USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 466 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 12 GLN : amide:sc= -1.23 X(o=-1.7,f=-1.2) USER MOD Set 1.2: A 35 GLN : amide:sc= -0.421 K(o=-1.7,f=-2.6!) USER MOD Set 2.1: A 6 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.0564 K(o=-0.056,f=-2.4!) USER MOD Single : A 20 LYS NZ :NH3+ -149:sc= -0.0438 (180deg=-0.535) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.114) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot -98:sc= 0.929 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 141:sc= 0.716 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 155:sc= -0.0302 (180deg=-0.719) USER MOD Single : A 47 THR OG1 : rot -44:sc= 0.945 USER MOD Single : A 49 GLN : amide:sc= -1.66 K(o=-1.7,f=-8.5!) USER MOD Single : A 51 TYR OH : rot 180:sc= -2.22! USER MOD Single : A 55 ASN : amide:sc= -5.8 K(o=-5.8,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 18.381 0.682 -5.864 1.00 2.80 N ATOM 2 CA ASP A 1 18.126 1.230 -4.501 1.00 2.11 C ATOM 3 C ASP A 1 16.829 0.642 -3.932 1.00 1.49 C ATOM 4 O ASP A 1 15.926 0.297 -4.665 1.00 1.53 O ATOM 5 CB ASP A 1 17.989 2.740 -4.705 1.00 2.62 C ATOM 6 CG ASP A 1 18.267 3.462 -3.387 1.00 3.43 C ATOM 7 OD1 ASP A 1 17.354 3.560 -2.584 1.00 3.88 O ATOM 8 OD2 ASP A 1 19.388 3.907 -3.203 1.00 3.98 O ATOM 0 H1 ASP A 1 19.262 1.086 -6.241 1.00 2.80 H new ATOM 0 H2 ASP A 1 18.470 -0.353 -5.811 1.00 2.80 H new ATOM 0 H3 ASP A 1 17.590 0.930 -6.492 1.00 2.80 H new ATOM 0 HA ASP A 1 18.921 0.984 -3.797 1.00 2.11 H new ATOM 0 HB2 ASP A 1 18.687 3.079 -5.471 1.00 2.62 H new ATOM 0 HB3 ASP A 1 16.986 2.980 -5.058 1.00 2.62 H new ATOM 14 N SER A 2 16.735 0.528 -2.630 1.00 1.24 N ATOM 15 CA SER A 2 15.496 -0.039 -2.002 1.00 1.03 C ATOM 16 C SER A 2 14.300 0.914 -2.183 1.00 0.84 C ATOM 17 O SER A 2 13.162 0.547 -1.935 1.00 0.76 O ATOM 18 CB SER A 2 15.836 -0.189 -0.516 1.00 1.50 C ATOM 19 OG SER A 2 17.020 -0.965 -0.380 1.00 1.95 O ATOM 0 H SER A 2 17.464 0.803 -1.971 1.00 1.24 H new ATOM 0 HA SER A 2 15.210 -0.986 -2.459 1.00 1.03 H new ATOM 0 HB2 SER A 2 15.977 0.792 -0.063 1.00 1.50 H new ATOM 0 HB3 SER A 2 15.011 -0.668 0.011 1.00 1.50 H new ATOM 0 HG SER A 2 17.241 -1.061 0.570 1.00 1.95 H new ATOM 25 N LEU A 3 14.544 2.136 -2.596 1.00 0.82 N ATOM 26 CA LEU A 3 13.423 3.110 -2.773 1.00 0.75 C ATOM 27 C LEU A 3 12.441 2.618 -3.838 1.00 0.60 C ATOM 28 O LEU A 3 11.248 2.830 -3.728 1.00 0.55 O ATOM 29 CB LEU A 3 14.078 4.416 -3.222 1.00 0.85 C ATOM 30 CG LEU A 3 13.245 5.600 -2.729 1.00 1.06 C ATOM 31 CD1 LEU A 3 14.138 6.836 -2.614 1.00 1.23 C ATOM 32 CD2 LEU A 3 12.116 5.879 -3.724 1.00 1.69 C ATOM 0 H LEU A 3 15.471 2.499 -2.818 1.00 0.82 H new ATOM 0 HA LEU A 3 12.856 3.235 -1.851 1.00 0.75 H new ATOM 0 HB2 LEU A 3 15.092 4.481 -2.827 1.00 0.85 H new ATOM 0 HB3 LEU A 3 14.157 4.441 -4.309 1.00 0.85 H new ATOM 0 HG LEU A 3 12.820 5.365 -1.753 1.00 1.06 H new ATOM 0 HD11 LEU A 3 13.546 7.681 -2.263 1.00 1.23 H new ATOM 0 HD12 LEU A 3 14.944 6.638 -1.907 1.00 1.23 H new ATOM 0 HD13 LEU A 3 14.562 7.071 -3.590 1.00 1.23 H new ATOM 0 HD21 LEU A 3 11.522 6.723 -3.373 1.00 1.69 H new ATOM 0 HD22 LEU A 3 12.541 6.115 -4.700 1.00 1.69 H new ATOM 0 HD23 LEU A 3 11.480 4.998 -3.809 1.00 1.69 H new ATOM 44 N VAL A 4 12.928 1.973 -4.874 1.00 0.64 N ATOM 45 CA VAL A 4 12.005 1.481 -5.948 1.00 0.67 C ATOM 46 C VAL A 4 10.914 0.584 -5.346 1.00 0.58 C ATOM 47 O VAL A 4 9.753 0.690 -5.695 1.00 0.52 O ATOM 48 CB VAL A 4 12.882 0.697 -6.931 1.00 0.91 C ATOM 49 CG1 VAL A 4 13.921 1.634 -7.548 1.00 1.52 C ATOM 50 CG2 VAL A 4 13.597 -0.452 -6.213 1.00 1.37 C ATOM 0 H VAL A 4 13.916 1.768 -5.021 1.00 0.64 H new ATOM 0 HA VAL A 4 11.494 2.303 -6.449 1.00 0.67 H new ATOM 0 HB VAL A 4 12.246 0.283 -7.713 1.00 0.91 H new ATOM 0 HG11 VAL A 4 14.544 1.076 -8.247 1.00 1.52 H new ATOM 0 HG12 VAL A 4 13.414 2.441 -8.078 1.00 1.52 H new ATOM 0 HG13 VAL A 4 14.546 2.054 -6.760 1.00 1.52 H new ATOM 0 HG21 VAL A 4 14.215 -0.998 -6.926 1.00 1.37 H new ATOM 0 HG22 VAL A 4 14.227 -0.049 -5.420 1.00 1.37 H new ATOM 0 HG23 VAL A 4 12.858 -1.127 -5.782 1.00 1.37 H new ATOM 60 N LEU A 5 11.277 -0.278 -4.429 1.00 0.62 N ATOM 61 CA LEU A 5 10.260 -1.163 -3.778 1.00 0.61 C ATOM 62 C LEU A 5 9.216 -0.305 -3.063 1.00 0.46 C ATOM 63 O LEU A 5 8.031 -0.574 -3.115 1.00 0.41 O ATOM 64 CB LEU A 5 11.038 -1.996 -2.762 1.00 0.77 C ATOM 65 CG LEU A 5 11.934 -2.993 -3.492 1.00 1.13 C ATOM 66 CD1 LEU A 5 12.953 -3.565 -2.507 1.00 1.92 C ATOM 67 CD2 LEU A 5 11.077 -4.131 -4.050 1.00 1.49 C ATOM 0 H LEU A 5 12.234 -0.408 -4.102 1.00 0.62 H new ATOM 0 HA LEU A 5 9.737 -1.790 -4.500 1.00 0.61 H new ATOM 0 HB2 LEU A 5 11.642 -1.345 -2.130 1.00 0.77 H new ATOM 0 HB3 LEU A 5 10.347 -2.526 -2.106 1.00 0.77 H new ATOM 0 HG LEU A 5 12.452 -2.492 -4.310 1.00 1.13 H new ATOM 0 HD11 LEU A 5 13.596 -4.278 -3.022 1.00 1.92 H new ATOM 0 HD12 LEU A 5 13.560 -2.756 -2.101 1.00 1.92 H new ATOM 0 HD13 LEU A 5 12.430 -4.069 -1.694 1.00 1.92 H new ATOM 0 HD21 LEU A 5 11.715 -4.844 -4.572 1.00 1.49 H new ATOM 0 HD22 LEU A 5 10.563 -4.635 -3.231 1.00 1.49 H new ATOM 0 HD23 LEU A 5 10.342 -3.726 -4.745 1.00 1.49 H new ATOM 79 N TYR A 6 9.660 0.736 -2.400 1.00 0.44 N ATOM 80 CA TYR A 6 8.706 1.638 -1.675 1.00 0.41 C ATOM 81 C TYR A 6 7.649 2.178 -2.646 1.00 0.32 C ATOM 82 O TYR A 6 6.482 2.250 -2.325 1.00 0.35 O ATOM 83 CB TYR A 6 9.565 2.796 -1.145 1.00 0.54 C ATOM 84 CG TYR A 6 9.681 2.733 0.362 1.00 1.20 C ATOM 85 CD1 TYR A 6 10.582 1.847 0.964 1.00 2.14 C ATOM 86 CD2 TYR A 6 8.897 3.580 1.157 1.00 1.81 C ATOM 87 CE1 TYR A 6 10.699 1.808 2.359 1.00 2.94 C ATOM 88 CE2 TYR A 6 9.012 3.539 2.552 1.00 2.57 C ATOM 89 CZ TYR A 6 9.914 2.653 3.153 1.00 2.97 C ATOM 90 OH TYR A 6 10.033 2.617 4.528 1.00 3.87 O ATOM 0 H TYR A 6 10.642 1.001 -2.329 1.00 0.44 H new ATOM 0 HA TYR A 6 8.182 1.115 -0.875 1.00 0.41 H new ATOM 0 HB2 TYR A 6 10.558 2.753 -1.593 1.00 0.54 H new ATOM 0 HB3 TYR A 6 9.123 3.748 -1.441 1.00 0.54 H new ATOM 0 HD1 TYR A 6 11.187 1.194 0.353 1.00 2.14 H new ATOM 0 HD2 TYR A 6 8.203 4.265 0.693 1.00 1.81 H new ATOM 0 HE1 TYR A 6 11.396 1.125 2.823 1.00 2.94 H new ATOM 0 HE2 TYR A 6 8.405 4.190 3.164 1.00 2.57 H new ATOM 0 HH TYR A 6 9.418 3.267 4.927 1.00 3.87 H new ATOM 100 N ASN A 7 8.061 2.572 -3.823 1.00 0.33 N ATOM 101 CA ASN A 7 7.089 3.126 -4.818 1.00 0.39 C