USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 480 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 47 CYS SG : rot 180:sc= -0.515 USER MOD Set 1.2: A 51 ASN : amide:sc= -0.0692 K(o=-0.43,f=-2.7!) USER MOD Set 1.3: A 54 ASN : amide:sc= 0.151 K(o=-0.43,f=-4.8!) USER MOD Set 2.1: A 15 TYR OH : rot 120:sc= -0.0163 USER MOD Set 2.2: A 35 HIS : no HD1:sc= -0.588 X(o=-0.6,f=-0.81) USER MOD Set 3.1: A 19 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 56 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 CYS SG : rot 180:sc= -0.376 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0558 USER MOD Single : A 14 GLN : amide:sc= -0.444 K(o=-0.44,f=-1.3) USER MOD Single : A 17 GLN : amide:sc= -0.0463 X(o=-0.046,f=-0.017) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N GLU A 2 9.080 5.440 -4.821 1.00 0.00 N ATOM 23 CA GLU A 2 9.430 4.026 -5.070 1.00 0.00 C ATOM 24 C GLU A 2 8.235 3.069 -4.892 1.00 0.00 C ATOM 25 O GLU A 2 8.093 2.109 -5.650 1.00 0.00 O ATOM 26 CB GLU A 2 10.596 3.619 -4.146 1.00 0.00 C ATOM 27 CG GLU A 2 11.659 2.785 -4.871 1.00 0.00 C ATOM 28 CD GLU A 2 12.871 2.532 -3.953 1.00 0.00 C ATOM 29 OE1 GLU A 2 12.870 1.526 -3.200 1.00 0.00 O ATOM 30 OE2 GLU A 2 13.836 3.337 -3.975 1.00 0.00 O ATOM 0 HA GLU A 2 9.733 3.941 -6.114 1.00 0.00 H new ATOM 0 HB2 GLU A 2 11.060 4.516 -3.736 1.00 0.00 H new ATOM 0 HB3 GLU A 2 10.205 3.049 -3.303 1.00 0.00 H new ATOM 0 HG2 GLU A 2 11.230 1.834 -5.186 1.00 0.00 H new ATOM 0 HG3 GLU A 2 11.982 3.303 -5.774 1.00 0.00 H new ATOM 37 N ALA A 3 7.338 3.369 -3.941 1.00 0.00 N ATOM 38 CA ALA A 3 6.048 2.696 -3.802 1.00 0.00 C ATOM 39 C ALA A 3 5.178 2.874 -5.057 1.00 0.00 C ATOM 40 O ALA A 3 4.854 1.882 -5.700 1.00 0.00 O ATOM 41 CB ALA A 3 5.344 3.191 -2.531 1.00 0.00 C ATOM 0 H ALA A 3 7.494 4.095 -3.241 1.00 0.00 H new ATOM 0 HA ALA A 3 6.217 1.624 -3.703 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.382 2.688 -2.429 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.964 2.969 -1.662 1.00 0.00 H new ATOM 0 HB3 ALA A 3 5.186 4.267 -2.599 1.00 0.00 H new ATOM 47 N CYS A 4 4.850 4.109 -5.455 1.00 0.00 N ATOM 48 CA CYS A 4 4.086 4.380 -6.678 1.00 0.00 C ATOM 49 C CYS A 4 4.690 3.742 -7.939 1.00 0.00 C ATOM 50 O CYS A 4 3.942 3.202 -8.750 1.00 0.00 O ATOM 51 CB CYS A 4 3.929 5.891 -6.880 1.00 0.00 C ATOM 52 SG CYS A 4 2.455 6.465 -5.992 1.00 0.00 S ATOM 0 H CYS A 4 5.107 4.949 -4.937 1.00 0.00 H new ATOM 0 HA CYS A 4 3.110 3.916 -6.535 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.814 6.412 -6.514 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.840 6.120 -7.942 1.00 0.00 H new ATOM 0 HG CYS A 4 2.319 7.747 -6.159 1.00 0.00 H new ATOM 58 N ASP A 5 6.016 3.760 -8.103 1.00 0.00 N ATOM 59 CA ASP A 5 6.705 3.138 -9.244 1.00 0.00 C ATOM 60 C ASP A 5 6.572 1.606 -9.243 1.00 0.00 C ATOM 61 O ASP A 5 6.214 1.013 -10.264 1.00 0.00 O ATOM 62 CB ASP A 5 8.201 3.491 -9.236 1.00 0.00 C ATOM 63 CG ASP A 5 8.522 4.954 -9.575 1.00 0.00 C ATOM 64 OD1 ASP A 5 7.768 5.601 -10.340 1.00 0.00 O ATOM 65 OD2 ASP A 5 9.588 5.437 -9.126 1.00 0.00 O ATOM 0 H ASP A 5 6.650 4.210 -7.443 1.00 0.00 H