USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 441 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 34 SER OG : rot -14:sc= -1.97! USER MOD Set 1.2: A 35 THR OG1 : rot 77:sc= 1.02 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -151:sc= -0.107 (180deg=-0.693) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.0803 F(o=-0.93,f=-0.08) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 84:sc= 1.2 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= 0.371 X(o=0.37,f=0) USER MOD Single : A 45 SER OG : rot 72:sc= 1.53 USER MOD Single : A 46 THR OG1 : rot -40:sc= 0.303 USER MOD Single : A 47 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0995) USER MOD Single : A 50 GLN : amide:sc= -2.08 X(o=-2.1,f=-2.5!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0.0619 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.140 -31.219 -14.260 1.00 0.00 N ATOM 2 CA MET A 1 0.776 -32.125 -13.519 1.00 0.00 C ATOM 3 C MET A 1 0.570 -32.005 -12.012 1.00 0.00 C ATOM 4 O MET A 1 1.427 -31.482 -11.299 1.00 0.00 O ATOM 5 CB MET A 1 2.217 -31.767 -13.887 1.00 0.00 C ATOM 6 CG MET A 1 2.553 -32.017 -15.348 1.00 0.00 C ATOM 7 SD MET A 1 3.411 -33.581 -15.608 1.00 0.00 S ATOM 8 CE MET A 1 4.300 -33.231 -17.123 1.00 0.00 C ATOM 0 H1 MET A 1 -0.352 -31.627 -15.193 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.023 -31.104 -13.724 1.00 0.00 H new ATOM 0 H3 MET A 1 0.314 -30.291 -14.383 1.00 0.00 H new ATOM 0 HA MET A 1 0.563 -33.157 -13.797 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.391 -30.716 -13.658 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.897 -32.346 -13.262 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.634 -32.010 -15.934 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.174 -31.201 -15.718 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.881 -34.106 -17.415 1.00 0.00 H new ATOM 0 HE2 MET A 1 3.590 -32.987 -17.913 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.971 -32.387 -16.964 1.00 0.00 H new ATOM 18 N TRP A 2 -0.575 -32.496 -11.536 1.00 0.00 N ATOM 19 CA TRP A 2 -0.912 -32.452 -10.112 1.00 0.00 C ATOM 20 C TRP A 2 -0.475 -31.137 -9.468 1.00 0.00 C ATOM 21 O TRP A 2 0.421 -31.113 -8.624 1.00 0.00 O ATOM 22 CB TRP A 2 -0.264 -33.630 -9.381 1.00 0.00 C ATOM 23 CG TRP A 2 -0.959 -34.935 -9.623 1.00 0.00 C ATOM 24 CD1 TRP A 2 -2.135 -35.353 -9.069 1.00 0.00 C ATOM 25 CD2 TRP A 2 -0.521 -35.994 -10.481 1.00 0.00 C ATOM 26 NE1 TRP A 2 -2.454 -36.607 -9.531 1.00 0.00 N ATOM 27 CE2 TRP A 2 -1.479 -37.022 -10.399 1.00 0.00 C ATOM 28 CE3 TRP A 2 0.590 -36.174 -11.312 1.00 0.00 C ATOM 29 CZ2 TRP A 2 -1.361 -38.210 -11.116 1.00 0.00 C ATOM 30 CZ3 TRP A 2 0.705 -37.353 -12.024 1.00 0.00 C ATOM 31 CH2 TRP A 2 -0.265 -38.358 -11.921 1.00 0.00 C ATOM 0 H TRP A 2 -1.289 -32.931 -12.120 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.996 -32.522 -10.027 1.00 0.00 H new ATOM 0 HB2 TRP A 2 0.776 -33.716 -9.697 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.256 -33.424 -8.311 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.728 -34.782 -8.370 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.282 -37.142 -9.270 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.344 -35.406 -11.396 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.108 -38.986 -11.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.557 -37.502 -12.671 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.145 -39.269 -12.489 1.00 0.00 H new ATOM 42 N ARG A 3 -1.115 -30.045 -9.875 1.00 0.00 N ATOM 43 CA ARG A 3 -0.795 -28.724 -9.341 1.00 0.00 C ATOM 44 C ARG A 3 0.692 -28.413 -9.491 1.00 0.00 C ATOM 45 O ARG A 3 1.257 -27.635 -8.721 1.00 0.00 O ATOM 46 CB ARG A 3 -1.200 -28.639 -7.872 1.00 0.00 C ATOM 47 CG ARG A 3 -2.662 -28.978 -7.622 1.00 0.00 C ATOM 48 CD ARG A 3 -3.568 -27.787 -7.896 1.00 0.00 C ATOM 49 NE ARG A 3 -4.569 -28.085 -8.917 1.00 0.00 N ATOM 50 CZ ARG A 3 -5.538 -28.986 -8.764 1.00 0.00 C ATOM 51 NH1 ARG A 3 -5.640 -29.677 -7.636 1.00 0.00 N ATOM 52 NH2 ARG A 3 -6.409 -29.196 -9.743 1.00 0.00 N ATOM 0 H ARG A 3 -1.859 -30.048 -10.573 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.356 -27.985 -9.912 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -0.574 -29.317 -7.292 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.002 -27.631 -7.507 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -2.956 -29.813 -8.257 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -2.789 -29.303 -6.589 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.068 -27.492 -6.973 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -2.964 -26.938 -8.217 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.523 -27.573 -9.798 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.974 -29.520 -6.880 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.384 -30.365 -7.525 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.336 -28.668 -10.612 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.151 -29.886 -9.626 1.00 0.00 H new ATOM 66 N ILE A 4 1.316 -29.024 -10.490 1.00 0.00 N ATOM 67 CA ILE A 4 2.734 -28.815 -10.756 1.00 0.00 C ATOM 68 C ILE A 4 3.604 -29.197 -9.562 1.00 0.00 C ATOM 69 O ILE A 4 4.759 -28.779 -9.475 1.00 0.00 O ATOM 70 CB ILE A 4 3.026 -27.352 -11.140 1.00 0.00 C ATOM 71 CG1 ILE A 4 1.996 -26.850 -12.156 1.00 0.00 C ATOM 72 CG2 ILE A 4 4.435 -27.221 -11.698 1.00 0.00 C ATOM 73 CD1 ILE A 4 1.937 -27.684 -13.417 1.00 0.00 C ATOM 0 H ILE A 4 0.860 -29.672 -11.133 1.00 0.00 H new ATOM 0 HA ILE A 4 2.983 -29.466 -11.594 1.00 0.00 H new ATOM 0 HB ILE A 4 2.952 -26.737 -10.243 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.011 -26.841 -11.689 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.232 -25.820 -12.422 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.626 -26.181 -11.964 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.156 -27.541 -10.945 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.535 -27.847 -12.585 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.187 -27.271 -14.091 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.911 -27.672 -13.907 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.671 -28.710 -13.163 1.00 0.00 H new ATOM 85 N TRP A 5 3.048 -29.990 -8.646 1.00 0.00 N ATOM 86 CA TRP A 5 3.774 -30.433 -7.454 1.00 0.00 C ATOM 87 C TRP A 5 3.658 -29.408 -6.329 1.00 0.00 C ATOM 88 O TRP A 5 3.797 -29.746 -5.153 1.00 0.00 O ATOM 89 CB TRP A 5 5.250 -30.702 -7.769 1.00 0.00 C ATOM 90 CG TRP A 5 5.803 -31.895 -7.052 1.00 0.00 C ATOM 91 CD1 TRP A 5 6.539 -31.894 -5.902 1.00 0.00 C ATOM 92 CD2 TRP A 5 5.667 -33.268 -7.440 1.00 0.00 C ATOM 93 NE1 TRP A 5 6.868 -33.180 -5.550 1.00 0.00 N ATOM 94 CE2 TRP A 5 6.344 -34.042 -6.479 1.00 0.00 C ATOM 95 CE3 TRP A 5 5.038 -33.917 -8.506 1.00 0.00 C ATOM 96 CZ2 TRP A 5 6.409 -35.431 -6.553 1.00 0.00 C ATOM 97 CZ3 TRP A 5 5.103 -35.296 -8.578 1.00 0.00 C ATOM 98 CH2 TRP A 5 5.784 -36.040 -7.606 1.00 0.00 C ATOM 0 H TRP A 5 2.092 -30.341 -8.707 1.00 0.00 H new ATOM 0 HA TRP A 5 3.317 -31.366 -7.124 1.00 0.00 H new ATOM 0 HB2 TRP A 5 5.364 -30.848 -8.843 1.00 0.00 H new ATOM 0 HB3 TRP A 5 5.837 -29.823 -7.503 1.00 0.00 H new ATOM 0 HD1 TRP A 5 6.821 -31.010 -5.349 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.413 -33.450 -4.731 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.511 -33.351 -9.