USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 254 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 18 LYS NZ :NH3+ 166:sc=-0.00329 (180deg=-0.123) USER MOD Set 2.1: A 6 ASN : amide:sc= 0.84 K(o=2,f=-4.6!) USER MOD Set 2.2: A 9 THR OG1 : rot -69:sc= 1.18 USER MOD Single : A 4 TYR OH : rot 103:sc= 0.138 USER MOD Single : A 13 GLN : amide:sc= -2.62! C(o=-2.6!,f=-11!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 2 -2.990 4.331 9.085 1.00 0.00 N ATOM 28 CA TRP A 2 -3.123 4.364 7.634 1.00 0.00 C ATOM 29 C TRP A 2 -1.999 3.570 6.975 1.00 0.00 C ATOM 30 O TRP A 2 -0.939 3.380 7.570 1.00 0.00 O ATOM 31 CB TRP A 2 -3.102 5.814 7.140 1.00 0.00 C ATOM 32 CG TRP A 2 -4.345 6.563 7.453 1.00 0.00 C ATOM 33 CD1 TRP A 2 -4.480 7.566 8.346 1.00 0.00 C ATOM 34 CD2 TRP A 2 -5.620 6.367 6.862 1.00 0.00 C ATOM 35 NE1 TRP A 2 -5.781 8.015 8.360 1.00 0.00 N ATOM 36 CE2 TRP A 2 -6.503 7.287 7.448 1.00 0.00 C ATOM 37 CE3 TRP A 2 -6.090 5.495 5.894 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -7.847 7.356 7.087 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -7.420 5.557 5.530 1.00 0.00 C ATOM 40 CH2 TRP A 2 -8.288 6.484 6.126 1.00 0.00 C ATOM 0 HA TRP A 2 -4.075 3.908 7.361 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.253 6.330 7.588 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.945 5.820 6.061 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.683 7.959 8.960 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.147 8.763 8.949 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.427 4.779 5.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.515 8.069 7.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.798 4.882 4.776 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.324 6.511 5.822 1.00 0.00 H new ATOM 51 N PHE A 3 -2.233 3.116 5.744 1.00 0.00 N ATOM 52 CA PHE A 3 -1.231 2.354 4.998 1.00 0.00 C ATOM 53 C PHE A 3 -1.713 2.021 3.611 1.00 0.00 C ATOM 54 O PHE A 3 -2.842 2.323 3.263 1.00 0.00 O ATOM 55 CB PHE A 3 -0.825 1.105 5.726 1.00 0.00 C ATOM 56 CG PHE A 3 -1.869 0.035 5.735 1.00 0.00 C ATOM 57 CD1 PHE A 3 -3.126 0.247 6.280 1.00 0.00 C ATOM 58 CD2 PHE A 3 -1.592 -1.180 5.145 1.00 0.00 C ATOM 59 CE1 PHE A 3 -4.088 -0.745 6.233 1.00 0.00 C ATOM 60 CE2 PHE A 3 -2.543 -2.178 5.101 1.00 0.00 C ATOM 61 CZ PHE A 3 -3.796 -1.959 5.644 1.00 0.00 C ATOM 0 H PHE A 3 -3.108 3.263 5.242 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.351 2.991 4.910 1.00 0.00 H new ATOM 0 HB2 PHE A 3 0.081 0.709 5.268 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.576 1.362 6.755 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.356 1.194 6.745 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -0.618 -1.352 4.712 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.066 -0.570 6.656 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.310 -3.128 4.644 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.545 -2.736 5.607 1.00 0.00 H new ATOM 71 N TYR A 4 -0.800 1.502 2.796 1.00 0.00 N ATOM 72 CA TYR A 4 -1.060 1.259 1.412 1.00 0.00 C ATOM 73 C TYR A 4 -1.198 -0.220 1.073 1.00 0.00 C ATOM 74 O TYR A 4 -0.495 -1.067 1.627 1.00 0.00 O ATOM 75 CB TYR A 4 0.097 1.901 0.641 1.00 0.00 C ATOM 76 CG TYR A 4 0.829 3.038 1.353 1.00 0.00 C ATOM 77 CD1 TYR A 4 0.277 3.747 2.429 1.00 0.00 C ATOM 78 CD2 TYR A 4 2.093 3.399 0.932 1.00 0.00 C ATOM 79 CE1 TYR A 4 0.950 4.750 3.047 1.00 0.00 C ATOM 80 CE2 TYR A 4 2.782 4.419 1.551 1.00 0.00 C ATOM 81 CZ TYR A 4 2.209 5.095 2.611 1.00 0.00 C ATOM 82 OH TYR A 4 2.896 6.114 3.231 1.00 0.00 O ATOM 0 H TYR A 4 0.140 1.243 3.094 1.00 0.00 H new ATOM 0 HA TYR A 4 -2.022 1.692 1.137 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.822 1.124 0.400 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.290 2.281 -0.305 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.712 3.487 2.776 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.549 2.874 0.105 