USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=9 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= 0 X(o=0,f=0) USER MOD Set 1.2: B 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -151:sc= -5.93! (180deg=-6.98!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 120:sc= -0.552 USER MOD Single : A 23 SER OG : rot -170:sc= -0.19 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.191 X(o=-0.19,f=-0.28) USER MOD Single : A 28 TYR OH : rot -16:sc= -5.32! USER MOD Single : A 31 ASN : amide:sc= -2.13 K(o=-2.1,f=-19!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.451 USER MOD Single : A 37 THR OG1 : rot -95:sc= -0.428 USER MOD Single : A 38 THR OG1 : rot -102:sc= 0.425 USER MOD Single : A 40 GLN : amide:sc= -0.847 K(o=-0.85,f=-1.7!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 -5.531 -16.346 14.480 1.00 0.00 N ATOM 2 CA PHE A 5 -4.675 -16.599 15.675 1.00 0.00 C ATOM 3 C PHE A 5 -3.763 -15.398 15.937 1.00 0.00 C ATOM 4 O PHE A 5 -3.847 -14.754 16.964 1.00 0.00 O ATOM 5 CB PHE A 5 -3.847 -17.833 15.316 1.00 0.00 C ATOM 6 CG PHE A 5 -3.594 -18.648 16.562 1.00 0.00 C ATOM 7 CD1 PHE A 5 -2.912 -18.081 17.644 1.00 0.00 C ATOM 8 CD2 PHE A 5 -4.040 -19.974 16.633 1.00 0.00 C ATOM 9 CE1 PHE A 5 -2.677 -18.837 18.799 1.00 0.00 C ATOM 10 CE2 PHE A 5 -3.805 -20.730 17.789 1.00 0.00 C ATOM 11 CZ PHE A 5 -3.123 -20.162 18.871 1.00 0.00 C ATOM 0 HA PHE A 5 -5.264 -16.753 16.579 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.374 -18.435 14.575 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.901 -17.531 14.867 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.566 -17.059 17.588 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.565 -20.413 15.797 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.152 -18.398 19.634 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.150 -21.752 17.845 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.941 -20.746 19.761 1.00 0.00 H new ATOM 21 N GLU A 6 -2.891 -15.090 15.014 1.00 0.00 N ATOM 22 CA GLU A 6 -1.977 -13.930 15.211 1.00 0.00 C ATOM 23 C GLU A 6 -1.833 -13.141 13.907 1.00 0.00 C ATOM 24 O GLU A 6 -0.821 -13.205 13.239 1.00 0.00 O ATOM 25 CB GLU A 6 -0.637 -14.548 15.615 1.00 0.00 C ATOM 26 CG GLU A 6 -0.167 -15.507 14.519 1.00 0.00 C ATOM 27 CD GLU A 6 1.259 -15.145 14.099 1.00 0.00 C ATOM 28 OE1 GLU A 6 1.436 -14.077 13.535 1.00 0.00 O ATOM 29 OE2 GLU A 6 2.150 -15.940 14.350 1.00 0.00 O ATOM 0 H GLU A 6 -2.773 -15.591 14.134 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.349 -13.234 15.962 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.105 -13.765 15.770 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.740 -15.081 16.560 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.201 -16.534 14.881 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.836 -15.450 13.660 1.00 0.00 H new ATOM 36 N ILE A 7 -2.840 -12.396 13.540 1.00 0.00 N ATOM 37 CA ILE A 7 -2.762 -11.601 12.281 1.00 0.00 C ATOM 38 C ILE A 7 -2.391 -12.511 11.102 1.00 0.00 C ATOM 39 O ILE A 7 -1.229 -12.792 10.883 1.00 0.00 O ATOM 40 CB ILE A 7 -1.662 -10.569 12.528 1.00 0.00 C ATOM 41 CG1 ILE A 7 -2.047 -9.693 13.722 1.00 0.00 C ATOM 42 CG2 ILE A 7 -1.497 -9.691 11.287 1.00 0.00 C ATOM 43 CD1 ILE A 7 -0.951 -8.655 13.969 1.00 0.00 C ATOM 0 H ILE A 7 -3.714 -12.303 14.058 1.00 0.00 H new ATOM 0 HA ILE A 7 -3.713 -11.129 12.032 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.723 -11.082 12.738 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.997 -9.195 13.530 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.185 -10.310 14.610 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.712 -8.955 11.464 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.225 -10.313 10.434 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.435 -9.178 11.077 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.226 -8.031 14.820 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.010 -9.163 14.180 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.835 -8.030 13.083 1.00 0.00 H new ATOM 55 N PRO A 8 -3.392 -12.942 10.372 1.00 0.00 N ATOM 56 CA PRO A 8 -3.151 -13.827 9.206 1.00 0.00 C ATOM 57 C PRO A 8 -2.517 -13.036 8.059 1.00 0.00 C ATOM 58 O PRO A 8 -2.349 -11.836 8.139 1.00 0.00 O ATOM 59 CB PRO A 8 -4.548 -14.311 8.826 1.00 0.00 C ATOM 60 CG PRO A 8 -5.475 -13.256 9.341 1.00 0.00 C ATOM 61 CD PRO A 8 -4.825 -12.656 10.560 1.00 0.00 C ATOM 0 HA PRO A 8 -2.467 -14.647 9.425 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.645 -14.429 7.747 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.765 -15.281 9.274 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.650 -12.493 8.583 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.445 -13.684 9.593 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.013 -11.585 10.627 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.205 -13.105 11.478 1.00 0.00 H new ATOM 69 N ASP A 9 -2.161 -13.700 6.993 1.00 0.00 N ATOM 70 CA ASP A 9 -1.537 -12.984 5.843 1.00 0.00 C ATOM 71 C ASP A 9 -2.153 -13.463 4.526 1.00 0.00 C ATOM 72 O ASP A 9 -1.523 -14.156 3.752 1.00 0.00 O ATOM 73 CB ASP A 9 -0.054 -13.350 5.907 1.00 0.00 C ATOM 74 CG ASP A 9 0.780 -12.203 5.333 1.00 0.00 C ATOM 75 OD1 ASP A 9 0.236 -11.432 4.561 1.00 0.00 O ATOM 76 OD2 ASP A 9 1.946 -12.116 5.676 1.00 0.00 O ATOM 0 H ASP A 9 -2.275 -14.706 6.868 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.693 -11.906 5.893 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.239 -13.546 6.938 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.130 -14.265 5.344 1.00 0.00 H new ATOM 81 N ASP A 10 -3.378 -13.099 4.265 1.00 0.00 N ATOM 82 CA ASP A 10 -4.031 -13.533 2.996 1.00 0.00 C ATOM 83 C ASP A 10 -3.834 -12.473 1.910 1.00 0.00 C ATOM 84 O ASP A 10 -2.958 -12.581 1.075 1.00 0.00 O ATOM 85 CB ASP A 10 -5.512 -13.681 3.344 1.00 0.00 C ATOM 86 CG ASP A 10 -5.843 -15.161 3.546 1.00 0.00 C ATOM 87 OD1 ASP A 10 -5.981 -15.858 2.553 1.00 0.00 O ATOM 88 OD2 ASP A 10 -5.952 -15.573 4.689 1.00 0.00 O ATOM 0 H ASP A 10 -3.956 -12.520 4.875 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.610 -14.461 2.610 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.742 -13.119 4.249 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.127 -13.265 2.546 1.00 0.00 H new ATOM 93 N VAL A 11 -4.641 -11.447 1.913 1.00 0.00 N ATOM 94 CA VAL A 11 -4.498 -10.383 0.877 1.00 0.00 C ATOM 95 C VAL A 11 -3.644 -9.228 1.419 1.00 0.00 C ATOM 96 O VAL A 11 -3.746 -8.880 2.579 1.00 0.00 O ATOM 97 CB VAL A 11 -5.925 -9.910 0.600 1.00 0.00 C ATOM 98 CG1 VAL A 11 -5.909 -8.882 -0.534 1.00 0.00 C ATOM 99 CG2 VAL A 11 -6.791 -11.104 0.195 1.00 0.00 C ATOM 0 H VAL A 11 -5.392 -11.299 2.587 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.005 -10.746 -0.025 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.337 -9.453 1.500 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.926 -8.544 -0.733 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.293 -8.030 -0.244 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.496 -9.339 -1.433 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.808 -10.765 -0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.380 -11.563 -0.704 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.802 -11.836 1.003 1.00 0.00 H new ATOM 109 N PRO A 12 -2.825 -8.665 0.562 1.00 0.00 N ATOM 110 CA PRO A 12 -1.954 -7.540 0.979 1.00 0.00 C ATOM 111 C PRO A 12 -2.782 -6.261 1.152 1.00 0.00 C ATOM 112 O PRO A 12 -2.740 -5.617 2.180 1.00 0.00 O ATOM 113 CB PRO A 12 -0.970 -7.398 -0.177 1.00 0.00 C ATOM 114 CG PRO A 12 -1.679 -7.966 -1.365 1.00 0.00 C ATOM 115 CD PRO A 12 -2.632 -9.016 -0.854 1.00 0.00 C ATOM 0 HA PRO A 12 -1.457 -7.714 1.934 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.702 -6.354 -0.340 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.045 -7.937 0.025 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.218 -7.185 -1.901 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.967 -8.401 -2.066 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.575 -8.999 -1.401 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.218 -10.018 -0.964 1.00 0.00 H new ATOM 123 N LEU A 13 -3.535 -5.891 0.151 1.00 0.00 N ATOM 124 CA LEU A 13 -4.366 -4.658 0.257 1.00 0.00 C ATOM 125 C LEU A 13 -5.814 -4.964 -0.147 1.00 0.00 C ATOM 126 O LEU A 13 -6.051 -5.771 -1.024 1.00 0.00 O ATOM 127 CB LEU A 13 -3.727 -3.668 -0.720 1.00 0.00 C ATOM 128 CG LEU A 13 -2.353 -3.245 -0.192 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.258 -3.984 -0.966 1.00 0.00 C ATOM 130 CD2 LEU A 13 -2.176 -1.737 -0.376 1.00 0.00 C ATOM 0 H LEU A 13 -3.610 -6.390 -0.736 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.398 -4.262 1.272 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.625 -4.126 -1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.367 -2.794 -0.840 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.281 -3.493 0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.280 -3.683 -0.590 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.382 -5.059 -0.835 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.331 -3.737 -2.025 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.198 -1.437 0.000 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.250 -1.489 -1.435 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.954 -1.209 0.175 1.00 0.00 H new ATOM 142 N PRO A 14 -6.745 -4.315 0.513 1.00 0.00 N ATOM 143 CA PRO A 14 -8.180 -4.540 0.211 1.00 0.00 C ATOM 144 C PRO A 14 -8.558 -3.912 -1.135 1.00 0.00 C ATOM 145 O PRO A 14 -7.707 -3.558 -1.927 1.00 0.00 O ATOM 146 CB PRO A 14 -8.905 -3.846 1.360 1.00 0.00 C ATOM 147 CG PRO A 14 -7.945 -2.809 1.854 1.00 0.00 C ATOM 148 CD PRO A 14 -6.556 -3.326 1.585 1.00 0.00 C ATOM 0 HA PRO A 14 -8.435 -5.597 0.129 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.837 -3.392 1.022 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.162 -4.553 2.149 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.108 -1.860 1.344 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.089 -2.628 2.919 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.885 -2.525 1.275 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.120 -3.780 2.475 1.00 0.00 H new ATOM 156 N ALA A 15 -9.830 -3.778 -1.400 1.00 0.00 N ATOM 157 CA ALA A 15 -10.267 -3.183 -2.698 1.00 0.00 C ATOM 158 C ALA A 15 -10.022 -1.671 -2.704 1.00 0.00 C ATOM 159 O ALA A 15 -9.713 -1.076 -1.691 1.00 0.00 O ATOM 160 CB ALA A 15 -11.762 -3.483 -2.785 1.00 0.00 C ATOM 0 H ALA A 15 -10.586 -4.055 -0.774 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.716 -3.594 -3.544 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.161 -3.077 -3.714 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.919 -4.561 -2.763 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.275 -3.025 -1.939 1.00 0.00 H new ATOM 166 N GLY A 16 -10.159 -1.048 -3.843 1.00 0.00 N ATOM 167 CA GLY A 16 -9.934 0.425 -3.924 1.00 0.00 C ATOM 168 C GLY A 16 -8.457 0.747 -3.668 1.00 0.00 C ATOM 169 O GLY A 16 -8.089 1.889 -3.480 1.00 0.00 O ATOM 0 H GLY A 16 -10.417 -1.496 -4.722 