USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 376 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -129:sc= -0.165 (180deg=-2.05!) USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= -0.0807 (180deg=-0.317) USER MOD Single : A 21 LYS NZ :NH3+ 166:sc= -0.0499 (180deg=-0.355) USER MOD Single : A 25 TYR OH : rot 84:sc= -0.636! USER MOD Single : A 30 LYS NZ :NH3+ 160:sc= -1.91! (180deg=-3.16!) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 5 5.556 3.566 0.096 1.00 0.41 N ATOM 55 CA PHE A 5 4.184 3.135 0.295 1.00 0.40 C ATOM 56 C PHE A 5 3.540 2.718 -1.035 1.00 0.40 C ATOM 57 O PHE A 5 4.141 2.858 -2.101 1.00 0.65 O ATOM 58 CB PHE A 5 3.385 4.268 0.936 1.00 0.52 C ATOM 59 CG PHE A 5 3.644 5.612 0.318 1.00 0.85 C ATOM 60 CD1 PHE A 5 3.092 5.945 -0.908 1.00 1.61 C ATOM 61 CD2 PHE A 5 4.442 6.543 0.964 1.00 1.24 C ATOM 62 CE1 PHE A 5 3.329 7.181 -1.478 1.00 2.16 C ATOM 63 CE2 PHE A 5 4.683 7.781 0.400 1.00 1.82 C ATOM 64 CZ PHE A 5 4.126 8.101 -0.824 1.00 1.82 C ATOM 0 HA PHE A 5 4.181 2.268 0.955 1.00 0.40 H new ATOM 0 HB2 PHE A 5 2.322 4.041 0.858 1.00 0.52 H new ATOM 0 HB3 PHE A 5 3.624 4.314 1.998 1.00 0.52 H new ATOM 0 HD1 PHE A 5 2.469 5.230 -1.424 1.00 1.61 H new ATOM 0 HD2 PHE A 5 4.881 6.298 1.920 1.00 1.24 H new ATOM 0 HE1 PHE A 5 2.892 7.428 -2.434 1.00 2.16 H new ATOM 0 HE2 PHE A 5 5.306 8.498 0.915 1.00 1.82 H new ATOM 0 HZ PHE A 5 4.313 9.068 -1.268 1.00 1.82 H new ATOM 74 N GLU A 6 2.315 2.207 -0.952 1.00 0.26 N ATOM 75 CA GLU A 6 1.561 1.750 -2.116 1.00 0.29 C ATOM 76 C GLU A 6 0.066 1.865 -1.824 1.00 0.27 C ATOM 77 O GLU A 6 -0.416 1.284 -0.856 1.00 0.32 O ATOM 78 CB GLU A 6 1.926 0.299 -2.451 1.00 0.35 C ATOM 79 CG GLU A 6 1.042 -0.317 -3.524 1.00 1.04 C ATOM 80 CD GLU A 6 1.174 0.383 -4.862 1.00 1.84 C ATOM 81 OE1 GLU A 6 2.047 -0.022 -5.659 1.00 2.41 O ATOM 82 OE2 GLU A 6 0.406 1.334 -5.112 1.00 2.36 O ATOM 0 H GLU A 6 1.814 2.098 -0.070 1.00 0.26 H new ATOM 0 HA GLU A 6 1.811 2.373 -2.975 1.00 0.29 H new ATOM 0 HB2 GLU A 6 2.964 0.261 -2.781 1.00 0.35 H new ATOM 0 HB3 GLU A 6 1.857 -0.303 -1.545 1.00 0.35 H new ATOM 0 HG2 GLU A 6 1.300 -1.369 -3.642 1.00 1.04 H new ATOM 0 HG3 GLU A 6 0.002 -0.278 -3.199 1.00 1.04 H new ATOM 89 N TYR A 7 -0.674 2.580 -2.668 1.00 0.26 N ATOM 90 CA TYR A 7 -2.097 2.769 -2.436 1.00 0.26 C ATOM 91 C TYR A 7 -2.937 1.650 -3.033 1.00 0.24 C ATOM 92 O TYR A 7 -3.145 1.588 -4.243 1.00 0.32 O ATOM 93 CB TYR A 7 -2.542 4.118 -3.002 1.00 0.31 C ATOM 94 CG TYR A 7 -2.365 4.240 -4.500 1.00 0.41 C ATOM 95 CD1 TYR A 7 -1.138 4.597 -5.046 1.00 1.40 C ATOM 96 CD2 TYR A 7 -3.424 3.998 -5.366 1.00 1.25 C ATOM 97 CE1 TYR A 7 -0.972 4.709 -6.413 1.00 1.70 C ATOM 98 CE2 TYR A 7 -3.265 4.108 -6.734 1.00 1.45 C ATOM 99 CZ TYR A 7 -2.038 4.464 -7.252 1.00 1.28 C ATOM 100 OH TYR A 7 -1.875 4.573 -8.614 1.00 1.73 O ATOM 0 H TYR A 7 -0.314 3.032 -3.509 1.00 0.26 H new ATOM 0 HA TYR A 7 -2.255 2.750 -1.358 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -3.592 4.276 -2.755 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -1.976 4.911 -2.513 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -0.301 4.790 -4.391 1.00 1.40 H new ATOM 0 HD2 TYR A 7 -4.387 3.719 -4.964 1.00 1.25 H new ATOM 0 HE1 TYR A 7 -0.012 4.987 -6.822 1.00 1.70 H new ATOM 0 HE2 TYR A 7 -4.098 3.916 -7.394 1.00 1.45 H new ATOM 0 HH TYR A 7 -2.722 4.367 -9.062 1.00 1.73 H new ATOM 110 N ALA A 8 -3.419 0.766 -2.160 1.00 0.23 N ATOM 111 CA ALA A 8 -4.273 -0.338 -2.579 1.00 0.26 C ATOM 112 C ALA A 8 -5.723 0.126 -2.542 1.00 0.28 C ATOM 113 O ALA A 8 -6.559 -0.457 -1.856 1.00 0.38 O ATOM 114 CB ALA A 8 -4.069 -1.534 -1.663 1.00 0.35 C ATOM 0 H ALA A 8 -3.231 0.795 -1.158 1.00 0.23 H new ATOM 0 HA ALA A 8 -4.016 -0.644 -3.593 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -4.712 -2.353 -1.985 1.00 0.35 H new ATOM 0 HB2 ALA A 8 -3.027 -1.852 -1.706 1.00 0.35 H new ATOM 0 HB3 ALA A 8 -4.321 -1.256 -0.640 1.00 0.35 H new ATOM 120 N GLU A 9 -6.003 1.181 -3.302 1.00 0.25 N ATOM 121 CA GLU A 9 -7.315 1.798 -3.333 1.00 0.32 C ATOM 122 C GLU A 9 -7.977 1.726 -4.686 1.00 0.33 C ATOM 123 O GLU A 9 -7.333 1.753 -5.735 1.00 0.44 O ATOM 124 CB GLU A 9 -7.154 3.234 -2.827 1.00 0.41 C ATOM 125 CG GLU A 9 -7.933 4.305 -3.566 1.00 0.36 C ATOM 126 CD GLU A 9 -7.426 4.551 -4.976 1.00 2.29 C ATOM 127 OE1 GLU A 9 -6.384 5.222 -5.121 1.00 2.80 O ATOM 128 OE2 GLU A 9 -8.074 4.078 -5.933 1.00 2.65 O ATOM 0 H GLU A 9 -5.321 1.629 -3.914 1.00 0.25 H new ATOM 0 HA GLU A 9 -7.994 1.245 -2.684 1.00 0.32 H new ATOM 0 HB2 GLU A 9 -7.449 3.261 -1.778 1.00 0.41 H new ATOM 0 HB3 GLU A 9 -6.096 3.493 -2.867 1.00 0.41 H new ATOM 0 HG2 GLU A 9 -8.983 4.016 -3.610 1.00 0.36 H new ATOM 0 HG3 GLU A 9 -7.882 5.236 -3.001 1.00 0.36 H new ATOM 135 N VAL A 10 -9.289 1.639 -4.618 1.00 0.24 N ATOM 136 CA VAL A 10 -10.115 1.558 -5.788 1.00 0.27 C ATOM 137 C VAL A 10 -10.484 2.950 -6.271 1.00 0.27 C ATOM 138 O VAL A 10 -10.622 3.196 -7.469 1.00 0.35 O ATOM 139 CB VAL A 10 -11.369 0.746 -5.487 1.00 0.31 C ATOM 140 CG1 VAL A 10 -12.211 0.584 -6.742 1.00 0.42 C ATOM 141 CG2 VAL A 10 -10.981 -0.604 -4.903 1.00 0.31 C ATOM 0 H VAL A 10 -9.808 1.623 -3.740 1.00 0.24 H new ATOM 0 HA VAL A 10 -9.557 1.057 -6.579 1.00 0.27 H new ATOM 0 HB VAL A 10 -11.972 1.277 -4.751 1.00 0.31 H new ATOM 0 HG11 VAL A 10 -13.103 0.002 -6.509 1.00 0.42 H new ATOM 0 HG12 VAL A 10 -12.505 1.566 -7.112 1.00 