USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=15 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 180:sc= 0.063 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -3.03 F(o=-4.7,f=-3) USER MOD Single : A 31 ASN :FLIP amide:sc= 0.411 F(o=-0.29,f=0.41) USER MOD Single : A 33 SER OG : rot 100:sc= 1.11 USER MOD Single : A 35 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0143) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl -109:sc= -1.61 (180deg=-2.87!) USER MOD Single : A 48 HIS :FLIP no HD1:sc= -0.682 F(o=-1.3,f=-0.68) USER MOD Single : A 57 ASN : amide:sc= -0.114 X(o=-0.11,f=-0.087) USER MOD Single : A 61 LYS NZ :NH3+ -175:sc= 1.25 (180deg=1.21) USER MOD Single : A 64 SER OG : rot 76:sc= 1.05 USER MOD Single : A 67 ASN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 68 SER OG : rot 100:sc= 1.25 USER MOD Single : A 70 THR OG1 : rot 162:sc= 1.55 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N TYR A 12 -10.799 1.968 1.532 1.00 0.44 N ATOM 23 CA TYR A 12 -11.218 1.712 2.900 1.00 0.37 C ATOM 24 C TYR A 12 -10.190 0.851 3.609 1.00 0.37 C ATOM 25 O TYR A 12 -9.095 0.620 3.089 1.00 0.41 O ATOM 26 CB TYR A 12 -12.534 0.960 2.906 1.00 0.41 C ATOM 27 CG TYR A 12 -13.456 1.332 1.786 1.00 0.47 C ATOM 28 CD1 TYR A 12 -14.335 2.385 1.916 1.00 0.56 C ATOM 29 CD2 TYR A 12 -13.434 0.627 0.598 1.00 0.57 C ATOM 30 CE1 TYR A 12 -15.180 2.731 0.883 1.00 0.64 C ATOM 31 CE2 TYR A 12 -14.266 0.959 -0.438 1.00 0.67 C ATOM 32 CZ TYR A 12 -15.143 2.014 -0.295 1.00 0.66 C ATOM 33 OH TYR A 12 -15.987 2.352 -1.329 1.00 0.79 O ATOM 0 HA TYR A 12 -11.324 2.671 3.408 1.00 0.37 H new ATOM 0 HB2 TYR A 12 -12.329 -0.109 2.854 1.00 0.41 H new ATOM 0 HB3 TYR A 12 -13.040 1.142 3.854 1.00 0.41 H new ATOM 0 HD1 TYR A 12 -14.362 2.946 2.838 1.00 0.56 H new ATOM 0 HD2 TYR A 12 -12.749 -0.200 0.484 1.00 0.57 H new ATOM 0 HE1 TYR A 12 -15.866 3.558 0.995 1.00 0.64 H new ATOM 0 HE2 TYR A 12 -14.236 0.399 -1.361 1.00 0.67 H new ATOM 0 HH TYR A 12 -15.834 1.750 -2.087 1.00 0.79 H new ATOM 43 N ARG A 13 -10.568 0.351 4.773 1.00 0.38 N ATOM 44 CA ARG A 13 -9.796 -0.654 5.474 1.00 0.40 C ATOM 45 C ARG A 13 -10.679 -1.371 6.482 1.00 0.54 C ATOM 46 O ARG A 13 -11.587 -0.766 7.052 1.00 0.76 O ATOM 47 CB ARG A 13 -8.605 -0.029 6.184 1.00 0.49 C ATOM 48 CG ARG A 13 -7.809 -1.031 6.998 1.00 0.61 C ATOM 49 CD ARG A 13 -6.718 -0.357 7.792 1.00 0.36 C ATOM 50 NE ARG A 13 -7.258 0.612 8.744 1.00 0.97 N ATOM 51 CZ ARG A 13 -7.205 0.477 10.069 1.00 0.99 C ATOM 52 NH1 ARG A 13 -6.577 -0.555 10.621 1.00 1.29 N ATOM 53 NH2 ARG A 13 -7.771 1.394 10.841 1.00 1.67 N ATOM 0 H ARG A 13 -11.420 0.633 5.257 1.00 0.38 H new ATOM 0 HA ARG A 13 -9.421 -1.370 4.743 1.00 0.40 H new ATOM 0 HB2 ARG A 13 -7.950 0.433 5.445 1.00 0.49 H new ATOM 0 HB3 ARG A 13 -8.957 0.767 6.841 1.00 0.49 H new ATOM 0 HG2 ARG A 13 -8.477 -1.564 7.675 1.00 0.61 H new ATOM 0 HG3 ARG A 13 -7.370 -1.775 6.333 1.00 0.61 H new ATOM 0 HD2 ARG A 13 -6.141 -1.110 8.328 1.00 0.36 H new ATOM 0 HD3 ARG A 13 -6.031 0.146 7.111 1.00 0.36 H new ATOM 0 HE ARG A 13 -7.706 1.448 8.369 1.00 0.97 H new ATOM 0 HH11 ARG A 13 -6.129 -1.255 10.030 1.00 1.29 H new ATOM 0 HH12 ARG A 13 -6.543 -0.648 11.636 1.00 1.29 H new ATOM 0 HH21 ARG A 13 -8.242 2.195 10.420 1.00 1.67 H new ATOM 0 HH22 ARG A 13 -7.735 1.299 11.856 1.00 1.67 H new ATOM 67 N GLY A 14 -10.416 -2.658 6.686 1.00 0.54 N ATOM 68 CA GLY A 14 -11.179 -3.434 7.647 1.00 0.68 C ATOM 69 C GLY A 14 -12.663 -3.449 7.347 1.00 0.77 C ATOM 70 O GLY A 14 -13.488 -3.260 8.243 1.00 1.39 O ATOM 0 H GLY A 14 -9.685 -3.179 6.201 1.00 0.54 H new ATOM 0 HA2 GLY A 14 -10.805 -4.458 7.658 1.00 0.68 H new ATOM 0 HA3 GLY A 14 -11.019 -3.026 8.645 1.00 0.68 H new ATOM 74 N ARG A 15 -13.006 -3.671 6.088 1.00 0.70 N ATOM 75 CA ARG A 15 -14.402 -3.703 5.675 1.00 0.80 C ATOM 76 C ARG A 15 -14.570 -4.564 4.434 1.00 0.91 C ATOM 77 O ARG A 15 -15.336 -4.243 3.526 1.00 1.43 O ATOM 78 CB ARG A 15 -14.940 -2.275 5.457 1.00 0.84 C ATOM 79 CG ARG A 15 -14.100 -1.423 4.524 1.00 0.83 C ATOM 80 CD ARG A 15 -14.614 -1.456 3.094 1.00 0.65 C ATOM 81 NE ARG A 15 -15.975 -0.928 2.994 1.00 0.82 N ATOM 82 CZ ARG A 15 -16.843 -1.260 2.038 1.00 1.18 C ATOM 83 NH1 ARG A 15 -16.512 -2.148 1.111 1.00 1.85 N ATOM 84 NH2 ARG A 15 -18.047 -0.706 2.017 1.00 1.29 N ATOM 0 H ARG A 15 -12.338 -3.832 5.334 1.00 0.70 H new ATOM 0 HA ARG A 15 -14.992 -4.154 6.472 1.00 0.80 H new ATOM 0 HB2 ARG A 15 -15.952 -2.338 5.058 1.00 0.84 H new ATOM 0 HB3 ARG A 15 -15.009 -1.775 6.423 1.00 0.84 H new ATOM 0 HG2 ARG A 15 -14.094 -0.394 4.882 1.00 0.83 H new ATOM 0 HG3 ARG A 15 -13.068 -1.774 4.545 1.00 0.83 H new ATOM 0 HD2 ARG A 15 -13.950 -0.873 2.455 1.00 0.65 H new ATOM 0 HD3 ARG A 15 -14.594 -2.481 2.724 1.00 0.65 H new ATOM 0 HE ARG A 15 -16.280 -0.261 3.703 1.00 0.82 H new ATOM 0 HH11 ARG A 15 -15.589 -2.581 1.127 1.00 1.85 H new ATOM 0 HH12 ARG A 15 -17.181 -2.398 0.382 1.00 1.85 H new ATOM 0 HH21 ARG A 15 -18.308 -0.027 2.732 1.00 1.29 H new ATOM 0 HH22 ARG A 15 -18.712 -0.959 1.286 1.00 1.29 H new ATOM 98 N GLY A 16 -13.858 -5.677 4.410 1.00 0.78 N ATOM 99 CA GLY A 16 -13.868 -6.525 3.244 1.00 0.88 C ATOM 100 C GLY A 16 -13.110 -5.888 2.109 1.00 0.76 C ATOM 101 O GLY A 16 -13.407 -6.126 0.937 1.00 1.05 O ATOM 0 H GLY A 16 -13.274 -6.007 5.178 1.00 0.78 H new ATOM 0 HA2 GLY A 16 -13.423 -7.490 3.487 1.00 0.88 H new ATOM 0 HA3 GLY A 16 -14.896 -6.716 2.938 1.00 0.88 H new ATOM 105 N VAL A 17 -12.143 -5.047 2.466 1.00 0.43 N ATOM 106 CA VAL A 17 -11.370 -4.312 1.472 1.00 0.29 C ATOM 107 C VAL A 17 -10.692 -5.212 0.477 1.00 0.25 C ATOM 108 O VAL A 17 -9.994 -6.166 0.825 1.00 0.33 O ATOM 109 CB VAL A 17 -10.319 -3.360 2.076 1.00 0.23 C ATOM 110 CG1 VAL A 17 -10.979 -2.045 2.381 1.00 0.27 C ATOM 111 CG2 VAL A 17 -9.674 -3.965 3.314 1.00 0.26 C ATOM 0 H VAL A 17 -11.878 -4.859 3.433 1.00 0.43 H new ATOM 0 HA VAL A 17 -12.120 -3.709 0.960 1.00 0.29 H new ATOM 0 HB VAL A 17 -9.516 -3.199 1.357 1.00 0.23 H new ATOM 0 HG11 VAL A 17 -10.246 -1.361 2.809 1.00 0.27 H new ATOM 0 HG12 VAL A 17 -11.381 -1.618 1.462 1.00 0.27 H new ATOM 0 HG13 VAL A 17 -11.789 -2.201 3.093 1.00 0.27 H new ATOM 0 HG21 VAL A 17 -8.937 -3.270 3.717 1.00 0.26 H new ATOM 0 HG22 VAL A 17 -10.440 -4.158 4.065 1.00 0.26 H new ATOM 0 HG23 VAL A 17 -9.182 -4.901 3.048 1.00 0.26 H new ATOM 121 N ALA A 18 -10.926 -4.880 -0.765 1.00 0.25 N ATOM 122 CA ALA A 18 -10.264 -5.526 -1.870 1.00 0.27 C ATOM 123 C ALA A 18 -9.299 -4.543 -2.489 1.00 0.23 C ATOM 124 O ALA A 18 -8.505 -4.897 -3.361 1.00 0.25 O ATOM 125 CB ALA A 18 -11.268 -6.023 -2.898 1.00 0.35 C ATOM 0 H ALA A 18 -11.584 -4.151 -1.041 1.00 0.25 H new ATOM 0 HA ALA A 18 -9.720 -6.399 -1.509 1.00 0.27 H new ATOM 0 HB1 ALA A 18 -10.739 -6.506 -3.720 1.00 0.35 H new ATOM 0 HB2 ALA A 18 -11.943 -6.740 -2.430 1.00 0.35 H new ATOM 0 HB3 ALA A 18 -11.843 -5.180 -3.282 