USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 0 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 70 ASN : amide:sc= 1.41 K(o=3.4,f=-6.4!) USER MOD Set 1.2: A 72 THR OG1 : rot 6:sc= 2.02 USER MOD Set 2.1: A 66 LYS NZ :NH3+ -174:sc= 2.41 (180deg=1.16) USER MOD Set 2.2: A 68 ASN : amide:sc= 1.05 K(o=3.5,f=-5.8) USER MOD Set 3.1: A 54 ASN : amide:sc= -3.08! K(o=-4.8!,f=-5.8) USER MOD Set 3.2: A 56 GLN : amide:sc= -1.71 K(o=-4.8,f=-14!) USER MOD Set 4.1: A 27 TYR OH : rot -119:sc= 1.04 USER MOD Set 4.2: A 55 LYS NZ :NH3+ 138:sc= 2.24 (180deg=0.0802) USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.608! (180deg=-0.861!) USER MOD Single : A 7 SER OG : rot 69:sc= 1.25 USER MOD Single : A 23 SER OG : rot 180:sc= -0.235 USER MOD Single : A 26 SER OG : rot 180:sc= -0.476 USER MOD Single : A 29 LYS NZ :NH3+ 141:sc= 0.734 (180deg=-0.998!) USER MOD Single : A 33 LYS NZ :NH3+ -178:sc= 2.11 (180deg=1.99) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.348 K(o=0.35,f=-5.3!) USER MOD Single : A 49 HIS : no HE2:sc= -1.47! C(o=-1.5!,f=-7.7!) USER MOD Single : A 53 ASN :FLIP amide:sc=-0.00174 F(o=-1,f=-0.0017) USER MOD Single : A 61 ASN : amide:sc= -1.01 X(o=-1,f=-0.84) USER MOD Single : A 64 THR OG1 : rot 87:sc= 0.404 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.457 0.550 -3.763 1.00 32.04 N ATOM 2 CA GLY A 1 3.002 0.266 -3.848 1.00 72.22 C ATOM 3 C GLY A 1 2.682 -0.919 -4.760 1.00 32.13 C ATOM 4 O GLY A 1 1.558 -1.059 -5.251 1.00 14.34 O ATOM 0 H1 GLY A 1 4.728 0.679 -2.767 1.00 32.04 H new ATOM 0 H2 GLY A 1 4.990 -0.247 -4.166 1.00 32.04 H new ATOM 0 H3 GLY A 1 4.673 1.416 -4.296 1.00 32.04 H new ATOM 0 HA2 GLY A 1 2.617 0.064 -2.849 1.00 72.22 H new ATOM 0 HA3 GLY A 1 2.484 1.152 -4.216 1.00 72.22 H new ATOM 5 N CYS A 2 3.648 -1.760 -4.967 1.00 44.21 N ATOM 6 CA CYS A 2 3.557 -2.904 -5.814 1.00 22.11 C ATOM 7 C CYS A 2 3.108 -4.107 -4.978 1.00 4.22 C ATOM 8 O CYS A 2 3.909 -4.907 -4.510 1.00 70.13 O ATOM 9 CB CYS A 2 4.916 -3.171 -6.484 1.00 42.43 C ATOM 10 SG CYS A 2 5.468 -1.967 -7.792 1.00 22.03 S ATOM 0 H CYS A 2 4.563 -1.661 -4.528 1.00 44.21 H new ATOM 0 HA CYS A 2 2.825 -2.729 -6.602 1.00 22.11 H new ATOM 0 HB2 CYS A 2 5.678 -3.197 -5.705 1.00 42.43 H new ATOM 0 HB3 CYS A 2 4.883 -4.165 -6.931 1.00 42.43 H new ATOM 11 N PHE A 3 1.819 -4.182 -4.763 1.00 75.24 N ATOM 12 CA PHE A 3 1.236 -5.145 -3.848 1.00 54.22 C ATOM 13 C PHE A 3 1.048 -6.579 -4.371 1.00 54.34 C ATOM 14 O PHE A 3 1.097 -7.517 -3.588 1.00 44.24 O ATOM 15 CB PHE A 3 -0.059 -4.599 -3.216 1.00 23.14 C ATOM 16 CG PHE A 3 -1.067 -4.115 -4.226 1.00 50.10 C ATOM 17 CD1 PHE A 3 -1.947 -5.003 -4.821 1.00 44.52 C ATOM 18 CD2 PHE A 3 -1.153 -2.775 -4.559 1.00 20.11 C ATOM 19 CE1 PHE A 3 -2.889 -4.563 -5.720 1.00 62.51 C ATOM 20 CE2 PHE A 3 -2.093 -2.333 -5.463 1.00 32.21 C ATOM 21 CZ PHE A 3 -2.963 -3.228 -6.040 1.00 24.30 C ATOM 0 H PHE A 3 1.136 -3.576 -5.218 1.00 75.24 H new ATOM 0 HA PHE A 3 2.002 -5.262 -3.082 1.00 54.22 H new ATOM 0 HB2 PHE A 3 -0.514 -5.381 -2.607 1.00 23.14 H new ATOM 0 HB3 PHE A 3 0.193 -3.778 -2.544 1.00 23.14 H new ATOM 0 HD1 PHE A 3 -1.893 -6.053 -4.576 1.00 44.52 H new ATOM 0 HD2 PHE A 3 -0.475 -2.067 -4.105 1.00 20.11 H new ATOM 0 HE1 PHE A 3 -3.571 -5.266 -6.175 1.00 62.51 H new ATOM 0 HE2 PHE A 3 -2.147 -1.285 -5.718 1.00 32.21 H new ATOM 0 HZ PHE A 3 -3.705 -2.882 -6.745 1.00 24.30 H new ATOM 22 N GLU A 4 0.852 -6.753 -5.659 1.00 62.03 N ATOM 23 CA GLU A 4 0.490 -8.074 -6.195 1.00 22.33 C ATOM 24 C GLU A 4 1.567 -9.151 -6.030 1.00 15.50 C ATOM 25 O GLU A 4 1.243 -10.266 -5.620 1.00 23.24 O ATOM 26 CB GLU A 4 -0.035 -7.972 -7.613 1.00 45.24 C ATOM 27 CG GLU A 4 -1.312 -7.145 -7.689 1.00 31.45 C ATOM 28 CD GLU A 4 -1.698 -6.721 -9.082 1.00 74.20 C ATOM 29 OE1 GLU A 4 -1.170 -5.711 -9.564 1.00 20.32 O ATOM 30 OE2 GLU A 4 -2.568 -7.324 -9.694 1.00 20.13 O ATOM 0 H GLU A 4 0.933 -6.015 -6.358 1.00 62.03 H new ATOM 0 HA GLU A 4 -0.327 -8.430 -5.567 1.00 22.33 H new ATOM 0 HB2 GLU A 4 0.727 -7.523 -8.250 1.00 45.24 H new ATOM 0 HB3 GLU A 4 -0.227 -8.972 -8.002 1.00 45.24 H new ATOM 0 HG2 GLU A 4 -2.130 -7.722 -7.258 1.00 31.45 H new ATOM 0 HG3 GLU A 4 -1.191 -6.255 -7.072 1.00 31.45 H new ATOM 31 N ASP A 5 2.844 -8.848 -6.289 1.00 60.21 N ATOM 32 CA ASP A 5 3.844 -9.907 -6.068 1.00 50.01 C ATOM 33 C ASP A 5 4.184 -9.974 -4.592 1.00 42.13 C ATOM 34 O ASP A 5 4.463 -11.018 -4.065 1.00 43.30 O ATOM 35 CB ASP A 5 5.096 -9.805 -6.937 1.00 41.50 C ATOM 36 CG ASP A 5 5.858 -11.138 -6.979 1.00 62.25 C ATOM 37 OD1 ASP A 5 5.533 -11.982 -7.874 1.00 14.53 O ATOM 38 OD2 ASP A 5 6.725 -11.381 -6.123 1.00 30.21 O ATOM 0 H ASP A 5 3.195 -7.952 -6.626 1.00 60.21 H new ATOM 0 HA ASP A 5 3.384 -10.842 -6.389 1.00 50.01 H new ATOM 0 HB2 ASP A 5 4.816 -9.512 -7.949 1.00 41.50 H new ATOM 0 HB3 ASP A 5 5.748 -9.023 -6.548 1.00 41.50 H new ATOM 39 N TRP A 6 4.093 -8.836 -3.909 1.00 53.15 N ATOM 40 CA TRP A 6 4.166 -8.798 -2.439 1.00 0.14 C ATOM 41 C TRP A 6 3.108 -9.768 -1.793 1.00 63.44 C ATOM 42 O TRP A 6 3.288 -10.281 -0.691 1.00 35.15 O ATOM 43 CB TRP A 6 3.996 -7.328 -1.982 1.00 3.43 C ATOM 44 CG TRP A 6 3.558 -7.108 -0.557 1.00 41.33 C ATOM 45 CD1 TRP A 6 2.366 -6.576 -0.155 1.00 44.05 C ATOM 46 CD2 TRP A 6 4.280 -7.416 0.643 1.00 45.23 C ATOM 47 NE1 TRP A 6 2.312 -6.518 1.211 1.00 14.41 N ATOM 48 CE2 TRP A 6 3.470 -7.031 1.728 1.00 52.45 C ATOM 49 CE3 TRP A 6 5.527 -7.974 0.904 1.00 20.43 C ATOM 50 CZ2 TRP A 6 3.872 -7.187 3.052 1.00 75.51 C ATOM 51 CZ3 TRP A 6 5.926 -8.133 2.217 1.00 54.43 C ATOM 52 CH2 TRP A 6 5.102 -7.739 3.276 1.00 73.05 C ATOM 0 H TRP A 6 3.968 -7.922 -4.345 1.00 53.15 H new ATOM 0 HA TRP A 6 5.137 -9.157 -2.097 1.00 0.14 H new ATOM 0 HB2 TRP A 6 4.946 -6.814 -2.129 1.00 3.43 H new ATOM 0 HB3 TRP A 6 3.270 -6.849 -2.639 1.00 3.43 H new ATOM 0 HD1 TRP A 6 1.580 -6.249 -0.819 1.00 44.05 H new ATOM 0 HE1 TRP A 6 1.533 -6.151 1.757 1.00 14.41 H new ATOM 0 HE3 TRP A 6 6.173 -8.278 0.093 1.00 20.43 H new ATOM 0 HZ2 TRP A 6 3.236 -6.883 3.871 1.00 75.51 H new ATOM 0 HZ3 TRP A 6 6.891 -8.569 2.429 1.00 54.43 H new ATOM 0 HH2 TRP A 6 5.445 -7.874 4.291 1.00 73.05 H new ATOM 53 N SER A 7 2.053 -10.045 -2.528 1.00 35.45 N ATOM 54 CA SER A 7 1.019 -10.943 -2.083 1.00 73.15 C ATOM 55 C SER A 7 1.393 -12.426 -2.269 1.00 63.41 C ATOM 56 O SER A 7 0.705 -13.296 -1.736 1.00 44.13 O ATOM 57 CB SER A 7 -0.288 -10.651 -2.771 1.00 14.43 C ATOM 58 OG SER A 7 -0.686 -9.305 -2.563 1.00 43.33 O ATOM 0 H SER A 7 1.891 -9.650 -3.454 1.00 35.45 H new ATOM 0 HA SER A 7 0.907 -10.768 -1.013 1.00 73.15 H new ATOM 0 HB2 SER A 7 -0.191 -10.844 -3.839 1.00 14.43 H new ATOM 0 HB3 SER A 7 -1.059 -11.324 -2.395 1.00 14.43 H new ATOM 0 HG SER A 7 -0.075 -8.706 -3.041 1.00 43.33 H new ATOM 59 N ARG A 8 2.435 -12.722 -3.072 1.00 31.44 N ATOM 60 CA ARG A 8 2.861 -14.130 -3.333 1.00 13.43 C ATOM 61 C ARG A 8 3.198 -14.818 -2.045 1.00 12.40 C ATOM 62 O ARG A 8 2.920 -15.995 -1.862 1.00 22.34 O ATOM 63 CB ARG A 8 4.124 -14.193 -4.154 1.00 2.05 C ATOM 64 CG ARG A 8 4.086 -13.552 -5.494 1.00 75.42 C ATOM 65 CD ARG A 8 3.200 -14.237 -6.483 1.00 30.13 C ATOM 66 NE ARG A 8 3.485 -13.721 -7.814 1.00 64.35 N ATOM 67 CZ ARG A 8 2.857 -14.047 -8.922 1.00 12.00 C ATOM 68 NH1 ARG A 8 1.718 -14.734 -8.878 1.00 51.04 N ATOM 69 NH2 ARG A 8 3.339 -13.669 -10.075 1.00 50.32 N ATOM 0 H ARG A 8 2.998 -12.019 -3.551 1.00 31.44 H new ATOM 0 HA ARG A 8 2.030 -14.602 -3.857 1.00 13.43 H new ATOM 0 HB2 ARG A 8 4.926 -13.730 -3.579 1.00 2.05 H new ATOM 0 HB3 ARG A 8 4.391 -15.241 -4.287 1.00 2.05 H new ATOM 0 HG2 ARG A 8 3.753 -12.520 -5.380 1.00 75.42 H new ATOM 0 HG3 ARG A 8 5.099 -13.517 -5.895 1.00 75.42 H new ATOM 0 HD2 ARG A 8 3.366 -15.314 -6.454 1.00 30.13 H new ATOM 0 HD3 ARG A 8 2.153 -14.068 -6.230 1.00 30.13 H new ATOM 0 HE ARG A 8 4.243 -13.043 -7.894 1.00 64.35 H new ATOM 0 HH11 ARG A 8 1.325 -15.012 -7.979 1.00 51.04 H new ATOM 0 HH12 ARG A 8 1.238 -14.982 -9.743 1.00 51.04 H new ATOM 0 HH21 ARG A 8 4.200 -13.123 -10.114 1.00 50.32 H new ATOM 0 HH22 ARG A 8 2.855 -13.920 -10.937 1.00 50.32 H new ATOM 70 N CYS A 9 3.808 -14.062 -1.163 1.00 42.35 N ATOM 71 CA CYS A 9 4.272 -14.557 0.105 1.00 22.10 C ATOM 72 C CYS A 9 3.101 -14.763 1.079 1.00 42.12 C ATOM 73 O CYS A 9 3.281 -15.253 2.194 1.00 35.31 O ATOM 74 CB CYS A 9 5.332 -13.601 0.660 1.00 44.45 C ATOM 75 SG CYS A 9 6.701 -13.259 -0.534 1.00 22.50 S ATOM 0 H CYS A 9 3.997 -13.071 -1.312 1.00 42.35 H new ATOM 0 HA CYS A 9 4.732 -15.536 -0.029 1.00 22.10 H new ATOM 0 HB2 CYS A 9 4.855 -12.660 0.935 1.00 44.45 H new ATOM 0 HB3 CYS A 9 5.752 -14.024 1.572 1.00 44.45 H new ATOM 144 N TRP A 21 7.969 -11.235 -12.525 1.00 52.30 N ATOM 145 CA TRP A 21 7.742 -11.645 -11.186 1.00 25.24 C ATOM 146 C TRP A 21 6.951 -12.929 -11.158 1.00 42.22 C ATOM 147 O TRP A 21 5.732 -12.924 -11.283 1.00 11.13 O ATOM 148 CB TRP A 21 7.090 -10.534 -10.355 1.00 65.32 C ATOM 149 CG TRP A 21 6.172 -9.638 -11.102 1.00 60.21 C ATOM 150 CD1 TRP A 21 6.548 -8.583 -11.863 1.00 15.54 C ATOM 151 CD2 TRP A 21 4.742 -9.672 -11.123 1.00 53.44 C ATOM 152 NE1 TRP A 21 5.465 -7.955 -12.355 1.00 14.13 N ATOM 153 CE2 TRP A 21 4.324 -8.608 -11.928 1.00 13.01 C ATOM 154 CE3 TRP A 21 3.780 -10.500 -10.546 1.00 3.12 C ATOM 155 CZ2 TRP A 21 2.974 -8.345 -12.170 1.00 3.02 C ATOM 156 CZ3 TRP A 21 2.449 -10.243 -10.786 1.00 11.23 C ATOM 157 CH2 TRP A 21 2.056 -9.175 -11.593 1.00 31.34 C ATOM 0 HA TRP A 21 8.706 -11.843 -10.718 1.00 25.24 H new ATOM 0 HB2 TRP A 21 6.536 -10.993 -9.536 1.00 65.32 H new ATOM 0 HB3 TRP A 21 7.878 -9.928 -9.907 1.00 65.32 H new ATOM 0 HD1 TRP A 21 7.570 -8.288 -12.048 1.00 15.54 H new ATOM 0 HE1 TRP A 21 5.483 -7.127 -12.950 1.00 14.13 H new ATOM 0 HE3 TRP A 21 4.074 -11.330 -9.921 1.00 3.12 H new ATOM 0 HZ2 TRP A 21 2.667 -7.516 -12.790 1.00 3.02 H new ATOM 0 HZ3 TRP A 21 1.697 -10.878 -10.342 1.00 11.23 H new ATOM 0 HH2 TRP A 21 1.004 -9.001 -11.765 1.00 31.34 H new ATOM 158 N ARG A 22 7.672 -14.046 -11.130 1.00 1.42 N ATOM 159 CA ARG A 22 7.054 -15.378 -11.049 1.00 4.20 C ATOM 160 C ARG A 22 6.427 -15.587 -9.729 1.00 0.34 C ATOM 161 O ARG A 22 5.382 -16.204 -9.590 1.00 22.23 O ATOM 162 CB ARG A 22 8.064 -16.480 -11.370 1.00 52.41 C ATOM 163 CG ARG A 22 8.241 -16.705 -12.856 1.00 23.13 C ATOM 164 CD ARG A 22 6.936 -17.213 -13.444 1.00 71.33 C ATOM 165 NE ARG A 22 6.996 -17.465 -14.872 1.00 20.31 N ATOM 166 CZ ARG A 22 6.133 -18.250 -15.525 1.00 31.31 C ATOM 167 NH1 ARG A 22 5.240 -18.990 -14.836 1.00 53.33 N ATOM 168 NH2 ARG A 22 6.176 -18.319 -16.854 1.00 41.31 N ATOM 0 H ARG A 22 8.691 -14.061 -11.162 1.00 1.42 H new ATOM 0 HA ARG A 22 6.268 -15.430 -11.803 1.00 4.20 H new ATOM 0 HB2 ARG A 22 9.027 -16.222 -10.930 1.00 52.41 H new ATOM 0 HB3 ARG A 22 7.739 -17.410 -10.903 1.00 52.41 H new ATOM 0 HG2 ARG A 22 8.536 -15.776 -13.344 1.00 23.13 H new ATOM 0 HG3 ARG A 22 9.039 -17.426 -13.034 1.00 23.13 H new ATOM 0 HD2 ARG A 22 6.652 -18.133 -12.934 1.00 71.33 H new ATOM 0 HD3 ARG A 22 6.151 -16.484 -13.246 1.00 71.33 H new ATOM 0 HE ARG A 22 7.739 -17.017 -15.408 1.00 20.31 H new ATOM 0 HH11 ARG A 22 5.223 -18.951 -13.817 1.00 53.33 H new ATOM 0 HH12 ARG A 22 4.582 -19.589 -15.334 1.00 53.33 H new ATOM 0 HH21 ARG A 22 6.866 -17.774 -17.371 1.00 41.31 H new ATOM 0 HH22 ARG A 22 5.519 -18.917 -17.355 1.00 41.31 H new ATOM 169 N SER A 23 7.090 -15.037 -8.835 1.00 55.53 N ATOM 170 CA SER A 23 6.889 -14.979 -7.464 1.00 73.12 C ATOM 171 C SER A 23 8.255 -14.705 -7.072 1.00 70.03 C ATOM 172 O SER A 23 9.179 -15.031 -7.857 1.00 32.53 O ATOM 173 CB SER A 23 6.476 -16.315 -6.843 1.00 74.41 C ATOM 174 OG SER A 23 6.271 -16.217 -5.439 1.00 22.10 O ATOM 0 H SER A 23 7.936 -14.526 -9.086 1.00 55.53 H new ATOM 0 HA SER A 23 6.104 -14.284 -7.165 1.00 73.12 H new ATOM 0 HB2 SER A 23 5.560 -16.666 -7.318 1.00 74.41 H new ATOM 0 HB3 SER A 23 7.246 -17.060 -7.044 1.00 74.41 H new ATOM 0 HG SER A 23 6.007 -17.092 -5.085 1.00 22.10 H new ATOM 175 N CYS A 24 8.450 -14.160 -5.983 1.00 5.31 N ATOM 176 CA CYS A 24 9.784 -13.905 -5.583 1.00 72.42 C ATOM 177 C CYS A 24 10.425 -15.219 -5.191 1.00 4.22 C ATOM 178 O CYS A 24 11.591 -15.489 -5.495 1.00 2.10 O ATOM 179 CB CYS A 24 9.852 -12.904 -4.464 1.00 72.23 C ATOM 180 SG CYS A 24 11.542 -12.462 -4.041 1.00 64.31 S ATOM 0 H CYS A 24 7.725 -13.868 -5.327 1.00 5.31 H new ATOM 0 HA CYS A 24 10.331 -13.463 -6.416 1.00 72.42 H new ATOM 0 HB2 CYS A 24 9.305 -12.006 -4.750 1.00 72.23 H new ATOM 0 HB3 CYS A 24 9.355 -13.313 -3.584 1.00 72.23 H new ATOM 181 N ASP A 25 9.620 -16.086 -4.611 1.00 20.02 N ATOM 182 CA ASP A 25 10.098 -17.362 -4.172 1.00 21.24 C ATOM 183 C ASP A 25 10.474 -18.234 -5.355 1.00 74.14 C ATOM 184 O ASP A 25 11.573 -18.786 -5.406 1.00 11.34 O ATOM 185 CB ASP A 25 9.087 -18.056 -3.288 1.00 30.51 C ATOM 186 CG ASP A 25 9.681 -19.290 -2.703 1.00 14.21 C ATOM 187 OD1 ASP A 25 10.577 -19.169 -1.848 1.00 54.20 O ATOM 188 OD2 ASP A 25 9.318 -20.392 -3.099 1.00 21.42 O ATOM 0 H ASP A 25 8.629 -15.920 -4.436 1.00 20.02 H new ATOM 0 HA ASP A 25 10.995 -17.193 -3.576 1.00 21.24 H new ATOM 0 HB2 ASP A 25 8.767 -17.384 -2.492 1.00 30.51 H new ATOM 0 HB3 ASP A 25 8.199 -18.310 -3.867 1.00 30.51 H new ATOM 189 N SER A 26 9.575 -18.309 -6.328 1.00 24.14 N ATOM 190 CA SER A 26 9.808 -19.069 -7.538 1.00 14.32 C ATOM 191 C SER A 26 11.040 -18.515 -8.276 1.00 42.32 C ATOM 192 O SER A 26 11.972 -19.263 -8.585 1.00 32.03 O ATOM 193 CB SER A 26 8.568 -18.993 -8.410 1.00 75.03 C ATOM 194 OG SER A 26 7.414 -19.311 -7.646 1.00 22.32 O ATOM 0 H SER A 26 8.668 -17.844 -6.296 1.00 24.14 H new ATOM 0 HA SER A 26 10.006 -20.113 -7.294 1.00 14.32 H new ATOM 0 HB2 SER A 26 8.471 -17.992 -8.831 1.00 75.03 H new ATOM 0 HB3 SER A 26 8.660 -19.684 -9.248 1.00 75.03 H new ATOM 0 HG SER A 26 6.619 -19.258 -8.217 1.00 22.32 H new ATOM 195 N TYR A 27 11.035 -17.200 -8.547 1.00 71.32 N ATOM 196 CA TYR A 27 12.197 -16.511 -9.137 1.00 61.43 C ATOM 197 C TYR A 27 13.524 -16.831 -8.422 1.00 25.25 C ATOM 198 O TYR A 27 14.471 -17.291 -9.070 1.00 34.23 O ATOM 199 CB TYR A 27 11.945 -15.026 -9.101 1.00 40.10 C ATOM 200 CG TYR A 27 13.050 -14.146 -9.666 1.00 74.44 C ATOM 201 CD1 TYR A 27 13.386 -14.223 -11.006 1.00 73.04 C ATOM 202 CD2 TYR A 27 13.745 -13.246 -8.872 1.00 2.44 C ATOM 203 CE1 TYR A 27 14.373 -13.438 -11.543 