USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 268 hydrogens (11 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 GAL C1 :(H bumps) USER MOD Set 1.1: A 15 THR OG1 : rot 166:sc= 1.14 USER MOD Set 1.2: A 101 GAL O2 : rot 180:sc= 1.02 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 178:sc= 1.13 (180deg=1.05) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -130:sc= 0 (180deg=-0.0102) 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 20 ASN : amide:sc= 0.995 K(o=0.99,f=-7.1!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.0939 X(o=0.094,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 101 GAL O3 : rot 85:sc= 0.038 USER MOD Single : A 101 GAL O4 : rot 140:sc= 0.856 USER MOD Single : A 101 GAL O6 : rot 180:sc= 0.726 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.511 -4.726 4.000 1.00 0.00 N ATOM 2 CA LYS A 1 -10.096 -4.306 4.188 1.00 0.00 C ATOM 3 C LYS A 1 -9.545 -3.650 2.913 1.00 0.00 C ATOM 4 O LYS A 1 -9.540 -2.421 2.813 1.00 0.00 O ATOM 5 CB LYS A 1 -9.229 -5.468 4.734 1.00 0.00 C ATOM 6 CG LYS A 1 -7.776 -5.062 5.038 1.00 0.00 C ATOM 7 CD LYS A 1 -6.926 -6.264 5.470 1.00 0.00 C ATOM 8 CE LYS A 1 -5.481 -5.818 5.720 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.599 -6.970 6.021 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.861 -5.166 4.874 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.093 -3.894 3.774 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.569 -5.411 3.220 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.054 -3.535 4.957 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.687 -5.856 5.644 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.226 -6.281 4.007 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.334 -4.604 4.153 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.767 -4.309 5.826 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.341 -6.707 6.375 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.950 -7.034 4.698 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.105 -5.291 4.843 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.456 -5.113 6.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.623 -6.635 6.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.924 -7.438 6.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.630 -7.647 5.232 1.00 0.00 H new ATOM 25 N LEU A 2 -9.112 -4.446 1.928 1.00 0.00 N ATOM 26 CA LEU A 2 -8.521 -4.032 0.644 1.00 0.00 C ATOM 27 C LEU A 2 -9.254 -4.690 -0.554 1.00 0.00 C ATOM 28 O LEU A 2 -9.968 -5.679 -0.349 1.00 0.00 O ATOM 29 CB LEU A 2 -7.022 -4.401 0.668 1.00 0.00 C ATOM 30 CG LEU A 2 -6.162 -3.493 1.566 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.809 -4.143 1.844 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.902 -2.149 0.898 1.00 0.00 C ATOM 0 H LEU A 2 -9.167 -5.461 2.009 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.632 -2.956 0.513 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.919 -5.432 1.008 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.633 -4.360 -0.349 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.713 -3.346 2.495 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.214 -3.487 2.480 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.961 -5.098 2.348 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.285 -4.309 0.903 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.292 -1.528 1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.376 -2.306 -0.044 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.851 -1.649 0.704 1.00 0.00 H new ATOM 44 N PRO A 3 -9.106 -4.174 -1.795 1.00 0.00 N ATOM 45 CA PRO A 3 -9.749 -4.744 -2.987 1.00 0.00 C ATOM 46 C PRO A 3 -9.167 -6.123 -3.379 1.00 0.00 C ATOM 47 O PRO A 3 -8.136 -6.531 -2.832 1.00 0.00 O ATOM 48 CB PRO A 3 -9.576 -3.703 -4.106 1.00 0.00 C ATOM 49 CG PRO A 3 -9.059 -2.446 -3.412 1.00 0.00 C ATOM 50 CD PRO A 3 -8.361 -2.982 -2.169 1.00 0.00 C ATOM 0 HA PRO A 3 -10.803 -4.941 -2.794 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.873 -4.052 -4.862 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.521 -3.511 -4.614 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.371 -1.891 -4.050 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.872 -1.768 -3.154 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.317 -3.219 -2.375 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.368 -2.246 -1.365 1.00 0.00 H new ATOM 58 N PRO A 4 -9.775 -6.851 -4.340 1.00 0.00 N ATOM 59 CA PRO A 4 -9.370 -8.211 -4.708 1.00 0.00 C ATOM 60 C PRO A 4 -7.873 -8.362 -5.034 1.00 0.00 C ATOM 61 O PRO A 4 -7.336 -7.703 -5.930 1.00 0.00 O ATOM 62 CB PRO A 4 -10.263 -8.603 -5.891 1.00 0.00 C ATOM 63 CG PRO A 4 -11.538 -7.805 -5.624 1.00 0.00 C ATOM 64 CD PRO A 4 -10.999 -6.496 -5.047 1.00 0.00 C ATOM 0 HA PRO A 4 -9.502 -8.878 -3.856 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.811 -8.337 -6.846 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.454 -9.676 -5.917 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.111 -7.640 -6.536 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.197 -8.316 -4.922 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.799 -5.773 -5.838 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.722 -6.038 -4.372 1.00 0.00 H new ATOM 72 N GLY A 5 -7.200 -9.245 -4.291 1.00 0.00 N ATOM 73 CA GLY A 5 -5.772 -9.559 -4.422 1.00 0.00 C ATOM 74 C GLY A 5 -4.798 -8.608 -3.716 1.00 0.00 C ATOM 75 O GLY A 5 -3.632 -8.973 -3.550 1.00 0.00 O ATOM 0 H GLY A 5 -7.652 -9.783 -3.552 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.607 -10.565 -4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.522 -9.578 -5.483 1.00 0.00 H new ATOM 79 N TRP A 6 -5.230 -7.421 -3.278 1.00 0.00 N ATOM 80 CA TRP A 6 -4.377 -6.444 -2.590 1.00 0.00 C ATOM 81 C TRP A 6 -4.076 -6.788 -1.122 1.00 0.00 C ATOM 82 O TRP A 6 -4.971 -7.164 -0.362 1.00 0.00 O ATOM 83 CB TRP A 6 -4.971 -5.034 -2.692 1.00 0.00 C ATOM 84 CG TRP A 6 -4.965 -4.404 -4.051 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.952 -4.526 -4.966 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.855 -3.771 -4.760 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.584 -3.907 -6.143 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.283 -3.459 -6.086 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.529 -3.425 -4.419 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.439 -2.861 -7.030 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.678 -2.799 -5.352 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.128 -2.521 -6.656 1.00 0.00 C ATOM 0 H TRP A 6 -6.194 -7.107 -3.392 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.420 -6.482 -3.110 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.001 -5.071 -2.337 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.423 -4.383 -2.011 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.891 -5.033 -4.800 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.196 -3.796 -6.951 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.161 -3.644 -3.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.791 -2.664 -8.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.672 -2.531 -5.064 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.467 -2.048 -7.367 1.00 0.00 H new ATOM 103 N GLU A 7 -2.828 -6.578 -0.704 1.00 0.00 N ATOM 104 CA GLU A 7 -2.354 -6.640 0.685 1.00 0.00 C ATOM 105 C GLU A 7 -1.235 -5.620 0.959 1.00 0.00 C ATOM 106 O GLU A 7 -0.599 -5.105 0.033 1.00 0.00 O ATOM 107 CB GLU A 7 -1.889 -8.069 1.049 1.00 0.00 C ATOM 108 CG GLU A 7 -2.930 -8.872 1.847 1.00 0.00 C ATOM 109 CD GLU A 7 -3.312 -8.245 3.206 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.684 -7.255 3.655 1.00 0.00 O ATOM 111 OE2 GLU A 7 -4.262 -8.742 3.857 1.00 0.00 O ATOM 0 H GLU A 7 -2.079 -6.348 -1.357 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.199 -6.378 1.322 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.651 -8.609 0.132 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.969 -8.006 1.630 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.831 -8.978 1.243 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.543 -9.876 2.020 1.00 0.00 H new ATOM 118 N LYS A 8 -0.972 -5.333 2.240 1.00 0.00 N ATOM 119 CA LYS A 8 0.192 -4.540 2.672 1.00 0.00 C ATOM 120 C LYS A 8 1.515 -5.288 2.510 1.00 0.00 C ATOM 121 O LYS A 8 1.591 -6.510 2.677 1.00 0.00 O ATOM 122 CB LYS A 8 0.014 -3.991 4.096 1.00 0.00 C ATOM 123 CG LYS A 8 -0.902 -2.759 4.069 1.00 0.00 C ATOM 124 CD LYS A 8 -1.173 -2.175 5.462 1.00 0.00 C ATOM 125 CE LYS A 8 0.073 -1.495 6.047 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.206 -0.917 7.387 1.00 0.00 N ATOM 0 H LYS A 8 -1.562 -5.645 3.012 1.00 0.00 H new ATOM 0 HA LYS A 8 0.244 -3.684 1.999 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.413 -4.759 4.741 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.984 -3.725 4.517 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.448 -1.991 3.442 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.850 -3.030 3.605 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.987 -1.452 5.401 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.502 -2.970 6.132 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.884 -2.220 6.123 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.411 -0.708 5.