USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 271 hydrogens (14 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 NoAdj-H: A 13 ASNHD21 : A 13 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 20 ASN : amide:sc= 2.09 K(o=3,f=-6.1!) USER MOD Set 1.2: A 23 THR OG1 : rot -51:sc= 0.915 USER MOD Single : A 1 LYS N :NH3+ 179:sc= 3.29 (180deg=3.26) USER MOD Single : A 1 LYS NZ :NH3+ 155:sc= 2.31 (180deg=1.98) USER MOD Single : A 8 LYS NZ :NH3+ 137:sc= 1.95 (180deg=-1.24) USER MOD Single : A 10 MET CE :methyl 160:sc= -0.0235 (180deg=-0.609) USER MOD Single : A 15 THR OG1 : rot 62:sc= 2.04 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.24 X(o=-0.24,f=-0.098) USER MOD Single : A 24 ASN : amide:sc= 0.249 X(o=0.25,f=-0.2) USER MOD Single : A 26 SER OG : rot 33:sc= 0.652 USER MOD Single : A 27 GLN : amide:sc= 0.607 K(o=0.61,f=-5.5!) USER MOD Single : A 32 SER OG : rot -58:sc= 0.982 USER MOD Single : A 101 NAG O3 : rot 16:sc= 1.05 USER MOD Single : A 101 NAG O4 : rot -76:sc= 0.501 USER MOD Single : A 101 NAG O6 : rot 33:sc= 0.159 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.980 3.520 -1.662 1.00 0.00 N ATOM 2 CA LYS A 1 -8.793 2.419 -2.219 1.00 0.00 C ATOM 3 C LYS A 1 -7.945 1.438 -3.023 1.00 0.00 C ATOM 4 O LYS A 1 -6.999 1.858 -3.680 1.00 0.00 O ATOM 5 CB LYS A 1 -10.017 2.930 -3.018 1.00 0.00 C ATOM 6 CG LYS A 1 -9.864 3.187 -4.532 1.00 0.00 C ATOM 7 CD LYS A 1 -8.855 4.241 -5.026 1.00 0.00 C ATOM 8 CE LYS A 1 -9.267 5.710 -4.834 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.671 6.330 -3.629 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.595 4.174 -1.137 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.261 3.130 -1.020 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.511 4.032 -2.437 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.196 1.868 -1.369 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.822 2.207 -2.886 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.346 3.861 -2.557 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.600 2.238 -4.999 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.844 3.469 -4.916 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.909 4.079 -4.510 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.672 4.071 -6.087 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.970 6.282 -5.713 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.353 5.770 -4.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.617 7.360 -3.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.262 6.117 -2.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.715 5.949 -3.479 1.00 0.00 H new ATOM 25 N LEU A 2 -8.297 0.147 -2.987 1.00 0.00 N ATOM 26 CA LEU A 2 -7.733 -0.882 -3.867 1.00 0.00 C ATOM 27 C LEU A 2 -8.734 -2.041 -4.055 1.00 0.00 C ATOM 28 O LEU A 2 -9.571 -2.250 -3.174 1.00 0.00 O ATOM 29 CB LEU A 2 -6.348 -1.343 -3.371 1.00 0.00 C ATOM 30 CG LEU A 2 -6.193 -1.863 -1.924 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.842 -3.221 -1.642 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.706 -2.021 -1.662 1.00 0.00 C ATOM 0 H LEU A 2 -8.992 -0.217 -2.335 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.566 -0.452 -4.854 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.008 -2.133 -4.040 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.662 -0.505 -3.492 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.697 -1.139 -1.283 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.676 -3.494 -0.600 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.913 -3.159 -1.835 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.400 -3.977 -2.291 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.552 -2.388 -0.647 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.285 -2.732 -2.372 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.212 -1.057 -1.778 1.00 0.00 H new ATOM 44 N PRO A 3 -8.691 -2.775 -5.186 1.00 0.00 N ATOM 45 CA PRO A 3 -9.529 -3.954 -5.409 1.00 0.00 C ATOM 46 C PRO A 3 -8.916 -5.229 -4.783 1.00 0.00 C ATOM 47 O PRO A 3 -7.722 -5.255 -4.461 1.00 0.00 O ATOM 48 CB PRO A 3 -9.640 -4.052 -6.936 1.00 0.00 C ATOM 49 CG PRO A 3 -8.302 -3.513 -7.430 1.00 0.00 C ATOM 50 CD PRO A 3 -7.913 -2.470 -6.382 1.00 0.00 C ATOM 0 HA PRO A 3 -10.505 -3.864 -4.932 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.802 -5.080 -7.261 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.474 -3.462 -7.316 