new ATOM 0 HA ASP A 5 6.225 3.532 -10.140 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.608 3.264 -8.251 1.00 0.00 H new ATOM 0 HB3 ASP A 5 8.715 2.847 -9.949 1.00 0.00 H new ATOM 70 N TRP A 6 6.833 0.958 -8.103 1.00 0.00 N ATOM 71 CA TRP A 6 6.674 -0.489 -7.952 1.00 0.00 C ATOM 72 C TRP A 6 5.213 -0.913 -8.135 1.00 0.00 C ATOM 73 O TRP A 6 4.942 -1.853 -8.874 1.00 0.00 O ATOM 74 CB TRP A 6 7.213 -0.918 -6.586 1.00 0.00 C ATOM 75 CG TRP A 6 7.048 -2.369 -6.261 1.00 0.00 C ATOM 76 CD1 TRP A 6 7.645 -3.404 -6.894 1.00 0.00 C ATOM 77 CD2 TRP A 6 6.212 -2.968 -5.224 1.00 0.00 C ATOM 78 NE1 TRP A 6 7.254 -4.594 -6.307 1.00 0.00 N ATOM 79 CE2 TRP A 6 6.381 -4.383 -5.263 1.00 0.00 C ATOM 80 CE3 TRP A 6 5.328 -2.447 -4.260 1.00 0.00 C ATOM 81 CZ2 TRP A 6 5.721 -5.243 -4.370 1.00 0.00 C ATOM 82 CZ3 TRP A 6 4.669 -3.296 -3.352 1.00 0.00 C ATOM 83 CH2 TRP A 6 4.865 -4.687 -3.406 1.00 0.00 C ATOM 0 H TRP A 6 7.161 1.425 -7.258 1.00 0.00 H new ATOM 0 HA TRP A 6 7.247 -0.991 -8.732 1.00 0.00 H new ATOM 0 HB2 TRP A 6 8.273 -0.670 -6.538 1.00 0.00 H new ATOM 0 HB3 TRP A 6 6.713 -0.331 -5.816 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.323 -3.315 -7.730 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.573 -5.514 -6.610 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.154 -1.382 -4.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.869 -6.311 -4.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.008 -2.876 -2.608 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.355 -5.330 -2.704 1.00 0.00 H new ATOM 94 N LEU A 7 4.270 -0.170 -7.553 1.00 0.00 N ATOM 95 CA LEU A 7 2.831 -0.342 -7.746 1.00 0.00 C ATOM 96 C LEU A 7 2.404 -0.137 -9.213 1.00 0.00 C ATOM 97 O LEU A 7 1.544 -0.864 -9.705 1.00 0.00 O ATOM 98 CB LEU A 7 2.076 0.589 -6.777 1.00 0.00 C ATOM 99 CG LEU A 7 2.256 0.213 -5.288 1.00 0.00 C ATOM 100 CD1 LEU A 7 1.709 1.337 -4.404 1.00 0.00 C ATOM 101 CD2 LEU A 7 1.569 -1.107 -4.938 1.00 0.00 C ATOM 0 H LEU A 7 4.495 0.592 -6.914 1.00 0.00 H new ATOM 0 HA LEU A 7 2.568 -1.374 -7.515 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.420 1.612 -6.928 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.014 0.570 -7.022 1.00 0.00 H new ATOM 0 HG LEU A 7 3.323 0.081 -5.107 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.837 1.070 -3.355 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.251 2.260 -4.612 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.650 1.483 -4.615 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.723 -1.329 -3.882 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.501 -1.026 -5.139 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.992 -1.909 -5.543 1.00 0.00 H new ATOM 113 N ARG A 8 3.033 0.779 -9.964 1.00 0.00 N ATOM 114 CA ARG A 8 2.859 0.885 -11.426 1.00 0.00 C ATOM 115 C ARG A 8 3.321 -0.394 -12.141 1.00 0.00 C ATOM 116 O ARG A 8 2.603 -0.915 -12.995 1.00 0.00 O ATOM 117 CB ARG A 8 3.614 2.115 -11.981 1.00 0.00 C ATOM 118 CG ARG A 8 2.781 2.953 -12.962 1.00 0.00 C ATOM 119 CD ARG A 8 1.735 3.839 -12.256 1.00 0.00 C ATOM 120 NE ARG A 8 1.874 5.256 -12.659 1.00 0.00 N ATOM 121 CZ ARG