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 39 LYS NZ :NH3+ -177:sc= -0.245 (180deg=-0.226) USER MOD Set 1.2: A 42 HIS : no HD1:sc= -0.107 X(o=-0.35,f=-0.23) USER MOD Set 2.1: A 21 LYS NZ :NH3+ -147:sc= 0.00845 (180deg=-0.336) USER MOD Set 2.2: A 51 TYR OH : rot 30:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0138) USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= -0.0421 (180deg=-0.294) USER MOD Single : A 25 TYR OH : rot 137:sc= -2.43! USER MOD Single : A 30 LYS NZ :NH3+ 169:sc= -0.0238 (180deg=-0.18) USER MOD Single : A 35 CYS SG : rot 180:sc= -0.688 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 5 5.527 3.437 0.130 1.00 0.41 N ATOM 55 CA PHE A 5 4.164 2.986 0.354 1.00 0.40 C ATOM 56 C PHE A 5 3.480 2.616 -0.966 1.00 0.40 C ATOM 57 O PHE A 5 4.059 2.753 -2.043 1.00 0.65 O ATOM 58 CB PHE A 5 3.373 4.070 1.083 1.00 0.52 C ATOM 59 CG PHE A 5 3.706 5.467 0.639 1.00 0.85 C ATOM 60 CD1 PHE A 5 4.664 6.200 -0.042 1.00 1.61 C ATOM 61 CD2 PHE A 5 4.009 4.981 1.901 1.00 1.24 C ATOM 62 CE1 PHE A 5 5.901 6.446 0.524 1.00 2.16 C ATOM 63 CE2 PHE A 5 5.245 5.223 2.472 1.00 1.82 C ATOM 64 CZ PHE A 5 4.321 8.051 -0.175 1.00 1.82 C ATOM 0 HA PHE A 5 4.194 2.090 0.974 1.00 0.40 H new ATOM 0 HB2 PHE A 5 2.308 3.894 0.930 1.00 0.52 H new ATOM 0 HB3 PHE A 5 3.560 3.985 2.154 1.00 0.52 H new ATOM 0 HD1 PHE A 5 4.442 6.584 -1.027 1.00 1.61 H new ATOM 0 HD2 PHE A 5 3.272 4.407 2.444 1.00 1.24 H new ATOM 0 HE1 PHE A 5 6.846 6.143 0.950 1.00 2.16 H new ATOM 0 HE2 PHE A 5 5.983 4.872 3.178 1.00 1.82 H new ATOM 0 HZ PHE A 5 3.813 8.835 -0.717 1.00 1.82 H new ATOM 74 N GLU A 6 2.242 2.144 -0.860 1.00 0.26 N ATOM 75 CA GLU A 6 1.455 1.718 -2.011 1.00 0.29 C ATOM 76 C GLU A 6 -0.034 1.847 -1.694 1.00 0.27 C ATOM 77 O GLU A 6 -0.511 1.272 -0.716 1.00 0.32 O ATOM 78 CB GLU A 6 1.797 0.270 -2.377 1.00 0.35 C ATOM 79 CG GLU A 6 0.865 -0.336 -3.415 1.00 1.04 C ATOM 80 CD GLU A 6 0.933 0.381 -4.749 1.00 1.84 C ATOM 81 OE1 GLU A 6 0.243 1.409 -4.906 1.00 2.36 O ATOM 82 OE2 GLU A 6 1.678 -0.086 -5.636 1.00 2.41 O ATOM 0 H GLU A 6 1.755 2.046 0.031 1.00 0.26 H new ATOM 0 HA GLU A 6 1.693 2.356 -2.862 1.00 0.29 H new ATOM 0 HB2 GLU A 6 2.819 0.232 -2.753 1.00 0.35 H new ATOM 0 HB3 GLU A 6 1.767 -0.340 -1.474 1.00 0.35 H new ATOM 0 HG2 GLU A 6 1.120 -1.386 -3.558 1.00 1.04 H new ATOM 0 HG3 GLU A 6 -0.159 -0.304 -3.041 1.00 1.04 H new ATOM 89 N TYR A 7 -0.772 2.584 -2.516 1.00 0.26 N ATOM 90 CA TYR A 7 -2.193 2.775 -2.286 1.00 0.26 C ATOM 91 C TYR A 7 -3.025 1.692 -2.957 1.00 0.24 C ATOM 92 O TYR A 7 -3.200 1.699 -4.175 1.00 0.32 O ATOM 93 CB TYR A 7 -2.618 4.153 -2.792 1.00 0.31 C ATOM 94 CG TYR A 7 -2.469 4.328 -4.286 1.00 0.41 C ATOM 95 CD1 TYR A 7 -1.241 4.656 -4.847 1.00 1.40 C ATOM 96 CD2 TYR A 7 -3.557 4.170 -5.137 1.00 1.25 C ATOM 97 CE1 TYR A 7 -1.101 4.819 -6.212 1.00 1.70 C ATOM 98 CE2 TYR A 7 -3.424 4.330 -6.502 1.00 1.45 C ATOM 99 CZ TYR A 7 -2.194 4.654 -7.035 1.00 1.28 C ATOM 100 OH TYR A 7 -2.057 4.817 -8.394 1.00 1.73 O ATOM 0 H TYR A 7 -0.409 3.056 -3.344 1.00 0.26 H new ATOM 0 HA TYR A 7 -2.370 2.708 -1.213 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -3.659 4.325 -2.518 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -2.025 4.914 -2.286 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -0.382 4.786 -4.206 1.00 1.40 H new ATOM 0 HD2 TYR A 7 -4.522 3.918 -4.723 1.00 1.25 H new ATOM 0 HE1 TYR A 7 -0.139 5.075 -6.632 1.00 1.70 H new ATOM 0 HE2 TYR A 7 -4.279 4.202 -7.149 1.00 1.45 H new ATOM 0 HH TYR A 7 -2.921 4.665 -8.831 1.00 1.73 H new ATOM 110 N ALA A 8 -3.539 0.759 -2.156 1.00 0.23 N ATOM 111 CA ALA A 8 -4.372 -0.312 -2.690 1.00 0.26 C ATOM 112 C ALA A 8 -5.828 0.128 -2.691 1.00 0.28 C ATOM 113 O ALA A 8 -6.689 -0.542 -2.128 1.00 0.38 O ATOM 114 CB ALA A 8 -4.204 -1.583 -1.874 1.00 0.35 C ATOM 0 H ALA A 8 -3.394 0.724 -1.147 1.00 0.23 H new ATOM 0 HA ALA A 8 -4.060 -0.524 -3.713 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -4.835 -2.369 -2.290 1.00 0.35 H new ATOM 0 HB2 ALA A 8 -3.162 -1.900 -1.905 1.00 0.35 H new ATOM 0 HB3 ALA A 8 -4.495 -1.393 -0.841 1.00 0.35 H new ATOM 120 N GLU A 9 -6.091 1.254 -3.348 1.00 0.25 N ATOM 121 CA GLU A 9 -7.419 1.839 -3.390 1.00 0.32 C ATOM 122 C GLU A 9 -8.039 1.800 -4.768 1.00 0.33 C ATOM 123 O GLU A 9 -7.354 1.847 -5.789 1.00 0.44 O ATOM 124 CB GLU A 9 -7.301 3.267 -2.851 1.00 0.41 C ATOM 125 CG GLU A 9 -7.992 4.366 -3.645 1.00 0.36 C ATOM 126 CD GLU A 9 -7.370 4.602 -5.010 1.00 2.29 C ATOM 127 OE1 GLU A 9 -6.279 5.208 -5.068 1.00 2.80 O ATOM 128 OE2 GLU A 9 -7.974 4.183 -6.019 1.00 2.65 O ATOM 0 H GLU A 9 -5.388 1.783 -3.864 1.00 0.25 H new ATOM 0 HA GLU A 9 -8.097 1.251 -2.771 1.00 0.32 H new ATOM 0 HB2 GLU A 9 -7.700 3.280 -1.837 1.00 0.41 H new ATOM 0 HB3 GLU A 9 -6.242 3.516 -2.780 1.00 0.41 H new ATOM 0 HG2 GLU A 9 -9.043 4.107 -3.772 1.00 0.36 H new ATOM 0 HG3 GLU A 9 -7.959 5.293 -3.073 1.00 0.36 H new ATOM 135 N VAL A 10 -9.356 1.706 -4.767 1.00 0.24 N ATOM 136 CA VAL A 10 -10.106 1.674 -5.990 1.00 0.27 C ATOM 137 C VAL A 10 -10.497 3.080 -6.416 1.00 0.27 C ATOM 138 O VAL A 10 -10.592 3.379 -7.605 1.00 0.35 O ATOM 139 CB VAL A 10 -11.347 0.794 -5.864 1.00 0.31 C ATOM 140 CG1 VAL A 10 -11.999 0.588 -7.223 1.00 0.42 C ATOM 141 CG2 VAL A 10 -10.991 -0.537 -5.216 1.00 0.31 C ATOM 0 H VAL A 10 -9.924 1.651 -3.921 1.00 0.24 H new ATOM 0 HA VAL A 10 -9.465 1.240 -6.757 1.00 0.27 H new ATOM 