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.555 -4.304 -7.502 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.392 -3.068 -8.421 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.844 -2.512 -6.171 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.128 -1.463 -6.739 1.00 0.00 H new ATOM 58 N PRO A 4 -9.697 -6.320 -4.644 1.00 0.00 N ATOM 59 CA PRO A 4 -9.220 -7.578 -4.070 1.00 0.00 C ATOM 60 C PRO A 4 -8.054 -8.183 -4.867 1.00 0.00 C ATOM 61 O PRO A 4 -8.019 -8.136 -6.096 1.00 0.00 O ATOM 62 CB PRO A 4 -10.437 -8.508 -4.004 1.00 0.00 C ATOM 63 CG PRO A 4 -11.390 -7.936 -5.050 1.00 0.00 C ATOM 64 CD PRO A 4 -11.107 -6.437 -4.991 1.00 0.00 C ATOM 0 HA PRO A 4 -8.806 -7.417 -3.075 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.165 -9.539 -4.232 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.887 -8.509 -3.011 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.194 -8.345 -6.041 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.430 -8.160 -4.813 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.316 -5.960 -5.949 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.736 -5.948 -4.247 1.00 0.00 H new ATOM 72 N GLY A 5 -7.078 -8.732 -4.133 1.00 0.00 N ATOM 73 CA GLY A 5 -5.848 -9.321 -4.670 1.00 0.00 C ATOM 74 C GLY A 5 -4.604 -8.455 -4.448 1.00 0.00 C ATOM 75 O GLY A 5 -3.498 -8.988 -4.456 1.00 0.00 O ATOM 0 H GLY A 5 -7.126 -8.779 -3.115 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.689 -10.295 -4.207 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.974 -9.493 -5.739 1.00 0.00 H new ATOM 79 N TRP A 6 -4.769 -7.145 -4.220 1.00 0.00 N ATOM 80 CA TRP A 6 -3.702 -6.232 -3.816 1.00 0.00 C ATOM 81 C TRP A 6 -3.525 -6.273 -2.291 1.00 0.00 C ATOM 82 O TRP A 6 -4.371 -5.768 -1.555 1.00 0.00 O ATOM 83 CB TRP A 6 -4.038 -4.822 -4.307 1.00 0.00 C ATOM 84 CG TRP A 6 -4.100 -4.631 -5.792 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.130 -5.005 -6.582 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.129 -3.988 -6.674 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.875 -4.629 -7.887 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.658 -3.995 -8.000 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.851 -3.414 -6.498 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.967 -3.451 -9.093 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.147 -2.872 -7.590 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.702 -2.882 -8.881 1.00 0.00 C ATOM 0 H TRP A 6 -5.674 -6.683 -4.315 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.757 -6.538 -4.264 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.001 -4.534 -3.885 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.295 -4.134 -3.905 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.018 -5.520 -6.245 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.508 -4.800 -8.668 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.408 -3.390 -5.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.402 -3.470 -10.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.168 -2.443 -7.434 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.156 -2.453 -9.708 1.00 0.00 H new ATOM 103 N GLU A 7 -2.439 -6.888 -1.809 1.00 0.00 N ATOM 104 CA GLU A 7 -2.232 -7.197 -0.389 1.00 0.00 C ATOM 105 C GLU A 7 -0.965 -6.508 0.159 1.00 0.00 C ATOM 106 O GLU A 7 -0.005 -6.257 -0.572 1.00 0.00 O ATOM 107 CB GLU A 7 -2.252 -8.733 -0.245 1.00 0.00 C ATOM 108 CG GLU A 7 -2.411 -9.288 1.181 1.00 0.00 C ATOM 109 CD GLU A 7 -1.154 -9.161 2.048 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.068 -9.597 1.594 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.266 -8.569 3.146 1.00 0.00 O ATOM 0 H GLU A 7 -1.667 -7.190 -2.404 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.031 -6.792 0.232 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.067 -9.122 -0.855 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.325 -9.127 -0.663 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.232 -8.766 1.673 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.692 -10.339 1.120 1.00 0.00 H new ATOM 118 N LYS A 8 -0.993 -6.177 1.457 1.00 0.00 N ATOM 119 CA LYS A 8 -0.024 -5.375 2.217 1.00 0.00 C ATOM 120 C LYS A 8 1.399 -5.949 2.154 1.00 0.00 C ATOM 121 O LYS A 8 1.667 -7.054 2.628 1.00 0.00 O ATOM 122 CB LYS A 8 -0.591 -5.223 3.647 1.00 0.00 C ATOM 123 CG LYS A 8 0.332 -4.665 4.743 1.00 0.00 C ATOM 124 CD LYS A 8 1.307 -5.644 5.429 1.00 0.00 C