USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 hydrogens (3 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 32 HIS : no HD1:sc= -1.68! C(o=-2.6!,f=-6.4!) USER MOD Set 1.2: B 50 TYR OH : rot 94:sc= -0.958! USER MOD Single : A 19 MET CE :methyl -153:sc= -5.77! (180deg=-6.41!) USER MOD Single : A 21 LYS NZ :NH3+ 143:sc= -0.059 (180deg=-0.279) USER MOD Single : A 22 THR OG1 : rot -160:sc= -0.83 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 63:sc= 0.664 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.00076) USER MOD Single : A 28 TYR OH : rot -15:sc= -3.45! USER MOD Single : A 31 ASN : amide:sc= -1.66! C(o=-1.7!,f=-22!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 36 THR OG1 : rot 180:sc= -1.31 USER MOD Single : A 37 THR OG1 : rot -100:sc= -0.521 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.305 X(o=-0.31,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 7.113 -13.047 15.612 1.00 0.00 N ATOM 2 CA PHE A 5 7.765 -12.284 14.509 1.00 0.00 C ATOM 3 C PHE A 5 7.668 -13.064 13.196 1.00 0.00 C ATOM 4 O PHE A 5 6.946 -14.035 13.091 1.00 0.00 O ATOM 5 CB PHE A 5 9.225 -12.137 14.940 1.00 0.00 C ATOM 6 CG PHE A 5 9.626 -10.683 14.877 1.00 0.00 C ATOM 7 CD1 PHE A 5 9.157 -9.785 15.843 1.00 0.00 C ATOM 8 CD2 PHE A 5 10.466 -10.233 13.851 1.00 0.00 C ATOM 9 CE1 PHE A 5 9.528 -8.436 15.783 1.00 0.00 C ATOM 10 CE2 PHE A 5 10.836 -8.884 13.792 1.00 0.00 C ATOM 11 CZ PHE A 5 10.368 -7.986 14.759 1.00 0.00 C ATOM 0 HA PHE A 5 7.291 -11.318 14.338 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.356 -12.518 15.953 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.868 -12.731 14.291 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.509 -10.132 16.634 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.828 -10.926 13.106 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.165 -7.743 16.528 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.483 -8.536 13.000 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.656 -6.946 14.714 1.00 0.00 H new ATOM 21 N GLU A 6 8.390 -12.646 12.192 1.00 0.00 N ATOM 22 CA GLU A 6 8.338 -13.363 10.885 1.00 0.00 C ATOM 23 C GLU A 6 6.889 -13.497 10.411 1.00 0.00 C ATOM 24 O GLU A 6 6.485 -14.522 9.899 1.00 0.00 O ATOM 25 CB GLU A 6 8.939 -14.740 11.166 1.00 0.00 C ATOM 26 CG GLU A 6 9.665 -15.245 9.917 1.00 0.00 C ATOM 27 CD GLU A 6 9.727 -16.774 9.946 1.00 0.00 C ATOM 28 OE1 GLU A 6 8.824 -17.373 10.505 1.00 0.00 O ATOM 29 OE2 GLU A 6 10.678 -17.317 9.408 1.00 0.00 O ATOM 0 H GLU A 6 9.014 -11.839 12.220 1.00 0.00 H new ATOM 0 HA GLU A 6 8.880 -12.833 10.102 1.00 0.00 H new ATOM 0 HB2 GLU A 6 9.633 -14.681 12.004 1.00 0.00 H new ATOM 0 HB3 GLU A 6 8.154 -15.440 11.451 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.145 -14.908 9.020 1.00 0.00 H new ATOM 0 HG3 GLU A 6 10.672 -14.830 9.876 1.00 0.00 H new ATOM 36 N ILE A 7 6.103 -12.468 10.579 1.00 0.00 N ATOM 37 CA ILE A 7 4.679 -12.537 10.138 1.00 0.00 C ATOM 38 C ILE A 7 4.605 -12.737 8.618 1.00 0.00 C ATOM 39 O ILE A 7 5.428 -12.222 7.889 1.00 0.00 O ATOM 40 CB ILE A 7 4.077 -11.189 10.532 1.00 0.00 C ATOM 41 CG1 ILE A 7 4.817 -10.067 9.798 1.00 0.00 C ATOM 42 CG2 ILE A 7 4.217 -10.988 12.043 1.00 0.00 C ATOM 43 CD1 ILE A 7 4.081 -8.744 10.017 1.00 0.00 C ATOM 0 H ILE A 7 6.384 -11.583 11.002 1.00 0.00 H new ATOM 0 HA ILE A 7 4.144 -13.370 10.594 1.00 0.00 H new ATOM 0 HB ILE A 7 3.022 -11.169 10.260 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.841 -9.991 10.165 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.876 -10.291 8.733 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.787 -10.026 12.323 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.692 -11.787 12.567 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.272 -11.008 12.316 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.607 -7.944 9.495 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.065 -8.824 9.629 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.046 -8.519 11.083 1.00 0.00 H new ATOM 55 N PRO A 8 3.616 -13.481 8.186 1.00 0.00 N ATOM 56 CA PRO A 8 3.445 -13.742 6.735 1.00 0.00 C ATOM 57 C PRO A 8 2.942 -12.485 6.021 1.00 0.00 C ATOM 58 O PRO A 8 2.859 -11.420 6.603 1.00 0.00 O ATOM 59 CB PRO A 8 2.395 -14.848 6.689 1.00 0.00 C ATOM 60 CG PRO A 8 1.627 -14.707 7.965 1.00 0.00 C ATOM 61 CD PRO A 8 2.576 -14.143 8.990 1.00 0.00 C ATOM 0 HA PRO A 8 4.374 -14.023 6.239 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.743 -14.738 5.822 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.860 -15.831 6.615 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.770 -14.047 7.829 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.238 -15.672 8.290 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.075 -13.438 9.653 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.997 -14.928 9.619 1.00 0.00 H new ATOM 69 N ASP A 9 2.606 -12.597 4.766 1.00 0.00 N ATOM 70 CA ASP A 9 2.109 -11.407 4.016 1.00 0.00 C ATOM 71 C ASP A 9 1.263 -11.852 2.820 1.00 0.00 C ATOM 72 O ASP A 9 1.300 -11.254 1.764 1.00 0.00 O ATOM 73 CB ASP A 9 3.370 -10.684 3.543 1.00 0.00 C ATOM 74 CG ASP A 9 3.324 -9.227 4.006 1.00 0.00 C ATOM 75 OD1 ASP A 9 3.461 -9.000 5.197 1.00 0.00 O ATOM 76 OD2 ASP A 9 3.156 -8.362 3.162 1.00 0.00 O ATOM 0 H ASP A 9 2.654 -13.461 4.226 1.00 0.00 H new ATOM 0 HA ASP A 9 1.477 -10.765 4.629 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.256 -11.176 3.943 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.443 -10.730 2.456 1.00 0.00 H new ATOM 81 N ASP A 10 0.500 -12.899 2.979 