USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 384 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -20:sc= 0.204 USER MOD Single : A 8 GLN : amide:sc= -3.85 K(o=-3.9,f=-0.34) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -2.99 K(o=-3,f=-0.46) USER MOD Single : A 18 THR OG1 : rot -98:sc= 1.19 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.62 X(o=-1.6,f=-1.9!) USER MOD Single : A 24 GLN : amide:sc= -2.22 K(o=-2.2,f=-0.43) USER MOD Single : A 26 ASN : amide:sc= -0.0541 K(o=-0.054,f=-0.58) USER MOD Single : A 27 MET CE :methyl 151:sc= -2.02 (180deg=-3.6!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 60:sc= 0.199 USER MOD Single : A 39 LYS NZ :NH3+ -139:sc= 0.486 (180deg=-1.82) USER MOD Single : A 42 SER OG : rot -160:sc= -0.0241 USER MOD Single : A 45 GLN : amide:sc= -9.01! K(o=-9!,f=-3.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.797 9.322 9.542 1.00 0.00 N ATOM 2 CA GLY A 1 -13.003 8.892 8.781 1.00 0.00 C ATOM 3 C GLY A 1 -13.305 7.417 8.956 1.00 0.00 C ATOM 4 O GLY A 1 -12.981 6.828 9.989 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.634 10.338 9.389 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.945 9.144 10.556 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.969 8.785 9.213 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.863 9.477 9.108 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.856 9.106 7.722 1.00 0.00 H new ATOM 10 N ARG A 2 -13.925 6.820 7.944 1.00 0.00 N ATOM 11 CA ARG A 2 -14.274 5.405 7.987 1.00 0.00 C ATOM 12 C ARG A 2 -14.153 4.777 6.603 1.00 0.00 C ATOM 13 O ARG A 2 -14.677 3.692 6.353 1.00 0.00 O ATOM 14 CB ARG A 2 -15.699 5.231 8.516 1.00 0.00 C ATOM 15 CG ARG A 2 -16.755 5.885 7.641 1.00 0.00 C ATOM 16 CD ARG A 2 -18.108 5.922 8.332 1.00 0.00 C ATOM 17 NE ARG A 2 -18.077 6.734 9.545 1.00 0.00 N ATOM 18 CZ ARG A 2 -19.164 7.224 10.135 1.00 0.00 C ATOM 19 NH1 ARG A 2 -20.364 6.986 9.623 1.00 0.00 N ATOM 20 NH2 ARG A 2 -19.050 7.954 11.236 1.00 0.00 N ATOM 0 H ARG A 2 -14.196 7.295 7.083 1.00 0.00 H new ATOM 0 HA ARG A 2 -13.579 4.900 8.658 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -15.918 4.167 8.602 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -15.759 5.651 9.520 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -16.445 6.900 7.392 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -16.840 5.338 6.702 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -18.855 6.322 7.646 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -18.416 4.907 8.582 1.00 0.00 H new ATOM 0 HE ARG A 2 -17.170 6.937 9.964 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -20.455 6.426 8.775 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -21.196 7.363 10.077 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -18.128 8.140 11.631 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -19.884 8.329 11.688 1.00 0.00 H new ATOM 34 N ARG A 3 -13.458 5.471 5.708 1.00 0.00 N ATOM 35 CA ARG A 3 -13.264 4.989 4.346 1.00 0.00 C ATOM 36 C ARG A 3 -11.812 4.578 4.125 1.00 0.00 C ATOM 37 O ARG A 3 -11.479 3.393 4.161 1.00 0.00 O ATOM 38 CB ARG A 3 -13.660 6.074 3.341 1.00 0.00 C ATOM 39 CG ARG A 3 -14.994 6.737 3.649 1.00 0.00 C ATOM 40 CD ARG A 3 -16.153 5.760 3.523 1.00 0.00 C ATOM 41 NE ARG A 3 -17.427 6.377 3.885 1.00 0.00 N ATOM 42 CZ ARG A 3 -18.605 5.779 3.735 1.00 0.00 C ATOM 43 NH1 ARG A 3 -18.673 4.557 3.224 1.00 0.00 N ATOM 44 NH2 ARG A 3 -19.718 6.405 4.095 1.00 0.00 N ATOM 0 H ARG A 3 -13.019 6.371 5.902 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.899 4.116 4.195 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.882 6.837 3.319 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -13.704 5.635 2.344 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -14.972 7.146 4.659 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -15.149 7.575 2.969 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -16.207 5.390 2.499 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -15.972 4.897 4.164 1.00 0.00 H new ATOM 0 HE ARG A 3 -17.412 7.319 4.275 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -17.820 4.073 2.945 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -19.578 4.101 3.110 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -19.670 7.345 4.487 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -20.621 5.946 3.980 1.00 0.00 H new ATOM 58 N ARG A 4 -10.954 5.569 3.907 1.00 0.00 N ATOM 59 CA ARG A 4 -9.535 5.329 3.685 1.00 0.00 C ATOM 60 C ARG A 4 -8.706 6.132 4.676 1.00 0.00 C ATOM 61 O ARG A 4 -7.485 6.002 4.728 1.00 0.00 O ATOM 62 CB ARG A 4 -9.143 5.693 2.250 1.00 0.00 C ATOM 63 CG ARG A 4 -9.902 4.911 1.189 1.00 0.00 C ATOM 64 CD ARG A 4 -9.843 3.413 1.445 1.00 0.00 C ATOM 65 NE ARG A 4 -8.472 2.937 1.623 1.00 0.00 N ATOM 66 CZ ARG A 4 -7.887 2.056 0.816 1.00 0.00 C ATOM 67 NH1 ARG A 4 -8.547 1.563 -0.224 1.00 0.00 N ATOM 68 NH2 ARG A 4 -6.640 1.669 1.047 1.00 0.00 N ATOM 0 H ARG A 4 -11.221 6.553 3.880 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.337 4.268 3.837 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.315 6.758 2.095 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.075 5.521 2.120 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.942 5.237 1.171 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.483 5.129 0.207 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.427 3.175 2.334 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.304 2.885 0.610 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.934 3.301 2.410 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.506 1.859 -0.407 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.096 0.888 -0.841 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.128 2.047 1.844 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.193 