USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 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 6 ASN : amide:sc= 0.523 K(o=1.7,f=-3!) USER MOD Set 1.2: A 9 THR OG1 : rot -60:sc= 1.17 USER MOD Single : A 4 TYR OH : rot 107:sc= 1.03 USER MOD Single : A 11 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00558) USER MOD Single : A 13 GLN :FLIP amide:sc= -2.34! C(o=-4.2!,f=-2.3!) USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= -1.05 (180deg=-1.19) 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 -2.808 4.048 9.254 1.00 0.00 N ATOM 28 CA TRP A 2 -3.055 4.140 7.821 1.00 0.00 C ATOM 29 C TRP A 2 -1.992 3.360 7.056 1.00 0.00 C ATOM 30 O TRP A 2 -0.887 3.160 7.555 1.00 0.00 O ATOM 31 CB TRP A 2 -3.029 5.603 7.386 1.00 0.00 C ATOM 32 CG TRP A 2 -4.249 6.366 7.755 1.00 0.00 C ATOM 33 CD1 TRP A 2 -4.337 7.349 8.678 1.00 0.00 C ATOM 34 CD2 TRP A 2 -5.546 6.214 7.197 1.00 0.00 C ATOM 35 NE1 TRP A 2 -5.627 7.823 8.744 1.00 0.00 N ATOM 36 CE2 TRP A 2 -6.391 7.135 7.836 1.00 0.00 C ATOM 37 CE3 TRP A 2 -6.064 5.380 6.221 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -7.743 7.243 7.520 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -7.405 5.481 5.901 1.00 0.00 C ATOM 40 CH2 TRP A 2 -8.233 6.408 6.550 1.00 0.00 C ATOM 0 HA TRP A 2 -4.035 3.715 7.603 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.161 6.088 7.832 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.899 5.647 6.305 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -3.514 7.710 9.277 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.959 8.562 9.364 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.432 4.663 5.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.381 7.957 8.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.821 4.837 5.140 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.277 6.465 6.280 1.00 0.00 H new ATOM 51 N PHE A 3 -2.316 2.938 5.839 1.00 0.00 N ATOM 52 CA PHE A 3 -1.359 2.195 5.019 1.00 0.00 C ATOM 53 C PHE A 3 -1.891 1.899 3.647 1.00 0.00 C ATOM 54 O PHE A 3 -3.050 2.150 3.354 1.00 0.00 O ATOM 55 CB PHE A 3 -0.917 0.924 5.690 1.00 0.00 C ATOM 56 CG PHE A 3 -1.952 -0.158 5.712 1.00 0.00 C ATOM 57 CD1 PHE A 3 -3.193 0.038 6.295 1.00 0.00 C ATOM 58 CD2 PHE A 3 -1.681 -1.370 5.107 1.00 0.00 C ATOM 59 CE1 PHE A 3 -4.146 -0.964 6.278 1.00 0.00 C ATOM 60 CE2 PHE A 3 -2.629 -2.373 5.081 1.00 0.00 C ATOM 61 CZ PHE A 3 -3.864 -2.170 5.667 1.00 0.00 C ATOM 0 H PHE A 3 -3.223 3.094 5.400 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.491 2.844 4.906 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.029 0.549 5.182 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.625 1.152 6.715 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.419 0.983 6.767 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -0.717 -1.535 4.649 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.108 -0.804 6.741 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.406 -3.315 4.603 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.607 -2.953 5.647 1.00 0.00 H new ATOM 71 N TYR A 4 -0.979 1.465 2.789 1.00 0.00 N ATOM 72 CA TYR A 4 -1.256 1.253 1.411 1.00 0.00 C ATOM 73 C TYR A 4 -1.326 -0.226 1.048 1.00 0.00 C ATOM 74 O TYR A 4 -0.553 -1.043 1.550 1.00 0.00 O ATOM 75 CB TYR A 4 -0.156 1.989 0.646 1.00 0.00 C ATOM 76 CG TYR A 4 0.543 3.123 1.408 1.00 0.00 C ATOM 77 CD1 TYR A 4 -0.030 3.774 2.513 1.00 0.00 C ATOM 78 CD2 TYR A 4 1.794 3.541 1.005 1.00 0.00 C ATOM 79 CE1 TYR A 4 0.612 4.777 3.167 1.00 0.00 C ATOM 80 CE2 TYR A 4 2.453 4.557 1.664 1.00 0.00 C ATOM 81 CZ TYR A 4 1.859 5.176 2.746 1.00 0.00 C ATOM 82 OH TYR A 4 2.512 6.194 3.402 1.00 0.00 O ATOM 0 H TYR A 4 -0.017 1.253 3.053 1.00 0.00 H new ATOM 0 HA TYR A 4 -2.241 1.638 1.149 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.598 1.262 0.342 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.587 2.401 -0.266 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.009 3.469 