ATOM 102 C ASN A 7 6.002 2.105 -5.170 1.00 0.35 C ATOM 103 O ASN A 7 4.848 2.456 -5.320 1.00 0.39 O ATOM 104 CB ASN A 7 7.924 3.457 -6.056 1.00 0.53 C ATOM 105 CG ASN A 7 8.827 4.655 -5.758 1.00 0.61 C ATOM 106 OD1 ASN A 7 10.036 4.543 -5.791 1.00 1.12 O ATOM 107 ND2 ASN A 7 8.286 5.808 -5.472 1.00 1.35 N ATOM 0 H ASN A 7 9.030 2.535 -4.140 1.00 0.33 H new ATOM 0 HA ASN A 7 6.572 3.999 -4.419 1.00 0.39 H new ATOM 0 HB2 ASN A 7 8.528 2.595 -6.341 1.00 0.53 H new ATOM 0 HB3 ASN A 7 7.270 3.682 -6.899 1.00 0.53 H new ATOM 0 HD21 ASN A 7 8.879 6.615 -5.276 1.00 1.35 H new ATOM 0 HD22 ASN A 7 7.271 5.902 -5.444 1.00 1.35 H new ATOM 114 N ARG A 8 6.355 0.849 -5.317 1.00 0.35 N ATOM 115 CA ARG A 8 5.323 -0.176 -5.679 1.00 0.40 C ATOM 116 C ARG A 8 4.230 -0.235 -4.606 1.00 0.33 C ATOM 117 O ARG A 8 3.060 -0.054 -4.891 1.00 0.37 O ATOM 118 CB ARG A 8 6.082 -1.504 -5.747 1.00 0.48 C ATOM 119 CG ARG A 8 7.088 -1.469 -6.902 1.00 1.09 C ATOM 120 CD ARG A 8 6.347 -1.580 -8.238 1.00 1.30 C ATOM 121 NE ARG A 8 5.892 -2.999 -8.316 1.00 1.95 N ATOM 122 CZ ARG A 8 5.306 -3.436 -9.397 1.00 2.36 C ATOM 123 NH1 ARG A 8 6.021 -3.884 -10.391 1.00 2.85 N ATOM 124 NH2 ARG A 8 4.004 -3.424 -9.485 1.00 2.93 N ATOM 0 H ARG A 8 7.304 0.492 -5.203 1.00 0.35 H new ATOM 0 HA ARG A 8 4.828 0.057 -6.622 1.00 0.40 H new ATOM 0 HB2 ARG A 8 6.601 -1.685 -4.806 1.00 0.48 H new ATOM 0 HB3 ARG A 8 5.381 -2.327 -5.888 1.00 0.48 H new ATOM 0 HG2 ARG A 8 7.661 -0.542 -6.869 1.00 1.09 H new ATOM 0 HG3 ARG A 8 7.800 -2.288 -6.801 1.00 1.09 H new ATOM 0 HD2 ARG A 8 5.502 -0.893 -8.278 1.00 1.30 H new ATOM 0 HD3 ARG A 8 7.001 -1.330 -9.073 1.00 1.30 H new ATOM 0 HE ARG A 8 6.039 -3.627 -7.525 1.00 1.95 H new ATOM 0 HH11 ARG A 8 7.039 -3.893 -10.324 1.00 2.85 H new ATOM 0 HH12 ARG A 8 5.563 -4.226 -11.236 1.00 2.85 H new ATOM 0 HH21 ARG A 8 3.444 -3.073 -8.708 1.00 2.93 H new ATOM 0 HH22 ARG A 8 3.547 -3.766 -10.330 1.00 2.93 H new ATOM 138 N VAL A 9 4.603 -0.472 -3.374 1.00 0.29 N ATOM 139 CA VAL A 9 3.585 -0.528 -2.280 1.00 0.32 C ATOM 140 C VAL A 9 3.009 0.870 -2.023 1.00 0.29 C ATOM 141 O VAL A 9 1.833 1.028 -1.758 1.00 0.32 O ATOM 142 CB VAL A 9 4.320 -1.071 -1.041 1.00 0.41 C ATOM 143 CG1 VAL A 9 5.481 -0.153 -0.647 1.00 0.79 C ATOM 144 CG2 VAL A 9 3.341 -1.162 0.133 1.00 1.07 C ATOM 0 H VAL A 9 5.566 -0.629 -3.078 1.00 0.29 H new ATOM 0 HA VAL A 9 2.743 -1.170 -2.539 1.00 0.32 H new ATOM 0 HB VAL A 9 4.716 -2.057 -1.283 1.00 0.41 H new ATOM 0 HG11 VAL A 9 5.984 -0.559 0.231 1.00 0.79 H new ATOM 0 HG12 VAL A 9 6.189 -0.087 -1.473 1.00 0.79 H new ATOM 0 HG13 VAL A 9 5.097 0.841 -0.418 1.00 0.79 H new ATOM 0 HG21 VAL A 9 3.860 -1.546 1.011 1.00 1.07 H new ATOM 0 HG22 VAL A 9 2.942 -0.171 0.352 1.00 1.07 H new ATOM 0 HG23 VAL A 9 2.522 -1.833 -0.127 1.00 1.07 H new ATOM 154 N ALA A 10 3.835 1.879 -2.096 1.00 0.28 N ATOM 155 CA ALA A 10 3.355 3.278 -1.852 1.00 0.34 C ATOM 156 C ALA A 10 2.261 3.679 -2.846 1.00 0.33 C ATOM 157 O ALA A 10 1.253 4.249 -2.474 1.00 0.36 O ATOM 158 CB ALA A 10 4.581 4.163 -2.063 1.00 0.42 C ATOM 0 H ALA A 10 4.828 1.798 -2.315 1.00 0.28 H new ATOM 0 HA ALA A 10 2.926 3.374 -0.855 1.00 0.34 H new ATOM 0 HB1 ALA A 10 4.309 5.206 -1.902 1.00 0.42 H new ATOM 0 HB2 ALA A 10 5.361 3.878 -1.357 1.00 0.42 H new ATOM 0 HB3 ALA A 10 4.949 4.038 -3.081 1.00 0.42 H new ATOM 164 N VAL A 11 2.468 3.409 -4.109 1.00 0.35 N ATOM 165 CA VAL A 11 1.457 3.799 -5.141 1.00 0.42 C ATOM 166 C VAL A 11 0.110 3.121 -4.853 1.00 0.41 C ATOM 167 O VAL A 11 -0.925 3.762 -4.862 1.00 0.41 O ATOM 168 CB VAL A 11 2.060 3.329 -6.477 1.00 0.52 C ATOM 169 CG1 VAL A 11 1.041 3.465 -7.614 1.00 0.93 C ATOM 170 CG2 VAL A 11 3.284 4.188 -6.799 1.00 0.95 C ATOM 0 H VAL A 11 3.295 2.934 -4.472 1.00 0.35 H new ATOM 0 HA VAL A 11 1.255 4.870 -5.151 1.00 0.42 H new ATOM 0 HB VAL A 11 2.341 2.280 -6.384 1.00 0.52 H new ATOM 0 HG11 VAL A 11 1.490 3.127 -8.548 1.00 0.93 H new ATOM 0 HG12 VAL A 11 0.164 2.856 -7.392 1.00 0.93 H new ATOM 0 HG13 VAL A 11 0.743 4.509 -7.712 1.00 0.93 H new ATOM 0 HG21 VAL A 11 3.718 3.863 -7.744 1.00 0.95 H new ATOM 0 HG22 VAL A 11 2.984 5.233 -6.878 1.00 0.95 H new ATOM 0 HG23 VAL A 11 4.023 4.081 -6.004 1.00 0.95 H new ATOM 180 N GLN A 12 0.114 1.836 -4.597 1.00 0.41 N ATOM 181 CA GLN A 12 -1.176 1.130 -4.308 1.00 0.43 C ATOM 182 C GLN A 12 -1.845 1.746 -3.073 1.00 0.39 C ATOM 183 O GLN A 12 -3.018 2.057 -3.086 1.00 0.41 O ATOM 184 CB GLN A 12 -0.778 -0.322 -4.040 1.00 0.49 C ATOM 185 CG GLN A 12 -2.033 -1.171 -3.834 1.00 0.95 C ATOM 186 CD GLN A 12 -2.639 -1.525 -5.194 1.00 1.11 C ATOM 187 OE1 GLN A 12 -3.815 -1.320 -5.419 1.00 1.61 O ATOM 188 NE2 GLN A 12 -1.881 -2.051 -6.118 1.00 1.84 N ATOM 0 H GLN A 12 0.947 1.248 -4.575 1.00 0.41 H new ATOM 0 HA GLN A 12 -1.889 1.210 -5.128 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -0.198 -0.711 -4.877 1.00 0.49 H new ATOM 0 HB3 GLN A 12 -0.141 -0.378 -3.157 1.00 0.49 H new ATOM 0 HG2 GLN A 12 -1.784 -2.080 -3.287 1.00 0.95 H new ATOM 0 HG3 GLN A 12 -2.759 -0.625 -3.231 1.00 0.95 H new ATOM 0 HE21 GLN A 12 -0.893 -2.224 -5.930 1.00 1.84 H new ATOM 0 HE22 GLN A 12 -2.276 -2.289 -7.028 1.00 1.84 H new ATOM 197 N GLY A 13 -1.099 1.885 -1.997 1.00 0.36 N ATOM 198 CA GLY A 13 -1.646 2.443 -0.707 1.00 0.36 C ATOM 199 C GLY A 13 -2.549 3.658 -0.994 1.00 0.34 C ATOM 200 O GLY A 13 -3.656 3.772 -0.496 1.00 0.34 O ATOM 0 H GLY A 13 -0.112 1.630 -1.956 1.00 0.36 H new ATOM 0 HA2 GLY A 13 -2.213 1.675 -0.182 1.00 0.36 H new ATOM 0 HA3 GLY A 13 -0.825 2.737 -0.052 1.00 0.36 H new ATOM 204 N ASP A 14 -2.056 4.560 -1.796 1.00 0.35 N ATOM 205 CA ASP A 14 -2.827 5.791 -2.147 1.00 0.36 C ATOM 206 C ASP A 14 -4.118 5.449 -2.896 1.00 0.33 C ATOM 207 O ASP A 14 -5.133 6.095 -2.709 1.00 0.34 O ATOM 208 CB ASP A 14 -1.889 6.608 -3.039 1.00 0.42 C ATOM 209 CG ASP A 14 -0.728 7.158 -2.201 1.00 0.48 C ATOM 210 OD1 ASP A 14 -0.903 7.316 -1.002 1.00 1.12 O ATOM 211 OD2 ASP A 14 0.317 7.417 -2.775 1.00 1.00 O ATOM 0 H ASP A 14 -1.136 4.497 -2.232 1.00 0.35 H new ATOM 0 HA ASP A 14 -3.131 6.338 -1.255 1.00 0.36 H new ATOM 0 HB2 ASP A 14 -1.504 5.985 -3.846 1.00 0.42 H new ATOM 0 HB3 ASP A 14 -2.436 7.429 -3.503 1.00 0.42 H new ATOM 216 N VAL A 15 -4.093 4.456 -3.756 1.00 0.34 N ATOM 217 CA VAL A 15 -5.331 4.106 -4.524 1.00 0.35 C ATOM 218 C VAL A 15 -6.463 3.742 -3.546 1.00 0.33 C ATOM 219 O VAL A 15 -7.603 