USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 294 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 12 LYS NZ :NH3+ -177:sc= 0.968 (180deg=0.0183) USER MOD Set 1.2: A 23 TYR OH : rot 60:sc= 0.174 USER MOD Single : A 7 HIS : no HD1:sc= -0.448 X(o=-0.45,f=-0.14) USER MOD Single : A 13 CYS SG : rot 92:sc= 0.396 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -1.03 K(o=-1,f=-3.9!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -14.1! C(o=-14!,f=-17!) USER MOD Single : A 28 THR OG1 : rot -49:sc= 0.498 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.943 F(o=-1.6,f=-0.94) USER MOD Single : A 30 GLN : amide:sc= -5.08! C(o=-5.1!,f=-10!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N PRO A 2 -8.244 0.317 3.439 1.00 0.00 N ATOM 21 CA PRO A 2 -8.434 1.780 3.304 1.00 0.00 C ATOM 22 C PRO A 2 -7.805 2.292 2.007 1.00 0.00 C ATOM 23 O PRO A 2 -6.998 1.629 1.388 1.00 0.00 O ATOM 24 CB PRO A 2 -7.709 2.352 4.516 1.00 0.00 C ATOM 25 CG PRO A 2 -6.693 1.317 4.888 1.00 0.00 C ATOM 26 CD PRO A 2 -7.235 -0.020 4.448 1.00 0.00 C ATOM 0 HA PRO A 2 -9.485 2.067 3.264 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.233 3.303 4.278 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.401 2.538 5.337 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.739 1.523 4.403 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.513 1.324 5.963 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.450 -0.651 4.031 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.673 -0.567 5.283 1.00 0.00 H new ATOM 34 N GLU A 3 -8.176 3.472 1.596 1.00 0.00 N ATOM 35 CA GLU A 3 -7.607 4.041 0.341 1.00 0.00 C ATOM 36 C GLU A 3 -6.078 3.954 0.359 1.00 0.00 C ATOM 37 O GLU A 3 -5.440 3.845 -0.668 1.00 0.00 O ATOM 38 CB GLU A 3 -8.060 5.502 0.328 1.00 0.00 C ATOM 39 CG GLU A 3 -7.726 6.130 -1.026 1.00 0.00 C ATOM 40 CD GLU A 3 -8.737 5.657 -2.073 1.00 0.00 C ATOM 41 OE1 GLU A 3 -9.216 4.543 -1.943 1.00 0.00 O ATOM 42 OE2 GLU A 3 -9.014 6.417 -2.986 1.00 0.00 O ATOM 0 H GLU A 3 -8.850 4.069 2.075 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.943 3.500 -0.544 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -9.132 5.563 0.514 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.566 6.054 1.128 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.748 7.217 -0.950 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.716 5.852 -1.328 1.00 0.00 H new ATOM 49 N GLU A 4 -5.488 4.006 1.521 1.00 0.00 N ATOM 50 CA GLU A 4 -4.001 3.933 1.608 1.00 0.00 C ATOM 51 C GLU A 4 -3.487 2.644 0.965 1.00 0.00 C ATOM 52 O GLU A 4 -2.558 2.656 0.180 1.00 0.00 O ATOM 53 CB GLU A 4 -3.691 3.946 3.106 1.00 0.00 C ATOM 54 CG GLU A 4 -3.762 5.381 3.629 1.00 0.00 C ATOM 55 CD GLU A 4 -3.482 5.392 5.133 1.00 0.00 C ATOM 56 OE1 GLU A 4 -2.707 4.560 5.577 1.00 0.00 O ATOM 57 OE2 GLU A 4 -4.048 6.230 5.815 1.00 0.00 O ATOM 0 H GLU A 4 -5.971 4.096 2.415 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.520 4.758 1.082 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.403 3.317 3.641 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.700 3.530 3.287 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.035 6.005 3.109 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.747 5.804 3.429 1.00 0.00 H new ATOM 64 N LEU A 5 -4.080 1.533 1.292 1.00 0.00 N ATOM 65 CA LEU A 5 -3.624 0.241 0.703 1.00 0.00 C ATOM 66 C LEU A 5 -4.050 0.142 -0.762 1.00 0.00 C ATOM 67 O LEU A 5 -3.298 -0.293 -1.610 1.00 0.00 O ATOM 68 CB LEU A 5 -4.315 -0.840 1.535 1.00 0.00 C ATOM 69 CG LEU A 5 -3.735 -0.845 2.949 1.00 0.00 C ATOM 70 CD1 LEU A 5 -4.457 -1.893 3.795 1.00 0.00 C ATOM 71 CD2 LEU A 5 -2.243 -1.183 2.885 1.00 0.00 C ATOM 0 H LEU A 5 -4.862 1.461 1.943 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.539 0.142 0.723 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.389 -0.655 1.572 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.176 -1.816 1.070 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.868 0.139 3.399 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.042 -1.895 4.803 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.520 -1.655 3.840 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.325 -2.877 3.346 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.827 -1.187 3.893 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.112 -2.167 2.434 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.726 -0.436 2.282 1.00 0.00 H new ATOM 83 N VAL A 6 -5.251 0.543 -1.064 1.00 0.00 N ATOM 84 CA VAL A 6 -5.728 0.472 -2.475 1.00 0.00 C ATOM 85 C VAL A 6 -4.728 1.162 -3.403 1.00 0.00 C ATOM 86 O VAL A 6 -4.417 0.674 -4.471 1.00 0.00 O ATOM 87 CB VAL A 6 -7.066 1.210 -2.479 1.00 0.00 C ATOM 88 CG1 VAL A 6 -7.673 1.158 -3.883 1.00 0.00 C ATOM 89 CG2 VAL A 6 -8.019 