USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 179:sc= -1.73 (180deg=-1.78) USER MOD Single : A 21 LYS NZ :NH3+ 173:sc=-0.00133 (180deg=-0.0472) USER MOD Single : A 25 TYR OH : rot 36:sc= -0.554! USER MOD Single : A 30 LYS NZ :NH3+ 166:sc= -0.0686 (180deg=-0.321) USER MOD Single : A 35 CYS SG : rot 28:sc= -0.853 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.0571 X(o=-0.057,f=-0.54) 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 5.625 3.720 0.297 1.00 0.41 N ATOM 55 CA PHE A 5 4.229 3.344 0.461 1.00 0.40 C ATOM 56 C PHE A 5 3.522 3.224 -0.896 1.00 0.40 C ATOM 57 O PHE A 5 3.975 3.782 -1.893 1.00 0.65 O ATOM 58 CB PHE A 5 3.522 4.390 1.319 1.00 0.52 C ATOM 59 CG PHE A 5 3.826 5.799 0.900 1.00 0.85 C ATOM 60 CD1 PHE A 5 3.452 6.260 -0.351 1.00 1.24 C ATOM 61 CD2 PHE A 5 4.490 6.663 1.758 1.00 1.61 C ATOM 62 CE1 PHE A 5 3.735 7.555 -0.741 1.00 1.82 C ATOM 63 CE2 PHE A 5 4.774 7.959 1.373 1.00 2.16 C ATOM 64 CZ PHE A 5 4.397 8.405 0.122 1.00 1.82 C ATOM 0 HA PHE A 5 4.189 2.371 0.950 1.00 0.40 H new ATOM 0 HB2 PHE A 5 2.446 4.226 1.267 1.00 0.52 H new ATOM 0 HB3 PHE A 5 3.815 4.256 2.360 1.00 0.52 H new ATOM 0 HD1 PHE A 5 2.933 5.600 -1.030 1.00 1.24 H new ATOM 0 HD2 PHE A 5 4.788 6.319 2.737 1.00 1.61 H new ATOM 0 HE1 PHE A 5 3.439 7.902 -1.720 1.00 1.82 H new ATOM 0 HE2 PHE A 5 5.291 8.623 2.050 1.00 2.16 H new ATOM 0 HZ PHE A 5 4.620 9.417 -0.181 1.00 1.82 H new ATOM 74 N GLU A 6 2.400 2.506 -0.907 1.00 0.26 N ATOM 75 CA GLU A 6 1.604 2.294 -2.115 1.00 0.29 C ATOM 76 C GLU A 6 0.121 2.296 -1.771 1.00 0.27 C ATOM 77 O GLU A 6 -0.275 1.764 -0.737 1.00 0.32 O ATOM 78 CB GLU A 6 1.960 0.958 -2.767 1.00 0.35 C ATOM 79 CG GLU A 6 2.908 1.087 -3.945 1.00 1.04 C ATOM 80 CD GLU A 6 4.221 1.746 -3.577 1.00 1.84 C ATOM 81 OE1 GLU A 6 4.983 1.154 -2.788 1.00 2.41 O ATOM 82 OE2 GLU A 6 4.486 2.859 -4.079 1.00 2.36 O ATOM 0 H GLU A 6 2.017 2.054 -0.077 1.00 0.26 H new ATOM 0 HA GLU A 6 1.823 3.104 -2.811 1.00 0.29 H new ATOM 0 HB2 GLU A 6 2.412 0.307 -2.018 1.00 0.35 H new ATOM 0 HB3 GLU A 6 1.044 0.471 -3.101 1.00 0.35 H new ATOM 0 HG2 GLU A 6 3.107 0.097 -4.355 1.00 1.04 H new ATOM 0 HG3 GLU A 6 2.425 1.666 -4.732 1.00 1.04 H new ATOM 89 N TYR A 7 -0.703 2.867 -2.642 1.00 0.26 N ATOM 90 CA TYR A 7 -2.127 2.924 -2.394 1.00 0.26 C ATOM 91 C TYR A 7 -2.840 1.696 -2.928 1.00 0.24 C ATOM 92 O TYR A 7 -2.929 1.475 -4.135 1.00 0.32 O ATOM 93 CB TYR A 7 -2.716 4.195 -2.995 1.00 0.31 C ATOM 94 CG TYR A 7 -2.545 4.303 -4.495 1.00 0.41 C ATOM 95 CD1 TYR A 7 -3.493 3.777 -5.363 1.00 1.40 C ATOM 96 CD2 TYR A 7 -1.435 4.937 -5.042 1.00 1.25 C ATOM 97 CE1 TYR A 7 -3.340 3.878 -6.732 1.00 1.70 C ATOM 98 CE2 TYR A 7 -1.276 5.041 -6.410 1.00 1.45 C ATOM 99 CZ TYR A 7 -2.231 4.510 -7.251 1.00 1.28 C ATOM 100 OH TYR A 7 -2.076 4.613 -8.614 1.00 1.73 O ATOM 0 H TYR A 7 -0.406 3.293 -3.520 1.00 0.26 H new ATOM 0 HA TYR A 7 -2.278 2.942 -1.315 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -3.779 4.239 -2.757 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -2.248 5.059 -2.523 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -4.364 3.281 -4.961 1.00 1.40 H new ATOM 0 HD2 TYR A 7 -0.685 5.355 -4.387 1.00 1.25 H new ATOM 0 HE1 TYR A 7 -4.087 3.463 -7.393 1.00 1.70 H new ATOM 0 HE2 TYR A 7 -0.408 5.536 -6.819 1.00 1.45 H new ATOM 0 HH TYR A 7 -1.242 5.087 -8.813 1.00 1.73 H new ATOM 110 N ALA A 8 -3.339 0.895 -1.997 1.00 0.23 N ATOM 111 CA ALA A 8 -4.063 -0.318 -2.329 1.00 0.26 C ATOM 112 C ALA A 8 -5.560 -0.037 -2.341 1.00 0.28 C ATOM 113 O ALA A 8 -6.349 -0.801 -1.782 1.00 0.38 O ATOM 114 CB ALA A 8 -3.724 -1.405 -1.317 1.00 0.35 C ATOM 0 H ALA A 8 -3.253 1.069 -0.996 1.00 0.23 H new ATOM 0 HA ALA A 8 -3.770 -0.662 -3.321 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -4.268 -2.316 -1.566 1.00 0.35 H new ATOM 0 HB2 ALA A 8 -2.653 -1.604 -1.341 1.00 0.35 H new ATOM 0 HB3 ALA A 8 -4.009 -1.074 -0.318 1.00 0.35 H new ATOM 120 N GLU A 9 -5.949 1.066 -2.984 1.00 0.25 N ATOM 121 CA GLU A 9 -7.342 1.461 -3.034 1.00 0.32 C ATOM 122 C GLU A 9 -7.898 1.465 -4.440 1.00 0.33 C ATOM 123 O GLU A 9 -7.161 1.432 -5.425 1.00 0.44 O ATOM 124 CB GLU A 9 -7.490 2.824 -2.356 1.00 0.41 C ATOM 125 CG GLU A 9 -7.673 4.020 -3.285 1.00 0.36 C ATOM 126 CD GLU A 9 -6.475 4.270 -4.180 1.00 2.29 C ATOM 127 OE1 GLU A 9 -5.554 4.996 -3.750 1.00 2.65 O ATOM 128 OE2 GLU A 9 -6.462 3.746 -5.313 1.00 2.80 O ATOM 0 H GLU A 9 -5.313 1.695 -3.474 1.00 0.25 H new ATOM 0 HA GLU A 9 -7.934 0.721 -2.495 1.00 0.32 H new ATOM 0 HB2 GLU A 9 -8.345 2.780 -1.681 1.00 0.41 H new ATOM 0 HB3 GLU A 9 -6.607 2.999 -1.741 1.00 0.41 H new ATOM 0 HG2 GLU A 9 -8.554 3.858 -3.905 1.00 0.36 H new ATOM 0 HG3 GLU A 9 -7.863 4.911 -2.687 1.00 0.36 H new ATOM 135 N VAL A 10 -9.221 1.499 -4.512 1.00 0.24 N ATOM 136 CA VAL A 10 -9.891 1.487 -5.776 1.00 0.27 C ATOM 137 C VAL A 10 -10.404 2.862 -6.174 1.00 0.27 C ATOM 138 O VAL A 10 -10.650 3.121 -7.351 1.00 0.35 O ATOM 139 CB VAL A 10 -11.034 0.471 -5.776 1.00 0.31 C ATOM 140 CG1 VAL A 10 -11.531 0.231 -7.195 1.00 0.42 C ATOM 141 CG2 VAL A 10 -10.591 -0.828 -5.115 1.00 0.31 C ATOM 0 H VAL A 10 -9.840 1.535 -3.702 1.00 0.24 H new ATOM 0 HA VAL A 10 -9.153 1.190 -6.521 1.00 0.27 H new ATOM 0 HB VAL A 10 -11.864 0.874 -5.195 1.00 0.31 H new ATOM 0 HG11 VAL A 10 -12.344 -0.494 -7.178 1.00 0.42 H new ATOM 0 HG12 VAL A 10 -11.890 1.169 -7.618 1.00 0.42 H new