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.655 -0.465 7.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.963 -0.208 7.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.505 -1.673 8.036 1.00 0.00 H new ATOM 140 N ARG A 9 2.561 -4.536 2.173 1.00 0.00 N ATOM 141 CA ARG A 9 3.930 -4.994 1.879 1.00 0.00 C ATOM 142 C ARG A 9 4.947 -3.970 2.406 1.00 0.00 C ATOM 143 O ARG A 9 4.573 -2.849 2.755 1.00 0.00 O ATOM 144 CB ARG A 9 4.044 -5.193 0.349 1.00 0.00 C ATOM 145 CG ARG A 9 4.937 -6.373 -0.075 1.00 0.00 C ATOM 146 CD ARG A 9 4.200 -7.722 -0.162 1.00 0.00 C ATOM 147 NE ARG A 9 3.456 -8.045 1.071 1.00 0.00 N ATOM 148 CZ ARG A 9 3.530 -9.119 1.832 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.768 -9.193 2.883 1.00 0.00 N ATOM 150 NH2 ARG A 9 4.334 -10.116 1.588 1.00 0.00 N ATOM 0 H ARG A 9 2.476 -3.523 2.091 1.00 0.00 H new ATOM 0 HA ARG A 9 4.146 -5.940 2.376 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.045 -5.344 -0.061 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.436 -4.278 -0.096 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.378 -6.149 -1.046 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.759 -6.466 0.635 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.508 -7.700 -1.004 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.922 -8.513 -0.364 1.00 0.00 H new ATOM 0 HE ARG A 9 2.790 -7.336 1.378 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.129 -8.429 3.105 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.809 -10.015 3.486 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.947 -10.089 0.774 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.350 -10.923 2.212 1.00 0.00 H new ATOM 164 N MET A 10 6.229 -4.330 2.473 1.00 0.00 N ATOM 165 CA MET A 10 7.273 -3.462 3.040 1.00 0.00 C ATOM 166 C MET A 10 8.666 -3.777 2.475 1.00 0.00 C ATOM 167 O MET A 10 9.056 -4.939 2.339 1.00 0.00 O ATOM 168 CB MET A 10 7.266 -3.581 4.577 1.00 0.00 C ATOM 169 CG MET A 10 8.127 -2.508 5.258 1.00 0.00 C ATOM 170 SD MET A 10 8.243 -2.644 7.063 1.00 0.00 S ATOM 171 CE MET A 10 9.389 -4.045 7.202 1.00 0.00 C ATOM 0 H MET A 10 6.577 -5.228 2.138 1.00 0.00 H new ATOM 0 HA MET A 10 7.046 -2.435 2.753 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.241 -3.502 4.939 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.630 -4.568 4.863 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.133 -2.553 4.841 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.722 -1.527 5.009 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.978 -4.784 7.890 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.528 -4.500 6.221 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.350 -3.693 7.578 1.00 0.00 H new ATOM 181 N PHE A 11 9.409 -2.720 2.149 1.00 0.00 N ATOM 182 CA PHE A 11 10.800 -2.749 1.694 1.00 0.00 C ATOM 183 C PHE A 11 11.846 -3.041 2.787 1.00 0.00 C ATOM 184 O PHE A 11 11.584 -2.845 3.977 1.00 0.00 O ATOM 185 CB PHE A 11 11.107 -1.441 0.952 1.00 0.00 C ATOM 186 CG PHE A 11 10.413 -1.268 -0.384 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.806 -2.031 -1.502 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.388 -0.313 -0.518 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.173 -1.836 -2.744 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.760 -0.116 -1.758 1.00 0.00 C ATOM 191 CZ PHE A 11 9.150 -0.879 -2.872 1.00 0.00 C ATOM 0 H PHE A 11 9.038 -1.771 2.197 1.00 0.00 H new ATOM 0 HA PHE A 11 10.889 -3.603 1.022 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.831 -0.606 1.596 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.184 -1.378 0.793 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.592 -2.765 -1.406 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.083 0.271 0.338 