1.00 44.22 C ATOM 204 CE2 TYR A 27 14.743 -12.449 -9.405 1.00 20.23 C ATOM 205 CZ TYR A 27 15.050 -12.551 -10.741 1.00 1.22 C ATOM 206 OH TYR A 27 16.039 -11.747 -11.293 1.00 52.10 O ATOM 0 H TYR A 27 10.237 -16.590 -8.367 1.00 71.32 H new ATOM 0 HA TYR A 27 12.306 -16.869 -10.161 1.00 61.43 H new ATOM 0 HB2 TYR A 27 11.027 -14.820 -9.652 1.00 40.10 H new ATOM 0 HB3 TYR A 27 11.768 -14.733 -8.066 1.00 40.10 H new ATOM 0 HD1 TYR A 27 12.859 -14.917 -11.643 1.00 73.04 H new ATOM 0 HD2 TYR A 27 13.504 -13.166 -7.822 1.00 2.44 H new ATOM 0 HE1 TYR A 27 14.618 -13.516 -12.592 1.00 44.22 H new ATOM 0 HE2 TYR A 27 15.277 -11.752 -8.776 1.00 20.23 H new ATOM 0 HH TYR A 27 16.896 -11.936 -10.857 1.00 52.10 H new ATOM 207 N CYS A 28 13.598 -16.616 -7.113 1.00 61.33 N ATOM 208 CA CYS A 28 14.823 -16.858 -6.388 1.00 54.25 C ATOM 209 C CYS A 28 15.234 -18.318 -6.399 1.00 50.41 C ATOM 210 O CYS A 28 16.429 -18.612 -6.486 1.00 20.11 O ATOM 211 CB CYS A 28 14.769 -16.320 -4.960 1.00 54.33 C ATOM 212 SG CYS A 28 14.705 -14.511 -4.835 1.00 54.13 S ATOM 0 H CYS A 28 12.824 -16.276 -6.542 1.00 61.33 H new ATOM 0 HA CYS A 28 15.593 -16.302 -6.923 1.00 54.25 H new ATOM 0 HB2 CYS A 28 13.893 -16.736 -4.462 1.00 54.33 H new ATOM 0 HB3 CYS A 28 15.644 -16.678 -4.418 1.00 54.33 H new ATOM 213 N LYS A 29 14.274 -19.238 -6.373 1.00 72.13 N ATOM 214 CA LYS A 29 14.625 -20.658 -6.338 1.00 53.33 C ATOM 215 C LYS A 29 15.188 -21.141 -7.652 1.00 51.11 C ATOM 216 O LYS A 29 16.111 -21.938 -7.685 1.00 63.11 O ATOM 217 CB LYS A 29 13.433 -21.491 -5.972 1.00 61.42 C ATOM 218 CG LYS A 29 13.134 -21.568 -4.499 1.00 23.44 C ATOM 219 CD LYS A 29 11.763 -22.134 -4.332 1.00 32.13 C ATOM 220 CE LYS A 29 11.479 -22.640 -2.909 1.00 63.51 C ATOM 221 NZ LYS A 29 11.588 -21.594 -1.878 1.00 24.51 N ATOM 0 H LYS A 29 13.274 -19.037 -6.375 1.00 72.13 H new ATOM 0 HA LYS A 29 15.398 -20.769 -5.578 1.00 53.33 H new ATOM 0 HB2 LYS A 29 12.558 -21.090 -6.484 1.00 61.42 H new ATOM 0 HB3 LYS A 29 13.587 -22.502 -6.349 1.00 61.42 H new ATOM 0 HG2 LYS A 29 13.869 -22.195 -3.994 1.00 23.44 H new ATOM 0 HG3 LYS A 29 13.195 -20.578 -4.046 1.00 23.44 H new ATOM 0 HD2 LYS A 29 11.029 -21.371 -4.591 1.00 32.13 H new ATOM 0 HD3 LYS A 29 11.630 -22.956 -5.035 1.00 32.13 H new ATOM 0 HE2 LYS A 29 10.476 -23.066 -2.877 1.00 63.51 H new ATOM 0 HE3 LYS A 29 12.175 -23.445 -2.673 1.00 63.51 H new ATOM 0 HZ1 LYS A 29 10.837 -21.725 -1.170 1.00 24.51 H new ATOM 0 HZ2 LYS A 29 12.516 -21.659 -1.414 1.00 24.51 H new ATOM 0 HZ3 LYS A 29 11.487 -20.658 -2.321 1.00 24.51 H new ATOM 222 N VAL A 30 14.646 -20.657 -8.718 1.00 60.24 N ATOM 223 CA VAL A 30 15.020 -21.062 -9.984 1.00 72.13 C ATOM 224 C VAL A 30 16.243 -20.279 -10.488 1.00 71.04 C ATOM 225 O VAL A 30 17.252 -20.870 -10.925 1.00 2.42 O ATOM 226 CB VAL A 30 13.811 -20.842 -10.905 1.00 2.31 C ATOM 227 CG1 VAL A 30 14.181 -21.053 -12.311 1.00 34.12 C ATOM 228 CG2 VAL A 30 12.658 -21.748 -10.502 1.00 60.53 C ATOM 0 H VAL A 30 13.911 -19.949 -8.707 1.00 60.24 H new ATOM 0 HA VAL A 30 15.311 -22.112 -9.972 1.00 72.13 H new ATOM 0 HB VAL A 30 13.482 -19.808 -10.797 1.00 2.31 H new ATOM 0 HG11 VAL A 30 13.309 -20.892 -12.945 1.00 34.12 H new ATOM 0 HG12 VAL A 30 14.967 -20.351 -12.590 1.00 34.12 H new ATOM 0 HG13 VAL A 30 14.542 -22.073 -12.443 1.00 34.12 H new ATOM 0 HG21 VAL A 30 11.811 -21.577 -11.167 1.00 60.53 H new ATOM 0 HG22 VAL A 30 12.971 -22.790 -10.574 1.00 60.53 H new ATOM 0 HG23 VAL A 30 12.364 -21.528 -9.476 1.00 60.53 H new ATOM 229 N CYS A 31 16.179 -18.982 -10.379 1.00 55.32 N ATOM 230 CA CYS A 31 17.152 -18.133 -11.012 1.00 3.15 C ATOM 231 C CYS A 31 18.337 -17.663 -10.142 1.00 34.44 C ATOM 232 O CYS A 31 19.253 -17.070 -10.664 1.00 5.24 O ATOM 233 CB CYS A 31 16.450 -17.020 -11.802 1.00 55.13 C ATOM 234 SG CYS A 31 15.387 -17.717 -13.138 1.00 24.52 S ATOM 0 H CYS A 31 15.459 -18.486 -9.854 1.00 55.32 H new ATOM 0 HA CYS A 31 17.682 -18.769 -11.720 1.00 3.15 H new ATOM 0 HB2 CYS A 31 15.842 -16.419 -11.126 1.00 55.13 H new ATOM 0 HB3 CYS A 31 17.195 -16.354 -12.237 1.00 55.13 H new ATOM 235 N PHE A 32 18.309 -17.886 -8.823 1.00 62.40 N ATOM 236 CA PHE A 32 19.514 -17.665 -8.001 1.00 32.21 C ATOM 237 C PHE A 32 19.728 -18.880 -7.129 1.00 64.14 C ATOM 238 O PHE A 32 20.611 -18.915 -6.260 1.00 45.24 O ATOM 239 CB PHE A 32 19.397 -16.435 -7.124 1.00 64.21 C ATOM 240 CG PHE A 32 19.239 -15.151 -7.856 1.00 3.40 C ATOM 241 CD1 PHE A 32 17.997 -14.709 -8.233 1.00 25.14 C ATOM 242 CD2 PHE A 32 20.341 -14.371 -8.142 1.00 13.14 C ATOM 243 CE1 PHE A 32 17.850 -13.512 -8.879 1.00 62.33 C ATOM 244 CE2 PHE A 32 20.199 -13.173 -8.797 1.00 63.44 C ATOM 245 CZ PHE A 32 18.951 -12.741 -9.165 1.00 14.43 C ATOM 0 H PHE A 32 17.490 -18.211 -8.308 1.00 62.40 H new ATOM 0 HA PHE A 32 20.358 -17.506 -8.673 1.00 32.21 H new ATOM 0 HB2 PHE A 32 18.544 -16.563 -6.458 1.00 64.21 H new ATOM 0 HB3 PHE A 32 20.285 -16.370 -6.496 1.00 64.21 H new ATOM 0 HD1 PHE A 32 17.127 -15.311 -8.018 1.00 25.14 H new ATOM 0 HD2 PHE A 32 21.325 -14.706 -7.848 1.00 13.14 H new ATOM 0 HE1 PHE A 32 16.866 -13.172 -9.165 1.00 62.33 H new ATOM 0 HE2 PHE A 32 21.068 -12.572 -9.022 1.00 63.44 H new ATOM 0 HZ PHE A 32 18.834 -11.798 -9.678 1.00 14.43 H new ATOM 246 N LYS A 33 18.917 -19.888 -7.427 1.00 71.11 N ATOM 247 CA LYS A 33 18.828 -21.167 -6.730 1.00 33.52 C ATOM 248 C LYS A 33 18.916 -20.991 -5.215 1.00 24.33 C ATOM 249 O LYS A 33 19.644 -21.692 -4.508 1.00 35.31 O ATOM 250 CB LYS A 33 19.834 -22.135 -7.344 1.00 10.25 C ATOM 251 CG LYS A 33 19.730 -22.057 -8.868 1.00 62.11 C ATOM 252 CD LYS A 33 20.572 -23.060 -9.618 1.00 41.12 C ATOM 253 CE LYS A 33 20.750 -22.610 -11.077 1.00 62.52 C ATOM 254 NZ LYS A 33 19.460 -22.353 -11.778 1.00 31.43 N ATOM 0 H LYS A 33 18.264 -19.832 -8.209 1.00 71.11 H new ATOM 0 HA LYS A 33 17.846 -21.618 -6.871 1.00 33.52 H new ATOM 0 HB2 LYS A 33 20.844 -21.883 -7.022 1.00 10.25 H new ATOM 0 HB3 LYS A 33 19.635 -23.151 -7.004 1.00 10.25 H new ATOM 0 HG2 LYS A 33 18.687 -22.195 -9.153 1.00 62.11 H new ATOM 0 HG3 LYS A 33 20.017 -21.055 -9.186 1.00 62.11 H new ATOM 0 HD2 LYS A 33 21.546 -23.161 -9.138 1.00 41.12 H new ATOM 0 HD3 LYS A 33 20.098 -24.041 -9.587 1.00 41.12 H new ATOM 0 HE2 LYS A 33 21.354 -21.703 -11.099 1.00 62.52 H new ATOM 0 HE3 LYS A 33 21.304 -23.375 -11.621 1.00 62.52 H new ATOM 0 HZ1 LYS A 33 19.649 -22.086 -12.765 1.00 31.43 H new ATOM 0 HZ2 LYS A 33 18.876 -23.213 -11.757 1.00 31.43 H new ATOM 0 HZ3 LYS A 33 18.954 -21.580 -11.301 1.00 31.43 H new ATOM 255 N ALA A 34 18.133 -20.035 -4.755 1.00 75.01 N ATOM 256 CA ALA A 34 18.047 -19.606 -3.371 1.00 20.12 C ATOM 257 C ALA A 34 17.220 -20.552 -2.514 1.00 65.24 C ATOM 258 O ALA A 34 16.715 -21.573 -2.992 1.00 41.20 O ATOM 259 CB ALA A 34 17.458 -18.186 -3.327 1.00 70.43 C ATOM 0 H ALA A 34 17.508 -19.510 -5.366 1.00 75.01 H new ATOM 0 HA ALA A 34 19.053 -19.613 -2.952 1.00 20.12 H new ATOM 0 HB1 ALA A 34 17.389 -17.853 -2.291 1.00 70.43 H new ATOM 0 HB2 ALA A 34 18.103 -17.507 -3.884 1.00 70.43 H new ATOM 0 HB3 ALA A 34 16.464 -18.190 -3.774 1.00 70.43 H new ATOM 260 N ASP A 35 17.108 -20.202 -1.250 1.00 33.42 