ATOM 0 HG13 VAL A 10 -10.715 -0.154 -7.806 1.00 0.42 H new ATOM 0 HG21 VAL A 10 -11.416 -1.540 -5.123 1.00 0.31 H new ATOM 0 HG22 VAL A 10 -9.746 -1.245 -5.663 1.00 0.31 H new ATOM 0 HG23 VAL A 10 -10.294 -0.629 -4.085 1.00 0.31 H new ATOM 151 N ASP A 11 -10.558 3.746 -5.198 1.00 0.23 N ATOM 152 CA ASP A 11 -11.034 5.093 -5.477 1.00 0.26 C ATOM 153 C ASP A 11 -10.377 6.131 -4.572 1.00 0.24 C ATOM 154 O ASP A 11 -9.958 7.192 -5.036 1.00 0.28 O ATOM 155 CB ASP A 11 -12.551 5.160 -5.293 1.00 0.31 C ATOM 156 CG ASP A 11 -13.154 6.418 -5.885 1.00 1.76 C ATOM 157 OD1 ASP A 11 -13.330 6.469 -7.120 1.00 2.19 O ATOM 158 OD2 ASP A 11 -13.450 7.354 -5.113 1.00 2.09 O ATOM 0 H ASP A 11 -10.362 3.557 -4.215 1.00 0.23 H new ATOM 0 HA ASP A 11 -10.767 5.322 -6.509 1.00 0.26 H new ATOM 0 HB2 ASP A 11 -13.009 4.288 -5.759 1.00 0.31 H new ATOM 0 HB3 ASP A 11 -12.787 5.114 -4.230 1.00 0.31 H new ATOM 163 N GLU A 12 -10.286 5.821 -3.285 1.00 0.21 N ATOM 164 CA GLU A 12 -9.728 6.771 -2.317 1.00 0.23 C ATOM 165 C GLU A 12 -9.171 6.071 -1.085 1.00 0.23 C ATOM 166 O GLU A 12 -9.499 4.930 -0.822 1.00 0.29 O ATOM 167 CB GLU A 12 -10.805 7.768 -1.895 1.00 0.26 C ATOM 168 CG GLU A 12 -11.254 8.691 -3.016 1.00 0.31 C ATOM 169 CD GLU A 12 -12.349 9.645 -2.583 1.00 1.19 C ATOM 170 OE1 GLU A 12 -12.018 10.746 -2.093 1.00 1.09 O ATOM 171 OE2 GLU A 12 -13.539 9.294 -2.733 1.00 2.18 O ATOM 0 H GLU A 12 -10.586 4.932 -2.886 1.00 0.21 H new ATOM 0 HA GLU A 12 -8.904 7.292 -2.804 1.00 0.23 H new ATOM 0 HB2 GLU A 12 -11.669 7.219 -1.520 1.00 0.26 H new ATOM 0 HB3 GLU A 12 -10.427 8.371 -1.069 1.00 0.26 H new ATOM 0 HG2 GLU A 12 -10.399 9.264 -3.374 1.00 0.31 H new ATOM 0 HG3 GLU A 12 -11.610 8.092 -3.854 1.00 0.31 H new ATOM 178 N ILE A 13 -8.340 6.769 -0.319 1.00 0.22 N ATOM 179 CA ILE A 13 -7.761 6.192 0.893 1.00 0.22 C ATOM 180 C ILE A 13 -7.850 7.189 2.053 1.00 0.27 C ATOM 181 O ILE A 13 -8.546 8.200 1.959 1.00 0.34 O ATOM 182 CB ILE A 13 -6.280 5.787 0.673 1.00 0.20 C ATOM 183 CG1 ILE A 13 -5.383 7.020 0.557 1.00 0.28 C ATOM 184 CG2 ILE A 13 -6.171 4.961 -0.586 1.00 0.20 C ATOM 185 CD1 ILE A 13 -5.688 7.863 -0.661 1.00 0.34 C ATOM 0 H ILE A 13 -8.052 7.728 -0.512 1.00 0.22 H new ATOM 0 HA ILE A 13 -8.333 5.297 1.137 1.00 0.22 H new ATOM 0 HB ILE A 13 -5.949 5.205 1.533 1.00 0.20 H new ATOM 0 HG12 ILE A 13 -5.498 7.631 1.452 1.00 0.28 H new ATOM 0 HG13 ILE A 13 -4.341 6.702 0.520 1.00 0.28 H new ATOM 0 HG21 ILE A 13 -5.131 4.674 -0.744 1.00 0.20 H new ATOM 0 HG22 ILE A 13 -6.784 4.065 -0.487 1.00 0.20 H new ATOM 0 HG23 ILE A 13 -6.519 5.547 -1.437 1.00 0.20 H new ATOM 0 HD11 ILE A 13 -5.018 8.722 -0.686 1.00 0.34 H new ATOM 0 HD12 ILE A 13 -5.546 7.266 -1.562 1.00 0.34 H new ATOM 0 HD13 ILE A 13 -6.720 8.209 -0.614 1.00 0.34 H new ATOM 197 N VAL A 14 -7.142 6.900 3.137 1.00 0.25 N ATOM 198 CA VAL A 14 -7.121 7.777 4.303 1.00 0.30 C ATOM 199 C VAL A 14 -5.784 7.655 5.019 1.00 0.27 C ATOM 200 O VAL A 14 -5.104 8.651 5.268 1.00 0.30 O ATOM 201 CB VAL A 14 -8.274 7.465 5.280 1.00 0.35 C ATOM 202 CG1 VAL A 14 -8.171 8.324 6.532 1.00 0.61 C ATOM 203 CG2 VAL A 14 -9.614 7.679 4.594 1.00 0.67 C ATOM 0 H VAL A 14 -6.571 6.060 3.234 1.00 0.25 H new ATOM 0 HA VAL A 14 -7.257 8.799 3.950 1.00 0.30 H new ATOM 0 HB VAL A 14 -8.198 6.420 5.581 1.00 0.35 H new ATOM 0 HG11 VAL A 14 -8.994 8.086 7.205 1.00 0.61 H new ATOM 0 HG12 VAL A 14 -7.224 8.125 7.033 1.00 0.61 H new ATOM 0 HG13 VAL A 14 -8.221 9.377 6.256 1.00 0.61 H new ATOM 0 HG21 VAL A 14 -10.420 7.456 5.293 1.00 0.67 H new ATOM 0 HG22 VAL A 14 -9.694 8.716 4.267 1.00 0.67 H new ATOM 0 HG23 VAL A 14 -9.690 7.019 3.730 1.00 0.67 H new ATOM 213 N GLU A 15 -5.419 6.426 5.351 1.00 0.28 N ATOM 214 CA GLU A 15 -4.143 6.159 6.006 1.00 0.27 C ATOM 215 C GLU A 15 -3.126 5.744 4.950 1.00 0.26 C ATOM 216 O GLU A 15 -3.450 4.979 4.058 1.00 0.48 O ATOM 217 CB GLU A 15 -4.295 5.057 7.057 1.00 0.32 C ATOM 218 CG GLU A 15 -5.268 5.408 8.171 1.00 1.30 C ATOM 219 CD GLU A 15 -4.820 6.609 8.979 1.00 1.98 C ATOM 220 OE1 GLU A 15 -5.177 7.745 8.601 1.00 2.07 O ATOM 221 OE2 GLU A 15 -4.113 6.414 9.990 1.00 2.96 O ATOM 0 H GLU A 15 -5.987 5.596 5.179 1.00 0.28 H new ATOM 0 HA GLU A 15 -3.801 7.061 6.513 1.00 0.27 H new ATOM 0 HB2 GLU A 15 -4.631 4.143 6.567 1.00 0.32 H new ATOM 0 HB3 GLU A 15 -3.319 4.845 7.492 1.00 0.32 H new ATOM 0 HG2 GLU A 15 -6.249 5.609 7.741 1.00 1.30 H new ATOM 0 HG3 GLU A 15 -5.380 4.550 8.834 1.00 1.30 H new ATOM 228 N LYS A 16 -1.915 6.279 5.015 1.00 0.20 N ATOM 229 CA LYS A 16 -0.898 5.930 4.022 1.00 0.23 C ATOM 230 C LYS A 16 0.529 6.072 4.572 1.00 0.25 C ATOM 231 O LYS A 16 1.159 7.114 4.381 1.00 0.35 O ATOM 232 CB LYS A 16 -1.053 6.834 2.801 1.00 0.32 C ATOM 233 CG LYS A 16 -1.183 8.308 3.149 1.00 0.41 C ATOM 234 CD LYS A 16 -1.301 9.167 1.900 1.00 0.50 C ATOM 235 CE LYS A 16 -1.407 10.643 2.247 1.00 1.43 C ATOM 236 NZ LYS A 16 -1.533 11.492 1.030 1.00 2.13 N ATOM 0 H LYS A 16 -1.612 6.943 5.727 1.00 0.20 H new ATOM 0 HA LYS A 16 -1.048 4.884 3.753 1.00 0.23 H new ATOM 0 HB2 LYS A 16 -0.192 6.698 2.147 1.00 0.32 H new ATOM 0 HB3 LYS A 16 -1.933 6.523 2.238 1.00 0.32 H new ATOM 0 HG2 LYS A 16 -2.060 8.458 3.779 1.00 0.41 H new ATOM 0 HG3 LYS A 16 -0.316 8.624 3.729 1.00 0.41 H new ATOM 0 HD2 LYS A 16 -0.433 9.004 1.262 1.00 0.50 H new ATOM 0 HD3 LYS A 16 -2.178 8.862 1.329 1.00 0.50 H new ATOM 0 HE2 LYS A 16 -2.271 10.803 2.892 1.00 