1.00 0.00 N ATOM 82 CA ASP A 10 -0.347 -13.384 1.856 1.00 0.00 C ATOM 83 C ASP A 10 -1.392 -12.327 1.484 1.00 0.00 C ATOM 84 O ASP A 10 -1.811 -12.228 0.349 1.00 0.00 O ATOM 85 CB ASP A 10 -1.021 -14.640 2.401 1.00 0.00 C ATOM 86 CG ASP A 10 -1.800 -14.293 3.672 1.00 0.00 C ATOM 87 OD1 ASP A 10 -1.168 -13.905 4.641 1.00 0.00 O ATOM 88 OD2 ASP A 10 -3.012 -14.422 3.653 1.00 0.00 O ATOM 0 H ASP A 10 0.428 -13.440 3.841 1.00 0.00 H new ATOM 0 HA ASP A 10 0.229 -13.584 0.953 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.694 -15.058 1.652 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.272 -15.402 2.618 1.00 0.00 H new ATOM 93 N VAL A 11 -1.815 -11.538 2.433 1.00 0.00 N ATOM 94 CA VAL A 11 -2.833 -10.491 2.134 1.00 0.00 C ATOM 95 C VAL A 11 -2.141 -9.171 1.756 1.00 0.00 C ATOM 96 O VAL A 11 -1.530 -8.539 2.595 1.00 0.00 O ATOM 97 CB VAL A 11 -3.622 -10.327 3.432 1.00 0.00 C ATOM 98 CG1 VAL A 11 -4.753 -9.320 3.215 1.00 0.00 C ATOM 99 CG2 VAL A 11 -4.212 -11.678 3.840 1.00 0.00 C ATOM 0 H VAL A 11 -1.500 -11.573 3.402 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.475 -10.765 1.297 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.961 -9.966 4.220 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -5.317 -9.202 4.140 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.332 -8.358 2.921 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.416 -9.682 2.429 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.776 -11.564 4.766 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.875 -12.038 3.053 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.406 -12.396 3.992 1.00 0.00 H new ATOM 109 N PRO A 12 -2.256 -8.793 0.504 1.00 0.00 N ATOM 110 CA PRO A 12 -1.624 -7.537 0.039 1.00 0.00 C ATOM 111 C PRO A 12 -2.442 -6.320 0.492 1.00 0.00 C ATOM 112 O PRO A 12 -2.175 -5.735 1.523 1.00 0.00 O ATOM 113 CB PRO A 12 -1.620 -7.677 -1.480 1.00 0.00 C ATOM 114 CG PRO A 12 -2.733 -8.630 -1.798 1.00 0.00 C ATOM 115 CD PRO A 12 -2.970 -9.486 -0.579 1.00 0.00 C ATOM 0 HA PRO A 12 -0.623 -7.383 0.443 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.779 -6.713 -1.963 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.663 -8.058 -1.836 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.639 -8.085 -2.064 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.471 -9.250 -2.655 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.034 -9.576 -0.359 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.587 -10.496 -0.723 1.00 0.00 H new ATOM 123 N LEU A 13 -3.436 -5.933 -0.262 1.00 0.00 N ATOM 124 CA LEU A 13 -4.260 -4.755 0.138 1.00 0.00 C ATOM 125 C LEU A 13 -5.735 -5.005 -0.208 1.00 0.00 C ATOM 126 O LEU A 13 -6.036 -5.779 -1.095 1.00 0.00 O ATOM 127 CB LEU A 13 -3.702 -3.587 -0.676 1.00 0.00 C ATOM 128 CG LEU A 13 -2.321 -3.202 -0.133 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.243 -4.016 -0.853 1.00 0.00 C ATOM 130 CD2 LEU A 13 -2.076 -1.712 -0.372 1.00 0.00 C ATOM 0 H LEU A 13 -3.713 -6.380 -1.136 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.215 -4.558 1.209 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.627 -3.865 -1.727 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.378 -2.734 -0.619 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.281 -3.411 0.936 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.261 -3.742 -0.467 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.416 -5.079 -0.684 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.283 -3.808 -1.922 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.094 -1.438 0.014 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.117 -1.503 -1.441 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.842 -1.130 0.140 1.00 0.00 H new ATOM 142 N PRO A 14 -6.614 -4.343 0.507 1.00 0.00 N ATOM 143 CA PRO A 14 -8.068 -4.513 0.263 1.00 0.00 C ATOM 144 C PRO A 14 -8.485 -3.832 -1.046 1.00 0.00 C ATOM 145 O PRO A 14 -7.659 -3.484 -1.866 1.00 0.00 O ATOM 146 CB PRO A 14 -8.720 -3.840 1.466 1.00 0.00 C ATOM 147 CG PRO A 14 -7.710 -2.851 1.954 1.00 0.00 C ATOM 148 CD PRO A 14 -6.347 -3.389 1.594 1.00 0.00 C ATOM 0 HA PRO A 14 -8.361 -5.558 0.159 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.651 -3.347 1.185 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.965 -4.567 2.240 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.873 -1.876 1.494 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.797 -2.713 3.032 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.677 -2.593 1.270 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.873 -3.877 2.446 1.00 0.00 H new ATOM 156 N ALA A 15 -9.761 -3.652 -1.251 1.00 0.00 N ATOM 157 CA ALA A 15 -10.235 -3.005 -2.511 1.00 0.00 C ATOM 158 C ALA A 15 -9.942 -1.502 -2.488 1.00 0.00 C ATOM 159 O ALA A 15 -9.566 -0.947 -1.476 1.00 0.00 O ATOM 160 CB ALA A 15 -11.743 -3.257 -2.540 1.00 0.00 C ATOM 0 H ALA A 15 -10.498 -3.925 -0.601 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.734 -3.407 -3.392 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.169 -2.811 -3.439 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.933 -4.330 -2.542 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.204 -2.809 -1.659 1.00 0.00 H new ATOM 166 N GLY A 16 -10.117 -0.841 -3.601 1.00 0.00 N ATOM 167 CA GLY A 16 -9.852 0.625 -3.651 1.00 0.00 C ATOM 168 C GLY A 16 -8.360 0.896 -3.427 1.00 0.00 C ATOM 169 O GLY A 16 -7.956 2.016 -3.189 1.00 0.00 O ATOM 0 H GLY A 16 -10.432 -1.254 -4.479 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.162 1.026 -4.616 