USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 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 Set 1.1: A 21 LYS NZ :NH3+ -131:sc= 0 (180deg=0) USER MOD Set 1.2: A 42 HIS : no HD1:sc= -1.69 X(o=-1.7,f=-1.8) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -166:sc= -0.0376 (180deg=-0.343) USER MOD Single : A 19 LYS NZ :NH3+ 167:sc= -6.12! (180deg=-6.71!) USER MOD Single : A 25 TYR OH : rot 16:sc= -0.122! USER MOD Single : A 30 LYS NZ :NH3+ -169:sc=-0.00157 (180deg=-0.155) USER MOD Single : A 35 CYS SG : rot 29:sc= -1.51! USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 169:sc=-0.00216 (180deg=-0.152) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 5 5.527 3.491 0.373 1.00 0.41 N ATOM 55 CA PHE A 5 4.159 2.977 0.476 1.00 0.40 C ATOM 56 C PHE A 5 3.512 2.818 -0.901 1.00 0.40 C ATOM 57 O PHE A 5 4.110 3.148 -1.925 1.00 0.65 O ATOM 58 CB PHE A 5 3.290 3.906 1.323 1.00 0.52 C ATOM 59 CG PHE A 5 3.487 5.363 1.012 1.00 0.85 C ATOM 60 CD1 PHE A 5 4.356 5.686 -0.018 1.00 1.61 C ATOM 61 CD2 PHE A 5 4.015 4.977 2.233 1.00 1.24 C ATOM 62 CE1 PHE A 5 5.724 5.628 0.168 1.00 2.16 C ATOM 63 CE2 PHE A 5 5.383 4.915 2.425 1.00 1.82 C ATOM 64 CZ PHE A 5 3.852 8.058 0.437 1.00 1.82 C ATOM 0 HA PHE A 5 4.225 1.999 0.952 1.00 0.40 H new ATOM 0 HB2 PHE A 5 2.242 3.649 1.170 1.00 0.52 H new ATOM 0 HB3 PHE A 5 3.510 3.735 2.377 1.00 0.52 H new ATOM 0 HD1 PHE A 5 3.960 5.986 -0.977 1.00 1.61 H new ATOM 0 HD2 PHE A 5 3.350 4.721 3.045 1.00 1.24 H new ATOM 0 HE1 PHE A 5 6.682 5.130 0.196 1.00 2.16 H new ATOM 0 HE2 PHE A 5 6.243 4.396 2.822 1.00 1.82 H new ATOM 0 HZ PHE A 5 3.290 8.951 0.206 1.00 1.82 H new ATOM 74 N GLU A 6 2.279 2.308 -0.909 1.00 0.26 N ATOM 75 CA GLU A 6 1.525 2.102 -2.140 1.00 0.29 C ATOM 76 C GLU A 6 0.032 2.172 -1.846 1.00 0.27 C ATOM 77 O GLU A 6 -0.409 1.771 -0.767 1.00 0.32 O ATOM 78 CB GLU A 6 1.874 0.752 -2.770 1.00 0.35 C ATOM 79 CG GLU A 6 1.118 0.466 -4.057 1.00 1.04 C ATOM 80 CD GLU A 6 1.470 1.436 -5.168 1.00 1.84 C ATOM 81 OE1 GLU A 6 0.846 2.517 -5.232 1.00 2.36 O ATOM 82 OE2 GLU A 6 2.369 1.115 -5.973 1.00 2.41 O ATOM 0 H GLU A 6 1.780 2.028 -0.065 1.00 0.26 H new ATOM 0 HA GLU A 6 1.791 2.888 -2.847 1.00 0.29 H new ATOM 0 HB2 GLU A 6 2.944 0.721 -2.973 1.00 0.35 H new ATOM 0 HB3 GLU A 6 1.663 -0.040 -2.051 1.00 0.35 H new ATOM 0 HG2 GLU A 6 1.337 -0.550 -4.384 1.00 1.04 H new ATOM 0 HG3 GLU A 6 0.046 0.515 -3.863 1.00 1.04 H new ATOM 89 N TYR A 7 -0.750 2.673 -2.793 1.00 0.26 N ATOM 90 CA TYR A 7 -2.184 2.776 -2.597 1.00 0.26 C ATOM 91 C TYR A 7 -2.886 1.516 -3.059 1.00 0.24 C ATOM 92 O TYR A 7 -2.978 1.239 -4.254 1.00 0.32 O ATOM 93 CB TYR A 7 -2.770 3.988 -3.326 1.00 0.31 C ATOM 94 CG TYR A 7 -1.755 5.003 -3.825 1.00 0.41 C ATOM 95 CD1 TYR A 7 -0.693 5.415 -3.029 1.00 1.40 C ATOM 96 CD2 TYR A 7 -1.875 5.558 -5.093 1.00 1.25 C ATOM 97 CE1 TYR A 7 0.221 6.347 -3.483 1.00 1.70 C ATOM 98 CE2 TYR A 7 -0.963 6.489 -5.555 1.00 1.45 C ATOM 99 CZ TYR A 7 0.082 6.880 -4.745 1.00 1.28 C ATOM 100 OH TYR A 7 0.990 7.808 -5.200 1.00 1.73 O ATOM 0 H TYR A 7 -0.417 3.011 -3.696 1.00 0.26 H new ATOM 0 HA TYR A 7 -2.350 2.906 -1.528 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -3.351 3.633 -4.177 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -3.464 4.494 -2.655 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -0.580 5.000 -2.038 1.00 1.40 H new ATOM 0 HD2 TYR A 7 -2.695 5.257 -5.729 1.00 1.25 H new ATOM 0 HE1 TYR A 7 1.040 6.656 -2.851 1.00 1.70 H new ATOM 0 HE2 TYR A 7 -1.069 6.908 -6.545 1.00 1.45 H new ATOM 0 HH TYR A 7 0.749 8.083 -6.109 1.00 1.73 H new ATOM 110 N ALA A 8 -3.383 0.755 -2.096 1.00 0.23 N ATOM 111 CA ALA A 8 -4.089 -0.478 -2.394 1.00 0.26 C ATOM 112 C ALA A 8 -5.589 -0.235 -2.465 1.00 0.28 C ATOM 113 O ALA A 8 -6.380 -1.107 -2.110 1.00 0.38 O ATOM 114 CB ALA A 8 -3.781 -1.528 -1.340 1.00 0.35 C ATOM 0 H ALA A 8 -3.310 0.971 -1.102 1.00 0.23 H new ATOM 0 HA ALA A 8 -3.751 -0.840 -3.365 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -4.317 -2.448 -1.575 1.00 0.35 H new ATOM 0 HB2 ALA A 8 -2.709 -1.726 -1.326 1.00 0.35 H new ATOM 0 HB3 ALA A 8 -4.096 -1.165 -0.362 1.00 0.35 H new ATOM 120 N GLU A 9 -5.980 0.950 -2.928 1.00 0.25 N ATOM 121 CA GLU A 9 -7.391 1.287 -3.017 1.00 0.32 C ATOM 122 C GLU A 9 -7.923 1.194 -4.413 1.00 0.33 C ATOM 123 O GLU A 9 -7.194 0.952 -5.375 1.00 0.44 O ATOM 124 CB GLU A 9 -7.645 2.673 -2.442 1.00 0.41 C ATOM 125 CG GLU A 9 -7.387 3.826 -3.400 1.00 0.36 C ATOM 126 CD GLU A 9 -7.846 -1.838 0.383 1.00 2.29 C ATOM 127 OE1 GLU A 9 -8.946 -2.271 0.782 1.00 2.80 O ATOM 128 OE2 GLU A 9 -7.203 -2.358 -0.552 1.00 2.65 O ATOM 0 H GLU A 9 -5.345 1.683 -3.243 1.00 0.25 H new ATOM 0 HA GLU A 9 -7.929 0.547 -2.425 1.00 0.32 H new ATOM 0 HB2 GLU A 9 -8.680 2.726 -2.105 1.00 0.41 H new ATOM 0 HB3 GLU A 9 -7.016 2.805 -1.561 1.00 0.41 H new ATOM 0 HG2 GLU A 9 -7.926 4.031 -4.325 1.00 0.36 H new ATOM 0 HG3 GLU A 9 -6.694 4.653 -3.245 1.00 0.36 H new ATOM 135 N VAL A 10 -9.221 1.395 -4.499 1.00 0.24 N ATOM 136 CA VAL A 10 -9.900 1.311 -5.751 1.00 0.27 C ATOM 137 C VAL A 10 -10.368 2.670 -6.249 1.00 0.27 C ATOM 138 O VAL A 10 -10.649 2.839 -7.434 1.00 0.35 O ATOM 139 CB VAL A 10 -11.060 0.322 -5.655 1.00 0.31 C ATOM 140 CG1 VAL A 10 -11.669 0.061 -7.023 1.00 0.42 C ATOM 141 CG2 VAL A 10 -10.580 -0.970 -5.006 1.00 0.31 C ATOM 0 H VAL A 10 -9.820 1.619 -3.704 1.00 0.24 H new ATOM 0 HA VAL A 10 -9.188 0.944 -6.490 1.00 0.27 H new ATOM 0 HB VAL A 10 -11.843 0.754 -5.032 1.00 0.31 H new ATOM 0 HG11 VAL A 10 -12.492 -0.646 -6.926 1.00 0.42 H new ATOM 0 HG12 VAL A 10 -12.042 0.997 -7.440 1.00 0.42 H new ATOM 0 HG13 VAL A 10 -10.910 -0.355 -7.686 1.00 0.42 H new ATOM 0 HG21 VAL A 10 -11.410 -1.674 -4.939 1.00 0.31 H new ATOM 0 HG22 VAL A 10 -9.783 -1.405 -5.608 1.00 0.31 H new ATOM 0 HG23 VAL A 10 -10.203 -0.757 -4.006 1.00 0.31 H new ATOM 151 N ASP A 11 -10.421 3.643 -5.349 1.00 0.23 N ATOM 152 CA ASP A 11 -10.847 4.986 -5.715 1.00 0.26 C ATOM 153 C ASP A 11 -10.180 6.042 -4.838 1.00 0.24 C ATOM 154 O ASP A 11 -9.730 7.076 -5.329 1.00 0.28 O ATOM 155 CB ASP A 11 -12.367 5.112 -5.595 1.00 0.31 C ATOM 156 CG ASP A 11 -12.879 6.436 -6.125 1.00 1.76 C ATOM 157 OD1 ASP A 11 -13.120 6.533 -7.347 1.00 2.09 O ATOM 158 OD2 ASP A 11 -13.042 7.376 -5.319 1.00 2.19 O ATOM 0 H ASP A 11 -10.176 3.528 -4.366 1.00 0.23 H new ATOM 0 HA ASP A 11 -10.545 5.155 -6.749 1.00 0.26 H new ATOM 0 HB2 ASP A 11 -12.841 4.297 -6.142 1.00 0.31 H new ATOM 0 HB3 ASP A 11 -12.657 5.005 -4.550 1.00 0.31 H new ATOM 163 N GLU A 12 -10.122 5.771 -3.540 1.00 0.21 N ATOM 164 CA GLU A 12 -9.541 6.720 -2.589 1.00 0.23 C ATOM 165 C GLU A 12 -8.989 6.012 -1.359 1.00 0.23 C ATOM 166 O GLU A 12 -9.250 4.838 -1.154 1.00 0.29 O ATOM 167 CB GLU A 12 -10.599 7.738 -2.165 1.00 0.26 C ATOM 168 CG GLU A 12 -10.980 8.713 -3.267 1.00 0.31 C ATOM 169 CD GLU A 12 -11.988 9.747 -2.806 1.00 1.19 C ATOM 170 OE1 GLU A 12 -11.565 10.782 -2.249 1.00 1.09 O ATOM 171 OE2 GLU A 12 -13.201 9.521 -3.000 1.00 2.18 O ATOM 0 H GLU A 12 -10.467 4.908 -3.120 1.00 0.21 H new ATOM 0 HA GLU A 12 -8.714 7.229 -3.084 1.00 0.23 H new ATOM 0 HB2 GLU A 12 -11.492 7.206 -1.837 1.00 0.26 H new ATOM 0 HB3 GLU A 12 -10.229 8.299 -1.307 1.00 0.26 H new ATOM 0 HG2 GLU A 12 -10.084 9.219 -3.625 1.00 0.31 H new ATOM 0 HG3 GLU A 12 -11.392 8.159 -4.111 1.00 0.31 H new ATOM 178 N ILE A 13 -8.231 6.736 -0.541 1.00 0.22 N ATOM 179 CA ILE A 13 -7.660 6.175 0.685 1.00 0.22 C ATOM 180 C ILE A 13 -7.706 7.222 1.802 1.00 0.27 C ATOM 181 O ILE A 13 -8.343 8.265 1.655 1.00 0.34 O ATOM 182 CB ILE A 13 -6.193 5.706 0.479 1.00 0.20 C ATOM 183 CG1 ILE A 13 -5.260 6.904 0.301 1.00 0.28 C ATOM 184 CG2 ILE A 13 -6.112 4.819 -0.740 1.00 0.20 C ATOM 185 CD1 ILE A 13 -5.553 7.696 -0.955 1.00 0.34 C ATOM 0 H ILE A 13 -7.996 7.715 -0.703 1.00 0.22 H new ATOM 0 HA ILE A 13 -8.256 5.305 0.959 1.00 0.22 H new ATOM 0 HB ILE A 13 -5.880 5.150 1.363 1.00 0.20 H new ATOM 0 HG12 ILE A 13 -5.349 7.560 1.167 1.00 0.28 H new ATOM 0 HG13 ILE A 13 -4.228 6.554 0.271 1.00 0.28 H new ATOM 0 HG21 ILE A 13 -5.083 4.491 -0.883 1.00 0.20 H new ATOM 0 HG22 ILE A 13 -6.754 3.949 -0.600 1.00 0.20 H new ATOM 0 HG23 ILE A 13 -6.441 5.376 -1.618 1.00 0.20 H new ATOM 0 HD11 ILE A 13 -4.859 8.533 -1.027 1.00 0.34 H new ATOM 0 HD12 ILE A 13 -5.437 7.052 -1.827 1.00 0.34 H new ATOM 0 HD13 ILE A 13 -6.575 8.074 -0.917 1.00 0.34 H new ATOM 197 N VAL A 14 -7.032 6.943 2.910 1.00 0.25 N ATOM 198 CA VAL A 14 -6.985 7.874 4.033 1.00 0.30 C ATOM 199 C VAL A 14 -5.671 7.721 4.784 1.00 0.27 C ATOM 200 O VAL A 14 -4.910 8.677 4.932 1.00 0.30 O ATOM 201 CB VAL A 14 -8.171 7.674 5.003 1.00 0.35 C ATOM 202 CG1 VAL A 14 -8.036 8.578 6.221 1.00 0.61 C ATOM 203 CG2 VAL A 14 -9.490 7.942 4.291 1.00 0.67 C ATOM 0 H VAL A 14 -6.510 6.079 3.057 1.00 0.25 H new ATOM 0 HA VAL A 14 -7.059 8.882 3.624 1.00 0.30 H new ATOM 0 HB VAL A 14 -8.159 6.639 5.343 1.00 0.35 H new ATOM 0 HG11 VAL A 14 -8.883 8.418 6.888 1.00 0.61 H new ATOM 0 HG12 VAL A 14 -7.110 8.344 6.747 1.00 0.61 H new ATOM 0 HG13 VAL A 14 -8.018 9.620 5.901 1.00 0.61 H new ATOM 0 HG21 VAL A 14 -10.316 7.797 4.988 1.00 0.67 H new ATOM 0 HG22 VAL A 14 -9.503 8.968 3.922 1.00 0.67 H new ATOM 0 HG23 VAL A 14 -9.597 7.254 3.453 1.00 0.67 H new ATOM 213 N GLU A 15 -5.412 6.511 5.258 1.00 0.28 N ATOM 214 CA GLU A 15 -4.175 6.221 5.972 1.00 0.27 C ATOM 215 C GLU A 15 -3.119 5.746 4.984 1.00 0.26 C ATOM 216 O GLU A 15 -3.401 4.927 4.124 1.00 0.48 O ATOM 217 CB GLU A 15 -4.413 5.159 7.047 1.00 0.32 C ATOM 218 CG GLU A 15 -5.366 5.606 8.143 1.00 1.30 C ATOM 219 CD GLU A 15 -4.856 6.817 8.899 1.00 1.98 C ATOM 220 OE1 GLU A 15 -4.063 6.635 9.846 1.00 2.96 O ATOM 221 OE2 GLU A 15 -5.251 7.947 8.543 1.00 2.07 O ATOM 0 H GLU A 15 -6.041 5.714 5.162 1.00 0.28 H new ATOM 0 HA GLU A 15 -3.826 7.129 6.463 1.00 0.27 H new ATOM 0 HB2 GLU A 15 -4.810 4.260 6.576 1.00 0.32 H new ATOM 0 HB3 GLU A 15 -3.457 4.888 7.496 1.00 0.32 H new ATOM 0 HG2 GLU A 15 -6.336 5.838 7.704 1.00 1.30 H new ATOM 0 HG3 GLU A 15 -5.521 4.784 8.842 1.00 1.30 H new ATOM 228 N LYS A 16 -1.912 6.274 5.089 1.00 0.20 N ATOM 229 CA LYS A 16 -0.844 5.884 4.170 1.00 0.23 C ATOM 230 C LYS A 16 0.532 6.005 4.828 1.00 0.25 C ATOM 231 O LYS A 16 1.192 7.036 4.699 1.00 0.35 O ATOM 232 CB LYS A 16 -0.895 6.775 2.932 1.00 0.32 C ATOM 233 CG LYS A 16 -1.038 8.253 3.256 1.00 0.41 C ATOM 234 CD LYS A 16 -1.231 9.084 1.999 1.00 0.50 C ATOM 235 CE LYS A 16 -1.355 10.565 2.324 1.00 1.43 C ATOM 236 NZ LYS A 16 -2.465 10.832 3.279 1.00 2.13 N ATOM 0 H LYS A 16 -1.644 6.965 5.790 1.00 0.20 H new ATOM 0 HA LYS A 16 -0.996 4.841 3.892 1.00 0.23 H new ATOM 0 HB2 LYS A 16 0.013 6.625 2.348 1.00 0.32 H new ATOM 0 HB3 LYS A 16 -1.731 6.466 2.305 1.00 0.32 H new ATOM 0 HG2 LYS A 16 -1.887 8.399 3.924 1.00 0.41 H new ATOM 0 HG3 LYS A 16 -0.151 8.597 3.788 