1.43 H new ATOM 0 HE3 LYS A 16 -0.526 10.947 2.812 1.00 1.43 H new ATOM 0 HZ1 LYS A 16 -1.603 12.491 1.310 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 -0.697 11.359 0.426 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 -2.387 11.219 0.504 1.00 2.13 H new ATOM 250 N ARG A 17 1.046 5.047 5.247 1.00 0.22 N ATOM 251 CA ARG A 17 2.404 5.121 5.802 1.00 0.31 C ATOM 252 C ARG A 17 3.024 3.735 5.961 1.00 0.30 C ATOM 253 O ARG A 17 2.789 3.070 6.971 1.00 0.33 O ATOM 254 CB ARG A 17 2.382 5.839 7.152 1.00 0.41 C ATOM 255 CG ARG A 17 3.743 5.919 7.826 1.00 1.20 C ATOM 256 CD ARG A 17 3.679 6.735 9.106 1.00 1.68 C ATOM 257 NE ARG A 17 4.992 6.886 9.727 1.00 2.30 N ATOM 258 CZ ARG A 17 5.901 7.765 9.318 1.00 3.07 C ATOM 259 NH1 ARG A 17 5.648 8.548 8.278 1.00 3.46 N ATOM 260 NH2 ARG A 17 7.064 7.861 9.947 1.00 3.83 N ATOM 0 H ARG A 17 0.559 4.168 5.423 1.00 0.22 H new ATOM 0 HA ARG A 17 3.018 5.684 5.100 1.00 0.31 H new ATOM 0 HB2 ARG A 17 1.997 6.849 7.010 1.00 0.41 H new ATOM 0 HB3 ARG A 17 1.688 5.324 7.816 1.00 0.41 H new ATOM 0 HG2 ARG A 17 4.099 4.914 8.051 1.00 1.20 H new ATOM 0 HG3 ARG A 17 4.464 6.367 7.142 1.00 1.20 H new ATOM 0 HD2 ARG A 17 3.266 7.720 8.887 1.00 1.68 H new ATOM 0 HD3 ARG A 17 2.999 6.253 9.809 1.00 1.68 H new ATOM 0 HE ARG A 17 5.224 6.284 10.517 1.00 2.30 H new ATOM 0 HH11 ARG A 17 4.755 8.476 7.791 1.00 3.46 H new ATOM 0 HH12 ARG A 17 6.347 9.222 7.965 1.00 3.46 H new ATOM 0 HH21 ARG A 17 7.263 7.260 10.747 1.00 3.83 H new ATOM 0 HH22 ARG A 17 7.760 8.536 9.631 1.00 3.83 H new ATOM 274 N GLY A 18 3.812 3.283 4.984 1.00 0.29 N ATOM 275 CA GLY A 18 4.395 1.962 5.110 1.00 0.28 C ATOM 276 C GLY A 18 5.694 1.767 4.365 1.00 0.32 C ATOM 277 O GLY A 18 6.637 2.537 4.513 1.00 0.41 O ATOM 0 H GLY A 18 4.050 3.793 4.133 1.00 0.29 H new ATOM 0 HA2 GLY A 18 4.564 1.755 6.167 1.00 0.28 H new ATOM 0 HA3 GLY A 18 3.674 1.227 4.752 1.00 0.28 H new ATOM 281 N LYS A 19 5.723 0.696 3.574 1.00 0.30 N ATOM 282 CA LYS A 19 6.875 0.316 2.788 1.00 0.36 C ATOM 283 C LYS A 19 6.520 0.311 1.292 1.00 0.45 C ATOM 284 O LYS A 19 6.091 1.325 0.759 1.00 0.76 O ATOM 285 CB LYS A 19 7.293 -1.060 3.271 1.00 0.29 C ATOM 286 CG LYS A 19 7.839 -1.067 4.679 1.00 0.37 C ATOM 287 CD LYS A 19 8.074 -2.484 5.140 1.00 0.33 C ATOM 288 CE LYS A 19 8.727 -2.524 6.512 1.00 0.51 C ATOM 289 NZ LYS A 19 8.892 -3.915 7.013 1.00 1.13 N ATOM 0 H LYS A 19 4.930 0.064 3.466 1.00 0.30 H new ATOM 0 HA LYS A 19 7.696 1.023 2.909 1.00 0.36 H new ATOM 0 HB2 LYS A 19 6.435 -1.730 3.220 1.00 0.29 H new ATOM 0 HB3 LYS A 19 8.049 -1.459 2.595 1.00 0.29 H new ATOM 0 HG2 LYS A 19 8.772 -0.505 4.718 1.00 0.37 H new ATOM 0 HG3 LYS A 19 7.139 -0.570 5.351 1.00 0.37 H new ATOM 0 HD2 LYS A 19 7.125 -3.019 5.172 1.00 0.33 H new ATOM 0 HD3 LYS A 19 8.707 -3.002 4.420 1.00 0.33 H new ATOM 0 HE2 LYS A 19 9.702 -2.039 6.463 1.00 0.51 H new ATOM 0 HE3 LYS A 19 8.122 -1.954 7.218 1.00 0.51 H new ATOM 0 HZ1 LYS A 19 9.356 -3.896 7.943 1.00 1.13 H new ATOM 0 HZ2 LYS A 19 7.959 -4.365 7.101 1.00 1.13 H new ATOM 0 HZ3 LYS A 19 9.477 -4.457 6.345 1.00 1.13 H new ATOM 303 N GLY A 20 6.691 -0.821 0.612 1.00 0.47 N ATOM 304 CA GLY A 20 6.344 -0.904 -0.780 1.00 0.51 C ATOM 305 C GLY A 20 4.919 -1.336 -0.896 1.00 0.42 C ATOM 306 O GLY A 20 4.165 -0.869 -1.743 1.00 0.48 O ATOM 0 H GLY A 20 7.066 -1.681 1.011 1.00 0.47 H new ATOM 0 HA2 GLY A 20 6.486 0.063 -1.263 1.00 0.51 H new ATOM 0 HA3 GLY A 20 6.996 -1.613 -1.290 1.00 0.51 H new ATOM 310 N LYS A 21 4.582 -2.273 -0.035 1.00 0.33 N ATOM 311 CA LYS A 21 3.233 -2.794 0.057 1.00 0.33 C ATOM 312 C LYS A 21 2.851 -3.112 1.514 1.00 0.27 C ATOM 313 O LYS A 21 1.752 -3.594 1.770 1.00 0.32 O ATOM 314 CB LYS A 21 3.086 -4.035 -0.822 1.00 0.46 C ATOM 315 CG LYS A 21 2.405 -3.748 -2.149 1.00 0.88 C ATOM 316 CD LYS A 21 0.970 -3.288 -1.949 1.00 1.58 C ATOM 317 CE LYS A 21 0.165 -4.302 -1.153 1.00 2.52 C ATOM 318 NZ LYS A 21 -1.259 -3.893 -1.011 1.00 3.41 N ATOM 0 H LYS A 21 5.237 -2.696 0.623 1.00 0.33 H new ATOM 0 HA LYS A 21 2.549 -2.025 -0.302 1.00 0.33 H new ATOM 0 HB2 LYS A 21 4.073 -4.458 -1.011 1.00 0.46 H new ATOM 0 HB3 LYS A 21 2.514 -4.789 -0.282 1.00 0.46 H new ATOM 0 HG2 LYS A 21 2.963 -2.982 -2.687 1.00 0.88 H new ATOM 0 HG3 LYS A 21 2.418 -4.645 -2.768 1.00 0.88 H new ATOM 0 HD2 LYS A 21 0.963 -2.329 -1.431 1.00 1.58 H new ATOM 0 HD3 LYS A 21 0.499 -3.129 -2.919 1.00 1.58 H new ATOM 0 HE2 LYS A 21 0.216 -5.273 -1.645 1.00 2.52 H new ATOM 0 HE3 LYS A 21 0.608 -4.422 -0.165 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 -1.799 -4.663 -0.567 1.00 3.41 H new ATOM 0 HZ2 LYS A 21 -1.318 -3.041 -0.417 1.00 3.41 H new ATOM 0 HZ3 LYS A 21 -1.657 -3.688 -1.950 1.00 3.41 H new ATOM 332 N ASP A 22 3.742 -2.800 2.473 1.00 0.21 N ATOM 333 CA ASP A 22 3.480 -3.047 3.883 1.00 0.23 C ATOM 334 C ASP A 22 2.768 -1.866 4.521 1.00 0.21 C ATOM 335 O ASP A 22 2.664 -1.766 5.742 1.00 0.26 O ATOM 336 CB ASP A 22 4.780 -3.287 4.633 1.00 0.26 C ATOM 337 CG ASP A 22 4.557 -3.764 6.054 1.00 0.34 C ATOM 338 OD1 ASP A 22 4.361 -4.983 6.248 1.00 0.94 O ATOM 339 OD2 ASP A 22 4.575 -2.919 6.975 1.00 1.22 O ATOM 0 H ASP A 22 4.650 -2.375 2.285 1.00 0.21 H new ATOM 0 HA ASP A 22 2.845 -3.931 3.945 1.00 0.23 H new ATOM 0 HB2 ASP A 22 5.374 -4.026 4.095 1.00 0.26 H new ATOM 0 HB3 ASP A 22 5.360 -2.364 4.651 1.00 0.26 H new ATOM 344 N VAL A 23 2.308 -0.969 3.683 1.00 0.17 N ATOM 345 