USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 211 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 6 ASN : amide:sc= 0 X(o=0,f=-0.0051) USER MOD Single : A 13 SER OG : rot 75:sc= 0.0307 USER MOD Single : A 16 SER OG : rot -82:sc= 1.22 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 31.074 19.425 17.688 1.00 0.00 N ATOM 62 CA ASN A 6 30.301 19.116 16.485 1.00 0.00 C ATOM 63 C ASN A 6 28.826 19.463 16.677 1.00 0.00 C ATOM 64 O ASN A 6 28.206 19.063 17.666 1.00 0.00 O ATOM 65 CB ASN A 6 30.401 17.621 16.176 1.00 0.00 C ATOM 66 CG ASN A 6 31.767 17.202 15.667 1.00 0.00 C ATOM 67 OD1 ASN A 6 32.301 17.756 14.717 1.00 0.00 O ATOM 68 ND2 ASN A 6 32.392 16.239 16.297 1.00 0.00 N ATOM 0 HA ASN A 6 30.709 19.708 15.666 1.00 0.00 H new ATOM 0 HB2 ASN A 6 30.168 17.055 17.078 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.648 17.360 15.432 1.00 0.00 H new ATOM 0 HD21 ASN A 6 33.323 15.952 15.995 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.948 15.776 17.090 1.00 0.00 H new ATOM 75 N LEU A 7 28.240 20.167 15.713 1.00 0.00 N ATOM 76 CA LEU A 7 26.931 20.782 15.866 1.00 0.00 C ATOM 77 C LEU A 7 25.844 20.019 15.138 1.00 0.00 C ATOM 78 O LEU A 7 24.844 19.695 15.745 1.00 0.00 O ATOM 79 CB LEU A 7 27.009 22.257 15.477 1.00 0.00 C ATOM 80 CG LEU A 7 26.428 23.128 16.591 1.00 0.00 C ATOM 81 CD1 LEU A 7 27.302 23.125 17.848 1.00 0.00 C ATOM 82 CD2 LEU A 7 26.344 24.560 16.067 1.00 0.00 C ATOM 0 H LEU A 7 28.665 20.326 14.799 1.00 0.00 H new ATOM 0 HA LEU A 7 26.640 20.733 16.915 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.046 22.537 15.290 1.00 0.00 H new ATOM 0 HB3 LEU A 7 26.461 22.426 14.550 1.00 0.00 H new ATOM 0 HG LEU A 7 25.451 22.729 16.864 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.846 23.758 18.609 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.390 22.107 18.228 1.00 0.00 H new ATOM 0 HD13 LEU A 7 28.293 23.508 17.603 1.00 0.00 H new ATOM 0 HD21 LEU A 7 25.932 25.207 16.841 1.00 0.00 H new ATOM 0 HD22 LEU A 7 27.341 24.907 15.796 1.00 0.00 H new ATOM 0 HD23 LEU A 7 25.699 24.589 15.189 1.00 0.00 H new ATOM 94 N ARG A 8 26.096 19.518 13.940 1.00 0.00 N ATOM 95 CA ARG A 8 25.262 18.448 13.323 1.00 0.00 C ATOM 96 C ARG A 8 25.452 17.044 13.926 1.00 0.00 C ATOM 97 O ARG A 8 25.116 16.023 13.328 1.00 0.00 O ATOM 98 CB ARG A 8 25.365 18.518 11.800 1.00 0.00 C ATOM 99 CG ARG A 8 24.430 19.632 11.304 1.00 0.00 C ATOM 100 CD ARG A 8 23.098 19.098 10.745 1.00 0.00 C ATOM 101 NE ARG A 8 21.960 19.128 11.688 1.00 0.00 N ATOM 102 CZ ARG A 8 20.802 18.512 11.502 1.00 0.00 C ATOM 103 NH1 ARG A 8 20.602 17.690 10.510 1.00 0.00 N ATOM 104 NH2 ARG A 8 19.794 18.710 12.298 1.00 0.00 N ATOM 0 H ARG A 8 26.873 19.825 13.355 1.00 0.00 H new ATOM 0 HA ARG A 8 24.224 18.653 13.587 1.00 0.00 H new ATOM 0 HB2 ARG A 8 26.392 18.722 11.498 1.00 0.00 H new ATOM 0 HB3 ARG A 8 25.086 17.562 11.356 1.00 0.00 H new ATOM 0 HG2 ARG A 8 24.224 20.318 12.126 1.00 0.00 H new ATOM 0 HG3 ARG A 8 24.938 20.207 10.529 1.00 0.00 H new ATOM 0 HD2 ARG A 8 22.833 19.681 9.863 1.00 0.00 H new ATOM 0 HD3 ARG A 8 23.248 