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 141:sc= 1.06 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.103 K(o=1.2,f=-3.9) USER MOD Single : A 11 SER OG : rot 37:sc= -0.0677 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 146:sc= -0.883 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.692 USER MOD Single : A 23 TYR OH : rot -118:sc= 0.438 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= -1.02 K(o=-1,f=-11!) USER MOD Single : A 27 THR OG1 : rot -73:sc= 0.263 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= -0.629 X(o=-0.63,f=-0.56) USER MOD Single : A 32 SER OG : rot -170:sc= -0.424 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.0976 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 5.652 -1.842 -1.792 1.00 72.12 N ATOM 9 CA SER A 11 7.053 -2.247 -1.800 1.00 13.21 C ATOM 10 C SER A 11 7.560 -2.422 -3.228 1.00 52.31 C ATOM 11 O SER A 11 8.586 -3.062 -3.460 1.00 55.30 O ATOM 12 CB SER A 11 7.233 -3.550 -1.019 1.00 62.23 C ATOM 13 OG SER A 11 7.920 -3.324 0.199 1.00 3.12 O ATOM 0 HA SER A 11 7.636 -1.461 -1.320 1.00 13.21 H new ATOM 0 HB2 SER A 11 6.258 -3.992 -0.814 1.00 62.23 H new ATOM 0 HB3 SER A 11 7.787 -4.267 -1.625 1.00 62.23 H new ATOM 0 HG SER A 11 7.644 -2.462 0.575 1.00 3.12 H new ATOM 19 N TRP A 12 6.834 -1.849 -4.181 1.00 12.50 N ATOM 20 CA TRP A 12 7.209 -1.941 -5.587 1.00 42.44 C ATOM 21 C TRP A 12 8.219 -0.858 -5.953 1.00 61.51 C ATOM 22 O TRP A 12 8.479 0.054 -5.168 1.00 25.33 O ATOM 23 CB TRP A 12 5.970 -1.821 -6.476 1.00 42.41 C ATOM 24 CG TRP A 12 4.975 -2.920 -6.259 1.00 52.11 C ATOM 25 CD1 TRP A 12 4.233 -3.144 -5.134 1.00 42.33 C ATOM 26 CD2 TRP A 12 4.614 -3.946 -7.190 1.00 42.35 C ATOM 27 NE1 TRP A 12 3.433 -4.247 -5.310 1.00 63.05 N ATOM 28 CE2 TRP A 12 3.648 -4.756 -6.564 1.00 33.52 C ATOM 29 CE3 TRP A 12 5.012 -4.257 -8.493 1.00 60.04 C ATOM 30 CZ2 TRP A 12 3.076 -5.857 -7.197 1.00 24.35 C ATOM 31 CZ3 TRP A 12 4.444 -5.350 -9.120 1.00 23.11 C ATOM 32 CH2 TRP A 12 3.485 -6.139 -8.472 1.00 34.01 C ATOM 0 H TRP A 12 5.982 -1.316 -4.006 1.00 12.50 H new ATOM 0 HA TRP A 12 7.672 -2.914 -5.751 1.00 42.44 H new ATOM 0 HB2 TRP A 12 5.488 -0.862 -6.288 1.00 42.41 H new ATOM 0 HB3 TRP A 12 6.280 -1.822 -7.521 1.00 42.41 H new ATOM 0 HD1 TRP A 12 4.270 -2.542 -4.238 1.00 42.33 H new ATOM 0 HE1 TRP A 12 2.785 -4.625 -4.620 1.00 63.05 H new ATOM 0 HE3 TRP A 12 5.750 -3.654 -9.001 1.00 60.04 H new ATOM 0 HZ2 TRP A 12 2.336 -6.466 -6.699 1.00 24.35 H new ATOM 0 HZ3 TRP A 12 4.745 -5.600 -10.127 1.00 23.11 H new ATOM 0 HH2 TRP A 12 3.060 -6.987 -8.989 1.00 34.01 H new ATOM 43 N THR A 13 8.786 -0.964 -7.151 1.00 22.51 N ATOM 44 CA THR A 13 9.768 0.005 -7.620 1.00 64.30 C ATOM 45 C THR A 13 9.502 0.400 -9.068 1.00 4.20 C ATOM 46 O THR A 13 9.556 -0.436 -9.969 1.00 23.33 O ATOM 47 CB THR A 13 11.202 -0.548 -7.506 1.00 13.33 C ATOM 48 OG1 THR A 13 11.293 -1.815 -8.166 1.00 55.02 O ATOM 49 CG2 THR A 13 11.608 -0.700 -6.048 1.00 3.23 C ATOM 0 H THR A 13 8.582 -1.712 -7.814 1.00 22.51 H new ATOM 0 HA THR A 13 9.674 0.884 -6.983 1.00 64.30 H new ATOM 0 HB THR A 13 11.880 0.159 -7.984 1.00 13.33 H new ATOM 0 HG1 THR A 13 12.153 -1.881 -8.630 1.00 55.02 H new ATOM 0 HG21 THR A 13 12.624 -1.092 -5.992 1.00 3.23 H new ATOM 0 HG22 THR A 13 11.566 0.271 -5.555 1.00 3.23 H new ATOM 0 HG23 THR A 13 10.926 -1.389 -5.550 1.00 3.23 H new ATOM 57 N GLU A 14 9.216 1.680 -9.284 1.00 11.20 N ATOM 58 CA GLU A 14 