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.500 5.275 3.877 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.770 4.690 1.208 1.00 0.00 H new ATOM 0 HH TYR A 4 3.583 5.735 3.818 1.00 0.00 H new ATOM 92 N PHE A 5 -2.124 -0.515 0.154 1.00 0.00 N ATOM 93 CA PHE A 5 -2.380 -1.882 -0.272 1.00 0.00 C ATOM 94 C PHE A 5 -2.311 -2.037 -1.776 1.00 0.00 C ATOM 95 O PHE A 5 -3.013 -1.344 -2.505 1.00 0.00 O ATOM 96 CB PHE A 5 -3.763 -2.322 0.166 1.00 0.00 C ATOM 97 CG PHE A 5 -4.028 -3.772 -0.137 1.00 0.00 C ATOM 98 CD1 PHE A 5 -3.188 -4.768 0.338 1.00 0.00 C ATOM 99 CD2 PHE A 5 -5.101 -4.135 -0.936 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.421 -6.088 0.027 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.331 -5.452 -1.252 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.492 -6.427 -0.770 1.00 0.00 C ATOM 0 H PHE A 5 -2.708 0.183 -0.307 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.606 -2.495 0.190 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.873 -2.152 1.237 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.512 -1.707 -0.333 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.343 -4.505 0.958 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.765 -3.372 -1.315 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.765 -6.857 0.407 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.169 -5.720 -1.878 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.673 -7.463 -1.017 1.00 0.00 H new ATOM 112 N ASN A 6 -1.519 -2.992 -2.237 1.00 0.00 N ATOM 113 CA ASN A 6 -1.429 -3.255 -3.651 1.00 0.00 C ATOM 114 C ASN A 6 -2.266 -4.488 -3.974 1.00 0.00 C ATOM 115 O ASN A 6 -1.987 -5.582 -3.491 1.00 0.00 O ATOM 116 CB ASN A 6 0.033 -3.457 -4.075 1.00 0.00 C ATOM 117 CG ASN A 6 0.132 -3.756 -5.564 1.00 0.00 C ATOM 118 OD1 ASN A 6 0.671 -4.781 -5.969 1.00 0.00 O ATOM 119 ND2 ASN A 6 -0.397 -2.842 -6.391 1.00 0.00 N ATOM 0 H ASN A 6 -0.936 -3.590 -1.652 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.813 -2.400 -4.208 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.610 -2.563 -3.841 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.471 -4.277 -3.506 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.360 -2.985 -7.400 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.836 -2.004 -6.011 1.00 0.00 H new ATOM 126 N ARG A 7 -3.311 -4.285 -4.765 1.00 0.00 N ATOM 127 CA ARG A 7 -4.230 -5.360 -5.137 1.00 0.00 C ATOM 128 C ARG A 7 -3.644 -6.301 -6.192 1.00 0.00 C ATOM 129 O ARG A 7 -4.092 -7.441 -6.331 1.00 0.00 O ATOM 130 CB ARG A 7 -5.528 -4.756 -5.649 1.00 0.00 C ATOM 131 CG ARG A 7 -5.472 -4.370 -7.106 1.00 0.00 C ATOM 132 CD ARG A 7 -6.863 -4.184 -7.712 1.00 0.00 C ATOM 133 NE ARG A 7 -6.787 -3.853 -9.152 1.00 0.00 N ATOM 134 CZ ARG A 7 -7.818 -3.384 -9.862 1.00 0.00 C ATOM 135 NH1 ARG A 7 -9.004 -3.192 -9.289 1.00 0.00 N ATOM 136 NH2 ARG A 7 -7.661 -3.108 -11.152 1.00 0.00 N ATOM 0 H ARG A 7 -3.547 -3.378 -5.166 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.412 -5.958 -4.244 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.337 -5.471 -5.501 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.769 -3.874 -5.056 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.905 -3.445 -7.213 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.936 -5.139 -7.663 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.445 -5.096 -7.577 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.389 -3.390 -7.182 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.897 -3.991 -9.631 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.132 -3.403 -8.299 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.784 -2.834 -9.840 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.756 -3.254 -11.598 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.446 -2.750 -11.696 1.00 0.00 H new ATOM 150 N ILE A 8 -2.657 -5.815 -6.940 1.00 0.00 N ATOM 151 CA ILE A 8 -2.028 -6.612 -7.995 1.00 0.00 C ATOM 152 C ILE A 8 -1.138 -7.707 -7.399 1.00 