USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 271 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 19 TYR OH : rot 30:sc= 0.972 USER MOD Set 1.2: A 33 SER OG : rot -125:sc= 1.41 USER MOD Set 2.1: A 21 ASN : amide:sc= 1.85 K(o=2.1,f=-7.5!) USER MOD Set 2.2: A 24 THR OG1 : rot -45:sc= 0.236 USER MOD Set 3.1: A 14 ASN : amide:sc= 1.41 K(o=2.7,f=-10!) USER MOD Set 3.2: A 16 THR OG1 : rot 82:sc= 1.24 USER MOD Single : A 1 LYS N :NH3+ -171:sc= 1.3 (180deg=1.01) USER MOD Single : A 1 LYS NZ :NH3+ -149:sc= 3.33 (180deg=2.83) USER MOD Single : A 8 LYS NZ :NH3+ -108:sc= 2.04 (180deg=-1.53) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -43:sc= 0.942 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HE2:sc= -0.349 K(o=-0.35,f=-2.5) USER MOD Single : A 25 ASN : amide:sc= 1.09 K(o=1.1,f=-0.13) USER MOD Single : A 27 SER OG : rot 26:sc= 0.479 USER MOD Single : A 28 GLN : amide:sc= 0.779 K(o=0.78,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.724 -0.012 -2.908 1.00 0.00 N ATOM 2 CA LYS A 1 -11.348 0.884 -4.026 1.00 0.00 C ATOM 3 C LYS A 1 -11.019 0.023 -5.250 1.00 0.00 C ATOM 4 O LYS A 1 -11.950 -0.455 -5.883 1.00 0.00 O ATOM 5 CB LYS A 1 -10.241 1.907 -3.669 1.00 0.00 C ATOM 6 CG LYS A 1 -10.361 2.579 -2.294 1.00 0.00 C ATOM 7 CD LYS A 1 -9.375 3.758 -2.195 1.00 0.00 C ATOM 8 CE LYS A 1 -9.192 4.210 -0.742 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.023 3.561 -0.112 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.096 0.555 -2.119 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.454 -0.680 -3.229 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.887 -0.541 -2.590 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.200 1.522 -4.261 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.277 1.401 -3.721 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.234 2.685 -4.432 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.380 2.933 -2.141 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.154 1.854 -1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.411 3.465 -2.611 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.740 4.592 -2.794 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.069 5.293 -0.710 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.091 3.975 -0.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.199 3.442 0.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.866 2.630 -0.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.180 4.154 -0.251 1.00 0.00 H new ATOM 25 N LEU A 2 -9.733 -0.205 -5.549 1.00 0.00 N ATOM 26 CA LEU A 2 -9.254 -1.167 -6.541 1.00 0.00 C ATOM 27 C LEU A 2 -9.591 -2.635 -6.086 1.00 0.00 C ATOM 28 O LEU A 2 -10.046 -2.841 -4.958 1.00 0.00 O ATOM 29 CB LEU A 2 -7.742 -0.940 -6.856 1.00 0.00 C ATOM 30 CG LEU A 2 -7.198 0.468 -7.204 1.00 0.00 C ATOM 31 CD1 LEU A 2 -7.331 1.551 -6.122 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.707 0.324 -7.542 1.00 0.00 C ATOM 0 H LEU A 2 -8.973 0.295 -5.088 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.779 -1.007 -7.483 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.180 -1.294 -5.992 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.489 -1.594 -7.690 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.819 0.815 -8.030 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.913 2.487 -6.491 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.384 1.695 -5.878 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.791 1.240 -5.228 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.295 1.301 -7.792 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.177 -0.084 -6.682 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.590 -0.348 -8.393 1.00 0.00 H new ATOM 44 N PRO A 3 -9.385 -3.650 -6.949 1.00 0.00 N ATOM 45 CA PRO A 3 -9.813 -5.050 -6.815 1.00 0.00 C ATOM 46 C PRO A 3 -9.246 -5.951 -5.698 1.00 0.00 C ATOM 47 O PRO A 3 -8.164 -5.704 -5.154 1.00 0.00 O ATOM 48 CB PRO A 3 -9.277 -5.692 -8.107 1.00 0.00 C ATOM 49 CG PRO A 3 -9.386 -4.596 -9.145 1.00 0.00 C ATOM 50 CD PRO A 3 -8.891 -3.445 -8.292 1.00 0.00 C ATOM 0 HA PRO A 3 -10.880 -4.998 -6.596 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.246 -6.025 -7.987 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.863 -6.566 -8.389 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.761 -4.776 -10.020 