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.473 -2.422 -3.600 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.977 0.622 -1.856 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.665 -0.731 -3.825 1.00 0.00 H new ATOM 201 N ALA A 12 13.061 -3.443 2.397 1.00 0.00 N ATOM 202 CA ALA A 12 14.171 -3.713 3.323 1.00 0.00 C ATOM 203 C ALA A 12 14.637 -2.474 4.129 1.00 0.00 C ATOM 204 O ALA A 12 15.205 -2.615 5.216 1.00 0.00 O ATOM 205 CB ALA A 12 15.327 -4.307 2.506 1.00 0.00 C ATOM 0 H ALA A 12 13.306 -3.592 1.418 1.00 0.00 H new ATOM 0 HA ALA A 12 13.819 -4.415 4.079 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.168 -4.519 3.166 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.999 -5.230 2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.636 -3.594 1.742 1.00 0.00 H new ATOM 211 N ASN A 13 14.372 -1.263 3.624 1.00 0.00 N ATOM 212 CA ASN A 13 14.605 0.019 4.310 1.00 0.00 C ATOM 213 C ASN A 13 13.527 0.387 5.363 1.00 0.00 C ATOM 214 O ASN A 13 13.672 1.397 6.057 1.00 0.00 O ATOM 215 CB ASN A 13 14.771 1.131 3.249 1.00 0.00 C ATOM 216 CG ASN A 13 13.562 1.312 2.338 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.469 0.857 2.657 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.751 1.972 1.206 1.00 0.00 N ATOM 0 H ASN A 13 13.975 -1.142 2.692 1.00 0.00 H new ATOM 0 HA ASN A 13 15.521 -0.087 4.891 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.974 2.074 3.756 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.643 0.905 2.636 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.676 2.336 0.976 1.00 0.00 H new ATOM 224 N GLY A 14 12.451 -0.403 5.490 1.00 0.00 N ATOM 225 CA GLY A 14 11.337 -0.161 6.417 1.00 0.00 C ATOM 226 C GLY A 14 10.191 0.706 5.867 1.00 0.00 C ATOM 227 O GLY A 14 9.368 1.184 6.652 1.00 0.00 O ATOM 0 H GLY A 14 12.329 -1.250 4.936 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.926 -1.123 6.722 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.731 0.316 7.314 1.00 0.00 H new ATOM 231 N THR A 15 10.100 0.909 4.546 1.00 0.00 N ATOM 232 CA THR A 15 9.047 1.723 3.904 1.00 0.00 C ATOM 233 C THR A 15 7.913 0.791 3.466 1.00 0.00 C ATOM 234 O THR A 15 8.148 -0.222 2.805 1.00 0.00 O ATOM 235 CB THR A 15 9.621 2.445 2.671 1.00 0.00 C ATOM 236 OG1 THR A 15 10.494 3.469 3.100 1.00 0.00 O ATOM 237 CG2 THR A 15 8.569 3.100 1.771 1.00 0.00 C ATOM 0 H THR A 15 10.762 0.510 3.880 1.00 0.00 H new ATOM 0 HA THR A 15 8.675 2.468 4.608 1.00 0.00 H new ATOM 0 HB THR A 15 10.120 1.672 2.087 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.031 3.780 2.341 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.062 3.585 0.928 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.882 2.339 1.401 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.013 3.843 2.343 1.00 0.00 H new ATOM 245 N VAL A 16 6.672 1.146 3.810 1.00 0.00 N ATOM 246 CA VAL A 16 5.463 0.331 3.570 1.00 0.00 C ATOM 247 C VAL A 16 4.806 0.768 2.255 1.00 0.00 C ATOM 248 O VAL A 16 4.798 1.951 1.903 1.00 0.00 O ATOM 249 CB VAL A 16 4.477 0.491 4.751 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.062 -0.046 4.491 1.00 0.00 C ATOM 251 CG2 VAL A 16 5.006 -0.241 5.990 1.00 0.00 C ATOM 0 H VAL A 16 6.468 2.030 4.276 1.00 0.00 H new ATOM 0 HA VAL A 16 5.740 -0.720 3.493 1.00 0.00 H new ATOM 0 HB VAL A 16 4.406 1.569 4.895 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.445 0.111 5.376 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.623 0.481 3.644 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.113 -1.112 4.269 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.302 -0.119 6.813 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.121 -1.301 5.765 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.972 0.177 6.275 1.00 0.00 H new ATOM 261 N TYR A 17 4.232 -0.201 1.542 1.00 0.00 N ATOM 262 CA TYR A 17 3.478 -0.015 0.300 1.00 0.00 C ATOM 263 C TYR A 17 2.359 -1.071 0.194 1.00 0.00 C ATOM 264 O TYR A 17 2.187 -1.915 1.079 1.00 0.00 O ATOM 265 CB TYR A 17 4.450 -0.073 -0.897 1.00 0.00 C ATOM 266 CG TYR A 17 5.159 -1.395 -1.160 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.296 -1.756 -0.409 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.739 -2.221 -2.225 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.037 -2.905 -0.748 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.470 -3.378 -2.559 1.00 0.00 C ATOM 271 