0 HB VAL A 10 -12.068 1.299 -5.222 1.00 0.31 H new ATOM 0 HG11 VAL A 10 -12.882 -0.042 -7.111 1.00 0.42 H new ATOM 0 HG12 VAL A 10 -12.292 1.553 -7.636 1.00 0.42 H new ATOM 0 HG13 VAL A 10 -11.291 0.105 -7.897 1.00 0.42 H new ATOM 0 HG21 VAL A 10 -11.887 -1.153 -5.133 1.00 0.31 H new ATOM 0 HG22 VAL A 10 -10.251 -1.053 -5.828 1.00 0.31 H new ATOM 0 HG23 VAL A 10 -10.580 -0.359 -4.222 1.00 0.31 H new ATOM 151 N ASP A 11 -10.725 3.939 -5.430 1.00 0.23 N ATOM 152 CA ASP A 11 -11.083 5.324 -5.696 1.00 0.26 C ATOM 153 C ASP A 11 -10.365 6.288 -4.751 1.00 0.24 C ATOM 154 O ASP A 11 -9.869 7.330 -5.181 1.00 0.28 O ATOM 155 CB ASP A 11 -12.593 5.522 -5.555 1.00 0.31 C ATOM 156 CG ASP A 11 -13.037 6.909 -5.976 1.00 1.76 C ATOM 157 OD1 ASP A 11 -13.217 7.131 -7.192 1.00 2.19 O ATOM 158 OD2 ASP A 11 -13.201 7.775 -5.091 1.00 2.09 O ATOM 0 H ASP A 11 -10.668 3.700 -4.440 1.00 0.23 H new ATOM 0 HA ASP A 11 -10.772 5.544 -6.717 1.00 0.26 H new ATOM 0 HB2 ASP A 11 -13.112 4.778 -6.160 1.00 0.31 H new ATOM 0 HB3 ASP A 11 -12.884 5.349 -4.519 1.00 0.31 H new ATOM 163 N GLU A 12 -10.307 5.937 -3.468 1.00 0.21 N ATOM 164 CA GLU A 12 -9.695 6.825 -2.470 1.00 0.23 C ATOM 165 C GLU A 12 -9.183 6.073 -1.243 1.00 0.23 C ATOM 166 O GLU A 12 -9.650 4.988 -0.933 1.00 0.29 O ATOM 167 CB GLU A 12 -10.702 7.891 -2.034 1.00 0.26 C ATOM 168 CG GLU A 12 -10.970 8.951 -3.089 1.00 0.31 C ATOM 169 CD GLU A 12 -9.742 9.779 -3.411 1.00 1.19 C ATOM 170 OE1 GLU A 12 -9.429 10.706 -2.636 1.00 1.09 O ATOM 171 OE2 GLU A 12 -9.089 9.497 -4.439 1.00 2.18 O ATOM 0 H GLU A 12 -10.669 5.059 -3.095 1.00 0.21 H new ATOM 0 HA GLU A 12 -8.833 7.291 -2.947 1.00 0.23 H new ATOM 0 HB2 GLU A 12 -11.642 7.404 -1.774 1.00 0.26 H new ATOM 0 HB3 GLU A 12 -10.334 8.377 -1.130 1.00 0.26 H new ATOM 0 HG2 GLU A 12 -11.328 8.470 -3.999 1.00 0.31 H new ATOM 0 HG3 GLU A 12 -11.767 9.609 -2.743 1.00 0.31 H new ATOM 178 N ILE A 13 -8.239 6.688 -0.537 1.00 0.22 N ATOM 179 CA ILE A 13 -7.659 6.098 0.669 1.00 0.22 C ATOM 180 C ILE A 13 -7.761 7.101 1.824 1.00 0.27 C ATOM 181 O ILE A 13 -8.489 8.088 1.727 1.00 0.34 O ATOM 182 CB ILE A 13 -6.170 5.714 0.454 1.00 0.20 C ATOM 183 CG1 ILE A 13 -5.301 6.966 0.293 1.00 0.28 C ATOM 184 CG2 ILE A 13 -6.047 4.857 -0.785 1.00 0.20 C ATOM 185 CD1 ILE A 13 -5.536 7.690 -1.017 1.00 0.34 C ATOM 0 H ILE A 13 -7.856 7.602 -0.780 1.00 0.22 H new ATOM 0 HA ILE A 13 -8.215 5.190 0.904 1.00 0.22 H new ATOM 0 HB ILE A 13 -5.825 5.161 1.328 1.00 0.20 H new ATOM 0 HG12 ILE A 13 -5.501 7.648 1.119 1.00 0.28 H new ATOM 0 HG13 ILE A 13 -4.251 6.683 0.361 1.00 0.28 H new ATOM 0 HG21 ILE A 13 -5.002 4.586 -0.938 1.00 0.20 H new ATOM 0 HG22 ILE A 13 -6.642 3.952 -0.662 1.00 0.20 H new ATOM 0 HG23 ILE A 13 -6.408 5.414 -1.650 1.00 0.20 H new ATOM 0 HD11 ILE A 13 -4.891 8.567 -1.069 1.00 0.34 H new ATOM 0 HD12 ILE A 13 -5.308 7.022 -1.848 1.00 0.34 H new ATOM 0 HD13 ILE A 13 -6.578 8.003 -1.078 1.00 0.34 H new ATOM 197 N VAL A 14 -7.035 6.852 2.909 1.00 0.25 N ATOM 198 CA VAL A 14 -7.044 7.766 4.051 1.00 0.30 C ATOM 199 C VAL A 14 -5.717 7.733 4.792 1.00 0.27 C ATOM 200 O VAL A 14 -5.111 8.773 5.052 1.00 0.30 O ATOM 201 CB VAL A 14 -8.187 7.465 5.038 1.00 0.35 C ATOM 202 CG1 VAL A 14 -9.536 7.720 4.389 1.00 0.61 C ATOM 203 CG2 VAL A 14 -8.096 6.055 5.585 1.00 0.67 C ATOM 0 H VAL A 14 -6.437 6.033 3.024 1.00 0.25 H new ATOM 0 HA VAL A 14 -7.206 8.762 3.640 1.00 0.30 H new ATOM 0 HB VAL A 14 -8.084 8.144 5.885 1.00 0.35 H new ATOM 0 HG11 VAL A 14 -10.330 7.501 5.103 1.00 0.61 H new ATOM 0 HG12 VAL A 14 -9.601 8.764 4.082 1.00 0.61 H new ATOM 0 HG13 VAL A 14 -9.647 7.078 3.515 1.00 0.61 H new ATOM 0 HG21 VAL A 14 -8.919 5.880 6.278 1.00 0.67 H new ATOM 0 HG22 VAL A 14 -8.155 5.341 4.763 1.00 0.67 H new ATOM 0 HG23 VAL A 14 -7.148 5.928 6.108 1.00 0.67 H new ATOM 213 N GLU A 15 -5.274 6.535 5.129 1.00 0.28 N ATOM 214 CA GLU A 15 -4.004 6.361 5.828 1.00 0.27 C ATOM 215 C GLU A 15 -2.961 5.828 4.858 1.00 0.26 C ATOM 216 O GLU A 15 -3.242 4.932 4.087 1.00 0.48 O ATOM 217 CB GLU A 15 -4.165 5.402 7.009 1.00 0.32 C ATOM 218 CG GLU A 15 -2.901 5.244 7.840 1.00 1.30 C ATOM 219 CD GLU A 15 -2.419 6.559 8.424 1.00 1.98 C ATOM 220 OE1 GLU A 15 -2.850 6.904 9.544 1.00 2.07 O ATOM 221 OE2 GLU A 15 -1.610 7.241 7.761 1.00 2.96 O ATOM 0 H GLU A 15 -5.771 5.666 4.932 1.00 0.28 H new ATOM 0 HA GLU A 15 -3.679 7.326 6.216 1.00 0.27 H new ATOM 0 HB2 GLU A 15 -4.970 5.761 7.651 1.00 0.32 H new ATOM 0 HB3 GLU A 15 -4.468 4.424 6.634 1.00 0.32 H new ATOM 0 HG2 GLU A 15 -3.088 4.538 8.649 1.00 1.30 H new ATOM 0 HG3 GLU A 15 -2.114 4.816 7.220 1.00 1.30 H new ATOM 228 N LYS A 16 -1.766 6.387 4.871 1.00 0.20 N ATOM 229 CA LYS A 16 -0.732 5.928 3.948 1.00 0.23 C ATOM 230 C LYS A 16 0.685 6.113 4.509 1.00 0.25 C ATOM 231 O LYS A 16 1.309 7.149 4.285 1.00 0.35 O ATOM 232 CB LYS A 16 -0.865 6.701 2.639 1.00 0.32 C ATOM 233 CG LYS A 16 -0.842 8.211 2.821 1.00 0.41 C ATOM 234 CD LYS A 16 -1.295 8.924 1.561 1.00 0.50 C ATOM 235 CE LYS A 16 -0.475 8.491 0.360 1.00 1.43 C ATOM 236 NZ LYS A 16 0.947 8.919 0.476 1.00 2.13 N ATOM 0 H LYS A 16 -1.485 7.144 5.494 1.00 0.20 H new ATOM 0 HA LYS A 16 -0.877 4.859 3.789 1.00 0.23 H new ATOM 0 HB2 LYS A 16 -0.054 6.411 1.971 1.00 0.32 H new ATOM 0 HB3 LYS A 16 -1.797 6.416 2.151 1.00 0.32 H new ATOM 0 HG2 LYS A 16 -1.490 8.489 3.652 1.00 0.41 H new ATOM 0 HG3 LYS A 16 0.166 8.533 3.081 1.00 0.41 H new ATOM 0 