0.00 C ATOM 153 O ILE A 8 -1.240 -8.873 -7.785 1.00 0.00 O ATOM 154 CB ILE A 8 -1.187 -5.720 -8.961 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.062 -4.689 -9.726 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.377 -6.578 -9.931 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.423 -5.077 -11.152 1.00 0.00 C ATOM 0 H ILE A 8 -2.274 -4.875 -6.837 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.831 -7.078 -8.566 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.493 -5.150 -8.344 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.983 -4.531 -9.165 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.535 -3.735 -9.748 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.200 -5.932 -10.593 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.301 -7.221 -9.369 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.053 -7.194 -10.524 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.034 -4.293 -11.599 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.512 -5.204 -11.736 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.982 -6.013 -11.144 1.00 0.00 H new ATOM 169 N THR A 9 -0.271 -7.329 -6.461 1.00 0.00 N ATOM 170 CA THR A 9 0.635 -8.284 -5.816 1.00 0.00 C ATOM 171 C THR A 9 0.119 -8.725 -4.450 1.00 0.00 C ATOM 172 O THR A 9 0.501 -9.776 -3.933 1.00 0.00 O ATOM 173 CB THR A 9 2.027 -7.676 -5.683 1.00 0.00 C ATOM 174 OG1 THR A 9 2.062 -6.669 -4.683 1.00 0.00 O ATOM 175 CG2 THR A 9 2.500 -7.064 -6.976 1.00 0.00 C ATOM 0 H THR A 9 -0.175 -6.369 -6.129 1.00 0.00 H new ATOM 0 HA THR A 9 0.686 -9.171 -6.448 1.00 0.00 H new ATOM 0 HB THR A 9 2.686 -8.499 -5.406 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.541 -5.894 -4.981 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.496 -6.643 -6.836 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.536 -7.831 -7.750 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.811 -6.275 -7.279 1.00 0.00 H new ATOM 183 N GLY A 10 -0.747 -7.905 -3.887 1.00 0.00 N ATOM 184 CA GLY A 10 -1.334 -8.176 -2.589 1.00 0.00 C ATOM 185 C GLY A 10 -0.423 -7.795 -1.426 1.00 0.00 C ATOM 186 O GLY A 10 -0.634 -8.251 -0.302 1.00 0.00 O ATOM 0 H GLY A 10 -1.063 -7.035 -4.315 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.273 -7.629 -2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.575 -9.237 -2.521 1.00 0.00 H new ATOM 190 N LYS A 11 0.588 -6.953 -1.689 1.00 0.00 N ATOM 191 CA LYS A 11 1.515 -6.509 -0.670 1.00 0.00 C ATOM 192 C LYS A 11 0.972 -5.253 0.008 1.00 0.00 C ATOM 193 O LYS A 11 -0.026 -4.685 -0.440 1.00 0.00 O ATOM 194 CB LYS A 11 2.874 -6.294 -1.322 1.00 0.00 C ATOM 195 CG LYS A 11 3.539 -7.583 -1.782 1.00 0.00 C ATOM 196 CD LYS A 11 4.135 -8.380 -0.628 1.00 0.00 C ATOM 197 CE LYS A 11 4.836 -7.487 0.387 1.00 0.00 C ATOM 198 NZ LYS A 11 5.906 -8.214 1.125 1.00 0.00 N ATOM 0 H LYS A 11 0.775 -6.569 -2.615 1.00 0.00 H new ATOM 0 HA LYS A 11 1.633 -7.257 0.114 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.756 -5.630 -2.178 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.531 -5.788 -0.615 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.807 -8.199 -2.304 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.325 -7.346 -2.499 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.345 -8.942 -0.130 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.845 -9.108 -1.020 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.268 -6.627 -0.124 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.104 -7.101 1.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.357 -7.570 1.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.490 -9.020 1.