USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 483 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 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 57:sc= -3.05! USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -3.6 K(o=-3.6,f=-2.2) USER MOD Single : A 31 ASN : amide:sc= -1.52! C(o=-1.5!,f=-1.1!) USER MOD Single : A 33 SER OG : rot 140:sc= 0.988 USER MOD Single : A 35 LYS NZ :NH3+ 166:sc= -0.0401 (180deg=-0.246) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl -134:sc= -1.55 (180deg=-2.88!) USER MOD Single : A 48 HIS : no HD1:sc= -2.12! K(o=-2.1!,f=-0.14) USER MOD Single : A 57 ASN : amide:sc=-0.00527 X(o=-0.0053,f=-0.14) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -1.77! K(o=-1.8!,f=-0.5) USER MOD Single : A 68 SER OG : rot 88:sc= 1.3 USER MOD Single : A 70 THR OG1 : rot 160:sc= 1.45 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 MET CE :methyl 156:sc= 0 (180deg=-0.462) USER MOD ----------------------------------------------------------------- ATOM 22 N TYR A 12 -10.987 1.837 1.393 1.00 0.44 N ATOM 23 CA TYR A 12 -11.324 1.672 2.795 1.00 0.37 C ATOM 24 C TYR A 12 -10.239 0.906 3.522 1.00 0.37 C ATOM 25 O TYR A 12 -9.138 0.711 3.003 1.00 0.41 O ATOM 26 CB TYR A 12 -12.609 0.882 2.944 1.00 0.41 C ATOM 27 CG TYR A 12 -13.642 1.173 1.897 1.00 0.47 C ATOM 28 CD1 TYR A 12 -14.559 2.189 2.066 1.00 0.56 C ATOM 29 CD2 TYR A 12 -13.689 0.424 0.736 1.00 0.57 C ATOM 30 CE1 TYR A 12 -15.508 2.454 1.102 1.00 0.64 C ATOM 31 CE2 TYR A 12 -14.624 0.675 -0.232 1.00 0.67 C ATOM 32 CZ TYR A 12 -15.538 1.692 -0.051 1.00 0.66 C ATOM 33 OH TYR A 12 -16.485 1.944 -1.016 1.00 0.79 O ATOM 0 HA TYR A 12 -11.434 2.670 3.219 1.00 0.37 H new ATOM 0 HB2 TYR A 12 -12.372 -0.182 2.917 1.00 0.41 H new ATOM 0 HB3 TYR A 12 -13.036 1.089 3.925 1.00 0.41 H new ATOM 0 HD1 TYR A 12 -14.533 2.785 2.966 1.00 0.56 H new ATOM 0 HD2 TYR A 12 -12.975 -0.373 0.590 1.00 0.57 H new ATOM 0 HE1 TYR A 12 -16.223 3.251 1.246 1.00 0.64 H new ATOM 0 HE2 TYR A 12 -14.646 0.080 -1.133 1.00 0.67 H new ATOM 0 HH TYR A 12 -16.366 1.319 -1.762 1.00 0.79 H new ATOM 43 N ARG A 13 -10.587 0.445 4.712 1.00 0.38 N ATOM 44 CA ARG A 13 -9.760 -0.463 5.478 1.00 0.40 C ATOM 45 C ARG A 13 -10.578 -1.013 6.636 1.00 0.54 C ATOM 46 O ARG A 13 -11.582 -0.413 7.023 1.00 0.76 O ATOM 47 CB ARG A 13 -8.525 0.250 6.000 1.00 0.49 C ATOM 48 CG ARG A 13 -7.569 -0.665 6.739 1.00 0.61 C ATOM 49 CD ARG A 13 -6.498 0.126 7.447 1.00 0.36 C ATOM 50 NE ARG A 13 -6.922 0.546 8.783 1.00 0.97 N ATOM 51 CZ ARG A 13 -6.640 1.730 9.333 1.00 0.99 C ATOM 52 NH1 ARG A 13 -6.055 2.685 8.618 1.00 1.29 N ATOM 53 NH2 ARG A 13 -6.981 1.970 10.592 1.00 1.67 N ATOM 0 H ARG A 13 -11.461 0.695 5.175 1.00 0.38 H new ATOM 0 HA ARG A 13 -9.431 -1.281 4.837 1.00 0.40 H new ATOM 0 HB2 ARG A 13 -8.001 0.712 5.164 1.00 0.49 H new ATOM 0 HB3 ARG A 13 -8.834 1.055 6.667 1.00 0.49 H new ATOM 0 HG2 ARG A 13 -8.121 -1.265 7.463 1.00 0.61 H new ATOM 0 HG3 ARG A 13 -7.108 -1.359 6.036 1.00 0.61 H new ATOM 0 HD2 ARG A 13 -5.594 -0.477 7.526 1.00 0.36 H new ATOM 0 HD3 ARG A 13 -6.244 1.005 6.854 1.00 0.36 H new ATOM 0 HE ARG A 13 -7.472 -0.113 9.334 1.00 0.97 H new ATOM 0 HH11 ARG A 13 -5.817 2.517 7.640 1.00 1.29 H new ATOM 0 HH12 ARG A 13 -5.844 3.586 9.047 1.00 1.29 H new ATOM 0 HH21 ARG A 13 -7.457 1.251 11.137 1.00 1.67 H new ATOM 0 HH22 ARG A 13 -6.767 2.873 11.015 1.00 1.67 H new ATOM 67 N GLY A 14 -10.167 -2.153 7.175 1.00 0.54 N ATOM 68 CA GLY A 14 -10.902 -2.757 8.275 1.00 0.68 C ATOM 69 C GLY A 14 -12.265 -3.258 7.844 1.00 0.77 C ATOM 70 O GLY A 14 -13.166 -3.429 8.665 1.00 1.39 O ATOM 0 H GLY A 14 -9.341 -2.671 6.874 1.00 0.54 H new ATOM 0 HA2 GLY A 14 -10.324 -3.586 8.684 1.00 0.68 H new ATOM 0 HA3 GLY A 14 -11.021 -2.026 9.075 1.00 0.68 H new ATOM 74 N ARG A 15 -12.408 -3.479 6.549 1.00 0.70 N ATOM 75 CA ARG A 15 -13.643 -3.982 5.970 1.00 0.80 C ATOM 76 C ARG A 15 -13.305 -4.990 4.892 1.00 0.91 C ATOM 77 O ARG A 15 -12.162 -5.446 4.819 1.00 1.43 O ATOM 78 CB ARG A 15 -14.498 -2.827 5.411 1.00 0.84 C ATOM 79 CG ARG A 15 -13.746 -1.876 4.495 1.00 0.83 C ATOM 80 CD ARG A 15 -14.162 -2.024 3.035 1.00 0.65 C ATOM 81 NE ARG A 15 -15.595 -1.801 2.842 1.00 0.82 N ATOM 82 CZ ARG A 15 -16.282 -2.215 1.775 1.00 1.18 C ATOM 83 NH1 ARG A 15 -15.694 -2.950 0.838 1.00 1.85 N ATOM 84 NH2 ARG A 15 -17.567 -1.908 1.653 1.00 1.29 N ATOM 0 H ARG A 15 -11.668 -3.314 5.866 1.00 0.70 H new ATOM 0 HA ARG A 15 -14.235 -4.472 6.743 1.00 0.80 H new ATOM 0 HB2 ARG A 15 -15.342 -3.247 4.864 1.00 0.84 H new ATOM 0 HB3 ARG A 15 -14.910 -2.259 6.245 1.00 0.84 H new ATOM 0 HG2 ARG A 15 -13.922 -0.850 4.818 1.00 0.83 H new ATOM 0 HG3 ARG A 15 -12.675 -2.059 4.585 1.00 0.83 H new ATOM 0 HD2 ARG A 15 -13.601 -1.316 2.426 1.00 0.65 H new ATOM 0 HD3 ARG A 15 -13.901 -3.023 2.684 1.00 0.65 H new ATOM 0 HE ARG A 15 -16.102 -1.297 3.570 1.00 0.82 H new ATOM 0 HH11 ARG A 15 -14.710 -3.202 0.931 1.00 1.85 H new ATOM 0 HH12 ARG A 15 -16.226 -3.262 0.026 1.00 1.85 H new ATOM 0 HH21 ARG A 15 -18.030 -1.356 2.375 1.00 1.29 H new ATOM 0 HH22 ARG A 15 -18.092 -2.224 0.838 1.00 1.29 H new ATOM 98 N GLY A 16 -14.279 -5.350 4.073 1.00 0.78 N ATOM 99 CA GLY A 16 -14.007 -6.219 2.945 1.00 0.88 C ATOM 100 C GLY A 16 -13.243 -5.487 1.863 1.00 0.76 C ATOM 101 O GLY A 16 -13.704 -5.374 0.729 1.00 1.05 O ATOM 0 H GLY A 16 -15.252 -5.058 4.167 1.00 0.78 H new ATOM 0 HA2 GLY A 16 -13.433 -7.083 3.278 1.00 0.88 H new ATOM 0 HA3 GLY A 16 -14.945 -6.597 2.539 1.00 0.88 H new ATOM 105 N VAL A 17 -12.088 -4.950 2.231 1.00 0.43 N ATOM 106 CA VAL A 17 -11.273 -4.194 1.296 1.00 0.29 C ATOM 107 C VAL A 17 -10.610 -5.067 0.266 1.00 0.25 C ATOM 108 O VAL A 17 -9.908 -6.027 0.575 1.00 0.33 O ATOM 109 CB VAL A 17 -10.211 -3.307 1.973 1.00 0.23 C ATOM 110 CG1 VAL A 17 -10.824 -1.975 2.288 1.00 0.27 C ATOM 111 CG2 VAL A 17 -9.641 -3.968 3.221 1.00 0.26 C ATOM 0 H VAL A 17 -11.696 -5.025 3.170 1.00 0.43 H new ATOM 0 HA VAL A 17 -11.985 -3.537 0.797 1.00 0.29 H new ATOM 0 HB VAL A 17 -9.373 -3.166 1.290 1.00 0.23 H new ATOM 0 HG11 VAL A 17 -10.082 -1.337 2.768 1.00 0.27 H new ATOM 0 HG12 VAL A 17 -11.165 -1.504 1.366 1.00 0.27 H new ATOM 0 HG13 VAL A 17 -11.671 -2.114 2.959 1.00 0.27 H new ATOM 0 HG21 VAL A 17 -8.895 -3.313 3.671 1.00 0.26 H new ATOM 0 HG22 VAL A 17 -10.444 -4.149 3.936 1.00 0.26 H new ATOM 0 HG23 VAL A 17 -9.175 -4.916 2.950 1.00 0.26 H new ATOM 121 N ALA A 18 -10.863 -4.699 -0.963 1.00 0.25 N ATOM 122 CA ALA A 18 -10.215 -5.300 -2.108 1.00 0.27 C ATOM 123 C ALA A 18 -9.222 -4.307 -2.661 1.00 0.23 C ATOM 124 O ALA A 18 -8.485 -4.591 -3.599 1.00 0.25 O ATOM 125 CB ALA A 18 -11.239 -5.681 -3.162 1.00 0.35 C ATOM 0 H ALA A 18 -11.531 -3.967 -1.203 1.00 0.25 H new ATOM 0 HA ALA A 18 -9.699 -6.213 -1.809 1.00 0.27 H new ATOM 0 HB1 ALA A 18 -10.732 -6.131 -4.015 1.00 0.35 H new ATOM 0 HB2 ALA A 18 -11.946 -6.396 -2.741 