0.42 H new ATOM 0 HG13 VAL A 10 -11.630 0.068 -7.506 1.00 0.42 H new ATOM 0 HG21 VAL A 10 -11.881 -1.180 -4.690 1.00 0.31 H new ATOM 0 HG22 VAL A 10 -10.364 -1.147 -5.619 1.00 0.31 H new ATOM 0 HG23 VAL A 10 -10.419 -0.454 -3.981 1.00 0.31 H new ATOM 151 N ASP A 11 -10.646 3.856 -5.320 1.00 0.23 N ATOM 152 CA ASP A 11 -10.964 5.244 -5.624 1.00 0.26 C ATOM 153 C ASP A 11 -10.296 6.207 -4.642 1.00 0.24 C ATOM 154 O ASP A 11 -9.838 7.280 -5.035 1.00 0.28 O ATOM 155 CB ASP A 11 -12.474 5.462 -5.593 1.00 0.31 C ATOM 156 CG ASP A 11 -12.878 6.813 -6.149 1.00 1.76 C ATOM 157 OD1 ASP A 11 -12.645 7.831 -5.466 1.00 2.09 O ATOM 158 OD2 ASP A 11 -13.431 6.852 -7.269 1.00 2.19 O ATOM 0 H ASP A 11 -10.562 3.654 -4.324 1.00 0.23 H new ATOM 0 HA ASP A 11 -10.581 5.451 -6.623 1.00 0.26 H new ATOM 0 HB2 ASP A 11 -12.963 4.675 -6.168 1.00 0.31 H new ATOM 0 HB3 ASP A 11 -12.829 5.374 -4.566 1.00 0.31 H new ATOM 163 N GLU A 12 -10.242 5.824 -3.366 1.00 0.21 N ATOM 164 CA GLU A 12 -9.667 6.697 -2.340 1.00 0.23 C ATOM 165 C GLU A 12 -9.132 5.917 -1.145 1.00 0.23 C ATOM 166 O GLU A 12 -9.483 4.764 -0.940 1.00 0.29 O ATOM 167 CB GLU A 12 -10.718 7.700 -1.870 1.00 0.26 C ATOM 168 CG GLU A 12 -11.014 8.791 -2.885 1.00 0.31 C ATOM 169 CD GLU A 12 -9.814 9.677 -3.158 1.00 1.19 C ATOM 170 OE1 GLU A 12 -8.979 9.300 -4.007 1.00 2.18 O ATOM 171 OE2 GLU A 12 -9.709 10.748 -2.524 1.00 1.09 O ATOM 0 H GLU A 12 -10.584 4.927 -3.020 1.00 0.21 H new ATOM 0 HA GLU A 12 -8.823 7.218 -2.792 1.00 0.23 H new ATOM 0 HB2 GLU A 12 -11.641 7.167 -1.643 1.00 0.26 H new ATOM 0 HB3 GLU A 12 -10.379 8.161 -0.942 1.00 0.26 H new ATOM 0 HG2 GLU A 12 -11.343 8.334 -3.818 1.00 0.31 H new ATOM 0 HG3 GLU A 12 -11.839 9.405 -2.523 1.00 0.31 H new ATOM 178 N ILE A 13 -8.293 6.573 -0.354 1.00 0.22 N ATOM 179 CA ILE A 13 -7.699 5.956 0.828 1.00 0.22 C ATOM 180 C ILE A 13 -7.833 6.897 2.029 1.00 0.27 C ATOM 181 O ILE A 13 -8.605 7.854 1.997 1.00 0.34 O ATOM 182 CB ILE A 13 -6.201 5.623 0.594 1.00 0.20 C ATOM 183 CG1 ILE A 13 -5.369 6.904 0.512 1.00 0.28 C ATOM 184 CG2 ILE A 13 -6.044 4.841 -0.692 1.00 0.20 C ATOM 185 CD1 ILE A 13 -5.675 7.722 -0.725 1.00 0.34 C ATOM 0 H ILE A 13 -8.006 7.539 -0.510 1.00 0.22 H new ATOM 0 HA ILE A 13 -8.231 5.026 1.027 1.00 0.22 H new ATOM 0 HB ILE A 13 -5.847 5.026 1.434 1.00 0.20 H new ATOM 0 HG12 ILE A 13 -5.555 7.510 1.399 1.00 0.28 H new ATOM 0 HG13 ILE A 13 -4.310 6.646 0.519 1.00 0.28 H new ATOM 0 HG21 ILE A 13 -4.991 4.610 -0.851 1.00 0.20 H new ATOM 0 HG22 ILE A 13 -6.613 3.914 -0.626 1.00 0.20 H new ATOM 0 HG23 ILE A 13 -6.415 5.435 -1.527 1.00 0.20 H new ATOM 0 HD11 ILE A 13 -5.056 8.619 -0.730 1.00 0.34 H new ATOM 0 HD12 ILE A 13 -5.463 7.129 -1.615 1.00 0.34 H new ATOM 0 HD13 ILE A 13 -6.727 8.007 -0.721 1.00 0.34 H new ATOM 197 N VAL A 14 -7.079 6.617 3.081 1.00 0.25 N ATOM 198 CA VAL A 14 -7.098 7.436 4.286 1.00 0.30 C ATOM 199 C VAL A 14 -5.736 7.381 4.956 1.00 0.27 C ATOM 200 O VAL A 14 -5.063 8.398 5.113 1.00 0.30 O ATOM 201 CB VAL A 14 -8.183 6.973 5.280 1.00 0.35 C ATOM 202 CG1 VAL A 14 -8.121 7.786 6.566 1.00 0.61 C ATOM 203 CG2 VAL A 14 -9.561 7.077 4.646 1.00 0.67 C ATOM 0 H VAL A 14 -6.441 5.822 3.125 1.00 0.25 H new ATOM 0 HA VAL A 14 -7.333 8.459 3.992 1.00 0.30 H new ATOM 0 HB VAL A 14 -7.995 5.929 5.531 1.00 0.35 H new ATOM 0 HG11 VAL A 14 -8.895 7.442 7.252 1.00 0.61 H new ATOM 0 HG12 VAL A 14 -7.143 7.659 7.030 1.00 0.61 H new ATOM 0 HG13 VAL A 14 -8.280 8.840 6.338 1.00 0.61 H new ATOM 0 HG21 VAL A 14 -10.316 6.747 5.360 1.00 0.67 H new ATOM 0 HG22 VAL A 14 -9.755 8.112 4.365 1.00 0.67 H new ATOM 0 HG23 VAL A 14 -9.601 6.447 3.758 1.00 0.67 H new ATOM 213 N GLU A 15 -5.343 6.179 5.346 1.00 0.28 N ATOM 214 CA GLU A 15 -4.040 5.974 5.964 1.00 0.27 C ATOM 215 C GLU A 15 -3.041 5.604 4.877 1.00 0.26 C ATOM 216 O GLU A 15 -3.346 4.799 4.014 1.00 0.48 O ATOM 217 CB GLU A 15 -4.108 4.871 7.025 1.00 0.32 C ATOM 218 CG GLU A 15 -2.816 4.698 7.805 1.00 1.30 C ATOM 219 CD GLU A 15 -2.408 5.959 8.542 1.00 1.98 C ATOM 220 OE1 GLU A 15 -2.888 6.167 9.675 1.00 2.07 O ATOM 221 OE2 GLU A 15 -1.605 6.739 7.985 1.00 2.96 O ATOM 0 H GLU A 15 -5.904 5.333 5.247 1.00 0.28 H new ATOM 0 HA GLU A 15 -3.725 6.891 6.461 1.00 0.27 H new ATOM 0 HB2 GLU A 15 -4.916 5.097 7.721 1.00 0.32 H new ATOM 0 HB3 GLU A 15 -4.360 3.927 6.541 1.00 0.32 H new ATOM 0 HG2 GLU A 15 -2.934 3.885 8.521 1.00 1.30 H new ATOM 0 HG3 GLU A 15 -2.019 4.407 7.121 1.00 1.30 H new ATOM 228 N LYS A 16 -1.867 6.208 4.886 1.00 0.20 N ATOM 229 CA LYS A 16 -0.881 5.907 3.851 1.00 0.23 C ATOM 230 C LYS A 16 0.564 6.091 4.335 1.00 0.25 C ATOM 231 O LYS A 16 1.193 7.104 4.033 1.00 0.35 O ATOM 232 CB LYS A 16 -1.133 6.813 2.645 1.00 0.32 C ATOM 233 CG LYS A 16 -1.207 8.293 3.000 1.00 0.41 C ATOM 234 CD LYS A 16 -1.341 9.162 1.759 1.00 0.50 C ATOM 235 CE LYS A 16 -2.650 8.899 1.031 1.00 1.43 C ATOM 236 NZ LYS A 16 -2.795 9.753 -0.180 1.00 2.13 N ATOM 0 H LYS A 16 -1.572 6.896 5.579 1.00 0.20 H new ATOM 0 HA LYS A 16 -0.997 4.857 3.582 1.00 0.23 H new ATOM 0 HB2 LYS A 16 -0.338 6.662 1.915 1.00 0.32 H new ATOM 0 HB3 LYS A 16 -2.066 6.516 2.166 1.00 0.32 H new ATOM 0 HG2 LYS A 16 -2.057 8.467 3.660 1.00 0.41 H new ATOM 0 HG3 LYS A 16 -0.312 8.581 3.551 1.00 0.41 H new ATOM 0 HD2 LYS A 16 -1.286 10.213 2.042 1.00 0.50 H new ATOM 0 HD3 LYS A 16 -0.505 8.969 1.087 1.00 0.50 H new ATOM 0 HE2 LYS A 16 -2.700 7.849 