ATOM 125 CE LYS A 8 0.709 -6.971 5.944 1.00 0.00 C ATOM 126 NZ LYS A 8 0.616 -8.022 4.898 1.00 0.00 N ATOM 0 H LYS A 8 -1.759 -6.490 2.053 1.00 0.00 H new ATOM 0 HA LYS A 8 0.096 -4.386 1.775 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.467 -4.577 3.590 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.938 -6.204 3.973 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.920 -3.857 4.307 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.296 -4.221 5.516 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.104 -5.881 4.724 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.769 -5.129 6.271 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.320 -7.341 6.767 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.286 -6.781 6.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.924 -8.933 5.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.368 -8.101 4.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.227 -7.768 4.096 1.00 0.00 H new ATOM 140 N ARG A 9 2.334 -5.175 1.603 1.00 0.00 N ATOM 141 CA ARG A 9 3.709 -5.552 1.283 1.00 0.00 C ATOM 142 C ARG A 9 4.694 -4.472 1.766 1.00 0.00 C ATOM 143 O ARG A 9 4.281 -3.369 2.124 1.00 0.00 O ATOM 144 CB ARG A 9 3.717 -5.707 -0.240 1.00 0.00 C ATOM 145 CG ARG A 9 4.830 -6.580 -0.815 1.00 0.00 C ATOM 146 CD ARG A 9 4.724 -8.084 -0.533 1.00 0.00 C ATOM 147 NE ARG A 9 3.437 -8.647 -0.989 1.00 0.00 N ATOM 148 CZ ARG A 9 2.430 -9.076 -0.236 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.529 -9.301 1.046 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.238 -9.281 -0.729 1.00 0.00 N ATOM 0 H ARG A 9 2.138 -4.206 1.353 1.00 0.00 H new ATOM 0 HA ARG A 9 4.026 -6.470 1.777 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.758 -6.124 -0.549 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.792 -4.715 -0.686 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.856 -6.435 -1.895 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.782 -6.224 -0.422 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.543 -8.604 -1.030 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.837 -8.260 0.537 1.00 0.00 H new ATOM 0 HE ARG A 9 3.306 -8.714 -1.998 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.417 -9.148 1.524 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.718 -9.630 1.570 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.059 -9.111 -1.719 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.486 -9.611 -0.124 1.00 0.00 H new ATOM 164 N MET A 10 5.998 -4.773 1.767 1.00 0.00 N ATOM 165 CA MET A 10 7.011 -3.921 2.398 1.00 0.00 C ATOM 166 C MET A 10 8.391 -4.123 1.756 1.00 0.00 C ATOM 167 O MET A 10 8.817 -5.252 1.521 1.00 0.00 O ATOM 168 CB MET A 10 7.043 -4.255 3.898 1.00 0.00 C ATOM 169 CG MET A 10 7.859 -3.272 4.740 1.00 0.00 C ATOM 170 SD MET A 10 7.563 -3.527 6.512 1.00 0.00 S ATOM 171 CE MET A 10 8.603 -2.231 7.225 1.00 0.00 C ATOM 0 H MET A 10 6.379 -5.613 1.331 1.00 0.00 H new ATOM 0 HA MET A 10 6.753 -2.872 2.254 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.021 -4.279 4.276 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.454 -5.256 4.028 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.920 -3.397 4.524 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.596 -2.250 4.468 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.274 -2.019 8.242 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.640 -2.565 7.242 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.523 -1.327 6.621 1.00 0.00 H new ATOM 181 N PHE A 11 9.058 -3.014 1.423 1.00 0.00 N ATOM 182 CA PHE A 11 10.396 -2.976 0.833 1.00 0.00 C ATOM 183 C PHE A 11 11.481 -3.072 1.917 1.00 0.00 C ATOM 184 O PHE A 11 11.272 -2.653 3.055 1.00 0.00 O ATOM 185 CB PHE A 11 10.559 -1.675 0.037 1.00 0.00 C ATOM 186 CG PHE A 11 9.782 -1.618 -1.266 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.147 -2.463 -2.335 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.743 -0.682 -1.447 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.489 -2.366 -3.574 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.097 -0.579 -2.692 1.00 0.00 C ATOM 191 CZ PHE A 11 8.469 -1.417 -3.753 1.00 0.00 C ATOM 0 H PHE A 11 8.664 -2.084 1.563 1.00 0.00 H new ATOM 0 HA PHE A 11 10.511 -3.832 0.168 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.247 -0.841 0.665 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.617 -1.531 -0.182 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.936 -3.188 -2.201 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.443 -0.044 -0.629 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.768 -3.020 -4.387 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.311 0.149 -2.831 1.00 0.00 H new ATOM 0 HZ PHE A 11 7.971 -1.333 -4.708 1.00 0.00 H new ATOM 201 N ALA A 12 12.681 -3.537 1.541 1.00 0.00 N ATOM 202 CA ALA A 12 13.816 -3.712 2.456 1.00 0.00 C ATOM 203 C ALA A 12 14.334 -2.408 3.102 1.00 0.00 C ATOM 204 O ALA A 12 15.036 -2.464 4.107 1.00 0.00 O ATOM 205 CB ALA A 12 14.938 -4.425 1.693 1.00 0.00 C ATOM 0 H ALA A 12 12.892 -3.805 0.580 1.00 0.00 H new ATOM 0 HA ALA A 12 13.464 -4.309 3.297 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.794 -4.567 2.353 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.583 -5.395 1.346 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.237 -3.821 0.836 1.00 0.00 H new ATOM 211 N ASN A 13 13.966 -1.238 2.561 1.00 0.00 N ATOM 212 CA ASN A 13 14.216 0.074 3.171 1.00 0.00 C ATOM 213 C ASN A 13 13.149 0.480 4.218 1.00 0.00 C ATOM 214 O ASN A 13 13.257 1.560 4.794 1.00 0.00 O ATOM 215 CB ASN A 13 14.353 1.125 2.045 1.00 0.00 C ATOM 216 CG ASN A 13 13.092 1.298 1.204 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.006 0.893 1.617 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.225 1.845 -0.002 1.00 0.00 N ATOM 0 H ASN A 13 13.476 -1.177 1.668 1.00 0.00 H new ATOM 0 HA ASN A 13 15.146 0.016 3.736 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.617 2.085 2.488 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.177 0.838 1.392 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.139 2.171 -0.316 1.00 0.00 H new ATOM 224 N GLY A 14 12.114 -0.345 4.440 1.00 0.00 N ATOM 225 CA GLY A 14 11.018 -0.080 5.373 1.00 0.00 C ATOM 226 C GLY A 14 9.748 0.509 4.741 1.00 0.00 C ATOM 227 O GLY A 14 8.872 0.959 5.474 1.00 0.00 O ATOM 0 H GLY A 14 12.018 -1.240 3.959 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.756 -1.012 5.875 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.374 0.607 6.141 1.00 0.00 H new ATOM 231 N THR A 15 9.621 0.528 3.406 1.00 0.00 N ATOM 232 CA THR A 15 8.546 1.261 2.716 1.00 0.00 C ATOM 233 C THR A 15 7.380 0.324 2.429 1.00 0.00 C ATOM 234 O THR A 15 7.566 -0.683 1.748 1.00 0.00 O ATOM 235 CB THR A 15 9.073 1.886 1.417 1.00 0.00 C ATOM 236 OG1 THR A 15 10.190 2.679 1.719 1.00 0.00 O ATOM 237 CG2 THR A 15 8.071 2.755 0.658 1.00 0.00 C ATOM 0 H THR A 15 10.256 0.039 2.776 1.00 0.00 H new ATOM 0 HA THR A 15 8.195 2.066 3.362 1.00 0.00 H new ATOM 0 HB THR A 15 9.307 1.046 0.764 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.900 2.116 2.093 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.540 3.149 -0.243 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.204 2.155 0.383 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.753 3.582 1.292 1.00 0.00 H new ATOM 245 N VAL A 16 6.179 0.655 2.916 1.00 0.00 N ATOM 246 CA VAL A 16 4.987 -0.196 2.776 1.00 0.00 C ATOM 247 C VAL A 16 4.171 0.223 1.553 1.00 0.00 C ATOM 248 O VAL A 16 4.060 1.402 1.222 1.00 0.00 O ATOM 249 CB VAL A 16 4.145 -0.172 4.072 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.701 -0.682 3.919 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.823 -1.064 5.120 1.00 0.00 C ATOM 0 H VAL A 16 6.003 1.524 3.421 1.00 0.00 H new ATOM 0 HA VAL A 16 5.305 -1.226 2.617 1.00 0.00 H new ATOM 0 HB VAL A 16 4.090 0.878 4.360 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.192 -0.626 4.881 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.172 -0.065 3.192 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.715 -1.716 3.575 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.237 -1.055 6.039 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.889 -2.084 4.742 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.825 -0.688 5.325 1.00 0.00 H new ATOM 261 N TYR A 17 3.616 -0.784 0.878 1.00 0.00 N ATOM 262 CA TYR A 17 2.822 -0.679 -0.344 1.00 0.00 C ATOM 263 C TYR A 17 1.842 -1.856 -0.419 1.00 0.00 C ATOM 264 O TYR A 17 1.841 -2.720 0.453 1.00 0.00 O ATOM 265 CB TYR A 17 3.772 -0.669 -1.557 1.00 0.00 C ATOM 266 CG TYR A 17 4.636 -1.906 -1.741 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.807 -2.036 -0.973 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.319 -2.886 -2.706 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.689 -3.104 -1.197 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.204 -3.960 -2.933 1.00 0.00 C ATOM 271 CZ TYR A 17 6.406 -4.052 -2.199 1.00 0.00 C ATOM 272 OH TYR A 17 7.275 -5.068 -2.442 1.00 0.00 O ATOM 0 H TYR A 17 3.715 -1.750 1.189 1.00 0.00 H new ATOM 0 HA TYR A 17 2.244 0.245 -0.344 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.175 -0.530 -2.459 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.428 0.198 -1.472 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.029 -1.309 -0.206 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.400 -2.813 -3.269 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.585 -3.199 -0.601 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.962 -4.713 -3.669 1.00 0.00 H new ATOM 0 HH TYR A 17 6.926 -5.631 -3.164 1.00 0.00 H new ATOM 282 N TYR A 18 1.029 -1.925 -1.472 1.00 0.00 N ATOM 283 CA TYR A 18 0.173 -3.072 -1.770 1.00 0.00 C ATOM 284 C TYR A 18 0.571 -3.731 -3.086 1.00 0.00 C ATOM 285 O TYR A 18 0.875 -3.077 -4.085 1.00 0.00 O ATOM 286 CB TYR A 18 -1.302 -2.672 -1.725 1.00 0.00 C ATOM 287 CG TYR A 18 -1.723 -2.359 -0.307 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.242 -1.190 0.306 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.512 -3.262 0.428 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.448 -0.964 1.668 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.806 -2.990 1.774 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.239 -1.865 2.413 1.00 0.00 C ATOM 293 OH TYR A 18 -2.491 -1.637 3.730 1.00 0.00 O ATOM 0 H TYR A 18 0.945 -1.171 -2.154 1.00 0.00 H new ATOM 0 HA TYR A 18 0.318 -3.826 -0.996 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.468 -1.802 -2.360 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.916 -3.480 -2.123 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.708 -0.459 -0.282 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.889 -4.159 -0.040 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.005 -0.105 2.149 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.468 -3.643 2.323 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.053 -2.357 4.085 1.00 0.00 H new ATOM 303 N PHE A 19 0.570 -5.060 -3.053 1.00 0.00 N ATOM 304 CA PHE A 19 1.099 -5.939 -4.081 1.00 0.00 C ATOM 305 C PHE A 19 0.018 -6.905 -4.538 1.00 0.00 C ATOM 306 O PHE A 19 -0.507 -7.686 -3.740 1.00 0.00 O ATOM 307 CB PHE A 19 2.286 -6.674 -3.473 1.00 0.00 C ATOM 308 CG PHE A 19 2.946 -7.720 -4.347 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.504 -9.059 -4.324 1.00 0.00 C ATOM 310 CD2 PHE A 19 4.050 -7.365 -5.139 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.191 -10.040 -5.061 1.00 0.00 C ATOM 312 CE2 PHE A 19 4.735 -8.341 -5.875 1.00 0.00 C ATOM 313 CZ PHE A 19 4.314 -9.683 -5.827 1.00 0.00 C ATOM 0 H PHE A 19 0.179 -5.576 -2.265 1.00 0.00 H new ATOM 0 HA PHE A 19 1.421 -5.380 -4.960 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.039 -5.937 -3.194 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.955 -7.156 -2.553 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.637 -9.331 -3.740 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.373 -6.335 -5.181 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.856 -11.067 -5.038 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.586 -8.063 -6.479 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.854 -10.438 -6.379 1.00 0.00 H new ATOM 323 N ASN A 20 -0.314 -6.834 -5.825 1.00 0.00 N ATOM 324 CA ASN A 20 -1.245 -7.730 -6.476 1.00 0.00 C ATOM 325 C ASN A 20 -0.647 -9.136 -6.605 1.00 0.00 C ATOM 326 O ASN A 20 0.064 -9.435 -7.566 1.00 0.00 O ATOM 327 CB ASN A 20 -1.646 -7.140 -7.827 1.00 0.00 C ATOM 328 CG ASN A 20 -2.767 -7.966 -8.419 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.521 -8.974 -9.065 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.008 -7.600 -8.179 1.00 0.00 N ATOM 0 H ASN A 20 0.072 -6.130 -6.454 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.145 -7.833 -5.870 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.966 -6.105 -7.705 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.790 -7.131 -8.502 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.783 -8.161 -8.534 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.195 -6.756 -7.638 1.00 0.00 H new ATOM 337 N HIS A 21 -0.955 -10.029 -5.662 1.00 0.00 N ATOM 338 CA HIS A 21 -0.415 -11.394 -5.659 1.00 0.00 C ATOM 339 C HIS A 21 -0.984 -12.311 -6.763 1.00 0.00 C ATOM 340 O HIS A 21 -0.723 -13.511 -6.743 1.00 0.00 O ATOM 341 CB HIS A 21 -0.524 -11.989 -4.247 1.00 0.00 C ATOM 342 CG HIS A 21 -1.925 -12.099 -3.704 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.398 -11.397 -2.598 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.913 -12.910 -4.182 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.668 -11.790 -2.435 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.008 -12.697 -3.371 1.00 0.00 N ATOM 0 H HIS A 21 -1.582 -9.830 -4.882 1.00 0.00 H new ATOM 0 HA HIS A 21 0.640 -11.327 -5.923 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.075 -12.982 -4.253 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.066 -11.376 -3.565 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.850 -13.582 -5.025 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.328 -11.429 -1.660 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.918 -13.148 -3.464 1.00 0.00 H new ATOM 354 N ILE A 22 -1.741 -11.765 -7.728 1.00 0.00 N ATOM 355 CA ILE A 22 -2.235 -12.473 -8.919 1.00 0.00 C ATOM 356 C ILE A 22 -1.379 -12.115 -10.160 1.00 0.00 C ATOM 357 O ILE A 22 -1.341 -12.874 -11.125 1.00 0.00 O ATOM 358 CB ILE A 22 -3.748 -12.169 -9.116 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.557 -12.439 -7.818 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.332 -12.985 -10.286 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.035 -12.030 -7.881 1.00 0.00 C ATOM 0 H ILE A 22 -2.035 -10.789 -7.700 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.135 -13.549 -8.779 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.834 -11.109 -9.356 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.499 -13.502 -7.586 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.082 -11.906 -6.994 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.391 -12.752 -10.400 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.804 -12.732 -11.205 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.215 -14.049 -10.082 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.516 -12.257 -6.930 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.108 -10.961 -8.079 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.531 -12.582 -8.679 1.00 0.00 H new ATOM 373 N THR A 23 -0.659 -10.983 -10.130 1.00 0.00 N ATOM 374 CA THR A 23 0.069 -10.406 -11.284 1.00 0.00 C ATOM 375 C THR A 23 1.456 -9.848 -10.947 1.00 0.00 C ATOM 376 O THR A 23 2.162 -9.398 -11.846 1.00 0.00 O ATOM 377 CB THR A 23 -0.716 -9.223 -11.875 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.828 -8.222 -10.885 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.115 -9.591 -12.375 1.00 0.00 C ATOM 0 H THR A 23 -0.561 -10.424 -9.282 1.00 0.00 H new ATOM 0 HA THR A 23 0.178 -11.242 -11.975 1.00 0.00 H new ATOM 0 HB THR A 23 -0.161 -8.877 -12.747 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.167 -8.619 -10.055 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.603 -8.703 -12.777 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.035 -10.346 -13.157 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.705 -9.986 -11.548 1.00 0.00 H new ATOM 387 N ASN A 24 1.828 -9.824 -9.664 1.00 0.00 N ATOM 388 CA ASN A 24 2.995 -9.151 -9.101 1.00 0.00 C ATOM 389 C ASN A 24 3.050 -7.628 -9.360 1.00 0.00 C ATOM 390 O ASN A 24 4.124 -7.037 -9.214 1.00 0.00 O ATOM 391 CB ASN A 24 4.299 -9.942 -9.357 1.00 0.00 C ATOM 392 CG ASN A 24 4.893 -9.831 -10.754 1.00 0.00 C ATOM 393 OD1 ASN A 24 5.028 -10.809 -11.472 1.00 0.00 O ATOM 394 ND2 ASN A 24 5.327 -8.650 -11.147 1.00 0.00 N ATOM 0 H ASN A 24 1.285 -10.306 -8.948 1.00 0.00 H new ATOM 0 HA ASN A 24 2.875 -9.170 -8.018 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.048 -9.608 -8.639 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.107 -10.995 -9.150 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.779 -8.549 -12.056 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.211 -7.837 -10.542 1.00 0.00 H new ATOM 401 N ALA A 25 1.936 -6.979 -9.747 1.00 0.00 N ATOM 402 CA ALA A 25 1.888 -5.513 -9.789 1.00 0.00 C ATOM 403 C ALA A 25 1.965 -4.922 -8.361 1.00 0.00 C ATOM 404 O ALA A 25 1.583 -5.580 -7.394 1.00 0.00 O ATOM 405 CB ALA A 25 0.613 -5.076 -10.515 1.00 0.00 C ATOM 0 H ALA A 25 1.072 -7.441 -10.030 1.00 0.00 H new ATOM 0 HA ALA A 25 2.750 -5.132 -10.337 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.569 -3.987 -10.551 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.618 -5.472 -11.530 