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.229 0.792 -4.907 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.558 0.937 -3.192 1.00 0.00 H new ATOM 173 N TRP A 17 -7.605 -0.245 -3.653 1.00 0.00 N ATOM 174 CA TRP A 17 -6.160 0.018 -3.402 1.00 0.00 C ATOM 175 C TRP A 17 -5.332 -0.252 -4.659 1.00 0.00 C ATOM 176 O TRP A 17 -5.629 -1.144 -5.428 1.00 0.00 O ATOM 177 CB TRP A 17 -5.782 -0.964 -2.299 1.00 0.00 C ATOM 178 CG TRP A 17 -5.888 -0.276 -0.984 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.953 -0.338 -0.157 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.914 0.585 -0.340 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.689 0.429 0.966 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.440 1.019 0.898 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.634 1.023 -0.709 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.717 1.863 1.741 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.905 1.870 0.132 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.442 2.290 1.355 1.00 0.00 C ATOM 0 H TRP A 17 -7.849 -1.224 -3.804 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.972 1.055 -3.124 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.441 -1.832 -2.325 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.767 -1.330 -2.452 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.861 -0.894 -0.340 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.336 0.544 1.746 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.208 0.704 -1.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.138 2.184 2.683 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.921 2.202 -0.164 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.872 2.943 2.000 1.00 0.00 H new ATOM 197 N GLU A 18 -4.293 0.511 -4.876 1.00 0.00 N ATOM 198 CA GLU A 18 -3.454 0.283 -6.088 1.00 0.00 C ATOM 199 C GLU A 18 -1.965 0.326 -5.744 1.00 0.00 C ATOM 200 O GLU A 18 -1.368 1.386 -5.681 1.00 0.00 O ATOM 201 CB GLU A 18 -3.791 1.433 -7.036 1.00 0.00 C ATOM 202 CG GLU A 18 -4.610 0.903 -8.213 1.00 0.00 C ATOM 203 CD GLU A 18 -6.048 0.641 -7.759 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.521 1.371 -6.903 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.651 -0.286 -8.274 1.00 0.00 O ATOM 0 H GLU A 18 -3.991 1.276 -4.272 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.654 -0.695 -6.525 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.353 2.202 -6.506 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.875 1.900 -7.398 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.601 1.625 -9.030 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.165 -0.016 -8.595 1.00 0.00 H new ATOM 212 N MET A 19 -1.344 -0.811 -5.550 1.00 0.00 N ATOM 213 CA MET A 19 0.109 -0.796 -5.256 1.00 0.00 C ATOM 214 C MET A 19 0.846 -0.350 -6.512 1.00 0.00 C ATOM 215 O MET A 19 0.711 -0.932 -7.569 1.00 0.00 O ATOM 216 CB MET A 19 0.503 -2.224 -4.890 1.00 0.00 C ATOM 217 CG MET A 19 0.137 -3.186 -6.028 1.00 0.00 C ATOM 218 SD MET A 19 -0.372 -4.779 -5.332 1.00 0.00 S ATOM 219 CE MET A 19 -1.743 -4.169 -4.322 1.00 0.00 C ATOM 0 H MET A 19 -1.779 -1.733 -5.583 1.00 0.00 H new ATOM 0 HA MET A 19 0.357 -0.116 -4.441 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.574 -2.274 -4.693 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.004 -2.525 -3.973 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.669 -2.765 -6.629 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.991 -3.323 -6.691 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.872 -4.816 -3.454 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.526 -3.154 -3.989 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.659 -4.169 -4.913 1.00 0.00 H new ATOM 229 N ALA A 20 1.614 0.681 -6.403 1.00 0.00 N ATOM 230 CA ALA A 20 2.359 1.190 -7.581 1.00 0.00 C ATOM 231 C ALA A 20 3.643 1.853 -7.077 1.00 0.00 C ATOM 232 O ALA A 20 4.158 1.460 -6.048 1.00 0.00 O ATOM 233 CB ALA A 20 1.386 2.180 -8.237 1.00 0.00 C ATOM 0 H ALA A 20 1.763 1.203 -5.540 1.00 0.00 H new ATOM 0 HA ALA A 20 2.666 0.430 -8.300 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.850 2.613 -9.124 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.473 1.658 -8.523 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.143 2.974 -7.531 1.00 0.00 H new ATOM 239 N LYS A 21 4.183 2.831 -7.757 1.00 0.00 N ATOM 240 CA LYS A 21 5.438 3.444 -7.237 1.00 0.00 C ATOM 241 C LYS A 21 5.385 4.966 -7.245 1.00 0.00 C ATOM 242 O LYS A 21 4.636 5.578 -7.980 1.00 0.00 O ATOM 243 CB LYS A 21 6.548 2.935 -8.156 1.00 0.00 C ATOM 244 CG LYS A 21 7.087 1.608 -7.617 1.00 0.00 C ATOM 245 CD LYS A 21 8.131 1.051 -8.587 1.00 0.00 C ATOM 246 CE LYS A 21 8.066 -0.477 -8.585 1.00 0.00 C ATOM 247 NZ LYS A 21 9.134 -0.907 -9.530 1.00 0.00 N ATOM 0 H LYS A 21 3.821 3.222 -8.626 1.00 0.00 H new ATOM 0 HA LYS A 21 5.602 3.166 -6.196 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.164 2.800 -9.167 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.351 3.669 -8.215 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.532 1.756 -6.633 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.272 0.895 -7.494 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.949 1.432 -9.592 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.127 1.384 -8.296 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.237 -0.878 -7.586 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.087 -0.831 -8.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.153 -1.945 -9.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.941 -0.515 -10.