CA VAL A 23 1.614 0.214 4.109 1.00 0.18 C ATOM 346 C VAL A 23 0.120 -0.007 4.222 1.00 0.16 C ATOM 347 O VAL A 23 -0.454 -0.853 3.540 1.00 0.18 O ATOM 348 CB VAL A 23 1.856 1.319 3.087 1.00 0.20 C ATOM 349 CG1 VAL A 23 1.326 0.869 1.736 1.00 0.34 C ATOM 350 CG2 VAL A 23 1.206 2.611 3.539 1.00 0.23 C ATOM 0 H VAL A 23 2.409 -1.045 2.671 1.00 0.17 H new ATOM 0 HA VAL A 23 1.994 0.484 5.094 1.00 0.18 H new ATOM 0 HB VAL A 23 2.925 1.511 2.996 1.00 0.20 H new ATOM 0 HG11 VAL A 23 1.495 1.654 0.999 1.00 0.34 H new ATOM 0 HG12 VAL A 23 1.845 -0.038 1.426 1.00 0.34 H new ATOM 0 HG13 VAL A 23 0.257 0.668 1.813 1.00 0.34 H new ATOM 0 HG21 VAL A 23 1.389 3.389 2.798 1.00 0.23 H new ATOM 0 HG22 VAL A 23 0.132 2.459 3.649 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.629 2.916 4.496 1.00 0.23 H new ATOM 360 N GLU A 24 -0.501 0.792 5.065 1.00 0.18 N ATOM 361 CA GLU A 24 -1.933 0.715 5.255 1.00 0.22 C ATOM 362 C GLU A 24 -2.604 1.771 4.389 1.00 0.24 C ATOM 363 O GLU A 24 -2.235 2.942 4.440 1.00 0.48 O ATOM 364 CB GLU A 24 -2.322 0.960 6.713 1.00 0.34 C ATOM 365 CG GLU A 24 -1.789 -0.070 7.694 1.00 0.45 C ATOM 366 CD GLU A 24 -2.165 0.245 9.129 1.00 0.86 C ATOM 367 OE1 GLU A 24 -1.431 1.019 9.779 1.00 1.26 O ATOM 368 OE2 GLU A 24 -3.193 -0.282 9.603 1.00 1.22 O ATOM 0 H GLU A 24 -0.035 1.502 5.630 1.00 0.18 H new ATOM 0 HA GLU A 24 -2.258 -0.287 4.975 1.00 0.22 H new ATOM 0 HB2 GLU A 24 -1.962 1.945 7.010 1.00 0.34 H new ATOM 0 HB3 GLU A 24 -3.409 0.983 6.786 1.00 0.34 H new ATOM 0 HG2 GLU A 24 -2.175 -1.054 7.428 1.00 0.45 H new ATOM 0 HG3 GLU A 24 -0.703 -0.120 7.609 1.00 0.45 H new ATOM 375 N TYR A 25 -3.576 1.362 3.597 1.00 0.18 N ATOM 376 CA TYR A 25 -4.296 2.276 2.739 1.00 0.22 C ATOM 377 C TYR A 25 -5.779 1.944 2.755 1.00 0.30 C ATOM 378 O TYR A 25 -6.165 0.777 2.745 1.00 0.65 O ATOM 379 CB TYR A 25 -3.757 2.223 1.313 1.00 0.23 C ATOM 380 CG TYR A 25 -2.648 3.217 1.043 1.00 0.21 C ATOM 381 CD1 TYR A 25 -1.335 2.932 1.385 1.00 0.34 C ATOM 382 CD2 TYR A 25 -2.913 4.434 0.427 1.00 0.27 C ATOM 383 CE1 TYR A 25 -0.321 3.832 1.120 1.00 0.38 C ATOM 384 CE2 TYR A 25 -1.904 5.334 0.156 1.00 0.25 C ATOM 385 CZ TYR A 25 -0.610 5.027 0.505 1.00 0.25 C ATOM 386 OH TYR A 25 0.400 5.921 0.234 1.00 0.30 O ATOM 0 H TYR A 25 -3.886 0.392 3.532 1.00 0.18 H new ATOM 0 HA TYR A 25 -4.154 3.288 3.117 1.00 0.22 H new ATOM 0 HB2 TYR A 25 -3.388 1.217 1.111 1.00 0.23 H new ATOM 0 HB3 TYR A 25 -4.576 2.408 0.618 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -1.102 1.993 1.865 1.00 0.34 H new ATOM 0 HD2 TYR A 25 -3.929 4.680 0.155 1.00 0.27 H new ATOM 0 HE1 TYR A 25 0.697 3.597 1.395 1.00 0.38 H new ATOM 0 HE2 TYR A 25 -2.129 6.273 -0.327 1.00 0.25 H new ATOM 0 HH TYR A 25 1.212 5.432 -0.014 1.00 0.30 H new ATOM 396 N LEU A 26 -6.602 2.974 2.778 1.00 0.19 N ATOM 397 CA LEU A 26 -8.037 2.812 2.803 1.00 0.19 C ATOM 398 C LEU A 26 -8.556 2.765 1.390 1.00 0.17 C ATOM 399 O LEU A 26 -7.904 3.252 0.471 1.00 0.17 O ATOM 400 CB LEU A 26 -8.689 3.969 3.564 1.00 0.20 C ATOM 401 CG LEU A 26 -10.200 4.091 3.366 1.00 0.29 C ATOM 402 CD1 LEU A 26 -10.878 4.621 4.616 1.00 0.88 C ATOM 403 CD2 LEU A 26 -10.514 4.965 2.161 1.00 0.96 C ATOM 0 H LEU A 26 -6.292 3.946 2.780 1.00 0.19 H new ATOM 0 HA LEU A 26 -8.285 1.881 3.313 1.00 0.19 H new ATOM 0 HB2 LEU A 26 -8.484 3.848 4.628 1.00 0.20 H new ATOM 0 HB3 LEU A 26 -8.219 4.902 3.253 1.00 0.20 H new ATOM 0 HG LEU A 26 -10.596 3.094 3.176 1.00 0.29 H new ATOM 0 HD11 LEU A 26 -11.952 4.696 4.443 1.00 0.88 H new ATOM 0 HD12 LEU A 26 -10.691 3.941 5.447 1.00 0.88 H new ATOM 0 HD13 LEU A 26 -10.479 5.607 4.856 1.00 0.88 H new ATOM 0 HD21 LEU A 26 -11.594 5.039 2.037 1.00 0.96 H new ATOM 0 HD22 LEU A 26 -10.097 5.960 2.315 1.00 0.96 H new ATOM 0 HD23 LEU A 26 -10.076 4.522 1.266 1.00 0.96 H new ATOM 415 N VAL A 27 -9.722 2.181 1.198 1.00 0.18 N ATOM 416 CA VAL A 27 -10.254 2.115 -0.136 1.00 0.18 C ATOM 417 C VAL A 27 -11.759 2.266 -0.214 1.00 0.18 C ATOM 418 O VAL A 27 -12.520 1.411 0.242 1.00 0.22 O ATOM 419 CB VAL A 27 -9.772 0.856 -0.901 1.00 0.24 C ATOM 420 CG1 VAL A 27 -8.588 0.190 -0.211 1.00 0.40 C ATOM 421 CG2 VAL A 27 -10.876 -0.168 -1.166 1.00 0.36 C ATOM 0 H VAL A 27 -10.299 1.760 1.926 1.00 0.18 H new ATOM 0 HA VAL A 27 -9.843 2.991 -0.639 1.00 0.18 H new ATOM 0 HB VAL A 27 -9.450 1.227 -1.874 1.00 0.24 H new ATOM 0 HG11 VAL A 27 -8.282 -0.688 -0.780 1.00 0.40 H new ATOM 0 HG12 VAL A 27 -7.757 0.893 -0.154 1.00 0.40 H new ATOM 0 HG13 VAL A 27 -8.877 -0.112 0.796 1.00 0.40 H new ATOM 0 HG21 VAL A 27 -10.461 -1.020 -1.705 1.00 0.36 H new ATOM 0 HG22 VAL A 27 -11.293 -0.507 -0.218 1.00 0.36 H new ATOM 0 HG23 VAL A 27 -11.662 0.292 -1.765 1.00 0.36 H new ATOM 431 N ARG A 28 -12.167 3.376 -0.800 1.00 0.16 N ATOM 432 CA ARG A 28 -13.559 3.627 -1.060 1.00 0.18 C ATOM 433 C ARG A 28 -13.823 2.959 -2.371 1.00 0.16 C ATOM 434 O ARG A 28 -14.088 3.609 -3.382 1.00 0.20 O ATOM 435 CB ARG A 28 -13.861 5.119 -1.150 1.00 0.21 C ATOM 436 CG ARG A 28 -13.243 5.942 -0.032 1.00 1.14 C ATOM 437 CD ARG A 28 -13.675 7.397 -0.108 1.00 1.22 C ATOM 438 NE ARG A 28 -12.973 8.226 0.867 1.00 1.99 N ATOM 439 CZ ARG A 28 -13.158 9.536 0.993 1.00 2.29 C ATOM 440 NH1 ARG A 28 -14.019 10.166 0.205 1.00 2.04 N ATOM 441 NH2 ARG A 28 -12.479 10.218 1.904 1.00 3.27 N ATOM 0 H ARG A 28 -11.541 4.121 -1.105 1.00 0.16 H new ATOM 0 HA ARG A 28 -14.190 3.247 -0.257 1.00 