0.993 0.427 1.00 0.00 H new ATOM 82 N ARG A 5 -9.380 6.976 5.451 1.00 0.00 N ATOM 83 CA ARG A 5 -8.714 7.782 6.461 1.00 0.00 C ATOM 84 C ARG A 5 -8.443 6.953 7.706 1.00 0.00 C ATOM 85 O ARG A 5 -8.635 7.411 8.833 1.00 0.00 O ATOM 86 CB ARG A 5 -9.568 8.998 6.801 1.00 0.00 C ATOM 87 CG ARG A 5 -9.650 9.993 5.662 1.00 0.00 C ATOM 88 CD ARG A 5 -8.317 10.689 5.448 1.00 0.00 C ATOM 89 NE ARG A 5 -7.940 11.511 6.595 1.00 0.00 N ATOM 90 CZ ARG A 5 -6.980 12.431 6.560 1.00 0.00 C ATOM 91 NH1 ARG A 5 -6.308 12.653 5.438 1.00 0.00 N ATOM 92 NH2 ARG A 5 -6.691 13.131 7.650 1.00 0.00 N ATOM 0 H ARG A 5 -10.389 7.118 5.396 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.758 8.126 6.066 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -10.573 8.669 7.063 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.155 9.492 7.680 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.947 9.480 4.747 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.420 10.734 5.877 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.543 9.943 5.266 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.373 11.314 4.557 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.441 11.372 7.472 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.527 12.117 4.598 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.573 13.359 5.415 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.205 12.964 8.515 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.955 13.836 7.623 1.00 0.00 H new ATOM 106 N SER A 6 -7.993 5.725 7.484 1.00 0.00 N ATOM 107 CA SER A 6 -7.682 4.807 8.571 1.00 0.00 C ATOM 108 C SER A 6 -6.511 3.914 8.203 1.00 0.00 C ATOM 109 O SER A 6 -5.934 3.242 9.058 1.00 0.00 O ATOM 110 CB SER A 6 -8.906 3.966 8.937 1.00 0.00 C ATOM 111 OG SER A 6 -8.650 3.156 10.069 1.00 0.00 O ATOM 0 H SER A 6 -7.834 5.340 6.553 1.00 0.00 H new ATOM 0 HA SER A 6 -7.400 5.398 9.443 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.753 4.621 9.139 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.184 3.337 8.092 1.00 0.00 H new ATOM 0 HG SER A 6 -7.682 3.060 10.190 1.00 0.00 H new ATOM 117 N VAL A 7 -6.168 3.916 6.924 1.00 0.00 N ATOM 118 CA VAL A 7 -5.053 3.123 6.424 1.00 0.00 C ATOM 119 C VAL A 7 -4.386 3.812 5.250 1.00 0.00 C ATOM 120 O VAL A 7 -3.316 3.411 4.801 1.00 0.00 O ATOM 121 CB VAL A 7 -5.490 1.721 5.989 1.00 0.00 C ATOM 122 CG1 VAL A 7 -6.383 1.093 7.034 1.00 0.00 C ATOM 123 CG2 VAL A 7 -6.170 1.764 4.631 1.00 0.00 C ATOM 0 H VAL A 7 -6.649 4.461 6.209 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.348 3.027 7.250 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.601 1.098 5.893 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.683 0.098 6.706 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.842 1.017 7.977 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.270 1.711 7.174 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.472 0.757 4.343 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.050 2.405 4.685 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.477 2.161 3.889 1.00 0.00 H new ATOM 133 N GLN A 8 -5.046 4.842 4.753 1.00 0.00 N ATOM 134 CA GLN A 8 -4.560 5.594 3.617 1.00 0.00 C ATOM 135 C GLN A 8 -4.602 7.080 3.922 1.00 0.00 C ATOM 136 O GLN A 8 -5.405 7.830 3.365 1.00 0.00 O ATOM 137 CB GLN A 8 -5.421 5.264 2.406 1.00 0.00 C ATOM 138 CG GLN A 8 -4.977 5.938 1.119 1.00 0.00 C ATOM 139 CD GLN A 8 -5.547 5.271 -0.122 1.00 0.00 C ATOM 140 OE1 GLN A 8 -4.953 5.338 -1.199 1.00 0.00 O ATOM 141 NE2 GLN A 8 -6.695 4.612 0.019 1.00 0.00 N ATOM 0 H GLN A 8 -5.933 5.178 5.127 1.00 0.00 H new ATOM 0 HA GLN A 8 -3.526 5.324 3.405 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.418 4.184 2.256 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.450 5.554 2.617 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.284 6.984 1.137 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.888 5.926 1.065 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.156 4.580 0.928 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.113 4.139 -0.782 1.00 0.00 H new ATOM 150 N TRP A 9 -3.726 7.491 4.822 1.00 0.00 N ATOM 151 CA TRP A 9 -3.643 8.878 5.238 1.00 0.00 C ATOM 152 C TRP A 9 -2.223 9.390 5.105 1.00 0.00 C ATOM 153 O TRP A 9 -1.963 10.593 5.058 1.00 0.00 O ATOM 154 CB TRP A 9 -4.133 9.026 6.683 1.00 0.00 C ATOM 155 CG TRP A 9 -4.265 7.746 7.444 1.00 0.00 C ATOM 156 CD1 TRP A 9 -5.354 7.356 8.122 1.00 0.00 C ATOM 157 CD2 TRP A 9 -3.298 6.705 7.621 1.00 0.00 C ATOM 158 NE1 TRP A 9 -5.145 6.153 8.723 1.00 0.00 N ATOM 159 CE2 TRP A 9 -3.893 5.720 8.424 1.00 0.00 C ATOM 160 CE3 TRP A 9 -2.003 6.502 7.184 1.00 0.00 C ATOM 161 CZ2 TRP A 9 -3.232 4.553 8.794 1.00 0.00 C ATOM 162 CZ3 TRP A 9 -1.355 5.350 7.537 1.00 0.00 C ATOM 163 CH2 TRP A 9 -1.966 4.382 8.332 1.00 0.00 C ATOM 0 H TRP A 9 -3.056 6.875 5.282 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.284 9.475 4.589 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -3.444 9.679 7.218 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -5.102 9.525 6.672 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -6.273 7.920 8.183 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -5.820 5.656 9.304 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.509 7.242 6.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -3.706 3.814 9.