1.00 0.35 H new ATOM 131 N LEU A 19 -9.395 -3.290 -2.015 1.00 0.21 N ATOM 132 CA LEU A 19 -8.496 -2.222 -2.412 1.00 0.20 C ATOM 133 C LEU A 19 -8.600 -2.011 -3.940 1.00 0.25 C ATOM 134 O LEU A 19 -9.334 -2.734 -4.611 1.00 0.49 O ATOM 135 CB LEU A 19 -7.101 -2.608 -1.885 1.00 0.20 C ATOM 136 CG LEU A 19 -5.957 -1.626 -2.002 1.00 0.28 C ATOM 137 CD1 LEU A 19 -5.396 -1.596 -3.387 1.00 0.99 C ATOM 138 CD2 LEU A 19 -6.363 -0.253 -1.534 1.00 1.14 C ATOM 0 H LEU A 19 -10.106 -3.000 -1.343 1.00 0.21 H new ATOM 0 HA LEU A 19 -8.746 -1.250 -1.986 1.00 0.20 H new ATOM 0 HB2 LEU A 19 -7.209 -2.857 -0.829 1.00 0.20 H new ATOM 0 HB3 LEU A 19 -6.800 -3.521 -2.399 1.00 0.20 H new ATOM 0 HG LEU A 19 -5.161 -1.971 -1.343 1.00 0.28 H new ATOM 0 HD11 LEU A 19 -4.576 -0.879 -3.432 1.00 0.99 H new ATOM 0 HD12 LEU A 19 -5.027 -2.587 -3.651 1.00 0.99 H new ATOM 0 HD13 LEU A 19 -6.176 -1.300 -4.089 1.00 0.99 H new ATOM 0 HD21 LEU A 19 -5.518 0.429 -1.631 1.00 1.14 H new ATOM 0 HD22 LEU A 19 -7.193 0.108 -2.142 1.00 1.14 H new ATOM 0 HD23 LEU A 19 -6.672 -0.301 -0.490 1.00 1.14 H new ATOM 150 N THR A 20 -7.958 -0.993 -4.496 1.00 0.37 N ATOM 151 CA THR A 20 -7.910 -0.878 -5.945 1.00 0.37 C ATOM 152 C THR A 20 -7.198 -2.102 -6.545 1.00 0.35 C ATOM 153 O THR A 20 -6.640 -2.928 -5.818 1.00 0.44 O ATOM 154 CB THR A 20 -7.245 0.435 -6.424 1.00 0.48 C ATOM 155 OG1 THR A 20 -7.387 0.577 -7.844 1.00 0.88 O ATOM 156 CG2 THR A 20 -5.773 0.486 -6.057 1.00 0.45 C ATOM 0 H THR A 20 -7.476 -0.255 -3.983 1.00 0.37 H new ATOM 0 HA THR A 20 -8.940 -0.846 -6.300 1.00 0.37 H new ATOM 0 HB THR A 20 -7.752 1.258 -5.920 1.00 0.48 H new ATOM 0 HG1 THR A 20 -6.964 1.412 -8.133 1.00 0.88 H new ATOM 0 HG21 THR A 20 -5.342 1.423 -6.410 1.00 0.45 H new ATOM 0 HG22 THR A 20 -5.666 0.423 -4.974 1.00 0.45 H new ATOM 0 HG23 THR A 20 -5.253 -0.351 -6.523 1.00 0.45 H new ATOM 164 N ASP A 21 -7.201 -2.214 -7.857 1.00 0.35 N ATOM 165 CA ASP A 21 -6.787 -3.453 -8.515 1.00 0.37 C ATOM 166 C ASP A 21 -5.304 -3.767 -8.330 1.00 0.32 C ATOM 167 O ASP A 21 -4.954 -4.830 -7.820 1.00 0.37 O ATOM 168 CB ASP A 21 -7.137 -3.412 -10.002 1.00 0.44 C ATOM 169 CG ASP A 21 -8.564 -3.848 -10.261 1.00 1.28 C ATOM 170 OD1 ASP A 21 -9.488 -3.020 -10.108 1.00 2.15 O ATOM 171 OD2 ASP A 21 -8.771 -5.033 -10.609 1.00 1.65 O ATOM 0 H ASP A 21 -7.483 -1.469 -8.494 1.00 0.35 H new ATOM 0 HA ASP A 21 -7.340 -4.258 -8.031 1.00 0.37 H new ATOM 0 HB2 ASP A 21 -6.993 -2.400 -10.381 1.00 0.44 H new ATOM 0 HB3 ASP A 21 -6.455 -4.059 -10.553 1.00 0.44 H new ATOM 176 N ASP A 22 -4.440 -2.849 -8.736 1.00 0.29 N ATOM 177 CA ASP A 22 -2.997 -3.093 -8.714 1.00 0.28 C ATOM 178 C ASP A 22 -2.478 -3.280 -7.291 1.00 0.22 C ATOM 179 O ASP A 22 -1.972 -4.345 -6.933 1.00 0.22 O ATOM 180 CB ASP A 22 -2.253 -1.928 -9.368 1.00 0.38 C ATOM 181 CG ASP A 22 -2.560 -1.765 -10.843 1.00 1.06 C ATOM 182 OD1 ASP A 22 -3.576 -1.116 -11.177 1.00 2.05 O ATOM 183 OD2 ASP A 22 -1.783 -2.270 -11.679 1.00 1.01 O ATOM 0 H ASP A 22 -4.707 -1.929 -9.085 1.00 0.29 H new ATOM 0 HA ASP A 22 -2.815 -4.012 -9.272 1.00 0.28 H new ATOM 0 HB2 ASP A 22 -2.510 -1.005 -8.848 1.00 0.38 H new ATOM 0 HB3 ASP A 22 -1.180 -2.076 -9.243 1.00 0.38 H new ATOM 188 N GLU A 23 -2.621 -2.225 -6.504 1.00 0.23 N ATOM 189 CA GLU A 23 -2.102 -2.161 -5.135 1.00 0.24 C ATOM 190 C GLU A 23 -2.375 -3.409 -4.285 1.00 0.17 C ATOM 191 O GLU A 23 -1.509 -3.825 -3.530 1.00 0.17 O ATOM 192 CB GLU A 23 -2.666 -0.934 -4.432 1.00 0.34 C ATOM 193 CG GLU A 23 -1.714 0.248 -4.394 1.00 0.60 C ATOM 194 CD GLU A 23 -1.635 0.964 -5.725 1.00 1.17 C ATOM 195 OE1 GLU A 23 -0.879 0.509 -6.605 1.00 1.66 O ATOM 196 OE2 GLU A 23 -2.323 1.991 -5.884 1.00 2.01 O ATOM 0 H GLU A 23 -3.105 -1.376 -6.796 1.00 0.23 H new ATOM 0 HA GLU A 23 -1.018 -2.100 -5.233 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -3.585 -0.631 -4.933 1.00 0.34 H new ATOM 0 HB3 GLU A 23 -2.934 -1.204 -3.411 1.00 0.34 H new ATOM 0 HG2 GLU A 23 -2.039 0.949 -3.625 1.00 0.60 H new ATOM 0 HG3 GLU A 23 -0.720 -0.098 -4.110 1.00 0.60 H new ATOM 203 N TYR A 24 -3.561 -3.994 -4.377 1.00 0.13 N ATOM 204 CA TYR A 24 -3.892 -5.156 -3.545 1.00 0.12 C ATOM 205 C TYR A 24 -3.005 -6.351 -3.914 1.00 0.12 C ATOM 206 O TYR A 24 -2.303 -6.905 -3.072 1.00 0.14 O ATOM 207 CB TYR A 24 -5.376 -5.499 -3.703 1.00 0.12 C ATOM 208 CG TYR A 24 -5.893 -6.570 -2.747 1.00 0.11 C ATOM 209 CD1 TYR A 24 -5.708 -7.939 -2.994 1.00 0.15 C ATOM 210 CD2 TYR A 24 -6.549 -6.206 -1.574 1.00 0.11 C ATOM 211 CE1 TYR A 24 -6.169 -8.890 -2.099 1.00 0.17 C ATOM 212 CE2 TYR A 24 -7.006 -7.156 -0.682 1.00 0.14 C ATOM 213 CZ TYR A 24 -6.861 -8.561 -1.048 1.00 0.15 C ATOM 214 OH TYR A 24 -7.272 -9.442 -0.059 1.00 0.22 O ATOM 0 H TYR A 24 -4.304 -3.693 -5.008 1.00 0.13 H new ATOM 0 HA TYR A 24 -3.703 -4.914 -2.499 1.00 0.12 H new ATOM 0 HB2 TYR A 24 -5.961 -4.591 -3.559 1.00 0.12 H new ATOM 0 HB3 TYR A 24 -5.550 -5.831 -4.726 1.00 0.12 H new ATOM 0 HD1 TYR A 24 -5.200 -8.255 -3.893 1.00 0.15 H new ATOM 0 HD2 TYR A 24 -6.704 -5.159 -1.357 1.00 0.11 H new ATOM 0 HE1 TYR A 24 -5.948 -9.932 -2.278 1.00 0.17 H new ATOM 0 HE2 TYR A 24 -7.456 -6.868 0.257 1.00 0.14 H new ATOM 0 HH TYR A 24 -7.776 -8.954 0.625 1.00 0.22 H new ATOM 224 N ASP A 25 -3.066 -6.749 -5.174 1.00 0.14 N ATOM 225 CA ASP A 25 -2.159 -7.767 -5.713 1.00 0.18 C ATOM 226 C ASP A 25 -0.707 -7.444 -5.381 1.00 0.16 C ATOM 227 O ASP A 25 0.042 -8.288 -4.886 1.00 0.17 O ATOM 228 CB ASP A 25 -2.318 -7.863 -7.230 1.00 0.25 C ATOM 229 CG ASP A 25 -1.221 -8.684 -7.884 1.00 1.04 C ATOM 230 OD1 ASP A 25 -0.937 -9.802 -7.409 1.00 1.58 O ATOM 231 OD2 ASP A 25 -0.644 -8.214 -8.887 1.00 1.80 O ATOM 0 H ASP A 25 -3.736 -6.384 -5.851 1.00 0.14 H new ATOM 0 HA ASP A 25 -2.419 -8.720 -5.253 1.00 0.18 H new ATOM 0 HB2 ASP A 25 -3.286 -8.307 -7.462 1.00 0.25 H new ATOM 0 HB3 ASP A 25 -2.318 -6.859 -7.655 1.00 0.25 H new ATOM 236 N GLU A 26 -0.324 -6.217 -5.645 1.00 0.15 N ATOM 237 CA GLU A 26 1.042 -5.784 -5.419 1.00 0.15 C ATOM 238 C GLU A 26 1.371 -5.660 -3.927 1.00 0.12 C ATOM 239 O GLU A 26 2.540 -5.588 -3.555 1.00 0.12 O ATOM 240 CB GLU A 26 1.319 -4.498 -6.188 1.00 0.22 C ATOM 241 CG GLU A 26 1.276 -4.721 -7.693 1.00 0.50 C ATOM 242 CD GLU A 26 1.766 -3.541 -8.503 1.00 0.65 C ATOM 243 OE1 GLU A 26 0.951 -2.652 -8.816 1.00 1.27 O ATOM 244 OE2 GLU A 26 2.961 -3.523 -8.872 1.00 0.59 O ATOM 0 H GLU A 26 -0.940 -5.495 -6.019 1.00 0.15 H new ATOM 0 HA GLU A 26 1.712 -6.553 -5.803 1.00 0.15 H new ATOM 0 HB2 GLU A 26 0.583 -3.743 -5.911 1.00 0.22 H new ATOM 0 HB3 GLU A 26 2.297 -4.109 -5.906 1.00 0.22 H new ATOM 0 HG2 GLU A 26 1.881 -5.594 -7.938 1.00 0.50 H new ATOM 0 HG3 GLU A 26 0.252 -4.951 -7.987 1.00 0.50 H new ATOM 251 N TRP A 27 0.347 -5.629 -3.077 1.00 0.11 N ATOM 252 CA TRP A 27 0.543 -5.758 -1.634 1.00 0.10 C ATOM 253 C TRP A 27 1.136 -7.120 -1.321 1.00 0.10 C ATOM 254 O TRP A 27 2.000 -7.247 -0.455 1.00 