8.942 2.185 -10.624 1.00 55.31 C ATOM 59 C GLU A 14 10.216 2.223 -11.463 1.00 11.54 C ATOM 60 O GLU A 14 11.121 3.017 -11.202 1.00 15.41 O ATOM 61 CB GLU A 14 8.325 3.584 -10.550 1.00 32.42 C ATOM 62 CG GLU A 14 7.964 4.163 -11.907 1.00 73.55 C ATOM 63 CD GLU A 14 7.224 5.482 -11.801 1.00 73.31 C ATOM 64 OE1 GLU A 14 7.056 5.979 -10.668 1.00 44.11 O ATOM 65 OE2 GLU A 14 6.812 6.017 -12.852 1.00 21.20 O ATOM 0 H GLU A 14 9.168 2.386 -8.549 1.00 11.20 H new ATOM 0 HA GLU A 14 8.234 1.508 -11.101 1.00 55.31 H new ATOM 0 HB2 GLU A 14 7.428 3.544 -9.931 1.00 32.42 H new ATOM 0 HB3 GLU A 14 9.026 4.255 -10.053 1.00 32.42 H new ATOM 0 HG2 GLU A 14 8.874 4.307 -12.490 1.00 73.55 H new ATOM 0 HG3 GLU A 14 7.347 3.447 -12.451 1.00 73.55 H new ATOM 72 N HIS A 15 10.280 1.359 -12.471 1.00 2.33 N ATOM 73 CA HIS A 15 11.443 1.293 -13.348 1.00 43.53 C ATOM 74 C HIS A 15 11.098 1.795 -14.747 1.00 54.21 C ATOM 75 O HIS A 15 9.951 2.146 -15.027 1.00 30.51 O ATOM 76 CB HIS A 15 11.971 -0.139 -13.424 1.00 22.52 C ATOM 77 CG HIS A 15 12.628 -0.603 -12.160 1.00 74.40 C ATOM 78 ND1 HIS A 15 13.942 -0.326 -11.849 1.00 11.11 N ATOM 79 CD2 HIS A 15 12.143 -1.329 -11.125 1.00 54.42 C ATOM 80 CE1 HIS A 15 14.238 -0.862 -10.678 1.00 54.22 C ATOM 81 NE2 HIS A 15 13.163 -1.476 -10.218 1.00 14.34 N ATOM 0 H HIS A 15 9.540 0.695 -12.701 1.00 2.33 H new ATOM 0 HA HIS A 15 12.218 1.936 -12.931 1.00 43.53 H new ATOM 0 HB2 HIS A 15 11.145 -0.810 -13.662 1.00 22.52 H new ATOM 0 HB3 HIS A 15 12.686 -0.211 -14.243 1.00 22.52 H new ATOM 0 HD1 HIS A 15 14.586 0.209 -12.432 1.00 11.11 H new ATOM 0 HD2 HIS A 15 11.141 -1.720 -11.031 1.00 54.42 H new ATOM 0 HE1 HIS A 15 15.196 -0.807 -10.182 1.00 54.22 H new ATOM 89 N LYS A 16 12.097 1.828 -15.622 1.00 52.13 N ATOM 90 CA LYS A 16 11.900 2.286 -16.992 1.00 53.34 C ATOM 91 C LYS A 16 12.328 1.216 -17.991 1.00 61.20 C ATOM 92 O LYS A 16 13.488 0.806 -18.016 1.00 24.51 O ATOM 93 CB LYS A 16 12.688 3.574 -17.240 1.00 3.34 C ATOM 94 CG LYS A 16 12.035 4.503 -18.249 1.00 25.11 C ATOM 95 CD LYS A 16 10.891 5.285 -17.628 1.00 13.54 C ATOM 96 CE LYS A 16 10.213 6.187 -18.648 1.00 61.34 C ATOM 97 NZ LYS A 16 9.694 7.436 -18.027 1.00 13.33 N ATOM 0 H LYS A 16 13.052 1.543 -15.406 1.00 52.13 H new ATOM 0 HA LYS A 16 10.837 2.485 -17.132 1.00 53.34 H new ATOM 0 HB2 LYS A 16 12.808 4.104 -16.295 1.00 3.34 H new ATOM 0 HB3 LYS A 16 13.688 3.317 -17.590 1.00 3.34 H new ATOM 0 HG2 LYS A 16 12.779 5.196 -18.642 1.00 25.11 H new ATOM 0 HG3 LYS A 16 11.664 3.922 -19.093 1.00 25.11 H new ATOM 0 HD2 LYS A 16 10.160 4.592 -17.211 1.00 13.54 H new ATOM 0 HD3 LYS A 16 11.267 5.888 -16.801 1.00 13.54 H new ATOM 0 HE2 LYS A 16 10.922 6.441 -19.436 1.00 61.34 H new ATOM 0 HE3 LYS A 16 9.392 5.648 -19.120 1.00 61.34 H new ATOM 0 HZ1 LYS A 16 9.239 8.023 -18.755 1.00 13.33 H new ATOM 0 HZ2 LYS A 16 8.998 7.195 -17.292 1.00 13.33 H new ATOM 0 HZ3 LYS A 16 10.481 7.964 -17.599 1.00 13.33 H new ATOM 111 N SER A 17 11.385 0.769 -18.814 1.00 35.35 N ATOM 112 CA SER A 17 11.664 -0.256 -19.813 1.00 3.22 C ATOM 113 C SER A 17 12.712 0.230 -20.810 1.00 21.41 C ATOM 114 O SER A 17 12.940 1.428 -20.976 1.00 53.12 O ATOM 115 CB SER A 17 10.381 -0.642 -20.551 1.00 42.33 C ATOM 116 OG SER A 17 9.675 0.509 -20.983 1.00 24.12 O ATOM 0 H SER A 17 10.420 1.101 -18.809 1.00 35.35 H new ATOM 0 HA SER A 17 12.056 -1.134 -19.299 1.00 3.22 H new ATOM 0 HB2 SER A 17 10.626 -1.266 -21.410 1.00 42.33 H