1.00 0.35 H new ATOM 0 HB3 ALA A 18 -11.775 -4.790 -3.487 1.00 0.35 H new ATOM 131 N LEU A 19 -9.229 -3.132 -2.036 1.00 0.21 N ATOM 132 CA LEU A 19 -8.345 -2.037 -2.383 1.00 0.20 C ATOM 133 C LEU A 19 -8.474 -1.678 -3.858 1.00 0.25 C ATOM 134 O LEU A 19 -9.401 -0.981 -4.270 1.00 0.49 O ATOM 135 CB LEU A 19 -6.896 -2.388 -2.019 1.00 0.20 C ATOM 136 CG LEU A 19 -5.825 -1.420 -2.503 1.00 0.28 C ATOM 137 CD1 LEU A 19 -6.031 -0.065 -1.872 1.00 0.99 C ATOM 138 CD2 LEU A 19 -4.444 -1.965 -2.210 1.00 1.14 C ATOM 0 H LEU A 19 -9.860 -2.917 -1.264 1.00 0.21 H new ATOM 0 HA LEU A 19 -8.638 -1.159 -1.807 1.00 0.20 H new ATOM 0 HB2 LEU A 19 -6.824 -2.463 -0.934 1.00 0.20 H new ATOM 0 HB3 LEU A 19 -6.672 -3.376 -2.422 1.00 0.20 H new ATOM 0 HG LEU A 19 -5.909 -1.306 -3.584 1.00 0.28 H new ATOM 0 HD11 LEU A 19 -5.261 0.621 -2.224 1.00 0.99 H new ATOM 0 HD12 LEU A 19 -7.013 0.319 -2.148 1.00 0.99 H new ATOM 0 HD13 LEU A 19 -5.969 -0.155 -0.788 1.00 0.99 H new ATOM 0 HD21 LEU A 19 -3.692 -1.259 -2.563 1.00 1.14 H new ATOM 0 HD22 LEU A 19 -4.330 -2.109 -1.136 1.00 1.14 H new ATOM 0 HD23 LEU A 19 -4.314 -2.919 -2.720 1.00 1.14 H new ATOM 150 N THR A 20 -7.544 -2.160 -4.636 1.00 0.37 N ATOM 151 CA THR A 20 -7.524 -1.901 -6.043 1.00 0.37 C ATOM 152 C THR A 20 -7.400 -3.209 -6.797 1.00 0.35 C ATOM 153 O THR A 20 -7.393 -4.278 -6.188 1.00 0.44 O ATOM 154 CB THR A 20 -6.345 -0.999 -6.406 1.00 0.48 C ATOM 155 OG1 THR A 20 -5.148 -1.584 -5.916 1.00 0.88 O ATOM 156 CG2 THR A 20 -6.497 0.381 -5.804 1.00 0.45 C ATOM 0 H THR A 20 -6.777 -2.746 -4.307 1.00 0.37 H new ATOM 0 HA THR A 20 -8.452 -1.399 -6.317 1.00 0.37 H new ATOM 0 HB THR A 20 -6.313 -0.899 -7.491 1.00 0.48 H new ATOM 0 HG1 THR A 20 -5.051 -2.487 -6.284 1.00 0.88 H new ATOM 0 HG21 THR A 20 -5.641 0.996 -6.082 1.00 0.45 H new ATOM 0 HG22 THR A 20 -7.412 0.842 -6.177 1.00 0.45 H new ATOM 0 HG23 THR A 20 -6.548 0.301 -4.718 1.00 0.45 H new ATOM 164 N ASP A 21 -7.287 -3.141 -8.103 1.00 0.35 N ATOM 165 CA ASP A 21 -6.919 -4.323 -8.853 1.00 0.37 C ATOM 166 C ASP A 21 -5.416 -4.529 -8.755 1.00 0.32 C ATOM 167 O ASP A 21 -4.939 -5.651 -8.595 1.00 0.37 O ATOM 168 CB ASP A 21 -7.337 -4.219 -10.320 1.00 0.44 C ATOM 169 CG ASP A 21 -6.990 -5.476 -11.096 1.00 1.28 C ATOM 170 OD1 ASP A 21 -7.758 -6.459 -11.017 1.00 1.65 O ATOM 171 OD2 ASP A 21 -5.940 -5.497 -11.770 1.00 2.15 O ATOM 0 H ASP A 21 -7.440 -2.300 -8.660 1.00 0.35 H new ATOM 0 HA ASP A 21 -7.444 -5.176 -8.424 1.00 0.37 H new ATOM 0 HB2 ASP A 21 -8.410 -4.040 -10.380 1.00 0.44 H new ATOM 0 HB3 ASP A 21 -6.844 -3.361 -10.778 1.00 0.44 H new ATOM 176 N ASP A 22 -4.682 -3.426 -8.808 1.00 0.29 N ATOM 177 CA ASP A 22 -3.229 -3.471 -8.909 1.00 0.28 C ATOM 178 C ASP A 22 -2.554 -3.561 -7.545 1.00 0.22 C ATOM 179 O ASP A 22 -1.893 -4.549 -7.239 1.00 0.22 O ATOM 180 CB ASP A 22 -2.732 -2.239 -9.663 1.00 0.38 C ATOM 181 CG ASP A 22 -1.266 -2.326 -10.025 1.00 1.06 C ATOM 182 OD1 ASP A 22 -0.930 -3.054 -10.985 1.00 1.01 O ATOM 183 OD2 ASP A 22 -0.449 -1.646 -9.380 1.00 2.05 O ATOM 0 H ASP A 22 -5.071 -2.484 -8.783 1.00 0.29 H new ATOM 0 HA ASP A 22 -2.963 -4.376 -9.456 1.00 0.28 H new ATOM 0 HB2 ASP A 22 -3.319 -2.114 -10.573 1.00 0.38 H new ATOM 0 HB3 ASP A 22 -2.899 -1.352 -9.051 1.00 0.38 H new ATOM 188 N GLU A 23 -2.743 -2.533 -6.729 1.00 0.23 N ATOM 189 CA GLU A 23 -2.056 -2.408 -5.445 1.00 0.24 C ATOM 190 C GLU A 23 -2.332 -3.571 -4.513 1.00 0.17 C ATOM 191 O GLU A 23 -1.459 -3.969 -3.762 1.00 0.17 O ATOM 192 CB GLU A 23 -2.432 -1.113 -4.722 1.00 0.34 C ATOM 193 CG GLU A 23 -1.899 0.149 -5.390 1.00 0.60 C ATOM 194 CD GLU A 23 -2.735 0.665 -6.549 1.00 1.17 C ATOM 195 OE1 GLU A 23 -3.464 -0.149 -7.150 1.00 2.01 O ATOM 196 OE2 GLU A 23 -2.658 1.859 -6.880 1.00 1.66 O ATOM 0 H GLU A 23 -3.376 -1.761 -6.936 1.00 0.23 H new ATOM 0 HA GLU A 23 -0.994 -2.400 -5.692 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -3.518 -1.047 -4.659 1.00 0.34 H new ATOM 0 HB3 GLU A 23 -2.055 -1.157 -3.700 1.00 0.34 H new ATOM 0 HG2 GLU A 23 -1.823 0.935 -4.639 1.00 0.60 H new ATOM 0 HG3 GLU A 23 -0.889 -0.047 -5.750 1.00 0.60 H new ATOM 203 N TYR A 24 -3.552 -4.080 -4.516 1.00 0.13 N ATOM 204 CA TYR A 24 -3.891 -5.216 -3.669 1.00 0.12 C ATOM 205 C TYR A 24 -3.005 -6.419 -4.040 1.00 0.12 C ATOM 206 O TYR A 24 -2.308 -6.976 -3.192 1.00 0.14 O ATOM 207 CB TYR A 24 -5.389 -5.510 -3.815 1.00 0.12 C ATOM 208 CG TYR A 24 -5.945 -6.544 -2.843 1.00 0.11 C ATOM 209 CD1 TYR A 24 -5.829 -7.902 -3.122 1.00 0.15 C ATOM 210 CD2 TYR A 24 -6.612 -6.172 -1.665 1.00 0.11 C ATOM 211 CE1 TYR A 24 -6.344 -8.858 -2.267 1.00 0.17 C ATOM 212 CE2 TYR A 24 -7.131 -7.131 -0.813 1.00 0.14 C ATOM 213 CZ TYR A 24 -6.994 -8.467 -1.117 1.00 0.15 C ATOM 214 OH TYR A 24 -7.516 -9.417 -0.267 1.00 0.22 O ATOM 0 H TYR A 24 -4.320 -3.730 -5.089 1.00 0.13 H new ATOM 0 HA TYR A 24 -3.698 -4.995 -2.619 1.00 0.12 H new ATOM 0 HB2 TYR A 24 -5.940 -4.579 -3.684 1.00 0.12 H new ATOM 0 HB3 TYR A 24 -5.578 -5.852 -4.832 1.00 0.12 H new ATOM 0 HD1 TYR A 24 -5.326 -8.216 -4.025 1.00 0.15 H new ATOM 0 HD2 TYR A 24 -6.721 -5.126 -1.421 1.00 0.11 H new ATOM 0 HE1 TYR A 24 -6.237 -9.907 -2.499 1.00 0.17 H new ATOM 0 HE2 TYR A 24 -7.643 -6.832 0.090 1.00 0.14 H new ATOM 0 HH TYR A 24 -7.941 -8.974 0.497 1.00 0.22 H new ATOM 224 N ASP A 25 -3.062 -6.820 -5.306 1.00 0.14 N ATOM 225 CA ASP A 25 -2.083 -7.767 -5.872 1.00 0.18 C ATOM 226 C ASP A 25 -0.648 -7.400 -5.480 1.00 0.16 C ATOM 227 O ASP A 25 0.144 -8.255 -5.070 1.00 0.17 O ATOM 228 CB ASP A 25 -2.174 -7.805 -7.403 1.00 0.25 C ATOM 229 CG ASP A 25 -3.481 -8.368 -7.917 1.00 1.04 C ATOM 230 OD1 ASP A 25 -4.221 -8.985 -7.120 1.00 1.58 O ATOM 231 OD2 ASP A 25 -3.778 -8.205 -9.117 1.00 1.80 O ATOM 0 H ASP A 25 -3.773 -6.509 -5.967 1.00 0.14 H new ATOM 0 HA ASP A 25 -2.327 -8.747 -5.462 1.00 0.18 H new ATOM 0 HB2 ASP A 25 -2.045 -6.795 -7.792 1.00 0.25 H new ATOM 0 HB3 ASP A 25 -1.351 -8.404 -7.793 1.00 0.25 H new ATOM 236 N GLU A 26 -0.315 -6.129 -5.609 1.00 0.15 N ATOM 237 CA GLU A 26 1.036 -5.661 -5.338 1.00 0.15 C ATOM 238 C GLU A 26 1.353 -5.637 -3.840 1.00 0.12 C ATOM 239 O GLU A 26 2.517 -5.600 -3.449 1.00 0.12 O ATOM 240 CB GLU A 26 1.245 -4.290 -5.968 1.00 0.22 C ATOM 241 CG GLU A 26 1.275 -4.333 -7.486 1.00 0.50 C ATOM 242 CD GLU A 26 2.315 -5.298 -8.020 1.00 0.65 C ATOM 243 OE1 GLU A 26 2.050 -6.518 -8.036 1.00 1.27 O ATOM 244 OE2 GLU A 26 3.407 -4.843 -8.419 1.00 0.59 O ATOM 0 H GLU A 26 -0.963 -5.398 -5.901 1.00 0.15 H new ATOM 0 HA GLU A 26 1.732 -6.369 -5.789 1.00 0.15 H new ATOM 0 HB2 GLU A 26 0.447 -3.622 -5.645 1.00 0.22 H new ATOM 0 HB3 GLU A 26 2.181 -3.868 -5.603 1.00 0.22 H new ATOM 0 HG2 GLU A 26 0.292 -4.622 -7.857 1.00 0.50 H new ATOM 0 HG3 GLU A 26 1.480 -3.334 -7.870 1.00 0.50 H new ATOM 251 N TRP A 27 0.319 -5.653 -3.009 1.00 0.11 N ATOM 252 CA TRP A 27 0.492 -5.814 -1.571 1.00 0.10 C ATOM 253 C TRP A 27 1.122 -7.159 -1.293 1.00 0.10 C ATOM 254 O TRP A 27 1.995 -7.289 -0.439 1.00 0.11 O ATOM 255 CB TRP A 27 -0.857 -5.691 -0.844 1.00 0.10 C ATOM 256 CG TRP A 27 -0.970 -6.519 0.406 1.00 0.10 C ATOM 257 CD1 TRP A 27 -0.343 -6.318 1.609 1.00 0.10 C ATOM 258 CD2 TRP A 27 -1.775 -7.690 0.568 1.00 0.12 C ATOM 259 NE1 TRP A 27 -0.720 -7.291 2.499 1.00 0.11 N ATOM 260 CE2 TRP A 27 -1.598 -8.140 1.885 1.00 0.12 C ATOM 261 CE3 TRP A 27 -2.635 -8.400 -0.274 1.00 0.13 C ATOM 262 CZ2 TRP A 27 -2.246 -9.261 2.381 1.00 0.15 C ATOM 263 CZ3 TRP A 27 -3.277 -9.518 0.218 1.00 0.16 C ATOM 264 CH2 TRP A 27 -3.083 -9.938 1.538 1.00 0.16 C ATOM 0 H TRP A 27 -0.652 -5.556 -3.307 1.00 0.11 H new ATOM 0 HA TRP A 27 1.145 -5.025 -1.199 1.00 0.10 H new ATOM 0 HB2 TRP A 27 -1.023 -4.645 -0.588 1.00 0.10 H new ATOM 0 HB3 TRP A 27 -1.653 -5.981 -1.530 1.00 0.10 H new ATOM 0 HD1 TRP A 27 0.345 -5.514 1.824 1.00 0.10 H new ATOM 0 HE1 TRP A 27 -0.397 -7.369 3.463 1.00 0.11 H new ATOM 0 HE3 TRP A 27 -2.795 -8.079 -1.293 1.00 0.13 H new ATOM 0 HZ2 TRP A 27 -2.095 -9.588 3.399 1.00 0.15 H new ATOM 0 HZ3 TRP A 27 -3.939 -10.077 -0.426 1.00 0.16 H new ATOM 0 HH2 TRP A 27 -3.604 -10.813 1.898 1.00 0.16 H new ATOM 275 N ARG A 28 0.686 -8.147 -2.052 1.00 0.12 N ATOM 276 CA ARG A 28 1.211 -9.490 -1.934 1.00 0.13 C ATOM 277 C ARG A 28 2.708 -9.492 -2.251 1.00 0.13 C ATOM 278 O ARG A 28 3.492 -10.201 -1.612 1.00 0.15 O ATOM 279 CB ARG A 28 0.445 -10.424 -2.872 1.00 0.16 C ATOM 280 CG ARG A 28 -1.065 -10.279 -2.750 1.00 0.19 C ATOM 281 CD ARG A 28 -1.795 -11.276 -3.631 1.00 0.53 C ATOM 282 NE ARG A 28 -1.407 -11.155 -5.035 1.00 1.32 N ATOM 283 CZ ARG A 28 -2.122 -11.635 -6.052 1.00 1.90 C ATOM 284 NH1 ARG A 28 -3.276 -12.253 -5.829 1.00 1.88 N ATOM 285 NH2 ARG A 28 -1.677 -11.494 -7.295 1.00 2.63 N ATOM 0 H ARG A 28 -0.038 -8.040 -2.763 1.00 0.12 H new ATOM 0 HA ARG A 28 1.081 -9.848 -0.913 1.00 0.13 H new ATOM 0 HB2 ARG A 28 0.742 -10.221 -3.901 1.00 0.16 H new ATOM 0 HB3 ARG A 28 0.724 -11.455 -2.657 1.00 0.16 H new ATOM 0 HG2 ARG A 28 -1.362 -10.424 -1.711 1.00 0.19 H new ATOM 0 HG3 ARG A 28 -1.357 -9.266 -3.026 1.00 0.19 H new ATOM 0 HD2 ARG A 28 -1.586 -12.288 -3.283 1.00 0.53 H new ATOM 0 HD3 ARG A 28 -2.870 -11.123 -3.538 1.00 0.53 H new ATOM 0 HE ARG A 28 -0.534 -10.673 -5.250 1.00 1.32 H new ATOM 0 HH11 ARG A 28 -3.620 -12.363 -4.875 1.00 1.88 H new ATOM 0 HH12 ARG A 28 -3.819 -12.618 -6.612 1.00 1.88 H new ATOM 0 HH21 ARG A 28 -0.791 -11.020 -7.469 1.00 2.63 H new ATOM 0 HH22 ARG A 28 -2.221 -11.860 -8.076 1.00 2.63 H new ATOM 299 N GLU A 29 3.107 -8.673 -3.223 1.00 0.13 N ATOM 300 CA GLU A 29 4.528 -8.497 -3.522 1.00 0.14 C ATOM 301 C GLU A 29 5.197 -7.646 -2.442 1.00 0.12 C ATOM 302 O GLU A 29 6.371 -7.837 -2.126 1.00 0.13 O ATOM 303 CB GLU A 29 4.744 -7.863 -4.897 1.00 0.17 C ATOM 304 CG GLU A 29 6.213 -7.777 -5.288 1.00 0.22 C ATOM 305 CD GLU A 29 6.422 -7.363 -6.729 1.00 0.62 C ATOM 306 OE1 GLU A 29 5.949 -8.083 -7.633 1.00 0.84 O ATOM 307 OE2 GLU A 29 7.041 -6.304 -6.966 1.00 0.97 O ATOM 0 H GLU A 29 2.476 -8.127 -3.810 1.00 0.13 H new ATOM 0 HA GLU A 29 4.985 -9.487 -3.536 1.00 0.14 H new ATOM 0 HB2 GLU A 29 4.207 -8.444 -5.647 1.00 0.17 H new ATOM 0 HB3 GLU A 29 4.313 -6.862 -4.901 1.00 0.17 H new ATOM 0 HG2 GLU A 29 6.715 -7.063 -4.635 1.00 0.22 H new ATOM 0 HG3 GLU A 29 6.684 -8.746 -5.123 1.00 0.22 H new ATOM 314 N HIS A 30 4.446 -6.699 -1.884 1.00 0.12 N ATOM 315 CA HIS A 30 4.923 -5.906 -0.751 1.00 0.11 C ATOM 316 C HIS A 30 5.317 -6.829 0.395 1.00 0.12 C ATOM 317 O HIS A 30 6.288 -6.558 1.103 1.00 0.13 O ATOM 318 CB HIS A 30 3.845 -4.897 -0.305 1.00 0.11 C ATOM 319 CG HIS A 30 4.192 -4.082 0.918 1.00 0.11 C ATOM 320 ND1 HIS A 30 3.250 -3.654 1.832 1.00 0.11 N ATOM 321 CD2 HIS A 30 5.376 -3.593 1.357 1.00 0.14 C ATOM 322 CE1 HIS A 30 3.845 -2.937 2.776 1.00 0.11 C ATOM 323 NE2 HIS A 30 5.130 -2.888 2.508 1.00 0.13 N ATOM 0 H HIS A 30 3.505 -6.461 -2.197 1.00 0.12 H new ATOM 0 HA HIS A 30 5.802 -5.339 -1.057 1.00 0.11 H new ATOM 0 HB2 HIS A 30 3.645 -4.215 -1.131 1.00 0.11 H new ATOM 0 HB3 HIS A 30 2.921 -5.440 -0.109 1.00 0.11 H new ATOM 0 HD2 HIS A 30 6.338 -3.732 0.887 1.00 0.14 H new ATOM 0 HE1 HIS A 30 3.357 -2.473 3.620 1.00 0.11 H new ATOM 0 HE2 HIS A 30 5.833 -2.403 3.066 1.00 0.13 H new ATOM 332 N ASN A 31 4.566 -7.919 0.558 1.00 0.14 N ATOM 333 CA ASN A 31 4.891 -8.944 1.547 1.00 0.17 C ATOM 334 C ASN A 31 6.293 -9.478 1.302 1.00 0.16 C ATOM 335 O ASN A 31 7.123 -9.533 2.212 1.00 0.18 O ATOM 336 CB ASN A 31 3.889 -10.105 1.500 1.00 0.23 C ATOM 337 CG ASN A 31 2.551 -9.762 2.122 1.00 0.88 C ATOM 338 OD1 ASN A 31 1.642 -9.288 1.449 1.00 1.78 O ATOM 339 ND2 ASN A 31 2.416 -10.016 3.414 1.00 1.54 N ATOM 0 H ASN A 31 3.725 -8.114 0.015 1.00 0.14 H new ATOM 0 HA ASN A 31 4.838 -8.483 2.533 1.00 0.17 H new ATOM 0 HB2 ASN A 31 3.735 -10.402 0.463 1.00 0.23 H new ATOM 0 HB3 ASN A 31 4.314 -10.965 2.018 1.00 0.23 H new ATOM 0 HD21 ASN A 31 1.532 -9.817 3.883 1.00 1.54 H new ATOM 0 HD22 ASN A 31 3.195 -10.411 3.940 1.00 1.54 H new ATOM 346 N ALA A 32 6.543 -9.856 0.059 1.00 0.17 N ATOM 347 CA ALA A 32 7.835 -10.385 -0.349 1.00 0.18 C ATOM 348 C ALA A 32 8.947 -9.344 -0.236 1.00 0.16 C ATOM 349 O ALA A 32 9.899 -9.519 0.523 1.00 0.19 O ATOM 350 CB ALA A 32 7.753 -10.889 -1.775 1.00 0.19 C ATOM 0 H ALA A 32 5.858 -9.805 -0.695 1.00 0.17 H new ATOM 0 HA ALA A 32 8.082 -11.204 0.326 1.00 0.18 H new ATOM 0 HB1 ALA A 32 8.723 -11.285 -2.077 1.00 0.19 H new ATOM 0 HB2 ALA A 32 7.003 -11.678 -1.840 1.00 0.19 H new ATOM 0 HB3 ALA A 32 7.474 -10.068 -2.436 1.00 0.19 H new ATOM 356 N SER A 33 8.799 -8.250 -0.973 1.00 0.13 N ATOM 357 CA SER A 33 9.874 -7.281 -1.144 1.00 0.14 C ATOM 358 C SER A 33 10.288 -6.628 0.176 1.00 0.18 C ATOM 359 O SER A 33 11.478 -6.468 0.445 1.00 0.27 O ATOM 360 CB SER A 33 9.462 -6.210 -2.158 1.00 0.13 C ATOM 361 OG SER A 33 10.534 -5.325 -2.433 1.00 0.17 O ATOM 0 H SER A 33 7.938 -8.011 -1.465 1.00 0.13 H new ATOM 0 HA SER A 33 10.741 -7.825 -1.519 1.00 0.14 H new ATOM 0 HB2 SER A 33 9.135 -6.687 -3.082 1.00 0.13 H new ATOM 0 HB3 SER A 33 8.612 -5.647 -1.771 1.00 0.13 H new ATOM 0 HG SER A 33 10.547 -5.114 -3.390 1.00 0.17 H new ATOM 367 N ARG A 34 9.320 -6.265 1.012 1.00 0.19 N ATOM 368 CA ARG A 34 9.636 -5.577 2.260 1.00 0.23 C ATOM 369 C ARG A 34 9.931 -6.550 3.391 1.00 0.26 C ATOM 370 O ARG A 34 10.160 -6.146 4.533 1.00 0.31 O ATOM 371 CB ARG A 34 8.531 -4.601 2.651 1.00 0.22 C ATOM 372 CG ARG A 34 8.595 -3.289 1.882 1.00 0.23 C ATOM 373 CD ARG A 34 9.946 -2.611 2.039 1.00 0.27 C ATOM 374 NE ARG A 34 10.352 -2.522 3.444 1.00 0.34 N ATOM 375 CZ ARG A 34 11.602 -2.301 3.851 1.00 0.71 C ATOM 376 NH1 ARG A 34 12.581 -2.168 2.967 1.00 1.04 N ATOM 377 NH2 ARG A 34 11.871 -2.223 5.149 1.00 0.86 N ATOM 0 H ARG A 34 8.326 -6.432 0.853 1.00 0.19 H new ATOM 0 HA ARG A 34 10.546 -5.003 2.083 1.00 0.23 H new ATOM 0 HB2 ARG A 