4.112 -3.744 1.00 0.32 O ATOM 220 CB VAL A 15 -4.920 2.940 -5.466 1.00 0.40 C ATOM 221 CG1 VAL A 15 -5.289 1.555 -4.901 1.00 0.45 C ATOM 222 CG2 VAL A 15 -5.618 3.128 -6.816 1.00 0.46 C ATOM 0 H VAL A 15 -3.277 3.878 -3.957 1.00 0.34 H new ATOM 0 HA VAL A 15 -5.721 4.932 -5.118 1.00 0.35 H new ATOM 0 HB VAL A 15 -3.835 2.969 -5.569 1.00 0.40 H new ATOM 0 HG11 VAL A 15 -4.977 0.781 -5.602 1.00 0.45 H new ATOM 0 HG12 VAL A 15 -4.784 1.405 -3.947 1.00 0.45 H new ATOM 0 HG13 VAL A 15 -6.367 1.498 -4.753 1.00 0.45 H new ATOM 0 HG21 VAL A 15 -5.338 2.316 -7.487 1.00 0.46 H new ATOM 0 HG22 VAL A 15 -6.698 3.122 -6.671 1.00 0.46 H new ATOM 0 HG23 VAL A 15 -5.315 4.080 -7.253 1.00 0.46 H new ATOM 232 N VAL A 16 -6.145 3.042 -2.485 1.00 0.34 N ATOM 233 CA VAL A 16 -7.196 2.675 -1.482 1.00 0.35 C ATOM 234 C VAL A 16 -7.813 3.959 -0.916 1.00 0.33 C ATOM 235 O VAL A 16 -9.019 4.082 -0.807 1.00 0.33 O ATOM 236 CB VAL A 16 -6.453 1.877 -0.399 1.00 0.41 C ATOM 237 CG1 VAL A 16 -7.356 1.645 0.821 1.00 0.70 C ATOM 238 CG2 VAL A 16 -6.042 0.527 -0.979 1.00 0.60 C ATOM 0 H VAL A 16 -5.205 2.709 -2.269 1.00 0.34 H new ATOM 0 HA VAL A 16 -8.012 2.088 -1.904 1.00 0.35 H new ATOM 0 HB VAL A 16 -5.576 2.442 -0.082 1.00 0.41 H new ATOM 0 HG11 VAL A 16 -6.810 1.078 1.575 1.00 0.70 H new ATOM 0 HG12 VAL A 16 -7.659 2.606 1.238 1.00 0.70 H new ATOM 0 HG13 VAL A 16 -8.241 1.086 0.517 1.00 0.70 H new ATOM 0 HG21 VAL A 16 -5.513 -0.049 -0.220 1.00 0.60 H new ATOM 0 HG22 VAL A 16 -6.931 -0.019 -1.296 1.00 0.60 H new ATOM 0 HG23 VAL A 16 -5.388 0.683 -1.837 1.00 0.60 H new ATOM 248 N ARG A 17 -6.991 4.923 -0.579 1.00 0.34 N ATOM 249 CA ARG A 17 -7.529 6.213 -0.047 1.00 0.36 C ATOM 250 C ARG A 17 -8.447 6.865 -1.090 1.00 0.32 C ATOM 251 O ARG A 17 -9.493 7.395 -0.766 1.00 0.33 O ATOM 252 CB ARG A 17 -6.300 7.095 0.213 1.00 0.41 C ATOM 253 CG ARG A 17 -6.748 8.455 0.765 1.00 1.01 C ATOM 254 CD ARG A 17 -7.443 8.272 2.118 1.00 1.36 C ATOM 255 NE ARG A 17 -7.871 9.643 2.513 1.00 1.99 N ATOM 256 CZ ARG A 17 -7.223 10.295 3.437 1.00 2.51 C ATOM 257 NH1 ARG A 17 -7.055 9.763 4.616 1.00 3.15 N ATOM 258 NH2 ARG A 17 -6.747 11.483 3.182 1.00 2.93 N ATOM 0 H ARG A 17 -5.975 4.872 -0.649 1.00 0.34 H new ATOM 0 HA ARG A 17 -8.118 6.070 0.859 1.00 0.36 H new ATOM 0 HB2 ARG A 17 -5.632 6.606 0.922 1.00 0.41 H new ATOM 0 HB3 ARG A 17 -5.738 7.234 -0.710 1.00 0.41 H new ATOM 0 HG2 ARG A 17 -5.886 9.113 0.876 1.00 1.01 H new ATOM 0 HG3 ARG A 17 -7.427 8.936 0.061 1.00 1.01 H new ATOM 0 HD2 ARG A 17 -8.297 7.599 2.037 1.00 1.36 H new ATOM 0 HD3 ARG A 17 -6.766 7.841 2.856 1.00 1.36 H new ATOM 0 HE ARG A 17 -8.676 10.074 2.058 1.00 1.99 H new ATOM 0 HH11 ARG A 17 -7.431 8.836 4.815 1.00 3.15 H new ATOM 0 HH12 ARG A 17 -6.548 10.274 5.338 1.00 3.15 H new ATOM 0 HH21 ARG A 17 -6.882 11.900 2.261 1.00 2.93 H new ATOM 0 HH22 ARG A 17 -6.240 11.995 3.904 1.00 2.93 H new ATOM 272 N GLU A 18 -8.052 6.829 -2.339 1.00 0.32 N ATOM 273 CA GLU A 18 -8.888 7.446 -3.414 1.00 0.33 C ATOM 274 C GLU A 18 -10.237 6.729 -3.547 1.00 0.30 C ATOM 275 O GLU A 18 -11.259 7.356 -3.747 1.00 0.35 O ATOM 276 CB GLU A 18 -8.073 7.290 -4.696 1.00 0.39 C ATOM 277 CG GLU A 18 -6.854 8.216 -4.655 1.00 1.06 C ATOM 278 CD GLU A 18 -5.974 7.955 -5.880 1.00 1.56 C ATOM 279 OE1 GLU A 18 -5.110 7.098 -5.793 1.00 2.12 O ATOM 280 OE2 GLU A 18 -6.178 8.617 -6.885 1.00 2.23 O ATOM 0 H GLU A 18 -7.185 6.398 -2.660 1.00 0.32 H new ATOM 0 HA GLU A 18 -9.114 8.489 -3.194 1.00 0.33 H new ATOM 0 HB2 GLU A 18 -7.751 6.255 -4.808 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -8.692 7.527 -5.562 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -7.175 9.257 -4.640 1.00 1.06 H new ATOM 0 HG3 GLU A 18 -6.284 8.045 -3.742 1.00 1.06 H new ATOM 287 N LEU A 19 -10.246 5.423 -3.446 1.00 0.28 N ATOM 288 CA LEU A 19 -11.532 4.666 -3.578 1.00 0.32 C ATOM 289 C LEU A 19 -12.524 5.082 -2.488 1.00 0.36 C ATOM 290 O LEU A 19 -13.708 5.216 -2.731 1.00 0.42 O ATOM 291 CB LEU A 19 -11.151 3.201 -3.406 1.00 0.34 C ATOM 292 CG LEU A 19 -10.283 2.755 -4.583 1.00 0.43 C ATOM 293 CD1 LEU A 19 -9.698 1.373 -4.288 1.00 1.02 C ATOM 294 CD2 LEU A 19 -11.132 2.691 -5.853 1.00 0.69 C ATOM 0 H LEU A 19 -9.421 4.848 -3.278 1.00 0.28 H new ATOM 0 HA LEU A 19 -12.015 4.860 -4.536 1.00 0.32 H new ATOM 0 HB2 LEU A 19 -10.610 3.063 -2.470 1.00 0.34 H new ATOM 0 HB3 LEU A 19 -12.049 2.586 -3.349 1.00 0.34 H new ATOM 0 HG LEU A 19 -9.473 3.470 -4.727 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -9.079 1.053 -5.126 1.00 1.02 H new ATOM 0 HD12 LEU A 19 -9.090 1.421 -3.385 1.00 1.02 H new ATOM 0 HD13 LEU A 19 -10.508 0.658 -4.142 1.00 1.02 H new ATOM 0 HD21 LEU A 19 -10.511 2.373 -6.690 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -11.944 1.978 -5.712 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -11.547 3.677 -6.063 1.00 0.69 H new ATOM 306 N LYS A 20 -12.046 5.284 -1.289 1.00 0.39 N ATOM 307 CA LYS A 20 -12.948 5.691 -0.175 1.00 0.51 C ATOM 308 C LYS A 20 -13.504 7.074 -0.468 1.00 0.57 C ATOM 309 O LYS A 20 -14.681 7.333 -0.299 1.00 0.67 O ATOM 310 CB LYS A 20 -12.073 5.703 1.078 1.00 0.59 C ATOM 311 CG LYS A 20 -12.927 5.359 2.297 1.00 0.84 C ATOM 312 CD LYS A 20 -13.267 3.867 2.266 1.00 1.09 C ATOM 313 CE LYS A 20 -13.966 3.472 3.570 1.00 1.44 C ATOM 314 NZ LYS A 20 -12.890 3.448 4.602 1.00 2.08 N ATOM 0 H LYS A 20 -11.064 5.184 -1.033 1.00 0.39 H new ATOM 0 HA LYS A 20 -13.796 5.017 -0.049 1.00 0.51 H new ATOM 0 HB2 LYS A 20 -11.261 4.983 0.975 1.00 0.59 H new ATOM 0 HB3 LYS A 20 -11.615 6.684 1.206 1.00 0.59 H new ATOM 0 HG2 LYS A 20 -12.390 5.603 3.213 1.00 0.84 H new ATOM 0 HG3 LYS A 20 -13.841 5.953 2.295 1.00 0.84 H new ATOM 0 HD2 LYS A 20 -13.912 3.648 1.415 1.00 1.09 H new ATOM 0 HD3 LYS A 20 -12.358 3.279 2.136 1.00 1.09 H new ATOM 0 HE2 LYS A 20 -14.745 4.188 3.831 1.00 1.44 H new ATOM 0 HE3 LYS A 20 -14.446 2.498 3.479 1.00 1.44 H new ATOM 0 HZ1 LYS A 20 -13.117 2.734 5.324 1.00 2.08 H new ATOM 0 HZ2 LYS A 20 -11.983 3.210 4.152 1.00 2.08 H new ATOM 0 HZ3 LYS A 20 -12.819 4.383 5.051 1.00 2.08 H new ATOM 328 N ALA A 21 -12.665 7.956 -0.947 1.00 0.55 N ATOM 329 CA ALA A 21 -13.140 9.325 -1.304 1.00 0.67 C ATOM 330 C ALA A 21 -14.219 9.206 -2.387 1.00 0.69 C ATOM 331 O ALA A 21 -15.064 10.068 -2.536 1.00 0.81 O ATOM 332 CB ALA A 21 -11.907 10.060 -1.836 1.00 0.67 C ATOM 0 H ALA A 21 -11.672 