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.345 5.187 7.191 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.425 3.482 8.585 1.00 0.00 H new ATOM 174 N CYS A 10 -1.325 8.440 5.052 1.00 0.00 N ATOM 175 CA CYS A 10 0.094 8.677 4.951 1.00 0.00 C ATOM 176 C CYS A 10 0.696 7.493 4.221 1.00 0.00 C ATOM 177 O CYS A 10 1.733 7.577 3.562 1.00 0.00 O ATOM 178 CB CYS A 10 0.681 8.817 6.354 1.00 0.00 C ATOM 179 SG CYS A 10 0.845 10.541 6.925 1.00 0.00 S ATOM 0 H CYS A 10 -1.568 7.450 5.079 1.00 0.00 H new ATOM 0 HA CYS A 10 0.312 9.595 4.406 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.050 8.272 7.056 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.663 8.344 6.374 1.00 0.00 H new ATOM 184 N ALA A 11 -0.013 6.381 4.377 1.00 0.00 N ATOM 185 CA ALA A 11 0.335 5.104 3.790 1.00 0.00 C ATOM 186 C ALA A 11 0.133 5.108 2.278 1.00 0.00 C ATOM 187 O ALA A 11 -0.820 4.522 1.764 1.00 0.00 O ATOM 188 CB ALA A 11 -0.519 4.028 4.443 1.00 0.00 C ATOM 0 H ALA A 11 -0.868 6.348 4.932 1.00 0.00 H new ATOM 0 HA ALA A 11 1.392 4.904 3.967 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.272 3.057 4.014 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.325 4.011 5.516 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.573 4.244 4.268 1.00 0.00 H new ATOM 194 N VAL A 12 1.038 5.776 1.575 1.00 0.00 N ATOM 195 CA VAL A 12 0.975 5.857 0.121 1.00 0.00 C ATOM 196 C VAL A 12 1.411 4.541 -0.520 1.00 0.00 C ATOM 197 O VAL A 12 1.044 4.240 -1.657 1.00 0.00 O ATOM 198 CB VAL A 12 1.863 7.000 -0.411 1.00 0.00 C ATOM 199 CG1 VAL A 12 1.731 7.131 -1.921 1.00 0.00 C ATOM 200 CG2 VAL A 12 1.514 8.312 0.277 1.00 0.00 C ATOM 0 H VAL A 12 1.827 6.271 1.990 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.062 6.059 -0.146 1.00 0.00 H new ATOM 0 HB VAL A 12 2.901 6.759 -0.183 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.367 7.944 -2.273 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.038 6.199 -2.395 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.694 7.344 -2.178 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.151 9.107 -0.111 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.469 8.557 0.085 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.671 8.213 1.351 1.00 0.00 H new ATOM 210 N SER A 13 2.190 3.755 0.219 1.00 0.00 N ATOM 211 CA SER A 13 2.681 2.473 -0.280 1.00 0.00 C ATOM 212 C SER A 13 1.582 1.414 -0.265 1.00 0.00 C ATOM 213 O SER A 13 0.664 1.465 0.555 1.00 0.00 O ATOM 214 CB SER A 13 3.870 1.995 0.556 1.00 0.00 C ATOM 215 OG SER A 13 4.921 2.944 0.538 1.00 0.00 O ATOM 0 H SER A 13 2.495 3.983 1.165 1.00 0.00 H new ATOM 0 HA SER A 13 3.002 2.621 -1.311 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.550 1.822 1.583 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.230 1.042 0.170 1.00 0.00 H new ATOM 0 HG SER A 13 5.668 2.615 1.081 1.00 0.00 H new ATOM 221 N GLN A 14 1.689 0.454 -1.180 1.00 0.00 N ATOM 222 CA GLN A 14 0.715 -0.628 -1.286 1.00 0.00 C ATOM 223 C GLN A 14 1.406 -1.984 -1.463 1.00 0.00 C ATOM 224 O GLN A 14 1.190 -2.896 -0.667 1.00 0.00 O ATOM 225 CB GLN A 14 -0.245 -0.377 -2.453 1.00 0.00 C ATOM 226 CG GLN A 14 -1.669 -0.092 -2.020 1.00 0.00 C ATOM 227 CD GLN A 14 -1.793 1.200 -1.240 1.00 0.00 C ATOM 228 OE1 GLN A 14 -2.658 1.334 -0.373 1.00 0.00 O ATOM 229 NE2 GLN A 14 -0.928 2.159 -1.545 1.00 0.00 N ATOM 0 H GLN A 14 2.445 0.404 -1.862 1.00 0.00 H new ATOM 0 HA GLN A 14 0.147 -0.651 -0.356 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.122 0.465 -3.039 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.241 -1.248 -3.109 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.310 -0.043 -2.900 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.031 -0.918 -1.408 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.228 2.003 -2.271 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.963 3.052 -1.054 1.00 0.00 H new ATOM 238 N PRO A 15 2.250 -2.141 -2.507 1.00 0.00 N ATOM 239 CA PRO A 15 2.960 -3.402 -2.764 1.00 0.00 C ATOM 240 C PRO A 15 4.020 -3.684 -1.709 1.00 0.00 C ATOM 241 O PRO A 15 4.686 -4.720 -1.739 1.00 0.00 O ATOM 242 CB PRO A 15 3.615 -3.169 -4.129 1.00 0.00 C ATOM 243 CG PRO A 15 3.775 -1.692 -4.221 1.00 0.00 C ATOM 244 CD PRO A 15 2.588 -1.112 -3.510 1.00 0.00 C ATOM 0 HA PRO A 15 2.291 -4.262 -2.740 1.00 0.00 H new ATOM 0 HB2 PRO A 15 4.577 -3.677 -4.199 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.993 -3.552 -4.938 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.707 -1.369 -3.756 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.807 -1.365 -5.260 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.828 -0.158 -3.041 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.759 -0.931 -4.194 1.00 0.00 H new ATOM 252 N GLU A 16 4.164 -2.754 -0.775 1.00 0.00 N ATOM 253 CA GLU A 16 5.142 -2.880 0.295 1.00 0.00 C ATOM 254 C GLU A 16 4.462 -2.851 1.659 1.00 0.00 C ATOM 255 O GLU A 16 4.808 -3.623 2.553 1.00 0.00 O ATOM 256 CB GLU A 16 6.161 -1.747 0.195 1.00 0.00 C ATOM 257 CG GLU A 16 7.191 -1.953 -0.903 1.00 0.00 C ATOM 258 CD GLU A 16 8.237 -0.857 -0.935 1.00 0.00 C ATOM 259 OE1 GLU A 16 9.269 -1.002 -0.246 1.00 0.00 O ATOM 260 OE2 GLU A 16 8.027 0.145 -1.650 1.00 0.00 O ATOM 0 H GLU A 16 3.611 -1.898 -0.738 1.00 0.00 H new ATOM 0 HA GLU A 16 5.652 -3.838 0.189 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.634 -0.810 0.017 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.676 -1.646 1.151 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.683 -2.915 -0.759 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.685 -1.995 -1.867 1.00 0.00 H new ATOM 267 N ALA A 17 3.492 -1.957 1.806 1.00 0.00 N ATOM 268 CA ALA A 17 2.759 -1.824 3.059 1.00 0.00 C ATOM 269 C ALA A 17 1.944 -3.080 3.355 1.00 0.00 C ATOM 270 O ALA A 17 2.052 -3.652 4.441 1.00 0.00 O ATOM 271 CB ALA A 17 1.865 -0.596 3.015 1.00 0.00 C ATOM 0 H ALA A 17 3.195 -1.313 1.073 1.00 0.00 H new ATOM 0 HA ALA A 17 3.480 -1.701 3.867 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.322 -0.507 3.956 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.476 0.294 2.863 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.154 -0.693 2.194 1.00 0.00 H new ATOM 277 N THR A 