USER MOD reduce.3.24.130724 H: found=0, std=0, add=408, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 408 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 18 THR OG1 : rot -56:sc= 1.11 USER MOD Set 1.2: A 19 LYS NZ :NH3+ -159:sc= -2.35! (180deg=-4.29!) USER MOD Single : A 1 GLY N :NH3+ 150:sc= 0.00478 (180deg=0) USER MOD Single : A 6 SER OG : rot -21:sc= 0.315 USER MOD Single : A 8 GLN : amide:sc= -0.882 K(o=-0.88,f=-0.17) USER MOD Single : A 13 SER OG : rot 165:sc= 1.14 USER MOD Single : A 14 GLN : amide:sc= -4.13! K(o=-4.1!,f=-1.5) USER MOD Single : A 22 GLN : amide:sc= -0.519 K(o=-0.52,f=0) USER MOD Single : A 24 GLN : amide:sc= -1.86 K(o=-1.9,f=0.72) USER MOD Single : A 26 ASN : amide:sc= 0.831 K(o=0.83,f=0) USER MOD Single : A 27 MET CE :methyl -141:sc= -6.51! (180deg=-9.64!) USER MOD Single : A 29 LYS NZ :NH3+ 145:sc= -0.459 (180deg=-2.61!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0724) USER MOD Single : A 42 SER OG : rot 41:sc= 0.908 USER MOD Single : A 45 GLN : amide:sc= -4.53 K(o=-4.5,f=-0.18) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.587 19.005 10.694 1.00 0.00 N ATOM 2 CA GLY A 1 5.184 18.558 10.470 1.00 0.00 C ATOM 3 C GLY A 1 4.614 17.814 11.659 1.00 0.00 C ATOM 4 O GLY A 1 5.347 17.154 12.396 1.00 0.00 O ATOM 0 H1 GLY A 1 7.092 19.032 9.785 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.585 19.955 11.118 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.065 18.340 11.336 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.560 19.426 10.256 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.147 17.914 9.591 1.00 0.00 H new ATOM 10 N ARG A 2 3.303 17.921 11.847 1.00 0.00 N ATOM 11 CA ARG A 2 2.632 17.255 12.956 1.00 0.00 C ATOM 12 C ARG A 2 1.233 16.794 12.556 1.00 0.00 C ATOM 13 O ARG A 2 0.326 16.741 13.388 1.00 0.00 O ATOM 14 CB ARG A 2 2.554 18.191 14.162 1.00 0.00 C ATOM 15 CG ARG A 2 1.880 19.520 13.861 1.00 0.00 C ATOM 16 CD ARG A 2 2.328 20.601 14.831 1.00 0.00 C ATOM 17 NE ARG A 2 3.769 20.832 14.758 1.00 0.00 N ATOM 18 CZ ARG A 2 4.442 21.584 15.624 1.00 0.00 C ATOM 19 NH1 ARG A 2 3.811 22.174 16.630 1.00 0.00 N ATOM 20 NH2 ARG A 2 5.751 21.748 15.484 1.00 0.00 N ATOM 0 H ARG A 2 2.684 18.463 11.245 1.00 0.00 H new ATOM 0 HA ARG A 2 3.214 16.374 13.225 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.011 17.691 14.964 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.562 18.380 14.530 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.113 19.825 12.841 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.798 19.402 13.919 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.800 21.529 14.611 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.057 20.313 15.847 1.00 0.00 H new ATOM 0 HE ARG A 2 4.289 20.391 13.999 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.805 22.052 16.742 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.332 22.750 17.291 1.00 0.00 H new ATOM 0 HH21 ARG A 2 6.242 21.297 14.712 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.267 22.325 16.149 1.00 0.00 H new ATOM 34 N ARG A 3 1.062 16.461 11.279 1.00 0.00 N ATOM 35 CA ARG A 3 -0.230 16.004 10.777 1.00 0.00 C ATOM 36 C ARG A 3 -0.104 14.651 10.075 1.00 0.00 C ATOM 37 O ARG A 3 -0.004 13.615 10.733 1.00 0.00 O ATOM 38 CB ARG A 3 -0.833 17.045 9.831 1.00 0.00 C ATOM 39 CG ARG A 3 -0.969 18.423 10.458 1.00 0.00 C ATOM 40 CD ARG A 3 -1.665 19.398 9.521 1.00 0.00 C ATOM 41 NE ARG A 3 -0.938 19.571 8.267 1.00 0.00 N ATOM 42 CZ ARG A 3 -1.194 20.540 7.393 1.00 0.00 C ATOM 43 NH1 ARG A 3 -2.150 21.427 7.639 1.00 0.00 N ATOM 44 NH2 ARG A 3 -0.491 20.625 6.271 1.00 0.00 N ATOM 0 H ARG A 3 1.800 16.499 10.575 1.00 0.00 H new ATOM 0 HA ARG A 3 -0.897 15.878 11.630 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -0.210 17.119 8.940 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.816 16.703 9.505 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -1.532 18.346 11.388 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.019 18.806 10.714 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -2.672 19.039 9.309 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -1.768 20.364 10.016 1.00 0.00 H new ATOM 0 HE ARG A 3 -0.191 18.911 8.049 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -2.692 21.367 8.501 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -2.343 22.169 6.966 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.246 19.947 6.078 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -0.688 21.368 5.601 1.00 0.00 H new ATOM 58 N ARG A 4 -0.102 14.662 8.742 1.00 0.00 N ATOM 59 CA ARG A 4 0.009 13.429 7.970 1.00 0.00 C ATOM 60 C ARG A 4 1.184 13.483 7.002 1.00 0.00 C ATOM 61 O ARG A 4 1.498 12.495 6.339 1.00 0.00 O ATOM 62 CB ARG A 4 -1.286 13.159 7.196 1.00 0.00 C ATOM 63 CG ARG A 4 -2.522 13.050 8.076 1.00 0.00 C ATOM 64 CD ARG A 4 -2.316 12.076 9.225 1.00 0.00 C ATOM 65 NE ARG A 4 -1.729 10.812 8.781 1.00 0.00 N ATOM 66 CZ ARG A 4 -2.209 9.617 9.112 1.00 0.00 C ATOM 67 NH1 ARG A 4 -3.297 9.520 9.867 1.00 0.00 N ATOM 68 NH2 ARG A 4 -1.604 8.517 8.687 1.00 0.00 N ATOM 0 H ARG A 4 -0.176 15.509 8.178 1.00 0.00 H new ATOM 0 HA ARG A 4 0.182 12.616 8.675 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.438 13.959 6.472 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.173 12.234 6.630 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.772 14.033 8.474 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.370 12.725 7.473 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.668 12.532 9.974 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.273 11.880 9.709 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.904 10.849 8.183 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.767 10.364 10.195 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.663 8.602 10.119 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.769 8.586 8.105 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.973 7.601 8.942 1.00 0.00 H new ATOM 82 N ARG A 5 1.830 14.640 6.917 1.00 0.00 N ATOM 83 CA ARG A 5 2.975 14.803 6.031 1.00 