A 8 1.032 6.249 -12.432 1.00 0.00 C ATOM 122 NH1 ARG A 8 -0.083 6.084 -11.779 1.00 0.00 N ATOM 123 NH2 ARG A 8 1.303 7.446 -12.867 1.00 0.00 N ATOM 0 H ARG A 8 3.678 1.469 -9.578 1.00 0.00 H new ATOM 0 HA ARG A 8 1.794 1.013 -11.621 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.925 2.747 -11.149 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.522 1.779 -12.482 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.448 3.584 -13.550 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.274 2.288 -13.661 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.733 3.486 -12.498 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.851 3.752 -11.176 1.00 0.00 H new ATOM 0 HE ARG A 8 2.721 5.495 -13.174 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.333 5.162 -11.422 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.706 6.877 -11.625 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.166 7.618 -13.383 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.653 8.212 -12.691 1.00 0.00 H new ATOM 137 N ALA A 9 4.498 -0.911 -11.780 1.00 0.00 N ATOM 138 CA ALA A 9 5.128 -2.077 -12.406 1.00 0.00 C ATOM 139 C ALA A 9 4.433 -3.421 -12.091 1.00 0.00 C ATOM 140 O ALA A 9 4.305 -4.268 -12.979 1.00 0.00 O ATOM 141 CB ALA A 9 6.602 -2.110 -11.979 1.00 0.00 C ATOM 0 H ALA A 9 5.056 -0.518 -11.022 1.00 0.00 H new ATOM 0 HA ALA A 9 5.032 -1.963 -13.486 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.093 -2.971 -12.433 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.096 -1.195 -12.307 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.665 -2.187 -10.894 1.00 0.00 H new ATOM 147 N THR A 10 3.939 -3.618 -10.862 1.00 0.00 N ATOM 148 CA THR A 10 3.119 -4.782 -10.461 1.00 0.00 C ATOM 149 C THR A 10 1.713 -4.772 -11.080 1.00 0.00 C ATOM 150 O THR A 10 1.029 -5.799 -11.072 1.00 0.00 O ATOM 151 CB THR A 10 2.970 -4.885 -8.932 1.00 0.00 C ATOM 152 OG1 THR A 10 2.421 -3.697 -8.412 1.00 0.00 O ATOM 153 CG2 THR A 10 4.296 -5.152 -8.218 1.00 0.00 C ATOM 0 H THR A 10 4.098 -2.962 -10.098 1.00 0.00 H new ATOM 0 HA THR A 10 3.664 -5.647 -10.841 1.00 0.00 H new ATOM 0 HB THR A 10 2.309 -5.733 -8.751 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.331 -3.777 -7.439 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.125 -5.214 -7.143 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.717 -6.092 -8.573 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.992 -4.340 -8.428 1.00 0.00 H new ATOM 161 N GLY A 11 1.280 -3.637 -11.644 1.00 0.00 N ATOM 162 CA GLY A 11 -0.014 -3.471 -12.314 1.00 0.00 C ATOM 163 C GLY A 11 -1.131 -2.971 -11.387 1.00 0.00 C ATOM 164 O GLY A 11 -2.305 -3.250 -11.640 1.00 0.00 O ATOM 0 H GLY A 11 1.839 -2.784 -11.646 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.102 -2.769 -13.140 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.314 -4.425 -12.747 1.00 0.00 H new ATOM 168 N PHE A 12 -0.779 -2.246 -10.317 1.00 0.00 N ATOM 169 CA PHE A 12 -1.656 -1.731 -9.257 1.00 0.00 C ATOM 170 C PHE A 12 -1.732 -0.181 -9.248 1.00 0.00 C ATOM 171 O PHE A 12 -1.382 0.457 -8.246 1.00 0.00 O ATOM 172 CB PHE A 12 -1.203 -2.295 -7.888 1.00 0.00 C ATOM 173 CG PHE A 12 -1.415 -3.772 -7.583 1.00 0.00 C ATOM 174 CD1 PHE A 12 -2.109 -4.645 -8.446 1.00 0.00 C ATOM 175 CD2 PHE A 12 -0.946 -4.264 -6.350 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.323 -5.987 -8.085 1.00 0.00 C ATOM 177 CE2 PHE A 12 -1.170 -5.604 -5.981 1.00 0.00 C ATOM 178 CZ PHE A 12 -1.860 -6.467 -6.849 1.00 0.00 C ATOM 0 H PHE A 12 0.194 -1.986 -10.158 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.671 -2.074 -9.460 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.138 -2.089 -7.785 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.714 -1.724 -7.113 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.479 -4.280 -9.392 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.409 -3.607 -5.681 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.844 -6.650 -8.760 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.811 -5.969 -5.030 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.034 -7.495 -6.567 1.00 0.00 H new ATOM 188 N PRO A 13 -2.228 0.474 -10.322 1.00 0.00 N ATOM 189 CA PRO A 13 -2.365 1.933 -10.363 1.00 0.00 C ATOM 190 C PRO A 13 -3.368 2.461 -9.321 1.00 0.00 C ATOM 191 O PRO A 13 -3.210 3.582 -8.837 1.00 0.00 O ATOM 192 CB PRO A 13 -2.791 2.264 -11.797 1.00 0.00 C ATOM 193 CG PRO A 13 -3.529 1.007 -12.256 1.00 0.00 C ATOM 194 CD PRO A 13 -2.795 -0.116 -11.527 1.00 0.00 C ATOM 0 HA PRO A 13 -1.426 2.423 -10.103 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.436 3.142 -11.830 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.930 2.477 -12.431 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.585 1.039 -11.986 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.480 0.884 -13.338 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.478 -0.928 -11.277 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.013 -0.540 -12.156 1.00 0.00 H new ATOM 202 N GLN A 14 -4.349 1.647 -8.904 1.00 0.00 N ATOM 203 CA GLN A 14 -5.251 1.966 -7.791 1.00 0.00 C ATOM 204 C GLN A 14 -4.520 2.235 -6.461 1.00 0.00 C ATOM 205 O GLN A 14 -4.914 3.124 -5.706 1.00 0.00 O ATOM 206 CB GLN A 14 -6.323 0.869 -7.616 1.00 0.00 C ATOM 207 CG GLN A 14 -5.808 -0.578 -7.405 1.00 0.00 C ATOM 208 CD GLN A 14 -5.720 -1.451 -8.659 1.00 0.00 C ATOM 209 OE1 GLN A 14 -6.255 -1.159 -9.720 1.00 0.00 O ATOM 210 NE2 GLN A 14 -5.011 -2.556 -8.589 1.00 0.00 N ATOM 0 H GLN A 14 -4.539 0.742 -9.334 1.00 0.00 H new ATOM 0 HA GLN A 14 -5.741 2.901 -8.062 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -6.948 1.136 -6.763 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -6.965 0.877 -8.497 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.818 -0.527 -6.952 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.462 -1.074 -6.687 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.557 -2.816 -7.713 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -4.915 -3.153 -9.410 1.00 0.00 H new ATOM 219 N TYR A 15 -3.430 1.513 -6.173 1.00 0.00 N ATOM 220 CA TYR A 15 -2.671 1.676 -4.930 1.00 0.00 C ATOM 221 C TYR A 15 -1.731 2.892 -5.028 1.00 0.00 C ATOM 222 O TYR A 15 -1.560 3.623 -4.052 1.00 0.00 O ATOM 223 CB TYR A 