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.405 -4.451 -9.505 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.802 -3.406 -8.297 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.246 -2.494 -8.689 1.00 0.00 H new ATOM 58 N PRO A 4 -9.924 -7.094 -5.449 1.00 0.00 N ATOM 59 CA PRO A 4 -9.400 -8.169 -4.615 1.00 0.00 C ATOM 60 C PRO A 4 -8.170 -8.734 -5.351 1.00 0.00 C ATOM 61 O PRO A 4 -8.153 -8.820 -6.581 1.00 0.00 O ATOM 62 CB PRO A 4 -10.529 -9.189 -4.448 1.00 0.00 C ATOM 63 CG PRO A 4 -11.395 -8.964 -5.684 1.00 0.00 C ATOM 64 CD PRO A 4 -11.248 -7.466 -5.942 1.00 0.00 C ATOM 0 HA PRO A 4 -9.084 -7.856 -3.620 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.146 -10.209 -4.406 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.090 -9.021 -3.529 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.049 -9.555 -6.532 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.434 -9.242 -5.505 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.344 -7.243 -7.005 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -12.027 -6.904 -5.427 1.00 0.00 H new ATOM 72 N GLY A 5 -7.115 -9.070 -4.608 1.00 0.00 N ATOM 73 CA GLY A 5 -5.801 -9.403 -5.163 1.00 0.00 C ATOM 74 C GLY A 5 -4.763 -8.328 -4.843 1.00 0.00 C ATOM 75 O GLY A 5 -3.589 -8.665 -4.702 1.00 0.00 O ATOM 0 H GLY A 5 -7.149 -9.119 -3.590 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.469 -10.361 -4.762 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.882 -9.521 -6.244 1.00 0.00 H new ATOM 79 N TRP A 6 -5.155 -7.052 -4.687 1.00 0.00 N ATOM 80 CA TRP A 6 -4.234 -6.049 -4.155 1.00 0.00 C ATOM 81 C TRP A 6 -3.986 -6.275 -2.655 1.00 0.00 C ATOM 82 O TRP A 6 -4.929 -6.284 -1.865 1.00 0.00 O ATOM 83 CB TRP A 6 -4.812 -4.670 -4.414 1.00 0.00 C ATOM 84 CG TRP A 6 -4.738 -4.211 -5.836 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.737 -4.214 -6.743 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.617 -3.567 -6.490 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.303 -3.622 -7.912 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.000 -3.192 -7.809 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.307 -3.269 -6.086 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.121 -2.551 -8.695 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.417 -2.642 -6.964 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.812 -2.275 -8.263 1.00 0.00 C ATOM 0 H TRP A 6 -6.085 -6.701 -4.918 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.270 -6.135 -4.656 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.856 -4.665 -4.100 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.287 -3.949 -3.787 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.725 -4.618 -6.579 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.877 -3.516 -8.748 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.983 -3.526 -5.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.443 -2.275 -9.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.408 -2.436 -6.639 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.114 -1.784 -8.925 1.00 0.00 H new ATOM 103 N GLU A 7 -2.716 -6.406 -2.255 1.00 0.00 N ATOM 104 CA GLU A 7 -2.309 -6.735 -0.883 1.00 0.00 C ATOM 105 C GLU A 7 -1.069 -5.915 -0.456 1.00 0.00 C ATOM 106 O GLU A 7 -0.223 -5.564 -1.279 1.00 0.00 O ATOM 107 CB GLU A 7 -2.071 -8.261 -0.822 1.00 0.00 C ATOM 108 CG GLU A 7 -2.481 -8.917 0.503 1.00 0.00 C ATOM 109 CD GLU A 7 -1.517 -8.581 1.635 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.422 -9.190 1.680 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.804 -7.640 2.412 1.00 0.00 O ATOM 0 H GLU A 7 -1.926 -6.284 -2.888 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.090 -6.467 -0.171 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.623 -8.735 -1.633 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.014 -8.458 -0.999 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.485 -8.589 0.773 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.523 -9.998 0.373 1.00 0.00 H new ATOM 118 N LYS A 8 -0.979 -5.584 0.838 1.00 0.00 N ATOM 119 CA LYS A 8 0.008 -4.691 1.468 1.00 0.00 C ATOM 120 C LYS A 8 1.450 -5.198 1.333 1.00 0.00 C ATOM 121 O LYS A 8 1.731 -6.375 1.571 1.00 0.00 O ATOM 122 CB LYS A 8 -0.441 -4.461 2.932 1.00 0.00 C ATOM 123 CG LYS A 8 0.622 -4.110 3.991 1.00 0.00 C ATOM 124 