1.00 0.41 H new ATOM 0 HD2 LYS A 16 -0.389 8.927 1.325 1.00 0.50 H new ATOM 0 HD3 LYS A 16 -2.126 8.749 1.474 1.00 0.50 H new ATOM 0 HE2 LYS A 16 -0.417 10.924 2.748 1.00 1.43 H new ATOM 0 HE3 LYS A 16 -1.524 11.126 1.405 1.00 1.43 H new ATOM 0 HZ1 LYS A 16 -2.673 11.851 3.294 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 -3.313 10.310 2.980 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 -2.186 10.522 4.232 1.00 2.13 H new ATOM 250 N ARG A 17 0.970 4.956 5.520 1.00 0.22 N ATOM 251 CA ARG A 17 2.266 4.987 6.207 1.00 0.31 C ATOM 252 C ARG A 17 2.855 3.588 6.367 1.00 0.30 C ATOM 253 O ARG A 17 2.530 2.886 7.324 1.00 0.33 O ATOM 254 CB ARG A 17 2.130 5.639 7.590 1.00 0.41 C ATOM 255 CG ARG A 17 1.770 7.116 7.549 1.00 1.20 C ATOM 256 CD ARG A 17 0.271 7.334 7.698 1.00 1.68 C ATOM 257 NE ARG A 17 -0.111 8.713 7.405 1.00 2.30 N ATOM 258 CZ ARG A 17 -1.354 9.172 7.518 1.00 3.07 C ATOM 259 NH1 ARG A 17 -2.327 8.365 7.919 1.00 3.46 N ATOM 260 NH2 ARG A 17 -1.624 10.438 7.231 1.00 3.83 N ATOM 0 H ARG A 17 0.456 4.081 5.622 1.00 0.22 H new ATOM 0 HA ARG A 17 2.941 5.578 5.588 1.00 0.31 H new ATOM 0 HB2 ARG A 17 1.367 5.106 8.157 1.00 0.41 H new ATOM 0 HB3 ARG A 17 3.070 5.520 8.130 1.00 0.41 H new ATOM 0 HG2 ARG A 17 2.295 7.641 8.347 1.00 1.20 H new ATOM 0 HG3 ARG A 17 2.109 7.547 6.607 1.00 1.20 H new ATOM 0 HD2 ARG A 17 -0.262 6.660 7.028 1.00 1.68 H new ATOM 0 HD3 ARG A 17 -0.033 7.081 8.714 1.00 1.68 H new ATOM 0 HE ARG A 17 0.615 9.359 7.097 1.00 2.30 H new ATOM 0 HH11 ARG A 17 -2.122 7.391 8.141 1.00 3.46 H new ATOM 0 HH12 ARG A 17 -3.280 8.719 8.005 1.00 3.46 H new ATOM 0 HH21 ARG A 17 -0.878 11.061 6.923 1.00 3.83 H new ATOM 0 HH22 ARG A 17 -2.578 10.788 7.318 1.00 3.83 H new ATOM 274 N GLY A 18 3.717 3.175 5.441 1.00 0.29 N ATOM 275 CA GLY A 18 4.305 1.855 5.554 1.00 0.28 C ATOM 276 C GLY A 18 5.675 1.732 4.917 1.00 0.32 C ATOM 277 O GLY A 18 6.580 2.517 5.196 1.00 0.41 O ATOM 0 H GLY A 18 4.013 3.719 4.631 1.00 0.29 H new ATOM 0 HA2 GLY A 18 4.382 1.592 6.609 1.00 0.28 H new ATOM 0 HA3 GLY A 18 3.635 1.130 5.093 1.00 0.28 H new ATOM 281 N LYS A 19 5.810 0.721 4.065 1.00 0.30 N ATOM 282 CA LYS A 19 7.053 0.434 3.361 1.00 0.36 C ATOM 283 C LYS A 19 6.918 0.755 1.883 1.00 0.45 C ATOM 284 O LYS A 19 7.480 1.720 1.370 1.00 0.76 O ATOM 285 CB LYS A 19 7.383 -1.037 3.547 1.00 0.29 C ATOM 286 CG LYS A 19 8.066 -1.333 4.865 1.00 0.37 C ATOM 287 CD LYS A 19 8.202 -2.822 5.084 1.00 0.33 C ATOM 288 CE LYS A 19 8.796 -3.129 6.447 1.00 0.51 C ATOM 289 NZ LYS A 19 8.887 -4.592 6.695 1.00 1.13 N ATOM 0 H LYS A 19 5.054 0.074 3.843 1.00 0.30 H new ATOM 0 HA LYS A 19 7.853 1.052 3.767 1.00 0.36 H new ATOM 0 HB2 LYS A 19 6.464 -1.620 3.482 1.00 0.29 H new ATOM 0 HB3 LYS A 19 8.026 -1.364 2.730 1.00 0.29 H new ATOM 0 HG2 LYS A 19 9.052 -0.868 4.880 1.00 0.37 H new ATOM 0 HG3 LYS A 19 7.494 -0.893 5.682 1.00 0.37 H new ATOM 0 HD2 LYS A 19 7.224 -3.295 4.997 1.00 0.33 H new ATOM 0 HD3 LYS A 19 8.834 -3.250 4.305 1.00 0.33 H new ATOM 0 HE2 LYS A 19 9.789 -2.686 6.518 1.00 0.51 H new ATOM 0 HE3 LYS A 19 8.185 -2.667 7.222 1.00 0.51 H new ATOM 0 HZ1 LYS A 19 9.489 -4.767 7.525 1.00 1.13 H new ATOM 0 HZ2 LYS A 19 7.936 -4.974 6.871 1.00 1.13 H new ATOM 0 HZ3 LYS A 19 9.299 -5.060 5.863 1.00 1.13 H new ATOM 303 N GLY A 20 6.201 -0.113 1.220 1.00 0.47 N ATOM 304 CA GLY A 20 5.907 0.010 -0.178 1.00 0.51 C ATOM 305 C GLY A 20 4.598 -0.675 -0.416 1.00 0.42 C ATOM 306 O GLY A 20 3.692 -0.152 -1.059 1.00 0.48 O ATOM 0 H GLY A 20 5.797 -0.945 1.650 1.00 0.47 H new ATOM 0 HA2 GLY A 20 5.851 1.059 -0.469 1.00 0.51 H new ATOM 0 HA3 GLY A 20 6.695 -0.445 -0.778 1.00 0.51 H new ATOM 310 N LYS A 21 4.533 -1.873 0.136 1.00 0.33 N ATOM 311 CA LYS A 21 3.340 -2.690 0.104 1.00 0.33 C ATOM 312 C LYS A 21 2.938 -3.080 1.534 1.00 0.27 C ATOM 313 O LYS A 21 1.850 -3.606 1.753 1.00 0.32 O ATOM 314 CB LYS A 21 3.557 -3.936 -0.749 1.00 0.46 C ATOM 315 CG LYS A 21 2.579 -4.051 -1.898 1.00 0.88 C ATOM 316 CD LYS A 21 2.499 -5.472 -2.425 1.00 1.58 C ATOM 317 CE LYS A 21 1.777 -6.384 -1.447 1.00 2.52 C ATOM 318 NZ LYS A 21 1.765 -7.798 -1.911 1.00 3.41 N ATOM 0 H LYS A 21 5.316 -2.308 0.623 1.00 0.33 H new ATOM 0 HA LYS A 21 2.533 -2.112 -0.347 1.00 0.33 H new ATOM 0 HB2 LYS A 21 4.573 -3.925 -1.145 1.00 0.46 H new ATOM 0 HB3 LYS A 21 3.471 -4.820 -0.117 1.00 0.46 H new ATOM 0 HG2 LYS A 21 1.591 -3.728 -1.569 1.00 0.88 H new ATOM 0 HG3 LYS A 21 2.882 -3.381 -2.702 1.00 0.88 H new ATOM 0 HD2 LYS A 21 1.979 -5.478 -3.383 1.00 1.58 H new ATOM 0 HD3 LYS A 21 3.504 -5.852 -2.606 1.00 1.58 H new ATOM 0 HE2 LYS A 21 2.261 -6.326 -0.472 1.00 2.52 H new ATOM 0 HE3 LYS A 21 0.752 -6.036 -1.316 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 0.798 -8.176 -1.849 1.00 3.41 H new ATOM 0 HZ2 LYS A 21 2.091 -7.842 -2.898 1.00 3.41 H new ATOM 0 HZ3 LYS A 21 2.398 -8.365 -1.311 1.00 3.41 H new ATOM 332 N ASP A 22 3.819 -2.797 2.514 1.00 0.21 N ATOM 333 CA ASP A 22 3.544 -3.098 3.912 1.00 0.23 C ATOM 334 C ASP A 22 2.777 -1.973 4.579 1.00 0.21 C ATOM 335 O ASP A 22 2.583 -1.966 5.792 1.00 0.26 O ATOM 336 CB ASP A 22 4.846 -3.312 4.676 1.00 0.26 C ATOM 337 CG ASP A 22 4.629 -3.982 6.020 1.00 0.34 C ATOM 338 OD1 ASP A 22 4.576 -5.229 6.056 1.00 0.94 O ATOM 339 OD2 ASP A 22 4.513 -3.267 7.035 1.00 1.22 O ATOM 0 H ASP A 22 4.726 -2.359 2.351 1.00 0.21 H new ATOM 0 HA ASP A 22 2.941 -4.006 3.933 1.00 0.23 H new ATOM 0 HB2 ASP A 22 