USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 220 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= -1.54 K(o=-1.1,f=-7.4!) USER MOD Set 1.2: A 29 THR OG1 : rot -79:sc= 0.427 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= 0.798 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= -0.0875 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.599 USER MOD Single : A 30 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0126) USER MOD Single : A 31 GLN : amide:sc= -0.0577 X(o=-0.058,f=-0.2) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.13 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 3.093 0.570 -0.533 1.00 31.43 N ATOM 2 CA GLY A 10 2.198 -0.323 -1.245 1.00 34.20 C ATOM 3 C GLY A 10 2.845 -1.654 -1.571 1.00 71.43 C ATOM 4 O GLY A 10 4.069 -1.754 -1.651 1.00 62.04 O ATOM 0 HA2 GLY A 10 1.306 -0.494 -0.643 1.00 34.20 H new ATOM 0 HA3 GLY A 10 1.872 0.155 -2.169 1.00 34.20 H new ATOM 8 N SER A 11 2.021 -2.681 -1.759 1.00 5.05 N ATOM 9 CA SER A 11 2.521 -4.014 -2.072 1.00 63.44 C ATOM 10 C SER A 11 1.788 -4.600 -3.275 1.00 71.31 C ATOM 11 O SER A 11 1.770 -5.815 -3.473 1.00 73.21 O ATOM 12 CB SER A 11 2.363 -4.939 -0.864 1.00 33.11 C ATOM 13 OG SER A 11 3.593 -5.099 -0.179 1.00 61.24 O ATOM 0 H SER A 11 1.005 -2.615 -1.700 1.00 5.05 H new ATOM 0 HA SER A 11 3.579 -3.929 -2.319 1.00 63.44 H new ATOM 0 HB2 SER A 11 1.615 -4.530 -0.184 1.00 33.11 H new ATOM 0 HB3 SER A 11 1.997 -5.912 -1.192 1.00 33.11 H new ATOM 0 HG SER A 11 3.465 -5.693 0.590 1.00 61.24 H new ATOM 19 N TRP A 12 1.185 -3.728 -4.074 1.00 54.02 N ATOM 20 CA TRP A 12 0.449 -4.158 -5.258 1.00 41.11 C ATOM 21 C TRP A 12 1.333 -4.098 -6.499 1.00 75.53 C ATOM 22 O TRP A 12 1.798 -3.028 -6.892 1.00 72.15 O ATOM 23 CB TRP A 12 -0.791 -3.286 -5.458 1.00 14.34 C ATOM 24 CG TRP A 12 -1.778 -3.390 -4.334 1.00 41.01 C ATOM 25 CD1 TRP A 12 -1.614 -2.941 -3.055 1.00 3.31 C ATOM 26 CD2 TRP A 12 -3.080 -3.983 -4.389 1.00 41.11 C ATOM 27 NE1 TRP A 12 -2.735 -3.219 -2.311 1.00 53.24 N ATOM 28 CE2 TRP A 12 -3.650 -3.857 -3.107 1.00 4.10 C ATOM 29 CE3 TRP A 12 -3.821 -4.606 -5.397 1.00 22.01 C ATOM 30 CZ2 TRP A 12 -4.924 -4.333 -2.809 1.00 2.51 C ATOM 31 CZ3 TRP A 12 -5.085 -5.078 -5.099 1.00 51.24 C ATOM 32 CH2 TRP A 12 -5.627 -4.938 -3.815 1.00 23.44 C ATOM 0 H TRP A 12 1.191 -2.719 -3.924 1.00 54.02 H new ATOM 0 HA TRP A 12 0.137 -5.191 -5.106 1.00 41.11 H new ATOM 0 HB2 TRP A 12 -0.482 -2.246 -5.565 1.00 14.34 H new ATOM 0 HB3 TRP A 12 -1.280 -3.571 -6.389 1.00 14.34 H new ATOM 0 HD1 TRP A 12 -0.732 -2.441 -2.683 1.00 3.31 H new ATOM 0 HE1 TRP A 12 -2.865 -2.988 -1.326 1.00 53.24 H new ATOM 0 HE3 TRP A 12 -3.413 -4.717 -6.391 1.00 22.01 H new ATOM 0 HZ2 TRP A 12 -5.343 -4.228 -1.819 1.00 2.51 H new ATOM 0 HZ3 TRP A 12 -5.665 -5.563 -5.870 1.00 51.24 H new ATOM 0 HH2 TRP A 12 -6.619 -5.315 -3.615 1.00 23.44 H new ATOM 43 N THR A 13 1.561 -5.255 -7.114 1.00 51.11 N ATOM 44 CA THR A 13 2.389 -5.334 -8.310 1.00 45.14 C ATOM 45 C THR A 13 1.536 -5.308 -9.573 1.00 51.52 C ATOM 46 O THR A 13 0.489 -5.951 -9.639 1.00 0.25 O ATOM 47 CB THR A 13 3.251 -6.611 -8.314 1.00 3.34 C ATOM 48 OG1 THR A 13 2.412 -7.768 -8.385 1.00 74.34 O ATOM 49 CG2 THR A 13 4.117 -6.682 -7.065 1.00 33.44 C ATOM 0 H THR A 13 1.183 -6.150 -6.803 1.00 51.11 H new ATOM 0 HA THR A 13 3.043 -4.462 -8.298 1.00 45.14 H new ATOM 0 HB THR A 13 3.902 -6.581 -9.188 1.00 3.34 H new ATOM 0 HG1 THR A 13 2.968 -8.575 -8.389 1.00 74.34 H new ATOM 0 HG21 THR A 13 4.717 -7.592 -7.089 1.00 33.44 H new ATOM 0 HG22 THR A 13 4.775 -5.814 -7.029 1.00 33.44 H new ATOM 0 HG23 THR A 13 3.480 -6.691 -6.181 1.00 33.44 H new ATOM 57 N GLU A 14 1.991 -4.560 -10.574 1.00 31.10 N ATOM 58 CA GLU A 14 1.267 -4.451 -11.835 1.00 41.12 C ATOM 59 C GLU A 14 1.783 -5.469 -12.848 1.00 75.22 C ATOM 60 O GLU A 14 2.912 -5.367 -13.329 1.00 13.32 O ATOM 61 CB GLU A 14 1.400 -3.037 -12.404 1.00 41.23 C ATOM 62 CG GLU A 14 0.092 -2.465 -12.926 1.00 24.13 C ATOM 63 CD GLU A 14 0.076 -0.949 -12.921 1.00 53.23 C ATOM 64 OE1 GLU A 14 0.400 -0.354 -11.872 1.00 63.43 O ATOM 65 OE2 GLU A 14 -0.262 -0.357 -13.968 1.00 11.11 O ATOM 0 H GLU A 14 2.856 -4.021 -10.536 1.00 31.10 H new ATOM 0 HA GLU A 14 0.215 -4.659 -11.640 1.00 41.12 H new ATOM 0 HB2 GLU A 14 1.791 -2.378 -11.629 1.00 41.23 H new ATOM 0 HB3 GLU A 14 2.131 -3.047 -13.213 1.00 41.23 H new ATOM 0 HG2 GLU A 14 -0.077 -2.823 -13.941 1.00 24.13 H new ATOM 0 HG3 GLU A 14 -0.732 -2.835 -12.316 1.00 24.13 H new ATOM 72 N HIS A 15 0.947 -6.452 -13.168 1.00 31.43 N ATOM 73 CA HIS A 15 1.317 -7.490 -14.123 1.00 62.14 C ATOM 74 C HIS A 15 0.188 -7.740 -15.119 1.00 1.13 C ATOM 75 O HIS A 15 -0.965 -7.929 -14.731 1.00 71.22 O ATOM 76 CB HIS A 15 1.664 -8.787 -13.392 1.00 12.05 C ATOM 77 CG HIS A 15 3.126 -9.111 -13.406 1.00 40.32 C ATOM 78 ND1 HIS A 15 3.711 -9.908 -14.367 1.00 73.04 N ATOM 79 CD2 HIS A 15 4.124 -8.738 -12.571 1.00 33.12 C ATOM 80 CE1 HIS A 15 5.004 -10.013 -14.121 1.00 64.45 C ATOM 81 NE2 HIS A 15 5.281 -9.312 -13.037 1.00 32.22 N ATOM 0 H HIS A 15 0.009 -6.551 -12.780 1.00 31.43 H new ATOM 0 HA HIS A 15 2.193 -7.146 -14.672 1.00 62.14 H new ATOM 0 HB2 HIS A 15 1.327 -8.713 -12.358 1.00 12.05 H new ATOM 0 HB3 HIS A 15 1.114 -9.610 -13.848 1.00 12.05 H new ATOM 0 HD2 HIS A 15 4.028 -8.106 -11.700 1.00 33.12 H new ATOM 0 HE1 HIS A 15 5.715 -10.577 -14.707 1.00 64.45 H new ATOM 0 HE2 HIS A 15 6.204 -9.213 -12.615 1.00 32.22 H new ATOM 89 N LYS A 16 0.527 -7.738 -16.403 1.00 63.44 N ATOM 90 CA LYS A 16 -0.457 -7.965 -17.455 1.00 64.23 C ATOM 91 C LYS A 16 -0.397 -9.405 -17.955 1.00 21.21 C ATOM 92 O LYS A 16 0.684 -9.972 -18.115 1.00 32.42 O ATOM 93 CB LYS A 16 -0.221 -7.000 -18.619 1.00 62.13 C ATOM 94 CG LYS A 16 1.222 -6.958 -19.092 1.00 60.40 C ATOM 95 CD LYS A 16 1.374 -6.110 -20.344 1.00 25.34 C ATOM 96 CE LYS A 16 0.908 -6.858 -21.584 1.00 2.25 C ATOM 97 NZ LYS A 16 0.631 -5.933 -22.717 1.00 41.23 N ATOM 0 H LYS A 16 1.477 -7.582 -16.741 1.00 63.44 H new ATOM 0 HA LYS A 16 -1.447 -7.785 -17.036 1.00 64.23 H new ATOM 0 HB2 LYS A 16 -0.860 -7.288 -19.454 1.00 62.13 H new ATOM 0 HB3 LYS A 16 -0.525 -5.998 -18.316 1.00 62.13 H new ATOM 0 HG2 LYS A 16 1.854 -6.556 -18.300 1.00 60.40 H new ATOM 0 HG3 LYS A 16 1.570 -7.971 -19.293 1.00 60.40 H new ATOM 0 HD2 LYS A 16 0.798 -5.191 -20.234 1.00 25.34 H new ATOM 0 HD3 LYS A 16 2.418 -5.820 -20.464 1.00 25.34 H new ATOM 0 HE2 LYS A 16 1.670 -7.579 -21.881 1.00 2.25 H new ATOM 0 HE3 LYS A 16 0.007 -7.425 -21.349 1.00 2.25 H new ATOM 0 HZ1 LYS A 16 0.316 -6.481 -23.543 1.00 41.23 H new ATOM 0 HZ2 LYS A 16 -0.114 -5.261 -22.442 1.00 41.23 H new ATOM 0 HZ3 LYS A 16 1.497 -5.410 -22.958 1.00 41.23 H new ATOM 111 N SER A 17 -1.565 -9.990 -18.201 1.00 63.40 N ATOM 112 CA SER A 17 -1.645 -11.365 -18.681 1.00 22.25 C ATOM 113 C SER A 17 -0.982 -11.503 -20.048 1.00 21.13 C ATOM 114 O SER A 17 -0.745 -10.522 -20.753 1.00 61.20 O ATOM 115 CB SER A 17 -3.105 -11.815 -18.761 1.00 63.23 C ATOM 116 OG SER A 17 -3.533 -11.918 -20.108 1.00 50.22 O ATOM 0 H SER A 17 -2.469 -9.534 -18.076 1.00 63.40 H new ATOM 0 HA SER A 17 -1.114 -12.002 -17.974 1.00 22.25 H new ATOM 0 HB2 SER A 17 -3.220 -12.779 -18.265 1.00 63.23 H new ATOM 0 HB3 SER A 17 -3.738 -11.105 -18.228 1.00 63.23 H new ATOM 0 HG SER A 17 -4.469 -12.209 -20.133 1.00 50.22 H new ATOM 122 N PRO A 18 -0.675 -12.751 -20.432 1.00 43.11 N ATOM 123 CA PRO A 18 -0.035 -13.049 -21.717 1.00 53.52 C ATOM 124 C PRO A 18 -0.969 -12.810 -22.899 1.00 14.44 C ATOM 125 O PRO A 18 -0.574 -12.959 -24.055 1.00 10.11 O ATOM 126 CB PRO A 18 0.314 -14.534 -21.604 1.00 22.52 C ATOM 127 CG PRO A 18 -0.662 -15.079 -20.619 1.00 22.12 C ATOM 128 CD PRO A 18 -0.928 -13.967 -19.642 1.00 73.40 C ATOM 0 HA PRO A 18 0.827 -12.408 -21.901 1.00 53.52 H new ATOM 0 HB2 PRO A 18 0.226 -15.036 -22.568 1.00 22.52 H new ATOM 0 HB3 PRO A 18 1.340 -14.675 -21.264 1.00 22.52 H new ATOM 0 HG2 PRO A 18 -1.581 -15.393 -21.113 1.00 22.12 H new ATOM 0 HG3 PRO A 18 -0.257 -15.955 -20.112 1.00 22.12 H new ATOM 0 HD2 PRO A 18 -1.951 -13.997 -19.268 1.00 73.40 H new ATOM 0 HD3 PRO A 18 -0.270 -14.027 -18.775 1.00 73.40 H new ATOM 136 N ASP A 19 -2.209 -12.438 -22.600 1.00 54.14 N ATOM 137 CA ASP A 19 -3.200 -12.177 -23.638 1.00 42.34 C ATOM 138 C ASP A 19 -3.392 -10.677 -23.841 1.00 51.00 C ATOM 139 O ASP A 19 -4.115 -10.249 -24.740 1.00 62.41 O ATOM 140 CB ASP A 19 -4.534 -12.830 -23.276 1.00 33.20 C ATOM 141 CG ASP A 19 -5.519 -12.815 -24.429 1.00 3.41 C ATOM 142 OD1 ASP A 19 -5.087 -13.034 -25.580 1.00 11.21 O ATOM 143 OD2 ASP A 19 -6.720 -12.582 -24.180 1.00 75.44 O ATOM 0 H ASP A 19 -2.552 -12.310 -21.648 1.00 54.14 H new ATOM 0 HA ASP A 19 -2.835 -12.608 -24.570 1.00 42.34 H new ATOM 0 HB2 ASP A 19 -4.358 -13.860 -22.966 1.00 33.20 H new ATOM 0 HB3 ASP A 19 -4.970 -12.310 -22.423 1.00 33.20 H new ATOM 148 N GLY A 20 -2.740 -9.882 -22.997 1.00 73.43 N ATOM 149 CA GLY A 20 -2.854 -8.439 -23.100 1.00 23.33 C ATOM 150 C GLY A 20 -3.893 -7.871 -22.154 1.00 40.30 C ATOM 151 O GLY A 20 -4.791 -7.141 -22.574 1.00 72.12 O ATOM 0 H GLY A 20 -2.135 -10.212 -22.245 1.00 73.43 H new ATOM 0 HA2 GLY A 20 -1.886 -7.985 -22.887 1.00 23.33 H new ATOM 0 HA3 GLY A 20 -3.114 -8.170 -24.124 1.00 23.33 H new ATOM 155 N ARG A 21 -3.772 -8.206 -20.874 1.00 34.42 N ATOM 156 CA ARG A 21 -4.711 -7.727 -19.866 1.00 41.45 C ATOM 157 C ARG A 21 -3.976 -7.294 -18.601 1.00 50.21 C ATOM 158 O ARG A 21 -3.578 -8.126 -17.785 1.00 74.00 O ATOM 159 CB ARG A 21 -5.731 -8.815 -19.529 1.00 71.54 C ATOM 160 CG ARG A 21 -6.963 -8.294 -18.807 1.00 43.34 C ATOM 161 CD ARG A 21 -7.830 -7.446 -19.726 1.00 25.44 C ATOM 162 NE ARG A 21 -7.480 -6.030 -19.656 1.00 24.23 N ATOM 163 CZ ARG A 21 -7.993 -5.106 -20.460 1.00 45.10 C ATOM 164 NH1 ARG A 21 -8.874 -5.447 -21.390 1.00 42.21 N ATOM 165 NH2 ARG A 21 -7.624 -3.837 -20.335 1.00 34.25 N ATOM 0 H ARG A 21 -3.033 -8.807 -20.510 1.00 34.42 H new ATOM 0 HA ARG A 21 -5.235 -6.863 -20.275 1.00 41.45 H new ATOM 0 HB2 ARG A 21 -6.042 -9.308 -20.450 1.00 71.54 H new ATOM 0 HB3 ARG A 21 -5.250 -9.572 -18.909 1.00 71.54 H new ATOM 0 HG2 ARG A 21 -7.546 -9.133 -18.427 1.00 43.34 H new ATOM 0 HG3 ARG A 21 -6.657 -7.702 -17.944 1.00 43.34 H new ATOM 0 HD2 ARG A 21 -7.721 -7.796 -20.752 1.00 25.44 H new ATOM 0 HD3 ARG A 21 -8.878 -7.574 -19.456 1.00 25.44 H new