0.18 H new ATOM 0 HB2 ARG A 28 -13.500 5.495 -2.107 1.00 0.21 H new ATOM 0 HB3 ARG A 28 -14.941 5.262 -1.138 1.00 0.21 H new ATOM 0 HG2 ARG A 28 -13.534 5.525 0.932 1.00 1.14 H new ATOM 0 HG3 ARG A 28 -12.156 5.880 -0.091 1.00 1.14 H new ATOM 0 HD2 ARG A 28 -13.487 7.779 -1.111 1.00 1.22 H new ATOM 0 HD3 ARG A 28 -14.749 7.466 0.064 1.00 1.22 H new ATOM 0 HE ARG A 28 -12.302 7.774 1.488 1.00 1.99 H new ATOM 0 HH11 ARG A 28 -14.541 9.645 -0.500 1.00 2.04 H new ATOM 0 HH12 ARG A 28 -14.159 11.171 0.304 1.00 2.04 H new ATOM 0 HH21 ARG A 28 -11.813 9.738 2.509 1.00 3.27 H new ATOM 0 HH22 ARG A 28 -12.622 11.223 2.000 1.00 3.27 H new ATOM 455 N TRP A 29 -13.720 1.634 -2.318 1.00 0.19 N ATOM 456 CA TRP A 29 -13.871 0.760 -3.461 1.00 0.25 C ATOM 457 C TRP A 29 -14.736 1.377 -4.545 1.00 0.25 C ATOM 458 O TRP A 29 -15.954 1.238 -4.541 1.00 0.30 O ATOM 459 CB TRP A 29 -14.480 -0.543 -2.993 1.00 0.34 C ATOM 460 CG TRP A 29 -14.735 -1.510 -4.104 1.00 0.44 C ATOM 461 CD1 TRP A 29 -14.041 -1.603 -5.275 1.00 0.61 C ATOM 462 CD2 TRP A 29 -15.747 -2.521 -4.150 1.00 0.67 C ATOM 463 NE1 TRP A 29 -14.562 -2.611 -6.052 1.00 0.93 N ATOM 464 CE2 TRP A 29 -15.609 -3.190 -5.382 1.00 0.98 C ATOM 465 CE3 TRP A 29 -16.754 -2.927 -3.271 1.00 0.71 C ATOM 466 CZ2 TRP A 29 -16.443 -4.242 -5.754 1.00 1.30 C ATOM 467 CZ3 TRP A 29 -17.580 -3.971 -3.641 1.00 1.02 C ATOM 468 CH2 TRP A 29 -17.420 -4.618 -4.872 1.00 1.31 C ATOM 0 H TRP A 29 -13.524 1.132 -1.452 1.00 0.19 H new ATOM 0 HA TRP A 29 -12.887 0.591 -3.898 1.00 0.25 H new ATOM 0 HB2 TRP A 29 -13.815 -1.006 -2.264 1.00 0.34 H new ATOM 0 HB3 TRP A 29 -15.419 -0.334 -2.480 1.00 0.34 H new ATOM 0 HD1 TRP A 29 -13.205 -0.977 -5.551 1.00 0.61 H new ATOM 0 HE1 TRP A 29 -14.225 -2.883 -6.975 1.00 0.93 H new ATOM 0 HE3 TRP A 29 -16.885 -2.434 -2.319 1.00 0.71 H new ATOM 0 HZ2 TRP A 29 -16.323 -4.743 -6.703 1.00 1.30 H new ATOM 0 HZ3 TRP A 29 -18.362 -4.293 -2.969 1.00 1.02 H new ATOM 0 HH2 TRP A 29 -18.082 -5.431 -5.131 1.00 1.31 H new ATOM 479 N LYS A 30 -14.062 2.109 -5.434 1.00 0.25 N ATOM 480 CA LYS A 30 -14.710 2.789 -6.574 1.00 0.30 C ATOM 481 C LYS A 30 -15.979 2.071 -7.041 1.00 0.36 C ATOM 482 O LYS A 30 -16.952 2.713 -7.439 1.00 0.42 O ATOM 483 CB LYS A 30 -13.739 2.898 -7.751 1.00 0.35 C ATOM 484 CG LYS A 30 -14.277 3.739 -8.898 1.00 0.69 C ATOM 485 CD LYS A 30 -13.256 3.887 -10.014 1.00 1.11 C ATOM 486 CE LYS A 30 -13.807 4.720 -11.160 1.00 1.70 C ATOM 487 NZ LYS A 30 -14.251 6.067 -10.704 1.00 2.46 N ATOM 0 H LYS A 30 -13.053 2.251 -5.391 1.00 0.25 H new ATOM 0 HA LYS A 30 -14.993 3.782 -6.224 1.00 0.30 H new ATOM 0 HB2 LYS A 30 -12.802 3.330 -7.401 1.00 0.35 H new ATOM 0 HB3 LYS A 30 -13.511 1.898 -8.119 1.00 0.35 H new ATOM 0 HG2 LYS A 30 -15.183 3.279 -9.292 1.00 0.69 H new ATOM 0 HG3 LYS A 30 -14.556 4.725 -8.527 1.00 0.69 H new ATOM 0 HD2 LYS A 30 -12.352 4.355 -9.623 1.00 1.11 H new ATOM 0 HD3 LYS A 30 -12.971 2.901 -10.382 1.00 1.11 H new ATOM 0 HE2 LYS A 30 -13.042 4.831 -11.929 1.00 1.70 H new ATOM 0 HE3 LYS A 30 -14.646 4.197 -11.618 1.00 1.70 H new ATOM 0 HZ1 LYS A 30 -14.395 6.683 -11.530 1.00 2.46 H new ATOM 0 HZ2 LYS A 30 -15.144 5.979 -10.178 1.00 2.46 H new ATOM 0 HZ3 LYS A 30 -13.524 6.481 -10.086 1.00 2.46 H new ATOM 501 N ASP A 31 -15.960 0.744 -6.998 1.00 0.39 N ATOM 502 CA ASP A 31 -17.115 -0.051 -7.396 1.00 0.48 C ATOM 503 C ASP A 31 -17.758 -0.689 -6.167 1.00 0.45 C ATOM 504 O ASP A 31 -17.944 -1.905 -6.108 1.00 0.52 O ATOM 505 CB ASP A 31 -16.703 -1.131 -8.398 1.00 0.59 C ATOM 506 CG ASP A 31 -17.893 -1.879 -8.964 1.00 1.31 C ATOM 507 OD1 ASP A 31 -18.470 -1.408 -9.966 1.00 1.92 O ATOM 508 OD2 ASP A 31 -18.246 -2.940 -8.406 1.00 2.02 O ATOM 0 H ASP A 31 -15.157 0.196 -6.691 1.00 0.39 H new ATOM 0 HA ASP A 31 -17.841 0.605 -7.876 1.00 0.48 H new ATOM 0 HB2 ASP A 31 -16.145 -0.672 -9.214 1.00 0.59 H new ATOM 0 HB3 ASP A 31 -16.032 -1.838 -7.910 1.00 0.59 H new ATOM 513 N GLY A 32 -18.093 0.145 -5.185 1.00 0.39 N ATOM 514 CA GLY A 32 -18.693 -0.344 -3.959 1.00 0.40 C ATOM 515 C GLY A 32 -19.620 0.668 -3.314 1.00 0.42 C ATOM 516 O GLY A 32 -20.382 1.352 -3.997 1.00 0.59 O ATOM 0 H GLY A 32 -17.958 1.155 -5.219 1.00 0.39 H new ATOM 0 HA2 GLY A 32 -19.250 -1.257 -4.171 1.00 0.40 H new ATOM 0 HA3 GLY A 32 -17.905 -0.609 -3.254 1.00 0.40 H new ATOM 520 N GLY A 33 -19.549 0.757 -1.990 1.00 0.43 N ATOM 521 CA GLY A 33 -20.382 1.692 -1.256 1.00 0.48 C ATOM 522 C GLY A 33 -19.703 2.182 0.008 1.00 0.46 C ATOM 523 O GLY A 33 -19.700 3.377 0.299 1.00 0.86 O ATOM 0 H GLY A 33 -18.926 0.195 -1.410 1.00 0.43 H new ATOM 0 HA2 GLY A 33 -20.621 2.543 -1.893 1.00 0.48 H new ATOM 0 HA3 GLY A 33 -21.326 1.212 -0.998 1.00 0.48 H new ATOM 527 N ASP A 34 -19.128 1.249 0.760 1.00 0.45 N ATOM 528 CA ASP A 34 -18.428 1.579 1.995 1.00 0.40 C ATOM 529 C ASP A 34 -16.920 1.481 1.790 1.00 0.38 C ATOM 530 O ASP A 34 -16.458 0.889 0.814 1.00 0.62 O ATOM 531 CB ASP A 34 -18.871 0.643 3.121 1.00 0.55 C ATOM 532 CG ASP A 34 -18.208 0.972 4.444 1.00 1.31 C ATOM 533 OD1 ASP A 34 -18.733 1.841 5.171 1.00 1.40 O ATOM 534 OD2 ASP A 34 -17.162 0.362 4.753 1.00 2.13 O ATOM 0 H ASP A 34 -19.134 0.254 0.534 1.00 0.45 H new ATOM 0 HA ASP A 34 -18.676 2.603 2.274 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -19.953 0.704 3.235 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -18.637 -0.386 2.847 1.00 0.55 H new ATOM 539 N CYS A 35 -16.156 