5.520 -3.922 4.075 1.00 0.26 H new ATOM 0 HB3 ASP A 22 5.336 -2.350 4.828 1.00 0.26 H new ATOM 344 N VAL A 23 2.361 -1.023 3.777 1.00 0.17 N ATOM 345 CA VAL A 23 1.609 0.106 4.250 1.00 0.18 C ATOM 346 C VAL A 23 0.121 -0.194 4.225 1.00 0.16 C ATOM 347 O VAL A 23 -0.341 -1.041 3.461 1.00 0.18 O ATOM 348 CB VAL A 23 1.879 1.312 3.364 1.00 0.20 C ATOM 349 CG1 VAL A 23 1.438 1.011 1.947 1.00 0.34 C ATOM 350 CG2 VAL A 23 1.177 2.531 3.911 1.00 0.23 C ATOM 0 H VAL A 23 2.537 -1.015 2.772 1.00 0.17 H new ATOM 0 HA VAL A 23 1.917 0.316 5.274 1.00 0.18 H new ATOM 0 HB VAL A 23 2.948 1.523 3.353 1.00 0.20 H new ATOM 0 HG11 VAL A 23 1.632 1.877 1.314 1.00 0.34 H new ATOM 0 HG12 VAL A 23 1.992 0.152 1.568 1.00 0.34 H new ATOM 0 HG13 VAL A 23 0.371 0.787 1.938 1.00 0.34 H new ATOM 0 HG21 VAL A 23 1.379 3.387 3.267 1.00 0.23 H new ATOM 0 HG22 VAL A 23 0.103 2.348 3.945 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.541 2.740 4.917 1.00 0.23 H new ATOM 360 N GLU A 24 -0.625 0.535 5.027 1.00 0.18 N ATOM 361 CA GLU A 24 -2.061 0.340 5.096 1.00 0.22 C ATOM 362 C GLU A 24 -2.798 1.522 4.486 1.00 0.24 C ATOM 363 O GLU A 24 -2.724 2.645 4.986 1.00 0.48 O ATOM 364 CB GLU A 24 -2.516 0.137 6.535 1.00 0.34 C ATOM 365 CG GLU A 24 -1.999 1.197 7.495 1.00 0.45 C ATOM 366 CD GLU A 24 -2.469 0.973 8.919 1.00 0.86 C ATOM 367 OE1 GLU A 24 -3.555 1.481 9.272 1.00 1.22 O ATOM 368 OE2 GLU A 24 -1.755 0.289 9.680 1.00 1.26 O ATOM 0 H GLU A 24 -0.264 1.267 5.640 1.00 0.18 H new ATOM 0 HA GLU A 24 -2.299 -0.557 4.524 1.00 0.22 H new ATOM 0 HB2 GLU A 24 -3.606 0.133 6.565 1.00 0.34 H new ATOM 0 HB3 GLU A 24 -2.184 -0.843 6.877 1.00 0.34 H new ATOM 0 HG2 GLU A 24 -0.909 1.202 7.473 1.00 0.45 H new ATOM 0 HG3 GLU A 24 -2.329 2.180 7.158 1.00 0.45 H new ATOM 375 N TYR A 25 -3.510 1.255 3.404 1.00 0.18 N ATOM 376 CA TYR A 25 -4.270 2.273 2.712 1.00 0.22 C ATOM 377 C TYR A 25 -5.755 1.958 2.786 1.00 0.30 C ATOM 378 O TYR A 25 -6.149 0.797 2.812 1.00 0.65 O ATOM 379 CB TYR A 25 -3.830 2.360 1.256 1.00 0.23 C ATOM 380 CG TYR A 25 -2.675 3.304 1.036 1.00 0.21 C ATOM 381 CD1 TYR A 25 -1.437 3.068 1.620 1.00 0.34 C ATOM 382 CD2 TYR A 25 -2.819 4.432 0.243 1.00 0.27 C ATOM 383 CE1 TYR A 25 -0.379 3.931 1.426 1.00 0.38 C ATOM 384 CE2 TYR A 25 -1.766 5.301 0.045 1.00 0.25 C ATOM 385 CZ TYR A 25 -0.544 5.039 0.625 1.00 0.25 C ATOM 386 OH TYR A 25 0.501 5.917 0.450 1.00 0.30 O ATOM 0 H TYR A 25 -3.575 0.328 2.984 1.00 0.18 H new ATOM 0 HA TYR A 25 -4.087 3.233 3.194 1.00 0.22 H new ATOM 0 HB2 TYR A 25 -3.548 1.366 0.909 1.00 0.23 H new ATOM 0 HB3 TYR A 25 -4.675 2.683 0.647 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -1.300 2.192 2.237 1.00 0.34 H new ATOM 0 HD2 TYR A 25 -3.770 4.634 -0.227 1.00 0.27 H new ATOM 0 HE1 TYR A 25 0.573 3.739 1.899 1.00 0.38 H new ATOM 0 HE2 TYR A 25 -1.899 6.184 -0.563 1.00 0.25 H new ATOM 0 HH TYR A 25 1.337 5.492 0.736 1.00 0.30 H new ATOM 396 N LEU A 26 -6.574 2.994 2.807 1.00 0.19 N ATOM 397 CA LEU A 26 -8.008 2.822 2.867 1.00 0.19 C ATOM 398 C LEU A 26 -8.524 2.768 1.454 1.00 0.17 C ATOM 399 O LEU A 26 -7.849 3.229 0.533 1.00 0.17 O ATOM 400 CB LEU A 26 -8.663 3.969 3.640 1.00 0.20 C ATOM 401 CG LEU A 26 -10.184 3.883 3.740 1.00 0.29 C ATOM 402 CD1 LEU A 26 -10.597 2.860 4.778 1.00 0.88 C ATOM 403 CD2 LEU A 26 -10.786 5.241 4.059 1.00 0.96 C ATOM 0 H LEU A 26 -6.266 3.966 2.783 1.00 0.19 H new ATOM 0 HA LEU A 26 -8.253 1.900 3.393 1.00 0.19 H new ATOM 0 HB2 LEU A 26 -8.247 3.995 4.647 1.00 0.20 H new ATOM 0 HB3 LEU A 26 -8.396 4.911 3.161 1.00 0.20 H new ATOM 0 HG LEU A 26 -10.566 3.562 2.771 1.00 0.29 H new ATOM 0 HD11 LEU A 26 -11.685 2.816 4.832 1.00 0.88 H new ATOM 0 HD12 LEU A 26 -10.207 1.881 4.499 1.00 0.88 H new ATOM 0 HD13 LEU A 26 -10.197 3.146 5.751 1.00 0.88 H new ATOM 0 HD21 LEU A 26 -11.870 5.152 4.125 1.00 0.96 H new ATOM 0 HD22 LEU A 26 -10.393 5.599 5.011 1.00 0.96 H new ATOM 0 HD23 LEU A 26 -10.527 5.948 3.271 1.00 0.96 H new ATOM 415 N VAL A 27 -9.698 2.208 1.252 1.00 0.18 N ATOM 416 CA VAL A 27 -10.194 2.114 -0.097 1.00 0.18 C ATOM 417 C VAL A 27 -11.695 2.300 -0.229 1.00 0.18 C ATOM 418 O VAL A 27 -12.490 1.478 0.225 1.00 0.22 O ATOM 419 CB VAL A 27 -9.725 0.809 -0.782 1.00 0.24 C ATOM 420 CG1 VAL A 27 -8.463 0.261 -0.123 1.00 0.40 C ATOM 421 CG2 VAL A 27 -10.799 -0.276 -0.837 1.00 0.36 C ATOM 0 H VAL A 27 -10.305 1.825 1.977 1.00 0.18 H new ATOM 0 HA VAL A 27 -9.753 2.961 -0.622 1.00 0.18 H new ATOM 0 HB VAL A 27 -9.505 1.086 -1.813 1.00 0.24 H new ATOM 0 HG11 VAL A 27 -8.158 -0.656 -0.627 1.00 0.40 H new ATOM 0 HG12 VAL A 27 -7.664 0.999 -0.198 1.00 0.40 H new ATOM 0 HG13 VAL A 27 -8.664 0.049 0.927 1.00 0.40 H new ATOM 0 HG21 VAL A 27 -10.397 -1.161 -1.331 1.00 0.36 H new ATOM 0 HG22 VAL A 27 -11.107 -0.534 0.176 1.00 0.36 H new ATOM 0 HG23 VAL A 27 -11.660 0.092 -1.395 1.00 0.36 H new ATOM 431 N ARG A 28 -12.065 3.411 -0.844 1.00 0.16 N ATOM 432 CA ARG A 28 -13.450 3.679 -1.133 1.00 0.18 C ATOM 433 C ARG A 28 -13.755 2.955 -2.408 1.00 0.16 C ATOM 434 O ARG A 28 -13.941 3.565 -3.462 1.00 0.20 O ATOM 435 CB ARG A 28 -13.720 5.164 -1.299 1.00 0.21 C ATOM 436 CG ARG A 28 -13.085 6.030 -0.224 1.00 1.14 C ATOM 437 CD ARG A 28 -13.548 7.473 -0.332 1.00 1.22 C ATOM 438 NE ARG A 28 -13.014 8.306 0.742 1.00 1.99 N ATOM 439 CZ ARG A 28 -13.337 9.584 0.909 1.00 2.29 C ATOM 440 NH1 ARG A 28 -14.179 10.172 0.070 1.00 2.04 N ATOM 441 NH2 ARG A 28 -12.818 10.275 1.915 