new ATOM 0 HB3 SER A 17 9.746 -1.237 -19.895 1.00 42.33 H new ATOM 0 HG SER A 17 9.231 0.320 -21.836 1.00 24.12 H new ATOM 122 N PRO A 18 13.366 -0.723 -21.490 1.00 64.41 N ATOM 123 CA PRO A 18 14.401 -0.418 -22.483 1.00 72.41 C ATOM 124 C PRO A 18 13.825 0.222 -23.742 1.00 4.25 C ATOM 125 O PRO A 18 14.566 0.634 -24.634 1.00 45.13 O ATOM 126 CB PRO A 18 14.998 -1.790 -22.806 1.00 75.55 C ATOM 127 CG PRO A 18 13.909 -2.759 -22.498 1.00 74.33 C ATOM 128 CD PRO A 18 13.146 -2.172 -21.343 1.00 5.12 C ATOM 0 HA PRO A 18 15.129 0.301 -22.106 1.00 72.41 H new ATOM 0 HB2 PRO A 18 15.301 -1.854 -23.851 1.00 75.55 H new ATOM 0 HB3 PRO A 18 15.885 -1.987 -22.204 1.00 75.55 H new ATOM 0 HG2 PRO A 18 13.260 -2.903 -23.361 1.00 74.33 H new ATOM 0 HG3 PRO A 18 14.318 -3.736 -22.239 1.00 74.33 H new ATOM 0 HD2 PRO A 18 12.087 -2.425 -21.391 1.00 5.12 H new ATOM 0 HD3 PRO A 18 13.518 -2.540 -20.387 1.00 5.12 H new ATOM 136 N ASP A 19 12.501 0.303 -23.806 1.00 1.52 N ATOM 137 CA ASP A 19 11.826 0.896 -24.955 1.00 22.21 C ATOM 138 C ASP A 19 11.515 2.368 -24.703 1.00 34.33 C ATOM 139 O ASP A 19 11.489 3.175 -25.631 1.00 3.25 O ATOM 140 CB ASP A 19 10.536 0.134 -25.264 1.00 43.41 C ATOM 141 CG ASP A 19 10.127 0.256 -26.719 1.00 12.03 C ATOM 142 OD1 ASP A 19 10.932 -0.121 -27.595 1.00 23.10 O ATOM 143 OD2 ASP A 19 9.001 0.729 -26.981 1.00 11.21 O ATOM 0 H ASP A 19 11.873 -0.034 -23.076 1.00 1.52 H new ATOM 0 HA ASP A 19 12.494 0.827 -25.814 1.00 22.21 H new ATOM 0 HB2 ASP A 19 10.670 -0.918 -25.014 1.00 43.41 H new ATOM 0 HB3 ASP A 19 9.733 0.512 -24.631 1.00 43.41 H new ATOM 148 N GLY A 20 11.277 2.709 -23.440 1.00 13.41 N ATOM 149 CA GLY A 20 10.969 4.083 -23.089 1.00 15.35 C ATOM 150 C GLY A 20 9.739 4.195 -22.209 1.00 51.02 C ATOM 151 O GLY A 20 9.318 5.297 -21.857 1.00 75.20 O ATOM 0 H GLY A 20 11.292 2.059 -22.654 1.00 13.41 H new ATOM 0 HA2 GLY A 20 11.822 4.523 -22.573 1.00 15.35 H new ATOM 0 HA3 GLY A 20 10.814 4.661 -24.000 1.00 15.35 H new ATOM 155 N ARG A 21 9.161 3.052 -21.855 1.00 32.01 N ATOM 156 CA ARG A 21 7.970 3.026 -21.014 1.00 3.42 C ATOM 157 C ARG A 21 8.349 2.976 -19.537 1.00 2.44 C ATOM 158 O ARG A 21 9.487 3.268 -19.165 1.00 73.04 O ATOM 159 CB ARG A 21 7.095 1.823 -21.368 1.00 64.50 C ATOM 160 CG ARG A 21 7.082 1.495 -22.852 1.00 61.11 C ATOM 161 CD ARG A 21 6.316 0.212 -23.132 1.00 72.45 C ATOM 162 NE ARG A 21 5.441 0.340 -24.295 1.00 34.55 N ATOM 163 CZ ARG A 21 4.617 -0.619 -24.704 1.00 24.43 C ATOM 164 NH1 ARG A 21 4.557 -1.770 -24.048 1.00 62.32 N ATOM 165 NH2 ARG A 21 3.852 -0.428 -25.770 1.00 51.14 N ATOM 0 H ARG A 21 9.498 2.132 -22.137 1.00 32.01 H new ATOM 0 HA ARG A 21 7.407 3.941 -21.197 1.00 3.42 H new ATOM 0 HB2 ARG A 21 7.448 0.952 -20.815 1.00 64.50 H new ATOM 0 HB3 ARG A 21 6.074 2.017 -21.039 1.00 64.50 H new ATOM 0 HG2 ARG A 21 6.629 2.318 -23.404 1.00 61.11 H new ATOM 0 HG3 ARG A 21 8.106 1.395 -23.213 1.00 61.11 H new ATOM 0 HD2 ARG A 21 7.021 -0.603 -23.297 1.00 72.45 H new ATOM 0 HD3 ARG A 21 5.721 -0.053 -22.258 1.00 72.45 H new ATOM 0 HE ARG A 21 5.464 1.213 -24.822 1.00 34.55 H new ATOM 0 HH11 ARG A 21 5.144 -1.921 -23.228 1.00 62.32 H new ATOM 0 HH12 ARG A 21 3.924 -2.505 -24.364 1.00 62.32 H new ATOM 0 HH21 ARG A 21 3.896 0.456 -26.277 1.00 51.14 H new ATOM 0 HH22 ARG A 21 3.220 -1.165 -26.083 1.00 51.14 H new ATOM 179 N THR A 22 7.388 2.605 -18.696 1.00 50.15 N ATOM 180 CA THR A 22 7.620 2.518 -17.260 1.00 54.52 C