0.539 -1.486 1.00 0.00 C ATOM 0 H VAL A 6 -5.925 0.917 -0.396 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.831 -0.554 -2.827 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.910 2.249 -2.189 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.628 1.684 -3.886 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.994 1.633 -4.591 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.830 0.119 -4.173 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.974 1.064 -1.487 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.175 -0.500 -1.777 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.587 0.575 -0.486 1.00 0.00 H new ATOM 99 N HIS A 7 -4.219 2.292 -3.000 1.00 0.00 N ATOM 100 CA HIS A 7 -3.234 3.014 -3.855 1.00 0.00 C ATOM 101 C HIS A 7 -1.953 2.187 -3.992 1.00 0.00 C ATOM 102 O HIS A 7 -1.281 2.228 -5.003 1.00 0.00 O ATOM 103 CB HIS A 7 -2.954 4.324 -3.118 1.00 0.00 C ATOM 104 CG HIS A 7 -3.325 5.484 -4.001 1.00 0.00 C ATOM 105 ND1 HIS A 7 -2.709 6.720 -3.897 1.00 0.00 N ATOM 106 CD2 HIS A 7 -4.251 5.610 -5.008 1.00 0.00 C ATOM 107 CE1 HIS A 7 -3.264 7.530 -4.818 1.00 0.00 C ATOM 108 NE2 HIS A 7 -4.210 6.903 -5.523 1.00 0.00 N ATOM 0 H HIS A 7 -4.442 2.748 -2.115 1.00 0.00 H new ATOM 0 HA HIS A 7 -3.609 3.189 -4.863 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.526 4.361 -2.191 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -1.900 4.383 -2.846 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.910 4.825 -5.348 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -2.979 8.561 -4.969 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -4.780 7.289 -6.276 1.00 0.00 H new ATOM 116 N ALA A 8 -1.610 1.435 -2.981 1.00 0.00 N ATOM 117 CA ALA A 8 -0.374 0.606 -3.054 1.00 0.00 C ATOM 118 C ALA A 8 -0.537 -0.493 -4.106 1.00 0.00 C ATOM 119 O ALA A 8 0.401 -0.858 -4.787 1.00 0.00 O ATOM 120 CB ALA A 8 -0.218 -0.002 -1.660 1.00 0.00 C ATOM 0 H ALA A 8 -2.133 1.359 -2.108 1.00 0.00 H new ATOM 0 HA ALA A 8 0.499 1.192 -3.340 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.674 -0.628 -1.634 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.123 0.796 -0.924 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.094 -0.608 -1.427 1.00 0.00 H new ATOM 126 N GLY A 9 -1.721 -1.019 -4.248 1.00 0.00 N ATOM 127 CA GLY A 9 -1.942 -2.089 -5.261 1.00 0.00 C ATOM 128 C GLY A 9 -2.419 -3.369 -4.572 1.00 0.00 C ATOM 129 O GLY A 9 -2.299 -4.451 -5.110 1.00 0.00 O ATOM 0 H GLY A 9 -2.545 -0.755 -3.707 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.681 -1.762 -5.992 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.018 -2.282 -5.806 1.00 0.00 H new ATOM 133 N TRP A 10 -2.960 -3.261 -3.389 1.00 0.00 N ATOM 134 CA TRP A 10 -3.439 -4.483 -2.679 1.00 0.00 C ATOM 135 C TRP A 10 -4.894 -4.782 -3.047 1.00 0.00 C ATOM 136 O TRP A 10 -5.584 -3.960 -3.616 1.00 0.00 O ATOM 137 CB TRP A 10 -3.322 -4.152 -1.191 1.00 0.00 C ATOM 138 CG TRP A 10 -1.896 -4.282 -0.760 1.00 0.00 C ATOM 139 CD1 TRP A 10 -1.030 -3.252 -0.626 1.00 0.00 C ATOM 140 CD2 TRP A 10 -1.158 -5.488 -0.406 1.00 0.00 C ATOM 141 NE1 TRP A 10 0.194 -3.749 -0.214 1.00 0.00 N ATOM 142 CE2 TRP A 10 0.166 -5.121 -0.065 1.00 0.00 C ATOM 143 CE3 TRP A 10 -1.503 -6.851 -0.349 1.00 0.00 C ATOM 144 CZ2 TRP A 10 1.112 -6.072 0.319 1.00 0.00 C ATOM 145 CZ3 TRP A 10 -0.552 -7.810 0.036 1.00 0.00 C ATOM 146 CH2 TRP A 10 0.752 -7.421 0.370 1.00 0.00 C ATOM 0 H TRP A 10 -3.091 -2.384 -2.885 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.858 -5.365 -2.949 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.678 -3.139 -1.004 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.952 -4.824 -0.608 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.256 -2.212 -0.810 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.017 -3.172 -0.041 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.506 -7.162 -0.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.116 -5.767 0.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -0.827 -8.854 0.075 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.478 -8.163 0.667 1.00 0.00 H new ATOM 157 N GLU A 11 -5.365 -5.957 -2.724 1.00 0.00 N ATOM 158 CA GLU A 11 -6.776 -6.314 -3.050 1.00 0.00 C ATOM 159 C GLU A 11 -7.211 -7.533 -2.230 1.00 0.00 C ATOM 160 O GLU A 11 -6.440 -8.441 -1.995 1.00 0.00 O ATOM 161 CB GLU A 11 -6.767 -6.645 -4.543 1.00 0.00 C ATOM 162 CG GLU A 11 -5.957 -7.922 -4.780 1.00 0.00 C ATOM 163 CD GLU A 11 -6.905 -9.118 -4.876 1.00 0.00 C ATOM 164 OE1 GLU A 11 -8.010 -9.016 -4.369 1.00 0.00 O ATOM 165 OE2 GLU A 11 -6.510 -10.116 -5.457 1.00 0.00 O ATOM 0 H GLU A 11 -4.833 -6.685 -2.248 1.00 0.00 H new ATOM 0 HA GLU A 11 -7.473 -5.508 -2.818 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.787 -6.777 -4.903 