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.618 -8.561 0.451 1.00 0.00 H new ATOM 212 N ARG A 12 1.567 -4.873 1.138 1.00 0.00 N ATOM 213 CA ARG A 12 1.066 -3.763 1.908 1.00 0.00 C ATOM 214 C ARG A 12 2.033 -3.291 3.010 1.00 0.00 C ATOM 215 O ARG A 12 2.673 -4.109 3.675 1.00 0.00 O ATOM 216 CB ARG A 12 -0.204 -4.264 2.585 1.00 0.00 C ATOM 217 CG ARG A 12 0.039 -5.362 3.622 1.00 0.00 C ATOM 218 CD ARG A 12 0.254 -6.741 2.997 1.00 0.00 C ATOM 219 NE ARG A 12 -0.976 -7.305 2.386 1.00 0.00 N ATOM 220 CZ ARG A 12 -1.395 -8.562 2.586 1.00 0.00 C ATOM 221 NH1 ARG A 12 -0.684 -9.408 3.330 1.00 0.00 N ATOM 222 NH2 ARG A 12 -2.527 -8.981 2.030 1.00 0.00 N ATOM 0 H ARG A 12 2.394 -5.324 1.530 1.00 0.00 H new ATOM 0 HA ARG A 12 0.914 -2.916 1.240 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.702 -3.424 3.069 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.886 -4.642 1.823 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.912 -5.101 4.221 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.812 -5.406 4.301 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.031 -6.670 2.235 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.619 -7.426 3.762 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.533 -6.702 1.780 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.191 -9.102 3.756 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.015 -10.362 3.474 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.077 -8.346 1.451 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.846 -9.938 2.182 1.00 0.00 H new ATOM 236 N GLN A 13 2.106 -1.969 3.226 1.00 0.00 N ATOM 237 CA GLN A 13 2.935 -1.396 4.261 1.00 0.00 C ATOM 238 C GLN A 13 2.721 0.099 4.394 1.00 0.00 C ATOM 239 O GLN A 13 1.904 0.709 3.700 1.00 0.00 O ATOM 240 CB GLN A 13 4.401 -1.638 4.004 1.00 0.00 C ATOM 241 CG GLN A 13 4.785 -1.924 2.595 1.00 0.00 C ATOM 242 CD GLN A 13 4.765 -0.648 1.757 1.00 0.00 C ATOM 243 OE1 GLN A 13 4.127 0.329 2.135 1.00 0.00 O ATOM 244 NE2 GLN A 13 5.432 -0.622 0.615 1.00 0.00 N ATOM 0 H GLN A 13 1.587 -1.280 2.681 1.00 0.00 H new ATOM 0 HA GLN A 13 2.638 -1.892 5.185 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.956 -0.762 4.339 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.723 -2.475 4.623 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.781 -2.367 2.568 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.099 -2.656 2.168 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.958 -1.442 0.313 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.420 0.218 0.036 1.00 0.00 H new ATOM 253 N PHE A 14 3.515 0.666 5.279 1.00 0.00 N ATOM 254 CA PHE A 14 3.517 2.097 5.537 1.00 0.00 C ATOM 255 C PHE A 14 4.602 2.778 4.708 1.00 0.00 C ATOM 256 O PHE A 14 4.665 4.007 4.638 1.00 0.00 O ATOM 257 CB PHE A 14 3.791 2.367 7.022 1.00 0.00 C ATOM 258 CG PHE A 14 3.205 3.654 7.517 1.00 0.00 C ATOM 259 CD1 PHE A 14 1.870 3.934 7.320 1.00 0.00 C ATOM 260 CD2 PHE A 14 3.992 4.583 8.174 1.00 0.00 C ATOM 261 CE1 PHE A 14 1.324 5.118 7.768 1.00 0.00 C ATOM 262 CE2 PHE A 14 3.455 5.768 8.625 1.00 0.00 C ATOM 263 CZ PHE A 14 2.119 6.035 8.420 1.00 0.00 C ATOM 0 H PHE A 14 4.184 0.145 5.846 1.00 0.00 H new ATOM 0 HA PHE A 14 2.539 2.495 5.265 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.389 1.544 7.612 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.868 2.381 7.187 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.244 3.218 6.809 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.040 4.376 8.335 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.276 5.326 7.608 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.079 6.485 9.137 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.695 6.964 8.771 1.00 0.00 H new ATOM 273 N GLU A 15 5.461 1.967 4.089 1.00 0.00 N ATOM 274 CA GLU A 15 6.543 2.460 3.281 1.00 0.00 C ATOM 275 C GLU A 15 6.087 2.839 1.910 1.00 0.00 C ATOM 276 O GLU A 15 4.920 2.714 1.544 1.00 0.00 O ATOM 277 CB GLU A 15 7.591 1.373 3.136 1.00 0.00 C ATOM 278 CG GLU A 15 8.998 1.840 3.399 1.00 0.00 C ATOM 279 CD GLU A 15 9.904 1.721 2.187 1.00 0.00 C ATOM 280 OE1 GLU A 15 10.327 0.589 1.870 1.00 0.00 O ATOM 281 OE2 GLU A 15 10.190 2.760 1.556 1.00 0.00 O ATOM 0 H GLU A 15 5.414 0.950 4.143 1.00 0.00 H new ATOM 0 HA GLU A 15 6.946 