7.787 -1.106 1.00 0.55 H new ATOM 0 HA ALA A 21 -13.576 9.859 -0.459 1.00 0.67 H new ATOM 0 HB1 ALA A 21 -12.183 11.076 -2.119 1.00 0.67 H new ATOM 0 HB2 ALA A 21 -11.141 10.094 -1.061 1.00 0.67 H new ATOM 0 HB3 ALA A 21 -11.518 9.534 -2.708 1.00 0.67 H new ATOM 338 N LYS A 22 -14.201 8.120 -3.130 1.00 0.62 N ATOM 339 CA LYS A 22 -15.230 7.911 -4.188 1.00 0.71 C ATOM 340 C LYS A 22 -16.493 7.258 -3.598 1.00 0.74 C ATOM 341 O LYS A 22 -17.377 6.858 -4.328 1.00 0.81 O ATOM 342 CB LYS A 22 -14.567 6.987 -5.208 1.00 0.73 C ATOM 343 CG LYS A 22 -13.465 7.752 -5.943 1.00 1.07 C ATOM 344 CD LYS A 22 -12.770 6.825 -6.952 1.00 1.07 C ATOM 345 CE LYS A 22 -13.046 7.312 -8.378 1.00 1.91 C ATOM 346 NZ LYS A 22 -11.964 8.293 -8.663 1.00 2.11 N ATOM 0 H LYS A 22 -13.514 7.371 -3.044 1.00 0.62 H new ATOM 0 HA LYS A 22 -15.551 8.851 -4.638 1.00 0.71 H new ATOM 0 HB2 LYS A 22 -14.148 6.115 -4.707 1.00 0.73 H new ATOM 0 HB3 LYS A 22 -15.307 6.621 -5.919 1.00 0.73 H new ATOM 0 HG2 LYS A 22 -13.890 8.613 -6.459 1.00 1.07 H new ATOM 0 HG3 LYS A 22 -12.738 8.136 -5.228 1.00 1.07 H new ATOM 0 HD2 LYS A 22 -11.696 6.808 -6.765 1.00 1.07 H new ATOM 0 HD3 LYS A 22 -13.131 5.804 -6.830 1.00 1.07 H new ATOM 0 HE2 LYS A 22 -13.027 6.486 -9.088 1.00 1.91 H new ATOM 0 HE3 LYS A 22 -14.030 7.775 -8.454 1.00 1.91 H new ATOM 0 HZ1 LYS A 22 -12.084 8.673 -9.624 1.00 2.11 H new ATOM 0 HZ2 LYS A 22 -12.011 9.071 -7.975 1.00 2.11 H new ATOM 0 HZ3 LYS A 22 -11.040 7.822 -8.590 1.00 2.11 H new ATOM 360 N LYS A 23 -16.581 7.138 -2.283 1.00 0.72 N ATOM 361 CA LYS A 23 -17.786 6.511 -1.635 1.00 0.79 C ATOM 362 C LYS A 23 -17.987 5.074 -2.118 1.00 0.77 C ATOM 363 O LYS A 23 -19.067 4.523 -2.010 1.00 0.85 O ATOM 364 CB LYS A 23 -18.986 7.371 -2.033 1.00 0.91 C ATOM 365 CG LYS A 23 -18.800 8.795 -1.506 1.00 0.97 C ATOM 366 CD LYS A 23 -20.005 9.649 -1.909 1.00 1.26 C ATOM 367 CE LYS A 23 -21.205 9.287 -1.030 1.00 1.53 C ATOM 368 NZ LYS A 23 -21.012 10.065 0.225 1.00 2.28 N ATOM 0 H LYS A 23 -15.863 7.451 -1.630 1.00 0.72 H new ATOM 0 HA LYS A 23 -17.662 6.469 -0.553 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -19.091 7.386 -3.118 1.00 0.91 H new ATOM 0 HB3 LYS A 23 -19.903 6.941 -1.630 1.00 0.91 H new ATOM 0 HG2 LYS A 23 -18.696 8.782 -0.421 1.00 0.97 H new ATOM 0 HG3 LYS A 23 -17.884 9.227 -1.909 1.00 0.97 H new ATOM 0 HD2 LYS A 23 -19.767 10.707 -1.800 1.00 1.26 H new ATOM 0 HD3 LYS A 23 -20.247 9.483 -2.959 1.00 1.26 H new ATOM 0 HE2 LYS A 23 -22.144 9.550 -1.517 1.00 1.53 H new ATOM 0 HE3 LYS A 23 -21.239 8.216 -0.829 1.00 1.53 H new ATOM 0 HZ1 LYS A 23 -21.293 9.484 1.040 1.00 2.28 H new ATOM 0 HZ2 LYS A 23 -20.011 10.331 0.318 1.00 2.28 H new ATOM 0 HZ3 LYS A 23 -21.597 10.924 0.194 1.00 2.28 H new ATOM 382 N ALA A 24 -16.962 4.466 -2.645 1.00 0.68 N ATOM 383 CA ALA A 24 -17.090 3.057 -3.137 1.00 0.70 C ATOM 384 C ALA A 24 -17.525 2.131 -1.986 1.00 0.71 C ATOM 385 O ALA A 24 -17.403 2.493 -0.832 1.00 0.71 O ATOM 386 CB ALA A 24 -15.696 2.671 -3.636 1.00 0.62 C ATOM 0 H ALA A 24 -16.037 4.881 -2.759 1.00 0.68 H new ATOM 0 HA ALA A 24 -17.839 2.966 -3.924 1.00 0.70 H new ATOM 0 HB1 ALA A 24 -15.715 1.648 -4.012 1.00 0.62 H new ATOM 0 HB2 ALA A 24 -15.396 3.347 -4.437 1.00 0.62 H new ATOM 0 HB3 ALA A 24 -14.983 2.743 -2.815 1.00 0.62 H new ATOM 392 N PRO A 25 -18.030 0.966 -2.332 1.00 0.77 N ATOM 393 CA PRO A 25 -18.489 0.007 -1.294 1.00 0.82 C ATOM 394 C PRO A 25 -17.299 -0.581 -0.528 1.00 0.71 C ATOM 395 O PRO A 25 -16.161 -0.470 -0.944 1.00 0.60 O ATOM 396 CB PRO A 25 -19.214 -1.072 -2.096 1.00 0.93 C ATOM 397 CG PRO A 25 -18.620 -1.001 -3.465 1.00 0.91 C ATOM 398 CD PRO A 25 -18.218 0.432 -3.691 1.00 0.84 C ATOM 0 HA PRO A 25 -19.125 0.470 -0.540 1.00 0.82 H new ATOM 0 HB2 PRO A 25 -19.069 -2.057 -1.653 1.00 0.93 H new ATOM 0 HB3 PRO A 25 -20.288 -0.890 -2.122 1.00 0.93 H new ATOM 0 HG2 PRO A 25 -17.757 -1.662 -3.547 1.00 0.91 H new ATOM 0 HG3 PRO A 25 -19.341 -1.323 -4.216 1.00 0.91 H new ATOM 0 HD2 PRO A 25 -17.302 0.502 -4.278 1.00 0.84 H new ATOM 0 HD3 PRO A 25 -18.987 0.982 -4.233 1.00 0.84 H new ATOM 406 N LYS A 26 -17.563 -1.201 0.593 1.00 0.76 N ATOM 407 CA LYS A 26 -16.465 -1.804 1.415 1.00 0.68 C ATOM 408 C LYS A 26 -15.662 -2.813 0.588 1.00 0.60 C ATOM 409 O LYS A 26 -14.478 -2.998 0.801 1.00 0.52 O ATOM 410 CB LYS A 26 -17.172 -2.516 2.570 1.00 0.82 C ATOM 411 CG LYS A 26 -17.791 -1.482 3.513 1.00 0.93 C ATOM 412 CD LYS A 26 -16.703 -0.859 4.391 1.00 1.22 C ATOM 413 CE LYS A 26 -17.357 0.064 5.423 1.00 1.61 C ATOM 414 NZ LYS A 26 -16.247 0.513 6.311 1.00 2.00 N ATOM 0 H LYS A 26 -18.500 -1.318 0.979 1.00 0.76 H new ATOM 0 HA LYS A 26 -15.762 -1.048 1.765 1.00 0.68 H new ATOM 0 HB2 LYS A 26 -17.946 -3.178 2.182 1.00 0.82 H new ATOM 0 HB3 LYS A 26 -16.463 -3.140 3.114 1.00 0.82 H new ATOM 0 HG2 LYS A 26 -18.293 -0.706 2.936 1.00 0.93 H new ATOM 0 HG3 LYS A 26 -18.548 -1.955 4.138 1.00 0.93 H new ATOM 0 HD2 LYS A 26 -16.133 -1.640 4.894 1.00 1.22 H new ATOM 0 HD3 LYS A 26 -16.000 -0.297 3.776 1.00 1.22 H new ATOM 0 HE2 LYS A 26 -17.842 0.913 4.940 1.00 1.61 H new ATOM 0 HE3 LYS A 26 -18.125 -0.462 5.990 1.00 1.61 H new ATOM 0 HZ1 LYS A 26 -16.623 1.149 7.043 1.00 2.00 H new ATOM 0 HZ2 LYS A 26 -15.808 -0.314 6.764 1.00 2.00 H new ATOM 0 HZ3 LYS A 26 -15.534 1.018 5.747 1.00 2.00 H new ATOM 428 N GLU A 27 -16.303 -3.476 -0.341 1.00 0.66 N ATOM 429 CA GLU A 27 -15.587 -4.491 -1.176 1.00 0.65 C ATOM 430 C GLU A 27 -14.415 -3.843 -1.921 1.00 0.56 C ATOM 431 O GLU A 27 -13.353 -4.425 -2.042 1.00 0.55 O ATOM 432 CB GLU A 27 -16.627 -5.000 -2.175 1.00 0.78 C ATOM 433 CG GLU A 27 -17.673 -5.842 -1.439 1.00 1.25 C ATOM 434 CD GLU A 27 -18.856 -6.158 -2.369 1.00 1.61 C ATOM 435 OE1 GLU A 27 -18.822 -5.747 -3.521 1.00 2.22 O ATOM 436 OE2 GLU A 27 -19.777 -6.815 -1.913 1.00 2.08 O ATOM 0 H GLU A 27 -17.293 -3.359 -0.558 1.00 0.66 H new ATOM 0 HA GLU A 27 -15.175 -5.296 -0.567 1.00 0.65 H new ATOM 0 HB2 GLU A 27 -17.108 -4.160 -2.675 1.00 0.78 H new ATOM 0 HB3 GLU A 27 -16.143 -5.597 -2.948 1.00 0.78 H new ATOM 0 HG2 GLU A 27 -17.221 -6.769 -1.087 1.00 1.25 H new ATOM 0 HG3 GLU A 27 -18.027 -5.306 -0.559 1.00 1.25 H new ATOM 443 N ASP A 28 -14.604 -2.649 -2.421 1.00 0.53 N ATOM 444 CA ASP A 28 -13.500 -1.963 -3.162 1.00 0.49 C ATOM 445 C ASP A 28 -12.380 -1.548 -2.205 1.00 0.39 C ATOM 446 O ASP A 28 -11.211 -1.684 -2.515 1.00 