USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 413 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= -0.958 K(o=-1.4,f=1.1) USER MOD Set 1.2: A 35 GLN : amide:sc= -0.463 K(o=-1.4,f=1.1) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 155:sc= -0.0739 (180deg=-0.723) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot -34:sc= 0.255 USER MOD Single : A 49 GLN : amide:sc= -0.227 K(o=-0.23,f=-1.9!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 3 14.312 1.464 -3.311 1.00 0.82 N ATOM 26 CA LEU A 3 13.360 2.605 -3.492 1.00 0.75 C ATOM 27 C LEU A 3 12.154 2.171 -4.327 1.00 0.60 C ATOM 28 O LEU A 3 11.034 2.566 -4.061 1.00 0.55 O ATOM 29 CB LEU A 3 14.151 3.682 -4.232 1.00 0.85 C ATOM 30 CG LEU A 3 13.450 5.032 -4.065 1.00 1.06 C ATOM 31 CD1 LEU A 3 13.863 5.662 -2.733 1.00 1.23 C ATOM 32 CD2 LEU A 3 13.850 5.962 -5.212 1.00 1.69 C ATOM 0 HA LEU A 3 12.976 2.963 -2.537 1.00 0.75 H new ATOM 0 HB2 LEU A 3 15.167 3.736 -3.841 1.00 0.85 H new ATOM 0 HB3 LEU A 3 14.230 3.429 -5.289 1.00 0.85 H new ATOM 0 HG LEU A 3 12.370 4.882 -4.078 1.00 1.06 H new ATOM 0 HD11 LEU A 3 13.363 6.623 -2.615 1.00 1.23 H new ATOM 0 HD12 LEU A 3 13.578 5.002 -1.914 1.00 1.23 H new ATOM 0 HD13 LEU A 3 14.943 5.810 -2.720 1.00 1.23 H new ATOM 0 HD21 LEU A 3 13.350 6.923 -5.092 1.00 1.69 H new ATOM 0 HD22 LEU A 3 14.930 6.110 -5.200 1.00 1.69 H new ATOM 0 HD23 LEU A 3 13.555 5.516 -6.162 1.00 1.69 H new ATOM 44 N VAL A 4 12.374 1.375 -5.345 1.00 0.64 N ATOM 45 CA VAL A 4 11.234 0.928 -6.214 1.00 0.67 C ATOM 46 C VAL A 4 10.141 0.263 -5.366 1.00 0.58 C ATOM 47 O VAL A 4 8.965 0.525 -5.536 1.00 0.52 O ATOM 48 CB VAL A 4 11.848 -0.063 -7.223 1.00 0.91 C ATOM 49 CG1 VAL A 4 12.263 -1.373 -6.541 1.00 1.52 C ATOM 50 CG2 VAL A 4 10.824 -0.367 -8.317 1.00 1.37 C ATOM 0 H VAL A 4 13.290 1.015 -5.613 1.00 0.64 H new ATOM 0 HA VAL A 4 10.756 1.763 -6.726 1.00 0.67 H new ATOM 0 HB VAL A 4 12.739 0.395 -7.652 1.00 0.91 H new ATOM 0 HG11 VAL A 4 12.692 -2.049 -7.281 1.00 1.52 H new ATOM 0 HG12 VAL A 4 13.004 -1.163 -5.769 1.00 1.52 H new ATOM 0 HG13 VAL A 4 11.389 -1.840 -6.087 1.00 1.52 H new ATOM 0 HG21 VAL A 4 11.254 -1.068 -9.033 1.00 1.37 H new ATOM 0 HG22 VAL A 4 9.933 -0.807 -7.869 1.00 1.37 H new ATOM 0 HG23 VAL A 4 10.554 0.556 -8.830 1.00 1.37 H new ATOM 60 N LEU A 5 10.530 -0.574 -4.441 1.00 0.62 N ATOM 61 CA LEU A 5 9.527 -1.243 -3.554 1.00 0.61 C ATOM 62 C LEU A 5 8.748 -0.181 -2.775 1.00 0.46 C ATOM 63 O LEU A 5 7.549 -0.278 -2.596 1.00 0.41 O ATOM 64 CB LEU A 5 10.345 -2.130 -2.613 1.00 0.77 C ATOM 65 CG LEU A 5 10.934 -3.299 -3.406 1.00 1.13 C ATOM 66 CD1 LEU A 5 11.976 -4.024 -2.555 1.00 1.92 C ATOM 67 CD2 LEU A 5 9.815 -4.279 -3.774 1.00 1.49 C ATOM 0 H LEU A 5 11.502 -0.825 -4.259 1.00 0.62 H new ATOM 0 HA LEU A 5 8.798 -1.831 -4.111 1.00 0.61 H new ATOM 0 HB2 LEU A 5 11.144 -1.550 -2.150 1.00 0.77 H new ATOM 0 HB3 LEU A 5 9.714 -2.504 -1.806 1.00 0.77 H new ATOM 0 HG LEU A 5 11.405 -2.919 -4.313 1.00 1.13 H new ATOM 0 HD11 LEU A 5 12.394 -4.856 -3.122 1.00 1.92 H new ATOM 0 HD12 LEU A 5 12.773 -3.331 -2.287 1.00 1.92 H new ATOM 0 HD13 LEU A 5 11.505 -4.403 -1.648 1.00 1.92 H new ATOM 0 HD21 LEU A 5 10.232 -5.112 -4.339 1.00 1.49 H new ATOM 0 HD22 LEU A 5 9.347 -4.655 -2.864 1.00 1.49 H new ATOM 0 HD23 LEU A 5 9.068 -3.767 -4.381 1.00 1.49 H new ATOM 79 N TYR A 6 9.431 0.843 -2.323 1.00 0.44 N ATOM 80 CA TYR A 6 8.750 1.939 -1.562 1.00 0.41 C ATOM 81 C TYR A 6 7.625 2.536 -2.416 1.00 0.32 C ATOM 82 O TYR A 6 6.514 2.721 -1.962 1.00 0.35 O ATOM 83 CB TYR A 6 9.842 2.992 -1.326 1.00 0.54 C ATOM 84 CG TYR A 6 9.569 3.769 -0.055 1.00 1.20 C ATOM 85 CD1 TYR A 6 8.288 4.270 0.211 1.00 2.14 C ATOM 86 CD2 TYR A 6 10.610 4.000 0.854 1.00 1.81 C ATOM 87 CE1 TYR A 6 8.049 4.997 1.381 1.00 2.94 C ATOM 88 CE2 TYR A 6 10.370 4.727 2.026 1.00 2.57 C ATOM 89 CZ TYR A 6 9.090 5.226 2.289 1.00 2.97 C ATOM 90 OH TYR A 6 8.854 5.949 3.441 1.00 3.87 O ATOM 0 H TYR A 6 10.435 0.968 -2.449 1.00 0.44 H new ATOM 0 HA TYR A 6 8.308 1.587 -0.630 1.00 0.41 H new ATOM 0 HB2 TYR A 6 10.815 2.506 -1.259 1.00 0.54 H new ATOM 0 HB3 TYR A 6 9.885 3.675 -2.174 1.00 0.54 H new ATOM 0 HD1 TYR A 6 7.484 4.094 -0.489 1.00 2.14 H new ATOM 0 HD2 TYR A 6 11.599 3.617 0.650 1.00 1.81 H new ATOM 0 HE1 TYR A 6 7.061 5.382 1.585 1.00 2.94 H new ATOM 0 HE2 TYR A 6 11.173 4.903 2.727 1.00 2.57 H new ATOM 0 HH TYR A 6 9.682 6.015 3.961 1.00 3.87 H new ATOM 100 N ASN A 7 7.918 2.836 -3.653 1.00 0.33 N ATOM 101 CA ASN A 7 6.881 3.416 -4.560 1.00 0.39 C ATOM 102 C ASN A 7 5.721 2.431 -4.762 1.00 0.35 C ATOM 103 O ASN A 7 4.569 2.820 -4.803 1.00 0.39 O ATOM 104 CB ASN A 7 7.607 3.676 -5.881 1.00 0.53 C ATOM 105 CG ASN A 7 8.546 4.873 -5.716 1.00 0.61 C ATOM 106 OD1 ASN A 7 8.162 5.889 -5.172 1.00 1.12 O ATOM 107 ND2 ASN A 7 9.770 4.797 -6.164 1.00 1.35 N ATOM 0 H ASN A 7 8.836 2.704 -4.078 1.00 0.33 H new ATOM 0 HA ASN A 7 6.444 4.326 -4.149 1.00 0.39 H new ATOM 0 HB2 ASN A 7 8.173 2.793 -6.178 1.00 0.53 H new ATOM 0 HB3 ASN A 7 6.885 3.872 -6.673 1.00 0.53 H new ATOM 0 HD21 ASN A 7 10.402 5.590 -6.057 1.00 1.35 H new ATOM 0 HD22 ASN A 7 10.094 3.945 -6.621 1.00 1.35 H new ATOM 114 N ARG A 8 6.019 1.161 -4.900 1.00 0.35 N ATOM 115 CA ARG A 8 4.934 0.147 -5.114 1.00 0.40 C ATOM 116 C ARG A 8 3.953 0.147 -3.934 1.00 0.33 C ATOM 117 O ARG A 8 2.748 0.215 -4.116 1.00 0.37 O ATOM 118 CB ARG A 8 5.655 -1.200 -5.214 1.00 0.48 C ATOM 119 CG ARG A 8 4.655 -2.292 -5.601 1.00 1.09 C ATOM 120 CD ARG A 8 4.646 -2.464 -7.122 1.00 1.30 C ATOM 121 NE ARG A 8 5.740 -3.435 -7.404 