N ATOM 261 CA ASP A 35 16.321 -20.930 -0.278 1.00 65.55 C ATOM 262 C ASP A 35 14.923 -20.525 -0.499 1.00 3.15 C ATOM 263 O ASP A 35 14.030 -21.353 -0.705 1.00 32.41 O ATOM 264 CB ASP A 35 16.762 -20.523 1.135 1.00 43.10 C ATOM 265 CG ASP A 35 15.907 -21.051 2.272 1.00 52.41 C ATOM 266 OD1 ASP A 35 14.876 -20.414 2.609 1.00 15.53 O ATOM 267 OD2 ASP A 35 16.303 -22.035 2.880 1.00 32.25 O ATOM 0 H ASP A 35 17.574 -19.382 -0.861 1.00 33.42 H new ATOM 0 HA ASP A 35 16.443 -22.008 -0.380 1.00 65.55 H new ATOM 0 HB2 ASP A 35 17.786 -20.863 1.288 1.00 43.10 H new ATOM 0 HB3 ASP A 35 16.776 -19.435 1.191 1.00 43.10 H new ATOM 268 N ARG A 36 14.735 -19.232 -0.561 1.00 61.00 N ATOM 269 CA ARG A 36 13.422 -18.715 -0.773 1.00 20.22 C ATOM 270 C ARG A 36 13.542 -17.356 -1.387 1.00 42.44 C ATOM 271 O ARG A 36 14.663 -16.794 -1.469 1.00 14.34 O ATOM 272 CB ARG A 36 12.648 -18.632 0.565 1.00 51.54 C ATOM 273 CG ARG A 36 12.878 -17.348 1.334 1.00 24.23 C ATOM 274 CD ARG A 36 12.514 -17.473 2.779 1.00 43.11 C ATOM 275 NE ARG A 36 13.480 -18.311 3.463 1.00 41.42 N ATOM 276 CZ ARG A 36 14.097 -18.007 4.587 1.00 51.40 C ATOM 277 NH1 ARG A 36 13.945 -16.787 5.153 1.00 2.52 N ATOM 278 NH2 ARG A 36 14.940 -18.900 5.101 1.00 11.35 N ATOM 0 H ARG A 36 15.470 -18.530 -0.468 1.00 61.00 H new ATOM 0 HA ARG A 36 12.869 -19.378 -1.439 1.00 20.22 H new ATOM 0 HB2 ARG A 36 11.582 -18.736 0.363 1.00 51.54 H new ATOM 0 HB3 ARG A 36 12.937 -19.475 1.192 1.00 51.54 H new ATOM 0 HG2 ARG A 36 13.926 -17.061 1.250 1.00 24.23 H new ATOM 0 HG3 ARG A 36 12.291 -16.548 0.883 1.00 24.23 H new ATOM 0 HD2 ARG A 36 12.484 -16.486 3.242 1.00 43.11 H new ATOM 0 HD3 ARG A 36 11.516 -17.901 2.875 1.00 43.11 H new ATOM 0 HE ARG A 36 13.700 -19.212 3.038 1.00 41.42 H new ATOM 0 HH11 ARG A 36 13.347 -16.090 4.709 1.00 2.52 H new ATOM 0 HH12 ARG A 36 14.428 -16.565 6.023 1.00 2.52 H new ATOM 0 HH21 ARG A 36 15.093 -19.790 4.626 1.00 11.35 H new ATOM 0 HH22 ARG A 36 15.433 -18.695 5.970 1.00 11.35 H new ATOM 279 N GLY A 37 12.442 -16.849 -1.820 1.00 52.53 N ATOM 280 CA GLY A 37 12.382 -15.527 -2.316 1.00 2.10 C ATOM 281 C GLY A 37 11.355 -14.767 -1.551 1.00 3.33 C ATOM 282 O GLY A 37 10.174 -15.114 -1.575 1.00 71.45 O ATOM 0 H GLY A 37 11.552 -17.348 -1.839 1.00 52.53 H new ATOM 0 HA2 GLY A 37 13.355 -15.045 -2.221 1.00 2.10 H new ATOM 0 HA3 GLY A 37 12.132 -15.534 -3.377 1.00 2.10 H new ATOM 283 N GLU A 38 11.783 -13.762 -0.863 1.00 11.32 N ATOM 284 CA GLU A 38 10.891 -12.979 -0.060 1.00 44.45 C ATOM 285 C GLU A 38 10.544 -11.717 -0.821 1.00 0.22 C ATOM 286 O GLU A 38 11.406 -10.852 -1.064 1.00 51.11 O ATOM 287 CB GLU A 38 11.535 -12.670 1.288 1.00 14.34 C ATOM 288 CG GLU A 38 12.009 -13.928 2.012 1.00 34.53 C ATOM 289 CD GLU A 38 12.745 -13.654 3.298 1.00 21.31 C ATOM 290 OE1 GLU A 38 13.354 -12.569 3.416 1.00 52.13 O ATOM 291 OE2 GLU A 38 12.782 -14.552 4.183 1.00 11.32 O ATOM 0 H GLU A 38 12.756 -13.457 -0.838 1.00 11.32 H new ATOM 0 HA GLU A 38 9.973 -13.530 0.142 1.00 44.45 H new ATOM 0 HB2 GLU A 38 12.382 -12.001 1.137 1.00 14.34 H new ATOM 0 HB3 GLU A 38 10.819 -12.141 1.917 1.00 14.34 H new ATOM 0 HG2 GLU A 38 11.146 -14.558 2.226 1.00 34.53 H new ATOM 0 HG3 GLU A 38 12.660 -14.495 1.346 1.00 34.53 H new ATOM 292 N CYS A 39 9.309 -11.669 -1.247 1.00 54.44 N ATOM 293 CA CYS A 39 8.762 -10.599 -2.047 1.00 14.14 C ATOM 294 C CYS A 39 8.520 -9.390 -1.169 1.00 42.20 C ATOM 295 O CYS A 39 8.074 -9.531 -0.033 1.00 71.43 O ATOM 296 CB CYS A 39 7.430 -11.084 -2.658 1.00 1.35 C ATOM 297 SG CYS A 39 6.117 -11.534 -1.438 1.00 25.22 S ATOM 0 H CYS A 39 8.629 -12.401 -1.040 1.00 54.44 H new ATOM 0 HA CYS A 39 9.455 -10.323 -2.842 1.00 14.14 H new ATOM 0 HB2 CYS A 39 7.043 -10.302 -3.311 1.00 1.35 H new ATOM 0 HB3 CYS A 39 7.632 -11.952 -3.286 1.00 1.35 H new ATOM 298 N TYR A 40 8.876 -8.224 -1.637 1.00 52.50 N ATOM 299 CA TYR A 40 8.620 -7.034 -0.865 1.00 22.12 C ATOM 300 C TYR A 40 8.203 -5.914 -1.789 1.00 1.42 C ATOM 301 O TYR A 40 8.604 -5.877 -2.936 1.00 62.33 O ATOM 302 CB TYR A 40 9.853 -6.622 -0.015 1.00 23.21 C ATOM 303 CG TYR A 40 10.872 -5.764 -0.763 1.00 31.31 C ATOM 304 CD1 TYR A 40 11.551 -6.282 -1.860 1.00 44.10 C ATOM 305 CD2 TYR A 40 11.197 -4.477 -0.341 1.00 72.04 C ATOM 306 CE1 TYR A 40 12.519 -5.552 -2.513 1.00 51.42 C ATOM 307 CE2 TYR A 40 12.163 -3.745 -0.999 1.00 3.15 C ATOM 308 CZ TYR A 40 12.823 -4.288 -2.078 1.00 31.02 C ATOM 309 OH TYR A 40 13.794 -3.561 -2.723 1.00 14.51 O ATOM 0 H TYR A 40 9.337 -8.071 -2.534 1.00 52.50 H new ATOM 0 HA TYR A 40 7.810 -7.245 -0.166 1.00 22.12 H new ATOM 0 HB2 TYR A 40 9.509 -6.075 0.862 1.00 23.21 H new ATOM 0 HB3 TYR A 40 10.349 -7.523 0.346 1.00 23.21 H new ATOM 0 HD1 TYR A 40 11.315 -7.277 -2.207 1.00 44.10 H new ATOM 0 HD2 TYR A 40 10.688 -4.048 0.509 1.00 72.04 H new ATOM 0 HE1 TYR A 40 13.036 -5.973 -3.363 1.00 51.42 H new ATOM 0 HE2 TYR A 40 12.402 -2.745 -0.668 1.00 3.15 H new ATOM 0 HH TYR A 40 13.888 -2.686 -2.292 1.00 14.51 H new ATOM 310 N ASP A 41 7.444 -5.008 -1.304 1.00 44.31 N ATOM 311 CA ASP A 41 7.082 -3.886 -2.116 1.00 24.24 C ATOM 312 C ASP A 41 8.163 -2.861 -2.134 1.00 74.53 C ATOM 313 O ASP A 41 8.715 -2.509 -1.096 1.00 15.42 O ATOM 314 CB ASP A 41 5.778 -3.270 -1.687 1.00 10.21 C ATOM 315 CG ASP A 41 5.534 -1.912 -2.301 1.00 21.24 C ATOM 316 OD1 ASP A 41 5.732 -1.749 -3.512 1.00 74.44 O ATOM 317 OD2 ASP A 41 5.133 -0.977 -1.606 1.00 54.14 O ATOM 0 H ASP A 41 7.058 -5.009 -0.360 1.00 44.31 H new ATOM 0 HA ASP A 41 6.947 -4.264 -3.129 1.00 24.24 H new ATOM 0 HB2 ASP A 41 4.961 -3.938 -1.960 1.00 10.21 H new ATOM 0 HB3 ASP A 41 5.766 -3.179 -0.601 1.00 10.21 H new ATOM 318 N SER A 42 8.510 -2.461 -3.318 1.00 15.03 N ATOM 319 CA SER A 42 9.422 -1.380 -3.524 1.00 72.02 C ATOM 320 C SER A 42 8.700 -0.037 -3.182 1.00 51.33 C ATOM 321 O SER A 42 7.869 0.454 -3.970 1.00 12.24 O ATOM 322 CB SER A 42 9.849 -1.401 -4.979 1.00 12.34 C ATOM 323 OG SER A 42 10.320 -2.692 -5.331 1.00 73.33 O ATOM 0 H SER A 42 8.163 -2.882 -4.180 1.00 15.03 H new ATOM 0 HA SER A 42 10.300 -1.476 -2.885 1.00 72.02 H new ATOM 0 HB2 SER A 42 9.009 -1.126 -5.616 1.00 12.34 H new ATOM 0 HB3 SER A 42 10.632 -0.662 -5.147 1.00 12.34 H new ATOM 0 HG SER A 42 10.592 -2.696 -6.273 1.00 73.33 H new ATOM 324 N PRO A 43 9.018 0.589 -2.014 1.00 62.33 N ATOM 325 CA PRO A 43 8.296 1.781 -1.522 1.00 73.14 C ATOM 326 C PRO A 43 8.503 2.998 -2.409 1.00 40.33 C ATOM 327 O PRO A 43 7.675 3.904 -2.452 1.00 71.41 O ATOM 328 CB PRO A 43 8.906 2.035 -0.132 1.00 23.23 C ATOM 329 CG PRO A 43 9.640 0.784 0.213 1.00 4.21 C ATOM 330 CD PRO A 43 10.095 0.198 -1.088 1.00 13.40 C ATOM 0 HA PRO A 43 7.219 1.613 -1.508 1.00 73.14 H new ATOM 0 HB2 PRO A 43 9.578 2.893 -0.149 1.00 23.23 H new ATOM 0 HB3 PRO A 43 8.131 2.251 0.603 1.00 23.23 H new ATOM 0 HG2 PRO A 43 10.489 0.997 0.863 1.00 4.21 H new ATOM 0 HG3 PRO A 43 8.994 0.088 0.749 1.00 4.21 H new ATOM 0 HD2 PRO A 43 11.060 0.599 -1.397 1.00 13.40 H new ATOM 0 HD3 PRO A 43 10.204 -0.885 -1.028 1.00 13.40 H new ATOM 331 N SER A 44 9.595 2.987 -3.133 1.00 34.54 N ATOM 332 CA SER A 44 9.969 4.065 -4.008 1.00 11.23 C ATOM 333 C SER A 44 9.089 