3.210 -18.256 1.00 40.23 C ATOM 383 CD1 TRP A 34 3.467 -4.532 -18.598 1.00 14.15 C ATOM 384 CD2 TRP A 34 4.712 -2.671 -18.632 1.00 2.22 C ATOM 385 NE1 TRP A 34 4.679 -4.847 -19.163 1.00 32.35 N ATOM 386 CE2 TRP A 34 5.460 -3.723 -19.196 1.00 2.32 C ATOM 387 CE3 TRP A 34 5.291 -1.402 -18.549 1.00 4.25 C ATOM 388 CZ2 TRP A 34 6.756 -3.542 -19.672 1.00 22.44 C ATOM 389 CZ3 TRP A 34 6.578 -1.225 -19.021 1.00 12.51 C ATOM 390 CH2 TRP A 34 7.299 -2.290 -19.577 1.00 54.44 C ATOM 0 H TRP A 34 1.847 -3.932 -15.530 1.00 4.23 H new ATOM 0 HA TRP A 34 3.573 -1.617 -16.101 1.00 73.45 H new ATOM 0 HB2 TRP A 34 1.410 -3.089 -17.648 1.00 61.24 H new ATOM 0 HB3 TRP A 34 2.094 -1.571 -18.194 1.00 61.24 H new ATOM 0 HD1 TRP A 34 2.655 -5.228 -18.447 1.00 14.15 H new ATOM 0 HE1 TRP A 34 4.953 -5.769 -19.503 1.00 32.35 H new ATOM 0 HE3 TRP A 34 4.743 -0.574 -18.124 1.00 4.25 H new ATOM 0 HZ2 TRP A 34 7.313 -4.362 -20.101 1.00 22.44 H new ATOM 0 HZ3 TRP A 34 7.036 -0.249 -18.960 1.00 12.51 H new ATOM 0 HH2 TRP A 34 8.303 -2.119 -19.937 1.00 54.44 H new ATOM 401 N GLU A 35 0.767 -1.431 -14.692 1.00 34.12 N ATOM 402 CA GLU A 35 -0.260 -0.547 -14.153 1.00 33.45 C ATOM 403 C GLU A 35 0.024 -0.211 -12.691 1.00 51.15 C ATOM 404 O GLU A 35 0.787 -0.905 -12.019 1.00 72.23 O ATOM 405 CB GLU A 35 -1.640 -1.196 -14.279 1.00 34.02 C ATOM 406 CG GLU A 35 -1.661 -2.665 -13.889 1.00 44.45 C ATOM 407 CD GLU A 35 -3.051 -3.266 -13.953 1.00 52.12 C ATOM 408 OE1 GLU A 35 -3.639 -3.285 -15.055 1.00 43.01 O ATOM 409 OE2 GLU A 35 -3.552 -3.717 -12.902 1.00 1.10 O ATOM 0 H GLU A 35 0.821 -2.342 -14.237 1.00 34.12 H new ATOM 0 HA GLU A 35 -0.247 0.378 -14.730 1.00 33.45 H new ATOM 0 HB2 GLU A 35 -2.346 -0.652 -13.652 1.00 34.02 H new ATOM 0 HB3 GLU A 35 -1.986 -1.097 -15.308 1.00 34.02 H new ATOM 0 HG2 GLU A 35 -0.998 -3.222 -14.551 1.00 44.45 H new ATOM 0 HG3 GLU A 35 -1.268 -2.774 -12.878 1.00 44.45 H new ATOM 509 N ALA B 4 18.400 -1.550 -12.016 1.00 53.11 N ATOM 510 CA ALA B 4 16.946 -1.515 -11.920 1.00 54.11 C ATOM 511 C ALA B 4 16.359 -2.922 -11.959 1.00 11.14 C ATOM 512 O ALA B 4 16.998 -3.875 -12.405 1.00 54.15 O ATOM 513 CB ALA B 4 16.363 -0.667 -13.041 1.00 70.12 C ATOM 0 HA ALA B 4 16.681 -1.065 -10.963 1.00 54.11 H new ATOM 0 HB1 ALA B 4 15.276 -0.650 -12.957 1.00 70.12 H new ATOM 0 HB2 ALA B 4 16.749 0.350 -12.966 1.00 70.12 H new ATOM 0 HB3 ALA B 4 16.646 -1.093 -14.004 1.00 70.12 H new ATOM 519 N PRO B 5 15.114 -3.058 -11.479 1.00 13.01 N ATOM 520 CA PRO B 5 14.414 -4.346 -11.448 1.00 12.44 C ATOM 521 C PRO B 5 14.035 -4.834 -12.842 1.00 1.42 C ATOM 522 O PRO B 5 14.108 -4.096 -13.825 1.00 13.11 O ATOM 523 CB PRO B 5 13.157 -4.046 -10.626 1.00 62.42 C ATOM 524 CG PRO B 5 12.929 -2.585 -10.802 1.00 10.32 C ATOM 525 CD PRO B 5 14.293 -1.965 -10.931 1.00 21.14 C ATOM 0 HA PRO B 5 15.035 -5.138 -11.030 1.00 12.44 H new ATOM 0 HB2 PRO B 5 12.304 -4.625 -10.981 1.00 62.42 H new ATOM 0 HB3 