1.00 3.27 N ATOM 0 H ARG A 28 -11.419 4.138 -1.150 1.00 0.16 H new ATOM 0 HA ARG A 28 -14.080 3.344 -0.309 1.00 0.18 H new ATOM 0 HB2 ARG A 28 -13.351 5.483 -2.274 1.00 0.21 H new ATOM 0 HB3 ARG A 28 -14.797 5.330 -1.296 1.00 0.21 H new ATOM 0 HG2 ARG A 28 -13.340 5.637 0.760 1.00 1.14 H new ATOM 0 HG3 ARG A 28 -12.000 5.987 -0.313 1.00 1.14 H new ATOM 0 HD2 ARG A 28 -13.238 7.881 -1.294 1.00 1.22 H new ATOM 0 HD3 ARG A 28 -14.637 7.506 -0.308 1.00 1.22 H new ATOM 0 HE ARG A 28 -12.358 7.884 1.399 1.00 1.99 H new ATOM 0 HH11 ARG A 28 -14.580 9.643 -0.705 1.00 2.04 H new ATOM 0 HH12 ARG A 28 -14.426 11.153 0.199 1.00 2.04 H new ATOM 0 HH21 ARG A 28 -12.170 9.825 2.562 1.00 3.27 H new ATOM 0 HH22 ARG A 28 -13.067 11.256 2.042 1.00 3.27 H new ATOM 455 N TRP A 29 -13.776 1.634 -2.281 1.00 0.19 N ATOM 456 CA TRP A 29 -14.015 0.714 -3.382 1.00 0.25 C ATOM 457 C TRP A 29 -14.834 1.349 -4.485 1.00 0.25 C ATOM 458 O TRP A 29 -16.060 1.332 -4.455 1.00 0.30 O ATOM 459 CB TRP A 29 -14.741 -0.505 -2.842 1.00 0.34 C ATOM 460 CG TRP A 29 -14.449 -1.764 -3.598 1.00 0.44 C ATOM 461 CD1 TRP A 29 -13.614 -1.899 -4.668 1.00 0.61 C ATOM 462 CD2 TRP A 29 -14.993 -3.064 -3.344 1.00 0.67 C ATOM 463 NE1 TRP A 29 -13.601 -3.207 -5.093 1.00 0.93 N ATOM 464 CE2 TRP A 29 -14.441 -3.941 -4.296 1.00 0.98 C ATOM 465 CE3 TRP A 29 -15.894 -3.572 -2.404 1.00 0.71 C ATOM 466 CZ2 TRP A 29 -14.757 -5.297 -4.333 1.00 1.30 C ATOM 467 CZ3 TRP A 29 -16.208 -4.919 -2.441 1.00 1.02 C ATOM 468 CH2 TRP A 29 -15.641 -5.767 -3.400 1.00 1.31 C ATOM 0 H TRP A 29 -13.624 1.164 -1.389 1.00 0.19 H new ATOM 0 HA TRP A 29 -13.054 0.434 -3.813 1.00 0.25 H new ATOM 0 HB2 TRP A 29 -14.466 -0.647 -1.797 1.00 0.34 H new ATOM 0 HB3 TRP A 29 -15.815 -0.318 -2.866 1.00 0.34 H new ATOM 0 HD1 TRP A 29 -13.046 -1.097 -5.116 1.00 0.61 H new ATOM 0 HE1 TRP A 29 -13.055 -3.572 -5.874 1.00 0.93 H new ATOM 0 HE3 TRP A 29 -16.337 -2.925 -1.662 1.00 0.71 H new ATOM 0 HZ2 TRP A 29 -14.320 -5.954 -5.071 1.00 1.30 H new ATOM 0 HZ3 TRP A 29 -16.902 -5.323 -1.718 1.00 1.02 H new ATOM 0 HH2 TRP A 29 -15.907 -6.814 -3.404 1.00 1.31 H new ATOM 479 N LYS A 30 -14.113 1.964 -5.420 1.00 0.25 N ATOM 480 CA LYS A 30 -14.718 2.632 -6.592 1.00 0.30 C ATOM 481 C LYS A 30 -16.053 1.998 -7.002 1.00 0.36 C ATOM 482 O LYS A 30 -16.975 2.693 -7.427 1.00 0.42 O ATOM 483 CB LYS A 30 -13.758 2.579 -7.780 1.00 0.35 C ATOM 484 CG LYS A 30 -14.203 3.419 -8.964 1.00 0.69 C ATOM 485 CD LYS A 30 -13.158 3.418 -10.068 1.00 1.11 C ATOM 486 CE LYS A 30 -13.568 4.310 -11.228 1.00 1.70 C ATOM 487 NZ LYS A 30 -14.849 3.867 -11.845 1.00 2.46 N ATOM 0 H LYS A 30 -13.095 2.019 -5.396 1.00 0.25 H new ATOM 0 HA LYS A 30 -14.910 3.665 -6.303 1.00 0.30 H new ATOM 0 HB2 LYS A 30 -12.774 2.917 -7.456 1.00 0.35 H new ATOM 0 HB3 LYS A 30 -13.649 1.543 -8.101 1.00 0.35 H new ATOM 0 HG2 LYS A 30 -15.145 3.033 -9.352 1.00 0.69 H new ATOM 0 HG3 LYS A 30 -14.388 4.442 -8.637 1.00 0.69 H new ATOM 0 HD2 LYS A 30 -12.204 3.758 -9.666 1.00 1.11 H new ATOM 0 HD3 LYS A 30 -13.008 2.400 -10.427 1.00 1.11 H new ATOM 0 HE2 LYS A 30 -13.670 5.337 -10.877 1.00 1.70 H new ATOM 0 HE3 LYS A 30 -12.782 4.308 -11.983 1.00 1.70 H new ATOM 0 HZ1 LYS A 30 -14.999 4.378 -12.738 1.00 2.46 H new ATOM 0 HZ2 LYS A 30 -14.808 2.845 -12.033 1.00 2.46 H new ATOM 0 HZ3 LYS A 30 -15.635 4.068 -11.195 1.00 2.46 H new ATOM 501 N ASP A 31 -16.140 0.677 -6.875 1.00 0.39 N ATOM 502 CA ASP A 31 -17.361 -0.049 -7.211 1.00 0.48 C ATOM 503 C ASP A 31 -17.997 -0.618 -5.946 1.00 0.45 C ATOM 504 O ASP A 31 -18.259 -1.816 -5.851 1.00 0.52 O ATOM 505 CB ASP A 31 -17.056 -1.178 -8.196 1.00 0.59 C ATOM 506 CG ASP A 31 -16.512 -0.664 -9.514 1.00 1.31 C ATOM 507 OD1 ASP A 31 -15.295 -0.390 -9.586 1.00 1.92 O ATOM 508 OD2 ASP A 31 -17.301 -0.538 -10.473 1.00 2.02 O ATOM 0 H ASP A 31 -15.378 0.087 -6.541 1.00 0.39 H new ATOM 0 HA ASP A 31 -18.060 0.644 -7.679 1.00 0.48 H new ATOM 0 HB2 ASP A 31 -16.333 -1.861 -7.749 1.00 0.59 H new ATOM 0 HB3 ASP A 31 -17.965 -1.751 -8.380 1.00 0.59 H new ATOM 513 N GLY A 32 -18.240 0.257 -4.975 1.00 0.39 N ATOM 514 CA GLY A 32 -18.824 -0.164 -3.716 1.00 0.40 C ATOM 515 C GLY A 32 -19.661 0.920 -3.067 1.00 0.42 C ATOM 516 O GLY A 32 -20.075 1.875 -3.726 1.00 0.59 O ATOM 0 H GLY A 32 -18.041 1.255 -5.039 1.00 0.39 H new ATOM 0 HA2 GLY A 32 -19.444 -1.044 -3.885 1.00 0.40 H new ATOM 0 HA3 GLY A 32 -18.028 -0.461 -3.033 1.00 0.40 H new ATOM 520 N GLY A 33 -19.910 0.769 -1.771 1.00 0.43 N ATOM 521 CA GLY A 33 -20.693 1.750 -1.041 1.00 0.48 C ATOM 522 C GLY A 33 -19.927 2.342 0.127 1.00 0.46 C ATOM 523 O GLY A 33 -20.030 3.537 0.405 1.00 0.86 O ATOM 0 H GLY A 33 -19.583 -0.018 -1.211 1.00 0.43 H new ATOM 0 HA2 GLY A 33 -20.993 2.549 -1.718 1.00 0.48 H new ATOM 0 HA3 GLY A 33 -21.607 1.283 -0.674 1.00 0.48 H new ATOM 527 N ASP A 34 -19.159 1.500 0.815 1.00 0.45 N ATOM 528 CA ASP A 34 -18.367 1.940 1.958 1.00 0.40 C ATOM 529 C ASP A 34 -16.875 1.822 1.656 1.00 0.38 C ATOM 530 O ASP A 34 -16.485 1.335 0.594 1.00 0.62 O ATOM 531 CB ASP A 34 -18.721 1.110 3.193 1.00 0.55 C ATOM 532 CG ASP A 34 -20.182 1.237 3.573 1.00 1.31 C ATOM 533 OD1 ASP A 34 -20.526 2.199 4.292 1.00 1.40 O ATOM 534 OD2 ASP A 34 -20.983 0.377 3.153 1.00 2.13 O ATOM 0 H ASP A 34 -19.069 0.507 0.599 1.00 0.45 H new ATOM 0 HA ASP A 34 -18.597 2.987 2.156 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -18.487 0.062 3.003 