4.090 -5.269 1.00 32.23 C ATOM 334 O SER A 44 9.066 5.072 -6.003 1.00 54.11 O ATOM 335 CB SER A 44 11.426 3.867 -4.386 1.00 0.22 C ATOM 336 OG SER A 44 12.199 3.608 -3.216 1.00 1.33 O ATOM 0 H SER A 44 10.259 2.213 -3.129 1.00 34.54 H new ATOM 0 HA SER A 44 9.828 5.019 -3.500 1.00 11.23 H new ATOM 0 HB2 SER A 44 11.520 3.037 -5.086 1.00 0.22 H new ATOM 0 HB3 SER A 44 11.803 4.755 -4.893 1.00 0.22 H new ATOM 0 HG SER A 44 13.138 3.479 -3.466 1.00 1.33 H new ATOM 337 N LEU A 45 8.365 3.017 -5.506 1.00 11.44 N ATOM 338 CA LEU A 45 7.549 2.933 -6.676 1.00 53.24 C ATOM 339 C LEU A 45 6.091 3.187 -6.347 1.00 21.13 C ATOM 340 O LEU A 45 5.457 2.432 -5.579 1.00 72.43 O ATOM 341 CB LEU A 45 7.702 1.571 -7.365 1.00 61.11 C ATOM 342 CG LEU A 45 9.098 1.202 -7.879 1.00 53.42 C ATOM 343 CD1 LEU A 45 9.065 -0.166 -8.540 1.00 23.22 C ATOM 344 CD2 LEU A 45 9.614 2.250 -8.860 1.00 51.30 C ATOM 0 H LEU A 45 8.331 2.198 -4.899 1.00 11.44 H new ATOM 0 HA LEU A 45 7.890 3.708 -7.363 1.00 53.24 H new ATOM 0 HB2 LEU A 45 7.385 0.799 -6.663 1.00 61.11 H new ATOM 0 HB3 LEU A 45 7.012 1.539 -8.208 1.00 61.11 H new ATOM 0 HG LEU A 45 9.779 1.170 -7.028 1.00 53.42 H new ATOM 0 HD11 LEU A 45 10.061 -0.419 -8.902 1.00 23.22 H new ATOM 0 HD12 LEU A 45 8.742 -0.913 -7.815 1.00 23.22 H new ATOM 0 HD13 LEU A 45 8.368 -0.148 -9.378 1.00 23.22 H new ATOM 0 HD21 LEU A 45 10.606 1.964 -9.209 1.00 51.30 H new ATOM 0 HD22 LEU A 45 8.935 2.318 -9.710 1.00 51.30 H new ATOM 0 HD23 LEU A 45 9.670 3.218 -8.362 1.00 51.30 H new ATOM 345 N ASN A 46 5.552 4.252 -6.899 1.00 12.12 N ATOM 346 CA ASN A 46 4.131 4.527 -6.773 1.00 61.41 C ATOM 347 C ASN A 46 3.436 3.714 -7.859 1.00 55.34 C ATOM 348 O ASN A 46 3.085 4.214 -8.938 1.00 65.31 O ATOM 349 CB ASN A 46 3.824 6.036 -6.915 1.00 42.50 C ATOM 350 CG ASN A 46 2.372 6.396 -6.594 1.00 54.01 C ATOM 351 OD1 ASN A 46 1.499 6.377 -7.460 1.00 34.31 O ATOM 352 ND2 ASN A 46 2.111 6.751 -5.359 1.00 55.11 N ATOM 0 H ASN A 46 6.072 4.943 -7.439 1.00 12.12 H new ATOM 0 HA ASN A 46 3.772 4.246 -5.783 1.00 61.41 H new ATOM 0 HB2 ASN A 46 4.484 6.597 -6.253 1.00 42.50 H new ATOM 0 HB3 ASN A 46 4.051 6.351 -7.933 1.00 42.50 H new ATOM 0 HD21 ASN A 46 1.163 7.021 -5.095 1.00 55.11 H new ATOM 0 HD22 ASN A 46 2.856 6.757 -4.662 1.00 55.11 H new ATOM 353 N CYS A 47 3.317 2.443 -7.599 1.00 73.42 N ATOM 354 CA CYS A 47 2.863 1.490 -8.586 1.00 61.13 C ATOM 355 C CYS A 47 1.613 0.676 -8.154 1.00 62.11 C ATOM 356 O CYS A 47 1.656 -0.549 -8.198 1.00 3.41 O ATOM 357 CB CYS A 47 4.037 0.533 -8.844 1.00 21.22 C ATOM 358 SG CYS A 47 4.721 -0.155 -7.287 1.00 21.35 S ATOM 0 H CYS A 47 3.532 2.031 -6.691 1.00 73.42 H new ATOM 0 HA CYS A 47 2.556 2.038 -9.477 1.00 61.13 H new ATOM 0 HB2 CYS A 47 3.705 -0.283 -9.485 1.00 21.22 H new ATOM 0 HB3 CYS A 47 4.823 1.062 -9.383 1.00 21.22 H new ATOM 359 N PRO A 48 0.456 1.315 -7.788 1.00 62.35 N ATOM 360 CA PRO A 48 -0.749 0.559 -7.405 1.00 52.53 C ATOM 361 C PRO A 48 -1.306 -0.239 -8.599 1.00 41.44 C ATOM 362 O PRO A 48 -2.002 0.302 -9.462 1.00 43.45 O ATOM 363 CB PRO A 48 -1.740 1.635 -6.943 1.00 31.14 C ATOM 364 CG PRO A 48 -1.275 2.891 -7.596 1.00 53.42 C ATOM 365 CD PRO A 48 0.216 2.773 -7.736 1.00 23.44 C ATOM 0 HA PRO A 48 -0.548 -0.178 -6.628 1.00 52.53 H new ATOM 0 HB2 PRO A 48 -2.759 1.388 -7.242 1.00 31.14 H new ATOM 0 HB3 PRO A 48 -1.741 1.731 -5.857 1.00 31.14 H new ATOM 0 HG2 PRO A 48 -1.747 3.019 -8.570 1.00 53.42 H new ATOM 0 HG3 PRO A 48 -1.541 3.761 -6.996 1.00 53.42 H new ATOM 0 HD2 PRO A 48 0.573 3.269 -8.639 1.00 23.44 H new ATOM 0 HD3 PRO A 48 0.734 3.233 -6.894 1.00 23.44 H new ATOM 366 N HIS A 49 -0.869 -1.500 -8.687 1.00 73.33 N ATOM 367 CA HIS A 49 -1.211 -2.431 -9.780 1.00 40.22 C ATOM 368 C HIS A 49 -0.643 -1.928 -11.132 1.00 2.44 C ATOM 369 O HIS A 49 -0.972 -2.389 -12.216 1.00 12.23 O ATOM 370 CB HIS A 49 -2.707 -2.776 -9.746 1.00 2.13 C ATOM 371 CG HIS A 49 -3.290 -3.538 -10.918 1.00 73.45 C ATOM 372 ND1 HIS A 49 -3.161 -4.894 -11.081 1.00 35.02 N ATOM 373 CD2 HIS A 49 -4.017 -3.115 -11.977 1.00 51.53 C ATOM 374 CE1 HIS A 49 -3.767 -5.281 -12.163 1.00 21.10 C ATOM 375 NE2 HIS A 49 -4.304 -4.220 -12.742 1.00 45.41 N ATOM 0 H HIS A 49 -0.254 -1.916 -7.987 1.00 73.33 H new ATOM 0 HA HIS A 49 -0.716 -3.392 -9.636 1.00 40.22 H new ATOM 0 HB2 HIS A 49 -2.895 -3.358 -8.844 1.00 2.13 H new ATOM 0 HB3 HIS A 49 -3.262 -1.843 -9.645 1.00 2.13 H new ATOM 0 HD1 HIS A 49 -2.660 -5.512 -10.442 1.00 35.02 H new ATOM 0 HD2 HIS A 49 -4.316 -2.098 -12.183 1.00 51.53 H new ATOM 0 HE1 HIS A 49 -3.823 -6.296 -12.528 1.00 21.10 H new ATOM 376 N ARG A 50 0.312 -1.022 -11.001 1.00 30.12 N ATOM 377 CA ARG A 50 1.141 -0.540 -12.106 1.00 52.43 C ATOM 378 C ARG A 50 2.460 -1.261 -11.923 1.00 65.23 C ATOM 379 O ARG A 50 3.505 -0.872 -12.417 1.00 55.04 O ATOM 380 CB ARG A 50 1.405 0.959 -11.981 1.00 14.23 C ATOM 381 CG ARG A 50 0.183 1.845 -11.865 1.00 21.41 C ATOM 382 CD ARG A 50 0.620 3.287 -11.685 1.00 35.34 C ATOM 383 NE ARG A 50 -0.500 4.196 -11.408 1.00 53.24 N ATOM 384 CZ ARG A 50 -0.426 5.245 -10.565 1.00 12.41 C ATOM 385 NH1 ARG A 50 0.705 5.485 -9.898 1.00 31.44 N ATOM 386 NH2 ARG A 50 -1.487 6.038 -10.382 1.00 50.53 N ATOM 0 H ARG A 50 0.541 -0.589 -10.107 1.00 30.12 H new ATOM 0 HA ARG A 50 0.661 -0.717 -13.069 1.00 52.43 H new ATOM 0 HB2 ARG A 50 2.033 1.125 -11.105 1.00 14.23 H new ATOM 0 HB3 ARG A 50 1.979 1.279 -12.850 1.00 14.23 H new ATOM 0 HG2 ARG A 50 -0.435 1.750 -12.758 1.00 21.41 H new ATOM 0 HG3 ARG A 50 -0.429 1.531 -11.019 1.00 21.41 H new ATOM 0 HD2 ARG A 50 1.338 3.344 -10.867 1.00 35.34 H new ATOM 0 HD3 ARG A 50 1.136 3.619 -12.586 1.00 35.34 H new ATOM 0 HE ARG A 50 -1.387 4.023 -11.882 1.00 53.24 H new ATOM 0 HH11 ARG A 50 1.512 4.875 -10.027 1.00 31.44 H new ATOM 0 HH12 ARG A 50 0.762 6.279 -9.260 1.00 31.44 H new ATOM 0 HH21 ARG A 50 -2.356 5.850 -10.881 1.00 50.53 H new ATOM 0 HH22 ARG A 50 -1.427 6.831 -9.743 1.00 50.53 H new ATOM 387 N LEU A 51 2.347 -2.341 -11.197 1.00 14.20 N ATOM 388 CA LEU A 51 3.420 -3.157 -10.761 1.00 12.12 C ATOM 389 C LEU A 51 3.861 -4.318 -11.712 1.00 14.12 C ATOM 390 O LEU A 51 4.659 -5.142 -11.265 1.00 11.34 O ATOM 391 CB LEU A 51 3.084 -3.686 -9.390 1.00 52.42 C ATOM 392 CG LEU A 51 1.792 -4.482 -9.275 1.00 53.22 C ATOM 393 CD1 LEU A 51 2.068 -5.949 -9.459 1.00 62.12 C ATOM 394 CD2 LEU A 51 1.010 -4.176 -7.971 1.00 42.14 C ATOM 0 H LEU A 51 1.441 -2.686 -10.881 1.00 14.20 H new ATOM 0 HA LEU A 51 4.296 -2.508 -10.753 1.00 12.12 H new ATOM 0 HB2 LEU A 51 3.907 -4.318 -9.056 1.00 52.42 H new ATOM 0 HB3 LEU A 51 3.029 -2.843 -8.701 1.00 52.42 H new ATOM 0 HG LEU A 51 1.130 -4.163 -10.080 1.00 53.22 H new ATOM 0 HD11 LEU A 51 1.136 -6.508 -9.375 1.00 62.12 H new ATOM 0 HD12 LEU A 51 2.504 -6.117 -10.444 1.00 62.12 H new ATOM 0 HD13 LEU A 51 2.765 -6.287 -8.692 1.00 62.12 H new ATOM 0 HD21 LEU A 51 0.098 -4.773 -7.945 1.00 42.14 H new ATOM 0 HD22 LEU A 51 1.630 -4.422 -7.109 1.00 42.14 H new ATOM 0 HD23 LEU A 51 0.752 -3.117 -7.942 1.00 42.14 H new ATOM 395 N PRO A 52 3.326 -4.483 -12.998 1.00 61.25 N ATOM 396 CA PRO A 52 3.920 -5.362 -14.034 1.00 61.33 C ATOM 397 C PRO A 52 5.471 -5.424 -14.062 1.00 31.22 C ATOM 398 O PRO A 52 6.044 -6.344 -14.644 1.00 55.42 O ATOM 399 CB PRO A 52 3.428 -4.717 -15.325 1.00 71.44 C ATOM 400 CG PRO A 52 2.118 -4.083 -14.984 1.00 73.20 C ATOM 401 CD PRO A 52 2.012 -4.044 -13.477 1.00 63.24 C ATOM 0 HA PRO A 52 3.627 -6.397 -13.858 1.00 61.33 H new ATOM 0 HB2 PRO A 52 4.139 -3.976 -15.689 1.00 71.44 H new ATOM 0 HB3 PRO A 52 3.310 -5.460 -16.114 1.00 71.44 H new ATOM 0 HG2 PRO A 52 2.059 -3.077 -15.399 1.00 73.20 H new ATOM 0 HG3 PRO A 52 1.293 -4.653 -15.412 1.00 73.20 H new ATOM 0 HD2 PRO A 52 1.777 -3.040 -13.123 1.00 63.24 H new ATOM 0 HD3 PRO A 52 1.220 -4.702 -13.119 1.00 63.24 H new ATOM 402 N ASN A 53 6.130 -4.522 -13.384 1.00 23.43 N ATOM 403 CA ASN A 53 7.575 -4.478 -13.380 1.00 24.52 C ATOM 404 C ASN A 53 8.149 -4.560 -11.975 1.00 70.31 C ATOM 405 O ASN A 53 9.310 -4.232 -11.780 1.00 22.25 O ATOM 406 CB ASN A 53 8.113 -3.229 -14.086 1.00 34.41 C ATOM 407 CG ASN A 53 7.801 -3.171 -15.574 1.00 2.32 C ATOM 408 OD1 ASN A 53 7.794 -4.303 -16.223 1.00 52.23 O flip ATOM 409 ND2 ASN A 53 7.601 -2.111 -16.133 1.00 0.13 N flip ATOM 0 H ASN A 53 5.686 -3.798 -12.820 1.00 23.43 H new ATOM 0 HA ASN A 53 7.901 -5.358 -13.935 1.00 24.52 H new ATOM 0 HB2 ASN A 53 7.696 -2.345 -13.604 1.00 34.41 H new ATOM 0 HB3 ASN A 53 9.194 -3.186 -13.951 1.00 34.41 H new ATOM 0 HD21 ASN A 53 7.613 -1.242 -15.598 1.00 0.13 H new ATOM 0 HD22 ASN A 53 7.421 -2.090 -17.137 1.00 0.13 H new ATOM 410 N ASN A 54 7.361 -5.043 -10.988 1.00 50.11 N ATOM 411 CA ASN A 54 7.881 -5.174 -9.603 1.00 23.24 C ATOM 412 C ASN A 54 8.818 -6.380 -9.477 1.00 62.41 C ATOM 413 O ASN A 54 8.546 -7.365 -8.834 1.00 35.14 O ATOM 414 CB ASN A 54 6.756 -5.125 -8.485 1.00 31.13 C ATOM 415 CG ASN A 54 5.923 -6.414 -8.174 1.00 34.44 C ATOM 416 OD1 ASN A 54 5.375 -6.543 -7.068 1.00 51.12 O ATOM 417 ND2 ASN A 54 5.865 -7.370 -9.074 1.00 31.03 N ATOM 0 H ASN A 54 6.394 -5.341 -11.114 1.00 50.11 H new ATOM 0 HA ASN A 54 8.478 -4.283 -9.409 1.00 23.24 H new ATOM 0 HB2 ASN A 54 7.232 -4.811 -7.556 1.00 31.13 H new ATOM 0 HB3 ASN A 54 6.052 -4.340 -8.763 1.00 31.13 H new ATOM 0 HD21 ASN A 54 5.364 -8.234 -8.868 1.00 31.03 H new ATOM 0 HD22 ASN A 54 6.321 -7.248 -9.978 1.00 31.03 H new ATOM 418 N LYS A 55 9.865 -6.332 -10.221 1.00 54.35 N ATOM 419 CA LYS A 55 10.877 -7.338 -10.143 1.00 21.21 C ATOM 420 C LYS A 55 11.734 -7.083 -8.898 1.00 21.01 C ATOM 421 O LYS A 55 12.800 -6.468 -8.956 1.00 32.41 O ATOM 422 CB LYS A 55 11.688 -7.386 -11.445 1.00 14.14 C ATOM 423 CG LYS A 55 12.699 -8.510 -11.526 1.00 64.51 C ATOM 424 CD LYS A 55 13.258 -8.630 -12.932 1.00 52.13 C ATOM 425 CE LYS A 55 14.231 -9.776 -13.035 1.00 24.11 C ATOM 426 NZ LYS A 55 15.534 -9.437 -12.442 1.00 13.21 N ATOM 0 H LYS A 55 10.050 -5.596 -10.903 1.00 54.35 H new ATOM 0 HA LYS A 55 10.430 -8.326 -10.036 1.00 21.21 H new ATOM 0 HB2 LYS A 55 10.997 -7.477 -12.283 1.00 14.14 H new ATOM 0 HB3 LYS A 55 12.211 -6.437 -11.565 1.00 14.14 H new ATOM 0 HG2 LYS A 55 13.510 -8.327 -10.821 1.00 64.51 H new ATOM 0 HG3 LYS A 55 12.229 -9.450 -11.235 1.00 64.51 H new ATOM 0 HD2 LYS A 55 12.442 -8.778 -13.639 1.00 52.13 H new ATOM 0 HD3 LYS A 55 13.756 -7.701 -13.209 1.00 52.13 H new ATOM 0 HE2 LYS A 55 13.818 -10.650 -12.532 1.00 24.11 H new ATOM 0 HE3 LYS A 55 14.367 -10.046 -14.082 1.00 24.11 H new ATOM 0 HZ1 LYS A 55 15.886 -10.246 -11.892 1.00 13.21 H new ATOM 0 HZ2 LYS A 55 16.211 -9.211 -13.198 1.00 13.21 H new ATOM 0 HZ3 LYS A 55 15.427 -8.613 -11.816 1.00 13.21 H new ATOM 427 N GLN A 56 11.200 -7.513 -7.787 1.00 24.42 N ATOM 428 CA GLN A 56 11.742 -7.324 -6.482 1.00 1.31 C ATOM 429 C GLN A 56 11.969 -8.678 -5.913 1.00 65.50 C ATOM 430 O GLN A 56 11.249 -9.595 -6.292 1.00 22.50 O ATOM 431 CB GLN A 56 10.728 -6.470 -5.652 1.00 51.21 C ATOM 432 CG GLN A 56 9.233 -6.833 -5.885 1.00 43.23 C ATOM 433 CD GLN A 56 8.644 -7.925 -4.991 1.00 21.04 C ATOM 434 OE1 GLN A 56 9.333 -8.778 -4.470 1.00 2.15 O ATOM 435 NE2 GLN A 56 7.338 -7.908 -4.839 1.00 54.05 N ATOM 0 H GLN A 56 10.323 -8.034 -7.775 1.00 24.42 H new ATOM 0 HA GLN A 56 12.690 -6.785 -6.480 1.00 1.31 H new ATOM 0 HB2 GLN A 56 10.956 -6.587 -4.593 1.00 51.21 H new ATOM 0 HB3 GLN A 56 10.875 -5.418 -5.895 1.00 51.21 H new ATOM 0 HG2 GLN A 56 8.639 -5.929 -5.754 1.00 43.23 H new ATOM 0 HG3 GLN A 56 9.116 -7.143 -6.923 1.00 43.23 H new ATOM 0 HE21 GLN A 56 6.782 -7.180 -5.288 1.00 54.05 H new ATOM 0 HE22 GLN A 56 6.881 -8.623 -4.273 1.00 54.05 H new ATOM 436 N CYS A 57 12.997 -8.845 -5.084 1.00 61.20 N ATOM 437 CA CYS A 57 13.271 -10.141 -4.527 1.00 63.32 C ATOM 438 C CYS A 57 14.358 -10.149 -3.490 1.00 2.41 C ATOM 439 O CYS A 57 15.378 -9.468 -3.630 1.00 60.11 O ATOM 440 CB CYS A 57 13.664 -11.121 -5.624 1.00 74.04 C ATOM 441 SG CYS A 57 12.448 -12.417 -5.852 1.00 73.24 S ATOM 0 H CYS A 57 13.637 -8.105 -4.795 1.00 61.20 H new ATOM 0 HA CYS A 57 12.344 -10.438 -4.037 1.00 63.32 H new ATOM 0 HB2 CYS A 57 13.794 -10.580 -6.561 1.00 74.04 H new ATOM 0 HB3 CYS A 57 14.627 -11.569 -5.379 1.00 74.04 H new ATOM 442 N ARG A 58 14.108 -10.863 -2.412 1.00 40.04 N ATOM 443 CA ARG A 58 15.156 -11.226 -1.502 1.00 4.35 C ATOM 444 C ARG A 58 15.411 -12.701 -1.654 1.00 63.21 C ATOM 445 O ARG A 58 14.578 -13.522 -1.285 1.00 53.22 O ATOM 446 CB ARG A 58 14.848 -10.932 -0.048 1.00 74.04 C ATOM 447 CG ARG A 58 14.624 -9.485 0.275 1.00 64.23 C ATOM 448 CD ARG A 58 15.139 -9.184 1.665 1.00 30.21 C ATOM 449 NE ARG A 58 14.506 -9.996 2.729 1.00 13.11 N ATOM 450 CZ ARG A 58 14.489 -9.691 4.038 1.00 64.01 C ATOM 451 NH1 ARG A 58 14.994 -8.526 4.473 1.00 63.43 N ATOM 452 NH2 ARG A 58 13.973 -10.553 4.899 1.00 71.02 N ATOM 0 H ARG A 58 13.182 -11.201 -2.150 1.00 40.04 H new ATOM 0 HA ARG A 58 16.025 -10.620 -1.757 1.00 4.35 H new ATOM 0 HB2 ARG A 58 13.960 -11.494 0.240 1.00 74.04 H new ATOM 0 HB3 ARG A 58 15.671 -11.302 0.564 1.00 74.04 H new ATOM 0 HG2 ARG A 58 15.134 -8.857 -0.455 1.00 64.23 H new ATOM 0 HG3 ARG A 58 13.562 -9.249 0.212 1.00 64.23 H new ATOM 0 HD2 ARG A 58 16.216 -9.351 1.687 1.00 30.21 H new ATOM 0 HD3 ARG A 58 14.975 -8.128 1.882 1.00 30.21 H new ATOM 0 HE ARG A 58 14.044 -10.860 2.445 1.00 13.11 H new ATOM 0 HH11 ARG A 58 15.395 -7.864 3.808 1.00 63.43 H new ATOM 0 HH12 ARG A 58 14.977 -8.303 5.468 1.00 63.43 H new ATOM 0 HH21 ARG A 58 13.593 -11.440 4.567 1.00 71.02 H new ATOM 0 HH22 ARG A 58 13.955 -10.331 5.894 1.00 71.02 H new ATOM 453 N CYS A 59 16.539 -13.028 -2.181 1.00 12.04 N ATOM 454 CA CYS A 59 16.895 -14.381 -2.439 1.00 74.24 C ATOM 455 C CYS A 59 17.794 -14.842 -1.333 1.00 51.14 C ATOM 456 O CYS A 59 18.976 -14.509 -1.287 1.00 54.33 O ATOM 457 CB CYS A 59 17.587 -14.504 -3.793 1.00 35.30 C ATOM 458 SG CYS A 59 16.606 -13.893 -5.210 1.00 40.41 S ATOM 0 H CYS A 59 17.253 -12.351 -2.450 1.00 12.04 H new ATOM 0 HA CYS A 59 16.003 -15.006 -2.475 1.00 74.24 H new ATOM 0 HB2 CYS A 59 18.528 -13.955 -3.756 1.00 35.30 H new ATOM 0 HB3 CYS A 59 17.836 -15.551 -3.965 1.00 35.30 H new ATOM 459 N ILE A 60 17.225 -15.558 -0.427 1.00 0.43 N ATOM 460 CA ILE A 60 17.924 -15.995 0.769 1.00 43.12 C ATOM 461 C ILE A 60 18.704 -17.182 0.408 1.00 1.32 C ATOM 462 O ILE