USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=8 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -137:sc= 0.0457 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.261 K(o=-0.26,f=-2.4!) USER MOD Single : A 12 GLN : amide:sc= -0.065 X(o=-0.065,f=-0.43) USER MOD Single : A 19 THR OG1 : rot 72:sc= 1.1 USER MOD Single : A 29 HIS : no HD1:sc= -0.519 K(o=-0.52,f=-2.1) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 81:sc= 1.14 USER MOD Single : A 39 ASN : amide:sc= 0.00313 X(o=0.0031,f=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.00768 USER MOD Single : A 46 THR OG1 : rot 180:sc= -1.2 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 THR OG1 : rot 9:sc= 1.86 USER MOD Single : A 52 SER OG : rot -6:sc= 0.987 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.268 -36.876 -0.664 1.00 0.00 N ATOM 2 CA MET A 1 0.388 -36.150 0.628 1.00 0.00 C ATOM 3 C MET A 1 0.576 -34.653 0.403 1.00 0.00 C ATOM 4 O MET A 1 0.383 -34.154 -0.706 1.00 0.00 O ATOM 5 CB MET A 1 1.579 -36.723 1.399 1.00 0.00 C ATOM 6 CG MET A 1 1.328 -36.861 2.892 1.00 0.00 C ATOM 7 SD MET A 1 0.721 -38.497 3.344 1.00 0.00 S ATOM 8 CE MET A 1 -0.485 -38.075 4.599 1.00 0.00 C ATOM 0 H1 MET A 1 -0.495 -37.579 -0.598 1.00 0.00 H new ATOM 0 H2 MET A 1 0.051 -36.200 -1.423 1.00 0.00 H new ATOM 0 H3 MET A 1 1.165 -37.358 -0.876 1.00 0.00 H new ATOM 0 HA MET A 1 -0.530 -36.283 1.201 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.830 -37.701 0.989 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.445 -36.080 1.243 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.253 -36.658 3.432 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.604 -36.109 3.206 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.949 -38.985 4.978 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.009 -37.552 5.418 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.250 -37.430 4.166 1.00 0.00 H new ATOM 18 N TRP A 2 0.954 -33.943 1.466 1.00 0.00 N ATOM 19 CA TRP A 2 1.171 -32.496 1.403 1.00 0.00 C ATOM 20 C TRP A 2 0.133 -31.808 0.519 1.00 0.00 C ATOM 21 O TRP A 2 0.432 -30.823 -0.157 1.00 0.00 O ATOM 22 CB TRP A 2 2.579 -32.197 0.882 1.00 0.00 C ATOM 23 CG TRP A 2 3.604 -32.090 1.970 1.00 0.00 C ATOM 24 CD1 TRP A 2 3.897 -30.983 2.713 1.00 0.00 C ATOM 25 CD2 TRP A 2 4.471 -33.130 2.436 1.00 0.00 C ATOM 26 NE1 TRP A 2 4.895 -31.270 3.613 1.00 0.00 N ATOM 27 CE2 TRP A 2 5.264 -32.581 3.463 1.00 0.00 C ATOM 28 CE3 TRP A 2 4.655 -34.470 2.086 1.00 0.00 C ATOM 29 CZ2 TRP A 2 6.225 -33.328 4.142 1.00 0.00 C ATOM 30 CZ3 TRP A 2 5.609 -35.210 2.760 1.00 0.00 C ATOM 31 CH2 TRP A 2 6.383 -34.637 3.778 1.00 0.00 C ATOM 0 H TRP A 2 1.117 -34.349 2.387 1.00 0.00 H new ATOM 0 HA TRP A 2 1.065 -32.101 2.413 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.877 -32.983 0.188 1.00 0.00 H new ATOM 0 HB3 TRP A 2 2.560 -31.265 0.318 1.00 0.00 H new ATOM 0 HD1 TRP A 2 3.415 -30.022 2.609 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.296 -30.614 4.283 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.063 -34.920 1.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 6.823 -32.889 4.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 5.760 -36.247 2.498 1.00 0.00 H new ATOM 0 HH2 TRP A 2 7.120 -35.242 4.286 1.00 0.00 H new ATOM 42 N ARG A 3 -1.088 -32.335 0.529 1.00 0.00 N ATOM 43 CA ARG A 3 -2.175 -31.774 -0.270 1.00 0.00 C ATOM 44 C ARG A 3 -1.757 -31.626 -1.733 1.00 0.00 C ATOM 45 O ARG A 3 -1.788 -30.528 -2.295 1.00 0.00 O ATOM 46 CB ARG A 3 -2.609 -30.417 0.294 1.00 0.00 C ATOM 47 CG ARG A 3 -2.540 -30.331 1.810 1.00 0.00 C ATOM 48 CD ARG A 3 -2.692 -28.898 2.295 1.00 0.00 C ATOM 49 NE ARG A 3 -4.091 -28.482 2.343 1.00 0.00 N ATOM 50 CZ ARG A 3 -4.932 -28.818 3.319 1.00 0.00 C ATOM 51 NH1 ARG A 3 -4.519 -29.578 4.326 1.00 0.00 N ATOM 52 NH2 ARG A 3 -6.187 -28.396 3.286 1.00 0.00 N ATOM 0 H ARG A 3 -1.351 -33.151 1.082 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.019 -32.462 -0.222 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -1.978 -29.638 -0.134 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -3.630 -30.211 -0.026 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.325 -30.949 2.246 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -1.588 -30.734 2.155 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -2.251 -28.802 3.287 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -2.138 -28.231 1.634 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.445 -27.900 1.584 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -3.554 -29.907 4.354 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.167 -29.833 5.072 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.509 -27.814 2.513 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.831 -28.653 4.034 1.00 0.00 H new ATOM 66 N ILE A 4 -1.358 -32.741 -2.341 1.00 0.00 N ATOM 67 CA ILE A 4 -0.929 -32.747 -3.736 1.00 0.00 C ATOM 68 C ILE A 4 0.045 -31.606 -4.019 1.00 0.00 C ATOM 69 O ILE A 4 0.122 -31.109 -5.142 1.00 0.00 O ATOM 70 CB ILE A 4 -2.131 -32.647 -4.698 1.00 0.00 C ATOM 71 CG1 ILE A 4 -3.184 -33.698 -4.339 1.00 0.00 C ATOM 72 CG2 ILE A 4 -1.678 -32.820 -6.140 1.00 0.00 C ATOM 73 CD1 ILE A 4 -4.267 -33.180 -3.419 1.00 0.00 C ATOM 0 H ILE A 4 -1.323 -33.654 -1.887 1.00 0.00 H new ATOM 0 HA ILE A 4 -0.423 -33.697 -3.907 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.576 -31.657 -4.595 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.644 -34.068 -5.256 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.691 -34.547 -3.865 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.540 -32.746 -6.803 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.959 -32.040 -6.391 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.210 -33.797 -6.260 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.978 -33.979 -3.208 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.819 -32.837 -2.487 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.786 -32.350 -3.899 1.00 0.00 H new ATOM 85 N TRP A 5 0.784 -31.200 -2.985 1.00 0.00 N ATOM 86 CA TRP A 5 1.759 -30.113 -3.092 1.00 0.00 C ATOM 87 C TRP A 5 1.289 -29.021 -4.053 1.00 0.00 C ATOM 88 O TRP A 5 2.098 -28.391 -4.734 1.00 0.00 O ATOM 89 CB TRP A 5 3.112 -30.662 -3.550 1.00 0.00 C ATOM 90 CG TRP A 5 4.248 -30.260 -2.658 1.00 0.00 C ATOM 91 CD1 TRP A 5 5.252 -31.063 -2.198 1.00 0.00 C ATOM 92 CD2 TRP A 5 4.495 -28.957 -2.118 1.00 0.00 C ATOM 93 NE1 TRP A 5 6.109 -30.338 -1.405 1.00 0.00 N ATOM 94 CE2 TRP A 5 5.665 -29.042 -1.341 1.00 0.00 C ATOM 95 CE3 TRP A 5 3.840 -27.725 -2.216 1.00 0.00 C ATOM 96 CZ2 TRP A 5 6.193 -27.944 -0.667 1.00 0.00 C ATOM 97 CZ3 TRP A 5 4.365 -26.636 -1.547 1.00 0.00 C ATOM 98 CH2 TRP A 5 5.533 -26.751 -0.781 1.00 0.00 C ATOM 0 H TRP A 5 0.724 -31.613 -2.054 1.00 0.00 H new ATOM 0 HA TRP A 5 1.862 -29.666 -2.103 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.059 -31.750 -3.592 1.00 0.00 H new ATOM 0 HB3 TRP A 5 3.314 -30.313 -4.563 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.357 -32.114 -2.424 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.940 -30.704 -0.940 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.940 -27.627 -2.804 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.092 -28.031 -0.