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.441 1.136 -2.889 1.00 0.00 H new ATOM 173 N TRP A 17 -7.537 -0.117 -3.495 1.00 0.00 N ATOM 174 CA TRP A 17 -6.078 0.095 -3.278 1.00 0.00 C ATOM 175 C TRP A 17 -5.292 -0.188 -4.560 1.00 0.00 C ATOM 176 O TRP A 17 -5.588 -1.117 -5.285 1.00 0.00 O ATOM 177 CB TRP A 17 -5.701 -0.911 -2.197 1.00 0.00 C ATOM 178 CG TRP A 17 -5.788 -0.249 -0.867 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.853 -0.304 -0.037 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.792 0.572 -0.206 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.568 0.433 1.100 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.305 0.992 1.041 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.500 0.984 -0.568 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.559 1.798 1.903 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.750 1.794 0.293 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.273 2.200 1.524 1.00 0.00 C ATOM 0 H TRP A 17 -7.812 -1.079 -3.691 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.851 1.122 -2.993 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.369 -1.771 -2.234 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.691 -1.285 -2.366 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.774 -0.835 -0.229 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.210 0.549 1.884 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.083 0.675 -1.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -4.970 2.108 2.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.758 2.108 0.003 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.685 2.823 2.182 1.00 0.00 H new ATOM 197 N GLU A 18 -4.291 0.604 -4.850 1.00 0.00 N ATOM 198 CA GLU A 18 -3.499 0.360 -6.090 1.00 0.00 C ATOM 199 C GLU A 18 -1.998 0.339 -5.795 1.00 0.00 C ATOM 200 O GLU A 18 -1.352 1.372 -5.776 1.00 0.00 O ATOM 201 CB GLU A 18 -3.822 1.533 -7.014 1.00 0.00 C ATOM 202 CG GLU A 18 -4.742 1.062 -8.140 1.00 0.00 C ATOM 203 CD GLU A 18 -6.165 0.893 -7.602 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.845 1.896 -7.457 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.550 -0.236 -7.343 1.00 0.00 O ATOM 0 H GLU A 18 -3.991 1.400 -4.288 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.750 -0.605 -6.531 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.302 2.332 -6.449 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.903 1.945 -7.430 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.734 1.784 -8.956 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.381 0.117 -8.547 1.00 0.00 H new ATOM 212 N MET A 19 -1.426 -0.821 -5.594 1.00 0.00 N ATOM 213 CA MET A 19 0.037 -0.866 -5.346 1.00 0.00 C ATOM 214 C MET A 19 0.755 -0.462 -6.627 1.00 0.00 C ATOM 215 O MET A 19 0.559 -1.043 -7.677 1.00 0.00 O ATOM 216 CB MET A 19 0.390 -2.307 -4.984 1.00 0.00 C ATOM 217 CG MET A 19 -0.077 -3.269 -6.085 1.00 0.00 C ATOM 218 SD MET A 19 -0.587 -4.841 -5.345 1.00 0.00 S ATOM 219 CE MET A 19 -1.864 -4.183 -4.242 1.00 0.00 C ATOM 0 H MET A 19 -1.903 -1.722 -5.592 1.00 0.00 H new ATOM 0 HA MET A 19 0.332 -0.191 -4.543 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.467 -2.400 -4.845 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.078 -2.575 -4.037 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.908 -2.829 -6.637 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.728 -3.437 -6.800 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.976 -4.842 -3.381 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.574 -3.188 -3.903 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.811 -4.122 -4.778 1.00 0.00 H new ATOM 229 N ALA A 20 1.577 0.531 -6.550 1.00 0.00 N ATOM 230 CA ALA A 20 2.309 0.989 -7.755 1.00 0.00 C ATOM 231 C ALA A 20 3.580 1.694 -7.284 1.00 0.00 C ATOM 232 O ALA A 20 4.083 1.385 -6.223 1.00 0.00 O ATOM 233 CB ALA A 20 1.329 1.935 -8.461 1.00 0.00 C ATOM 0 H ALA A 20 1.778 1.053 -5.697 1.00 0.00 H new ATOM 0 HA ALA A 20 2.619 0.196 -8.436 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.789 2.324 -9.369 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.420 1.391 -8.719 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.080 2.763 -7.797 1.00 0.00 H new ATOM 239 N LYS A 21 4.126 2.615 -8.034 1.00 0.00 N ATOM 240 CA LYS A 21 5.375 3.272 -7.551 1.00 0.00 C ATOM 241 C LYS A 21 5.232 4.787 -7.487 1.00 0.00 C ATOM 242 O LYS A 21 4.412 5.382 -8.156 1.00 0.00 O ATOM 243 CB LYS A 21 6.455 2.864 -8.554 1.00 0.00 C ATOM 244 CG LYS A 21 7.780 3.539 -8.189 1.00 0.00 C ATOM 245 CD LYS A 21 8.813 3.259 -9.281 1.00 0.00 C ATOM 246 CE LYS A 21 8.792 4.396 -10.305 1.00 0.00 C ATOM 247 NZ LYS A 21 8.106 3.822 -11.498 1.00 0.00 N ATOM 0 H LYS A 21 3.773 2.934 -8.936 1.00 0.00 H new ATOM 0 HA LYS A 21 5.619 2.961 -6.535 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.575 1.781 -8.553 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.155 3.150 -9.562 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.634 4.614 -8.078 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.139 3.165 -7.230 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.807 3.168 -8.842 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.593 2.310 -9.770 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.257 5.264 -9.921 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.801 4.726 -10.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.510 4.551 -11.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.817 3.493 -12.