HD2 LYS A 16 -2.349 8.713 1.380 1.00 0.50 H new ATOM 0 HD3 LYS A 16 -1.204 10.002 1.697 1.00 0.50 H new ATOM 0 HE2 LYS A 16 -0.521 7.406 0.261 1.00 1.43 H new ATOM 0 HE3 LYS A 16 -0.908 8.913 -0.547 1.00 1.43 H new ATOM 0 HZ1 LYS A 16 1.462 8.649 -0.386 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 0.990 9.951 0.596 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 1.383 8.456 1.299 1.00 2.13 H new ATOM 250 N ARG A 17 1.198 5.118 5.233 1.00 0.22 N ATOM 251 CA ARG A 17 2.543 5.217 5.796 1.00 0.31 C ATOM 252 C ARG A 17 3.165 3.837 5.998 1.00 0.30 C ATOM 253 O ARG A 17 2.986 3.223 7.048 1.00 0.33 O ATOM 254 CB ARG A 17 2.499 5.989 7.116 1.00 0.41 C ATOM 255 CG ARG A 17 1.571 5.389 8.163 1.00 1.20 C ATOM 256 CD ARG A 17 1.441 6.297 9.376 1.00 1.68 C ATOM 257 NE ARG A 17 0.789 7.563 9.051 1.00 2.30 N ATOM 258 CZ ARG A 17 0.452 8.469 9.963 1.00 3.07 C ATOM 259 NH1 ARG A 17 0.709 8.250 11.244 1.00 3.46 N ATOM 260 NH2 ARG A 17 -0.140 9.597 9.593 1.00 3.83 N ATOM 0 H ARG A 17 0.710 4.247 5.441 1.00 0.22 H new ATOM 0 HA ARG A 17 3.171 5.758 5.089 1.00 0.31 H new ATOM 0 HB2 ARG A 17 3.507 6.040 7.527 1.00 0.41 H new ATOM 0 HB3 ARG A 17 2.185 7.013 6.914 1.00 0.41 H new ATOM 0 HG2 ARG A 17 0.587 5.221 7.725 1.00 1.20 H new ATOM 0 HG3 ARG A 17 1.952 4.416 8.474 1.00 1.20 H new ATOM 0 HD2 ARG A 17 0.871 5.785 10.151 1.00 1.68 H new ATOM 0 HD3 ARG A 17 2.431 6.495 9.787 1.00 1.68 H new ATOM 0 HE ARG A 17 0.581 7.762 8.072 1.00 2.30 H new ATOM 0 HH11 ARG A 17 1.166 7.385 11.532 1.00 3.46 H new ATOM 0 HH12 ARG A 17 0.450 8.947 11.943 1.00 3.46 H new ATOM 0 HH21 ARG A 17 -0.337 9.770 8.607 1.00 3.83 H new ATOM 0 HH22 ARG A 17 -0.398 10.291 10.294 1.00 3.83 H new ATOM 274 N GLY A 18 3.893 3.331 5.003 1.00 0.29 N ATOM 275 CA GLY A 18 4.482 2.018 5.165 1.00 0.28 C ATOM 276 C GLY A 18 5.744 1.786 4.369 1.00 0.32 C ATOM 277 O GLY A 18 6.641 2.626 4.326 1.00 0.41 O ATOM 0 H GLY A 18 4.080 3.794 4.113 1.00 0.29 H new ATOM 0 HA2 GLY A 18 4.702 1.862 6.221 1.00 0.28 H new ATOM 0 HA3 GLY A 18 3.746 1.267 4.878 1.00 0.28 H new ATOM 281 N LYS A 19 5.792 0.614 3.742 1.00 0.30 N ATOM 282 CA LYS A 19 6.918 0.184 2.940 1.00 0.36 C ATOM 283 C LYS A 19 6.517 0.137 1.458 1.00 0.45 C ATOM 284 O LYS A 19 6.138 1.153 0.896 1.00 0.76 O ATOM 285 CB LYS A 19 7.348 -1.178 3.459 1.00 0.29 C ATOM 286 CG LYS A 19 8.000 -1.122 4.821 1.00 0.37 C ATOM 287 CD LYS A 19 8.294 -2.516 5.318 1.00 0.33 C ATOM 288 CE LYS A 19 9.013 -2.495 6.656 1.00 0.51 C ATOM 289 NZ LYS A 19 10.325 -1.796 6.572 1.00 1.13 N ATOM 0 H LYS A 19 5.035 -0.069 3.782 1.00 0.30 H new ATOM 0 HA LYS A 19 7.753 0.880 3.017 1.00 0.36 H new ATOM 0 HB2 LYS A 19 6.477 -1.832 3.508 1.00 0.29 H new ATOM 0 HB3 LYS A 19 8.044 -1.626 2.749 1.00 0.29 H new ATOM 0 HG2 LYS A 19 8.924 -0.546 4.766 1.00 0.37 H new ATOM 0 HG3 LYS A 19 7.345 -0.608 5.525 1.00 0.37 H new ATOM 0 HD2 LYS A 19 7.362 -3.072 5.415 1.00 0.33 H new ATOM 0 HD3 LYS A 19 8.905 -3.043 4.585 1.00 0.33 H new ATOM 0 HE2 LYS A 19 8.385 -2.001 7.397 1.00 0.51 H new ATOM 0 HE3 LYS A 19 9.168 -3.517 7.001 1.00 0.51 H new ATOM 0 HZ1 LYS A 19 10.891 -2.018 7.416 1.00 1.13 H new ATOM 0 HZ2 LYS A 19 10.833 -2.112 5.721 1.00 1.13 H new ATOM 0 HZ3 LYS A 19 10.169 -0.769 6.520 1.00 1.13 H new ATOM 303 N GLY A 20 6.607 -1.025 0.820 1.00 0.47 N ATOM 304 CA GLY A 20 6.191 -1.141 -0.548 1.00 0.51 C ATOM 305 C GLY A 20 4.784 -1.657 -0.567 1.00 0.42 C ATOM 306 O GLY A 20 3.934 -1.220 -1.342 1.00 0.48 O ATOM 0 H GLY A 20 6.963 -1.886 1.235 1.00 0.47 H new ATOM 0 HA2 GLY A 20 6.248 -0.173 -1.046 1.00 0.51 H new ATOM 0 HA3 GLY A 20 6.851 -1.818 -1.090 1.00 0.51 H new ATOM 310 N LYS A 21 4.572 -2.608 0.323 1.00 0.33 N ATOM 311 CA LYS A 21 3.280 -3.233 0.519 1.00 0.33 C ATOM 312 C LYS A 21 2.952 -3.357 2.020 1.00 0.27 C ATOM 313 O LYS A 21 1.889 -3.856 2.381 1.00 0.32 O ATOM 314 CB LYS A 21 3.271 -4.608 -0.144 1.00 0.46 C ATOM 315 CG LYS A 21 3.471 -4.560 -1.650 1.00 0.88 C ATOM 316 CD LYS A 21 2.393 -3.732 -2.332 1.00 1.58 C ATOM 317 CE LYS A 21 2.644 -3.614 -3.826 1.00 2.52 C ATOM 318 NZ LYS A 21 3.938 -2.938 -4.121 1.00 3.41 N ATOM 0 H LYS A 21 5.301 -2.972 0.937 1.00 0.33 H new ATOM 0 HA LYS A 21 2.514 -2.608 0.059 1.00 0.33 H new ATOM 0 HB2 LYS A 21 4.056 -5.221 0.299 1.00 0.46 H new ATOM 0 HB3 LYS A 21 2.323 -5.100 0.072 1.00 0.46 H new ATOM 0 HG2 LYS A 21 4.451 -4.138 -1.874 1.00 0.88 H new ATOM 0 HG3 LYS A 21 3.461 -5.573 -2.051 1.00 0.88 H new ATOM 0 HD2 LYS A 21 1.418 -4.189 -2.161 1.00 1.58 H new ATOM 0 HD3 LYS A 21 2.361 -2.737 -1.888 1.00 1.58 H new ATOM 0 HE2 LYS A 21 2.643 -4.608 -4.274 1.00 2.52 H new ATOM 0 HE3 LYS A 21 1.830 -3.056 -4.288 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 3.850 -2.389 -5.000 1.00 3.41 H new ATOM 0 HZ2 LYS A 21 4.183 -2.300 -3.337 1.00 3.41 H new ATOM 0 HZ3 LYS A 21 4.685 -3.652 -4.232 1.00 3.41 H new ATOM 332 N ASP A 22 3.860 -2.883 2.894 1.00 0.21 N ATOM 333 CA ASP A 22 3.648 -2.948 4.337 1.00 0.23 C ATOM 334 C ASP A 22 2.908 -1.722 4.846 1.00 0.21 C ATOM 335 O ASP A 22 2.810 -1.489 6.049 1.00 0.26 O ATOM 336 CB ASP A 22 4.979 -3.065 5.074 1.00 0.26 C ATOM 337 CG ASP A 22 4.817 -3.591 6.488 1.00 0.34 C ATOM 338 OD1 ASP A 22 4.457 -4.777 6.642 1.00 0.94 O ATOM 339 OD2 ASP A 22 5.050 -2.818 7.441 1.00 1.22 O ATOM 0 H ASP A 22 4.743 -2.453 2.618 1.00 0.21 H new ATOM 0 HA ASP A 22 3.042 -3.833 4.532 1.00 0.23 H new ATOM 0 HB2 ASP A 22 5.642 -3.728 4.517 