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.055 -0.561 -9.193 1.00 0.00 H new ATOM 261 N THR A 22 6.189 5.573 -6.415 1.00 0.00 N ATOM 262 CA THR A 22 6.212 7.061 -6.344 1.00 0.00 C ATOM 263 C THR A 22 7.636 7.558 -6.098 1.00 0.00 C ATOM 264 O THR A 22 8.597 6.851 -6.315 1.00 0.00 O ATOM 265 CB THR A 22 5.322 7.417 -5.154 1.00 0.00 C ATOM 266 OG1 THR A 22 5.288 8.830 -5.000 1.00 0.00 O ATOM 267 CG2 THR A 22 5.883 6.777 -3.883 1.00 0.00 C ATOM 0 H THR A 22 6.833 5.100 -5.781 1.00 0.00 H new ATOM 0 HA THR A 22 5.865 7.519 -7.271 1.00 0.00 H new ATOM 0 HB THR A 22 4.313 7.044 -5.329 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.365 9.147 -5.089 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.247 7.032 -3.036 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.911 5.694 -4.003 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.892 7.148 -3.704 1.00 0.00 H new ATOM 275 N SER A 23 7.766 8.772 -5.638 1.00 0.00 N ATOM 276 CA SER A 23 9.121 9.343 -5.361 1.00 0.00 C ATOM 277 C SER A 23 10.075 9.089 -6.540 1.00 0.00 C ATOM 278 O SER A 23 10.145 9.870 -7.466 1.00 0.00 O ATOM 279 CB SER A 23 9.600 8.629 -4.095 1.00 0.00 C ATOM 280 OG SER A 23 9.271 9.412 -2.957 1.00 0.00 O ATOM 0 H SER A 23 6.987 9.400 -5.440 1.00 0.00 H new ATOM 0 HA SER A 23 9.091 10.424 -5.228 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.134 7.646 -4.021 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.677 8.469 -4.140 1.00 0.00 H new ATOM 0 HG SER A 23 9.712 9.039 -2.165 1.00 0.00 H new ATOM 286 N SER A 24 10.811 8.004 -6.520 1.00 0.00 N ATOM 287 CA SER A 24 11.748 7.721 -7.646 1.00 0.00 C ATOM 288 C SER A 24 11.976 6.215 -7.779 1.00 0.00 C ATOM 289 O SER A 24 12.004 5.672 -8.866 1.00 0.00 O ATOM 290 CB SER A 24 13.049 8.430 -7.269 1.00 0.00 C ATOM 291 OG SER A 24 13.939 8.408 -8.375 1.00 0.00 O ATOM 0 H SER A 24 10.802 7.307 -5.775 1.00 0.00 H new ATOM 0 HA SER A 24 11.359 8.068 -8.603 1.00 0.00 H new ATOM 0 HB2 SER A 24 12.843 9.459 -6.975 1.00 0.00 H new ATOM 0 HB3 SER A 24 13.507 7.939 -6.410 1.00 0.00 H new ATOM 0 HG SER A 24 14.772 8.864 -8.134 1.00 0.00 H new ATOM 297 N GLY A 25 12.137 5.542 -6.680 1.00 0.00 N ATOM 298 CA GLY A 25 12.362 4.070 -6.728 1.00 0.00 C ATOM 299 C GLY A 25 11.778 3.422 -5.470 1.00 0.00 C ATOM 300 O GLY A 25 12.498 2.988 -4.593 1.00 0.00 O ATOM 0 H GLY A 25 12.123 5.947 -5.744 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.894 3.649 -7.618 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.429 3.857 -6.798 1.00 0.00 H new ATOM 304 N GLN A 26 10.478 3.356 -5.375 1.00 0.00 N ATOM 305 CA GLN A 26 9.849 2.736 -4.174 1.00 0.00 C ATOM 306 C GLN A 26 8.375 2.421 -4.450 1.00 0.00 C ATOM 307 O GLN A 26 7.639 3.250 -4.964 1.00 0.00 O ATOM 308 CB GLN A 26 9.974 3.789 -3.072 1.00 0.00 C ATOM 309 CG GLN A 26 10.434 3.120 -1.775 1.00 0.00 C ATOM 310 CD GLN A 26 11.639 3.874 -1.212 1.00 0.00 C ATOM 311 OE1 GLN A 26 12.508 4.293 -1.950 1.00 0.00 O ATOM 312 NE2 GLN A 26 11.730 4.065 0.076 1.00 0.00 N ATOM 0 H GLN A 26 9.825 3.704 -6.077 1.00 0.00 H new ATOM 0 HA GLN A 26 10.328 1.797 -3.897 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.687 4.559 -3.369 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.016 4.285 -2.918 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.622 3.116 -1.048 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.698 2.080 -1.964 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.001 3.714 0.696 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.530 4.566 0.462 1.00 0.00 H new ATOM 321 N ARG A 27 7.938 1.232 -4.116 1.00 0.00 N ATOM 322 CA ARG A 27 6.514 0.873 -4.364 1.00 0.00 C ATOM 323 C ARG A 27 5.616 1.478 -3.301 1.00 0.00 C ATOM 324 O ARG A 27 5.684 1.123 -2.140 1.00 0.00 O ATOM 325 CB ARG A 27 6.415 -0.653 -4.289 1.00 0.00 C ATOM 326 CG ARG A 27 6.013 -1.192 -5.659 1.00 0.00 C ATOM 327 CD ARG A 27 4.988 -2.315 -5.484 1.00 0.00 C ATOM 328 NE ARG A 27 5.336 -3.318 -6.535 1.00 0.00 N ATOM 329 CZ ARG A 27 6.448 -4.012 -6.460 1.00 0.00 C ATOM 330 NH1 ARG A 27 7.283 -3.848 -5.464 1.00 0.00 N ATOM 331 NH2 ARG A 27 6.726 -4.882 -7.393 1.00 0.00 N ATOM 0 H ARG A 27 8.504 0.501 -3.685 1.00 0.00 H new ATOM 0 HA ARG A 27 6.196 1.252 -5.336 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.371 -1.078 -3.983 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.681 -0.946 -3.539 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.591 -0.392 -6.267 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.891 -1.565 -6.187 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.046 -2.751 -4.487 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.971 -1.945 -5.612 1.00 0.00 H new ATOM 0 HE ARG A 27 4.702 -3.465 -7.320 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.074 -3.172 -4.729 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.142 -4.397 -5.423 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.082 -5.018 -8.172 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.588 -5.426 -7.343 1.00 0.00 H new ATOM 345 N TYR A 28 4.742 2.344 -3.695 1.00 0.00 N ATOM 346 CA TYR A 28 3.802 2.922 -2.710 1.00 0.00 C ATOM 347 C TYR A 28 2.427 2.359 -2.979 1.00 0.00 C ATOM 348 O TYR A 28 2.209 1.652 -3.945 1.00 0.00 O ATOM 349 CB TYR A 28 3.871 4.458 -2.847 1.00 0.00 C ATOM 350 CG TYR A 28 2.999 5.011 -3.967 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.700 4.251 -5.107 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.521 6.326 -3.873 1.00 0.00 C ATOM 353 CE1 TYR A 28 1.941 4.802 -6.140 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.752 6.869 -4.904 1.00 0.00 C ATOM 