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.335 -5.818 -5.107 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.375 -7.831 -5.697 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.247 -8.071 -3.966 1.00 0.00 H new ATOM 172 N LYS A 12 -8.440 -7.561 -1.791 1.00 0.00 N ATOM 173 CA LYS A 12 -8.916 -8.722 -0.985 1.00 0.00 C ATOM 174 C LYS A 12 -9.719 -9.685 -1.864 1.00 0.00 C ATOM 175 O LYS A 12 -10.750 -9.337 -2.404 1.00 0.00 O ATOM 176 CB LYS A 12 -9.808 -8.114 0.097 1.00 0.00 C ATOM 177 CG LYS A 12 -9.618 -8.884 1.407 1.00 0.00 C ATOM 178 CD LYS A 12 -10.972 -9.056 2.101 1.00 0.00 C ATOM 179 CE LYS A 12 -10.845 -10.087 3.226 1.00 0.00 C ATOM 180 NZ LYS A 12 -10.442 -9.304 4.429 1.00 0.00 N ATOM 0 H LYS A 12 -9.134 -6.832 -1.955 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.091 -9.294 -0.560 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.558 -7.063 0.241 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.852 -8.154 -0.213 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.174 -9.859 1.207 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.929 -8.348 2.059 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.309 -8.101 2.505 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.723 -9.380 1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.789 -10.607 3.392 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.101 -10.846 2.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.286 -9.951 5.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.563 -8.785 4.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.195 -8.629 4.672 1.00 0.00 H new ATOM 194 N CYS A 13 -9.255 -10.897 -2.010 1.00 0.00 N ATOM 195 CA CYS A 13 -9.991 -11.883 -2.852 1.00 0.00 C ATOM 196 C CYS A 13 -10.066 -13.236 -2.139 1.00 0.00 C ATOM 197 O CYS A 13 -9.816 -13.341 -0.954 1.00 0.00 O ATOM 198 CB CYS A 13 -9.173 -12.002 -4.137 1.00 0.00 C ATOM 199 SG CYS A 13 -9.952 -11.022 -5.444 1.00 0.00 S ATOM 0 H CYS A 13 -8.398 -11.247 -1.582 1.00 0.00 H new ATOM 0 HA CYS A 13 -11.016 -11.569 -3.050 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.154 -11.654 -3.965 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.106 -13.046 -4.442 1.00 0.00 H new ATOM 0 HG CYS A 13 -9.441 -9.826 -5.453 1.00 0.00 H new ATOM 205 N TRP A 14 -10.408 -14.273 -2.853 1.00 0.00 N ATOM 206 CA TRP A 14 -10.499 -15.621 -2.223 1.00 0.00 C ATOM 207 C TRP A 14 -9.528 -16.590 -2.906 1.00 0.00 C ATOM 208 O TRP A 14 -9.756 -17.030 -4.015 1.00 0.00 O ATOM 209 CB TRP A 14 -11.944 -16.066 -2.448 1.00 0.00 C ATOM 210 CG TRP A 14 -12.103 -17.484 -1.999 1.00 0.00 C ATOM 211 CD1 TRP A 14 -11.873 -18.573 -2.768 1.00 0.00 C ATOM 212 CD2 TRP A 14 -12.521 -17.983 -0.696 1.00 0.00 C ATOM 213 NE1 TRP A 14 -12.122 -19.709 -2.018 1.00 0.00 N ATOM 214 CE2 TRP A 14 -12.525 -19.398 -0.735 1.00 0.00 C ATOM 215 CE3 TRP A 14 -12.894 -17.351 0.505 1.00 0.00 C ATOM 216 CZ2 TRP A 14 -12.886 -20.159 0.377 1.00 0.00 C ATOM 217 CZ3 TRP A 14 -13.257 -18.115 1.626 1.00 0.00 C ATOM 218 CH2 TRP A 14 -13.254 -19.516 1.562 1.00 0.00 C ATOM 0 H TRP A 14 -10.629 -14.245 -3.848 1.00 0.00 H new ATOM 0 HA TRP A 14 -10.238 -15.601 -1.165 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -12.625 -15.419 -1.895 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -12.204 -15.976 -3.503 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -11.548 -18.558 -3.798 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -12.020 -20.661 -2.371 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -12.901 -16.273 0.565 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -12.881 -21.238 0.323 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -13.540 -17.620 2.543 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -13.536 -20.097 2.427 1.00 0.00 H new ATOM 229 N SER A 15 -8.450 -16.930 -2.253 1.00 0.00 N ATOM 230 CA SER A 15 -7.471 -17.871 -2.868 1.00 0.00 C ATOM 231 C SER A 15 -8.033 -19.296 -2.849 1.00 0.00 C ATOM 232 O SER A 15 -8.415 -19.808 -1.816 1.00 0.00 O ATOM 233 CB SER A 15 -6.222 -17.773 -1.992 1.00 0.00 C ATOM 234 OG SER A 15 -5.078 -18.099 -2.770 1.00 0.00 O ATOM 0 H SER A 15 -8.205 -16.597 -1.321 1.00 0.00 H new ATOM 0 HA SER A 15 -7.256 -17.626 -3.908 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.126 -16.766 -1.587 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.305 -18.452 -1.143 1.00 0.00 H new ATOM 0 HG SER A 15 -4.274 -18.036 -2.213 1.00 0.00 H new ATOM 240 N ARG A 16 -8.092 -19.938 -3.983 1.00 0.00 N ATOM 241 CA ARG A 16 -8.638 -21.326 -4.028 1.00 0.00 C ATOM 242 C ARG A 16 -7.642 -22.315 -3.414 1.00 0.00 C ATOM 243 O ARG A 16 -8.023 -23.310 -2.831 1.00 0.00 O ATOM 244 CB ARG A 16 -8.839 -21.622 -5.514 1.00 0.00 C ATOM 245 CG ARG A 16 -10.294 -21.346 -5.897 1.00 0.00 C ATOM 246 CD ARG A 16 -10.367 -20.075 -6.747 1.00 0.00 C ATOM 247 NE ARG A 16 -10.386 -20.553 -8.157 1.00 0.00 N ATOM 248 CZ ARG A 16 -9.859 -19.822 -9.101 1.00 0.00 C ATOM 249 NH1 ARG A 16 -8.723 -19.214 -8.897 1.00 0.00 N ATOM 250 NH2 ARG A 16 -10.468 -19.701 -10.248 1.00 0.00 N ATOM 0 H ARG A 16 -7.786 -19.563 -4.881 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.564 -21.421 -3.461 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.171 -21.003 -6.113 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.587 -22.661 -5.726 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.701 -22.191 -6.452 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.902 -21.231 -4.999 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.261 -19.496 -6.515 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.510 -19.427 -6.562 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.811 -21.452 -8.385 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.247 -19.310 -8.000 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.311 -18.643 -9.635 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.356 -20.178 -10.407 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.057 -19.130 -10.986 1.00 0.00 H new ATOM 264 N ARG A 17 -6.371 -22.053 -3.543 1.00 0.00 N ATOM 265 CA ARG A 17 -5.357 -22.985 -2.967 1.00 0.00 C ATOM 266 C ARG A 17 -5.506 -23.055 -1.447 1.00 0.00 C ATOM 267 O ARG A 17 -5.612 -24.119 -0.870 1.00 0.00 O ATOM 268 CB ARG A 17 -4.005 -22.384 -3.348 1.00 0.00 C ATOM 269 CG ARG A 17 -3.661 -22.774 -4.787 1.00 0.00 C ATOM 270 CD ARG A 17 -2.927 -21.617 -5.469 1.00 0.00 C ATOM 271 NE ARG A 17 -3.793 -21.237 -6.619 1.00 0.00 N ATOM 272 CZ ARG A 17 -3.329 -21.306 -7.837 1.00 0.00 C ATOM 273 NH1 ARG A 17 -2.308 -20.574 -8.188 1.00 0.00 N ATOM 274 NH2 ARG A 17 -3.886 -22.108 -8.702 1.00 0.00 N ATOM 0 H ARG A 17 -5.990 -21.236 -4.021 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.470 -24.002 -3.343 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.037 -21.299 -3.252 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.232 -22.741 -2.668 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.038 -23.668 -4.793 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.571 -23.016 -5.337 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.789 -20.779 -4.785 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.936 -21.921 -5.805 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.749 -20.923 -6.455 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.872 -19.948 -7.511 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.945 -20.628 -9.140 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.684 -22.681 -8.426 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.524 -22.162 -9.654 1.00 0.00 H new ATOM 288 N GLU A 18 -5.513 -21.929 -0.798 1.00 0.00 N ATOM 289 CA GLU A 18 -5.652 -21.919 0.686 1.00 0.00 C ATOM 290 C GLU A 18 -7.120 -22.078 1.081 1.00 0.00 C ATOM 291 O GLU A 18 -7.444 -22.275 2.236 1.00 0.00 O ATOM 292 CB GLU A 18 -5.136 -20.551 1.117 1.00 0.00 C ATOM 293 CG GLU A 18 -3.871 -20.724 1.958 1.00 0.00 C ATOM 294 CD GLU A 18 -4.130 -21.751 3.062 1.00 0.00 C ATOM 295 OE1 GLU A 18 -4.972 -21.487 3.905 1.00 0.00 O ATOM 296 OE2 GLU A 18 -3.483 -22.786 3.046 1.00 0.00 O ATOM 0 H GLU A 18 -5.428 -21.009 -1.231 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.104 -22.735 1.157 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.922 -19.939 0.241 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.899 -20.028 1.693 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -3.044 -21.052 1.328 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.579 -19.769 2.396 1.00 0.00 H new ATOM 303 N ASN A 19 -8.007 -21.986 0.132 1.00 0.00 N ATOM 304 CA ASN A 19 -9.460 -22.124 0.440 1.00 0.00 C ATOM 305 C ASN A 19 -9.889 -21.041 1.432 1.00 0.00 C ATOM 306 O ASN A 19 -10.533 -21.314 2.427 1.00 0.00 O ATOM 307 CB ASN A 19 -9.607 -23.515 1.057 1.00 0.00 C ATOM 308 CG ASN A 19 -11.084 -23.793 1.342 1.00 0.00 C ATOM 309 OD1 ASN A 19 -11.951 -23.089 0.863 1.00 0.00 O ATOM 310 ND2 ASN A 19 -11.410 -24.799 2.107 1.00 0.00 N ATOM 0 H ASN A 19 -7.789 -21.820 -0.850 1.00 0.00 H new ATOM 0 HA ASN A 19 -10.086 -22.009 -0.445 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.208 -24.269 0.379 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.029 -23.578 1.979 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -12.392 -24.994 2.302 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.683 -25.390 2.509 1.00 0.00 H new ATOM 317 N ARG A 20 -9.538 -19.814 1.165 1.00 0.00 N ATOM 318 CA ARG A 20 -9.923 -18.705 2.081 1.00 0.00 C ATOM 319 C ARG A 20 -9.542 -17.371 1.445 1.00 0.00 C ATOM 320 O ARG A 20 -8.921 -17.345 0.407 1.00 0.00 O ATOM 321 CB ARG A 20 -9.120 -18.944 3.359 1.00 0.00 C ATOM 322 