ATOM 0 HE ARG A 21 -6.805 -5.735 -18.951 1.00 24.23 H new ATOM 0 HH11 ARG A 21 -9.159 -6.421 -21.489 1.00 42.21 H new ATOM 0 HH12 ARG A 21 -9.266 -4.735 -22.006 1.00 42.21 H new ATOM 0 HH21 ARG A 21 -6.946 -3.571 -19.621 1.00 34.25 H new ATOM 0 HH22 ARG A 21 -8.019 -3.128 -20.953 1.00 34.25 H new ATOM 179 N THR A 22 -3.798 -5.986 -18.444 1.00 51.32 N ATOM 180 CA THR A 22 -3.110 -5.442 -17.280 1.00 60.12 C ATOM 181 C THR A 22 -3.926 -5.656 -16.010 1.00 45.51 C ATOM 182 O THR A 22 -5.001 -5.078 -15.847 1.00 24.12 O ATOM 183 CB THR A 22 -2.826 -3.938 -17.447 1.00 43.54 C ATOM 184 OG1 THR A 22 -2.333 -3.676 -18.766 1.00 40.32 O ATOM 185 CG2 THR A 22 -1.812 -3.461 -16.418 1.00 14.50 C ATOM 0 H THR A 22 -4.121 -5.283 -19.109 1.00 51.32 H new ATOM 0 HA THR A 22 -2.163 -5.975 -17.195 1.00 60.12 H new ATOM 0 HB THR A 22 -3.759 -3.396 -17.293 1.00 43.54 H new ATOM 0 HG1 THR A 22 -2.156 -2.717 -18.865 1.00 40.32 H new ATOM 0 HG21 THR A 22 -1.627 -2.396 -16.556 1.00 14.50 H new ATOM 0 HG22 THR A 22 -2.202 -3.635 -15.415 1.00 14.50 H new ATOM 0 HG23 THR A 22 -0.879 -4.010 -16.545 1.00 14.50 H new ATOM 193 N TYR A 23 -3.408 -6.487 -15.113 1.00 62.21 N ATOM 194 CA TYR A 23 -4.089 -6.778 -13.857 1.00 55.04 C ATOM 195 C TYR A 23 -3.182 -6.489 -12.665 1.00 72.14 C ATOM 196 O TYR A 23 -1.957 -6.554 -12.773 1.00 34.54 O ATOM 197 CB TYR A 23 -4.543 -8.238 -13.825 1.00 61.53 C ATOM 198 CG TYR A 23 -3.402 -9.228 -13.894 1.00 71.42 C ATOM 199 CD1 TYR A 23 -2.645 -9.526 -12.767 1.00 55.53 C ATOM 200 CD2 TYR A 23 -3.080 -9.866 -15.086 1.00 50.40 C ATOM 201 CE1 TYR A 23 -1.602 -10.429 -12.825 1.00 43.24 C ATOM 202 CE2 TYR A 23 -2.039 -10.771 -15.153 1.00 71.22 C ATOM 203 CZ TYR A 23 -1.303 -11.049 -14.020 1.00 62.34 C ATOM 204 OH TYR A 23 -0.264 -11.950 -14.084 1.00 11.35 O ATOM 0 H TYR A 23 -2.518 -6.971 -15.232 1.00 62.21 H new ATOM 0 HA TYR A 23 -4.964 -6.131 -13.789 1.00 55.04 H new ATOM 0 HB2 TYR A 23 -5.111 -8.413 -12.911 1.00 61.53 H new ATOM 0 HB3 TYR A 23 -5.220 -8.418 -14.660 1.00 61.53 H new ATOM 0 HD1 TYR A 23 -2.877 -9.043 -11.829 1.00 55.53 H new ATOM 0 HD2 TYR A 23 -3.654 -9.650 -15.975 1.00 50.40 H new ATOM 0 HE1 TYR A 23 -1.024 -10.648 -11.940 1.00 43.24 H new ATOM 0 HE2 TYR A 23 -1.802 -11.258 -16.087 1.00 71.22 H new ATOM 0 HH TYR A 23 -0.187 -12.297 -14.997 1.00 11.35 H new ATOM 214 N TYR A 24 -3.793 -6.170 -11.530 1.00 23.24 N ATOM 215 CA TYR A 24 -3.042 -5.869 -10.317 1.00 24.34 C ATOM 216 C TYR A 24 -3.113 -7.031 -9.330 1.00 2.54 C ATOM 217 O TYR A 24 -4.173 -7.623 -9.125 1.00 42.35 O ATOM 218 CB TYR A 24 -3.579 -4.595 -9.662 1.00 24.41 C ATOM 219 CG TYR A 24 -3.638 -3.411 -10.600 1.00 75.34 C ATOM 220 CD1 TYR A 24 -4.694 -3.259 -11.491 1.00 50.21 C ATOM 221 CD2 TYR A 24 -2.639 -2.446 -10.597 1.00 54.12 C ATOM 222 CE1 TYR A 24 -4.753 -2.179 -12.351 1.00 22.01 C ATOM 223 CE2 TYR A 24 -2.691 -1.362 -11.452 1.00 63.23 C ATOM 224 CZ TYR A 24 -3.749 -1.233 -12.327 1.00 71.33 C ATOM 225 OH TYR A 24 -3.803 -0.156 -13.182 1.00 10.13 O ATOM 0 H TYR A 24 -4.806 -6.113 -11.424 1.00 23.24 H new ATOM 0 HA TYR A 24 -1.999 -5.715 -10.595 1.00 24.34 H new ATOM 0 HB2 TYR A 24 -4.578 -4.790 -9.273 1.00 24.41 H new ATOM 0 HB3 TYR A 24 -2.949 -4.341 -8.809 1.00 24.41 H new ATOM 0 HD1 TYR A 24 -5.482 -3.998 -11.511 1.00 50.21 H new ATOM 0 HD2 TYR A 24 -1.808 -2.545 -9.915 1.00 54.12 H new ATOM 0 HE1 TYR A 24 -5.580 -2.076 -13.038 1.00 22.01 H new ATOM 0 HE2 TYR A 24 -1.907 -0.619 -11.435 1.00 63.23 H new ATOM 0 HH TYR A 24 -3.021 0.416 -13.037 1.00 10.13 H new ATOM 235 N TYR A 25 -1.977 -7.350 -8.720 1.00 21.04 N ATOM 236 CA TYR A 25 -1.908 -8.441 -7.755 1.00 31.21 C ATOM 237 C TYR A 25 -1.273 -7.974 -6.449 1.00 21.32 C ATOM 238 O TYR A 25 -0.106 -7.586 -6.417 1.00 60.22 O ATOM 239 CB TYR A 25 -1.111 -9.611 -8.333 1.00 63.41 C ATOM 240 CG TYR A 25 -0.921 -10.754 -7.361 1.00 75.11 C ATOM 241 CD1 TYR A 25 0.129 -10.752 -6.452 1.00 32.14 C ATOM 242 CD2 TYR A 25 -1.794 -11.836 -7.352 1.00 0.52 C ATOM 243 CE1 TYR A 25 0.306 -11.794 -5.563 1.00 33.35 C ATOM 244 CE2 TYR A 25 -1.626 -12.882 -6.465 1.00 44.42 C ATOM 245 CZ TYR A 25 -0.574 -12.857 -5.573 1.00 11.41 C ATOM 246 OH TYR A 25 -0.402 -13.896 -4.688 1.00 30.12 O ATOM 0 H TYR A 25 -1.091 -6.869 -8.877 1.00 21.04 H new ATOM 0 HA TYR A 25 -2.925 -8.771 -7.545 1.00 31.21 H new ATOM 0 HB2 TYR A 25 -1.620 -9.982 -9.222 1.00 63.41 H new ATOM 0 HB3 TYR A 25 -0.133 -9.251 -8.653 1.00 63.41 H new ATOM 0 HD1 TYR A 25 0.819 -9.921 -6.440 1.00 32.14 H new ATOM 0 HD2 TYR A 25 -2.618 -11.859 -8.050 1.00 0.52 H new ATOM 0 HE1 TYR A 25 1.129 -11.777 -4.864 1.00 33.35 H new ATOM 0 HE2 TYR A 25 -2.314 -13.714 -6.470 1.00 44.42 H new ATOM 0 HH TYR A 25 -1.107 -14.563 -4.825 1.00 30.12 H new ATOM 256 N ASN A 26 -2.051 -8.016 -5.372 1.00 20.00 N ATOM 257 CA ASN A 26 -1.566 -7.598 -4.062 1.00 2.32 C ATOM 258 C ASN A 26 -0.718 -8.692 -3.421 1.00 21.12 C ATOM 259 O ASN A 26 -1.169 -9.826 -3.255 1.00 22.11 O ATOM 260 CB ASN A 26 -2.742 -7.247 -3.148 1.00 5.33 C ATOM 261 CG ASN A 26 -2.289 -6.710 -1.804 1.00 3.52 C ATOM 262 OD1 ASN A 26 -2.774 -7.137 -0.756 1.00 61.44 O ATOM 263 ND2 ASN A 26 -1.354 -5.767 -1.828 1.00 50.52 N ATOM 0 H ASN A 26 -3.020 -8.335 -5.381 1.00 20.00 H new ATOM 0 HA ASN A 26 -0.943 -6.714 -4.198 1.00 2.32 H new ATOM 0 HB2 ASN A 26 -3.372 -6.505 -3.639 1.00 5.33 H new ATOM 0 HB3 ASN A 26 -3.356 -8.134 -2.994 1.00 5.33 H new ATOM 0 HD21 ASN A 26 -1.010 -5.367 -0.955 1.00 50.52 H new ATOM 0 HD22 ASN A 26 -0.980 -5.442 -2.720 1.00 50.52 H new ATOM 270 N THR A 27 0.514 -8.345 -3.061 1.00 50.41 N ATOM 271 CA THR A 27 1.426 -9.296 -2.439 1.00 34.21 C ATOM 272 C THR A 27 1.152 -9.423 -0.945 1.00 4.15 C ATOM 273 O THR A 27 1.639 -10.346 -0.292 1.00 75.01 O ATOM 274 CB THR A 27 2.895 -8.885 -2.647 1.00 43.14 C ATOM 275 OG1 THR A 27 3.219 -7.777 -1.801 1.00 12.55 O ATOM 276 CG2 THR A 27 3.152 -8.512 -4.100 1.00 0.13 C ATOM 0 H THR A 27 0.903 -7.411 -3.190 1.00 50.41 H new ATOM 0 HA THR A 27 1.255 -10.259 -2.920 1.00 34.21 H new ATOM 0 HB THR A 27 3.527 -9.735 -2.389 1.00 43.14 H new ATOM 0 HG1 THR A 27 4.155 -7.523 -1.939 1.00 12.55 H new ATOM 0 HG21 THR A 27 4.196 -8.225 -4.223 1.00 0.13 H new ATOM 0 HG22 THR A 27 2.933 -9.367 -4.739 1.00 0.13 H new ATOM 0 HG23 THR A 27 2.511 -7.676 -4.380 1.00 0.13 H new ATOM 284 N GLU A 28 0.371 -8.490 -0.409 1.00 62.02 N ATOM 285 CA GLU A 28 0.034 -8.499 1.009 1.00 1.15 C ATOM 286 C GLU A 28 -1.082 -9.499 1.297 1.00 14.52 C ATOM 287 O GLU A 28 -1.050 -10.213 2.300 1.00 2.40 O ATOM 288 CB GLU A 28 -0.389 -7.101 1.465 1.00 43.53 C ATOM 289 CG GLU A 28 -0.135 -6.838 2.940 1.00 42.14 C ATOM 290 CD GLU A 28 -0.390 -5.394 3.327 1.00 21.45 C ATOM 291 OE1 GLU A 28 -1.151 -4.712 2.610 1.00 64.11 O ATOM 292 OE2 GLU A 28 0.172 -4.947 4.350 1.00 73.34 O ATOM 0 H GLU A 28 -0.040 -7.719 -0.935 1.00 62.02 H new ATOM 0 HA GLU A 28 0.922 -8.801 1.565 1.00 1.15 H new