CD LYS A 8 1.488 -5.257 4.558 1.00 0.00 C ATOM 125 CE LYS A 8 0.765 -6.564 4.944 1.00 0.00 C ATOM 126 NZ LYS A 8 0.472 -7.434 3.778 1.00 0.00 N ATOM 0 H LYS A 8 -1.638 -5.957 1.521 1.00 0.00 H new ATOM 0 HA LYS A 8 0.033 -3.734 0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.179 -3.659 2.928 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.953 -5.364 3.265 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.293 -3.368 3.558 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.114 -3.630 4.828 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.252 -5.500 3.820 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.006 -4.884 5.442 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.379 -7.115 5.656 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.168 -6.320 5.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.549 -7.417 3.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.991 -7.087 2.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.768 -8.408 3.989 1.00 0.00 H new ATOM 140 N ARG A 9 2.389 -4.295 1.040 1.00 0.00 N ATOM 141 CA ARG A 9 3.842 -4.525 0.977 1.00 0.00 C ATOM 142 C ARG A 9 4.580 -3.318 1.577 1.00 0.00 C ATOM 143 O ARG A 9 3.966 -2.290 1.860 1.00 0.00 O ATOM 144 CB ARG A 9 4.266 -4.771 -0.487 1.00 0.00 C ATOM 145 CG ARG A 9 3.697 -6.040 -1.143 1.00 0.00 C ATOM 146 CD ARG A 9 4.179 -7.351 -0.509 1.00 0.00 C ATOM 147 NE ARG A 9 3.549 -8.530 -1.142 1.00 0.00 N ATOM 148 CZ ARG A 9 2.441 -9.150 -0.744 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.719 -8.693 0.244 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.032 -10.249 -1.329 1.00 0.00 N ATOM 0 H ARG A 9 2.146 -3.327 0.828 1.00 0.00 H new ATOM 0 HA ARG A 9 4.104 -5.409 1.559 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.964 -3.910 -1.083 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.354 -4.820 -0.527 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.609 -6.004 -1.092 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.967 -6.041 -2.199 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.263 -7.423 -0.603 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.951 -7.345 0.557 1.00 0.00 H new ATOM 0 HE ARG A 9 4.012 -8.907 -1.969 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.000 -7.842 0.730 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.874 -9.188 0.529 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.566 -10.643 -2.104 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.180 -10.710 -1.010 1.00 0.00 H new ATOM 164 N MET A 10 5.894 -3.445 1.787 1.00 0.00 N ATOM 165 CA MET A 10 6.725 -2.412 2.409 1.00 0.00 C ATOM 166 C MET A 10 8.036 -2.220 1.636 1.00 0.00 C ATOM 167 O MET A 10 8.684 -3.188 1.237 1.00 0.00 O ATOM 168 CB MET A 10 6.970 -2.785 3.878 1.00 0.00 C ATOM 169 CG MET A 10 7.688 -1.665 4.633 1.00 0.00 C ATOM 170 SD MET A 10 8.069 -2.052 6.362 1.00 0.00 S ATOM 171 CE MET A 10 6.475 -1.665 7.131 1.00 0.00 C ATOM 0 H MET A 10 6.417 -4.281 1.525 1.00 0.00 H new ATOM 0 HA MET A 10 6.205 -1.454 2.376 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.018 -2.999 4.363 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.565 -3.697 3.928 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.617 -1.430 4.113 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.070 -0.768 4.602 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.534 -1.849 8.204 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.231 -0.617 6.955 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.699 -2.296 6.697 1.00 0.00 H new ATOM 181 N PHE A 11 8.416 -0.962 1.404 1.00 0.00 N ATOM 182 CA PHE A 11 9.616 -0.585 0.671 1.00 0.00 C ATOM 183 C PHE A 11 10.882 -0.760 1.528 1.00 0.00 C ATOM 184 O PHE A 11 11.175 0.036 2.430 1.00 0.00 O ATOM 185 CB PHE A 11 9.472 0.842 0.133 1.00 0.00 C ATOM 186 CG PHE A 11 10.475 1.173 -0.956 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.781 1.573 -0.619 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.112 1.051 -2.311 1.00 0.00 C ATOM 189 CE1 PHE A 11 12.716 1.864 -1.628 1.00 0.00 C ATOM 190 CE2 PHE A 11 11.048 1.338 -3.321 1.00 0.00 C ATOM 191 CZ PHE A 11 12.349 1.746 -2.980 1.00 0.00 C ATOM 0 H PHE A 11 7.880 -0.159 1.732 1.00 0.00 H new ATOM 0 HA PHE A 11 9.731 -1.256 -0.180 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.463 0.976 -0.258 