0.743 1.00 1.43 H new ATOM 0 HE3 LYS A 16 -3.485 9.084 1.707 1.00 1.43 H new ATOM 0 HZ1 LYS A 16 -3.718 10.231 -0.159 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 -2.037 10.465 -0.196 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 -2.731 9.160 -1.032 1.00 2.13 H new ATOM 250 N ARG A 17 1.101 5.122 5.077 1.00 0.22 N ATOM 251 CA ARG A 17 2.474 5.236 5.572 1.00 0.31 C ATOM 252 C ARG A 17 3.092 3.865 5.810 1.00 0.30 C ATOM 253 O ARG A 17 2.899 3.278 6.874 1.00 0.33 O ATOM 254 CB ARG A 17 2.505 6.052 6.865 1.00 0.41 C ATOM 255 CG ARG A 17 3.905 6.241 7.431 1.00 1.20 C ATOM 256 CD ARG A 17 3.894 7.121 8.670 1.00 1.68 C ATOM 257 NE ARG A 17 5.235 7.313 9.217 1.00 2.30 N ATOM 258 CZ ARG A 17 5.546 8.261 10.095 1.00 3.07 C ATOM 259 NH1 ARG A 17 4.615 9.104 10.521 1.00 3.46 N ATOM 260 NH2 ARG A 17 6.787 8.368 10.548 1.00 3.83 N ATOM 0 H ARG A 17 0.618 4.265 5.345 1.00 0.22 H new ATOM 0 HA ARG A 17 3.062 5.747 4.809 1.00 0.31 H new ATOM 0 HB2 ARG A 17 2.062 7.030 6.678 1.00 0.41 H new ATOM 0 HB3 ARG A 17 1.884 5.558 7.612 1.00 0.41 H new ATOM 0 HG2 ARG A 17 4.332 5.269 7.678 1.00 1.20 H new ATOM 0 HG3 ARG A 17 4.547 6.688 6.672 1.00 1.20 H new ATOM 0 HD2 ARG A 17 3.461 8.090 8.422 1.00 1.68 H new ATOM 0 HD3 ARG A 17 3.254 6.671 9.429 1.00 1.68 H new ATOM 0 HE ARG A 17 5.975 6.683 8.907 1.00 2.30 H new ATOM 0 HH11 ARG A 17 3.659 9.025 10.175 1.00 3.46 H new ATOM 0 HH12 ARG A 17 4.855 9.831 11.195 1.00 3.46 H new ATOM 0 HH21 ARG A 17 7.506 7.722 10.223 1.00 3.83 H new ATOM 0 HH22 ARG A 17 7.023 9.097 11.222 1.00 3.83 H new ATOM 274 N GLY A 18 3.834 3.345 4.836 1.00 0.29 N ATOM 275 CA GLY A 18 4.425 2.039 5.029 1.00 0.28 C ATOM 276 C GLY A 18 5.697 1.813 4.248 1.00 0.32 C ATOM 277 O GLY A 18 6.618 2.624 4.283 1.00 0.41 O ATOM 0 H GLY A 18 4.031 3.792 3.941 1.00 0.29 H new ATOM 0 HA2 GLY A 18 4.634 1.900 6.090 1.00 0.28 H new ATOM 0 HA3 GLY A 18 3.698 1.278 4.745 1.00 0.28 H new ATOM 281 N LYS A 19 5.732 0.683 3.554 1.00 0.30 N ATOM 282 CA LYS A 19 6.867 0.283 2.751 1.00 0.36 C ATOM 283 C LYS A 19 6.460 0.220 1.274 1.00 0.45 C ATOM 284 O LYS A 19 6.044 1.221 0.709 1.00 0.76 O ATOM 285 CB LYS A 19 7.326 -1.063 3.277 1.00 0.29 C ATOM 286 CG LYS A 19 7.917 -0.985 4.665 1.00 0.37 C ATOM 287 CD LYS A 19 8.351 -2.349 5.133 1.00 0.33 C ATOM 288 CE LYS A 19 8.940 -2.291 6.532 1.00 0.51 C ATOM 289 NZ LYS A 19 10.076 -1.334 6.617 1.00 1.13 N ATOM 0 H LYS A 19 4.962 0.015 3.536 1.00 0.30 H new ATOM 0 HA LYS A 19 7.687 0.998 2.818 1.00 0.36 H new ATOM 0 HB2 LYS A 19 6.480 -1.751 3.287 1.00 0.29 H new ATOM 0 HB3 LYS A 19 8.068 -1.479 2.595 1.00 0.29 H new ATOM 0 HG2 LYS A 19 8.770 -0.306 4.666 1.00 0.37 H new ATOM 0 HG3 LYS A 19 7.182 -0.574 5.357 1.00 0.37 H new ATOM 0 HD2 LYS A 19 7.498 -3.028 5.123 1.00 0.33 H new ATOM 0 HD3 LYS A 19 9.089 -2.755 4.442 1.00 0.33 H new ATOM 0 HE2 LYS A 19 8.165 -1.998 7.240 1.00 0.51 H new ATOM 0 HE3 LYS A 19 9.280 -3.285 6.824 1.00 0.51 H new ATOM 0 HZ1 LYS A 19 10.607 -1.503 7.495 1.00 1.13 H new ATOM 0 HZ2 LYS A 19 10.705 -1.469 5.800 1.00 1.13 H new ATOM 0 HZ3 LYS A 19 9.711 -0.360 6.616 1.00 1.13 H new ATOM 303 N GLY A 20 6.590 -0.939 0.641 1.00 0.47 N ATOM 304 CA GLY A 20 6.167 -1.082 -0.722 1.00 0.51 C ATOM 305 C GLY A 20 4.778 -1.642 -0.721 1.00 0.42 C ATOM 306 O GLY A 20 3.910 -1.253 -1.501 1.00 0.48 O ATOM 0 H GLY A 20 6.984 -1.782 1.058 1.00 0.47 H new ATOM 0 HA2 GLY A 20 6.189 -0.118 -1.230 1.00 0.51 H new ATOM 0 HA3 GLY A 20 6.844 -1.743 -1.263 1.00 0.51 H new ATOM 310 N LYS A 21 4.601 -2.581 0.193 1.00 0.33 N ATOM 311 CA LYS A 21 3.333 -3.243 0.412 1.00 0.33 C ATOM 312 C LYS A 21 3.025 -3.356 1.919 1.00 0.27 C ATOM 313 O LYS A 21 1.992 -3.905 2.301 1.00 0.32 O ATOM 314 CB LYS A 21 3.374 -4.629 -0.225 1.00 0.46 C ATOM 315 CG LYS A 21 3.930 -4.631 -1.640 1.00 0.88 C ATOM 316 CD LYS A 21 2.955 -4.010 -2.628 1.00 1.58 C ATOM 317 CE LYS A 21 3.605 -3.798 -3.986 1.00 2.52 C ATOM 318 NZ LYS A 21 4.501 -4.930 -4.355 1.00 3.41 N ATOM 0 H LYS A 21 5.345 -2.907 0.810 1.00 0.33 H new ATOM 0 HA LYS A 21 2.541 -2.653 -0.048 1.00 0.33 H new ATOM 0 HB2 LYS A 21 3.981 -5.288 0.396 1.00 0.46 H new ATOM 0 HB3 LYS A 21 2.366 -5.044 -0.239 1.00 0.46 H new ATOM 0 HG2 LYS A 21 4.871 -4.081 -1.662 1.00 0.88 H new ATOM 0 HG3 LYS A 21 4.152 -5.654 -1.942 1.00 0.88 H new ATOM 0 HD2 LYS A 21 2.083 -4.655 -2.736 1.00 1.58 H new ATOM 0 HD3 LYS A 21 2.599 -3.056 -2.240 1.00 1.58 H new ATOM 0 HE2 LYS A 21 2.831 -3.685 -4.745 1.00 2.52 H new ATOM 0 HE3 LYS A 21 4.178 -2.871 -3.974 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 4.736 -4.871 -5.366 1.00 3.41 H new ATOM 0 HZ2 LYS A 21 5.374 -4.879 -3.793 1.00 3.41 H new ATOM 0 HZ3 LYS A 21 4.018 -5.831 -4.164 1.00 3.41 H new ATOM 332 N ASP A 22 3.918 -2.820 2.774 1.00 0.21 N ATOM 333 CA ASP A 22 3.734 -2.868 4.220 1.00 0.23 C ATOM 334 C ASP A 22 2.944 -1.672 4.722 1.00 0.21 C ATOM 335 O ASP A 22 2.846 -1.430 5.923 1.00 0.26 O ATOM 336 CB ASP A 22 5.084 -2.894 4.931 1.00 0.26 C ATOM 337 CG ASP A 22 4.979 -3.348 6.375 1.00 0.34 C ATOM 338 OD1 ASP A 22 4.545 -4.492 6.610 1.00 0.94 O ATOM 339 OD2 ASP A 22 5.330 -2.552 7.272 1.00 1.22 O ATOM 0 H ASP A 22 4.773 -2.350 2.477 1.00 0.21 H new ATOM 0 HA ASP A 22 3.178 -3.779 4.441 1.00 0.23 H new ATOM 0 HB2 ASP A 22 5.760 -3.560 4.394 1.00 0.26 H new ATOM 0 HB3 ASP A 22 5.526 -1.898 4.899 1.00 0.26 H new ATOM 344 N VAL A 23 2.405 -0.924 3.789 1.00 