18 1.119 -3.497 2.392 1.00 0.00 N ATOM 278 CA THR A 18 0.299 -4.696 2.554 1.00 0.00 C ATOM 279 C THR A 18 1.098 -5.829 3.149 1.00 0.00 C ATOM 280 O THR A 18 0.695 -6.386 4.153 1.00 0.00 O ATOM 281 CB THR A 18 -0.298 -5.209 1.240 1.00 0.00 C ATOM 282 OG1 THR A 18 0.700 -5.233 0.214 1.00 0.00 O ATOM 283 CG2 THR A 18 -1.477 -4.365 0.806 1.00 0.00 C ATOM 0 H THR A 18 1.002 -3.023 1.496 1.00 0.00 H new ATOM 0 HA THR A 18 -0.510 -4.389 3.217 1.00 0.00 H new ATOM 0 HB THR A 18 -0.655 -6.225 1.409 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.622 -4.426 -0.337 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.879 -4.754 -0.130 1.00 0.00 H new ATOM 0 HG22 THR A 18 -2.250 -4.397 1.574 1.00 0.00 H new ATOM 0 HG23 THR A 18 -1.153 -3.335 0.661 1.00 0.00 H new ATOM 291 N LYS A 19 2.200 -6.205 2.502 1.00 0.00 N ATOM 292 CA LYS A 19 3.043 -7.265 3.026 1.00 0.00 C ATOM 293 C LYS A 19 3.347 -6.979 4.482 1.00 0.00 C ATOM 294 O LYS A 19 3.033 -7.763 5.362 1.00 0.00 O ATOM 295 CB LYS A 19 4.341 -7.380 2.228 1.00 0.00 C ATOM 296 CG LYS A 19 4.861 -8.803 2.151 1.00 0.00 C ATOM 297 CD LYS A 19 3.882 -9.693 1.409 1.00 0.00 C ATOM 298 CE LYS A 19 4.115 -9.641 -0.089 1.00 0.00 C ATOM 299 NZ LYS A 19 3.312 -10.663 -0.812 1.00 0.00 N ATOM 0 H LYS A 19 2.523 -5.794 1.626 1.00 0.00 H new ATOM 0 HA LYS A 19 2.514 -8.214 2.938 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.176 -7.004 1.219 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.100 -6.745 2.685 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.827 -8.816 1.645 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.023 -9.191 3.157 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.984 -10.720 1.759 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.862 -9.380 1.632 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.860 -8.649 -0.462 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.173 -9.797 -0.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.500 -10.594 -1.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.573 -11.612 -0.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.300 -10.499 -0.635 1.00 0.00 H new ATOM 313 N CYS A 20 3.920 -5.819 4.733 1.00 0.00 N ATOM 314 CA CYS A 20 4.245 -5.406 6.087 1.00 0.00 C ATOM 315 C CYS A 20 3.008 -5.467 6.992 1.00 0.00 C ATOM 316 O CYS A 20 3.099 -5.262 8.203 1.00 0.00 O ATOM 317 CB CYS A 20 4.752 -3.971 6.053 1.00 0.00 C ATOM 318 SG CYS A 20 6.558 -3.784 6.052 1.00 0.00 S ATOM 0 H CYS A 20 4.172 -5.141 4.014 1.00 0.00 H new ATOM 0 HA CYS A 20 5.004 -6.080 6.484 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.353 -3.483 5.164 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.349 -3.440 6.916 1.00 0.00 H new ATOM 323 N PHE A 21 1.859 -5.749 6.386 1.00 0.00 N ATOM 324 CA PHE A 21 0.592 -5.814 7.096 1.00 0.00 C ATOM 325 C PHE A 21 0.030 -7.237 7.090 1.00 0.00 C ATOM 326 O PHE A 21 -0.639 -7.657 8.035 1.00 0.00 O ATOM 327 CB PHE A 21 -0.393 -4.851 6.434 1.00 0.00 C ATOM 328 CG PHE A 21 -1.329 -4.201 7.401 1.00 0.00 C ATOM 329 CD1 PHE A 21 -2.401 -4.904 7.919 1.00 0.00 C ATOM 330 CD2 PHE A 21 -1.131 -2.887 7.798 1.00 0.00 C ATOM 331 CE1 PHE A 21 -3.267 -4.315 8.818 1.00 0.00 C ATOM 332 CE2 PHE A 21 -1.997 -2.292 8.697 1.00 0.00 C ATOM 333 CZ PHE A 21 -3.064 -3.006 9.208 1.00 0.00 C ATOM 0 H PHE A 21 1.783 -5.939 5.387 1.00 0.00 H new ATOM 0 HA PHE A 21 0.750 -5.527 8.136 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.165 -4.079 5.905 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.973 -5.393 5.687 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.563 -5.928 7.616 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.297 -2.326 7.403 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.100 -4.876 9.215 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.839 -1.268 9.000 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.738 -2.541 9.912 1.00 0.00 H new ATOM 343 N GLN A 22 0.310 -7.969 6.016 1.00 0.00 N ATOM 344 CA GLN A 22 -0.142 -9.344 5.864 1.00 0.00 C ATOM 345 C GLN A 22 0.958 -10.262 6.371 1.00 0.00 C ATOM 346 O GLN A 22 0.719 -11.165 7.173 1.00 0.00 O ATOM 347 CB GLN A 22 -0.463 -9.628 4.393 1.00 0.00 C ATOM 348 CG GLN A 22 -1.469 -8.656 3.797 1.00 0.00 C ATOM 349 CD GLN A 22 -1.779 -8.953 2.341 1.00 0.00 C ATOM 350 OE1 GLN A 22 -2.073 -8.047 1.562 1.00 0.00 O ATOM 351 NE2 GLN A 22 -1.721 -10.227 1.967 1.00 0.00 N ATOM 0 H GLN A 22 0.857 -7.624 5.227 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.052 -9.515 6.440 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.459 -9.587 3.813 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.851 -10.642 4.303 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.392 -8.694 4.376 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.081 -7.641 3.882 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.473 -10.947 2.646 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.925 -10.485 1.001 1.00 0.00 H new ATOM 360 N TRP A 23 2.165 -10.015 5.875 1.00 0.00 N ATOM 361 CA TRP A 23 3.347 -10.742 6.306 1.00 0.00 C ATOM 362 C TRP A 23 3.451 -10.635 7.824 1.00 0.00 C ATOM 363 O TRP A 23 3.973 -11.526 8.491 1.00 0.00 O ATOM 364 CB TRP A 23 4.599 -10.151 5.621 1.00 0.00 C ATOM 365 CG TRP A 23 5.847 -10.216 6.436 1.00 0.00 C ATOM 366 CD1 TRP A 23 6.886 -11.078 6.294 1.00 0.00 C ATOM 367 CD2 TRP A 23 6.185 -9.359 7.508 1.00 0.00 C ATOM 368 NE1 TRP A 23 7.840 -10.831 7.251 1.00 0.00 N ATOM 369 CE2 TRP A 23 7.428 -9.772 8.009 1.00 0.00 C ATOM 370 CE3 TRP A 23 5.539 -8.291 8.096 1.00 0.00 C ATOM 371 CZ2 TRP A 23 8.035 -9.140 9.082 1.00 0.00 C ATOM 372 CZ3 TRP A 23 6.132 -7.665 9.150 1.00 0.00 C ATOM 373 CH2 TRP A 23 7.372 -8.087 9.643 1.00 0.00 C ATOM 0 H TRP A 23 2.349 -9.306 5.165 1.00 0.00 H new ATOM 0 HA TRP A 23 3.275 -11.793 6.025 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.766 -10.680 4.683 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.400 -9.109 5.369 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.953 -11.847 5.538 1.00 0.00 H new ATOM 0 HE1 TRP A 23 8.709 -11.351 7.375 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.580 -7.958 7.