18.070 10.414 1.00 0.00 H new ATOM 0 HE ARG A 8 22.075 19.664 12.548 1.00 0.00 H new ATOM 0 HH11 ARG A 8 21.351 17.502 9.844 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.696 17.234 10.400 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.885 19.351 13.086 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.912 18.224 12.135 1.00 0.00 H new ATOM 118 N ALA A 9 25.896 17.047 15.175 1.00 0.00 N ATOM 119 CA ALA A 9 25.810 16.004 16.179 1.00 0.00 C ATOM 120 C ALA A 9 25.122 16.549 17.449 1.00 0.00 C ATOM 121 O ALA A 9 24.239 15.891 18.000 1.00 0.00 O ATOM 122 CB ALA A 9 27.240 15.535 16.457 1.00 0.00 C ATOM 0 H ALA A 9 26.375 17.868 15.545 1.00 0.00 H new ATOM 0 HA ALA A 9 25.208 15.163 15.836 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.225 14.747 17.210 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.682 15.150 15.538 1.00 0.00 H new ATOM 0 HB3 ALA A 9 27.833 16.373 16.822 1.00 0.00 H new ATOM 128 N CYS A 10 25.447 17.782 17.863 1.00 0.00 N ATOM 129 CA CYS A 10 24.836 18.409 19.050 1.00 0.00 C ATOM 130 C CYS A 10 23.362 18.790 18.845 1.00 0.00 C ATOM 131 O CYS A 10 22.512 18.508 19.684 1.00 0.00 O ATOM 132 CB CYS A 10 25.591 19.675 19.447 1.00 0.00 C ATOM 133 SG CYS A 10 24.994 20.314 21.027 1.00 0.00 S ATOM 0 H CYS A 10 26.134 18.370 17.392 1.00 0.00 H new ATOM 0 HA CYS A 10 24.895 17.655 19.834 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.657 19.460 19.517 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.469 20.434 18.674 1.00 0.00 H new ATOM 138 N GLU A 11 23.043 19.413 17.710 1.00 0.00 N ATOM 139 CA GLU A 11 21.687 19.752 17.267 1.00 0.00 C ATOM 140 C GLU A 11 20.745 18.541 17.283 1.00 0.00 C ATOM 141 O GLU A 11 19.551 18.696 17.522 1.00 0.00 O ATOM 142 CB GLU A 11 21.713 20.322 15.837 1.00 0.00 C ATOM 143 CG GLU A 11 22.393 21.689 15.628 1.00 0.00 C ATOM 144 CD GLU A 11 22.259 22.194 14.178 1.00 0.00 C ATOM 145 OE1 GLU A 11 21.776 21.448 13.293 1.00 0.00 O ATOM 146 OE2 GLU A 11 22.599 23.369 13.906 1.00 0.00 O ATOM 0 H GLU A 11 23.755 19.709 17.042 1.00 0.00 H new ATOM 0 HA GLU A 11 21.313 20.495 17.971 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.212 19.596 15.195 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.683 20.402 15.488 1.00 0.00 H new ATOM 0 HG2 GLU A 11 21.952 22.419 16.307 1.00 0.00 H new ATOM 0 HG3 GLU A 11 23.449 21.610 15.887 1.00 0.00 H new ATOM 153 N LEU A 12 21.282 17.338 17.063 1.00 0.00 N ATOM 154 CA LEU A 12 20.541 16.076 17.120 1.00 0.00 C ATOM 155 C LEU A 12 20.282 15.635 18.571 1.00 0.00 C ATOM 156 O LEU A 12 19.211 15.120 18.886 1.00 0.00 O ATOM 157 CB LEU A 12 21.325 14.986 16.355 1.00 0.00 C ATOM 158 CG LEU A 12 21.976 15.381 15.008 1.00 0.00 C ATOM 159 CD1 LEU A 12 22.616 14.135 14.394 1.00 0.00 C ATOM 160 CD2 LEU A 12 20.956 15.922 14.008 1.00 0.00 C ATOM 0 H LEU A 12 22.268 17.212 16.835 1.00 0.00 H new ATOM 0 HA LEU A 12 19.569 16.226 16.649 1.00 0.00 H new ATOM 0 HB2 LEU A 12 22.112 14.615 17.012 1.00 0.00 H new ATOM 0 HB3 LEU A 12 20.647 14.153 16.168 1.00 0.00 H new ATOM 0 HG LEU A 12 22.708 16.163 15.211 1.00 0.00 H new ATOM 0 HD11 LEU