0.36 O ATOM 447 CB ASP A 28 -14.146 -0.723 -3.787 1.00 0.52 C ATOM 448 CG ASP A 28 -14.935 -1.110 -5.048 1.00 0.68 C ATOM 449 OD1 ASP A 28 -14.807 -2.242 -5.492 1.00 1.46 O ATOM 450 OD2 ASP A 28 -15.648 -0.262 -5.555 1.00 1.05 O ATOM 0 H ASP A 28 -15.473 -2.119 -2.349 1.00 0.53 H new ATOM 0 HA ASP A 28 -13.051 -2.616 -3.910 1.00 0.49 H new ATOM 0 HB2 ASP A 28 -14.811 -0.248 -3.065 1.00 0.52 H new ATOM 0 HB3 ASP A 28 -13.377 0.007 -4.041 1.00 0.52 H new ATOM 455 N VAL A 29 -12.728 -1.044 -1.048 1.00 0.37 N ATOM 456 CA VAL A 29 -11.679 -0.618 -0.071 1.00 0.32 C ATOM 457 C VAL A 29 -10.914 -1.843 0.433 1.00 0.29 C ATOM 458 O VAL A 29 -9.698 -1.882 0.412 1.00 0.27 O ATOM 459 CB VAL A 29 -12.448 0.048 1.078 1.00 0.38 C ATOM 460 CG1 VAL A 29 -11.473 0.498 2.171 1.00 0.57 C ATOM 461 CG2 VAL A 29 -13.208 1.265 0.546 1.00 0.65 C ATOM 0 H VAL A 29 -13.690 -0.909 -0.738 1.00 0.37 H new ATOM 0 HA VAL A 29 -10.949 0.060 -0.513 1.00 0.32 H new ATOM 0 HB VAL A 29 -13.151 -0.671 1.498 1.00 0.38 H new ATOM 0 HG11 VAL A 29 -12.028 0.969 2.982 1.00 0.57 H new ATOM 0 HG12 VAL A 29 -10.933 -0.367 2.556 1.00 0.57 H new ATOM 0 HG13 VAL A 29 -10.763 1.212 1.754 1.00 0.57 H new ATOM 0 HG21 VAL A 29 -13.754 1.738 1.362 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -12.501 1.978 0.121 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -13.910 0.947 -0.224 1.00 0.65 H new ATOM 471 N ASP A 30 -11.626 -2.839 0.888 1.00 0.34 N ATOM 472 CA ASP A 30 -10.958 -4.072 1.402 1.00 0.37 C ATOM 473 C ASP A 30 -10.111 -4.728 0.306 1.00 0.34 C ATOM 474 O ASP A 30 -8.981 -5.116 0.536 1.00 0.34 O ATOM 475 CB ASP A 30 -12.106 -4.993 1.831 1.00 0.45 C ATOM 476 CG ASP A 30 -12.783 -4.421 3.081 1.00 0.51 C ATOM 477 OD1 ASP A 30 -12.101 -3.778 3.863 1.00 1.02 O ATOM 478 OD2 ASP A 30 -13.973 -4.641 3.238 1.00 1.33 O ATOM 0 H ASP A 30 -12.645 -2.853 0.926 1.00 0.34 H new ATOM 0 HA ASP A 30 -10.278 -3.857 2.226 1.00 0.37 H new ATOM 0 HB2 ASP A 30 -12.831 -5.087 1.023 1.00 0.45 H new ATOM 0 HB3 ASP A 30 -11.726 -5.994 2.037 1.00 0.45 H new ATOM 483 N ALA A 31 -10.646 -4.856 -0.883 1.00 0.36 N ATOM 484 CA ALA A 31 -9.864 -5.486 -1.992 1.00 0.38 C ATOM 485 C ALA A 31 -8.619 -4.657 -2.302 1.00 0.33 C ATOM 486 O ALA A 31 -7.523 -5.177 -2.396 1.00 0.36 O ATOM 487 CB ALA A 31 -10.805 -5.514 -3.199 1.00 0.46 C ATOM 0 H ALA A 31 -11.587 -4.553 -1.133 1.00 0.36 H new ATOM 0 HA ALA A 31 -9.523 -6.487 -1.727 1.00 0.38 H new ATOM 0 HB1 ALA A 31 -10.293 -5.965 -4.049 1.00 0.46 H new ATOM 0 HB2 ALA A 31 -11.691 -6.101 -2.956 1.00 0.46 H new ATOM 0 HB3 ALA A 31 -11.102 -4.496 -3.452 1.00 0.46 H new ATOM 493 N ALA A 32 -8.787 -3.372 -2.473 1.00 0.32 N ATOM 494 CA ALA A 32 -7.617 -2.498 -2.793 1.00 0.34 C ATOM 495 C ALA A 32 -6.610 -2.503 -1.642 1.00 0.31 C ATOM 496 O ALA A 32 -5.416 -2.593 -1.865 1.00 0.36 O ATOM 497 CB ALA A 32 -8.196 -1.096 -2.993 1.00 0.39 C ATOM 0 H ALA A 32 -9.683 -2.889 -2.405 1.00 0.32 H new ATOM 0 HA ALA A 32 -7.085 -2.846 -3.678 1.00 0.34 H new ATOM 0 HB1 ALA A 32 -7.391 -0.401 -3.231 1.00 0.39 H new ATOM 0 HB2 ALA A 32 -8.916 -1.113 -3.812 1.00 0.39 H new ATOM 0 HB3 ALA A 32 -8.694 -0.774 -2.079 1.00 0.39 H new ATOM 503 N VAL A 33 -7.071 -2.409 -0.415 1.00 0.26 N ATOM 504 CA VAL A 33 -6.115 -2.412 0.730 1.00 0.29 C ATOM 505 C VAL A 33 -5.427 -3.778 0.796 1.00 0.31 C ATOM 506 O VAL A 33 -4.250 -3.875 1.070 1.00 0.35 O ATOM 507 CB VAL A 33 -6.950 -2.060 1.991 1.00 0.31 C ATOM 508 CG1 VAL A 33 -7.535 -3.293 2.705 1.00 0.55 C ATOM 509 CG2 VAL A 33 -6.053 -1.297 2.970 1.00 0.57 C ATOM 0 H VAL A 33 -8.056 -2.331 -0.163 1.00 0.26 H new ATOM 0 HA VAL A 33 -5.312 -1.681 0.634 1.00 0.29 H new ATOM 0 HB VAL A 33 -7.796 -1.458 1.660 1.00 0.31 H new ATOM 0 HG11 VAL A 33 -8.106 -2.972 3.576 1.00 0.55 H new ATOM 0 HG12 VAL A 33 -8.190 -3.833 2.021 1.00 0.55 H new ATOM 0 HG13 VAL A 33 -6.724 -3.948 3.024 1.00 0.55 H new ATOM 0 HG21 VAL A 33 -6.624 -1.041 3.863 1.00 0.57 H new ATOM 0 HG22 VAL A 33 -5.204 -1.922 3.248 1.00 0.57 H new ATOM 0 HG23 VAL A 33 -5.692 -0.384 2.497 1.00 0.57 H new ATOM 519 N LYS A 34 -6.154 -4.826 0.511 1.00 0.30 N ATOM 520 CA LYS A 34 -5.545 -6.192 0.515 1.00 0.34 C ATOM 521 C LYS A 34 -4.408 -6.240 -0.511 1.00 0.35 C ATOM 522 O LYS A 34 -3.376 -6.848 -0.296 1.00 0.38 O ATOM 523 CB LYS A 34 -6.676 -7.141 0.112 1.00 0.35 C ATOM 524 CG LYS A 34 -6.168 -8.584 0.117 1.00 1.04 C ATOM 525 CD LYS A 34 -5.988 -9.057 1.561 1.00 1.51 C ATOM 526 CE LYS A 34 -7.254 -9.785 2.020 1.00 2.23 C ATOM 527 NZ LYS A 34 -6.878 -10.440 3.304 1.00 2.82 N ATOM 0 H LYS A 34 -7.146 -4.796 0.275 1.00 0.30 H new ATOM 0 HA LYS A 34 -5.126 -6.463 1.484 1.00 0.34 H new ATOM 0 HB2 LYS A 34 -7.513 -7.038 0.803 1.00 0.35 H new ATOM 0 HB3 LYS A 34 -7.047 -6.880 -0.879 1.00 0.35 H new ATOM 0 HG2 LYS A 34 -6.874 -9.231 -0.403 1.00 1.04 H new ATOM 0 HG3 LYS A 34 -5.221 -8.649 -0.419 1.00 1.04 H new ATOM 0 HD2 LYS A 34 -5.127 -9.722 1.633 1.00 1.51 H new ATOM 0 HD3 LYS A 34 -5.789 -8.206 2.212 1.00 1.51 H new ATOM 0 HE2 LYS A 34 -8.081 -9.089 2.159 1.00 2.23 H new ATOM 0 HE3 LYS A 34 -7.577 -10.519 1.282 1.00 2.23 H new ATOM 0 HZ1 LYS A 34 -7.696 -10.960 3.681 1.00 2.82 H new ATOM 0 HZ2 LYS A 34 -6.093 -11.102 3.139 1.00 2.82 H new ATOM 0 HZ3 LYS A 34 -6.582 -9.716 3.989 1.00 2.82 H new ATOM 541 N GLN A 35 -4.615 -5.605 -1.635 1.00 0.36 N ATOM 542 CA GLN A 35 -3.579 -5.602 -2.712 1.00 0.40 C ATOM 543 C GLN A 35 -2.276 -4.981 -2.207 1.00 0.41 C ATOM 544 O GLN A 35 -1.204 -5.509 -2.432 1.00 0.40 O ATOM 545 CB GLN A 35 -4.175 -4.730 -3.821 1.00 0.47 C ATOM 546 CG GLN A 35 -3.466 -5.024 -5.145 1.00 0.56 C ATOM 547 CD GLN A 35 -4.217 -4.345 -6.294 1.00 1.04 C ATOM 548 OE1 GLN A 35 -5.365 -3.971 -6.153 1.00 1.73 O ATOM 549 NE2 GLN A 35 -3.612 -4.171 -7.437 1.00 1.71 N ATOM 0 H GLN A 35 -5.464 -5.084 -1.855 1.00 0.36 H new ATOM 0 HA GLN A 35 -3.340 -6.610 -3.050 1.00 0.40 H new ATOM 0 HB2 GLN A 35 -5.243 -4.927 -3.918 1.00 0.47 H new ATOM 0 HB3 GLN A 35 -4.067 -3.676 -3.566 1.00 0.47 H new ATOM 0 HG2 GLN A 35 -2.438 -4.663 -5.106 1.00 0.56 H new ATOM 0 HG3 GLN A 35 -3.420 -6.100 -5.313 1.00 0.56 H new ATOM 0 HE21 GLN A 35 -2.649 -4.484 -7.557 1.00 1.71 H new ATOM 0 HE22 GLN A 35 -4.102 -3.722 -8.210 1.00 1.71 H new ATOM 558 N LEU A 36 -2.355 -3.863 -1.528 1.00 0.47 N ATOM 559 CA LEU A 36 -1.109 -3.215 -1.015 1.00 0.55 C ATOM 560 C LEU A 36 -0.367 -4.165 -0.057 1.00 