0.00 C ATOM 84 C ARG A 5 4.249 14.313 6.712 1.00 0.00 C ATOM 85 O ARG A 5 5.328 14.869 6.515 1.00 0.00 O ATOM 86 CB ARG A 5 3.125 16.267 5.610 1.00 0.00 C ATOM 87 CG ARG A 5 3.330 17.226 6.772 1.00 0.00 C ATOM 88 CD ARG A 5 4.731 17.817 6.765 1.00 0.00 C ATOM 89 NE ARG A 5 5.635 17.102 7.662 1.00 0.00 N ATOM 90 CZ ARG A 5 6.946 17.321 7.715 1.00 0.00 C ATOM 91 NH1 ARG A 5 7.503 18.227 6.924 1.00 0.00 N ATOM 92 NH2 ARG A 5 7.699 16.632 8.560 1.00 0.00 N ATOM 0 H ARG A 5 1.582 15.475 7.448 1.00 0.00 H new ATOM 0 HA ARG A 5 2.806 14.203 5.137 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.970 16.353 4.927 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.236 16.568 5.056 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.595 18.029 6.717 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.160 16.702 7.712 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.130 17.789 5.751 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.683 18.865 7.060 1.00 0.00 H new ATOM 0 HE ARG A 5 5.239 16.396 8.282 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.926 18.759 6.272 1.00 0.00 H new ATOM 0 HH12 ARG A 5 8.509 18.393 6.967 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.273 15.934 9.170 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.704 16.800 8.601 1.00 0.00 H new ATOM 106 N SER A 6 4.115 13.247 7.492 1.00 0.00 N ATOM 107 CA SER A 6 5.245 12.680 8.218 1.00 0.00 C ATOM 108 C SER A 6 5.130 11.171 8.314 1.00 0.00 C ATOM 109 O SER A 6 6.058 10.493 8.755 1.00 0.00 O ATOM 110 CB SER A 6 5.360 13.298 9.611 1.00 0.00 C ATOM 111 OG SER A 6 6.522 12.837 10.280 1.00 0.00 O ATOM 0 H SER A 6 3.233 12.757 7.638 1.00 0.00 H new ATOM 0 HA SER A 6 6.152 12.916 7.661 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.391 14.384 9.529 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.476 13.048 10.197 1.00 0.00 H new ATOM 0 HG SER A 6 6.820 11.995 9.876 1.00 0.00 H new ATOM 117 N VAL A 7 3.988 10.655 7.895 1.00 0.00 N ATOM 118 CA VAL A 7 3.748 9.224 7.907 1.00 0.00 C ATOM 119 C VAL A 7 2.862 8.828 6.737 1.00 0.00 C ATOM 120 O VAL A 7 2.898 7.693 6.261 1.00 0.00 O ATOM 121 CB VAL A 7 3.097 8.765 9.217 1.00 0.00 C ATOM 122 CG1 VAL A 7 3.903 9.237 10.414 1.00 0.00 C ATOM 123 CG2 VAL A 7 1.655 9.241 9.300 1.00 0.00 C ATOM 0 H VAL A 7 3.209 11.210 7.541 1.00 0.00 H new ATOM 0 HA VAL A 7 4.717 8.733 7.819 1.00 0.00 H new ATOM 0 HB VAL A 7 3.088 7.675 9.231 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.422 8.900 11.332 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.911 8.825 10.359 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.956 10.326 10.411 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.214 8.903 10.238 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.628 10.330 9.258 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.088 8.831 8.464 1.00 0.00 H new ATOM 133 N GLN A 8 2.067 9.787 6.284 1.00 0.00 N ATOM 134 CA GLN A 8 1.150 9.578 5.177 1.00 0.00 C ATOM 135 C GLN A 8 1.573 10.402 3.972 1.00 0.00 C ATOM 136 O GLN A 8 0.986 11.446 3.682 1.00 0.00 O ATOM 137 CB GLN A 8 -0.256 9.977 5.605 1.00 0.00 C ATOM 138 CG GLN A 8 -1.348 9.523 4.645 1.00 0.00 C ATOM 139 CD GLN A 8 -1.345 8.023 4.397 1.00 0.00 C ATOM 140 OE1 GLN A 8 -1.682 7.568 3.304 1.00 0.00 O ATOM 141 NE2 GLN A 8 -0.980 7.242 5.410 1.00 0.00 N ATOM 0 H GLN A 8 2.041 10.729 6.674 1.00 0.00 H new ATOM 0 HA GLN A 8 1.165 8.524 4.899 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -0.457 9.559 6.591 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -0.301 11.062 5.703 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.319 9.816 5.045 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -1.225 10.042 3.694 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.707 7.657 6.301 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.973 6.228 5.296 1.00 0.00 H new ATOM 150 N TRP A 9 2.592 9.930 3.272 1.00 0.00 N ATOM 151 CA TRP A 9 3.096 10.639 2.110 1.00 0.00 C ATOM 152 C TRP A 9 3.555 9.690 0.997 1.00 0.00 C ATOM 153 O TRP A 9 2.720 9.088 0.322 1.00 0.00 O ATOM 154 CB TRP A 9 4.208 11.597 2.537 1.00 0.00 C ATOM 155 CG TRP A 9 4.929 11.207 3.789 1.00 0.00 C ATOM 156 CD1 TRP A 9 5.325 12.056 4.753 1.00 0.00 C ATOM 157 CD2 TRP A 9 5.339 9.902 4.217 1.00 0.00 C ATOM 158 NE1 TRP A 9 5.981 11.384 5.743 1.00 0.00 N ATOM 159 CE2 TRP A 9 5.999 10.058 5.444 1.00 0.00 C ATOM 160 CE3 TRP A 9 5.218 8.628 3.690 1.00 0.00 C ATOM 161 CZ2 TRP A 9 6.540 8.989 6.149 1.00 0.00 C ATOM 162 CZ3 TRP A 9 5.744 7.567 4.388 1.00 0.00 C ATOM 163 CH2 TRP A 9 6.401 7.749 5.607 1.00 0.00 C ATOM 0 H TRP A 9 3.084 9.063 3.488 1.00 0.00 H new ATOM 0 HA TRP A 9 2.277 11.218 1.684 1.00 0.00 H new ATOM 0 HB2 TRP A 9 4.933 11.674 1.726 1.00 0.00 H new ATOM 0 HB3 TRP A 9 3.779 12.589 2.676 1.00 0.00 H new ATOM 0 HD1 TRP A 9 5.149 13.121 4.745 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.392 11.809 6.574 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.718 8.470 2.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.050 9.137 7.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.647 6.570 3.985 1.00 0.00 H new ATOM 0 HH2 TRP A 9 6.805 6.893 6.127 1.00 0.00 H new ATOM 174 N CYS A 10 4.871 9.561 0.793 1.00 0.00 N ATOM 175 CA CYS A 10 5.394 8.680 -0.254 1.00 0.00 C ATOM 176 C CYS A 10 4.780 7.292 -0.127 1.00 0.00 C ATOM 177 O CYS A 10 4.715 6.532 -1.090 1.00 0.00 O ATOM 178 CB CYS A 10 6.917 8.588 -0.170 1.00 0.00 C ATOM 179 SG CYS A 10 7.680 7.725 -1.582 1.00 0.00 S ATOM 0 H CYS A 10 5.585 10.050 1.333 1.00 0.00 H new ATOM 0 HA CYS A 10 5.125 9.100 -1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 10 7.330 9.595 -0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 10 7.190 8.072 0.750 1.00 0.00 H new ATOM 184 N ALA A 11 4.356 6.989 1.091 1.00 0.00 N ATOM 185 CA ALA A 11 3.712 5.736 1.438 1.00 0.00 C ATOM 186 C ALA A 11 2.430 5.534 0.631 1.00 0.00 C ATOM 187 O ALA A 11 1.323 5.661 1.157 1.00 0.00 O ATOM 188 CB ALA A 11 3.408 5.752 2.930 1.00 0.00 C ATOM 0 H ALA A 11 4.454 7.625 1.883 1.00 0.00 H new ATOM 0 HA ALA A 11 