A 12 23.080 14.396 13.443 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.374 13.743 15.072 1.00 0.00 H new ATOM 0 HD13 LEU A 12 21.851 13.377 14.229 1.00 0.00 H new ATOM 0 HD21 LEU A 12 21.462 16.185 13.079 1.00 0.00 H new ATOM 0 HD22 LEU A 12 20.203 15.160 13.808 1.00 0.00 H new ATOM 0 HD23 LEU A 12 20.475 16.808 14.422 1.00 0.00 H new ATOM 172 N SER A 13 21.238 15.870 19.472 1.00 0.00 N ATOM 173 CA SER A 13 21.138 15.567 20.905 1.00 0.00 C ATOM 174 C SER A 13 20.206 16.547 21.628 1.00 0.00 C ATOM 175 O SER A 13 19.311 16.109 22.350 1.00 0.00 O ATOM 176 CB SER A 13 22.536 15.562 21.538 1.00 0.00 C ATOM 177 OG SER A 13 23.350 14.602 20.883 1.00 0.00 O ATOM 0 H SER A 13 22.132 16.290 19.218 1.00 0.00 H new ATOM 0 HA SER A 13 20.700 14.575 21.014 1.00 0.00 H new ATOM 0 HB2 SER A 13 22.986 16.551 21.458 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.465 15.329 22.600 1.00 0.00 H new ATOM 0 HG SER A 13 23.621 14.947 20.007 1.00 0.00 H new ATOM 183 N CYS A 14 20.334 17.852 21.363 1.00 0.00 N ATOM 184 CA CYS A 14 19.472 18.934 21.867 1.00 0.00 C ATOM 185 C CYS A 14 18.024 18.874 21.345 1.00 0.00 C ATOM 186 O CYS A 14 17.122 19.414 21.992 1.00 0.00 O ATOM 187 CB CYS A 14 20.126 20.277 21.506 1.00 0.00 C ATOM 188 SG CYS A 14 21.640 20.654 22.421 1.00 0.00 S ATOM 0 H CYS A 14 21.079 18.203 20.761 1.00 0.00 H new ATOM 0 HA CYS A 14 19.388 18.816 22.947 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.352 20.280 20.440 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.404 21.075 21.681 1.00 0.00 H new ATOM 193 N ARG A 15 17.764 18.155 20.242 1.00 0.00 N ATOM 194 CA ARG A 15 16.413 17.939 19.703 1.00 0.00 C ATOM 195 C ARG A 15 15.493 17.210 20.691 1.00 0.00 C ATOM 196 O ARG A 15 14.273 17.371 20.639 1.00 0.00 O ATOM 197 CB ARG A 15 16.531 17.187 18.364 1.00 0.00 C ATOM 198 CG ARG A 15 15.349 17.488 17.440 1.00 0.00 C ATOM 199 CD ARG A 15 15.394 18.931 16.901 1.00 0.00 C ATOM 200 NE ARG A 15 14.102 19.608 17.114 1.00 0.00 N ATOM 201 CZ ARG A 15 13.862 20.874 17.392 1.00 0.00 C ATOM 202 NH1 ARG A 15 14.761 21.808 17.422 1.00 0.00 N ATOM 203 NH2 ARG A 15 12.648 21.234 17.668 1.00 0.00 N ATOM 0 H ARG A 15 18.495 17.702 19.693 1.00 0.00 H new ATOM 0 HA ARG A 15 15.943 18.908 19.535 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.461 17.468 17.869 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.582 16.115 18.552 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.354 16.788 16.604 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.416 17.332 17.981 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.188 19.486 17.401 1.00 0.00 H new ATOM 0 HD3 ARG A 15 15.633 18.920 15.838 1.00 0.00 H new ATOM 0 HE ARG A 15 13.277 19.013 17.035 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.736 21.584 17.221 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.493 22.766 17.646 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.898 20.542 17.668 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.442 22.209 17.886 1.00 0.00 H new ATOM 217 N SER A 16 16.090 16.515 21.661 1.00 0.00 N ATOM 218 CA SER A 16 15.436 