3.344 3.776 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.354 0.560 3.823 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.538 0.963 2.127 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.974 2.880 3.726 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.420 1.258 4.218 1.00 0.00 H new ATOM 288 N ARG A 16 7.068 3.221 1.143 1.00 0.00 N ATOM 289 CA ARG A 16 6.886 3.545 -0.240 1.00 0.00 C ATOM 290 C ARG A 16 6.251 2.322 -0.874 1.00 0.00 C ATOM 291 O ARG A 16 6.541 1.214 -0.446 1.00 0.00 O ATOM 292 CB ARG A 16 8.249 3.857 -0.832 1.00 0.00 C ATOM 293 CG ARG A 16 8.239 3.996 -2.330 1.00 0.00 C ATOM 294 CD ARG A 16 9.643 4.150 -2.897 1.00 0.00 C ATOM 295 NE ARG A 16 10.533 3.065 -2.476 1.00 0.00 N ATOM 296 CZ ARG A 16 11.406 3.152 -1.466 1.00 0.00 C ATOM 297 NH1 ARG A 16 11.518 4.274 -0.756 1.00 0.00 N ATOM 298 NH2 ARG A 16 12.171 2.109 -1.162 1.00 0.00 N ATOM 0 H ARG A 16 8.030 3.317 1.467 1.00 0.00 H new ATOM 0 HA ARG A 16 6.249 4.414 -0.406 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.623 4.781 -0.392 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.946 3.067 -0.554 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.763 3.121 -2.772 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.638 4.861 -2.610 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.593 4.174 -3.986 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.060 5.105 -2.576 1.00 0.00 H new ATOM 0 HE ARG A 16 10.484 2.184 -2.987 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.934 5.080 -0.980 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.188 4.327 0.012 1.00 0.00 H new ATOM 0 HH21 ARG A 16 12.092 1.245 -1.698 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.838 2.172 -0.392 1.00 0.00 H new ATOM 312 N PRO A 17 5.374 2.476 -1.872 1.00 0.00 N ATOM 313 CA PRO A 17 4.696 1.348 -2.489 1.00 0.00 C ATOM 314 C PRO A 17 5.652 0.209 -2.730 1.00 0.00 C ATOM 315 O PRO A 17 6.755 0.433 -3.230 1.00 0.00 O ATOM 316 CB PRO A 17 4.138 1.919 -3.803 1.00 0.00 C ATOM 317 CG PRO A 17 4.662 3.314 -3.880 1.00 0.00 C ATOM 318 CD PRO A 17 4.968 3.725 -2.480 1.00 0.00 C ATOM 0 HA PRO A 17 3.909 0.931 -1.860 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.465 1.328 -4.659 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.048 1.908 -3.805 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.556 3.360 -4.503 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.926 3.981 -4.329 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.760 4.473 -2.440 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.098 4.155 -1.983 1.00 0.00 H new ATOM 326 N LYS A 18 5.233 -1.003 -2.359 1.00 0.00 N ATOM 327 CA LYS A 18 6.064 -2.205 -2.551 1.00 0.00 C ATOM 328 C LYS A 18 6.216 -2.448 -4.052 1.00 0.00 C ATOM 329 O LYS A 18 5.820 -3.482 -4.595 1.00 0.00 O ATOM 330 CB LYS A 18 5.475 -3.459 -1.854 1.00 0.00 C ATOM 331 CG LYS A 18 6.496 -4.292 -1.091 1.00 0.00 C ATOM 332 CD LYS A 18 7.861 -4.292 -1.766 1.00 0.00 C ATOM 333 CE LYS A 18 8.780 -5.346 -1.167 1.00 0.00 C ATOM 334 NZ LYS A 18 8.371 -6.728 -1.549 1.00 0.00 N ATOM 0 H LYS A 18 4.328 -1.183 -1.925 1.00 0.00 H new ATOM 0 HA LYS A 18 7.035 -2.030 -2.088 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.693 -3.142 -1.163 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.000 -4.088 -2.606 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.594 -3.903 -0.077 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.135 -5.317 -1.006 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.740 -4.478 -2.833 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.319 -3.308 -1.663 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.802 -5.166 -1.499 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.777 -5.254 -0.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.140 -7.392 -1.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.518 -6.997 -1.