USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 209 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 26 ASN : amide:sc= -1.62 K(o=-1.4,f=-7.8!) USER MOD Set 1.2: A 29 THR OG1 : rot -83:sc= 0.201 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.818 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.29 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.633 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.141 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 2.005 -2.741 -1.755 1.00 32.12 N ATOM 9 CA SER A 11 2.550 -4.051 -2.091 1.00 24.05 C ATOM 10 C SER A 11 1.828 -4.648 -3.295 1.00 1.14 C ATOM 11 O SER A 11 1.807 -5.865 -3.479 1.00 4.11 O ATOM 12 CB SER A 11 2.437 -4.996 -0.893 1.00 73.41 C ATOM 13 OG SER A 11 3.569 -4.887 -0.048 1.00 31.22 O ATOM 0 HA SER A 11 3.602 -3.925 -2.347 1.00 24.05 H new ATOM 0 HB2 SER A 11 1.534 -4.765 -0.328 1.00 73.41 H new ATOM 0 HB3 SER A 11 2.339 -6.023 -1.244 1.00 73.41 H new ATOM 0 HG SER A 11 3.471 -5.500 0.711 1.00 31.22 H new ATOM 19 N TRP A 12 1.237 -3.783 -4.110 1.00 42.53 N ATOM 20 CA TRP A 12 0.513 -4.223 -5.297 1.00 62.33 C ATOM 21 C TRP A 12 1.391 -4.120 -6.540 1.00 13.41 C ATOM 22 O TRP A 12 1.806 -3.028 -6.931 1.00 14.24 O ATOM 23 CB TRP A 12 -0.757 -3.391 -5.484 1.00 24.14 C ATOM 24 CG TRP A 12 -1.720 -3.513 -4.342 1.00 23.42 C ATOM 25 CD1 TRP A 12 -1.562 -3.015 -3.080 1.00 74.00 C ATOM 26 CD2 TRP A 12 -2.988 -4.178 -4.358 1.00 25.34 C ATOM 27 NE1 TRP A 12 -2.656 -3.330 -2.310 1.00 72.24 N ATOM 28 CE2 TRP A 12 -3.545 -4.043 -3.071 1.00 51.30 C ATOM 29 CE3 TRP A 12 -3.707 -4.873 -5.333 1.00 70.15 C ATOM 30 CZ2 TRP A 12 -4.787 -4.578 -2.738 1.00 44.30 C ATOM 31 CZ3 TRP A 12 -4.939 -5.404 -5.001 1.00 41.33 C ATOM 32 CH2 TRP A 12 -5.469 -5.253 -3.713 1.00 31.20 C ATOM 0 H TRP A 12 1.245 -2.773 -3.971 1.00 42.53 H new ATOM 0 HA TRP A 12 0.236 -5.268 -5.156 1.00 62.33 H new ATOM 0 HB2 TRP A 12 -0.482 -2.344 -5.608 1.00 24.14 H new ATOM 0 HB3 TRP A 12 -1.254 -3.701 -6.404 1.00 24.14 H new ATOM 0 HD1 TRP A 12 -0.704 -2.456 -2.738 1.00 74.00 H new ATOM 0 HE1 TRP A 12 -2.785 -3.075 -1.331 1.00 72.24 H new ATOM 0 HE3 TRP A 12 -3.307 -4.993 -6.329 1.00 70.15 H new ATOM 0 HZ2 TRP A 12 -5.197 -4.464 -1.745 1.00 44.30 H new ATOM 0 HZ3 TRP A 12 -5.503 -5.944 -5.747 1.00 41.33 H new ATOM 0 HH2 TRP A 12 -6.435 -5.678 -3.485 1.00 31.20 H new ATOM 43 N THR A 13 1.671 -5.262 -7.159 1.00 34.52 N ATOM 44 CA THR A 13 2.500 -5.300 -8.357 1.00 13.22 C ATOM 45 C THR A 13 1.645 -5.254 -9.618 1.00 62.34 C ATOM 46 O THR A 13 0.598 -5.896 -9.692 1.00 52.24 O ATOM 47 CB THR A 13 3.380 -6.563 -8.392 1.00 33.52 C ATOM 48 OG1 THR A 13 2.556 -7.732 -8.474 1.00 1.11 O ATOM 49 CG2 THR A 13 4.261 -6.644 -7.154 1.00 52.23 C ATOM 0 H THR A 13 1.335 -6.174 -6.850 1.00 34.52 H new ATOM 0 HA THR A 13 3.143 -4.420 -8.325 1.00 13.22 H new ATOM 0 HB THR A 13 4.021 -6.508 -9.272 1.00 33.52 H new ATOM 0 HG1 THR A 13 3.123 -8.531 -8.497 1.00 1.11 H new ATOM 0 HG21 THR A 13 4.873 -7.544 -7.201 1.00 52.23 H new ATOM 0 HG22 THR A 13 4.907 -5.767 -7.109 1.00 52.23 H new ATOM 0 HG23 THR A 13 3.634 -6.678 -6.263 1.00 52.23 H new ATOM 57 N GLU A 14 2.100 -4.492 -10.608 1.00 71.55 N ATOM 58 CA GLU A 14 