4.377 4.906 1.200 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.923 4.818 3.213 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.337 5.862 3.489 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.746 6.588 3.158 1.00 0.00 H new ATOM 194 N VAL A 12 2.593 5.221 -0.649 1.00 0.00 N ATOM 195 CA VAL A 12 1.460 5.005 -1.546 1.00 0.00 C ATOM 196 C VAL A 12 1.560 3.648 -2.234 1.00 0.00 C ATOM 197 O VAL A 12 0.671 3.251 -2.988 1.00 0.00 O ATOM 198 CB VAL A 12 1.390 6.104 -2.624 1.00 0.00 C ATOM 199 CG1 VAL A 12 0.044 6.084 -3.334 1.00 0.00 C ATOM 200 CG2 VAL A 12 1.656 7.471 -2.015 1.00 0.00 C ATOM 0 H VAL A 12 3.505 5.110 -1.093 1.00 0.00 H new ATOM 0 HA VAL A 12 0.557 5.038 -0.937 1.00 0.00 H new ATOM 0 HB VAL A 12 2.165 5.902 -3.364 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.020 6.869 -4.090 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.101 5.115 -3.812 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.752 6.254 -2.609 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.602 8.233 -2.793 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.908 7.680 -1.250 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.649 7.482 -1.565 1.00 0.00 H new ATOM 210 N SER A 13 2.656 2.945 -1.977 1.00 0.00 N ATOM 211 CA SER A 13 2.882 1.633 -2.567 1.00 0.00 C ATOM 212 C SER A 13 2.347 0.525 -1.665 1.00 0.00 C ATOM 213 O SER A 13 2.872 0.281 -0.579 1.00 0.00 O ATOM 214 CB SER A 13 4.375 1.420 -2.823 1.00 0.00 C ATOM 215 OG SER A 13 5.118 1.509 -1.620 1.00 0.00 O ATOM 0 H SER A 13 3.404 3.264 -1.361 1.00 0.00 H new ATOM 0 HA SER A 13 2.345 1.592 -3.515 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.533 0.443 -3.280 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.735 2.165 -3.532 1.00 0.00 H new ATOM 0 HG SER A 13 6.014 1.139 -1.761 1.00 0.00 H new ATOM 221 N GLN A 14 1.294 -0.140 -2.129 1.00 0.00 N ATOM 222 CA GLN A 14 0.680 -1.234 -1.384 1.00 0.00 C ATOM 223 C GLN A 14 1.617 -2.444 -1.287 1.00 0.00 C ATOM 224 O GLN A 14 1.654 -3.115 -0.258 1.00 0.00 O ATOM 225 CB GLN A 14 -0.634 -1.663 -2.047 1.00 0.00 C ATOM 226 CG GLN A 14 -1.442 -0.509 -2.617 1.00 0.00 C ATOM 227 CD GLN A 14 -1.629 0.620 -1.626 1.00 0.00 C ATOM 228 OE1 GLN A 14 -2.610 0.657 -0.882 1.00 0.00 O ATOM 229 NE2 GLN A 14 -0.681 1.548 -1.609 1.00 0.00 N ATOM 0 H GLN A 14 0.846 0.061 -3.023 1.00 0.00 H new ATOM 0 HA GLN A 14 0.480 -0.869 -0.377 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.412 -2.369 -2.848 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.243 -2.193 -1.315 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.943 -0.126 -3.507 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.419 -0.876 -2.932 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.114 1.476 -2.244 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.747 2.333 -0.961 1.00 0.00 H new ATOM 238 N PRO A 15 2.389 -2.744 -2.357 1.00 0.00 N ATOM 239 CA PRO A 15 3.311 -3.888 -2.370 1.00 0.00 C ATOM 240 C PRO A 15 4.267 -3.894 -1.180 1.00 0.00 C ATOM 241 O PRO A 15 4.899 -4.910 -0.890 1.00 0.00 O ATOM 242 CB PRO A 15 4.087 -3.706 -3.679 1.00 0.00 C ATOM 243 CG PRO A 15 3.171 -2.920 -4.550 1.00 0.00 C ATOM 244 CD PRO A 15 2.432 -1.998 -3.631 1.00 0.00 C ATOM 0 HA PRO A 15 2.776 -4.835 -2.300 1.00 0.00 H new ATOM 0 HB2 PRO A 15 5.027 -3.179 -3.513 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.336 -4.667 -4.130 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.729 -2.360 -5.301 1.00 0.00 H new ATOM 0 HG3 PRO A 15 2.483 -3.574 -5.086 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.947 -1.044 -3.520 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.431 -1.779 -4.002 1.00 0.00 H new ATOM 252 N GLU A 16 4.372 -2.758 -0.498 1.00 0.00 N ATOM 253 CA GLU A 16 5.252 -2.644 0.661 1.00 0.00 C ATOM 254 C GLU A 16 4.443 -2.495 1.946 1.00 0.00 C ATOM 255 O GLU A 16 4.806 -3.045 2.986 1.00 0.00 O ATOM 256 CB GLU A 16 6.197 -1.452 0.497 1.00 0.00 C ATOM 257 CG GLU A 16 7.107 -1.560 -0.717 1.00 0.00 C ATOM 258 CD GLU A 16 8.066 -0.391 -0.831 1.00 0.00 C ATOM 259 OE1 GLU A 16 9.162 -0.462 -0.236 1.00 0.00 O ATOM 260 OE2 GLU A 16 7.721 0.594 -1.517 1.00 0.00 O ATOM 0 H GLU A 16 3.861 -1.905 -0.726 1.00 0.00 H new ATOM 0 HA GLU A 16 5.842 -3.558 0.729 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.607 -0.539 0.418 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.810 -1.359 1.393 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.676 -2.488 -0.659 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.498 -1.615 -1.619 1.00 0.00 H new ATOM 267 N ALA A 17 3.346 -1.749 1.867 1.00 0.00 N ATOM 268 CA ALA A 17 2.487 -1.525 3.024 1.00 0.00 C ATOM 269 C ALA A 17 1.716 -2.786 3.397 1.00 0.00 C ATOM 270 O ALA A 17 1.784 -3.248 4.537 1.00 0.00 O ATOM 271 CB ALA A 17 1.525 -0.377 2.751 1.00 0.00 C ATOM 0 H ALA A 17 3.031 -1.289 1.013 1.00 0.00 H new ATOM 0 HA ALA A 17 3.124 -1.262 3.869 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.889 -0.220 3.622 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.091 0.532 2.547 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.905 -0.620 1.888 1.00 0.00 H new ATOM 277 N THR A 18 0.980 -3.339 2.435 1.00 0.00 N ATOM 278 CA THR A 18 0.197 -4.544 2.675 1.00 0.00 C ATOM 279 C THR A 18 1.044 -5.651 3.268 1.00 0.00 C ATOM 280 O THR A 18 0.721 -6.154 4.327 1.00 0.00 O ATOM 281 CB THR A 18 -0.467 -5.094 1.409 1.00 0.00 C ATOM 282 OG1 THR A 18 0.524 -5.390 0.417 1.00 0.00 O ATOM 283 CG2 THR A 18 -1.482 -4.116 0.848 1.00 0.00 C ATOM 0 H THR A 18 0.911 -2.972 1.486 1.00 0.00 H new ATOM 0 HA THR A 18 -0.579 -4.237 3.377 1.00 0.00 H new ATOM 0 HB THR A 18 -0.991 -6.011 1.680 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.053 -4.586 0.233 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.935 -4.537 -0.050 1.00 0.00 H new ATOM 0 HG22 THR A 18 -2.257 -3.929 1.592 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.985 -3.179 0.599 1.00 0.00 H new ATOM 291 N LYS A 19 2.111 -6.045 2.573 1.00 0.00 N ATOM 292 CA LYS A 19 2.987 -7.103 3.069 1.00 0.00 C ATOM 293 C LYS A 19 3.359 -6.836 