0.17 N ATOM 345 CA VAL A 23 1.628 0.248 4.085 1.00 0.18 C ATOM 346 C VAL A 23 0.143 -0.068 4.112 1.00 0.16 C ATOM 347 O VAL A 23 -0.344 -0.878 3.324 1.00 0.18 O ATOM 348 CB VAL A 23 1.885 1.287 3.007 1.00 0.20 C ATOM 349 CG1 VAL A 23 1.478 0.709 1.660 1.00 0.34 C ATOM 350 CG2 VAL A 23 1.143 2.571 3.324 1.00 0.23 C ATOM 0 H VAL A 23 2.497 -1.118 2.792 1.00 0.17 H new ATOM 0 HA VAL A 23 1.921 0.620 5.067 1.00 0.18 H new ATOM 0 HB VAL A 23 2.946 1.536 2.969 1.00 0.20 H new ATOM 0 HG11 VAL A 23 1.658 1.447 0.878 1.00 0.34 H new ATOM 0 HG12 VAL A 23 2.065 -0.187 1.456 1.00 0.34 H new ATOM 0 HG13 VAL A 23 0.419 0.452 1.679 1.00 0.34 H new ATOM 0 HG21 VAL A 23 1.337 3.306 2.543 1.00 0.23 H new ATOM 0 HG22 VAL A 23 0.073 2.370 3.375 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.485 2.962 4.282 1.00 0.23 H new ATOM 360 N GLU A 24 -0.579 0.609 4.983 1.00 0.18 N ATOM 361 CA GLU A 24 -2.008 0.383 5.103 1.00 0.22 C ATOM 362 C GLU A 24 -2.789 1.511 4.457 1.00 0.24 C ATOM 363 O GLU A 24 -2.783 2.642 4.941 1.00 0.48 O ATOM 364 CB GLU A 24 -2.432 0.239 6.563 1.00 0.34 C ATOM 365 CG GLU A 24 -1.839 1.288 7.491 1.00 0.45 C ATOM 366 CD GLU A 24 -0.418 0.965 7.912 1.00 0.86 C ATOM 367 OE1 GLU A 24 0.517 1.323 7.166 1.00 1.22 O ATOM 368 OE2 GLU A 24 -0.240 0.354 8.987 1.00 1.26 O ATOM 0 H GLU A 24 -0.204 1.316 5.615 1.00 0.18 H new ATOM 0 HA GLU A 24 -2.230 -0.550 4.585 1.00 0.22 H new ATOM 0 HB2 GLU A 24 -3.519 0.292 6.621 1.00 0.34 H new ATOM 0 HB3 GLU A 24 -2.142 -0.750 6.918 1.00 0.34 H new ATOM 0 HG2 GLU A 24 -1.854 2.257 6.993 1.00 0.45 H new ATOM 0 HG3 GLU A 24 -2.465 1.376 8.379 1.00 0.45 H new ATOM 375 N TYR A 25 -3.459 1.194 3.363 1.00 0.18 N ATOM 376 CA TYR A 25 -4.252 2.168 2.645 1.00 0.22 C ATOM 377 C TYR A 25 -5.724 1.810 2.721 1.00 0.30 C ATOM 378 O TYR A 25 -6.084 0.640 2.769 1.00 0.65 O ATOM 379 CB TYR A 25 -3.826 2.235 1.185 1.00 0.23 C ATOM 380 CG TYR A 25 -2.657 3.153 0.925 1.00 0.21 C ATOM 381 CD1 TYR A 25 -1.357 2.742 1.182 1.00 0.34 C ATOM 382 CD2 TYR A 25 -2.854 4.440 0.460 1.00 0.27 C ATOM 383 CE1 TYR A 25 -0.285 3.588 0.979 1.00 0.38 C ATOM 384 CE2 TYR A 25 -1.790 5.294 0.261 1.00 0.25 C ATOM 385 CZ TYR A 25 -0.505 4.820 0.374 1.00 0.25 C ATOM 386 OH TYR A 25 0.552 5.723 0.328 1.00 0.30 O ATOM 0 H TYR A 25 -3.467 0.260 2.952 1.00 0.18 H new ATOM 0 HA TYR A 25 -4.092 3.141 3.109 1.00 0.22 H new ATOM 0 HB2 TYR A 25 -3.568 1.231 0.847 1.00 0.23 H new ATOM 0 HB3 TYR A 25 -4.674 2.566 0.585 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -1.180 1.741 1.548 1.00 0.34 H new ATOM 0 HD2 TYR A 25 -3.857 4.782 0.249 1.00 0.27 H new ATOM 0 HE1 TYR A 25 0.709 3.297 1.285 1.00 0.38 H new ATOM 0 HE2 TYR A 25 -1.966 6.331 0.017 1.00 0.25 H new ATOM 0 HH TYR A 25 1.124 5.518 -0.441 1.00 0.30 H new ATOM 396 N LEU A 26 -6.567 2.820 2.727 1.00 0.19 N ATOM 397 CA LEU A 26 -7.994 2.621 2.770 1.00 0.19 C ATOM 398 C LEU A 26 -8.495 2.538 1.351 1.00 0.17 C ATOM 399 O LEU A 26 -7.818 2.990 0.431 1.00 0.17 O ATOM 400 CB LEU A 26 -8.676 3.783 3.494 1.00 0.20 C ATOM 401 CG LEU A 26 -10.184 3.891 3.252 1.00 0.29 C ATOM 402 CD1 LEU A 26 -10.888 4.485 4.457 1.00 0.88 C ATOM 403 CD2 LEU A 26 -10.482 4.703 1.999 1.00 0.96 C ATOM 0 H LEU A 26 -6.280 3.799 2.702 1.00 0.19 H new ATOM 0 HA LEU A 26 -8.224 1.704 3.312 1.00 0.19 H new ATOM 0 HB2 LEU A 26 -8.500 3.679 4.565 1.00 0.20 H new ATOM 0 HB3 LEU A 26 -8.204 4.715 3.182 1.00 0.20 H new ATOM 0 HG LEU A 26 -10.568 2.882 3.099 1.00 0.29 H new ATOM 0 HD11 LEU A 26 -11.958 4.550 4.258 1.00 0.88 H new ATOM 0 HD12 LEU A 26 -10.719 3.850 5.327 1.00 0.88 H new ATOM 0 HD13 LEU A 26 -10.494 5.482 4.654 1.00 0.88 H new ATOM 0 HD21 LEU A 26 -11.560 4.763 1.852 1.00 0.96 H new ATOM 0 HD22 LEU A 26 -10.075 5.708 2.111 1.00 0.96 H new ATOM 0 HD23 LEU A 26 -10.025 4.220 1.135 1.00 0.96 H new ATOM 415 N VAL A 27 -9.660 1.962 1.144 1.00 0.18 N ATOM 416 CA VAL A 27 -10.170 1.893 -0.203 1.00 0.18 C ATOM 417 C VAL A 27 -11.670 2.137 -0.298 1.00 0.18 C ATOM 418 O VAL A 27 -12.481 1.334 0.165 1.00 0.22 O ATOM 419 CB VAL A 27 -9.756 0.584 -0.921 1.00 0.24 C ATOM 420 CG1 VAL A 27 -8.616 -0.122 -0.196 1.00 0.40 C ATOM 421 CG2 VAL A 27 -10.917 -0.384 -1.152 1.00 0.36 C ATOM 0 H VAL A 27 -10.252 1.549 1.865 1.00 0.18 H new ATOM 0 HA VAL A 27 -9.697 2.720 -0.733 1.00 0.18 H new ATOM 0 HB VAL A 27 -9.408 0.898 -1.905 1.00 0.24 H new ATOM 0 HG11 VAL A 27 -8.355 -1.035 -0.731 1.00 0.40 H new ATOM 0 HG12 VAL A 27 -7.748 0.536 -0.156 1.00 0.40 H new ATOM 0 HG13 VAL A 27 -8.929 -0.372 0.818 1.00 0.40 H new ATOM 0 HG21 VAL A 27 -10.551 -1.277 -1.659 1.00 0.36 H new ATOM 0 HG22 VAL A 27 -11.353 -0.664 -0.193 1.00 0.36 H new ATOM 0 HG23 VAL A 27 -11.675 0.098 -1.769 1.00 0.36 H new ATOM 431 N ARG A 28 -12.020 3.266 -0.895 1.00 0.16 N ATOM 432 CA ARG A 28 -13.408 3.598 -1.126 1.00 0.18 C ATOM 433 C ARG A 28 -13.784 3.027 -2.465 1.00 0.16 C ATOM 434 O ARG A 28 -13.830 3.739 -3.469 1.00 0.20 O ATOM 435 CB ARG A 28 -13.639 5.105 -1.109 1.00 0.21 C ATOM 436 CG ARG A 28 -12.894 5.828 0.000 1.00 1.14 C ATOM 437 CD ARG A 28 -13.325 7.282 0.108 1.00 1.22 C ATOM 438 NE ARG A 28 -12.444 8.051 0.983 1.00 1.99 N ATOM 439 CZ ARG A 28 -12.648 9.328 1.297 1.00 2.29 C ATOM 440 NH1 ARG A 28 -13.704 9.970 0.817 1.00 2.04 N ATOM 441 NH2 ARG A 28 -11.798 9.961 2.094 1.00 3.27 N ATOM 0 H ARG A 28 -11.357 3.966 -1.227 1.00 0.16 H new ATOM 0 HA ARG A 28 -14.025 3.179 -0.331 