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -18.101 1.428 4.031 1.00 0.55 H new ATOM 539 N CYS A 35 -16.045 2.267 2.594 1.00 0.40 N ATOM 540 CA CYS A 35 -14.595 2.213 2.423 1.00 0.44 C ATOM 541 C CYS A 35 -13.933 1.508 3.604 1.00 0.39 C ATOM 542 O CYS A 35 -14.206 1.829 4.760 1.00 0.61 O ATOM 543 CB CYS A 35 -14.027 3.625 2.275 1.00 0.72 C ATOM 544 SG CYS A 35 -14.353 4.703 3.689 1.00 1.60 S ATOM 0 H CYS A 35 -16.350 2.669 3.480 1.00 0.40 H new ATOM 0 HA CYS A 35 -14.381 1.645 1.518 1.00 0.44 H new ATOM 0 HB2 CYS A 35 -12.950 3.558 2.124 1.00 0.72 H new ATOM 0 HB3 CYS A 35 -14.447 4.082 1.379 1.00 0.72 H new ATOM 0 HG CYS A 35 -14.440 3.986 4.770 1.00 1.60 H new ATOM 550 N GLU A 36 -13.062 0.547 3.305 1.00 0.32 N ATOM 551 CA GLU A 36 -12.366 -0.198 4.343 1.00 0.43 C ATOM 552 C GLU A 36 -10.858 0.020 4.275 1.00 0.34 C ATOM 553 O GLU A 36 -10.333 0.520 3.281 1.00 0.36 O ATOM 554 CB GLU A 36 -12.668 -1.683 4.215 1.00 0.63 C ATOM 555 CG GLU A 36 -14.034 -2.077 4.750 1.00 1.20 C ATOM 556 CD GLU A 36 -14.212 -1.722 6.212 1.00 1.70 C ATOM 557 OE1 GLU A 36 -13.680 -2.457 7.071 1.00 2.22 O ATOM 558 OE2 GLU A 36 -14.882 -0.708 6.501 1.00 2.27 O ATOM 0 H GLU A 36 -12.824 0.269 2.353 1.00 0.32 H new ATOM 0 HA GLU A 36 -12.722 0.169 5.305 1.00 0.43 H new ATOM 0 HB2 GLU A 36 -12.603 -1.969 3.165 1.00 0.63 H new ATOM 0 HB3 GLU A 36 -11.903 -2.248 4.747 1.00 0.63 H new ATOM 0 HG2 GLU A 36 -14.807 -1.581 4.163 1.00 1.20 H new ATOM 0 HG3 GLU A 36 -14.175 -3.150 4.621 1.00 1.20 H new ATOM 565 N TRP A 37 -10.172 -0.370 5.345 1.00 0.40 N ATOM 566 CA TRP A 37 -8.722 -0.223 5.436 1.00 0.33 C ATOM 567 C TRP A 37 -8.011 -1.431 4.850 1.00 0.35 C ATOM 568 O TRP A 37 -8.430 -2.569 5.052 1.00 0.46 O ATOM 569 CB TRP A 37 -8.291 -0.076 6.899 1.00 0.38 C ATOM 570 CG TRP A 37 -8.835 1.142 7.575 1.00 0.39 C ATOM 571 CD1 TRP A 37 -8.869 2.405 7.071 1.00 0.45 C ATOM 572 CD2 TRP A 37 -9.407 1.214 8.886 1.00 0.46 C ATOM 573 NE1 TRP A 37 -9.438 3.262 7.981 1.00 0.51 N ATOM 574 CE2 TRP A 37 -9.776 2.555 9.105 1.00 0.50 C ATOM 575 CE3 TRP A 37 -9.648 0.275 9.893 1.00 0.58 C ATOM 576 CZ2 TRP A 37 -10.371 2.978 10.291 1.00 0.61 C ATOM 577 CZ3 TRP A 37 -10.238 0.697 11.069 1.00 0.71 C ATOM 578 CH2 TRP A 37 -10.594 2.037 11.259 1.00 0.70 C ATOM 0 H TRP A 37 -10.601 -0.794 6.168 1.00 0.40 H new ATOM 0 HA TRP A 37 -8.450 0.669 4.871 1.00 0.33 H new ATOM 0 HB2 TRP A 37 -8.611 -0.959 7.452 1.00 0.38 H new ATOM 0 HB3 TRP A 37 -7.202 -0.049 6.945 1.00 0.38 H new ATOM 0 HD1 TRP A 37 -8.502 2.692 6.097 1.00 0.45 H new ATOM 0 HE1 TRP A 37 -9.585 4.262 7.843 1.00 0.51 H new ATOM 0 HE3 TRP A 37 -9.378 -0.761 9.754 1.00 0.58 H new ATOM 0 HZ2 TRP A 37 -10.646 4.011 10.441 1.00 0.61 H new ATOM 0 HZ3 TRP A 37 -10.428 -0.019 11.855 1.00 0.71 H new ATOM 0 HH2 TRP A 37 -11.055 2.335 12.189 1.00 0.70 H new ATOM 589 N VAL A 38 -6.918 -1.177 4.140 1.00 0.28 N ATOM 590 CA VAL A 38 -6.135 -2.254 3.544 1.00 0.37 C ATOM 591 C VAL A 38 -5.104 -2.768 4.543 1.00 0.36 C ATOM 592 O VAL A 38 -4.764 -2.082 5.507 1.00 0.31 O ATOM 593 CB VAL A 38 -5.413 -1.799 2.262 1.00 0.41 C ATOM 594 CG1 VAL A 38 -4.551 -2.922 1.704 1.00 0.65 C ATOM 595 CG2 VAL A 38 -6.415 -1.332 1.223 1.00 0.46 C ATOM 0 H VAL A 38 -6.555 -0.240 3.963 1.00 0.28 H new ATOM 0 HA VAL A 38 -6.830 -3.051 3.280 1.00 0.37 H new ATOM 0 HB VAL A 38 -4.763 -0.961 2.515 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -4.050 -2.580 0.799 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -3.805 -3.211 2.445 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -5.180 -3.781 1.468 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -5.886 -1.014 0.324 1.00 0.46 H new ATOM 0 HG22 VAL A 38 -7.091 -2.150 0.976 1.00 0.46 H new ATOM 0 HG23 VAL A 38 -6.989 -0.495 1.621 1.00 0.46 H new ATOM 605 N LYS A 39 -4.612 -3.977 4.304 1.00 0.46 N ATOM 606 CA LYS A 39 -3.642 -4.590 5.198 1.00 0.48 C ATOM 607 C LYS A 39 -2.236 -4.035 5.025 1.00 0.38 C ATOM 608 O LYS A 39 -1.559 -4.303 4.033 1.00 0.45 O ATOM 609 CB LYS A 39 -3.636 -6.109 5.014 1.00 0.63 C ATOM 610 CG LYS A 39 -2.638 -6.826 5.905 1.00 0.67 C ATOM 611 CD LYS A 39 -2.722 -8.333 5.732 1.00 1.09 C ATOM 612 CE LYS A 39 -4.036 -8.881 6.264 1.00 1.61 C ATOM 613 NZ LYS A 39 -4.121 -10.361 6.116 1.00 2.32 N ATOM 0 H LYS A 39 -4.869 -4.550 3.500 1.00 0.46 H new ATOM 0 HA LYS A 39 -3.954 -4.343 6.213 1.00 0.48 H new ATOM 0 HB2 LYS A 39 -4.635 -6.495 5.218 1.00 0.63 H new ATOM 0 HB3 LYS A 39 -3.411 -6.339 3.973 1.00 0.63 H new ATOM 0 HG2 LYS A 39 -1.629 -6.487 5.670 1.00 0.67 H new ATOM 0 HG3 LYS A 39 -2.827 -6.567 6.947 1.00 0.67 H new ATOM 0 HD2 LYS A 39 -2.622 -8.585 4.676 1.00 1.09 H new ATOM 0 HD3 LYS A 39 -1.891 -8.807 6.254 1.00 1.09 H new ATOM 0 HE2 LYS A 39 -4.141 -8.615 7.316 1.00 1.61 H new ATOM 0 HE3 LYS A 39 -4.866 -8.415 5.733 1.00 1.61 H new ATOM 0 HZ1 LYS A 39 -5.032 -10.696 6.490 1.00 2.32 H new ATOM 0 HZ2 LYS A 39 -4.046 -10.614 5.110 1.00 2.32 H new ATOM 0 HZ3 LYS A 39 -3.344 -10.808 6.644 1.00 2.32 H new ATOM 627 N GLY A 40 -1.814 -3.258 6.018 1.00 0.32 N ATOM 628 CA GLY A 40 -0.484 -2.684 6.018 1.00 0.27 C ATOM 629 C GLY A 40 0.537 -3.586 6.684 1.00 0.28 C ATOM 630 O GLY A 40 1.349 -3.132 7.491 1.00 0.35 O ATOM 0 H GLY A 40 -2.379 -3.015 6.831 1.00 0.32 H new ATOM 0 HA2 GLY A 40 -0.176 -2.488 4.991 1.00 0.27 H new ATOM 0 HA3 GLY A 40 -0.506 -1.723 6.533 1.00 0.27 H new ATOM 634 N VAL A 41 0.478 -4.871 6.360 1.00 0.29 N ATOM 635 CA VAL A 41 1.416 -5.849 6.896 1.00 0.39 C ATOM 636 C VAL A 41 2.230 -6.475 5.766 1.00 0.38 C ATOM 637 O VAL A 41 3.143 -7.262 6.009 1.00 0.45 O ATOM 638 CB VAL A 41 0.702 -6.980 7.652 1.00 0.50 C ATOM 639 CG1 VAL A 41 1.667 -7.686 8.592 1.00 0.68 C ATOM 640 CG2 VAL A 41 -0.507 -6.451 8.409 1.00 0.51 C ATOM 0 H VAL A 41 -0.216 -5.263 5.723 1.00 0.29 H new ATOM 0 HA VAL A 41 2.064 -5.314 7.590 1.00 0.39 H new ATOM 0 HB VAL A 41 0.345 -7.706 6.921 1.00 0.50 H new ATOM 0 HG11 VAL A 41 1.144 -8.484 9.119 1.00 0.68 H new ATOM 0 HG12 VAL A 41 2.490 -8.110 8.017 1.00 0.68 H new ATOM 0 HG13 VAL A 41 2.060 -6.971 9.315 1.00 0.68 H new ATOM 0 HG21 VAL A 41 -0.994 -7.272 8.935 1.00 0.51 H new ATOM 0 HG22 VAL A 41 -0.185 -5.699 9.129 1.00 0.51 H new ATOM 0 HG23 VAL A 41 -1.209 -6.003 7.706 1.00 0.51 H new ATOM 650 N HIS A 42 1.885 -6.121 4.526 1.00 0.35 N ATOM 651 CA HIS A 42 2.565 -6.641 3.361 1.00 0.40 C ATOM 652 C HIS A 42 3.992 -6.151 3.333 1.00 0.36 C ATOM 653 O HIS A 42 4.350 -5.243 2.593 1.00 0.31 O ATOM 654 CB HIS A 42 1.793 -6.255 2.099 1.00 0.43 C ATOM 655 CG HIS A 42 1.078 -7.408 1.467 1.00 0.64 C ATOM 656 ND1 HIS A 42 -0.193 -7.307 0.939 1.00 1.35 N ATOM 657 CD2 HIS A 42 1.456 -8.696 1.288 1.00 1.27 C ATOM 658 CE1 HIS A 42 -0.565 -8.482 0.465 1.00 1.32 C ATOM 659 NE2 HIS A 42 0.417 -9.341 0.664 1.00 1.17 N ATOM 0 H HIS A 42 1.130 -5.469 4.313 1.00 0.35 H new ATOM 0 HA HIS A 42 2.599 -7.730 3.405 1.00 0.40 H new ATOM 0 HB2 HIS A 42 1.069 -5.479 2.347 1.00 0.43 H new ATOM 0 HB3 HIS A 42 2.485 -5.825 1.375 1.00 0.43 H new ATOM 0 HD2 HIS A 42 2.399 -9.134 1.581 1.00 1.27 H new ATOM 0 HE1 HIS A 42 -1.512 -8.703 -0.005 1.00 1.32 H new ATOM 0 HE2 HIS A 42 0.406 -10.325 0.397 1.00 1.17 H new ATOM 668 N VAL A 43 4.791 -6.821 4.146 1.00 0.43 N ATOM 669 CA VAL A 43 6.208 -6.507 4.323 1.00 0.44 C ATOM 670 C VAL A 43 7.005 -6.519 3.027 1.00 0.44 C ATOM 671 O VAL A 43 7.799 -7.421 2.769 1.00 0.54 O ATOM 672 CB VAL A 43 6.855 -7.472 5.337 1.00 0.55 C ATOM 673 CG1 VAL A 43 6.638 -8.917 4.919 1.00 1.49 C ATOM 674 CG2 VAL A 43 8.340 -7.176 5.512 1.00 1.34 C ATOM 0 H VAL A 43 4.475 -7.609 4.711 1.00 0.43 H new ATOM 0 HA VAL A 43 6.239 -5.486 4.703 1.00 0.44 H new ATOM 0 HB VAL A 43 6.370 -7.318 6.301 1.00 0.55 H new ATOM 0 HG11 VAL A 43 7.103 -9.580 5.648 1.00 1.49 H new ATOM 0 HG12 VAL A 43 5.569 -9.125 4.869 1.00 1.49 H new ATOM 0 HG13 VAL A 43 7.086 -9.084 3.940 1.00 1.49 H new ATOM 0 HG21 VAL A 43 8.767 -7.873 6.233 1.00 1.34 H new ATOM 0 HG22 VAL A 43 8.848 -7.287 4.554 1.00 1.34 H new ATOM 0 HG23 VAL A 43 8.467 -6.156 5.874 1.00 1.34 H new ATOM 684 N ALA A 44 6.767 -5.497 2.219 1.00 0.36 N ATOM 685 CA ALA A 44 7.481 -5.307 0.974 1.00 0.42 C ATOM 686 C ALA A 44 8.685 -4.408 1.208 1.00 0.41 C ATOM 687 O ALA A 44 8.912 -3.439 0.483 1.00 0.45 O ATOM 688 CB ALA A 44 6.565 -4.729 -0.086 1.00 0.48 C ATOM 0 H ALA A 44 6.071 -4.777 2.412 1.00 0.36 H new ATOM 0 HA ALA A 44 7.832 -6.274 0.613 1.00 0.42 H new ATOM 0 HB1 ALA A 44 7.121 -4.594 -1.014 1.00 0.48 H new ATOM 0 HB2 ALA A 44 5.732 -5.411 -0.258 1.00 0.48 H new ATOM 0 HB3 ALA A 44 6.182 -3.766 0.250 1.00 0.48 H new ATOM 694 N GLU A 45 9.452 -4.749 2.237 1.00 0.43 N ATOM 695 CA GLU A 45 10.645 -3.991 2.617 1.00 0.49 C ATOM 696 C GLU A 45 11.490 -3.644 1.401 1.00 0.53 C ATOM 697 O GLU A 45 12.223 -2.656 1.401 1.00 0.62 O ATOM 698 CB GLU A 45 11.480 -4.791 3.618 1.00 0.58 C ATOM 699 CG GLU A 45 12.782 -4.110 4.007 1.00 1.27 C ATOM 700 CD GLU A 45 13.600 -4.933 4.983 1.00 1.96 C ATOM 701 OE1 GLU A 45 14.425 -5.752 4.525 1.00 2.44 O ATOM 702 OE2 GLU A 45 13.416 -4.761 6.206 1.00 2.42 O ATOM 0 H GLU A 45 9.268 -5.557 2.832 1.00 0.43 H new ATOM 0 HA GLU A 45 10.317 -3.060 3.080 1.00 0.49 H new ATOM 0 HB2 GLU A 45 10.888 -4.964 4.517 1.00 0.58 H new ATOM 0 HB3 GLU A 45 11.704 -5.769 3.192 1.00 0.58 H new ATOM 0 HG2 GLU A 45 13.373 -3.924 3.110 1.00 1.27 H new ATOM 0 HG3 GLU A 45 12.562 -3.139 4.451 1.00 1.27 H new ATOM 709 N ASP A 46 11.382 -4.465 0.369 1.00 0.54 N ATOM 710 CA ASP A 46 12.130 -4.243 -0.865 1.00 0.62 C ATOM 711 C ASP A 46 11.578 -3.034 -1.598 1.00 0.65 C ATOM 712 O ASP A 46 12.330 -2.166 -2.034 1.00 0.75 O ATOM 713 CB ASP A 46 12.058 -5.478 -1.762 1.00 0.68 C ATOM 714 CG ASP A 46 12.824 -5.295 -3.057 1.00 1.64 C ATOM 715 OD1 ASP A 46 12.223 -4.816 -4.040 1.00 2.48 O ATOM 716 OD2 ASP A 46 14.028 -5.631 -3.088 1.00 1.96 O ATOM 0 H ASP A 46 10.785 -5.292 0.358 1.00 0.54 H new ATOM 0 HA ASP A 46 13.174 -4.058 -0.611 1.00 0.62 H new ATOM 0 HB2 ASP A 46 12.458 -6.338 -1.225 1.00 0.68 H new ATOM 0 HB3 ASP A 46 11.015 -5.700 -1.988 1.00 0.68 H new ATOM 721 N VAL A 47 10.258 -2.978 -1.719 1.00 0.62 N ATOM 722 CA VAL A 47 9.608 -1.869 -2.387 1.00 0.72 C ATOM 723 C VAL A 47 10.020 -0.555 -1.731 1.00 0.75 C ATOM 724 O VAL A 47 10.199 0.447 -2.400 1.00 0.88 O ATOM 725 CB VAL A 47 8.082 -2.022 -2.340 1.00 0.73 C ATOM 726 CG1 VAL A 47 7.413 -0.950 -3.180 1.00 0.84 C ATOM 727 CG2 VAL A 47 7.673 -3.405 -2.814 1.00 0.76 C ATOM 0 H VAL A 47 9.621 -3.690 -1.362 1.00 0.62 H new ATOM 0 HA VAL A 47 9.920 -1.865 -3.431 1.00 0.72 H new ATOM 0 HB VAL A 47 7.755 -1.901 -1.307 1.00 0.73 H new ATOM 0 HG11 VAL A 47 6.331 -1.075 -3.135 1.00 0.84 H new ATOM 0 HG12 VAL A 47 7.681 0.034 -2.795 1.00 0.84 H new ATOM 0 HG13 VAL A 47 7.745 -1.038 -4.214 1.00 0.84 H new ATOM 0 HG21 VAL A 47 6.588 -3.497 -2.774 1.00 0.76 H new ATOM 0 HG22 VAL A 47 8.013 -3.554 -3.839 1.00 0.76 H new ATOM 0 