4.519 1.00 0.00 C ATOM 294 O LYS A 19 3.070 -7.629 5.405 1.00 0.00 O ATOM 295 CB LYS A 19 4.258 -7.210 2.214 1.00 0.00 C ATOM 296 CG LYS A 19 4.637 -8.642 1.837 1.00 0.00 C ATOM 297 CD LYS A 19 3.520 -9.339 1.066 1.00 0.00 C ATOM 298 CE LYS A 19 3.487 -8.919 -0.398 1.00 0.00 C ATOM 299 NZ LYS A 19 3.277 -7.453 -0.563 1.00 0.00 N ATOM 0 H LYS A 19 2.387 -5.651 1.673 1.00 0.00 H new ATOM 0 HA LYS A 19 2.449 -8.049 3.004 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.119 -6.630 1.302 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.088 -6.757 2.757 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.544 -8.631 1.232 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.863 -9.208 2.741 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.655 -10.419 1.130 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.561 -9.109 1.531 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.423 -9.205 -0.877 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.690 -9.458 -0.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.912 -7.260 -1.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.591 -7.119 0.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.181 -6.956 -0.431 1.00 0.00 H new ATOM 313 N CYS A 20 3.947 -5.684 4.768 1.00 0.00 N ATOM 314 CA CYS A 20 4.361 -5.324 6.115 1.00 0.00 C ATOM 315 C CYS A 20 3.157 -5.277 7.072 1.00 0.00 C ATOM 316 O CYS A 20 3.285 -4.865 8.225 1.00 0.00 O ATOM 317 CB CYS A 20 5.045 -3.956 6.072 1.00 0.00 C ATOM 318 SG CYS A 20 6.490 -3.776 7.162 1.00 0.00 S ATOM 0 H CYS A 20 4.150 -4.980 4.059 1.00 0.00 H new ATOM 0 HA CYS A 20 5.053 -6.080 6.486 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.356 -3.756 5.047 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.313 -3.193 6.337 1.00 0.00 H new ATOM 323 N PHE A 21 1.992 -5.705 6.578 1.00 0.00 N ATOM 324 CA PHE A 21 0.756 -5.706 7.353 1.00 0.00 C ATOM 325 C PHE A 21 0.098 -7.084 7.321 1.00 0.00 C ATOM 326 O PHE A 21 -0.473 -7.539 8.311 1.00 0.00 O ATOM 327 CB PHE A 21 -0.196 -4.664 6.757 1.00 0.00 C ATOM 328 CG PHE A 21 -1.091 -3.993 7.756 1.00 0.00 C ATOM 329 CD1 PHE A 21 -1.808 -4.730 8.685 1.00 0.00 C ATOM 330 CD2 PHE A 21 -1.212 -2.615 7.758 1.00 0.00 C ATOM 331 CE1 PHE A 21 -2.631 -4.100 9.600 1.00 0.00 C ATOM 332 CE2 PHE A 21 -2.033 -1.980 8.671 1.00 0.00 C ATOM 333 CZ PHE A 21 -2.743 -2.724 9.594 1.00 0.00 C ATOM 0 H PHE A 21 1.883 -6.060 5.628 1.00 0.00 H new ATOM 0 HA PHE A 21 0.982 -5.462 8.391 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.393 -3.902 6.247 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.815 -5.147 6.001 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.723 -5.807 8.694 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.659 -2.029 7.039 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.186 -4.684 10.319 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.119 -0.903 8.663 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.384 -2.230 10.309 1.00 0.00 H new ATOM 343 N GLN A 22 0.199 -7.741 6.174 1.00 0.00 N ATOM 344 CA GLN A 22 -0.370 -9.062 5.977 1.00 0.00 C ATOM 345 C GLN A 22 0.726 -10.080 6.196 1.00 0.00 C ATOM 346 O GLN A 22 0.537 -11.076 6.891 1.00 0.00 O ATOM 347 CB GLN A 22 -0.952 -9.185 4.566 1.00 0.00 C ATOM 348 CG GLN A 22 -2.039 -8.164 4.267 1.00 0.00 C ATOM 349 CD GLN A 22 -2.790 -8.455 2.980 1.00 0.00 C ATOM 350 OE1 GLN A 22 -3.972 -8.135 2.855 1.00 0.00 O ATOM 351 NE2 GLN A 22 -2.109 -9.058 2.010 1.00 0.00 N ATOM 0 H GLN A 22 0.679 -7.370 5.354 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.182 -9.234 6.683 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.148 -9.072 3.839 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -1.360 -10.187 4.436 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.746 -8.141 5.096 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.591 -7.173 4.203 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.130 -9.307 2.153 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.565 -9.271 1.123 1.00 0.00 H new ATOM 360 N TRP A 23 1.876 -9.817 5.583 1.00 0.00 N ATOM 361 CA TRP A 23 3.037 -10.665 5.756 1.00 0.00 C ATOM 362 C TRP A 23 3.320 -10.763 7.250 1.00 0.00 C ATOM 363 O TRP A 23 3.684 -11.812 7.750 1.00 0.00 O ATOM 364 CB TRP A 23 4.237 -10.102 4.944 1.00 0.00 C ATOM 365 CG TRP A 23 5.592 -10.280 5.553 1.00 0.00 C ATOM 366 CD1 TRP A 23 6.588 -11.101 5.131 1.00 0.00 C ATOM 367 CD2 TRP A 23 6.103 -9.580 6.664 1.00 0.00 C ATOM 368 NE1 TRP A 23 7.679 -10.989 5.961 1.00 0.00 N ATOM 369 CE2 TRP A 23 7.401 -10.050 6.913 1.00 0.00 C ATOM 370 CE3 TRP A 23 5.569 -8.616 7.480 1.00 0.00 C ATOM 371 CZ2 TRP A 23 8.167 -9.568 7.964 1.00 0.00 C ATOM 372 CZ3 TRP A 23 6.312 -8.138 8.511 1.00 0.00 C ATOM 373 CH2 TRP A 23 7.604 -8.612 8.757 1.00 0.00 C ATOM 0 H TRP A 23 2.023 -9.021 4.962 1.00 0.00 H new ATOM 0 HA TRP A 23 2.860 -11.669 5.371 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.238 -10.576 3.962 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.072 -9.037 4.783 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.532 -11.748 4.268 1.00 0.00 H new ATOM 0 HE1 TRP A 23 8.548 -11.517 5.879 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.571 -8.242 7.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 9.167 -9.934 8.