15.971 22.861 1.00 0.00 C ATOM 219 C SER A 16 14.476 16.941 23.558 1.00 0.00 C ATOM 220 O SER A 16 13.332 16.584 23.840 1.00 0.00 O ATOM 221 CB SER A 16 16.491 15.581 23.900 1.00 0.00 C ATOM 222 OG SER A 16 17.424 16.623 24.121 1.00 0.00 O ATOM 0 H SER A 16 17.088 16.304 21.634 1.00 0.00 H new ATOM 0 HA SER A 16 14.859 15.120 22.500 1.00 0.00 H new ATOM 0 HB2 SER A 16 15.999 15.328 24.839 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.017 14.687 23.565 1.00 0.00 H new ATOM 0 HG SER A 16 18.112 16.599 23.424 1.00 0.00 H new ATOM 228 N LEU A 17 14.923 18.177 23.791 1.00 0.00 N ATOM 229 CA LEU A 17 14.204 19.236 24.494 1.00 0.00 C ATOM 230 C LEU A 17 13.213 19.966 23.571 1.00 0.00 C ATOM 231 O LEU A 17 12.435 20.808 24.027 1.00 0.00 O ATOM 232 CB LEU A 17 15.277 20.231 24.953 1.00 0.00 C ATOM 233 CG LEU A 17 16.267 19.786 26.035 1.00 0.00 C ATOM 234 CD1 LEU A 17 17.573 20.570 26.156 1.00 0.00 C ATOM 235 CD2 LEU A 17 15.589 19.887 27.395 1.00 0.00 C ATOM 0 H LEU A 17 15.845 18.480 23.477 1.00 0.00 H new ATOM 0 HA LEU A 17 13.627 18.817 25.318 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.854 20.526 24.076 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.768 21.124 25.315 1.00 0.00 H new ATOM 0 HG LEU A 17 16.541 18.777 25.726 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.177 20.149 26.959 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.123 20.508 25.217 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.351 21.614 26.378 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.285 19.572 28.173 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.286 20.918 27.575 1.00 0.00 H new ATOM 0 HD23 LEU A 17 14.710 19.242 27.412 1.00 0.00 H new ATOM 247 N GLY A 18 13.328 19.736 22.260 1.00 0.00 N ATOM 248 CA GLY A 18 12.957 20.713 21.243 1.00 0.00 C ATOM 249 C GLY A 18 13.953 21.875 21.132 1.00 0.00 C ATOM 250 O GLY A 18 13.531 23.002 20.866 1.00 0.00 O ATOM 0 H GLY A 18 13.684 18.860 21.876 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.883 20.213 20.277 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.968 21.110 21.473 1.00 0.00 H new ATOM 254 N LEU A 19 15.249 21.666 21.426 1.00 0.00 N ATOM 255 CA LEU A 19 16.275 22.712 21.296 1.00 0.00 C ATOM 256 C LEU A 19 17.157 22.499 20.058 1.00 0.00 C ATOM 257 O LEU A 19 17.139 21.457 19.404 1.00 0.00 O ATOM 258 CB LEU A 19 17.168 22.800 22.542 1.00 0.00 C ATOM 259 CG LEU A 19 16.565 23.085 23.920 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.168 24.220 24.741 1.00 0.00 C ATOM 261 CD2 LEU A 19 15.048 23.353 23.994 1.00 0.00 C ATOM 0 H LEU A 19 15.611 20.772 21.758 1.00 0.00 H new ATOM 0 HA LEU A 19 15.732 23.651 21.186 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.707 21.855 22.617 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.910 23.575 22.350 1.00 0.00 H new ATOM 0 HG LEU A 19 16.823 22.112 24.337 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.639 24.303 25.691 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.222 24.013 24.929 1.00 0.00 H new ATOM 0 HD13 LEU A 19 17.075 25.156 24.191 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.761 