0.11 O ATOM 255 CB TRP A 27 -0.779 -5.562 -0.874 1.00 0.10 C ATOM 256 CG TRP A 27 -0.931 -6.410 0.362 1.00 0.10 C ATOM 257 CD1 TRP A 27 -0.339 -6.239 1.592 1.00 0.10 C ATOM 258 CD2 TRP A 27 -1.755 -7.571 0.478 1.00 0.12 C ATOM 259 NE1 TRP A 27 -0.758 -7.223 2.451 1.00 0.11 N ATOM 260 CE2 TRP A 27 -1.626 -8.049 1.791 1.00 0.12 C ATOM 261 CE3 TRP A 27 -2.593 -8.252 -0.407 1.00 0.13 C ATOM 262 CZ2 TRP A 27 -2.309 -9.170 2.241 1.00 0.15 C ATOM 263 CZ3 TRP A 27 -3.268 -9.367 0.039 1.00 0.16 C ATOM 264 CH2 TRP A 27 -3.124 -9.816 1.353 1.00 0.16 C ATOM 0 H TRP A 27 -0.626 -5.516 -3.362 1.00 0.11 H new ATOM 0 HA TRP A 27 1.232 -4.980 -1.307 1.00 0.10 H new ATOM 0 HB2 TRP A 27 -0.866 -4.513 -0.591 1.00 0.10 H new ATOM 0 HB3 TRP A 27 -1.606 -5.779 -1.550 1.00 0.10 H new ATOM 0 HD1 TRP A 27 0.352 -5.448 1.844 1.00 0.10 H new ATOM 0 HE1 TRP A 27 -0.469 -7.323 3.424 1.00 0.11 H new ATOM 0 HE3 TRP A 27 -2.710 -7.910 -1.425 1.00 0.13 H new ATOM 0 HZ2 TRP A 27 -2.201 -9.520 3.257 1.00 0.15 H new ATOM 0 HZ3 TRP A 27 -3.918 -9.902 -0.638 1.00 0.16 H new ATOM 0 HH2 TRP A 27 -3.668 -10.692 1.675 1.00 0.16 H new ATOM 275 N ARG A 28 0.681 -8.128 -2.051 1.00 0.12 N ATOM 276 CA ARG A 28 1.207 -9.474 -1.902 1.00 0.13 C ATOM 277 C ARG A 28 2.700 -9.476 -2.232 1.00 0.13 C ATOM 278 O ARG A 28 3.492 -10.192 -1.614 1.00 0.15 O ATOM 279 CB ARG A 28 0.441 -10.448 -2.805 1.00 0.16 C ATOM 280 CG ARG A 28 -1.067 -10.401 -2.608 1.00 0.19 C ATOM 281 CD ARG A 28 -1.770 -11.531 -3.338 1.00 0.53 C ATOM 282 NE ARG A 28 -1.673 -11.409 -4.792 1.00 1.32 N ATOM 283 CZ ARG A 28 -2.280 -12.234 -5.646 1.00 1.90 C ATOM 284 NH1 ARG A 28 -3.010 -13.245 -5.192 1.00 1.88 N ATOM 285 NH2 ARG A 28 -2.157 -12.042 -6.949 1.00 2.63 N ATOM 0 H ARG A 28 -0.053 -8.037 -2.753 1.00 0.12 H new ATOM 0 HA ARG A 28 1.077 -9.803 -0.871 1.00 0.13 H new ATOM 0 HB2 ARG A 28 0.670 -10.222 -3.846 1.00 0.16 H new ATOM 0 HB3 ARG A 28 0.793 -11.462 -2.613 1.00 0.16 H new ATOM 0 HG2 ARG A 28 -1.296 -10.459 -1.544 1.00 0.19 H new ATOM 0 HG3 ARG A 28 -1.450 -9.445 -2.965 1.00 0.19 H new ATOM 0 HD2 ARG A 28 -1.339 -12.483 -3.028 1.00 0.53 H new ATOM 0 HD3 ARG A 28 -2.821 -11.548 -3.048 1.00 0.53 H new ATOM 0 HE ARG A 28 -1.109 -10.650 -5.175 1.00 1.32 H new ATOM 0 HH11 ARG A 28 -3.108 -13.393 -4.188 1.00 1.88 H new ATOM 0 HH12 ARG A 28 -3.473 -13.874 -5.848 1.00 1.88 H new ATOM 0 HH21 ARG A 28 -1.598 -11.264 -7.299 1.00 2.63 H new ATOM 0 HH22 ARG A 28 -2.621 -12.672 -7.603 1.00 2.63 H new ATOM 299 N GLU A 29 3.079 -8.646 -3.197 1.00 0.13 N ATOM 300 CA GLU A 29 4.488 -8.444 -3.524 1.00 0.14 C ATOM 301 C GLU A 29 5.168 -7.582 -2.457 1.00 0.12 C ATOM 302 O GLU A 29 6.337 -7.784 -2.133 1.00 0.13 O ATOM 303 CB GLU A 29 4.629 -7.796 -4.899 1.00 0.17 C ATOM 304 CG GLU A 29 6.068 -7.618 -5.347 1.00 0.22 C ATOM 305 CD GLU A 29 6.178 -7.337 -6.829 1.00 0.62 C ATOM 306 OE1 GLU A 29 5.844 -8.238 -7.627 1.00 0.84 O ATOM 307 OE2 GLU A 29 6.597 -6.227 -7.203 1.00 0.97 O ATOM 0 H GLU A 29 2.432 -8.102 -3.767 1.00 0.13 H new ATOM 0 HA GLU A 29 4.979 -9.417 -3.547 1.00 0.14 H new ATOM 0 HB2 GLU A 29 4.102 -8.405 -5.633 1.00 0.17 H new ATOM 0 HB3 GLU A 29 4.140 -6.822 -4.883 1.00 0.17 H new ATOM 0 HG2 GLU A 29 6.521 -6.798 -4.790 1.00 0.22 H new ATOM 0 HG3 GLU A 29 6.635 -8.518 -5.107 1.00 0.22 H new ATOM 314 N HIS A 30 4.430 -6.607 -1.939 1.00 0.12 N ATOM 315 CA HIS A 30 4.888 -5.796 -0.810 1.00 0.11 C ATOM 316 C HIS A 30 5.303 -6.695 0.350 1.00 0.12 C ATOM 317 O HIS A 30 6.298 -6.425 1.021 1.00 0.13 O ATOM 318 CB HIS A 30 3.784 -4.813 -0.375 1.00 0.11 C ATOM 319 CG HIS A 30 4.096 -3.995 0.850 1.00 0.11 C ATOM 320 ND1 HIS A 30 5.233 -3.378 1.243 1.00 0.11 N flip ATOM 321 CD2 HIS A 30 3.157 -3.696 1.818 1.00 0.14 C flip ATOM 322 CE1 HIS A 30 4.965 -2.724 2.419 1.00 0.11 C flip ATOM 323 NE2 HIS A 30 3.709 -2.929 2.746 1.00 0.13 N flip ATOM 0 H HIS A 30 3.504 -6.355 -2.284 1.00 0.12 H new ATOM 0 HA HIS A 30 5.757 -5.216 -1.121 1.00 0.11 H new ATOM 0 HB2 HIS A 30 3.579 -4.134 -1.202 1.00 0.11 H new ATOM 0 HB3 HIS A 30 2.870 -5.377 -0.192 1.00 0.11 H new ATOM 0 HD1 HIS A 30 6.128 -3.396 0.754 1.00 0.11 H new ATOM 0 HD2 HIS A 30 2.132 -4.035 1.818 1.00 0.14 H new ATOM 0 HE1 HIS A 30 5.672 -2.136 2.985 1.00 0.11 H new ATOM 332 N ASN A 31 4.529 -7.755 0.580 1.00 0.14 N ATOM 333 CA ASN A 31 4.876 -8.770 1.571 1.00 0.17 C ATOM 334 C ASN A 31 6.279 -9.297 1.322 1.00 0.16 C ATOM 335 O ASN A 31 7.125 -9.300 2.217 1.00 0.18 O ATOM 336 CB ASN A 31 3.881 -9.935 1.536 1.00 0.23 C ATOM 337 CG ASN A 31 2.564 -9.614 2.216 1.00 0.88 C ATOM 338 OD1 ASN A 31 2.449 -9.973 3.483 1.00 1.78 O flip ATOM 339 ND2 ASN A 31 1.650 -9.078 1.602 1.00 1.54 N flip ATOM 0 H ASN A 31 3.652 -7.933 0.090 1.00 0.14 H new ATOM 0 HA ASN A 31 4.834 -8.302 2.554 1.00 0.17 H new ATOM 0 HB2 ASN A 31 3.690 -10.210 0.499 1.00 0.23 H new ATOM 0 HB3 ASN A 31 4.330 -10.803 2.019 1.00 0.23 H new ATOM 0 HD21 ASN A 31 1.777 -8.815 0.625 1.00 1.54 H new ATOM 0 HD22 ASN A 31 0.761 -8.894 2.068 1.00 1.54 H new ATOM 346 N ALA A 32 6.510 -9.724 0.092 1.00 0.17 N ATOM 347 CA ALA A 32 7.803 -10.253 -0.313 1.00 0.18 C ATOM 348 C ALA A 32 8.909 -9.203 -0.217 1.00 0.16 C ATOM 349 O ALA A 32 9.866 -9.358 0.542 1.00 0.19 O ATOM 350 CB ALA A 32 7.716 -10.777 -1.733 1.00 0.19 C ATOM 0 H ALA A 32 5.811 -9.714 -0.651 1.00 0.17 H new ATOM 0 HA ALA A 32 8.058 -11.063 0.371 1.00 0.18 H new ATOM 0 HB1 ALA A 32 8.686 -11.173 -2.035 1.00 0.19 H new ATOM 0 HB2 ALA A 32 6.969 -11.569 -1.783 1.00 0.19 H new ATOM 0 HB3 ALA A 32 7.431 -9.966 -2.403 1.00 0.19 H new ATOM 356 N SER A 33 8.748 -8.123 -0.970 1.00 0.13 N ATOM 357 CA SER A 33 9.812 -7.145 -1.169 1.00 0.14 C ATOM 358 C SER A 33 10.208 -6.410 0.116 1.00 0.18 C ATOM 359 O SER A 33 11.344 -5.955 0.244 1.00 0.27 O ATOM 360 CB SER A 33 9.393 -6.136 -2.240 1.00 0.13 C ATOM 361 OG SER A 33 10.455 -5.256 -2.562 1.00 0.17 O ATOM 0 H SER A 33 7.881 -7.900 -1.458 1.00 0.13 H new ATOM 0 HA SER A 33 10.693 -7.699 -1.494 1.00 0.14 H new ATOM 0 HB2 SER A 33 9.073 -6.666 -3.137 1.00 0.13 H new ATOM 0 HB3 SER A 33 8.537 -5.562 -1.886 1.00 0.13 H new ATOM 0 HG SER A 33 10.885 -5.552 -3.391 1.00 0.17 H new ATOM 367 N ARG A 34 9.293 -6.286 1.067 1.00 0.19 N ATOM 368 CA ARG A 34 9.600 -5.556 2.292 1.00 0.23 C ATOM 369 C ARG A 34 9.946 -6.485 3.444 1.00 0.26 C ATOM 370 O ARG A 34 10.222 -6.031 4.556 1.00 0.31 O ATOM 371 CB ARG A 34 8.464 -4.613 2.670 1.00 0.22 C ATOM 372 CG ARG A 34 8.443 -3.342 1.833 1.00 0.23 C ATOM 373 CD ARG A 34 9.743 -2.565 1.959 1.00 0.27 C ATOM 374 NE ARG A 34 10.114 -2.339 3.355 1.00 0.34 N ATOM 375 CZ ARG A 34 11.322 -1.939 3.749 1.00 0.71 C ATOM 376 NH1 ARG A 34 12.290 -1.738 2.862 1.00 1.04 N ATOM 377 NH2 ARG A 34 11.569 -1.745 5.034 1.00 0.86 N ATOM 0 H ARG A 34 8.350 -6.672 1.019 1.00 0.19 H new ATOM 0 HA ARG A 34 10.487 -4.956 2.090 1.00 0.23 H new ATOM 0 HB2 ARG A 34 7.513 -5.133 2.554 1.00 0.22 H