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 5.897 -7.376 9.154 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.166 -8.214 9.589 1.00 0.00 H new ATOM 384 N GLN A 24 3.095 -9.662 7.966 1.00 0.00 N ATOM 385 CA GLN A 24 3.308 -9.632 9.408 1.00 0.00 C ATOM 386 C GLN A 24 2.346 -10.583 10.112 1.00 0.00 C ATOM 387 O GLN A 24 2.642 -11.103 11.187 1.00 0.00 O ATOM 388 CB GLN A 24 3.148 -8.199 9.932 1.00 0.00 C ATOM 389 CG GLN A 24 3.547 -8.021 11.390 1.00 0.00 C ATOM 390 CD GLN A 24 4.861 -8.696 11.731 1.00 0.00 C ATOM 391 OE1 GLN A 24 4.893 -9.871 12.097 1.00 0.00 O ATOM 392 NE2 GLN A 24 5.956 -7.954 11.616 1.00 0.00 N ATOM 0 H GLN A 24 2.766 -8.782 7.570 1.00 0.00 H new ATOM 0 HA GLN A 24 4.323 -9.966 9.622 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.750 -7.530 9.318 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.109 -7.894 9.811 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.623 -6.957 11.613 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.761 -8.425 12.028 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.885 -6.984 11.309 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.868 -8.354 11.834 1.00 0.00 H new ATOM 401 N ARG A 25 1.190 -10.799 9.494 1.00 0.00 N ATOM 402 CA ARG A 25 0.180 -11.702 10.041 1.00 0.00 C ATOM 403 C ARG A 25 0.305 -13.096 9.443 1.00 0.00 C ATOM 404 O ARG A 25 -0.264 -14.056 9.959 1.00 0.00 O ATOM 405 CB ARG A 25 -1.220 -11.142 9.777 1.00 0.00 C ATOM 406 CG ARG A 25 -1.853 -10.474 10.985 1.00 0.00 C ATOM 407 CD ARG A 25 -1.626 -8.973 10.979 1.00 0.00 C ATOM 408 NE ARG A 25 -2.417 -8.307 9.949 1.00 0.00 N ATOM 409 CZ ARG A 25 -3.464 -7.530 10.208 1.00 0.00 C ATOM 410 NH1 ARG A 25 -3.850 -7.327 11.461 1.00 0.00 N ATOM 411 NH2 ARG A 25 -4.130 -6.958 9.214 1.00 0.00 N ATOM 0 H ARG A 25 0.927 -10.360 8.611 1.00 0.00 H new ATOM 0 HA ARG A 25 0.342 -11.780 11.116 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.164 -10.420 8.962 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.867 -11.952 9.441 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.923 -10.680 10.996 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.437 -10.901 11.897 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.883 -8.563 11.956 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.568 -8.766 10.815 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.151 -8.446 8.974 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.343 -7.768 12.229 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.654 -6.730 11.657 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.839 -7.114 8.249 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.933 -6.362 9.415 1.00 0.00 H new ATOM 425 N ASN A 26 1.051 -13.201 8.354 1.00 0.00 N ATOM 426 CA ASN A 26 1.263 -14.482 7.699 1.00 0.00 C ATOM 427 C ASN A 26 2.591 -15.051 8.115 1.00 0.00 C ATOM 428 O ASN A 26 2.860 -16.242 7.967 1.00 0.00 O ATOM 429 CB ASN A 26 1.197 -14.328 6.179 1.00 0.00 C ATOM 430 CG ASN A 26 -0.226 -14.351 5.657 1.00 0.00 C ATOM 431 OD1 ASN A 26 -0.773 -15.412 5.362 1.00 0.00 O ATOM 432 ND2 ASN A 26 -0.832 -13.177 5.536 1.00 0.00 N ATOM 0 H ASN A 26 1.520 -12.414 7.905 1.00 0.00 H new ATOM 0 HA ASN A 26 0.473 -15.168 8.003 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.672 -13.390 5.891 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.766 -15.131 5.710 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.789 -13.131 5.187 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.341 -12.321 5.792 1.00 0.00 H new ATOM 439 N MET A 27 3.399 -14.183 8.669 1.00 0.00 N ATOM 440 CA MET A 27 4.710 -14.547 9.129 1.00 0.00 C ATOM 441 C MET A 27 4.625 -15.243 10.471 1.00 0.00 C ATOM 442 O MET A 27 5.629 -15.696 11.019 1.00 0.00 O ATOM 443 CB MET A 27 5.559 -13.304 9.228 1.00 0.00 C ATOM 444 CG MET A 27 6.239 -12.905 7.926 1.00 0.00 C ATOM 445 SD MET A 27 6.104 -14.143 6.610 1.00 0.00 S ATOM 446 CE MET A 27 4.563 -13.701 5.812 1.00 0.00 C ATOM 0 H MET A 27 3.163 -13.201 8.813 1.00 0.00 H new ATOM 0 HA MET A 27 5.165 -15.239 8.421 1.00 0.00 H new ATOM 0 HB2 MET A 27 4.934 -12.477 9.566 1.00 0.00 H new ATOM 0 HB3 MET A 27 6.322 -13.459 9.990 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.806 -11.969 7.575 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.294 -12.714 8.123 1.00 0.00 H new ATOM 0 HE1 MET A 27 4.023 -14.607 5.537 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.955 -13.109 6.497 1.00 0.00 H new ATOM 0 HE3 MET A 27 4.772 -13.117 4.916 1.00 0.00 H new ATOM 456 N ARG A 28 3.416 -15.323 10.993 1.00 0.00 N ATOM 457 CA ARG A 28 3.188 -15.985 12.261 1.00 0.00 C ATOM 458 C ARG A 28 3.404 -17.471 12.060 1.00 0.00 C ATOM 459 O ARG A 28 3.557 -18.234 13.013 1.00 0.00 O ATOM 460 CB ARG A 28 1.772 -15.703 12.774 1.00 0.00 C ATOM 461 CG ARG A 28 0.672 -16.261 11.884 1.00 0.00 C ATOM 462 CD ARG A 28 0.252 -17.654 12.323 1.00 0.00 C ATOM 463 NE ARG A 28 -0.544 -18.329 11.305 1.00 0.00 N ATOM 464 CZ ARG A 28 -1.267 -19.422 11.536 1.00 0.00 C ATOM 465 NH1 ARG A 28 -1.295 -19.957 12.750 1.00 0.00 N ATOM 466 NH2 ARG A 28 -1.960 -19.982 10.555 1.00 0.00 N ATOM 0 H ARG A 28 2.578 -14.938 10.558 1.00 0.00 H new ATOM 0 HA ARG A 28 3.883 -15.607 13.011 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.667 -16.126 13.773 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.638 -14.625 12.868 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.191 -15.595 11.909 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.020 -16.293 10.851 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.139 -18.248 12.543 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.323 -17.585 13.247 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.547 -17.941 10.362 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.762 -19.530 13.508 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.850 -20.795 12.925 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.940 -19.575 9.620 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.513 -20.820 10.735 1.00 0.00 H new ATOM 480 N LYS A 29 3.410 -17.862 10.789 1.00 0.00 N ATOM 481 CA LYS A 29 3.612 -19.259 10.418 1.00 0.00 C ATOM 482 C LYS A 29 4.888 -19.463 9.594 1.00 0.00 C ATOM 483 O LYS A 29 5.487 -20.537 9.636 1.00 0.00 O ATOM 484 CB LYS A 29 2.405 -19.774 9.631 1.00 0.00 C ATOM 485 CG LYS A 29 2.349 -19.267 8.198 1.00 0.00 C ATOM 486 CD LYS A 29 0.977 -18.713 7.852 1.00 0.00 C ATOM 487 CE LYS A 29 0.059 -19.789 7.289 1.00 0.00 C ATOM 488 NZ LYS A 29 -0.165 -20.901 8.252 1.00 0.00 N ATOM 0 H LYS A 29 3.277 -17.231 9.999 1.00 0.00 H new ATOM 0 HA LYS A 29 3.722 -19.824 11.343 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.427 -20.864 9.621 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.492 -19.478 10.148 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.101 -18.491 8.057 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.597 -20.079 7.515 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.525 -18.279 8.744 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.083 -17.908 7.125 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.899 -19.343 7.023 1.00 0.00 H new ATOM 0 HE3 LYS A 29 0.491 -20.188 6.