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 8.993 -9.467 9.459 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 5.635 -6.826 9.615 1.00 0.00 H new ATOM 0 HH2 TRP A 23 7.812 -7.570 10.483 1.00 0.00 H new ATOM 384 N GLN A 24 2.949 -9.515 8.355 1.00 0.00 N ATOM 385 CA GLN A 24 2.954 -9.261 9.791 1.00 0.00 C ATOM 386 C GLN A 24 1.946 -10.167 10.477 1.00 0.00 C ATOM 387 O GLN A 24 2.161 -10.626 11.601 1.00 0.00 O ATOM 388 CB GLN A 24 2.635 -7.796 10.074 1.00 0.00 C ATOM 389 CG GLN A 24 2.881 -7.386 11.517 1.00 0.00 C ATOM 390 CD GLN A 24 4.241 -7.809 12.035 1.00 0.00 C ATOM 391 OE1 GLN A 24 4.406 -8.916 12.547 1.00 0.00 O ATOM 392 NE2 GLN A 24 5.221 -6.921 11.919 1.00 0.00 N ATOM 0 H GLN A 24 2.532 -8.767 7.802 1.00 0.00 H new ATOM 0 HA GLN A 24 3.947 -9.476 10.185 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.239 -7.168 9.419 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.591 -7.606 9.824 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.788 -6.303 11.601 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.107 -7.822 12.149 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.040 -6.015 11.488 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.155 -7.145 12.261 1.00 0.00 H new ATOM 401 N ARG A 25 0.840 -10.415 9.786 1.00 0.00 N ATOM 402 CA ARG A 25 -0.204 -11.289 10.293 1.00 0.00 C ATOM 403 C ARG A 25 0.245 -12.729 10.152 1.00 0.00 C ATOM 404 O ARG A 25 -0.299 -13.634 10.783 1.00 0.00 O ATOM 405 CB ARG A 25 -1.508 -11.047 9.531 1.00 0.00 C ATOM 406 CG ARG A 25 -2.695 -10.749 10.434 1.00 0.00 C ATOM 407 CD ARG A 25 -2.817 -9.261 10.728 1.00 0.00 C ATOM 408 NE ARG A 25 -1.602 -8.715 11.329 1.00 0.00 N ATOM 409 CZ ARG A 25 -1.596 -7.689 12.175 1.00 0.00 C ATOM 410 NH1 ARG A 25 -2.735 -7.111 12.531 1.00 0.00 N ATOM 411 NH2 ARG A 25 -0.448 -7.242 12.667 1.00 0.00 N ATOM 0 H ARG A 25 0.645 -10.019 8.867 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.386 -11.075 11.346 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.367 -10.213 8.843 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.734 -11.925 8.926 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.611 -11.103 9.960 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.587 -11.298 11.370 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.035 -8.726 9.803 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.659 -9.093 11.399 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.709 -9.145 11.086 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.620 -7.453 12.156 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.727 -6.324 13.180 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.430 -7.685 12.396 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.443 -6.455 13.316 1.00 0.00 H new ATOM 425 N ASN A 26 1.245 -12.922 9.305 1.00 0.00 N ATOM 426 CA ASN A 26 1.830 -14.230 9.091 1.00 0.00 C ATOM 427 C ASN A 26 3.043 -14.359 9.997 1.00 0.00 C ATOM 428 O ASN A 26 3.475 -15.455 10.338 1.00 0.00 O ATOM 429 CB ASN A 26 2.233 -14.401 7.625 1.00 0.00 C ATOM 430 CG ASN A 26 1.048 -14.298 6.685 1.00 0.00 C ATOM 431 OD1 ASN A 26 -0.064 -14.705 7.022 1.00 0.00 O ATOM 432 ND2 ASN A 26 1.278 -13.745 5.499 1.00 0.00 N ATOM 0 H ASN A 26 1.670 -12.178 8.751 1.00 0.00 H new ATOM 0 HA ASN A 26 1.105 -15.009 9.327 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.969 -13.641 7.362 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.714 -15.370 7.494 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.517 -13.644 4.827 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.215 -13.421 5.260 1.00 0.00 H new ATOM 439 N MET A 27 3.561 -13.203 10.405 1.00 0.00 N ATOM 440 CA MET A 27 4.720 -13.120 11.284 1.00 0.00 C ATOM 441 C MET A 27 4.427 -13.782 12.623 1.00 0.00 C ATOM 442 O MET A 27 5.309 -13.929 13.468 1.00 0.00 O ATOM 443 CB MET A 27 5.076 -11.653 11.515 1.00 0.00 C ATOM 444 CG MET A 27 6.564 -11.360 11.468 1.00 0.00 C ATOM 445 SD MET A 27 7.099 -10.271 12.802 1.00 0.00 S ATOM 446 CE MET A 27 6.643 -11.239 14.240 1.00 0.00 C ATOM 0 H MET A 27 3.185 -12.295 10.133 1.00 0.00 H new ATOM 0 HA MET A 27 5.554 -13.638 10.811 1.00 0.00 H new ATOM 0 HB2 MET A 27 4.573 -11.046 10.762 1.00 0.00 H new ATOM 0 HB3 MET A 27 4.687 -11.345 12.485 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.117 -12.297 11.525 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.810 -10.903 10.510 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.315 -11.004 15.065 1.00 0.00 H new ATOM 0 HE2 MET A 27 5.619 -11.002 14.528 1.00 0.00 H new ATOM 0 HE3 MET A 27 6.717 -12.300 14.003 1.00 0.00 H new ATOM 456 N ARG A 28 3.177 -14.175 12.804 1.00 0.00 N ATOM 457 CA ARG A 28 2.745 -14.818 14.036 1.00 0.00 C ATOM 458 C ARG A 28 3.100 -16.295 14.000 1.00 0.00 C ATOM 459 O ARG A 28 3.349 -16.914 15.034 1.00 0.00 O ATOM 460 CB ARG A 28 1.238 -14.649 14.224 1.00 0.00 C ATOM 461 CG ARG A 28 0.423 -15.428 13.211 1.00 0.00 C ATOM 462 CD ARG A 28 -1.040 -15.505 13.602 1.00 0.00 C ATOM 463 NE ARG A 28 -1.659 -16.708 13.062 1.00 0.00 N ATOM 464 CZ ARG A 28 -2.969 -16.928 13.049 1.00 0.00 C ATOM 465 NH1 ARG A 28 -3.804 -16.029 13.554 1.00 0.00 N ATOM 466 NH2 ARG A 28 -3.447 -18.052 12.532 1.00 0.00 N ATOM 0 H ARG A 28 2.439 -14.059 12.109 1.00 0.00 H new ATOM 0 HA ARG A 28 3.257 -14.347 14.875 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.964 -14.973 15.228 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.985 -13.591 14.150 