15 -1.876 0.401 -4.622 1.00 0.00 C ATOM 224 CG TYR A 15 -2.623 -0.869 -4.231 1.00 0.00 C ATOM 225 CD1 TYR A 15 -4.019 -1.014 -4.371 1.00 0.00 C ATOM 226 CD2 TYR A 15 -1.876 -1.945 -3.719 1.00 0.00 C ATOM 227 CE1 TYR A 15 -4.642 -2.248 -4.090 1.00 0.00 C ATOM 228 CE2 TYR A 15 -2.500 -3.169 -3.395 1.00 0.00 C ATOM 229 CZ TYR A 15 -3.880 -3.331 -3.609 1.00 0.00 C ATOM 230 OH TYR A 15 -4.486 -4.517 -3.329 1.00 0.00 O ATOM 0 H TYR A 15 -3.051 0.800 -6.796 1.00 0.00 H new ATOM 0 HA TYR A 15 -3.372 1.852 -4.114 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.275 0.170 -5.501 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.182 0.635 -3.814 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.615 -0.174 -4.696 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.812 -1.833 -3.572 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.705 -2.363 -4.244 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.918 -3.980 -2.983 1.00 0.00 H new ATOM 0 HH TYR A 15 -4.097 -5.223 -3.886 1.00 0.00 H new ATOM 240 N ALA A 16 -1.179 3.165 -6.218 1.00 0.00 N ATOM 241 CA ALA A 16 -0.464 4.410 -6.492 1.00 0.00 C ATOM 242 C ALA A 16 -1.378 5.646 -6.315 1.00 0.00 C ATOM 243 O ALA A 16 -0.982 6.631 -5.689 1.00 0.00 O ATOM 244 CB ALA A 16 0.143 4.324 -7.899 1.00 0.00 C ATOM 0 H ALA A 16 -1.218 2.528 -7.014 1.00 0.00 H new ATOM 0 HA ALA A 16 0.341 4.538 -5.769 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.681 5.246 -8.120 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.833 3.481 -7.947 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.653 4.184 -8.631 1.00 0.00 H new ATOM 250 N GLN A 17 -2.630 5.581 -6.790 1.00 0.00 N ATOM 251 CA GLN A 17 -3.644 6.615 -6.554 1.00 0.00 C ATOM 252 C GLN A 17 -4.019 6.761 -5.066 1.00 0.00 C ATOM 253 O GLN A 17 -4.262 7.882 -4.614 1.00 0.00 O ATOM 254 CB GLN A 17 -4.879 6.326 -7.428 1.00 0.00 C ATOM 255 CG GLN A 17 -6.005 7.369 -7.305 1.00 0.00 C ATOM 256 CD GLN A 17 -5.576 8.780 -7.715 1.00 0.00 C ATOM 257 OE1 GLN A 17 -5.311 9.070 -8.876 1.00 0.00 O ATOM 258 NE2 GLN A 17 -5.497 9.711 -6.789 1.00 0.00 N ATOM 0 H GLN A 17 -2.969 4.801 -7.354 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.217 7.576 -6.840 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.566 6.269 -8.470 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.277 5.347 -7.161 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.846 7.059 -7.925 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.359 7.390 -6.274 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.715 9.485 -5.818 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.218 10.659 -7.042 1.00 0.00 H new ATOM 267 N LEU A 18 -4.027 5.671 -4.283 1.00 0.00 N ATOM 268 CA LEU A 18 -4.269 5.728 -2.831 1.00 0.00 C ATOM 269 C LEU A 18 -3.294 6.672 -2.114 1.00 0.00 C ATOM 270 O LEU A 18 -3.713 7.390 -1.207 1.00 0.00 O ATOM 271 CB LEU A 18 -4.346 4.306 -2.215 1.00 0.00 C ATOM 272 CG LEU A 18 -3.271 3.828 -1.204 1.00 0.00 C ATOM 273 CD1 LEU A 18 -3.231 4.604 0.121 1.00 0.00 C ATOM 274 CD2 LEU A 18 -3.569 2.365 -0.866 1.00 0.00 C ATOM 0 H LEU A 18 -3.867 4.728 -4.636 