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.867 -25.680 -1.616 1.00 0.00 H new ATOM 0 HH2 TRP A 5 5.920 -25.881 -0.271 1.00 0.00 H new ATOM 109 N GLN A 6 -0.024 -28.806 -4.107 1.00 0.00 N ATOM 110 CA GLN A 6 -0.591 -27.792 -4.989 1.00 0.00 C ATOM 111 C GLN A 6 -2.084 -27.580 -4.736 1.00 0.00 C ATOM 112 O GLN A 6 -2.792 -27.052 -5.595 1.00 0.00 O ATOM 113 CB GLN A 6 -0.363 -28.181 -6.451 1.00 0.00 C ATOM 114 CG GLN A 6 0.893 -27.575 -7.055 1.00 0.00 C ATOM 115 CD GLN A 6 0.726 -27.230 -8.522 1.00 0.00 C ATOM 116 OE1 GLN A 6 -0.393 -27.089 -9.016 1.00 0.00 O ATOM 117 NE2 GLN A 6 1.843 -27.092 -9.228 1.00 0.00 N ATOM 0 H GLN A 6 -0.711 -29.318 -3.553 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.082 -26.852 -4.774 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.303 -29.267 -6.524 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.226 -27.869 -7.040 1.00 0.00 H new ATOM 0 HG2 GLN A 6 1.160 -26.675 -6.502 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.721 -28.275 -6.942 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.750 -27.218 -8.778 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.794 -26.860 -10.220 1.00 0.00 H new ATOM 126 N LEU A 7 -2.565 -27.978 -3.560 1.00 0.00 N ATOM 127 CA LEU A 7 -3.973 -27.808 -3.223 1.00 0.00 C ATOM 128 C LEU A 7 -4.231 -26.399 -2.703 1.00 0.00 C ATOM 129 O LEU A 7 -5.028 -25.650 -3.268 1.00 0.00 O ATOM 130 CB LEU A 7 -4.400 -28.829 -2.167 1.00 0.00 C ATOM 131 CG LEU A 7 -4.779 -30.209 -2.706 1.00 0.00 C ATOM 132 CD1 LEU A 7 -5.357 -31.072 -1.596 1.00 0.00 C ATOM 133 CD2 LEU A 7 -5.768 -30.085 -3.855 1.00 0.00 C ATOM 0 H LEU A 7 -2.004 -28.417 -2.830 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.558 -27.967 -4.129 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.587 -28.948 -1.451 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.251 -28.425 -1.619 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.876 -30.689 -3.084 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.622 -32.051 -1.996 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.617 -31.192 -0.805 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.248 -30.593 -1.190 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.024 -31.078 -4.223 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.671 -29.584 -3.506 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.319 -29.504 -4.660 1.00 0.00 H new ATOM 145 N PHE A 8 -3.546 -26.044 -1.622 1.00 0.00 N ATOM 146 CA PHE A 8 -3.691 -24.725 -1.019 1.00 0.00 C ATOM 147 C PHE A 8 -2.333 -24.168 -0.605 1.00 0.00 C ATOM 148 O PHE A 8 -1.933 -24.276 0.554 1.00 0.00 O ATOM 149 CB PHE A 8 -4.619 -24.795 0.194 1.00 0.00 C ATOM 150 CG PHE A 8 -6.078 -24.761 -0.162 1.00 0.00 C ATOM 151 CD1 PHE A 8 -6.683 -25.852 -0.767 1.00 0.00 C ATOM 152 CD2 PHE A 8 -6.844 -23.638 0.107 1.00 0.00 C ATOM 153 CE1 PHE A 8 -8.025 -25.822 -1.096 1.00 0.00 C ATOM 154 CE2 PHE A 8 -8.187 -23.604 -0.221 1.00 0.00 C ATOM 155 CZ PHE A 8 -8.778 -24.697 -0.823 1.00 0.00 C ATOM 0 H PHE A 8 -2.883 -26.654 -1.144 1.00 0.00 H new ATOM 0 HA PHE A 8 -4.128 -24.057 -1.762 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.410 -25.710 0.748 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.397 -23.961 0.860 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -6.099 -26.735 -0.983 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.387 -22.780 0.578 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -8.485 -26.678 -1.567 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.773 -22.723 -0.006 1.00 0.00 H new ATOM 0 HZ PHE A 8 -9.827 -24.672 -1.080 1.00 0.00 H new ATOM 165 N ASP A 9 -1.627 -23.571 -1.562 1.00 0.00 N ATOM 166 CA ASP A 9 -0.309 -22.995 -1.299 1.00 0.00 C ATOM 167 C ASP A 9 0.110 -22.056 -2.431 1.00 0.00 C ATOM 168 O ASP A 9 0.262 -20.853 -2.219 1.00 0.00 O ATOM 169 CB ASP A 9 0.756 -24.091 -1.109 1.00 0.00 C ATOM 170 CG ASP A 9 0.201 -25.502 -1.213 1.00 0.00 C ATOM 171 OD1 ASP A 9 -0.337 -26.004 -0.203 1.00 0.00 O ATOM 172 OD2 ASP A 9 0.309 -26.105 -2.301 1.00 0.00 O ATOM 0 H ASP A 9 -1.944 -23.473 -2.526 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.384 -22.424 -0.374 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.537 -23.961 -1.858 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.225 -23.965 -0.133 1.00 0.00 H new ATOM 177 N PRO A 10 0.304 -22.587 -3.652 1.00 0.00 N ATOM 178 CA PRO A 10 0.706 -21.779 -4.808 1.00 0.00 C ATOM 179 C PRO A 10 -0.230 -20.597 -5.038 1.00 0.00 C ATOM 180 O PRO A 10 0.211 -19.451 -5.122 1.00 0.00 O ATOM 181 CB PRO A 10 0.637 -22.759 -5.990 1.00 0.00 C ATOM 182 CG PRO A 10 -0.120 -23.942 -5.484 1.00 0.00 C ATOM 183 CD PRO A 10 0.150 -24.004 -4.010 1.00 0.00 C ATOM 0 HA PRO A 10 1.694 -21.341 -4.669 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.134 -22.308 -6.845 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.635 -23.045 -6.322 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.187 -23.837 -5.681 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.207 -24.856 -5.980 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.671 -24.472 -3.467 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.049 -24.579 -3.786 1.00 0.00 H new ATOM 191 N ARG A 11 -1.525 -20.882 -5.136 1.00 0.00 N ATOM 192 CA ARG A 11 -2.522 -19.839 -5.354 1.00 0.00 C ATOM 193 C ARG A 11 -2.423 -18.761 -4.279 1.00 0.00 C ATOM 194 O ARG A 11 -2.252 -17.579 -4.583 1.00 0.00 O ATOM 195 CB ARG A 11 -3.928 -20.443 -5.359 1.00 0.00 C ATOM 196 CG ARG A 11 -5.027 -19.425 -5.617 1.00 0.00 C ATOM 197 CD ARG A 11 -6.379 -19.934 -5.143 1.00 0.00 C ATOM 198 NE ARG A 11 -6.577 -19.711 -3.713 1.00 0.00 N ATOM 199 CZ ARG A 11 -6.864 -18.526 -3.179 1.00 0.00 C ATOM 200 NH1 ARG A 11 -6.987 -17.455 -3.953 1.00 0.00 N ATOM 201 NH2 ARG A 11 -7.028 -18.412 -1.868 1.00 0.00 N ATOM 0 H ARG A 11 -1.908 -21.825 -5.068 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.328 -19.380 -6.323 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.978 -21.220 -6.122 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.110 -20.926 -4.399 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.788 -18.492 -5.106 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.074 -19.201 -6.683 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.171 -19.434 -5.701 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.461 -20.999 -5.359 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.490 -20.511 -3.086 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.862 -17.538 -4.962 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.207 -16.549 -3.539 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.934 -19.232 -1.269 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.248 -17.504 -1.459 1.00 0.00 H new ATOM 215 N GLN A 12 -2.526 -19.177 -3.021 1.00 0.00 N ATOM 216 CA GLN A 12 -2.444 -18.250 -1.899 1.00 0.00 C ATOM 217 C GLN A 12 -1.108 -17.514 -1.903 1.00 0.00 C ATOM 218 O GLN A 12 -1.018 -16.368 -1.460 1.00 0.00 O ATOM 219 CB GLN A 12 -2.621 -19.000 -0.578 1.00 0.00 C ATOM 220 CG GLN A 12 -4.066 -19.078 -0.111 1.00 0.00 C ATOM 221 CD GLN A 12 -4.245 -20.004 1.075 1.00 0.00 C ATOM 222 OE1 GLN A 12 -5.082 -20.907 1.052 1.00 0.00 O ATOM 223 NE2 GLN A 12 -3.458 -19.783 2.122 1.00 0.00 N ATOM 0 H GLN A 12 -2.667 -20.151 -2.753 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.245 -17.518 -2.003 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.229 -20.011 -0.688 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.025 -18.509 0.192 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.412 -18.080 0.157 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.692 -19.422 -0.934 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.778 -19.023 2.098 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.534 -20.373 2.950 1.00 0.00 H new ATOM 232 N ALA A 13 -0.073 -18.180 -2.404 1.00 0.00 N ATOM 233 CA ALA A 13 1.258 -17.589 -2.467 1.00 0.00 C ATOM 234 C ALA A 13 1.271 -16.373 -3.385 1.00 0.00 C ATOM 235 O ALA A 13 1.764 -15.307 -3.013 1.00 0.00 O ATOM 236 CB ALA A 13 2.272 -18.620 -2.936 1.00 0.00 C ATOM 0 H ALA A 13 -0.131 -19.129 -2.772 1.00 0.00 H new ATOM 0 HA ALA A 13 1.532 -17.259 -1.465 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.261 -18.164 -2.978 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.288 -19.458 -2.239 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.995 -18.978 -3.928 1.00 0.00 H new ATOM 242 N LEU A 14 0.718 -16.536 -4.584 1.00 0.00 N ATOM 243 CA LEU A 14 0.664 -15.450 -5.554 1.00 0.00 C ATOM 244 C LEU A 14 -0.240 -14.335 -5.048 1.00 0.00 C ATOM 245 O LEU A 14 0.038 -13.152 -5.254 1.00 0.00 O ATOM 246 CB LEU A 14 0.155 -15.970 -6.901 1.00 0.00 C ATOM 247 CG LEU A 14 1.181 -16.738 -7.745 1.00 0.00 C ATOM 248 CD1 LEU A 14 1.906 -15.793 -8.689 1.00 0.00 C ATOM 249 CD2 LEU A 14 2.177 -17.476 -6.859 1.00 0.00 C ATOM 0 H LEU A 14 0.302 -17.410 -4.906 1.00 0.00 H new ATOM 0 HA LEU A 14 1.670 -15.052 -5.688 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.700 -16.621 -6.719 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.207 -15.123 -7.484 1.00 0.00 H new ATOM 0 HG LEU A 14 0.644 -17.479 -8.338 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.630 -16.354 -9.280 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.184 -15.318 -9.354 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.424 -15.028 -8.111 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.892 -18.012 -7.483 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.708 -16.759 -6.233 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.645 -18.186 -6.226 1.00 0.00 H new ATOM 261 N VAL A 15 -1.311 -14.721 -4.364 1.00 0.00 N ATOM 262 CA VAL A 15 -2.241 -13.753 -3.806 1.00 0.00 C ATOM 263 C VAL A 15 -1.571 -12.971 -2.683 1.00 0.00 C ATOM 264 O VAL A 15 -1.917 -11.820 -2.421 1.00 0.00 O ATOM 265 CB VAL A 15 -3.512 -14.435 -3.263 1.00 0.00 C ATOM 266 CG1 VAL A 15 -4.526 -13.395 -2.809 1.00 0.00 C ATOM 267 CG2 VAL A 15 -4.116 -15.356 -4.312 1.00 0.00 C ATOM 0 H VAL A 15 -1.554 -15.695 -4.184 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.531 -13.076 -4.609 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.235 -15.039 -2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.416 -13.896 -2.429 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.090 -12.782 -2.020 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.799 -12.761 -3.652 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.012 -15.828 -3.909 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.378 -14.777 -5.198 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.392 -16.124 -4.582 1.00 0.00 H new ATOM 277 N GLY A 16 -0.596 -13.603 -2.035 1.00 0.00 N ATOM 278 CA GLY A 16 0.125 -12.952 -0.962 1.00 0.00 C ATOM 279 C GLY A 16 1.087 -11.913 -1.490 1.00 0.00 C ATOM 280 O GLY A 16 1.191 -10.816 -0.946 1.00 0.00 O ATOM 0 H GLY A 16 -0.294 -14.556 -2.237 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.583 -12.480 -0.280 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.673 -13.698 -0.386 1.00 0.00 H new ATOM 284 N LEU A 17 1.786 -12.262 -2.566 1.00 0.00 N ATOM 285 CA LEU A 17 2.738 -11.345 -3.186 1.00 0.00 C ATOM 286 C LEU A 17 2.017 -10.119 -3.727 1.00 0.00 C ATOM 287 O LEU A 17 2.279 -8.990 -3.313 1.00 0.00 O ATOM 288 CB LEU A 17 3.496 -12.025 -4.333 1.00 0.00 C ATOM 289 CG LEU A 17 3.615 -13.545 -4.247 1.00 0.00 C ATOM 290 CD1 LEU A 17 4.516 -14.067 -5.352 1.00 0.00 C ATOM 291 CD2 LEU A 17 4.136 -13.962 -2.881 1.00 0.00 C ATOM 0 H LEU A 17 1.712 -13.170 -3.026 1.00 0.00 H new ATOM 0 HA LEU A 17 3.452 -11.045 -2.419 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.001 -11.771 -5.270 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.500 -11.604 -4.379 1.00 0.00 H new ATOM 0 HG LEU A 17 2.625 -13.980 -4.379 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.591 -15.152 -5.278 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.096 -13.798 -6.321 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.508 -13.627 -5.251 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.214 -15.048 -2.838 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.119 -13.520 -2.716 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.449 -13.617 -2.109 1.00 0.00 H new ATOM 303 N ALA A 18 1.115 -10.362 -4.671 1.00 0.00 N ATOM 304 CA ALA A 18 0.349 -9.291 -5.301 1.00 0.00 C ATOM 305 C ALA A 18 -0.384 -8.434 -4.272 1.00 0.00 C ATOM 306 O ALA A 18 -0.368 -7.206 -4.352 1.00 0.00 O ATOM 307 CB ALA A 18 -0.639 -9.873 -6.301 1.00 0.00 C ATOM 0 H ALA A 18 0.895 -11.295 -5.019 1.00 0.00 H new ATOM 0 HA ALA A 18 1.054 -8.644 -5.824 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.205 -9.065 -6.765 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.097 -10.424 -7.069 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.324 -10.547 -5.786 1.00 0.00 H new ATOM 313 N THR A 19 -1.033 -9.082 -3.312 1.00 0.00 N ATOM 314 CA THR A 19 -1.772 -8.365 -2.278 1.00 0.00 C ATOM 315 C THR A 19 -0.827 -7.600 -1.353 1.00 0.00 C ATOM 316 O THR A 19 -1.095 -6.458 -0.987 1.00 0.00 O ATOM 317 CB THR A 19 -2.628 -9.338 -1.464 1.00 0.00 C ATOM 318 OG1 THR A 19 -3.566 -9.997 -2.296 1.00 0.00 O ATOM 319 CG2 THR A 19 -3.399 -8.671 -0.344 1.00 0.00 C ATOM 0 H THR A 19 -1.063 -10.098 -3.227 1.00 0.00 H new ATOM 0 HA THR A 19 -2.423 -7.644 -2.772 1.00 0.00 H new ATOM 0 HB THR A 19 -1.922 -10.043 -1.026 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.099 -10.641 -2.869 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.984 -9.419 0.191 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.701 -8.195 0.345 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.068 -7.918 -0.761 1.00 0.00 H new ATOM 327 N PHE A 20 0.271 -8.243 -0.975 1.00 0.00 N ATOM 328 CA PHE A 20 1.257 -7.635 -0.083 1.00 0.00 C ATOM 329 C PHE A 20 1.855 -6.368 -0.691 1.00 0.00 C ATOM 330 O PHE A 20 1.922 -5.329 -0.036 1.00 0.00 O ATOM 331 CB PHE A 20 2.371 -8.635 0.236 1.00 0.00 C ATOM 332 CG PHE A 20 3.412 -8.097 1.176 1.00 0.00 C ATOM 333 CD1 PHE A 20 4.404 -7.245 0.718 1.00 0.00 C ATOM 334 CD2 PHE A 20 3.398 -8.443 2.517 1.00 0.00 C ATOM 335 CE1 PHE A 20 5.363 -6.749 1.580 1.00 0.00 C ATOM 336 CE2 PHE A 20 4.354 -7.951 3.385 1.00 0.00 C ATOM 337 CZ PHE A 20 5.338 -7.102 2.916 1.00 0.00 C ATOM 0 H PHE A 20 0.504 -9.190 -1.273 1.00 0.00 H new ATOM 0 HA PHE A 20 0.744 -7.359 0.838 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.929 -9.531 0.671 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.854 -8.937 -0.693 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.428 -6.965 -0.325 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.630 -9.106 2.889 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.131 -6.086 1.210 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.332 -8.230 4.428 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.086 -6.715 3.592 1.00 0.00 H new ATOM 347 N LEU A 21 2.297 -6.458 -1.939 1.00 0.00 N ATOM 348 CA LEU A 21 2.890 -5.309 -2.614 1.00 0.00 C ATOM 349 C LEU A 21 1.854 -4.209 -2.825 1.00 0.00 C ATOM 350 O LEU A 21 2.087 -3.050 -2.487 1.00 0.00 O ATOM 351 CB LEU A 21 3.497 -5.726 -3.958 1.00 0.00 C ATOM 352 CG LEU A 21 2.555 -6.485 -4.893 1.00 0.00 C ATOM 353 CD1 LEU A 21 1.834 -5.522 -5.824 1.00 0.00 C ATOM 354 CD2 LEU A 21 3.324 -7.526 -5.693 1.00 0.00 C ATOM 0 H LEU A 21 2.257 -7.308 -2.502 1.00 0.00 H new ATOM 0 HA LEU A 21 3.684 -4.919 -1.978 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.849 -4.832 -4.472 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.371 -6.348 -3.766 1.00 0.00 H new ATOM 0 HG LEU A 21 1.809 -6.998 -4.286 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.168 -6.081 -6.481 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.251 -4.814 -5.235 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.565 -4.980 -6.424 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.638 -8.057 -6.353 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.092 -7.033 -6.288 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.793 -8.235 -5.011 1.00 0.00 H new ATOM 366 N PHE A 22 0.710 -4.583 -3.389 1.00 0.00 N ATOM 367 CA PHE A 22 -0.368 -3.632 -3.652 1.00 0.00 C ATOM 368 C PHE A 22 -0.788 -2.890 -2.383 1.00 0.00 C ATOM 369 O PHE A 22 -0.890 -1.660 -2.376 1.00 0.00 O ATOM 370 CB PHE A 22 -1.574 -4.354 -4.254 1.00 0.00 C ATOM 371 CG PHE A 22 -2.449 -3.467 -5.093 1.00 0.00 C ATOM 372 CD1 PHE A 22 -3.111 -2.390 -4.527 1.00 0.00 C ATOM 373 CD2 PHE A 22 -2.606 -3.710 -6.448 1.00 0.00 C ATOM 374 CE1 PHE A 22 -3.916 -1.571 -5.297 1.00 0.00 C ATOM 375 CE2 PHE A 22 -3.409 -2.894 -7.223 1.00 0.00 C ATOM 376 CZ PHE A 22 -4.065 -1.824 -6.646 1.00 0.00 C ATOM 0 H PHE A 22 0.504 -5.540 -3.674 1.00 0.00 H new ATOM 0 HA PHE A 22 0.008 -2.896 -4.363 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.222 -5.185 -4.865 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.171 -4.781 -3.448 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.997 -2.188 -3.472 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.096 -4.546 -6.904 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.427 -0.735 -4.844 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.523 -3.093 -8.278 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.694 -1.186 -7.249 1.00 0.00 H new ATOM 386 N VAL A 23 -1.042 -3.642 -1.315 1.00 0.00 N ATOM 387 CA VAL A 23 -1.466 -3.053 -0.055 1.00 0.00 C ATOM 388 C VAL A 23 -0.386 -2.146 0.527 1.00 0.00 C ATOM 389 O VAL A 23 -0.653 -0.999 0.876 1.00 0.00 O ATOM 390 CB VAL A 23 -1.839 -4.139 0.975 1.00 0.00 C ATOM 391 CG1 VAL A 23 -2.930 -5.044 0.425 1.00 0.00 C ATOM 392 CG2 VAL A 23 -0.624 -4.958 1.382 1.00 0.00 C ATOM 0 H VAL A 23 -0.961 -4.659 -1.300 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.350 -2.452 -0.268 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.217 -3.637 1.866 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.180 -5.804 1.165 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.816 -4.450 0.201 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.577 -5.527 -0.486 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.922 -5.714 2.109 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.203 -5.445 0.503 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.124 -4.302 1.827 1.00 0.00 H new ATOM 402 N LEU A 24 0.834 -2.657 0.619 1.00 0.00 N ATOM 403 CA LEU A 24 1.941 -1.875 1.148 1.00 0.00 C ATOM 404 C LEU A 24 2.150 -0.620 0.304 1.00 0.00 C ATOM 405 O LEU A 24 2.512 0.438 0.820 1.00 0.00 O ATOM 406 CB LEU A 24 3.215 -2.727 1.183 1.00 0.00 C ATOM 407 CG LEU A 24 4.520 -1.981 0.896 1.00 0.00 C ATOM 408 CD1 LEU A 24 5.697 -2.714 1.517 1.00 0.00 C ATOM 409 CD2 LEU A 24 4.717 -1.820 -0.604 1.00 0.00 C ATOM 0 H LEU A 24 1.081 -3.605 0.335 1.00 0.00 H new ATOM 0 HA LEU A 24 1.705 -1.566 2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.292 -3.192 2.166 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.111 -3.533 0.456 1.00 0.00 H new ATOM 0 HG LEU A 24 4.461 -0.989 1.343 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.618 -2.171 1.304 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.556 -2.780 2.596 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.763 -3.718 1.097 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.649 -1.288 -0.793 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.759 -2.803 -1.073 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.884 -1.254 -1.022 1.00 0.00 H new ATOM 421 N ALA A 25 1.915 -0.751 -0.997 1.00 0.00 N ATOM 422 