355 CZ TYR A 28 1.465 6.110 -6.038 1.00 0.00 C ATOM 356 OH TYR A 28 0.728 6.655 -7.066 1.00 0.00 O ATOM 0 H TYR A 28 4.636 2.678 -4.653 1.00 0.00 H new ATOM 0 HA TYR A 28 4.056 2.667 -1.681 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.568 4.912 -1.904 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.905 4.752 -3.024 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.059 3.235 -5.186 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.748 6.920 -3.000 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.722 4.215 -7.020 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.379 7.879 -4.823 1.00 0.00 H new ATOM 0 HH TYR A 28 0.844 6.113 -7.874 1.00 0.00 H new ATOM 366 N PHE A 29 1.512 2.631 -2.122 1.00 0.00 N ATOM 367 CA PHE A 29 0.164 2.075 -2.312 1.00 0.00 C ATOM 368 C PHE A 29 -0.850 3.202 -2.368 1.00 0.00 C ATOM 369 O PHE A 29 -1.177 3.836 -1.383 1.00 0.00 O ATOM 370 CB PHE A 29 -0.003 1.123 -1.133 1.00 0.00 C ATOM 371 CG PHE A 29 0.998 0.002 -1.351 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.365 0.195 -1.082 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.563 -1.215 -1.875 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.280 -0.838 -1.337 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.478 -2.242 -2.133 1.00 0.00 C ATOM 376 CZ PHE A 29 2.835 -2.055 -1.864 1.00 0.00 C ATOM 0 H PHE A 29 1.635 3.215 -1.295 1.00 0.00 H new ATOM 0 HA PHE A 29 0.014 1.538 -3.248 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.185 1.635 -0.189 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.020 0.734 -1.088 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.710 1.136 -0.680 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.486 -1.366 -2.083 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.329 -0.693 -1.126 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.134 -3.181 -2.541 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.540 -2.849 -2.062 1.00 0.00 H new ATOM 386 N LEU A 30 -1.308 3.466 -3.556 1.00 0.00 N ATOM 387 CA LEU A 30 -2.277 4.564 -3.779 1.00 0.00 C ATOM 388 C LEU A 30 -3.673 4.133 -3.334 1.00 0.00 C ATOM 389 O LEU A 30 -4.287 3.256 -3.914 1.00 0.00 O ATOM 390 CB LEU A 30 -2.200 4.792 -5.296 1.00 0.00 C ATOM 391 CG LEU A 30 -2.215 6.285 -5.644 1.00 0.00 C ATOM 392 CD1 LEU A 30 -1.162 7.040 -4.834 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.897 6.439 -7.127 1.00 0.00 C ATOM 0 H LEU A 30 -1.044 2.955 -4.398 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.060 5.470 -3.214 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.291 4.336 -5.687 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.040 4.296 -5.782 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.198 6.695 -5.410 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.190 8.097 -5.097 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.370 6.925 -3.770 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.174 6.637 -5.056 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.903 7.496 -7.393 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.913 6.019 -7.334 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.647 5.912 -7.717 1.00 0.00 H new ATOM 405 N ASN A 31 -4.168 4.742 -2.291 1.00 0.00 N ATOM 406 CA ASN A 31 -5.517 4.388 -1.775 1.00 0.00 C ATOM 407 C ASN A 31 -6.579 5.255 -2.449 1.00 0.00 C ATOM 408 O ASN A 31 -6.673 6.443 -2.198 1.00 0.00 O ATOM 409 CB ASN A 31 -5.452 4.689 -0.277 1.00 0.00 C ATOM 410 CG ASN A 31 -6.764 4.287 0.386 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.806 4.291 -0.239 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.752 3.939 1.640 1.00 0.00 N ATOM 0 H ASN A 31 -3.689 5.477 -1.771 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.781 3.349 -1.973 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.623 4.146 0.177 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.263 5.751 -0.118 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.620 3.668 2.102 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.875 3.937 2.160 1.00 0.00 H new ATOM 419 N HIS A 32 -7.377 4.667 -3.301 1.00 0.00 N ATOM 420 CA HIS A 32 -8.441 5.447 -3.999 1.00 0.00 C ATOM 421 C HIS A 32 -9.680 5.588 -3.106 1.00 0.00 C ATOM 422 O HIS A 32 -10.614 6.290 -3.438 1.00 0.00 O ATOM 423 CB HIS A 32 -8.773 4.630 -5.249 1.00 0.00 C ATOM 424 CG HIS A 32 -7.775 4.941 -6.330 1.00 0.00 C ATOM 425 ND1 HIS A 32 -8.080 5.762 -7.404 1.00 0.00 N ATOM 426 CD2 HIS A 32 -6.472 4.548 -6.517 1.00 0.00 C ATOM 427 CE1 HIS A 32 -6.984 5.836 -8.182 1.00 0.00 C ATOM 428 NE2 HIS A 32 -5.975 5.115 -7.687 1.00 0.00 N ATOM 0 H HIS A 32 -7.337 3.677 -3.544 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.114 6.458 -4.243 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.754 3.565 -5.016 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.781 4.863 -5.592 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.917 3.898 -5.857 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -6.928 6.409 -9.096 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.041 5.004 -8.081 1.00 0.00 H new ATOM 436 N ILE A 33 -9.693 4.943 -1.967 1.00 0.00 N ATOM 437 CA ILE A 33 -10.876 5.069 -1.056 1.00 0.00 C ATOM 438 C ILE A 33 -10.659 6.286 -0.172 1.00 0.00 C ATOM 439 O ILE A 33 -11.402 7.245 -0.205 1.00 0.00 O ATOM 440 CB ILE A 33 -10.950 3.799 -0.173 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.280 2.589 -0.859 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.427 3.488 0.101 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.615 1.288 -0.116 1.00 0.00 C ATOM 0 H ILE A 33 -8.944 4.339 -1.629 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.800 5.177 -1.624 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.414 3.984 0.758 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.616 2.519 -1.894 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.200 2.731 -0.884 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.502 2.596 0.722 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.886 4.330 0.619 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.944 3.317 -0.843 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -10.133 0.449 -0.617 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.256 1.353 0.911 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.695 1.138 -0.114 1.00 0.00 H new ATOM 455 N ASP A 34 -9.620 6.250 0.609 1.00 0.00 N ATOM 456 CA ASP A 34 -9.311 7.406 1.495 1.00 0.00 C ATOM 457 C ASP A 34 -8.414 8.414 0.760 1.00 0.00 C ATOM 458 O ASP A 34 -7.933 9.366 1.340 1.00 0.00 O ATOM 459 CB ASP A 34 -8.571 6.802 2.690 1.00 0.00 C ATOM 460 CG ASP A 34 -9.347 7.100 3.974 1.00 0.00 C ATOM 461 OD1 ASP A 34 -9.709 8.248 4.171 1.00 0.00 O ATOM 462 OD2 ASP A 34 -9.567 6.175 4.738 1.00 0.00 O ATOM 0 H ASP A 34 -8.968 5.468 0.674 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.209 7.944 1.800 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.464 5.725 2.559 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.565 7.217 2.756 1.00 0.00 H new ATOM 467 N GLN A 35 -8.185 8.211 -0.517 1.00 0.00 N ATOM 468 CA GLN A 35 -7.321 9.158 -1.284 1.00 0.00 C ATOM 469 C GLN A 35 -6.001 9.389 -0.547 1.00 0.00 C ATOM 470 O GLN A 35 -5.788 10.426 0.051 1.00 0.00 O ATOM 471 CB GLN A 35 -8.126 10.456 -1.362 1.00 0.00 C ATOM 472 CG GLN A 35 -9.495 10.171 -1.986 1.00 0.00 C ATOM 473 CD GLN A 35 -10.255 11.487 -2.167 1.00 0.00 C ATOM 474 OE1 GLN A 35 -10.435 11.950 -3.275 1.00 0.00 O ATOM 475 NE2 GLN A 35 -10.713 12.111 -1.115 1.00 0.00 N ATOM 0 H GLN A 35 -8.559 7.431 -1.058 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.068 8.775 -2.273 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.250 10.880 -0.366 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.589 11.194 -1.958 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.372 9.674 -2.948 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.064 9.494 -1.348 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.561 11.721 -0.185 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.222 12.988 -1.224 1.00 0.00 H new ATOM 484 N THR A 36 -5.110 8.434 -0.580 1.00 0.00 N ATOM 485 CA THR A 36 -3.806 8.618 0.130 1.00 0.00 C ATOM 486 C THR A 36 -2.745 7.662 -0.420 1.00 0.00 C ATOM 487 O THR A 36 -3.029 6.798 -1.224 1.00 0.00 O ATOM 488 CB THR A 36 -4.107 8.296 1.594 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.084 7.266 1.662 1.00 0.00 O ATOM 490 CG2 THR A 36 -4.632 9.548 2.299 1.00 0.00 C ATOM 0 H THR A 36 -5.224 7.542 -1.062 1.00 0.00 H new ATOM 0 HA THR A 36 -3.411 9.626 0.000 1.00 0.00 H new ATOM 0 HB THR A 36 -3.193 7.962 2.086 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.276 7.058 2.600 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.846 9.315 3.342 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.880 10.336 2.249 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.545 9.886 1.808 1.00 0.00 H new ATOM 498 N THR A 37 -1.518 7.811 0.012 1.00 0.00 N ATOM 499 CA THR A 37 -0.436 6.908 -0.484 1.00 0.00 C ATOM 500 C THR A 37 0.372 6.359 0.692 1.00 0.00 C ATOM 501 O THR A 37 0.997 7.099 1.425 1.00 0.00 O ATOM 502 CB THR A 37 0.477 7.772 -1.362 1.00 0.00 C ATOM 503 OG1 THR A 37 1.235 8.642 -0.534 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.349 8.598 -2.346 1.00 0.00 C ATOM 0 H THR A 37 -1.220 8.517 0.685 1.00 0.00 H new ATOM 0 HA THR A 37 -0.853 6.065 -1.035 1.00 0.00 H new ATOM 0 HB THR A 37 1.143 7.120 -1.927 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.786 9.511 -0.474 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.317 9.205 -2.960 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.926 7.931 -2.986 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.028 9.249 -1.795 1.00 0.00 H new ATOM 512 N THR A 38 0.392 5.070 0.863 1.00 0.00 N ATOM 513 CA THR A 38 1.192 4.487 1.978 1.00 0.00 C ATOM 514 C THR A 38 2.247 3.548 1.394 1.00 0.00 C ATOM 515 O THR A 38 1.942 2.687 0.599 1.00 0.00 O ATOM 516 CB THR A 38 0.189 3.725 2.855 1.00 0.00 C ATOM 517 OG1 THR A 38 0.842 3.283 4.038 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.358 2.515 2.096 1.00 0.00 C ATOM 0 H THR A 38 -0.107 4.395 0.284 1.00 0.00 H new ATOM 0 HA THR A 38 1.716 5.242 2.564 1.00 0.00 H new ATOM 0 HB THR A 38 -0.637 4.388 3.113 1.00 0.00 H new ATOM 0 HG1 THR A 38 1.053 2.329 3.958 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.069 1.981 2.727 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.859 2.851 1.188 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.464 1.850 1.831 1.00 0.00 H new ATOM 526 N TRP A 39 3.485 3.709 1.769 1.00 0.00 N ATOM 527 CA TRP A 39 4.544 2.817 1.209 1.00 0.00 C ATOM 528 C TRP A 39 4.246 1.364 1.584 1.00 0.00 C ATOM 529 O TRP A 39 4.299 0.476 0.756 1.00 0.00 O ATOM 530 CB TRP A 39 5.872 3.258 1.843 1.00 0.00 C ATOM 531 CG TRP A 39 6.039 4.751 1.801 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.773 5.586 2.835 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.533 5.597 0.713 1.00 0.00 C ATOM 534 NE1 TRP A 39 6.062 6.882 2.451 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.534 6.942 1.160 1.00 0.00 C ATOM 536 CE3 TRP A 39 6.974 5.340 -0.601 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.954 7.985 0.340 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.399 6.391 -1.425 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.391 7.711 -0.956 1.00 0.00 C ATOM 0 H TRP A 39 3.810 4.412 2.433 1.00 0.00 H new ATOM 0 HA TRP A 39 4.585 2.886 0.122 1.00 0.00 H new ATOM 0 HB2 TRP A 39 5.913 2.916 2.877 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.701 2.784 1.318 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.396 5.287 3.802 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.940 7.696 3.053 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.984 4.327 -0.