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.251 6.173 -2.672 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.314 4.221 -1.720 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.348 3.596 -3.042 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.307 3.987 -1.687 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.448 4.195 0.759 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.024 5.655 -0.079 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.193 4.514 0.625 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.829 1.998 -0.155 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.564 2.288 -0.426 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.527 1.766 -1.775 1.00 0.00 H new ATOM 286 N TYR A 19 -2.023 6.721 -2.535 1.00 0.00 N ATOM 287 CA TYR A 19 -1.015 7.607 -1.933 1.00 0.00 C ATOM 288 C TYR A 19 -1.440 9.083 -1.954 1.00 0.00 C ATOM 289 O TYR A 19 -1.247 9.817 -0.986 1.00 0.00 O ATOM 290 CB TYR A 19 0.334 7.460 -2.663 1.00 0.00 C ATOM 291 CG TYR A 19 1.577 8.006 -1.952 1.00 0.00 C ATOM 292 CD1 TYR A 19 1.541 8.526 -0.640 1.00 0.00 C ATOM 293 CD2 TYR A 19 2.814 7.925 -2.618 1.00 0.00 C ATOM 294 CE1 TYR A 19 2.722 8.991 -0.027 1.00 0.00 C ATOM 295 CE2 TYR A 19 4.005 8.364 -1.998 1.00 0.00 C ATOM 296 CZ TYR A 19 3.955 8.904 -0.699 1.00 0.00 C ATOM 297 OH TYR A 19 5.091 9.328 -0.076 1.00 0.00 O ATOM 0 H TYR A 19 -1.664 6.150 -3.300 1.00 0.00 H new ATOM 0 HA TYR A 19 -0.915 7.301 -0.892 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.497 6.401 -2.863 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.251 7.957 -3.629 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.605 8.568 -0.104 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.853 7.521 -3.619 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.680 9.417 0.965 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.949 8.286 -2.518 1.00 0.00 H new ATOM 0 HH TYR A 19 5.858 9.200 -0.672 1.00 0.00 H new ATOM 307 N GLU A 20 -2.072 9.518 -3.043 1.00 0.00 N ATOM 308 CA GLU A 20 -2.547 10.896 -3.212 1.00 0.00 C ATOM 309 C GLU A 20 -3.699 11.239 -2.244 1.00 0.00 C ATOM 310 O GLU A 20 -3.963 12.410 -1.972 1.00 0.00 O ATOM 311 CB GLU A 20 -2.997 11.121 -4.662 1.00 0.00 C ATOM 312 CG GLU A 20 -2.010 10.632 -5.745 1.00 0.00 C ATOM 313 CD GLU A 20 -1.545 11.770 -6.674 1.00 0.00 C ATOM 314 OE1 GLU A 20 -2.378 12.325 -7.432 1.00 0.00 O ATOM 315 OE2 GLU A 20 -0.336 12.111 -6.665 1.00 0.00 O ATOM 0 H GLU A 20 -2.272 8.919 -3.844 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.715 11.559 -2.977 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.952 10.617 -4.811 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.173 12.187 -4.809 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.142 10.182 -5.264 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.485 9.852 -6.340 1.00 0.00 H new ATOM 322 N ASP A 21 -4.354 10.218 -1.680 1.00 0.00 N ATOM 323 CA ASP A 21 -5.387 10.306 -0.647 1.00 0.00 C ATOM 324 C ASP A 21 -4.788 10.176 0.775 1.00 0.00 C ATOM 325 O ASP A 21 -5.385 9.582 1.676 1.00 0.00 O ATOM 326 CB ASP A 21 -6.490 9.269 -0.940 1.00 0.00 C ATOM 327 CG ASP A 21 -7.883 9.676 -0.419 1.00 0.00 C ATOM 328 OD1 ASP A 21 -8.030 10.720 0.262 1.00 0.00 O ATOM 329 OD2 ASP A 21 -8.863 8.965 -0.754 1.00 0.00 O ATOM 0 H ASP A 21 -4.165 9.253 -1.950 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.844 11.295 -0.674 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.548 9.109 -2.017 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.209 8.317 -0.491 1.00 0.00 H new ATOM 334 N PHE A 22 -3.594 10.752 0.993 1.00 0.00 N ATOM 335 CA PHE A 22 -2.900 10.878 2.291 1.00 0.00 C ATOM 336 C PHE A 22 -3.711 11.604 3.394 1.00 0.00 C ATOM 337 O PHE A 22 -3.223 11.817 4.502 1.00 0.00 O ATOM 338 CB PHE A 22 -1.529 11.553 2.069 1.00 0.00 C ATOM 339 CG PHE A 22 -1.590 12.947 1.461 1.00 0.00 C ATOM 340 CD1 PHE A 22 -2.019 14.047 2.233 1.00 0.00 C ATOM 341 CD2 PHE A 22 -1.228 13.148 0.114 1.00 0.00 C ATOM 342 CE1 PHE A 22 -2.131 15.323 1.652 1.00 0.00 C ATOM 343 CE2 PHE A 22 -1.327 14.426 -0.465 1.00 0.00 C ATOM 344 CZ PHE A 22 -1.791 15.512 0.301 1.00 0.00 C ATOM 0 H PHE A 22 -3.057 11.165 0.230 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.770 9.866 2.674 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.011 11.613 3.026 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.928 10.916 1.420 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.263 13.909 3.276 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.873 12.317 -0.477 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.478 16.157 2.244 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.047 14.574 -1.497 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.886 16.489 -0.149 1.00 0.00 H new ATOM 354 N LEU A 23 -4.948 12.009 3.109 1.00 0.00 N ATOM 355 CA LEU A 23 -5.905 12.584 4.051 1.00 0.00 C ATOM 356 C LEU A 23 -6.303 11.585 5.162 1.00 0.00 C ATOM 357 O LEU A 23 -6.683 12.012 6.255 1.00 0.00 O ATOM 358 CB LEU A 23 -7.145 13.037 3.249 1.00 0.00 C ATOM 359 CG LEU A 23 -7.008 14.302 2.367 1.00 0.00 C ATOM 360 CD1 LEU A 23 -6.850 15.564 3.217 1.00 0.00 C ATOM 361 CD2 LEU A 23 -5.865 14.272 1.347 1.00 0.00 C ATOM 0 H LEU A 23 -5.329 11.941 2.165 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.445 13.432 4.557 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.449 12.211 2.606 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.958 13.207 3.955 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.941 14.316 1.803 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.756 16.432 2.565 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.724 15.683 3.857 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.957 15.477 3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.857 15.204 0.782 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.915 14.156 1.869 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.009 13.435 0.664 1.00 0.00 H new ATOM 373 N PHE A 24 -6.185 10.273 4.911 1.00 0.00 N ATOM 374 CA PHE A 24 -6.381 9.204 5.900 1.00 0.00 C ATOM 375 C PHE A 24 -5.500 7.963 5.599 1.00 0.00 C ATOM 376 O PHE A 24 -5.225 7.681 4.429 1.00 0.00 O ATOM 377 CB PHE A 24 -7.878 8.823 5.956 1.00 0.00 C ATOM 378 CG PHE A 24 -8.474 8.259 4.673 1.00 0.00 C ATOM 379 