new ATOM 0 HB3 ARG A 34 8.555 -4.347 3.723 1.00 0.22 H new ATOM 0 HG2 ARG A 34 8.272 -3.598 0.787 1.00 0.23 H new ATOM 0 HG3 ARG A 34 7.611 -2.713 2.148 1.00 0.23 H new ATOM 0 HD2 ARG A 34 10.541 -3.110 1.456 1.00 0.27 H new ATOM 0 HD3 ARG A 34 9.643 -1.606 1.451 1.00 0.27 H new ATOM 0 HE ARG A 34 9.405 -2.497 4.071 1.00 0.34 H new ATOM 0 HH11 ARG A 34 12.112 -1.890 1.869 1.00 1.04 H new ATOM 0 HH12 ARG A 34 13.212 -1.432 3.174 1.00 1.04 H new ATOM 0 HH21 ARG A 34 10.834 -1.902 5.724 1.00 0.86 H new ATOM 0 HH22 ARG A 34 12.494 -1.439 5.335 1.00 0.86 H new ATOM 391 N LYS A 35 9.948 -7.787 3.150 1.00 0.26 N ATOM 392 CA LYS A 35 10.316 -8.818 4.118 1.00 0.30 C ATOM 393 C LYS A 35 9.480 -8.693 5.383 1.00 0.34 C ATOM 394 O LYS A 35 9.999 -8.541 6.490 1.00 0.58 O ATOM 395 CB LYS A 35 11.815 -8.770 4.444 1.00 0.33 C ATOM 396 CG LYS A 35 12.712 -9.211 3.289 1.00 0.54 C ATOM 397 CD LYS A 35 12.742 -8.184 2.166 1.00 1.10 C ATOM 398 CE LYS A 35 13.378 -8.737 0.901 1.00 0.95 C ATOM 399 NZ LYS A 35 14.782 -9.166 1.120 1.00 1.27 N ATOM 0 H LYS A 35 9.694 -8.155 2.233 1.00 0.26 H new ATOM 0 HA LYS A 35 10.108 -9.788 3.666 1.00 0.30 H new ATOM 0 HB2 LYS A 35 12.082 -7.753 4.731 1.00 0.33 H new ATOM 0 HB3 LYS A 35 12.010 -9.407 5.307 1.00 0.33 H new ATOM 0 HG2 LYS A 35 13.725 -9.374 3.658 1.00 0.54 H new ATOM 0 HG3 LYS A 35 12.358 -10.165 2.899 1.00 0.54 H new ATOM 0 HD2 LYS A 35 11.725 -7.857 1.947 1.00 1.10 H new ATOM 0 HD3 LYS A 35 13.296 -7.304 2.495 1.00 1.10 H new ATOM 0 HE2 LYS A 35 12.793 -9.584 0.543 1.00 0.95 H new ATOM 0 HE3 LYS A 35 13.350 -7.977 0.120 1.00 0.95 H new ATOM 0 HZ1 LYS A 35 15.196 -9.472 0.217 1.00 1.27 H new ATOM 0 HZ2 LYS A 35 15.333 -8.370 1.501 1.00 1.27 H new ATOM 0 HZ3 LYS A 35 14.802 -9.956 1.796 1.00 1.27 H new ATOM 413 N LEU A 36 8.176 -8.779 5.204 1.00 0.26 N ATOM 414 CA LEU A 36 7.226 -8.640 6.286 1.00 0.31 C ATOM 415 C LEU A 36 6.056 -9.565 6.021 1.00 0.34 C ATOM 416 O LEU A 36 6.024 -10.272 5.013 1.00 0.36 O ATOM 417 CB LEU A 36 6.745 -7.181 6.437 1.00 0.32 C ATOM 418 CG LEU A 36 6.696 -6.363 5.151 1.00 0.26 C ATOM 419 CD1 LEU A 36 5.780 -7.017 4.147 1.00 0.26 C ATOM 420 CD2 LEU A 36 6.230 -4.953 5.437 1.00 0.30 C ATOM 0 H LEU A 36 7.745 -8.949 4.295 1.00 0.26 H new ATOM 0 HA LEU A 36 7.711 -8.911 7.224 1.00 0.31 H new ATOM 0 HB2 LEU A 36 5.748 -7.191 6.878 1.00 0.32 H new ATOM 0 HB3 LEU A 36 7.401 -6.673 7.144 1.00 0.32 H new ATOM 0 HG LEU A 36 7.702 -6.320 4.733 1.00 0.26 H new ATOM 0 HD11 LEU A 36 5.756 -6.421 3.235 1.00 0.26 H new ATOM 0 HD12 LEU A 36 6.147 -8.017 3.917 1.00 0.26 H new ATOM 0 HD13 LEU A 36 4.775 -7.086 4.562 1.00 0.26 H new ATOM 0 HD21 LEU A 36 6.201 -4.384 4.508 1.00 0.30 H new ATOM 0 HD22 LEU A 36 5.233 -4.981 5.876 1.00 0.30 H new ATOM 0 HD23 LEU A 36 6.920 -4.476 6.133 1.00 0.30 H new ATOM 432 N ASP A 37 5.099 -9.547 6.906 1.00 0.41 N ATOM 433 CA ASP A 37 3.952 -10.429 6.810 1.00 0.47 C ATOM 434 C ASP A 37 2.720 -9.624 7.147 1.00 0.51 C ATOM 435 O ASP A 37 1.872 -10.024 7.942 1.00 1.00 O ATOM 436 CB ASP A 37 4.115 -11.621 7.758 1.00 0.54 C ATOM 437 CG ASP A 37 3.089 -12.710 7.514 1.00 0.68 C ATOM 438 OD1 ASP A 37 2.937 -13.134 6.347 1.00 0.73 O ATOM 439 OD2 ASP A 37 2.452 -13.166 8.486 1.00 0.85 O ATOM 0 H ASP A 37 5.085 -8.925 7.715 1.00 0.41 H new ATOM 0 HA ASP A 37 3.862 -10.832 5.801 1.00 0.47 H new ATOM 0 HB2 ASP A 37 5.115 -12.038 7.642 1.00 0.54 H new ATOM 0 HB3 ASP A 37 4.032 -11.274 8.788 1.00 0.54 H new ATOM 444 N LEU A 38 2.670 -8.455 6.547 1.00 0.26 N ATOM 445 CA LEU A 38 1.618 -7.502 6.797 1.00 0.26 C ATOM 446 C LEU A 38 0.340 -7.938 6.098 1.00 0.26 C ATOM 447 O LEU A 38 0.382 -8.573 5.042 1.00 0.32 O ATOM 448 CB LEU A 38 2.053 -6.126 6.293 1.00 0.32 C ATOM 449 CG LEU A 38 1.618 -5.780 4.889 1.00 0.25 C ATOM 450 CD1 LEU A 38 1.625 -4.279 4.724 1.00 0.26 C ATOM 451 CD2 LEU A 38 2.524 -6.445 3.870 1.00 0.34 C ATOM 0 H LEU A 38 3.363 -8.140 5.869 1.00 0.26 H new ATOM 0 HA LEU A 38 1.424 -7.449 7.868 1.00 0.26 H new ATOM 0 HB2 LEU A 38 1.662 -5.369 6.973 1.00 0.32 H new ATOM 0 HB3 LEU A 38 3.140 -6.067 6.343 1.00 0.32 H new ATOM 0 HG LEU A 38 0.607 -6.151 4.720 1.00 0.25 H new ATOM 0 HD11 LEU A 38 1.312 -4.023 3.712 1.00 0.26 H new ATOM 0 HD12 LEU A 38 0.937 -3.831 5.441 1.00 0.26 H new ATOM 0 HD13 LEU A 38 2.631 -3.898 4.900 1.00 0.26 H new ATOM 0 HD21 LEU A 38 2.194 -6.184 2.865 1.00 0.34 H new ATOM 0 HD22 LEU A 38 3.549 -6.103 4.016 1.00 0.34 H new ATOM 0 HD23 LEU A 38 2.481 -7.527 3.996 1.00 0.34 H new ATOM 463 N SER A 39 -0.790 -7.610 6.690 1.00 0.22 N ATOM 464 CA SER A 39 -2.063 -7.884 6.068 1.00 0.21 C ATOM 465 C SER A 39 -2.450 -6.718 5.169 1.00 0.17 C ATOM 466 O SER A 39 -1.791 -5.674 5.200 1.00 0.25 O ATOM 467 CB SER A 39 -3.127 -8.128 7.128 1.00 0.29 C ATOM 468 OG SER A 39 -2.690 -9.100 8.066 1.00 0.64 O ATOM 0 H SER A 39 -0.850 -7.154 7.600 1.00 0.22 H new ATOM 0 HA SER A 39 -1.982 -8.785 5.460 1.00 0.21 H new ATOM 0 HB2 SER A 39 -3.354 -7.195 7.643 1.00 0.29 H new ATOM 0 HB3 SER A 39 -4.049 -8.463 6.654 1.00 0.29 H new ATOM 0 HG SER A 39 -3.387 -9.241 8.740 1.00 0.64 H new ATOM 474 N VAL A 40 -3.496 -6.874 4.376 1.00 0.18 N ATOM 475 CA VAL A 40 -3.827 -5.873 3.389 1.00 0.15 C ATOM 476 C VAL A 40 -4.199 -4.563 4.054 1.00 0.15 C ATOM 477 O VAL A 40 -3.747 -3.509 3.633 1.00 0.13 O ATOM 478 CB VAL A 40 -4.953 -6.354 2.441 1.00 0.17 C ATOM 479 CG1 VAL A 40 -6.342 -5.861 2.845 1.00 0.19 C ATOM 480 CG2 VAL A 40 -4.623 -5.935 1.039 1.00 0.17 C ATOM 0 H VAL A 40 -4.123 -7.678 4.399 1.00 0.18 H new ATOM 0 HA VAL A 40 -2.939 -5.707 2.780 1.00 0.15 H new ATOM 0 HB VAL A 40 -4.999 -7.441 2.510 1.00 0.17 H new ATOM 0 HG11 VAL A 40 -7.081 -6.236 2.137 1.00 0.19 H new ATOM 0 HG12 VAL A 40 -6.580 -6.224 3.845 1.00 0.19 H new ATOM 0 HG13 VAL A 40 -6.356 -4.771 2.842 1.00 0.19 H new ATOM 0 HG21 VAL A 40 -5.411 -6.270 0.364 1.00 0.17 H new ATOM 0 HG22 VAL A 40 -4.543 -4.849 0.993 1.00 0.17 H new ATOM 0 HG23 VAL A 40 -3.675 -6.382 0.739 1.00 0.17 H new ATOM 490 N GLU A 41 -4.981 -4.655 5.115 1.00 0.17 N ATOM 491 CA GLU A 41 -5.441 -3.485 5.843 1.00 0.17 C ATOM 492 C GLU A 41 -4.274 -2.540 6.146 1.00 0.14 C ATOM 493 O GLU A 41 -4.348 -1.343 5.863 1.00 0.14 O ATOM 494 CB GLU A 41 -6.133 -3.929 7.129 1.00 0.24 C ATOM 495 CG GLU A 41 -7.270 -4.911 6.883 1.00 0.30 C ATOM 496 CD GLU A 41 -7.834 -5.497 8.161 1.00 0.46 C ATOM 497 OE1 GLU A 41 -8.701 -4.849 8.783 1.00 0.82 O ATOM 498 OE2 GLU A 41 -7.411 -6.601 8.551 1.00 0.65 O ATOM 0 H GLU A 41 -5.315 -5.541 5.496 1.00 0.17 H new ATOM 0 HA GLU A 41 -6.155 -2.938 5.227 1.00 0.17 H new ATOM 0 HB2 GLU A 41 -5.399 -4.390 7.790 1.00 0.24 H new ATOM 0 HB3 GLU A 41 -6.523 -3.053 7.647 1.00 0.24 H new ATOM 0 HG2 GLU A 41 -8.068 -4.405 6.339 1.00 0.30 H new ATOM 0 HG3 GLU A 41 -6.912 -5.720 6.246 1.00 0.30 H new ATOM 505 N ASP A 42 -3.202 -3.091 6.710 1.00 0.15 N ATOM 506 CA ASP A 42 -1.978 -2.337 6.956 1.00 