ATOM 181 C THR A 22 6.914 1.307 -16.662 1.00 13.34 C ATOM 182 O THR A 22 5.717 1.108 -16.870 1.00 54.42 O ATOM 183 CB THR A 22 7.138 3.789 -16.536 1.00 15.43 C ATOM 184 OG1 THR A 22 7.907 4.919 -16.964 1.00 35.11 O ATOM 185 CG2 THR A 22 7.257 3.631 -15.028 1.00 33.35 C ATOM 0 H THR A 22 6.441 2.360 -18.986 1.00 50.15 H new ATOM 0 HA THR A 22 8.696 2.414 -17.119 1.00 54.52 H new ATOM 0 HB THR A 22 6.089 3.947 -16.788 1.00 15.43 H new ATOM 0 HG1 THR A 22 7.593 5.723 -16.500 1.00 35.11 H new ATOM 0 HG21 THR A 22 6.911 4.541 -14.538 1.00 33.35 H new ATOM 0 HG22 THR A 22 6.647 2.789 -14.701 1.00 33.35 H new ATOM 0 HG23 THR A 22 8.298 3.450 -14.762 1.00 33.35 H new ATOM 193 N TYR A 23 7.662 0.501 -15.917 1.00 14.14 N ATOM 194 CA TYR A 23 7.107 -0.692 -15.289 1.00 21.34 C ATOM 195 C TYR A 23 7.576 -0.815 -13.842 1.00 42.21 C ATOM 196 O TYR A 23 8.746 -0.583 -13.535 1.00 13.11 O ATOM 197 CB TYR A 23 7.510 -1.941 -16.074 1.00 74.45 C ATOM 198 CG TYR A 23 8.945 -2.362 -15.850 1.00 55.31 C ATOM 199 CD1 TYR A 23 9.974 -1.823 -16.612 1.00 51.12 C ATOM 200 CD2 TYR A 23 9.271 -3.298 -14.877 1.00 60.11 C ATOM 201 CE1 TYR A 23 11.286 -2.204 -16.411 1.00 65.34 C ATOM 202 CE2 TYR A 23 10.581 -3.684 -14.668 1.00 72.33 C ATOM 203 CZ TYR A 23 11.585 -3.135 -15.438 1.00 12.20 C ATOM 204 OH TYR A 23 12.891 -3.518 -15.234 1.00 53.00 O ATOM 0 H TYR A 23 8.654 0.652 -15.733 1.00 14.14 H new ATOM 0 HA TYR A 23 6.021 -0.602 -15.294 1.00 21.34 H new ATOM 0 HB2 TYR A 23 6.851 -2.763 -15.795 1.00 74.45 H new ATOM 0 HB3 TYR A 23 7.356 -1.757 -17.137 1.00 74.45 H new ATOM 0 HD1 TYR A 23 9.744 -1.094 -17.375 1.00 51.12 H new ATOM 0 HD2 TYR A 23 8.487 -3.731 -14.274 1.00 60.11 H new ATOM 0 HE1 TYR A 23 12.074 -1.775 -17.012 1.00 65.34 H new ATOM 0 HE2 TYR A 23 10.818 -4.412 -13.906 1.00 72.33 H new ATOM 0 HH TYR A 23 12.984 -4.476 -15.418 1.00 53.00 H new ATOM 214 N TYR A 24 6.655 -1.181 -12.958 1.00 23.43 N ATOM 215 CA TYR A 24 6.972 -1.334 -11.543 1.00 4.53 C ATOM 216 C TYR A 24 7.430 -2.756 -11.237 1.00 21.41 C ATOM 217 O TYR A 24 7.167 -3.684 -12.003 1.00 44.54 O ATOM 218 CB TYR A 24 5.755 -0.982 -10.685 1.00 45.12 C ATOM 219 CG TYR A 24 5.239 0.421 -10.913 1.00 22.20 C ATOM 220 CD1 TYR A 24 4.546 0.748 -12.072 1.00 22.31 C ATOM 221 CD2 TYR A 24 5.444 1.419 -9.968 1.00 54.13 C ATOM 222 CE1 TYR A 24 4.073 2.028 -12.284 1.00 45.23 C ATOM 223 CE2 TYR A 24 4.973 2.702 -10.172 1.00 1.14 C ATOM 224 CZ TYR A 24 4.289 3.002 -11.331 1.00 62.33 C ATOM 225 OH TYR A 24 3.819 4.278 -11.538 1.00 54.15 O ATOM 0 H TYR A 24 5.683 -1.377 -13.196 1.00 23.43 H new ATOM 0 HA TYR A 24 7.787 -0.651 -11.304 1.00 4.53 H new ATOM 0 HB2 TYR A 24 4.956 -1.693 -10.894 1.00 45.12 H new ATOM 0 HB3 TYR A 24 6.017 -1.097 -9.633 1.00 45.12 H new ATOM 0 HD1 TYR A 24 4.374 -0.012 -12.820 1.00 22.31 H new ATOM 0 HD2 TYR A 24 5.980 1.188 -9.059 1.00 54.13 H new ATOM 0 HE1 TYR A 24 3.537 2.265 -13.191 1.00 45.23 H new ATOM 0 HE2 TYR A 24 5.140 3.466 -9.427 1.00 1.14 H new ATOM 0 HH TYR A 24 4.054 4.842 -10.771 1.00 54.15 H new ATOM 235 N TYR A 25 8.116 -2.921 -10.111 1.00 74.01 N ATOM 236 CA TYR A 25 8.612 -4.230 -9.703 1.00 42.21 C ATOM 237 C TYR A 25 8.483 -4.415 -8.194 1.00 64.22 C ATOM 238 O TYR A 25 9.029 -3.637 -7.413 1.00 54.53 O ATOM 239 CB TYR A 25 10.072 -4.399 -10.126 1.00 63.11 C ATOM 240 CG TYR A 25 10.619 -5.786 -9.872 1.00 44.43 C ATOM 241 CD1 TYR A 25 10.949 -6.200 -8.588 1.00 11.43 C ATOM 242 CD2 TYR A 