1.375 -4.364 -11.867 1.00 63.34 C ATOM 59 C GLU A 14 1.878 -5.379 -12.890 1.00 72.21 C ATOM 60 O GLU A 14 2.982 -5.249 -13.420 1.00 52.11 O ATOM 61 CB GLU A 14 1.523 -2.947 -12.424 1.00 52.23 C ATOM 62 CG GLU A 14 0.249 -2.402 -13.048 1.00 71.43 C ATOM 63 CD GLU A 14 0.518 -1.540 -14.266 1.00 41.01 C ATOM 64 OE1 GLU A 14 1.007 -2.082 -15.280 1.00 35.02 O ATOM 65 OE2 GLU A 14 0.241 -0.324 -14.206 1.00 11.02 O ATOM 0 H GLU A 14 2.966 -3.955 -10.563 1.00 71.55 H new ATOM 0 HA GLU A 14 0.321 -4.562 -11.672 1.00 63.34 H new ATOM 0 HB2 GLU A 14 1.838 -2.281 -11.621 1.00 52.23 H new ATOM 0 HB3 GLU A 14 2.316 -2.941 -13.172 1.00 52.23 H new ATOM 0 HG2 GLU A 14 -0.397 -3.233 -13.331 1.00 71.43 H new ATOM 0 HG3 GLU A 14 -0.293 -1.816 -12.306 1.00 71.43 H new ATOM 72 N HIS A 15 1.060 -6.391 -13.162 1.00 53.03 N ATOM 73 CA HIS A 15 1.420 -7.429 -14.121 1.00 63.05 C ATOM 74 C HIS A 15 0.294 -7.657 -15.125 1.00 14.13 C ATOM 75 O HIS A 15 -0.857 -7.871 -14.744 1.00 35.03 O ATOM 76 CB HIS A 15 1.743 -8.735 -13.394 1.00 45.35 C ATOM 77 CG HIS A 15 3.206 -9.054 -13.358 1.00 4.42 C ATOM 78 ND1 HIS A 15 3.924 -9.424 -14.475 1.00 62.23 N ATOM 79 CD2 HIS A 15 4.087 -9.054 -12.330 1.00 11.13 C ATOM 80 CE1 HIS A 15 5.182 -9.640 -14.136 1.00 24.51 C ATOM 81 NE2 HIS A 15 5.308 -9.422 -12.839 1.00 73.23 N ATOM 0 H HIS A 15 0.143 -6.514 -12.732 1.00 53.03 H new ATOM 0 HA HIS A 15 2.304 -7.096 -14.664 1.00 63.05 H new ATOM 0 HB2 HIS A 15 1.367 -8.675 -12.373 1.00 45.35 H new ATOM 0 HB3 HIS A 15 1.213 -9.553 -13.881 1.00 45.35 H new ATOM 0 HD2 HIS A 15 3.870 -8.810 -11.301 1.00 11.13 H new ATOM 0 HE1 HIS A 15 5.973 -9.943 -14.805 1.00 24.51 H new ATOM 0 HE2 HIS A 15 6.171 -9.512 -12.303 1.00 73.23 H new ATOM 89 N LYS A 16 0.632 -7.609 -16.409 1.00 3.45 N ATOM 90 CA LYS A 16 -0.349 -7.810 -17.467 1.00 75.15 C ATOM 91 C LYS A 16 -0.297 -9.241 -17.993 1.00 34.23 C ATOM 92 O LYS A 16 0.780 -9.812 -18.162 1.00 2.43 O ATOM 93 CB LYS A 16 -0.104 -6.826 -18.613 1.00 45.13 C ATOM 94 CG LYS A 16 1.338 -6.797 -19.091 1.00 51.23 C ATOM 95 CD LYS A 16 1.487 -5.982 -20.365 1.00 74.33 C ATOM 96 CE LYS A 16 1.251 -6.835 -21.603 1.00 13.24 C ATOM 97 NZ LYS A 16 1.734 -6.162 -22.840 1.00 72.02 N ATOM 0 H LYS A 16 1.580 -7.432 -16.742 1.00 3.45 H new ATOM 0 HA LYS A 16 -1.339 -7.631 -17.048 1.00 75.15 H new ATOM 0 HB2 LYS A 16 -0.751 -7.088 -19.450 1.00 45.13 H new ATOM 0 HB3 LYS A 16 -0.391 -5.825 -18.290 1.00 45.13 H new ATOM 0 HG2 LYS A 16 1.972 -6.375 -18.312 1.00 51.23 H new ATOM 0 HG3 LYS A 16 1.685 -7.815 -19.267 1.00 51.23 H new ATOM 0 HD2 LYS A 16 0.779 -5.153 -20.353 1.00 74.33 H new ATOM 0 HD3 LYS A 16 2.486 -5.548 -20.406 1.00 74.33 H new ATOM 0 HE2 LYS A 16 1.760 -7.792 -21.487 1.00 13.24 H new ATOM 0 HE3 LYS A 16 0.187 -7.050 -21.698 1.00 13.24 H new ATOM 0 HZ1 LYS A 16 1.555 -6.775 -23.661 1.00 72.02 H new ATOM 0 HZ2 LYS A 16 1.230 -5.261 -22.964 1.00 72.02 H new ATOM 0 HZ3 LYS A 16 2.755 -5.979 -22.760 1.00 72.02 H new ATOM 111 N SER A 17 -1.468 -9.815 -18.250 1.00 73.32 N ATOM 112 CA SER A 17 -1.556 -11.181 -18.754 1.00 43.22 C ATOM 113 C SER A 17 -0.893 -11.298 -20.123 1.00 62.04 C ATOM 114 O SER A 17 -0.650 -10.306 -20.811 1.00 53.01 O ATOM 115 CB SER