0.16 C ATOM 507 C ASP A 42 -1.446 -1.683 5.685 1.00 0.13 C ATOM 508 O ASP A 42 -1.091 -0.505 5.693 1.00 0.16 O ATOM 509 CB ASP A 42 -0.904 -3.250 7.544 1.00 0.23 C ATOM 510 CG ASP A 42 -1.272 -3.786 8.909 1.00 0.43 C ATOM 511 OD1 ASP A 42 -1.917 -4.851 8.977 1.00 0.57 O ATOM 512 OD2 ASP A 42 -0.909 -3.150 9.922 1.00 0.66 O ATOM 0 H ASP A 42 -3.158 -4.066 7.007 1.00 0.15 H new ATOM 0 HA ASP A 42 -2.223 -1.547 7.666 1.00 0.16 H new ATOM 0 HB2 ASP A 42 -0.733 -4.085 6.865 1.00 0.23 H new ATOM 0 HB3 ASP A 42 0.034 -2.700 7.616 1.00 0.23 H new ATOM 517 N PHE A 43 -1.394 -2.451 4.599 1.00 0.11 N ATOM 518 CA PHE A 43 -0.944 -1.929 3.312 1.00 0.10 C ATOM 519 C PHE A 43 -1.803 -0.755 2.904 1.00 0.08 C ATOM 520 O PHE A 43 -1.303 0.315 2.550 1.00 0.09 O ATOM 521 CB PHE A 43 -1.030 -3.005 2.223 1.00 0.12 C ATOM 522 CG PHE A 43 -0.781 -2.495 0.815 1.00 0.11 C ATOM 523 CD1 PHE A 43 -1.733 -1.728 0.168 1.00 0.20 C ATOM 524 CD2 PHE A 43 0.409 -2.775 0.143 1.00 0.11 C ATOM 525 CE1 PHE A 43 -1.507 -1.251 -1.109 1.00 0.23 C ATOM 526 CE2 PHE A 43 0.636 -2.305 -1.127 1.00 0.13 C ATOM 527 CZ PHE A 43 -0.331 -1.583 -1.772 1.00 0.17 C ATOM 0 H PHE A 43 -1.658 -3.436 4.585 1.00 0.11 H new ATOM 0 HA PHE A 43 0.094 -1.615 3.422 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -0.306 -3.788 2.446 1.00 0.12 H new ATOM 0 HB3 PHE A 43 -2.018 -3.464 2.260 1.00 0.12 H new ATOM 0 HD1 PHE A 43 -2.663 -1.499 0.667 1.00 0.20 H new ATOM 0 HD2 PHE A 43 1.165 -3.372 0.630 1.00 0.11 H new ATOM 0 HE1 PHE A 43 -2.241 -0.622 -1.590 1.00 0.23 H new ATOM 0 HE2 PHE A 43 1.578 -2.505 -1.617 1.00 0.13 H new ATOM 0 HZ PHE A 43 -0.181 -1.271 -2.795 1.00 0.17 H new ATOM 537 N LEU A 44 -3.103 -1.008 2.906 1.00 0.09 N ATOM 538 CA LEU A 44 -4.095 -0.046 2.467 1.00 0.11 C ATOM 539 C LEU A 44 -3.889 1.271 3.182 1.00 0.11 C ATOM 540 O LEU A 44 -4.046 2.323 2.583 1.00 0.14 O ATOM 541 CB LEU A 44 -5.515 -0.601 2.687 1.00 0.13 C ATOM 542 CG LEU A 44 -5.716 -2.046 2.223 1.00 0.14 C ATOM 543 CD1 LEU A 44 -7.157 -2.313 1.879 1.00 0.17 C ATOM 544 CD2 LEU A 44 -4.842 -2.383 1.039 1.00 0.15 C ATOM 0 H LEU A 44 -3.500 -1.895 3.216 1.00 0.09 H new ATOM 0 HA LEU A 44 -3.977 0.132 1.398 1.00 0.11 H new ATOM 0 HB2 LEU A 44 -5.755 -0.538 3.748 1.00 0.13 H new ATOM 0 HB3 LEU A 44 -6.225 0.037 2.161 1.00 0.13 H new ATOM 0 HG LEU A 44 -5.426 -2.685 3.057 1.00 0.14 H new ATOM 0 HD11 LEU A 44 -7.268 -3.347 1.553 1.00 0.17 H new ATOM 0 HD12 LEU A 44 -7.779 -2.141 2.758 1.00 0.17 H new ATOM 0 HD13 LEU A 44 -7.470 -1.644 1.077 1.00 0.17 H new ATOM 0 HD21 LEU A 44 -5.015 -3.417 0.741 1.00 0.15 H new ATOM 0 HD22 LEU A 44 -5.084 -1.721 0.208 1.00 0.15 H new ATOM 0 HD23 LEU A 44 -3.795 -2.255 1.312 1.00 0.15 H new ATOM 556 N MET A 45 -3.474 1.192 4.440 1.00 0.12 N ATOM 557 CA MET A 45 -3.138 2.388 5.217 1.00 0.14 C ATOM 558 C MET A 45 -1.915 3.086 4.635 1.00 0.11 C ATOM 559 O MET A 45 -1.968 4.267 4.295 1.00 0.12 O ATOM 560 CB MET A 45 -2.852 2.046 6.678 1.00 0.20 C ATOM 561 CG MET A 45 -4.019 1.424 7.407 1.00 0.32 C ATOM 562 SD MET A 45 -3.809 1.456 9.202 1.00 0.55 S ATOM 563 CE MET A 45 -2.246 0.604 9.392 1.00 1.27 C ATOM 0 H MET A 45 -3.361 0.315 4.948 1.00 0.12 H new ATOM 0 HA MET A 45 -4.003 3.050 5.167 1.00 0.14 H new ATOM 0 HB2 MET A 45 -2.005 1.361 6.720 1.00 0.20 H new ATOM 0 HB3 MET A 45 -2.554 2.955 7.201 1.00 0.20 H new ATOM 0 HG2 MET A 45 -4.934 1.954 7.142 1.00 0.32 H new ATOM 0 HG3 MET A 45 -4.142 0.392 7.077 1.00 0.32 H new ATOM 0 HE1 MET A 45 -2.418 -0.378 9.832 1.00 1.27 H new ATOM 0 HE2 MET A 45 -1.775 0.487 8.416 1.00 1.27 H new ATOM 0 HE3 MET A 45 -1.592 1.184 10.043 1.00 1.27 H new ATOM 573 N LEU A 46 -0.813 2.343 4.546 1.00 0.10 N ATOM 574 CA LEU A 46 0.446 2.860 4.002 1.00 0.11 C ATOM 575 C LEU A 46 0.217 3.584 2.683 1.00 0.12 C ATOM 576 O LEU A 46 0.569 4.757 2.525 1.00 0.14 O ATOM 577 CB LEU A 46 1.444 1.720 3.765 1.00 0.12 C ATOM 578 CG LEU A 46 1.650 0.759 4.933 1.00 0.12 C ATOM 579 CD1 LEU A 46 2.807 -0.177 4.649 1.00 0.14 C ATOM 580 CD2 LEU A 46 1.889 1.523 6.220 1.00 0.12 C ATOM 0 H LEU A 46 -0.765 1.370 4.847 1.00 0.10 H new ATOM 0 HA LEU A 46 0.850 3.559 4.734 1.00 0.11 H new ATOM 0 HB2 LEU A 46 1.110 1.145 2.901 1.00 0.12 H new ATOM 0 HB3 LEU A 46 2.408 2.156 3.504 1.00 0.12 H new ATOM 0 HG LEU A 46 0.744 0.165 5.052 1.00 0.12 H new ATOM 0 HD11 LEU A 46 2.941 -0.856 5.491 1.00 0.14 H new ATOM 0 HD12 LEU A 46 2.596 -0.753 3.748 1.00 0.14 H new ATOM 0 HD13 LEU A 46 3.718 0.404 4.503 1.00 0.14 H new ATOM 0 HD21 LEU A 46 2.033 0.819 7.040 1.00 0.12 H new ATOM 0 HD22 LEU A 46 2.778 2.144 6.114 1.00 0.12 H new ATOM 0 HD23 LEU A 46 1.027 2.156 6.433 1.00 0.12 H new ATOM 592 N ARG A 47 -0.385 2.870 1.747 1.00 0.12 N ATOM 593 CA ARG A 47 -0.675 3.410 0.432 1.00 0.15 C ATOM 594 C ARG A 47 -1.623 4.604 0.529 1.00 0.15 C ATOM 595 O ARG A 47 -1.370 5.637 -0.080 1.00 0.20 O ATOM 596 CB ARG A 47 -1.251 2.304 -0.456 1.00 0.25 C ATOM 597 CG ARG A 47 -2.424 2.736 -1.314 1.00 0.91 C ATOM 598 CD ARG A 47 -3.622 1.830 -1.101 1.00 0.40 C ATOM 599 NE ARG A 47 -4.859 2.419 -1.610 1.00 1.16 N ATOM 600 CZ ARG A 47 -5.123 2.605 -2.901 1.00 1.30 C ATOM 601 NH1 ARG A 47 -4.210 2.320 -3.818 1.00 1.51 N ATOM 602 NH2 ARG A 47 -6.305 3.078 -3.275 1.00 2.08 N ATOM 0 H ARG A 47 -0.685 1.904 1.877 1.00 0.12 H new ATOM 0 HA ARG A 47 0.248 3.773 -0.020 1.00 0.15 H new ATOM 0 HB2 ARG A 47 -0.461 1.928 -1.106 1.00 0.25 H new ATOM 0 HB3 ARG A 47 -1.566 1.474 0.177 1.00 0.25 H new ATOM 0 HG2 ARG A 47 -2.695 3.764 -1.074 1.00 0.91 H new ATOM 0 HG3 ARG A 47 -2.135 2.720 -2.365 1.00 0.91 H new ATOM 0 HD2 ARG A 47 -3.446 0.875 -1.597 1.00 0.40 H new ATOM 0 HD3 ARG A 47 -3.732 1.621 -0.037 1.00 0.40 H new ATOM 0 HE ARG A 47 -5.565 2.706 -0.932 1.00 1.16 H new ATOM 0 HH11 ARG A 47 -3.300 1.956 -3.536 1.00 1.51 H new ATOM 0 HH12 ARG A 47 -4.417 2.464 -4.806 1.00 1.51 H new ATOM 0 HH21 ARG A 47 -7.011 3.299 -2.573 1.00 2.08 H new ATOM 0 HH22 ARG A 47 -6.507 3.221 -4.265 1.00 2.08 H new ATOM 616 N HIS A 48 -2.729 4.423 1.257 1.00 0.14 N ATOM 617 CA HIS A 48 -3.655 5.518 1.563 1.00 0.15 C ATOM 618 C HIS A 48 -2.906 6.793 1.880 1.00 0.17 C ATOM 619 O HIS A 48 -3.011 7.761 1.151 1.00 0.20 O ATOM 620 CB HIS A 48 -4.571 5.166 2.739 1.00 0.18 C ATOM 621 CG HIS A 48 -5.850 4.504 2.342 1.00 0.21 C ATOM 622 ND1 HIS A 48 -6.454 4.394 1.139 1.00 0.41 N flip ATOM 623 CD2 HIS A 48 -6.648 3.823 3.234 1.00 0.21 C flip ATOM 624 CE1 HIS A 48 -7.590 3.648 1.324 1.00 0.47 C flip ATOM 625 NE2 HIS A 48 -7.683 3.316 2.598 1.00 0.31 N flip ATOM 0 H HIS A 48 -3.006 3.522 1.648 1.00 0.14 H new ATOM 0 HA HIS A 48 -4.266 5.672 0.674 1.00 0.15 H new ATOM 0 HB2 HIS A 48 -4.031 4.509 3.421 1.00 0.18 H new ATOM 0 HB3 HIS A 48 -4.802 6.077 3.290 1.00 0.18 H new ATOM 0 HD2 HIS A 48 -6.455 3.721 4.292 1.00 0.21 H new ATOM 0 HE1 HIS A 48 -8.295 3.376 0.552 1.00 0.47 H new ATOM 0 HE2 HIS A 48 -8.429 2.762 3.018 1.00 0.31 H