34 7.562 -5.070 2.478 1.00 0.22 H new ATOM 0 HB3 ARG A 34 8.599 -4.393 3.719 1.00 0.22 H new ATOM 0 HG2 ARG A 34 8.402 -3.477 0.826 1.00 0.23 H new ATOM 0 HG3 ARG A 34 7.809 -2.621 2.236 1.00 0.23 H new ATOM 0 HD2 ARG A 34 10.698 -3.166 1.478 1.00 0.27 H new ATOM 0 HD3 ARG A 34 9.902 -1.610 1.610 1.00 0.27 H new ATOM 0 HE ARG A 34 9.632 -2.637 4.157 1.00 0.34 H new ATOM 0 HH11 ARG A 34 12.380 -2.235 1.969 1.00 1.04 H new ATOM 0 HH12 ARG A 34 13.535 -1.999 3.285 1.00 1.04 H new ATOM 0 HH21 ARG A 34 11.122 -2.332 5.833 1.00 0.86 H new ATOM 0 HH22 ARG A 34 12.827 -2.054 5.462 1.00 0.86 H new ATOM 391 N LYS A 35 9.938 -7.835 3.040 1.00 0.26 N ATOM 392 CA LYS A 35 10.275 -8.911 3.964 1.00 0.30 C ATOM 393 C LYS A 35 9.422 -8.857 5.221 1.00 0.34 C ATOM 394 O LYS A 35 9.935 -8.829 6.341 1.00 0.58 O ATOM 395 CB LYS A 35 11.756 -8.868 4.311 1.00 0.33 C ATOM 396 CG LYS A 35 12.644 -9.075 3.103 1.00 0.54 C ATOM 397 CD LYS A 35 12.499 -10.474 2.523 1.00 1.10 C ATOM 398 CE LYS A 35 13.402 -10.672 1.315 1.00 0.95 C ATOM 399 NZ LYS A 35 14.839 -10.522 1.664 1.00 1.27 N ATOM 0 H LYS A 35 9.708 -8.158 2.100 1.00 0.26 H new ATOM 0 HA LYS A 35 10.062 -9.857 3.467 1.00 0.30 H new ATOM 0 HB2 LYS A 35 11.990 -7.907 4.769 1.00 0.33 H new ATOM 0 HB3 LYS A 35 11.974 -9.636 5.053 1.00 0.33 H new ATOM 0 HG2 LYS A 35 12.395 -8.338 2.339 1.00 0.54 H new ATOM 0 HG3 LYS A 35 13.683 -8.905 3.383 1.00 0.54 H new ATOM 0 HD2 LYS A 35 12.743 -11.213 3.286 1.00 1.10 H new ATOM 0 HD3 LYS A 35 11.462 -10.644 2.235 1.00 1.10 H new ATOM 0 HE2 LYS A 35 13.233 -11.663 0.894 1.00 0.95 H new ATOM 0 HE3 LYS A 35 13.139 -9.949 0.543 1.00 0.95 H new ATOM 0 HZ1 LYS A 35 15.425 -10.891 0.888 1.00 1.27 H new ATOM 0 HZ2 LYS A 35 15.057 -9.516 1.814 1.00 1.27 H new ATOM 0 HZ3 LYS A 35 15.042 -11.054 2.535 1.00 1.27 H new ATOM 413 N LEU A 36 8.118 -8.875 5.025 1.00 0.26 N ATOM 414 CA LEU A 36 7.161 -8.785 6.110 1.00 0.31 C ATOM 415 C LEU A 36 5.979 -9.678 5.789 1.00 0.34 C ATOM 416 O LEU A 36 5.951 -10.334 4.748 1.00 0.36 O ATOM 417 CB LEU A 36 6.701 -7.327 6.334 1.00 0.32 C ATOM 418 CG LEU A 36 6.687 -6.441 5.091 1.00 0.26 C ATOM 419 CD1 LEU A 36 5.752 -7.010 4.056 1.00 0.26 C ATOM 420 CD2 LEU A 36 6.276 -5.027 5.445 1.00 0.30 C ATOM 0 H LEU A 36 7.690 -8.953 4.102 1.00 0.26 H new ATOM 0 HA LEU A 36 7.634 -9.116 7.034 1.00 0.31 H new ATOM 0 HB2 LEU A 36 5.697 -7.343 6.758 1.00 0.32 H new ATOM 0 HB3 LEU A 36 7.354 -6.869 7.077 1.00 0.32 H new ATOM 0 HG LEU A 36 7.696 -6.413 4.679 1.00 0.26 H new ATOM 0 HD11 LEU A 36 5.751 -6.369 3.175 1.00 0.26 H new ATOM 0 HD12 LEU A 36 6.083 -8.010 3.777 1.00 0.26 H new ATOM 0 HD13 LEU A 36 4.744 -7.063 4.467 1.00 0.26 H new ATOM 0 HD21 LEU A 36 6.273 -4.413 4.545 1.00 0.30 H new ATOM 0 HD22 LEU A 36 5.277 -5.037 5.881 1.00 0.30 H new ATOM 0 HD23 LEU A 36 6.982 -4.612 6.165 1.00 0.30 H new ATOM 432 N ASP A 37 5.005 -9.684 6.658 1.00 0.41 N ATOM 433 CA ASP A 37 3.844 -10.545 6.507 1.00 0.47 C ATOM 434 C ASP A 37 2.617 -9.727 6.836 1.00 0.51 C ATOM 435 O ASP A 37 1.655 -10.196 7.442 1.00 1.00 O ATOM 436 CB ASP A 37 3.965 -11.768 7.423 1.00 0.54 C ATOM 437 CG ASP A 37 2.883 -12.805 7.179 1.00 0.68 C ATOM 438 OD1 ASP A 37 2.589 -13.098 6.001 1.00 0.73 O ATOM 439 OD2 ASP A 37 2.340 -13.353 8.166 1.00 0.85 O ATOM 0 H ASP A 37 4.985 -9.097 7.492 1.00 0.41 H new ATOM 0 HA ASP A 37 3.771 -10.918 5.486 1.00 0.47 H new ATOM 0 HB2 ASP A 37 4.942 -12.229 7.276 1.00 0.54 H new ATOM 0 HB3 ASP A 37 3.920 -11.442 8.462 1.00 0.54 H new ATOM 444 N LEU A 38 2.692 -8.471 6.435 1.00 0.26 N ATOM 445 CA LEU A 38 1.656 -7.503 6.709 1.00 0.26 C ATOM 446 C LEU A 38 0.353 -7.916 6.047 1.00 0.26 C ATOM 447 O LEU A 38 0.349 -8.520 4.971 1.00 0.32 O ATOM 448 CB LEU A 38 2.086 -6.127 6.201 1.00 0.32 C ATOM 449 CG LEU A 38 1.618 -5.769 4.808 1.00 0.25 C ATOM 450 CD1 LEU A 38 1.658 -4.270 4.642 1.00 0.26 C ATOM 451 CD2 LEU A 38 2.475 -6.459 3.761 1.00 0.34 C ATOM 0 H LEU A 38 3.480 -8.096 5.907 1.00 0.26 H new ATOM 0 HA LEU A 38 1.498 -7.456 7.786 1.00 0.26 H new ATOM 0 HB2 LEU A 38 1.716 -5.372 6.894 1.00 0.32 H new ATOM 0 HB3 LEU A 38 3.175 -6.075 6.224 1.00 0.32 H new ATOM 0 HG LEU A 38 0.593 -6.113 4.670 1.00 0.25 H new ATOM 0 HD11 LEU A 38 1.322 -4.006 3.639 1.00 0.26 H new ATOM 0 HD12 LEU A 38 1.003 -3.805 5.379 1.00 0.26 H new ATOM 0 HD13 LEU A 38 2.678 -3.915 4.788 1.00 0.26 H new ATOM 0 HD21 LEU A 38 2.122 -6.188 2.766 1.00 0.34 H new ATOM 0 HD22 LEU A 38 3.513 -6.145 3.876 1.00 0.34 H new ATOM 0 HD23 LEU A 38 2.406 -7.539 3.889 1.00 0.34 H new ATOM 463 N SER A 39 -0.747 -7.614 6.701 1.00 0.22 N ATOM 464 CA SER A 39 -2.049 -7.883 6.140 1.00 0.21 C ATOM 465 C SER A 39 -2.436 -6.774 5.169 1.00 0.17 C ATOM 466 O SER A 39 -1.694 -5.798 5.019 1.00 0.25 O ATOM 467 CB SER A 39 -3.077 -8.010 7.257 1.00 0.29 C ATOM 468 OG SER A 39 -2.602 -8.864 8.285 1.00 0.64 O ATOM 0 H SER A 39 -0.764 -7.181 7.624 1.00 0.22 H new ATOM 0 HA SER A 39 -2.019 -8.824 5.591 1.00 0.21 H new ATOM 0 HB2 SER A 39 -3.296 -7.025 7.669 1.00 0.29 H new ATOM 0 HB3 SER A 39 -4.011 -8.402 6.855 1.00 0.29 H new ATOM 0 HG SER A 39 -3.276 -8.930 8.993 1.00 0.64 H new ATOM 474 N VAL A 40 -3.581 -6.895 4.528 1.00 0.18 N ATOM 475 CA VAL A 40 -3.927 -5.963 3.482 1.00 0.15 C ATOM 476 C VAL A 40 -4.252 -4.603 4.059 1.00 0.15 C ATOM 477 O VAL A 40 -3.770 -3.596 3.558 1.00 0.13 O ATOM 478 CB VAL A 40 -5.083 -6.486 2.596 1.00 0.17 C ATOM 479 CG1 VAL A 40 -6.451 -5.924 2.986 1.00 0.19 C ATOM 480 CG2 VAL A 40 -4.767 -6.179 1.162 1.00 0.17 C ATOM 0 H VAL A 40 -4.276 -7.619 4.711 1.00 0.18 H new ATOM 0 HA VAL A 40 -3.054 -5.861 2.837 1.00 0.15 H new ATOM 0 HB VAL A 40 -5.158 -7.563 2.748 1.00 0.17 H new ATOM 0 HG11 VAL A 40 -7.214 -6.333 2.324 1.00 0.19 H new ATOM 0 HG12 VAL A 40 -6.678 -6.201 4.016 1.00 0.19 H new ATOM 0 HG13 VAL A 40 -6.437 -4.838 2.897 1.00 0.19 H new ATOM 0 HG21 VAL A 40 -5.574 -6.542 0.526 1.00 0.17 H new ATOM 0 HG22 VAL A 40 -4.662 -5.102 1.035 1.00 0.17 H new ATOM 0 HG23 VAL A 40 -3.835 -6.670 0.882 1.00 0.17 H new ATOM 490 N GLU A 41 -5.036 -4.583 5.131 1.00 0.17 N ATOM 491 CA GLU A 41 -5.408 -3.337 5.777 1.00 0.17 C ATOM 492 C GLU A 41 -4.175 -2.478 6.022 1.00 0.14 C ATOM 493 O GLU A 41 -4.172 -1.289 5.713 1.00 0.14 O ATOM 494 CB GLU A 41 -6.125 -3.610 7.089 1.00 0.24 C ATOM 495 CG GLU A 41 -7.374 -4.454 6.931 1.00 0.30 C ATOM 496 CD GLU A 41 -7.978 -4.836 8.261 1.00 0.46 C ATOM 497 OE1 GLU A 41 -8.201 -3.938 9.093 1.00 0.82 O ATOM 498 OE2 GLU A 41 -8.230 -6.038 8.478 1.00 0.65 O ATOM 0 H GLU A 41 -5.425 -5.418 5.569 1.00 0.17 H new ATOM 0 HA GLU A 41 -6.086 -2.797 5.116 1.00 0.17 H new ATOM 0 HB2 GLU A 41 -5.440 -4.114 7.771 1.00 0.24 H new ATOM 0 HB3 GLU A 41 -6.394 -2.660 7.551 1.00 0.24 H new ATOM 0 HG2 GLU A 41 -8.110 -3.904 6.345 1.00 0.30 H new ATOM 0 HG3 GLU A 41 -7.131 -5.357 6.372 1.00 0.30 H new ATOM 505 N ASP A 42 -3.128 -3.101 6.560 1.00 0.15 N ATOM 506 