CA ALA A 25 2.072 0.365 -1.920 1.00 0.00 C ATOM 423 C ALA A 25 1.112 1.498 -1.574 1.00 0.00 C ATOM 424 O ALA A 25 1.527 2.646 -1.402 1.00 0.00 O ATOM 425 CB ALA A 25 1.850 -0.099 -3.351 1.00 0.00 C ATOM 0 H ALA A 25 1.615 -1.621 -1.436 1.00 0.00 H new ATOM 0 HA ALA A 25 3.090 0.743 -1.827 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.970 0.745 -4.030 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.577 -0.872 -3.600 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.843 -0.504 -3.450 1.00 0.00 H new ATOM 431 N LEU A 26 -0.174 1.172 -1.476 1.00 0.00 N ATOM 432 CA LEU A 26 -1.183 2.172 -1.152 1.00 0.00 C ATOM 433 C LEU A 26 -0.941 2.757 0.239 1.00 0.00 C ATOM 434 O LEU A 26 -1.203 3.935 0.477 1.00 0.00 O ATOM 435 CB LEU A 26 -2.592 1.574 -1.252 1.00 0.00 C ATOM 436 CG LEU A 26 -3.064 0.784 -0.029 1.00 0.00 C ATOM 437 CD1 LEU A 26 -3.842 1.683 0.919 1.00 0.00 C ATOM 438 CD2 LEU A 26 -3.912 -0.404 -0.456 1.00 0.00 C ATOM 0 H LEU A 26 -0.539 0.230 -1.615 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.104 2.981 -1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.299 2.384 -1.434 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.628 0.918 -2.122 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.187 0.408 0.497 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.170 1.104 1.783 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.203 2.501 1.252 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.712 2.089 0.403 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.239 -0.954 0.427 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.784 -0.050 -1.006 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.322 -1.061 -1.095 1.00 0.00 H new ATOM 450 N LEU A 27 -0.433 1.933 1.153 1.00 0.00 N ATOM 451 CA LEU A 27 -0.151 2.384 2.509 1.00 0.00 C ATOM 452 C LEU A 27 0.910 3.481 2.503 1.00 0.00 C ATOM 453 O LEU A 27 0.743 4.524 3.136 1.00 0.00 O ATOM 454 CB LEU A 27 0.317 1.212 3.377 1.00 0.00 C ATOM 455 CG LEU A 27 -0.783 0.523 4.187 1.00 0.00 C ATOM 456 CD1 LEU A 27 -1.605 1.546 4.955 1.00 0.00 C ATOM 457 CD2 LEU A 27 -1.672 -0.312 3.280 1.00 0.00 C ATOM 0 H LEU A 27 -0.210 0.953 0.978 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.071 2.790 2.929 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.791 0.471 2.734 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.081 1.573 4.065 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.311 -0.144 4.909 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.382 1.035 5.524 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.957 2.095 5.638 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.067 2.242 4.254 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.448 -0.794 3.875 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.135 0.331 2.532 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.071 -1.073 2.782 1.00 0.00 H new ATOM 468 N ILE A 28 2.000 3.236 1.784 1.00 0.00 N ATOM 469 CA ILE A 28 3.089 4.201 1.694 1.00 0.00 C ATOM 470 C ILE A 28 2.628 5.490 1.023 1.00 0.00 C ATOM 471 O ILE A 28 2.783 6.579 1.577 1.00 0.00 O ATOM 472 CB ILE A 28 4.289 3.628 0.913 1.00 0.00 C ATOM 473 CG1 ILE A 28 4.714 2.282 1.504 1.00 0.00 C ATOM 474 CG2 ILE A 28 5.453 4.608 0.929 1.00 0.00 C ATOM 475 CD1 ILE A 28 5.273 1.322 0.476 1.00 0.00 C ATOM 0 H ILE A 28 2.153 2.377 1.255 1.00 0.00 H new ATOM 0 HA ILE A 28 3.402 4.418 2.715 1.00 0.00 H new ATOM 0 HB ILE A 28 3.986 3.472 -0.122 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.465 2.453 2.276 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.855 1.821 1.992 1.00 0.00 H new ATOM 0 HG21 ILE A 28 6.291 4.187 0.373 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.145 5.546 0.467 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.758 4.794 1.959 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.554 0.389 0.964 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.517 1.121 -0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.151 1.764 0.005 1.00 0.00 H new ATOM 487 N HIS A 29 2.060 5.362 -0.172 1.00 0.00 N ATOM 488 CA HIS A 29 1.578 6.522 -0.916 1.00 0.00 C ATOM 489 C HIS A 29 0.525 7.280 -0.115 1.00 0.00 C ATOM 490 O HIS A 29 0.500 8.505 -0.106 1.00 0.00 O ATOM 491 CB HIS A 29 0.996 6.085 -2.261 1.00 0.00 C ATOM 492 CG HIS A 29 1.274 7.046 -3.374 1.00 0.00 C ATOM 493 ND1 HIS A 29 2.469 7.723 -3.504 1.00 0.00 N ATOM 494 CD2 HIS A 29 0.504 7.444 -4.416 1.00 0.00 C ATOM 495 CE1 HIS A 29 2.422 8.495 -4.576 1.00 0.00 C ATOM 496 NE2 HIS A 29 1.241 8.344 -5.146 1.00 0.00 N ATOM 0 H HIS A 29 1.922 4.469 -0.646 1.00 0.00 H new ATOM 0 HA HIS A 29 2.423 7.187 -1.093 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.404 5.109 -2.524 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.082 5.963 -2.158 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.502 7.115 -4.632 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.215 9.140 -4.926 1.00 0.00 H new ATOM 0 HE2 HIS A 29 0.927 8.819 -5.992 1.00 0.00 H new ATOM 505 N PHE A 30 -0.342 6.537 0.553 1.00 0.00 N ATOM 506 CA PHE A 30 -1.407 7.121 1.359 1.00 0.00 C ATOM 507 C PHE A 30 -0.847 7.903 2.544 1.00 0.00 C ATOM 508 O PHE A 30 -1.303 9.007 2.835 1.00 0.00 O ATOM 509 CB PHE A 30 -2.351 6.026 1.860 1.00 0.00 C ATOM 510 CG PHE A 30 -3.521 6.554 2.640 1.00 0.00 C ATOM 511 CD1 PHE A 30 -3.363 6.975 3.950 1.00 0.00 C ATOM 512 CD2 PHE A 30 -4.779 6.628 2.063 1.00 0.00 C ATOM 513 CE1 PHE A 30 -4.438 7.460 4.672 1.00 0.00 C ATOM 514 CE2 PHE A 30 -5.857 7.113 2.779 1.00 0.00 C ATOM 515 CZ PHE A 30 -5.686 7.529 4.085 1.00 0.00 C ATOM 0 H PHE A 30 -0.330 5.517 0.554 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.959 7.815 0.726 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.720 5.457 1.007 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.790 5.332 2.486 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.389 6.924 4.413 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.918 6.303 1.043 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.302 7.784 5.693 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.832 7.167 2.318 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.527 7.908 4.646 1.00 0.00 H new ATOM 525 N ILE A 31 0.136 7.327 3.231 1.00 0.00 N ATOM 526 CA ILE A 31 0.734 7.986 4.384 1.00 0.00 C ATOM 527 C ILE A 31 1.535 9.220 3.965 1.00 0.00 C ATOM 528 O ILE A 31 1.386 10.291 4.552 1.00 0.00 O ATOM 529 CB ILE A 31 1.625 7.015 5.200 1.00 0.00 C ATOM 530 CG1 ILE A 31 1.454 7.274 6.697 1.00 0.00 C ATOM 531 CG2 ILE A 31 3.092 7.134 4.804 1.00 0.00 C ATOM 532 CD1 ILE A 31 0.077 6.926 7.217 1.00 0.00 C ATOM 0 H ILE A 31 0.531 6.413 3.010 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.085 