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.592 1.547 0.955 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.067 1.657 0.419 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.113 0.737 -2.575 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.715 2.178 -1.365 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.767 1.245 -4.360 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.066 1.969 -3.756 1.00 0.00 H new ATOM 201 N ARG A 12 11.642 -1.820 1.223 1.00 0.00 N ATOM 202 CA ARG A 12 12.951 -2.123 1.816 1.00 0.00 C ATOM 203 C ARG A 12 13.870 -0.893 1.898 1.00 0.00 C ATOM 204 O ARG A 12 13.945 -0.086 0.973 1.00 0.00 O ATOM 205 CB ARG A 12 13.622 -3.318 1.098 1.00 0.00 C ATOM 206 CG ARG A 12 13.399 -3.478 -0.423 1.00 0.00 C ATOM 207 CD ARG A 12 13.911 -2.339 -1.318 1.00 0.00 C ATOM 208 NE ARG A 12 15.384 -2.326 -1.426 1.00 0.00 N ATOM 209 CZ ARG A 12 16.196 -1.274 -1.407 1.00 0.00 C ATOM 210 NH1 ARG A 12 15.809 -0.088 -1.006 1.00 0.00 N ATOM 211 NH2 ARG A 12 17.444 -1.402 -1.792 1.00 0.00 N ATOM 0 H ARG A 12 11.353 -2.514 0.533 1.00 0.00 H new ATOM 0 HA ARG A 12 12.773 -2.420 2.850 1.00 0.00 H new ATOM 0 HB2 ARG A 12 14.696 -3.249 1.271 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.279 -4.232 1.582 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.879 -4.403 -0.742 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.330 -3.596 -0.600 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.477 -2.440 -2.313 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.570 -1.384 -0.917 1.00 0.00 H new ATOM 0 HE ARG A 12 15.833 -3.236 -1.528 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.849 0.056 -0.691 1.00 0.00 H new ATOM 0 HH12 ARG A 12 16.467 0.691 -1.008 1.00 0.00 H new ATOM 0 HH21 ARG A 12 17.791 -2.309 -2.106 1.00 0.00 H new ATOM 0 HH22 ARG A 12 18.067 -0.595 -1.778 1.00 0.00 H new ATOM 225 N SER A 13 14.584 -0.775 3.020 1.00 0.00 N ATOM 226 CA SER A 13 15.509 0.311 3.377 1.00 0.00 C ATOM 227 C SER A 13 14.874 1.664 3.757 1.00 0.00 C ATOM 228 O SER A 13 15.639 2.568 4.094 1.00 0.00 O ATOM 229 CB SER A 13 16.605 0.497 2.317 1.00 0.00 C ATOM 230 OG SER A 13 17.624 1.322 2.837 1.00 0.00 O ATOM 0 H SER A 13 14.530 -1.481 3.754 1.00 0.00 H new ATOM 0 HA SER A 13 15.953 -0.042 4.308 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.016 -0.471 2.030 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.184 0.944 1.417 1.00 0.00 H new ATOM 0 HG SER A 13 17.222 2.073 3.322 1.00 0.00 H new ATOM 236 N ASN A 14 13.541 1.835 3.719 1.00 0.00 N ATOM 237 CA ASN A 14 12.902 3.037 4.287 1.00 0.00 C ATOM 238 C ASN A 14 11.566 2.785 5.013 1.00 0.00 C ATOM 239 O ASN A 14 11.202 3.578 5.877 1.00 0.00 O ATOM 240 CB ASN A 14 12.813 4.164 3.239 1.00 0.00 C ATOM 241 CG ASN A 14 11.803 3.953 2.121 1.00 0.00 C ATOM 242 OD1 ASN A 14 10.705 3.445 2.310 1.00 0.00 O ATOM 243 ND2 ASN A 14 12.126 4.373 0.915 1.00 0.00 N ATOM 0 H ASN A 14 12.891 1.166 3.307 1.00 0.00 H new ATOM 0 HA ASN A 14 13.564 3.370 5.087 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.568 5.093 3.753 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.798 4.297 2.792 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.463 4.274 0.146 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.039 4.797 0.750 1.00 0.00 H new ATOM 250 N GLY A 15 10.858 1.687 4.715 1.00 0.00 N ATOM 251 CA GLY A 15 9.654 1.278 5.444 1.00 0.00 C ATOM 252 C GLY A 15 8.340 1.819 4.869 1.00 0.00 C ATOM 253 O GLY A 15 7.290 1.612 5.473 1.00 0.00 O ATOM 0 H GLY A 15 11.108 1.054 3.955 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.607 0.189 5.458 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.744 1.607 6.479 1.00 0.00 H new ATOM 257 N THR A 16 8.374 2.494 3.713 1.00 0.00 N ATOM 258 CA THR A 16 7.181 3.026 3.039 1.00 0.00 C ATOM 259 C THR A 16 6.217 1.892 2.697 1.00 0.00 C ATOM 260 O THR A 16 6.546 1.033 1.879 1.00 0.00 O ATOM 261 CB THR A 16 7.538 3.789 1.751 1.00 0.00 C ATOM 262 OG1 THR A 16 8.518 4.765 2.006 1.00 0.00 O ATOM 263 CG2 THR A 16 6.318 4.497 1.156 1.00 0.00 C ATOM 0 H THR A 16 9.241 2.689 3.213 1.00 0.00 H new ATOM 0 HA THR A 16 6.708 3.724 3.730 1.00 0.00 H new ATOM 0 HB THR A 16 7.911 3.047 1.044 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.404 4.346 2.009 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.610 5.024 0.248 