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.169 -6.761 -2.569 1.00 0.00 H new ATOM 348 N GLY A 19 6.782 -1.441 -4.695 1.00 0.00 N ATOM 349 CA GLY A 19 7.002 -1.441 -6.120 1.00 0.00 C ATOM 350 C GLY A 19 6.712 -0.093 -6.803 1.00 0.00 C ATOM 351 O GLY A 19 6.927 0.009 -8.012 1.00 0.00 O ATOM 0 H GLY A 19 7.104 -0.592 -4.230 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.037 -1.720 -6.316 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.374 -2.208 -6.573 1.00 0.00 H new ATOM 355 N LEU A 20 6.234 0.955 -6.068 1.00 0.00 N ATOM 356 CA LEU A 20 5.950 2.254 -6.713 1.00 0.00 C ATOM 357 C LEU A 20 5.089 2.041 -7.959 1.00 0.00 C ATOM 358 O LEU A 20 5.485 2.356 -9.084 1.00 0.00 O ATOM 359 CB LEU A 20 7.277 2.931 -7.072 1.00 0.00 C ATOM 360 CG LEU A 20 7.642 4.246 -6.348 1.00 0.00 C ATOM 361 CD1 LEU A 20 9.125 4.535 -6.523 1.00 0.00 C ATOM 362 CD2 LEU A 20 6.816 5.417 -6.877 1.00 0.00 C ATOM 0 H LEU A 20 6.046 0.921 -5.066 1.00 0.00 H new ATOM 0 HA LEU A 20 5.397 2.898 -6.029 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.078 2.215 -6.887 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.270 3.131 -8.143 1.00 0.00 H new ATOM 0 HG LEU A 20 7.416 4.126 -5.288 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.378 5.463 -6.011 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.708 3.717 -6.100 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.354 4.632 -7.584 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.096 6.328 -6.348 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.005 5.544 -7.943 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.757 5.216 -6.718 1.00 0.00 H new ATOM 374 N VAL A 21 3.927 1.450 -7.729 1.00 0.00 N ATOM 375 CA VAL A 21 2.988 1.110 -8.799 1.00 0.00 C ATOM 376 C VAL A 21 1.563 1.571 -8.578 1.00 0.00 C ATOM 377 O VAL A 21 1.235 2.351 -7.679 1.00 0.00 O ATOM 378 CB VAL A 21 2.992 -0.422 -9.106 1.00 0.00 C ATOM 379 CG1 VAL A 21 2.886 -0.696 -10.605 1.00 0.00 C ATOM 380 CG2 VAL A 21 4.237 -1.034 -8.598 1.00 0.00 C ATOM 0 H VAL A 21 3.604 1.190 -6.797 1.00 0.00 H new ATOM 0 HA VAL A 21 3.362 1.669 -9.657 1.00 0.00 H new ATOM 0 HB VAL A 21 2.125 -0.857 -8.610 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.892 -1.772 -10.780 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.958 -0.271 -10.988 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.732 -0.240 -11.119 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.233 -2.102 -8.816 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.095 -0.568 -9.083 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.303 -0.884 -7.520 1.00 0.00 H new ATOM 390 N LYS A 22 0.744 1.026 -9.443 1.00 0.00 N ATOM 391 CA LYS A 22 -0.695 1.222 -9.459 1.00 0.00 C ATOM 392 C LYS A 22 -1.314 0.028 -8.733 1.00 0.00 C ATOM 393 O LYS A 22 -0.585 -0.873 -8.311 1.00 0.00 O ATOM 394 CB LYS A 22 -1.227 1.316 -10.894 1.00 0.00 C ATOM 395 CG LYS A 22 -1.018 2.679 -11.543 1.00 0.00 C ATOM 396 CD LYS A 22 -1.723 3.787 -10.772 1.00 0.00 C ATOM 397 CE LYS A 22 -3.234 3.721 -10.946 1.00 0.00 C ATOM 398 NZ LYS A 22 -3.952 3.855 -9.647 1.00 0.00 N ATOM 0 H LYS A 22 1.069 0.408 -10.187 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.957 2.158 -8.966 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.737 0.556 -11.503 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.292 1.085 -10.892 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.049 2.896 -11.597 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -1.391 2.655 -12.567 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.475 3.708 -9.714 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.359 4.756 -11.114 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.556 4.513 -11.622 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.504 2.774 -11.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.978 3.805 -9.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.665 3.084 -9.