ATOM 0 HB2 GLU A 28 0.147 -6.358 0.875 1.00 43.53 H new ATOM 0 HB3 GLU A 28 -1.451 -6.967 1.258 1.00 43.53 H new ATOM 0 HG2 GLU A 28 -0.774 -7.489 3.537 1.00 42.14 H new ATOM 0 HG3 GLU A 28 0.896 -7.098 3.179 1.00 42.14 H new ATOM 299 N THR A 29 -2.072 -9.544 0.410 1.00 44.31 N ATOM 300 CA THR A 29 -3.199 -10.453 0.568 1.00 32.31 C ATOM 301 C THR A 29 -3.134 -11.591 -0.444 1.00 61.31 C ATOM 302 O THR A 29 -3.943 -12.518 -0.405 1.00 75.04 O ATOM 303 CB THR A 29 -4.542 -9.716 0.409 1.00 73.23 C ATOM 304 OG1 THR A 29 -4.715 -9.302 -0.951 1.00 75.00 O ATOM 305 CG2 THR A 29 -4.606 -8.504 1.325 1.00 13.15 C ATOM 0 H THR A 29 -2.115 -8.961 -0.426 1.00 44.31 H new ATOM 0 HA THR A 29 -3.135 -10.863 1.576 1.00 32.31 H new ATOM 0 HB THR A 29 -5.343 -10.402 0.685 1.00 73.23 H new ATOM 0 HG1 THR A 29 -4.192 -8.490 -1.115 1.00 75.00 H new ATOM 0 HG21 THR A 29 -5.564 -8.000 1.195 1.00 13.15 H new ATOM 0 HG22 THR A 29 -4.503 -8.825 2.361 1.00 13.15 H new ATOM 0 HG23 THR A 29 -3.797 -7.817 1.076 1.00 13.15 H new ATOM 313 N LYS A 30 -2.165 -11.516 -1.350 1.00 23.20 N ATOM 314 CA LYS A 30 -1.991 -12.541 -2.373 1.00 34.05 C ATOM 315 C LYS A 30 -3.232 -12.645 -3.254 1.00 61.30 C ATOM 316 O LYS A 30 -3.628 -13.739 -3.656 1.00 64.01 O ATOM 317 CB LYS A 30 -1.700 -13.895 -1.722 1.00 65.23 C ATOM 318 CG LYS A 30 -0.495 -13.879 -0.797 1.00 42.23 C ATOM 319 CD LYS A 30 0.796 -14.131 -1.558 1.00 50.44 C ATOM 320 CE LYS A 30 1.989 -14.220 -0.619 1.00 13.42 C ATOM 321 NZ LYS A 30 2.013 -15.509 0.126 1.00 11.23 N ATOM 0 H LYS A 30 -1.487 -10.755 -1.397 1.00 23.20 H new ATOM 0 HA LYS A 30 -1.145 -12.256 -2.999 1.00 34.05 H new ATOM 0 HB2 LYS A 30 -2.577 -14.213 -1.158 1.00 65.23 H new ATOM 0 HB3 LYS A 30 -1.538 -14.637 -2.504 1.00 65.23 H new ATOM 0 HG2 LYS A 30 -0.437 -12.916 -0.290 1.00 42.23 H new ATOM 0 HG3 LYS A 30 -0.618 -14.639 -0.025 1.00 42.23 H new ATOM 0 HD2 LYS A 30 0.709 -15.057 -2.127 1.00 50.44 H new ATOM 0 HD3 LYS A 30 0.958 -13.329 -2.278 1.00 50.44 H new ATOM 0 HE2 LYS A 30 2.911 -14.114 -1.191 1.00 13.42 H new ATOM 0 HE3 LYS A 30 1.957 -13.392 0.089 1.00 13.42 H new ATOM 0 HZ1 LYS A 30 2.868 -15.553 0.717 1.00 11.23 H new ATOM 0 HZ2 LYS A 30 1.170 -15.576 0.731 1.00 11.23 H new ATOM 0 HZ3 LYS A 30 2.018 -16.300 -0.549 1.00 11.23 H new ATOM 335 N GLN A 31 -3.839 -11.501 -3.551 1.00 33.01 N ATOM 336 CA GLN A 31 -5.034 -11.465 -4.386 1.00 32.23 C ATOM 337 C GLN A 31 -4.747 -10.780 -5.718 1.00 33.32 C ATOM 338 O GLN A 31 -3.705 -10.148 -5.890 1.00 54.11 O ATOM 339 CB GLN A 31 -6.168 -10.739 -3.659 1.00 61.32 C ATOM 340 CG GLN A 31 -6.629 -11.444 -2.394 1.00 33.21 C ATOM 341 CD GLN A 31 -7.010 -12.891 -2.638 1.00 24.34 C ATOM 342 OE1 GLN A 31 -7.819 -13.193 -3.515 1.00 62.23 O ATOM 343 NE2 GLN A 31 -6.426 -13.796 -1.860 1.00 34.01 N ATOM 0 H GLN A 31 -3.523 -10.587 -3.226 1.00 33.01 H new ATOM 0 HA GLN A 31 -5.339 -12.492 -4.585 1.00 32.23 H new ATOM 0 HB2 GLN A 31 -5.839 -9.732 -3.404 1.00 61.32 H new ATOM 0 HB3 GLN A 31 -7.015 -10.636 -4.337 1.00 61.32 H new ATOM 0 HG2 GLN A 31 -5.834 -11.402 -1.649 1.00 33.21 H new ATOM 0 HG3 GLN A 31 -7.485 -10.912 -1.978 1.00 33.21 H new ATOM 0 HE21 GLN A 31 -5.761 -13.501 -1.145 1.00 34.01 H new ATOM 0 HE22 GLN A 31 -6.643 -14.786 -1.978 1.00 34.01 H new ATOM 352 N SER A 32 -5.678 -10.911 -6.657 1.00 54.05 N ATOM 353 CA SER A 32 -5.523 -10.308 -7.976 1.00 75.11 C ATOM 354 C SER A 32 -6.836 -9.689 -8.448 1.00 4.32 C ATOM 355 O SER A 