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.551 3.761 0.917 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.923 5.211 1.879 1.00 0.00 H new ATOM 271 N VAL A 17 5.024 1.882 3.298 1.00 0.00 N ATOM 272 CA VAL A 17 4.010 0.871 2.976 1.00 0.00 C ATOM 273 C VAL A 17 3.298 1.252 1.679 1.00 0.00 C ATOM 274 O VAL A 17 3.011 2.417 1.413 1.00 0.00 O ATOM 275 CB VAL A 17 3.011 0.680 4.135 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.763 -0.139 3.768 1.00 0.00 C ATOM 277 CG2 VAL A 17 3.717 -0.056 5.282 1.00 0.00 C ATOM 0 H VAL A 17 4.737 2.558 4.006 1.00 0.00 H new ATOM 0 HA VAL A 17 4.508 -0.088 2.832 1.00 0.00 H new ATOM 0 HB VAL A 17 2.678 1.681 4.409 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.115 -0.225 4.640 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.224 0.360 2.963 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.064 -1.134 3.441 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.020 -0.197 6.108 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.065 -1.028 4.931 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.569 0.533 5.623 1.00 0.00 H new ATOM 287 N TYR A 18 3.024 0.226 0.877 1.00 0.00 N ATOM 288 CA TYR A 18 2.372 0.302 -0.427 1.00 0.00 C ATOM 289 C TYR A 18 1.556 -0.981 -0.666 1.00 0.00 C ATOM 290 O TYR A 18 1.455 -1.818 0.231 1.00 0.00 O ATOM 291 CB TYR A 18 3.440 0.570 -1.505 1.00 0.00 C ATOM 292 CG TYR A 18 4.337 -0.596 -1.879 1.00 0.00 C ATOM 293 CD1 TYR A 18 5.478 -0.894 -1.109 1.00 0.00 C ATOM 294 CD2 TYR A 18 4.055 -1.346 -3.037 1.00 0.00 C ATOM 295 CE1 TYR A 18 6.325 -1.953 -1.488 1.00 0.00 C ATOM 296 CE2 TYR A 18 4.886 -2.418 -3.409 1.00 0.00 C ATOM 297 CZ TYR A 18 6.026 -2.722 -2.634 1.00 0.00 C ATOM 298 OH TYR A 18 6.829 -3.760 -2.986 1.00 0.00 O ATOM 0 H TYR A 18 3.264 -0.732 1.133 1.00 0.00 H new ATOM 0 HA TYR A 18 1.664 1.129 -0.472 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.934 0.914 -2.407 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.072 1.389 -1.162 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.703 -0.311 -0.228 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.196 -1.097 -3.643 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.204 -2.177 -0.902 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.653 -3.006 -4.284 1.00 0.00 H new ATOM 0 HH TYR A 18 6.479 -4.183 -3.798 1.00 0.00 H new ATOM 308 N TYR A 19 0.959 -1.150 -1.849 1.00 0.00 N ATOM 309 CA TYR A 19 0.192 -2.341 -2.218 1.00 0.00 C ATOM 310 C TYR A 19 0.650 -2.948 -3.553 1.00 0.00 C ATOM 311 O TYR A 19 1.128 -2.278 -4.470 1.00 0.00 O ATOM 312 CB TYR A 19 -1.312 -2.024 -2.233 1.00 0.00 C ATOM 313 CG TYR A 19 -2.032 -2.273 -0.918 1.00 0.00 C ATOM 314 CD1 TYR A 19 -1.727 -1.519 0.231 1.00 0.00 C ATOM 315 CD2 TYR A 19 -3.020 -3.274 -0.840 1.00 0.00 C ATOM 316 CE1 TYR A 19 -2.387 -1.787 1.442 1.00 0.00 C ATOM 317 CE2 TYR A 19 -3.727 -3.506 0.352 1.00 0.00 C ATOM 318 CZ TYR A 19 -3.401 -2.761 1.503 1.00 0.00 C ATOM 319 OH TYR A 19 -4.078 -2.955 2.662 1.00 0.00 O ATOM 0 H TYR A 19 0.996 -0.450 -2.590 1.00 0.00 H new ATOM 0 HA TYR A 19 0.382 -3.099 -1.458 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.445 -0.979 -2.511 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.787 -2.623 -3.010 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.986 -0.735 0.182 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.238 -3.874 -1.711 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.114 -1.241 2.333 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.512 -4.247 0.386 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.116 -2.114 3.163 1.00 0.00 H new ATOM 329 N PHE A 20 0.448 -4.259 -3.650 1.00 0.00 N ATOM 330 CA PHE A 20 0.888 -5.131 -4.731 1.00 0.00 C ATOM 331 C PHE A 20 -0.252 -6.065 -5.119 1.00 0.00 C ATOM 332 O PHE A 20 -0.801 -6.773 -4.273 1.00 0.00 O ATOM 333 CB PHE A 20 2.101 -5.921 -4.240 1.00 0.00 C ATOM 334 CG PHE A 20 2.607 -7.006 -5.170 1.00 0.00 C ATOM 335 CD1 PHE A 20 3.455 -6.667 -6.240 1.00 0.00 C ATOM 336 CD2 PHE A 20 2.273 -8.358 -4.941 1.00 0.00 C ATOM 337 CE1 PHE A 20 3.988 -7.672 -7.065 1.00 0.00 C ATOM 338 CE2 PHE A 20 2.819 -9.363 -5.759 1.00 0.00 C ATOM 339 CZ PHE A 20 3.678 -9.021 -6.817 1.00 0.00 C ATOM 0 H PHE A 20 -0.060 -4.772 -2.929 1.00 0.00 H new ATOM 0 HA PHE A 20 1.167 -4.553 -5.612 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.915 -5.220 -4.054 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.849 -6.378 -3.283 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.697 -5.631 -6.428 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.599 -8.620 -4.139 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.635 -7.409 -7.889 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.578 -10.399 -5.574 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.101 -9.795 -7.440 1.00 0.00 H new ATOM 349 N ASN A 21 -0.634 -6.051 -6.394 1.00 0.00 N ATOM 350 CA ASN A 21 -1.632 -6.960 -6.922 1.00 0.00 C ATOM 351 C ASN A 21 -1.023 -8.351 -7.104 1.00 0.00 C ATOM 352 O ASN A 21 -0.379 -8.635 -8.112 1.00 0.00 O ATOM 353 CB ASN A 21 -2.217 -6.399 -8.214 1.00 0.00 C ATOM 354 CG ASN A 21 -3.407 -7.236 -8.626 1.00 0.00 C ATOM 355 OD1 ASN A 21 -3.233 -8.275 -9.247 1.00 0.00 O ATOM 356 ND2 ASN A 21 -4.613 -6.844 -8.269 1.00 0.00 N ATOM 0 H ASN A 21 -0.255 -5.405 -7.087 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.457 -7.060 -6.216 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.519 -5.362 -8.070 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.463 -6.405 -9.001 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.426 -7.411 -8.510 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.734 -5.973 -7.751 1.00 0.00 H new ATOM 363 N HIS A 22 -1.253 -9.239 -6.137 1.00 0.00 N ATOM 364 CA HIS A 22 -0.669 -10.578 -6.106 1.00 0.00 C ATOM 365 C HIS A 22 -1.210 -11.526 -7.199 1.00 0.00 C ATOM 366 O HIS A 22 -0.835 -12.699 -7.225 1.00 0.00 O ATOM 367 CB HIS A 22 -0.806 -11.145 -4.680 1.00 0.00 C ATOM 368 CG HIS A 22 -2.115 -11.846 -4.388 1.00 0.00 C ATOM 369 ND1 HIS A 22 -2.536 -13.023 -4.964 1.00 0.00 N ATOM 370 CD2 HIS A 22 -3.083 -11.453 -3.503 1.00 0.00 C ATOM 371 CE1 HIS A 22 -3.739 -13.327 -4.448 1.00 0.00 C ATOM 372 NE2 HIS A 22 -4.113 -12.397 -3.555 1.00 0.00 N ATOM 0 H HIS A 22 -1.860 -9.044 -5.341 1.00 0.00 H new ATOM 0 HA HIS A 22 0.389 -10.496 -6.354 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.010 -11.846 -4.505 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.683 -10.329 -3.968 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -2.026 -13.568 -5.659 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -3.056 -10.573 -2.878 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.322 -14.196 -4.714 1.00 0.00 H new ATOM 380 N ILE A 23 -2.110 -11.045 -8.070 1.00 0.00 N ATOM 381 CA ILE A 23 -2.729 -11.807 -9.160 1.00 0.00 C ATOM 382 C ILE A 23 -2.119 -11.400 -10.521 1.00 0.00 C ATOM 383 O ILE A 23 -2.057 -12.216 -11.436 1.00 0.00 O ATOM 384 CB ILE A 23 -4.270 -11.628 -9.085 1.00 0.00 C ATOM 385 CG1 ILE A 23 -4.807 -12.034 -7.686 1.00 0.00 C ATOM 386 CG2 ILE A 23 -4.985 -12.440 -10.174 1.00 0.00 C ATOM 387 CD1 ILE A 23 -6.329 -11.936 -7.509 1.00 0.00 C ATOM 0 H ILE A 23 -2.437 -10.080 -8.031 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.521 -12.872 -9.054 1.00 0.00 H new ATOM 0 HB ILE A 23 -4.481 -10.572 -9.252 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.500 -13.060 -7.482 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.330 -11.403 -6.936 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.062 -12.291 -10.091 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.647 -12.109 -11.156 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.755 -13.498 -10.049 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.598 -12.242 -6.498 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.649 -10.907 -7.674 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.822 -12.589 -8.229 1.00 0.00 H new ATOM 399 N THR A 24 -1.636 -10.155 -10.644 1.00 0.00 N ATOM 400 CA THR A 24 -1.065 -9.569 -11.877 1.00 0.00 C ATOM 401 C THR A 24 0.390 -9.104 -11.759 1.00 0.00 C ATOM 402 O THR A 24 1.022 -8.837 -12.778 1.00 0.00 O ATOM 403 CB THR A 24 -1.866 -8.333 -12.310 1.00 0.00 C ATOM 404 OG1 THR A 24 -1.798 -7.372 -11.285 1.00 0.00 O ATOM 405 CG2 THR A 24 -3.341 -8.610 -12.596 1.00 0.00 C ATOM 0 H THR A 24 -1.630 -9.500 -9.862 1.00 0.00 H new ATOM 0 HA THR A 24 -1.113 -10.386 -12.597 1.00 0.00 H new ATOM 0 HB THR A 24 -1.418 -7.990 -13.243 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.955 -7.805 -10.420 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.834 -7.685 -12.895 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.425 -9.342 -13.399 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.819 -9.001 -11.698 1.00 0.00 H new ATOM 413 N ASN A 25 0.903 -8.968 -10.532 1.00 0.00 N ATOM 414 CA ASN A 25 2.173 -8.356 -10.122 1.00 0.00 C ATOM 415 C ASN A 25 2.207 -6.810 -10.203 1.00 0.00 C ATOM 416 O ASN A 25 3.260 -6.219 -9.966 1.00 0.00 O ATOM 417 CB ASN A 25 3.397 -9.116 -10.695 1.00 0.00 C ATOM 418 CG ASN A 25 4.206 -8.383 -11.761 1.00 0.00 C ATOM 419 OD1 ASN A 25 5.383 -8.107 -11.591 1.00 0.00 O ATOM 420 ND2 ASN A 25 3.621 -8.081 -12.899 1.00 0.00 N ATOM 0 H ASN A 25 0.390 -9.317 -9.722 1.00 0.00 H new ATOM 0 HA ASN A 25 2.255 -8.496 -9.044 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.064 -9.364 -9.869 1.00 0.00 H new ATOM 0 HB3 ASN A 25 3.048 -10.058 -11.117 1.00 0.00 H new ATOM 0 HD21 ASN A 25 4.150 -7.617 -13.637 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.638 -8.311 -13.044 1.00 0.00 H new ATOM 427 N ALA A 26 1.080 -6.138 -10.499 1.00 0.00 N ATOM 428 CA ALA A 26 1.026 -4.668 -10.493 1.00 0.00 C ATOM 429 C ALA A 26 1.300 -4.049 -9.099 1.00 0.00 C ATOM 430 O ALA A 26 1.132 -4.701 -8.070 1.00 0.00 O ATOM 431 CB ALA A 26 -0.335 -4.226 -11.046 1.00 0.00 C ATOM 0 H ALA A 26 0.199 -6.589 -10.744 1.00 0.00 H new ATOM 0 HA ALA A 26 1.828 -4.297 -11.130 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.391 -3.137 -11.048 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.452 -4.597 -12.064 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.131 -4.629 -10.419 1.00 0.00 H new ATOM 437 N SER A 27 1.673 -2.762 -9.064 1.00 0.00 N ATOM 438 CA SER A 27 2.129 -2.035 -7.865 1.00 0.00 C ATOM 439 C SER A 27 1.475 -0.651 -7.747 1.00 0.00 C ATOM 440 O SER A 27 1.451 0.085 -8.735 1.00 0.00 O ATOM 441 CB SER A 27 3.648 -1.843 -7.951 1.00 0.00 C ATOM 442 OG SER A 27 3.968 -1.059 -9.088 1.00 0.00 O ATOM 0 H SER A 27 1.666 -2.175 -9.898 1.00 0.00 H new ATOM 0 HA SER A 27 1.848 -2.623 -6.992 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.014 -1.356 -7.047 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.143 -2.812 -8.014 1.00 0.00 H new ATOM 0 HG SER A 27 3.203 -0.493 -9.321 1.00 0.00 H new ATOM 448 N GLN A 28 1.007 -0.275 -6.551 1.00 0.00 N ATOM 449 CA GLN A 28 0.333 0.998 -6.264 1.00 0.00 C ATOM 450 C GLN A 28 0.671 1.446 -4.831 1.00 0.00 C ATOM 451 O GLN A 28 0.979 0.616 -3.983 1.00 0.00 O ATOM 452 CB GLN A 28 -1.182 0.784 -6.481 1.00 0.00 C ATOM 453 CG GLN A 28 -2.117 1.951 -6.125 1.00 0.00 C ATOM 454 CD GLN A 28 -1.704 3.291 -6.722 1.00 0.00 C ATOM 455 OE1 GLN A 28 -1.241 4.177 -6.018 1.00 0.00 O ATOM 456 NE2 GLN A 28 -1.827 3.476 -8.022 1.00 0.00 N ATOM 0 H GLN A 28 1.090 -0.870 -5.727 1.00 0.00 H new ATOM 0 HA GLN A 28 0.670 1.794 -6.928 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.340 0.533 -7.530 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.487 -0.083 -5.896 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.124 1.710 -6.465 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.161 2.048 -5.040 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.213 2.736 -8.608 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.536 4.359 -8.441 1.00 0.00 H new ATOM 465 N PHE A 29 0.618 2.749 -4.544 1.00 0.00 N ATOM 466 CA PHE A 29 0.851 3.290 -3.203 1.00 0.00 C ATOM 467 C PHE A 29 -0.435 3.390 -2.375 1.00 0.00 C ATOM 468 O PHE A 29 -0.403 3.097 -1.180 1.00 0.00 O ATOM 469 CB PHE A 29 1.571 4.637 -3.319 1.00 0.00 C ATOM 470 CG PHE A 29 2.886 4.553 -4.078 1.00 0.00 C ATOM 471 CD1 PHE A 29 3.920 3.721 -3.608 1.00 0.00 C ATOM 472 CD2 PHE A 29 3.064 5.274 -5.275 1.00 0.00 C ATOM 473 CE1 PHE A 29 5.124 3.610 -4.326 1.00 0.00 C ATOM 474 CE2 PHE A 29 4.268 5.166 -5.993 1.00 0.00 C ATOM 475 CZ PHE A 29 5.299 4.334 -5.518 1.00 0.00 C ATOM 0 H PHE A 29 0.411 3.464 -5.241 1.00 0.00 H new ATOM 0 HA PHE A 29 1.489 2.595 -2.658 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.915 5.350 -3.820 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.761 5.027 -2.319 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.788 3.165 -2.691 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.273 5.912 -5.642 1.00 0.00 H new ATOM 0 HE1 PHE A 29 5.913 2.969 -3.962 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.402 5.722 -6.909 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.224 4.252 -6.069 1.00 0.00 H