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.512 3.021 -11.205 1.00 0.00 H new ATOM 261 N THR A 22 6.037 5.411 -6.669 1.00 0.00 N ATOM 262 CA THR A 22 5.960 6.899 -6.540 1.00 0.00 C ATOM 263 C THR A 22 7.308 7.548 -6.855 1.00 0.00 C ATOM 264 O THR A 22 8.280 6.882 -7.154 1.00 0.00 O ATOM 265 CB THR A 22 5.547 7.192 -5.086 1.00 0.00 C ATOM 266 OG1 THR A 22 5.892 8.533 -4.768 1.00 0.00 O ATOM 267 CG2 THR A 22 6.253 6.245 -4.102 1.00 0.00 C ATOM 0 H THR A 22 6.742 4.959 -6.086 1.00 0.00 H new ATOM 0 HA THR A 22 5.239 7.311 -7.247 1.00 0.00 H new ATOM 0 HB THR A 22 4.471 7.039 -4.997 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.934 8.638 -3.795 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.940 6.478 -3.084 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.988 5.214 -4.336 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.332 6.371 -4.187 1.00 0.00 H new ATOM 275 N SER A 23 7.364 8.849 -6.795 1.00 0.00 N ATOM 276 CA SER A 23 8.639 9.564 -7.096 1.00 0.00 C ATOM 277 C SER A 23 9.657 9.334 -5.979 1.00 0.00 C ATOM 278 O SER A 23 9.735 10.088 -5.028 1.00 0.00 O ATOM 279 CB SER A 23 8.254 11.043 -7.173 1.00 0.00 C ATOM 280 OG SER A 23 7.784 11.342 -8.479 1.00 0.00 O ATOM 0 H SER A 23 6.579 9.452 -6.549 1.00 0.00 H new ATOM 0 HA SER A 23 9.099 9.211 -8.019 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.482 11.268 -6.437 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.115 11.667 -6.933 1.00 0.00 H new ATOM 0 HG SER A 23 7.536 12.289 -8.529 1.00 0.00 H new ATOM 286 N SER A 24 10.442 8.296 -6.087 1.00 0.00 N ATOM 287 CA SER A 24 11.465 8.007 -5.035 1.00 0.00 C ATOM 288 C SER A 24 12.230 6.731 -5.384 1.00 0.00 C ATOM 289 O SER A 24 13.405 6.598 -5.107 1.00 0.00 O ATOM 290 CB SER A 24 10.679 7.817 -3.735 1.00 0.00 C ATOM 291 OG SER A 24 10.904 8.927 -2.879 1.00 0.00 O ATOM 0 H SER A 24 10.420 7.632 -6.861 1.00 0.00 H new ATOM 0 HA SER A 24 12.196 8.811 -4.948 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.615 7.721 -3.952 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.988 6.895 -3.242 1.00 0.00 H new ATOM 0 HG SER A 24 10.567 9.742 -3.305 1.00 0.00 H new ATOM 297 N GLY A 25 11.565 5.791 -5.988 1.00 0.00 N ATOM 298 CA GLY A 25 12.234 4.514 -6.356 1.00 0.00 C ATOM 299 C GLY A 25 11.658 3.385 -5.503 1.00 0.00 C ATOM 300 O GLY A 25 12.306 2.389 -5.254 1.00 0.00 O ATOM 0 H GLY A 25 10.580 5.852 -6.245 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.082 4.301 -7.414 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.310 4.594 -6.198 1.00 0.00 H new ATOM 304 N GLN A 26 10.444 3.539 -5.046 1.00 0.00 N ATOM 305 CA GLN A 26 9.826 2.477 -4.203 1.00 0.00 C ATOM 306 C GLN A 26 8.359 2.274 -4.587 1.00 0.00 C ATOM 307 O GLN A 26 7.702 3.172 -5.107 1.00 0.00 O ATOM 308 CB GLN A 26 9.938 2.997 -2.769 1.00 0.00 C ATOM 309 CG GLN A 26 11.404 3.302 -2.450 1.00 0.00 C ATOM 310 CD GLN A 26 11.532 3.701 -0.978 1.00 0.00 C ATOM 311 OE1 GLN A 26 11.241 2.916 -0.097 1.00 0.00 O ATOM 312 NE2 GLN A 26 11.960 4.895 -0.673 1.00 0.00 N ATOM 0 H GLN A 26 9.855 4.353 -5.220 1.00 0.00 H new ATOM 0 HA GLN A 26 10.319 1.513 -4.330 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.334 3.896 -2.649 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.549 2.256 -2.071 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.022 2.428 -2.656 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.767 4.107 -3.089 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.204 5.554 -1.413 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.051 5.170 0.305 1.00 0.00 H new ATOM 321 N ARG A 27 7.835 1.100 -4.331 1.00 0.00 N ATOM 322 CA ARG A 27 6.412 0.837 -4.676 1.00 0.00 C ATOM 323 C ARG A 27 5.497 1.345 -3.579 1.00 0.00 C ATOM 324 O ARG A 27 5.522 0.866 -2.462 1.00 0.00 O ATOM 325 CB ARG A 27 6.258 -0.682 -4.791 1.00 0.00 C ATOM 326 CG ARG A 27 6.011 -1.037 -6.255 1.00 0.00 C ATOM 327 CD ARG A 27 7.349 -1.263 -6.960 1.00 0.00 C ATOM 328 NE ARG A 27 7.055 -2.270 -8.023 1.00 0.00 N ATOM 329 CZ ARG A 27 7.959 -2.584 -8.922 1.00 0.00 C ATOM 330 NH1 ARG A 27 9.143 -2.026 -8.913 1.00 0.00 N ATOM 331 NH2 ARG A 27 7.672 -3.466 -9.839 1.00 0.00 N ATOM 0 H ARG A 27 8.331 0.320 -3.901 1.00 0.00 H new ATOM 0 HA ARG A 27 6.146 1.343 -5.604 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.156 -1.182 -4.427 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.429 -1.026 -4.173 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.396 -1.934 -6.323 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.460 -0.235 -6.746 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.732 -0.337 -7.388 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.105 -1.630 -6.266 1.00 0.00 H new ATOM 0 HE ARG A 27 6.140 -2.720 -8.051 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.376 -1.335 -8.200 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.833 -2.282 -9.619 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.752 -3.905 -9.854 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.368 -3.716 -10.542 1.00 0.00 H new ATOM 345 N TYR A 28 4.663 2.279 -3.898 1.00 0.00 N ATOM 346 CA TYR A 28 3.715 2.777 -2.873 1.00 0.00 C ATOM 347 C TYR A 28 2.357 2.165 -3.115 1.00 0.00 C ATOM 348 O TYR A 28 2.151 1.416 -4.051 1.00 0.00 O ATOM 349 CB TYR A 28 3.687 4.317 -2.969 1.00 0.00 C ATOM 350 CG TYR A 28 2.872 4.836 -4.152 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.604 4.033 -5.273 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.422 6.165 -4.136 1.00 0.00 C ATOM 353 CE1 TYR A 28 1.907 4.554 -6.359 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.713 6.676 -5.224 1.00 0.00 C ATOM 355 CZ TYR A 28 1.461 5.874 -6.338 1.00 0.00 C ATOM 356 OH TYR A 28 0.786 6.388 -7.423 1.00 0.00 O ATOM 0 H TYR A 28 4.593 2.719 -4.816 1.00 0.00 H new ATOM 0 HA TYR A 28 4.022 2.495 -1.866 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.274 4.724 -2.046 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.709 4.687 -3.051 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.940 3.007 -5.292 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.625 6.793 -3.281 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.711 3.933 -7.221 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.358 7.696 -5.204 1.00 0.00 H new ATOM 0 HH TYR A 28 0.912 5.799 -8.196 1.00 0.00 H new ATOM 366 N PHE A 29 1.441 2.466 -2.276 1.00 0.00 N ATOM 367 CA PHE A 29 0.096 1.904 -2.433 1.00 0.00 C ATOM 368 C PHE A 29 -0.885 3.052 -2.449 1.00 0.00 C ATOM 369 O PHE A 29 -1.215 3.639 -1.433 1.00 0.00 O ATOM 370 CB PHE A 29 -0.052 0.956 -1.249 1.00 0.00 C ATOM 371 CG PHE A 29 0.967 -0.142 -1.458 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.320 0.065 -1.134 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.572 -1.348 -2.036 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.258 -0.943 -1.387 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.512 -2.350 -2.292 1.00 0.00 C ATOM 376 CZ PHE A 29 2.854 -2.150 -1.968 1.00 0.00 C ATOM 0 H PHE A 29 1.564 3.086 -1.475 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.084 1.353 -3.356 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.125 1.477 -0.308 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.061 0.547 -1.202 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.634 0.999 -0.691 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.466 -1.509 -2.287 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.296 -0.789 -1.133 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.199 -3.281 -2.741 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.580 -2.925 -2.165 1.00 0.00 H new ATOM 386 N LEU A 30 -1.304 3.405 -3.629 1.00 0.00 N ATOM 387 CA LEU A 30 -2.226 4.547 -3.783 1.00 0.00 C ATOM 388 C LEU A 30 -3.620 4.152 -3.292 1.00 0.00 C ATOM 389 O LEU A 30 -4.327 3.387 -3.922 1.00 0.00 O ATOM 390 CB LEU A 30 -2.211 4.854 -5.287 1.00 0.00 C ATOM 391 CG LEU A 30 -1.690 6.270 -5.543 1.00 0.00 C ATOM 392 CD1 LEU A 30 -1.808 6.581 -7.034 1.00 0.00 C ATOM 393 CD2 LEU A 30 -2.498 7.297 -4.762 1.00 0.00 C ATOM 0 H LEU A 30 -1.041 2.943 -4.499 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.935 5.421 -3.200 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.582 4.130 -5.805 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.217 4.752 -5.695 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.651 6.322 -5.219 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.439 7.589 -7.226 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.217 5.864 -7.603 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.852 6.513 -7.338 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.108 8.295 -4.961 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.543 7.248 -5.069 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.423 7.084 -3.696 1.00 0.00 H new ATOM 405 N ASN A 31 -4.002 4.665 -2.156 1.00 0.00 N ATOM 406 CA ASN A 31 -5.335 4.340 -1.582 1.00 0.00 C ATOM 407 C ASN A 31 -6.425 5.140 -2.297 1.00 0.00 C ATOM 408 O ASN A 31 -6.569 6.331 -2.090 1.00 0.00 O ATOM 409 CB ASN A 31 -5.229 4.760 -0.115 1.00 0.00 C ATOM 410 CG ASN A 31 -6.544 4.481 0.605 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.610 4.651 0.047 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.508 4.062 1.837 1.00 0.00 N ATOM 0 H ASN A 31 -3.439 5.304 -1.595 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.597 3.288 -1.691 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.418 4.217 0.369 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.987 5.821 -0.049 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.377 3.875 2.338 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.611 3.921 2.302 1.00 0.00 H new ATOM 419 N HIS A 32 -7.190 4.490 -3.134 1.00 0.00 N ATOM 420 CA HIS A 32 -8.277 5.201 -3.868 1.00 0.00 C ATOM 421 C HIS A 32 -9.514 5.369 -2.975 1.00 0.00 C ATOM 422 O HIS A 32 -10.515 5.918 -3.390 1.00 0.00 O ATOM 423 CB HIS A 32 -8.600 4.300 -5.060 1.00 0.00 C ATOM 424 CG HIS A 32 -8.098 4.940 -6.325 1.00 0.00 C ATOM 425 ND1 HIS A 32 -8.867 5.830 -7.059 1.00 0.00 N ATOM 426 CD2 HIS A 32 -6.909 4.828 -7.002 1.00 0.00 C ATOM 427 CE1 HIS A 32 -8.139 6.215 -8.123 1.00 0.00 C ATOM 428 NE2 HIS A 32 -6.937 5.633 -8.136 1.00 0.00 N ATOM 0 H HIS A 32 -7.108 3.495 -3.341 1.00 0.00 H new ATOM 0 HA HIS A 32 -7.975 6.202 -4.176 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.137 3.322 -4.926 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.676 4.137 -5.125 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.078 4.209 -6.700 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.484 6.910 -8.874 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.198 5.753 -8.829 1.00 0.00 H new ATOM 436 N ILE A 33 -9.455 4.915 -1.749 1.00 0.00 N ATOM 437 CA ILE A 33 -10.634 5.070 -0.840 1.00 0.00 C ATOM 438 C ILE A 33 -10.500 6.399 -0.112 1.00 0.00 C ATOM 439 O ILE A 33 -11.325 7.284 -0.234 1.00 0.00 O ATOM 440 CB ILE A 33 -10.603 3.915 0.189 1.00 0.00 C ATOM 441 CG1 ILE A 33 -9.866 2.679 -0.370 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.050 3.543 0.541 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.095 1.455 0.529 1.00 0.00 C ATOM 0 H ILE A 33 -8.647 4.446 -1.339 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.569 