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.137 -21.257 8.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.507 -21.670 8.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.022 -20.554 9.222 1.00 0.00 H new ATOM 502 N VAL A 30 5.307 -18.438 8.845 1.00 0.00 N ATOM 503 CA VAL A 30 6.504 -18.561 8.007 1.00 0.00 C ATOM 504 C VAL A 30 7.661 -17.666 8.457 1.00 0.00 C ATOM 505 O VAL A 30 8.243 -17.895 9.518 1.00 0.00 O ATOM 506 CB VAL A 30 6.191 -18.271 6.541 1.00 0.00 C ATOM 507 CG1 VAL A 30 5.714 -19.525 5.845 1.00 0.00 C ATOM 508 CG2 VAL A 30 5.149 -17.191 6.446 1.00 0.00 C ATOM 0 H VAL A 30 4.845 -17.530 8.801 1.00 0.00 H new ATOM 0 HA VAL A 30 6.824 -19.597 8.121 1.00 0.00 H new ATOM 0 HB VAL A 30 7.101 -17.930 6.047 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.495 -19.301 4.801 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.491 -20.288 5.897 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.812 -19.892 6.334 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.930 -16.988 5.398 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.240 -17.517 6.950 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.521 -16.283 6.921 1.00 0.00 H new ATOM 518 N ARG A 31 8.001 -16.650 7.642 1.00 0.00 N ATOM 519 CA ARG A 31 9.105 -15.750 7.974 1.00 0.00 C ATOM 520 C ARG A 31 8.923 -15.260 9.394 1.00 0.00 C ATOM 521 O ARG A 31 7.793 -15.158 9.866 1.00 0.00 O ATOM 522 CB ARG A 31 9.176 -14.554 7.027 1.00 0.00 C ATOM 523 CG ARG A 31 9.099 -14.918 5.557 1.00 0.00 C ATOM 524 CD ARG A 31 10.408 -15.505 5.051 1.00 0.00 C ATOM 525 NE ARG A 31 10.382 -15.731 3.608 1.00 0.00 N ATOM 526 CZ ARG A 31 11.439 -16.125 2.903 1.00 0.00 C ATOM 527 NH1 ARG A 31 12.600 -16.343 3.507 1.00 0.00 N ATOM 528 NH2 ARG A 31 11.335 -16.302 1.593 1.00 0.00 N ATOM 0 H ARG A 31 7.530 -16.439 6.762 1.00 0.00 H new ATOM 0 HA ARG A 31 10.038 -16.304 7.871 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.361 -13.869 7.263 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.107 -14.016 7.208 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.294 -15.637 5.402 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.850 -14.031 4.975 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.228 -14.831 5.298 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.605 -16.447 5.563 1.00 0.00 H new ATOM 0 HE ARG A 31 9.503 -15.578 3.113 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.684 -16.209 4.515 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.409 -16.645 2.964 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.444 -16.136 1.125 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.146 -16.604 1.053 1.00 0.00 H new ATOM 542 N GLY A 32 10.007 -14.956 10.085 1.00 0.00 N ATOM 543 CA GLY A 32 9.850 -14.504 11.443 1.00 0.00 C ATOM 544 C GLY A 32 10.590 -13.214 11.795 1.00 0.00 C ATOM 545 O GLY A 32 11.077 -13.088 12.917 1.00 0.00 O ATOM 0 H GLY A 32 10.966 -15.012 9.741 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.788 -14.358 11.639 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.192 -15.293 12.112 1.00 0.00 H new ATOM 549 N PRO A 33 10.700 -12.226 10.876 1.00 0.00 N ATOM 550 CA PRO A 33 11.365 -10.966 11.164 1.00 0.00 C ATOM 551 C PRO A 33 10.366 -9.882 11.580 1.00 0.00 C ATOM 552 O PRO A 33 9.297 -9.762 10.982 1.00 0.00 O ATOM 553 CB PRO A 33 12.013 -10.619 9.824 1.00 0.00 C ATOM 554 CG PRO A 33 11.197 -11.323 8.778 1.00 0.00 C ATOM 555 CD PRO A 33 10.223 -12.239 9.488 1.00 0.00 C ATOM 0 HA PRO A 33 12.071 -11.036 11.991 1.00 0.00 H new ATOM 0 HB2 PRO A 33 12.015 -9.542 9.658 1.00 0.00 H new ATOM 0 HB3 PRO A 33 13.052 -10.948 9.796 1.00 0.00 H new ATOM 0 HG2 PRO A 33 10.662 -10.601 8.161 1.00 0.00 H new ATOM 0 HG3 PRO A 33 11.842 -11.895 8.111 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.199 -11.875 9.411 1.00 0.00 H new ATOM 0 HD3 PRO A 33 10.236 -13.244 9.067 1.00 0.00 H new ATOM 563 N PRO A 34 10.693 -9.078 12.611 1.00 0.00 N ATOM 564 CA PRO A 34 9.803 -8.015 13.089 1.00 0.00 C ATOM 565 C PRO A 34 9.853 -6.771 12.207 1.00 0.00 C ATOM 566 O PRO A 34 10.830 -6.022 12.229 1.00 0.00 O ATOM 567 CB PRO A 34 10.351 -7.709 14.482 1.00 0.00 C ATOM 568 CG PRO A 34 11.807 -8.016 14.390 1.00 0.00 C ATOM 569 CD PRO A 34 11.947 -9.138 13.392 1.00 0.00 C ATOM 0 HA PRO A 34 8.757 -8.320 13.081 1.00 0.00 H new ATOM 0 HB2 PRO A 34 10.182 -6.667 14.754 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.864 -8.320 15.242 1.00 0.00 H new ATOM 0 HG2 PRO A 34 12.369 -7.139 14.069 1.00 0.00 H new ATOM 0 HG3 PRO A 34 12.203 -8.310 15.362 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.821 -9.000 12.756 1.00 0.00 H new ATOM 0 HD3 PRO A 34 12.063 -10.102 13.888 1.00 0.00 H new ATOM 577 N VAL A 35 8.793 -6.555 11.430 1.00 0.00 N ATOM 578 CA VAL A 35 8.722 -5.400 10.538 1.00 0.00 C ATOM 579 C VAL A 35 7.319 -4.803 10.503 1.00 0.00 C ATOM 580 O VAL A 35 6.413 -5.360 9.883 1.00 0.00 O ATOM 581 CB VAL A 35 9.121 -5.766 9.094 1.00 0.00 C ATOM 582 CG1 VAL A 35 9.452 -4.512 8.301 1.00 0.00 C ATOM 583 CG2 VAL A 35 10.296 -6.735 9.077 1.00 0.00 C ATOM 0 H VAL A 35 7.974 -7.163 11.400 1.00 0.00 H new ATOM 0 HA VAL A 35 9.425 -4.670 10.938 1.00 0.00 H new ATOM 0 HB VAL A 35 8.271 -6.262 8.625 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.732 -4.788 7.284 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.580 -3.858 8.273 1.00 0.00 H new ATOM 0 HG13 VAL A 35 10.282 -3.989 8.776 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.555 -6.975 8.046 1.00 0.00 H new ATOM 0 HG22 VAL A 35 11.153 -6.276 9.569 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.022 -7.649 9.604 1.00 0.00 H new ATOM 593 N SER A 36 7.142 -3.667 11.169 1.00 0.00 N ATOM 594 CA SER A 36 5.851 -2.989 11.192 1.00 0.00 C ATOM 595 C SER A 36 5.916 -1.735 10.325 