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.513 -14.956 12.233 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.827 -16.436 13.117 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.131 -15.500 14.688 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.566 -14.624 13.234 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.049 -17.425 12.670 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.441 -15.164 13.955 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.809 -16.203 13.542 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.809 -18.747 12.145 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.453 -18.221 12.522 1.00 0.00 H new ATOM 480 N LYS A 29 3.117 -16.847 12.794 1.00 0.00 N ATOM 481 CA LYS A 29 3.436 -18.260 12.607 1.00 0.00 C ATOM 482 C LYS A 29 4.810 -18.463 11.961 1.00 0.00 C ATOM 483 O LYS A 29 5.545 -19.377 12.335 1.00 0.00 O ATOM 484 CB LYS A 29 2.363 -18.935 11.751 1.00 0.00 C ATOM 485 CG LYS A 29 2.205 -18.312 10.373 1.00 0.00 C ATOM 486 CD LYS A 29 1.349 -19.173 9.458 1.00 0.00 C ATOM 487 CE LYS A 29 -0.088 -19.264 9.950 1.00 0.00 C ATOM 488 NZ LYS A 29 -0.946 -20.049 9.019 1.00 0.00 N ATOM 0 H LYS A 29 2.915 -16.341 11.932 1.00 0.00 H new ATOM 0 HA LYS A 29 3.463 -18.716 13.596 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.611 -19.990 11.638 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.408 -18.886 12.275 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.753 -17.325 10.470 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.188 -18.170 9.924 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.363 -18.758 8.450 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.776 -20.174 9.396 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.105 -19.727 10.937 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.498 -18.260 10.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.917 -20.087 9.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.951 -19.594 8.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.570 -21.015 8.932 1.00 0.00 H new ATOM 502 N VAL A 30 5.155 -17.614 10.994 1.00 0.00 N ATOM 503 CA VAL A 30 6.431 -17.742 10.291 1.00 0.00 C ATOM 504 C VAL A 30 7.462 -16.693 10.693 1.00 0.00 C ATOM 505 O VAL A 30 8.070 -16.782 11.761 1.00 0.00 O ATOM 506 CB VAL A 30 6.253 -17.668 8.778 1.00 0.00 C ATOM 507 CG1 VAL A 30 5.947 -19.036 8.211 1.00 0.00 C ATOM 508 CG2 VAL A 30 5.153 -16.698 8.430 1.00 0.00 C ATOM 0 H VAL A 30 4.574 -16.836 10.681 1.00 0.00 H new ATOM 0 HA VAL A 30 6.804 -18.723 10.586 1.00 0.00 H new ATOM 0 HB VAL A 30 7.185 -17.314 8.337 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.823 -18.963 7.131 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.769 -19.716 8.437 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.028 -19.417 8.656 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.036 -16.654 7.347 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.219 -17.030 8.883 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.408 -15.708 8.808 1.00 0.00 H new ATOM 518 N ARG A 31 7.663 -15.707 9.810 1.00 0.00 N ATOM 519 CA ARG A 31 8.629 -14.645 10.034 1.00 0.00 C ATOM 520 C ARG A 31 8.533 -14.126 11.453 1.00 0.00 C ATOM 521 O ARG A 31 7.488 -14.238 12.094 1.00 0.00 O ATOM 522 CB ARG A 31 8.407 -13.509 9.040 1.00 0.00 C ATOM 523 CG ARG A 31 8.600 -13.933 7.595 1.00 0.00 C ATOM 524 CD ARG A 31 10.018 -14.416 7.331 1.00 0.00 C ATOM 525 NE ARG A 31 10.195 -14.861 5.951 1.00 0.00 N ATOM 526 CZ ARG A 31 11.347 -14.786 5.293 1.00 0.00 C ATOM 527 NH1 ARG A 31 12.425 -14.291 5.888 1.00 0.00 N ATOM 528 NH2 ARG A 31 11.424 -15.208 4.038 1.00 0.00 N ATOM 0 H ARG A 31 7.159 -15.630 8.927 1.00 0.00 H new ATOM 0 HA ARG A 31 9.629 -15.053 9.883 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.398 -13.117 9.165 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.095 -12.695 9.268 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.895 -14.728 7.352 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.374 -13.094 6.937 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.721 -13.611 7.546 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.254 -15.236 8.010 1.00 0.00 H new ATOM 0 HE ARG A 31 9.388 -15.252 5.465 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.371 -13.967 6.854 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.308 -14.235 5.380 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.598 -15.591 3.577 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.309 -15.150 3.534 1.00 0.00 H new ATOM 542 N GLY A 32 9.624 -13.570 11.952 1.00 0.00 N ATOM 543 CA GLY A 32 9.608 -13.063 13.300 1.00 0.00 C ATOM 544 C GLY A 32 10.141 -11.633 13.496 1.00 0.00 C ATOM 545 O GLY A 32 10.055 -11.123 14.613 1.00 0.00 O ATOM 0 H GLY A 32 10.508 -13.463 11.454 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.582 -13.099 13.667 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.195 -13.736 13.926 1.00 0.00 H new ATOM 549 N PRO A 33 10.700 -10.936 12.469 1.00 0.00 N ATOM 550 CA PRO A 33 11.215 -9.570 12.663 1.00 0.00 C ATOM 551 C PRO A 33 10.100 -8.536 12.851 1.00 0.00 C ATOM 552 O PRO A 33 9.189 -8.447 12.029 1.00 0.00 O ATOM 553 CB PRO A 33 11.988 -9.289 11.373 1.00 0.00 C ATOM 554 CG PRO A 33 11.362 -10.167 10.349 1.00 0.00 C ATOM 555 CD PRO A 33 10.890 -11.396 11.077 1.00 0.00 C ATOM 0 HA PRO A 33 11.821 -9.497 13.566 1.00 0.00 H new ATOM 0 HB2 PRO A 33 11.915 -8.239 11.090 1.00 0.00 H new ATOM 0 HB3 PRO A 33 13.048 -9.514 11.491 1.00 0.00 H new ATOM 0 HG2 PRO A 33 10.529 -9.661 9.860 1.00 0.00 H new ATOM 0 HG3 PRO A 33 12.079 -10.428 9.570 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.962 -11.779 10.653 1.00 0.00 H new ATOM 0 HD3 PRO A 33 11.623 -12.201 11.019 1.00 0.00 H new ATOM 563 N PRO A 34 10.162 -7.725 