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.258 -5.457 -9.982 1.00 0.00 H new ATOM 411 N SER A 26 2.430 -3.675 -8.212 1.00 0.00 N ATOM 412 CA SER A 26 2.669 -3.058 -6.894 1.00 0.00 C ATOM 413 C SER A 26 2.431 -1.548 -6.903 1.00 0.00 C ATOM 414 O SER A 26 3.031 -0.860 -7.733 1.00 0.00 O ATOM 415 CB SER A 26 4.117 -3.315 -6.460 1.00 0.00 C ATOM 416 OG SER A 26 5.009 -2.726 -7.384 1.00 0.00 O ATOM 0 H SER A 26 2.652 -3.064 -8.998 1.00 0.00 H new ATOM 0 HA SER A 26 1.962 -3.511 -6.199 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.286 -2.903 -5.465 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.302 -4.387 -6.396 1.00 0.00 H new ATOM 0 HG SER A 26 4.611 -1.908 -7.747 1.00 0.00 H new ATOM 422 N GLN A 27 1.622 -1.030 -5.969 1.00 0.00 N ATOM 423 CA GLN A 27 1.396 0.410 -5.802 1.00 0.00 C ATOM 424 C GLN A 27 1.182 0.808 -4.336 1.00 0.00 C ATOM 425 O GLN A 27 0.876 -0.020 -3.484 1.00 0.00 O ATOM 426 CB GLN A 27 0.206 0.877 -6.671 1.00 0.00 C ATOM 427 CG GLN A 27 0.662 1.635 -7.930 1.00 0.00 C ATOM 428 CD GLN A 27 1.470 2.901 -7.630 1.00 0.00 C ATOM 429 OE1 GLN A 27 1.486 3.430 -6.525 1.00 0.00 O ATOM 430 NE2 GLN A 27 2.199 3.416 -8.598 1.00 0.00 N ATOM 0 H GLN A 27 1.103 -1.603 -5.304 1.00 0.00 H new ATOM 0 HA GLN A 27 2.302 0.914 -6.138 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.387 0.011 -6.966 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.443 1.521 -6.078 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.265 0.968 -8.546 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.215 1.906 -8.518 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.196 2.986 -9.523 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.767 4.245 -8.423 1.00 0.00 H new ATOM 439 N PHE A 28 1.342 2.104 -4.052 1.00 0.00 N ATOM 440 CA PHE A 28 1.339 2.655 -2.695 1.00 0.00 C ATOM 441 C PHE A 28 -0.061 2.981 -2.146 1.00 0.00 C ATOM 442 O PHE A 28 -0.184 3.251 -0.953 1.00 0.00 O ATOM 443 CB PHE A 28 2.255 3.887 -2.666 1.00 0.00 C ATOM 444 CG PHE A 28 3.691 3.560 -3.027 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.507 2.896 -2.092 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.198 3.868 -4.304 1.00 0.00 C ATOM 447 CE1 PHE A 28 5.819 2.535 -2.436 1.00 0.00 C ATOM 448 CE2 PHE A 28 5.517 3.515 -4.641 1.00 0.00 C ATOM 449 CZ PHE A 28 6.330 2.849 -3.707 1.00 0.00 C ATOM 0 H PHE A 28 1.480 2.812 -4.773 1.00 0.00 H new ATOM 0 HA PHE A 28 1.717 1.881 -2.027 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.872 4.635 -3.360 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.227 4.331 -1.671 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.123 2.664 -1.109 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.574 4.375 -5.025 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.438 2.014 -1.721 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.906 3.756 -5.619 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.343 2.580 -3.965 1.00 0.00 H new ATOM 459 N GLU A 29 -1.114 2.945 -2.977 1.00 0.00 N ATOM 460 CA GLU A 29 -2.497 3.060 -2.495 1.00 0.00 C ATOM 461 C GLU A 29 -2.896 1.854 -1.629 1.00 0.00 C ATOM 462 O GLU A 29 -2.403 0.740 -1.806 1.00 0.00 O ATOM 463 CB GLU A 29 -3.481 3.281 -3.661 1.00 0.00 C ATOM 464 CG GLU A 29 -4.107 4.687 -3.631 1.00 0.00 C ATOM 465 CD GLU A 29 -5.222 4.843 -2.584 1.00 0.00 C ATOM 466 OE1 GLU A 29 -5.004 4.551 -1.383 1.00 0.00 O ATOM 467 OE2 GLU A 29 -6.347 5.236 -2.973 1.00 0.00 O ATOM 0 H GLU A 29 -1.033 2.837 -3.988 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.550 3.942 -1.856 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.960 3.137 -4.607 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.271 2.532 -3.615 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.325 5.419 -3.429 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -4.511 4.917 -4.617 1.00 0.00 H new ATOM 474 N ARG A 30 -3.795 2.114 -0.679 1.00 0.00 N ATOM 475 CA ARG A 30 -4.212 1.238 0.428 1.00 0.00 C ATOM 476 C ARG A 30 -5.744 1.112 0.552 1.00 0.00 C ATOM 477 O ARG A 30 -6.453 1.915 -0.060 1.00 0.00 O ATOM 478 CB ARG A 30 -3.480 1.652 1.722 1.00 0.00 C ATOM 479 CG ARG A 30 -4.153 2.704 2.608 1.00 0.00 C ATOM 480 CD ARG A 30 -4.463 4.025 1.891 1.00 0.00 C ATOM 481 NE ARG A 30 -5.615 4.701 2.495 1.00 0.00 N ATOM 482 CZ ARG A 30 -6.547 5.397 1.857 1.00 0.00 C ATOM 483 NH1 ARG A 30 -6.533 5.668 0.571 1.00 0.00 N ATOM 484 NH2 ARG A 30 -7.582 5.844 2.517 1.00 0.00 N ATOM 0 H ARG A 30 -4.289 3.006 -0.657 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.904 0.216 0.210 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.325 0.756 2.322 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.494 2.025 1.446 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.082 2.291 3.002 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.508 2.910 3.462 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.591 4.678 1.934 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.664 3.831 0.837 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.710 4.629 3.508 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.765 5.335 -0.012 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.290 6.211 0.156 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.669 5.657 3.516 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.303 6.380 2.033 1.00 0.00 H new ATOM 498 N PRO A 31 -6.290 0.097 1.259 1.00 0.00 N ATOM 499 CA PRO A 31 -7.724 -0.003 1.568 1.00 0.00 C ATOM 500 C PRO A 31 -8.322 1.284 2.167 1.00 0.00 C ATOM 501 O PRO A 31 -7.601 2.197 2.573 1.00 0.00 O ATOM 502 CB PRO A 31 -7.867 -1.180 2.539 1.00 0.00 C ATOM 503 CG PRO A 31 -6.625 -2.020 2.269 1.00 0.00 C ATOM 504 CD PRO A 31 -5.574 -0.964 1.942 1.00 0.00 C ATOM 0 HA PRO A 31 -8.285 -0.157 0.646 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.906 -0.843 3.575 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.781 -1.744 2.353 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.343 -2.617 3.136 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.776 -2.712 1.440 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.095 -0.594 2.848 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.787 -1.376 1.310 1.00 0.00 H new ATOM 512 N SER A 32 -9.654 1.323 2.306 1.00 0.00 N ATOM 513 CA SER A 32 -10.447 2.529 2.642 1.00 0.00 C ATOM 514 C SER A 32 -10.414 3.543 1.475 1.00 0.00 C ATOM 515 O SER A 32 -9.958 3.192 0.385 1.00 0.00 O ATOM 516 CB SER A 32 -10.084 3.129 4.018 1.00 0.00 C ATOM 517 OG SER A 32 -8.841 3.796 3.977 1.00 0.00 O ATOM 0 H SER A 32 -10.235 0.493 2.185 1.00 0.00 H new ATOM 0 HA SER A 32 -11.487 2.226 2.761 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.862 3.826 4.330 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.049 2.336 4.765 1.00 0.00 H new ATOM 0 HG SER A 32 -8.144 3.172 3.684 1.00 0.00 H new ATOM 523 N GLY A 33 -10.941 4.764 1.664 1.00 0.00 N ATOM 524 CA GLY A 33 -11.085 5.792 0.616 1.00 0.00 C ATOM 525 C GLY A 33 -9.781 6.161 -0.085 1.00 0.00 C ATOM 526 O GLY A 33 -9.565 5.698 -1.223 1.00 0.00 O ATOM 527 OXT GLY A 33 -8.961 6.873 0.528 1.00 0.00 O ATOM 0 H GLY A 33 -11.288 5.073 2.572 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -11.797 5.437 -0.129 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.511 6.691 1.061 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 12.228 1.625 -1.040 1.00 0.00 C HETATM 533 C2 NAG A 101 11.665 2.913 -1.682 1.00 0.00 C HETATM 534 C3 NAG A 101 10.607 2.436 -2.694 1.00 0.00 C HETATM 535 C4 NAG A 101 11.322 1.641 -3.780 1.00 0.00 C HETATM 536 C5 NAG A 101 12.016 0.410 -3.189 1.00 0.00 C HETATM 537 C6 NAG A 101 12.839 -0.397 -4.193 1.00 0.00 C HETATM 538 C7 NAG A 101 10.821 5.105 -0.948 1.00 0.00 C HETATM 539 C8 NAG A 101 10.353 5.960 0.239 1.00 0.00 C HETATM 540 N2 NAG A 101 11.103 3.830 -0.687 1.00 0.00 N HETATM 541 O3 NAG A 101 9.930 3.537 -3.351 1.00 0.00 O HETATM 542 O4 NAG A 101 10.310 1.240 -4.707 1.00 0.00 O HETATM 543 O5 NAG A 101 12.905 0.834 -2.074 1.00 0.00 O HETATM 544 O6 NAG A 101 14.050 0.324 -4.461 1.00 0.00 O HETATM 545 O7 NAG A 101 10.907 5.552 -2.089 1.00 0.00 O HETATM 0 HO6 NAG A 101 14.330 0.804 -3.654 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.797 0.495 -4.329 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.445 4.361 -3.223 1.00 0.00 H new HETATM 0 HN2 NAG A 101 10.919 3.475 0.251 1.00 0.00 H new HETATM 0 H83 NAG A 101 9.442 5.533 0.658 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.130 5.978 1.003 1.00 0.00 H new HETATM 0 H81 NAG A 101 10.155 6.977 -0.101 1.00 0.00 H new HETATM 0 H62 NAG A 101 13.065 -1.385 -3.792 1.00 0.00 H new HETATM 0 H61 NAG A 101 12.275 -0.548 -5.113 1.00 0.00 H new HETATM 0 H5 NAG A 101 11.216 -0.247 -2.846 1.00 0.00 H new HETATM 0 H4 NAG A 101 12.095 2.241 -4.260 1.00 0.00 H new HETATM 0 H3 NAG A 101 9.868 1.849 -2.149 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.452 3.489 -2.169 1.00 0.00 H new