1.00 1.95 N ATOM 122 CZ ARG A 8 6.971 -3.016 -7.520 1.00 2.36 C ATOM 123 NH1 ARG A 8 7.365 -2.445 -8.625 1.00 2.93 N ATOM 124 NH2 ARG A 8 7.808 -3.169 -6.530 1.00 2.85 N ATOM 0 H ARG A 8 6.965 0.782 -4.874 1.00 0.35 H new ATOM 0 HA ARG A 8 4.348 0.362 -6.008 1.00 0.40 H new ATOM 0 HB2 ARG A 8 6.451 -1.143 -5.956 1.00 0.48 H new ATOM 0 HB3 ARG A 8 6.124 -1.444 -4.261 1.00 0.48 H new ATOM 0 HG2 ARG A 8 4.924 -3.232 -5.120 1.00 1.09 H new ATOM 0 HG3 ARG A 8 3.658 -2.028 -5.249 1.00 1.09 H new ATOM 0 HD2 ARG A 8 3.684 -2.840 -7.471 1.00 1.30 H new ATOM 0 HD3 ARG A 8 4.820 -1.514 -7.628 1.00 1.30 H new ATOM 0 HE ARG A 8 5.527 -4.427 -7.506 1.00 1.95 H new ATOM 0 HH11 ARG A 8 6.711 -2.326 -9.399 1.00 2.93 H new ATOM 0 HH12 ARG A 8 8.327 -2.118 -8.715 1.00 2.93 H new ATOM 0 HH21 ARG A 8 7.500 -3.616 -5.666 1.00 2.85 H new ATOM 0 HH22 ARG A 8 8.770 -2.842 -6.620 1.00 2.85 H new ATOM 138 N VAL A 9 4.455 0.073 -2.727 1.00 0.29 N ATOM 139 CA VAL A 9 3.543 0.079 -1.547 1.00 0.32 C ATOM 140 C VAL A 9 2.899 1.468 -1.412 1.00 0.29 C ATOM 141 O VAL A 9 1.733 1.601 -1.094 1.00 0.32 O ATOM 142 CB VAL A 9 4.422 -0.250 -0.324 1.00 0.41 C ATOM 143 CG1 VAL A 9 5.071 -1.622 -0.508 1.00 0.79 C ATOM 144 CG2 VAL A 9 5.525 0.798 -0.138 1.00 1.07 C ATOM 0 H VAL A 9 5.450 0.009 -2.510 1.00 0.29 H new ATOM 0 HA VAL A 9 2.736 -0.647 -1.642 1.00 0.32 H new ATOM 0 HB VAL A 9 3.783 -0.250 0.559 1.00 0.41 H new ATOM 0 HG11 VAL A 9 5.691 -1.850 0.359 1.00 0.79 H new ATOM 0 HG12 VAL A 9 4.295 -2.381 -0.609 1.00 0.79 H new ATOM 0 HG13 VAL A 9 5.690 -1.614 -1.405 1.00 0.79 H new ATOM 0 HG21 VAL A 9 6.129 0.540 0.732 1.00 1.07 H new ATOM 0 HG22 VAL A 9 6.158 0.822 -1.025 1.00 1.07 H new ATOM 0 HG23 VAL A 9 5.074 1.779 0.012 1.00 1.07 H new ATOM 154 N ALA A 10 3.671 2.498 -1.645 1.00 0.28 N ATOM 155 CA ALA A 10 3.152 3.901 -1.530 1.00 0.34 C ATOM 156 C ALA A 10 1.984 4.183 -2.485 1.00 0.33 C ATOM 157 O ALA A 10 0.976 4.735 -2.084 1.00 0.36 O ATOM 158 CB ALA A 10 4.339 4.799 -1.883 1.00 0.42 C ATOM 0 H ALA A 10 4.653 2.429 -1.914 1.00 0.28 H new ATOM 0 HA ALA A 10 2.763 4.078 -0.527 1.00 0.34 H new ATOM 0 HB1 ALA A 10 4.036 5.844 -1.821 1.00 0.42 H new ATOM 0 HB2 ALA A 10 5.155 4.616 -1.184 1.00 0.42 H new ATOM 0 HB3 ALA A 10 4.674 4.578 -2.897 1.00 0.42 H new ATOM 164 N VAL A 11 2.124 3.858 -3.751 1.00 0.35 N ATOM 165 CA VAL A 11 1.027 4.168 -4.722 1.00 0.42 C ATOM 166 C VAL A 11 -0.272 3.470 -4.323 1.00 0.41 C ATOM 167 O VAL A 11 -1.321 4.087 -4.319 1.00 0.41 O ATOM 168 CB VAL A 11 1.521 3.693 -6.096 1.00 0.52 C ATOM 169 CG1 VAL A 11 2.790 4.458 -6.469 1.00 0.93 C ATOM 170 CG2 VAL A 11 1.832 2.198 -6.076 1.00 0.95 C ATOM 0 H VAL A 11 2.942 3.396 -4.149 1.00 0.35 H new ATOM 0 HA VAL A 11 0.803 5.235 -4.738 1.00 0.42 H new ATOM 0 HB VAL A 11 0.735 3.879 -6.828 1.00 0.52 H new ATOM 0 HG11 VAL A 11 3.143 4.123 -7.444 1.00 0.93 H new ATOM 0 HG12 VAL A 11 2.573 5.525 -6.509 1.00 0.93 H new ATOM 0 HG13 VAL A 11 3.560 4.272 -5.720 1.00 0.93 H new ATOM 0 HG21 VAL A 11 2.180 1.886 -7.061 1.00 0.95 H new ATOM 0 HG22 VAL A 11 2.607 1.998 -5.337 1.00 0.95 H new ATOM 0 HG23 VAL A 11 0.931 1.642 -5.817 1.00 0.95 H new ATOM 180 N GLN A 12 -0.226 2.210 -3.964 1.00 0.41 N ATOM 181 CA GLN A 12 -1.490 1.522 -3.545 1.00 0.43 C ATOM 182 C GLN A 12 -2.078 2.226 -2.315 1.00 0.39 C ATOM 183 O GLN A 12 -3.255 2.522 -2.269 1.00 0.41 O ATOM 184 CB GLN A 12 -1.093 0.081 -3.228 1.00 0.49 C ATOM 185 CG GLN A 12 -0.784 -0.653 -4.535 1.00 0.95 C ATOM 186 CD GLN A 12 -2.065 -0.773 -5.366 1.00 1.11 C ATOM 187 OE1 GLN A 12 -2.078 -0.446 -6.536 1.00 1.61 O ATOM 188 NE2 GLN A 12 -3.152 -1.229 -4.805 1.00 1.84 N ATOM 0 H GLN A 12 0.616 1.635 -3.942 1.00 0.41 H new ATOM 0 HA GLN A 12 -2.255 1.549 -4.321 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -0.221 0.066 -2.574 1.00 0.49 H new ATOM 0 HB3 GLN A 12 -1.900 -0.423 -2.696 1.00 0.49 H new ATOM 0 HG2 GLN A 12 -0.022 -0.113 -5.097 1.00 0.95 H new ATOM 0 HG3 GLN A 12 -0.381 -1.643 -4.322 1.00 0.95 H new ATOM 0 HE21 GLN A 12 -3.142 -1.504 -3.823 1.00 1.84 H new ATOM 0 HE22 GLN A 12 -4.011 -1.310 -5.349 1.00 1.84 H new ATOM 197 N GLY A 13 -1.258 2.459 -1.309 1.00 0.36 N ATOM 198 CA GLY A 13 -1.714 3.118 -0.030 1.00 0.36 C ATOM 199 C GLY A 13 -2.711 4.253 -0.336 1.00 0.34 C ATOM 200 O GLY A 13 -3.841 4.250 0.115 1.00 0.34 O ATOM 0 H GLY A 13 -0.268 2.214 -1.320 1.00 0.36 H new ATOM 0 HA2 GLY A 13 -2.183 2.379 0.620 1.00 0.36 H new ATOM 0 HA3 GLY A 13 -0.854 3.516 0.508 1.00 0.36 H new ATOM 204 N ASP A 14 -2.279 5.216 -1.108 1.00 0.35 N ATOM 205 CA ASP A 14 -3.162 6.367 -1.475 1.00 0.36 C ATOM 206 C ASP A 14 -4.366 5.896 -2.296 1.00 0.33 C ATOM 207 O ASP A 14 -5.453 6.427 -2.165 1.00 0.34 O ATOM 208 CB ASP A 14 -2.281 7.301 -2.310 1.00 0.42 C ATOM 209 CG ASP A 14 -1.303 8.045 -1.397 1.00 0.48 C ATOM 210 OD1 ASP A 14 -1.655 8.288 -0.253 1.00 1.12 O ATOM 211 OD2 ASP A 14 -0.222 8.367 -1.859 1.00 1.00 O ATOM 0 H ASP A 14 -1.340 5.256 -1.505 1.00 0.35 H new ATOM 0 HA ASP A 14 -3.563 6.861 -0.590 1.00 0.36 H new ATOM 0 HB2 ASP A 14 -1.731 6.727 -3.056 1.00 0.42 H new ATOM 0 HB3 ASP A 14 -2.902 8.015 -2.851 1.00 0.42 H new ATOM 216 N VAL A 15 -4.183 4.916 -3.152 1.00 0.34 N ATOM 217 CA VAL A 15 -5.327 4.435 -3.991 1.00 0.35 C ATOM 218 C VAL A 15 -6.452 3.928 -3.083 1.00 0.33 C ATOM 219 O VAL A 15 -7.617 4.180 -3.331 1.00 0.32 O ATOM 220 CB VAL A 15 -4.758 3.293 -4.845 1.00 0.40 C ATOM 221 CG1 VAL A 15 -5.866 2.686 -5.713 1.00 0.45 C ATOM 222 CG2 VAL A 15 -3.645 3.834 -5.748 1.00 0.46 C ATOM 0 H VAL A 15 -3.298 4.433 -3.304 1.00 0.34 H new ATOM 