13.933 1.00 0.00 N ATOM 564 CA PRO A 34 9.145 -6.698 14.215 1.00 0.00 C ATOM 565 C PRO A 34 9.112 -5.601 13.153 1.00 0.00 C ATOM 566 O PRO A 34 10.157 -5.139 12.694 1.00 0.00 O ATOM 567 CB PRO A 34 9.577 -6.119 15.567 1.00 0.00 C ATOM 568 CG PRO A 34 11.032 -6.427 15.666 1.00 0.00 C ATOM 569 CD PRO A 34 11.223 -7.737 14.957 1.00 0.00 C ATOM 0 HA PRO A 34 8.140 -7.119 14.220 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.396 -5.045 15.613 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.020 -6.572 16.387 1.00 0.00 H new ATOM 0 HG2 PRO A 34 11.630 -5.642 15.204 1.00 0.00 H new ATOM 0 HG3 PRO A 34 11.347 -6.497 16.707 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.214 -7.811 14.509 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.116 -8.582 15.637 1.00 0.00 H new ATOM 577 N VAL A 35 7.905 -5.186 12.768 1.00 0.00 N ATOM 578 CA VAL A 35 7.731 -4.161 11.757 1.00 0.00 C ATOM 579 C VAL A 35 6.497 -3.306 12.041 1.00 0.00 C ATOM 580 O VAL A 35 5.519 -3.766 12.631 1.00 0.00 O ATOM 581 CB VAL A 35 7.612 -4.791 10.353 1.00 0.00 C ATOM 582 CG1 VAL A 35 7.063 -3.797 9.340 1.00 0.00 C ATOM 583 CG2 VAL A 35 8.961 -5.321 9.889 1.00 0.00 C ATOM 0 H VAL A 35 7.032 -5.551 13.148 1.00 0.00 H new ATOM 0 HA VAL A 35 8.613 -3.521 11.788 1.00 0.00 H new ATOM 0 HB VAL A 35 6.910 -5.622 10.424 1.00 0.00 H new ATOM 0 HG11 VAL A 35 6.993 -4.275 8.363 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.073 -3.466 9.654 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.729 -2.937 9.276 1.00 0.00 H new ATOM 0 HG21 VAL A 35 8.857 -5.761 8.897 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.679 -4.502 9.849 1.00 0.00 H new ATOM 0 HG23 VAL A 35 9.314 -6.079 10.588 1.00 0.00 H new ATOM 593 N SER A 36 6.574 -2.061 11.610 1.00 0.00 N ATOM 594 CA SER A 36 5.505 -1.091 11.764 1.00 0.00 C ATOM 595 C SER A 36 5.566 -0.184 10.554 1.00 0.00 C ATOM 596 O SER A 36 5.632 1.041 10.664 1.00 0.00 O ATOM 597 CB SER A 36 5.670 -0.295 13.059 1.00 0.00 C ATOM 598 OG SER A 36 6.896 0.415 13.071 1.00 0.00 O ATOM 0 H SER A 36 7.396 -1.688 11.134 1.00 0.00 H new ATOM 0 HA SER A 36 4.536 -1.586 11.828 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.841 0.404 13.167 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.630 -0.972 13.913 1.00 0.00 H new ATOM 0 HG SER A 36 6.919 1.040 12.317 1.00 0.00 H new ATOM 604 N CYS A 37 5.548 -0.830 9.396 1.00 0.00 N ATOM 605 CA CYS A 37 5.670 -0.163 8.115 1.00 0.00 C ATOM 606 C CYS A 37 4.839 1.104 7.991 1.00 0.00 C ATOM 607 O CYS A 37 5.321 2.182 8.340 1.00 0.00 O ATOM 608 CB CYS A 37 5.342 -1.130 6.984 1.00 0.00 C ATOM 609 SG CYS A 37 6.817 -1.768 6.110 1.00 0.00 S ATOM 0 H CYS A 37 5.447 -1.842 9.323 1.00 0.00 H new ATOM 0 HA CYS A 37 6.709 0.158 8.041 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.779 -1.971 7.389 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.694 -0.628 6.266 1.00 0.00 H new ATOM 614 N ILE A 38 3.598 1.013 7.500 1.00 0.00 N ATOM 615 CA ILE A 38 2.834 2.240 7.296 1.00 0.00 C ATOM 616 C ILE A 38 1.344 2.149 7.580 1.00 0.00 C ATOM 617 O ILE A 38 0.842 2.887 8.424 1.00 0.00 O ATOM 618 CB ILE A 38 3.066 2.771 5.873 1.00 0.00 C ATOM 619 CG1 ILE A 38 4.460 2.348 5.383 1.00 0.00 C ATOM 620 CG2 ILE A 38 2.928 4.286 5.848 1.00 0.00 C ATOM 621 CD1 ILE A 38 4.706 2.627 3.917 1.00 0.00 C ATOM 0 H ILE A 38 3.123 0.146 7.248 1.00 0.00 H new ATOM 0 HA ILE A 38 3.217 2.933 8.045 1.00 0.00 H new ATOM 0 HB ILE A 38 2.315 2.348 5.206 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.215 2.868 5.973 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.591 1.282 5.567 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.095 4.650 4.834 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.926 4.566 6.174 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.664 4.730 6.518 1.00 0.00 H new ATOM 0 HD11 ILE A 38 5.711 2.301 3.648 1.00 0.00 H new ATOM 0 HD12 ILE A 38 3.975 2.086 3.316 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.609 3.696 3.729 1.00 0.00 H new ATOM 633 N LYS A 39 0.619 1.293 6.880 1.00 0.00 N ATOM 634 CA LYS A 39 -0.818 1.182 7.129 1.00 0.00 C ATOM 635 C LYS A 39 -1.057 0.909 8.613 1.00 0.00 C ATOM 636 O LYS A 39 -2.188 0.940 9.097 1.00 0.00 O ATOM 637 CB LYS A 39 -1.443 0.072 6.292 1.00 0.00 C ATOM 638 CG LYS A 39 -1.085 0.117 4.820 1.00 0.00 C ATOM 639 CD LYS A 39 -1.167 -1.270 4.204 1.00 0.00 C ATOM 640 CE LYS A 39 -2.608 -1.731 4.038 1.00 0.00 C ATOM 641 NZ LYS A 39 -3.195 -2.215 5.319 1.00 0.00 N ATOM 0 H LYS A 39 0.984 0.678 6.153 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.289 2.123 6.844 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.133 -0.891 6.699 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.527 0.126 6.391 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -1.761 0.793 4.297 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.078 0.516 4.698 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -0.673 -1.266 3.233 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -0.629 -1.979 4.833 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.209 -0.907 3.653 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.649 -2.529 3.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -3.764 -3.067 5.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.431 -2.443 5.