32 -7.918 -10.191 -8.144 1.00 72.12 O ATOM 356 CB SER A 32 -5.048 -11.354 -8.986 1.00 32.40 C ATOM 357 OG SER A 32 -6.138 -11.892 -9.714 1.00 74.51 O ATOM 0 H SER A 32 -6.547 -11.429 -6.529 1.00 54.05 H new ATOM 0 HA SER A 32 -4.775 -9.519 -7.902 1.00 75.11 H new ATOM 0 HB2 SER A 32 -4.335 -10.901 -9.675 1.00 32.40 H new ATOM 0 HB3 SER A 32 -4.524 -12.155 -8.465 1.00 32.40 H new ATOM 0 HG SER A 32 -5.808 -12.557 -10.354 1.00 74.51 H new ATOM 363 N THR A 33 -6.731 -8.593 -9.193 1.00 53.30 N ATOM 364 CA THR A 33 -7.908 -7.903 -9.706 1.00 42.35 C ATOM 365 C THR A 33 -7.617 -7.245 -11.051 1.00 21.53 C ATOM 366 O THR A 33 -6.471 -7.208 -11.498 1.00 42.54 O ATOM 367 CB THR A 33 -8.405 -6.829 -8.720 1.00 23.22 C ATOM 368 OG1 THR A 33 -9.674 -6.321 -9.147 1.00 23.33 O ATOM 369 CG2 THR A 33 -7.405 -5.687 -8.614 1.00 72.22 C ATOM 0 H THR A 33 -5.843 -8.164 -9.454 1.00 53.30 H new ATOM 0 HA THR A 33 -8.685 -8.657 -9.833 1.00 42.35 H new ATOM 0 HB THR A 33 -8.511 -7.290 -7.738 1.00 23.22 H new ATOM 0 HG1 THR A 33 -10.058 -5.762 -8.439 1.00 23.33 H new ATOM 0 HG21 THR A 33 -7.778 -4.941 -7.912 1.00 72.22 H new ATOM 0 HG22 THR A 33 -6.449 -6.072 -8.260 1.00 72.22 H new ATOM 0 HG23 THR A 33 -7.271 -5.228 -9.594 1.00 72.22 H new ATOM 377 N TRP A 34 -8.660 -6.729 -11.689 1.00 54.23 N ATOM 378 CA TRP A 34 -8.516 -6.072 -12.983 1.00 44.24 C ATOM 379 C TRP A 34 -8.518 -4.555 -12.827 1.00 71.23 C ATOM 380 O TRP A 34 -8.066 -3.831 -13.713 1.00 62.14 O ATOM 381 CB TRP A 34 -9.641 -6.502 -13.925 1.00 53.25 C ATOM 382 CG TRP A 34 -9.766 -7.989 -14.063 1.00 24.15 C ATOM 383 CD1 TRP A 34 -10.766 -8.777 -13.569 1.00 52.12 C ATOM 384 CD2 TRP A 34 -8.856 -8.867 -14.736 1.00 15.42 C ATOM 385 NE1 TRP A 34 -10.534 -10.091 -13.895 1.00 62.33 N ATOM 386 CE2 TRP A 34 -9.369 -10.173 -14.612 1.00 11.24 C ATOM 387 CE3 TRP A 34 -7.661 -8.676 -15.433 1.00 64.12 C ATOM 388 CZ2 TRP A 34 -8.725 -11.280 -15.158 1.00 54.21 C ATOM 389 CZ3 TRP A 34 -7.023 -9.776 -15.975 1.00 2.13 C ATOM 390 CH2 TRP A 34 -7.556 -11.064 -15.836 1.00 32.15 C ATOM 0 H TRP A 34 -9.615 -6.752 -11.332 1.00 54.23 H new ATOM 0 HA TRP A 34 -7.560 -6.373 -13.410 1.00 44.24 H new ATOM 0 HB2 TRP A 34 -10.585 -6.098 -13.560 1.00 53.25 H new ATOM 0 HB3 TRP A 34 -9.467 -6.067 -14.909 1.00 53.25 H new ATOM 0 HD1 TRP A 34 -11.615 -8.419 -13.005 1.00 52.12 H new ATOM 0 HE1 TRP A 34 -11.132 -10.878 -13.644 1.00 62.33 H new ATOM 0 HE3 TRP A 34 -7.243 -7.687 -15.547 1.00 64.12 H new ATOM 0 HZ2 TRP A 34 -9.133 -12.274 -15.050 1.00 54.21 H new ATOM 0 HZ3 TRP A 34 -6.098 -9.640 -16.515 1.00 2.13 H new ATOM 0 HH2 TRP A 34 -7.034 -11.903 -16.272 1.00 32.15 H new ATOM 401 N GLU A 35 -9.030 -4.082 -11.695 1.00 41.24 N ATOM 402 CA GLU A 35 -9.091 -2.650 -11.425 1.00 62.14 C ATOM 403 C GLU A 35 -7.969 -2.226 -10.481 1.00 73.33 C ATOM 404 O GLU A 35 -7.615 -2.954 -9.553 1.00 42.24 O ATOM 405 CB GLU A 35 -10.447 -2.280 -10.822 1.00 54.43 C ATOM 406 CG GLU A 35 -10.659 -2.825 -9.420 1.00 13.41 C ATOM 407 CD GLU A 35 -12.126 -2.996 -9.076 1.00 12.20 C ATOM 408 OE1 GLU A 35 -12.872 -1.996 -9.140 1.00 62.32 O ATOM 409 OE2 GLU A 35 -12.528 -4.130 -8.743 1.00 32.42 O ATOM 0 H GLU A 35 -9.408 -4.669 -10.951 1.00 41.24 H new ATOM 0 HA GLU A 35 -8.966 -2.122 -12.370 1.00 62.14 H new ATOM 0 HB2 GLU A 35 -10.541 -1.194 -10.799 1.00 54.43 H new ATOM 0 HB3 GLU A 35 -11.238 -2.654 -11.472 1.00 54.43 H new ATOM 0 HG2 GLU A 35 -10.154 -3.786 -9.328 1.00 13.41 H new