25 10.806 -6.682 -10.918 1.00 32.15 C ATOM 243 CE1 TYR A 25 11.450 -7.465 -8.352 1.00 32.24 C ATOM 244 CE2 TYR A 25 11.305 -7.950 -10.691 1.00 33.25 C ATOM 245 CZ TYR A 25 11.626 -8.337 -9.406 1.00 13.20 C ATOM 246 OH TYR A 25 12.123 -9.599 -9.175 1.00 10.13 O ATOM 0 H TYR A 25 8.341 -2.165 -9.465 1.00 74.01 H new ATOM 0 HA TYR A 25 8.007 -4.990 -10.197 1.00 42.21 H new ATOM 0 HB2 TYR A 25 10.163 -4.171 -11.188 1.00 63.11 H new ATOM 0 HB3 TYR A 25 10.683 -3.673 -9.590 1.00 63.11 H new ATOM 0 HD1 TYR A 25 10.811 -5.521 -7.760 1.00 11.43 H new ATOM 0 HD2 TYR A 25 10.557 -6.382 -11.925 1.00 32.15 H new ATOM 0 HE1 TYR A 25 11.703 -7.770 -7.347 1.00 32.24 H new ATOM 0 HE2 TYR A 25 11.443 -8.635 -11.515 1.00 33.25 H new ATOM 0 HH TYR A 25 12.184 -10.087 -10.023 1.00 10.13 H new ATOM 256 N ASN A 26 7.758 -5.454 -7.792 1.00 52.41 N ATOM 257 CA ASN A 26 7.556 -5.743 -6.377 1.00 24.01 C ATOM 258 C ASN A 26 8.821 -6.328 -5.756 1.00 22.10 C ATOM 259 O ASN A 26 9.221 -7.449 -6.072 1.00 72.32 O ATOM 260 CB ASN A 26 6.389 -6.715 -6.195 1.00 12.00 C ATOM 261 CG ASN A 26 5.857 -6.721 -4.775 1.00 2.43 C ATOM 262 OD1 ASN A 26 6.575 -6.393 -3.830 1.00 42.40 O ATOM 263 ND2 ASN A 26 4.593 -7.095 -4.618 1.00 13.30 N ATOM 0 H ASN A 26 7.301 -6.109 -8.426 1.00 52.41 H new ATOM 0 HA ASN A 26 7.323 -4.807 -5.870 1.00 24.01 H new ATOM 0 HB2 ASN A 26 5.585 -6.445 -6.880 1.00 12.00 H new ATOM 0 HB3 ASN A 26 6.712 -7.721 -6.463 1.00 12.00 H new ATOM 0 HD21 ASN A 26 4.180 -7.119 -3.686 1.00 13.30 H new ATOM 0 HD22 ASN A 26 4.035 -7.359 -5.430 1.00 13.30 H new ATOM 270 N THR A 27 9.448 -5.561 -4.869 1.00 70.21 N ATOM 271 CA THR A 27 10.667 -6.002 -4.204 1.00 23.23 C ATOM 272 C THR A 27 10.349 -6.829 -2.964 1.00 34.44 C ATOM 273 O THR A 27 11.244 -7.191 -2.201 1.00 62.34 O ATOM 274 CB THR A 27 11.549 -4.807 -3.797 1.00 1.43 C ATOM 275 OG1 THR A 27 11.176 -4.344 -2.494 1.00 51.41 O ATOM 276 CG2 THR A 27 11.418 -3.671 -4.801 1.00 23.23 C ATOM 0 H THR A 27 9.131 -4.631 -4.595 1.00 70.21 H new ATOM 0 HA THR A 27 11.211 -6.619 -4.919 1.00 23.23 H new ATOM 0 HB THR A 27 12.587 -5.139 -3.781 1.00 1.43 H new ATOM 0 HG1 THR A 27 10.321 -3.868 -2.548 1.00 51.41 H new ATOM 0 HG21 THR A 27 12.050 -2.838 -4.493 1.00 23.23 H new ATOM 0 HG22 THR A 27 11.730 -4.018 -5.786 1.00 23.23 H new ATOM 0 HG23 THR A 27 10.380 -3.342 -4.845 1.00 23.23 H new ATOM 284 N GLU A 28 9.067 -7.126 -2.769 1.00 4.45 N ATOM 285 CA GLU A 28 8.632 -7.911 -1.620 1.00 11.24 C ATOM 286 C GLU A 28 8.148 -9.291 -2.056 1.00 15.44 C ATOM 287 O GLU A 28 8.309 -10.275 -1.334 1.00 65.41 O ATOM 288 CB GLU A 28 7.517 -7.181 -0.868 1.00 12.30 C ATOM 289 CG GLU A 28 7.975 -6.545 0.434 1.00 61.40 C ATOM 290 CD GLU A 28 6.829 -5.949 1.227 1.00 12.51 C ATOM 291 OE1 GLU A 28 5.742 -5.755 0.643 1.00 12.31 O ATOM 292 OE2 GLU A 28 7.018 -5.675 2.431 1.00 62.14 O ATOM 0 H GLU A 28 8.313 -6.835 -3.391 1.00 4.45 H new ATOM 0 HA GLU A 28 9.486 -8.038 -0.955 1.00 11.24 H new ATOM 0 HB2 GLU A 28 7.101 -6.408 -1.514 1.00 12.30 H new ATOM 0 HB3 GLU A 28 6.713 -7.885 -0.655 1.00 12.30 H new ATOM 0 HG2 GLU A 28 8.481 -7.295 1.042 1.00 61.40 H new ATOM 0 HG3 GLU A 28 8.705 -5.766 0.216 1.00 61.40 H new ATOM 299 N THR A 29 7.551 -9.354 -3.242 1.00 61.41 N ATOM 300 CA THR A 29 7.041 -10.612 -3.775 1.00 2.54 C ATOM 301 C THR A 29 7.712 -10.961 -5.098 1.00 4.30 C ATOM 302 O THR A 29 7.423 -11.996 -5.699 1.00 4.31 O ATOM 303 CB THR A 29 5.516 -10.555 -3.985 1.00 