23.539 25.029 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.803 24.225 23.387 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.506 22.485 23.618 1.00 0.00 H new ATOM 273 N LEU A 20 18.001 23.495 19.821 1.00 0.00 N ATOM 274 CA LEU A 20 19.072 23.520 18.826 1.00 0.00 C ATOM 275 C LEU A 20 20.426 23.467 19.527 1.00 0.00 C ATOM 276 O LEU A 20 20.607 24.112 20.556 1.00 0.00 O ATOM 277 CB LEU A 20 18.964 24.815 18.010 1.00 0.00 C ATOM 278 CG LEU A 20 19.775 24.843 16.706 1.00 0.00 C ATOM 279 CD1 LEU A 20 19.198 23.864 15.685 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.708 26.230 16.076 1.00 0.00 C ATOM 0 H LEU A 20 17.955 24.365 20.352 1.00 0.00 H new ATOM 0 HA LEU A 20 18.980 22.659 18.165 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.915 24.986 17.769 1.00 0.00 H new ATOM 0 HB3 LEU A 20 19.287 25.647 18.636 1.00 0.00 H new ATOM 0 HG LEU A 20 20.801 24.572 16.957 1.00 0.00 H new ATOM 0 HD11 LEU A 20 19.789 23.902 14.770 1.00 0.00 H new ATOM 0 HD12 LEU A 20 19.226 22.854 16.093 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.167 24.137 15.462 1.00 0.00 H new ATOM 0 HD21 LEU A 20 20.286 26.238 15.152 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.670 26.480 15.857 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.120 26.964 16.768 1.00 0.00 H new ATOM 292 N GLY A 21 21.390 22.747 18.964 1.00 0.00 N ATOM 293 CA GLY A 21 22.754 22.695 19.482 1.00 0.00 C ATOM 294 C GLY A 21 23.563 23.919 19.059 1.00 0.00 C ATOM 295 O GLY A 21 23.591 24.254 17.875 1.00 0.00 O ATOM 0 H GLY A 21 21.247 22.179 18.129 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.729 22.633 20.570 1.00 0.00 H new ATOM 0 HA3 GLY A 21 23.246 21.791 19.123 1.00 0.00 H new ATOM 299 N LYS A 22 24.230 24.553 20.023 1.00 0.00 N ATOM 300 CA LYS A 22 25.215 25.637 19.846 1.00 0.00 C ATOM 301 C LYS A 22 26.487 25.443 20.656 1.00 0.00 C ATOM 302 O LYS A 22 26.433 25.169 21.850 1.00 0.00 O ATOM 303 CB LYS A 22 24.627 26.997 20.263 1.00 0.00 C ATOM 304 CG LYS A 22 23.479 27.479 19.385 1.00 0.00 C ATOM 305 CD LYS A 22 23.903 27.670 17.932 1.00 0.00 C ATOM 306 CE LYS A 22 22.752 28.261 17.130 1.00 0.00 C ATOM 307 NZ LYS A 22 23.041 28.240 15.683 1.00 0.00 N ATOM 0 H LYS A 22 24.095 24.316 21.006 1.00 0.00 H new ATOM 0 HA LYS A 22 25.460 25.613 18.784 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.277 26.928 21.293 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.421 27.744 20.245 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.662 26.759 19.431 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.096 28.421 19.776 1.00 0.00 H new ATOM 0 HD2 LYS A 22 24.770 28.329 17.881 1.00 0.00 H new ATOM 0 HD3 LYS A 22 24.204 26.714 17.503 1.00 0.00 H new ATOM 0 HE2 LYS A 22 21.840 27.698 17.329 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.570 29.286 17.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 22.239 28.649 15.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 23.898 28.798 15.