1.00 0.26 H new ATOM 0 HB3 ASP A 22 5.460 -2.087 5.107 1.00 0.26 H new ATOM 344 N VAL A 23 2.418 -0.941 3.915 1.00 0.17 N ATOM 345 CA VAL A 23 1.680 0.257 4.201 1.00 0.18 C ATOM 346 C VAL A 23 0.192 -0.026 4.220 1.00 0.16 C ATOM 347 O VAL A 23 -0.313 -0.798 3.406 1.00 0.18 O ATOM 348 CB VAL A 23 1.968 1.272 3.108 1.00 0.20 C ATOM 349 CG1 VAL A 23 1.559 0.675 1.770 1.00 0.34 C ATOM 350 CG2 VAL A 23 1.253 2.580 3.384 1.00 0.23 C ATOM 0 H VAL A 23 2.525 -1.127 2.918 1.00 0.17 H new ATOM 0 HA VAL A 23 1.980 0.637 5.177 1.00 0.18 H new ATOM 0 HB VAL A 23 3.034 1.499 3.083 1.00 0.20 H new ATOM 0 HG11 VAL A 23 1.760 1.393 0.975 1.00 0.34 H new ATOM 0 HG12 VAL A 23 2.129 -0.236 1.589 1.00 0.34 H new ATOM 0 HG13 VAL A 23 0.495 0.440 1.786 1.00 0.34 H new ATOM 0 HG21 VAL A 23 1.475 3.291 2.588 1.00 0.23 H new ATOM 0 HG22 VAL A 23 0.178 2.405 3.426 1.00 0.23 H new ATOM 0 HG23 VAL A 23 1.592 2.986 4.337 1.00 0.23 H new ATOM 360 N GLU A 24 -0.515 0.629 5.114 1.00 0.18 N ATOM 361 CA GLU A 24 -1.943 0.420 5.215 1.00 0.22 C ATOM 362 C GLU A 24 -2.703 1.589 4.621 1.00 0.24 C ATOM 363 O GLU A 24 -2.576 2.727 5.074 1.00 0.48 O ATOM 364 CB GLU A 24 -2.371 0.219 6.660 1.00 0.34 C ATOM 365 CG GLU A 24 -1.960 1.355 7.583 1.00 0.45 C ATOM 366 CD GLU A 24 -2.301 1.080 9.035 1.00 0.86 C ATOM 367 OE1 GLU A 24 -3.488 1.208 9.400 1.00 1.22 O ATOM 368 OE2 GLU A 24 -1.379 0.737 9.806 1.00 1.26 O ATOM 0 H GLU A 24 -0.130 1.304 5.775 1.00 0.18 H new ATOM 0 HA GLU A 24 -2.178 -0.483 4.652 1.00 0.22 H new ATOM 0 HB2 GLU A 24 -3.455 0.107 6.696 1.00 0.34 H new ATOM 0 HB3 GLU A 24 -1.942 -0.712 7.031 1.00 0.34 H new ATOM 0 HG2 GLU A 24 -0.887 1.522 7.491 1.00 0.45 H new ATOM 0 HG3 GLU A 24 -2.454 2.273 7.265 1.00 0.45 H new ATOM 375 N TYR A 25 -3.491 1.300 3.604 1.00 0.18 N ATOM 376 CA TYR A 25 -4.281 2.302 2.945 1.00 0.22 C ATOM 377 C TYR A 25 -5.758 2.039 3.172 1.00 0.30 C ATOM 378 O TYR A 25 -6.140 1.147 3.926 1.00 0.65 O ATOM 379 CB TYR A 25 -3.975 2.309 1.450 1.00 0.23 C ATOM 380 CG TYR A 25 -2.783 3.160 1.077 1.00 0.21 C ATOM 381 CD1 TYR A 25 -1.490 2.718 1.319 1.00 0.34 C ATOM 382 CD2 TYR A 25 -2.947 4.410 0.503 1.00 0.27 C ATOM 383 CE1 TYR A 25 -0.396 3.493 1.001 1.00 0.38 C ATOM 384 CE2 TYR A 25 -1.855 5.193 0.182 1.00 0.25 C ATOM 385 CZ TYR A 25 -0.602 4.719 0.350 1.00 0.25 C ATOM 386 OH TYR A 25 0.505 5.509 0.114 1.00 0.30 O ATOM 0 H TYR A 25 -3.596 0.362 3.217 1.00 0.18 H new ATOM 0 HA TYR A 25 -4.030 3.277 3.363 1.00 0.22 H new ATOM 0 HB2 TYR A 25 -3.797 1.286 1.120 1.00 0.23 H new ATOM 0 HB3 TYR A 25 -4.851 2.670 0.911 1.00 0.23 H new ATOM 0 HD1 TYR A 25 -1.338 1.747 1.766 1.00 0.34 H new ATOM 0 HD2 TYR A 25 -3.943 4.778 0.304 1.00 0.27 H new ATOM 0 HE1 TYR A 25 0.602 3.163 1.248 1.00 0.38 H new ATOM 0 HE2 TYR A 25 -2.004 6.190 -0.206 1.00 0.25 H new ATOM 0 HH TYR A 25 0.457 5.878 -0.793 1.00 0.30 H new ATOM 396 N LEU A 26 -6.571 2.842 2.530 1.00 0.19 N ATOM 397 CA LEU A 26 -8.009 2.720 2.600 1.00 0.19 C ATOM 398 C LEU A 26 -8.556 2.694 1.195 1.00 0.17 C ATOM 399 O LEU A 26 -7.899 3.157 0.275 1.00 0.17 O ATOM 400 CB LEU A 26 -8.608 3.890 3.382 1.00 0.20 C ATOM 401 CG LEU A 26 -10.113 4.070 3.202 1.00 0.29 C ATOM 402 CD1 LEU A 26 -10.774 4.596 4.461 1.00 0.88 C ATOM 403 CD2 LEU A 26 -10.423 4.957 2.005 1.00 0.96 C ATOM 0 H LEU A 26 -6.250 3.608 1.937 1.00 0.19 H new ATOM 0 HA LEU A 26 -8.276 1.799 3.119 1.00 0.19 H new ATOM 0 HB2 LEU A 26 -8.396 3.748 4.442 1.00 0.20 H new ATOM 0 HB3 LEU A 26 -8.106 4.808 3.077 1.00 0.20 H new ATOM 0 HG LEU A 26 -10.534 3.084 3.006 1.00 0.29 H new ATOM 0 HD11 LEU A 26 -11.844 4.710 4.290 1.00 0.88 H new ATOM 0 HD12 LEU A 26 -10.610 3.894 5.279 1.00 0.88 H new ATOM 0 HD13 LEU A 26 -10.344 5.563 4.721 1.00 0.88 H new ATOM 0 HD21 LEU A 26 -11.503 5.066 1.903 1.00 0.96 H new ATOM 0 HD22 LEU A 26 -9.971 5.938 2.152 1.00 0.96 H new ATOM 0 HD23 LEU A 26 -10.017 4.503 1.101 1.00 0.96 H new ATOM 415 N VAL A 27 -9.744 2.157 1.005 1.00 0.18 N ATOM 416 CA VAL A 27 -10.289 2.127 -0.331 1.00 0.18 C ATOM 417 C VAL A 27 -11.785 2.401 -0.373 1.00 0.18 C ATOM 418 O VAL A 27 -12.598 1.616 0.116 1.00 0.22 O ATOM 419 CB VAL A 27 -9.935 0.819 -1.078 1.00 0.24 C ATOM 420 CG1 VAL A 27 -8.665 0.194 -0.520 1.00 0.40 C ATOM 421 CG2 VAL A 27 -11.070 -0.207 -1.094 1.00 0.36 C ATOM 0 H VAL A 27 -10.331 1.749 1.732 1.00 0.18 H new ATOM 0 HA VAL A 27 -9.808 2.949 -0.861 1.00 0.18 H new ATOM 0 HB VAL A 27 -9.767 1.111 -2.115 1.00 0.24 H new ATOM 0 HG11 VAL A 27 -8.441 -0.723 -1.064 1.00 0.40 H new ATOM 0 HG12 VAL A 27 -7.836 0.893 -0.631 1.00 0.40 H new ATOM 0 HG13 VAL A 27 -8.806 -0.036 0.536 1.00 0.40 H new ATOM 0 HG21 VAL A 27 -10.748 -1.097 -1.635 1.00 0.36 H new ATOM 0 HG22 VAL A 27 -11.330 -0.478 -0.071 1.00 0.36 H new ATOM 0 HG23 VAL A 27 -11.942 0.222 -1.588 1.00 0.36 H new ATOM 431 N ARG A 28 -12.127 3.533 -0.960 1.00 0.16 N ATOM 432 CA ARG A 28 -13.504 3.905 -1.152 1.00 0.18 C ATOM 433 C ARG A 28 -13.884 3.292 -2.457 1.00 0.16 C ATOM 434 O ARG A 28 -14.147 3.983 -3.440 1.00 0.20 O ATOM 435 CB ARG A 28 -13.683 5.419 -1.197 1.00 0.21 C ATOM 436 CG ARG A 28 -15.110 5.872 -0.931 1.00 1.14 C ATOM 437 CD ARG A 28 -15.247 7.382 -1.052 1.00 1.22 C ATOM 438 NE ARG A 28 -16.621 7.825 -0.833 1.00 1.99 N ATOM 439 CZ ARG A 28 -17.009 9.091 -0.933 1.00 2.29 C ATOM 440 NH1 ARG A 28 -16.130 10.034 -1.247 1.00 2.04 N ATOM 441 NH2 ARG A 28 -18.276 9.417 -0.721 1.00 3.27 N ATOM 0 H ARG A 28 -11.455 4.214 -1.314 1.00 0.16 H new ATOM 0 HA ARG A 28 -14.128 3.560 -0.328 1.00 0.18 H new ATOM 0 HB2 ARG A 28 -13.022 5.877 -0.461 1.00 0.21 H new ATOM 0 HB3 ARG A 28 -13.371 5.784 -2.175 1.00 0.21 H new ATOM 0 HG2 ARG A 28 -15.784 5.387 -1.637 1.00 1.14 H new ATOM 0 HG3 ARG A 28 -15.413 5.557 0.068 1.00 1.14 H new ATOM 0 HD2 ARG A 28 -14.590 7.865 -0.328 1.00 1.22 H new ATOM 0 HD3 ARG A 28 -14.917 7.698 -2.042 1.00 1.22 H new ATOM 0 HE ARG A 28 -17.321 7.124 -0.590 1.00 1.99 H new ATOM 0 HH11 ARG A 28 -15.154 9.787 -1.412 1.00 2.04 H new ATOM 0 HH12 ARG A 28 -16.430 11.006 -1.323 1.00 2.04 H new ATOM 0 HH21 ARG A 28 -18.955 8.695 -0.481 1.00 3.27 H new ATOM 0 HH22 ARG A 28 -18.572 10.390 -0.798 1.00 3.27 H new ATOM 455 N TRP A 29 -13.893 1.965 -2.430 1.00 0.19 N ATOM 456 CA TRP A 29 -14.166 1.134 -3.583 1.00 0.25 C ATOM 457 C TRP A 29 -15.025 1.840 -4.618 1.00 0.25 C ATOM 458 O TRP A 29 -16.251 1.810 -4.556 1.00 0.30 O ATOM 459 CB TRP A 29 -14.849 -0.128 -3.109 1.00 0.34 C ATOM 460 CG TRP A 29 -15.117 -1.105 -4.211 1.00 0.44 C ATOM 461 CD1 TRP A 29 -14.438 -1.200 -5.393 1.00 0.61 C ATOM 462 CD2 TRP A 29 -16.119 -2.129 -4.238 1.00 0.67 C ATOM 463 NE1 TRP A 29 -14.959 -2.217 -6.155 1.00 0.93 N ATOM 464 CE2 TRP A 29 -15.992 -2.802 -5.469 1.00 0.98 C ATOM 465 CE3 TRP A 29 -17.114 -2.543 -3.345 1.00 0.71 C ATOM 466 CZ2 TRP A 29 -16.818 -3.865 -5.826 1.00 1.30 C ATOM 467 CZ3 TRP A 29 -17.932 -3.598 -3.702 1.00 1.02 C ATOM 468 CH2 TRP A 29 -17.780 -4.248 -4.933 1.00 1.31 C ATOM 0 H TRP A 29 -13.705 1.429 -1.582 1.00 0.19 H new ATOM 0 HA TRP A 29 -13.220 0.901 -4.073 1.00 0.25 H new ATOM 0 HB2 TRP A 29 -14.228 -0.606 -2.351 1.00 0.34 H new ATOM 0 HB3 TRP A 29 -15.791 0.135 -2.629 1.00 0.34 H new ATOM 0 HD1 TRP A 29 -13.612 -0.568 -5.685 1.00 0.61 H new ATOM 0 HE1 TRP A 29 -14.631 -2.492 -7.081 1.00 0.93 H new ATOM 0 HE3 TRP A 29 -17.240 -2.047 -2.394 1.00 0.71 H new ATOM 0 HZ2 TRP A 29 -16.703 -4.369 -6.774 1.00 1.30 H new ATOM 0 HZ3 TRP A 29 -18.702 -3.927 -3.020 1.00 1.02 H new ATOM 0 HH2 TRP A 29 -18.436 -5.069 -5.182 1.00 1.31 H new ATOM 479 N LYS A 30 -14.329 2.524 -5.531 1.00 0.25 N ATOM 480 CA LYS A 30 -14.957 3.272 -6.639 1.00 0.30 C ATOM 481 C LYS A 30 -16.312 2.683 -7.047 1.00 0.36 C ATOM 482 O LYS A 30 -17.237 3.418 -7.394 1.00 0.42 O ATOM 483 CB LYS A 30 -14.029 3.274 -7.857 1.00 0.35 C ATOM 484 CG LYS A 30 -14.408 4.300 -8.914 1.00 0.69 C ATOM 485 CD LYS A 30 -13.426 4.292 -10.075 1.00 1.11 C ATOM 486 CE LYS A 30 -13.835 5.274 -11.161 1.00 1.70 C ATOM 487 NZ LYS A 30 -13.929 6.669 -10.647 1.00 2.46 N ATOM 0 H LYS A 30 -13.310 2.578 -5.528 1.00 0.25 H new ATOM 0 HA LYS A 30 -15.125 4.288 -6.283 1.00 0.30 H new ATOM 0 HB2 LYS A 30 -13.009 3.468 -7.525 1.00 0.35 H new ATOM 0 HB3 LYS A 30 -14.034 2.282 -8.308 1.00 0.35 H new ATOM 0 HG2 LYS A 30 -15.412 4.090 -9.283 1.00 0.69 H new ATOM 0 HG3 LYS A 30 -14.435 5.293 -8.466 1.00 0.69 H new ATOM 0 HD2 LYS A 30 -12.430 4.545 -9.711 1.00 1.11 H new ATOM 0 HD3 LYS A 30 -13.367 3.288 -10.495 1.00 1.11 H new ATOM 0 HE2 LYS A 30 -13.111 5.236 -11.975 1.00 1.70 H new ATOM 0 HE3 LYS A 30 -14.798 4.975 -11.576 1.00 1.70 H new ATOM 0 HZ1 LYS A 30 -14.026 7.328 -11.446 1.00 2.46 H new ATOM 0 HZ2 LYS A 30 -14.758 6.755 -10.025 1.00 2.46 H new ATOM 0 HZ3 LYS A 30 -13.069 6.900 -10.110 1.00 2.46 H new ATOM 501 N ASP A 31 -16.415 1.359 -7.010 1.00 0.39 N ATOM 502 CA ASP A 31 -17.659 0.677 -7.347 1.00 0.48 C ATOM 503 C ASP A 31 -18.147 -0.134 -6.151 1.00 0.45 C ATOM 504 O ASP A 31 -18.328 -1.349 -6.237 1.00 0.52 O ATOM 505 CB ASP A 31 -17.464 -0.231 -8.564 1.00 0.59 C ATOM 506 CG ASP A 31 -16.411 -1.296 -8.329 1.00 1.31 C ATOM 507 OD1 ASP A 31 -15.209 -0.961 -8.373 1.00 1.92 O ATOM 508 OD2 ASP A 31 -16.789 -2.465 -8.102 1.00 2.02 O ATOM 0 H ASP A 31 -15.651 0.736 -6.750 1.00 0.39 H new ATOM 0 HA ASP A 31 -18.411 1.425 -7.598 1.00 0.48 H new ATOM 0 HB2 ASP A 31 -18.411 -0.709 -8.812 1.00 0.59 H new ATOM 0 HB3 ASP A 31 -17.178 0.375 -9.424 1.00 0.59 H new ATOM 513 N GLY A 32 -18.358 0.556 -5.031 1.00 0.39 N ATOM 514 CA GLY A 32 -18.803 -0.102 -3.817 1.00 0.40 C ATOM 515 C GLY A 32 -19.823 0.712 -3.045 1.00 0.42 C ATOM 516 O GLY A 32 -20.628 1.435 -3.631 1.00 0.59 O ATOM 0 H GLY A 32 -18.227 1.564 -4.945 1.00 0.39 H new ATOM 0 HA2 GLY A 32 -19.235 -1.070 -4.072 1.00 0.40 H new ATOM 0 HA3 GLY A 32 -17.941 -0.296 -3.178 1.00 0.40 H new ATOM 520 N GLY A 33 -19.783 0.587 -1.723 1.00 0.43 N ATOM 521 CA GLY A 33 -20.705 1.317 -0.873 1.00 0.48 C ATOM 522 C GLY A 33 -20.085 1.685 0.462 1.00 0.46 C ATOM 523 O GLY A 33 -20.222 2.816 0.928 1.00 0.86 O ATOM 0 H GLY A 33 -19.125 -0.010 -1.223 1.00 0.43 H new ATOM 0 HA2 GLY A 33 -21.027 2.224 -1.384 1.00 0.48 H new ATOM 0 HA3 GLY A 33 -21.596 0.713 -0.704 1.00 0.48 H new ATOM 527 N ASP A 34 -19.402 0.724 1.079 1.00 0.45 N ATOM 528 CA ASP A 34 -18.752 0.948 2.365 1.00 0.40 C ATOM 529 C ASP A 34 -17.262 1.210 2.176 1.00 0.38 C ATOM 530 O ASP A 34 -16.732 1.072 1.074 1.00 0.62 O ATOM 531 CB ASP A 34 -18.959 -0.261 3.279 1.00 0.55 C ATOM 532 CG ASP A 34 -20.425 -0.593 3.478 1.00 1.31 C ATOM 533 OD1 ASP A 34 -21.041 -0.025 4.405 1.00 1.40 O ATOM 534 OD2 ASP A 34 -20.957 -1.420 2.707 1.00 2.13 O ATOM 0 H ASP A 34 -19.285 -0.219 0.707 1.00 0.45 H new ATOM 0 HA ASP A 34 -19.202 1.825 2.829 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -18.448 -1.125 2.854 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -18.500 -0.063 4.248 1.00 0.55 H new ATOM 539 N CYS A 35 -16.588 1.587 3.258 1.00 0.40 N ATOM 540 CA CYS A 35 -15.157 1.870 3.206 1.00 0.44 C ATOM 541 C CYS A 35 -14.380 0.936 4.128 1.00 0.39 C ATOM 542 O CYS A 35 -14.809 0.655 5.246 1.00 0.61 O ATOM 543 CB CYS A 35 -14.889 3.324 3.593 1.00 0.72 C ATOM 544 SG CYS A 35 -15.732 4.534 2.547 1.00 1.60 S ATOM 0 H CYS A 35 -17.008 1.704 4.180 1.00 0.40 H new ATOM 0 HA CYS A 35 -14.819 1.704 2.183 1.00 0.44 H new ATOM 0 HB2 CYS A 35 -15.198 3.476 4.627 1.00 0.72 H new ATOM 0 HB3 CYS A 35 -13.816 3.508 3.550 1.00 0.72 H new ATOM 0 HG CYS A 35 -15.445 5.735 2.955 1.00 1.60 H new ATOM 550 N GLU A 36 -13.232 0.463 3.651 1.00 0.32 N ATOM 551 CA GLU A 36 -12.389 -0.439 4.430 1.00 0.43 C ATOM 552 C GLU A 36 -10.917 -0.061 4.285 1.00 0.34 C ATOM 553 O GLU A 36 -10.577 0.885 3.575 1.00 0.36 O ATOM 554 CB GLU A 36 -12.607 -1.886 3.986 1.00 0.63 C ATOM 555 CG GLU A 36 -14.035 -2.373 4.169 1.00 1.20 C ATOM 556 CD GLU A 36 -14.415 -2.533 5.629 1.00 1.70 C ATOM 557 OE1 GLU A 36 -14.877 -1.542 6.233 1.00 2.27 O ATOM 558 OE2 GLU A 36 -14.252 -3.647 6.168 1.00 2.22 O ATOM 0 H GLU A 36 -12.864 0.690 2.727 1.00 0.32 H new ATOM 0 HA GLU A 36 -12.668 -0.347 5.480 1.00 0.43 H new ATOM 0 HB2 GLU A 36 -12.333 -1.980 2.935 1.00 0.63 H new ATOM 0 HB3 GLU A 36 -11.936 -2.535 4.550 1.00 0.63 H new ATOM 0 HG2 GLU A 36 -14.719 -1.669 3.695 1.00 1.20 H new ATOM 0 HG3 GLU A 36 -14.157 -3.329 3.659 1.00 1.20 H new ATOM 565 N TRP A 37 -10.045 -0.805 4.961 1.00 0.40 N ATOM 566 CA TRP A 37 -8.614 -0.537 4.914 1.00 0.33 C ATOM 567 C TRP A 37 -7.851 -1.660 4.217 1.00 0.35 C ATOM 568 O TRP A 37 -8.298 -2.807 4.192 1.00 0.46 O ATOM 569 CB TRP A 37 -8.077 -0.363 6.331 1.00 0.38 C ATOM 570 CG TRP A 37 -8.698 0.782 7.069 1.00 0.39 C ATOM 571 CD1 TRP A 37 -9.106 1.973 6.541 1.00 0.45 C ATOM 572 CD2 TRP A 37 -8.973 0.847 8.473 1.00 0.46 C ATOM 573 NE1 TRP A 37 -9.623 2.774 7.532 1.00 0.51 N ATOM 574 CE2 TRP A 37 -9.551 2.106 8.727 1.00 0.50 C ATOM 575 CE3 TRP A 37 -8.787 -0.036 9.539 1.00 0.58 C ATOM 576 CZ2 TRP A 37 -9.945 2.500 10.003 1.00 0.61 C ATOM 577 CZ3 TRP A 37 -9.178 0.356 10.805 1.00 0.71 C ATOM 578 CH2 TRP A 37 -9.751 1.614 11.028 1.00 0.70 C ATOM 0 H TRP A 37 -10.306 -1.598 5.547 1.00 0.40 H new ATOM 0 HA TRP A 37 -8.466 0.378 4.341 1.00 0.33 H new ATOM 0 HB2 TRP A 37 -8.249 -1.282 6.891 1.00 0.38 H new ATOM 0 HB3 TRP A 37 -6.998 -0.214 6.286 1.00 0.38 H new ATOM 0 HD1 TRP A 37 -9.033 2.246 5.499 1.00 0.45 H new ATOM 0 HE1 TRP A 37 -9.999 3.713 7.399 1.00 0.51 H new ATOM 0 HE3 TRP A 37 -8.345 -1.008 9.377 1.00 0.58 H new ATOM 0 HZ2 TRP A 37 -10.388 3.470 10.178 1.00 0.61 H new ATOM 0 HZ3 TRP A 37 -9.039 -0.319 11.636 1.00 0.71 H new ATOM 0 HH2 TRP A 37 -10.046 1.891 12.029 1.00 0.70 H new ATOM 589 N VAL A 38 -6.694 -1.317 3.652 1.00 0.28 N ATOM 590 CA VAL A 38 -5.850 -2.296 2.976 1.00 0.37 C ATOM 591 C VAL A 38 -4.888 -2.930 3.970 1.00 0.36 C ATOM 592 O VAL A 38 -4.513 -2.308 4.964 1.00 0.31 O ATOM 593 CB VAL A 38 -5.022 -1.654 1.846 1.00 0.41 C ATOM 594 CG1 VAL A 38 -4.366 -2.725 0.989 1.00 0.65 C ATOM 595 CG2 VAL A 38 -5.882 -0.727 1.002 1.00 0.46 C ATOM 0 H VAL A 38 -6.321 -0.368 3.650 1.00 0.28 H new ATOM 0 HA VAL A 38 -6.512 -3.048 2.546 1.00 0.37 H new ATOM 0 HB VAL A 38 -4.233 -1.053 2.299 1.00 0.41 H new ATOM 0 HG11 VAL A 38 -3.786 -2.252 0.197 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -3.706 -3.333 1.608 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -5.135 -3.359 0.547 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -5.274 -0.286 0.211 1.00 0.46 H new ATOM 0 HG22 VAL A 38 -6.700 -1.294 0.558 1.00 0.46 H new ATOM 0 HG23 VAL A 38 -6.289 0.065 1.631 1.00 0.46 H new ATOM 605 N LYS A 39 -4.487 -4.166 3.703 1.00 0.46 N ATOM 606 CA LYS A 39 -3.569 -4.865 4.589 1.00 0.48 C ATOM 607 C LYS A 39 -2.179 -4.253 4.533 1.00 0.38 C ATOM 608 O LYS A 39 -1.349 -4.636 3.710 1.00 0.45 O ATOM 609 CB LYS A 39 -3.509 -6.354 4.240 1.00 0.63 C ATOM 610 CG LYS A 39 -2.549 -7.144 5.116 1.00 0.67 C ATOM 611 CD LYS A 39 -2.643 -8.637 4.843 1.00 1.09 C ATOM 612 CE LYS A 39 -1.649 -9.420 5.687 1.00 1.61 C ATOM 613 NZ LYS A 39 -0.241 -9.077 5.347 1.00 2.32 N ATOM 0 H LYS A 39 -4.781 -4.701 2.886 1.00 0.46 H new ATOM 0 HA LYS A 39 -3.945 -4.761 5.607 1.00 0.48 H new ATOM 0 HB2 LYS A 39 -4.508 -6.781 4.332 1.00 0.63 H new ATOM 0 HB3 LYS A 39 -3.210 -6.463 3.197 1.00 0.63 H new ATOM 0 HG2 LYS A 39 -1.529 -6.804 4.937 1.00 0.67 H new ATOM 0 HG3 LYS A 39 -2.770 -6.951 6.166 1.00 0.67 H new ATOM 0 HD2 LYS A 39 -3.654 -8.984 5.054 1.00 1.09 H new ATOM 0 HD3 LYS A 39 -2.455 -8.828 3.786 1.00 1.09 H new ATOM 0 HE2 LYS A 39 -1.828 -9.215 6.742 1.00 1.61 H new ATOM 0 HE3 LYS A 39 -1.809 -10.488 5.538 1.00 1.61 H new ATOM 0 HZ1 LYS A 39 0.405 -9.668 5.908 1.00 2.32 H new ATOM 0 HZ2 LYS A 39 -0.077 -9.249 4.334 1.00 2.32 H new ATOM 0 HZ3 LYS A 39 -0.067 -8.074 5.561 1.00 2.32 H new ATOM 627 N GLY A 40 -1.936 -3.296 5.423 1.00 0.32 N ATOM 628 CA GLY A 40 -0.646 -2.642 5.473 1.00 0.27 C ATOM 629 C GLY A 40 0.333 -3.328 6.401 1.00 0.28 C ATOM 630 O GLY A 40 1.038 -2.673 7.167 1.00 0.35 O ATOM 0 H GLY A 40 -2.612 -2.963 6.110 1.00 0.32 H new ATOM 0 HA2 GLY A 40 -0.223 -2.609 4.469 1.00 0.27 H new ATOM 0 HA3 GLY A 40 -0.781 -1.610 5.796 1.00 0.27 H new ATOM 634 N VAL A 41 0.359 -4.651 6.348 1.00 0.29 N ATOM 635 CA VAL A 41 1.288 -5.431 7.155 1.00 0.39 C ATOM 636 