8.310 5.026 1.00 0.00 H new ATOM 0 HB ILE A 31 1.304 5.998 4.975 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.197 6.695 7.245 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.655 8.326 6.901 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.686 6.439 5.397 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.204 6.897 3.746 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.437 8.152 4.986 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.028 7.135 8.286 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.671 7.524 6.696 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.120 5.868 7.045 1.00 0.00 H new ATOM 544 N LEU A 32 2.381 9.068 2.950 1.00 0.00 N ATOM 545 CA LEU A 32 3.189 10.181 2.469 1.00 0.00 C ATOM 546 C LEU A 32 2.296 11.258 1.872 1.00 0.00 C ATOM 547 O LEU A 32 2.424 12.435 2.199 1.00 0.00 O ATOM 548 CB LEU A 32 4.218 9.706 1.437 1.00 0.00 C ATOM 549 CG LEU A 32 3.642 9.018 0.199 1.00 0.00 C ATOM 550 CD1 LEU A 32 3.319 10.041 -0.880 1.00 0.00 C ATOM 551 CD2 LEU A 32 4.618 7.977 -0.330 1.00 0.00 C ATOM 0 H LEU A 32 2.523 8.191 2.449 1.00 0.00 H new ATOM 0 HA LEU A 32 3.731 10.602 3.316 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.805 10.566 1.113 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.906 9.017 1.927 1.00 0.00 H new ATOM 0 HG LEU A 32 2.717 8.515 0.482 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.910 9.532 -1.753 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.587 10.753 -0.499 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.228 10.572 -1.162 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.194 7.496 -1.211 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.557 8.461 -0.597 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.803 7.227 0.439 1.00 0.00 H new ATOM 563 N LEU A 33 1.383 10.842 1.004 1.00 0.00 N ATOM 564 CA LEU A 33 0.451 11.764 0.368 1.00 0.00 C ATOM 565 C LEU A 33 -0.417 12.447 1.422 1.00 0.00 C ATOM 566 O LEU A 33 -0.675 13.649 1.349 1.00 0.00 O ATOM 567 CB LEU A 33 -0.414 11.018 -0.665 1.00 0.00 C ATOM 568 CG LEU A 33 -1.721 10.408 -0.145 1.00 0.00 C ATOM 569 CD1 LEU A 33 -2.789 11.480 0.026 1.00 0.00 C ATOM 570 CD2 LEU A 33 -2.207 9.322 -1.094 1.00 0.00 C ATOM 0 H LEU A 33 1.268 9.868 0.723 1.00 0.00 H new ATOM 0 HA LEU A 33 1.016 12.535 -0.157 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.657 11.710 -1.471 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.186 10.219 -1.101 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.528 9.962 0.831 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.707 11.023 0.396 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.443 12.228 0.739 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.983 11.957 -0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.136 8.896 -0.714 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.381 9.752 -2.080 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.452 8.539 -1.168 1.00 0.00 H new ATOM 582 N SER A 34 -0.863 11.669 2.404 1.00 0.00 N ATOM 583 CA SER A 34 -1.697 12.190 3.481 1.00 0.00 C ATOM 584 C SER A 34 -0.949 13.240 4.298 1.00 0.00 C ATOM 585 O SER A 34 -1.385 14.386 4.402 1.00 0.00 O ATOM 586 CB SER A 34 -2.157 11.054 4.395 1.00 0.00 C ATOM 587 OG SER A 34 -2.902 11.551 5.493 1.00 0.00 O ATOM 0 H SER A 34 -0.660 10.672 2.476 1.00 0.00 H new ATOM 0 HA SER A 34 -2.569 12.662 3.029 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.766 10.351 3.827 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.290 10.503 4.760 1.00 0.00 H new ATOM 0 HG SER A 34 -3.185 10.804 6.061 1.00 0.00 H new ATOM 593 N THR A 35 0.175 12.836 4.886 1.00 0.00 N ATOM 594 CA THR A 35 0.979 13.739 5.707 1.00 0.00 C ATOM 595 C THR A 35 1.454 14.949 4.907 1.00 0.00 C ATOM 596 O THR A 35 1.335 16.089 5.359 1.00 0.00 O ATOM 597 CB THR A 35 2.182 12.994 6.285 1.00 0.00 C ATOM 598 OG1 THR A 35 1.785 11.757 6.848 1.00 0.00 O ATOM 599 CG2 THR A 35 2.909 13.775 7.359 1.00 0.00 C ATOM 0 H THR A 35 0.549 11.890 4.809 1.00 0.00 H new ATOM 0 HA THR A 35 0.349 14.098 6.521 1.00 0.00 H new ATOM 0 HB THR A 35 2.859 12.844 5.444 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.694 11.088 6.137 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.752 13.190 7.727 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.273 14.714 6.942 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.226 13.984 8.182 1.00 0.00 H new ATOM 607 N GLU A 36 1.999 14.695 3.722 1.00 0.00 N ATOM 608 CA GLU A 36 2.500 15.764 2.866 1.00 0.00 C ATOM 609 C GLU A 36 1.375 16.712 2.460 1.00 0.00 C ATOM 610 O GLU A 36 1.539 17.931 2.486 1.00 0.00 O ATOM 611 CB GLU A 36 3.187 15.180 1.625 1.00 0.00 C ATOM 612 CG GLU A 36 2.229 14.603 0.593 1.00 0.00 C ATOM 613 CD GLU A 36 1.643 15.664 -0.319 1.00 0.00 C ATOM 614 OE1 GLU A 36 2.238 16.758 -0.415 1.00 0.00 O ATOM 615 OE2 GLU A 36 0.590 15.399 -0.935 1.00 0.00 O ATOM 0 H GLU A 36 2.105 13.758 3.333 1.00 0.00 H new ATOM 0 HA GLU A 36 3.235 16.336 3.433 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.784 15.961 1.153 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.877 14.398 1.940 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.754 13.861 -0.009 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.420 14.083 1.105 1.00 0.00 H new ATOM 622 N ARG A 37 0.230 16.145 2.096 1.00 0.00 N ATOM 623 CA ARG A 37 -0.922 16.943 1.694 1.00 0.00 C ATOM 624 C ARG A 37 -1.456 17.742 2.877 1.00 0.00 C ATOM 625 O ARG A 37 -1.893 18.884 2.727 1.00 0.00 O ATOM 626 CB ARG A 37 -2.023 16.043 1.130 1.00 0.00 C ATOM 627 CG ARG A 37 -3.265 16.802 0.691 1.00 0.00 C ATOM 628 CD ARG A 37 -2.936 17.857 -0.352 1.00 0.00 C ATOM 629 NE ARG A 37 -3.966 17.948 -1.383 1.00 0.00 N ATOM 630 CZ ARG A 37 -4.116 18.994 -2.192 1.00 0.00 C ATOM 631 NH1 ARG A 37 -3.306 20.040 -2.093 1.00 0.00 N ATOM 632 NH2 ARG A 37 -5.080 18.994 -3.105 1.00 0.00 N ATOM 0 H ARG A 37 0.075 15.137 2.071 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.604 17.638 0.917 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.627 15.488 0.279 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.304 15.310 1.886 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.995 16.102 0.284 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.727 17.277 1.557 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.824 18.826 0.135 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.978 17.621 -0.816 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.609 17.163 -1.489 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.563 20.045 -1.394 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.426 20.839 -2.716 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.705 