1.00 0.18 H new ATOM 0 HB2 ARG A 28 -13.334 5.521 -2.069 1.00 0.21 H new ATOM 0 HB3 ARG A 28 -14.706 5.298 -1.003 1.00 0.21 H new ATOM 0 HG2 ARG A 28 -13.074 5.323 0.949 1.00 1.14 H new ATOM 0 HG3 ARG A 28 -11.822 5.779 -0.189 1.00 1.14 H new ATOM 0 HD2 ARG A 28 -13.333 7.732 -0.885 1.00 1.22 H new ATOM 0 HD3 ARG A 28 -14.345 7.330 0.488 1.00 1.22 H new ATOM 0 HE ARG A 28 -11.627 7.583 1.375 1.00 1.99 H new ATOM 0 HH11 ARG A 28 -14.361 9.485 0.206 1.00 2.04 H new ATOM 0 HH12 ARG A 28 -13.859 10.949 1.059 1.00 2.04 H new ATOM 0 HH21 ARG A 28 -10.986 9.469 2.467 1.00 3.27 H new ATOM 0 HH22 ARG A 28 -11.956 10.940 2.334 1.00 3.27 H new ATOM 455 N TRP A 29 -14.030 1.720 -2.452 1.00 0.19 N ATOM 456 CA TRP A 29 -14.391 0.948 -3.638 1.00 0.25 C ATOM 457 C TRP A 29 -15.094 1.801 -4.674 1.00 0.25 C ATOM 458 O TRP A 29 -16.308 1.969 -4.632 1.00 0.30 O ATOM 459 CB TRP A 29 -15.306 -0.197 -3.223 1.00 0.34 C ATOM 460 CG TRP A 29 -14.975 -1.509 -3.873 1.00 0.44 C ATOM 461 CD1 TRP A 29 -14.106 -1.721 -4.905 1.00 0.61 C ATOM 462 CD2 TRP A 29 -15.517 -2.791 -3.538 1.00 0.67 C ATOM 463 NE1 TRP A 29 -14.070 -3.056 -5.226 1.00 0.93 N ATOM 464 CE2 TRP A 29 -14.928 -3.734 -4.402 1.00 0.98 C ATOM 465 CE3 TRP A 29 -16.440 -3.235 -2.587 1.00 0.71 C ATOM 466 CZ2 TRP A 29 -15.233 -5.091 -4.344 1.00 1.30 C ATOM 467 CZ3 TRP A 29 -16.744 -4.583 -2.531 1.00 1.02 C ATOM 468 CH2 TRP A 29 -16.142 -5.497 -3.404 1.00 1.31 C ATOM 0 H TRP A 29 -13.983 1.158 -1.602 1.00 0.19 H new ATOM 0 HA TRP A 29 -13.474 0.567 -4.087 1.00 0.25 H new ATOM 0 HB2 TRP A 29 -15.254 -0.316 -2.141 1.00 0.34 H new ATOM 0 HB3 TRP A 29 -16.335 0.068 -3.466 1.00 0.34 H new ATOM 0 HD1 TRP A 29 -13.531 -0.951 -5.397 1.00 0.61 H new ATOM 0 HE1 TRP A 29 -13.497 -3.474 -5.959 1.00 0.93 H new ATOM 0 HE3 TRP A 29 -16.908 -2.538 -1.908 1.00 0.71 H new ATOM 0 HZ2 TRP A 29 -14.769 -5.798 -5.016 1.00 1.30 H new ATOM 0 HZ3 TRP A 29 -17.458 -4.936 -1.802 1.00 1.02 H new ATOM 0 HH2 TRP A 29 -16.400 -6.543 -3.335 1.00 1.31 H new ATOM 479 N LYS A 30 -14.286 2.394 -5.557 1.00 0.25 N ATOM 480 CA LYS A 30 -14.795 3.240 -6.659 1.00 0.30 C ATOM 481 C LYS A 30 -16.203 2.821 -7.112 1.00 0.36 C ATOM 482 O LYS A 30 -17.026 3.662 -7.473 1.00 0.42 O ATOM 483 CB LYS A 30 -13.827 3.194 -7.854 1.00 0.35 C ATOM 484 CG LYS A 30 -14.012 1.989 -8.772 1.00 0.69 C ATOM 485 CD LYS A 30 -12.850 1.838 -9.743 1.00 1.11 C ATOM 486 CE LYS A 30 -13.008 2.739 -10.959 1.00 1.70 C ATOM 487 NZ LYS A 30 -13.159 4.172 -10.581 1.00 2.46 N ATOM 0 H LYS A 30 -13.270 2.308 -5.536 1.00 0.25 H new ATOM 0 HA LYS A 30 -14.862 4.259 -6.278 1.00 0.30 H new ATOM 0 HB2 LYS A 30 -13.951 4.104 -8.441 1.00 0.35 H new ATOM 0 HB3 LYS A 30 -12.804 3.194 -7.477 1.00 0.35 H new ATOM 0 HG2 LYS A 30 -14.104 1.084 -8.171 1.00 0.69 H new ATOM 0 HG3 LYS A 30 -14.942 2.096 -9.331 1.00 0.69 H new ATOM 0 HD2 LYS A 30 -11.917 2.077 -9.233 1.00 1.11 H new ATOM 0 HD3 LYS A 30 -12.780 0.800 -10.067 1.00 1.11 H new ATOM 0 HE2 LYS A 30 -12.140 2.626 -11.608 1.00 1.70 H new ATOM 0 HE3 LYS A 30 -13.879 2.423 -11.533 1.00 1.70 H new ATOM 0 HZ1 LYS A 30 -12.927 4.773 -11.398 1.00 2.46 H new ATOM 0 HZ2 LYS A 30 -14.140 4.352 -10.287 1.00 2.46 H new ATOM 0 HZ3 LYS A 30 -12.516 4.393 -9.794 1.00 2.46 H new ATOM 501 N ASP A 31 -16.459 1.515 -7.092 1.00 0.39 N ATOM 502 CA ASP A 31 -17.763 0.977 -7.466 1.00 0.48 C ATOM 503 C ASP A 31 -18.385 0.248 -6.277 1.00 0.45 C ATOM 504 O ASP A 31 -18.740 -0.927 -6.370 1.00 0.52 O ATOM 505 CB ASP A 31 -17.629 0.019 -8.653 1.00 0.59 C ATOM 506 CG ASP A 31 -16.978 0.670 -9.857 1.00 1.31 C ATOM 507 OD1 ASP A 31 -17.622 1.537 -10.484 1.00 2.02 O ATOM 508 OD2 ASP A 31 -15.824 0.313 -10.172 1.00 1.92 O ATOM 0 H ASP A 31 -15.777 0.808 -6.819 1.00 0.39 H new ATOM 0 HA ASP A 31 -18.409 1.804 -7.759 1.00 0.48 H new ATOM 0 HB2 ASP A 31 -17.041 -0.848 -8.351 1.00 0.59 H new ATOM 0 HB3 ASP A 31 -18.617 -0.348 -8.933 1.00 0.59 H new ATOM 513 N GLY A 32 -18.512 0.957 -5.159 1.00 0.39 N ATOM 514 CA GLY A 32 -19.070 0.366 -3.956 1.00 0.40 C ATOM 515 C GLY A 32 -19.867 1.356 -3.130 1.00 0.42 C ATOM 516 O GLY A 32 -20.384 2.343 -3.655 1.00 0.59 O ATOM 0 H GLY A 32 -18.237 1.935 -5.065 1.00 0.39 H new ATOM 0 HA2 GLY A 32 -19.712 -0.470 -4.232 1.00 0.40 H new ATOM 0 HA3 GLY A 32 -18.262 -0.040 -3.348 1.00 0.40 H new ATOM 520 N GLY A 33 -19.962 1.089 -1.830 1.00 0.43 N ATOM 521 CA GLY A 33 -20.694 1.967 -0.938 1.00 0.48 C ATOM 522 C GLY A 33 -19.991 2.153 0.394 1.00 0.46 C ATOM 523 O GLY A 33 -19.879 3.273 0.893 1.00 0.86 O ATOM 0 H GLY A 33 -19.543 0.276 -1.379 1.00 0.43 H new ATOM 0 HA2 GLY A 33 -20.826 2.938 -1.415 1.00 0.48 H new ATOM 0 HA3 GLY A 33 -21.690 1.558 -0.767 1.00 0.48 H new ATOM 527 N ASP A 34 -19.514 1.052 0.968 1.00 0.45 N ATOM 528 CA ASP A 34 -18.816 1.096 2.248 1.00 0.40 C ATOM 529 C ASP A 34 -17.313 1.265 2.041 1.00 0.38 C ATOM 530 O ASP A 34 -16.799 1.037 0.947 1.00 0.62 O ATOM 531 CB ASP A 34 -19.090 -0.180 3.045 1.00 0.55 C ATOM 532 CG ASP A 34 -18.387 -0.184 4.390 1.00 1.31 C ATOM 533 OD1 ASP A 34 -18.911 0.440 5.336 1.00 1.40 O ATOM 534 OD2 ASP A 34 -17.313 -0.812 4.495 1.00 2.13 O ATOM 0 H ASP A 34 -19.598 0.118 0.566 1.00 0.45 H new ATOM 0 HA ASP A 34 -19.188 1.954 2.808 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -20.164 -0.285 3.199 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -18.765 -1.044 2.466 1.00 0.55 H new ATOM 539 N CYS A 35 -16.615 