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 6.934 -36.007 -5.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.621 -35.808 -9.397 1.00 0.00 H new ATOM 0 HH2 TRP A 5 5.816 -37.116 -7.690 1.00 0.00 H new ATOM 109 N GLN A 6 3.402 -28.154 -6.694 1.00 0.00 N ATOM 110 CA GLN A 6 3.266 -27.088 -5.711 1.00 0.00 C ATOM 111 C GLN A 6 2.015 -27.303 -4.870 1.00 0.00 C ATOM 112 O GLN A 6 1.977 -26.951 -3.690 1.00 0.00 O ATOM 113 CB GLN A 6 3.210 -25.724 -6.407 1.00 0.00 C ATOM 114 CG GLN A 6 4.159 -25.599 -7.591 1.00 0.00 C ATOM 115 CD GLN A 6 5.158 -24.472 -7.423 1.00 0.00 C ATOM 116 OE1 GLN A 6 4.678 -23.315 -6.980 1.00 0.00 O flip ATOM 117 NE2 GLN A 6 6.348 -24.637 -7.689 1.00 0.00 N flip ATOM 0 H GLN A 6 3.285 -27.854 -7.662 1.00 0.00 H new ATOM 0 HA GLN A 6 4.136 -27.107 -5.055 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.191 -25.543 -6.749 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.446 -24.946 -5.681 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.696 -26.539 -7.722 1.00 0.00 H new ATOM 0 HG3 GLN A 6 3.580 -25.433 -8.500 1.00 0.00 H new ATOM 0 HE21 GLN A 6 6.674 -25.542 -8.027 1.00 0.00 H new ATOM 0 HE22 GLN A 6 7.008 -23.868 -7.572 1.00 0.00 H new ATOM 126 N LEU A 7 0.996 -27.897 -5.481 1.00 0.00 N ATOM 127 CA LEU A 7 -0.255 -28.175 -4.784 1.00 0.00 C ATOM 128 C LEU A 7 -0.899 -26.899 -4.246 1.00 0.00 C ATOM 129 O LEU A 7 -0.771 -26.574 -3.066 1.00 0.00 O ATOM 130 CB LEU A 7 -0.016 -29.166 -3.643 1.00 0.00 C ATOM 131 CG LEU A 7 -0.692 -30.522 -3.828 1.00 0.00 C ATOM 132 CD1 LEU A 7 0.070 -31.604 -3.079 1.00 0.00 C ATOM 133 CD2 LEU A 7 -2.139 -30.462 -3.362 1.00 0.00 C ATOM 0 H LEU A 7 1.011 -28.195 -6.456 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.944 -28.615 -5.505 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.057 -29.322 -3.533 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.371 -28.722 -2.713 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.684 -30.771 -4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.426 -32.564 -3.222 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.089 -31.662 -3.461 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.094 -31.363 -2.016 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.607 -31.437 -3.501 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.170 -30.191 -2.307 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.678 -29.715 -3.944 1.00 0.00 H new ATOM 145 N PHE A 8 -1.608 -26.195 -5.120 1.00 0.00 N ATOM 146 CA PHE A 8 -2.300 -24.964 -4.744 1.00 0.00 C ATOM 147 C PHE A 8 -1.356 -23.952 -4.094 1.00 0.00 C ATOM 148 O PHE A 8 -1.800 -23.054 -3.380 1.00 0.00 O ATOM 149 CB PHE A 8 -3.453 -25.278 -3.790 1.00 0.00 C ATOM 150 CG PHE A 8 -4.459 -26.237 -4.360 1.00 0.00 C ATOM 151 CD1 PHE A 8 -5.503 -25.780 -5.150 1.00 0.00 C ATOM 152 CD2 PHE A 8 -4.361 -27.596 -4.108 1.00 0.00 C ATOM 153 CE1 PHE A 8 -6.429 -26.659 -5.675 1.00 0.00 C ATOM 154 CE2 PHE A 8 -5.285 -28.481 -4.632 1.00 0.00 C ATOM 155 CZ PHE A 8 -6.320 -28.012 -5.416 1.00 0.00 C ATOM 0 H PHE A 8 -1.720 -26.456 -6.100 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.689 -24.518 -5.659 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.048 -25.695 -2.868 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -3.958 -24.349 -3.525 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.593 -24.724 -5.357 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.553 -27.968 -3.495 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.238 -26.290 -6.288 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -5.197 -29.538 -4.428 1.00 0.00 H new ATOM 0 HZ PHE A 8 -7.043 -28.701 -5.826 1.00 0.00 H new ATOM 165 N ASP A 9 -0.058 -24.094 -4.343 1.00 0.00 N ATOM 166 CA ASP A 9 0.925 -23.179 -3.771 1.00 0.00 C ATOM 167 C ASP A 9 0.868 -21.816 -4.461 1.00 0.00 C ATOM 168 O ASP A 9 0.766 -20.782 -3.801 1.00 0.00 O ATOM 169 CB ASP A 9 2.332 -23.766 -3.883 1.00 0.00 C ATOM 170 CG ASP A 9 3.116 -23.638 -2.592 1.00 0.00 C ATOM 171 OD1 ASP A 9 2.605 -24.079 -1.541 1.00 0.00 O ATOM 172 OD2 ASP A 9 4.240 -23.095 -2.631 1.00 0.00 O ATOM 0 H ASP A 9 0.336 -24.828 -4.932 1.00 0.00 H new ATOM 0 HA ASP A 9 0.684 -23.042 -2.717 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.263 -24.818 -4.160 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.871 -23.260 -4.684 1.00 0.00 H new ATOM 177 N PRO A 10 0.934 -21.797 -5.804 1.00 0.00 N ATOM 178 CA PRO A 10 0.891 -20.551 -6.579 1.00 0.00 C ATOM 179 C PRO A 10 -0.342 -19.713 -6.259 1.00 0.00 C ATOM 180 O PRO A 10 -0.314 -18.487 -6.359 1.00 0.00 O ATOM 181 CB PRO A 10 0.847 -21.030 -8.033 1.00 0.00 C ATOM 182 CG PRO A 10 1.440 -22.396 -8.003 1.00 0.00 C ATOM 183 CD PRO A 10 1.058 -22.982 -6.674 1.00 0.00 C ATOM 0 HA PRO A 10 1.742 -19.907 -6.356 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.175 -21.051 -8.412 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.415 -20.367 -8.685 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.059 -23.005 -8.822 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.523 -22.354 -8.114 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.122 -23.537 -6.733 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.816 -23.674 -6.306 1.00 0.00 H new ATOM 191 N ARG A 11 -1.424 -20.382 -5.876 1.00 0.00 N ATOM 192 CA ARG A 11 -2.668 -19.697 -5.542 1.00 0.00 C ATOM 193 C ARG A 11 -2.486 -18.798 -4.324 1.00 0.00 C ATOM 194 O ARG A 11 -2.456 -17.573 -4.443 1.00 0.00 O ATOM 195 CB ARG A 11 -3.781 -20.715 -5.281 1.00 0.00 C ATOM 196 CG ARG A 11 -5.116 -20.079 -4.924 1.00 0.00 C ATOM 197 CD ARG A 11 -6.262 -21.064 -5.084 1.00 0.00 C ATOM 198 NE ARG A 11 -7.482 -20.594 -4.433 1.00 0.00 N ATOM 199 CZ ARG A 11 -7.673 -20.609 -3.116 1.00 0.00 C ATOM 200 NH1 ARG A 11 -6.728 -21.069 -2.307 1.00 0.00 N ATOM 201 NH2 ARG A 11 -8.813 -20.161 -2.607 1.00 0.00 N ATOM 0 H ARG A 11 -1.465 -21.397 -5.789 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.949 -19.073 -6.390 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.909 -21.336 -6.168 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.475 -21.376 -4.470 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.085 -19.719 -3.896 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.289 -19.211 -5.561 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.456 -21.225 -6.144 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.974 -22.027 -4.662 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.232 -20.233 -5.023 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.849 -21.414 -2.693 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.880 -21.078 -1.298 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.542 -19.805 -3.225 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.960 -20.172 -1.598 1.00 0.00 H new ATOM 215 N GLN A 12 -2.366 -19.414 -3.151 1.00 0.00 N ATOM 216 CA GLN A 12 -2.188 -18.667 -1.910 1.00 0.00 C ATOM 217 C GLN A 12 -0.934 -17.801 -1.969 1.00 0.00 C ATOM 218 O GLN A 12 -0.909 -16.691 -1.437 1.00 0.00 O ATOM 219 CB GLN A 12 -2.102 -19.627 -0.722 1.00 0.00 C ATOM 220 CG GLN A 12 -3.152 -20.725 -0.749 1.00 0.00 C ATOM 221 CD GLN A 12 -3.419 -21.311 0.623 1.00 0.00 C ATOM 222 OE1 GLN A 12 -2.615 -22.080 1.151 1.00 0.00 O ATOM 223 NE2 GLN A 12 -4.553 -20.947 1.211 1.00 0.00 N ATOM 0 H GLN A 12 -2.389 -20.427 -3.034 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.052 -18.014 -1.782 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.112 -20.083 -0.705 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.207 -19.058 0.202 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.081 -20.325 -1.156 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.825 -21.518 -1.421 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.191 -20.307 0.737 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.786 -21.307 2.136 1.00 0.00 H new ATOM 232 N ALA A 13 0.104 -18.314 -2.621 1.00 0.00 N ATOM 233 CA ALA A 13 1.361 -17.588 -2.749 1.00 0.00 C ATOM 234 C ALA A 13 1.177 -16.310 -3.560 1.00 0.00 C ATOM 235 O ALA A 13 1.653 -15.241 -3.171 1.00 0.00 O ATOM 236 CB ALA A 13 2.418 -18.473 -3.390 1.00 0.00 C ATOM 0 H ALA A 13 0.099 -19.230 -3.069 1.00 0.00 H new ATOM 0 HA ALA A 13 1.694 -17.308 -1.749 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.352 -17.918 -3.480 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.578 -19.355 -2.770 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.083 -18.781 -4.380 1.00 0.00 H new ATOM 242 N LEU A 14 0.478 -16.424 -4.687 1.00 0.00 N ATOM 243 CA LEU A 14 0.233 -15.277 -5.552 1.00 0.00 C ATOM 244 C LEU A 14 -0.658 -14.263 -4.849 1.00 0.00 C ATOM 245 O LEU A 14 -0.503 -13.053 -5.026 1.00 0.00 O ATOM 246 CB LEU A 14 -0.418 -15.725 -6.862 1.00 0.00 C ATOM 247 CG LEU A 14 0.536 -16.361 -7.874 1.00 0.00 C ATOM 248 CD1 LEU A 14 -0.241 -17.123 -8.936 1.00 0.00 C ATOM 249 CD2 LEU A 14 1.415 -15.298 -8.516 1.00 0.00 C ATOM 0 H LEU A 14 0.073 -17.299 -5.021 1.00 0.00 H new ATOM 0 HA LEU A 14 1.190 -14.807 -5.778 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.208 -16.440 -6.632 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.894 -14.862 -7.327 1.00 0.00 H new ATOM 0 HG LEU A 14 1.177 -17.067 -7.346 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.455 -17.568 -9.647 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.829 -17.909 -8.463 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.907 -16.438 -9.461 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.088 -15.767 -9.234 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.788 -14.569 -9.029 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.999 -14.795 -7.745 1.00 0.00 H new ATOM 261 N VAL A 15 -1.581 -14.762 -4.035 1.00 0.00 N ATOM 262 CA VAL A 15 -2.481 -13.897 -3.289 1.00 0.00 C ATOM 263 C VAL A 15 -1.707 -13.123 -2.230 1.00 0.00 C ATOM 264 O VAL A 15 -2.077 -12.010 -1.863 1.00 0.00 O ATOM 265 CB VAL A 15 -3.607 -14.701 -2.610 1.00 0.00 C ATOM 266 CG1 VAL A 15 -4.612 -13.767 -1.956 1.00 0.00 C ATOM 267 CG2 VAL A 15 -4.292 -15.615 -3.616 1.00 0.00 C ATOM 0 H VAL A 15 -1.724 -15.759 -3.876 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.933 -13.204 -3.999 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.165 -15.323 -1.831 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.399 -14.354 -1.482 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.109 -13.160 -1.203 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.050 -13.116 -2.713 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.084 -16.175 -3.119 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.721 -15.016 -4.419 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.563 -16.310 -4.032 1.00 0.00 H new ATOM 277 N GLY A 16 -0.617 -13.720 -1.753 1.00 0.00 N ATOM 278 CA GLY A 16 0.208 -13.071 -0.755 1.00 0.00 C ATOM 279 C GLY A 16 1.032 -11.955 -1.354 1.00 0.00 C ATOM 280 O GLY A 16 1.138 -10.872 -0.781 1.00 0.00 O ATOM 0 H GLY A 16 -0.293 -14.643 -2.042 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.425 -12.672 0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.869 -13.806 -0.295 1.00 0.00 H new ATOM 284 N LEU A 17 1.611 -12.222 -2.520 1.00 0.00 N ATOM 285 CA LEU A 17 2.424 -11.226 -3.212 1.00 0.00 C ATOM 286 C LEU A 17 1.575 -10.025 -3.601 1.00 0.00 C ATOM 287 O LEU A 17 1.833 -8.898 -3.180 1.00 0.00 O ATOM 288 CB LEU A 17 3.063 -11.813 -4.475 1.00 0.00 C ATOM 289 CG LEU A 17 3.268 -13.326 -4.481 1.00 0.00 C ATOM 290 CD1 LEU A 17 4.059 -13.747 -5.708 1.00 0.00 C ATOM 291 CD2 LEU A 17 3.966 -13.775 -3.207 1.00 0.00 C ATOM 0 H LEU A 17 1.533 -13.116 -3.005 1.00 0.00 H new ATOM 0 HA LEU A 17 3.213 -10.914 -2.527 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.441 -11.547 -5.330 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.031 -11.335 -4.624 1.00 0.00 H new ATOM 0 HG LEU A 17 2.292 -13.809 -4.521 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.197 -14.828 -5.698 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.516 -13.459 -6.608 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.032 -13.257 -5.699 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.104 -14.856 -3.229 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.938 -13.287 -3.133 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.358 -13.504 -2.344 1.00 0.00 H new ATOM 303 N ALA A 18 0.569 -10.284 -4.426 1.00 0.00 N ATOM 304 CA ALA A 18 -0.328 -9.237 -4.907 1.00 0.00 C ATOM 305 C ALA A 18 -0.981 -8.468 -3.759 1.00 0.00 C ATOM 306 O ALA A 18 -1.008 -7.238 -3.766 1.00 0.00 O ATOM 307 CB ALA A 18 -1.395 -9.837 -5.811 1.00 0.00 C ATOM 0 H ALA A 18 0.351 -11.216 -4.779 1.00 0.00 H new ATOM 0 HA ALA A 18 0.273 -8.527 -5.475 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.059 -9.048 -6.164 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.919 -10.320 -6.665 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.973 -10.574 -5.253 1.00 0.00 H new ATOM 313 N THR A 19 -1.515 -9.194 -2.781 1.00 0.00 N ATOM 314 CA THR A 19 -2.175 -8.562 -1.641 1.00 0.00 C ATOM 315 C THR A 19 -1.181 -7.772 -0.793 1.00 0.00 C ATOM 316 O THR A 19 -1.408 -6.603 -0.486 1.00 0.00 O ATOM 317 CB THR A 19 -2.874 -9.616 -0.779 1.00 0.00 C ATOM 318 OG1 THR A 19 -3.839 -10.324 -1.538 1.00 0.00 O ATOM 319 CG2 THR A 19 -3.581 -9.032 0.427 1.00 0.00 C ATOM 0 H THR A 19 -1.505 -10.214 -2.754 1.00 0.00 H new ATOM 0 HA THR A 19 -2.919 -7.867 -2.030 1.00 0.00 H new ATOM 0 HB THR A 19 -2.080 -10.276 -0.431 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.401 -11.050 -2.029 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.055 -9.833 0.994 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.857 -8.519 1.060 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.340 -8.323 0.096 1.00 0.00 H new ATOM 327 N PHE A 20 -0.085 -8.420 -0.416 1.00 0.00 N ATOM 328 CA PHE A 20 0.942 -7.779 0.400 1.00 0.00 C ATOM 329 C PHE A 20 1.516 -6.553 -0.302 1.00 0.00 C ATOM 330 O PHE A 20 1.844 -5.555 0.339 1.00 0.00 O ATOM 331 CB PHE A 20 2.064 -8.770 0.716 1.00 0.00 C ATOM 332 CG PHE A 20 3.106 -8.220 1.648 1.00 0.00 C ATOM 333 CD1 PHE A 20 4.005 -7.260 1.214 1.00 0.00 C ATOM 334 CD2 PHE A 20 3.186 -8.666 2.958 1.00 0.00 C ATOM 335 CE1 PHE A 20 4.964 -6.752 2.070 1.00 0.00 C ATOM 336 CE2 PHE A 20 4.144 -8.162 3.818 1.00 0.00 C ATOM 337 CZ PHE A 20 5.034 -7.204 3.373 1.00 0.00 C ATOM 0 H PHE A 20 0.116 -9.389 -0.662 1.00 0.00 H new ATOM 0 HA PHE A 20 0.477 -7.455 1.331 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.631 -9.668 1.157 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.544 -9.072 -0.215 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.956 -6.904 0.195 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.493 -9.415 3.311 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.658 -6.002 1.720 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.196 -8.517 4.837 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.783 -6.809 4.043 1.00 0.00 H new ATOM 347 N LEU A 21 1.631 -6.631 -1.622 1.00 0.00 N ATOM 348 CA LEU A 21 2.157 -5.527 -2.409 1.00 0.00 C ATOM 349 C LEU A 21 1.194 -4.340 -2.385 1.00 0.00 C ATOM 350 O LEU A 21 1.544 -3.251 -1.931 1.00 0.00 O ATOM 351 CB LEU A 21 2.416 -6.001 -3.846 1.00 0.00 C ATOM 352 CG LEU A 21 2.215 -4.956 -4.946 1.00 0.00 C ATOM 353 CD1 LEU A 21 3.248 -5.145 -6.047 1.00 0.00 C ATOM 354 CD2 LEU A 21 0.803 -5.046 -5.511 1.00 0.00 C ATOM 0 H LEU A 21 1.366 -7.450 -2.169 1.00 0.00 H new ATOM 0 HA LEU A 21 3.099 -5.193 -1.975 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.440 -6.370 -3.906 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.760 -6.847 -4.052 1.00 0.00 H new ATOM 0 HG LEU A 21 2.349 -3.964 -4.515 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.094 -4.395 -6.823 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.249 -5.035 -5.630 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.142 -6.141 -6.478 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.675 -4.297 -6.292 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.642 -6.039 -5.931 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.080 -4.867 -4.715 1.00 0.00 H new ATOM 366 N PHE A 22 -0.015 -4.561 -2.890 1.00 0.00 N ATOM 367 CA PHE A 22 -1.036 -3.518 -2.946 1.00 0.00 C ATOM 368 C PHE A 22 -1.283 -2.885 -1.577 1.00 0.00 C ATOM 369 O PHE A 22 -1.399 -1.665 -1.463 1.00 0.00 O ATOM 370 CB PHE A 22 -2.344 -4.092 -3.492 1.00 0.00 C ATOM 371 CG PHE A 22 -3.348 -3.042 -3.874 1.00 0.00 C ATOM 372 CD1 PHE A 22 -3.045 -2.093 -4.838 1.00 0.00 C ATOM 373 CD2 PHE A 22 -4.594 -3.002 -3.269 1.00 0.00 C ATOM 374 CE1 PHE A 22 -3.965 -1.127 -5.192 1.00 0.00 C ATOM 375 CE2 PHE A 22 -5.519 -2.037 -3.619 1.00 0.00 C ATOM 376 CZ PHE A 22 -5.204 -1.098 -4.581 1.00 0.00 C ATOM 0 H PHE A 22 -0.314 -5.459 -3.269 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.669 -2.738 -3.613 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.125 -4.708 -4.364 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.785 -4.748 -2.741 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.078 -2.110 -5.318 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.845 -3.734 -2.515 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.717 -0.395 -5.946 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.487 -2.017 -3.141 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.925 -0.342 -4.855 1.00 0.00 H new ATOM 386 N VAL A 23 -1.379 -3.715 -0.543 1.00 0.00 N ATOM 387 CA VAL A 23 -1.632 -3.227 0.805 1.00 0.00 C ATOM 388 C VAL A 23 -0.476 -2.376 1.324 1.00 0.00 C ATOM 389 O VAL A 23 -0.686 -1.273 1.830 1.00 0.00 O ATOM 390 CB VAL A 23 -1.886 -4.392 1.779 1.00 0.00 C ATOM 391 CG1 VAL A 23 -3.075 -5.223 1.323 1.00 0.00 C ATOM 392 CG2 VAL A 23 -0.650 -5.263 1.923 1.00 0.00 C ATOM 0 H VAL A 23 -1.285 -4.728 -0.614 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.525 -2.604 0.751 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.116 -3.968 2.757 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.238 -6.041 2.025 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.965 -4.595 1.285 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.876 -5.630 0.332 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.858 -6.078 2.617 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.379 -5.674 0.951 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.176 -4.663 2.305 1.00 0.00 H new ATOM 402 N LEU A 24 0.742 -2.889 1.197 1.00 0.00 N ATOM 403 CA LEU A 24 1.923 -2.172 1.653 1.00 0.00 C ATOM 404 C LEU A 24 2.063 -0.841 0.920 1.00 0.00 C ATOM 405 O LEU A 24 2.331 0.192 1.532 1.00 0.00 O ATOM 406 CB LEU A 24 3.167 -3.041 1.446 1.00 0.00 C ATOM 407 CG LEU A 24 4.471 -2.284 1.195 1.00 0.00 C ATOM 408 CD1 LEU A 24 5.661 -3.136 1.601 1.00 0.00 C ATOM 409 CD2 LEU A 24 4.571 -1.878 -0.267 1.00 0.00 C ATOM 0 H LEU A 24 0.936 -3.800 0.781 1.00 0.00 H new ATOM 0 HA LEU A 24 1.817 -1.957 2.716 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.298 -3.671 2.326 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.986 -3.706 0.602 1.00 0.00 H new ATOM 0 HG LEU A 24 4.475 -1.379 1.803 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.583 -2.585 1.417 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.589 -3.380 2.661 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.666 -4.056 1.017 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.504 -1.340 -0.432 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.550 -2.769 -0.894 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.730 -1.234 -0.524 1.00 0.00 H new ATOM 421 N