2.852 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.266 3.064 0.158 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.145 5.259 4.013 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.433 4.869 1.334 1.00 0.00 H new ATOM 0 HH TYR A 4 3.250 5.823 3.929 1.00 0.00 H new ATOM 92 N PHE A 5 -2.289 -0.554 0.187 1.00 0.00 N ATOM 93 CA PHE A 5 -2.516 -1.926 -0.243 1.00 0.00 C ATOM 94 C PHE A 5 -2.385 -2.090 -1.743 1.00 0.00 C ATOM 95 O PHE A 5 -3.043 -1.389 -2.504 1.00 0.00 O ATOM 96 CB PHE A 5 -3.915 -2.361 0.161 1.00 0.00 C ATOM 97 CG PHE A 5 -4.201 -3.808 -0.133 1.00 0.00 C ATOM 98 CD1 PHE A 5 -3.366 -4.819 0.326 1.00 0.00 C ATOM 99 CD2 PHE A 5 -5.304 -4.155 -0.895 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.630 -6.136 0.027 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.571 -5.469 -1.191 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.736 -6.458 -0.731 1.00 0.00 C ATOM 0 H PHE A 5 -2.929 0.123 -0.228 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.755 -2.541 0.238 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.049 -2.182 1.228 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.645 -1.741 -0.360 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.502 -4.569 0.923 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.963 -3.382 -1.261 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.973 -6.915 0.385 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.436 -5.725 -1.785 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.946 -7.491 -0.964 1.00 0.00 H new ATOM 112 N ASN A 6 -1.585 -3.058 -2.167 1.00 0.00 N ATOM 113 CA ASN A 6 -1.432 -3.326 -3.575 1.00 0.00 C ATOM 114 C ASN A 6 -2.297 -4.526 -3.939 1.00 0.00 C ATOM 115 O ASN A 6 -1.992 -5.658 -3.578 1.00 0.00 O ATOM 116 CB ASN A 6 0.044 -3.580 -3.926 1.00 0.00 C ATOM 117 CG ASN A 6 0.211 -3.876 -5.409 1.00 0.00 C ATOM 118 OD1 ASN A 6 0.714 -4.927 -5.791 1.00 0.00 O ATOM 119 ND2 ASN A 6 -0.220 -2.932 -6.258 1.00 0.00 N ATOM 0 H ASN A 6 -1.038 -3.663 -1.554 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.755 -2.459 -4.151 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.640 -2.708 -3.657 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.421 -4.418 -3.340 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.135 -3.074 -7.264 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.633 -2.072 -5.897 1.00 0.00 H new ATOM 126 N ARG A 7 -3.398 -4.248 -4.624 1.00 0.00 N ATOM 127 CA ARG A 7 -4.362 -5.274 -5.021 1.00 0.00 C ATOM 128 C ARG A 7 -3.834 -6.201 -6.120 1.00 0.00 C ATOM 129 O ARG A 7 -4.330 -7.317 -6.286 1.00 0.00 O ATOM 130 CB ARG A 7 -5.638 -4.598 -5.493 1.00 0.00 C ATOM 131 CG ARG A 7 -5.571 -4.142 -6.929 1.00 0.00 C ATOM 132 CD ARG A 7 -6.955 -3.883 -7.520 1.00 0.00 C ATOM 133 NE ARG A 7 -6.873 -3.504 -8.948 1.00 0.00 N ATOM 134 CZ ARG A 7 -7.889 -2.977 -9.636 1.00 0.00 C ATOM 135 NH1 ARG A 7 -9.065 -2.765 -9.050 1.00 0.00 N ATOM 136 NH2 ARG A 7 -7.728 -2.662 -10.917 1.00 0.00 N ATOM 0 H ARG A 7 -3.651 -3.306 -4.922 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.551 -5.898 -4.148 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.473 -5.289 -5.376 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.844 -3.739 -4.855 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.976 -3.231 -6.991 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.060 -4.898 -7.525 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.570 -4.777 -7.415 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.448 -3.089 -6.960 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.989 -3.654 -9.435 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.196 -3.005 -8.067 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.835 -2.362 -9.583 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.830 -2.823 -11.373 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.503 -2.259 -11.444 1.00 0.00 H new ATOM 150 N ILE A 8 -2.847 -5.729 -6.875 1.00 0.00 N