CG ARG A 20 -7.638 -19.107 3.011 1.00 0.00 C ATOM 323 CD ARG A 20 -6.835 -17.982 3.669 1.00 0.00 C ATOM 324 NE ARG A 20 -5.764 -18.673 4.439 1.00 0.00 N ATOM 325 CZ ARG A 20 -5.783 -18.653 5.744 1.00 0.00 C ATOM 326 NH1 ARG A 20 -6.434 -19.575 6.401 1.00 0.00 N ATOM 327 NH2 ARG A 20 -5.152 -17.712 6.392 1.00 0.00 N ATOM 0 H ARG A 20 -8.998 -19.531 0.347 1.00 0.00 H new ATOM 0 HA ARG A 20 -10.994 -18.677 2.284 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.253 -18.108 4.046 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.485 -19.836 3.868 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.277 -20.076 3.355 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.502 -19.082 1.930 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.413 -17.309 2.922 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.464 -17.378 4.323 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.016 -19.162 3.947 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.927 -20.310 5.894 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.449 -19.560 7.421 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.644 -16.992 5.879 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.167 -17.697 7.412 1.00 0.00 H new ATOM 341 N PRO A 21 -9.930 -16.307 2.085 1.00 0.00 N ATOM 342 CA PRO A 21 -9.628 -14.963 1.565 1.00 0.00 C ATOM 343 C PRO A 21 -8.244 -14.503 2.019 1.00 0.00 C ATOM 344 O PRO A 21 -7.656 -15.056 2.928 1.00 0.00 O ATOM 345 CB PRO A 21 -10.727 -14.101 2.169 1.00 0.00 C ATOM 346 CG PRO A 21 -11.189 -14.825 3.401 1.00 0.00 C ATOM 347 CD PRO A 21 -10.675 -16.247 3.340 1.00 0.00 C ATOM 0 HA PRO A 21 -9.606 -14.916 0.476 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -10.352 -13.108 2.417 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -11.548 -13.965 1.465 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -10.818 -14.326 4.296 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -12.277 -14.817 3.460 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -10.037 -16.476 4.193 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -11.493 -16.967 3.352 1.00 0.00 H new ATOM 355 N TYR A 22 -7.719 -13.496 1.383 1.00 0.00 N ATOM 356 CA TYR A 22 -6.367 -12.993 1.760 1.00 0.00 C ATOM 357 C TYR A 22 -6.094 -11.659 1.061 1.00 0.00 C ATOM 358 O TYR A 22 -6.996 -10.884 0.812 1.00 0.00 O ATOM 359 CB TYR A 22 -5.398 -14.068 1.270 1.00 0.00 C ATOM 360 CG TYR A 22 -5.385 -14.094 -0.239 1.00 0.00 C ATOM 361 CD1 TYR A 22 -6.527 -14.500 -0.941 1.00 0.00 C ATOM 362 CD2 TYR A 22 -4.231 -13.718 -0.939 1.00 0.00 C ATOM 363 CE1 TYR A 22 -6.518 -14.529 -2.340 1.00 0.00 C ATOM 364 CE2 TYR A 22 -4.222 -13.749 -2.340 1.00 0.00 C ATOM 365 CZ TYR A 22 -5.364 -14.154 -3.039 1.00 0.00 C ATOM 366 OH TYR A 22 -5.354 -14.183 -4.419 1.00 0.00 O ATOM 0 H TYR A 22 -8.168 -12.996 0.615 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.269 -12.817 2.831 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.396 -13.867 1.648 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.695 -15.043 1.657 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.416 -14.791 -0.402 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.349 -13.405 -0.399 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.400 -14.840 -2.880 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.333 -13.460 -2.880 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.477 -13.892 -4.746 1.00 0.00 H new ATOM 376 N TYR A 23 -4.861 -11.385 0.739 1.00 0.00 N ATOM 377 CA TYR A 23 -4.543 -10.100 0.053 1.00 0.00 C ATOM 378 C TYR A 23 -3.505 -10.335 -1.047 1.00 0.00 C ATOM 379 O TYR A 23 -2.496 -10.973 -0.834 1.00 0.00 O ATOM 380 CB TYR A 23 -3.976 -9.192 1.146 1.00 0.00 C ATOM 381 CG TYR A 23 -5.088 -8.778 2.082 1.00 0.00 C ATOM 382 CD1 TYR A 23 -5.578 -9.682 3.033 1.00 0.00 C ATOM 383 CD2 TYR A 23 -5.629 -7.490 1.999 1.00 0.00 C ATOM 384 CE1 TYR A 23 -6.610 -9.298 3.898 1.00 0.00 C ATOM 385 CE2 TYR A 23 -6.662 -7.106 2.863 1.00 0.00 C ATOM 386 CZ TYR A 23 -7.151 -8.010 3.814 1.00 0.00 C ATOM 387 OH TYR A 23 -8.167 -7.631 4.666 1.00 0.00 O ATOM 0 H TYR A 23 -4.062 -11.992 0.920 1.00 0.00 H new ATOM 0 HA TYR A 23 -5.418 -9.658 -0.424 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.196 -9.714 1.699 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.515 -8.311 0.699 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.160 -10.676 3.099 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.249 -6.792 1.268 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -6.989 -9.996 4.630 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -7.081 -6.113 2.796 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.858 -7.698 5.594 1.00 0.00 H new ATOM 397 N PHE A 24 -3.749 -9.825 -2.221 1.00 0.00 N ATOM 398 CA PHE A 24 -2.775 -10.017 -3.332 1.00 0.00 C ATOM 399 C PHE A 24 -2.413 -8.663 -3.941 1.00 0.00 C ATOM 400 O PHE A 24 -3.217 -8.031 -4.597 1.00 0.00 O ATOM 401 CB PHE A 24 -3.503 -10.888 -4.355 1.00 0.00 C ATOM 402 CG PHE A 24 -2.726 -10.897 -5.649 1.00 0.00 C ATOM 403 CD1 PHE A 24 -1.475 -11.524 -5.711 1.00 0.00 C ATOM 404 CD2 PHE A 24 -3.254 -10.277 -6.788 1.00 0.00 C ATOM 405 CE1 PHE A 24 -0.754 -11.531 -6.911 1.00 0.00 C ATOM 406 CE2 PHE A 24 -2.533 -10.284 -7.988 1.00 0.00 C ATOM 407 CZ PHE A 24 -1.283 -10.912 -8.049 1.00 0.00 C ATOM 0 H PHE A 24 -4.580 -9.284 -2.460 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.847 -10.479 -2.997 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.609 -11.904 -3.974 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.509 -10.505 -4.525 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.067 -12.002 -4.833 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.218 -9.793 -6.741 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.211 -12.014 -6.958 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.941 -9.805 -8.866 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.727 -10.919 -8.975 1.00 0.00 H new ATOM 417 N ASN A 25 -1.210 -8.208 -3.727 1.00 0.00 N ATOM 418 CA ASN A 25 -0.807 -6.890 -4.291 1.00 0.00 C ATOM 419 C ASN A 25 -0.494 -7.022 -5.783 1.00 0.00 C ATOM 420 O ASN A 25 0.547 -7.516 -6.168 1.00 0.00 O ATOM 421 CB ASN A 25 0.444 -6.483 -3.516 1.00 0.00 C ATOM 422 CG ASN A 25 0.463 -4.961 -3.352 1.00 0.00 C ATOM 423 OD1 ASN A 25 -0.508 -4.374 -2.920 1.00 0.00 O ATOM 424 ND2 ASN A 25 1.534 -4.293 -3.682 1.00 0.00 N ATOM 0 H ASN A 25 -0.491 -8.690 -3.188 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.600 -6.148 -4.198 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.454 -6.966 -2.539 1.00 0.00 H new ATOM 0 HB3 ASN A 25 1.338 -6.815 -4.045 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.555 -3.279 -3.577 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.350 -4.785 -4.045 1.00 0.00 H new ATOM 431 N ARG A 26 -1.386 -6.578 -6.624 1.00 0.00 N ATOM 432 CA ARG A 26 -1.142 -6.671 -8.090 1.00 0.00 C ATOM 433 C ARG A 26 0.103 -5.865 -8.467 1.00 0.00 C ATOM 434 O ARG A 26 0.625 -5.982 -9.558 1.00 0.00 O ATOM 435 CB ARG A 26 -2.388 -6.064 -8.733 1.00 0.00 C ATOM 436 CG ARG A 26 -2.523 -4.602 -8.303 1.00 0.00 C ATOM 437 CD ARG A 26 -3.985 -4.165 -8.425 1.00 0.00 C ATOM 438 NE ARG A 26 -3.982 -2.715 -8.086 1.00 0.00 N ATOM 439 CZ ARG A 26 -3.290 -1.876 -8.809 1.00 0.00 C ATOM 440 NH1 ARG A 26 -1.999 -1.782 -8.642 1.00 0.00 N ATOM 441 NH2 ARG A 26 -3.889 -1.131 -9.698 1.00 0.00 N ATOM 0 H ARG A 26 -2.275 -6.154 -6.359 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.970 -7.696 -8.420 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.319 -6.130 -9.819 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.274 -6.625 -8.435 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.181 -4.482 -7.275 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.890 -3.969 -8.925 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.365 -4.334 -9.433 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.624 -4.728 -7.745 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.521 -2.377 -7.289 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.531 -2.364 -7.947 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.458 -1.127 -9.206 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.898 -1.204 -9.828 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.348 -0.476 -10.262 1.00 0.00 H new ATOM 455 N PHE A 27 0.584 -5.047 -7.571 1.00 0.00 N ATOM 456 CA PHE A 27 1.795 -4.233 -7.874 1.00 0.00 C ATOM 457 C PHE A 27 3.056 -5.086 -7.721 1.00 0.00 C ATOM 458 O PHE A 27 3.752 -5.361 -8.679 1.00 0.00 O ATOM 459 CB PHE A 27 1.781 -3.108 -6.839 1.00 0.00 C ATOM 460 CG PHE A 27 2.373 -1.859 -7.445 1.00 0.00 C ATOM 461 CD1 PHE A 27 3.755 -1.641 -7.391 1.00 0.00 C ATOM 462 CD2 PHE A 27 1.539 -0.919 -8.062 1.00 0.00 C ATOM 463 CE1 PHE A 27 4.304 -0.484 -7.954 1.00 0.00 C ATOM 464 CE2 PHE A 27 2.089 0.240 -8.626 1.00 0.00 C ATOM 465 CZ PHE A 27 3.471 0.457 -8.572 1.00 0.00 C ATOM 0 H PHE A 27 0.190 -4.907 -6.641 1.00 0.00 H new ATOM 0 HA PHE A 27 1.793 -3.850 -8.895 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.760 -2.916 -6.509 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.351 -3.403 -5.958 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.398 -2.367 -6.914 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.473 -1.087 -8.103 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.370 -0.316 -7.912 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.447 0.966 -9.102 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.895 1.350 -9.007 1.00 0.00 H new ATOM 475 N THR A 28 3.354 -5.509 -6.524 1.00 0.00 N ATOM 