ALA A 25 1.879 -0.874 -0.397 1.00 0.00 N ATOM 422 CA ALA A 25 1.983 0.329 -1.212 1.00 0.00 C ATOM 423 C ALA A 25 0.965 1.372 -0.769 1.00 0.00 C ATOM 424 O ALA A 25 1.263 2.566 -0.723 1.00 0.00 O ATOM 425 CB ALA A 25 1.790 -0.011 -2.682 1.00 0.00 C ATOM 0 H ALA A 25 1.657 -1.721 -0.921 1.00 0.00 H new ATOM 0 HA ALA A 25 2.980 0.749 -1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.870 0.897 -3.279 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.556 -0.720 -2.995 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.805 -0.454 -2.827 1.00 0.00 H new ATOM 431 N LEU A 26 -0.237 0.912 -0.439 1.00 0.00 N ATOM 432 CA LEU A 26 -1.298 1.803 0.008 1.00 0.00 C ATOM 433 C LEU A 26 -0.923 2.470 1.327 1.00 0.00 C ATOM 434 O LEU A 26 -1.161 3.661 1.522 1.00 0.00 O ATOM 435 CB LEU A 26 -2.610 1.032 0.166 1.00 0.00 C ATOM 436 CG LEU A 26 -3.359 0.754 -1.138 1.00 0.00 C ATOM 437 CD1 LEU A 26 -4.350 -0.384 -0.952 1.00 0.00 C ATOM 438 CD2 LEU A 26 -4.070 2.008 -1.621 1.00 0.00 C ATOM 0 H LEU A 26 -0.500 -0.073 -0.473 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.432 2.578 -0.747 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.398 0.081 0.655 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.266 1.594 0.831 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.634 0.457 -1.895 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.874 -0.568 -1.890 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.816 -1.286 -0.652 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.072 -0.116 -0.180 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.598 1.792 -2.550 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.784 2.335 -0.865 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.338 2.797 -1.794 1.00 0.00 H new ATOM 450 N LEU A 27 -0.334 1.691 2.231 1.00 0.00 N ATOM 451 CA LEU A 27 0.074 2.204 3.533 1.00 0.00 C ATOM 452 C LEU A 27 1.140 3.286 3.387 1.00 0.00 C ATOM 453 O LEU A 27 0.964 4.414 3.850 1.00 0.00 O ATOM 454 CB LEU A 27 0.601 1.065 4.408 1.00 0.00 C ATOM 455 CG LEU A 27 -0.447 0.385 5.295 1.00 0.00 C ATOM 456 CD1 LEU A 27 -1.702 0.059 4.498 1.00 0.00 C ATOM 457 CD2 LEU A 27 0.128 -0.869 5.934 1.00 0.00 C ATOM 0 H LEU A 27 -0.129 0.703 2.084 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.800 2.647 4.010 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.052 0.311 3.763 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.395 1.455 5.045 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.724 1.078 6.089 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.431 -0.423 5.149 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.127 0.979 4.096 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.448 -0.612 3.678 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.630 -1.339 6.560 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.437 -1.565 5.155 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.990 -0.603 6.546 1.00 0.00 H new ATOM 468 N ILE A 28 2.249 2.934 2.744 1.00 0.00 N ATOM 469 CA ILE A 28 3.343 3.869 2.544 1.00 0.00 C ATOM 470 C ILE A 28 2.893 5.079 1.731 1.00 0.00 C ATOM 471 O ILE A 28 3.108 6.220 2.136 1.00 0.00 O ATOM 472 CB ILE A 28 4.536 3.196 1.839 1.00 0.00 C ATOM 473 CG1 ILE A 28 4.082 2.463 0.574 1.00 0.00 C ATOM 474 CG2 ILE A 28 5.236 2.236 2.790 1.00 0.00 C ATOM 475 CD1 ILE A 28 4.289 3.263 -0.693 1.00 0.00 C ATOM 0 H ILE A 28 2.411 2.006 2.353 1.00 0.00 H new ATOM 0 HA ILE A 28 3.660 4.202 3.532 1.00 0.00 H new ATOM 0 HB ILE A 28 5.241 3.973 1.543 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.626 1.522 0.493 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.025 2.213 0.668 1.00 0.00 H new ATOM 0 HG21 ILE A 28 6.077 1.767 2.280 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.599 2.785 3.659 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.534 1.468 3.114 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.946 2.683 -1.550 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.722 4.192 -0.633 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.348 3.491 -0.810 1.00 0.00 H new ATOM 487 N HIS A 29 2.259 4.829 0.590 1.00 0.00 N ATOM 488 CA HIS A 29 1.779 5.909 -0.263 1.00 0.00 C ATOM 489 C HIS A 29 0.841 6.823 0.513 1.00 0.00 C ATOM 490 O HIS A 29 0.864 8.037 0.346 1.00 0.00 O ATOM 491 CB HIS A 29 1.061 5.341 -1.489 1.00 0.00 C ATOM 492 CG HIS A 29 0.830 6.352 -2.569 1.00 0.00 C ATOM 493 ND1 HIS A 29 -0.410 6.884 -2.850 1.00 0.00 N ATOM 494 CD2 HIS A 29 1.691 6.931 -3.440 1.00 0.00 C ATOM 495 CE1 HIS A 29 -0.304 7.745 -3.847 1.00 0.00 C ATOM 496 NE2 HIS A 29 0.961 7.792 -4.221 1.00 0.00 N ATOM 0 H HIS A 29 2.066 3.892 0.236 1.00 0.00 H new ATOM 0 HA HIS A 29 2.638 6.491 -0.597 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.648 4.516 -1.894 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.102 4.927 -1.179 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.753 6.749 -3.507 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.114 8.313 -4.281 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.336 8.374 -4.970 1.00 0.00 H new ATOM 505 N PHE A 30 0.024 6.224 1.371 1.00 0.00 N ATOM 506 CA PHE A 30 -0.920 6.972 2.185 1.00 0.00 C ATOM 507 C PHE A 30 -0.189 7.886 3.165 1.00 0.00 C ATOM 508 O PHE A 30 -0.664 8.976 3.476 1.00 0.00 O ATOM 509 CB PHE A 30 -1.835 6.014 2.950 1.00 0.00 C ATOM 510 CG PHE A 30 -2.852 6.710 3.809 1.00 0.00 C ATOM 511 CD1 PHE A 30 -2.520 7.149 5.081 1.00 0.00 C ATOM 512 CD2 PHE A 30 -4.141 6.925 3.345 1.00 0.00 C ATOM 513 CE1 PHE A 30 -3.454 7.790 5.874 1.00 0.00 C ATOM 514 CE2 PHE A 30 -5.078 7.565 4.133 1.00 0.00 C ATOM 515 CZ PHE A 30 -4.734 7.998 5.399 1.00 0.00 C ATOM 0 H PHE A 30 -0.002 5.215 1.520 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.525 7.590 1.521 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.352 5.372 2.237 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.224 5.365 3.578 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.520 6.989 5.457 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.416 6.588 2.356 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.183 8.128 6.863 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.078 7.727 3.760 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.465 8.499 6.016 1.00 0.00 H new ATOM 525 N ILE A 31 0.969 7.445 3.651 1.00 0.00 N ATOM 526 CA ILE A 31 1.744 8.248 4.587 1.00 0.00 C ATOM 527 C ILE A 31 2.366 9.453 3.878 1.00 0.00 C ATOM 528 O ILE A 31 2.309 10.577 4.377 1.00 0.00 O ATOM 529 CB ILE A 31 2.836 7.408 5.293 1.00 0.00 C ATOM 530 CG1 ILE A 31 2.893 7.760 6.780 1.00 0.00 C ATOM 531 CG2 ILE A 31 4.200 7.611 4.648 1.00 0.00 C ATOM 532 CD1 ILE A 31 3.273 6.591 7.664 1.00 0.00 C ATOM 0 H ILE A 31 1.386 6.545 3.414 