ATOM 151 CA ILE A 8 -2.275 -6.515 -7.971 1.00 0.00 C ATOM 152 C ILE A 8 -1.479 -7.704 -7.428 1.00 0.00 C ATOM 153 O ILE A 8 -1.664 -8.836 -7.879 1.00 0.00 O ATOM 154 CB ILE A 8 -1.361 -5.644 -8.889 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.150 -4.524 -9.624 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.598 -6.514 -9.886 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.521 -4.835 -11.066 1.00 0.00 C ATOM 0 H ILE A 8 -2.425 -4.809 -6.751 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.107 -6.885 -8.570 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.641 -5.150 -8.237 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.064 -4.319 -9.066 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.555 -3.611 -9.607 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.031 -5.882 -10.513 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.026 -7.225 -9.345 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.306 -7.056 -10.512 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.068 -3.993 -11.491 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.614 -5.008 -11.646 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.147 -5.727 -11.096 1.00 0.00 H new ATOM 169 N THR A 9 -0.600 -7.444 -6.464 1.00 0.00 N ATOM 170 CA THR A 9 0.221 -8.498 -5.862 1.00 0.00 C ATOM 171 C THR A 9 -0.326 -8.947 -4.509 1.00 0.00 C ATOM 172 O THR A 9 0.000 -10.027 -4.015 1.00 0.00 O ATOM 173 CB THR A 9 1.656 -8.014 -5.710 1.00 0.00 C ATOM 174 OG1 THR A 9 1.774 -7.067 -4.660 1.00 0.00 O ATOM 175 CG2 THR A 9 2.174 -7.378 -6.972 1.00 0.00 C ATOM 0 H THR A 9 -0.436 -6.513 -6.081 1.00 0.00 H new ATOM 0 HA THR A 9 0.193 -9.360 -6.529 1.00 0.00 H new ATOM 0 HB THR A 9 2.248 -8.900 -5.482 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.208 -6.291 -4.854 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.201 -7.047 -6.818 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.145 -8.104 -7.784 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.552 -6.521 -7.229 1.00 0.00 H new ATOM 183 N GLY A 10 -1.147 -8.094 -3.929 1.00 0.00 N ATOM 184 CA GLY A 10 -1.748 -8.358 -2.637 1.00 0.00 C ATOM 185 C GLY A 10 -0.831 -7.990 -1.475 1.00 0.00 C ATOM 186 O GLY A 10 -1.031 -8.463 -0.355 1.00 0.00 O ATOM 0 H GLY A 10 -1.416 -7.200 -4.339 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.678 -7.797 -2.552 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.006 -9.415 -2.570 1.00 0.00 H new ATOM 190 N LYS A 11 0.176 -7.143 -1.738 1.00 0.00 N ATOM 191 CA LYS A 11 1.115 -6.711 -0.730 1.00 0.00 C ATOM 192 C LYS A 11 0.645 -5.406 -0.103 1.00 0.00 C ATOM 193 O LYS A 11 -0.412 -4.882 -0.460 1.00 0.00 O ATOM 194 CB LYS A 11 2.491 -6.588 -1.375 1.00 0.00 C ATOM 195 CG LYS A 11 3.047 -7.908 -1.896 1.00 0.00 C ATOM 196 CD LYS A 11 3.649 -8.763 -0.789 1.00 0.00 C ATOM 197 CE LYS A 11 4.640 -7.979 0.063 1.00 0.00 C ATOM 198 NZ LYS A 11 4.085 -7.648 1.406 1.00 0.00 N ATOM 0 H LYS A 11 0.349 -6.746 -2.662 1.00 0.00 H new ATOM 0 HA LYS A 11 1.180 -7.439 0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.433 -5.878 -2.200 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.188 -6.173 -0.646 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.250 -8.465 -2.389 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.808 -7.706 -2.650 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.851 -9.149 -0.154 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.151 -9.625 -1.229 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.554 -8.560 0.182 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.913 -7.058 -0.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.765 -7.057 1.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.190 -7.129 1.