new ATOM 634 N ARG A 49 -2.093 6.767 2.919 1.00 0.17 N ATOM 635 CA ARG A 49 -1.456 7.983 3.403 1.00 0.18 C ATOM 636 C ARG A 49 -0.611 8.630 2.305 1.00 0.22 C ATOM 637 O ARG A 49 -0.645 9.842 2.115 1.00 0.28 O ATOM 638 CB ARG A 49 -0.612 7.675 4.620 1.00 0.16 C ATOM 639 CG ARG A 49 -1.394 6.944 5.690 1.00 0.17 C ATOM 640 CD ARG A 49 -0.650 6.967 6.995 1.00 0.17 C ATOM 641 NE ARG A 49 -0.936 5.791 7.816 1.00 0.29 N ATOM 642 CZ ARG A 49 -1.373 5.845 9.077 1.00 0.52 C ATOM 643 NH1 ARG A 49 -1.610 7.016 9.660 1.00 0.69 N ATOM 644 NH2 ARG A 49 -1.567 4.725 9.758 1.00 0.68 N ATOM 0 H ARG A 49 -1.857 5.924 3.443 1.00 0.17 H new ATOM 0 HA ARG A 49 -2.232 8.694 3.687 1.00 0.18 H new ATOM 0 HB2 ARG A 49 0.245 7.070 4.322 1.00 0.16 H new ATOM 0 HB3 ARG A 49 -0.219 8.604 5.031 1.00 0.16 H new ATOM 0 HG2 ARG A 49 -2.372 7.408 5.814 1.00 0.17 H new ATOM 0 HG3 ARG A 49 -1.567 5.913 5.382 1.00 0.17 H new ATOM 0 HD2 ARG A 49 0.421 7.019 6.800 1.00 0.17 H new ATOM 0 HD3 ARG A 49 -0.918 7.867 7.548 1.00 0.17 H new ATOM 0 HE ARG A 49 -0.793 4.871 7.399 1.00 0.29 H new ATOM 0 HH11 ARG A 49 -1.458 7.883 9.144 1.00 0.69 H new ATOM 0 HH12 ARG A 49 -1.944 7.048 10.623 1.00 0.69 H new ATOM 0 HH21 ARG A 49 -1.383 3.823 9.319 1.00 0.68 H new ATOM 0 HH22 ARG A 49 -1.901 4.765 10.721 1.00 0.68 H new ATOM 658 N ALA A 50 0.130 7.800 1.588 1.00 0.24 N ATOM 659 CA ALA A 50 0.927 8.256 0.450 1.00 0.31 C ATOM 660 C ALA A 50 0.039 8.887 -0.629 1.00 0.35 C ATOM 661 O ALA A 50 0.254 10.030 -1.039 1.00 0.42 O ATOM 662 CB ALA A 50 1.746 7.109 -0.122 1.00 0.34 C ATOM 0 H ALA A 50 0.199 6.799 1.772 1.00 0.24 H new ATOM 0 HA ALA A 50 1.615 9.024 0.804 1.00 0.31 H new ATOM 0 HB1 ALA A 50 2.333 7.467 -0.968 1.00 0.34 H new ATOM 0 HB2 ALA A 50 2.416 6.722 0.646 1.00 0.34 H new ATOM 0 HB3 ALA A 50 1.077 6.315 -0.454 1.00 0.34 H new ATOM 668 N ALA A 51 -0.949 8.126 -1.093 1.00 0.34 N ATOM 669 CA ALA A 51 -1.926 8.597 -2.063 1.00 0.43 C ATOM 670 C ALA A 51 -2.618 9.878 -1.611 1.00 0.41 C ATOM 671 O ALA A 51 -2.721 10.840 -2.371 1.00 0.47 O ATOM 672 CB ALA A 51 -2.964 7.511 -2.303 1.00 0.52 C ATOM 0 H ALA A 51 -1.093 7.159 -0.803 1.00 0.34 H new ATOM 0 HA ALA A 51 -1.393 8.823 -2.987 1.00 0.43 H new ATOM 0 HB1 ALA A 51 -3.697 7.862 -3.029 1.00 0.52 H new ATOM 0 HB2 ALA A 51 -2.473 6.617 -2.686 1.00 0.52 H new ATOM 0 HB3 ALA A 51 -3.467 7.275 -1.365 1.00 0.52 H new ATOM 678 N LEU A 52 -3.078 9.887 -0.372 1.00 0.36 N ATOM 679 CA LEU A 52 -3.912 10.972 0.124 1.00 0.39 C ATOM 680 C LEU A 52 -3.062 12.179 0.510 1.00 0.40 C ATOM 681 O LEU A 52 -3.080 13.201 -0.178 1.00 0.46 O ATOM 682 CB LEU A 52 -4.753 10.495 1.313 1.00 0.39 C ATOM 683 CG LEU A 52 -5.374 9.107 1.139 1.00 0.36 C ATOM 684 CD1 LEU A 52 -6.079 8.661 2.404 1.00 0.39 C ATOM 685 CD2 LEU A 52 -6.317 9.089 -0.047 1.00 0.43 C ATOM 0 H LEU A 52 -2.888 9.154 0.312 1.00 0.36 H new ATOM 0 HA LEU A 52 -4.587 11.280 -0.675 1.00 0.39 H new ATOM 0 HB2 LEU A 52 -4.127 10.489 2.205 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -5.551 11.216 1.489 1.00 0.39 H new ATOM 0 HG LEU A 52 -4.569 8.398 0.943 1.00 0.36 H new ATOM 0 HD11 LEU A 52 -6.510 7.672 2.251 1.00 0.39 H new ATOM 0 HD12 LEU A 52 -5.363 8.621 3.225 1.00 0.39 H new ATOM 0 HD13 LEU A 52 -6.871 9.369 2.648 1.00 0.39 H new ATOM 0 HD21 LEU A 52 -6.748 8.094 -0.154 1.00 0.43 H new ATOM 0 HD22 LEU A 52 -7.115 9.815 0.111 1.00 0.43 H new ATOM 0 HD23 LEU A 52 -5.767 9.346 -0.953 1.00 0.43 H new ATOM 697 N GLY A 53 -2.316 12.059 1.601 1.00 0.36 N ATOM 698 CA GLY A 53 -1.417 13.125 2.003 1.00 0.37 C ATOM 699 C GLY A 53 -1.027 13.031 3.466 1.00 0.36 C ATOM 700 O GLY A 53 -1.077 14.022 4.195 1.00 0.55 O ATOM 0 H GLY A 53 -2.317 11.244 2.214 1.00 0.36 H new ATOM 0 HA2 GLY A 53 -0.518 13.090 1.387 1.00 0.37 H new ATOM 0 HA3 GLY A 53 -1.893 14.088 1.818 1.00 0.37 H new ATOM 704 N ALA A 54 -0.639 11.841 3.902 1.00 0.30 N ATOM 705 CA ALA A 54 -0.246 11.618 5.284 1.00 0.27 C ATOM 706 C ALA A 54 1.105 10.917 5.340 1.00 0.23 C ATOM 707 O ALA A 54 1.428 10.105 4.472 1.00 0.24 O ATOM 708 CB ALA A 54 -1.310 10.817 6.012 1.00 0.29 C ATOM 0 H ALA A 54 -0.588 11.010 3.313 1.00 0.30 H new ATOM 0 HA ALA A 54 -0.149 12.581 5.785 1.00 0.27 H new ATOM 0 HB1 ALA A 54 -1.002 10.658 7.045 1.00 0.29 H new ATOM 0 HB2 ALA A 54 -2.253 11.364 5.994 1.00 0.29 H new ATOM 0 HB3 ALA A 54 -1.440 9.853 5.520 1.00 0.29 H new ATOM 714 N ASP A 55 1.892 11.233 6.357 1.00 0.24 N ATOM 715 CA ASP A 55 3.275 10.772 6.421 1.00 0.24 C ATOM 716 C ASP A 55 3.580 9.993 7.697 1.00 0.21 C ATOM 717 O ASP A 55 4.565 10.273 8.380 1.00 0.25 O ATOM 718 CB ASP A 55 4.241 11.954 6.300 1.00 0.33 C ATOM 719 CG ASP A 55 4.309 12.524 4.898 1.00 1.21 C ATOM 720 OD1 ASP A 55 3.511 13.433 4.582 1.00 1.37 O ATOM 721 OD2 ASP A 55 5.154 12.061 4.102 1.00 1.93 O ATOM 0 H ASP A 55 1.600 11.805 7.149 1.00 0.24 H new ATOM 0 HA ASP A 55 3.413 10.092 5.580 1.00 0.24 H new ATOM 0 HB2 ASP A 55 3.933 12.739 6.991 1.00 0.33 H new ATOM 0 HB3 ASP A 55 5.237 11.634 6.605 1.00 0.33 H new ATOM 726 N ASP A 56 2.728 9.038 8.036 1.00 0.19 N ATOM 727 CA ASP A 56 3.068 8.062 9.073 1.00 0.22 C ATOM 728 C ASP A 56 4.222 7.194 8.589 1.00 0.17 C ATOM 729 O ASP A 56 4.185 6.706 7.469 1.00 0.21 O ATOM 730 CB ASP A 56 1.867 7.182 9.411 1.00 0.30 C ATOM 731 CG ASP A 56 2.219 6.060 10.368 1.00 0.65 C ATOM 732 OD1 ASP A 56 2.144 6.271 11.598 1.00 0.86 O ATOM 733 OD2 ASP A 56 2.578 4.961 9.898 1.00 0.93 O ATOM 0 H ASP A 56 1.806 8.914 7.618 1.00 0.19 H new ATOM 0 HA ASP A 56 3.361 8.600 9.975 1.00 0.22 H new ATOM 0 HB2 ASP A 56 1.082 7.797 9.851 1.00 0.30 H new ATOM 0 HB3 ASP A 56 1.462 6.758 8.492 1.00 0.30 H new ATOM 738 N ASN A 57 5.254 7.042 9.413 1.00 0.23 N ATOM 739 CA ASN A 57 6.491 6.387 9.001 1.00 0.20 C ATOM 740 C ASN A 57 6.310 5.097 8.201 1.00 0.17 C ATOM 741 O ASN A 57 7.003 4.904 7.213 1.00 0.18 O ATOM 742 CB ASN A 57 7.402 6.114 10.185 1.00 0.25 C ATOM 743 CG ASN A 57 6.838 5.116 11.184 1.00 0.35 C ATOM 744 OD1 ASN A 57 6.107 5.481 12.104 1.00 0.70 O ATOM 745 ND2 ASN A 57 7.197 3.852 11.029 1.00 0.47 N ATOM 0 H ASN A 57 5.257 7.367 10.380 1.00 0.23 H new ATOM 0 HA ASN A 57 6.951 7.108 8.325 1.00 0.20 H new ATOM 0 HB2 ASN A 57 8.358 5.742 9.816 1.00 0.25 H new ATOM 0 HB3 ASN A 57 7.603 7.054 10.700 1.00 0.25 H new ATOM 0 HD21 ASN A 57 6.866 3.144 11.684 1.00 0.47 H new ATOM 0 HD22 ASN A 57 7.805 3.586 10.254 1.00 0.47 H new ATOM 752 N ASP A 58 5.406 4.214 8.591 1.00 0.18 N ATOM 753 CA ASP A 58 5.273 2.951 7.866 1.00 0.19 C ATOM 754 C ASP A 58 4.779 3.229 6.462 1.00 0.16 C ATOM 755 O ASP A 58 5.178 2.580 5.496 1.00 0.19 O ATOM 756 CB ASP A 58 4.355 1.978 8.604 1.00 0.22 C ATOM 757 CG ASP A 58 5.042 1.356 9.803 1.00 1.28 C ATOM 758 OD1 ASP A 58 6.143 0.792 9.641 1.00 2.31 O ATOM 759 OD2 ASP A 58 4.481 1.429 10.921 1.00 1.35 O ATOM 0 H ASP A 58 4.770 4.336 9.379 1.00 0.18 H new ATOM 0 HA ASP A 58 6.250 2.471 7.806 1.00 0.19 H new