C VAL A 41 2.231 -6.206 6.247 1.00 0.38 C ATOM 637 O VAL A 41 2.960 -7.088 6.703 1.00 0.45 O ATOM 638 CB VAL A 41 0.579 -6.450 8.068 1.00 0.50 C ATOM 639 CG1 VAL A 41 1.393 -6.689 9.331 1.00 0.68 C ATOM 640 CG2 VAL A 41 -0.836 -6.003 8.412 1.00 0.51 C ATOM 0 H VAL A 41 -0.254 -5.209 5.753 1.00 0.29 H new ATOM 0 HA VAL A 41 1.824 -4.718 7.781 1.00 0.39 H new ATOM 0 HB VAL A 41 0.501 -7.390 7.522 1.00 0.50 H new ATOM 0 HG11 VAL A 41 0.878 -7.411 9.965 1.00 0.68 H new ATOM 0 HG12 VAL A 41 2.375 -7.077 9.063 1.00 0.68 H new ATOM 0 HG13 VAL A 41 1.510 -5.750 9.872 1.00 0.68 H new ATOM 0 HG21 VAL A 41 -1.305 -6.746 9.057 1.00 0.51 H new ATOM 0 HG22 VAL A 41 -0.799 -5.044 8.929 1.00 0.51 H new ATOM 0 HG23 VAL A 41 -1.417 -5.899 7.496 1.00 0.51 H new ATOM 650 N HIS A 42 2.218 -5.876 4.956 1.00 0.35 N ATOM 651 CA HIS A 42 3.055 -6.562 3.997 1.00 0.40 C ATOM 652 C HIS A 42 4.455 -6.015 4.008 1.00 0.36 C ATOM 653 O HIS A 42 4.834 -5.194 3.179 1.00 0.31 O ATOM 654 CB HIS A 42 2.431 -6.522 2.602 1.00 0.43 C ATOM 655 CG HIS A 42 2.112 -7.884 2.069 1.00 0.64 C ATOM 656 ND1 HIS A 42 3.052 -8.709 1.488 1.00 1.35 N ATOM 657 CD2 HIS A 42 0.946 -8.575 2.052 1.00 1.27 C ATOM 658 CE1 HIS A 42 2.479 -9.848 1.138 1.00 1.32 C ATOM 659 NE2 HIS A 42 1.203 -9.791 1.470 1.00 1.17 N ATOM 0 H HIS A 42 1.635 -5.138 4.560 1.00 0.35 H new ATOM 0 HA HIS A 42 3.122 -7.610 4.290 1.00 0.40 H new ATOM 0 HB2 HIS A 42 1.518 -5.927 2.634 1.00 0.43 H new ATOM 0 HB3 HIS A 42 3.115 -6.020 1.917 1.00 0.43 H new ATOM 0 HD2 HIS A 42 -0.007 -8.233 2.427 1.00 1.27 H new ATOM 0 HE1 HIS A 42 2.971 -10.683 0.662 1.00 1.32 H new ATOM 0 HE2 HIS A 42 0.518 -10.531 1.318 1.00 1.17 H new ATOM 668 N VAL A 43 5.201 -6.512 4.983 1.00 0.43 N ATOM 669 CA VAL A 43 6.596 -6.141 5.191 1.00 0.44 C ATOM 670 C VAL A 43 7.453 -6.426 3.974 1.00 0.44 C ATOM 671 O VAL A 43 8.264 -7.352 3.965 1.00 0.54 O ATOM 672 CB VAL A 43 7.190 -6.873 6.410 1.00 0.55 C ATOM 673 CG1 VAL A 43 8.631 -6.448 6.647 1.00 1.49 C ATOM 674 CG2 VAL A 43 6.341 -6.620 7.647 1.00 1.34 C ATOM 0 H VAL A 43 4.853 -7.191 5.660 1.00 0.43 H new ATOM 0 HA VAL A 43 6.603 -5.066 5.372 1.00 0.44 H new ATOM 0 HB VAL A 43 7.185 -7.943 6.203 1.00 0.55 H new ATOM 0 HG11 VAL A 43 9.029 -6.978 7.512 1.00 1.49 H new ATOM 0 HG12 VAL A 43 9.230 -6.687 5.768 1.00 1.49 H new ATOM 0 HG13 VAL A 43 8.668 -5.374 6.830 1.00 1.49 H new ATOM 0 HG21 VAL A 43 6.774 -7.144 8.499 1.00 1.34 H new ATOM 0 HG22 VAL A 43 6.311 -5.551 7.856 1.00 1.34 H new ATOM 0 HG23 VAL A 43 5.328 -6.984 7.474 1.00 1.34 H new ATOM 684 N ALA A 44 7.252 -5.624 2.941 1.00 0.36 N ATOM 685 CA ALA A 44 8.024 -5.742 1.727 1.00 0.42 C ATOM 686 C ALA A 44 9.230 -4.828 1.815 1.00 0.41 C ATOM 687 O ALA A 44 9.486 -4.021 0.921 1.00 0.45 O ATOM 688 CB ALA A 44 7.174 -5.413 0.510 1.00 0.48 C ATOM 0 H ALA A 44 6.554 -4.881 2.925 1.00 0.36 H new ATOM 0 HA ALA A 44 8.365 -6.771 1.614 1.00 0.42 H new ATOM 0 HB1 ALA A 44 7.778 -5.509 -0.392 1.00 0.48 H new ATOM 0 HB2 ALA A 44 6.331 -6.102 0.458 1.00 0.48 H new ATOM 0 HB3 ALA A 44 6.803 -4.391 0.591 1.00 0.48 H new ATOM 694 N GLU A 45 9.971 -4.966 2.913 1.00 0.43 N ATOM 695 CA GLU A 45 11.164 -4.155 3.151 1.00 0.49 C ATOM 696 C GLU A 45 12.004 -4.061 1.888 1.00 0.53 C ATOM 697 O GLU A 45 12.722 -3.084 1.671 1.00 0.62 O ATOM 698 CB GLU A 45 11.994 -4.744 4.295 1.00 0.58 C ATOM 699 CG GLU A 45 12.615 -6.094 3.970 1.00 1.27 C ATOM 700 CD GLU A 45 11.578 -7.176 3.742 1.00 1.96 C ATOM 701 OE1 GLU A 45 11.116 -7.322 2.589 1.00 2.44 O ATOM 702 OE2 GLU A 45 11.229 -7.878 4.713 1.00 2.42 O ATOM 0 H GLU A 45 9.765 -5.635 3.655 1.00 0.43 H new ATOM 0 HA GLU A 45 10.845 -3.152 3.433 1.00 0.49 H new ATOM 0 HB2 GLU A 45 12.787 -4.043 4.555 1.00 0.58 H new ATOM 0 HB3 GLU A 45 11.360 -4.849 5.175 1.00 0.58 H new ATOM 0 HG2 GLU A 45 13.236 -5.999 3.079 1.00 1.27 H new ATOM 0 HG3 GLU A 45 13.272 -6.393 4.787 1.00 1.27 H new ATOM 709 N ASP A 46 11.905 -5.090 1.062 1.00 0.54 N ATOM 710 CA ASP A 46 12.632 -5.124 -0.199 1.00 0.62 C ATOM 711 C ASP A 46 12.042 -4.112 -1.166 1.00 0.65 C ATOM 712 O ASP A 46 12.763 -3.317 -1.759 1.00 0.75 O ATOM 713 CB ASP A 46 12.579 -6.523 -0.812 1.00 0.68 C ATOM 714 CG ASP A 46 13.209 -7.572 0.084 1.00 1.64 C ATOM 715 OD1 ASP A 46 14.450 -7.704 0.063 1.00 1.96 O ATOM 716 OD2 ASP A 46 12.460 -8.261 0.809 1.00 2.48 O ATOM 0 H ASP A 46 11.329 -5.913 1.241 1.00 0.54 H new ATOM 0 HA ASP A 46 13.674 -4.869 -0.005 1.00 0.62 H new ATOM 0 HB2 ASP A 46 11.541 -6.792 -1.007 1.00 0.68 H new ATOM 0 HB3 ASP A 46 13.092 -6.515 -1.774 1.00 0.68 H new ATOM 721 N VAL A 47 10.721 -4.128 -1.304 1.00 0.62 N ATOM 722 CA VAL A 47 10.048 -3.202 -2.201 1.00 0.72 C ATOM 723 C VAL A 47 10.339 -1.766 -1.792 1.00 0.75 C ATOM 724 O VAL A 47 10.589 -0.932 -2.628 1.00 0.88 O ATOM 725 CB VAL A 47 8.527 -3.434 -2.221 1.00 0.73 C ATOM 726 CG1 VAL A 47 7.849 -2.452 -3.163 1.00 0.84 C ATOM 727 CG2 VAL A 47 8.216 -4.866 -2.624 1.00 0.76 C ATOM 0 H VAL A 47 10.100 -4.768 -0.809 1.00 0.62 H new ATOM 0 HA VAL A 47 10.433 -3.382 -3.205 1.00 0.72 H new ATOM 0 HB VAL A 47 8.138 -3.266 -1.217 1.00 0.73 H new ATOM 0 HG11 VAL A 47 6.774 -2.632 -3.164 1.00 0.84 H new ATOM 0 HG12 VAL A 47 8.046 -1.433 -2.830 1.00 0.84 H new ATOM 0 HG13 VAL A 47 8.240 -2.586 -4.172 1.00 0.84 H new ATOM 0 HG21 VAL A 47 7.136 -5.015 -2.634 1.00 0.76 H new ATOM 0 HG22 VAL A 47 8.618 -5.060 -3.619 1.00 0.76 H new ATOM 0 HG23 VAL A 47 8.670 -5.552 -1.909 1.00 0.76 H new ATOM 737 N ALA A 48 10.300 -1.531 -0.487 1.00 0.68 N ATOM 738 CA ALA A 48 10.564 -0.233 0.143 1.00 0.77 C ATOM 739 C ALA A 48 12.028 0.148 0.003 1.00 0.86 C ATOM 740 O ALA A 48 12.356 1.195 -0.555 1.00 0.99 O ATOM 741 CB ALA A 48 10.190 -0.292 1.617 1.00 0.70 C ATOM 0 H ALA A 48 10.076 -2.260 0.190 1.00 0.68 H new ATOM 0 HA ALA A 48 9.960 0.523 -0.359 1.00 0.77 H new ATOM 0 HB1 ALA A 48 10.388 0.674 2.081 1.00 0.70 H new ATOM 0 HB2 ALA A 48 9.131 -0.532 1.714 1.00 0.70 H new ATOM 0 HB3 ALA A 48 10.783 -1.061 2.112 1.00 0.70 H new ATOM 747 N LYS A 49 12.909 -0.709 0.512 1.00 0.81 N ATOM 748 CA LYS A 49 14.339 -0.456 0.421 1.00 0.92 C ATOM 749 C LYS A 49 14.739 -0.334 -1.043 1.00 0.98 C ATOM 750 O LYS A 49 15.687 0.368 -1.392 1.00 1.11 O ATOM 751 CB LYS A 49 15.131 -1.579 1.092 1.00 0.90 C ATOM 752 CG LYS A 49 16.637 -1.393 1.006 1.00 1.34 C ATOM 753 CD LYS A 49 17.382 -2.506 1.726 1.00 2.07 C ATOM 754 CE LYS A 49 17.103 -2.491 3.219 1.00 2.67 C ATOM 755 NZ LYS A 49 17.868 -3.547 3.937 1.00 3.35 N ATOM 0 H LYS A 49 12.659 -1.576 0.987 1.00 0.81 H new ATOM 0 HA LYS A 49 14.566 0.476 0.939 1.00 0.92 H new ATOM 0 HB2 LYS A 49 14.840 -1.642 2.141 1.00 0.90 H new ATOM 0 HB3 LYS A 49 14.863 -2.529 0.629 1.00 0.90 H new ATOM 0 HG2 LYS A 49 16.942 -1.368 -0.040 1.00 1.34 H new ATOM 0 HG3 LYS A 49 16.911 -0.431 1.440 1.00 1.34 H new ATOM 0 HD2 LYS A 49 17.088 -3.470 1.310 1.00 2.07 H new ATOM 0 HD3 LYS A 49 18.453 -2.398 1.554 1.00 2.07 H new ATOM 0 HE2 LYS A 49 17.362 -1.514 3.627 1.00 2.67 H new ATOM 0 HE3 LYS A 49 16.036 -2.635 3.391 1.00 2.67 H new ATOM 0 HZ1 LYS A 49 17.650 -3.504 4.953 1.00 3.35 H new ATOM 0 HZ2 LYS A 49 17.602 -4.481 3.566 1.00 3.35 H new ATOM 0 HZ3 LYS A 49 18.887 -3.395 3.795 1.00 3.35 H new ATOM 769 N ASP A 50 14.007 -1.041 -1.893 1.00 0.91 N ATOM 770 CA ASP A 50 14.251 -1.013 -3.323 1.00 1.00 C ATOM 771 C ASP A 50 13.401 0.071 -3.987 1.00 1.12 C ATOM 772 O ASP A 50 13.660 0.467 -5.124 1.00 1.28 O ATOM 773 CB ASP A 50 13.943 -2.381 -3.936 1.00 0.94 C ATOM 774 CG ASP A 50 14.578 -2.560 -5.301 1.00 1.38 C ATOM 775 OD1 ASP A 50 15.737 -3.021 -5.360 1.00 2.00 O ATOM 776 OD2 ASP A 50 13.917 -2.238 -6.311 1.00 1.45 O ATOM 0 H ASP A 50 13.234 -1.644 -1.611 1.00 0.91 H new ATOM 0 HA ASP A 50 15.302 -0.781 -3.494 1.00 1.00 H new ATOM 0 HB2 ASP A 50 14.300 -3.164 -3.267 1.00 0.94 H new ATOM 0 HB3 ASP A 50 12.863 -2.503 -4.022 1.00 0.94 H new ATOM 781 N TYR A 51 12.379 0.547 -3.268 1.00 1.07 N ATOM 782 CA TYR A 51 11.495 1.574 -3.782 1.00 1.22 C ATOM 783 C TYR A 51 12.132 2.942 -3.632 1.00 1.37 C ATOM 784 O TYR A 51 12.497 3.594 -4.610 1.00 1.51 O ATOM 785 CB TYR A 51 10.151 1.592 -3.057 1.00 1.20 C ATOM 786 CG TYR A 51 9.016 0.859 -3.767 1.00 1.26 C ATOM 787 CD1 TYR A 51 9.279 0.061 -4.880 1.00 1.68 C ATOM 788 CD2 TYR A 51 7.694 0.946 -3.330 1.00 1.11 C ATOM 789 CE1 TYR A 51 8.268 -0.623 -5.527 1.00 1.87 C ATOM 790 CE2 TYR A 51 6.680 0.265 -3.979 1.00 1.18 C ATOM 791 CZ TYR A 51 6.914 -0.443 -5.058 1.00 1.57 C ATOM 792 OH TYR A 51 5.966 -1.201 -5.718 1.00 1.77 O ATOM 0 H TYR A 51 12.151 0.230 -2.326 1.00 1.07 H new ATOM 0 HA TYR A 51 11.325 1.342 -4.833 1.00 1.22 H new ATOM 0 HB2 TYR A 51 10.284 1.151 -2.069 1.00 1.20 H new ATOM 0 HB3 TYR A 51 9.853 2.629 -2.906 1.00 1.20 H new ATOM 0 HD1 TYR A 51 10.293 -0.024 -5.243 1.00 1.68 H new ATOM 0 HD2 TYR A 51 7.458 1.556 -2.470 1.00 1.11 H new ATOM 0 HE1 TYR A 51 8.484 -1.275 -6.361 1.00 1.87 H new ATOM 0 HE2 TYR A 51 5.674 0.317 -3.589 1.00 1.18 H new ATOM 0 HH TYR A 51 6.375 -2.034 -6.033 1.00 1.77 H new ATOM 802 N GLU A 52 12.272 3.360 -2.376 1.00 1.35 N ATOM 803 CA GLU A 52 12.840 4.659 -2.061 1.00 1.51 C ATOM 804 C GLU A 52 14.361 4.590 -1.983 1.00 1.55 C ATOM 805 O GLU A 52 15.062 5.456 -2.508 1.00 1.70 O ATOM 806 CB GLU A 52 12.274 5.189 -0.738 1.00 1.52 C ATOM 807 CG GLU A 52 12.835 4.499 0.498 1.00 1.43 C ATOM 808 CD GLU A 52 12.342 5.120 1.790 1.00 1.44 C ATOM 809 OE1 GLU A 52 12.670 6.296 2.046 1.00 1.77 O ATOM 810 OE2 GLU A 52 11.628 4.428 2.546 1.00 1.20 O ATOM 0 H GLU A 52 11.997 2.812 -1.561 1.00 1.35 H new ATOM 0 HA GLU A 52 12.566 5.343 -2.864 1.00 1.51 H new ATOM 0 HB2 GLU A 52 12.479 6.257 -0.669 1.00 1.52 H new ATOM 0 HB3 GLU A 52 11.190 5.072 -0.746 1.00 1.52 H new ATOM 0 HG2 GLU A 52 12.558 3.445 0.478 1.00 1.43 H new ATOM 0 HG3 GLU A 52 13.924 4.543 0.471 1.00 1.43 H new ATOM 817 N ASP A 53 14.858 3.554 -1.322 1.00 1.43 N ATOM 818 CA ASP A 53 16.291 3.363 -1.154 1.00 1.48 C ATOM 819 C ASP A 53 16.899 2.602 -2.337 1.00 1.47 C ATOM 820 O ASP A 53 18.121 2.496 -2.447 1.00 1.59 O ATOM 821 CB ASP A 53 16.552 2.626 0.164 1.00 1.40 C ATOM 822 CG ASP A 53 17.986 2.146 0.306 1.00 1.76 C ATOM 823 OD1 ASP A 53 18.836 2.941 0.760 1.00 1.84 O ATOM 824 OD2 ASP A 53 18.256 0.975 -0.034 1.00 2.30 O ATOM 0 H ASP A 53 14.285 2.829 -0.891 1.00 1.43 H new ATOM 0 HA ASP A 53 16.773 4.340 -1.122 1.00 1.48 H new ATOM 0 HB2 ASP A 53 16.313 3.288 0.997 1.00 1.40 H new ATOM 0 HB3 ASP A 53 15.880 1.770 0.234 1.00 1.40 H new ATOM 829 N GLY A 54 16.052 2.076 -3.216 1.00 1.36 N ATOM 830 CA GLY A 54 16.548 1.347 -4.368 1.00 1.37 C ATOM 831 C GLY A 54 16.891 2.268 -5.522 1.00 1.49 C ATOM 832 O GLY A 54 17.827 2.007 -6.276 1.00 1.61 O ATOM 0 H GLY A 54 15.036 2.141 -3.152 1.00 1.36 H new ATOM 0 HA2 GLY A 54 17.433 0.779 -4.083 1.00 1.37 H new ATOM 0 HA3 GLY A 54 15.797 0.626 -4.691 1.00 1.37 H new