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.912 -8.526 1.936 1.00 0.00 H new ATOM 212 N ARG A 12 1.397 -4.916 0.869 1.00 0.00 N ATOM 213 CA ARG A 12 1.021 -3.720 1.583 1.00 0.00 C ATOM 214 C ARG A 12 2.183 -3.096 2.359 1.00 0.00 C ATOM 215 O ARG A 12 2.998 -3.803 2.955 1.00 0.00 O ATOM 216 CB ARG A 12 -0.098 -4.079 2.554 1.00 0.00 C ATOM 217 CG ARG A 12 0.309 -4.993 3.707 1.00 0.00 C ATOM 218 CD ARG A 12 -0.334 -4.575 5.020 1.00 0.00 C ATOM 219 NE ARG A 12 -1.540 -5.350 5.320 1.00 0.00 N ATOM 220 CZ ARG A 12 -2.226 -5.253 6.462 1.00 0.00 C ATOM 221 NH1 ARG A 12 -1.833 -4.415 7.419 1.00 0.00 N ATOM 222 NH2 ARG A 12 -3.311 -5.998 6.648 1.00 0.00 N ATOM 0 H ARG A 12 2.274 -5.335 1.178 1.00 0.00 H new ATOM 0 HA ARG A 12 0.699 -2.980 0.851 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.507 -3.158 2.969 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.901 -4.561 1.996 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.024 -6.019 3.474 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.394 -4.980 3.814 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.385 -4.698 5.830 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.587 -3.516 4.977 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.877 -6.004 4.613 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.001 -3.840 7.284 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.363 -4.348 8.288 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.618 -6.642 5.919 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.836 -5.925 7.519 1.00 0.00 H new ATOM 236 N GLN A 13 2.259 -1.763 2.331 1.00 0.00 N ATOM 237 CA GLN A 13 3.313 -1.042 3.009 1.00 0.00 C ATOM 238 C GLN A 13 2.907 0.317 3.554 1.00 0.00 C ATOM 239 O GLN A 13 2.025 0.992 3.019 1.00 0.00 O ATOM 240 CB GLN A 13 4.419 -0.804 2.026 1.00 0.00 C ATOM 241 CG GLN A 13 5.651 -1.564 2.363 1.00 0.00 C ATOM 242 CD GLN A 13 6.919 -0.735 2.315 1.00 0.00 C ATOM 243 OE1 GLN A 13 6.989 0.211 1.387 1.00 0.00 O flip ATOM 244 NE2 GLN A 13 7.835 -0.944 3.111 1.00 0.00 N flip ATOM 0 H GLN A 13 1.593 -1.167 1.839 1.00 0.00 H new ATOM 0 HA GLN A 13 3.600 -1.659 3.861 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.082 -1.087 1.029 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.650 0.261 1.994 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.543 -1.987 3.362 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.750 -2.401 1.672 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.744 -1.681 3.811 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.684 -0.380 3.071 1.00 0.00 H new ATOM 253 N PHE A 14 3.646 0.735 4.578 1.00 0.00 N ATOM 254 CA PHE A 14 3.490 2.040 5.179 1.00 0.00 C ATOM 255 C PHE A 14 4.359 3.037 4.398 1.00 0.00 C ATOM 256 O PHE A 14 4.039 4.220 4.319 1.00 0.00 O ATOM 257 CB PHE A 14 3.941 2.011 6.650 1.00 0.00 C ATOM 258 CG PHE A 14 3.451 3.185 7.429 1.00 0.00 C ATOM 259 CD1 PHE A 14 2.105 3.348 7.656 1.00 0.00 C ATOM 260 CD2 PHE A 14 4.333 4.127 7.921 1.00 0.00 C ATOM 261 CE1 PHE A 14 1.637 4.431 8.362 1.00 0.00 C ATOM 262 CE2 PHE A 14 3.875 5.215 8.629 1.00 0.00 C ATOM 263 CZ PHE A 14 2.523 5.367 8.849 1.00 0.00 C ATOM 0 H PHE A 14 4.374 0.167 5.012 1.00 0.00 H new ATOM 0 HA PHE A 14 2.441 2.336 5.145 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.581 1.095 7.118 1.00 0.00 H new ATOM 0 HB3 PHE A 14 5.030 1.983 6.691 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.407 2.617 7.275 1.00 0.00 H new ATOM 0 HD2 PHE A 14 5.393 4.009 7.749 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.577 4.548 8.534 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.572 5.946 9.010 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.158 6.219 9.403 1.00 0.00 H new ATOM 273 N GLU A 15 5.474 2.536 3.829 1.00 0.00 N ATOM 274 CA GLU A 15 6.397 3.331 3.066 1.00 0.00 C ATOM 275 C GLU A 15 6.139 3.218 1.590 1.00 0.00 C ATOM 276 O GLU A 15 5.149 2.629 1.146 1.00 0.00 O ATOM 277 CB GLU A 15 7.791 2.825 3.371 1.00 0.00 C ATOM 278 CG GLU A 15 8.766 3.920 3.658 1.00 0.00 C ATOM 279 CD GLU A 15 9.981 3.897 2.750 1.00 0.00 C ATOM 280 OE1 GLU A 15 10.935 3.149 3.051 1.00 0.00 O ATOM 281 OE2 GLU A 15 9.978 4.627 1.736 1.00 0.00 O ATOM 0 H GLU A 15 