0.52 C ATOM 561 O LEU A 36 0.850 -4.197 -0.032 1.00 0.53 O ATOM 562 CB LEU A 36 -1.563 -1.887 -0.360 1.00 0.72 C ATOM 563 CG LEU A 36 -1.851 -2.038 1.143 1.00 0.59 C ATOM 564 CD1 LEU A 36 -0.551 -1.869 1.936 1.00 1.53 C ATOM 565 CD2 LEU A 36 -2.868 -0.970 1.583 1.00 1.26 C ATOM 0 H LEU A 36 -3.223 -3.374 -1.308 1.00 0.47 H new ATOM 0 HA LEU A 36 -0.386 -2.999 -1.802 1.00 0.55 H new ATOM 0 HB2 LEU A 36 -0.790 -1.132 -0.504 1.00 0.72 H new ATOM 0 HB3 LEU A 36 -2.460 -1.525 -0.864 1.00 0.72 H new ATOM 0 HG LEU A 36 -2.263 -3.029 1.334 1.00 0.59 H new ATOM 0 HD11 LEU A 36 -0.758 -1.976 3.001 1.00 1.53 H new ATOM 0 HD12 LEU A 36 0.165 -2.630 1.627 1.00 1.53 H new ATOM 0 HD13 LEU A 36 -0.134 -0.880 1.745 1.00 1.53 H new ATOM 0 HD21 LEU A 36 -3.071 -1.078 2.648 1.00 1.26 H new ATOM 0 HD22 LEU A 36 -2.460 0.022 1.390 1.00 1.26 H new ATOM 0 HD23 LEU A 36 -3.794 -1.097 1.022 1.00 1.26 H new ATOM 577 N LEU A 37 -1.087 -4.950 0.718 1.00 0.51 N ATOM 578 CA LEU A 37 -0.408 -5.903 1.654 1.00 0.53 C ATOM 579 C LEU A 37 0.488 -6.850 0.861 1.00 0.47 C ATOM 580 O LEU A 37 1.590 -7.165 1.271 1.00 0.48 O ATOM 581 CB LEU A 37 -1.520 -6.678 2.352 1.00 0.59 C ATOM 582 CG LEU A 37 -1.938 -5.939 3.623 1.00 0.75 C ATOM 583 CD1 LEU A 37 -3.085 -4.985 3.302 1.00 1.36 C ATOM 584 CD2 LEU A 37 -2.398 -6.950 4.676 1.00 1.24 C ATOM 0 H LEU A 37 -2.107 -4.970 0.741 1.00 0.51 H new ATOM 0 HA LEU A 37 0.220 -5.383 2.378 1.00 0.53 H new ATOM 0 HB2 LEU A 37 -2.375 -6.788 1.685 1.00 0.59 H new ATOM 0 HB3 LEU A 37 -1.177 -7.683 2.599 1.00 0.59 H new ATOM 0 HG LEU A 37 -1.090 -5.374 4.009 1.00 0.75 H new ATOM 0 HD11 LEU A 37 -3.384 -4.458 4.208 1.00 1.36 H new ATOM 0 HD12 LEU A 37 -2.759 -4.264 2.553 1.00 1.36 H new ATOM 0 HD13 LEU A 37 -3.932 -5.552 2.916 1.00 1.36 H new ATOM 0 HD21 LEU A 37 -2.696 -6.422 5.582 1.00 1.24 H new ATOM 0 HD22 LEU A 37 -3.246 -7.516 4.291 1.00 1.24 H new ATOM 0 HD23 LEU A 37 -1.580 -7.633 4.906 1.00 1.24 H new ATOM 596 N SER A 38 0.028 -7.293 -0.285 1.00 0.41 N ATOM 597 CA SER A 38 0.863 -8.208 -1.123 1.00 0.39 C ATOM 598 C SER A 38 2.170 -7.497 -1.492 1.00 0.37 C ATOM 599 O SER A 38 3.233 -8.089 -1.478 1.00 0.37 O ATOM 600 CB SER A 38 0.026 -8.506 -2.370 1.00 0.42 C ATOM 601 OG SER A 38 0.108 -7.413 -3.275 1.00 1.31 O ATOM 0 H SER A 38 -0.886 -7.061 -0.674 1.00 0.41 H new ATOM 0 HA SER A 38 1.127 -9.130 -0.605 1.00 0.39 H new ATOM 0 HB2 SER A 38 0.384 -9.416 -2.851 1.00 0.42 H new ATOM 0 HB3 SER A 38 -1.013 -8.681 -2.089 1.00 0.42 H new ATOM 0 HG SER A 38 -0.682 -6.842 -3.171 1.00 1.31 H new ATOM 607 N LEU A 39 2.094 -6.223 -1.801 1.00 0.39 N ATOM 608 CA LEU A 39 3.335 -5.464 -2.145 1.00 0.43 C ATOM 609 C LEU A 39 4.236 -5.398 -0.911 1.00 0.44 C ATOM 610 O LEU A 39 5.418 -5.682 -0.976 1.00 0.42 O ATOM 611 CB LEU A 39 2.863 -4.059 -2.542 1.00 0.54 C ATOM 612 CG LEU A 39 1.915 -4.140 -3.746 1.00 0.57 C ATOM 613 CD1 LEU A 39 1.437 -2.735 -4.115 1.00 0.72 C ATOM 614 CD2 LEU A 39 2.649 -4.753 -4.945 1.00 0.61 C ATOM 0 H LEU A 39 1.231 -5.681 -1.829 1.00 0.39 H new ATOM 0 HA LEU A 39 3.903 -5.931 -2.950 1.00 0.43 H new ATOM 0 HB2 LEU A 39 2.355 -3.587 -1.701 1.00 0.54 H new ATOM 0 HB3 LEU A 39 3.722 -3.434 -2.787 1.00 0.54 H new ATOM 0 HG LEU A 39 1.060 -4.764 -3.486 1.00 0.57 H new ATOM 0 HD11 LEU A 39 0.764 -2.793 -4.970 1.00 0.72 H new ATOM 0 HD12 LEU A 39 0.911 -2.296 -3.268 1.00 0.72 H new ATOM 0 HD13 LEU A 39 2.296 -2.114 -4.370 1.00 0.72 H new ATOM 0 HD21 LEU A 39 1.971 -4.808 -5.797 1.00 0.61 H new ATOM 0 HD22 LEU A 39 3.507 -4.132 -5.203 1.00 0.61 H new ATOM 0 HD23 LEU A 39 2.991 -5.755 -4.688 1.00 0.61 H new ATOM 626 N LYS A 40 3.674 -5.048 0.220 1.00 0.55 N ATOM 627 CA LYS A 40 4.477 -4.987 1.480 1.00 0.65 C ATOM 628 C LYS A 40 5.030 -6.378 1.790 1.00 0.60 C ATOM 629 O LYS A 40 6.096 -6.523 2.357 1.00 0.64 O ATOM 630 CB LYS A 40 3.511 -4.529 2.575 1.00 0.85 C ATOM 631 CG LYS A 40 4.265 -4.399 3.900 1.00 1.33 C ATOM 632 CD LYS A 40 3.299 -3.941 4.994 1.00 1.42 C ATOM 633 CE LYS A 40 2.253 -5.033 5.240 1.00 2.23 C ATOM 634 NZ LYS A 40 1.765 -4.808 6.632 1.00 2.38 N ATOM 0 H LYS A 40 2.690 -4.801 0.325 1.00 0.55 H new ATOM 0 HA LYS A 40 5.323 -4.304 1.401 1.00 0.65 H new ATOM 0 HB2 LYS A 40 3.064 -3.573 2.304 1.00 0.85 H new ATOM 0 HB3 LYS A 40 2.695 -5.245 2.677 1.00 0.85 H new ATOM 0 HG2 LYS A 40 4.712 -5.355 4.172 1.00 1.33 H new ATOM 0 HG3 LYS A 40 5.081 -3.684 3.798 1.00 1.33 H new ATOM 0 HD2 LYS A 40 3.846 -3.733 5.913 1.00 1.42 H new ATOM 0 HD3 LYS A 40 2.809 -3.013 4.697 1.00 1.42 H new ATOM 0 HE2 LYS A 40 1.436 -4.964 4.521 1.00 2.23 H new ATOM 0 HE3 LYS A 40 2.689 -6.026 5.132 1.00 2.23 H new ATOM 0 HZ1 LYS A 40 1.046 -5.521 6.867 1.00 2.38 H new ATOM 0 HZ2 LYS A 40 2.561 -4.887 7.296 1.00 2.38 H new ATOM 0 HZ3 LYS A 40 1.347 -3.858 6.704 1.00 2.38 H new ATOM 648 N ALA A 41 4.301 -7.405 1.418 1.00 0.59 N ATOM 649 CA ALA A 41 4.770 -8.799 1.687 1.00 0.64 C ATOM 650 C ALA A 41 6.112 -9.027 0.991 1.00 0.59 C ATOM 651 O ALA A 41 7.015 -9.605 1.560 1.00 0.67 O ATOM 652 CB ALA A 41 3.692 -9.718 1.099 1.00 0.69 C ATOM 0 H ALA A 41 3.402 -7.336 0.940 1.00 0.59 H new ATOM 0 HA ALA A 41 4.915 -8.991 2.750 1.00 0.64 H new ATOM 0 HB1 ALA A 41 3.973 -10.759 1.262 1.00 0.69 H new ATOM 0 HB2 ALA A 41 2.738 -9.519 1.588 1.00 0.69 H new ATOM 0 HB3 ALA A 41 3.598 -9.530 0.029 1.00 0.69 H new ATOM 658 N GLU A 42 6.261 -8.549 -0.224 1.00 0.52 N ATOM 659 CA GLU A 42 7.568 -8.715 -0.933 1.00 0.59 C ATOM 660 C GLU A 42 8.664 -7.992 -0.145 1.00 0.61 C ATOM 661 O GLU A 42 9.703 -8.552 0.145 1.00 0.73 O ATOM 662 CB GLU A 42 7.370 -8.078 -2.309 1.00 0.61 C ATOM 663 CG GLU A 42 6.418 -8.944 -3.143 1.00 0.68 C ATOM 664 CD GLU A 42 6.207 -8.317 -4.530 1.00 1.22 C ATOM 665 OE1 GLU A 42 6.577 -7.167 -4.713 1.00 1.79 O ATOM 666 OE2 GLU A 42 5.685 -9.006 -5.391 1.00 1.90 O ATOM 0 H GLU A 42 5.540 -8.056 -0.750 1.00 0.52 H new ATOM 0 HA GLU A 42 7.868 -9.759 -1.026 1.00 0.59 H new ATOM 0 HB2 GLU A 42 6.963 -7.073 -2.201 1.00 0.61 H new ATOM 0 HB3 GLU A 42 8.329 -7.980 -2.817 1.00 0.61 H new ATOM 0 HG2 GLU A 42 6.827 -9.949 -3.249 1.00 0.68 H new ATOM 0 HG3 GLU A 42 5.461 -9.042 -2.631 1.00 0.68 H new ATOM 673 N TYR A 43 8.420 -6.759 0.234 1.00 0.56 N ATOM 674 CA TYR A 43 9.427 -6.006 1.044 1.00 0.66 C ATOM 675 C TYR A 43 9.652 -6.749 2.366 1.00 0.73 C ATOM 676 O TYR A 43 10.752 -6.833 2.877 1.00 0.86 O ATOM 677 CB TYR A 43 