1.00 0.00 C ATOM 596 O SER A 36 5.332 -0.700 10.650 1.00 0.00 O ATOM 597 CB SER A 36 5.461 -2.629 12.626 1.00 0.00 C ATOM 598 OG SER A 36 5.588 -3.747 13.485 1.00 0.00 O ATOM 0 H SER A 36 7.875 -3.197 11.700 1.00 0.00 H new ATOM 0 HA SER A 36 5.090 -3.659 10.792 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.093 -1.817 12.985 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.434 -2.266 12.646 1.00 0.00 H new ATOM 0 HG SER A 36 5.334 -3.490 14.396 1.00 0.00 H new ATOM 604 N CYS A 37 6.642 -1.852 9.218 1.00 0.00 N ATOM 605 CA CYS A 37 6.831 -0.754 8.279 1.00 0.00 C ATOM 606 C CYS A 37 5.562 -0.443 7.482 1.00 0.00 C ATOM 607 O CYS A 37 5.207 -1.158 6.549 1.00 0.00 O ATOM 608 CB CYS A 37 7.987 -1.079 7.328 1.00 0.00 C ATOM 609 SG CYS A 37 7.677 -2.455 6.158 1.00 0.00 S ATOM 0 H CYS A 37 7.117 -2.713 8.947 1.00 0.00 H new ATOM 0 HA CYS A 37 7.070 0.137 8.860 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.226 -0.184 6.754 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.868 -1.321 7.923 1.00 0.00 H new ATOM 614 N ILE A 38 4.890 0.640 7.852 1.00 0.00 N ATOM 615 CA ILE A 38 3.672 1.056 7.168 1.00 0.00 C ATOM 616 C ILE A 38 3.559 2.578 7.119 1.00 0.00 C ATOM 617 O ILE A 38 3.522 3.171 6.040 1.00 0.00 O ATOM 618 CB ILE A 38 2.415 0.463 7.837 1.00 0.00 C ATOM 619 CG1 ILE A 38 2.588 0.415 9.358 1.00 0.00 C ATOM 620 CG2 ILE A 38 2.131 -0.926 7.283 1.00 0.00 C ATOM 621 CD1 ILE A 38 1.351 -0.051 10.096 1.00 0.00 C ATOM 0 H ILE A 38 5.168 1.247 8.623 1.00 0.00 H new ATOM 0 HA ILE A 38 3.734 0.674 6.149 1.00 0.00 H new ATOM 0 HB ILE A 38 1.564 1.106 7.613 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.417 -0.250 9.600 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.861 1.408 9.715 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.242 -1.334 7.763 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.966 -0.862 6.207 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.982 -1.578 7.481 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.548 -0.060 11.168 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.524 0.627 9.885 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.089 -1.057 9.767 1.00 0.00 H new ATOM 633 N LYS A 39 3.504 3.203 8.288 1.00 0.00 N ATOM 634 CA LYS A 39 3.406 4.659 8.376 1.00 0.00 C ATOM 635 C LYS A 39 4.734 5.262 8.832 1.00 0.00 C ATOM 636 O LYS A 39 4.767 6.179 9.654 1.00 0.00 O ATOM 637 CB LYS A 39 2.284 5.071 9.333 1.00 0.00 C ATOM 638 CG LYS A 39 2.430 4.499 10.735 1.00 0.00 C ATOM 639 CD LYS A 39 1.472 3.342 10.970 1.00 0.00 C ATOM 640 CE LYS A 39 0.036 3.824 11.112 1.00 0.00 C ATOM 641 NZ LYS A 39 -0.918 2.688 11.255 1.00 0.00 N ATOM 0 H LYS A 39 3.525 2.727 9.190 1.00 0.00 H new ATOM 0 HA LYS A 39 3.172 5.041 7.382 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.254 6.159 9.396 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.329 4.750 8.918 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.455 4.160 10.885 1.00 0.00 H new ATOM 0 HG3 LYS A 39 2.243 5.282 11.469 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.540 2.638 10.140 1.00 0.00 H new ATOM 0 HD3 LYS A 39 1.766 2.802 11.870 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.044 4.477 11.981 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.236 4.419 10.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.867 3.056 11.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.948 2.146 10.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.606 2.068 12.029 1.00 0.00 H new ATOM 655 N ARG A 40 5.827 4.734 8.289 1.00 0.00 N ATOM 656 CA ARG A 40 7.168 5.204 8.628 1.00 0.00 C ATOM 657 C ARG A 40 7.973 5.463 7.401 1.00 0.00 C ATOM 658 O ARG A 40 8.787 6.371 7.374 1.00 0.00 O ATOM 659 CB ARG A 40 7.934 4.163 9.405 1.00 0.00 C ATOM 660 CG ARG A 40 7.330 2.777 9.350 1.00 0.00 C ATOM 661 CD ARG A 40 6.195 2.621 10.355 1.00 0.00 C ATOM 662 NE ARG A 40 6.544 3.167 11.664 1.00 0.00 N ATOM 663 CZ ARG A 40 5.706 3.202 12.695 1.00 0.00 C ATOM 664 NH1 ARG A 40 4.477 2.716 12.573 1.00 0.00 N ATOM 665 NH2 ARG A 40 6.096 3.723 13.850 1.00 0.00 N ATOM 0 H ARG A 40 5.810 3.975 7.608 1.00 0.00 H new ATOM 0 HA ARG A 40 7.027 6.113 9.213 1.00 0.00 H new ATOM 0 HB2 ARG A 40 8.954 4.118 9.022 1.00 0.00 H new ATOM 0 HB3 ARG A 40 7.998 4.478 10.447 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.956 2.582 8.345 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.102 2.035 9.553 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.305 3.125 9.978 1.00 0.00 H new ATOM 0 HD3 ARG A 40 5.944 1.565 10.458 1.00 0.00 H new ATOM 0 HE ARG A 40 7.483 3.542 11.794 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.173 2.314 11.686 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.836 2.744 13.366 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.040 4.097 13.948 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.452 3.750 14.641 1.00 0.00 H new ATOM 679 N ASP A 41 7.696 4.631 6.410 1.00 0.00 N ATOM 680 CA ASP A 41 8.377 4.626 5.110 1.00 0.00 C ATOM 681 C ASP A 41 8.705 6.025 4.602 1.00 0.00 C ATOM 682 O ASP A 41 8.223 6.459 3.556 1.00 0.00 O ATOM 683 CB ASP A 41 7.515 3.899 4.075 1.00 0.00 C ATOM 684 CG ASP A 41 7.279 2.445 4.436 1.00 0.00 C ATOM 685 OD1 ASP A 41 8.107 1.595 4.048 1.00 0.00 O ATOM 686 OD2 ASP A 41 6.264 2.156 5.105 1.00 0.00 O ATOM 0 H ASP A 41 6.971 3.917 6.483 1.00 0.00 H new ATOM 0 HA ASP A 41 9.324 4.106 5.254 1.00 0.00 H new ATOM 0 HB2 ASP A 41 6.555 4.408 3.984 1.00 0.00 H new ATOM 0 HB3 ASP A 41 7.999 3.954 3.100 1.00 0.00 H new ATOM 691 N SER A 42 9.562 6.698 5.355 1.00 0.00 N ATOM 692 CA SER A 42 10.013 8.048 5.036 1.00 0.00 C ATOM 693 C SER A 42 10.556 8.118 3.608 1.00 0.00 C ATOM 694 O SER A 42 10.704 7.091 2.957 1.00 0.00 O ATOM 695 CB SER A 42 11.098 8.458 6.039 1.00 0.00 C ATOM 696 OG SER A 42 10.566 8.568 7.347 1.00 0.00 O ATOM 0 H SER A 42 9.968 6.321 6.212 1.00 0.00 H new ATOM 0 HA SER A 42 9.169 8.734 5.104 1.00 0.00 H new ATOM 0 HB2 SER A 42 11.902 7.722 6.031 1.00 0.00 H new ATOM 0 HB3 SER A 42 11.534 9.411 5.739 1.00 0.00 H new ATOM 0 HG SER A 42 9.939 