A 17 -3.018 -11.621 -18.844 1.00 31.34 C ATOM 116 OG SER A 17 -3.440 -11.719 -20.193 1.00 64.40 O ATOM 0 H SER A 17 -2.369 -9.356 -18.118 1.00 73.32 H new ATOM 0 HA SER A 17 -1.030 -11.834 -18.057 1.00 43.22 H new ATOM 0 HB2 SER A 17 -3.142 -12.585 -18.350 1.00 31.34 H new ATOM 0 HB3 SER A 17 -3.649 -10.908 -18.313 1.00 31.34 H new ATOM 0 HG SER A 17 -4.377 -12.003 -20.223 1.00 64.40 H new ATOM 122 N PRO A 18 -0.592 -12.540 -20.530 1.00 31.42 N ATOM 123 CA PRO A 18 0.046 -12.819 -21.820 1.00 3.52 C ATOM 124 C PRO A 18 -0.886 -12.554 -22.997 1.00 50.30 C ATOM 125 O PRO A 18 -0.492 -12.687 -24.156 1.00 24.14 O ATOM 126 CB PRO A 18 0.388 -14.308 -21.733 1.00 32.13 C ATOM 127 CG PRO A 18 -0.592 -14.865 -20.758 1.00 4.11 C ATOM 128 CD PRO A 18 -0.853 -13.769 -19.762 1.00 23.34 C ATOM 0 HA PRO A 18 0.911 -12.179 -21.993 1.00 3.52 H new ATOM 0 HB2 PRO A 18 0.298 -14.792 -22.705 1.00 32.13 H new ATOM 0 HB3 PRO A 18 1.413 -14.460 -21.395 1.00 32.13 H new ATOM 0 HG2 PRO A 18 -1.513 -15.165 -21.258 1.00 4.11 H new ATOM 0 HG3 PRO A 18 -0.192 -15.752 -20.267 1.00 4.11 H new ATOM 0 HD2 PRO A 18 -1.877 -13.800 -19.390 1.00 23.34 H new ATOM 0 HD3 PRO A 18 -0.196 -13.849 -18.896 1.00 23.34 H new ATOM 136 N ASP A 19 -2.123 -12.178 -22.693 1.00 12.32 N ATOM 137 CA ASP A 19 -3.112 -11.892 -23.726 1.00 64.45 C ATOM 138 C ASP A 19 -3.303 -10.388 -23.895 1.00 32.32 C ATOM 139 O ASP A 19 -4.032 -9.940 -24.779 1.00 64.22 O ATOM 140 CB ASP A 19 -4.447 -12.554 -23.382 1.00 1.33 C ATOM 141 CG ASP A 19 -5.425 -12.522 -24.540 1.00 0.54 C ATOM 142 OD1 ASP A 19 -4.998 -12.783 -25.684 1.00 32.15 O ATOM 143 OD2 ASP A 19 -6.617 -12.234 -24.302 1.00 50.01 O ATOM 0 H ASP A 19 -2.465 -12.064 -21.739 1.00 12.32 H new ATOM 0 HA ASP A 19 -2.746 -12.301 -24.668 1.00 64.45 H new ATOM 0 HB2 ASP A 19 -4.271 -13.589 -23.088 1.00 1.33 H new ATOM 0 HB3 ASP A 19 -4.889 -12.049 -22.523 1.00 1.33 H new ATOM 148 N GLY A 20 -2.644 -9.613 -23.038 1.00 74.25 N ATOM 149 CA GLY A 20 -2.756 -8.168 -23.108 1.00 75.05 C ATOM 150 C GLY A 20 -3.793 -7.620 -22.148 1.00 53.32 C ATOM 151 O GLY A 20 -4.689 -6.876 -22.549 1.00 63.13 O ATOM 0 H GLY A 20 -2.035 -9.960 -22.297 1.00 74.25 H new ATOM 0 HA2 GLY A 20 -1.787 -7.720 -22.886 1.00 75.05 H new ATOM 0 HA3 GLY A 20 -3.017 -7.876 -24.125 1.00 75.05 H new ATOM 155 N ARG A 21 -3.674 -7.988 -20.877 1.00 24.30 N ATOM 156 CA ARG A 21 -4.610 -7.531 -19.857 1.00 42.44 C ATOM 157 C ARG A 21 -3.871 -7.114 -18.589 1.00 12.40 C ATOM 158 O ARG A 21 -3.479 -7.955 -17.780 1.00 34.32 O ATOM 159 CB ARG A 21 -5.622 -8.631 -19.533 1.00 24.22 C ATOM 160 CG ARG A 21 -6.850 -8.130 -18.792 1.00 55.42 C ATOM 161 CD ARG A 21 -7.737 -7.284 -19.693 1.00 11.21 C ATOM 162 NE ARG A 21 -9.132 -7.300 -19.259 1.00 64.15 N ATOM 163 CZ ARG A 21 -10.047 -6.442 -19.695 1.00 43.54 C ATOM 164 NH1 ARG A 21 -9.716 -5.504 -20.573 1.00 12.14 N ATOM 165 NH2 ARG A 21 -11.296 -6.520 -19.254 1.00 64.22 N ATOM 0 H ARG A 21 -2.938 -8.602 -20.529 1.00 24.30 H new ATOM 0 HA ARG A 21 -5.141 -6.664 -20.249 1.00 42.44 H new ATOM 0 HB2 ARG A 21 -5.938 -9.107 -20.461 1.00 24.22 H new ATOM 0 HB3 ARG A 21 -5.133 -9.397 -18.932 1.00 24.22 H new ATOM 0 HG2 ARG A 21 -7.419 -8.979 -18.412 1.00 