HG23 VAL A 47 8.125 -4.159 -2.169 1.00 0.76 H new ATOM 737 N ALA A 48 10.194 -0.619 -0.415 1.00 0.68 N ATOM 738 CA ALA A 48 10.602 0.507 0.432 1.00 0.77 C ATOM 739 C ALA A 48 12.092 0.747 0.307 1.00 0.86 C ATOM 740 O ALA A 48 12.529 1.821 -0.108 1.00 0.99 O ATOM 741 CB ALA A 48 10.251 0.212 1.883 1.00 0.70 C ATOM 0 H ALA A 48 10.052 -1.481 0.112 1.00 0.68 H new ATOM 0 HA ALA A 48 10.073 1.402 0.105 1.00 0.77 H new ATOM 0 HB1 ALA A 48 10.556 1.051 2.509 1.00 0.70 H new ATOM 0 HB2 ALA A 48 9.175 0.063 1.974 1.00 0.70 H new ATOM 0 HB3 ALA A 48 10.771 -0.690 2.207 1.00 0.70 H new ATOM 747 N LYS A 49 12.875 -0.264 0.671 1.00 0.81 N ATOM 748 CA LYS A 49 14.321 -0.167 0.582 1.00 0.92 C ATOM 749 C LYS A 49 14.711 0.222 -0.835 1.00 0.98 C ATOM 750 O LYS A 49 15.731 0.866 -1.061 1.00 1.11 O ATOM 751 CB LYS A 49 14.979 -1.494 0.970 1.00 0.90 C ATOM 752 CG LYS A 49 16.495 -1.473 0.863 1.00 1.34 C ATOM 753 CD LYS A 49 17.105 -2.792 1.312 1.00 2.07 C ATOM 754 CE LYS A 49 16.612 -3.953 0.462 1.00 2.67 C ATOM 755 NZ LYS A 49 16.976 -3.785 -0.972 1.00 3.35 N ATOM 0 H LYS A 49 12.531 -1.155 1.029 1.00 0.81 H new ATOM 0 HA LYS A 49 14.670 0.596 1.277 1.00 0.92 H new ATOM 0 HB2 LYS A 49 14.698 -1.744 1.993 1.00 0.90 H new ATOM 0 HB3 LYS A 49 14.588 -2.285 0.330 1.00 0.90 H new ATOM 0 HG2 LYS A 49 16.785 -1.269 -0.168 1.00 1.34 H new ATOM 0 HG3 LYS A 49 16.892 -0.661 1.472 1.00 1.34 H new ATOM 0 HD2 LYS A 49 18.192 -2.731 1.251 1.00 2.07 H new ATOM 0 HD3 LYS A 49 16.854 -2.973 2.357 1.00 2.07 H new ATOM 0 HE2 LYS A 49 17.037 -4.884 0.838 1.00 2.67 H new ATOM 0 HE3 LYS A 49 15.529 -4.036 0.554 1.00 2.67 H new ATOM 0 HZ1 LYS A 49 16.791 -4.672 -1.483 1.00 3.35 H new ATOM 0 HZ2 LYS A 49 16.406 -3.020 -1.387 1.00 3.35 H new ATOM 0 HZ3 LYS A 49 17.985 -3.545 -1.048 1.00 3.35 H new ATOM 769 N ASP A 50 13.895 -0.200 -1.792 1.00 0.91 N ATOM 770 CA ASP A 50 14.139 0.127 -3.182 1.00 1.00 C ATOM 771 C ASP A 50 13.392 1.396 -3.581 1.00 1.12 C ATOM 772 O ASP A 50 13.763 2.065 -4.545 1.00 1.28 O ATOM 773 CB ASP A 50 13.788 -1.060 -4.088 1.00 0.94 C ATOM 774 CG ASP A 50 12.326 -1.150 -4.497 1.00 1.38 C ATOM 775 OD1 ASP A 50 11.775 -0.111 -4.911 1.00 1.45 O ATOM 776 OD2 ASP A 50 11.726 -2.240 -4.381 1.00 2.00 O ATOM 0 H ASP A 50 13.063 -0.767 -1.628 1.00 0.91 H new ATOM 0 HA ASP A 50 15.203 0.328 -3.311 1.00 1.00 H new ATOM 0 HB2 ASP A 50 14.398 -1.002 -4.989 1.00 0.94 H new ATOM 0 HB3 ASP A 50 14.063 -1.982 -3.576 1.00 0.94 H new ATOM 781 N TYR A 51 12.330 1.724 -2.843 1.00 1.07 N ATOM 782 CA TYR A 51 11.568 2.923 -3.136 1.00 1.22 C ATOM 783 C TYR A 51 12.425 4.130 -2.856 1.00 1.37 C ATOM 784 O TYR A 51 12.814 4.881 -3.750 1.00 1.51 O ATOM 785 CB TYR A 51 10.321 3.044 -2.268 1.00 1.20 C ATOM 786 CG TYR A 51 9.016 2.751 -2.980 1.00 1.26 C ATOM 787 CD1 TYR A 51 8.837 3.104 -4.313 1.00 1.68 C ATOM 788 CD2 TYR A 51 7.975 2.105 -2.329 1.00 1.11 C ATOM 789 CE1 TYR A 51 7.656 2.820 -4.973 1.00 1.87 C ATOM 790 CE2 TYR A 51 6.790 1.821 -2.982 1.00 1.18 C ATOM 791 CZ TYR A 51 6.604 2.244 -4.272 1.00 1.57 C ATOM 792 OH TYR A 51 5.459 1.898 -4.960 1.00 1.77 O ATOM 0 H TYR A 51 11.987 1.181 -2.051 1.00 1.07 H new ATOM 0 HA TYR A 51 11.266 2.864 -4.182 1.00 1.22 H new ATOM 0 HB2 TYR A 51 10.417 2.363 -1.422 1.00 1.20 H new ATOM 0 HB3 TYR A 51 10.277 4.054 -1.860 1.00 1.20 H new ATOM 0 HD1 TYR A 51 9.633 3.608 -4.841 1.00 1.68 H new ATOM 0 HD2 TYR A 51 8.092 1.819 -1.294 1.00 1.11 H new ATOM 0 HE1 TYR A 51 7.552 3.044 -6.024 1.00 1.87 H new ATOM 0 HE2 TYR A 51 6.013 1.267 -2.477 1.00 1.18 H new ATOM 0 HH TYR A 51 4.810 1.505 -4.339 1.00 1.77 H new ATOM 802 N GLU A 52 12.722 4.273 -1.570 1.00 1.35 N ATOM 803 CA GLU A 52 13.505 5.383 -1.075 1.00 1.51 C ATOM 804 C GLU A 52 14.991 5.132 -1.278 1.00 1.55 C ATOM 805 O GLU A 52 15.652 5.800 -2.074 1.00 1.70 O ATOM 806 CB GLU A 52 13.231 5.615 0.413 1.00 1.52 C ATOM 807 CG GLU A 52 11.759 5.747 0.756 1.00 1.43 C ATOM 808 CD GLU A 52 11.527 6.004 2.231 1.00 1.44 C ATOM 809 OE1 GLU A 52 11.493 5.025 3.006 1.00 1.20 O ATOM 810 OE2 GLU A 52 11.379 7.185 2.612 1.00 1.77 O ATOM 0 H GLU A 52 12.424 3.619 -0.846 1.00 1.35 H new ATOM 0 HA GLU A 52 13.214 6.270 -1.638 1.00 1.51 H new ATOM 0 HB2 GLU A 52 13.654 4.788 0.983 1.00 1.52 H new ATOM 0 HB3 GLU A 52 13.750 6.519 0.731 1.00 1.52 H new ATOM 0 HG2 GLU A 52 11.326 6.562 0.176 1.00 1.43 H new ATOM 0 HG3 GLU A 52 11.238 4.835 0.463 1.00 1.43 H new ATOM 817 N ASP A 53 15.500 4.153 -0.543 1.00 1.43 N ATOM 818 CA ASP A 53 16.902 3.781 -0.606 1.00 1.48 C ATOM 819 C ASP A 53 17.309 3.404 -2.027 1.00 1.47 C ATOM 820 O ASP A 53 18.373 3.802 -2.502 1.00 1.59 O ATOM 821 CB ASP A 53 17.157 2.617 0.348 1.00 1.40 C ATOM 822 CG ASP A 53 17.827 3.059 1.635 1.00 1.76 C ATOM 823 OD1 ASP A 53 17.133 3.636 2.497 1.00 2.30 O ATOM 824 OD2 ASP A 53 19.046 2.828 1.779 1.00 1.84 O ATOM 0 H ASP A 53 14.951 3.596 0.112 1.00 1.43 H new ATOM 0 HA ASP A 53 17.506 4.637 -0.307 1.00 1.48 H new ATOM 0 HB2 ASP A 53 16.211 2.130 0.583 1.00 1.40 H new ATOM 0 HB3 ASP A 53 17.783 1.875 -0.148 1.00 1.40 H new ATOM 829 N GLY A 54 16.460 2.638 -2.702 1.00 1.36 N ATOM 830 CA GLY A 54 16.758 2.228 -4.061 1.00 1.37 C ATOM 831 C GLY A 54 17.094 3.405 -4.952 1.00 1.49 C ATOM 832 O GLY A 54 17.989 3.322 -5.793 1.00 1.61 O ATOM 0 H GLY A 54 15.573 2.294 -2.334 1.00 1.36 H new ATOM 0 HA2 GLY A 54 17.595 1.530 -4.053 1.00 1.37 H new ATOM 0 HA3 GLY A 54 15.902 1.694 -4.474 1.00 1.37 H new