CZ TYR A 17 6.636 -3.709 -1.837 1.00 0.00 C ATOM 272 OH TYR A 17 7.369 -4.798 -2.191 1.00 0.00 O ATOM 0 H TYR A 17 4.281 -1.180 1.826 1.00 0.00 H new ATOM 0 HA TYR A 17 2.996 0.962 0.296 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.894 0.196 -1.795 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.211 0.694 -0.751 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.601 -1.149 0.430 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.853 -1.965 -2.787 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.913 -3.171 -0.174 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.138 -4.012 -3.368 1.00 0.00 H new ATOM 0 HH TYR A 17 6.950 -5.238 -2.960 1.00 0.00 H new ATOM 282 N TYR A 18 1.585 -1.024 -0.889 1.00 0.00 N ATOM 283 CA TYR A 18 0.512 -1.967 -1.211 1.00 0.00 C ATOM 284 C TYR A 18 0.844 -2.811 -2.446 1.00 0.00 C ATOM 285 O TYR A 18 1.403 -2.295 -3.419 1.00 0.00 O ATOM 286 CB TYR A 18 -0.827 -1.228 -1.339 1.00 0.00 C ATOM 287 CG TYR A 18 -1.290 -0.579 -0.045 1.00 0.00 C ATOM 288 CD1 TYR A 18 -2.128 -1.276 0.848 1.00 0.00 C ATOM 289 CD2 TYR A 18 -0.858 0.725 0.272 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.539 -0.664 2.049 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.242 1.326 1.487 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.086 0.630 2.379 1.00 0.00 C ATOM 293 OH TYR A 18 -2.461 1.195 3.557 1.00 0.00 O ATOM 0 H TYR A 18 1.692 -0.297 -1.597 1.00 0.00 H new ATOM 0 HA TYR A 18 0.417 -2.674 -0.387 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.737 -0.461 -2.108 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.589 -1.930 -1.676 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.455 -2.278 0.612 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.230 1.266 -0.420 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.204 -1.188 2.720 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.891 2.317 1.735 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.063 2.087 3.633 1.00 0.00 H new ATOM 303 N PHE A 19 0.508 -4.099 -2.421 1.00 0.00 N ATOM 304 CA PHE A 19 0.865 -5.065 -3.462 1.00 0.00 C ATOM 305 C PHE A 19 -0.263 -6.052 -3.780 1.00 0.00 C ATOM 306 O PHE A 19 -0.890 -6.590 -2.866 1.00 0.00 O ATOM 307 CB PHE A 19 2.164 -5.780 -3.071 1.00 0.00 C ATOM 308 CG PHE A 19 2.577 -6.841 -4.067 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.125 -6.418 -5.287 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.375 -8.215 -3.825 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.472 -7.352 -6.272 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.750 -9.155 -4.803 1.00 0.00 C ATOM 313 CZ PHE A 19 3.296 -8.726 -6.027 1.00 0.00 C ATOM 0 H PHE A 19 -0.032 -4.511 -1.660 1.00 0.00 H new ATOM 0 HA PHE A 19 1.027 -4.514 -4.389 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.963 -5.045 -2.979 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.039 -6.239 -2.090 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.281 -5.365 -5.468 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.935 -8.544 -2.895 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.874 -7.018 -7.217 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.618 -10.210 -4.613 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.579 -9.450 -6.777 1.00 0.00 H new ATOM 323 N ASN A 20 -0.521 -6.304 -5.065 1.00 0.00 N ATOM 324 CA ASN A 20 -1.527 -7.259 -5.517 1.00 0.00 C ATOM 325 C ASN A 20 -0.881 -8.614 -5.853 1.00 0.00 C ATOM 326 O ASN A 20 -0.108 -8.723 -6.806 1.00 0.00 O ATOM 327 CB ASN A 20 -2.284 -6.662 -6.709 1.00 0.00 C ATOM 328 CG ASN A 20 -3.554 -7.447 -6.978 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.539 -8.656 -7.146 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.687 -6.791 -7.025 1.00 0.00 N ATOM 0 H ASN A 20 -0.028 -5.842 -5.829 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.244 -7.449 -4.718 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.530 -5.620 -6.506 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.648 -6.673 -7.594 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.559 -7.290 -7.202 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.698 -5.781 -6.884 1.00 0.00 H new ATOM 337 N HIS A 21 -1.224 -9.664 -5.103 1.00 0.00 N ATOM 338 CA HIS A 21 -0.640 -11.001 -5.286 1.00 0.00 C ATOM 339 C HIS A 21 -1.165 -11.731 -6.540 1.00 0.00 C ATOM 340 O HIS A 21 -0.481 -12.608 -7.073 1.00 0.00 O ATOM 341 CB HIS A 21 -0.842 -11.822 -3.998 1.00 0.00 C ATOM 342 CG HIS A 21 -2.110 -12.647 -3.942 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.263 -13.934 -4.471 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.263 -12.305 -3.297 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.509 -14.325 -4.149 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.132 -13.365 -3.445 1.00 0.00 N ATOM 0 H HIS A 21 -1.913 -9.615 -4.352 1.00 0.00 H new ATOM 0 HA HIS A 21 0.428 -10.882 -5.468 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.011 -12.490 -3.876 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.836 -11.139 -3.148 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.457 -11.382 -2.772 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.946 -15.275 -4.418 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.084 -13.412 -3.082 1.00 0.00 H new ATOM 354 N ILE A 22 -2.352 -11.358 -7.034 1.00 0.00 N ATOM 355 CA ILE A 22 -3.017 -11.959 -8.199 1.00 0.00 C ATOM 356 C ILE A 22 -2.476 -11.371 -9.513 1.00 0.00 C ATOM 357 O ILE A 22 -2.258 -12.098 -10.485 1.00 0.00 O ATOM 358 CB ILE A 22 -4.550 -11.735 -8.088 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.085 -12.274 -6.736 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.280 -12.397 -9.270 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.604 -12.165 -6.541 1.00 0.00 C ATOM 0 H ILE A 22 -2.896 -10.602 -6.619 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.808 -13.029 -8.210 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.745 -10.663 -8.126 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.797 -13.321 -6.642 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.592 -11.734 -5.928 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.353 -12.229 -9.175 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.926 -11.963 -10.205 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.079 -13.468 -9.268 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.876 -12.569 -5.566 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.904 -11.119 -6.597 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.113 -12.730 -7.322 1.00 0.00 H new ATOM 373 N THR A 23 -2.235 -10.057 -9.532 1.00 0.00 N ATOM 374 CA THR A 23 -1.893 -9.263 -10.730 1.00 0.00 C ATOM 375 C THR A 23 -0.457 -8.737 -10.805 1.00 0.00 C ATOM 376 O THR A 23 -0.042 -8.217 -11.844 1.00 0.00 O ATOM 377 CB THR A 23 -2.906 -8.126 -10.951 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.615 -7.063 -10.076 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.367 -8.503 -10.699 1.00 0.00 C ATOM 0 H THR A 23 -2.273 -9.490 -8.685 1.00 0.00 H new ATOM 0 HA THR A 23 -1.956 -9.983 -11.546 1.00 0.00 H new ATOM 0 HB THR A 23 -2.804 -7.866 -12.005 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.259 -6.338 -10.217 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.003 -7.637 -10.881 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.655 -9.312 -11.370 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.486 -8.829 -9.666 1.00 0.00 H new ATOM 387 N ASN A 24 0.308 -8.871 -9.717 1.00 0.00 N ATOM 388 CA ASN A 24 1.647 -8.302 -9.512 1.00 0.00 C ATOM 389 C ASN A 24 1.719 -6.756 -9.575 1.00 0.00 C ATOM 390 O ASN A 24 2.815 -6.191 -9.640 1.00 0.00 O ATOM 391 CB ASN A 24 2.692 -9.023 -10.390 1.00 0.00 C ATOM 392 CG ASN A 24 2.740 -10.522 -10.135 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.048 -10.984 -9.044 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.484 -11.333 -11.138 1.00 0.00 N ATOM 0 H ASN A 24 -0.007 -9.409 -8.910 1.00 0.00 H new ATOM 0 HA ASN A 24 1.908 -8.501 -8.473 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.463 -8.845 -11.441 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.676 -8.595 -10.201 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.542 -12.343 -11.005 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.227 -10.952 -12.049 1.00 0.00 H new ATOM 401 N ALA A 25 0.576 -6.057 -9.541 1.00 0.00 N ATOM 402 CA ALA A 25 0.524 -4.597 -9.423 1.00 0.00 C ATOM 403 C ALA A 25 1.016 -4.106 -8.043 1.00 0.00 C ATOM 404 O ALA A 25 0.933 -4.826 -7.045 1.00 0.00 O ATOM 405 CB ALA A 25 -0.909 -4.132 -9.712 1.00 0.00 C ATOM 0 H ALA A 25 -0.344 -6.494 -9.595 1.00 0.00 H new ATOM 0 HA ALA A 25 1.203 -4.158 -10.154 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.963 -3.047 -9.628 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.193 -4.432 -10.721 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.591 -4.586 -8.993 1.00 0.00 H new ATOM 411 N SER A 26 1.497 -2.861 -7.971 1.00 0.00 N ATOM 412 CA SER A 26 1.983 -2.219 -6.737 1.00 0.00 C ATOM 413 C SER A 26 1.602 -0.732 -6.667 1.00 0.00 C ATOM 414 O SER A 26 1.478 -0.062 -7.698 1.00 0.00 O ATOM 415 CB SER A 26 3.500 -2.400 -6.577 1.00 0.00 C ATOM 416 OG SER A 26 4.220 -1.802 -7.643 1.00 0.00 O ATOM 0 H SER A 26 1.562 -2.253 -8.788 1.00 0.00 H new ATOM 0 HA SER A 26 1.487 -2.720 -5.905 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.820 -1.961 -5.632 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.736 -3.463 -6.531 1.00 0.00 H new ATOM 0 HG SER A 26 5.181 -1.937 -7.505 1.00 0.00 H new ATOM 422 N GLN A 27 1.414 -0.208 -5.451 1.00 0.00 N ATOM 423 CA GLN A 27 1.078 1.196 -5.177 1.00 0.00 C ATOM 424 C GLN A 27 1.677 1.725 -3.866 1.00 0.00 C ATOM 425 O GLN A 27 1.666 1.037 -2.845 1.00 0.00 O ATOM 426 CB GLN A 27 -0.448 1.398 -5.088 1.00 0.00 C ATOM 427 CG GLN A 27 -1.177 1.396 -6.437 1.00 0.00 C ATOM 428 CD GLN A 27 -2.672 1.728 -6.354 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.409 1.565 -7.319 1.00 0.00 O ATOM 430 NE2 GLN A 27 -3.187 2.280 -5.272 1.00 0.00 N ATOM 0 H GLN A 27 1.494 -0.767 -4.601 1.00 0.00 H new ATOM 0 HA GLN A 27 1.506 1.749 -6.013 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.869 0.611 -4.463 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.646 2.345 -4.585 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.694 2.116 -7.097 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.061 0.414 -6.897 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.603 2.431 -4.449 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.169 2.556 -5.258 1.00 0.00 H new ATOM 439 N PHE A 28 2.133 2.980 -3.876 1.00 0.00 N ATOM 440 CA PHE A 28 2.523 3.709 -2.661 1.00 0.00 C ATOM 441 C PHE A 28 1.356 4.296 -1.844 1.00 0.00 C ATOM 442 O PHE A 28 1.509 4.626 -0.666 1.00 0.00 O ATOM 443 CB PHE A 28 3.642 4.721 -2.950 1.00 0.00 C ATOM 444 CG PHE A 28 5.018 4.099 -3.103 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.806 3.840 -1.964 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.519 3.788 -4.382 1.00 0.00 C ATOM 447 CE1 PHE A 28 7.091 3.286 -2.104 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.803 3.229 -4.521 1.00 0.00 C ATOM 449 CZ PHE A 28 7.591 2.980 -3.384 1.00 0.00 C ATOM 0 H PHE A 28 2.244 3.525 -4.731 1.00 0.00 H new ATOM 0 HA PHE A 28 2.931 2.955 -1.989 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.398 5.265 -3.862 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.674 5.452 -2.142 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.422 4.068 -0.981 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.917 3.979 -5.258 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.695 3.095 -1.229 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.184 2.991 -5.503 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.578 2.555 -3.492 1.00 0.00 H new ATOM 459 N GLU A 29 0.180 4.408 -2.473 1.00 0.00 N ATOM 460 CA GLU A 29 -1.085 4.868 -1.879 1.00 0.00 C ATOM 461 C GLU A 29 -2.101 3.716 -1.742 1.00 0.00 C ATOM 462 O GLU A 29 -2.132 2.799 -2.572 1.00 0.00 O ATOM 463 CB GLU A 29 -1.630 6.039 -2.720 1.00 0.00 C ATOM 464 CG GLU A 29 -2.915 6.694 -2.191 1.00 0.00 C ATOM 465 CD GLU A 29 -2.736 7.270 -0.774 1.00 0.00 C ATOM 466 OE1 GLU A 29 -2.912 6.514 0.213 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.410 8.476 -0.640 1.00 0.00 O ATOM 0 H GLU A 29 0.078 4.169 -3.459 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.905 5.222 -0.864 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.856 6.803 -2.790 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.816 5.680 -3.732 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.220 7.491 -2.869 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.719 5.958 -2.183 1.00 0.00 H new ATOM 474 N ARG A 30 -2.947 3.767 -0.707 1.00 0.00 N ATOM 475 CA ARG A 30 -3.925 2.726 -0.353 1.00 0.00 C ATOM 476 C ARG A 30 -4.986 2.519 -1.465 1.00 0.00 C ATOM 477 O ARG A 30 -5.669 3.485 -1.821 1.00 0.00 O ATOM 478 CB ARG A 30 -4.510 3.083 1.029 1.00 0.00 C ATOM 479 CG ARG A 30 -5.569 2.097 1.545 1.00 0.00 C ATOM 480 CD ARG A 30 -6.998 2.572 1.239 1.00 