1.666 3.100 1.00 0.40 N ATOM 540 CA CYS A 35 -15.172 1.865 3.032 1.00 0.44 C ATOM 541 C CYS A 35 -14.441 0.876 3.936 1.00 0.39 C ATOM 542 O CYS A 35 -14.858 0.627 5.067 1.00 0.61 O ATOM 543 CB CYS A 35 -14.815 3.298 3.432 1.00 0.72 C ATOM 544 SG CYS A 35 -15.571 4.566 2.389 1.00 1.60 S ATOM 0 H CYS A 35 -17.025 1.859 4.014 1.00 0.40 H new ATOM 0 HA CYS A 35 -14.855 1.691 2.004 1.00 0.44 H new ATOM 0 HB2 CYS A 35 -15.122 3.462 4.465 1.00 0.72 H new ATOM 0 HB3 CYS A 35 -13.732 3.414 3.399 1.00 0.72 H new ATOM 0 HG CYS A 35 -15.212 5.743 2.808 1.00 1.60 H new ATOM 550 N GLU A 36 -13.349 0.316 3.427 1.00 0.32 N ATOM 551 CA GLU A 36 -12.556 -0.647 4.184 1.00 0.43 C ATOM 552 C GLU A 36 -11.076 -0.276 4.145 1.00 0.34 C ATOM 553 O GLU A 36 -10.660 0.570 3.353 1.00 0.36 O ATOM 554 CB GLU A 36 -12.760 -2.055 3.623 1.00 0.63 C ATOM 555 CG GLU A 36 -14.191 -2.555 3.744 1.00 1.20 C ATOM 556 CD GLU A 36 -14.644 -2.681 5.185 1.00 1.70 C ATOM 557 OE1 GLU A 36 -14.387 -3.739 5.798 1.00 2.22 O ATOM 558 OE2 GLU A 36 -15.257 -1.723 5.700 1.00 2.27 O ATOM 0 H GLU A 36 -12.992 0.512 2.492 1.00 0.32 H new ATOM 0 HA GLU A 36 -12.889 -0.627 5.222 1.00 0.43 H new ATOM 0 HB2 GLU A 36 -12.468 -2.065 2.573 1.00 0.63 H new ATOM 0 HB3 GLU A 36 -12.097 -2.745 4.145 1.00 0.63 H new ATOM 0 HG2 GLU A 36 -14.857 -1.872 3.216 1.00 1.20 H new ATOM 0 HG3 GLU A 36 -14.276 -3.525 3.254 1.00 1.20 H new ATOM 565 N TRP A 37 -10.285 -0.912 5.003 1.00 0.40 N ATOM 566 CA TRP A 37 -8.854 -0.641 5.071 1.00 0.33 C ATOM 567 C TRP A 37 -8.039 -1.784 4.476 1.00 0.35 C ATOM 568 O TRP A 37 -8.425 -2.949 4.569 1.00 0.46 O ATOM 569 CB TRP A 37 -8.436 -0.416 6.523 1.00 0.38 C ATOM 570 CG TRP A 37 -9.037 0.818 7.123 1.00 0.39 C ATOM 571 CD1 TRP A 37 -9.394 1.957 6.460 1.00 0.45 C ATOM 572 CD2 TRP A 37 -9.350 1.042 8.504 1.00 0.46 C ATOM 573 NE1 TRP A 37 -9.912 2.874 7.342 1.00 0.51 N ATOM 574 CE2 TRP A 37 -9.895 2.337 8.602 1.00 0.50 C ATOM 575 CE3 TRP A 37 -9.224 0.275 9.665 1.00 0.58 C ATOM 576 CZ2 TRP A 37 -10.314 2.880 9.815 1.00 0.61 C ATOM 577 CZ3 TRP A 37 -9.640 0.816 10.868 1.00 0.71 C ATOM 578 CH2 TRP A 37 -10.179 2.107 10.935 1.00 0.70 C ATOM 0 H TRP A 37 -10.611 -1.619 5.661 1.00 0.40 H new ATOM 0 HA TRP A 37 -8.657 0.257 4.486 1.00 0.33 H new ATOM 0 HB2 TRP A 37 -8.729 -1.281 7.117 1.00 0.38 H new ATOM 0 HB3 TRP A 37 -7.350 -0.346 6.575 1.00 0.38 H new ATOM 0 HD1 TRP A 37 -9.285 2.114 5.397 1.00 0.45 H new ATOM 0 HE1 TRP A 37 -10.254 3.804 7.098 1.00 0.51 H new ATOM 0 HE3 TRP A 37 -8.810 -0.721 9.624 1.00 0.58 H new ATOM 0 HZ2 TRP A 37 -10.730 3.875 9.869 1.00 0.61 H new ATOM 0 HZ3 TRP A 37 -9.548 0.232 11.772 1.00 0.71 H new ATOM 0 HH2 TRP A 37 -10.494 2.500 11.890 1.00 0.70 H new ATOM 589 N VAL A 38 -6.905 -1.441 3.871 1.00 0.28 N ATOM 590 CA VAL A 38 -6.028 -2.443 3.273 1.00 0.37 C ATOM 591 C VAL A 38 -5.029 -2.955 4.301 1.00 0.36 C ATOM 592 O VAL A 38 -4.775 -2.299 5.311 1.00 0.31 O ATOM 593 CB VAL A 38 -5.259 -1.884 2.060 1.00 0.41 C ATOM 594 CG1 VAL A 38 -4.351 -2.951 1.464 1.00 0.65 C ATOM 595 CG2 VAL A 38 -6.229 -1.354 1.019 1.00 0.46 C ATOM 0 H VAL A 38 -6.573 -0.481 3.782 1.00 0.28 H new ATOM 0 HA VAL A 38 -6.664 -3.260 2.931 1.00 0.37 H new ATOM 0 HB VAL A 38 -4.633 -1.057 2.395 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -3.816 -2.538 0.609 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -3.634 -3.280 2.216 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -4.952 -3.801 1.140 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -5.671 -0.962 0.168 1.00 0.46 H new ATOM 0 HG22 VAL A 38 -6.881 -2.161 0.685 1.00 0.46 H new ATOM 0 HG23 VAL A 38 -6.832 -0.557 1.455 1.00 0.46 H new ATOM 605 N LYS A 39 -4.465 -4.127 4.040 1.00 0.46 N ATOM 606 CA LYS A 39 -3.508 -4.724 4.958 1.00 0.48 C ATOM 607 C LYS A 39 -2.125 -4.112 4.812 1.00 0.38 C ATOM 608 O LYS A 39 -1.344 -4.506 3.946 1.00 0.45 O ATOM 609 CB LYS A 39 -3.441 -6.239 4.752 1.00 0.63 C ATOM 610 CG LYS A 39 -2.500 -6.945 5.715 1.00 0.67 C ATOM 611 CD LYS A 39 -2.291 -8.399 5.324 1.00 1.09 C ATOM 612 CE LYS A 39 -1.372 -9.112 6.303 1.00 1.61 C ATOM 613 NZ LYS A 39 -1.063 -10.502 5.865 1.00 2.32 N ATOM 0 H LYS A 39 -4.653 -4.680 3.204 1.00 0.46 H new ATOM 0 HA LYS A 39 -3.856 -4.517 5.970 1.00 0.48 H new ATOM 0 HB2 LYS A 39 -4.442 -6.657 4.864 1.00 0.63 H new ATOM 0 HB3 LYS A 39 -3.122 -6.444 3.730 1.00 0.63 H new ATOM 0 HG2 LYS A 39 -1.540 -6.430 5.731 1.00 0.67 H new ATOM 0 HG3 LYS A 39 -2.906 -6.893 6.725 1.00 0.67 H new ATOM 0 HD2 LYS A 39 -3.253 -8.909 5.289 1.00 1.09 H new ATOM 0 HD3 LYS A 39 -1.866 -8.450 4.321 1.00 1.09 H new ATOM 0 HE2 LYS A 39 -0.444 -8.549 6.405 1.00 1.61 H new ATOM 0 HE3 LYS A 39 -1.840 -9.137 7.287 1.00 1.61 H new ATOM 0 HZ1 LYS A 39 -0.434 -10.953 6.560 1.00 2.32 H new ATOM 0 HZ2 LYS A 39 -1.946 -11.047 5.792 1.00 2.32 H new ATOM 0 HZ3 LYS A 39 -0.593 -10.477 4.937 1.00 2.32 H new ATOM 627 N GLY A 40 -1.833 -3.144 5.673 1.00 0.32 N ATOM 628 CA GLY A 40 -0.541 -2.494 5.647 1.00 0.27 C ATOM 629 C GLY A 40 0.465 -3.145 6.571 1.00 0.28 C ATOM 630 O GLY A 40 1.171 -2.463 7.312 1.00 0.35 O ATOM 0 H GLY A 40 -2.471 -2.799 6.390 1.00 0.32 H new ATOM 0 HA2 GLY A 40 -0.153 -2.508 4.628 1.00 0.27 H new ATOM 0 HA3 GLY A 40 -0.661 -1.448 5.928 1.00 0.27 H new ATOM 634 N VAL A 41 0.515 -4.468 6.540 1.00 0.29 N ATOM 635 CA VAL A 41 1.469 -5.215 7.349 1.00 0.39 C ATOM 636 C VAL A 41 2.377 -6.038 6.447 1.00 