23.34 C ATOM 304 OG1 THR A 29 4.941 -11.844 -3.743 1.00 74.13 O ATOM 305 CG2 THR A 29 5.181 -10.101 -5.397 1.00 51.12 C ATOM 0 H THR A 29 7.409 -8.549 -3.852 1.00 61.41 H new ATOM 0 HA THR A 29 7.271 -11.383 -3.040 1.00 2.54 H new ATOM 0 HB THR A 29 5.100 -9.834 -3.281 1.00 23.34 H new ATOM 0 HG1 THR A 29 3.971 -11.800 -3.877 1.00 74.13 H new ATOM 0 HG21 THR A 29 4.099 -10.068 -5.522 1.00 51.12 H new ATOM 0 HG22 THR A 29 5.596 -9.108 -5.568 1.00 51.12 H new ATOM 0 HG23 THR A 29 5.608 -10.801 -6.115 1.00 51.12 H new ATOM 313 N LYS A 30 8.611 -10.091 -5.548 1.00 30.33 N ATOM 314 CA LYS A 30 9.326 -10.308 -6.800 1.00 0.12 C ATOM 315 C LYS A 30 8.357 -10.372 -7.976 1.00 12.02 C ATOM 316 O LYS A 30 8.193 -11.420 -8.599 1.00 71.24 O ATOM 317 CB LYS A 30 10.143 -11.600 -6.727 1.00 71.04 C ATOM 318 CG LYS A 30 11.239 -11.569 -5.676 1.00 53.21 C ATOM 319 CD LYS A 30 10.755 -12.131 -4.350 1.00 1.12 C ATOM 320 CE LYS A 30 11.824 -12.018 -3.274 1.00 22.52 C ATOM 321 NZ LYS A 30 12.694 -13.226 -3.228 1.00 31.43 N ATOM 0 H LYS A 30 8.861 -9.229 -5.064 1.00 30.33 H new ATOM 0 HA LYS A 30 10.001 -9.467 -6.954 1.00 0.12 H new ATOM 0 HB2 LYS A 30 9.472 -12.433 -6.515 1.00 71.04 H new ATOM 0 HB3 LYS A 30 10.591 -11.792 -7.702 1.00 71.04 H new ATOM 0 HG2 LYS A 30 12.096 -12.145 -6.025 1.00 53.21 H new ATOM 0 HG3 LYS A 30 11.580 -10.543 -5.535 1.00 53.21 H new ATOM 0 HD2 LYS A 30 9.859 -11.597 -4.032 1.00 1.12 H new ATOM 0 HD3 LYS A 30 10.474 -13.177 -4.477 1.00 1.12 H new ATOM 0 HE2 LYS A 30 12.437 -11.136 -3.462 1.00 22.52 H new ATOM 0 HE3 LYS A 30 11.349 -11.875 -2.303 1.00 22.52 H new ATOM 0 HZ1 LYS A 30 13.410 -13.110 -2.482 1.00 31.43 H new ATOM 0 HZ2 LYS A 30 12.113 -14.064 -3.024 1.00 31.43 H new ATOM 0 HZ3 LYS A 30 13.167 -13.348 -4.146 1.00 31.43 H new ATOM 335 N GLN A 31 7.719 -9.244 -8.273 1.00 60.53 N ATOM 336 CA GLN A 31 6.767 -9.174 -9.375 1.00 50.14 C ATOM 337 C GLN A 31 7.053 -7.969 -10.265 1.00 50.15 C ATOM 338 O GLN A 31 8.057 -7.279 -10.089 1.00 61.13 O ATOM 339 CB GLN A 31 5.337 -9.098 -8.838 1.00 11.12 C ATOM 340 CG GLN A 31 4.474 -10.285 -9.234 1.00 50.13 C ATOM 341 CD GLN A 31 3.985 -10.198 -10.667 1.00 22.42 C ATOM 342 OE1 GLN A 31 4.380 -10.995 -11.519 1.00 33.23 O ATOM 343 NE2 GLN A 31 3.121 -9.228 -10.940 1.00 41.11 N ATOM 0 H GLN A 31 7.844 -8.368 -7.767 1.00 60.53 H new ATOM 0 HA GLN A 31 6.875 -10.079 -9.973 1.00 50.14 H new ATOM 0 HB2 GLN A 31 5.369 -9.030 -7.751 1.00 11.12 H new ATOM 0 HB3 GLN A 31 4.870 -8.183 -9.201 1.00 11.12 H new ATOM 0 HG2 GLN A 31 5.045 -11.204 -9.104 1.00 50.13 H new ATOM 0 HG3 GLN A 31 3.616 -10.345 -8.564 1.00 50.13 H new ATOM 0 HE21 GLN A 31 2.821 -8.590 -10.203 1.00 41.11 H new ATOM 0 HE22 GLN A 31 2.757 -9.121 -11.887 1.00 41.11 H new ATOM 352 N SER A 32 6.164 -7.722 -11.222 1.00 52.40 N ATOM 353 CA SER A 32 6.323 -6.602 -12.143 1.00 31.13 C ATOM 354 C SER A 32 4.992 -6.242 -12.795 1.00 53.03 C ATOM 355 O SER A 32 4.076 -7.063 -12.860 1.00 53.41 O ATOM 356 CB SER A 32 7.356 -6.942 -13.219 1.00 31.12 C ATOM 357 OG SER A 32 7.200 -8.276 -13.672 1.00 1.30 O ATOM 0 H SER A 32 5.326 -8.282 -11.380 1.00 52.40 H new ATOM 0 HA SER A 32 6.673 -5.741 -11.573 1.00 31.13 H new ATOM 0 HB2 SER A 32 7.251 -6.255 -14.059 1.00 31.12 H new ATOM 0 HB3 SER A 32 8.361 -6.805 -12.819 1.00 31.12 H new ATOM 0 HG SER A 32 7.962 -8.520 -14.238 1.00 1.30 H new ATOM 363 N THR A 33 4.891 -5.007 -13.279 1.00 24.54 N ATOM 364 CA THR A 33 