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 23.190 27.259 15.373 1.00 0.00 H new ATOM 321 N CYS A 23 27.626 25.658 20.009 1.00 0.00 N ATOM 322 CA CYS A 23 28.929 25.702 20.688 1.00 0.00 C ATOM 323 C CYS A 23 29.250 27.073 21.320 1.00 0.00 C ATOM 324 O CYS A 23 29.201 28.115 20.660 1.00 0.00 O ATOM 325 CB CYS A 23 30.050 25.219 19.767 1.00 0.00 C ATOM 326 SG CYS A 23 31.649 25.033 20.606 1.00 0.00 S ATOM 0 H CYS A 23 27.680 25.807 19.001 1.00 0.00 H new ATOM 0 HA CYS A 23 28.859 25.008 21.526 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.764 24.262 19.331 1.00 0.00 H new ATOM 0 HB3 CYS A 23 30.161 25.924 18.943 1.00 0.00 H new ATOM 0 HG CYS A 23 32.540 24.619 19.755 1.00 0.00 H new ATOM 331 N ILE A 24 29.625 27.056 22.603 1.00 0.00 N ATOM 332 CA ILE A 24 30.186 28.195 23.342 1.00 0.00 C ATOM 333 C ILE A 24 31.346 27.707 24.220 1.00 0.00 C ATOM 334 O ILE A 24 31.165 26.869 25.106 1.00 0.00 O ATOM 335 CB ILE A 24 29.141 28.947 24.209 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.835 29.357 23.487 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.800 30.228 24.749 1.00 0.00 C ATOM 338 CD1 ILE A 24 26.754 28.274 23.542 1.00 0.00 C ATOM 0 H ILE A 24 29.544 26.218 23.178 1.00 0.00 H new ATOM 0 HA ILE A 24 30.539 28.913 22.602 1.00 0.00 H new ATOM 0 HB ILE A 24 28.844 28.241 24.985 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.449 30.271 23.938 1.00 0.00 H new ATOM 0 HG13 ILE A 24 28.059 29.586 22.445 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.084 30.775 25.363 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.668 29.964 25.353 1.00 0.00 H new ATOM 0 HG23 ILE A 24 30.116 30.854 23.915 1.00 0.00 H new ATOM 0 HD11 ILE A 24 25.864 28.622 23.018 1.00 0.00 H new ATOM 0 HD12 ILE A 24 27.124 27.366 23.065 1.00 0.00 H new ATOM 0 HD13 ILE A 24 26.504 28.062 24.582 1.00 0.00 H new ATOM 350 N GLY A 25 32.534 28.269 24.010 1.00 0.00 N ATOM 351 CA GLY A 25 33.746 27.936 24.766 1.00 0.00 C ATOM 352 C GLY A 25 34.187 26.480 24.588 1.00 0.00 C ATOM 353 O GLY A 25 34.467 25.800 25.571 1.00 0.00 O ATOM 0 H GLY A 25 32.688 28.982 23.297 1.00 0.00 H new ATOM 0 HA2 GLY A 25 34.555 28.595 24.451 1.00 0.00 H new ATOM 0 HA3 GLY A 25 33.571 28.129 25.824 1.00 0.00 H new ATOM 357 N GLU A 26 34.201 25.994 23.344 1.00 0.00 N ATOM 358 CA GLU A 26 34.574 24.626 22.935 1.00 0.00 C ATOM 359 C GLU A 26 33.718 23.496 23.550 1.00 0.00 C ATOM 360 O GLU A 26 34.143 22.336 23.597 1.00 0.00 O ATOM 361 CB GLU A 26 36.083 24.407 23.080 1.00 0.00 C ATOM 362 CG GLU A 26 36.912 25.473 22.354 1.00 0.00 C ATOM 363 CD GLU A 26 36.630 25.557 20.851 1.00 0.00 C ATOM 364 OE1 GLU A 26 36.956 24.581 20.128 1.00 0.00 O ATOM 365 OE2 GLU A 26 36.090 26.596 20.400 1.00 0.00 O ATOM 0 H GLU A 26 33.939 26.573 22.546 1.00 0.00 H new ATOM 0 HA GLU A 26 34.328 24.553 21.876 1.00 0.00 H new ATOM 0 HB2 GLU A 26 36.345 24.408 24.138 1.00 0.00 H new ATOM 0 HB3 GLU A 26 36.342 23.423 22.688 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.714 26.445 22.806 1.00 0.00 H new ATOM 0 HG3 GLU A 26 37.971 25.262 22.504 1.00 0.00 H new ATOM 372 N GLU A 27 32.502 23.815 24.002 1.00 0.00 N ATOM 373 CA GLU A 27 31.497 22.871 24.507 1.00 0.00 C ATOM 374 C GLU