0.38 C ATOM 637 O VAL A 41 3.091 -6.928 6.913 1.00 0.45 O ATOM 638 CB VAL A 41 0.790 -6.182 8.339 1.00 0.50 C ATOM 639 CG1 VAL A 41 1.630 -6.327 9.598 1.00 0.68 C ATOM 640 CG2 VAL A 41 -0.626 -5.734 8.682 1.00 0.51 C ATOM 0 H VAL A 41 -0.094 -5.048 5.963 1.00 0.29 H new ATOM 0 HA VAL A 41 2.031 -4.476 7.919 1.00 0.39 H new ATOM 0 HB VAL A 41 0.715 -7.156 7.855 1.00 0.50 H new ATOM 0 HG11 VAL A 41 1.137 -7.013 10.287 1.00 0.68 H new ATOM 0 HG12 VAL A 41 2.613 -6.719 9.336 1.00 0.68 H new ATOM 0 HG13 VAL A 41 1.743 -5.353 10.074 1.00 0.68 H new ATOM 0 HG21 VAL A 41 -1.072 -6.441 9.382 1.00 0.51 H new ATOM 0 HG22 VAL A 41 -0.594 -4.744 9.137 1.00 0.51 H new ATOM 0 HG23 VAL A 41 -1.226 -5.697 7.773 1.00 0.51 H new ATOM 650 N HIS A 42 2.346 -5.742 5.150 1.00 0.35 N ATOM 651 CA HIS A 42 3.153 -6.469 4.194 1.00 0.40 C ATOM 652 C HIS A 42 4.551 -5.919 4.136 1.00 0.36 C ATOM 653 O HIS A 42 4.903 -5.147 3.248 1.00 0.31 O ATOM 654 CB HIS A 42 2.484 -6.475 2.821 1.00 0.43 C ATOM 655 CG HIS A 42 2.237 -7.858 2.302 1.00 0.64 C ATOM 656 ND1 HIS A 42 0.985 -8.433 2.263 1.00 1.35 N ATOM 657 CD2 HIS A 42 3.092 -8.789 1.817 1.00 1.27 C ATOM 658 CE1 HIS A 42 1.079 -9.658 1.778 1.00 1.32 C ATOM 659 NE2 HIS A 42 2.347 -9.898 1.499 1.00 1.17 N ATOM 0 H HIS A 42 1.770 -5.004 4.745 1.00 0.35 H new ATOM 0 HA HIS A 42 3.232 -7.504 4.526 1.00 0.40 H new ATOM 0 HB2 HIS A 42 1.536 -5.940 2.881 1.00 0.43 H new ATOM 0 HB3 HIS A 42 3.112 -5.933 2.114 1.00 0.43 H new ATOM 0 HD2 HIS A 42 4.160 -8.680 1.702 1.00 1.27 H new ATOM 0 HE1 HIS A 42 0.259 -10.346 1.634 1.00 1.32 H new ATOM 0 HE2 HIS A 42 2.714 -10.767 1.110 1.00 1.17 H new ATOM 668 N VAL A 43 5.329 -6.351 5.119 1.00 0.43 N ATOM 669 CA VAL A 43 6.722 -5.956 5.261 1.00 0.44 C ATOM 670 C VAL A 43 7.554 -6.325 4.048 1.00 0.44 C ATOM 671 O VAL A 43 8.369 -7.246 4.082 1.00 0.54 O ATOM 672 CB VAL A 43 7.351 -6.568 6.531 1.00 0.55 C ATOM 673 CG1 VAL A 43 7.181 -8.079 6.546 1.00 1.49 C ATOM 674 CG2 VAL A 43 8.822 -6.189 6.653 1.00 1.34 C ATOM 0 H VAL A 43 5.008 -6.991 5.846 1.00 0.43 H new ATOM 0 HA VAL A 43 6.724 -4.870 5.350 1.00 0.44 H new ATOM 0 HB VAL A 43 6.826 -6.158 7.394 1.00 0.55 H new ATOM 0 HG11 VAL A 43 7.632 -8.487 7.450 1.00 1.49 H new ATOM 0 HG12 VAL A 43 6.120 -8.326 6.527 1.00 1.49 H new ATOM 0 HG13 VAL A 43 7.669 -8.509 5.671 1.00 1.49 H new ATOM 0 HG21 VAL A 43 9.239 -6.634 7.557 1.00 1.34 H new ATOM 0 HG22 VAL A 43 9.366 -6.557 5.783 1.00 1.34 H new ATOM 0 HG23 VAL A 43 8.915 -5.104 6.707 1.00 1.34 H new ATOM 684 N ALA A 44 7.328 -5.597 2.972 1.00 0.36 N ATOM 685 CA ALA A 44 8.078 -5.787 1.753 1.00 0.42 C ATOM 686 C ALA A 44 9.273 -4.856 1.767 1.00 0.41 C ATOM 687 O ALA A 44 9.511 -4.107 0.820 1.00 0.45 O ATOM 688 CB ALA A 44 7.204 -5.540 0.533 1.00 0.48 C ATOM 0 H ALA A 44 6.623 -4.862 2.921 1.00 0.36 H new ATOM 0 HA ALA A 44 8.425 -6.819 1.695 1.00 0.42 H new ATOM 0 HB1 ALA A 44 7.792 -5.690 -0.372 1.00 0.48 H new ATOM 0 HB2 ALA A 44 6.365 -6.236 0.540 1.00 0.48 H new ATOM 0 HB3 ALA A 44 6.827 -4.517 0.556 1.00 0.48 H new ATOM 694 N GLU A 45 10.027 -4.914 2.865 1.00 0.43 N ATOM 695 CA GLU A 45 11.206 -4.069 3.043 1.00 0.49 C ATOM 696 C GLU A 45 12.040 -4.048 1.777 1.00 0.53 C ATOM 697 O GLU A 45 12.738 -3.079 1.491 1.00 0.62 O ATOM 698 CB GLU A 45 12.047 -4.562 4.221 1.00 0.58 C ATOM 699 CG GLU A 45 13.317 -3.756 4.438 1.00 1.27 C ATOM 700 CD GLU A 45 14.129 -4.251 5.619 1.00 1.96 C ATOM 701 OE1 GLU A 45 14.959 -5.165 5.427 1.00 2.44 O ATOM 702 OE2 GLU A 45 13.937 -3.725 6.735 1.00 2.42 O ATOM 0 H GLU A 45 9.840 -5.541 3.648 1.00 0.43 H new ATOM 0 HA GLU A 45 10.870 -3.054 3.256 1.00 0.49 H new ATOM 0 HB2 GLU A 45 11.444 -4.526 5.128 1.00 0.58 H new ATOM 0 HB3 GLU A 45 12.312 -5.606 4.056 1.00 0.58 H new ATOM 0 HG2 GLU A 45 13.929 -3.800 3.537 1.00 1.27 H new ATOM 0 HG3 GLU A 45 13.056 -2.709 4.595 1.00 1.27 H new ATOM 709 N ASP A 46 11.957 -5.130 1.021 1.00 0.54 N ATOM 710 CA ASP A 46 12.682 -5.226 -0.236 1.00 0.62 C ATOM 711 C ASP A 46 12.095 -4.248 -1.239 1.00 0.65 C ATOM 712 O ASP A 46 12.815 -3.457 -1.846 1.00 0.75 O ATOM 713 CB ASP A 46 12.614 -6.647 -0.791 1.00 0.68 C ATOM 714 CG ASP A 46 13.143 -7.678 0.187 1.00 1.64 C ATOM 715 OD1 ASP A 46 14.370 -7.916 0.194 1.00 1.96 O ATOM 716 OD2 ASP A 46 12.332 -8.246 0.947 1.00 2.48 O ATOM 0 H ASP A 46 11.398 -5.951 1.254 1.00 0.54 H new ATOM 0 HA ASP A 46 13.728 -4.978 -0.057 1.00 0.62 H new ATOM 0 HB2 ASP A 46 11.581 -6.886 -1.043 1.00 0.68 H new ATOM 0 HB3 ASP A 46 13.188 -6.700 -1.716 1.00 0.68 H new ATOM 721 N VAL A 47 10.774 -4.292 -1.388 1.00 0.62 N ATOM 722 CA VAL A 47 10.085 -3.405 -2.312 1.00 0.72 C ATOM 723 C VAL A 47 10.394 -1.957 -1.967 1.00 0.75 C ATOM 724 O VAL A 47 10.712 -1.175 -2.831 1.00 0.88 O ATOM 725 CB VAL A 47 8.561 -3.632 -2.282 1.00 0.73 C ATOM 726 CG1 VAL A 47 7.858 -2.669 -3.224 1.00 0.84 C ATOM 727 CG2 VAL A 47 8.237 -5.071 -2.648 1.00 0.76 C ATOM 0 H VAL A 47 10.163 -4.932 -0.881 1.00 0.62 H new ATOM 0 HA VAL A 47 10.441 -3.628 -3.318 1.00 0.72 H new ATOM 0 HB VAL A 47 8.201 -3.442 -1.271 1.00 0.73 H new ATOM 0 HG11 VAL A 47 6.783 -2.845 -3.189 1.00 0.84 H new ATOM 0 HG12 VAL A 47 8.068 -1.644 -2.919 1.00 0.84 H new ATOM 0 HG13 VAL A 47 8.218 -2.826 -4.241 1.00 0.84 H new ATOM 0 HG21 VAL A 47 7.157 -5.218 -2.623 1.00 0.76 H new ATOM 0 HG22 VAL A 47 8.609 -5.284 -3.650 1.00 0.76 H new ATOM 0 HG23 VAL A 47 8.712 -5.744 -1.934 1.00 