PRO B 5 13.301 -4.301 -9.576 1.00 62.42 H new ATOM 0 HG2 PRO B 5 12.326 -2.388 -11.688 1.00 10.32 H new ATOM 0 HG3 PRO B 5 12.390 -2.169 -9.951 1.00 10.32 H new ATOM 0 HD2 PRO B 5 14.280 -1.100 -11.595 1.00 21.14 H new ATOM 0 HD3 PRO B 5 14.671 -1.622 -9.968 1.00 21.14 H new ATOM 533 N PRO B 6 13.621 -6.106 -12.932 1.00 15.00 N ATOM 534 CA PRO B 6 13.221 -6.720 -14.202 1.00 21.34 C ATOM 535 C PRO B 6 11.910 -6.152 -14.733 1.00 74.51 C ATOM 536 O PRO B 6 11.284 -5.304 -14.095 1.00 24.41 O ATOM 537 CB PRO B 6 13.057 -8.200 -13.844 1.00 4.42 C ATOM 538 CG PRO B 6 12.755 -8.205 -12.385 1.00 70.31 C ATOM 539 CD PRO B 6 13.509 -7.043 -11.801 1.00 42.23 C ATOM 0 HA PRO B 6 13.950 -6.536 -14.991 1.00 21.34 H new ATOM 0 HB2 PRO B 6 12.251 -8.659 -14.417 1.00 4.42 H new ATOM 0 HB3 PRO B 6 13.964 -8.763 -14.063 1.00 4.42 H new ATOM 0 HG2 PRO B 6 11.684 -8.104 -12.208 1.00 70.31 H new ATOM 0 HG3 PRO B 6 13.067 -9.143 -11.925 1.00 70.31 H new ATOM 0 HD2 PRO B 6 12.974 -6.598 -10.962 1.00 42.23 H new ATOM 0 HD3 PRO B 6 14.489 -7.345 -11.431 1.00 42.23 H new ATOM 547 N LEU B 7 11.497 -6.625 -15.904 1.00 43.12 N ATOM 548 CA LEU B 7 10.259 -6.164 -16.522 1.00 35.32 C ATOM 549 C LEU B 7 9.123 -7.150 -16.266 1.00 21.21 C ATOM 550 O LEU B 7 9.318 -8.365 -16.237 1.00 22.52 O ATOM 551 CB LEU B 7 10.455 -5.975 -18.027 1.00 25.11 C ATOM 552 CG LEU B 7 10.226 -4.561 -18.561 1.00 73.04 C ATOM 553 CD1 LEU B 7 11.020 -3.548 -17.751 1.00 71.41 C ATOM 554 CD2 LEU B 7 10.600 -4.480 -20.034 1.00 63.11 C ATOM 0 H LEU B 7 12.002 -7.328 -16.444 1.00 43.12 H new ATOM 0 HA LEU B 7 9.994 -5.206 -16.074 1.00 35.32 H new ATOM 0 HB2 LEU B 7 11.471 -6.278 -18.282 1.00 25.11 H new ATOM 0 HB3 LEU B 7 9.780 -6.653 -18.549 1.00 25.11 H new ATOM 0 HG LEU B 7 9.167 -4.324 -18.462 1.00 73.04 H new ATOM 0 HD11 LEU B 7 10.844 -2.548 -18.146 1.00 71.41 H new ATOM 0 HD12 LEU B 7 10.704 -3.587 -16.709 1.00 71.41 H new ATOM 0 HD13 LEU B 7 12.083 -3.782 -17.817 1.00 71.41 H new ATOM 0 HD21 LEU B 7 10.431 -3.466 -20.397 1.00 63.11 H new ATOM 0 HD22 LEU B 7 11.652 -4.739 -20.157 1.00 63.11 H new ATOM 0 HD23 LEU B 7 9.986 -5.177 -20.604 1.00 63.11 H new ATOM 566 N PRO B 8 7.907 -6.617 -16.078 1.00 11.31 N ATOM 567 CA PRO B 8 6.715 -7.432 -15.824 1.00 65.11 C ATOM 568 C PRO B 8 6.285 -8.227 -17.052 1.00 54.11 C ATOM 569 O PRO B 8 6.931 -8.170 -18.098 1.00 40.33 O ATOM 570 CB PRO B 8 5.649 -6.397 -15.456 1.00 23.32 C ATOM 571 CG PRO B 8 6.098 -5.140 -16.116 1.00 40.42 C ATOM 572 CD PRO B 8 7.601 -5.176 -16.099 1.00 62.41 C ATOM 0 HA PRO B 8 6.889 -8.178 -15.049 1.00 65.11 H new ATOM 0 HB2 PRO B 8 4.664 -6.700 -15.810 1.00 23.32 H new ATOM 0 HB3 PRO B 8 5.575 -6.272 -14.376 1.00 23.32 H new ATOM 0 HG2 PRO B 8 5.721 -5.079 -17.137 1.00 40.42 H new ATOM 0 HG3 PRO B 8 5.723 -4.265 -15.585 1.00 40.42 H new ATOM 0 HD2 PRO B 8 8.025 -4.688 -16.977 1.00 62.41 H new ATOM 0 HD3 PRO B 8 8.005 -4.666 -15.224 1.00 62.41 H new