CA ASP A 42 -1.852 -2.430 6.780 1.00 0.16 C ATOM 507 C ASP A 42 -1.308 -1.810 5.499 1.00 0.13 C ATOM 508 O ASP A 42 -0.852 -0.666 5.511 1.00 0.16 O ATOM 509 CB ASP A 42 -0.823 -3.403 7.358 1.00 0.23 C ATOM 510 CG ASP A 42 -1.031 -3.672 8.832 1.00 0.43 C ATOM 511 OD1 ASP A 42 -1.842 -4.559 9.174 1.00 0.57 O ATOM 512 OD2 ASP A 42 -0.378 -3.004 9.660 1.00 0.66 O ATOM 0 H ASP A 42 -3.141 -4.078 6.853 1.00 0.15 H new ATOM 0 HA ASP A 42 -2.032 -1.627 7.495 1.00 0.16 H new ATOM 0 HB2 ASP A 42 -0.874 -4.345 6.811 1.00 0.23 H new ATOM 0 HB3 ASP A 42 0.178 -2.999 7.205 1.00 0.23 H new ATOM 517 N PHE A 43 -1.353 -2.557 4.397 1.00 0.11 N ATOM 518 CA PHE A 43 -0.929 -2.019 3.108 1.00 0.10 C ATOM 519 C PHE A 43 -1.751 -0.795 2.780 1.00 0.08 C ATOM 520 O PHE A 43 -1.222 0.263 2.428 1.00 0.09 O ATOM 521 CB PHE A 43 -1.099 -3.043 1.975 1.00 0.12 C ATOM 522 CG PHE A 43 -0.754 -2.492 0.598 1.00 0.11 C ATOM 523 CD1 PHE A 43 -1.622 -1.629 -0.082 1.00 0.20 C ATOM 524 CD2 PHE A 43 0.441 -2.827 -0.014 1.00 0.11 C ATOM 525 CE1 PHE A 43 -1.296 -1.122 -1.322 1.00 0.23 C ATOM 526 CE2 PHE A 43 0.767 -2.322 -1.261 1.00 0.13 C ATOM 527 CZ PHE A 43 -0.102 -1.465 -1.911 1.00 0.17 C ATOM 0 H PHE A 43 -1.675 -3.525 4.371 1.00 0.11 H new ATOM 0 HA PHE A 43 0.129 -1.768 3.188 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -0.467 -3.907 2.180 1.00 0.12 H new ATOM 0 HB3 PHE A 43 -2.130 -3.396 1.968 1.00 0.12 H new ATOM 0 HD1 PHE A 43 -2.563 -1.356 0.373 1.00 0.20 H new ATOM 0 HD2 PHE A 43 1.129 -3.491 0.488 1.00 0.11 H new ATOM 0 HE1 PHE A 43 -1.978 -0.456 -1.830 1.00 0.23 H new ATOM 0 HE2 PHE A 43 1.701 -2.598 -1.727 1.00 0.13 H new ATOM 0 HZ PHE A 43 0.157 -1.065 -2.880 1.00 0.17 H new ATOM 537 N LEU A 44 -3.056 -0.971 2.889 1.00 0.09 N ATOM 538 CA LEU A 44 -4.017 0.041 2.503 1.00 0.11 C ATOM 539 C LEU A 44 -3.799 1.299 3.325 1.00 0.11 C ATOM 540 O LEU A 44 -4.074 2.390 2.858 1.00 0.14 O ATOM 541 CB LEU A 44 -5.458 -0.503 2.649 1.00 0.13 C ATOM 542 CG LEU A 44 -5.654 -1.956 2.192 1.00 0.14 C ATOM 543 CD1 LEU A 44 -7.089 -2.231 1.822 1.00 0.17 C ATOM 544 CD2 LEU A 44 -4.763 -2.299 1.025 1.00 0.15 C ATOM 0 H LEU A 44 -3.479 -1.826 3.250 1.00 0.09 H new ATOM 0 HA LEU A 44 -3.873 0.299 1.454 1.00 0.11 H new ATOM 0 HB2 LEU A 44 -5.756 -0.424 3.695 1.00 0.13 H new ATOM 0 HB3 LEU A 44 -6.131 0.136 2.077 1.00 0.13 H new ATOM 0 HG LEU A 44 -5.380 -2.585 3.039 1.00 0.14 H new ATOM 0 HD11 LEU A 44 -7.190 -3.269 1.504 1.00 0.17 H new ATOM 0 HD12 LEU A 44 -7.728 -2.053 2.687 1.00 0.17 H new ATOM 0 HD13 LEU A 44 -7.388 -1.571 1.008 1.00 0.17 H new ATOM 0 HD21 LEU A 44 -4.931 -3.335 0.731 1.00 0.15 H new ATOM 0 HD22 LEU A 44 -4.993 -1.642 0.186 1.00 0.15 H new ATOM 0 HD23 LEU A 44 -3.720 -2.168 1.313 1.00 0.15 H new ATOM 556 N MET A 45 -3.260 1.136 4.529 1.00 0.12 N ATOM 557 CA MET A 45 -2.884 2.284 5.355 1.00 0.14 C ATOM 558 C MET A 45 -1.731 3.037 4.710 1.00 0.11 C ATOM 559 O MET A 45 -1.844 4.218 4.385 1.00 0.12 O ATOM 560 CB MET A 45 -2.438 1.852 6.756 1.00 0.20 C ATOM 561 CG MET A 45 -3.440 1.001 7.499 1.00 0.32 C ATOM 562 SD MET A 45 -3.032 0.795 9.248 1.00 0.55 S ATOM 563 CE MET A 45 -1.293 0.361 9.179 1.00 1.27 C ATOM 0 H MET A 45 -3.074 0.228 4.955 1.00 0.12 H new ATOM 0 HA MET A 45 -3.766 2.920 5.438 1.00 0.14 H new ATOM 0 HB2 MET A 45 -1.503 1.299 6.671 1.00 0.20 H new ATOM 0 HB3 MET A 45 -2.228 2.743 7.347 1.00 0.20 H new ATOM 0 HG2 MET A 45 -4.428 1.454 7.413 1.00 0.32 H new ATOM 0 HG3 MET A 45 -3.497 0.020 7.027 1.00 0.32 H new ATOM 0 HE1 MET A 45 -1.104 -0.489 9.835 1.00 1.27 H new ATOM 0 HE2 MET A 45 -1.024 0.097 8.156 1.00 1.27 H new ATOM 0 HE3 MET A 45 -0.693 1.211 9.504 1.00 1.27 H new ATOM 573 N LEU A 46 -0.625 2.321 4.525 1.00 0.10 N ATOM 574 CA LEU A 46 0.598 2.880 3.952 1.00 0.11 C ATOM 575 C LEU A 46 0.315 3.589 2.632 1.00 0.12 C ATOM 576 O LEU A 46 0.719 4.734 2.420 1.00 0.14 O ATOM 577 CB LEU A 46 1.628 1.768 3.724 1.00 0.12 C ATOM 578 CG LEU A 46 1.841 0.804 4.897 1.00 0.12 C ATOM 579 CD1 LEU A 46 3.058 -0.070 4.662 1.00 0.14 C ATOM 580 CD2 LEU A 46 1.982 1.567 6.198 1.00 0.12 C ATOM 0 H LEU A 46 -0.551 1.333 4.769 1.00 0.10 H new ATOM 0 HA LEU A 46 0.995 3.609 4.658 1.00 0.11 H new ATOM 0 HB2 LEU A 46 1.322 1.188 2.853 1.00 0.12 H new ATOM 0 HB3 LEU A 46 2.585 2.230 3.479 1.00 0.12 H new ATOM 0 HG LEU A 46 0.965 0.160 4.968 1.00 0.12 H new ATOM 0 HD11 LEU A 46 3.189 -0.746 5.507 1.00 0.14 H new ATOM 0 HD12 LEU A 46 2.918 -0.652 3.751 1.00 0.14 H new ATOM 0 HD13 LEU A 46 3.943 0.558 4.559 1.00 0.14 H new ATOM 0 HD21 LEU A 46 2.132 0.864 7.018 1.00 0.12 H new ATOM 0 HD22 LEU A 46 2.838 2.239 6.135 1.00 0.12 H new ATOM 0 HD23 LEU A 46 1.077 2.148 6.379 1.00 0.12 H new ATOM 592 N ARG A 47 -0.395 2.893 1.765 1.00 0.12 N ATOM 593 CA ARG A 47 -0.781 3.427 0.470 1.00 0.15 C ATOM 594 C ARG A 47 -1.649 4.668 0.630 1.00 0.15 C ATOM 595 O ARG A 47 -1.300 5.740 0.135 1.00 0.20 O ATOM 596 CB ARG A 47 -1.553 2.375 -0.309 1.00 0.25 C ATOM 597 CG ARG A 47 -2.354 2.950 -1.457 1.00 0.91 C ATOM 598 CD ARG A 47 -3.614 2.153 -1.689 1.00 0.40 C ATOM 599 NE ARG A 47 -4.549 2.814 -2.607 1.00 1.16 N ATOM 600 CZ ARG A 47 -4.346 2.968 -3.917 1.00 1.30 C ATOM 601 NH1 ARG A 47 -3.155 2.736 -4.436 1.00 1.51 N ATOM 602 NH2 ARG A 47 -5.324 3.411 -4.694 1.00 2.08 N ATOM 0 H ARG A 47 -0.721 1.942 1.937 1.00 0.12 H new ATOM 0 HA ARG A 47 0.126 3.700 -0.070 1.00 0.15 H new ATOM 0 HB2 ARG A 47 -0.854 1.634 -0.698 1.00 0.25 H new ATOM 0 HB3 ARG A 47 -2.227 1.852 0.369 1.00 0.25 H new ATOM 0 HG2 ARG A 47 -2.610 3.988 -1.243 1.00 0.91 H new ATOM 0 HG3 ARG A 47 -1.748 2.952 -2.363 1.00 0.91 H new ATOM 0 HD2 ARG A 47 -3.350 1.175 -2.090 1.00 0.40 H new ATOM 0 HD3 ARG A 47 -4.111 1.982 -0.734 1.00 0.40 H new ATOM 0 HE ARG A 47 -5.416 3.182 -2.216 1.00 1.16 H new ATOM 0 HH11 ARG A 47 -2.386 2.438 -3.835 1.00 1.51 H new ATOM 0 HH12 ARG A 47 -3.003 2.855 -5.438 1.00 1.51 H new ATOM 0 HH21 ARG A 47 -6.234 3.635 -4.291 1.00 2.08 H new ATOM 0 HH22 ARG A 47 -5.167 3.528 -5.695 1.00 2.08 H new ATOM 616 N HIS A 48 -2.795 4.490 1.291 1.00 0.14 N ATOM 617 CA HIS A 48 -3.724 5.580 1.572 1.00 0.15 C ATOM 618 C HIS A 48 -2.990 6.827 2.023 1.00 0.17 C ATOM 619 O HIS A 48 -3.066 7.848 1.366 1.00 0.20 O ATOM 620 CB HIS A 48 -4.729 5.163 2.643 1.00 0.18 C ATOM 621 CG HIS A 48 -5.959 4.484 2.122 1.00 0.21 C ATOM 622 ND1 HIS A 48 -6.729 3.649 2.899 1.00 0.41 N ATOM 623 CD2 HIS A 48 -6.551 4.514 0.908 1.00 0.21 C ATOM 624 CE1 HIS A 48 -7.737 3.194 2.191 1.00 0.47 C ATOM 625 NE2 HIS A 48 -7.658 3.698 0.981 1.00 0.31 N ATOM 0 H HIS A 48 -3.103 3.584 1.646 1.00 0.14 H new ATOM 0 HA HIS A 48 -4.254 5.806 0.647 1.00 0.15 H new ATOM 0 HB2 HIS A 48 -4.232 4.494 3.346 1.00 0.18 H new ATOM 0 HB3 HIS A 48 -5.030 6.048 3.203 1.00 0.18 H new ATOM 0 HD2 HIS A 48 -6.219 5.072 0.045 1.00 0.21 H new ATOM 0 HE1 HIS A 48 -8.502 2.519 2.544 1.00 0.47 H new ATOM 0 HE2 HIS A 48 -8.311 3.515 0.219 