3.673 -4.536 -13.925 1.00 62.53 C ATOM 365 C THR A 33 3.920 -3.238 -14.684 1.00 45.22 C ATOM 366 O THR A 33 4.916 -2.552 -14.452 1.00 21.22 O ATOM 367 CB THR A 33 2.544 -4.313 -12.902 1.00 3.45 C ATOM 368 OG1 THR A 33 1.363 -3.852 -13.567 1.00 43.15 O ATOM 369 CG2 THR A 33 2.964 -3.302 -11.845 1.00 42.54 C ATOM 0 H THR A 33 5.639 -4.315 -13.235 1.00 24.54 H new ATOM 0 HA THR A 33 3.368 -5.312 -14.627 1.00 62.53 H new ATOM 0 HB THR A 33 2.336 -5.264 -12.411 1.00 3.45 H new ATOM 0 HG1 THR A 33 0.582 -4.015 -12.998 1.00 43.15 H new ATOM 0 HG21 THR A 33 2.151 -3.161 -11.133 1.00 42.54 H new ATOM 0 HG22 THR A 33 3.846 -3.669 -11.320 1.00 42.54 H new ATOM 0 HG23 THR A 33 3.197 -2.351 -12.324 1.00 42.54 H new ATOM 377 N TRP A 34 3.009 -2.905 -15.591 1.00 33.33 N ATOM 378 CA TRP A 34 3.128 -1.687 -16.384 1.00 23.04 C ATOM 379 C TRP A 34 2.315 -0.554 -15.767 1.00 71.33 C ATOM 380 O TRP A 34 2.339 0.575 -16.255 1.00 70.03 O ATOM 381 CB TRP A 34 2.666 -1.941 -17.819 1.00 50.03 C ATOM 382 CG TRP A 34 3.596 -2.823 -18.596 1.00 21.34 C ATOM 383 CD1 TRP A 34 3.368 -4.112 -18.987 1.00 53.54 C ATOM 384 CD2 TRP A 34 4.902 -2.483 -19.072 1.00 45.42 C ATOM 385 NE1 TRP A 34 4.454 -4.592 -19.679 1.00 34.22 N ATOM 386 CE2 TRP A 34 5.408 -3.612 -19.745 1.00 41.03 C ATOM 387 CE3 TRP A 34 5.693 -1.333 -18.998 1.00 5.03 C ATOM 388 CZ2 TRP A 34 6.668 -3.623 -20.337 1.00 62.04 C ATOM 389 CZ3 TRP A 34 6.944 -1.346 -19.586 1.00 10.44 C ATOM 390 CH2 TRP A 34 7.421 -2.484 -20.249 1.00 42.21 C ATOM 0 H TRP A 34 2.179 -3.462 -15.796 1.00 33.33 H new ATOM 0 HA TRP A 34 4.177 -1.391 -16.395 1.00 23.04 H new ATOM 0 HB2 TRP A 34 1.676 -2.397 -17.799 1.00 50.03 H new ATOM 0 HB3 TRP A 34 2.566 -0.986 -18.335 1.00 50.03 H new ATOM 0 HD1 TRP A 34 2.467 -4.671 -18.782 1.00 53.54 H new ATOM 0 HE1 TRP A 34 4.536 -5.527 -20.079 1.00 34.22 H new ATOM 0 HE3 TRP A 34 5.333 -0.450 -18.491 1.00 5.03 H new ATOM 0 HZ2 TRP A 34 7.038 -4.500 -20.848 1.00 62.04 H new ATOM 0 HZ3 TRP A 34 7.564 -0.463 -19.533 1.00 10.44 H new ATOM 0 HH2 TRP A 34 8.402 -2.462 -20.700 1.00 42.21 H new ATOM 401 N GLU A 35 1.596 -0.864 -14.693 1.00 20.22 N ATOM 402 CA GLU A 35 0.775 0.130 -14.011 1.00 71.43 C ATOM 403 C GLU A 35 1.247 0.333 -12.574 1.00 62.25 C ATOM 404 O GLU A 35 1.948 -0.510 -12.014 1.00 3.11 O ATOM 405 CB GLU A 35 -0.695 -0.297 -14.021 1.00 45.12 C ATOM 406 CG GLU A 35 -0.903 -1.769 -13.707 1.00 52.21 C ATOM 407 CD GLU A 35 -2.370 -2.143 -13.612 1.00 3.23 C ATOM 408 OE1 GLU A 35 -3.222 -1.271 -13.881 1.00 13.32 O ATOM 409 OE2 GLU A 35 -2.665 -3.306 -13.268 1.00 63.30 O ATOM 0 H GLU A 35 1.565 -1.795 -14.277 1.00 20.22 H new ATOM 0 HA GLU A 35 0.876 1.075 -14.545 1.00 71.43 H new ATOM 0 HB2 GLU A 35 -1.244 0.302 -13.294 1.00 45.12 H new ATOM 0 HB3 GLU A 35 -1.121 -0.079 -15.000 1.00 45.12 H new ATOM 0 HG2 GLU A 35 -0.427 -2.372 -14.480 1.00 52.21 H new ATOM 0 HG3 GLU A 35 -0.409 -2.009 -12.766 1.00 52.21 H new ATOM 509 N ALA B 4 19.139 -3.860 -14.097 1.00 44.31 N ATOM 510 CA ALA B 4 17.732 -3.623 -13.803 1.00 13.43 C ATOM 511 C ALA B 4 16.944 -4.928 -13.801 1.00 74.11 C ATOM 512 O ALA B 4 17.372 -5.941 -14.355 1.00 41.53 O ATOM 513 CB ALA B 4 17.139 -2.647 -14.809 1.00 20.31 C ATOM 0 HA ALA B 4 17.663 -3.186 -12.807 1.00 13.43 H new ATOM 0 HB1 ALA B 4 16.087 -2.479 -14.577 1.00 20.31 H new ATOM 0 HB2 ALA B 4 17.677 -1.700 -14.758 1.00 20.31 H new ATOM 0 HB3 ALA B 4 17.227 -3.061 -15.813 1.00 20.31 H new ATOM 