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.942 9.001 0.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.735 6.182 -2.430 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.723 8.515 -1.597 1.00 0.00 H new ATOM 550 N GLN A 40 3.935 1.114 2.826 1.00 0.00 N ATOM 551 CA GLN A 40 3.635 -0.283 3.254 1.00 0.00 C ATOM 552 C GLN A 40 2.125 -0.530 3.238 1.00 0.00 C ATOM 553 O GLN A 40 1.337 0.369 3.454 1.00 0.00 O ATOM 554 CB GLN A 40 4.181 -0.387 4.677 1.00 0.00 C ATOM 555 CG GLN A 40 5.710 -0.340 4.642 1.00 0.00 C ATOM 556 CD GLN A 40 6.192 0.999 5.205 1.00 0.00 C ATOM 557 OE1 GLN A 40 6.907 1.727 4.546 1.00 0.00 O ATOM 558 NE2 GLN A 40 5.829 1.356 6.407 1.00 0.00 N ATOM 0 H GLN A 40 3.875 1.816 3.564 1.00 0.00 H new ATOM 0 HA GLN A 40 4.083 -1.023 2.591 1.00 0.00 H new ATOM 0 HB2 GLN A 40 3.795 0.430 5.286 1.00 0.00 H new ATOM 0 HB3 GLN A 40 3.846 -1.315 5.140 1.00 0.00 H new ATOM 0 HG2 GLN A 40 6.123 -1.162 5.226 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.065 -0.466 3.619 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.229 0.745 6.961 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.146 2.246 6.792 1.00 0.00 H new ATOM 567 N ASP A 41 1.714 -1.743 2.985 1.00 0.00 N ATOM 568 CA ASP A 41 0.254 -2.046 2.956 1.00 0.00 C ATOM 569 C ASP A 41 -0.414 -1.566 4.251 1.00 0.00 C ATOM 570 O ASP A 41 0.253 -1.342 5.242 1.00 0.00 O ATOM 571 CB ASP A 41 0.168 -3.569 2.840 1.00 0.00 C ATOM 572 CG ASP A 41 0.800 -4.216 4.075 1.00 0.00 C ATOM 573 OD1 ASP A 41 1.551 -3.539 4.757 1.00 0.00 O ATOM 574 OD2 ASP A 41 0.522 -5.380 4.318 1.00 0.00 O ATOM 0 H ASP A 41 2.326 -2.537 2.797 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.255 -1.545 2.133 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.873 -3.878 2.748 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.681 -3.904 1.939 1.00 0.00 H new ATOM 579 N PRO A 42 -1.717 -1.421 4.204 1.00 0.00 N ATOM 580 CA PRO A 42 -2.469 -0.960 5.397 1.00 0.00 C ATOM 581 C PRO A 42 -2.530 -2.070 6.450 1.00 0.00 C ATOM 582 O PRO A 42 -2.721 -1.816 7.624 1.00 0.00 O ATOM 583 CB PRO A 42 -3.860 -0.653 4.851 1.00 0.00 C ATOM 584 CG PRO A 42 -3.988 -1.498 3.623 1.00 0.00 C ATOM 585 CD PRO A 42 -2.603 -1.664 3.055 1.00 0.00 C ATOM 0 HA PRO A 42 -2.011 -0.100 5.886 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -4.633 -0.896 5.580 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -3.967 0.406 4.615 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -4.424 -2.467 3.866 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -4.648 -1.025 2.896 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -2.457 -2.662 2.643 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.415 -0.955 2.248 1.00 0.00 H new ATOM 593 N ARG A 43 -2.368 -3.298 6.041 1.00 0.00 N ATOM 594 CA ARG A 43 -2.416 -4.422 7.020 1.00 0.00 C ATOM 595 C ARG A 43 -1.032 -4.645 7.636 1.00 0.00 C ATOM 596 O ARG A 43 -0.067 -4.006 7.266 1.00 0.00 O ATOM 597 CB ARG A 43 -2.842 -5.642 6.203 1.00 0.00 C ATOM 598 CG ARG A 43 -3.766 -6.524 7.047 1.00 0.00 C ATOM 599 CD ARG A 43 -4.689 -7.322 6.125 1.00 0.00 C ATOM 600 NE ARG A 43 -5.850 -7.701 6.984 1.00 0.00 N ATOM 601 CZ ARG A 43 -6.789 -8.503 6.535 1.00 0.00 C ATOM 602 NH1 ARG A 43 -6.733 -8.995 5.321 1.00 0.00 N ATOM 603 NH2 ARG A 43 -7.792 -8.817 7.309 1.00 0.00 N ATOM 0 H ARG A 43 -2.205 -3.572 5.072 1.00 0.00 H new ATOM 0 HA ARG A 43 -3.102 -4.224 7.843 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.355 -5.324 5.295 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.965 -6.209 5.892 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.176 -7.202 7.664 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.356 -5.907 7.725 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.007 -6.725 5.270 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.186 -8.204 5.728 1.00 0.00 H new ATOM 0 HE ARG A 43 -5.915 -7.332 7.933 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.952 -8.757 4.710 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.470 -9.616 4.988 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.843 -8.440 8.256 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.525 -9.439 6.967 1.00 0.00 H new ATOM 617 N LYS A 44 -0.927 -5.549 8.572 1.00 0.00 N ATOM 618 CA LYS A 44 0.395 -5.812 9.210 1.00 0.00 C ATOM 619 C LYS A 44 1.013 -7.091 8.638 1.00 0.00 C ATOM 620 O LYS A 44 2.170 -7.347 8.929 1.00 0.00 O ATOM 621 CB LYS A 44 0.090 -5.983 10.697 1.00 0.00 C ATOM 622 CG LYS A 44 1.315 -5.578 11.519 1.00 0.00 C ATOM 623 CD LYS A 44 0.909 -4.538 12.565 1.00 0.00 C ATOM 624 CE LYS A 44 1.794 -4.684 13.802 1.00 0.00 C ATOM 625 NZ LYS A 44 2.634 -3.452 13.817 1.00 0.00 N ATOM 626 OXT LYS A 44 0.319 -7.791 7.918 1.00 0.00 O ATOM 0 H LYS A 44 -1.699 -6.116 8.922 1.00 0.00 H new ATOM 0 HA LYS A 44 1.108 -5.007 9.030 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.767 -5.370 10.976 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.176 -7.019 10.908 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.743 -6.453 12.008 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.086 -5.170 10.865 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.007 -3.534 12.152 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -0.138 -4.670 12.837 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.195 -4.766 14.709 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.409 -5.582 13.