1.00 0.31 H new ATOM 634 N ARG A 49 -2.214 6.717 3.090 1.00 0.17 N ATOM 635 CA ARG A 49 -1.615 7.898 3.696 1.00 0.18 C ATOM 636 C ARG A 49 -0.779 8.663 2.676 1.00 0.22 C ATOM 637 O ARG A 49 -0.946 9.868 2.504 1.00 0.28 O ATOM 638 CB ARG A 49 -0.770 7.526 4.889 1.00 0.16 C ATOM 639 CG ARG A 49 -1.566 6.823 5.959 1.00 0.17 C ATOM 640 CD ARG A 49 -0.744 6.687 7.207 1.00 0.17 C ATOM 641 NE ARG A 49 -0.999 5.437 7.919 1.00 0.29 N ATOM 642 CZ ARG A 49 -1.660 5.353 9.075 1.00 0.52 C ATOM 643 NH1 ARG A 49 -2.212 6.432 9.616 1.00 0.69 N ATOM 644 NH2 ARG A 49 -1.772 4.186 9.691 1.00 0.68 N ATOM 0 H ARG A 49 -1.986 5.836 3.550 1.00 0.17 H new ATOM 0 HA ARG A 49 -2.424 8.543 4.038 1.00 0.18 H new ATOM 0 HB2 ARG A 49 0.047 6.882 4.565 1.00 0.16 H new ATOM 0 HB3 ARG A 49 -0.320 8.426 5.307 1.00 0.16 H new ATOM 0 HG2 ARG A 49 -2.476 7.383 6.173 1.00 0.17 H new ATOM 0 HG3 ARG A 49 -1.873 5.838 5.607 1.00 0.17 H new ATOM 0 HD2 ARG A 49 0.313 6.743 6.948 1.00 0.17 H new ATOM 0 HD3 ARG A 49 -0.955 7.527 7.869 1.00 0.17 H new ATOM 0 HE ARG A 49 -0.649 4.573 7.506 1.00 0.29 H new ATOM 0 HH11 ARG A 49 -2.133 7.335 9.148 1.00 0.69 H new ATOM 0 HH12 ARG A 49 -2.716 6.359 10.500 1.00 0.69 H new ATOM 0 HH21 ARG A 49 -1.353 3.351 9.282 1.00 0.68 H new ATOM 0 HH22 ARG A 49 -2.277 4.122 10.575 1.00 0.68 H new ATOM 658 N ALA A 50 0.098 7.937 1.996 1.00 0.24 N ATOM 659 CA ALA A 50 0.930 8.504 0.940 1.00 0.31 C ATOM 660 C ALA A 50 0.076 9.143 -0.156 1.00 0.35 C ATOM 661 O ALA A 50 0.284 10.304 -0.514 1.00 0.42 O ATOM 662 CB ALA A 50 1.841 7.430 0.354 1.00 0.34 C ATOM 0 H ALA A 50 0.253 6.942 2.159 1.00 0.24 H new ATOM 0 HA ALA A 50 1.547 9.288 1.378 1.00 0.31 H new ATOM 0 HB1 ALA A 50 2.457 7.865 -0.433 1.00 0.34 H new ATOM 0 HB2 ALA A 50 2.484 7.030 1.138 1.00 0.34 H new ATOM 0 HB3 ALA A 50 1.234 6.626 -0.063 1.00 0.34 H new ATOM 668 N ALA A 51 -0.873 8.378 -0.690 1.00 0.34 N ATOM 669 CA ALA A 51 -1.769 8.855 -1.729 1.00 0.43 C ATOM 670 C ALA A 51 -2.570 10.082 -1.301 1.00 0.41 C ATOM 671 O ALA A 51 -2.840 10.966 -2.114 1.00 0.47 O ATOM 672 CB ALA A 51 -2.717 7.736 -2.135 1.00 0.52 C ATOM 0 H ALA A 51 -1.039 7.411 -0.412 1.00 0.34 H new ATOM 0 HA ALA A 51 -1.152 9.157 -2.576 1.00 0.43 H new ATOM 0 HB1 ALA A 51 -3.389 8.094 -2.915 1.00 0.52 H new ATOM 0 HB2 ALA A 51 -2.142 6.890 -2.512 1.00 0.52 H new ATOM 0 HB3 ALA A 51 -3.300 7.421 -1.270 1.00 0.52 H new ATOM 678 N LEU A 52 -2.957 10.131 -0.037 1.00 0.36 N ATOM 679 CA LEU A 52 -3.823 11.196 0.442 1.00 0.39 C ATOM 680 C LEU A 52 -2.999 12.398 0.894 1.00 0.40 C ATOM 681 O LEU A 52 -2.929 13.407 0.188 1.00 0.46 O ATOM 682 CB LEU A 52 -4.721 10.684 1.571 1.00 0.39 C ATOM 683 CG LEU A 52 -5.328 9.308 1.306 1.00 0.36 C ATOM 684 CD1 LEU A 52 -6.108 8.807 2.503 1.00 0.39 C ATOM 685 CD2 LEU A 52 -6.189 9.334 0.061 1.00 0.43 C ATOM 0 H LEU A 52 -2.687 9.450 0.673 1.00 0.36 H new ATOM 0 HA LEU A 52 -4.463 11.521 -0.378 1.00 0.39 H new ATOM 0 HB2 LEU A 52 -4.141 10.642 2.493 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -5.527 11.400 1.734 1.00 0.39 H new ATOM 0 HG LEU A 52 -4.510 8.608 1.137 1.00 0.36 H new ATOM 0 HD11 LEU A 52 -6.526 7.825 2.280 1.00 0.39 H new ATOM 0 HD12 LEU A 52 -5.444 8.731 3.364 1.00 0.39 H new ATOM 0 HD13 LEU A 52 -6.916 9.503 2.728 1.00 0.39 H new ATOM 0 HD21 LEU A 52 -6.612 8.344 -0.110 1.00 0.43 H new ATOM 0 HD22 LEU A 52 -6.996 10.055 0.191 1.00 0.43 H new ATOM 0 HD23 LEU A 52 -5.580 9.621 -0.796 1.00 0.43 H new ATOM 697 N GLY A 53 -2.358 12.283 2.048 1.00 0.36 N ATOM 698 CA GLY A 53 -1.499 13.345 2.530 1.00 0.37 C ATOM 699 C GLY A 53 -1.059 13.127 3.965 1.00 0.36 C ATOM 700 O GLY A 53 -0.922 14.080 4.735 1.00 0.55 O ATOM 0 H GLY A 53 -2.418 11.470 2.661 1.00 0.36 H new ATOM 0 HA2 GLY A 53 -0.619 13.416 1.890 1.00 0.37 H new ATOM 0 HA3 GLY A 53 -2.025 14.297 2.455 1.00 0.37 H new ATOM 704 N ALA A 54 -0.831 11.872 4.329 1.00 0.30 N ATOM 705 CA ALA A 54 -0.422 11.523 5.681 1.00 0.27 C ATOM 706 C ALA A 54 0.962 10.892 5.668 1.00 0.23 C ATOM 707 O ALA A 54 1.245 10.010 4.858 1.00 0.24 O ATOM 708 CB ALA A 54 -1.442 10.596 6.321 1.00 0.29 C ATOM 0 H ALA A 54 -0.924 11.074 3.701 1.00 0.30 H new ATOM 0 HA ALA A 54 -0.373 12.433 6.280 1.00 0.27 H new ATOM 0 HB1 ALA A 54 -1.121 10.344 7.332 1.00 0.29 H new ATOM 0 HB2 ALA A 54 -2.411 11.093 6.361 1.00 0.29 H new ATOM 0 HB3 ALA A 54 -1.526 9.684 5.730 1.00 0.29 H new ATOM 714 N ASP A 55 1.819 11.347 6.569 1.00 0.24 N ATOM 715 CA ASP A 55 3.215 10.932 6.567 1.00 0.24 C ATOM 716 C ASP A 55 3.554 10.121 7.808 1.00 0.21 C ATOM 717 O ASP A 55 4.552 10.378 8.488 1.00 0.25 O ATOM 718 CB ASP A 55 4.151 12.140 6.454 1.00 0.33 C ATOM 719 CG ASP A 55 4.063 12.830 5.107 1.00 1.21 C ATOM 720 OD1 ASP A 55 4.548 12.260 4.104 1.00 1.93 O ATOM 721 OD2 ASP A 55 3.522 13.955 5.046 1.00 1.37 O ATOM 0 H ASP A 55 1.574 12.003 7.311 1.00 0.24 H new ATOM 0 HA ASP A 55 3.362 10.297 5.693 1.00 0.24 H new ATOM 0 HB2 ASP A 55 3.909 12.856 7.240 1.00 0.33 H new ATOM 0 HB3 ASP A 55 5.178 11.815 6.624 1.00 0.33 H new ATOM 726 N ASP A 56 2.705 9.155 8.106 1.00 0.19 N ATOM 727 CA ASP A 56 3.030 8.143 9.105 1.00 0.22 C ATOM 728 C ASP A 56 4.178 7.300 8.571 1.00 0.17 C ATOM 729 O ASP A 56 4.076 6.767 7.475 1.00 0.21 O ATOM 730 CB ASP A 56 1.822 7.256 9.401 1.00 0.30 C ATOM 731 CG ASP A 56 2.124 6.174 10.418 1.00 0.65 C ATOM 732 OD1 ASP A 56 2.627 5.100 10.024 1.00 0.93 O ATOM 733 OD2 ASP A 56 1.848 6.387 11.617 1.00 0.86 O ATOM 0 H ASP A 56 1.787 9.046 7.675 1.00 0.19 H new ATOM 0 HA ASP A 56 3.316 8.631 10.037 1.00 0.22 H new ATOM 0 HB2 ASP A 56 1.003 7.875 9.768 1.00 0.30 H new ATOM 0 HB3 ASP A 56 1.481 6.793 8.475 1.00 0.30 H new ATOM 738 N ASN A 57 5.276 7.229 9.315 1.00 0.23 N ATOM 739 CA ASN A 57 6.523 6.643 8.823 1.00 0.20 C ATOM 740 C ASN A 57 6.364 5.317 8.091 1.00 0.17 C ATOM 741 O ASN A 57 7.066 5.087 7.110 1.00 0.18 O ATOM 742 CB ASN A 57 7.521 6.465 9.949 1.00 0.25 C ATOM 743 CG ASN A 57 6.962 5.690 11.125 1.00 0.35 C ATOM 744 OD1 ASN A 57 6.360 6.265 12.030 1.00 0.70 O ATOM 745 ND2 ASN A 57 7.167 4.385 11.129 1.00 0.47 N ATOM 0 H ASN A 57 5.330 7.574 10.273 1.00 0.23 H new ATOM 0 HA ASN A 57 6.888 7.362 8.090 1.00 0.20 H new ATOM 0 HB2 ASN A 57 8.402 5.948 9.567 1.00 0.25 H new ATOM 0 HB3 ASN A 57 7.851 7.446 10.292 1.00 0.25 H new ATOM 0 HD21 ASN A 57 6.821 3.817 11.902 1.00 0.47 H new ATOM 0 HD22 ASN A 57 7.671 3.946 10.359 1.00 0.47 H new ATOM 752 N ASP A 58 5.454 4.453 8.521 1.00 0.18 N ATOM 753 CA ASP A 58 5.304 3.163 7.855 1.00 0.19 C ATOM 754 C ASP A 58 4.841 3.404 6.431 1.00 0.16 C ATOM 755 O ASP A 58 5.303 2.770 5.482 1.00 0.19 O ATOM 756 CB ASP A 58 4.312 2.259 8.588 1.00 0.22 C ATOM 757 CG ASP A 58 4.904 1.596 9.813 1.00 1.28 C ATOM 758 OD1 ASP A 58 5.740 0.677 9.654 1.00 2.31 O ATOM 759 OD2 ASP A 58 4.533 1.978 10.942 1.00 1.35 O ATOM 0 H ASP A 58 4.823 4.613 9.306 1.00 0.18 H new ATOM 0 HA ASP A 58 6.267 2.652 7.859 