519 N PRO B 5 15.764 -4.907 -13.163 1.00 71.33 N ATOM 520 CA PRO B 5 14.891 -6.082 -13.074 1.00 44.12 C ATOM 521 C PRO B 5 14.269 -6.445 -14.418 1.00 63.32 C ATOM 522 O PRO B 5 14.328 -5.683 -15.383 1.00 11.30 O ATOM 523 CB PRO B 5 13.809 -5.645 -12.084 1.00 75.24 C ATOM 524 CG PRO B 5 13.778 -4.159 -12.188 1.00 31.33 C ATOM 525 CD PRO B 5 15.191 -3.735 -12.480 1.00 74.44 C ATOM 0 HA PRO B 5 15.437 -6.973 -12.764 1.00 44.12 H new ATOM 0 HB2 PRO B 5 12.842 -6.080 -12.337 1.00 75.24 H new ATOM 0 HB3 PRO B 5 14.047 -5.966 -11.070 1.00 75.24 H new ATOM 0 HG2 PRO B 5 13.102 -3.837 -12.980 1.00 31.33 H new ATOM 0 HG3 PRO B 5 13.419 -3.710 -11.262 1.00 31.33 H new ATOM 0 HD2 PRO B 5 15.222 -2.847 -13.111 1.00 74.44 H new ATOM 0 HD3 PRO B 5 15.736 -3.496 -11.567 1.00 74.44 H new ATOM 533 N PRO B 6 13.658 -7.637 -14.485 1.00 63.44 N ATOM 534 CA PRO B 6 13.012 -8.128 -15.706 1.00 65.25 C ATOM 535 C PRO B 6 11.746 -7.350 -16.045 1.00 53.13 C ATOM 536 O PRO B 6 11.268 -6.543 -15.247 1.00 2.15 O ATOM 537 CB PRO B 6 12.673 -9.582 -15.368 1.00 54.13 C ATOM 538 CG PRO B 6 12.560 -9.609 -13.883 1.00 43.10 C ATOM 539 CD PRO B 6 13.550 -8.598 -13.374 1.00 42.34 C ATOM 0 HA PRO B 6 13.655 -8.018 -16.580 1.00 65.25 H new ATOM 0 HB2 PRO B 6 11.741 -9.892 -15.842 1.00 54.13 H new ATOM 0 HB3 PRO B 6 13.450 -10.261 -15.718 1.00 54.13 H new ATOM 0 HG2 PRO B 6 11.548 -9.359 -13.564 1.00 43.10 H new ATOM 0 HG3 PRO B 6 12.781 -10.602 -13.493 1.00 43.10 H new ATOM 0 HD2 PRO B 6 13.200 -8.118 -12.460 1.00 42.34 H new ATOM 0 HD3 PRO B 6 14.512 -9.057 -13.145 1.00 42.34 H new ATOM 547 N LEU B 7 11.205 -7.597 -17.233 1.00 42.03 N ATOM 548 CA LEU B 7 9.992 -6.919 -17.678 1.00 22.31 C ATOM 549 C LEU B 7 8.753 -7.737 -17.328 1.00 53.44 C ATOM 550 O LEU B 7 8.767 -8.968 -17.341 1.00 53.41 O ATOM 551 CB LEU B 7 10.046 -6.673 -19.187 1.00 11.03 C ATOM 552 CG LEU B 7 10.024 -5.209 -19.629 1.00 34.40 C ATOM 553 CD1 LEU B 7 11.061 -4.404 -18.862 1.00 64.35 C ATOM 554 CD2 LEU B 7 10.263 -5.102 -21.128 1.00 12.41 C ATOM 0 H LEU B 7 11.587 -8.262 -17.906 1.00 42.03 H new ATOM 0 HA LEU B 7 9.930 -5.961 -17.162 1.00 22.31 H new ATOM 0 HB2 LEU B 7 10.952 -7.136 -19.578 1.00 11.03 H new ATOM 0 HB3 LEU B 7 9.201 -7.184 -19.649 1.00 11.03 H new ATOM 0 HG LEU B 7 9.039 -4.797 -19.408 1.00 34.40 H new ATOM 0 HD11 LEU B 7 11.031 -3.365 -19.190 1.00 64.35 H new ATOM 0 HD12 LEU B 7 10.844 -4.454 -17.795 1.00 64.35 H new ATOM 0 HD13 LEU B 7 12.053 -4.815 -19.050 1.00 64.35 H new ATOM 0 HD21 LEU B 7 10.244 -4.054 -21.426 1.00 12.41 H new ATOM 0 HD22 LEU B 7 11.234 -5.531 -21.373 1.00 12.41 H new ATOM 0 HD23 LEU B 7 9.482 -5.644 -21.661 1.00 12.41 H new ATOM 566 N PRO B 8 7.653 -7.037 -17.010 1.00 70.54 N ATOM 567 CA PRO B 8 6.383 -7.678 -16.654 1.00 44.12 C ATOM 568 C PRO B 8 5.724 -8.360 -17.847 1.00 75.45 C ATOM 569 O PRO B 8 6.187 -8.234 -18.981 1.00 72.11 O ATOM 570 CB PRO B 8 5.523 -6.511 -16.163 1.00 22.04 C ATOM 571 CG PRO B 8 6.089 -5.311 -16.841 1.00 74.43 C ATOM 572 CD PRO B 8 7.564 -5.568 -16.975 1.00 22.13 C ATOM 0 HA PRO B 8 6.518 -8.467 -15.914 1.00 44.12 H new ATOM 0 HB2 PRO B 8 4.474 -6.655 -16.424 1.00 22.04 H new ATOM 0 HB3 PRO B 8 5.571 -6.413 -15.079 1.00 22.04 H new ATOM 0 HG2 PRO B 8 5.629 -5.161 -17.818 1.00 74.43 H new ATOM 0 HG3 PRO B 8 5.901 -4.409 -16.259 1.00 74.43 H new ATOM 0 HD2 PRO B 8 7.969 -5.119 -17.882 1.00 22.13 H new ATOM 0 HD3 PRO B 8 8.122 -5.152 -16.136 1.00 22.13 H new