1.00 0.00 H new ATOM 0 HA ILE A 31 1.060 8.610 5.354 1.00 0.00 H new ATOM 0 HB ILE A 31 2.572 6.356 5.185 1.00 0.00 H new ATOM 0 HG12 ILE A 31 3.613 8.565 6.927 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.921 8.140 7.093 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.942 7.006 5.169 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.156 7.310 3.601 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.479 8.663 4.711 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.294 6.914 8.705 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.540 5.793 7.546 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.259 6.224 7.378 1.00 0.00 H new ATOM 544 N LEU A 32 2.953 9.211 2.707 1.00 0.00 N ATOM 545 CA LEU A 32 3.573 10.281 1.930 1.00 0.00 C ATOM 546 C LEU A 32 2.514 11.264 1.457 1.00 0.00 C ATOM 547 O LEU A 32 2.612 12.467 1.696 1.00 0.00 O ATOM 548 CB LEU A 32 4.325 9.719 0.721 1.00 0.00 C ATOM 549 CG LEU A 32 4.995 8.364 0.938 1.00 0.00 C ATOM 550 CD1 LEU A 32 5.786 7.956 -0.295 1.00 0.00 C ATOM 551 CD2 LEU A 32 5.897 8.402 2.163 1.00 0.00 C ATOM 0 H LEU A 32 3.012 8.288 2.278 1.00 0.00 H new ATOM 0 HA LEU A 32 4.286 10.794 2.575 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.626 9.631 -0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.087 10.438 0.422 1.00 0.00 H new ATOM 0 HG LEU A 32 4.217 7.620 1.109 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.256 6.988 -0.122 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.115 7.885 -1.151 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.555 8.702 -0.497 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.365 7.427 2.301 1.00 0.00 H new ATOM 0 HD22 LEU A 32 6.669 9.159 2.023 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.304 8.647 3.044 1.00 0.00 H new ATOM 563 N LEU A 33 1.499 10.734 0.789 1.00 0.00 N ATOM 564 CA LEU A 33 0.404 11.547 0.278 1.00 0.00 C ATOM 565 C LEU A 33 -0.265 12.310 1.420 1.00 0.00 C ATOM 566 O LEU A 33 -0.604 13.486 1.279 1.00 0.00 O ATOM 567 CB LEU A 33 -0.602 10.650 -0.469 1.00 0.00 C ATOM 568 CG LEU A 33 -2.060 10.717 -0.001 1.00 0.00 C ATOM 569 CD1 LEU A 33 -2.986 10.188 -1.085 1.00 0.00 C ATOM 570 CD2 LEU A 33 -2.239 9.924 1.285 1.00 0.00 C ATOM 0 H LEU A 33 1.411 9.738 0.587 1.00 0.00 H new ATOM 0 HA LEU A 33 0.793 12.282 -0.426 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.571 10.911 -1.527 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.265 9.617 -0.386 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.316 11.758 0.196 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.018 10.241 -0.739 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.873 10.791 -1.986 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.731 9.152 -1.308 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.279 9.981 1.606 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.969 8.882 1.111 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.597 10.340 2.061 1.00 0.00 H new ATOM 582 N SER A 34 -0.440 11.636 2.553 1.00 0.00 N ATOM 583 CA SER A 34 -1.057 12.255 3.722 1.00 0.00 C ATOM 584 C SER A 34 -0.213 13.423 4.223 1.00 0.00 C ATOM 585 O SER A 34 -0.724 14.518 4.452 1.00 0.00 O ATOM 586 CB SER A 34 -1.245 11.232 4.843 1.00 0.00 C ATOM 587 OG SER A 34 -0.014 10.629 5.199 1.00 0.00 O ATOM 0 H SER A 34 -0.164 10.663 2.686 1.00 0.00 H new ATOM 0 HA SER A 34 -2.036 12.631 3.423 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.679 11.720 5.715 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.950 10.464 4.524 1.00 0.00 H new ATOM 0 HG SER A 34 0.655 10.820 4.509 1.00 0.00 H new ATOM 593 N THR A 35 1.083 13.177 4.395 1.00 0.00 N ATOM 594 CA THR A 35 1.998 14.207 4.873 1.00 0.00 C ATOM 595 C THR A 35 2.056 15.384 3.903 1.00 0.00 C ATOM 596 O THR A 35 2.082 16.543 4.317 1.00 0.00 O ATOM 597 CB THR A 35 3.398 13.624 5.068 1.00 0.00 C ATOM 598 OG1 THR A 35 3.338 12.402 5.783 1.00 0.00 O ATOM 599 CG2 THR A 35 4.334 14.549 5.816 1.00 0.00 C ATOM 0 H THR A 35 1.522 12.275 4.211 1.00 0.00 H new ATOM 0 HA THR A 35 1.624 14.570 5.831 1.00 0.00 H new ATOM 0 HB THR A 35 3.790 13.474 4.062 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.039 11.687 5.184 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.309 14.074 5.919 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.442 15.482 5.263 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.926 14.758 6.805 1.00 0.00 H new ATOM 607 N GLU A 36 2.076 15.076 2.610 1.00 0.00 N ATOM 608 CA GLU A 36 2.132 16.105 1.578 1.00 0.00 C ATOM 609 C GLU A 36 0.882 16.975 1.609 1.00 0.00 C ATOM 610 O GLU A 36 0.969 18.201 1.685 1.00 0.00 O ATOM 611 CB GLU A 36 2.289 15.465 0.198 1.00 0.00 C ATOM 612 CG GLU A 36 3.153 16.274 -0.755 1.00 0.00 C ATOM 613 CD GLU A 36 4.535 16.550 -0.196 1.00 0.00 C ATOM 614 OE1 GLU A 36 5.201 15.587 0.240 1.00 0.00 O ATOM 615 OE2 GLU A 36 4.953 17.727 -0.197 1.00 0.00 O ATOM 0 H GLU A 36 2.054 14.121 2.252 1.00 0.00 H new ATOM 0 HA GLU A 36 2.997 16.737 1.778 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.724 14.472 0.315 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.302 15.331 -0.245 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.247 15.737 -1.699 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.658 17.220 -0.974 1.00 0.00 H new ATOM 622 N ARG A 37 -0.282 16.335 1.553 1.00 0.00 N ATOM 623 CA ARG A 37 -1.550 17.052 1.576 1.00 0.00 C ATOM 624 C ARG A 37 -1.727 17.786 2.900 1.00 0.00 C ATOM 625 O ARG A 37 -2.290 18.884 2.947 1.00 0.00 O ATOM 626 CB ARG A 37 -2.712 16.082 1.357 1.00 0.00 C ATOM 627 CG ARG A 37 -3.981 16.754 0.858 1.00 0.00 C ATOM 628 CD ARG A 37 -4.832 15.797 0.037 1.00 0.00 C ATOM 629 NE ARG A 37 -4.066 15.166 -1.036 1.00 0.00 N ATOM 630 CZ ARG A 37 -4.491 14.111 -1.727 1.00 0.00 C ATOM 631 NH1 ARG A 37 -5.672 13.566 -1.462 1.00 0.00 N ATOM 632 NH2 ARG A 37 -3.732 13.599 -2.686 1.00 0.00 N ATOM 0 H ARG A 37 -0.372 15.321 1.491 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.544 17.785 0.769 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.408 15.320 0.639 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.927 15.569 2.294 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.559 17.119 1.707 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.720 17.622 0.252 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.244 15.027 0.690 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.676 16.338 -0.390 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.153 15.557 -1.269 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -6.260 13.956 -0.725 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.992 12.758 -1.995 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.823 14.014 -2.893 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.057 12.790 -3.216 1.00 0.00 H new ATOM 646 N PHE A 38 -1.235 17.176 3.974 1.00 0.00 N ATOM 647 CA PHE A 38 -1.330 17.770 5.301 1.00 0.00 C ATOM 648 C PHE A 38 -0.619 19.115 5.333 1.00 0.00 C ATOM 649 O PHE A 38 -1.254 20.156 5.485 1.00 0.00 O ATOM 650 CB PHE A 38 -0.726 16.832 6.349 1.00 0.00 C ATOM 651 CG PHE A 38 -0.998 17.259 7.763 1.00 0.00 C ATOM 652 CD1 PHE A 38 -2.277 17.180 8.291 1.00 0.00 C ATOM 653 CD2 PHE A 38 0.026 17.740 8.564 1.00 0.00 C ATOM 654 CE1 PHE A 38 -2.529 17.573 9.593 1.00 0.00 C ATOM 655 CE2 PHE A 38 -0.221 18.134 9.866 1.00 0.00 C ATOM 656 CZ PHE A 38 -1.500 18.049 10.380 1.00 0.00 C ATOM 0 H PHE A 38 -0.766 16.270 3.950 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.383 17.925 5.534 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.123 15.828 6.198 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.352 16.775 6.196 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.085 16.808 7.679 1.00 0.00 H new ATOM 0 HD2 PHE A 38 1.028 17.808 8.167 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.530 17.507 9.993 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.585 18.508 10.480 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.695 18.355 11.397 1.00 0.00 H new ATOM 666 N ASN A 39 0.703 19.086 5.172 1.00 0.00 N ATOM 667 CA ASN A 39 1.505 20.307 5.170 1.00 0.00 C ATOM 668 C ASN A 39 1.063 21.253 4.050 1.00 0.00 C ATOM 669 O ASN A 39 1.364 22.449 4.072 1.00 0.00 O ATOM 670 CB ASN A 39 2.986 19.964 5.001 1.00 0.00 C ATOM 671 CG ASN A 39 3.604 19.429 6.278 1.00 0.00 C ATOM 672 OD1 ASN A 39 4.272 20.158 7.012 1.00 0.00 O ATOM 673 ND2 ASN A 39 3.385 18.148 6.550 1.00 0.00 N ATOM 0 H ASN A 39 1.241 18.229 5.041 1.00 0.00 H new ATOM 0 HA ASN A 39 1.357 20.810 6.126 1.00 0.00 H new ATOM 0 HB2 ASN A 39 3.097 19.223 4.209 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.529 20.854 4.683 1.00 0.00 H new ATOM 0 HD21 ASN A 39 3.776 17.732 7.395 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.825 17.580 5.914 1.00 0.00 H new ATOM 680 N TRP A 40 0.333 20.705 3.081 1.00 0.00 N ATOM 681 CA TRP A 40 -0.171 21.479 1.952 1.00 0.00 C ATOM 682 C TRP A 40 -1.225 22.456 2.429 1.00 0.00 C ATOM 683 O TRP A 40 -0.963 23.649 2.580 1.00 0.00 O ATOM 684 CB TRP A 40 -0.754 20.552 0.880 1.00 0.00 C ATOM 685 CG TRP A 40 0.003 20.588 -0.414 1.00 0.00 C ATOM 686 CD1 TRP A 40 0.751 19.582 -0.955 1.00 0.00 C ATOM 687 CD2 TRP A 40 0.085 21.687 -1.328 1.00 0.00 C ATOM 688 NE1 TRP A 40 1.293 19.989 -2.150 1.00 0.00 N ATOM 689 CE2 TRP A 40 0.899 21.277 -2.401 1.00 0.00 C ATOM 690 CE3 TRP A 40 -0.452 22.977 -1.346 1.00 0.00 C ATOM 691 CZ2 TRP A 40 1.189 22.112 -3.478 1.00 0.00 C ATOM 692 CZ3 TRP A 40 -0.163 23.804 -2.415 1.00 0.00 C ATOM 693 CH2 TRP A 40 0.650 23.369 -3.468 1.00 0.00 C ATOM 0 H TRP A 40 0.076 19.718 3.057 1.00 0.00 H new ATOM 0 HA TRP A 40 0.657 22.034 1.511 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -0.762 19.530 1.259 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.791 20.831 0.694 1.00 0.00 H new ATOM 0 HD1 TRP A 40 0.895 18.609 -0.509 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.892 19.424 -2.753 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -1.082 23.322 -0.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 1.817 21.779 -4.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -0.572 24.803 -2.438 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.856 24.039 -4.289 1.00 0.00 H new ATOM 704 N LEU A 41 -2.414 21.932 2.701 1.00 0.00 N ATOM 705 CA LEU A 41 -3.498 22.756 3.202 1.00 0.00 C ATOM 706 C LEU A 41 -3.108 23.335 4.557 1.00 0.00 C ATOM 707 O LEU A 41 -3.721 24.287 5.040 1.00 0.00 O ATOM 708 CB LEU A 41 -4.784 21.937 3.327 1.00 0.00 C ATOM 709 CG LEU A 41 -4.743 20.823 4.374 1.00 0.00 C ATOM 710 CD1 LEU A 41 -5.176 21.352 5.733 1.00 0.00 C ATOM 711 CD2 LEU A 41 -5.626 19.660 3.947 1.00 0.00 C ATOM 0 H LEU A 41 -2.648 20.946 2.583 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.680 23.569 2.499 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.605 22.612 3.569 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.011 21.495 2.357 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.717 20.464 4.457 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.141 20.546 6.465 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.505 22.153 6.042 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.194 21.737 5.666 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.586 18.876 4.703 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.654 20.005 3.837 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.272 19.265 2.995 1.00 0.00 H new ATOM 723 N GLU A 42 -2.073 22.749 5.167 1.00 0.00 N ATOM 724 CA GLU A 42 -1.596 23.204 6.458 1.00 0.00 C ATOM 725 C GLU A 42 -1.038 24.619 6.361 1.00 0.00 C ATOM 726 O GLU A 42 -1.468 25.519 7.081 1.00 0.00 O ATOM 727 CB GLU A 42 -0.522 22.268 7.003 1.00 0.00 C ATOM 728 CG GLU A 42 -1.058 21.220 7.966 1.00 0.00 C ATOM 729 CD GLU A 42 -1.424 21.803 9.317 1.00 0.00 C ATOM 730 OE1 GLU A 42 -2.476 22.469 9.410 1.00 0.00 O ATOM 731 OE2 GLU A 42 -0.657 21.595 10.282 1.00 0.00 O ATOM 0 H GLU A 42 -1.556 21.960 4.780 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.445 23.203 7.142 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.032 21.766 6.169 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.240 22.860 7.511 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.937 20.746 7.529 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.309 20.440 8.102 1.00 0.00 H new ATOM 738 N GLY A 43 -0.069 24.803 5.467 1.00 0.00 N ATOM 739 CA GLY A 43 0.539 26.112 5.296 1.00 0.00 C ATOM 740 C GLY A 43 1.397 26.221 4.046 1.00 0.00 C ATOM 741 O GLY A 43 1.669 27.324 3.574 1.00 0.00 O ATOM 0 H GLY A 43 0.304 24.073 4.861 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.246 26.867 5.255 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.152 26.337 6.169 1.00 0.00 H new ATOM 745 N ALA A 44 1.829 25.083 3.509 1.00 0.00 N ATOM 746 CA ALA A 44 2.663 25.077 2.312 1.00 0.00 C ATOM 747 C ALA A 44 1.916 25.652 1.113 1.00 0.00 C ATOM 748 O ALA A 44 2.530 26.137 0.163 1.00 0.00 O ATOM 749 CB ALA A 44 3.140 23.664 2.010 1.00 0.00 C ATOM 0 H ALA A 44 1.616 24.158 3.882 1.00 0.00 H new ATOM 0 HA ALA A 44 3.529 25.711 2.502 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.761 23.673 1.114 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.722 23.289 2.852 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.279 23.016 1.847 1.00 0.00 H new ATOM 755 N SER A 45 0.587 25.601 1.162 1.00 0.00 N ATOM 756 CA SER A 45 -0.235 26.123 0.078 1.00 0.00 C ATOM 757 C SER A 45 -0.203 27.647 0.063 1.00 0.00 C ATOM 758 O SER A 45 -0.206 28.269 -1.000 1.00 0.00 O ATOM 759 CB SER A 45 -1.678 25.635 0.220 1.00 0.00 C ATOM 760 OG SER A 45 -2.276 25.433 -1.049 1.00 0.00 O ATOM 0 H SER A 45 0.059 25.204 1.939 1.00 0.00 H new ATOM 0 HA SER A 45 0.173 25.756 -0.864 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.696 24.704 0.786 1.00 0.00 H new ATOM 0 HB3 SER A 45 -2.257 26.364 0.787 1.00 0.00 H new ATOM 0 HG SER A 45 -1.895 24.633 -1.467 1.00 0.00 H new ATOM 765 N THR A 46 -0.170 28.244 1.250 1.00 0.00 N ATOM 766 CA THR A 46 -0.136 29.697 1.377 1.00 0.00 C ATOM 767 C THR A 46 1.300 30.210 1.358 1.00 0.00 C ATOM 768 O THR A 46 1.569 31.315 0.889 1.00 0.00 O ATOM 769 CB THR A 46 -0.829 30.134 2.669 1.00 0.00 C ATOM 770 OG1 THR A 46 0.009 29.906 3.788 1.00 0.00 O ATOM 771 CG2 THR A 46 -2.137 29.415 2.921 1.00 0.00 C ATOM 0 H THR A 46 -0.166 27.744 2.139 1.00 0.00 H new ATOM 0 HA THR A 46 -0.667 30.124 0.526 1.00 0.00 H new ATOM 0 HB THR A 46 -1.037 31.196 2.540 1.00 0.00 H new ATOM 0 HG1 THR A 46 0.471 29.048 3.681 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.575 29.773 3.853 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.824 29.611 2.098 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.955 28.343 2.994 1.00 0.00 H new ATOM 779 N LYS A 47 2.220 29.399 1.875 1.00 0.00 N ATOM 780 CA LYS A 47 3.634 29.767 1.921 1.00 0.00 C ATOM 781 C LYS A 47 3.888 30.814 3.002 1.00 0.00 C ATOM 782 O LYS A 47 3.857 32.016 2.733 1.00 0.00 O ATOM 783 CB LYS A 47 4.099 30.295 0.561 1.00 0.00 C ATOM 784 CG LYS A 47 5.557 29.992 0.258 1.00 0.00 C ATOM 785 CD LYS A 47 6.000 30.635 -1.047 1.00 0.00 C ATOM 786 CE LYS A 47 7.103 29.831 -1.716 1.00 0.00 C ATOM 787 NZ LYS A 47 8.247 29.582 -0.796 1.00 0.00 N ATOM 0 H LYS A 47 2.012 28.481 2.269 1.00 0.00 H new ATOM 0 HA LYS A 47 4.206 28.871 2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 47 3.476 29.860 -0.221 1.00 0.00 H new ATOM 0 HB3 LYS A 47 3.946 31.374 0.528 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.182 30.354 1.074 1.00 0.00 H new ATOM 0 HG3 LYS A 47 5.701 28.913 0.201 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.148 30.717 -1.721 1.00 0.00 H new ATOM 0 HD3 LYS A 47 6.352 31.648 -0.854 1.00 0.00 H new ATOM 0 HE2 LYS A 47 6.700 28.878 -2.060 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.457 30.364 -2.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.049 29.199 -1.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 8.529 30.475 -0.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 7.963 28.898 -0.066 1.00 0.00 H new ATOM 801 N PRO A 48 4.147 30.372 4.245 1.00 0.00 N ATOM 802 CA PRO A 48 4.408 31.279 5.367 1.00 0.00 C ATOM 803 C PRO A 48 5.761 31.972 5.248 1.00 0.00 C ATOM 804 O PRO A 48 6.402 31.926 4.200 1.00 0.00 O ATOM 805 CB PRO A 48 4.386 30.352 6.584 1.00 0.00 C ATOM 806 CG PRO A 48 4.765 29.016 6.047 1.00 0.00 C ATOM 807 CD PRO A 48 4.203 28.956 4.652 1.00 0.00 C ATOM 0 HA PRO A 48 3.678 32.087 5.417 1.00 0.00 H new ATOM 0 HB2 PRO A 48 5.088 30.685 7.349 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.399 30.328 7.046 1.00 0.00 H new ATOM 0 HG2 PRO A 48 5.848 28.892 6.037 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.358 28.217 6.666 1.00 0.00 H new ATOM 0 HD2 PRO A 48 4.839 28.372 3.987 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.216 28.494 4.636 1.00 0.00 H new ATOM 815 N VAL A 49 6.187 32.615 6.331 1.00 0.00 N ATOM 816 CA VAL A 49 7.463 33.322 6.358 1.00 0.00 C ATOM 817 C VAL A 49 7.524 34.391 5.267 1.00 0.00 C ATOM 818 O VAL A 49 6.634 34.480 4.422 1.00 0.00 O ATOM 819 CB VAL A 49 8.657 32.340 6.216 1.00 0.00 C ATOM 820 CG1 VAL A 49 9.276 32.388 4.823 1.00 0.00 C ATOM 821 CG2 VAL A 49 9.708 32.629 7.278 1.00 0.00 C ATOM 0 H VAL A 49 5.664 32.661 7.206 1.00 0.00 H new ATOM 0 HA VAL A 49 7.540 33.814 7.328 1.00 0.00 H new ATOM 0 HB VAL A 49 8.270 31.331 6.363 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.107 31.685 4.770 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.524 32.118 4.081 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.639 33.396 4.621 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.539 31.933 7.166 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.072 33.650 7.162 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.267 32.512 8.268 1.00 0.00 H new ATOM 831 N GLN A 50 8.580 35.197 5.295 1.00 0.00 N ATOM 832 CA GLN A 50 8.757 36.259 4.311 1.00 0.00 C ATOM 833 C GLN A 50 10.194 36.772 4.316 1.00 0.00 C ATOM 834 O GLN A 50 10.793 36.976 3.260 1.00 0.00 O ATOM 835 CB GLN A 50 7.791 37.411 4.593 1.00 0.00 C ATOM 836 CG GLN A 50 6.413 37.212 3.981 1.00 0.00 C ATOM 837 CD GLN A 50 5.365 36.840 5.012 1.00 0.00 C ATOM 838 OE1 GLN A 50 4.616 35.881 4.834 1.00 0.00 O ATOM 839 NE2 GLN A 50 5.308 37.603 6.098 1.00 0.00 N ATOM 0 H GLN A 50 9.326 35.135 5.988 1.00 0.00 H new ATOM 0 HA GLN A 50 8.541 35.846 3.326 1.00 0.00 H new ATOM 0 HB2 GLN A 50 7.687 37.531 5.671 1.00 0.00 H new ATOM 0 HB3 GLN A 50 8.220 38.336 4.209 1.00 0.00 H new ATOM 0 HG2 GLN A 50 6.109 38.128 3.474 1.00 0.00 H new ATOM 0 HG3 GLN A 50 6.466 36.430 3.223 1.00 0.00 H new ATOM 0 HE21 GLN A 50 5.950 38.389 6.203 1.00 0.00 H new ATOM 0 HE22 GLN A 50 4.623 37.403 6.826 1.00 0.00 H new ATOM 848 N THR A 51 10.741 36.976 5.510 1.00 0.00 N ATOM 849 CA THR A 51 12.107 37.465 5.651 1.00 0.00 C ATOM 850 C THR A 51 13.111 36.331 5.471 1.00 0.00 C ATOM 851 O THR A 51 13.542 35.710 6.441 1.00 0.00 O ATOM 852 CB THR A 51 12.299 38.117 7.021 1.00 0.00 C ATOM 853 OG1 THR A 51 11.210 38.968 7.328 1.00 0.00 O ATOM 854 CG2 THR A 51 13.566 38.939 7.121 1.00 0.00 C ATOM 0 H THR A 51 10.259 36.810 6.394 1.00 0.00 H new ATOM 0 HA THR A 51 12.282 38.209 4.874 1.00 0.00 H new ATOM 0 HB THR A 51 12.365 37.290 7.727 1.00 0.00 H new ATOM 0 HG1 THR A 51 11.350 39.374 8.209 1.00 0.00 H new ATOM 0 HG21 THR A 51 13.640 39.373 8.118 1.00 0.00 H new ATOM 0 HG22 THR A 51 14.430 38.300 6.938 1.00 0.00 H new ATOM 0 HG23 THR A 51 13.542 39.737 6.379 1.00 0.00 H new ATOM 862 N SER A 52 13.479 36.067 4.221 1.00 0.00 N ATOM 863 CA SER A 52 14.432 35.007 3.913 1.00 0.00 C ATOM 864 C SER A 52 15.859 35.544 3.909 1.00 0.00 C ATOM 865 O SER A 52 16.101 36.585 4.554 1.00 0.00 O ATOM 866 CB SER A 52 14.107 34.380 2.556 1.00 0.00 C ATOM 867 OG SER A 52 13.483 35.318 1.696 1.00 0.00 O ATOM 868 OXT SER A 52 16.724 34.918 3.261 1.00 0.00 O ATOM 0 H SER A 52 13.132 36.572 3.406 1.00 0.00 H new ATOM 0 HA SER A 52 14.352 34.244 4.687 1.00 0.00 H new ATOM 0 HB2 SER A 52 15.023 34.011 2.094 1.00 0.00 H new ATOM 0 HB3 SER A 52 13.453 33.520 2.697 1.00 0.00 H new ATOM 0 HG SER A 52 13.287 34.893 0.835 1.00 0.00 H new TER 874 SER A 52