5.045 -1.400 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.063 4.245 1.077 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.218 2.466 -1.379 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.799 2.888 -0.442 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.050 2.729 1.266 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.555 4.410 0.968 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.574 3.226 -0.361 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -9.566 0.596 0.116 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.720 1.664 1.531 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.161 1.235 0.579 1.00 0.00 H new ATOM 455 N ASP A 34 -9.447 6.542 0.634 1.00 0.00 N ATOM 456 CA ASP A 34 -9.219 7.816 1.373 1.00 0.00 C ATOM 457 C ASP A 34 -8.264 8.719 0.583 1.00 0.00 C ATOM 458 O ASP A 34 -7.703 9.658 1.112 1.00 0.00 O ATOM 459 CB ASP A 34 -8.587 7.398 2.700 1.00 0.00 C ATOM 460 CG ASP A 34 -9.678 6.895 3.648 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.085 5.753 3.499 1.00 0.00 O ATOM 462 OD2 ASP A 34 -10.088 7.657 4.507 1.00 0.00 O ATOM 0 H ASP A 34 -8.729 5.830 0.767 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.141 8.379 1.522 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.847 6.616 2.532 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.062 8.242 3.147 1.00 0.00 H new ATOM 467 N GLN A 35 -8.070 8.440 -0.683 1.00 0.00 N ATOM 468 CA GLN A 35 -7.148 9.276 -1.513 1.00 0.00 C ATOM 469 C GLN A 35 -5.822 9.499 -0.782 1.00 0.00 C ATOM 470 O GLN A 35 -5.512 10.595 -0.357 1.00 0.00 O ATOM 471 CB GLN A 35 -7.875 10.606 -1.717 1.00 0.00 C ATOM 472 CG GLN A 35 -9.273 10.350 -2.283 1.00 0.00 C ATOM 473 CD GLN A 35 -9.806 11.632 -2.927 1.00 0.00 C ATOM 474 OE1 GLN A 35 -9.227 12.141 -3.865 1.00 0.00 O ATOM 475 NE2 GLN A 35 -10.894 12.180 -2.455 1.00 0.00 N ATOM 0 H GLN A 35 -8.512 7.666 -1.179 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.910 8.794 -2.462 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.948 11.140 -0.770 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.308 11.241 -2.398 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.237 9.548 -3.020 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.944 10.023 -1.489 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.380 11.752 -1.667 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.257 13.036 -2.875 1.00 0.00 H new ATOM 484 N THR A 36 -5.034 8.470 -0.636 1.00 0.00 N ATOM 485 CA THR A 36 -3.728 8.630 0.068 1.00 0.00 C ATOM 486 C THR A 36 -2.696 7.662 -0.515 1.00 0.00 C ATOM 487 O THR A 36 -3.009 6.848 -1.354 1.00 0.00 O ATOM 488 CB THR A 36 -4.018 8.287 1.529 1.00 0.00 C ATOM 489 OG1 THR A 36 -4.997 7.260 1.588 1.00 0.00 O ATOM 490 CG2 THR A 36 -4.537 9.531 2.254 1.00 0.00 C ATOM 0 H THR A 36 -5.236 7.528 -0.972 1.00 0.00 H new ATOM 0 HA THR A 36 -3.321 9.635 -0.040 1.00 0.00 H new ATOM 0 HB THR A 36 -3.102 7.944 2.010 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.182 7.038 2.524 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.744 9.285 3.296 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.785 10.319 2.209 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.453 9.876 1.774 1.00 0.00 H new ATOM 498 N THR A 37 -1.469 7.743 -0.079 1.00 0.00 N ATOM 499 CA THR A 37 -0.431 6.815 -0.618 1.00 0.00 C ATOM 500 C THR A 37 0.478 6.321 0.504 1.00 0.00 C ATOM 501 O THR A 37 1.102 7.101 1.196 1.00 0.00 O ATOM 502 CB THR A 37 0.388 7.636 -1.615 1.00 0.00 C ATOM 503 OG1 THR A 37 1.101 8.646 -0.916 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.531 8.280 -2.647 1.00 0.00 C ATOM 0 H THR A 37 -1.140 8.406 0.622 1.00 0.00 H new ATOM 0 HA THR A 37 -0.887 5.941 -1.083 1.00 0.00 H new ATOM 0 HB THR A 37 1.089 6.979 -2.130 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.630 9.501 -1.006 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.064 8.862 -3.351 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.074 7.503 -3.186 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.241 8.936 -2.143 1.00 0.00 H new ATOM 512 N THR A 38 0.579 5.035 0.677 1.00 0.00 N ATOM 513 CA THR A 38 1.477 4.507 1.744 1.00 0.00 C ATOM 514 C THR A 38 2.525 3.588 1.111 1.00 0.00 C ATOM 515 O THR A 38 2.306 3.023 0.061 1.00 0.00 O ATOM 516 CB THR A 38 0.573 3.738 2.715 1.00 0.00 C ATOM 517 OG1 THR A 38 1.337 3.323 3.839 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.018 2.513 2.021 1.00 0.00 C ATOM 0 H THR A 38 0.084 4.329 0.132 1.00 0.00 H new ATOM 0 HA THR A 38 2.013 5.298 2.268 1.00 0.00 H new ATOM 0 HB THR A 38 -0.239 4.388 3.041 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.762 2.833 4.463 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.659 1.973 2.719 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.606 2.831 1.160 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.788 1.859 1.688 1.00 0.00 H new ATOM 526 N TRP A 39 3.662 3.438 1.728 1.00 0.00 N ATOM 527 CA TRP A 39 4.711 2.557 1.132 1.00 0.00 C ATOM 528 C TRP A 39 4.524 1.123 1.635 1.00 0.00 C ATOM 529 O TRP A 39 4.616 0.174 0.884 1.00 0.00 O ATOM 530 CB TRP A 39 6.067 3.111 1.606 1.00 0.00 C ATOM 531 CG TRP A 39 6.120 4.610 1.485 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.638 5.477 2.408 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.697 5.429 0.420 1.00 0.00 C ATOM 534 NE1 TRP A 39 5.873 6.769 1.975 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.523 6.793 0.762 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.344 5.132 -0.796 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.975 7.818 -0.066 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.800 6.164 -1.629 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.618 7.504 -1.265 1.00 0.00 C ATOM 0 H TRP A 39 3.912 3.882 2.612 1.00 0.00 H new ATOM 0 HA TRP A 39 4.652 2.543 0.044 1.00 0.00 H new ATOM 0 HB2 TRP A 39 6.237 2.822 2.643 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.869 2.668 1.016 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.150 5.203 3.332 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.598 7.604 2.492 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.490 4.103 -1.