2.060 2.707 1.00 0.40 N ATOM 540 CA CYS A 35 -14.702 2.034 2.606 1.00 0.44 C ATOM 541 C CYS A 35 -14.072 1.374 3.827 1.00 0.39 C ATOM 542 O CYS A 35 -14.498 1.598 4.960 1.00 0.61 O ATOM 543 CB CYS A 35 -14.156 3.452 2.445 1.00 0.72 C ATOM 544 SG CYS A 35 -14.539 4.552 3.827 1.00 1.60 S ATOM 0 H CYS A 35 -16.516 2.551 3.525 1.00 0.40 H new ATOM 0 HA CYS A 35 -14.441 1.445 1.727 1.00 0.44 H new ATOM 0 HB2 CYS A 35 -13.074 3.402 2.324 1.00 0.72 H new ATOM 0 HB3 CYS A 35 -14.559 3.883 1.529 1.00 0.72 H new ATOM 0 HG CYS A 35 -14.676 3.852 4.914 1.00 1.60 H new ATOM 550 N GLU A 36 -13.052 0.559 3.585 1.00 0.32 N ATOM 551 CA GLU A 36 -12.347 -0.132 4.655 1.00 0.43 C ATOM 552 C GLU A 36 -10.841 0.057 4.493 1.00 0.34 C ATOM 553 O GLU A 36 -10.377 0.536 3.459 1.00 0.36 O ATOM 554 CB GLU A 36 -12.702 -1.621 4.650 1.00 0.63 C ATOM 555 CG GLU A 36 -12.335 -2.349 5.933 1.00 1.20 C ATOM 556 CD GLU A 36 -12.844 -1.637 7.172 1.00 1.70 C ATOM 557 OE1 GLU A 36 -14.009 -1.870 7.555 1.00 2.27 O ATOM 558 OE2 GLU A 36 -12.076 -0.847 7.760 1.00 2.22 O ATOM 0 H GLU A 36 -12.694 0.361 2.651 1.00 0.32 H new ATOM 0 HA GLU A 36 -12.653 0.292 5.611 1.00 0.43 H new ATOM 0 HB2 GLU A 36 -13.773 -1.728 4.477 1.00 0.63 H new ATOM 0 HB3 GLU A 36 -12.195 -2.102 3.814 1.00 0.63 H new ATOM 0 HG2 GLU A 36 -12.745 -3.358 5.904 1.00 1.20 H new ATOM 0 HG3 GLU A 36 -11.251 -2.447 5.994 1.00 1.20 H new ATOM 565 N TRP A 37 -10.081 -0.322 5.513 1.00 0.40 N ATOM 566 CA TRP A 37 -8.631 -0.185 5.471 1.00 0.33 C ATOM 567 C TRP A 37 -7.983 -1.420 4.859 1.00 0.35 C ATOM 568 O TRP A 37 -8.446 -2.541 5.063 1.00 0.46 O ATOM 569 CB TRP A 37 -8.081 0.034 6.882 1.00 0.38 C ATOM 570 CG TRP A 37 -8.686 1.217 7.576 1.00 0.39 C ATOM 571 CD1 TRP A 37 -9.118 2.372 6.994 1.00 0.45 C ATOM 572 CD2 TRP A 37 -8.922 1.361 8.982 1.00 0.46 C ATOM 573 NE1 TRP A 37 -9.610 3.227 7.950 1.00 0.51 N ATOM 574 CE2 TRP A 37 -9.501 2.630 9.177 1.00 0.50 C ATOM 575 CE3 TRP A 37 -8.703 0.542 10.094 1.00 0.58 C ATOM 576 CZ2 TRP A 37 -9.862 3.098 10.439 1.00 0.61 C ATOM 577 CZ3 TRP A 37 -9.062 1.009 11.345 1.00 0.71 C ATOM 578 CH2 TRP A 37 -9.635 2.276 11.508 1.00 0.70 C ATOM 0 H TRP A 37 -10.443 -0.725 6.377 1.00 0.40 H new ATOM 0 HA TRP A 37 -8.393 0.678 4.849 1.00 0.33 H new ATOM 0 HB2 TRP A 37 -8.262 -0.860 7.478 1.00 0.38 H new ATOM 0 HB3 TRP A 37 -7.001 0.167 6.827 1.00 0.38 H new ATOM 0 HD1 TRP A 37 -9.079 2.584 5.936 1.00 0.45 H new ATOM 0 HE1 TRP A 37 -9.994 4.155 7.774 1.00 0.51 H new ATOM 0 HE3 TRP A 37 -8.262 -0.437 9.978 1.00 0.58 H new ATOM 0 HZ2 TRP A 37 -10.305 4.074 10.568 1.00 0.61 H new ATOM 0 HZ3 TRP A 37 -8.898 0.386 12.211 1.00 0.71 H new ATOM 0 HH2 TRP A 37 -9.903 2.611 12.499 1.00 0.70 H new ATOM 589 N VAL A 38 -6.906 -1.205 4.110 1.00 0.28 N ATOM 590 CA VAL A 38 -6.192 -2.307 3.482 1.00 0.37 C ATOM 591 C VAL A 38 -5.134 -2.850 4.427 1.00 0.36 C ATOM 592 O VAL A 38 -4.643 -2.137 5.302 1.00 0.31 O ATOM 593 CB VAL A 38 -5.518 -1.880 2.161 1.00 0.41 C ATOM 594 CG1 VAL A 38 -4.732 -3.039 1.563 1.00 0.65 C ATOM 595 CG2 VAL A 38 -6.553 -1.374 1.172 1.00 0.46 C ATOM 0 H VAL A 38 -6.512 -0.283 3.925 1.00 0.28 H new ATOM 0 HA VAL A 38 -6.927 -3.080 3.256 1.00 0.37 H new ATOM 0 HB VAL A 38 -4.824 -1.068 2.378 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -4.264 -2.719 0.632 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -3.962 -3.357 2.266 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -5.407 -3.871 1.362 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -6.058 -1.078 0.247 1.00 0.46 H new ATOM 0 HG22 VAL A 38 -7.272 -2.165 0.961 1.00 0.46 H new ATOM 0 HG23 VAL A 38 -7.073 -0.515 1.597 1.00 0.46 H new ATOM 605 N LYS A 39 -4.785 -4.113 4.245 1.00 0.46 N ATOM 606 CA LYS A 39 -3.798 -4.753 5.096 1.00 0.48 C ATOM 607 C LYS A 39 -2.422 -4.140 4.913 1.00 0.38 C ATOM 608 O LYS A 39 -1.736 -4.397 3.922 1.00 0.45 O ATOM 609 CB LYS A 39 -3.751 -6.258 4.826 1.00 0.63 C ATOM 610 CG LYS A 39 -2.792 -7.012 5.732 1.00 0.67 C ATOM 611 CD LYS A 39 -2.833 -8.509 5.465 1.00 1.09 C ATOM 612 CE LYS A 39 -2.411 -8.835 4.042 1.00 1.61 C ATOM 613 NZ LYS A 39 -2.538 -10.288 3.743 1.00 2.32 N ATOM 0 H LYS A 39 -5.170 -4.714 3.516 1.00 0.46 H new ATOM 0 HA LYS A 39 -4.100 -4.590 6.131 1.00 0.48 H new ATOM 0 HB2 LYS A 39 -4.752 -6.671 4.947 1.00 0.63 H new ATOM 0 HB3 LYS A 39 -3.462 -6.423 3.788 1.00 0.63 H new ATOM 0 HG2 LYS A 39 -1.778 -6.642 5.579 1.00 0.67 H new ATOM 0 HG3 LYS A 39 -3.048 -6.820 6.774 1.00 0.67 H new ATOM 0 HD2 LYS A 39 -2.176 -9.022 6.167 1.00 1.09 H new ATOM 0 HD3 LYS A 39 -3.842 -8.883 5.641 1.00 1.09 H new ATOM 0 HE2 LYS A 39 -3.023 -8.266 3.343 1.00 1.61 H new ATOM 0 HE3 LYS A 39 -1.378 -8.522 3.889 1.00 1.61 H new ATOM 0 HZ1 LYS A 39 -2.240 -10.468 2.763 1.00 2.32 H new ATOM 0 HZ2 LYS A 39 -1.934 -10.830 4.393 1.00 2.32 H new ATOM 0 HZ3 LYS A 39 -3.528 -10.582 3.864 1.00 2.32 H new ATOM 627 N GLY A 40 -2.026 -3.324 5.882 1.00 0.32 N ATOM 628 CA GLY A 40 -0.728 -2.691 5.831 1.00 0.27 C ATOM 629 C GLY A 40 0.333 -3.493 6.550 1.00 0.28 C ATOM 630 O GLY A 40 1.193 -2.936 7.228 1.00 0.35 O ATOM 0 H GLY A 40 -2.584 -3.091 6.703 1.00 0.32 H new ATOM 0 HA2 GLY A 40 -0.434 -2.555 4.790 1.00 0.27 H new ATOM 0 HA3 GLY A 40 -0.793 -1.698 6.276 1.00 0.27 H new ATOM 634 N VAL A 41 0.248 -4.807 6.425 1.00 0.29 N ATOM 635 CA VAL A 41 1.230 -5.694 7.026 1.00 0.39 C ATOM 636 C VAL A 41 2.034 -6.388 5.931 1.00 