0.00 C ATOM 481 NE ARG A 30 -7.849 1.469 0.776 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.489 0.564 1.485 1.00 0.00 C ATOM 483 NH1 ARG A 30 -9.197 -0.333 0.873 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.437 0.500 2.784 1.00 0.00 N ATOM 0 H ARG A 30 -2.972 4.562 -0.068 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.442 1.751 -0.278 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.696 3.134 1.752 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.953 4.078 0.976 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.407 1.120 1.090 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.452 1.970 2.621 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.433 3.017 2.134 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.967 3.352 0.478 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.959 1.394 -0.235 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.253 -0.331 -0.145 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.698 -1.041 1.410 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.878 1.175 3.306 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.955 -0.225 3.280 1.00 0.00 H new ATOM 498 N PRO A 31 -5.137 1.302 -2.033 1.00 0.00 N ATOM 499 CA PRO A 31 -6.006 1.032 -3.185 1.00 0.00 C ATOM 500 C PRO A 31 -7.483 0.868 -2.793 1.00 0.00 C ATOM 501 O PRO A 31 -7.802 0.282 -1.756 1.00 0.00 O ATOM 502 CB PRO A 31 -5.448 -0.250 -3.817 1.00 0.00 C ATOM 503 CG PRO A 31 -4.898 -1.007 -2.611 1.00 0.00 C ATOM 504 CD PRO A 31 -4.367 0.109 -1.715 1.00 0.00 C ATOM 0 HA PRO A 31 -6.000 1.872 -3.880 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -6.223 -0.818 -4.332 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.670 -0.035 -4.549 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.673 -1.590 -2.113 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.110 -1.704 -2.897 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.477 -0.154 -0.663 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.304 0.275 -1.892 1.00 0.00 H new ATOM 512 N SER A 32 -8.399 1.343 -3.643 1.00 0.00 N ATOM 513 CA SER A 32 -9.852 1.371 -3.369 1.00 0.00 C ATOM 514 C SER A 32 -10.740 0.965 -4.562 1.00 0.00 C ATOM 515 O SER A 32 -11.959 1.158 -4.527 1.00 0.00 O ATOM 516 CB SER A 32 -10.254 2.746 -2.812 1.00 0.00 C ATOM 517 OG SER A 32 -9.645 2.974 -1.549 1.00 0.00 O ATOM 0 H SER A 32 -8.155 1.726 -4.556 1.00 0.00 H new ATOM 0 HA SER A 32 -10.034 0.601 -2.619 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.957 3.528 -3.511 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.338 2.801 -2.714 1.00 0.00 H new ATOM 0 HG SER A 32 -9.911 3.855 -1.212 1.00 0.00 H new ATOM 523 N GLY A 33 -10.149 0.395 -5.623 1.00 0.00 N ATOM 524 CA GLY A 33 -10.846 -0.057 -6.839 1.00 0.00 C ATOM 525 C GLY A 33 -9.898 -0.616 -7.897 1.00 0.00 C ATOM 526 O GLY A 33 -9.775 -1.856 -7.986 1.00 0.00 O ATOM 527 OXT GLY A 33 -9.285 0.194 -8.626 1.00 0.00 O ATOM 0 H GLY A 33 -9.143 0.231 -5.661 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -11.574 -0.823 -6.571 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.403 0.778 -7.263 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 GAL A 101 12.742 2.073 0.166 1.00 0.00 C HETATM 533 C2 GAL A 101 12.470 3.535 -0.259 1.00 0.00 C HETATM 534 C3 GAL A 101 11.543 3.559 -1.488 1.00 0.00 C HETATM 535 C4 GAL A 101 12.114 2.713 -2.639 1.00 0.00 C HETATM 536 C5 GAL A 101 12.388 1.274 -2.156 1.00 0.00 C HETATM 537 C6 GAL A 101 12.981 0.339 -3.224 1.00 0.00 C HETATM 538 O2 GAL A 101 11.829 4.265 0.821 1.00 0.00 O HETATM 539 O3 GAL A 101 11.375 4.930 -1.947 1.00 0.00 O HETATM 540 O4 GAL A 101 13.348 3.322 -3.097 1.00 0.00 O HETATM 541 O5 GAL A 101 13.273 1.303 -0.965 1.00 0.00 O HETATM 542 O6 GAL A 101 14.307 0.779 -3.578 1.00 0.00 O HETATM 0 HO6 GAL A 101 14.680 0.179 -4.257 1.00 0.00 H new HETATM 0 HO4 GAL A 101 14.005 2.622 -3.295 1.00 0.00 H new HETATM 0 HO3 GAL A 101 12.114 5.168 -2.545 1.00 0.00 H new HETATM 0 HO2 GAL A 101 11.664 5.189 0.539 1.00 0.00 H new HETATM 0 H62 GAL A 101 13.016 -0.683 -2.846 1.00 0.00 H new HETATM 0 H61 GAL A 101 12.343 0.331 -4.108 1.00 0.00 H new HETATM 0 H5 GAL A 101 11.413 0.856 -1.907 1.00 0.00 H new HETATM 0 H4 GAL A 101 11.394 2.673 -3.456 1.00 0.00 H new HETATM 0 H3 GAL A 101 10.583 3.138 -1.191 1.00 0.00 H new HETATM 0 H2 GAL A 101 13.424 4.005 -0.501 1.00 0.00 H new