8.809 -4.624 1.299 1.00 0.69 C ATOM 678 CG TYR A 43 9.853 -3.541 1.098 1.00 0.83 C ATOM 679 CD1 TYR A 43 11.116 -3.650 1.702 1.00 1.42 C ATOM 680 CD2 TYR A 43 9.554 -2.423 0.309 1.00 1.68 C ATOM 681 CE1 TYR A 43 12.072 -2.645 1.515 1.00 1.65 C ATOM 682 CE2 TYR A 43 10.512 -1.418 0.124 1.00 1.98 C ATOM 683 CZ TYR A 43 11.771 -1.529 0.727 1.00 1.59 C ATOM 684 OH TYR A 43 12.713 -0.537 0.544 1.00 2.03 O ATOM 0 H TYR A 43 7.567 -6.243 0.017 1.00 0.56 H new ATOM 0 HA TYR A 43 10.389 -5.915 0.540 1.00 0.66 H new ATOM 0 HB2 TYR A 43 7.970 -4.462 0.622 1.00 0.69 H new ATOM 0 HB3 TYR A 43 8.414 -4.575 2.314 1.00 0.69 H new ATOM 0 HD1 TYR A 43 11.350 -4.510 2.312 1.00 1.42 H new ATOM 0 HD2 TYR A 43 8.584 -2.336 -0.157 1.00 1.68 H new ATOM 0 HE1 TYR A 43 13.043 -2.731 1.980 1.00 1.65 H new ATOM 0 HE2 TYR A 43 10.279 -0.557 -0.484 1.00 1.98 H new ATOM 0 HH TYR A 43 12.678 -0.220 -0.383 1.00 2.03 H new ATOM 694 N LYS A 44 8.590 -7.281 2.915 1.00 0.73 N ATOM 695 CA LYS A 44 8.677 -8.026 4.208 1.00 0.89 C ATOM 696 C LYS A 44 9.607 -9.237 4.091 1.00 0.98 C ATOM 697 O LYS A 44 10.175 -9.683 5.071 1.00 1.13 O ATOM 698 CB LYS A 44 7.250 -8.492 4.510 1.00 0.95 C ATOM 699 CG LYS A 44 7.222 -9.174 5.880 1.00 1.37 C ATOM 700 CD LYS A 44 5.803 -9.649 6.194 1.00 1.45 C ATOM 701 CE LYS A 44 5.786 -10.320 7.570 1.00 2.00 C ATOM 702 NZ LYS A 44 4.677 -11.311 7.504 1.00 2.12 N ATOM 0 H LYS A 44 7.653 -7.230 2.516 1.00 0.73 H new ATOM 0 HA LYS A 44 9.083 -7.393 4.997 1.00 0.89 H new ATOM 0 HB2 LYS A 44 6.567 -7.642 4.500 1.00 0.95 H new ATOM 0 HB3 LYS A 44 6.910 -9.184 3.739 1.00 0.95 H new ATOM 0 HG2 LYS A 44 7.909 -10.020 5.889 1.00 1.37 H new ATOM 0 HG3 LYS A 44 7.561 -8.480 6.649 1.00 1.37 H new ATOM 0 HD2 LYS A 44 5.113 -8.805 6.180 1.00 1.45 H new ATOM 0 HD3 LYS A 44 5.465 -10.350 5.431 1.00 1.45 H new ATOM 0 HE2 LYS A 44 6.738 -10.807 7.783 1.00 2.00 H new ATOM 0 HE3 LYS A 44 5.617 -9.591 8.362 1.00 2.00 H new ATOM 0 HZ1 LYS A 44 4.604 -11.811 8.413 1.00 2.12 H new ATOM 0 HZ2 LYS A 44 3.783 -10.818 7.307 1.00 2.12 H new ATOM 0 HZ3 LYS A 44 4.869 -11.997 6.746 1.00 2.12 H new ATOM 716 N GLU A 45 9.748 -9.792 2.912 1.00 0.96 N ATOM 717 CA GLU A 45 10.621 -10.999 2.746 1.00 1.12 C ATOM 718 C GLU A 45 12.034 -10.728 3.269 1.00 1.23 C ATOM 719 O GLU A 45 12.641 -11.585 3.886 1.00 1.40 O ATOM 720 CB GLU A 45 10.652 -11.284 1.243 1.00 1.12 C ATOM 721 CG GLU A 45 9.292 -11.831 0.797 1.00 1.13 C ATOM 722 CD GLU A 45 9.300 -12.126 -0.711 1.00 1.70 C ATOM 723 OE1 GLU A 45 10.273 -11.788 -1.369 1.00 2.41 O ATOM 724 OE2 GLU A 45 8.327 -12.691 -1.183 1.00 2.07 O ATOM 0 H GLU A 45 9.298 -9.463 2.058 1.00 0.96 H new ATOM 0 HA GLU A 45 10.236 -11.848 3.311 1.00 1.12 H new ATOM 0 HB2 GLU A 45 10.886 -10.372 0.694 1.00 1.12 H new ATOM 0 HB3 GLU A 45 11.438 -12.004 1.015 1.00 1.12 H new ATOM 0 HG2 GLU A 45 9.060 -12.741 1.350 1.00 1.13 H new ATOM 0 HG3 GLU A 45 8.509 -11.109 1.028 1.00 1.13 H new ATOM 731 N LYS A 46 12.563 -9.556 3.029 1.00 1.19 N ATOM 732 CA LYS A 46 13.941 -9.255 3.521 1.00 1.38 C ATOM 733 C LYS A 46 13.973 -9.260 5.056 1.00 1.48 C ATOM 734 O LYS A 46 14.695 -10.031 5.660 1.00 1.64 O ATOM 735 CB LYS A 46 14.265 -7.858 2.987 1.00 1.36 C ATOM 736 CG LYS A 46 14.439 -7.910 1.467 1.00 1.34 C ATOM 737 CD LYS A 46 14.763 -6.507 0.949 1.00 1.84 C ATOM 738 CE LYS A 46 14.939 -6.543 -0.572 1.00 1.81 C ATOM 739 NZ LYS A 46 13.572 -6.790 -1.111 1.00 2.31 N ATOM 0 H LYS A 46 12.106 -8.801 2.519 1.00 1.19 H new ATOM 0 HA LYS A 46 14.664 -9.997 3.184 1.00 1.38 H new ATOM 0 HB2 LYS A 46 13.465 -7.165 3.247 1.00 1.36 H new ATOM 0 HB3 LYS A 46 15.176 -7.483 3.454 1.00 1.36 H new ATOM 0 HG2 LYS A 46 15.240 -8.601 1.204 1.00 1.34 H new ATOM 0 HG3 LYS A 46 13.529 -8.283 0.997 1.00 1.34 H new ATOM 0 HD2 LYS A 46 13.962 -5.817 1.215 1.00 1.84 H new ATOM 0 HD3 LYS A 46 15.673 -6.136 1.421 1.00 1.84 H new ATOM 0 HE2 LYS A 46 15.347 -5.603 -0.945 1.00 1.81 H new ATOM 0 HE3 LYS A 46 15.630 -7.331 -0.871 1.00 1.81 H new ATOM 0 HZ1 LYS A 46 13.510 -6.421 -2.081 1.00 2.31 H new ATOM 0 HZ2 LYS A 46 13.380 -7.812 -1.116 1.00 2.31 H new ATOM 0 HZ3 LYS A 46 12.871 -6.309 -0.512 1.00 2.31 H new ATOM 753 N THR A 47 13.200 -8.408 5.692 1.00 1.46 N ATOM 754 CA THR A 47 13.199 -8.375 7.191 1.00 1.61 C ATOM 755 C THR A 47 11.998 -7.587 7.740 1.00 1.64 C ATOM 756 O THR A 47 12.086 -6.987 8.796 1.00 1.83 O ATOM 757 CB THR A 47 14.516 -7.683 7.559 1.00 1.71 C ATOM 758 OG1 THR A 47 14.653 -7.646 8.972 1.00 2.51 O ATOM 759 CG2 THR A 47 14.533 -6.255 6.999 1.00 1.98 C ATOM 0 H THR A 47 12.575 -7.740 5.242 1.00 1.46 H new ATOM 0 HA THR A 47 13.115 -9.374 7.618 1.00 1.61 H new ATOM 0 HB THR A 47 15.347 -8.242 7.128 1.00 1.71 H new ATOM 0 HG1 THR A 47 13.799 -7.385 9.377 1.00 2.51 H new ATOM 0 HG21 THR A 47 15.473 -5.771 7.265 1.00 1.98 H new ATOM 0 HG22 THR A 47 14.437 -6.289 5.914 1.00 1.98 H new ATOM 0 HG23 THR A 47 13.701 -5.689 7.419 1.00 1.98 H new ATOM 767 N GLY A 48 10.897 -7.553 7.032 1.00 1.53 N ATOM 768 CA GLY A 48 9.721 -6.766 7.522 1.00 1.65 C ATOM 769 C GLY A 48 10.064 -5.275 7.473 1.00 1.57 C ATOM 770 O GLY A 48 10.306 -4.653 8.490 1.00 1.86 O ATOM 0 H GLY A 48 10.760 -8.032 6.142 1.00 1.53 H new ATOM 0 HA2 GLY A 48 8.847 -6.972 6.905 1.00 1.65 H new ATOM 0 HA3 GLY A 48 9.468 -7.061 8.540 1.00 1.65 H new ATOM 774 N GLN A 49 10.105 -4.707 6.295 1.00 1.30 N ATOM 775 CA GLN A 49 10.454 -3.259 6.163 1.00 1.38 C ATOM 776 C GLN A 49 9.220 -2.355 6.303 1.00 1.33 C ATOM 777 O GLN A 49 9.366 -1.172 6.523 1.00 1.59 O ATOM 778 CB GLN A 49 11.038 -3.127 4.759 1.00 1.34 C ATOM 779 CG GLN A 49 12.407 -3.809 4.698 1.00 1.56 C ATOM 780 CD GLN A 49 13.404 -3.030 5.560 1.00 2.10 C ATOM 781 OE1 GLN A 49 14.031 -3.588 6.438 1.00 2.70 O ATOM 782 NE2 GLN A 49 13.580 -1.754 5.343 1.00 2.50 N ATOM 0 H GLN A 49 9.911 -5.185 5.415 1.00 1.30 H new ATOM 0 HA GLN A 49 11.146 -2.949 6.946 1.00 1.38 H new ATOM 0 HB2 GLN A 49 10.364 -3.579 4.031 1.00 1.34 H new ATOM 0 HB3 GLN A 49 11.134 -2.074 4.493 1.00 1.34 H new ATOM 0 HG2 GLN A 49 12.329 -4.837 5.052 1.00 1.56 H new ATOM 0 HG3 GLN A 49 12.758 -3.853 3.667 1.00 1.56 H new ATOM 0 HE21 GLN A 49 13.054 -1.285 4.606 1.00 2.50 H new ATOM 0 HE22 GLN A 49 14.244 -1.227 5.911 1.00 2.50 H new ATOM 791 N GLU A 50 8.020 -2.908 6.182 1.00 1.22 N ATOM 792 CA GLU A 50 6.731 -2.113 6.298 1.00 1.34 C ATOM 793 C GLU A 50 6.875 -0.643 5.833 