476 CA THR A 28 4.569 -6.346 -6.308 1.00 0.00 C ATOM 477 C THR A 28 4.193 -7.831 -6.320 1.00 0.00 C ATOM 478 O THR A 28 4.958 -8.680 -5.908 1.00 0.00 O ATOM 479 CB THR A 28 5.097 -5.931 -4.933 1.00 0.00 C ATOM 480 OG1 THR A 28 6.339 -6.579 -4.681 1.00 0.00 O ATOM 481 CG2 THR A 28 4.084 -6.325 -3.858 1.00 0.00 C ATOM 0 H THR A 28 2.809 -5.311 -5.685 1.00 0.00 H new ATOM 0 HA THR A 28 5.317 -6.203 -7.088 1.00 0.00 H new ATOM 0 HB THR A 28 5.245 -4.851 -4.913 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.253 -7.536 -4.871 1.00 0.00 H new ATOM 0 HG21 THR A 28 4.460 -6.030 -2.878 1.00 0.00 H new ATOM 0 HG22 THR A 28 3.136 -5.822 -4.050 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.933 -7.404 -3.878 1.00 0.00 H new ATOM 489 N ASN A 29 3.019 -8.147 -6.795 1.00 0.00 N ATOM 490 CA ASN A 29 2.586 -9.575 -6.845 1.00 0.00 C ATOM 491 C ASN A 29 2.601 -10.194 -5.444 1.00 0.00 C ATOM 492 O ASN A 29 2.622 -11.399 -5.291 1.00 0.00 O ATOM 493 CB ASN A 29 3.607 -10.267 -7.748 1.00 0.00 C ATOM 494 CG ASN A 29 3.246 -11.747 -7.885 1.00 0.00 C ATOM 495 OD1 ASN A 29 2.032 -12.080 -8.226 1.00 0.00 O flip ATOM 496 ND2 ASN A 29 4.078 -12.609 -7.680 1.00 0.00 N flip ATOM 0 H ASN A 29 2.338 -7.476 -7.152 1.00 0.00 H new ATOM 0 HA ASN A 29 1.568 -9.680 -7.221 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.621 -9.793 -8.729 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.608 -10.163 -7.329 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.027 -12.348 -7.413 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.827 -13.593 -7.775 1.00 0.00 H new ATOM 503 N GLN A 30 2.589 -9.385 -4.420 1.00 0.00 N ATOM 504 CA GLN A 30 2.601 -9.937 -3.037 1.00 0.00 C ATOM 505 C GLN A 30 1.344 -10.769 -2.783 1.00 0.00 C ATOM 506 O GLN A 30 0.331 -10.602 -3.432 1.00 0.00 O ATOM 507 CB GLN A 30 2.620 -8.714 -2.121 1.00 0.00 C ATOM 508 CG GLN A 30 3.825 -8.804 -1.186 1.00 0.00 C ATOM 509 CD GLN A 30 3.993 -7.480 -0.439 1.00 0.00 C ATOM 510 OE1 GLN A 30 4.301 -6.466 -1.036 1.00 0.00 O ATOM 511 NE2 GLN A 30 3.805 -7.444 0.851 1.00 0.00 N ATOM 0 H GLN A 30 2.571 -8.367 -4.482 1.00 0.00 H new ATOM 0 HA GLN A 30 3.456 -10.592 -2.867 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.673 -7.801 -2.715 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.698 -8.665 -1.542 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.687 -9.619 -0.476 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.726 -9.028 -1.757 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.547 -8.294 1.353 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.916 -6.566 1.358 1.00 0.00 H new ATOM 520 N SER A 31 1.401 -11.661 -1.834 1.00 0.00 N ATOM 521 CA SER A 31 0.213 -12.503 -1.521 1.00 0.00 C ATOM 522 C SER A 31 0.175 -12.791 -0.020 1.00 0.00 C ATOM 523 O SER A 31 0.677 -13.797 0.444 1.00 0.00 O ATOM 524 CB SER A 31 0.409 -13.795 -2.316 1.00 0.00 C ATOM 525 OG SER A 31 1.715 -13.814 -2.879 1.00 0.00 O ATOM 0 H SER A 31 2.223 -11.844 -1.259 1.00 0.00 H new ATOM 0 HA SER A 31 -0.726 -12.016 -1.784 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.269 -14.659 -1.666 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.339 -13.866 -3.105 1.00 0.00 H new ATOM 0 HG SER A 31 1.840 -14.643 -3.387 1.00 0.00 H new ATOM 531 N LEU A 32 -0.405 -11.910 0.745 1.00 0.00 N ATOM 532 CA LEU A 32 -0.465 -12.118 2.218 1.00 0.00 C ATOM 533 C LEU A 32 -1.729 -12.887 2.602 1.00 0.00 C ATOM 534 O LEU A 32 -2.347 -13.542 1.787 1.00 0.00 O ATOM 535 CB LEU A 32 -0.512 -10.708 2.809 1.00 0.00 C ATOM 536 CG LEU A 32 0.741 -9.937 2.397 1.00 0.00 C ATOM 537 CD1 LEU A 32 0.800 -8.614 3.163 1.00 0.00 C ATOM 538 CD2 LEU A 32 1.976 -10.771 2.730 1.00 0.00 C ATOM 0 H LEU A 32 -0.842 -11.051 0.412 1.00 0.00 H new ATOM 0 HA LEU A 32 0.383 -12.697 2.583 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -1.403 -10.186 2.460 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.578 -10.760 3.896 1.00 0.00 H new ATOM 0 HG LEU A 32 0.712 -9.735 1.326 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.694 -8.063 2.870 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.084 -8.020 2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.833 -8.815 4.234 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.873 -10.225 2.438 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.004 -10.968 3.802 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.934 -11.716 2.188 1.00 0.00 H new ATOM 550 N TRP A 33 -2.115 -12.799 3.843 1.00 0.00 N ATOM 551 CA TRP A 33 -3.342 -13.508 4.306 1.00 0.00 C ATOM 552 C TRP A 33 -4.150 -12.590 5.226 1.00 0.00 C ATOM 553 O TRP A 33 -5.162 -12.979 5.775 1.00 0.00 O ATOM 554 CB TRP A 33 -2.825 -14.718 5.079 1.00 0.00 C ATOM 555 CG TRP A 33 -1.998 -15.565 4.174 1.00 0.00 C ATOM 556 CD1 TRP A 33 -0.681 -15.795 