A 27 30.090 23.271 24.024 1.00 0.00 C ATOM 375 O GLU A 27 29.819 24.450 23.786 1.00 0.00 O ATOM 376 CB GLU A 27 31.589 22.813 26.043 1.00 0.00 C ATOM 377 CG GLU A 27 30.564 21.896 26.729 1.00 0.00 C ATOM 378 CD GLU A 27 30.713 20.419 26.342 1.00 0.00 C ATOM 379 OE1 GLU A 27 30.373 20.029 25.200 1.00 0.00 O ATOM 380 OE2 GLU A 27 31.179 19.623 27.192 1.00 0.00 O ATOM 0 H GLU A 27 32.175 24.781 24.028 1.00 0.00 H new ATOM 0 HA GLU A 27 31.692 21.873 24.115 1.00 0.00 H new ATOM 0 HB2 GLU A 27 32.590 22.481 26.318 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.469 23.823 26.436 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.667 21.993 27.810 1.00 0.00 H new ATOM 0 HG3 GLU A 27 29.559 22.231 26.473 1.00 0.00 H new ATOM 387 N CYS A 28 29.184 22.305 23.865 1.00 0.00 N ATOM 388 CA CYS A 28 27.837 22.558 23.355 1.00 0.00 C ATOM 389 C CYS A 28 26.777 22.784 24.455 1.00 0.00 C ATOM 390 O CYS A 28 26.797 22.127 25.497 1.00 0.00 O ATOM 391 CB CYS A 28 27.429 21.448 22.387 1.00 0.00 C ATOM 392 SG CYS A 28 26.083 21.983 21.308 1.00 0.00 S ATOM 0 H CYS A 28 29.364 21.326 24.086 1.00 0.00 H new ATOM 0 HA CYS A 28 27.878 23.505 22.817 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.288 21.155 21.783 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.119 20.567 22.949 1.00 0.00 H new ATOM 397 N LYS A 29 25.827 23.690 24.185 1.00 0.00 N ATOM 398 CA LYS A 29 24.570 23.965 24.914 1.00 0.00 C ATOM 399 C LYS A 29 23.368 23.828 23.963 1.00 0.00 C ATOM 400 O LYS A 29 23.525 23.897 22.744 1.00 0.00 O ATOM 401 CB LYS A 29 24.607 25.387 25.526 1.00 0.00 C ATOM 402 CG LYS A 29 24.952 25.439 27.024 1.00 0.00 C ATOM 403 CD LYS A 29 26.375 24.997 27.393 1.00 0.00 C ATOM 404 CE LYS A 29 27.487 25.925 26.880 1.00 0.00 C ATOM 405 NZ LYS A 29 27.530 27.182 27.662 1.00 0.00 N ATOM 0 H LYS A 29 25.923 24.308 23.379 1.00 0.00 H new ATOM 0 HA LYS A 29 24.465 23.240 25.721 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.337 25.983 24.979 1.00 0.00 H new ATOM 0 HB3 LYS A 29 23.635 25.857 25.375 1.00 0.00 H new ATOM 0 HG2 LYS A 29 24.805 26.460 27.377 1.00 0.00 H new ATOM 0 HG3 LYS A 29 24.244 24.810 27.564 1.00 0.00 H new ATOM 0 HD2 LYS A 29 26.450 24.928 28.478 1.00 0.00 H new ATOM 0 HD3 LYS A 29 26.544 23.996 26.997 1.00 0.00 H new ATOM 0 HE2 LYS A 29 28.449 25.417 26.947 1.00 0.00 H new ATOM 0 HE3 LYS A 29 27.319 26.153 25.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 28.289 27.792 27.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 26.618 27.675 27.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 27.713 26.963 28.662 1.00 0.00 H new ATOM 419 N CYS A 30 22.158 23.682 24.500 1.00 0.00 N ATOM 420 CA CYS A 30 20.910 23.651 23.781 1.00 0.00 C ATOM 421 C CYS A 30 20.247 25.030 23.929 1.00 0.00 C ATOM 422 O CYS A 30 20.120 25.550 25.039 1.00 0.00 O ATOM 423 CB CYS A 30 20.147 22.463 24.367 1.00 0.00 C ATOM 424 SG CYS A 30 21.006 20.861 24.346 1.00 0.00 S ATOM 0 H CYS A 30 22.028 23.577 25.506 1.00 0.00 H new ATOM 0 HA CYS A 30 20.981 23.495 22.704 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.889 22.699 25.399 