1.00 1.37 C ATOM 794 O GLU A 50 7.376 0.206 6.546 1.00 1.68 O ATOM 795 CB GLU A 50 6.320 -2.197 7.778 1.00 1.52 C ATOM 796 CG GLU A 50 7.463 -1.754 8.708 1.00 1.63 C ATOM 797 CD GLU A 50 7.016 -1.852 10.174 1.00 1.95 C ATOM 798 OE1 GLU A 50 5.820 -1.937 10.414 1.00 2.37 O ATOM 799 OE2 GLU A 50 7.880 -1.834 11.034 1.00 2.32 O ATOM 0 H GLU A 50 7.877 -3.902 6.003 1.00 1.22 H new ATOM 0 HA GLU A 50 5.971 -2.531 5.638 1.00 1.34 H new ATOM 0 HB2 GLU A 50 5.446 -1.569 7.950 1.00 1.52 H new ATOM 0 HB3 GLU A 50 6.030 -3.220 8.018 1.00 1.52 H new ATOM 0 HG2 GLU A 50 8.340 -2.381 8.544 1.00 1.63 H new ATOM 0 HG3 GLU A 50 7.755 -0.730 8.476 1.00 1.63 H new ATOM 806 N TYR A 51 6.445 -0.350 4.631 1.00 1.36 N ATOM 807 CA TYR A 51 6.572 1.044 4.094 1.00 1.46 C ATOM 808 C TYR A 51 5.876 2.066 5.009 1.00 1.37 C ATOM 809 O TYR A 51 4.807 1.820 5.534 1.00 1.51 O ATOM 810 CB TYR A 51 5.916 1.001 2.696 1.00 1.76 C ATOM 811 CG TYR A 51 4.403 0.895 2.799 1.00 1.54 C ATOM 812 CD1 TYR A 51 3.788 -0.351 2.986 1.00 2.01 C ATOM 813 CD2 TYR A 51 3.618 2.053 2.708 1.00 1.93 C ATOM 814 CE1 TYR A 51 2.393 -0.436 3.081 1.00 2.28 C ATOM 815 CE2 TYR A 51 2.225 1.966 2.802 1.00 2.22 C ATOM 816 CZ TYR A 51 1.612 0.722 2.989 1.00 2.18 C ATOM 817 OH TYR A 51 0.238 0.637 3.082 1.00 2.77 O ATOM 0 H TYR A 51 6.009 -1.018 3.995 1.00 1.36 H new ATOM 0 HA TYR A 51 7.613 1.362 4.042 1.00 1.46 H new ATOM 0 HB2 TYR A 51 6.183 1.899 2.139 1.00 1.76 H new ATOM 0 HB3 TYR A 51 6.305 0.151 2.135 1.00 1.76 H new ATOM 0 HD1 TYR A 51 4.390 -1.245 3.057 1.00 2.01 H new ATOM 0 HD2 TYR A 51 4.090 3.014 2.565 1.00 1.93 H new ATOM 0 HE1 TYR A 51 1.920 -1.396 3.225 1.00 2.28 H new ATOM 0 HE2 TYR A 51 1.622 2.859 2.730 1.00 2.22 H new ATOM 0 HH TYR A 51 -0.152 1.532 2.999 1.00 2.77 H new ATOM 827 N LYS A 52 6.481 3.217 5.185 1.00 1.79 N ATOM 828 CA LYS A 52 5.865 4.272 6.048 1.00 1.97 C ATOM 829 C LYS A 52 4.548 4.751 5.420 1.00 1.79 C ATOM 830 O LYS A 52 4.293 4.485 4.262 1.00 1.93 O ATOM 831 CB LYS A 52 6.882 5.416 6.089 1.00 2.70 C ATOM 832 CG LYS A 52 7.983 5.097 7.103 1.00 3.42 C ATOM 833 CD LYS A 52 9.140 6.081 6.918 1.00 3.91 C ATOM 834 CE LYS A 52 10.220 5.814 7.970 1.00 4.50 C ATOM 835 NZ LYS A 52 11.106 4.780 7.364 1.00 5.01 N ATOM 0 H LYS A 52 7.376 3.470 4.767 1.00 1.79 H new ATOM 0 HA LYS A 52 5.637 3.903 7.048 1.00 1.97 H new ATOM 0 HB2 LYS A 52 7.317 5.563 5.101 1.00 2.70 H new ATOM 0 HB3 LYS A 52 6.384 6.347 6.360 1.00 2.70 H new ATOM 0 HG2 LYS A 52 7.590 5.166 8.117 1.00 3.42 H new ATOM 0 HG3 LYS A 52 8.335 4.074 6.966 1.00 3.42 H new ATOM 0 HD2 LYS A 52 9.560 5.978 5.918 1.00 3.91 H new ATOM 0 HD3 LYS A 52 8.777 7.105 7.008 1.00 3.91 H new ATOM 0 HE2 LYS A 52 10.776 6.722 8.203 1.00 4.50 H new ATOM 0 HE3 LYS A 52 9.782 5.460 8.903 1.00 4.50 H new ATOM 0 HZ1 LYS A 52 11.871 4.546 8.028 1.00 5.01 H new ATOM 0 HZ2 LYS A 52 10.551 3.924 7.159 1.00 5.01 H new ATOM 0 HZ3 LYS A 52 11.515 5.147 6.481 1.00 5.01 H new ATOM 849 N PRO A 53 3.738 5.432 6.202 1.00 2.16 N ATOM 850 CA PRO A 53 2.435 5.920 5.685 1.00 2.66 C ATOM 851 C PRO A 53 2.627 7.056 4.678 1.00 2.84 C ATOM 852 O PRO A 53 1.832 7.220 3.771 1.00 3.45 O ATOM 853 CB PRO A 53 1.708 6.404 6.935 1.00 3.38 C ATOM 854 CG PRO A 53 2.792 6.734 7.910 1.00 3.44 C ATOM 855 CD PRO A 53 3.945 5.812 7.610 1.00 2.72 C ATOM 0 HA PRO A 53 1.881 5.150 5.148 1.00 2.66 H new ATOM 0 HB2 PRO A 53 1.092 7.277 6.720 1.00 3.38 H new ATOM 0 HB3 PRO A 53 1.044 5.634 7.328 1.00 3.38 H new ATOM 0 HG2 PRO A 53 3.095 7.776 7.812 1.00 3.44 H new ATOM 0 HG3 PRO A 53 2.445 6.598 8.934 1.00 3.44 H new ATOM 0 HD2 PRO A 53 4.903 6.311 7.752 1.00 2.72 H new ATOM 0 HD3 PRO A 53 3.940 4.940 8.264 1.00 2.72 H new ATOM 863 N GLY A 54 3.671 7.839 4.817 1.00 2.67 N ATOM 864 CA GLY A 54 3.895 8.956 3.847 1.00 2.91 C ATOM 865 C GLY A 54 4.685 8.495 2.617 1.00 2.78 C ATOM 866 O GLY A 54 5.397 9.279 2.025 1.00 3.07 O ATOM 0 H GLY A 54 4.371 7.754 5.554 1.00 2.67 H new ATOM 0 HA2 GLY A 54 2.933 9.360 3.530 1.00 2.91 H new ATOM 0 HA3 GLY A 54 4.433 9.764 4.342 1.00 2.91 H new ATOM 870 N ASN A 55 4.571 7.246 2.223 1.00 2.55 N ATOM 871 CA ASN A 55 5.319 6.754 1.016 1.00 2.74 C ATOM 872 C ASN A 55 6.830 7.100 1.134 1.00 2.67 C ATOM 873 O ASN A 55 7.247 7.646 2.135 1.00 2.81 O ATOM 874 CB ASN A 55 4.593 7.430 -0.183 1.00 3.37 C ATOM 875 CG ASN A 55 5.251 8.750 -0.622 1.00 3.63 C ATOM 876 OD1 ASN A 55 6.306 8.749 -1.217 1.00 3.80 O ATOM 877 ND2 ASN A 55 4.653 9.881 -0.363 1.00 4.09 N ATOM 0 H ASN A 55 3.992 6.545 2.685 1.00 2.55 H new ATOM 0 HA ASN A 55 5.311 5.671 0.896 1.00 2.74 H new ATOM 0 HB2 ASN A 55 4.579 6.740 -1.027 1.00 3.37 H new ATOM 0 HB3 ASN A 55 3.555 7.622 0.090 1.00 3.37 H new ATOM 0 HD21 ASN A 55 5.074 10.761 -0.662 1.00 4.09 H new ATOM 0 HD22 ASN A 55 3.764 9.885 0.138 1.00 4.09 H new ATOM 884 N PRO A 56 7.610 6.761 0.125 1.00 2.84 N ATOM 885 CA PRO A 56 9.071 7.049 0.180 1.00 3.03 C ATOM 886 C PRO A 56 9.351 8.558 0.075 1.00 3.34 C ATOM 887 O PRO A 56 8.597 9.284 -0.537 1.00 4.10 O ATOM 888 CB PRO A 56 9.636 6.315 -1.030 1.00 3.64 C ATOM 889 CG PRO A 56 8.484 6.170 -1.970 1.00 3.89 C ATOM 890 CD PRO A 56 7.237 6.082 -1.129 1.00 3.29 C ATOM 0 HA PRO A 56 9.519 6.729 1.121 1.00 3.03 H new ATOM 0 HB2 PRO A 56 10.450 6.877 -1.488 1.00 3.64 H new ATOM 0 HB3 PRO A 56 10.040 5.343 -0.748 1.00 3.64 H new ATOM 0 HG2 PRO A 56 8.431 7.021 -2.650 1.00 3.89 H new ATOM 0 HG3 PRO A 56 8.598 5.277 -2.585 1.00 3.89 H new ATOM 0 HD2 PRO A 56 6.392 6.572 -1.613 1.00 3.29 H new ATOM 0 HD3 PRO A 56 6.946 5.047 -0.952 1.00 3.29 H new ATOM 898 N PRO A 57 10.431 8.992 0.693 1.00 3.04 N ATOM 899 CA PRO A 57 10.783 10.432 0.669 1.00 3.64 C ATOM 900 C PRO A 57 11.247 10.850 -0.729 1.00 4.29 C ATOM 901 O PRO A 57 10.455 11.449 -1.438 1.00 4.82 O ATOM 902 CB PRO A 57 11.918 10.548 1.683 1.00 3.43 C ATOM 903 CG PRO A 57 12.520 9.182 1.750 1.00 2.93 C ATOM 904 CD PRO A 57 11.418 8.202 1.447 1.00 2.55 C ATOM 905 OXT PRO A 57 12.385 10.566 -1.064 1.00 4.61 O ATOM 0 HA PRO A 57 9.941 11.080 0.911 1.00 3.64 H new ATOM 0 HB2 PRO A 57 12.654 11.288 1.368 1.00 3.43 H new ATOM 0 HB3 PRO A 57 11.545 10.863 2.658 1.00 3.43 H new ATOM 0 HG2 PRO A 57 13.333 9.083 1.031 1.00 2.93 H new ATOM 0 HG3 PRO A 57 12.943 8.994 2.737 1.00 2.93 H new ATOM 0 HD2 PRO A 57 11.785 7.359 0.862 1.00 2.55 H new ATOM 0 HD3 PRO A 57 10.987 7.792 2.360 1.00 2.55 H new TER 913 PRO A 57