18.192 -3.186 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.195 19.796 -3.725 1.00 0.00 H new ATOM 646 N PHE A 38 -1.413 17.131 4.056 1.00 0.00 N ATOM 647 CA PHE A 38 -1.887 17.778 5.273 1.00 0.00 C ATOM 648 C PHE A 38 -1.074 19.033 5.568 1.00 0.00 C ATOM 649 O PHE A 38 -1.598 20.145 5.522 1.00 0.00 O ATOM 650 CB PHE A 38 -1.802 16.811 6.455 1.00 0.00 C ATOM 651 CG PHE A 38 -2.739 17.154 7.578 1.00 0.00 C ATOM 652 CD1 PHE A 38 -4.107 16.985 7.434 1.00 0.00 C ATOM 653 CD2 PHE A 38 -2.252 17.646 8.778 1.00 0.00 C ATOM 654 CE1 PHE A 38 -4.971 17.298 8.467 1.00 0.00 C ATOM 655 CE2 PHE A 38 -3.110 17.962 9.814 1.00 0.00 C ATOM 656 CZ PHE A 38 -4.472 17.788 9.657 1.00 0.00 C ATOM 0 H PHE A 38 -1.054 16.186 4.194 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.928 18.066 5.123 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -2.021 15.802 6.105 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.780 16.802 6.835 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.503 16.604 6.504 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.188 17.784 8.905 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.035 17.159 8.343 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.717 18.344 10.745 1.00 0.00 H new ATOM 0 HZ PHE A 38 -5.145 18.035 10.465 1.00 0.00 H new ATOM 666 N ASN A 39 0.209 18.847 5.867 1.00 0.00 N ATOM 667 CA ASN A 39 1.097 19.965 6.171 1.00 0.00 C ATOM 668 C ASN A 39 1.139 20.966 5.015 1.00 0.00 C ATOM 669 O ASN A 39 1.464 22.142 5.204 1.00 0.00 O ATOM 670 CB ASN A 39 2.509 19.453 6.461 1.00 0.00 C ATOM 671 CG ASN A 39 2.627 18.834 7.841 1.00 0.00 C ATOM 672 OD1 ASN A 39 2.597 19.533 8.852 1.00 0.00 O ATOM 673 ND2 ASN A 39 2.761 17.513 7.886 1.00 0.00 N ATOM 0 H ASN A 39 0.657 17.932 5.905 1.00 0.00 H new ATOM 0 HA ASN A 39 0.707 20.473 7.053 1.00 0.00 H new ATOM 0 HB2 ASN A 39 2.786 18.714 5.709 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.217 20.277 6.374 1.00 0.00 H new ATOM 0 HD21 ASN A 39 2.844 17.039 8.785 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.781 16.973 7.021 1.00 0.00 H new ATOM 680 N TRP A 40 0.788 20.492 3.824 1.00 0.00 N ATOM 681 CA TRP A 40 0.766 21.331 2.631 1.00 0.00 C ATOM 682 C TRP A 40 -0.334 22.362 2.768 1.00 0.00 C ATOM 683 O TRP A 40 -0.073 23.546 2.982 1.00 0.00 O ATOM 684 CB TRP A 40 0.548 20.484 1.375 1.00 0.00 C ATOM 685 CG TRP A 40 0.492 21.289 0.110 1.00 0.00 C ATOM 686 CD1 TRP A 40 0.728 22.628 -0.023 1.00 0.00 C ATOM 687 CD2 TRP A 40 0.178 20.805 -1.201 1.00 0.00 C ATOM 688 NE1 TRP A 40 0.580 23.005 -1.336 1.00 0.00 N ATOM 689 CE2 TRP A 40 0.243 21.904 -2.079 1.00 0.00 C ATOM 690 CE3 TRP A 40 -0.150 19.549 -1.717 1.00 0.00 C ATOM 691 CZ2 TRP A 40 -0.008 21.782 -3.443 1.00 0.00 C ATOM 692 CZ3 TRP A 40 -0.399 19.430 -3.072 1.00 0.00 C ATOM 693 CH2 TRP A 40 -0.327 20.541 -3.921 1.00 0.00 C ATOM 0 H TRP A 40 0.513 19.524 3.659 1.00 0.00 H new ATOM 0 HA TRP A 40 1.727 21.835 2.532 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.353 19.753 1.295 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -0.381 19.924 1.481 1.00 0.00 H new ATOM 0 HD1 TRP A 40 0.992 23.293 0.786 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.701 23.951 -1.699 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.208 18.687 -1.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 0.047 22.637 -4.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -0.653 18.464 -3.482 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.527 20.415 -4.975 1.00 0.00 H new ATOM 704 N LEU A 41 -1.572 21.892 2.690 1.00 0.00 N ATOM 705 CA LEU A 41 -2.716 22.766 2.855 1.00 0.00 C ATOM 706 C LEU A 41 -2.719 23.318 4.276 1.00 0.00 C ATOM 707 O LEU A 41 -3.420 24.284 4.578 1.00 0.00 O ATOM 708 CB LEU A 41 -4.016 22.010 2.575 1.00 0.00 C ATOM 709 CG LEU A 41 -4.322 20.867 3.544 1.00 0.00 C ATOM 710 CD1 LEU A 41 -4.987 21.398 4.805 1.00 0.00 C ATOM 711 CD2 LEU A 41 -5.204 19.823 2.875 1.00 0.00 C ATOM 0 H LEU A 41 -1.805 20.915 2.514 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.646 23.589 2.144 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.843 22.719 2.601 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.973 21.607 1.563 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.381 20.394 3.826 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.197 20.570 5.482 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.322 22.108 5.296 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.920 21.897 4.542 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.412 19.017 3.579 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.142 20.284 2.564 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.691 19.419 2.002 1.00 0.00 H new ATOM 723 N GLU A 42 -1.920 22.694 5.148 1.00 0.00 N ATOM 724 CA GLU A 42 -1.823 23.121 6.530 1.00 0.00 C ATOM 725 C GLU A 42 -1.255 24.532 6.614 1.00 0.00 C ATOM 726 O GLU A 42 -1.948 25.470 7.007 1.00 0.00 O ATOM 727 CB GLU A 42 -0.940 22.170 7.339 1.00 0.00 C ATOM 728 CG GLU A 42 -0.805 22.560 8.802 1.00 0.00 C ATOM 729 CD GLU A 42 0.615 22.422 9.314 1.00 0.00 C ATOM 730 OE1 GLU A 42 1.493 23.173 8.841 1.00 0.00 O ATOM 731 OE2 GLU A 42 0.849 21.561 10.189 1.00 0.00 O ATOM 0 H GLU A 42 -1.335 21.893 4.912 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.829 23.110 6.950 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.353 21.163 7.277 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.052 22.136 6.888 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.135 23.591 8.931 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.466 21.936 9.403 1.00 0.00 H new ATOM 738 N GLY A 43 0.015 24.670 6.240 1.00 0.00 N ATOM 739 CA GLY A 43 0.659 25.970 6.278 1.00 0.00 C ATOM 740 C GLY A 43 1.987 25.982 5.548 1.00 0.00 C ATOM 741 O GLY A 43 2.128 26.643 4.522 1.00 0.00 O ATOM 0 H GLY A 43 0.607 23.907 5.912 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.003 26.713 5.833 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.816 26.264 7.316 1.00 0.00 H new ATOM 745 N ALA A 44 2.957 25.242 6.082 1.00 0.00 N ATOM 746 CA ALA A 44 4.296 25.150 5.494 1.00 0.00 C ATOM 747 C ALA A 44 4.797 26.496 4.960 1.00 0.00 C ATOM 748 O ALA A 44 5.489 27.231 5.665 1.00 0.00 O ATOM 749 CB ALA A 44 4.311 24.101 4.392 1.00 0.00 C ATOM 0 H ALA A 44 2.840 24.690 6.932 1.00 0.00 H new ATOM 0 HA ALA A 44 4.979 24.852 6.289 1.00 0.00 H new ATOM 0 HB1 ALA A 44 5.310 24.040 3.961 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.036 23.132 4.808 1.00 0.00 H new ATOM 0 HB3 ALA A 44 3.598 24.378 3.616 1.00 0.00 H new ATOM 755 N SER A 45 4.457 26.812 3.712 1.00 0.00 N ATOM 756 CA SER A 45 4.889 28.063 3.094 1.00 0.00 C ATOM 757 C SER A 45 4.174 29.264 