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.210 22.355 23.820 1.00 0.00 H new ATOM 429 N VAL A 31 19.800 25.629 22.826 1.00 0.00 N ATOM 430 CA VAL A 31 19.033 26.888 22.818 1.00 0.00 C ATOM 431 C VAL A 31 17.673 26.697 22.136 1.00 0.00 C ATOM 432 O VAL A 31 17.576 25.896 21.206 1.00 0.00 O ATOM 433 CB VAL A 31 19.804 28.058 22.196 1.00 0.00 C ATOM 434 CG1 VAL A 31 21.105 28.342 22.954 1.00 0.00 C ATOM 435 CG2 VAL A 31 20.137 27.816 20.720 1.00 0.00 C ATOM 0 H VAL A 31 19.960 25.251 21.892 1.00 0.00 H new ATOM 0 HA VAL A 31 18.865 27.154 23.862 1.00 0.00 H new ATOM 0 HB VAL A 31 19.143 28.921 22.270 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.625 29.177 22.485 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.875 28.593 23.990 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.742 27.458 22.928 1.00 0.00 H new ATOM 0 HG21 VAL A 31 20.683 28.673 20.325 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.751 26.920 20.628 1.00 0.00 H new ATOM 0 HG23 VAL A 31 19.214 27.683 20.156 1.00 0.00 H new ATOM 445 N PRO A 32 16.591 27.337 22.612 1.00 0.00 N ATOM 446 CA PRO A 32 15.248 26.875 22.299 1.00 0.00 C ATOM 447 C PRO A 32 14.842 27.085 20.848 1.00 0.00 C ATOM 448 O PRO A 32 14.808 28.218 20.358 1.00 0.00 O ATOM 449 CB PRO A 32 14.296 27.507 23.316 1.00 0.00 C ATOM 450 CG PRO A 32 15.109 28.647 23.928 1.00 0.00 C ATOM 451 CD PRO A 32 16.557 28.177 23.789 1.00 0.00 C ATOM 0 HA PRO A 32 15.205 25.790 22.391 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.389 27.876 22.837 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.986 26.787 24.073 1.00 0.00 H new ATOM 0 HG2 PRO A 32 14.941 29.586 23.401 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.841 28.814 24.971 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.234 29.025 23.683 1.00 0.00 H new ATOM 0 HD3 PRO A 32 16.874 27.624 24.673 1.00 0.00 H new ATOM 459 N TYR A 33 14.527 25.962 20.195 1.00 0.00 N ATOM 460 CA TYR A 33 14.036 25.901 18.801 1.00 0.00 C ATOM 461 C TYR A 33 12.747 25.087 18.682 1.00 0.00 C ATOM 462 O TYR A 33 11.722 25.569 19.215 1.00 0.00 O ATOM 463 CB TYR A 33 15.166 25.471 17.850 1.00 0.00 C ATOM 464 CG TYR A 33 15.859 26.639 17.168 1.00 0.00 C ATOM 465 CD1 TYR A 33 16.725 27.481 17.890 1.00 0.00 C ATOM 466 CD2 TYR A 33 15.629 26.880 15.798 1.00 0.00 C ATOM 467 CE1 TYR A 33 17.379 28.550 17.242 1.00 0.00 C ATOM 468 CE2 TYR A 33 16.293 27.935 15.143 1.00 0.00 C ATOM 469 CZ TYR A 33 17.182 28.763 15.858 1.00 0.00 C ATOM 470 OH TYR A 33 17.878 29.728 15.204 1.00 0.00 O ATOM 471 OXT TYR A 33 12.718 24.011 18.044 1.00 0.00 O ATOM 0 H TYR A 33 14.606 25.041 20.627 1.00 0.00 H new ATOM 0 HA TYR A 33 13.746 26.902 18.481 1.00 0.00 H new ATOM 0 HB2 TYR A 33 15.904 24.898 18.411 1.00 0.00 H new ATOM 0 HB3 TYR A 33 14.757 24.806 17.089 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.889 27.308 18.943 1.00 0.00 H new ATOM 0 HD2 TYR A 33 14.941 26.254 15.249 1.00 0.00 H new ATOM 0 HE1 TYR A 33 18.030 29.205 17.802 1.00 0.00 H new ATOM 0 HE2 TYR A 33 16.121 28.110 14.091 1.00 0.00 H new ATOM 0 HH TYR A 33 17.619 29.735 14.259 1.00 0.00 H new