5.742 1.554 3.900 1.00 0.00 H new ATOM 0 HA GLU A 15 6.281 4.380 3.338 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.747 2.153 4.228 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.151 2.240 2.525 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.262 4.881 3.555 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.094 3.842 4.694 1.00 0.00 H new ATOM 288 N ARG A 16 7.082 3.767 0.852 1.00 0.00 N ATOM 289 CA ARG A 16 7.076 3.740 -0.593 1.00 0.00 C ATOM 290 C ARG A 16 6.568 2.369 -1.031 1.00 0.00 C ATOM 291 O ARG A 16 7.110 1.365 -0.611 1.00 0.00 O ATOM 292 CB ARG A 16 8.497 3.997 -1.076 1.00 0.00 C ATOM 293 CG ARG A 16 8.682 3.728 -2.543 1.00 0.00 C ATOM 294 CD ARG A 16 10.107 3.312 -2.871 1.00 0.00 C ATOM 295 NE ARG A 16 10.152 2.043 -3.598 1.00 0.00 N ATOM 296 CZ ARG A 16 10.062 0.842 -3.018 1.00 0.00 C ATOM 297 NH1 ARG A 16 9.931 0.735 -1.697 1.00 0.00 N ATOM 298 NH2 ARG A 16 10.101 -0.257 -3.764 1.00 0.00 N ATOM 0 H ARG A 16 7.887 4.252 1.248 1.00 0.00 H new ATOM 0 HA ARG A 16 6.426 4.504 -1.018 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.763 5.033 -0.867 1.00 0.00 H new ATOM 0 HB3 ARG A 16 9.185 3.371 -0.509 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.994 2.943 -2.857 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.426 4.623 -3.111 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.584 4.089 -3.468 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.680 3.222 -1.948 1.00 0.00 H new ATOM 0 HE ARG A 16 10.259 2.077 -4.612 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.899 1.574 -1.118 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.863 -0.186 -1.264 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.199 -0.183 -4.777 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.033 -1.175 -3.324 1.00 0.00 H new ATOM 312 N PRO A 17 5.509 2.304 -1.850 1.00 0.00 N ATOM 313 CA PRO A 17 4.908 1.046 -2.264 1.00 0.00 C ATOM 314 C PRO A 17 5.924 -0.030 -2.535 1.00 0.00 C ATOM 315 O PRO A 17 7.050 0.267 -2.933 1.00 0.00 O ATOM 316 CB PRO A 17 4.139 1.427 -3.523 1.00 0.00 C ATOM 317 CG PRO A 17 3.734 2.836 -3.287 1.00 0.00 C ATOM 318 CD PRO A 17 4.808 3.446 -2.424 1.00 0.00 C ATOM 0 HA PRO A 17 4.278 0.615 -1.486 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.761 1.335 -4.413 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.273 0.783 -3.671 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.639 3.376 -4.229 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.764 2.884 -2.792 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.481 4.071 -3.011 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.380 4.080 -1.647 1.00 0.00 H new ATOM 326 N LYS A 18 5.511 -1.279 -2.328 1.00 0.00 N ATOM 327 CA LYS A 18 6.379 -2.438 -2.585 1.00 0.00 C ATOM 328 C LYS A 18 6.617 -2.515 -4.093 1.00 0.00 C ATOM 329 O LYS A 18 6.275 -3.490 -4.765 1.00 0.00 O ATOM 330 CB LYS A 18 5.768 -3.761 -2.058 1.00 0.00 C ATOM 331 CG LYS A 18 6.743 -4.652 -1.294 1.00 0.00 C ATOM 332 CD LYS A 18 8.161 -4.580 -1.851 1.00 0.00 C ATOM 333 CE LYS A 18 9.158 -4.143 -0.788 1.00 0.00 C ATOM 334 NZ LYS A 18 9.140 -2.668 -0.576 1.00 0.00 N ATOM 0 H LYS A 18 4.582 -1.519 -1.983 1.00 0.00 H new ATOM 0 HA LYS A 18 7.319 -2.306 -2.050 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.927 -3.523 -1.407 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.368 -4.323 -2.902 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.753 -4.357 -0.245 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.393 -5.684 -1.332 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.449 -5.556 -2.242 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.189 -3.881 -2.687 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.930 -4.647 0.151 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.160 -4.455 -1.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.891 -2.404 0.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.299 -2.185 -1.