A 60 18.186 -18.005 -0.309 1.00 64.54 O ATOM 463 CB ILE A 60 16.934 -16.444 1.852 1.00 3.01 C ATOM 464 CG1 ILE A 60 15.739 -15.524 1.873 1.00 72.03 C ATOM 465 CG2 ILE A 60 17.614 -16.499 3.220 1.00 45.20 C ATOM 466 CD1 ILE A 60 16.059 -14.079 2.131 1.00 0.12 C ATOM 0 H ILE A 60 16.255 -15.868 -0.479 1.00 0.43 H new ATOM 0 HA ILE A 60 18.534 -15.172 1.142 1.00 43.12 H new ATOM 0 HB ILE A 60 16.588 -17.450 1.616 1.00 3.01 H new ATOM 0 HG12 ILE A 60 15.222 -15.602 0.917 1.00 72.03 H new ATOM 0 HG13 ILE A 60 15.045 -15.870 2.639 1.00 72.03 H new ATOM 0 HG21 ILE A 60 16.893 -16.820 3.972 1.00 45.20 H new ATOM 0 HG22 ILE A 60 18.442 -17.207 3.186 1.00 45.20 H new ATOM 0 HG23 ILE A 60 17.992 -15.510 3.478 1.00 45.20 H new ATOM 0 HD11 ILE A 60 15.138 -13.496 2.127 1.00 0.12 H new ATOM 0 HD12 ILE A 60 16.546 -13.982 3.101 1.00 0.12 H new ATOM 0 HD13 ILE A 60 16.725 -13.709 1.352 1.00 0.12 H new ATOM 467 N ASN A 61 19.945 -17.268 0.862 1.00 71.22 N ATOM 468 CA ASN A 61 20.776 -18.450 0.606 1.00 72.34 C ATOM 469 C ASN A 61 20.938 -18.683 -0.884 1.00 3.14 C ATOM 470 O ASN A 61 21.055 -19.829 -1.327 1.00 43.34 O ATOM 471 CB ASN A 61 20.151 -19.707 1.261 1.00 41.32 C ATOM 472 CG ASN A 61 20.240 -19.731 2.777 1.00 12.41 C ATOM 473 OD1 ASN A 61 21.139 -19.149 3.363 1.00 62.30 O ATOM 474 ND2 ASN A 61 19.320 -20.422 3.425 1.00 42.03 N ATOM 0 H ASN A 61 20.404 -16.539 1.409 1.00 71.22 H new ATOM 0 HA ASN A 61 21.758 -18.269 1.044 1.00 72.34 H new ATOM 0 HB2 ASN A 61 19.103 -19.771 0.969 1.00 41.32 H new ATOM 0 HB3 ASN A 61 20.647 -20.593 0.865 1.00 41.32 H new ATOM 0 HD21 ASN A 61 19.348 -20.480 4.443 1.00 42.03 H new ATOM 0 HD22 ASN A 61 18.581 -20.898 2.908 1.00 42.03 H new ATOM 475 N ALA A 62 20.919 -17.598 -1.662 1.00 14.42 N ATOM 476 CA ALA A 62 21.090 -17.706 -3.072 1.00 70.13 C ATOM 477 C ALA A 62 22.478 -18.217 -3.367 1.00 32.04 C ATOM 478 O ALA A 62 23.458 -17.737 -2.803 1.00 31.41 O ATOM 479 CB ALA A 62 20.822 -16.403 -3.759 1.00 63.44 C ATOM 0 H ALA A 62 20.786 -16.647 -1.319 1.00 14.42 H new ATOM 0 HA ALA A 62 20.363 -18.417 -3.465 1.00 70.13 H new ATOM 0 HB1 ALA A 62 20.962 -16.523 -4.833 1.00 63.44 H new ATOM 0 HB2 ALA A 62 19.797 -16.090 -3.559 1.00 63.44 H new ATOM 0 HB3 ALA A 62 21.512 -15.646 -3.385 1.00 63.44 H new ATOM 480 N ARG A 63 22.553 -19.185 -4.218 1.00 34.33 N ATOM 481 CA ARG A 63 23.784 -19.900 -4.439 1.00 61.41 C ATOM 482 C ARG A 63 24.323 -19.706 -5.802 1.00 41.42 C ATOM 483 O ARG A 63 25.427 -20.146 -6.119 1.00 73.14 O ATOM 484 CB ARG A 63 23.547 -21.351 -4.142 1.00 73.20 C ATOM 485 CG ARG A 63 23.378 -21.555 -2.670 1.00 72.24 C ATOM 486 CD ARG A 63 22.744 -22.882 -2.302 1.00 61.15 C ATOM 487 NE ARG A 63 21.311 -22.909 -2.639 1.00 55.30 N ATOM 488 CZ ARG A 63 20.340 -23.483 -1.912 1.00 12.02 C ATOM 489 NH1 ARG A 63 20.635 -24.159 -0.793 1.00 62.30 N ATOM 490 NH2 ARG A 63 19.078 -23.370 -2.306 1.00 13.02 N ATOM 0 H ARG A 63 21.769 -19.509 -4.784 1.00 34.33 H new ATOM 0 HA ARG A 63 24.545 -19.501 -3.769 1.00 61.41 H new ATOM 0 HB2 ARG A 63 22.658 -21.697 -4.669 1.00 73.20 H new ATOM 0 HB3 ARG A 63 24.385 -21.946 -4.505 1.00 73.20 H new ATOM 0 HG2 ARG A 63 24.354 -21.484 -2.189 1.00 72.24 H new ATOM 0 HG3 ARG A 63 22.765 -20.747 -2.269 1.00 72.24 H new ATOM 0 HD2 ARG A 63 23.257 -23.689 -2.826 1.00 61.15 H new ATOM 0 HD3 ARG A 63 22.871 -23.063 -1.235 1.00 61.15 H new ATOM 0 HE ARG A 63 21.030 -22.449 -3.505 1.00 55.30 H new ATOM 0 HH11 ARG A 63 21.605 -24.241 -0.487 1.00 62.30 H new ATOM 0 HH12 ARG A 63 19.890 -24.592 -0.247 1.00 62.30 H new ATOM 0 HH21 ARG A 63 18.853 -22.851 -3.155 1.00 13.02 H new ATOM 0 HH22 ARG A 63 18.333 -23.803 -1.760 1.00 13.02 H new ATOM 491 N THR A 64 23.565 -19.083 -6.612 1.00 31.32 N ATOM 492 CA THR A 64 24.029 -18.809 -7.942 1.00 43.42 C ATOM 493 C THR A 64 23.904 -17.360 -8.281 1.00 43.15 C ATOM 494 O THR A 64 23.356 -16.556 -7.523 1.00 44.12 O ATOM 495 CB THR A 64 23.303 -19.634 -9.055 1.00 4.52 C ATOM 496 OG1 THR A 64 21.921 -19.282 -9.160 1.00 3.04 O ATOM 497 CG2 THR A 64 23.403 -21.100 -8.794 1.00 35.32 C ATOM 0 H THR A 64 22.626 -18.748 -6.397 1.00 31.32 H new ATOM 0 HA THR A 64 25.076 -19.112 -7.928 1.00 43.42 H new ATOM 0 HB THR A 64 23.805 -19.393 -9.992 1.00 4.52 H new ATOM 0 HG1 THR A 64 21.822 -18.523 -9.772 1.00 3.04 H new ATOM 0 HG21 THR A 64 22.889 -21.646 -9.585 1.00 35.32 H new ATOM 0 HG22 THR A 64 24.452 -21.395 -8.772 1.00 35.32 H new ATOM 0 HG23 THR A 64 22.941 -21.331 -7.834 1.00 35.32 H new ATOM 498 N ALA A 65 24.422 -17.045 -9.430 1.00 75.54 N ATOM 499 CA ALA A 65 24.240 -15.767 -10.039 1.00 13.22 C ATOM 500 C ALA A 65 22.898 -15.840 -10.733 1.00 44.42 C ATOM 501 O ALA A 65 22.293 -16.933 -10.762 1.00 13.43 O ATOM 502 CB ALA A 65 25.353 -15.488 -11.040 1.00 5.41 C ATOM 0 H ALA A 65 24.995 -17.685 -9.980 1.00 75.54 H new ATOM 0 HA ALA A 65 24.271 -14.960 -9.307 1.00 13.22 H new ATOM 0 HB1 ALA A 65 25.197 -14.509 -11.494 1.00 5.41 H new ATOM 0 HB2 ALA A 65 26.315 -15.501 -10.528 1.00 5.41 H new ATOM 0 HB3 ALA A 65 25.345 -16.253 -11.816 1.00 5.41 H new ATOM 503 N LYS A 66 22.402 -14.730 -11.252 1.00 4.50 N ATOM 504 CA LYS A 66 21.114 -14.764 -11.912 1.00 25.50 C ATOM 505 C LYS A 66 21.193 -15.700 -13.123 1.00 74.11 C ATOM 506 O LYS A 66 22.221 -15.770 -13.802 1.00 54.22 O ATOM 507 CB LYS A 66 20.647 -13.388 -12.361 1.00 3.41 C ATOM 508 CG LYS A 66 19.131 -13.332 -12.551 1.00 23.34 C ATOM 509 CD LYS A 66 18.712 -12.543 -13.760 1.00 60.21 C ATOM 510 CE LYS A 66 19.189 -13.230 -15.025 1.00 33.22 C ATOM 511 NZ LYS A 66 18.568 -12.662 -16.227 1.00 4.15 N ATOM 0 H LYS A 66 22.859 -13.818 -11.230 1.00 4.50 H new ATOM 0 HA LYS A 66 20.385 -15.129 -11.188 1.00 25.50 H new ATOM 0 HB2 LYS A 66 20.948 -12.644 -11.623 1.00 3.41 H new ATOM 0 HB3 LYS A 66 21.140 -13.125 -13.297 1.00 3.41 H new ATOM 0 HG2 LYS A 66 18.745 -14.348 -12.637 1.00 23.34 H new ATOM 0 HG3 LYS A 66 18.677 -12.892 -11.663 1.00 23.34 H new ATOM 0 HD2 LYS A 66 17.627 -12.442 -13.779 1.00 60.21 H new ATOM 0 HD3 LYS A 66 19.125 -11.536 -13.707 1.00 60.21 H new ATOM 0 HE2 LYS A 66 20.273 -13.140 -15.100 1.00 33.22 H new ATOM 0 HE3 LYS A 66 18.961 -14.294 -14.968 1.00 33.22 H new ATOM 0 HZ1 LYS A 66 18.842 -13.224 -17.058 1.00 4.15 H new ATOM 0 HZ2 LYS A 66 17.533 -12.678 -16.124 1.00 4.15 H new ATOM 0 HZ3 LYS A 66 18.888 -11.680 -16.352 1.00 4.15 H new ATOM 512 N ASP A 67 20.106 -16.342 -13.413 1.00 43.33 N ATOM 513 CA ASP A 67 20.086 -17.394 -14.412 1.00 55.23 C ATOM 514 C ASP A 67 19.067 -17.041 -15.487 1.00 65.43 C ATOM 515 O ASP A 67 18.136 -16.259 -15.241 1.00 3.42 O ATOM 516 CB ASP A 67 19.744 -18.737 -13.737 1.00 10.22 C ATOM 517 CG ASP A 67 20.074 -19.972 -14.566 1.00 10.43 C ATOM 518 OD1 ASP A 67 20.427 -19.849 -15.767 1.00 14.30 O ATOM 519 OD2 ASP A 67 19.969 -21.104 -14.023 1.00 41.01 O ATOM 0 H ASP A 67 19.204 -16.162 -12.973 1.00 43.33 H new ATOM 0 HA ASP A 67 21.065 -17.490 -14.881 1.00 55.23 H new ATOM 0 HB2 ASP A 67 20.280 -18.798 -12.790 1.00 10.22 H new ATOM 0 HB3 ASP A 67 18.680 -18.749 -13.502 1.00 10.22 H new ATOM 520 N ASN A 68 19.244 -17.601 -16.653 1.00 42.31 N ATOM 521 CA ASN A 68 18.436 -17.272 -17.827 1.00 