0.38 C ATOM 637 O VAL A 41 2.819 -7.295 6.207 1.00 0.45 O ATOM 638 CB VAL A 41 0.579 -6.774 7.908 1.00 0.50 C ATOM 639 CG1 VAL A 41 1.574 -7.296 8.932 1.00 0.68 C ATOM 640 CG2 VAL A 41 -0.672 -6.242 8.593 1.00 0.51 C ATOM 0 H VAL A 41 -0.493 -5.284 5.911 1.00 0.29 H new ATOM 0 HA VAL A 41 1.874 -5.079 7.655 1.00 0.39 H new ATOM 0 HB VAL A 41 0.280 -7.602 7.265 1.00 0.50 H new ATOM 0 HG11 VAL A 41 1.097 -8.059 9.547 1.00 0.68 H new ATOM 0 HG12 VAL A 41 2.432 -7.729 8.418 1.00 0.68 H new ATOM 0 HG13 VAL A 41 1.908 -6.475 9.566 1.00 0.68 H new ATOM 0 HG21 VAL A 41 -1.111 -7.027 9.209 1.00 0.51 H new ATOM 0 HG22 VAL A 41 -0.409 -5.391 9.222 1.00 0.51 H new ATOM 0 HG23 VAL A 41 -1.393 -5.927 7.839 1.00 0.51 H new ATOM 650 N HIS A 42 1.839 -5.952 4.683 1.00 0.35 N ATOM 651 CA HIS A 42 2.540 -6.546 3.559 1.00 0.40 C ATOM 652 C HIS A 42 3.984 -6.113 3.559 1.00 0.36 C ATOM 653 O HIS A 42 4.406 -5.287 2.755 1.00 0.31 O ATOM 654 CB HIS A 42 1.834 -6.197 2.249 1.00 0.43 C ATOM 655 CG HIS A 42 1.252 -7.385 1.548 1.00 0.64 C ATOM 656 ND1 HIS A 42 -0.055 -7.791 1.718 1.00 1.35 N ATOM 657 CD2 HIS A 42 1.802 -8.256 0.670 1.00 1.27 C ATOM 658 CE1 HIS A 42 -0.283 -8.859 0.976 1.00 1.32 C ATOM 659 NE2 HIS A 42 0.828 -9.162 0.331 1.00 1.17 N ATOM 0 H HIS A 42 1.204 -5.194 4.434 1.00 0.35 H new ATOM 0 HA HIS A 42 2.525 -7.632 3.656 1.00 0.40 H new ATOM 0 HB2 HIS A 42 1.038 -5.481 2.454 1.00 0.43 H new ATOM 0 HB3 HIS A 42 2.543 -5.704 1.584 1.00 0.43 H new ATOM 0 HD2 HIS A 42 2.818 -8.241 0.304 1.00 1.27 H new ATOM 0 HE1 HIS A 42 -1.219 -9.394 0.908 1.00 1.32 H new ATOM 0 HE2 HIS A 42 0.944 -9.943 -0.315 1.00 1.17 H new ATOM 668 N VAL A 43 4.726 -6.748 4.459 1.00 0.43 N ATOM 669 CA VAL A 43 6.141 -6.472 4.675 1.00 0.44 C ATOM 670 C VAL A 43 6.987 -6.630 3.420 1.00 0.44 C ATOM 671 O VAL A 43 7.730 -7.599 3.270 1.00 0.54 O ATOM 672 CB VAL A 43 6.713 -7.380 5.787 1.00 0.55 C ATOM 673 CG1 VAL A 43 8.188 -7.090 6.028 1.00 1.49 C ATOM 674 CG2 VAL A 43 5.917 -7.212 7.073 1.00 1.34 C ATOM 0 H VAL A 43 4.357 -7.479 5.067 1.00 0.43 H new ATOM 0 HA VAL A 43 6.194 -5.426 4.976 1.00 0.44 H new ATOM 0 HB VAL A 43 6.625 -8.415 5.456 1.00 0.55 H new ATOM 0 HG11 VAL A 43 8.563 -7.744 6.815 1.00 1.49 H new ATOM 0 HG12 VAL A 43 8.749 -7.268 5.110 1.00 1.49 H new ATOM 0 HG13 VAL A 43 8.310 -6.050 6.331 1.00 1.49 H new ATOM 0 HG21 VAL A 43 6.333 -7.859 7.846 1.00 1.34 H new ATOM 0 HG22 VAL A 43 5.970 -6.174 7.401 1.00 1.34 H new ATOM 0 HG23 VAL A 43 4.876 -7.483 6.895 1.00 1.34 H new ATOM 684 N ALA A 44 6.860 -5.666 2.519 1.00 0.36 N ATOM 685 CA ALA A 44 7.650 -5.646 1.306 1.00 0.42 C ATOM 686 C ALA A 44 8.899 -4.817 1.535 1.00 0.41 C ATOM 687 O ALA A 44 9.234 -3.934 0.745 1.00 0.45 O ATOM 688 CB ALA A 44 6.841 -5.108 0.137 1.00 0.48 C ATOM 0 H ALA A 44 6.211 -4.884 2.611 1.00 0.36 H new ATOM 0 HA ALA A 44 7.942 -6.665 1.053 1.00 0.42 H new ATOM 0 HB1 ALA A 44 7.458 -5.104 -0.761 1.00 0.48 H new ATOM 0 HB2 ALA A 44 5.969 -5.742 -0.025 1.00 0.48 H new ATOM 0 HB3 ALA A 44 6.514 -4.092 0.358 1.00 0.48 H new ATOM 694 N GLU A 45 9.584 -5.119 2.632 1.00 0.43 N ATOM 695 CA GLU A 45 10.803 -4.408 3.003 1.00 0.49 C ATOM 696 C GLU A 45 11.738 -4.306 1.811 1.00 0.53 C ATOM 697 O GLU A 45 12.555 -3.389 1.719 1.00 0.62 O ATOM 698 CB GLU A 45 11.503 -5.119 4.163 1.00 0.58 C ATOM 699 CG GLU A 45 12.783 -4.433 4.614 1.00 1.27 C ATOM 700 CD GLU A 45 12.541 -3.019 5.104 1.00 1.96 C ATOM 701 OE1 GLU A 45 12.501 -2.098 4.261 1.00 2.44 O ATOM 702 OE2 GLU A 45 12.393 -2.833 6.331 1.00 2.42 O ATOM 0 H GLU A 45 9.314 -5.856 3.284 1.00 0.43 H new ATOM 0 HA GLU A 45 10.532 -3.402 3.323 1.00 0.49 H new ATOM 0 HB2 GLU A 45 10.817 -5.181 5.008 1.00 0.58 H new ATOM 0 HB3 GLU A 45 11.734 -6.142 3.865 1.00 0.58 H new ATOM 0 HG2 GLU A 45 13.243 -5.017 5.411 1.00 1.27 H new ATOM 0 HG3 GLU A 45 13.491 -4.411 3.786 1.00 1.27 H new ATOM 709 N ASP A 46 11.611 -5.260 0.902 1.00 0.54 N ATOM 710 CA ASP A 46 12.426 -5.273 -0.300 1.00 0.62 C ATOM 711 C ASP A 46 11.955 -4.198 -1.266 1.00 0.65 C ATOM 712 O ASP A 46 12.762 -3.431 -1.790 1.00 0.75 O ATOM 713 CB ASP A 46 12.367 -6.641 -0.972 1.00 0.68 C ATOM 714 CG ASP A 46 12.852 -7.754 -0.063 1.00 1.64 C ATOM 715 OD1 ASP A 46 14.071 -7.815 0.201 1.00 1.96 O ATOM 716 OD2 ASP A 46 12.013 -8.563 0.385 1.00 2.48 O ATOM 0 H ASP A 46 10.951 -6.035 0.975 1.00 0.54 H new ATOM 0 HA ASP A 46 13.459 -5.068 -0.018 1.00 0.62 H new ATOM 0 HB2 ASP A 46 11.342 -6.848 -1.279 1.00 0.68 H new ATOM 0 HB3 ASP A 46 12.974 -6.624 -1.877 1.00 0.68 H new ATOM 721 N VAL A 47 10.642 -4.128 -1.483 1.00 0.62 N ATOM 722 CA VAL A 47 10.084 -3.137 -2.391 1.00 0.72 C ATOM 723 C VAL A 47 10.470 -1.737 -1.933 1.00 0.75 C ATOM 724 O VAL A 47 10.913 -0.929 -2.719 1.00 0.88 O ATOM 725 CB VAL A 47 8.550 -3.252 -2.477 1.00 0.73 C ATOM 726 CG1 VAL A 47 7.976 -2.170 -3.380 1.00 0.84 C ATOM 727 CG2 VAL A 47 8.152 -4.632 -2.979 1.00 0.76 C ATOM 0 H VAL A 47 9.954 -4.741 -1.045 1.00 0.62 H new ATOM 0 HA VAL A 47 10.494 -3.324 -3.384 1.00 0.72 H new ATOM 0 HB VAL A 47 8.139 -3.112 -1.477 1.00 0.73 H new ATOM 0 HG11 VAL A 47 6.892 -2.271 -3.425 1.00 0.84 H new ATOM 0 HG12 VAL A 47 8.232 -1.189 -2.980 1.00 0.84 H new ATOM 0 HG13 VAL A 47 8.392 -2.274 -4.382 1.00 0.84 H new ATOM 0 HG21 VAL A 47 7.066 -4.699 -3.035 1.00 0.76 H new ATOM 0 HG22 VAL A 47 8.577 -4.796 -3.969 1.00 0.76 H new ATOM 0 HG23 VAL A 47 8.528 -5.391 -2.293 1.00 0.76 