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.217 -2.384 -0.190 1.00 0.00 H new ATOM 348 N GLY A 19 7.186 -1.429 -4.592 1.00 0.00 N ATOM 349 CA GLY A 19 7.476 -1.259 -5.992 1.00 0.00 C ATOM 350 C GLY A 19 7.051 0.111 -6.546 1.00 0.00 C ATOM 351 O GLY A 19 7.202 0.331 -7.749 1.00 0.00 O ATOM 0 H GLY A 19 7.461 -0.632 -4.019 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.546 -1.390 -6.151 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.971 -2.043 -6.557 1.00 0.00 H new ATOM 355 N LEU A 20 6.523 1.050 -5.701 1.00 0.00 N ATOM 356 CA LEU A 20 6.105 2.371 -6.209 1.00 0.00 C ATOM 357 C LEU A 20 5.269 2.199 -7.479 1.00 0.00 C ATOM 358 O LEU A 20 5.611 2.692 -8.556 1.00 0.00 O ATOM 359 CB LEU A 20 7.356 3.215 -6.485 1.00 0.00 C ATOM 360 CG LEU A 20 7.553 4.507 -5.664 1.00 0.00 C ATOM 361 CD1 LEU A 20 8.994 4.982 -5.786 1.00 0.00 C ATOM 362 CD2 LEU A 20 6.601 5.608 -6.128 1.00 0.00 C ATOM 0 H LEU A 20 6.385 0.912 -4.700 1.00 0.00 H new ATOM 0 HA LEU A 20 5.490 2.881 -5.467 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.228 2.581 -6.325 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.349 3.488 -7.540 1.00 0.00 H new ATOM 0 HG LEU A 20 7.330 4.284 -4.621 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.127 5.894 -5.204 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.665 4.210 -5.409 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.224 5.182 -6.833 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.764 6.505 -5.531 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.788 5.832 -7.178 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.571 5.273 -6.007 1.00 0.00 H new ATOM 374 N VAL A 21 4.195 1.439 -7.327 1.00 0.00 N ATOM 375 CA VAL A 21 3.299 1.107 -8.435 1.00 0.00 C ATOM 376 C VAL A 21 1.859 1.546 -8.261 1.00 0.00 C ATOM 377 O VAL A 21 1.487 2.308 -7.363 1.00 0.00 O ATOM 378 CB VAL A 21 3.338 -0.417 -8.785 1.00 0.00 C ATOM 379 CG1 VAL A 21 3.275 -0.649 -10.294 1.00 0.00 C ATOM 380 CG2 VAL A 21 4.585 -1.025 -8.270 1.00 0.00 C ATOM 0 H VAL A 21 3.916 1.033 -6.434 1.00 0.00 H new ATOM 0 HA VAL A 21 3.699 1.692 -9.263 1.00 0.00 H new ATOM 0 HB VAL A 21 2.467 -0.878 -8.319 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.304 -1.719 -10.499 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.350 -0.229 -10.688 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.126 -0.164 -10.772 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.602 -2.086 -8.519 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.445 -0.532 -8.724 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.628 -0.906 -7.187 1.00 0.00 H new ATOM 390 N LYS A 22 1.082 1.012 -9.168 1.00 0.00 N ATOM 391 CA LYS A 22 -0.357 1.198 -9.243 1.00 0.00 C ATOM 392 C LYS A 22 -0.999 -0.002 -8.549 1.00 0.00 C ATOM 393 O LYS A 22 -0.289 -0.924 -8.138 1.00 0.00 O ATOM 394 CB LYS A 22 -0.824 1.294 -10.699 1.00 0.00 C ATOM 395 CG LYS A 22 -0.476 2.618 -11.364 1.00 0.00 C ATOM 396 CD LYS A 22 0.264 2.408 -12.677 1.00 0.00 C ATOM 397 CE LYS A 22 1.561 3.201 -12.722 1.00 0.00 C ATOM 398 NZ LYS A 22 2.671 2.498 -12.019 1.00 0.00 N ATOM 0 H LYS A 22 1.443 0.410 -9.908 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.647 2.129 -8.757 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.375 0.481 -11.270 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.904 1.151 -10.736 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.389 3.185 -11.547 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.140 3.214 -10.690 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.480 1.348 -12.808 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.375 2.708 -13.507 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.843 3.376 -13.760 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.404 4.178 -12.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.536 3.073 -12.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.414 2.353 -11.