3.708 1.00 0.00 C ATOM 758 O SER A 45 4.714 30.370 3.734 1.00 0.00 O ATOM 759 CB SER A 45 4.635 28.023 1.587 1.00 0.00 C ATOM 760 OG SER A 45 3.314 27.599 1.302 1.00 0.00 O ATOM 0 H SER A 45 3.885 26.220 3.110 1.00 0.00 H new ATOM 0 HA SER A 45 5.958 28.173 3.278 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.802 29.012 1.161 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.347 27.347 1.113 1.00 0.00 H new ATOM 0 HG SER A 45 3.177 27.584 0.332 1.00 0.00 H new ATOM 765 N THR A 46 2.960 29.044 4.198 1.00 0.00 N ATOM 766 CA THR A 46 2.176 30.113 4.808 1.00 0.00 C ATOM 767 C THR A 46 2.500 30.259 6.294 1.00 0.00 C ATOM 768 O THR A 46 2.138 31.257 6.919 1.00 0.00 O ATOM 769 CB THR A 46 0.681 29.843 4.627 1.00 0.00 C ATOM 770 OG1 THR A 46 0.231 28.882 5.566 1.00 0.00 O ATOM 771 CG2 THR A 46 0.325 29.339 3.245 1.00 0.00 C ATOM 0 H THR A 46 2.496 28.136 4.185 1.00 0.00 H new ATOM 0 HA THR A 46 2.437 31.046 4.308 1.00 0.00 H new ATOM 0 HB THR A 46 0.192 30.805 4.779 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.727 28.722 5.437 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.750 29.168 3.186 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.616 30.081 2.501 1.00 0.00 H new ATOM 0 HG23 THR A 46 0.852 28.405 3.051 1.00 0.00 H new ATOM 779 N LYS A 47 3.182 29.265 6.856 1.00 0.00 N ATOM 780 CA LYS A 47 3.548 29.294 8.268 1.00 0.00 C ATOM 781 C LYS A 47 4.739 30.223 8.500 1.00 0.00 C ATOM 782 O LYS A 47 5.652 30.290 7.678 1.00 0.00 O ATOM 783 CB LYS A 47 3.883 27.883 8.757 1.00 0.00 C ATOM 784 CG LYS A 47 4.265 27.823 10.227 1.00 0.00 C ATOM 785 CD LYS A 47 4.956 26.513 10.569 1.00 0.00 C ATOM 786 CE LYS A 47 6.056 26.716 11.598 1.00 0.00 C ATOM 787 NZ LYS A 47 7.207 25.800 11.370 1.00 0.00 N ATOM 0 H LYS A 47 3.492 28.431 6.356 1.00 0.00 H new ATOM 0 HA LYS A 47 2.697 29.674 8.833 1.00 0.00 H new ATOM 0 HB2 LYS A 47 3.023 27.235 8.587 1.00 0.00 H new ATOM 0 HB3 LYS A 47 4.704 27.486 8.160 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.924 28.657 10.467 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.372 27.936 10.841 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.223 25.803 10.953 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.379 26.076 9.664 1.00 0.00 H new ATOM 0 HE2 LYS A 47 6.402 27.749 11.561 1.00 0.00 H new ATOM 0 HE3 LYS A 47 5.653 26.551 12.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 7.935 25.971 12.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 6.883 24.814 11.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 7.608 25.975 10.427 1.00 0.00 H new ATOM 801 N PRO A 48 4.746 30.957 9.627 1.00 0.00 N ATOM 802 CA PRO A 48 5.833 31.884 9.958 1.00 0.00 C ATOM 803 C PRO A 48 7.204 31.218 9.895 1.00 0.00 C ATOM 804 O PRO A 48 7.426 30.172 10.506 1.00 0.00 O ATOM 805 CB PRO A 48 5.515 32.314 11.392 1.00 0.00 C ATOM 806 CG PRO A 48 4.043 32.128 11.524 1.00 0.00 C ATOM 807 CD PRO A 48 3.697 30.943 10.665 1.00 0.00 C ATOM 0 HA PRO A 48 5.886 32.713 9.253 1.00 0.00 H new ATOM 0 HB2 PRO A 48 6.058 31.707 12.117 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.801 33.351 11.567 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.763 31.952 12.563 1.00 0.00 H new ATOM 0 HG3 PRO A 48 3.506 33.018 11.196 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.709 30.015 11.236 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.701 31.037 10.232 1.00 0.00 H new ATOM 815 N VAL A 49 8.121 31.835 9.157 1.00 0.00 N ATOM 816 CA VAL A 49 9.474 31.307 9.014 1.00 0.00 C ATOM 817 C VAL A 49 10.499 32.435 8.981 1.00 0.00 C ATOM 818 O VAL A 49 11.506 32.392 9.687 1.00 0.00 O ATOM 819 CB VAL A 49 9.620 30.465 7.731 1.00 0.00 C ATOM 820 CG1 VAL A 49 10.972 29.767 7.703 1.00 0.00 C ATOM 821 CG2 VAL A 49 8.487 29.456 7.618 1.00 0.00 C ATOM 0 H VAL A 49 7.952 32.702 8.648 1.00 0.00 H new ATOM 0 HA VAL A 49 9.657 30.671 9.880 1.00 0.00 H new ATOM 0 HB VAL A 49 9.563 31.134 6.872 1.00 0.00 H new ATOM 0 HG11 VAL A 49 11.058 29.177 6.790 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.767 30.512 7.730 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.061 29.111 8.569 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.609 28.872 6.706 1.00 0.00 H new ATOM 0 HG22 VAL A 49 8.506 28.790 8.480 1.00 0.00 H new ATOM 0 HG23 VAL A 49 7.533 29.982 7.587 1.00 0.00 H new ATOM 831 N GLN A 50 10.234 33.444 8.157 1.00 0.00 N ATOM 832 CA GLN A 50 11.133 34.586 8.031 1.00 0.00 C ATOM 833 C GLN A 50 10.435 35.754 7.342 1.00 0.00 C ATOM 834 O GLN A 50 10.556 35.934 6.131 1.00 0.00 O ATOM 835 CB GLN A 50 12.386 34.191 7.248 1.00 0.00 C ATOM 836 CG GLN A 50 12.086 33.535 5.910 1.00 0.00 C ATOM 837 CD GLN A 50 12.978 34.046 4.796 1.00 0.00 C ATOM 838 OE1 GLN A 50 14.159 33.706 4.726 1.00 0.00 O ATOM 839 NE2 GLN A 50 12.417 34.868 3.918 1.00 0.00 N ATOM 0 H GLN A 50 9.404 33.494 7.566 1.00 0.00 H new ATOM 0 HA GLN A 50 11.424 34.900 9.033 1.00 0.00 H new ATOM 0 HB2 GLN A 50 12.994 35.080 7.079 1.00 0.00 H new ATOM 0 HB3 GLN A 50 12.982 33.507 7.853 1.00 0.00 H new ATOM 0 HG2 GLN A 50 12.209 32.456 6.003 1.00 0.00 H new ATOM 0 HG3 GLN A 50 11.044 33.715 5.647 1.00 0.00 H new ATOM 0 HE21 GLN A 50 11.434 35.123 4.014 1.00 0.00 H new ATOM 0 HE22 GLN A 50 12.969 35.244 3.147 1.00 0.00 H new ATOM 848 N THR A 51 9.703 36.543 8.123 1.00 0.00 N ATOM 849 CA THR A 51 8.982 37.697 7.591 1.00 0.00 C ATOM 850 C THR A 51 8.105 37.299 6.408 1.00 0.00 C ATOM 851 O THR A 51 8.523 37.391 5.254 1.00 0.00 O ATOM 852 CB THR A 51 9.966 38.789 7.167 1.00 0.00 C ATOM 853 OG1 THR A 51 10.665 38.409 5.995 1.00 0.00 O ATOM 854 CG2 THR A 51 10.995 39.112 8.230 1.00 0.00 C ATOM 0 H THR A 51 9.593 36.405 9.128 1.00 0.00 H new ATOM 0 HA THR A 51 8.338 38.083 8.381 1.00 0.00 H new ATOM 0 HB THR A 51 9.355 39.675 6.992 1.00 0.00 H new ATOM 0 HG1 THR A 51 10.263 37.597 5.623 1.00 0.00 H new ATOM 0 HG21 THR A 51 11.662 39.894 7.866 1.00 0.00 H new ATOM 0 HG22 THR A 51 10.490 39.457 9.132 1.00 0.00 H new ATOM 0 HG23 THR A 51 11.575 38.218 8.458 1.00 0.00 H new ATOM 862 N SER A 52 6.888 36.856 6.704 1.00 0.00 N ATOM 863 CA SER A 52 5.950 36.443 5.664 1.00 0.00 C ATOM 864 C SER A 52 4.511 36.697 6.098 1.00 0.00 C ATOM 865 O SER A 52 4.315 37.321 7.162 1.00 0.00 O ATOM 866 CB SER A 52 6.144 34.962 5.334 1.00 0.00 C ATOM 867 OG SER A 52 5.096 34.483 4.507 1.00 0.00 O ATOM 868 OXT SER A 52 3.591 36.270 5.370 1.00 0.00 O ATOM 0 H SER A 52 6.527 36.773 7.654 1.00 0.00 H new ATOM 0 HA SER A 52 6.150 37.036 4.771 1.00 0.00 H new ATOM 0 HB2 SER A 52 7.101 34.820 4.832 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.178 34.382 6.256 1.00 0.00 H new ATOM 0 HG SER A 52 4.418 35.182 4.400 1.00 0.00 H new TER 874 SER A 52