new ATOM 485 N GLU A 30 -1.568 3.760 -2.989 1.00 0.00 N ATOM 486 CA GLU A 30 -2.858 3.710 -2.293 1.00 0.00 C ATOM 487 C GLU A 30 -3.335 2.268 -2.029 1.00 0.00 C ATOM 488 O GLU A 30 -3.041 1.336 -2.776 1.00 0.00 O ATOM 489 CB GLU A 30 -3.929 4.538 -3.030 1.00 0.00 C ATOM 490 CG GLU A 30 -4.328 5.798 -2.238 1.00 0.00 C ATOM 491 CD GLU A 30 -4.891 5.465 -0.849 1.00 0.00 C ATOM 492 OE1 GLU A 30 -5.596 4.439 -0.725 1.00 0.00 O ATOM 493 OE2 GLU A 30 -4.571 6.161 0.142 1.00 0.00 O ATOM 0 H GLU A 30 -1.616 4.092 -3.952 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.702 4.166 -1.315 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.551 4.830 -4.010 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.812 3.921 -3.199 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.458 6.445 -2.128 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.073 6.358 -2.804 1.00 0.00 H new ATOM 500 N ARG A 31 -4.044 2.105 -0.909 1.00 0.00 N ATOM 501 CA ARG A 31 -4.515 0.844 -0.321 1.00 0.00 C ATOM 502 C ARG A 31 -5.915 0.482 -0.847 1.00 0.00 C ATOM 503 O ARG A 31 -6.884 1.100 -0.384 1.00 0.00 O ATOM 504 CB ARG A 31 -4.531 0.993 1.217 1.00 0.00 C ATOM 505 CG ARG A 31 -3.219 1.499 1.869 1.00 0.00 C ATOM 506 CD ARG A 31 -3.419 2.078 3.282 1.00 0.00 C ATOM 507 NE ARG A 31 -4.465 3.114 3.307 1.00 0.00 N ATOM 508 CZ ARG A 31 -4.473 4.231 2.593 1.00 0.00 C ATOM 509 NH1 ARG A 31 -3.394 4.759 2.070 1.00 0.00 N ATOM 510 NH2 ARG A 31 -5.589 4.833 2.295 1.00 0.00 N ATOM 0 H ARG A 31 -4.325 2.908 -0.347 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.841 0.036 -0.605 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.334 1.679 1.486 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.779 0.025 1.652 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.507 0.675 1.920 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.777 2.264 1.231 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.687 1.275 3.969 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.480 2.502 3.637 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.256 2.958 3.931 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.489 4.308 2.204 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.459 5.621 1.529 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.478 4.446 2.612 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.574 5.692 1.745 1.00 0.00 H new ATOM 524 N PRO A 32 -6.131 -0.480 -1.772 1.00 0.00 N ATOM 525 CA PRO A 32 -7.491 -0.732 -2.262 1.00 0.00 C ATOM 526 C PRO A 32 -8.509 -1.232 -1.244 1.00 0.00 C ATOM 527 O PRO A 32 -9.713 -1.066 -1.418 1.00 0.00 O ATOM 528 CB PRO A 32 -7.360 -1.672 -3.445 1.00 0.00 C ATOM 529 CG PRO A 32 -5.924 -1.476 -3.899 1.00 0.00 C ATOM 530 CD PRO A 32 -5.189 -1.252 -2.573 1.00 0.00 C ATOM 0 HA PRO A 32 -7.920 0.232 -2.537 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -7.552 -2.706 -3.159 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -8.068 -1.423 -4.235 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.544 -2.347 -4.432 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.822 -0.622 -4.569 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.937 -2.197 -2.092 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.254 -0.711 -2.721 1.00 0.00 H new ATOM 538 N SER A 33 -7.971 -1.762 -0.161 1.00 0.00 N ATOM 539 CA SER A 33 -8.647 -2.165 1.075 1.00 0.00 C ATOM 540 C SER A 33 -9.216 -1.009 1.915 1.00 0.00 C ATOM 541 O SER A 33 -10.136 -1.250 2.691 1.00 0.00 O ATOM 542 CB SER A 33 -7.671 -2.963 1.950 1.00 0.00 C ATOM 543 OG SER A 33 -6.550 -2.174 2.325 1.00 0.00 O ATOM 0 H SER A 33 -6.968 -1.939 -0.111 1.00 0.00 H new ATOM 0 HA SER A 33 -9.502 -2.760 0.754 1.00 0.00 H new ATOM 0 HB2 SER A 33 -8.186 -3.316 2.844 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.332 -3.846 1.408 1.00 0.00 H new ATOM 0 HG SER A 33 -5.725 -2.630 2.057 1.00 0.00 H new ATOM 549 N GLY A 34 -8.663 0.212 1.807 1.00 0.00 N ATOM 550 CA GLY A 34 -8.981 1.333 2.708 1.00 0.00 C ATOM 551 C GLY A 34 -7.790 2.242 2.982 1.00 0.00 C ATOM 552 O GLY A 34 -6.810 1.778 3.596 1.00 0.00 O ATOM 553 OXT GLY A 34 -7.833 3.406 2.524 1.00 0.00 O ATOM 0 H GLY A 34 -7.979 0.450 1.088 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.787 1.923 2.272 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.352 0.936 3.653 1.00 0.00 H new TER 557 GLY A 34