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.271 -3.476 14.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.197 -3.405 12.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.021 -2.614 13.879 1.00 0.00 H new TER 640 LYS A 44 HETATM 641 C ACE B 45 8.052 11.569 5.232 1.00 0.00 C HETATM 642 O ACE B 45 6.844 11.503 5.107 1.00 0.00 O HETATM 643 CH3 ACE B 45 8.679 12.450 6.314 1.00 0.00 C HETATM 0 H1 ACE B 45 9.275 11.832 6.986 1.00 0.00 H new HETATM 0 H2 ACE B 45 9.318 13.200 5.848 1.00 0.00 H new HETATM 0 H3 ACE B 45 7.891 12.946 6.881 1.00 0.00 H new ATOM 647 N PRO B 46 8.900 10.917 4.485 1.00 0.00 N ATOM 648 CA PRO B 46 8.645 10.789 3.025 1.00 0.00 C ATOM 649 C PRO B 46 7.240 10.234 2.770 1.00 0.00 C ATOM 650 O PRO B 46 6.876 9.189 3.272 1.00 0.00 O ATOM 651 CB PRO B 46 9.708 9.804 2.551 1.00 0.00 C ATOM 652 CG PRO B 46 10.055 8.999 3.760 1.00 0.00 C ATOM 653 CD PRO B 46 9.828 9.880 4.960 1.00 0.00 C ATOM 0 HA PRO B 46 8.695 11.744 2.503 1.00 0.00 H new ATOM 0 HB2 PRO B 46 9.329 9.170 1.750 1.00 0.00 H new ATOM 0 HB3 PRO B 46 10.582 10.325 2.159 1.00 0.00 H new ATOM 0 HG2 PRO B 46 9.436 8.104 3.817 1.00 0.00 H new ATOM 0 HG3 PRO B 46 11.092 8.667 3.717 1.00 0.00 H new ATOM 0 HD2 PRO B 46 9.403 9.317 5.791 1.00 0.00 H new ATOM 0 HD3 PRO B 46 10.762 10.316 5.315 1.00 0.00 H new ATOM 661 N LEU B 47 6.450 10.925 1.995 1.00 0.00 N ATOM 662 CA LEU B 47 5.068 10.441 1.706 1.00 0.00 C ATOM 663 C LEU B 47 4.399 11.357 0.667 1.00 0.00 C ATOM 664 O LEU B 47 4.130 12.508 0.949 1.00 0.00 O ATOM 665 CB LEU B 47 4.339 10.517 3.057 1.00 0.00 C ATOM 666 CG LEU B 47 2.968 9.820 2.984 1.00 0.00 C ATOM 667 CD1 LEU B 47 2.002 10.653 2.139 1.00 0.00 C ATOM 668 CD2 LEU B 47 3.114 8.425 2.371 1.00 0.00 C ATOM 0 H LEU B 47 6.702 11.806 1.548 1.00 0.00 H new ATOM 0 HA LEU B 47 5.051 9.433 1.293 1.00 0.00 H new ATOM 0 HB2 LEU B 47 4.948 10.049 3.830 1.00 0.00 H new ATOM 0 HB3 LEU B 47 4.206 11.560 3.344 1.00 0.00 H new ATOM 0 HG LEU B 47 2.572 9.724 3.995 1.00 0.00 H new ATOM 0 HD11 LEU B 47 1.035 10.153 2.093 1.00 0.00 H new ATOM 0 HD12 LEU B 47 1.880 11.638 2.590 1.00 0.00 H new ATOM 0 HD13 LEU B 47 2.402 10.763 1.131 1.00 0.00 H new ATOM 0 HD21 LEU B 47 2.137 7.944 2.325 1.00 0.00 H new ATOM 0 HD22 LEU B 47 3.524 8.511 1.365 1.00 0.00 H new ATOM 0 HD23 LEU B 47 3.785 7.826 2.986 1.00 0.00 H new ATOM 680 N PRO B 48 4.146 10.819 -0.505 1.00 0.00 N ATOM 681 CA PRO B 48 3.500 11.618 -1.580 1.00 0.00 C ATOM 682 C PRO B 48 2.029 11.896 -1.230 1.00 0.00 C ATOM 683 O PRO B 48 1.232 10.982 -1.165 1.00 0.00 O ATOM 684 CB PRO B 48 3.603 10.717 -2.810 1.00 0.00 C ATOM 685 CG PRO B 48 3.711 9.332 -2.260 1.00 0.00 C ATOM 686 CD PRO B 48 4.430 9.443 -0.943 1.00 0.00 C ATOM 0 HA PRO B 48 3.968 12.591 -1.730 1.00 0.00 H new ATOM 0 HB2 PRO B 48 2.728 10.821 -3.451 1.00 0.00 H new ATOM 0 HB3 PRO B 48 4.473 10.971 -3.415 1.00 0.00 H new ATOM 0 HG2 PRO B 48 2.723 8.891 -2.125 1.00 0.00 H new ATOM 0 HG3 PRO B 48 4.258 8.685 -2.946 1.00 0.00 H new ATOM 0 HD2 PRO B 48 4.064 8.710 -0.224 1.00 0.00 H new ATOM 0 HD3 PRO B 48 5.501 9.272 -1.056 1.00 0.00 H new ATOM 694 N PRO B 49 1.710 13.150 -1.014 1.00 0.00 N ATOM 695 CA PRO B 49 0.314 13.523 -0.668 1.00 0.00 C ATOM 696 C PRO B 49 -0.601 13.361 -1.886 1.00 0.00 C ATOM 697 O PRO B 49 -0.513 14.106 -2.843 1.00 0.00 O ATOM 698 CB PRO B 49 0.422 14.987 -0.256 1.00 0.00 C ATOM 699 CG PRO B 49 1.647 15.492 -0.949 1.00 0.00 C ATOM 700 CD PRO B 49 2.593 14.326 -1.069 1.00 0.00 C ATOM 0 HA PRO B 49 -0.114 12.898 0.116 1.00 0.00 H new ATOM 0 HB2 PRO B 49 -0.462 15.549 -0.557 1.00 0.00 H new ATOM 0 HB3 PRO B 49 0.510 15.088 0.826 1.00 0.00 H new ATOM 0 HG2 PRO B 49 1.398 15.890 -1.933 1.00 0.00 H new ATOM 0 HG3 PRO B 49 2.104 16.304 -0.383 1.00 0.00 H new ATOM 0 HD2 PRO B 49 3.155 14.361 -2.002 1.00 0.00 H new ATOM 0 HD3 PRO B 49 3.322 14.317 -0.259 1.00 0.00 H new ATOM 708 N TYR B 50 -1.477 12.395 -1.856 1.00 0.00 N ATOM 709 CA TYR B 50 -2.397 12.185 -3.010 1.00 0.00 C ATOM 710 C TYR B 50 -3.129 13.486 -3.349 1.00 0.00 C ATOM 711 O TYR B 50 -3.187 13.824 -4.520 1.00 0.00 O ATOM 712 CB TYR B 50 -3.388 11.120 -2.537 1.00 0.00 C ATOM 713 CG TYR B 50 -3.996 10.429 -3.733 1.00 0.00 C ATOM 714 CD1 TYR B 50 -3.170 9.927 -4.747 1.00 0.00 C ATOM 715 CD2 TYR B 50 -5.386 10.287 -3.829 1.00 0.00 C ATOM 716 CE1 TYR B 50 -3.734 9.286 -5.856 1.00 0.00 C ATOM 717 CE2 TYR B 50 -5.950 9.645 -4.938 1.00 0.00 C ATOM 718 CZ TYR B 50 -5.124 9.145 -5.951 1.00 0.00 C ATOM 719 OH TYR B 50 -5.680 8.512 -7.044 1.00 0.00 O ATOM 720 OXT TYR B 50 -3.618 14.124 -2.430 1.00 0.00 O ATOM 0 H TYR B 50 -1.596 11.741 -1.082 1.00 0.00 H new ATOM 0 HA TYR B 50 -1.865 11.877 -3.910 1.00 0.00 H new ATOM 0 HB2 TYR B 50 -2.881 10.393 -1.903 1.00 0.00 H new ATOM 0 HB3 TYR B 50 -4.170 11.579 -1.933 1.00 0.00 H new ATOM 0 HD1 TYR B 50 -2.098 10.035 -4.673 1.00 0.00 H new ATOM 0 HD2 TYR B 50 -6.023 10.673 -3.047 1.00 0.00 H new ATOM 0 HE1 TYR B 50 -3.097 8.900 -6.638 1.00 0.00 H new ATOM 0 HE2 TYR B 50 -7.022 9.536 -5.012 1.00 0.00 H new ATOM 0 HH TYR B 50 -6.656 8.498 -6.953 1.00 0.00 H new TER 730 TYR B 50