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.839 1.576 -12.470 1.00 0.00 H new ATOM 412 N GLY A 23 -2.312 0.015 -8.354 1.00 0.00 N ATOM 413 CA GLY A 23 -2.942 -1.104 -7.618 1.00 0.00 C ATOM 414 C GLY A 23 -2.987 -0.782 -6.133 1.00 0.00 C ATOM 415 O GLY A 23 -3.894 -1.197 -5.410 1.00 0.00 O ATOM 0 H GLY A 23 -2.946 0.747 -8.673 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.951 -1.276 -7.993 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.379 -2.023 -7.783 1.00 0.00 H new ATOM 419 N TRP A 24 -1.977 -0.021 -5.708 1.00 0.00 N ATOM 420 CA TRP A 24 -1.795 0.432 -4.353 1.00 0.00 C ATOM 421 C TRP A 24 -2.950 1.342 -3.910 1.00 0.00 C ATOM 422 O TRP A 24 -3.333 2.256 -4.644 1.00 0.00 O ATOM 423 CB TRP A 24 -0.460 1.182 -4.334 1.00 0.00 C ATOM 424 CG TRP A 24 0.719 0.273 -4.476 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.562 0.145 -5.546 1.00 0.00 C ATOM 426 CD2 TRP A 24 1.167 -0.666 -3.513 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.514 -0.785 -5.283 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.295 -1.308 -4.051 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.729 -1.025 -2.244 1.00 0.00 C ATOM 430 CZ2 TRP A 24 2.988 -2.288 -3.367 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.420 -2.007 -1.569 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.532 -2.627 -2.131 1.00 0.00 C ATOM 0 H TRP A 24 -1.240 0.303 -6.335 1.00 0.00 H new ATOM 0 HA TRP A 24 -1.788 -0.405 -3.655 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.448 1.913 -5.142 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.374 1.737 -3.400 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.481 0.704 -6.467 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.273 -1.049 -5.911 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.131 -0.547 -1.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.856 -2.766 -3.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.092 -2.302 -0.583 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.045 -3.396 -1.572 1.00 0.00 H new ATOM 443 N GLU A 25 -3.505 1.096 -2.712 1.00 0.00 N ATOM 444 CA GLU A 25 -4.614 1.912 -2.205 1.00 0.00 C ATOM 445 C GLU A 25 -4.544 2.022 -0.688 1.00 0.00 C ATOM 446 O GLU A 25 -4.595 1.010 0.014 1.00 0.00 O ATOM 447 CB GLU A 25 -5.976 1.329 -2.625 1.00 0.00 C ATOM 448 CG GLU A 25 -6.445 1.793 -3.997 1.00 0.00 C ATOM 449 CD GLU A 25 -6.239 0.747 -5.080 1.00 0.00 C ATOM 450 OE1 GLU A 25 -6.718 -0.394 -4.908 1.00 0.00 O ATOM 451 OE2 GLU A 25 -5.601 1.073 -6.104 1.00 0.00 O ATOM 0 H GLU A 25 -3.207 0.348 -2.086 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.519 2.906 -2.641 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.912 0.241 -2.622 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.724 1.606 -1.882 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.503 2.051 -3.945 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.908 2.702 -4.270 1.00 0.00 H new ATOM 458 N LYS A 26 -4.412 3.250 -0.181 1.00 0.00 N ATOM 459 CA LYS A 26 -4.317 3.455 1.262 1.00 0.00 C ATOM 460 C LYS A 26 -5.667 3.169 1.931 1.00 0.00 C ATOM 461 O LYS A 26 -6.698 3.717 1.535 1.00 0.00 O ATOM 462 CB LYS A 26 -3.826 4.915 1.606 1.00 0.00 C ATOM 463 CG LYS A 26 -3.937 5.329 3.085 1.00 0.00 C ATOM 464 CD LYS A 26 -3.397 6.734 3.301 1.00 0.00 C ATOM 465 CE LYS A 26 -4.531 7.753 3.434 1.00 0.00 C ATOM 466 NZ LYS A 26 -4.016 9.124 3.701 1.00 0.00 N ATOM 0 H LYS A 26 -4.369 4.103 -0.739 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.576 2.757 1.652 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.784 5.009 1.299 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.400 5.622 1.007 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.979 5.284 3.402 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.384 4.624 3.706 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.780 6.754 4.199 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.753 7.011 2.466 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.123 7.759 2.519 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.197 7.452 4.