0 HA VAL A 15 -5.746 5.224 -4.616 1.00 0.35 H new ATOM 0 HB VAL A 15 -4.355 2.523 -4.187 1.00 0.40 H new ATOM 0 HG11 VAL A 15 -5.454 1.877 -6.316 1.00 0.45 H new ATOM 0 HG12 VAL A 15 -6.657 2.295 -5.073 1.00 0.45 H new ATOM 0 HG13 VAL A 15 -6.276 3.454 -6.369 1.00 0.45 H new ATOM 0 HG21 VAL A 15 -3.242 3.023 -6.354 1.00 0.46 H new ATOM 0 HG22 VAL A 15 -4.050 4.608 -6.401 1.00 0.46 H new ATOM 0 HG23 VAL A 15 -2.851 4.257 -5.133 1.00 0.46 H new ATOM 232 N VAL A 16 -6.114 3.232 -2.024 1.00 0.34 N ATOM 233 CA VAL A 16 -7.172 2.732 -1.090 1.00 0.35 C ATOM 234 C VAL A 16 -7.950 3.931 -0.516 1.00 0.33 C ATOM 235 O VAL A 16 -9.166 3.962 -0.534 1.00 0.33 O ATOM 236 CB VAL A 16 -6.405 1.980 0.015 1.00 0.41 C ATOM 237 CG1 VAL A 16 -7.352 1.592 1.158 1.00 0.70 C ATOM 238 CG2 VAL A 16 -5.779 0.711 -0.573 1.00 0.60 C ATOM 0 H VAL A 16 -5.157 2.990 -1.767 1.00 0.34 H new ATOM 0 HA VAL A 16 -7.900 2.082 -1.575 1.00 0.35 H new ATOM 0 HB VAL A 16 -5.626 2.634 0.407 1.00 0.41 H new ATOM 0 HG11 VAL A 16 -6.793 1.062 1.929 1.00 0.70 H new ATOM 0 HG12 VAL A 16 -7.795 2.492 1.585 1.00 0.70 H new ATOM 0 HG13 VAL A 16 -8.141 0.946 0.773 1.00 0.70 H new ATOM 0 HG21 VAL A 16 -5.236 0.178 0.207 1.00 0.60 H new ATOM 0 HG22 VAL A 16 -6.564 0.069 -0.972 1.00 0.60 H new ATOM 0 HG23 VAL A 16 -5.091 0.982 -1.373 1.00 0.60 H new ATOM 248 N ARG A 17 -7.244 4.914 -0.011 1.00 0.34 N ATOM 249 CA ARG A 17 -7.918 6.122 0.566 1.00 0.36 C ATOM 250 C ARG A 17 -8.724 6.872 -0.502 1.00 0.32 C ATOM 251 O ARG A 17 -9.827 7.321 -0.256 1.00 0.33 O ATOM 252 CB ARG A 17 -6.782 7.007 1.088 1.00 0.41 C ATOM 253 CG ARG A 17 -7.372 8.206 1.836 1.00 1.01 C ATOM 254 CD ARG A 17 -6.238 9.092 2.358 1.00 1.36 C ATOM 255 NE ARG A 17 -6.915 10.200 3.088 1.00 1.99 N ATOM 256 CZ ARG A 17 -6.310 10.790 4.083 1.00 2.51 C ATOM 257 NH1 ARG A 17 -5.147 11.353 3.898 1.00 3.15 N ATOM 258 NH2 ARG A 17 -6.866 10.816 5.263 1.00 2.93 N ATOM 0 H ARG A 17 -6.225 4.932 0.027 1.00 0.34 H new ATOM 0 HA ARG A 17 -8.623 5.846 1.350 1.00 0.36 H new ATOM 0 HB2 ARG A 17 -6.135 6.433 1.752 1.00 0.41 H new ATOM 0 HB3 ARG A 17 -6.164 7.350 0.259 1.00 0.41 H new ATOM 0 HG2 ARG A 17 -8.019 8.779 1.172 1.00 1.01 H new ATOM 0 HG3 ARG A 17 -7.990 7.862 2.665 1.00 1.01 H new ATOM 0 HD2 ARG A 17 -5.573 8.534 3.017 1.00 1.36 H new ATOM 0 HD3 ARG A 17 -5.628 9.474 1.540 1.00 1.36 H new ATOM 0 HE ARG A 17 -7.850 10.497 2.811 1.00 1.99 H new ATOM 0 HH11 ARG A 17 -4.711 11.332 2.976 1.00 3.15 H new ATOM 0 HH12 ARG A 17 -4.674 11.814 4.675 1.00 3.15 H new ATOM 0 HH21 ARG A 17 -7.774 10.375 5.409 1.00 2.93 H new ATOM 0 HH22 ARG A 17 -6.392 11.277 6.040 1.00 2.93 H new ATOM 272 N GLU A 18 -8.166 7.030 -1.676 1.00 0.32 N ATOM 273 CA GLU A 18 -8.881 7.776 -2.763 1.00 0.33 C ATOM 274 C GLU A 18 -10.206 7.098 -3.102 1.00 0.30 C ATOM 275 O GLU A 18 -11.224 7.744 -3.263 1.00 0.35 O ATOM 276 CB GLU A 18 -7.943 7.718 -3.968 1.00 0.39 C ATOM 277 CG GLU A 18 -8.491 8.612 -5.087 1.00 1.06 C ATOM 278 CD GLU A 18 -7.452 8.771 -6.208 1.00 1.56 C ATOM 279 OE1 GLU A 18 -6.354 8.252 -6.067 1.00 2.23 O ATOM 280 OE2 GLU A 18 -7.776 9.412 -7.195 1.00 2.12 O ATOM 0 H GLU A 18 -7.245 6.675 -1.931 1.00 0.32 H new ATOM 0 HA GLU A 18 -9.113 8.798 -2.465 1.00 0.33 H new ATOM 0 HB2 GLU A 18 -6.944 8.048 -3.681 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -7.851 6.691 -4.321 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -9.406 8.179 -5.491 1.00 1.06 H new ATOM 0 HG3 GLU A 18 -8.752 9.590 -4.684 1.00 1.06 H new ATOM 287 N LEU A 19 -10.190 5.802 -3.219 1.00 0.28 N ATOM 288 CA LEU A 19 -11.442 5.057 -3.559 1.00 0.32 C ATOM 289 C LEU A 19 -12.521 5.290 -2.499 1.00 0.36 C ATOM 290 O LEU A 19 -13.687 5.445 -2.811 1.00 0.42 O ATOM 291 CB LEU A 19 -11.025 3.592 -3.587 1.00 0.34 C ATOM 292 CG LEU A 19 -10.131 3.349 -4.803 1.00 0.43 C ATOM 293 CD1 LEU A 19 -9.541 1.940 -4.738 1.00 1.02 C ATOM 294 CD2 LEU A 19 -10.960 3.500 -6.081 1.00 0.69 C ATOM 0 H LEU A 19 -9.362 5.219 -3.094 1.00 0.28 H new ATOM 0 HA LEU A 19 -11.869 5.385 -4.507 1.00 0.32 H new ATOM 0 HB2 LEU A 19 -10.492 3.335 -2.671 1.00 0.34 H new ATOM 0 HB3 LEU A 19 -11.906 2.951 -3.634 1.00 0.34 H new ATOM 0 HG LEU A 19 -9.319 4.077 -4.806 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -8.905 1.772 -5.607 1.00 1.02 H new ATOM 0 HD12 LEU A 19 -8.949 1.835 -3.829 1.00 1.02 H new ATOM 0 HD13 LEU A 19 -10.348 1.207 -4.732 1.00 1.02 H new ATOM 0 HD21 LEU A 19 -10.324 3.327 -6.950 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -11.773 2.773 -6.076 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -11.374 4.507 -6.129 1.00 0.69 H new ATOM 306 N LYS A 20 -12.137 5.315 -1.253 1.00 0.39 N ATOM 307 CA LYS A 20 -13.125 5.536 -0.159 1.00 0.51 C ATOM 308 C LYS A 20 -13.694 6.943 -0.269 1.00 0.57 C ATOM 309 O LYS A 20 -14.879 7.163 -0.097 1.00 0.67 O ATOM 310 CB LYS A 20 -12.341 5.359 1.142 1.00 0.59 C ATOM 311 CG LYS A 20 -13.312 5.120 2.298 1.00 0.84 C ATOM 312 CD LYS A 20 -14.042 3.791 2.078 1.00 1.09 C ATOM 313 CE LYS A 20 -14.584 3.277 3.413 1.00 1.44 C ATOM 314 NZ LYS A 20 -15.913 2.686 3.091 1.00 2.08 N ATOM 0 H LYS A 20 -11.173 5.191 -0.943 1.00 0.39 H new ATOM 0 HA LYS A 20 -13.965 4.843 -0.206 1.00 0.51 H new ATOM 0 HB2 LYS A 20 -11.653 4.518 1.052 1.00 0.59 H new ATOM 0 HB3 LYS A 20 -11.738 6.245 1.338 1.00 0.59 H new ATOM 0 HG2 LYS A 20 -12.771 5.099 3.244 1.00 0.84 H new ATOM 0 HG3 LYS A 20 -14.031 5.937 2.360 1.00 0.84 H new ATOM 0 HD2 LYS A 20 -14.859 3.926 1.370 1.00 1.09 H new ATOM 0 HD3 LYS A 20 -13.362 3.058 1.644 1.00 1.09 H new ATOM 0 HE2 LYS A 20 -13.917 2.533 3.849 1.00 1.44 H new ATOM 0 HE3 LYS A 20 -14.677 4.085 4.138 1.00 1.44 H new ATOM 0 HZ1 LYS A 20 -16.346 2.312 3.959 1.00 2.08 H new ATOM 0 HZ2 LYS A 20 -16.529 3.418 2.684 1.00 2.08 H new ATOM 0 HZ3 LYS A 20 -15.793 1.914 2.404 1.00 2.08 H new ATOM 328 N ALA A 21 -12.854 7.895 -0.586 1.00 0.55 N ATOM 329 CA ALA A 21 -13.335 9.299 -0.748 1.00 0.67 C ATOM 330 C ALA A 21 -14.373 9.339 -1.870 1.00 0.69 C ATOM 331 O ALA A 21 -15.258 10.174 -1.883 1.00 0.81 O ATOM 332 CB ALA A 21 -12.099 10.117 -1.124 1.00 0.67 C ATOM 0 H ALA A 21 -11.855 7.760 -0.740 1.00 0.55 H new ATOM 0 HA ALA A 21 -13.803 9.692 0.155 1.00 0.67 H new ATOM 0 HB1 ALA A 21 -12.381 11.161 -1.259 1.00 0.67 H new ATOM 0 HB2 ALA A 21 -11.357 10.041 -0.329 1.00 0.67 H new ATOM 0 HB3 ALA A 21 -11.677 9.733 -2.053 1.00 0.67 H new ATOM 338 N LYS A 22 -14.278 8.418 -2.803 1.00 0.62 N ATOM 339 CA LYS A 22 -15.270 8.377 -3.916 1.00 0.71 C ATOM 340 C LYS A 22 -16.511 7.564 -3.503 1.00 0.74 C ATOM 341 O LYS A 22 -17.353 7.264 -4.325 1.00 0.81 O ATOM 342 CB LYS A 22 -14.541 7.712 -5.087 1.00 0.73 C ATOM 343 CG LYS A 22 -13.400 8.621 -5.550 1.00 1.07 C ATOM 344 CD LYS A 22 -12.658 7.973 -6.722 1.00 1.07 C ATOM 345 CE LYS A 22 -11.520 8.896 -7.172 1.00 1.91 C ATOM 346 NZ LYS A 22 -10.761 8.112 -8.187 1.00 2.11 N ATOM 0 H LYS A 22 -13.557 7.697 -2.838 1.00 0.62 H new ATOM 0 HA LYS A 22 -15.627 9.372 -4.182 1.00 0.71 H new ATOM 0 HB2 LYS A 22 -14.149 6.742 -4.783 1.00 0.73 H new ATOM 0 HB3 LYS A 22 -15.235 7.532 -5.908 1.00 0.73 H new ATOM 0 HG2 LYS A 22 -13.796 9.591 -5.851 1.00 1.07 H new ATOM 0 HG3 LYS A 22 -12.709 8.800 -4.726 1.00 1.07 H new ATOM 0 HD2 LYS A 22 -12.259 7.003 -6.424 1.00 1.07 H new ATOM 0 HD3 LYS A 22 -13.345 7.794 -7.549 1.00 1.07 H new ATOM 0 HE2 LYS A 22 -11.908 9.821 -7.598 1.00 1.91 H new ATOM 0 HE3 LYS A 22 -10.883 9.175 -6.332 1.00 1.91 H new ATOM 0 HZ1 LYS A 22 -9.965 8.681 -8.541 1.00 2.11 H new ATOM 0 HZ2 LYS A 22 -10.397 7.241 -7.751 1.00 2.11 H new ATOM 0 HZ3 LYS A 22 -11.390 7.867 -8.978 1.00 2.11 H new ATOM 360 N LYS A 23 -16.622 7.195 -2.236 1.00 0.72 N ATOM 361 CA LYS A 23 -17.802 6.398 -1.755 1.00 0.79 C ATOM 362 C LYS A 23 -17.912 5.074 -2.510 1.00 0.77 C ATOM 363 O LYS A 23 -18.958 4.452 -2.537 1.00 0.85 O ATOM 364 CB LYS A 23 -19.036 7.260 -2.007 1.00 0.91 C ATOM 365 CG LYS A 23 -19.005 8.483 -1.088 1.00 0.97 C ATOM 366 CD LYS A 23 -20.243 9.345 -1.343 1.00 1.26 C ATOM 367 CE LYS A 23 -20.214 10.568 -0.425 1.00 1.53 C ATOM 368 NZ LYS A 23 -21.135 11.548 -1.063 1.00 2.28 N ATOM 0 H LYS A 23 -15.937 7.417 -1.513 1.00 0.72 H new ATOM 0 HA LYS A 23 -17.699 6.151 -0.698 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -19.064 7.577 -3.050 1.00 0.91 H new ATOM 0 HB3 LYS A 23 -19.941 6.679 -1.826 1.00 0.91 H new ATOM 0 HG2 LYS A 23 -18.978 8.167 -0.045 1.00 0.97 H new ATOM 0 HG3 LYS A 23 -18.101 9.064 -1.269 1.00 0.97 H new ATOM 0 HD2 LYS A 23 -20.270 9.661 -2.386 1.00 1.26 H new ATOM 0 HD3 LYS A 23 -21.147 8.763 -1.162 1.00 1.26 H new ATOM 0 HE2 LYS A 23 -20.544 10.314 0.582 1.00 1.53 H new ATOM 0 HE3 LYS A 23 -19.206 10.973 -0.338 1.00 1.53 H new ATOM 0 HZ1 LYS A 23 -21.169 12.416 -0.491 1.00 2.28 H new ATOM 0 HZ2 LYS A 23 -20.792 11.776 -2.018 1.00 2.28 H new ATOM 0 HZ3 LYS A 23 -22.089 11.138 -1.127 1.00 2.28 H new ATOM 382 N ALA A 24 -16.842 4.637 -3.114 1.00 0.68 N ATOM 383 CA ALA A 24 -16.871 3.343 -3.865 1.00 0.70 C ATOM 384 C ALA A 24 -17.266 2.200 -2.915 1.00 0.71 C ATOM 385 O ALA A 24 -17.286 2.389 -1.714 1.00 0.71 O ATOM 386 CB ALA A 24 -15.443 3.144 -4.379 1.00 0.62 C ATOM 0 H ALA A 24 -15.944 5.120 -3.122 1.00 0.68 H new ATOM 0 HA ALA A 24 -17.594 3.352 -4.680 1.00 0.70 H new ATOM 0 HB1 ALA A 24 -15.385 2.212 -4.942 1.00 0.62 H new ATOM 0 HB2 ALA A 24 -15.170 3.977 -5.027 1.00 0.62 H new ATOM 0 HB3 ALA A 24 -14.755 3.101 -3.535 1.00 0.62 H new ATOM 392 N PRO A 25 -17.579 1.051 -3.471 1.00 0.77 N ATOM 393 CA PRO A 25 -17.983 -0.098 -2.624 1.00 0.82 C ATOM 394 C PRO A 25 -16.765 -0.676 -1.908 1.00 0.71 C ATOM 395 O PRO A 25 -15.637 -0.427 -2.287 1.00 0.60 O ATOM 396 CB PRO A 25 -18.539 -1.108 -3.626 1.00 0.93 C ATOM 397 CG PRO A 25 -17.871 -0.778 -4.922 1.00 0.91 C ATOM 398 CD PRO A 25 -17.586 0.705 -4.904 1.00 0.84 C ATOM 0 HA PRO A 25 -18.703 0.172 -1.851 1.00 0.82 H new ATOM 0 HB2 PRO A 25 -18.320 -2.130 -3.318 1.00 0.93 H new ATOM 0 HB3 PRO A 25 -19.623 -1.026 -3.709 1.00 0.93 H new ATOM 0 HG2 PRO A 25 -16.948 -1.347 -5.037 1.00 0.91 H new ATOM 0 HG3 PRO A 25 -18.512 -1.038 -5.764 1.00 0.91 H new ATOM 0 HD2 PRO A 25 -16.629 0.933 -5.374 1.00 0.84 H new ATOM 0 HD3 PRO A 25 -18.349 1.264 -5.446 1.00 0.84 H new ATOM 406 N LYS A 26 -16.985 -1.473 -0.890 1.00 0.76 N ATOM 407 CA LYS A 26 -15.838 -2.105 -0.159 1.00 0.68 C ATOM 408 C LYS A 26 -14.946 -2.863 -1.156 1.00 0.60 C ATOM 409 O LYS A 26 -13.776 -3.090 -0.917 1.00 0.52 O ATOM 410 CB LYS A 26 -16.483 -3.070 0.837 1.00 0.82 C ATOM 411 CG LYS A 26 -17.248 -2.268 1.891 1.00 0.93 C ATOM 412 CD LYS A 26 -17.898 -3.222 2.895 1.00 1.22 C ATOM 413 CE LYS A 26 -18.676 -2.413 3.936 1.00 1.61 C ATOM 414 NZ LYS A 26 -20.088 -2.444 3.461 1.00 2.00 N ATOM 0 H LYS A 26 -17.909 -1.714 -0.533 1.00 0.76 H new ATOM 0 HA LYS A 26 -15.207 -1.374 0.346 1.00 0.68 H new ATOM 0 HB2 LYS A 26 -17.159 -3.749 0.318 1.00 0.82 H new ATOM 0 HB3 LYS A 26 -15.719 -3.684 1.314 1.00 0.82 H new ATOM 0 HG2 LYS A 26 -16.570 -1.588 2.407 1.00 0.93 H new ATOM 0 HG3 LYS A 26 -18.011 -1.654 1.412 1.00 0.93 H new ATOM 0 HD2 LYS A 26 -18.567 -3.910 2.379 1.00 1.22 H new ATOM 0 HD3 LYS A 26 -17.135 -3.827 3.385 1.00 1.22 H new ATOM 0 HE2 LYS A 26 -18.583 -2.852 4.929 1.00 1.61 H new ATOM 0 HE3 LYS A 26 -18.303 -1.391 4.003 1.00 1.61 H new ATOM 0 HZ1 LYS A 26 -20.688 -1.910 4.122 1.00 2.00 H new ATOM 0 HZ2 LYS A 26 -20.146 -2.014 2.516 1.00 2.00 H new ATOM 0 HZ3 LYS A 26 -20.417 -3.430 3.414 1.00 2.00 H new ATOM 428 N GLU A 27 -15.508 -3.249 -2.276 1.00 0.66 N ATOM 429 CA GLU A 27 -14.732 -3.989 -3.317 1.00 0.65 C ATOM 430 C GLU A 27 -13.505 -3.176 -3.747 1.00 0.56 C ATOM 431 O GLU A 27 -12.431 -3.715 -3.944 1.00 0.55 O ATOM 432 CB GLU A 27 -15.719 -4.117 -4.486 1.00 0.78 C ATOM 433 CG GLU A 27 -15.074 -4.869 -5.649 1.00 1.25 C ATOM 434 CD GLU A 27 -16.079 -5.036 -6.801 1.00 1.61 C ATOM 435 OE1 GLU A 27 -17.206 -4.579 -6.666 1.00 2.08 O ATOM 436 OE2 GLU A 27 -15.703 -5.626 -7.800 1.00 2.22 O ATOM 0 H GLU A 27 -16.485 -3.080 -2.515 1.00 0.66 H new ATOM 0 HA GLU A 27 -14.362 -4.952 -2.964 1.00 0.65 H new ATOM 0 HB2 GLU A 27 -16.615 -4.643 -4.157 1.00 0.78 H new ATOM 0 HB3 GLU A 27 -16.033 -3.126 -4.815 1.00 0.78 H new ATOM 0 HG2 GLU A 27 -14.196 -4.326 -5.999 1.00 1.25 H new ATOM 0 HG3 GLU A 27 -14.731 -5.847 -5.312 1.00 1.25 H new ATOM 443 N ASP A 28 -13.660 -1.885 -3.893 1.00 0.53 N ATOM 444 CA ASP A 28 -12.507 -1.028 -4.309 1.00 0.49 C ATOM 445 C ASP A 28 -11.507 -0.858 -3.162 1.00 0.39 C ATOM 446 O ASP A 28 -10.308 -0.905 -3.363 1.00 0.36 O ATOM 447 CB ASP A 28 -13.132 0.322 -4.678 1.00 0.52 C ATOM 448 CG ASP A 28 -13.803 0.229 -6.057 1.00 0.68 C ATOM 449 OD1 ASP A 28 -13.483 -0.688 -6.799 1.00 1.46 O ATOM 450 OD2 ASP A 28 -14.624 1.081 -6.350 1.00 1.05 O ATOM 0 H ASP A 28 -14.537 -1.386 -3.742 1.00 0.53 H new ATOM 0 HA ASP A 28 -11.953 -1.469 -5.138 1.00 0.49 H new ATOM 0 HB2 ASP A 28 -13.866 0.610 -3.926 1.00 0.52 H new ATOM 0 HB3 ASP A 28 -12.365 1.097 -4.689 1.00 0.52 H new ATOM 455 N VAL A 29 -11.992 -0.647 -1.967 1.00 0.37 N ATOM 456 CA VAL A 29 -11.072 -0.456 -0.803 1.00 0.32 C ATOM 457 C VAL A 29 -10.360 -1.769 -0.444 1.00 0.29 C ATOM 458 O VAL A 29 -9.148 -1.820 -0.350 1.00 0.27 O ATOM 459 CB VAL A 29 -11.974 0.008 0.348 1.00 0.38 C ATOM 460 CG1 VAL A 29 -11.132 0.238 1.606 1.00 0.57 C ATOM 461 CG2 VAL A 29 -12.670 1.319 -0.039 1.00 0.65 C ATOM 0 H VAL A 29 -12.986 -0.598 -1.745 1.00 0.37 H new ATOM 0 HA VAL A 29 -10.286 0.267 -1.022 1.00 0.32 H new ATOM 0 HB VAL A 29 -12.722 -0.760 0.546 1.00 0.38 H new ATOM 0 HG11 VAL A 29 -11.777 0.567 2.420 1.00 0.57 H new ATOM 0 HG12 VAL A 29 -10.638 -0.692 1.888 1.00 0.57 H new ATOM 0 HG13 VAL A 29 -10.381 1.002 1.406 1.00 0.57 H new ATOM 0 HG21 VAL A 29 -13.310 1.647 0.780 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -11.920 2.083 -0.241 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -13.275 1.160 -0.931 1.00 0.65 H new ATOM 471 N ASP A 30 -11.107 -2.821 -0.221 1.00 0.34 N ATOM 472 CA ASP A 30 -10.482 -4.129 0.157 1.00 0.37 C ATOM 473 C ASP A 30 -9.523 -4.645 -0.925 1.00 0.34 C ATOM 474 O ASP A 30 -8.468 -5.171 -0.621 1.00 0.34 O ATOM 475 CB ASP A 30 -11.653 -5.099 0.342 1.00 0.45 C ATOM 476 CG ASP A 30 -12.449 -4.729 1.602 1.00 0.51 C ATOM 477 OD1 ASP A 30 -11.917 -4.013 2.437 1.00 1.02 O ATOM 478 OD2 ASP A 30 -13.581 -5.171 1.710 1.00 1.33 O ATOM 0 H ASP A 30 -12.125 -2.832 -0.284 1.00 0.34 H new ATOM 0 HA ASP A 30 -9.881 -4.025 1.060 1.00 0.37 H new ATOM 0 HB2 ASP A 30 -12.304 -5.067 -0.532 1.00 0.45 H new ATOM 0 HB3 ASP A 30 -11.280 -6.120 0.424 1.00 0.45 H new ATOM 483 N ALA A 31 -9.883 -4.519 -2.178 1.00 0.36 N ATOM 484 CA ALA A 31 -8.992 -5.025 -3.270 1.00 0.38 C ATOM 485 C ALA A 31 -7.640 -4.315 -3.243 1.00 0.33 C ATOM 486 O ALA A 31 -6.599 -4.945 -3.275 1.00 0.36 O ATOM 487 CB ALA A 31 -9.729 -4.721 -4.576 1.00 0.46 C ATOM 0 H ALA A 31 -10.753 -4.089 -2.493 1.00 0.36 H new ATOM 0 HA ALA A 31 -8.788 -6.090 -3.157 1.00 0.38 H new ATOM 0 HB1 ALA A 31 -9.131 -5.066 -5.420 1.00 0.46 H new ATOM 0 HB2 ALA A 31 -10.691 -5.234 -4.579 1.00 0.46 H new ATOM 0 HB3 ALA A 31 -9.890 -3.646 -4.661 1.00 0.46 H new ATOM 493 N ALA A 32 -7.650 -3.010 -3.192 1.00 0.32 N ATOM 494 CA ALA A 32 -6.360 -2.254 -3.173 1.00 0.34 C ATOM 495 C ALA A 32 -5.604 -2.533 -1.874 1.00 0.31 C ATOM 496 O ALA A 32 -4.402 -2.725 -1.885 1.00 0.36 O ATOM 497 CB ALA A 32 -6.749 -0.778 -3.275 1.00 0.39 C ATOM 0 H ALA A 32 -8.492 -2.435 -3.163 1.00 0.32 H new ATOM 0 HA ALA A 32 -5.700 -2.547 -3.990 1.00 0.34 H new ATOM 0 HB1 ALA A 32 -5.849 -0.163 -3.267 1.00 0.39 H new ATOM 0 HB2 ALA A 32 -7.295 -0.609 -4.203 1.00 0.39 H new ATOM 0 HB3 ALA A 32 -7.380 -0.509 -2.428 1.00 0.39 H new ATOM 503 N VAL A 33 -6.295 -2.578 -0.758 1.00 0.26 N ATOM 504 CA VAL A 33 -5.599 -2.872 0.527 1.00 0.29 C ATOM 505 C VAL A 33 -5.086 -4.318 0.470 1.00 0.31 C ATOM 506 O VAL A 33 -3.981 -4.606 0.891 1.00 0.35 O ATOM 507 CB VAL A 33 -6.641 -2.592 1.647 1.00 0.31 C ATOM 508 CG1 VAL A 33 -7.351 -3.862 2.152 1.00 0.55 C ATOM 509 CG2 VAL A 33 -5.930 -1.922 2.826 1.00 0.57 C ATOM 0 H VAL A 33 -7.301 -2.425 -0.686 1.00 0.26 H new ATOM 0 HA VAL A 33 -4.722 -2.255 0.723 1.00 0.29 H new ATOM 0 HB VAL A 33 -7.407 -1.947 1.217 1.00 0.31 H new ATOM 0 HG11 VAL A 33 -8.064 -3.595 2.932 1.00 0.55 H new ATOM 0 HG12 VAL A 33 -7.879 -4.337 1.325 1.00 0.55 H new ATOM 0 HG13 VAL A 33 -6.613 -4.555 2.557 1.00 0.55 H new ATOM 0 HG21 VAL A 33 -6.651 -1.720 3.619 1.00 0.57 H new ATOM 0 HG22 VAL A 33 -5.150 -2.583 3.204 1.00 0.57 H new ATOM 0 HG23 VAL A 33 -5.482 -0.985 2.496 1.00 0.57 H new ATOM 519 N LYS A 34 -5.863 -5.223 -0.098 1.00 0.30 N ATOM 520 CA LYS A 34 -5.384 -6.633 -0.234 1.00 0.34 C ATOM 521 C LYS A 34 -4.112 -6.625 -1.083 1.00 0.35 C ATOM 522 O LYS A 34 -3.130 -7.269 -0.772 1.00 0.38 O ATOM 523 CB LYS A 34 -6.503 -7.397 -0.949 1.00 0.35 C ATOM 524 CG LYS A 34 -6.147 -8.886 -0.981 1.00 1.04 C ATOM 525 CD LYS A 34 -7.249 -9.675 -1.692 1.00 1.51 C ATOM 526 CE LYS A 34 -6.854 -11.154 -1.751 1.00 2.23 C ATOM 527 NZ LYS A 34 -6.132 -11.309 -3.047 1.00 2.82 N ATOM 0 H LYS A 34 -6.797 -5.042 -0.467 1.00 0.30 H new ATOM 0 HA LYS A 34 -5.158 -7.097 0.726 1.00 0.34 H new ATOM 0 HB2 LYS A 34 -7.451 -7.247 -0.432 1.00 0.35 H new ATOM 0 HB3 LYS A 34 -6.629 -7.018 -1.963 1.00 0.35 H new ATOM 0 HG2 LYS A 34 -5.197 -9.030 -1.495 1.00 1.04 H new ATOM 0 HG3 LYS A 34 -6.019 -9.259 0.035 1.00 1.04 H new ATOM 0 HD2 LYS A 34 -8.194 -9.560 -1.162 1.00 1.51 H new ATOM 0 HD3 LYS A 34 -7.399 -9.286 -2.699 1.00 1.51 H new ATOM 0 HE2 LYS A 34 -6.217 -11.426 -0.909 1.00 2.23 H new ATOM 0 HE3 LYS A 34 -7.732 -11.799 -1.708 1.00 2.23 H new ATOM 0 HZ1 LYS A 34 -5.829 -12.298 -3.160 1.00 2.82 H new ATOM 0 HZ2 LYS A 34 -6.765 -11.049 -3.830 1.00 2.82 H new ATOM 0 HZ3 LYS A 34 -5.298 -10.688 -3.056 1.00 2.82 H new ATOM 541 N GLN A 35 -4.137 -5.864 -2.149 1.00 0.36 N ATOM 542 CA GLN A 35 -2.941 -5.757 -3.034 1.00 0.40 C ATOM 543 C GLN A 35 -1.816 -5.078 -2.252 1.00 0.41 C ATOM 544 O GLN A 35 -0.686 -5.520 -2.247 1.00 0.40 O ATOM 545 CB GLN A 35 -3.391 -4.874 -4.205 1.00 0.47 C ATOM 546 CG GLN A 35 -2.500 -5.135 -5.422 1.00 0.56 C ATOM 547 CD GLN A 35 -3.089 -4.428 -6.644 1.00 1.04 C ATOM 548 OE1 GLN A 35 -3.535 -3.302 -6.553 1.00 1.73 O ATOM 549 NE2 GLN A 35 -3.114 -5.047 -7.794 1.00 1.71 N ATOM 0 H GLN A 35 -4.941 -5.310 -2.444 1.00 0.36 H new ATOM 0 HA GLN A 35 -2.575 -6.723 -3.382 1.00 0.40 H new ATOM 0 HB2 GLN A 35 -4.431 -5.084 -4.452 1.00 0.47 H new ATOM 0 HB3 GLN A 35 -3.337 -3.823 -3.922 1.00 0.47 H new ATOM 0 HG2 GLN A 35 -1.490 -4.774 -5.231 1.00 0.56 H new ATOM 0 HG3 GLN A 35 -2.425 -6.206 -5.609 1.00 0.56 H new ATOM 0 HE21 GLN A 35 -2.740 -5.993 -7.872 1.00 1.71 H new ATOM 0 HE22 GLN A 35 -3.508 -4.585 -8.614 1.00 1.71 H new ATOM 558 N LEU A 36 -2.145 -4.009 -1.572 1.00 0.47 N ATOM 559 CA LEU A 36 -1.132 -3.273 -0.752 1.00 0.55 C ATOM 560 C LEU A 36 -0.549 -4.210 0.316 1.00 0.52 C ATOM 561 O LEU A 36 0.641 -4.193 0.575 1.00 0.53 O ATOM 562 CB LEU A 36 -1.916 -2.084 -0.151 1.00 0.72 C ATOM 563 CG LEU A 36 -1.247 -1.530 1.118 1.00 0.59 C ATOM 564 CD1 LEU A 36 0.183 -1.072 0.810 1.00 1.53 C ATOM 565 CD2 LEU A 36 -2.060 -0.343 1.647 1.00 1.26 C ATOM 0 H LEU A 36 -3.083 -3.609 -1.549 1.00 0.47 H new ATOM 0 HA LEU A 36 -0.274 -2.918 -1.324 1.00 0.55 H new ATOM 0 HB2 LEU A 36 -1.995 -1.290 -0.894 1.00 0.72 H new ATOM 0 HB3 LEU A 36 -2.931 -2.402 0.085 1.00 0.72 H new ATOM 0 HG LEU A 36 -1.211 -2.318 1.871 1.00 0.59 H new ATOM 0 HD11 LEU A 36 0.644 -0.682 1.718 1.00 1.53 H new ATOM 0 HD12 LEU A 36 0.764 -1.917 0.442 1.00 1.53 H new ATOM 0 HD13 LEU A 36 0.159 -0.290 0.051 1.00 1.53 H new ATOM 0 HD21 LEU A 36 -1.586 0.050 2.547 1.00 1.26 H new ATOM 0 HD22 LEU A 36 -2.101 0.438 0.887 1.00 1.26 H new ATOM 0 HD23 LEU A 36 -3.072 -0.672 1.884 1.00 1.26 H new ATOM 577 N LEU A 37 -1.369 -5.037 0.923 1.00 0.51 N ATOM 578 CA LEU A 37 -0.843 -5.982 1.958 1.00 0.53 C ATOM 579 C LEU A 37 0.227 -6.879 1.334 1.00 0.47 C ATOM 580 O LEU A 37 1.250 -7.148 1.933 1.00 0.48 O ATOM 581 CB LEU A 37 -2.042 -6.802 2.420 1.00 0.59 C ATOM 582 CG LEU A 37 -2.794 -6.037 3.511 1.00 0.75 C ATOM 583 CD1 LEU A 37 -4.291 -6.330 3.406 1.00 1.36 C ATOM 584 CD2 LEU A 37 -2.289 -6.484 4.886 1.00 1.24 C ATOM 0 H LEU A 37 -2.372 -5.098 0.748 1.00 0.51 H new ATOM 0 HA LEU A 37 -0.381 -5.462 2.797 1.00 0.53 H new ATOM 0 HB2 LEU A 37 -2.705 -7.002 1.578 1.00 0.59 H new ATOM 0 HB3 LEU A 37 -1.710 -7.768 2.801 1.00 0.59 H new ATOM 0 HG LEU A 37 -2.622 -4.968 3.385 1.00 0.75 H new ATOM 0 HD11 LEU A 37 -4.824 -5.784 4.184 1.00 1.36 H new ATOM 0 HD12 LEU A 37 -4.655 -6.016 2.428 1.00 1.36 H new ATOM 0 HD13 LEU A 37 -4.462 -7.399 3.531 1.00 1.36 H new ATOM 0 HD21 LEU A 37 -2.824 -5.940 5.665 1.00 1.24 H new ATOM 0 HD22 LEU A 37 -2.461 -7.553 5.007 1.00 1.24 H new ATOM 0 HD23 LEU A 37 -1.222 -6.277 4.967 1.00 1.24 H new ATOM 596 N SER A 38 0.008 -7.317 0.117 1.00 0.41 N ATOM 597 CA SER A 38 1.028 -8.168 -0.568 1.00 0.39 C ATOM 598 C SER A 38 2.325 -7.374 -0.716 1.00 0.37 C ATOM 599 O SER A 38 3.408 -7.885 -0.505 1.00 0.37 O ATOM 600 CB SER A 38 0.443 -8.485 -1.944 1.00 0.42 C ATOM 601 OG SER A 38 1.362 -9.293 -2.668 1.00 1.31 O ATOM 0 H SER A 38 -0.831 -7.122 -0.429 1.00 0.41 H new ATOM 0 HA SER A 38 1.251 -9.078 -0.012 1.00 0.39 H new ATOM 0 HB2 SER A 38 -0.510 -9.004 -1.837 1.00 0.42 H new ATOM 0 HB3 SER A 38 0.244 -7.562 -2.489 1.00 0.42 H new ATOM 0 HG SER A 38 0.990 -9.500 -3.551 1.00 1.31 H new ATOM 607 N LEU A 39 2.213 -6.115 -1.066 1.00 0.39 N ATOM 608 CA LEU A 39 3.432 -5.264 -1.217 1.00 0.43 C ATOM 609 C LEU A 39 4.136 -5.166 0.137 1.00 0.44 C ATOM 610 O LEU A 39 5.320 -5.410 0.256 1.00 0.42 O ATOM 611 CB LEU A 39 2.920 -3.887 -1.663 1.00 0.54 C ATOM 612 CG LEU A 39 2.130 -4.001 -2.976 1.00 0.57 C ATOM 613 CD1 LEU A 39 1.712 -2.604 -3.432 1.00 0.72 C ATOM 614 CD2 LEU A 39 2.994 -4.650 -4.065 1.00 0.61 C ATOM 0 H LEU A 39 1.329 -5.641 -1.253 1.00 0.39 H new ATOM 0 HA LEU A 39 4.144 -5.669 -1.936 1.00 0.43 H new ATOM 0 HB2 LEU A 39 2.285 -3.461 -0.886 1.00 0.54 H new ATOM 0 HB3 LEU A 39 3.761 -3.206 -1.797 1.00 0.54 H new ATOM 0 HG LEU A 39 1.249 -4.621 -2.807 1.00 0.57 H new ATOM 0 HD11 LEU A 39 1.151 -2.678 -4.364 1.00 0.72 H new ATOM 0 HD12 LEU A 39 1.087 -2.144 -2.667 1.00 0.72 