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.829 8.850 0.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.295 5.924 -2.558 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.974 8.293 -1.911 1.00 0.00 H new ATOM 550 N GLN A 40 4.258 0.961 2.904 1.00 0.00 N ATOM 551 CA GLN A 40 4.063 -0.409 3.461 1.00 0.00 C ATOM 552 C GLN A 40 3.669 -0.324 4.938 1.00 0.00 C ATOM 553 O GLN A 40 4.424 0.149 5.764 1.00 0.00 O ATOM 554 CB GLN A 40 5.420 -1.100 3.307 1.00 0.00 C ATOM 555 CG GLN A 40 5.231 -2.446 2.605 1.00 0.00 C ATOM 556 CD GLN A 40 5.199 -3.565 3.647 1.00 0.00 C ATOM 557 OE1 GLN A 40 6.232 -4.012 4.106 1.00 0.00 O ATOM 558 NE2 GLN A 40 4.050 -4.039 4.042 1.00 0.00 N ATOM 0 H GLN A 40 4.167 1.720 3.580 1.00 0.00 H new ATOM 0 HA GLN A 40 3.270 -0.954 2.949 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.098 -0.470 2.731 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.877 -1.249 4.285 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.304 -2.442 2.032 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.043 -2.616 1.898 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.184 -3.663 3.656 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.018 -4.785 4.737 1.00 0.00 H new ATOM 567 N ASP A 41 2.494 -0.780 5.278 1.00 0.00 N ATOM 568 CA ASP A 41 2.053 -0.726 6.705 1.00 0.00 C ATOM 569 C ASP A 41 0.663 -1.362 6.863 1.00 0.00 C ATOM 570 O ASP A 41 0.508 -2.318 7.596 1.00 0.00 O ATOM 571 CB ASP A 41 2.009 0.762 7.064 1.00 0.00 C ATOM 572 CG ASP A 41 3.071 1.062 8.124 1.00 0.00 C ATOM 573 OD1 ASP A 41 3.234 0.248 9.018 1.00 0.00 O ATOM 574 OD2 ASP A 41 3.705 2.100 8.023 1.00 0.00 O ATOM 0 H ASP A 41 1.819 -1.188 4.631 1.00 0.00 H new ATOM 0 HA ASP A 41 2.728 -1.278 7.359 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.186 1.367 6.175 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.021 1.028 7.439 1.00 0.00 H new ATOM 579 N PRO A 42 -0.311 -0.812 6.172 1.00 0.00 N ATOM 580 CA PRO A 42 -1.691 -1.352 6.260 1.00 0.00 C ATOM 581 C PRO A 42 -1.785 -2.702 5.543 1.00 0.00 C ATOM 582 O PRO A 42 -1.314 -2.861 4.435 1.00 0.00 O ATOM 583 CB PRO A 42 -2.537 -0.299 5.552 1.00 0.00 C ATOM 584 CG PRO A 42 -1.592 0.393 4.622 1.00 0.00 C ATOM 585 CD PRO A 42 -0.229 0.341 5.263 1.00 0.00 C ATOM 0 HA PRO A 42 -2.015 -1.531 7.285 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -3.363 -0.757 5.007 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.974 0.401 6.264 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.580 -0.098 3.649 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.901 1.425 4.455 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.557 0.209 4.520 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.006 1.261 5.803 1.00 0.00 H new ATOM 593 N ARG A 43 -2.389 -3.676 6.168 1.00 0.00 N ATOM 594 CA ARG A 43 -2.514 -5.014 5.524 1.00 0.00 C ATOM 595 C ARG A 43 -1.140 -5.516 5.075 1.00 0.00 C ATOM 596 O ARG A 43 -0.803 -5.473 3.909 1.00 0.00 O ATOM 597 CB ARG A 43 -3.426 -4.789 4.317 1.00 0.00 C ATOM 598 CG ARG A 43 -4.521 -5.857 4.299 1.00 0.00 C ATOM 599 CD ARG A 43 -5.867 -5.212 4.633 1.00 0.00 C ATOM 600 NE ARG A 43 -6.341 -5.926 5.855 1.00 0.00 N ATOM 601 CZ ARG A 43 -6.854 -7.131 5.776 1.00 0.00 C ATOM 602 NH1 ARG A 43 -6.964 -7.745 4.622 1.00 0.00 N ATOM 603 NH2 ARG A 43 -7.260 -7.731 6.863 1.00 0.00 N ATOM 0 H ARG A 43 -2.802 -3.602 7.098 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.917 -5.764 6.204 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.873 -3.796 4.365 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.845 -4.833 3.396 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.566 -6.331 3.318 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.292 -6.641 5.021 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.758 -4.143 4.817 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.574 -5.324 3.811 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.265 -5.471 6.765 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.648 -7.286 3.768 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.365 -8.682 4.579 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.177 -7.263 7.765 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -7.660 -8.668 6.809 1.00 0.00 H new ATOM 617 N LYS A 44 -0.342 -5.990 5.992 1.00 0.00 N ATOM 618 CA LYS A 44 1.010 -6.493 5.618 1.00 0.00 C ATOM 619 C LYS A 44 0.892 -7.819 4.861 1.00 0.00 C ATOM 620 O LYS A 44 0.808 -7.778 3.645 1.00 0.00 O ATOM 621 CB LYS A 44 1.740 -6.698 6.946 1.00 0.00 C ATOM 622 CG LYS A 44 2.849 -5.654 7.085 1.00 0.00 C ATOM 623 CD LYS A 44 3.430 -5.713 8.500 1.00 0.00 C ATOM 624 CE LYS A 44 3.321 -4.334 9.154 1.00 0.00 C ATOM 625 NZ LYS A 44 2.160 -4.445 10.084 1.00 0.00 N ATOM 626 OXT LYS A 44 0.885 -8.851 5.512 1.00 0.00 O ATOM 0 H LYS A 44 -0.568 -6.051 6.985 1.00 0.00 H new ATOM 0 HA LYS A 44 1.540 -5.800 4.964 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.039 -6.612 7.776 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.163 -7.702 6.989 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.633 -5.840 6.350 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.453 -4.658 6.884 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.894 -6.453 9.094 1.00 0.00 H new ATOM 0 HD3 LYS A 44 4.473 -6.029 8.464 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.234 -4.077 9.690 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.159 -3.555 8.