7.832 7.508 1.00 0.00 H new ATOM 702 N PRO A 43 10.843 9.329 3.085 1.00 0.00 N ATOM 703 CA PRO A 43 11.388 9.496 1.730 1.00 0.00 C ATOM 704 C PRO A 43 12.635 8.642 1.471 1.00 0.00 C ATOM 705 O PRO A 43 13.206 8.689 0.380 1.00 0.00 O ATOM 706 CB PRO A 43 11.746 10.991 1.656 1.00 0.00 C ATOM 707 CG PRO A 43 11.635 11.503 3.054 1.00 0.00 C ATOM 708 CD PRO A 43 10.627 10.629 3.736 1.00 0.00 C ATOM 0 HA PRO A 43 10.667 9.175 0.978 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.754 11.133 1.266 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.068 11.523 0.989 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.598 11.459 3.563 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.317 12.546 3.063 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.796 10.578 4.812 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.610 10.992 3.590 1.00 0.00 H new ATOM 716 N ILE A 44 13.055 7.863 2.469 1.00 0.00 N ATOM 717 CA ILE A 44 14.227 7.004 2.329 1.00 0.00 C ATOM 718 C ILE A 44 13.835 5.541 2.478 1.00 0.00 C ATOM 719 O ILE A 44 14.497 4.643 1.954 1.00 0.00 O ATOM 720 CB ILE A 44 15.305 7.344 3.376 1.00 0.00 C ATOM 721 CG1 ILE A 44 15.494 8.860 3.475 1.00 0.00 C ATOM 722 CG2 ILE A 44 16.619 6.662 3.020 1.00 0.00 C ATOM 723 CD1 ILE A 44 16.413 9.285 4.601 1.00 0.00 C ATOM 0 H ILE A 44 12.601 7.811 3.381 1.00 0.00 H new ATOM 0 HA ILE A 44 14.638 7.177 1.334 1.00 0.00 H new ATOM 0 HB ILE A 44 14.977 6.976 4.348 1.00 0.00 H new ATOM 0 HG12 ILE A 44 15.895 9.230 2.531 1.00 0.00 H new ATOM 0 HG13 ILE A 44 14.521 9.331 3.615 1.00 0.00 H new ATOM 0 HG21 ILE A 44 17.372 6.910 3.768 1.00 0.00 H new ATOM 0 HG22 ILE A 44 16.474 5.582 2.996 1.00 0.00 H new ATOM 0 HG23 ILE A 44 16.953 7.005 2.041 1.00 0.00 H new ATOM 0 HD11 ILE A 44 16.499 10.372 4.610 1.00 0.00 H new ATOM 0 HD12 ILE A 44 16.003 8.946 5.553 1.00 0.00 H new ATOM 0 HD13 ILE A 44 17.399 8.844 4.452 1.00 0.00 H new ATOM 735 N GLN A 45 12.749 5.324 3.197 1.00 0.00 N ATOM 736 CA GLN A 45 12.220 3.988 3.443 1.00 0.00 C ATOM 737 C GLN A 45 11.179 3.619 2.389 1.00 0.00 C ATOM 738 O GLN A 45 10.999 2.449 2.055 1.00 0.00 O ATOM 739 CB GLN A 45 11.585 3.937 4.832 1.00 0.00 C ATOM 740 CG GLN A 45 12.575 3.767 5.970 1.00 0.00 C ATOM 741 CD GLN A 45 12.204 4.561 7.205 1.00 0.00 C ATOM 742 OE1 GLN A 45 13.076 4.975 7.968 1.00 0.00 O ATOM 743 NE2 GLN A 45 10.911 4.788 7.414 1.00 0.00 N ATOM 0 H GLN A 45 12.204 6.070 3.630 1.00 0.00 H new ATOM 0 HA GLN A 45 13.040 3.272 3.387 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.019 4.855 4.993 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.872 3.113 4.862 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.641 2.711 6.231 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.564 4.074 5.632 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.218 4.428 6.758 1.00 0.00 H new ATOM 0 HE22 GLN A 45 10.612 5.322 8.230 1.00 0.00 H new ATOM 752 N CYS A 46 10.497 4.640 1.882 1.00 0.00 N ATOM 753 CA CYS A 46 9.462 4.475 0.868 1.00 0.00 C ATOM 754 C CYS A 46 9.963 3.628 -0.295 1.00 0.00 C ATOM 755 O CYS A 46 9.285 2.705 -0.747 1.00 0.00 O ATOM 756 CB CYS A 46 9.032 5.845 0.356 1.00 0.00 C ATOM 757 SG CYS A 46 7.783 5.796 -0.966 1.00 0.00 S ATOM 0 H CYS A 46 10.647 5.609 2.164 1.00 0.00 H new ATOM 0 HA CYS A 46 8.613 3.963 1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.637 6.424 1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.911 6.374 -0.011 1.00 0.00 H new ATOM 762 N ILE A 47 11.160 3.951 -0.773 1.00 0.00 N ATOM 763 CA ILE A 47 11.759 3.234 -1.890 1.00 0.00 C ATOM 764 C ILE A 47 12.916 2.356 -1.422 1.00 0.00 C ATOM 765 O ILE A 47 14.080 2.746 -1.507 1.00 0.00 O ATOM 766 CB ILE A 47 12.266 4.214 -2.966 1.00 0.00 C ATOM 767 CG1 ILE A 47 11.251 5.346 -3.166 1.00 0.00 C ATOM 768 CG2 ILE A 47 12.524 3.473 -4.272 1.00 0.00 C ATOM 769 CD1 ILE A 47 11.651 6.351 -4.228 1.00 0.00 C ATOM 0 H ILE A 47 11.735 4.707 -0.402 1.00 0.00 H new ATOM 0 HA ILE A 47 10.984 2.600 -2.321 1.00 0.00 H new ATOM 0 HB ILE A 47 13.207 4.654 -2.635 1.00 0.00 H new ATOM 0 HG12 ILE A 47 10.287 4.913 -3.434 1.00 0.00 H new ATOM 0 HG13 ILE A 47 11.113 5.868 -2.219 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.882 4.176 -5.025 1.00 0.00 H new ATOM 0 HG22 ILE A 47 13.276 2.701 -4.110 1.00 0.00 H new ATOM 0 HG23 ILE A 47 11.599 3.011 -4.617 1.00 0.00 H new ATOM 0 HD11 ILE A 47 10.882 7.119 -4.310 1.00 0.00 H new ATOM 0 HD12 ILE A 47 12.599 6.814 -3.953 1.00 0.00 H new ATOM 0 HD13 ILE A 47 11.760 5.844 -5.187 1.00 0.00 H new ATOM 781 N GLN A 48 12.584 1.167 -0.926 1.00 0.00 N ATOM 782 CA GLN A 48 13.590 0.230 -0.439 1.00 0.00 C ATOM 783 C GLN A 48 14.340 -0.417 -1.601 1.00 0.00 C ATOM 784 O GLN A 48 13.879 -1.403 -2.178 1.00 0.00 O ATOM 785 CB GLN A 48 12.932 -0.851 0.421 1.00 0.00 C ATOM 786 CG GLN A 48 13.923 -1.799 1.076 1.00 0.00 C ATOM 787 CD GLN A 48 13.241 -2.936 1.811 1.00 0.00 C ATOM 788 OE1 GLN A 48 12.934 -2.829 2.998 1.00 0.00 O ATOM 789 NE2 GLN A 48 13.000 -4.035 1.105 1.00 0.00 N ATOM 0 H GLN A 48 11.624 0.830 -0.851 1.00 0.00 H new ATOM 0 HA GLN A 48 14.305 0.785 0.168 1.00 0.00 H new ATOM 0 HB2 GLN A 48 12.334 -0.372 1.196 1.00 0.00 H new ATOM 0 HB3 GLN A 48 12.246 -1.428 -0.199 1.00 0.00 H new ATOM 0 HG2 GLN A 48 14.586 -2.209 0.314 1.00 0.00 H new ATOM 0 HG3 GLN A 48 14.547 -1.241 1.775 1.00 0.00 H new ATOM 0 HE21 GLN A 48 13.272 -4.080 0.123 1.00 0.00 H new ATOM 0 HE22 GLN A 48 12.543 -4.834 1.545 1.00 0.00 H new ATOM 798 N ALA A 49 15.498 0.143 -1.938 1.00 0.00 N ATOM 799 CA ALA A 49 16.310 -0.382 -3.030 1.00 0.00 C ATOM 800 C ALA A 49 17.419 -1.286 -2.504 1.00 0.00 C ATOM 801 O ALA A 49 17.191 -2.511 -2.418 1.00 0.00 O ATOM 802 CB ALA A 49 16.898 0.761 -3.846 1.00 0.00 C ATOM 803 OXT ALA A 49 18.507 -0.762 -2.181 1.00 0.00 O ATOM 0 H ALA A 49 15.894 0.959 -1.471 1.00 0.00 H new ATOM 0 HA ALA A 49 15.666 -0.980 -3.675 1.00 0.00 H new ATOM 0 HB1 ALA A 49 17.502 0.355 -4.658 1.00 0.00 H new ATOM 0 HB2 ALA A 49 16.091 1.365 -4.261 1.00 0.00 H new ATOM 0 HB3 ALA A 49 17.523 1.382 -3.204 1.00 0.00 H new TER 809 ALA A 49