55.42 H new ATOM 0 HG3 ARG A 21 -6.540 -7.542 -17.928 1.00 55.42 H new ATOM 0 HD2 ARG A 21 -7.372 -6.257 -19.701 1.00 11.21 H new ATOM 0 HD3 ARG A 21 -7.671 -7.653 -20.716 1.00 11.21 H new ATOM 0 HE ARG A 21 -9.419 -8.009 -18.584 1.00 64.15 H new ATOM 0 HH11 ARG A 21 -8.757 -5.441 -20.915 1.00 12.14 H new ATOM 0 HH12 ARG A 21 -10.421 -4.846 -20.906 1.00 12.14 H new ATOM 0 HH21 ARG A 21 -11.555 -7.240 -18.579 1.00 64.22 H new ATOM 0 HH22 ARG A 21 -11.998 -5.860 -19.590 1.00 64.22 H new ATOM 179 N THR A 22 -3.684 -5.808 -18.422 1.00 24.15 N ATOM 180 CA THR A 22 -2.991 -5.279 -17.253 1.00 60.24 C ATOM 181 C THR A 22 -3.803 -5.505 -15.983 1.00 71.44 C ATOM 182 O THR A 22 -4.863 -4.907 -15.798 1.00 2.33 O ATOM 183 CB THR A 22 -2.704 -3.773 -17.404 1.00 73.34 C ATOM 184 OG1 THR A 22 -2.248 -3.492 -18.732 1.00 73.14 O ATOM 185 CG2 THR A 22 -1.660 -3.318 -16.397 1.00 4.40 C ATOM 0 H THR A 22 -4.003 -5.098 -19.081 1.00 24.15 H new ATOM 0 HA THR A 22 -2.045 -5.816 -17.177 1.00 60.24 H new ATOM 0 HB THR A 22 -3.629 -3.228 -17.215 1.00 73.34 H new ATOM 0 HG1 THR A 22 -2.069 -2.532 -18.820 1.00 73.14 H new ATOM 0 HG21 THR A 22 -1.474 -2.251 -16.523 1.00 4.40 H new ATOM 0 HG22 THR A 22 -2.023 -3.506 -15.387 1.00 4.40 H new ATOM 0 HG23 THR A 22 -0.734 -3.870 -16.559 1.00 4.40 H new ATOM 193 N TYR A 23 -3.300 -6.372 -15.112 1.00 22.13 N ATOM 194 CA TYR A 23 -3.980 -6.679 -13.859 1.00 11.40 C ATOM 195 C TYR A 23 -3.065 -6.422 -12.665 1.00 55.43 C ATOM 196 O TYR A 23 -1.842 -6.508 -12.776 1.00 52.40 O ATOM 197 CB TYR A 23 -4.449 -8.134 -13.852 1.00 73.41 C ATOM 198 CG TYR A 23 -3.319 -9.135 -13.937 1.00 72.30 C ATOM 199 CD1 TYR A 23 -2.565 -9.458 -12.816 1.00 31.42 C ATOM 200 CD2 TYR A 23 -3.006 -9.759 -15.139 1.00 13.42 C ATOM 201 CE1 TYR A 23 -1.531 -10.372 -12.889 1.00 52.42 C ATOM 202 CE2 TYR A 23 -1.975 -10.674 -15.221 1.00 70.33 C ATOM 203 CZ TYR A 23 -1.240 -10.977 -14.094 1.00 12.01 C ATOM 204 OH TYR A 23 -0.212 -11.888 -14.171 1.00 31.31 O ATOM 0 H TYR A 23 -2.423 -6.875 -15.250 1.00 22.13 H new ATOM 0 HA TYR A 23 -4.848 -6.024 -13.776 1.00 11.40 H new ATOM 0 HB2 TYR A 23 -5.019 -8.319 -12.942 1.00 73.41 H new ATOM 0 HB3 TYR A 23 -5.127 -8.292 -14.690 1.00 73.41 H new ATOM 0 HD1 TYR A 23 -2.791 -8.987 -11.871 1.00 31.42 H new ATOM 0 HD2 TYR A 23 -3.579 -9.524 -16.024 1.00 13.42 H new ATOM 0 HE1 TYR A 23 -0.954 -10.611 -12.008 1.00 52.42 H new ATOM 0 HE2 TYR A 23 -1.745 -11.150 -16.163 1.00 70.33 H new ATOM 0 HH TYR A 23 -0.139 -12.222 -15.089 1.00 31.31 H new ATOM 214 N TYR A 24 -3.668 -6.106 -11.524 1.00 61.51 N ATOM 215 CA TYR A 24 -2.909 -5.835 -10.309 1.00 12.10 C ATOM 216 C TYR A 24 -2.961 -7.026 -9.357 1.00 1.12 C ATOM 217 O TYR A 24 -4.005 -7.657 -9.190 1.00 10.34 O ATOM 218 CB TYR A 24 -3.452 -4.586 -9.612 1.00 33.52 C ATOM 219 CG TYR A 24 -3.516 -3.371 -10.509 1.00 63.11 C ATOM 220 CD1 TYR A 24 -4.558 -3.204 -11.413 1.00 31.23 C ATOM 221 CD2 TYR A 24 -2.533 -2.390 -10.454 1.00 72.43 C ATOM 222 CE1 TYR A 24 -4.620 -2.096 -12.235 1.00 40.20 C ATOM 223 CE2 TYR A 24 -2.588 -1.278 -11.272 1.00 23.24 C ATOM 224 CZ TYR A 24 -3.633 -1.135 -12.160 1.00 62.54 C ATOM 225 OH TYR A 24 -3.690 -0.030 -12.977 1.00 41.44 O ATOM 0 H TYR A 24 -4.679 -6.031 -11.415 1.00 61.51 H new ATOM 0 HA TYR A 24 -1.870 -5.663 -10.590 1.00 12.10 H new ATOM 0 HB2 TYR A 24 -4.451 -4.798 -9.231 1.00 33.52 H new ATOM 0 HB3 TYR A 24 -2.824 -4.359 -8.751 1.00 33.52 H new ATOM 0 HD1 TYR A 24 -5.333 -3.954 -11.474 1.00 31.23 H new ATOM 0 HD2 TYR A 24 -1.712 -2.499 -9.760 1.00 72.43 H new ATOM 0 HE1 TYR A 24 -5.437 -1.982 -12.933 1.00 40.20 H new ATOM 0 HE2 TYR A 24 -1.816 -0.524 -11.216 1.00 23.24 H new ATOM 0 HH TYR A 24 -2.920 0.549 -12.798 1.00 41.44 H new ATOM 235 N TYR A 25 -1.827 -7.327 -8.735 1.00 25.11 N ATOM 236 CA TYR A 25 -1.740 -8.443 -7.800 1.00 52.04 C ATOM 237 C TYR A 25 -1.084 -8.009 -6.493 1.00 63.43 C ATOM 238 O TYR A 25 0.074 -7.592 -6.476 1.00 35.44 O ATOM 239 CB TYR A 25 -0.951 -9.596 -8.422 1.00 73.53 C ATOM 240 CG TYR A 25 -0.734 -10.759 -7.480 1.00 51.10 C ATOM 241 CD1 TYR A 25 0.332 -10.767 -6.590 1.00 24.33 C ATOM 242 CD2 TYR A 25 -1.596 -11.848 -7.480 1.00 34.54 C ATOM 243 CE1 TYR A 25 0.535 -11.828 -5.728 1.00 10.42 C ATOM 244 CE2 TYR A 25 -1.402 -12.913 -6.620 1.00 55.41 C ATOM 245 CZ TYR A 25 -0.335 -12.898 -5.747 1.00 12.35 C ATOM 246 OH TYR A 25 -0.138 -13.955 -4.888 1.00 63.25 O ATOM 0 H TYR A 25 -0.955 -6.814 -8.861 1.00 25.11 H new ATOM 0 HA TYR A 25 -2.753 -8.781 -7.582 1.00 52.04 H new ATOM 0 HB2 TYR A 25 -1.479 -9.950 -9.308 1.00 73.53 H new ATOM 0 HB3 TYR A 25 0.018 -9.224 -8.756 1.00 73.53 H new ATOM 0 HD1 TYR A 25 1.014 -9.930 -6.571 1.00 24.33 H new ATOM 0 HD2 TYR A 25 -2.432 -11.863 -8.163 1.00 34.54 H new ATOM 0 HE1 TYR A 25 1.370 -11.819 -5.043 1.00 10.42 H new ATOM 0 HE2 TYR A 25 -2.082 -13.752 -6.632 1.00 55.41 H new ATOM 0 HH TYR A 25 -0.839 -14.625 -5.028 1.00 63.25 H new ATOM 256 N ASN A 26 -1.833 -8.112 -5.400 1.00 65.20 N ATOM 257 CA ASN A 26 -1.325 -7.731 -4.087 1.00 64.21 C ATOM 258 C ASN A 26 -0.441 -8.831 -3.506 1.00 0.44 C ATOM 259 O ASN A 26 -0.867 -9.978 -3.368 1.00 10.25 O ATOM 260 CB ASN A 26 -2.485 -7.437 -3.134 1.00 41.42 C ATOM 261 CG ASN A 26 -2.018 -6.833 -1.824 1.00 22.34 C ATOM 262 OD1 ASN A 26 -2.405 -7.286 -0.746 1.00 53.32 O ATOM 263 ND2 ASN A 26 -1.181 -5.806 -1.910 1.00 42.04 N ATOM 0 H ASN A 26 -2.793 -8.456 -5.397 1.00 65.20 H new ATOM 0 HA ASN A 26 -0.723 -6.830 -4.205 1.00 64.21 H new ATOM 0 HB2 ASN A 26 -3.184 -6.754 -3.617 1.00 41.42 H new ATOM 0 HB3 ASN A 26 -3.029 -8.360 -2.932 1.00 41.42 H new ATOM 0 HD21 ASN A 26 -0.832 -5.360 -1.062 1.00 42.04 H new ATOM 0 HD22 ASN A 26 -0.887 -5.463 -2.824 1.00 42.04 H new ATOM 270 N THR A 27 0.793 -8.472 -3.165 1.00 63.43 N ATOM 271 CA THR A 27 1.738 -9.427 -2.599 1.00 73.33 C ATOM 272 C THR A 27 1.489 -9.629 -1.109 1.00 73.30 C ATOM 273 O THR A 27 2.021 -10.558 -0.502 1.00 44.23 O ATOM 274 CB THR A 27 3.193 -8.969 -2.808 1.00 3.44 C ATOM 275 OG1 THR A 27 3.503 -7.899 -1.908 1.00 3.24 O ATOM 276 CG2 THR A 27 3.417 -8.513 -4.242 1.00 2.35 C ATOM 0 H THR A 27 1.161 -7.527 -3.271 1.00 63.43 H new ATOM 0 HA THR A 27 1.584 -10.371 -3.121 1.00 73.33 H new ATOM 0 HB THR A 27 3.850 -9.815 -2.606 1.00 3.44 H new ATOM 0 HG1 THR A 27 4.430 -7.614 -2.046 1.00 3.24 H new ATOM 0 HG21 THR A 27 4.452 -8.194 -4.365 1.00 2.35 H new ATOM 0 HG22 THR A 27 3.208 -9.338 -4.923 1.00 2.35 H