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.019 -3.538 10.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.304 -4.684 9.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.347 -5.190 10.785 1.00 0.00 H new TER 640 LYS A 44 HETATM 641 C ACE B 45 8.564 10.294 4.927 1.00 0.00 C HETATM 642 O ACE B 45 7.746 9.681 5.586 1.00 0.00 O HETATM 643 CH3 ACE B 45 9.445 11.364 5.573 1.00 0.00 C HETATM 0 H1 ACE B 45 10.494 11.089 5.460 1.00 0.00 H new HETATM 0 H2 ACE B 45 9.268 12.323 5.087 1.00 0.00 H new HETATM 0 H3 ACE B 45 9.203 11.444 6.633 1.00 0.00 H new ATOM 647 N PRO B 46 8.763 10.106 3.651 1.00 0.00 N ATOM 648 CA PRO B 46 8.044 10.964 2.674 1.00 0.00 C ATOM 649 C PRO B 46 6.763 10.272 2.198 1.00 0.00 C ATOM 650 O PRO B 46 6.473 9.154 2.575 1.00 0.00 O ATOM 651 CB PRO B 46 9.034 11.123 1.524 1.00 0.00 C ATOM 652 CG PRO B 46 9.918 9.925 1.611 1.00 0.00 C ATOM 653 CD PRO B 46 9.983 9.534 3.063 1.00 0.00 C ATOM 0 HA PRO B 46 7.737 11.921 3.095 1.00 0.00 H new ATOM 0 HB2 PRO B 46 8.520 11.166 0.564 1.00 0.00 H new ATOM 0 HB3 PRO B 46 9.607 12.045 1.621 1.00 0.00 H new ATOM 0 HG2 PRO B 46 9.521 9.108 1.008 1.00 0.00 H new ATOM 0 HG3 PRO B 46 10.913 10.150 1.227 1.00 0.00 H new ATOM 0 HD2 PRO B 46 10.011 8.451 3.182 1.00 0.00 H new ATOM 0 HD3 PRO B 46 10.878 9.931 3.542 1.00 0.00 H new ATOM 661 N LEU B 47 5.997 10.927 1.369 1.00 0.00 N ATOM 662 CA LEU B 47 4.736 10.308 0.869 1.00 0.00 C ATOM 663 C LEU B 47 4.078 11.221 -0.178 1.00 0.00 C ATOM 664 O LEU B 47 3.900 12.399 0.065 1.00 0.00 O ATOM 665 CB LEU B 47 3.845 10.181 2.105 1.00 0.00 C ATOM 666 CG LEU B 47 2.809 9.076 1.878 1.00 0.00 C ATOM 667 CD1 LEU B 47 3.206 7.835 2.679 1.00 0.00 C ATOM 668 CD2 LEU B 47 1.436 9.564 2.343 1.00 0.00 C ATOM 0 H LEU B 47 6.190 11.864 1.016 1.00 0.00 H new ATOM 0 HA LEU B 47 4.908 9.345 0.388 1.00 0.00 H new ATOM 0 HB2 LEU B 47 4.451 9.951 2.981 1.00 0.00 H new ATOM 0 HB3 LEU B 47 3.344 11.128 2.304 1.00 0.00 H new ATOM 0 HG LEU B 47 2.767 8.827 0.818 1.00 0.00 H new ATOM 0 HD11 LEU B 47 2.470 7.047 2.519 1.00 0.00 H new ATOM 0 HD12 LEU B 47 4.186 7.488 2.351 1.00 0.00 H new ATOM 0 HD13 LEU B 47 3.246 8.084 3.739 1.00 0.00 H new ATOM 0 HD21 LEU B 47 0.697 8.779 2.182 1.00 0.00 H new ATOM 0 HD22 LEU B 47 1.478 9.811 3.404 1.00 0.00 H new ATOM 0 HD23 LEU B 47 1.153 10.450 1.775 1.00 0.00 H new ATOM 680 N PRO B 48 3.738 10.657 -1.315 1.00 0.00 N ATOM 681 CA PRO B 48 3.098 11.456 -2.391 1.00 0.00 C ATOM 682 C PRO B 48 1.656 11.819 -2.006 1.00 0.00 C ATOM 683 O PRO B 48 0.931 10.991 -1.493 1.00 0.00 O ATOM 684 CB PRO B 48 3.121 10.521 -3.597 1.00 0.00 C ATOM 685 CG PRO B 48 3.175 9.144 -3.016 1.00 0.00 C ATOM 686 CD PRO B 48 3.910 9.250 -1.706 1.00 0.00 C ATOM 0 HA PRO B 48 3.607 12.401 -2.582 1.00 0.00 H new ATOM 0 HB2 PRO B 48 2.234 10.654 -4.217 1.00 0.00 H new ATOM 0 HB3 PRO B 48 3.985 10.716 -4.232 1.00 0.00 H new ATOM 0 HG2 PRO B 48 2.170 8.749 -2.864 1.00 0.00 H new ATOM 0 HG3 PRO B 48 3.688 8.460 -3.692 1.00 0.00 H new ATOM 0 HD2 PRO B 48 3.494 8.574 -0.959 1.00 0.00 H new ATOM 0 HD3 PRO B 48 4.963 8.992 -1.817 1.00 0.00 H new ATOM 694 N PRO B 49 1.279 13.049 -2.267 1.00 0.00 N ATOM 695 CA PRO B 49 -0.096 13.501 -1.934 1.00 0.00 C ATOM 696 C PRO B 49 -1.107 12.912 -2.924 1.00 0.00 C ATOM 697 O PRO B 49 -0.839 12.793 -4.102 1.00 0.00 O ATOM 698 CB PRO B 49 -0.021 15.017 -2.078 1.00 0.00 C ATOM 699 CG PRO B 49 1.105 15.263 -3.031 1.00 0.00 C ATOM 700 CD PRO B 49 2.076 14.122 -2.881 1.00 0.00 C ATOM 0 HA PRO B 49 -0.420 13.187 -0.942 1.00 0.00 H new ATOM 0 HB2 PRO B 49 -0.957 15.423 -2.461 1.00 0.00 H new ATOM 0 HB3 PRO B 49 0.165 15.496 -1.116 1.00 0.00 H new ATOM 0 HG2 PRO B 49 0.736 15.321 -4.055 1.00 0.00 H new ATOM 0 HG3 PRO B 49 1.592 16.213 -2.813 1.00 0.00 H new ATOM 0 HD2 PRO B 49 2.482 13.815 -3.845 1.00 0.00 H new ATOM 0 HD3 PRO B 49 2.922 14.399 -2.252 1.00 0.00 H new ATOM 708 N TYR B 50 -2.269 12.547 -2.453 1.00 0.00 N ATOM 709 CA TYR B 50 -3.296 11.970 -3.367 1.00 0.00 C ATOM 710 C TYR B 50 -4.698 12.398 -2.925 1.00 0.00 C ATOM 711 O TYR B 50 -5.645 12.059 -3.614 1.00 0.00 O ATOM 712 CB TYR B 50 -3.135 10.455 -3.247 1.00 0.00 C ATOM 713 CG TYR B 50 -3.961 9.777 -4.313 1.00 0.00 C ATOM 714 CD1 TYR B 50 -3.754 10.090 -5.661 1.00 0.00 C ATOM 715 CD2 TYR B 50 -4.935 8.836 -3.955 1.00 0.00 C ATOM 716 CE1 TYR B 50 -4.520 9.464 -6.652 1.00 0.00 C ATOM 717 CE2 TYR B 50 -5.701 8.211 -4.945 1.00 0.00 C ATOM 718 CZ TYR B 50 -5.494 8.524 -6.295 1.00 0.00 C ATOM 719 OH TYR B 50 -6.249 7.909 -7.271 1.00 0.00 O ATOM 720 OXT TYR B 50 -4.800 13.058 -1.902 1.00 0.00 O ATOM 0 H TYR B 50 -2.551 12.623 -1.476 1.00 0.00 H new ATOM 0 HA TYR B 50 -3.169 12.310 -4.395 1.00 0.00 H new ATOM 0 HB2 TYR B 50 -2.086 10.180 -3.355 1.00 0.00 H new ATOM 0 HB3 TYR B 50 -3.452 10.122 -2.259 1.00 0.00 H new ATOM 0 HD1 TYR B 50 -3.003 10.815 -5.937 1.00 0.00 H new ATOM 0 HD2 TYR B 50 -5.095 8.593 -2.915 1.00 0.00 H new ATOM 0 HE1 TYR B 50 -4.359 9.706 -7.692 1.00 0.00 H new ATOM 0 HE2 TYR B 50 -6.453 7.487 -4.668 1.00 0.00 H new ATOM 0 HH TYR B 50 -5.831 7.058 -7.520 1.00 0.00 H new TER 730 TYR B 50