1.00 0.19 H new ATOM 0 HB2 ASP A 58 3.444 2.848 8.885 1.00 0.22 H new ATOM 0 HB3 ASP A 58 3.956 1.490 7.903 1.00 0.22 H new ATOM 764 N ALA A 59 3.937 4.356 6.312 1.00 0.13 N ATOM 765 CA ALA A 59 3.429 4.794 5.027 1.00 0.11 C ATOM 766 C ALA A 59 4.504 5.486 4.206 1.00 0.12 C ATOM 767 O ALA A 59 4.543 5.340 2.984 1.00 0.13 O ATOM 768 CB ALA A 59 2.251 5.722 5.218 1.00 0.10 C ATOM 0 H ALA A 59 3.532 4.850 7.107 1.00 0.13 H new ATOM 0 HA ALA A 59 3.107 3.907 4.481 1.00 0.11 H new ATOM 0 HB1 ALA A 59 1.879 6.043 4.245 1.00 0.10 H new ATOM 0 HB2 ALA A 59 1.459 5.199 5.754 1.00 0.10 H new ATOM 0 HB3 ALA A 59 2.564 6.594 5.793 1.00 0.10 H new ATOM 774 N VAL A 60 5.387 6.237 4.861 1.00 0.14 N ATOM 775 CA VAL A 60 6.387 6.987 4.119 1.00 0.17 C ATOM 776 C VAL A 60 7.485 6.057 3.636 1.00 0.18 C ATOM 777 O VAL A 60 8.033 6.254 2.560 1.00 0.20 O ATOM 778 CB VAL A 60 7.025 8.153 4.912 1.00 0.21 C ATOM 779 CG1 VAL A 60 6.006 8.840 5.799 1.00 0.22 C ATOM 780 CG2 VAL A 60 8.244 7.708 5.699 1.00 0.25 C ATOM 0 H VAL A 60 5.429 6.339 5.875 1.00 0.14 H new ATOM 0 HA VAL A 60 5.854 7.434 3.280 1.00 0.17 H new ATOM 0 HB VAL A 60 7.372 8.885 4.183 1.00 0.21 H new ATOM 0 HG11 VAL A 60 6.486 9.654 6.342 1.00 0.22 H new ATOM 0 HG12 VAL A 60 5.200 9.240 5.184 1.00 0.22 H new ATOM 0 HG13 VAL A 60 5.598 8.121 6.509 1.00 0.22 H new ATOM 0 HG21 VAL A 60 8.659 8.559 6.240 1.00 0.25 H new ATOM 0 HG22 VAL A 60 7.956 6.933 6.409 1.00 0.25 H new ATOM 0 HG23 VAL A 60 8.994 7.312 5.015 1.00 0.25 H new ATOM 790 N LYS A 61 7.818 5.056 4.442 1.00 0.19 N ATOM 791 CA LYS A 61 8.786 4.062 4.044 1.00 0.22 C ATOM 792 C LYS A 61 8.186 3.136 2.998 1.00 0.20 C ATOM 793 O LYS A 61 8.897 2.618 2.131 1.00 0.28 O ATOM 794 CB LYS A 61 9.240 3.306 5.273 1.00 0.29 C ATOM 795 CG LYS A 61 9.922 4.214 6.284 1.00 0.37 C ATOM 796 CD LYS A 61 9.840 3.646 7.690 1.00 0.49 C ATOM 797 CE LYS A 61 10.085 2.151 7.697 1.00 1.13 C ATOM 798 NZ LYS A 61 11.474 1.798 7.305 1.00 1.71 N ATOM 0 H LYS A 61 7.427 4.918 5.374 1.00 0.19 H new ATOM 0 HA LYS A 61 9.654 4.539 3.590 1.00 0.22 H new ATOM 0 HB2 LYS A 61 8.381 2.825 5.740 1.00 0.29 H new ATOM 0 HB3 LYS A 61 9.927 2.513 4.977 1.00 0.29 H new ATOM 0 HG2 LYS A 61 10.967 4.349 6.006 1.00 0.37 H new ATOM 0 HG3 LYS A 61 9.456 5.199 6.261 1.00 0.37 H new ATOM 0 HD2 LYS A 61 10.574 4.140 8.327 1.00 0.49 H new ATOM 0 HD3 LYS A 61 8.858 3.857 8.113 1.00 0.49 H new ATOM 0 HE2 LYS A 61 9.881 1.758 8.693 1.00 1.13 H new ATOM 0 HE3 LYS A 61 9.385 1.669 7.015 1.00 1.13 H new ATOM 0 HZ1 LYS A 61 11.589 0.765 7.326 1.00 1.71 H new ATOM 0 HZ2 LYS A 61 11.663 2.148 6.344 1.00 1.71 H new ATOM 0 HZ3 LYS A 61 12.144 2.234 7.970 1.00 1.71 H new ATOM 812 N PHE A 62 6.872 2.941 3.078 1.00 0.14 N ATOM 813 CA PHE A 62 6.142 2.289 2.010 1.00 0.13 C ATOM 814 C PHE A 62 6.331 3.085 0.744 1.00 0.13 C ATOM 815 O PHE A 62 6.757 2.557 -0.271 1.00 0.15 O ATOM 816 CB PHE A 62 4.653 2.206 2.330 1.00 0.14 C ATOM 817 CG PHE A 62 3.847 1.577 1.230 1.00 0.14 C ATOM 818 CD1 PHE A 62 3.734 0.205 1.156 1.00 0.16 C ATOM 819 CD2 PHE A 62 3.213 2.352 0.264 1.00 0.15 C ATOM 820 CE1 PHE A 62 3.009 -0.388 0.147 1.00 0.18 C ATOM 821 CE2 PHE A 62 2.490 1.763 -0.748 1.00 0.16 C ATOM 822 CZ PHE A 62 2.388 0.393 -0.807 1.00 0.17 C ATOM 0 H PHE A 62 6.298 3.227 3.871 1.00 0.14 H new ATOM 0 HA PHE A 62 6.523 1.275 1.892 1.00 0.13 H new ATOM 0 HB2 PHE A 62 4.516 1.632 3.246 1.00 0.14 H new ATOM 0 HB3 PHE A 62 4.273 3.209 2.523 1.00 0.14 H new ATOM 0 HD1 PHE A 62 4.220 -0.412 1.898 1.00 0.16 H new ATOM 0 HD2 PHE A 62 3.289 3.428 0.309 1.00 0.15 H new ATOM 0 HE1 PHE A 62 2.926 -1.464 0.102 1.00 0.18 H new ATOM 0 HE2 PHE A 62 2.004 2.375 -1.494 1.00 0.16 H new ATOM 0 HZ PHE A 62 1.822 -0.072 -1.600 1.00 0.17 H new ATOM 832 N ARG A 63 5.986 4.363 0.821 1.00 0.12 N ATOM 833 CA ARG A 63 6.209 5.296 -0.261 1.00 0.15 C ATOM 834 C ARG A 63 7.634 5.219 -0.787 1.00 0.14 C ATOM 835 O ARG A 63 7.842 4.936 -1.954 1.00 0.16 O ATOM 836 CB ARG A 63 5.868 6.698 0.233 1.00 0.21 C ATOM 837 CG ARG A 63 6.437 7.824 -0.602 1.00 0.42 C ATOM 838 CD ARG A 63 7.694 8.350 0.053 1.00 0.39 C ATOM 839 NE ARG A 63 8.156 9.600 -0.548 1.00 0.76 N ATOM 840 CZ ARG A 63 9.222 10.284 -0.133 1.00 1.06 C ATOM 841 NH1 ARG A 63 9.966 9.830 0.870 1.00 1.44 N ATOM 842 NH2 ARG A 63 9.544 11.427 -0.723 1.00 1.37 N ATOM 0 H ARG A 63 5.543 4.777 1.641 1.00 0.12 H new ATOM 0 HA ARG A 63 5.563 5.038 -1.100 1.00 0.15 H new ATOM 0 HB2 ARG A 63 4.783 6.802 0.266 1.00 0.21 H new ATOM 0 HB3 ARG A 63 6.230 6.805 1.256 1.00 0.21 H new ATOM 0 HG2 ARG A 63 6.660 7.469 -1.608 1.00 0.42 H new ATOM 0 HG3 ARG A 63 5.704 8.624 -0.701 1.00 0.42 H new ATOM 0 HD2 ARG A 63 7.508 8.508 1.115 1.00 0.39 H new ATOM 0 HD3 ARG A 63 8.481 7.600 -0.024 1.00 0.39 H new ATOM 0 HE ARG A 63 7.628 9.973 -1.337 1.00 0.76 H new ATOM 0 HH11 ARG A 63 9.723 8.952 1.328 1.00 1.44 H new ATOM 0 HH12 ARG A 63 10.780 10.360 1.181 1.00 1.44 H new ATOM 0 HH21 ARG A 63 8.976 11.781 -1.493 1.00 1.37 H new ATOM 0 HH22 ARG A 63 10.359 11.952 -0.407 1.00 1.37 H new ATOM 856 N SER A 64 8.592 5.476 0.083 1.00 0.13 N ATOM 857 CA SER A 64 10.007 5.435 -0.269 1.00 0.16 C ATOM 858 C SER A 64 10.359 4.187 -1.093 1.00 0.17 C ATOM 859 O SER A 64 10.963 4.287 -2.159 1.00 0.28 O ATOM 860 CB SER A 64 10.862 5.487 0.997 1.00 0.21 C ATOM 861 OG SER A 64 12.229 5.688 0.684 1.00 1.30 O ATOM 0 H SER A 64 8.415 5.720 1.057 1.00 0.13 H new ATOM 0 HA SER A 64 10.218 6.307 -0.889 1.00 0.16 H new ATOM 0 HB2 SER A 64 10.512 6.292 1.643 1.00 0.21 H new ATOM 0 HB3 SER A 64 10.747 4.558 1.555 1.00 0.21 H new ATOM 0 HG SER A 64 12.753 5.719 1.512 1.00 1.30 H new ATOM 867 N TRP A 65 9.955 3.023 -0.606 1.00 0.13 N ATOM 868 CA TRP A 65 10.249 1.763 -1.278 1.00 0.14 C ATOM 869 C TRP A 65 9.412 1.595 -2.543 1.00 0.13 C ATOM 870 O TRP A 65 9.950 1.376 -3.625 1.00 0.15 O ATOM 871 CB TRP A 65 10.031 0.600 -0.299 1.00 0.17 C ATOM 872 CG TRP A 65 9.748 -0.727 -0.937 1.00 0.17 C ATOM 873 CD1 TRP A 65 10.641 -1.634 -1.422 1.00 0.20 C ATOM 874 CD2 TRP A 65 8.463 -1.295 -1.132 1.00 0.16 C ATOM 875 NE1 TRP A 65 9.974 -2.741 -1.897 1.00 0.19 N ATOM 876 CE2 TRP A 65 8.631 -2.547 -1.739 1.00 0.16 C ATOM 877 CE3 TRP A 65 7.188 -0.850 -0.847 1.00 0.19 C ATOM 878 CZ2 TRP A 65 7.552 -3.363 -2.067 1.00 0.17 C ATOM 879 CZ3 TRP A 65 6.115 -1.651 -1.168 1.00 0.23 C ATOM 880 CH2 TRP A 65 6.302 -2.898 -1.775 1.00 0.21 C ATOM 0 H TRP A 65 9.420 2.924 0.257 1.00 0.13 H new ATOM 0 HA TRP A 65 11.292 1.767 -1.593 1.00 0.14 H new ATOM 0 HB2 TRP A 65 10.918 0.502 0.327 1.00 0.17 H new ATOM 0 HB3 TRP A 65 9.201 0.852 0.361 1.00 0.17 H new ATOM 0 HD1 TRP A 65 11.713 -1.504 -1.432 1.00 0.20 H new ATOM 0 HE1 TRP A 65 10.411 -3.570 -2.301 1.00 0.19 H new ATOM 0 HE3 TRP A 65 7.034 0.111 -0.380 1.00 0.19 H new ATOM 0 HZ2 TRP A 65 7.698 -4.326 -2.534 1.00 0.17 H new ATOM 0 HZ3 TRP A 65 5.114 -1.312 -0.948 1.00 0.23 H new ATOM 0 HH2 