new ATOM 0 HG23 THR A 27 2.752 -7.680 -4.467 1.00 2.35 H new ATOM 284 N GLU A 28 0.676 -8.754 -0.526 1.00 34.35 N ATOM 285 CA GLU A 28 0.357 -8.838 0.895 1.00 70.11 C ATOM 286 C GLU A 28 -0.796 -9.807 1.138 1.00 74.45 C ATOM 287 O GLU A 28 -0.789 -10.571 2.104 1.00 63.25 O ATOM 288 CB GLU A 28 -0.001 -7.455 1.442 1.00 11.15 C ATOM 289 CG GLU A 28 0.179 -7.330 2.946 1.00 30.10 C ATOM 290 CD GLU A 28 1.573 -7.717 3.401 1.00 73.42 C ATOM 291 OE1 GLU A 28 2.531 -6.997 3.052 1.00 4.11 O ATOM 292 OE2 GLU A 28 1.705 -8.740 4.105 1.00 60.34 O ATOM 0 H GLU A 28 0.227 -7.980 -1.015 1.00 34.35 H new ATOM 0 HA GLU A 28 1.238 -9.211 1.417 1.00 70.11 H new ATOM 0 HB2 GLU A 28 0.618 -6.706 0.947 1.00 11.15 H new ATOM 0 HB3 GLU A 28 -1.037 -7.230 1.189 1.00 11.15 H new ATOM 0 HG2 GLU A 28 -0.026 -6.303 3.249 1.00 30.10 H new ATOM 0 HG3 GLU A 28 -0.552 -7.962 3.449 1.00 30.10 H new ATOM 299 N THR A 29 -1.789 -9.770 0.253 1.00 23.54 N ATOM 300 CA THR A 29 -2.950 -10.643 0.371 1.00 31.12 C ATOM 301 C THR A 29 -2.912 -11.752 -0.674 1.00 34.44 C ATOM 302 O THR A 29 -3.789 -12.616 -0.710 1.00 15.23 O ATOM 303 CB THR A 29 -4.264 -9.854 0.218 1.00 2.50 C ATOM 304 OG1 THR A 29 -4.369 -9.330 -1.111 1.00 23.13 O ATOM 305 CG2 THR A 29 -4.331 -8.714 1.224 1.00 61.40 C ATOM 0 H THR A 29 -1.811 -9.145 -0.553 1.00 23.54 H new ATOM 0 HA THR A 29 -2.914 -11.084 1.367 1.00 31.12 H new ATOM 0 HB THR A 29 -5.094 -10.534 0.407 1.00 2.50 H new ATOM 0 HG1 THR A 29 -3.861 -8.494 -1.174 1.00 23.13 H new ATOM 0 HG21 THR A 29 -5.268 -8.171 1.097 1.00 61.40 H new ATOM 0 HG22 THR A 29 -4.280 -9.118 2.235 1.00 61.40 H new ATOM 0 HG23 THR A 29 -3.494 -8.036 1.061 1.00 61.40 H new ATOM 313 N LYS A 30 -1.891 -11.725 -1.523 1.00 1.42 N ATOM 314 CA LYS A 30 -1.737 -12.729 -2.568 1.00 62.23 C ATOM 315 C LYS A 30 -2.987 -12.804 -3.439 1.00 62.23 C ATOM 316 O LYS A 30 -3.379 -13.882 -3.885 1.00 42.04 O ATOM 317 CB LYS A 30 -1.451 -14.099 -1.950 1.00 24.35 C ATOM 318 CG LYS A 30 -0.393 -14.066 -0.860 1.00 1.51 C ATOM 319 CD LYS A 30 -1.010 -14.212 0.521 1.00 40.01 C ATOM 320 CE LYS A 30 -0.131 -13.586 1.593 1.00 34.23 C ATOM 321 NZ LYS A 30 0.853 -14.560 2.141 1.00 3.43 N ATOM 0 H LYS A 30 -1.157 -11.017 -1.508 1.00 1.42 H new ATOM 0 HA LYS A 30 -0.895 -12.437 -3.195 1.00 62.23 H new ATOM 0 HB2 LYS A 30 -2.375 -14.501 -1.535 1.00 24.35 H new ATOM 0 HB3 LYS A 30 -1.130 -14.783 -2.736 1.00 24.35 H new ATOM 0 HG2 LYS A 30 0.326 -14.869 -1.025 1.00 1.51 H new ATOM 0 HG3 LYS A 30 0.159 -13.128 -0.916 1.00 1.51 H new ATOM 0 HD2 LYS A 30 -1.993 -13.740 0.533 1.00 40.01 H new ATOM 0 HD3 LYS A 30 -1.161 -15.268 0.744 1.00 40.01 H new ATOM 0 HE2 LYS A 30 0.399 -12.731 1.174 1.00 34.23 H new ATOM 0 HE3 LYS A 30 -0.757 -13.208 2.401 1.00 34.23 H new ATOM 0 HZ1 LYS A 30 1.433 -14.095 2.868 1.00 3.43 H new ATOM 0 HZ2 LYS A 30 0.347 -15.364 2.563 1.00 3.43 H new ATOM 0 HZ3 LYS A 30 1.467 -14.901 1.374 1.00 3.43 H new ATOM 335 N GLN A 31 -3.606 -11.653 -3.678 1.00 14.33 N ATOM 336 CA GLN A 31 -4.811 -11.589 -4.496 1.00 74.42 C ATOM 337 C GLN A 31 -4.544 -10.849 -5.803 1.00 22.34 C ATOM 338 O GLN A 31 -3.493 -10.232 -5.973 1.00 41.44 O ATOM 339 CB GLN A 31 -5.940 -10.900 -3.728 1.00 1.15 C ATOM 