H new ATOM 737 N ALA A 48 10.298 -1.503 -0.643 1.00 0.68 N ATOM 738 CA ALA A 48 10.610 -0.242 0.032 1.00 0.77 C ATOM 739 C ALA A 48 12.110 -0.003 0.080 1.00 0.86 C ATOM 740 O ALA A 48 12.605 1.006 -0.423 1.00 0.99 O ATOM 741 CB ALA A 48 10.054 -0.268 1.447 1.00 0.70 C ATOM 0 H ALA A 48 9.924 -2.208 -0.008 1.00 0.68 H new ATOM 0 HA ALA A 48 10.150 0.570 -0.532 1.00 0.77 H new ATOM 0 HB1 ALA A 48 10.288 0.672 1.947 1.00 0.70 H new ATOM 0 HB2 ALA A 48 8.973 -0.401 1.411 1.00 0.70 H new ATOM 0 HB3 ALA A 48 10.502 -1.094 1.999 1.00 0.70 H new ATOM 747 N LYS A 49 12.832 -0.939 0.689 1.00 0.81 N ATOM 748 CA LYS A 49 14.277 -0.822 0.802 1.00 0.92 C ATOM 749 C LYS A 49 14.884 -0.619 -0.577 1.00 0.98 C ATOM 750 O LYS A 49 15.891 0.068 -0.735 1.00 1.11 O ATOM 751 CB LYS A 49 14.868 -2.066 1.469 1.00 0.90 C ATOM 752 CG LYS A 49 16.370 -1.985 1.686 1.00 1.34 C ATOM 753 CD LYS A 49 16.872 -3.141 2.536 1.00 2.07 C ATOM 754 CE LYS A 49 16.538 -4.483 1.905 1.00 2.67 C ATOM 755 NZ LYS A 49 17.019 -5.622 2.734 1.00 3.35 N ATOM 0 H LYS A 49 12.440 -1.782 1.109 1.00 0.81 H new ATOM 0 HA LYS A 49 14.513 0.041 1.425 1.00 0.92 H new ATOM 0 HB2 LYS A 49 14.378 -2.220 2.431 1.00 0.90 H new ATOM 0 HB3 LYS A 49 14.645 -2.938 0.855 1.00 0.90 H new ATOM 0 HG2 LYS A 49 16.879 -1.992 0.722 1.00 1.34 H new ATOM 0 HG3 LYS A 49 16.619 -1.041 2.170 1.00 1.34 H new ATOM 0 HD2 LYS A 49 17.951 -3.057 2.665 1.00 2.07 H new ATOM 0 HD3 LYS A 49 16.427 -3.084 3.529 1.00 2.07 H new ATOM 0 HE2 LYS A 49 15.459 -4.562 1.770 1.00 2.67 H new ATOM 0 HE3 LYS A 49 16.988 -4.540 0.914 1.00 2.67 H new ATOM 0 HZ1 LYS A 49 16.771 -6.519 2.269 1.00 3.35 H new ATOM 0 HZ2 LYS A 49 18.052 -5.561 2.842 1.00 3.35 H new ATOM 0 HZ3 LYS A 49 16.570 -5.583 3.671 1.00 3.35 H new ATOM 769 N ASP A 50 14.267 -1.236 -1.574 1.00 0.91 N ATOM 770 CA ASP A 50 14.731 -1.110 -2.941 1.00 1.00 C ATOM 771 C ASP A 50 14.025 0.046 -3.647 1.00 1.12 C ATOM 772 O ASP A 50 14.512 0.559 -4.654 1.00 1.28 O ATOM 773 CB ASP A 50 14.538 -2.438 -3.696 1.00 0.94 C ATOM 774 CG ASP A 50 13.205 -2.575 -4.426 1.00 1.38 C ATOM 775 OD1 ASP A 50 12.891 -1.707 -5.268 1.00 1.45 O ATOM 776 OD2 ASP A 50 12.490 -3.565 -4.172 1.00 2.00 O ATOM 0 H ASP A 50 13.444 -1.828 -1.459 1.00 0.91 H new ATOM 0 HA ASP A 50 15.797 -0.884 -2.930 1.00 1.00 H new ATOM 0 HB2 ASP A 50 15.345 -2.548 -4.420 1.00 0.94 H new ATOM 0 HB3 ASP A 50 14.633 -3.260 -2.986 1.00 0.94 H new ATOM 781 N TYR A 51 12.871 0.451 -3.120 1.00 1.07 N ATOM 782 CA TYR A 51 12.117 1.531 -3.724 1.00 1.22 C ATOM 783 C TYR A 51 12.814 2.856 -3.496 1.00 1.37 C ATOM 784 O TYR A 51 13.225 3.540 -4.433 1.00 1.51 O ATOM 785 CB TYR A 51 10.697 1.631 -3.178 1.00 1.20 C ATOM 786 CG TYR A 51 9.641 0.979 -4.055 1.00 1.26 C ATOM 787 CD1 TYR A 51 9.983 0.034 -5.021 1.00 1.68 C ATOM 788 CD2 TYR A 51 8.299 1.311 -3.916 1.00 1.11 C ATOM 789 CE1 TYR A 51 9.020 -0.553 -5.819 1.00 1.87 C ATOM 790 CE2 TYR A 51 7.331 0.724 -4.711 1.00 1.18 C ATOM 791 CZ TYR A 51 7.697 -0.205 -5.659 1.00 1.57 C ATOM 792 OH TYR A 51 6.736 -0.790 -6.451 1.00 1.77 O ATOM 0 H TYR A 51 12.447 0.048 -2.284 1.00 1.07 H new ATOM 0 HA TYR A 51 12.060 1.306 -4.789 1.00 1.22 H new ATOM 0 HB2 TYR A 51 10.667 1.170 -2.191 1.00 1.20 H new ATOM 0 HB3 TYR A 51 10.444 2.683 -3.047 1.00 1.20 H new ATOM 0 HD1 TYR A 51 11.019 -0.244 -5.148 1.00 1.68 H new ATOM 0 HD2 TYR A 51 8.007 2.040 -3.175 1.00 1.11 H new ATOM 0 HE1 TYR A 51 9.303 -1.281 -6.565 1.00 1.87 H new ATOM 0 HE2 TYR A 51 6.292 0.993 -4.589 1.00 1.18 H new ATOM 0 HH TYR A 51 5.854 -0.436 -6.211 1.00 1.77 H new ATOM 802 N GLU A 52 12.933 3.202 -2.221 1.00 1.35 N ATOM 803 CA GLU A 52 13.553 4.452 -1.819 1.00 1.51 C ATOM 804 C GLU A 52 15.047 4.278 -1.564 1.00 1.55 C ATOM 805 O GLU A 52 15.868 5.044 -2.067 1.00 1.70 O ATOM 806 CB GLU A 52 12.871 5.009 -0.566 1.00 1.52 C ATOM 807 CG GLU A 52 13.155 4.210 0.694 1.00 1.43 C ATOM 808 CD GLU A 52 12.393 4.729 1.897 1.00 1.44 C ATOM 809 OE1 GLU A 52 12.798 5.771 2.451 1.00 1.77 O ATOM 810 OE2 GLU A 52 11.391 4.093 2.286 1.00 1.20 O ATOM 0 H GLU A 52 12.605 2.628 -1.444 1.00 1.35 H new ATOM 0 HA GLU A 52 13.429 5.159 -2.639 1.00 1.51 H new ATOM 0 HB2 GLU A 52 13.197 6.038 -0.414 1.00 1.52 H new ATOM 0 HB3 GLU A 52 11.794 5.037 -0.732 1.00 1.52 H new ATOM 0 HG2 GLU A 52 12.892 3.166 0.525 1.00 1.43 H new ATOM 0 HG3 GLU A 52 14.224 4.239 0.905 1.00 1.43 H new ATOM 817 N ASP A 53 15.385 3.265 -0.777 1.00 1.43 N ATOM 818 CA ASP A 53 16.773 2.986 -0.436 1.00 1.48 C ATOM 819 C ASP A 53 17.519 2.367 -1.614 1.00 1.47 C ATOM 820 O ASP A 53 18.741 2.475 -1.711 1.00 1.59 O ATOM 821 CB ASP A 53 16.832 2.059 0.776 1.00 1.40 C ATOM 822 CG ASP A 53 17.071 2.814 2.070 1.00 1.76 C ATOM 823 OD1 ASP A 53 18.249 3.039 2.415 1.00 1.84 O ATOM 824 OD2 ASP A 53 16.080 3.178 2.736 1.00 2.30 O ATOM 0 H ASP A 53 14.713 2.620 -0.361 1.00 1.43 H new ATOM 0 HA ASP A 53 17.262 3.929 -0.192 1.00 1.48 H new ATOM 0 HB2 ASP A 53 15.898 1.503 0.850 1.00 1.40 H new ATOM 0 HB3 ASP A 53 17.628 1.328 0.633 1.00 1.40 H new ATOM 829 N GLY A 54 16.780 1.717 -2.507 1.00 1.36 N ATOM 830 CA GLY A 54 17.398 1.098 -3.665 1.00 1.37 C ATOM 831 C GLY A 54 18.045 2.115 -4.583 1.00 1.49 C ATOM 832 O GLY A 54 19.185 1.937 -5.013 1.00 1.61 O ATOM 0 H GLY A 54 15.767 1.608 -2.450 1.00 1.36 H new ATOM 0 HA2 GLY A 54 18.149 0.381 -3.334 1.00 1.37 H new ATOM 0 HA3 GLY A 54 16.645 0.538 -4.220 1.00 1.37 H new