ATOM 0 HB2 ASP A 58 3.457 2.502 8.931 1.00 0.22 H new ATOM 0 HB3 ASP A 58 4.034 1.192 7.921 1.00 0.22 H new ATOM 764 N ALA A 59 3.931 4.228 6.375 1.00 0.13 N ATOM 765 CA ALA A 59 3.458 4.732 5.101 1.00 0.11 C ATOM 766 C ALA A 59 4.584 5.391 4.313 1.00 0.12 C ATOM 767 O ALA A 59 4.621 5.295 3.087 1.00 0.13 O ATOM 768 CB ALA A 59 2.328 5.714 5.303 1.00 0.10 C ATOM 0 H ALA A 59 3.548 4.716 7.185 1.00 0.13 H new ATOM 0 HA ALA A 59 3.091 3.881 4.527 1.00 0.11 H new ATOM 0 HB1 ALA A 59 1.987 6.081 4.335 1.00 0.10 H new ATOM 0 HB2 ALA A 59 1.503 5.219 5.815 1.00 0.10 H new ATOM 0 HB3 ALA A 59 2.678 6.552 5.906 1.00 0.10 H new ATOM 774 N VAL A 60 5.513 6.052 5.006 1.00 0.14 N ATOM 775 CA VAL A 60 6.581 6.754 4.309 1.00 0.17 C ATOM 776 C VAL A 60 7.605 5.762 3.783 1.00 0.18 C ATOM 777 O VAL A 60 8.128 5.922 2.683 1.00 0.20 O ATOM 778 CB VAL A 60 7.293 7.829 5.171 1.00 0.21 C ATOM 779 CG1 VAL A 60 6.288 8.655 5.948 1.00 0.22 C ATOM 780 CG2 VAL A 60 8.347 7.237 6.092 1.00 0.25 C ATOM 0 H VAL A 60 5.545 6.114 6.024 1.00 0.14 H new ATOM 0 HA VAL A 60 6.103 7.283 3.485 1.00 0.17 H new ATOM 0 HB VAL A 60 7.819 8.488 4.480 1.00 0.21 H new ATOM 0 HG11 VAL A 60 6.813 9.401 6.544 1.00 0.22 H new ATOM 0 HG12 VAL A 60 5.613 9.155 5.253 1.00 0.22 H new ATOM 0 HG13 VAL A 60 5.713 8.004 6.607 1.00 0.22 H new ATOM 0 HG21 VAL A 60 8.813 8.034 6.671 1.00 0.25 H new ATOM 0 HG22 VAL A 60 7.879 6.522 6.769 1.00 0.25 H new ATOM 0 HG23 VAL A 60 9.106 6.729 5.497 1.00 0.25 H new ATOM 790 N LYS A 61 7.887 4.736 4.582 1.00 0.19 N ATOM 791 CA LYS A 61 8.767 3.661 4.172 1.00 0.22 C ATOM 792 C LYS A 61 8.154 2.911 3.004 1.00 0.20 C ATOM 793 O LYS A 61 8.852 2.487 2.083 1.00 0.28 O ATOM 794 CB LYS A 61 8.979 2.732 5.351 1.00 0.29 C ATOM 795 CG LYS A 61 9.542 3.448 6.566 1.00 0.37 C ATOM 796 CD LYS A 61 9.124 2.761 7.861 1.00 0.49 C ATOM 797 CE LYS A 61 9.234 1.250 7.754 1.00 1.13 C ATOM 798 NZ LYS A 61 8.854 0.562 9.020 1.00 1.71 N ATOM 0 H LYS A 61 7.511 4.632 5.525 1.00 0.19 H new ATOM 0 HA LYS A 61 9.728 4.063 3.851 1.00 0.22 H new ATOM 0 HB2 LYS A 61 8.030 2.266 5.616 1.00 0.29 H new ATOM 0 HB3 LYS A 61 9.658 1.930 5.060 1.00 0.29 H new ATOM 0 HG2 LYS A 61 10.630 3.476 6.502 1.00 0.37 H new ATOM 0 HG3 LYS A 61 9.197 4.482 6.573 1.00 0.37 H new ATOM 0 HD2 LYS A 61 9.751 3.115 8.680 1.00 0.49 H new ATOM 0 HD3 LYS A 61 8.097 3.035 8.104 1.00 0.49 H new ATOM 0 HE2 LYS A 61 8.593 0.898 6.946 1.00 1.13 H new ATOM 0 HE3 LYS A 61 10.257 0.981 7.490 1.00 1.13 H new ATOM 0 HZ1 LYS A 61 9.026 -0.459 8.925 1.00 1.71 H new ATOM 0 HZ2 LYS A 61 9.425 0.938 9.804 1.00 1.71 H new ATOM 0 HZ3 LYS A 61 7.846 0.727 9.216 1.00 1.71 H new ATOM 812 N PHE A 62 6.836 2.771 3.053 1.00 0.14 N ATOM 813 CA PHE A 62 6.088 2.185 1.964 1.00 0.13 C ATOM 814 C PHE A 62 6.279 3.024 0.723 1.00 0.13 C ATOM 815 O PHE A 62 6.701 2.530 -0.314 1.00 0.15 O ATOM 816 CB PHE A 62 4.601 2.118 2.308 1.00 0.14 C ATOM 817 CG PHE A 62 3.756 1.564 1.198 1.00 0.14 C ATOM 818 CD1 PHE A 62 3.541 0.197 1.073 1.00 0.16 C ATOM 819 CD2 PHE A 62 3.168 2.414 0.286 1.00 0.15 C ATOM 820 CE1 PHE A 62 2.755 -0.303 0.058 1.00 0.18 C ATOM 821 CE2 PHE A 62 2.378 1.920 -0.729 1.00 0.16 C ATOM 822 CZ PHE A 62 2.217 0.524 -0.861 1.00 0.17 C ATOM 0 H PHE A 62 6.264 3.060 3.846 1.00 0.14 H new ATOM 0 HA PHE A 62 6.452 1.172 1.791 1.00 0.13 H new ATOM 0 HB2 PHE A 62 4.469 1.502 3.197 1.00 0.14 H new ATOM 0 HB3 PHE A 62 4.248 3.119 2.558 1.00 0.14 H new ATOM 0 HD1 PHE A 62 3.995 -0.482 1.780 1.00 0.16 H new ATOM 0 HD2 PHE A 62 3.328 3.479 0.368 1.00 0.15 H new ATOM 0 HE1 PHE A 62 2.568 -1.365 -0.002 1.00 0.18 H new ATOM 0 HE2 PHE A 62 1.887 2.594 -1.416 1.00 0.16 H new ATOM 0 HZ PHE A 62 1.664 0.119 -1.696 1.00 0.17 H new ATOM 832 N ARG A 63 5.947 4.300 0.850 1.00 0.12 N ATOM 833 CA ARG A 63 6.115 5.264 -0.217 1.00 0.15 C ATOM 834 C ARG A 63 7.515 5.196 -0.813 1.00 0.14 C ATOM 835 O ARG A 63 7.668 4.910 -1.990 1.00 0.16 O ATOM 836 CB ARG A 63 5.814 6.657 0.361 1.00 0.21 C ATOM 837 CG ARG A 63 6.230 7.850 -0.489 1.00 0.42 C ATOM 838 CD ARG A 63 7.690 8.224 -0.247 1.00 0.39 C ATOM 839 NE ARG A 63 7.981 9.603 -0.606 1.00 0.76 N ATOM 840 CZ ARG A 63 9.146 10.207 -0.372 1.00 1.06 C ATOM 841 NH1 ARG A 63 10.135 9.559 0.237 1.00 1.44 N ATOM 842 NH2 ARG A 63 9.321 11.470 -0.743 1.00 1.37 N ATOM 0 H ARG A 63 5.551 4.694 1.703 1.00 0.12 H new ATOM 0 HA ARG A 63 5.428 5.043 -1.034 1.00 0.15 H new ATOM 0 HB2 ARG A 63 4.742 6.726 0.544 1.00 0.21 H new ATOM 0 HB3 ARG A 63 6.308 6.739 1.329 1.00 0.21 H new ATOM 0 HG2 ARG A 63 6.083 7.616 -1.543 1.00 0.42 H new ATOM 0 HG3 ARG A 63 5.591 8.703 -0.259 1.00 0.42 H new ATOM 0 HD2 ARG A 63 7.932 8.067 0.804 1.00 0.39 H new ATOM 0 HD3 ARG A 63 8.332 7.559 -0.824 1.00 0.39 H new ATOM 0 HE ARG A 63 7.247 10.142 -1.066 1.00 0.76 H new ATOM 0 HH11 ARG A 63 10.006 8.590 0.530 1.00 1.44 H new ATOM 0 HH12 ARG A 63 11.023 10.031 0.411 1.00 1.44 H new ATOM 0 HH21 ARG A 63 8.565 11.975 -1.206 1.00 1.37 H new ATOM 0 HH22 ARG A 63 10.211 11.935 -0.565 1.00 1.37 H new ATOM 856 N SER A 64 8.516 5.462 0.007 1.00 0.13 N ATOM 857 CA SER A 64 9.905 5.475 -0.450 1.00 0.16 C ATOM 858 C SER A 64 10.282 4.219 -1.244 1.00 0.17 C ATOM 859 O SER A 64 10.857 4.311 -2.330 1.00 0.28 O ATOM 860 CB SER A 64 10.836 5.664 0.743 1.00 0.21 C ATOM 861 OG SER A 64 10.573 6.903 1.382 1.00 1.30 O ATOM 0 H SER A 64 8.398 5.673 0.998 1.00 0.13 H new ATOM 0 HA SER A 64 10.016 6.314 -1.137 1.00 0.16 H new ATOM 0 HB2 SER A 64 10.701 4.846 1.451 1.00 0.21 H new ATOM 0 HB3 SER A 64 11.874 5.631 0.412 1.00 0.21 H new ATOM 0 HG SER A 64 9.752 6.830 1.912 1.00 1.30 H new ATOM 867 N TRP A 65 9.941 3.056 -0.714 1.00 0.13 N ATOM 868 CA TRP A 65 10.232 1.792 -1.377 1.00 0.14 C ATOM 869 C TRP A 65 9.392 1.620 -2.647 1.00 0.13 C ATOM 870 O TRP A 65 9.923 1.365 -3.728 1.00 0.15 O ATOM 871 CB TRP A 65 10.009 0.648 -0.380 1.00 0.17 C ATOM 872 CG TRP A 65 9.697 -0.683 -0.992 1.00 0.17 C ATOM 873 CD1 TRP A 65 10.571 -1.619 -1.447 1.00 0.20 C ATOM 874 CD2 TRP A 65 8.398 -1.221 -1.190 1.00 0.16 C ATOM 875 NE1 TRP A 65 9.882 -2.718 -1.909 1.00 0.19 N ATOM 876 CE2 TRP A 65 8.541 -2.487 -1.770 1.00 0.16 C ATOM 877 CE3 TRP A 65 7.131 -0.738 -0.928 1.00 0.19 C ATOM 878 CZ2 TRP A 65 7.444 -3.282 -2.095 1.00 0.17 C ATOM 879 CZ3 TRP A 65 6.042 -1.520 -1.247 1.00 0.23 C ATOM 880 CH2 TRP A 65 6.205 -2.782 -1.827 1.00 0.21 C ATOM 0 H TRP A 65 9.459 2.959 0.180 1.00 0.13 H new ATOM 0 HA TRP A 65 11.273 1.781 -1.699 1.00 0.14 H new ATOM 0 HB2 TRP A 65 10.902 0.546 0.236 1.00 0.17 H new ATOM 0 HB3 TRP A 65 9.192 0.923 0.287 1.00 0.17 H new ATOM 0 HD1 TRP A 65 11.646 -1.516 -1.446 1.00 0.20 H new ATOM 0 HE1 TRP A 65 10.302 -3.565 -2.292 1.00 0.19 H new ATOM 0 HE3 TRP A 65 6.996 0.236 -0.481 1.00 0.19 H new ATOM 0 HZ2 TRP A 65 7.571 -4.257 -2.542 1.00 0.17 H new ATOM 0 HZ3 TRP A 65 5.047 -1.152 -1.046 1.00 0.23 H new ATOM 0 HH2 TRP A 65 5.332 -3.371 -2.067 1.00 0.21 H new ATOM 891 N TRP A 66 8.093 1.808 -2.514 1.00 0.12 N ATOM 892 CA TRP A 66 7.146 1.533 -3.588 1.00 0.13 C ATOM 893 C TRP A 66 7.213 2.582 -4.694 1.00 0.12 C ATOM 894 O TRP A 66 6.885 2.297 -5.844 1.00 0.19 O ATOM 895 CB TRP A 66 5.737 1.470 -2.994 1.00 0.16 C ATOM 896 CG TRP A 66 4.704 0.861 -3.884 1.00 0.19 C ATOM 897 CD1 TRP A 66 3.516 1.414 -4.243 1.00 0.23 C ATOM 898 CD2 TRP A 66 4.748 -0.425 -4.509 1.00 0.24 C ATOM 899 NE1 TRP A 66 2.823 0.560 -5.053 1.00 0.26 N ATOM 900 CE2 TRP A 66 3.556 -0.571 -5.232 1.00 0.27 C ATOM 901 CE3 TRP A 66 5.675 -1.463 -4.531 1.00 0.30 C ATOM 902 CZ2 TRP A 66 3.267 -1.702 -5.965 1.00 0.34 C ATOM 903 CZ3 TRP A 66 5.389 -2.597 -5.261 1.00 0.38 C ATOM 904 CH2 TRP A 66 4.192 -2.710 -5.972 1.00 0.39 C ATOM 0 H TRP A 66 7.660 2.156 -1.659 1.00 0.12 H new ATOM 0 HA TRP A 66 7.406 0.578 -4.045 1.00 0.13 H new ATOM 0 HB2 TRP A 66 5.776 0.901 -2.065 1.00 0.16 H new ATOM 0 HB3 TRP A 66 5.422 2.481 -2.736 1.00 0.16 H new ATOM 0 HD1 TRP A 66 3.169 2.389 -3.933 1.00 0.23 H new ATOM 0 HE1 TRP A 66 1.905 0.741 -5.458 1.00 0.26 H new ATOM 0 HE3 TRP A 66 6.603 -1.381 -3.985 1.00 0.30 H new ATOM 0 HZ2 TRP A 66 2.342 -1.789 -6.515 1.00 0.34 H new ATOM 0 HZ3 TRP A 66 6.100 -3.409 -5.283 1.00 0.38 H new ATOM 0 HH2 TRP A 66 3.993 -3.609 -6.537 1.00 0.39 H new ATOM 915 N ASN A 67 7.672 3.778 -4.361 1.00 0.17 N ATOM 916 CA ASN A 67 7.698 4.882 -5.317 1.00 0.17 C ATOM 917 C ASN A 67 9.018 4.954 -6.048 1.00 0.18 C ATOM 918 O ASN A 67 9.230 5.826 -6.885 1.00 0.22 O ATOM 919 CB ASN A 67 7.445 6.209 -4.625 1.00 0.20 C ATOM 920 CG ASN A 67 5.972 6.508 -4.483 1.00 0.23 C ATOM 921 OD1 ASN A 67 5.375 6.012 -3.419 1.00 0.31 O flip ATOM 922 ND2 ASN A 67 5.373 7.165 -5.330 1.00 0.38 N flip ATOM 0 H ASN A 67 8.033 4.013 -3.436 1.00 0.17 H new ATOM 0 HA ASN A 67 6.904 4.691 -6.039 1.00 0.17 H new ATOM 0 HB2 ASN A 67 7.908 6.196 -3.638 1.00 0.20 H new ATOM 0 HB3 ASN A 67 7.923 7.009 -5.191 1.00 0.20 H new ATOM 0 HD21 ASN A 67 5.874 7.531 -6.140 1.00 0.38 H new ATOM 0 HD22 ASN A 67 4.375 7.345 -5.224 1.00 0.38 H new ATOM 929 N SER A 68 9.917 4.062 -5.715 1.00 0.18 N ATOM 930 CA SER A 68 11.162 3.968 -6.444 1.00 0.22 C ATOM 931 C SER A 68 11.027 2.907 -7.530 1.00 0.22 C ATOM 932 O SER A 68 11.826 2.834 -8.465 1.00 0.24 O ATOM 933 CB SER A 68 12.317 3.638 -5.500 1.00 0.25 C ATOM 934 OG SER A 68 12.421 4.601 -4.463 1.00 0.85 O ATOM 0 H SER A 68 9.814 3.394 -4.951 1.00 0.18 H new ATOM 0 HA SER A 68 11.382 4.929 -6.909 1.00 0.22 H new ATOM 0 HB2 SER A 68 12.166 2.649 -5.068 1.00 0.25 H new ATOM 0 HB3 SER A 68 13.251 3.602 -6.062 1.00 0.25 H new ATOM 0 HG SER A 68 12.012 4.247 -3.646 1.00 0.85 H new ATOM 940 N ARG A 69 9.995 2.084 -7.384 1.00 0.20 N ATOM 941 CA ARG A 69 9.795 0.934 -8.249 1.00 0.22 C ATOM 942 C ARG A 69 8.540 1.093 -9.102 1.00 0.24 C ATOM 943 O ARG A 69 8.603 1.157 -10.328 1.00 0.27 O ATOM 944 CB ARG A 69 9.729 -0.350 -7.412 1.00 0.22 C ATOM 945 CG ARG A 69 8.925 -0.234 -6.126 1.00 0.29 C ATOM 946 CD ARG A 69 9.079 -1.472 -5.265 1.00 0.22 C ATOM 947 NE ARG A 69 10.474 -1.704 -4.897 1.00 0.84 N ATOM 948 CZ ARG A 69 11.066 -2.899 -4.911 1.00 0.99 C ATOM 949 NH1 ARG A 69 10.411 -3.966 -5.349 1.00 0.97 N ATOM 950 NH2 ARG A 69 12.325 -3.017 -4.506 1.00 1.70 N ATOM 0 H ARG A 69 9.279 2.196 -6.666 1.00 0.20 H new ATOM 0 HA ARG A 69 10.645 0.865 -8.928 1.00 0.22 H new ATOM 0 HB2 ARG A 69 9.298 -1.143 -8.023 1.00 0.22 H new ATOM 0 HB3 ARG A 69 10.745 -0.656 -7.162 1.00 0.22 H new ATOM 0 HG2 ARG A 69 9.253 0.643 -5.568 1.00 0.29 H new ATOM 0 HG3 ARG A 69 7.872 -0.084 -6.365 1.00 0.29 H new ATOM 0 HD2 ARG A 69 8.478 -1.365 -4.362 1.00 0.22 H new ATOM 0 HD3 ARG A 69 8.695 -2.339 -5.802 1.00 0.22 H new ATOM 0 HE ARG A 69 11.032 -0.899 -4.611 1.00 0.84 H new ATOM 0 HH11 ARG A 69 9.450 -3.875 -5.677 1.00 0.97 H new ATOM 0 HH12 ARG A 69 10.869 -4.877 -5.357 1.00 0.97 H new ATOM 0 HH21 ARG A 69 12.837 -2.195 -4.185 1.00 1.70 H new ATOM 0 HH22 ARG A 69 12.780 -3.930 -4.516 1.00 1.70 H new ATOM 964 N THR A 70 7.409 1.161 -8.428 1.00 0.24 N ATOM 965 CA THR A 70 6.104 1.212 -9.074 1.00 0.26 C ATOM 966 C THR A 70 5.555 2.619 -9.108 1.00 0.25 C ATOM 967 O THR A 70 5.226 3.149 -10.171 1.00 0.29 O ATOM 968 CB THR A 70 5.109 0.360 -8.291 1.00 0.27 C ATOM 969 OG1 THR A 70 5.615 -0.970 -8.140 1.00 0.33 O ATOM 970 CG2 THR A 70 3.751 0.330 -8.963 1.00 0.31 C ATOM 0 H THR A 70 7.365 1.183 -7.409 1.00 0.24 H new ATOM 0 HA THR A 70 6.234 0.844 -10.092 1.00 0.26 H new ATOM 0 HB THR A 70 4.982 0.812 -7.307 1.00 0.27 H new ATOM 0 HG1 THR A 70 5.135 -1.422 -7.415 1.00 0.33 H new ATOM 0 HG21 THR A 70 3.069 -0.286 -8.377 1.00 0.31 H new ATOM 0 HG22 THR A 70 3.357 1.344 -9.032 1.00 0.31 H new ATOM 0 HG23 THR A 70 3.850 -0.089 -9.964 1.00 0.31 H new ATOM 978 N LYS A 71 5.455 3.196 -7.911 1.00 0.24 N ATOM 979 CA LYS A 71 4.815 4.482 -7.693 1.00 0.27 C ATOM 980 C LYS A 71 3.307 4.340 -7.784 1.00 0.30 C ATOM 981 O LYS A 71 2.592 5.312 -8.021 1.00 0.52 O ATOM 982 CB LYS A 71 5.322 5.519 -8.666 1.00 0.32 C ATOM 983 CG LYS A 71 6.834 5.670 -8.638 1.00 0.35 C ATOM 984 CD LYS A 71 7.325 6.818 -9.499 1.00 0.46 C ATOM 985 CE LYS A 71 6.746 8.147 -9.039 1.00 0.93 C ATOM 986 NZ LYS A 71 7.271 9.286 -9.832 1.00 1.20 N ATOM 0 H LYS A 71 5.822 2.774 -7.058 1.00 0.24 H new ATOM 0 HA LYS A 71 5.070 4.824 -6.690 1.00 0.27 H new ATOM 0 HB2 LYS A 71 5.008 5.248 -9.674 1.00 0.32 H new ATOM 0 HB3 LYS A 71 4.862 6.480 -8.437 1.00 0.32 H new ATOM 0 HG2 LYS A 71 7.160 5.827 -7.610 1.00 0.35 H new ATOM 0 HG3 LYS A 71 7.294 4.743 -8.980 1.00 0.35 H new ATOM 0 HD2 LYS A 71 8.413 6.862 -9.462 1.00 0.46 H new ATOM 0 HD3 LYS A 71 7.048 6.639 -10.538 1.00 0.46 H new ATOM 0 HE2 LYS A 71 5.660 8.117 -9.122 1.00 0.93 H new ATOM 0 HE3 LYS A 71 6.981 8.300 -7.986 1.00 0.93 H new ATOM 0 HZ1 LYS A 71 6.851 10.172 -9.486 1.00 1.20 H new ATOM 0 HZ2 LYS A 71 8.305 9.331 -9.733 1.00 1.20 H new ATOM 0 HZ3 LYS A 71 7.025 9.154 -10.834 1.00 1.20 H new ATOM 1000 N MET A 72 2.863 3.099 -7.561 1.00 0.31 N ATOM 1001 CA MET A 72 1.447 2.717 -7.435 1.00 0.32 C ATOM 1002 C MET A 72 0.518 3.344 -8.475 1.00 0.39 C ATOM 1003 O MET A 72 0.951 3.846 -9.514 1.00 0.72 O ATOM 1004 CB MET A 72 0.952 3.008 -6.014 1.00 0.35 C ATOM 1005 CG MET A 72 1.320 4.368 -5.484 1.00 0.40 C ATOM 1006 SD MET A 72 0.089 5.636 -5.829 1.00 1.11 S ATOM 1007 CE MET A 72 0.852 7.052 -5.041 1.00 1.20 C ATOM 0 H MET A 72 3.496 2.306 -7.460 1.00 0.31 H new ATOM 0 HA MET A 72 1.408 1.646 -7.636 1.00 0.32 H new ATOM 0 HB2 MET A 72 -0.133 2.907 -5.995 1.00 0.35 H new ATOM 0 HB3 MET A 72 1.355 2.250 -5.342 1.00 0.35 H new ATOM 0 HG2 MET A 72 1.467 4.301 -4.406 1.00 0.40 H new ATOM 0 HG3 MET A 72 2.273 4.672 -5.917 1.00 0.40 H new ATOM 0 HE1 MET A 72 0.212 7.926 -5.164 1.00 1.20 H new ATOM 0 HE2 MET A 72 0.987 6.848 -3.979 1.00 1.20 H new ATOM 0 HE3 MET A 72 1.822 7.245 -5.500 1.00 1.20 H new