340 CG GLN A 31 -6.392 -11.665 -2.494 1.00 42.11 C ATOM 341 CD GLN A 31 -7.572 -12.575 -2.772 1.00 12.24 C ATOM 342 OE1 GLN A 31 -7.472 -13.519 -3.555 1.00 70.24 O ATOM 343 NE2 GLN A 31 -8.700 -12.295 -2.128 1.00 43.04 N ATOM 0 H GLN A 31 -3.293 -10.752 -3.317 1.00 14.33 H new ATOM 0 HA GLN A 31 -5.112 -12.609 -4.732 1.00 74.42 H new ATOM 0 HB2 GLN A 31 -5.610 -9.905 -3.428 1.00 1.15 H new ATOM 0 HB3 GLN A 31 -6.792 -10.766 -4.394 1.00 1.15 H new ATOM 0 HG2 GLN A 31 -5.561 -12.260 -2.115 1.00 42.11 H new ATOM 0 HG3 GLN A 31 -6.661 -10.957 -1.710 1.00 42.11 H new ATOM 0 HE21 GLN A 31 -8.738 -11.502 -1.487 1.00 43.04 H new ATOM 0 HE22 GLN A 31 -9.528 -12.873 -2.274 1.00 43.04 H new ATOM 352 N SER A 32 -5.501 -10.916 -6.722 1.00 34.41 N ATOM 353 CA SER A 32 -5.367 -10.256 -8.015 1.00 73.01 C ATOM 354 C SER A 32 -6.685 -9.613 -8.436 1.00 73.22 C ATOM 355 O SER A 32 -7.763 -10.065 -8.047 1.00 41.10 O ATOM 356 CB SER A 32 -4.913 -11.258 -9.078 1.00 43.24 C ATOM 357 OG SER A 32 -6.021 -11.801 -9.774 1.00 72.11 O ATOM 0 H SER A 32 -6.378 -11.421 -6.595 1.00 34.41 H new ATOM 0 HA SER A 32 -4.615 -9.473 -7.919 1.00 73.01 H new ATOM 0 HB2 SER A 32 -4.243 -10.766 -9.783 1.00 43.24 H new ATOM 0 HB3 SER A 32 -4.347 -12.061 -8.607 1.00 43.24 H new ATOM 0 HG SER A 32 -5.704 -12.437 -10.449 1.00 72.11 H new ATOM 363 N THR A 33 -6.592 -8.555 -9.235 1.00 3.40 N ATOM 364 CA THR A 33 -7.775 -7.848 -9.709 1.00 2.31 C ATOM 365 C THR A 33 -7.506 -7.158 -11.041 1.00 50.52 C ATOM 366 O THR A 33 -6.363 -7.082 -11.492 1.00 51.30 O ATOM 367 CB THR A 33 -8.249 -6.798 -8.686 1.00 51.13 C ATOM 368 OG1 THR A 33 -9.516 -6.263 -9.085 1.00 72.21 O ATOM 369 CG2 THR A 33 -7.235 -5.671 -8.558 1.00 32.13 C ATOM 0 H THR A 33 -5.709 -8.169 -9.568 1.00 3.40 H new ATOM 0 HA THR A 33 -8.558 -8.595 -9.842 1.00 2.31 H new ATOM 0 HB THR A 33 -8.350 -7.287 -7.717 1.00 51.13 H new ATOM 0 HG1 THR A 33 -9.811 -5.598 -8.429 1.00 72.21 H new ATOM 0 HG21 THR A 33 -7.591 -4.942 -7.830 1.00 32.13 H new ATOM 0 HG22 THR A 33 -6.279 -6.077 -8.227 1.00 32.13 H new ATOM 0 HG23 THR A 33 -7.107 -5.185 -9.525 1.00 32.13 H new ATOM 377 N TRP A 34 -8.565 -6.656 -11.666 1.00 1.50 N ATOM 378 CA TRP A 34 -8.442 -5.970 -12.948 1.00 31.33 C ATOM 379 C TRP A 34 -8.473 -4.457 -12.761 1.00 61.43 C ATOM 380 O TRP A 34 -8.073 -3.706 -13.650 1.00 25.04 O ATOM 381 CB TRP A 34 -9.566 -6.403 -13.891 1.00 21.45 C ATOM 382 CG TRP A 34 -9.680 -7.891 -14.035 1.00 42.21 C ATOM 383 CD1 TRP A 34 -10.671 -8.689 -13.539 1.00 40.13 C ATOM 384 CD2 TRP A 34 -8.769 -8.758 -14.720 1.00 2.54 C ATOM 385 NE1 TRP A 34 -10.431 -10.000 -13.874 1.00 42.34 N ATOM 386 CE2 TRP A 34 -9.271 -10.068 -14.599 1.00 64.32 C ATOM 387 CE3 TRP A 34 -7.579 -8.554 -15.424 1.00 53.03 C ATOM 388 CZ2 TRP A 34 -8.622 -11.167 -15.156 1.00 73.34 C ATOM 389 CZ3 TRP A 34 -6.937 -9.646 -15.976 1.00 40.24 C ATOM 390 CH2 TRP A 34 -7.460 -10.939 -15.841 1.00 5.22 C ATOM 0 H TRP A 34 -9.518 -6.711 -11.307 1.00 1.50 H new ATOM 0 HA TRP A 34 -7.483 -6.243 -13.388 1.00 31.33 H new ATOM 0 HB2 TRP A 34 -10.512 -6.007 -13.523 1.00 21.45 H new ATOM 0 HB3 TRP A 34 -9.397 -5.962 -14.873 1.00 21.45 H new ATOM 0 HD1 TRP A 34 -11.519 -8.341 -12.967 1.00 40.13 H