H new ATOM 0 HD13 LEU A 39 2.600 -1.992 -3.591 1.00 0.72 H new ATOM 0 HD21 LEU A 39 2.420 -4.724 -4.989 1.00 0.61 H new ATOM 0 HD22 LEU A 39 3.881 -4.041 -4.237 1.00 0.61 H new ATOM 0 HD23 LEU A 39 3.295 -5.647 -3.744 1.00 0.61 H new ATOM 626 N LYS A 40 3.392 -4.838 1.162 1.00 0.55 N ATOM 627 CA LYS A 40 3.980 -4.751 2.537 1.00 0.65 C ATOM 628 C LYS A 40 4.554 -6.115 2.927 1.00 0.60 C ATOM 629 O LYS A 40 5.602 -6.214 3.536 1.00 0.64 O ATOM 630 CB LYS A 40 2.798 -4.403 3.446 1.00 0.85 C ATOM 631 CG LYS A 40 3.259 -4.279 4.898 1.00 1.33 C ATOM 632 CD LYS A 40 2.043 -3.997 5.782 1.00 1.42 C ATOM 633 CE LYS A 40 2.485 -3.853 7.239 1.00 2.23 C ATOM 634 NZ LYS A 40 1.217 -3.791 8.018 1.00 2.38 N ATOM 0 H LYS A 40 2.396 -4.625 1.107 1.00 0.55 H new ATOM 0 HA LYS A 40 4.783 -4.017 2.608 1.00 0.65 H new ATOM 0 HB2 LYS A 40 2.345 -3.467 3.121 1.00 0.85 H new ATOM 0 HB3 LYS A 40 2.031 -5.173 3.366 1.00 0.85 H new ATOM 0 HG2 LYS A 40 3.752 -5.198 5.217 1.00 1.33 H new ATOM 0 HG3 LYS A 40 3.989 -3.476 4.994 1.00 1.33 H new ATOM 0 HD2 LYS A 40 1.545 -3.085 5.452 1.00 1.42 H new ATOM 0 HD3 LYS A 40 1.319 -4.807 5.690 1.00 1.42 H new ATOM 0 HE2 LYS A 40 3.100 -4.697 7.551 1.00 2.23 H new ATOM 0 HE3 LYS A 40 3.082 -2.953 7.384 1.00 2.23 H new ATOM 0 HZ1 LYS A 40 1.436 -3.692 9.030 1.00 2.38 H new ATOM 0 HZ2 LYS A 40 0.656 -2.974 7.703 1.00 2.38 H new ATOM 0 HZ3 LYS A 40 0.673 -4.664 7.865 1.00 2.38 H new ATOM 648 N ALA A 41 3.853 -7.164 2.580 1.00 0.59 N ATOM 649 CA ALA A 41 4.322 -8.539 2.924 1.00 0.64 C ATOM 650 C ALA A 41 5.679 -8.823 2.279 1.00 0.59 C ATOM 651 O ALA A 41 6.567 -9.353 2.916 1.00 0.67 O ATOM 652 CB ALA A 41 3.252 -9.481 2.367 1.00 0.69 C ATOM 0 H ALA A 41 2.970 -7.126 2.070 1.00 0.59 H new ATOM 0 HA ALA A 41 4.455 -8.666 3.998 1.00 0.64 H new ATOM 0 HB1 ALA A 41 3.528 -10.513 2.582 1.00 0.69 H new ATOM 0 HB2 ALA A 41 2.292 -9.258 2.833 1.00 0.69 H new ATOM 0 HB3 ALA A 41 3.172 -9.344 1.289 1.00 0.69 H new ATOM 658 N GLU A 42 5.856 -8.471 1.025 1.00 0.52 N ATOM 659 CA GLU A 42 7.174 -8.729 0.359 1.00 0.59 C ATOM 660 C GLU A 42 8.283 -7.990 1.112 1.00 0.61 C ATOM 661 O GLU A 42 9.315 -8.550 1.431 1.00 0.73 O ATOM 662 CB GLU A 42 7.030 -8.173 -1.059 1.00 0.61 C ATOM 663 CG GLU A 42 6.069 -9.051 -1.862 1.00 0.68 C ATOM 664 CD GLU A 42 5.931 -8.489 -3.278 1.00 1.22 C ATOM 665 OE1 GLU A 42 5.250 -7.489 -3.433 1.00 1.79 O ATOM 666 OE2 GLU A 42 6.504 -9.070 -4.185 1.00 1.90 O ATOM 0 H GLU A 42 5.152 -8.021 0.440 1.00 0.52 H new ATOM 0 HA GLU A 42 7.433 -9.788 0.349 1.00 0.59 H new ATOM 0 HB2 GLU A 42 6.658 -7.149 -1.022 1.00 0.61 H new ATOM 0 HB3 GLU A 42 8.004 -8.141 -1.548 1.00 0.61 H new ATOM 0 HG2 GLU A 42 6.440 -10.075 -1.900 1.00 0.68 H new ATOM 0 HG3 GLU A 42 5.094 -9.083 -1.375 1.00 0.68 H new ATOM 673 N TYR A 43 8.056 -6.739 1.416 1.00 0.56 N ATOM 674 CA TYR A 43 9.072 -5.942 2.176 1.00 0.66 C ATOM 675 C TYR A 43 9.329 -6.605 3.536 1.00 0.73 C ATOM 676 O TYR A 43 10.448 -6.709 3.999 1.00 0.86 O ATOM 677 CB TYR A 43 8.424 -4.560 2.370 1.00 0.69 C ATOM 678 CG TYR A 43 9.395 -3.470 1.987 1.00 0.83 C ATOM 679 CD1 TYR A 43 10.684 -3.447 2.533 1.00 1.68 C ATOM 680 CD2 TYR A 43 9.001 -2.479 1.082 1.00 1.42 C ATOM 681 CE1 TYR A 43 11.577 -2.432 2.173 1.00 1.98 C ATOM 682 CE2 TYR A 43 9.893 -1.464 0.722 1.00 1.65 C ATOM 683 CZ TYR A 43 11.182 -1.440 1.267 1.00 1.59 C ATOM 684 OH TYR A 43 12.063 -0.440 0.910 1.00 2.03 O ATOM 0 H TYR A 43 7.207 -6.230 1.170 1.00 0.56 H new ATOM 0 HA TYR A 43 10.028 -5.875 1.658 1.00 0.66 H new ATOM 0 HB2 TYR A 43 7.523 -4.484 1.762 1.00 0.69 H new ATOM 0 HB3 TYR A 43 8.119 -4.436 3.409 1.00 0.69 H new ATOM 0 HD1 TYR A 43 10.989 -4.212 3.232 1.00 1.68 H new ATOM 0 HD2 TYR A 43 8.007 -2.498 0.661 1.00 1.42 H new ATOM 0 HE1 TYR A 43 12.571 -2.414 2.594 1.00 1.98 H new ATOM 0 HE2 TYR A 43 9.587 -0.699 0.024 1.00 1.65 H new ATOM 0 HH TYR A 43 11.630 0.165 0.272 1.00 2.03 H new ATOM 694 N LYS A 44 8.274 -7.033 4.170 1.00 0.73 N ATOM 695 CA LYS A 44 8.380 -7.684 5.515 1.00 0.89 C ATOM 696 C LYS A 44 9.235 -8.959 5.475 1.00 0.98 C ATOM 697 O LYS A 44 9.985 -9.235 6.393 1.00 1.13 O ATOM 698 CB LYS A 44 6.940 -8.033 5.889 1.00 0.95 C ATOM 699 CG LYS A 44 6.896 -8.586 7.311 1.00 1.37 C ATOM 700 CD LYS A 44 5.463 -8.997 7.647 1.00 1.45 C ATOM 701 CE LYS A 44 5.400 -9.499 9.092 1.00 2.00 C ATOM 702 NZ LYS A 44 5.588 -8.284 9.939 1.00 2.12 N ATOM 0 H LYS A 44 7.323 -6.960 3.810 1.00 0.73 H new ATOM 0 HA LYS A 44 8.863 -7.023 6.234 1.00 0.89 H new ATOM 0 HB2 LYS A 44 6.310 -7.147 5.814 1.00 0.95 H new ATOM 0 HB3 LYS A 44 6.541 -8.768 5.190 1.00 0.95 H new ATOM 0 HG2 LYS A 44 7.563 -9.443 7.401 1.00 1.37 H new ATOM 0 HG3 LYS A 44 7.246 -7.833 8.018 1.00 1.37 H new ATOM 0 HD2 LYS A 44 4.790 -8.149 7.516 1.00 1.45 H new ATOM 0 HD3 LYS A 44 5.128 -9.778 6.965 1.00 1.45 H new ATOM 0 HE2 LYS A 44 4.444 -9.980 9.300 1.00 2.00 H new ATOM 0 HE3 LYS A 44 6.177 -10.238 9.286 1.00 2.00 H new ATOM 0 HZ1 LYS A 44 5.153 -8.440 10.871 1.00 2.12 H new ATOM 0 HZ2 LYS A 44 6.604 -8.097 10.058 1.00 2.12 H new ATOM 0 HZ3 LYS A 44 5.137 -7.467 9.479 1.00 2.12 H new ATOM 716 N GLU A 45 9.101 -9.755 4.443 1.00 0.96 N ATOM 717 CA GLU A 45 9.877 -11.037 4.373 1.00 1.12 C ATOM 718 C GLU A 45 11.387 -10.785 4.417 1.00 1.23 C ATOM 719 O GLU A 45 12.119 -11.525 5.050 1.00 1.40 O ATOM 720 CB GLU A 45 9.482 -11.674 3.038 1.00 1.12 C ATOM 721 CG GLU A 45 8.029 -12.158 3.112 1.00 1.13 C ATOM 722 CD GLU A 45 7.564 -12.677 1.743 1.00 1.70 C ATOM 723 OE1 GLU A 45 8.354 -12.658 0.810 1.00 2.07 O ATOM 724 OE2 GLU A 45 6.417 -13.084 