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.815 9.785 3.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.472 9.124 4.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.400 9.422 2.918 1.00 0.00 H new ATOM 480 N ARG A 27 -5.642 2.302 2.948 1.00 0.00 N ATOM 481 CA ARG A 27 -6.845 1.926 3.683 1.00 0.00 C ATOM 482 C ARG A 27 -6.651 2.138 5.180 1.00 0.00 C ATOM 483 O ARG A 27 -5.550 2.427 5.654 1.00 0.00 O ATOM 484 CB ARG A 27 -7.208 0.452 3.401 1.00 0.00 C ATOM 485 CG ARG A 27 -8.642 0.209 2.949 1.00 0.00 C ATOM 486 CD ARG A 27 -9.661 1.135 3.599 1.00 0.00 C ATOM 487 NE ARG A 27 -10.891 1.233 2.814 1.00 0.00 N ATOM 488 CZ ARG A 27 -11.035 2.017 1.740 1.00 0.00 C ATOM 489 NH1 ARG A 27 -10.027 2.774 1.313 1.00 0.00 N ATOM 490 NH2 ARG A 27 -12.194 2.041 1.090 1.00 0.00 N ATOM 0 H ARG A 27 -4.792 1.846 3.280 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.663 2.563 3.346 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.533 0.069 2.635 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.026 -0.129 4.305 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.696 0.328 1.867 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.912 -0.824 3.170 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.897 0.770 4.599 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.226 2.127 3.717 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.689 0.668 3.104 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.134 2.760 1.806 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.147 3.368 0.493 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.971 1.463 1.411 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.307 2.638 0.271 1.00 0.00 H new ATOM 504 N TRP A 28 -7.744 1.991 5.902 1.00 0.00 N ATOM 505 CA TRP A 28 -7.764 2.161 7.355 1.00 0.00 C ATOM 506 C TRP A 28 -7.371 0.871 8.079 1.00 0.00 C ATOM 507 O TRP A 28 -7.707 -0.229 7.636 1.00 0.00 O ATOM 508 CB TRP A 28 -9.163 2.601 7.804 1.00 0.00 C ATOM 509 CG TRP A 28 -9.253 2.989 9.247 1.00 0.00 C ATOM 510 CD1 TRP A 28 -10.230 2.619 10.116 1.00 0.00 C ATOM 511 CD2 TRP A 28 -8.353 3.825 9.986 1.00 0.00 C ATOM 512 NE1 TRP A 28 -9.997 3.159 11.351 1.00 0.00 N ATOM 513 CE2 TRP A 28 -8.850 3.906 11.300 1.00 0.00 C ATOM 514 CE3 TRP A 28 -7.177 4.508 9.668 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -8.211 4.643 12.294 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -6.545 5.239 10.654 1.00 0.00 C ATOM 517 CH2 TRP A 28 -7.063 5.302 11.953 1.00 0.00 C ATOM 0 H TRP A 28 -8.651 1.749 5.503 1.00 0.00 H new ATOM 0 HA TRP A 28 -7.033 2.927 7.614 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.479 3.446 7.192 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.865 1.789 7.614 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -11.071 1.988 9.867 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -10.582 3.027 12.176 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.769 4.465 8.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.608 4.692 13.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.635 5.771 10.419 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.545 5.883 12.701 1.00 0.00 H new ATOM 528 N ASP A 29 -6.671 1.023 9.205 1.00 0.00 N ATOM 529 CA ASP A 29 -6.242 -0.119 10.016 1.00 0.00 C ATOM 530 C ASP A 29 -6.869 -0.059 11.408 1.00 0.00 C ATOM 531 O ASP A 29 -6.865 1.035 12.015 1.00 0.00 O ATOM 532 CB ASP A 29 -4.713 -0.166 10.139 1.00 0.00 C ATOM 533 CG ASP A 29 -4.201 -1.551 10.484 1.00 0.00 C ATOM 534 OD1 ASP A 29 -4.177 -1.894 11.685 1.00 0.00 O ATOM 535 OD2 ASP A 29 -3.822 -2.293 9.552 1.00 0.00 O ATOM 536 OXT ASP A 29 -7.358 -1.106 11.880 1.00 0.00 O ATOM 0 H ASP A 29 -6.388 1.929 9.577 1.00 0.00 H new ATOM 0 HA ASP A 29 -6.579 -1.025 9.513 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.266 0.160 9.200 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.392 0.538 10.906 1.00 0.00 H new