new ATOM 0 HE1 TRP A 34 -11.021 -10.793 -13.623 1.00 42.34 H new ATOM 0 HE3 TRP A 34 -7.169 -7.561 -15.535 1.00 53.03 H new ATOM 0 HZ2 TRP A 34 -9.022 -12.165 -15.051 1.00 73.34 H new ATOM 0 HZ3 TRP A 34 -6.016 -9.500 -16.521 1.00 40.24 H new ATOM 0 HH2 TRP A 34 -6.936 -11.772 -16.286 1.00 5.22 H new ATOM 401 N GLU A 35 -8.950 -4.018 -11.601 1.00 53.20 N ATOM 402 CA GLU A 35 -9.033 -2.593 -11.300 1.00 71.42 C ATOM 403 C GLU A 35 -7.832 -2.141 -10.475 1.00 43.12 C ATOM 404 O GLU A 35 -7.218 -2.936 -9.763 1.00 12.35 O ATOM 405 CB GLU A 35 -10.329 -2.283 -10.548 1.00 4.23 C ATOM 406 CG GLU A 35 -11.585 -2.637 -11.326 1.00 45.32 C ATOM 407 CD GLU A 35 -12.851 -2.182 -10.628 1.00 34.34 C ATOM 408 OE1 GLU A 35 -13.318 -2.900 -9.718 1.00 51.54 O ATOM 409 OE2 GLU A 35 -13.376 -1.108 -10.991 1.00 23.43 O ATOM 0 H GLU A 35 -9.285 -4.627 -10.855 1.00 53.20 H new ATOM 0 HA GLU A 35 -9.030 -2.047 -12.243 1.00 71.42 H new ATOM 0 HB2 GLU A 35 -10.331 -2.829 -9.604 1.00 4.23 H new ATOM 0 HB3 GLU A 35 -10.351 -1.221 -10.302 1.00 4.23 H new ATOM 0 HG2 GLU A 35 -11.536 -2.181 -12.315 1.00 45.32 H new ATOM 0 HG3 GLU A 35 -11.624 -3.716 -11.474 1.00 45.32 H new ATOM 416 N LYS A 36 -7.501 -0.858 -10.578 1.00 23.25 N ATOM 417 CA LYS A 36 -6.374 -0.297 -9.842 1.00 22.24 C ATOM 418 C LYS A 36 -6.650 -0.295 -8.342 1.00 34.35 C ATOM 419 O LYS A 36 -7.799 -0.286 -7.898 1.00 2.23 O ATOM 420 CB LYS A 36 -6.085 1.128 -10.319 1.00 64.44 C ATOM 421 CG LYS A 36 -7.311 2.023 -10.340 1.00 73.13 C ATOM 422 CD LYS A 36 -7.743 2.345 -11.761 1.00 64.34 C ATOM 423 CE LYS A 36 -8.256 3.772 -11.878 1.00 60.34 C ATOM 424 NZ LYS A 36 -8.722 4.082 -13.258 1.00 45.24 N ATOM 0 H LYS A 36 -7.997 -0.187 -11.164 1.00 23.25 H new ATOM 0 HA LYS A 36 -5.501 -0.922 -10.033 1.00 22.24 H new ATOM 0 HB2 LYS A 36 -5.331 1.574 -9.670 1.00 64.44 H new ATOM 0 HB3 LYS A 36 -5.658 1.087 -11.321 1.00 64.44 H new ATOM 0 HG2 LYS A 36 -8.129 1.533 -9.812 1.00 73.13 H new ATOM 0 HG3 LYS A 36 -7.096 2.948 -9.806 1.00 73.13 H new ATOM 0 HD2 LYS A 36 -6.902 2.203 -12.439 1.00 64.34 H new ATOM 0 HD3 LYS A 36 -8.523 1.650 -12.071 1.00 64.34 H new ATOM 0 HE2 LYS A 36 -9.076 3.922 -11.175 1.00 60.34 H new ATOM 0 HE3 LYS A 36 -7.464 4.467 -11.597 1.00 60.34 H new ATOM 0 HZ1 LYS A 36 -9.064 5.063 -13.297 1.00 45.24 H new ATOM 0 HZ2 LYS A 36 -7.933 3.964 -13.926 1.00 45.24 H new ATOM 0 HZ3 LYS A 36 -9.495 3.436 -13.517 1.00 45.24 H new ATOM 438 N PRO A 37 -5.575 -0.303 -7.540 1.00 64.25 N ATOM 439 CA PRO A 37 -5.676 -0.300 -6.078 1.00 75.41 C ATOM 440 C PRO A 37 -6.193 1.028 -5.535 1.00 64.24 C ATOM 441 O PRO A 37 -6.618 1.115 -4.383 1.00 44.53 O ATOM 442 CB PRO A 37 -4.235 -0.541 -5.622 1.00 13.23 C ATOM 443 CG PRO A 37 -3.394 -0.042 -6.746 1.00 21.45 C ATOM 444 CD PRO A 37 -4.176 -0.315 -8.001 1.00 1.33 C ATOM 0 HA PRO A 37 -6.382 -1.048 -5.717 1.00 75.41 H new ATOM 0 HB2 PRO A 37 -4.018 -0.006 -4.697 1.00 13.23 H new ATOM 0 HB3 PRO A 37 -4.052 -1.598 -5.430 1.00 13.23 H new ATOM 0 HG2 PRO A 37 -3.190 1.023 -6.637 1.00 21.45 H new ATOM 0 HG3 PRO A 37 -2.430 -0.551 -6.768 1.00 21.45 H new ATOM 0 HD2 PRO A 37 -3.996 0.446 -8.760 1.00 1.33 H new ATOM 0 HD3 PRO A 37 -3.906 -1.275 -8.442 1.00 1.33 H new