0.76 H new ATOM 737 N ALA A 48 10.295 -1.650 -0.682 1.00 0.68 N ATOM 738 CA ALA A 48 10.560 -0.329 -0.111 1.00 0.77 C ATOM 739 C ALA A 48 12.036 0.025 -0.211 1.00 0.86 C ATOM 740 O ALA A 48 12.405 1.027 -0.823 1.00 0.99 O ATOM 741 CB ALA A 48 10.125 -0.306 1.346 1.00 0.70 C ATOM 0 H ALA A 48 10.018 -2.336 0.021 1.00 0.68 H new ATOM 0 HA ALA A 48 9.993 0.410 -0.677 1.00 0.77 H new ATOM 0 HB1 ALA A 48 10.323 0.679 1.769 1.00 0.70 H new ATOM 0 HB2 ALA A 48 9.058 -0.521 1.411 1.00 0.70 H new ATOM 0 HB3 ALA A 48 10.681 -1.059 1.904 1.00 0.70 H new ATOM 747 N LYS A 49 12.880 -0.806 0.397 1.00 0.81 N ATOM 748 CA LYS A 49 14.317 -0.573 0.371 1.00 0.92 C ATOM 749 C LYS A 49 14.790 -0.446 -1.066 1.00 0.98 C ATOM 750 O LYS A 49 15.728 0.291 -1.365 1.00 1.11 O ATOM 751 CB LYS A 49 15.065 -1.710 1.072 1.00 0.90 C ATOM 752 CG LYS A 49 14.879 -1.725 2.582 1.00 1.34 C ATOM 753 CD LYS A 49 15.513 -0.508 3.235 1.00 2.07 C ATOM 754 CE LYS A 49 15.371 -0.554 4.749 1.00 2.67 C ATOM 755 NZ LYS A 49 16.015 0.619 5.403 1.00 3.35 N ATOM 0 H LYS A 49 12.594 -1.640 0.909 1.00 0.81 H new ATOM 0 HA LYS A 49 14.528 0.354 0.904 1.00 0.92 H new ATOM 0 HB2 LYS A 49 14.726 -2.662 0.664 1.00 0.90 H new ATOM 0 HB3 LYS A 49 16.128 -1.627 0.847 1.00 0.90 H new ATOM 0 HG2 LYS A 49 13.815 -1.753 2.818 1.00 1.34 H new ATOM 0 HG3 LYS A 49 15.321 -2.632 2.995 1.00 1.34 H new ATOM 0 HD2 LYS A 49 16.569 -0.459 2.968 1.00 2.07 H new ATOM 0 HD3 LYS A 49 15.044 0.398 2.851 1.00 2.07 H new ATOM 0 HE2 LYS A 49 14.314 -0.582 5.014 1.00 2.67 H new ATOM 0 HE3 LYS A 49 15.819 -1.472 5.128 1.00 2.67 H new ATOM 0 HZ1 LYS A 49 15.896 0.550 6.434 1.00 3.35 H new ATOM 0 HZ2 LYS A 49 17.029 0.632 5.171 1.00 3.35 H new ATOM 0 HZ3 LYS A 49 15.570 1.495 5.061 1.00 3.35 H new ATOM 769 N ASP A 50 14.144 -1.187 -1.953 1.00 0.91 N ATOM 770 CA ASP A 50 14.484 -1.145 -3.361 1.00 1.00 C ATOM 771 C ASP A 50 13.639 -0.101 -4.091 1.00 1.12 C ATOM 772 O ASP A 50 13.993 0.344 -5.183 1.00 1.28 O ATOM 773 CB ASP A 50 14.336 -2.543 -3.988 1.00 0.94 C ATOM 774 CG ASP A 50 12.946 -2.863 -4.526 1.00 1.38 C ATOM 775 OD1 ASP A 50 12.412 -2.071 -5.330 1.00 1.45 O ATOM 776 OD2 ASP A 50 12.405 -3.929 -4.163 1.00 2.00 O ATOM 0 H ASP A 50 13.382 -1.824 -1.720 1.00 0.91 H new ATOM 0 HA ASP A 50 15.527 -0.845 -3.463 1.00 1.00 H new ATOM 0 HB2 ASP A 50 15.055 -2.638 -4.802 1.00 0.94 H new ATOM 0 HB3 ASP A 50 14.601 -3.290 -3.240 1.00 0.94 H new ATOM 781 N TYR A 51 12.517 0.286 -3.485 1.00 1.07 N ATOM 782 CA TYR A 51 11.638 1.268 -4.089 1.00 1.22 C ATOM 783 C TYR A 51 12.267 2.643 -3.996 1.00 1.37 C ATOM 784 O TYR A 51 12.569 3.286 -5.001 1.00 1.51 O ATOM 785 CB TYR A 51 10.268 1.320 -3.413 1.00 1.20 C ATOM 786 CG TYR A 51 9.161 0.537 -4.111 1.00 1.26 C ATOM 787 CD1 TYR A 51 9.425 -0.314 -5.185 1.00 1.68 C ATOM 788 CD2 TYR A 51 7.838 0.664 -3.696 1.00 1.11 C ATOM 789 CE1 TYR A 51 8.408 -1.006 -5.816 1.00 1.87 C ATOM 790 CE2 TYR A 51 6.819 -0.029 -4.322 1.00 1.18 C ATOM 791 CZ TYR A 51 7.109 -0.860 -5.382 1.00 1.57 C ATOM 792 OH TYR A 51 6.096 -1.548 -6.010 1.00 1.77 O ATOM 0 H TYR A 51 12.202 -0.067 -2.581 1.00 1.07 H new ATOM 0 HA TYR A 51 11.497 0.970 -5.128 1.00 1.22 H new ATOM 0 HB2 TYR A 51 10.370 0.943 -2.395 1.00 1.20 H new ATOM 0 HB3 TYR A 51 9.959 2.363 -3.337 1.00 1.20 H new ATOM 0 HD1 TYR A 51 10.442 -0.434 -5.529 1.00 1.68 H new ATOM 0 HD2 TYR A 51 7.603 1.317 -2.868 1.00 1.11 H new ATOM 0 HE1 TYR A 51 8.631 -1.659 -6.647 1.00 1.87 H new ATOM 0 HE2 TYR A 51 5.800 0.080 -3.982 1.00 1.18 H new ATOM 0 HH TYR A 51 5.241 -1.335 -5.581 1.00 1.77 H new ATOM 802 N GLU A 52 12.463 3.070 -2.754 1.00 1.35 N ATOM 803 CA GLU A 52 13.032 4.377 -2.468 1.00 1.51 C ATOM 804 C GLU A 52 14.547 4.304 -2.320 1.00 1.55 C ATOM 805 O GLU A 52 15.281 5.081 -2.931 1.00 1.70 O ATOM 806 CB GLU A 52 12.410 4.964 -1.197 1.00 1.52 C ATOM 807 CG GLU A 52 12.842 4.259 0.077 1.00 1.43 C ATOM 808 CD GLU A 52 12.113 4.772 1.302 1.00 1.44 C ATOM 809 OE1 GLU A 52 12.447 5.880 1.771 1.00 1.77 O ATOM 810 OE2 GLU A 52 11.208 4.067 1.794 1.00 1.20 O ATOM 0 H GLU A 52 12.233 2.523 -1.924 1.00 1.35 H new ATOM 0 HA GLU A 52 12.805 5.028 -3.312 1.00 1.51 H new ATOM 0 HB2 GLU A 52 12.677 6.018 -1.126 1.00 1.52 H new ATOM 0 HB3 GLU A 52 11.324 4.915 -1.279 1.00 1.52 H new ATOM 0 HG2 GLU A 52 12.663 3.189 -0.026 1.00 1.43 H new ATOM 0 HG3 GLU A 52 13.915 4.391 0.215 1.00 1.43 H new ATOM 817 N ASP A 53 15.007 3.364 -1.502 1.00 1.43 N ATOM 818 CA ASP A 53 16.431 3.189 -1.258 1.00 1.48 C ATOM 819 C ASP A 53 17.120 2.512 -2.439 1.00 1.47 C ATOM 820 O ASP A 53 18.337 2.606 -2.593 1.00 1.59 O ATOM 821 CB ASP A 53 16.646 2.379 0.022 1.00 1.40 C ATOM 822 CG ASP A 53 16.878 3.263 1.231 1.00 1.76 C ATOM 823 OD1 ASP A 53 15.893 3.835 1.745 1.00 2.30 O ATOM 824 OD2 ASP A 53 18.042 3.383 1.666 1.00 1.84 O ATOM 0 H ASP A 53 14.410 2.710 -0.996 1.00 1.43 H new ATOM 0 HA ASP A 53 16.878 4.176 -1.136 1.00 1.48 H new ATOM 0 HB2 ASP A 53 15.776 1.746 0.199 1.00 1.40 H new ATOM 0 HB3 ASP A 53 17.501 1.716 -0.110 1.00 1.40 H new ATOM 829 N GLY A 54 16.339 1.830 -3.271 1.00 1.36 N ATOM 830 CA GLY A 54 16.904 1.162 -4.428 1.00 1.37 C ATOM 831 C GLY A 54 17.423 2.146 -5.457 1.00 1.49 C ATOM 832 O GLY A 54 18.503 1.961 -6.015 1.00 1.61 O ATOM 0 H GLY A 54 15.330 1.728 -3.165 1.00 1.36 H new ATOM 0 HA2 GLY A 54 17.717 0.510 -4.109 1.00 1.37 H new ATOM 0 HA3 GLY A 54 16.146 0.526 -4.885 1.00 1.37 H new