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.715 4.770 -9.212 1.00 0.00 H new ATOM 412 N GLY A 23 -2.625 0.027 -8.527 1.00 0.00 N ATOM 413 CA GLY A 23 -3.227 -1.091 -7.763 1.00 0.00 C ATOM 414 C GLY A 23 -3.243 -0.753 -6.279 1.00 0.00 C ATOM 415 O GLY A 23 -4.151 -1.134 -5.539 1.00 0.00 O ATOM 0 H GLY A 23 -3.275 0.742 -8.853 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.242 -1.278 -8.114 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.658 -2.006 -7.931 1.00 0.00 H new ATOM 419 N TRP A 24 -2.205 -0.015 -5.876 1.00 0.00 N ATOM 420 CA TRP A 24 -1.983 0.451 -4.530 1.00 0.00 C ATOM 421 C TRP A 24 -3.136 1.332 -4.033 1.00 0.00 C ATOM 422 O TRP A 24 -3.611 2.200 -4.768 1.00 0.00 O ATOM 423 CB TRP A 24 -0.675 1.242 -4.575 1.00 0.00 C ATOM 424 CG TRP A 24 0.524 0.369 -4.734 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.324 0.226 -5.834 1.00 0.00 C ATOM 426 CD2 TRP A 24 1.035 -0.523 -3.759 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.321 -0.656 -5.573 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.165 -1.142 -4.316 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.655 -0.854 -2.462 1.00 0.00 C ATOM 430 CZ2 TRP A 24 2.915 -2.072 -3.625 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.401 -1.789 -1.783 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.512 -2.385 -2.364 1.00 0.00 C ATOM 0 H TRP A 24 -1.470 0.280 -6.519 1.00 0.00 H new ATOM 0 HA TRP A 24 -1.928 -0.386 -3.834 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.714 1.952 -5.401 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.576 1.824 -3.659 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.183 0.740 -6.773 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.068 -0.913 -6.218 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.203 -0.389 -2.000 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.786 -2.532 -4.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.117 -2.065 -0.778 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.071 -3.117 -1.800 1.00 0.00 H new ATOM 443 N GLU A 25 -3.582 1.120 -2.783 1.00 0.00 N ATOM 444 CA GLU A 25 -4.674 1.923 -2.227 1.00 0.00 C ATOM 445 C GLU A 25 -4.523 2.062 -0.719 1.00 0.00 C ATOM 446 O GLU A 25 -4.618 1.073 0.012 1.00 0.00 O ATOM 447 CB GLU A 25 -6.044 1.308 -2.564 1.00 0.00 C ATOM 448 CG GLU A 25 -6.669 1.867 -3.835 1.00 0.00 C ATOM 449 CD GLU A 25 -6.692 0.860 -4.973 1.00 0.00 C ATOM 450 OE1 GLU A 25 -7.395 -0.165 -4.846 1.00 0.00 O ATOM 451 OE2 GLU A 25 -6.009 1.100 -5.991 1.00 0.00 O ATOM 0 H GLU A 25 -3.208 0.411 -2.151 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.621 2.913 -2.681 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.932 0.229 -2.669 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.724 1.479 -1.730 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.688 2.190 -3.621 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.114 2.751 -4.149 1.00 0.00 H new ATOM 458 N LYS A 26 -4.281 3.290 -0.251 1.00 0.00 N ATOM 459 CA LYS A 26 -4.113 3.520 1.183 1.00 0.00 C ATOM 460 C LYS A 26 -5.451 3.285 1.899 1.00 0.00 C ATOM 461 O LYS A 26 -6.464 3.900 1.559 1.00 0.00 O ATOM 462 CB LYS A 26 -3.560 4.969 1.487 1.00 0.00 C ATOM 463 CG LYS A 26 -3.712 5.436 2.942 1.00 0.00 C ATOM 464 CD LYS A 26 -3.088 6.808 3.147 1.00 0.00 C ATOM 465 CE LYS A 26 -1.600 6.698 3.481 1.00 0.00 C ATOM 466 NZ LYS A 26 -1.002 8.026 3.793 1.00 0.00 N ATOM 0 H LYS A 26 -4.199 4.124 -0.832 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.372 2.814 1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.503 5.000 1.221 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.073 5.679 0.839 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.769 5.471 3.207 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.240 4.715 3.609 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.217 7.407 2.245 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.606 7.329 3.952 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.467 6.031 4.333 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.071 6.250 2.