1.650 1.00 2.41 O ATOM 0 H GLU A 45 8.490 -9.575 3.646 1.00 0.96 H new ATOM 0 HA GLU A 45 9.652 -11.681 5.223 1.00 1.12 H new ATOM 0 HB2 GLU A 45 9.595 -10.951 2.230 1.00 1.12 H new ATOM 0 HB3 GLU A 45 10.144 -12.510 2.812 1.00 1.12 H new ATOM 0 HG2 GLU A 45 7.941 -12.949 3.857 1.00 1.13 H new ATOM 0 HG3 GLU A 45 7.384 -11.342 3.436 1.00 1.13 H new ATOM 731 N LYS A 46 11.864 -9.764 3.750 1.00 1.19 N ATOM 732 CA LYS A 46 13.337 -9.493 3.759 1.00 1.38 C ATOM 733 C LYS A 46 13.846 -9.205 5.177 1.00 1.48 C ATOM 734 O LYS A 46 14.812 -9.799 5.620 1.00 1.64 O ATOM 735 CB LYS A 46 13.524 -8.261 2.873 1.00 1.36 C ATOM 736 CG LYS A 46 13.256 -8.629 1.413 1.00 1.34 C ATOM 737 CD LYS A 46 14.395 -9.511 0.897 1.00 1.84 C ATOM 738 CE LYS A 46 14.321 -9.605 -0.628 1.00 1.81 C ATOM 739 NZ LYS A 46 15.695 -9.988 -1.056 1.00 2.31 N ATOM 0 H LYS A 46 11.304 -9.110 3.203 1.00 1.19 H new ATOM 0 HA LYS A 46 13.899 -10.355 3.399 1.00 1.38 H new ATOM 0 HB2 LYS A 46 12.846 -7.468 3.188 1.00 1.36 H new ATOM 0 HB3 LYS A 46 14.538 -7.875 2.980 1.00 1.36 H new ATOM 0 HG2 LYS A 46 12.305 -9.155 1.327 1.00 1.34 H new ATOM 0 HG3 LYS A 46 13.176 -7.726 0.807 1.00 1.34 H new ATOM 0 HD2 LYS A 46 15.356 -9.095 1.200 1.00 1.84 H new ATOM 0 HD3 LYS A 46 14.326 -10.506 1.337 1.00 1.84 H new ATOM 0 HE2 LYS A 46 13.588 -10.348 -0.943 1.00 1.81 H new ATOM 0 HE3 LYS A 46 14.021 -8.654 -1.068 1.00 1.81 H new ATOM 0 HZ1 LYS A 46 15.725 -10.072 -2.092 1.00 2.31 H new ATOM 0 HZ2 LYS A 46 16.370 -9.259 -0.748 1.00 2.31 H new ATOM 0 HZ3 LYS A 46 15.951 -10.900 -0.627 1.00 2.31 H new ATOM 753 N THR A 47 13.220 -8.296 5.888 1.00 1.46 N ATOM 754 CA THR A 47 13.700 -7.977 7.272 1.00 1.61 C ATOM 755 C THR A 47 12.595 -7.339 8.136 1.00 1.64 C ATOM 756 O THR A 47 12.878 -6.749 9.163 1.00 1.83 O ATOM 757 CB THR A 47 14.854 -6.995 7.052 1.00 1.71 C ATOM 758 OG1 THR A 47 15.828 -7.601 6.213 1.00 2.51 O ATOM 759 CG2 THR A 47 15.495 -6.630 8.393 1.00 1.98 C ATOM 0 H THR A 47 12.407 -7.766 5.575 1.00 1.46 H new ATOM 0 HA THR A 47 14.002 -8.875 7.811 1.00 1.61 H new ATOM 0 HB THR A 47 14.471 -6.089 6.583 1.00 1.71 H new ATOM 0 HG1 THR A 47 15.860 -8.564 6.392 1.00 2.51 H new ATOM 0 HG21 THR A 47 16.315 -5.931 8.226 1.00 1.98 H new ATOM 0 HG22 THR A 47 14.749 -6.167 9.039 1.00 1.98 H new ATOM 0 HG23 THR A 47 15.878 -7.532 8.870 1.00 1.98 H new ATOM 767 N GLY A 48 11.349 -7.437 7.737 1.00 1.53 N ATOM 768 CA GLY A 48 10.253 -6.819 8.547 1.00 1.65 C ATOM 769 C GLY A 48 10.332 -5.292 8.460 1.00 1.57 C ATOM 770 O GLY A 48 10.096 -4.596 9.430 1.00 1.86 O ATOM 0 H GLY A 48 11.045 -7.916 6.889 1.00 1.53 H new ATOM 0 HA2 GLY A 48 9.284 -7.162 8.184 1.00 1.65 H new ATOM 0 HA3 GLY A 48 10.335 -7.137 9.586 1.00 1.65 H new ATOM 774 N GLN A 49 10.670 -4.769 7.310 1.00 1.30 N ATOM 775 CA GLN A 49 10.774 -3.285 7.157 1.00 1.38 C ATOM 776 C GLN A 49 9.395 -2.671 6.848 1.00 1.33 C ATOM 777 O GLN A 49 9.164 -1.514 7.127 1.00 1.59 O ATOM 778 CB GLN A 49 11.736 -3.086 5.983 1.00 1.34 C ATOM 779 CG GLN A 49 13.150 -3.498 6.407 1.00 1.56 C ATOM 780 CD GLN A 49 14.087 -3.435 5.199 1.00 2.10 C ATOM 781 OE1 GLN A 49 13.674 -3.672 4.081 1.00 2.70 O ATOM 782 NE2 GLN A 49 15.343 -3.124 5.376 1.00 2.50 N ATOM 0 H GLN A 49 10.879 -5.306 6.468 1.00 1.30 H new ATOM 0 HA GLN A 49 11.127 -2.798 8.066 1.00 1.38 H new ATOM 0 HB2 GLN A 49 11.413 -3.681 5.129 1.00 1.34 H new ATOM 0 HB3 GLN A 49 11.729 -2.043 5.666 1.00 1.34 H new ATOM 0 HG2 GLN A 49 13.511 -2.837 7.195 1.00 1.56 H new ATOM 0 HG3 GLN A 49 13.138 -4.507 6.818 1.00 1.56 H new ATOM 0 HE21 GLN A 49 15.692 -2.925 6.314 1.00 2.50 H new ATOM 0 HE22 GLN A 49 15.975 -3.080 4.577 1.00 2.50 H new ATOM 791 N GLU A 50 8.492 -3.460 6.294 1.00 1.22 N ATOM 792 CA GLU A 50 7.095 -3.001 5.944 1.00 1.34 C ATOM 793 C GLU A 50 7.036 -1.582 5.332 1.00 1.37 C ATOM 794 O GLU A 50 8.021 -0.884 5.204 1.00 1.68 O ATOM 795 CB GLU A 50 6.300 -3.077 7.260 1.00 1.52 C ATOM 796 CG GLU A 50 6.745 -1.989 8.250 1.00 1.63 C ATOM 797 CD GLU A 50 5.753 -1.903 9.419 1.00 1.95 C ATOM 798 OE1 GLU A 50 4.635 -2.370 9.268 1.00 2.37 O ATOM 799 OE2 GLU A 50 6.131 -1.366 10.447 1.00 2.32 O ATOM 0 H GLU A 50 8.672 -4.437 6.062 1.00 1.22 H new ATOM 0 HA GLU A 50 6.678 -3.638 5.164 1.00 1.34 H new ATOM 0 HB2 GLU A 50 5.236 -2.967 7.051 1.00 1.52 H new ATOM 0 HB3 GLU A 50 6.436 -4.059 7.712 1.00 1.52 H new ATOM 0 HG2 GLU A 50 7.743 -2.214 8.626 1.00 1.63 H new ATOM 0 HG3 GLU A 50 6.805 -1.026 7.742 1.00 1.63 H new ATOM 806 N TYR A 51 5.859 -1.176 4.921 1.00 1.36 N ATOM 807 CA TYR A 51 5.685 0.177 4.297 1.00 1.46 C ATOM 808 C TYR A 51 5.872 1.291 5.338 1.00 1.37 C ATOM 809 O TYR A 51 5.182 1.334 6.340 1.00 1.51 O ATOM 810 CB TYR A 51 4.245 0.173 3.745 1.00 1.76 C ATOM 811 CG TYR A 51 3.843 1.561 3.275 1.00 1.54 C ATOM 812 CD1 TYR A 51 4.683 2.286 2.423 1.00 2.01 C ATOM 813 CD2 TYR A 51 2.630 2.118 3.700 1.00 1.93 C ATOM 814 CE1 TYR A 51 4.312 3.566 1.993 1.00 2.28 C ATOM 815 CE2 TYR A 51 2.258 3.398 3.271 1.00 2.22 C ATOM 816 CZ TYR A 51 3.099 4.122 2.416 1.00 2.18 C ATOM 817 OH TYR A 51 2.735 5.385 1.993 1.00 2.77 O ATOM 0 H TYR A 51 5.004 -1.727 4.991 1.00 1.36 H new ATOM 0 HA TYR A 51 6.423 0.367 3.517 1.00 1.46 H new ATOM 0 HB2 TYR A 51 4.170 -0.532 2.917 1.00 1.76 H new ATOM 0 HB3 TYR A 51 3.556 -0.168 4.517 1.00 1.76 H new ATOM 0 HD1 TYR A 51 5.619 1.858 2.096 1.00 2.01 H new ATOM 0 HD2 TYR A 51 1.981 1.560 4.359 1.00 1.93 H new ATOM 0 HE1 TYR A 51 4.962 4.124 1.335 1.00 2.28 H new ATOM 0 HE2 TYR A 51 1.323 3.827 3.599 1.00 2.22 H new ATOM 0 HH TYR A 51 1.865 5.620 2.377 1.00 2.77 H new