ATOM 0 HG3 GLU A 35 -10.197 -2.151 -8.699 1.00 13.41 H new ATOM 416 N LYS A 36 -7.414 -1.044 -10.725 1.00 62.21 N ATOM 417 CA LYS A 36 -6.333 -0.521 -9.898 1.00 40.01 C ATOM 418 C LYS A 36 -6.717 -0.545 -8.422 1.00 40.30 C ATOM 419 O LYS A 36 -7.894 -0.516 -8.061 1.00 42.15 O ATOM 420 CB LYS A 36 -5.984 0.907 -10.322 1.00 52.43 C ATOM 421 CG LYS A 36 -7.181 1.842 -10.355 1.00 32.21 C ATOM 422 CD LYS A 36 -6.888 3.096 -11.161 1.00 71.35 C ATOM 423 CE LYS A 36 -7.929 4.176 -10.910 1.00 60.13 C ATOM 424 NZ LYS A 36 -8.213 4.969 -12.138 1.00 71.35 N ATOM 0 H LYS A 36 -7.695 -0.430 -11.489 1.00 62.21 H new ATOM 0 HA LYS A 36 -5.460 -1.159 -10.039 1.00 40.01 H new ATOM 0 HB2 LYS A 36 -5.239 1.309 -9.636 1.00 52.43 H new ATOM 0 HB3 LYS A 36 -5.526 0.882 -11.311 1.00 52.43 H new ATOM 0 HG2 LYS A 36 -8.037 1.323 -10.786 1.00 32.21 H new ATOM 0 HG3 LYS A 36 -7.456 2.119 -9.337 1.00 32.21 H new ATOM 0 HD2 LYS A 36 -5.900 3.474 -10.901 1.00 71.35 H new ATOM 0 HD3 LYS A 36 -6.866 2.850 -12.223 1.00 71.35 H new ATOM 0 HE2 LYS A 36 -8.851 3.716 -10.554 1.00 60.13 H new ATOM 0 HE3 LYS A 36 -7.579 4.841 -10.121 1.00 60.13 H new ATOM 0 HZ1 LYS A 36 -8.927 5.694 -11.925 1.00 71.35 H new ATOM 0 HZ2 LYS A 36 -7.339 5.429 -12.464 1.00 71.35 H new ATOM 0 HZ3 LYS A 36 -8.571 4.338 -12.883 1.00 71.35 H new ATOM 438 N PRO A 37 -5.702 -0.597 -7.546 1.00 52.14 N ATOM 439 CA PRO A 37 -5.909 -0.623 -6.095 1.00 72.45 C ATOM 440 C PRO A 37 -6.432 0.705 -5.560 1.00 43.31 C ATOM 441 O PRO A 37 -6.986 0.768 -4.463 1.00 2.45 O ATOM 442 CB PRO A 37 -4.511 -0.910 -5.543 1.00 2.22 C ATOM 443 CG PRO A 37 -3.579 -0.408 -6.592 1.00 30.35 C ATOM 444 CD PRO A 37 -4.275 -0.634 -7.906 1.00 4.45 C ATOM 0 HA PRO A 37 -6.657 -1.360 -5.803 1.00 72.45 H new ATOM 0 HB2 PRO A 37 -4.348 -0.401 -4.593 1.00 2.22 H new ATOM 0 HB3 PRO A 37 -4.367 -1.975 -5.363 1.00 2.22 H new ATOM 0 HG2 PRO A 37 -3.358 0.649 -6.444 1.00 30.35 H new ATOM 0 HG3 PRO A 37 -2.629 -0.941 -6.557 1.00 30.35 H new ATOM 0 HD2 PRO A 37 -4.023 0.139 -8.632 1.00 4.45 H new ATOM 0 HD3 PRO A 37 -3.997 -1.590 -8.349 1.00 4.45 H new ATOM 452 N ASP A 38 -6.252 1.764 -6.342 1.00 12.33 N ATOM 453 CA ASP A 38 -6.707 3.092 -5.946 1.00 52.35 C ATOM 454 C ASP A 38 -8.231 3.158 -5.917 1.00 50.12 C ATOM 455 O ASP A 38 -8.819 3.757 -5.017 1.00 11.42 O ATOM 456 CB ASP A 38 -6.157 4.150 -6.905 1.00 70.51 C ATOM 457 CG ASP A 38 -4.770 4.621 -6.513 1.00 75.11 C ATOM 458 OD1 ASP A 38 -3.839 3.789 -6.512 1.00 43.13 O ATOM 459 OD2 ASP A 38 -4.617 5.822 -6.208 1.00 22.11 O ATOM 0 H ASP A 38 -5.795 1.729 -7.253 1.00 12.33 H new ATOM 0 HA ASP A 38 -6.333 3.293 -4.942 1.00 52.35 H new ATOM 0 HB2 ASP A 38 -6.127 3.740 -7.915 1.00 70.51 H new ATOM 0 HB3 ASP A 38 -6.835 5.003 -6.927 1.00 70.51 H new ATOM 464 N ASP A 39 -8.864 2.539 -6.908 1.00 1.52 N ATOM 465 CA ASP A 39 -10.319 2.528 -6.996 1.00 35.42 C ATOM 466 C ASP A 39 -10.887 1.224 -6.442 1.00 42.31 C ATOM 467 O ASP A 39 -11.841 1.233 -5.663 1.00 70.42 O ATOM 468 CB ASP A 39 -10.766 2.717 -8.447 1.00 25.15 C ATOM 469 CG ASP A 39 -10.779 4.175 -8.862 1.00 72.35 C ATOM 470 OD1 ASP A 39 -9.792 4.883 -8.574 1.00 33.13 O ATOM 471 OD2 ASP A 39 -11.777 4.608 -9.476 1.00 73.30 O ATOM 0 H ASP A 39 -8.392 2.039 -7.661 1.00 1.52 H new ATOM 0 HA ASP A 39 -10.700 3.354 -6.396 1.00 35.42 H new ATOM 0 HB2 ASP A 39 -10.099 2.161 -9.105 1.00 25.15 H new ATOM 0 HB3 ASP A 39 -11.764 2.297 -8.575 1.00 25.15 H new TER 476 ASP A 39