4.332 1.00 0.00 C ATOM 557 CD2 TRP A 33 -2.405 -16.295 2.982 1.00 0.00 C ATOM 558 NE1 TRP A 33 -0.244 -16.623 3.313 1.00 0.00 N ATOM 559 CE2 TRP A 33 -1.273 -16.958 2.454 1.00 0.00 C ATOM 560 CE3 TRP A 33 -3.633 -16.444 2.315 1.00 0.00 C ATOM 561 CZ2 TRP A 33 -1.356 -17.744 1.303 1.00 0.00 C ATOM 562 CZ3 TRP A 33 -3.722 -17.233 1.157 1.00 0.00 C ATOM 563 CH2 TRP A 33 -2.585 -17.881 0.652 1.00 0.00 C ATOM 0 H TRP A 33 -1.630 -12.263 4.563 1.00 0.00 H new ATOM 0 HA TRP A 33 -3.996 -13.799 3.484 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -2.232 -14.392 5.933 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -3.661 -15.296 5.474 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -0.065 -15.398 5.125 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.718 -16.946 3.209 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -4.514 -15.948 2.696 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.478 -18.242 0.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -4.671 -17.342 0.652 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -2.659 -18.486 -0.240 1.00 0.00 H new ATOM 574 N GLU A 34 -3.710 -11.372 5.394 1.00 0.00 N ATOM 575 CA GLU A 34 -4.448 -10.421 6.272 1.00 0.00 C ATOM 576 C GLU A 34 -4.129 -8.984 5.856 1.00 0.00 C ATOM 577 O GLU A 34 -3.057 -8.700 5.360 1.00 0.00 O ATOM 578 CB GLU A 34 -3.925 -10.701 7.681 1.00 0.00 C ATOM 579 CG GLU A 34 -5.106 -10.853 8.642 1.00 0.00 C ATOM 580 CD GLU A 34 -4.780 -11.923 9.686 1.00 0.00 C ATOM 581 OE1 GLU A 34 -3.868 -11.705 10.465 1.00 0.00 O ATOM 582 OE2 GLU A 34 -5.451 -12.942 9.688 1.00 0.00 O ATOM 0 H GLU A 34 -2.868 -10.994 4.959 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.529 -10.543 6.210 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.322 -11.609 7.683 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.278 -9.887 8.009 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.314 -9.902 9.133 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.004 -11.130 8.090 1.00 0.00 H new ATOM 589 N MET A 35 -5.049 -8.079 6.049 1.00 0.00 N ATOM 590 CA MET A 35 -4.794 -6.663 5.662 1.00 0.00 C ATOM 591 C MET A 35 -3.364 -6.259 6.030 1.00 0.00 C ATOM 592 O MET A 35 -2.940 -6.430 7.155 1.00 0.00 O ATOM 593 CB MET A 35 -5.807 -5.852 6.462 1.00 0.00 C ATOM 594 CG MET A 35 -6.783 -5.180 5.499 1.00 0.00 C ATOM 595 SD MET A 35 -6.712 -3.386 5.716 1.00 0.00 S ATOM 596 CE MET A 35 -8.077 -3.246 6.895 1.00 0.00 C ATOM 0 H MET A 35 -5.966 -8.259 6.458 1.00 0.00 H new ATOM 0 HA MET A 35 -4.897 -6.501 4.589 1.00 0.00 H new ATOM 0 HB2 MET A 35 -6.347 -6.500 7.152 1.00 0.00 H new ATOM 0 HB3 MET A 35 -5.296 -5.101 7.064 1.00 0.00 H new ATOM 0 HG2 MET A 35 -6.533 -5.442 4.471 1.00 0.00 H new ATOM 0 HG3 MET A 35 -7.796 -5.539 5.683 1.00 0.00 H new ATOM 0 HE1 MET A 35 -8.213 -2.201 7.172 1.00 0.00 H new ATOM 0 HE2 MET A 35 -8.992 -3.622 6.438 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.849 -3.831 7.786 1.00 0.00 H new ATOM 606 N PRO A 36 -2.664 -5.745 5.056 1.00 0.00 N ATOM 607 CA PRO A 36 -1.263 -5.320 5.269 1.00 0.00 C ATOM 608 C PRO A 36 -1.216 -3.948 5.945 1.00 0.00 C ATOM 609 O PRO A 36 -2.200 -3.472 6.474 1.00 0.00 O ATOM 610 CB PRO A 36 -0.696 -5.252 3.855 1.00 0.00 C ATOM 611 CG PRO A 36 -1.875 -5.022 2.959 1.00 0.00 C ATOM 612 CD PRO A 36 -3.110 -5.510 3.680 1.00 0.00 C ATOM 0 HA PRO A 36 -0.702 -5.993 5.917 1.00 0.00 H new ATOM 0 HB2 PRO A 36 0.030 -4.445 3.762 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -0.180 -6.176 3.595 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.969 -3.964 2.716 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.748 -5.555 2.017 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -3.909 -4.770 3.643 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.499 -6.422 3.228 1.00 0.00 H new ATOM 620 N VAL A 37 -0.079 -3.310 5.931 1.00 0.00 N ATOM 621 CA VAL A 37 0.032 -1.969 6.572 1.00 0.00 C ATOM 622 C VAL A 37 0.754 -0.996 5.638 1.00 0.00 C ATOM 623 O VAL A 37 1.206 -1.364 4.572 1.00 0.00 O ATOM 624 CB VAL A 37 0.850 -2.204 7.841 1.00 0.00 C ATOM 625 CG1 VAL A 37 0.740 -0.983 8.755 1.00 0.00 C ATOM 626 CG2 VAL A 37 0.310 -3.436 8.572 1.00 0.00 C ATOM 0 H VAL A 37 0.779 -3.659 5.503 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.943 -1.533 6.791 1.00 0.00 H new ATOM 0 HB VAL A 37 1.895 -2.365 7.575 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.324 -1.152 9.660 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.122 -0.104 8.236 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.304 -0.821 9.022 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.892 -3.606 9.478 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.735 -3.273 8.837 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.388 -4.308 7.922 1.00 0.00 H new