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.801 -1.474 5.725 1.00 0.00 H new ATOM 655 N ARG A 40 0.040 0.637 9.317 1.00 0.00 N ATOM 656 CA ARG A 40 0.018 0.363 10.747 1.00 0.00 C ATOM 657 C ARG A 40 -0.418 1.610 11.521 1.00 0.00 C ATOM 658 O ARG A 40 -1.218 2.405 11.026 1.00 0.00 O ATOM 659 CB ARG A 40 1.406 -0.116 11.216 1.00 0.00 C ATOM 660 CG ARG A 40 2.283 -0.707 10.111 1.00 0.00 C ATOM 661 CD ARG A 40 1.593 -1.849 9.374 1.00 0.00 C ATOM 662 NE ARG A 40 1.682 -3.109 10.111 1.00 0.00 N ATOM 663 CZ ARG A 40 0.742 -3.554 10.941 1.00 0.00 C ATOM 664 NH1 ARG A 40 -0.362 -2.848 11.143 1.00 0.00 N ATOM 665 NH2 ARG A 40 0.904 -4.709 11.570 1.00 0.00 N ATOM 0 H ARG A 40 0.973 0.601 8.906 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.704 -0.429 10.944 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.932 0.725 11.669 1.00 0.00 H new ATOM 0 HB3 ARG A 40 1.273 -0.866 11.996 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.544 0.076 9.400 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.216 -1.068 10.544 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.545 -1.596 9.213 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.046 -1.972 8.390 1.00 0.00 H new ATOM 0 HE ARG A 40 2.516 -3.682 9.981 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.494 -1.959 10.661 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.079 -3.194 11.780 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.750 -5.258 11.418 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.183 -5.049 12.206 1.00 0.00 H new ATOM 679 N ASP A 41 0.105 1.787 12.734 1.00 0.00 N ATOM 680 CA ASP A 41 -0.274 2.924 13.560 1.00 0.00 C ATOM 681 C ASP A 41 0.873 3.328 14.469 1.00 0.00 C ATOM 682 O ASP A 41 0.738 3.335 15.694 1.00 0.00 O ATOM 683 CB ASP A 41 -1.518 2.584 14.378 1.00 0.00 C ATOM 684 CG ASP A 41 -2.068 3.783 15.126 1.00 0.00 C ATOM 685 OD1 ASP A 41 -2.745 4.620 14.492 1.00 0.00 O ATOM 686 OD2 ASP A 41 -1.823 3.883 16.346 1.00 0.00 O ATOM 0 H ASP A 41 0.787 1.160 13.161 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.504 3.769 12.911 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.288 2.189 13.715 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.276 1.795 15.090 1.00 0.00 H new ATOM 691 N SER A 42 2.003 3.658 13.869 1.00 0.00 N ATOM 692 CA SER A 42 3.176 4.039 14.628 1.00 0.00 C ATOM 693 C SER A 42 3.705 5.386 14.170 1.00 0.00 C ATOM 694 O SER A 42 3.318 5.891 13.121 1.00 0.00 O ATOM 695 CB SER A 42 4.270 2.987 14.457 1.00 0.00 C ATOM 696 OG SER A 42 3.908 1.762 15.071 1.00 0.00 O ATOM 0 H SER A 42 2.131 3.669 12.857 1.00 0.00 H new ATOM 0 HA SER A 42 2.891 4.111 15.678 1.00 0.00 H new ATOM 0 HB2 SER A 42 4.457 2.823 13.396 1.00 0.00 H new ATOM 0 HB3 SER A 42 5.200 3.353 14.892 1.00 0.00 H new ATOM 0 HG SER A 42 4.712 1.225 15.230 1.00 0.00 H new ATOM 702 N PRO A 43 4.581 6.002 14.971 1.00 0.00 N ATOM 703 CA PRO A 43 5.191 7.271 14.616 1.00 0.00 C ATOM 704 C PRO A 43 6.326 7.067 13.625 1.00 0.00 C ATOM 705 O PRO A 43 7.192 7.930 13.470 1.00 0.00 O ATOM 706 CB PRO A 43 5.722 7.784 15.951 1.00 0.00 C ATOM 707 CG PRO A 43 6.033 6.553 16.728 1.00 0.00 C ATOM 708 CD PRO A 43 5.027 5.522 16.294 1.00 0.00 C ATOM 0 HA PRO A 43 4.498 7.961 14.135 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.610 8.401 15.814 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.982 8.399 16.462 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.050 6.213 16.530 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.962 6.740 17.800 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.473 4.530 16.230 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.196 5.453 16.996 1.00 0.00 H new ATOM 716 N ILE A 44 6.317 5.912 12.954 1.00 0.00 N ATOM 717 CA ILE A 44 7.360 5.594 11.983 1.00 0.00 C ATOM 718 C ILE A 44 6.756 5.361 10.605 1.00 0.00 C ATOM 719 O ILE A 44 7.186 4.479 9.861 1.00 0.00 O ATOM 720 CB ILE A 44 8.162 4.346 12.408 1.00 0.00 C ATOM 721 CG1 ILE A 44 8.370 4.339 13.925 1.00 0.00 C ATOM 722 CG2 ILE A 44 9.504 4.307 11.685 1.00 0.00 C ATOM 723 CD1 ILE A 44 9.050 3.090 14.445 1.00 0.00 C ATOM 0 H ILE A 44 5.605 5.190 13.065 1.00 0.00 H new ATOM 0 HA ILE A 44 8.038 6.447 11.942 1.00 0.00 H new ATOM 0 HB ILE A 44 7.595 3.457 12.133 1.00 0.00 H new ATOM 0 HG12 ILE A 44 8.966 5.208 14.204 1.00 0.00 H new ATOM 0 HG13 ILE A 44 7.402 4.445 14.415 1.00 0.00 H new ATOM 0 HG21 ILE A 44 10.059 3.421 11.995 1.00 0.00 H new ATOM 0 HG22 ILE A 44 9.336 4.272 10.609 1.00 0.00 H new ATOM 0 HG23 ILE A 44 10.078 5.200 11.934 1.00 0.00 H new ATOM 0 HD11 ILE A 44 9.162 3.160 15.527 1.00 0.00 H new ATOM 0 HD12 ILE A 44 8.446 2.217 14.198 1.00 0.00 H new ATOM 0 HD13 ILE A 44 10.033 2.992 13.984 1.00 0.00 H new ATOM 735 N GLN A 45 5.751 6.161 10.274 1.00 0.00 N ATOM 736 CA GLN A 45 5.071 6.043 8.992 1.00 0.00 C ATOM 737 C GLN A 45 4.491 7.379 8.542 1.00 0.00 C ATOM 738 O GLN A 45 4.918 7.948 7.537 1.00 0.00 O ATOM 739 CB GLN A 45 3.954 5.015 9.113 1.00 0.00 C ATOM 740 CG GLN A 45 3.258 5.060 10.460 1.00 0.00 C ATOM 741 CD GLN A 45 2.021 4.199 10.514 1.00 0.00 C ATOM 742 OE1 GLN A 45 0.909 4.673 10.278 1.00 0.00 O ATOM 743 NE2 GLN A 45 2.209 2.926 10.824 1.00 0.00 N ATOM 0 H GLN A 45 5.389 6.900 10.877 1.00 0.00 H new ATOM 0 HA GLN A 45 5.798 5.726 8.245 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.221 5.187 8.325 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.365 4.018 8.955 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.954 4.735 11.233 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.987 6.091 10.688 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.150 2.580 11.011 1.00 0.00 H new ATOM 0 HE22 GLN A 45 1.413 2.291 10.876 1.00 0.00 H new ATOM 752 N CYS A 46 3.515 7.871 9.296 1.00 0.00 N ATOM 753 CA CYS A 46 2.854 9.127 8.979 1.00 0.00 C ATOM 754 C CYS A 46 3.638 10.311 9.540 1.00 0.00 C ATOM 755 O CYS A 46 3.142 11.052 10.389 1.00 0.00 O ATOM 756 CB CYS A 46 1.433 9.120 9.544 1.00 0.00 C ATOM 757 SG CYS A 46 0.369 10.451 8.900 1.00 0.00 S ATOM 0 H CYS A 46 3.163 7.414 10.137 1.00 0.00 H new ATOM 0 HA CYS A 46 2.810 9.232 7.895 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.970 8.159 9.321 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.485 9.204 10.630 1.00 0.00 H new