1.23 C ATOM 522 C ASN A 68 17.572 -18.436 -18.295 1.00 33.21 C ATOM 523 O ASN A 68 16.924 -18.338 -19.332 1.00 40.11 O ATOM 524 CB ASN A 68 19.313 -16.774 -18.993 1.00 42.11 C ATOM 525 CG ASN A 68 19.948 -15.405 -18.765 1.00 1.40 C ATOM 526 OD1 ASN A 68 19.396 -14.535 -18.077 1.00 74.54 O ATOM 527 ND2 ASN A 68 21.105 -15.193 -19.346 1.00 3.43 N ATOM 0 H ASN A 68 19.958 -18.308 -16.831 1.00 42.31 H new ATOM 0 HA ASN A 68 17.769 -16.470 -17.513 1.00 1.23 H new ATOM 0 HB2 ASN A 68 20.104 -17.502 -19.173 1.00 42.11 H new ATOM 0 HB3 ASN A 68 18.705 -16.733 -19.897 1.00 42.11 H new ATOM 0 HD21 ASN A 68 21.573 -14.293 -19.237 1.00 3.43 H new ATOM 0 HD22 ASN A 68 21.536 -15.928 -19.907 1.00 3.43 H new ATOM 528 N ARG A 69 17.572 -19.549 -17.549 1.00 21.32 N ATOM 529 CA ARG A 69 16.815 -20.762 -17.967 1.00 22.42 C ATOM 530 C ARG A 69 15.332 -20.469 -18.033 1.00 54.10 C ATOM 531 O ARG A 69 14.601 -21.055 -18.820 1.00 22.34 O ATOM 532 CB ARG A 69 17.025 -21.926 -16.992 1.00 11.45 C ATOM 533 CG ARG A 69 18.451 -22.145 -16.582 1.00 22.35 C ATOM 534 CD ARG A 69 19.395 -22.303 -17.753 1.00 0.33 C ATOM 535 NE ARG A 69 20.755 -21.978 -17.326 1.00 54.30 N ATOM 536 CZ ARG A 69 21.885 -22.474 -17.807 1.00 75.41 C ATOM 537 NH1 ARG A 69 21.862 -23.420 -18.753 1.00 24.22 N ATOM 538 NH2 ARG A 69 23.046 -22.020 -17.336 1.00 34.23 N ATOM 0 H ARG A 69 18.075 -19.646 -16.667 1.00 21.32 H new ATOM 0 HA ARG A 69 17.192 -21.042 -18.951 1.00 22.42 H new ATOM 0 HB2 ARG A 69 16.427 -21.747 -16.099 1.00 11.45 H new ATOM 0 HB3 ARG A 69 16.648 -22.840 -17.451 1.00 11.45 H new ATOM 0 HG2 ARG A 69 18.779 -21.304 -15.971 1.00 22.35 H new ATOM 0 HG3 ARG A 69 18.509 -23.035 -15.956 1.00 22.35 H new ATOM 0 HD2 ARG A 69 19.355 -23.324 -18.132 1.00 0.33 H new ATOM 0 HD3 ARG A 69 19.092 -21.648 -18.570 1.00 0.33 H new ATOM 0 HE ARG A 69 20.843 -21.294 -16.575 1.00 54.30 H new ATOM 0 HH11 ARG A 69 20.970 -23.764 -19.109 1.00 24.22 H new ATOM 0 HH12 ARG A 69 22.736 -23.797 -19.119 1.00 24.22 H new ATOM 0 HH21 ARG A 69 23.057 -21.299 -16.614 1.00 34.23 H new ATOM 0 HH22 ARG A 69 23.924 -22.393 -17.697 1.00 34.23 H new ATOM 539 N ASN A 70 14.904 -19.570 -17.195 1.00 54.15 N ATOM 540 CA ASN A 70 13.525 -19.185 -17.148 1.00 61.41 C ATOM 541 C ASN A 70 13.352 -17.984 -18.045 1.00 23.13 C ATOM 542 O ASN A 70 13.985 -16.956 -17.800 1.00 2.53 O ATOM 543 CB ASN A 70 13.133 -18.799 -15.722 1.00 60.44 C ATOM 544 CG ASN A 70 11.638 -18.596 -15.521 1.00 41.11 C ATOM 545 OD1 ASN A 70 10.910 -18.207 -16.429 1.00 32.20 O ATOM 546 ND2 ASN A 70 11.171 -18.844 -14.324 1.00 64.14 N ATOM 0 H ASN A 70 15.501 -19.084 -16.526 1.00 54.15 H new ATOM 0 HA ASN A 70 12.896 -20.014 -17.473 1.00 61.41 H new ATOM 0 HB2 ASN A 70 13.478 -19.575 -15.039 1.00 60.44 H new ATOM 0 HB3 ASN A 70 13.653 -17.881 -15.450 1.00 60.44 H new ATOM 0 HD21 ASN A 70 10.179 -18.715 -14.127 1.00 64.14 H new ATOM 0 HD22 ASN A 70 11.799 -19.166 -13.588 1.00 64.14 H new ATOM 547 N PRO A 71 12.493 -18.074 -19.081 1.00 5.22 N ATOM 548 CA PRO A 71 12.246 -16.961 -20.008 1.00 63.44 C ATOM 549 C PRO A 71 11.724 -15.707 -19.295 1.00 61.51 C ATOM 550 O PRO A 71 11.908 -14.597 -19.764 1.00 33.22 O ATOM 551 CB PRO A 71 11.184 -17.511 -20.977 1.00 30.55 C ATOM 552 CG PRO A 71 10.619 -18.716 -20.305 1.00 64.53 C ATOM 553 CD PRO A 71 11.718 -19.275 -19.454 1.00 1.21 C ATOM 0 HA PRO A 71 13.164 -16.645 -20.504 1.00 63.44 H new ATOM 0 HB2 PRO A 71 10.409 -16.770 -21.171 1.00 30.55 H new ATOM 0 HB3 PRO A 71 11.626 -17.769 -21.939 1.00 30.55 H new ATOM 0 HG2 PRO A 71 9.753 -18.453 -19.698 1.00 64.53 H new ATOM 0 HG3 PRO A 71 10.284 -19.449 -21.038 1.00 64.53 H new ATOM 0 HD2 PRO A 71 11.327 -19.791 -18.577 1.00 1.21 H new ATOM 0 HD3 PRO A 71 12.327 -19.994 -20.002 1.00 1.21 H new ATOM 554 N THR A 72 11.102 -15.895 -18.146 1.00 51.23 N ATOM 555 CA THR A 72 10.587 -14.772 -17.404 1.00 30.23 C ATOM 556 C THR A 72 11.611 -14.210 -16.389 1.00 52.15 C ATOM 557 O THR A 72 11.335 -13.255 -15.674 1.00 35.10 O ATOM 558 CB THR A 72 9.187 -15.054 -16.780 1.00 23.03 C ATOM 559 OG1 THR A 72 9.165 -16.312 -16.071 1.00 22.13 O ATOM 560 CG2 THR A 72 8.118 -15.084 -17.867 1.00 51.02 C ATOM 0 H THR A 72 10.945 -16.806 -17.714 1.00 51.23 H new ATOM 0 HA THR A 72 10.425 -13.974 -18.128 1.00 30.23 H new ATOM 0 HB THR A 72 8.981 -14.249 -16.074 1.00 23.03 H new ATOM 0 HG1 THR A 72 10.069 -16.689 -16.046 1.00 22.13 H new ATOM 0 HG21 THR A 72 7.146 -15.282 -17.416 1.00 51.02 H new ATOM 0 HG22 THR A 72 8.092 -14.122 -18.378 1.00 51.02 H new ATOM 0 HG23 THR A 72 8.351 -15.870 -18.585 1.00 51.02 H new ATOM 561 N CYS A 73 12.806 -14.813 -16.344 1.00 61.13 N ATOM 562 CA CYS A 73 13.901 -14.262 -15.546 1.00 34.45 C ATOM 563 C CYS A 73 14.797 -13.373 -16.401 1.00 61.31 C ATOM 564 O CYS A 73 15.882 -12.958 -15.956 1.00 10.21 O ATOM 565 CB CYS A 73 14.764 -15.360 -14.922 1.00 13.31 C ATOM 566 SG CYS A 73 13.992 -16.305 -13.569 1.00 23.01 S ATOM 0 H CYS A 73 13.035 -15.672 -16.845 1.00 61.13 H new ATOM 0 HA CYS A 73 13.441 -13.678 -14.749 1.00 34.45 H new ATOM 0 HB2 CYS A 73 15.054 -16.058 -15.707 1.00 13.31 H new ATOM 0 HB3 CYS A 73 15.680 -14.905 -14.545 1.00 13.31 H new ATOM 567 N TRP A 74 14.376 -13.087 -17.618 1.00 14.44 N ATOM 568 CA TRP A 74 15.167 -12.257 -18.506 1.00 32.34 C ATOM 569 C TRP A 74 15.020 -10.778 -18.205 1.00 64.02 C ATOM 570 O TRP A 74 14.120 -10.107 -18.699 1.00 75.53 O ATOM 571 CB TRP A 74 14.910 -12.572 -19.980 1.00 63.54 C ATOM 572 CG TRP A 74 15.554 -13.851 -20.431 1.00 42.42 C ATOM 573 CD1 TRP A 74 15.211 -15.116 -20.073 1.00 4.22 C ATOM 574 CD2 TRP A 74 16.657 -13.978 -21.336 1.00 31.23 C ATOM 575 NE1 TRP A 74 16.037 -16.020 -20.683 1.00 52.13 N ATOM 576 CE2 TRP A 74 16.929 -15.350 -21.469 1.00 70.11 C ATOM 577 CE3 TRP A 74 17.443 -13.062 -22.044 1.00 31.22 C ATOM 578 CZ2 TRP A 74 17.951 -15.832 -22.283 1.00 24.44 C ATOM 579 CZ3 TRP A 74 18.456 -13.542 -22.851 1.00 64.42 C ATOM 580 CH2 TRP A 74 18.702 -14.916 -22.964 1.00 53.23 C ATOM 0 H TRP A 74 13.495 -13.415 -18.013 1.00 14.44 H new ATOM 0 HA TRP A 74 16.209 -12.510 -18.309 1.00 32.34 H new ATOM 0 HB2 TRP A 74 13.835 -12.634 -20.150 1.00 63.54 H new ATOM 0 HB3 TRP A 74 15.282 -11.750 -20.591 1.00 63.54 H new ATOM 0 HD1 TRP A 74 14.403 -15.371 -19.403 1.00 4.22 H new ATOM 0 HE1 TRP A 74 15.993 -17.033 -20.569 1.00 52.13 H new ATOM 0 HE3 TRP A 74 17.261 -12.001 -21.961 1.00 31.22 H new ATOM 0 HZ2 TRP A 74 18.143 -16.891 -22.373 1.00 24.44 H new ATOM 0 HZ3 TRP A 74 19.069 -12.846 -23.404 1.00 64.42 H new ATOM 0 HH2 TRP A 74 19.502 -15.259 -23.603 1.00 53.23 H new ATOM 581 N ALA A 75 15.913 -10.342 -17.340 1.00 54.34 N ATOM 582 CA ALA A 75 16.137 -9.011 -16.868 1.00 20.01 C ATOM 583 C ALA A 75 17.064 -9.237 -15.695 1.00 41.12 C ATOM 584 O ALA A 75 16.806 -8.745 -14.582 1.00 11.02 O ATOM 585 CB ALA A 75 14.843 -8.327 -16.411 1.00 11.10 C ATOM 0 H ALA A 75 16.568 -10.995 -16.909 1.00 54.34 H new ATOM 0 HA ALA A 75 16.539 -8.353 -17.639 1.00 20.01 H new ATOM 0 HB1 ALA A 75 15.068 -7.319 -16.062 1.00 11.10 H new ATOM 0 HB2 ALA A 75 14.145 -8.274 -17.246 1.00 11.10 H new ATOM 0 HB3 ALA A 75 14.395 -8.901 -15.599 1.00 11.10 H new