TRP A 65 5.441 -3.504 -2.017 1.00 0.21 H new ATOM 891 N TRP A 66 8.109 1.755 -2.409 1.00 0.12 N ATOM 892 CA TRP A 66 7.171 1.445 -3.476 1.00 0.13 C ATOM 893 C TRP A 66 7.255 2.455 -4.607 1.00 0.12 C ATOM 894 O TRP A 66 7.004 2.126 -5.767 1.00 0.19 O ATOM 895 CB TRP A 66 5.750 1.410 -2.920 1.00 0.16 C ATOM 896 CG TRP A 66 4.752 0.818 -3.857 1.00 0.19 C ATOM 897 CD1 TRP A 66 3.617 1.409 -4.306 1.00 0.23 C ATOM 898 CD2 TRP A 66 4.794 -0.477 -4.462 1.00 0.24 C ATOM 899 NE1 TRP A 66 2.946 0.564 -5.144 1.00 0.26 N ATOM 900 CE2 TRP A 66 3.647 -0.596 -5.254 1.00 0.27 C ATOM 901 CE3 TRP A 66 5.683 -1.549 -4.412 1.00 0.30 C ATOM 902 CZ2 TRP A 66 3.365 -1.731 -5.987 1.00 0.34 C ATOM 903 CZ3 TRP A 66 5.402 -2.684 -5.144 1.00 0.38 C ATOM 904 CH2 TRP A 66 4.250 -2.768 -5.924 1.00 0.39 C ATOM 0 H TRP A 66 7.669 2.104 -1.557 1.00 0.12 H new ATOM 0 HA TRP A 66 7.435 0.467 -3.880 1.00 0.13 H new ATOM 0 HB2 TRP A 66 5.747 0.838 -1.992 1.00 0.16 H new ATOM 0 HB3 TRP A 66 5.442 2.425 -2.670 1.00 0.16 H new ATOM 0 HD1 TRP A 66 3.291 2.404 -4.040 1.00 0.23 H new ATOM 0 HE1 TRP A 66 2.063 0.770 -5.611 1.00 0.26 H new ATOM 0 HE3 TRP A 66 6.578 -1.492 -3.810 1.00 0.30 H new ATOM 0 HZ2 TRP A 66 2.472 -1.796 -6.591 1.00 0.34 H new ATOM 0 HZ3 TRP A 66 6.085 -3.520 -5.112 1.00 0.38 H new ATOM 0 HH2 TRP A 66 4.055 -3.668 -6.488 1.00 0.39 H new ATOM 915 N ASN A 67 7.624 3.679 -4.274 1.00 0.17 N ATOM 916 CA ASN A 67 7.664 4.751 -5.254 1.00 0.17 C ATOM 917 C ASN A 67 8.978 4.761 -6.004 1.00 0.18 C ATOM 918 O ASN A 67 9.208 5.596 -6.872 1.00 0.22 O ATOM 919 CB ASN A 67 7.453 6.108 -4.609 1.00 0.20 C ATOM 920 CG ASN A 67 5.990 6.463 -4.490 1.00 0.23 C ATOM 921 OD1 ASN A 67 5.412 7.087 -5.377 1.00 0.31 O ATOM 922 ND2 ASN A 67 5.376 6.052 -3.399 1.00 0.38 N ATOM 0 H ASN A 67 7.900 3.956 -3.332 1.00 0.17 H new ATOM 0 HA ASN A 67 6.850 4.562 -5.954 1.00 0.17 H new ATOM 0 HB2 ASN A 67 7.908 6.112 -3.618 1.00 0.20 H new ATOM 0 HB3 ASN A 67 7.963 6.871 -5.197 1.00 0.20 H new ATOM 0 HD21 ASN A 67 4.384 6.249 -3.267 1.00 0.38 H new ATOM 0 HD22 ASN A 67 5.893 5.537 -2.686 1.00 0.38 H new ATOM 929 N SER A 68 9.842 3.838 -5.665 1.00 0.18 N ATOM 930 CA SER A 68 11.086 3.705 -6.387 1.00 0.22 C ATOM 931 C SER A 68 10.911 2.686 -7.495 1.00 0.22 C ATOM 932 O SER A 68 11.709 2.602 -8.428 1.00 0.24 O ATOM 933 CB SER A 68 12.220 3.287 -5.456 1.00 0.25 C ATOM 934 OG SER A 68 12.378 4.217 -4.399 1.00 0.85 O ATOM 0 H SER A 68 9.712 3.173 -4.903 1.00 0.18 H new ATOM 0 HA SER A 68 11.350 4.672 -6.816 1.00 0.22 H new ATOM 0 HB2 SER A 68 12.014 2.298 -5.047 1.00 0.25 H new ATOM 0 HB3 SER A 68 13.149 3.211 -6.020 1.00 0.25 H new ATOM 0 HG SER A 68 11.796 3.965 -3.652 1.00 0.85 H new ATOM 940 N ARG A 69 9.840 1.922 -7.376 1.00 0.20 N ATOM 941 CA ARG A 69 9.589 0.807 -8.250 1.00 0.22 C ATOM 942 C ARG A 69 8.335 1.044 -9.083 1.00 0.24 C ATOM 943 O ARG A 69 8.388 1.206 -10.301 1.00 0.27 O ATOM 944 CB ARG A 69 9.453 -0.473 -7.427 1.00 0.22 C ATOM 945 CG ARG A 69 9.248 -0.252 -5.935 1.00 0.29 C ATOM 946 CD ARG A 69 8.880 -1.540 -5.225 1.00 0.22 C ATOM 947 NE ARG A 69 9.874 -2.590 -5.432 1.00 0.84 N ATOM 948 CZ ARG A 69 9.575 -3.821 -5.842 1.00 0.99 C ATOM 949 NH1 ARG A 69 8.318 -4.146 -6.123 1.00 0.97 N ATOM 950 NH2 ARG A 69 10.537 -4.722 -5.986 1.00 1.70 N ATOM 0 H ARG A 69 9.122 2.064 -6.666 1.00 0.20 H new ATOM 0 HA ARG A 69 10.431 0.701 -8.934 1.00 0.22 H new ATOM 0 HB2 ARG A 69 8.613 -1.050 -7.814 1.00 0.22 H new ATOM 0 HB3 ARG A 69 10.348 -1.078 -7.571 1.00 0.22 H new ATOM 0 HG2 ARG A 69 10.159 0.157 -5.499 1.00 0.29 H new ATOM 0 HG3 ARG A 69 8.461 0.487 -5.781 1.00 0.29 H new ATOM 0 HD2 ARG A 69 8.776 -1.347 -4.157 1.00 0.22 H new ATOM 0 HD3 ARG A 69 7.910 -1.885 -5.583 1.00 0.22 H new ATOM 0 HE ARG A 69 10.853 -2.368 -5.252 1.00 0.84 H new ATOM 0 HH11 ARG A 69 7.578 -3.451 -6.025 1.00 0.97 H new ATOM 0 HH12 ARG A 69 8.093 -5.090 -6.437 1.00 0.97 H new ATOM 0 HH21 ARG A 69 11.505 -4.472 -5.783 1.00 1.70 H new ATOM 0 HH22 ARG A 69 10.309 -5.665 -6.300 1.00 1.70 H new ATOM 964 N THR A 70 7.213 1.085 -8.389 1.00 0.24 N ATOM 965 CA THR A 70 5.900 1.147 -9.015 1.00 0.26 C ATOM 966 C THR A 70 5.272 2.524 -8.905 1.00 0.25 C ATOM 967 O THR A 70 4.875 3.117 -9.908 1.00 0.29 O ATOM 968 CB THR A 70 4.965 0.166 -8.321 1.00 0.27 C ATOM 969 OG1 THR A 70 5.583 -1.123 -8.247 1.00 0.33 O ATOM 970 CG2 THR A 70 3.635 0.070 -9.037 1.00 0.31 C ATOM 0 H THR A 70 7.184 1.076 -7.369 1.00 0.24 H new ATOM 0 HA THR A 70 6.039 0.904 -10.069 1.00 0.26 H new ATOM 0 HB THR A 70 4.773 0.533 -7.313 1.00 0.27 H new ATOM 0 HG1 THR A 70 5.155 -1.651 -7.541 1.00 0.33 H new ATOM 0 HG21 THR A 70 2.991 -0.639 -8.516 1.00 0.31 H new ATOM 0 HG22 THR A 70 3.158 1.050 -9.052 1.00 0.31 H new ATOM 0 HG23 THR A 70 3.796 -0.271 -10.060 1.00 0.31 H new ATOM 978 N LYS A 71 5.159 2.989 -7.658 1.00 0.24 N ATOM 979 CA LYS A 71 4.554 4.280 -7.333 1.00 0.27 C ATOM 980 C LYS A 71 3.040 4.213 -7.388 1.00 0.30 C ATOM 981 O LYS A 71 2.369 5.245 -7.324 1.00 0.52 O ATOM 982 CB LYS A 71 5.056 5.362 -8.254 1.00 0.32 C ATOM 983 CG LYS A 71 6.560 5.517 -8.210 1.00 0.35 C ATOM 984 CD LYS A 71 7.080 6.564 -9.170 1.00 0.46 C ATOM 985 CE LYS A 71 6.566 7.947 -8.812 1.00 0.93 C ATOM 986 NZ LYS A 71 7.183 8.999 -9.661 1.00 1.20 N ATOM 0 H LYS A 71 5.488 2.475 -6.841 1.00 0.24 H new ATOM 0 HA LYS A 71 4.849 4.525 -6.313 1.00 0.27 H new ATOM 0 HB2 LYS A 71 4.748 5.136 -9.275 1.00 0.32 H new ATOM 0 HB3 LYS A 71 4.589 6.309 -7.983 1.00 0.32 H new ATOM 0 HG2 LYS A 71 6.862 5.781 -7.196 1.00 0.35 H new ATOM 0 HG3 LYS A 71 7.024 4.558 -8.442 1.00 0.35 H new ATOM 0 HD2 LYS A 71 8.170 6.564 -9.155 1.00 0.46 H new ATOM 0 HD3 LYS A 71 6.775 6.312 -10.186 1.00 0.46 H new ATOM 0 HE2 LYS A 71 5.483 7.974 -8.929 1.00 0.93 H new ATOM 0 HE3 LYS A 71 6.779 8.154 -7.763 1.00 0.93 H new ATOM 0 HZ1 LYS A 71 6.808 9.930 -9.388 1.00 1.20 H new ATOM 0 HZ2 LYS A 71 8.215 8.989 -9.531 1.00 1.20 H new ATOM 0 HZ3 LYS A 71 6.959 8.815 -10.660 1.00 1.20 H new ATOM 1000 N MET A 72 2.527 2.982 -7.483 1.00 0.31 N ATOM 1001 CA MET A 72 1.088 2.682 -7.474 1.00 0.32 C ATOM 1002 C MET A 72 0.268 3.640 -8.345 1.00 0.39 C ATOM 1003 O MET A 72 0.774 4.233 -9.303 1.00 0.72 O ATOM 1004 CB MET A 72 0.546 2.646 -6.028 1.00 0.35 C ATOM 1005 CG MET A 72 1.015 3.783 -5.145 1.00 0.40 C ATOM 1006 SD MET A 72 -0.324 4.846 -4.582 1.00 1.11 S ATOM 1007 CE MET A 72 0.571 5.943 -3.483 1.00 1.20 C ATOM 0 H MET A 72 3.110 2.149 -7.570 1.00 0.31 H new ATOM 0 HA MET A 72 0.974 1.693 -7.918 1.00 0.32 H new ATOM 0 HB2 MET A 72 -0.543 2.658 -6.063 1.00 0.35 H new ATOM 0 HB3 MET A 72 0.840 1.703 -5.568 1.00 0.35 H new ATOM 0 HG2 MET A 72 1.532 3.371 -4.278 1.00 0.40 H new ATOM 0 HG3 MET A 72 1.741 4.384 -5.693 1.00 0.40 H new ATOM 0 HE1 MET A 72 0.028 6.883 -3.387 1.00 1.20 H new ATOM 0 HE2 MET A 72 0.667 5.477 -2.502 1.00 1.20 H new ATOM 0 HE3 MET A 72 1.563 6.137 -3.891 1.00 1.20 H new