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.007 7.909 4.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.106 8.655 2.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.490 8.443 4.612 1.00 0.00 H new ATOM 480 N ARG A 27 -5.442 2.376 2.880 1.00 0.00 N ATOM 481 CA ARG A 27 -6.643 2.033 3.635 1.00 0.00 C ATOM 482 C ARG A 27 -6.426 2.237 5.129 1.00 0.00 C ATOM 483 O ARG A 27 -5.321 2.535 5.588 1.00 0.00 O ATOM 484 CB ARG A 27 -7.034 0.562 3.360 1.00 0.00 C ATOM 485 CG ARG A 27 -8.523 0.270 3.133 1.00 0.00 C ATOM 486 CD ARG A 27 -9.461 1.414 3.511 1.00 0.00 C ATOM 487 NE ARG A 27 -10.554 1.563 2.550 1.00 0.00 N ATOM 488 CZ ARG A 27 -10.423 2.123 1.342 1.00 0.00 C ATOM 489 NH1 ARG A 27 -9.246 2.598 0.938 1.00 0.00 N ATOM 490 NH2 ARG A 27 -11.475 2.208 0.535 1.00 0.00 N ATOM 0 H ARG A 27 -4.608 1.864 3.168 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.449 2.692 3.312 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.484 0.223 2.482 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.694 -0.042 4.201 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.675 0.025 2.082 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.798 -0.613 3.709 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.873 1.233 4.504 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.896 2.344 3.565 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.475 1.218 2.818 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.434 2.537 1.552 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.157 3.023 0.015 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.380 1.847 0.837 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.378 2.634 -0.386 1.00 0.00 H new ATOM 504 N TRP A 28 -7.504 2.063 5.867 1.00 0.00 N ATOM 505 CA TRP A 28 -7.504 2.210 7.322 1.00 0.00 C ATOM 506 C TRP A 28 -7.114 0.898 8.008 1.00 0.00 C ATOM 507 O TRP A 28 -7.358 -0.188 7.478 1.00 0.00 O ATOM 508 CB TRP A 28 -8.893 2.651 7.801 1.00 0.00 C ATOM 509 CG TRP A 28 -8.938 3.102 9.228 1.00 0.00 C ATOM 510 CD1 TRP A 28 -9.871 2.747 10.150 1.00 0.00 C ATOM 511 CD2 TRP A 28 -8.033 3.994 9.894 1.00 0.00 C ATOM 512 NE1 TRP A 28 -9.607 3.349 11.350 1.00 0.00 N ATOM 513 CE2 TRP A 28 -8.483 4.122 11.222 1.00 0.00 C ATOM 514 CE3 TRP A 28 -6.888 4.691 9.502 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -7.829 4.919 12.157 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -6.241 5.483 10.431 1.00 0.00 C ATOM 517 CH2 TRP A 28 -6.712 5.591 11.745 1.00 0.00 C ATOM 0 H TRP A 28 -8.414 1.814 5.479 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.767 2.968 7.588 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.243 3.463 7.164 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.589 1.822 7.672 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -10.703 2.084 9.962 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -10.158 3.240 12.202 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.515 4.612 8.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.191 5.004 13.171 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.356 6.029 10.138 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.182 6.218 12.447 1.00 0.00 H new ATOM 528 N ASP A 29 -6.516 1.013 9.193 1.00 0.00 N ATOM 529 CA ASP A 29 -6.097 -0.155 9.968 1.00 0.00 C ATOM 530 C ASP A 29 -6.734 -0.145 11.357 1.00 0.00 C ATOM 531 O ASP A 29 -6.821 0.944 11.965 1.00 0.00 O ATOM 532 CB ASP A 29 -4.568 -0.205 10.094 1.00 0.00 C ATOM 533 CG ASP A 29 -4.061 -1.593 10.432 1.00 0.00 C ATOM 534 OD1 ASP A 29 -3.969 -1.915 11.636 1.00 0.00 O ATOM 535 OD2 ASP A 29 -3.758 -2.359 9.493 1.00 0.00 O ATOM 536 OXT ASP A 29 -7.141 -1.229 11.825 1.00 0.00 O ATOM 0 H ASP A 29 -6.310 1.907 9.639 1.00 0.00 H new ATOM 0 HA ASP A 29 -6.434 -1.045 9.437 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.118 0.125 9.158 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.247 0.494 10.866 1.00 0.00 H new