CD1 PHE A 24 -8.333 6.890 4.367 1.00 0.00 C ATOM 380 CD2 PHE A 24 -9.192 9.093 3.793 1.00 0.00 C ATOM 381 CE1 PHE A 24 -8.879 6.362 3.184 1.00 0.00 C ATOM 382 CE2 PHE A 24 -9.751 8.563 2.615 1.00 0.00 C ATOM 383 CZ PHE A 24 -9.589 7.200 2.306 1.00 0.00 C ATOM 0 H PHE A 24 -5.943 9.916 3.986 1.00 0.00 H new ATOM 0 HA PHE A 24 -6.068 9.578 6.875 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -8.016 8.089 6.750 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.447 9.709 6.238 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.801 6.241 5.047 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -9.314 10.141 4.023 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.753 5.315 2.950 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -10.306 9.204 1.946 1.00 0.00 H new ATOM 0 HZ PHE A 24 -10.009 6.798 1.396 1.00 0.00 H new ATOM 393 N PRO A 25 -5.063 7.192 6.617 1.00 0.00 N ATOM 394 CA PRO A 25 -4.411 5.894 6.425 1.00 0.00 C ATOM 395 C PRO A 25 -5.444 4.791 6.118 1.00 0.00 C ATOM 396 O PRO A 25 -6.546 4.786 6.678 1.00 0.00 O ATOM 397 CB PRO A 25 -3.687 5.627 7.746 1.00 0.00 C ATOM 398 CG PRO A 25 -4.569 6.313 8.792 1.00 0.00 C ATOM 399 CD PRO A 25 -5.184 7.495 8.039 1.00 0.00 C ATOM 0 HA PRO A 25 -3.727 5.898 5.577 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.592 4.559 7.941 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.679 6.041 7.740 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -5.337 5.638 9.171 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.985 6.646 9.650 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -6.229 7.631 8.319 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -4.665 8.422 8.283 1.00 0.00 H new ATOM 407 N ILE A 26 -5.098 3.833 5.250 1.00 0.00 N ATOM 408 CA ILE A 26 -6.006 2.741 4.836 1.00 0.00 C ATOM 409 C ILE A 26 -5.909 1.534 5.782 1.00 0.00 C ATOM 410 O ILE A 26 -4.975 1.413 6.579 1.00 0.00 O ATOM 411 CB ILE A 26 -5.863 2.352 3.333 1.00 0.00 C ATOM 412 CG1 ILE A 26 -5.033 1.099 2.965 1.00 0.00 C ATOM 413 CG2 ILE A 26 -5.420 3.542 2.467 1.00 0.00 C ATOM 414 CD1 ILE A 26 -3.566 1.078 3.398 1.00 0.00 C ATOM 0 H ILE A 26 -4.179 3.787 4.810 1.00 0.00 H new ATOM 0 HA ILE A 26 -7.019 3.132 4.926 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.886 2.053 3.106 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.525 0.229 3.399 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.067 0.978 1.882 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.334 3.224 1.428 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.158 4.341 2.542 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.454 3.906 2.816 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.105 0.144 3.076 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.040 1.918 2.943 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.506 1.157 4.483 1.00 0.00 H new ATOM 426 N ASP A 27 -6.858 0.604 5.673 1.00 0.00 N ATOM 427 CA ASP A 27 -6.761 -0.707 6.318 1.00 0.00 C ATOM 428 C ASP A 27 -5.905 -1.657 5.467 1.00 0.00 C ATOM 429 O ASP A 27 -6.387 -2.255 4.502 1.00 0.00 O ATOM 430 CB ASP A 27 -8.163 -1.284 6.567 1.00 0.00 C ATOM 431 CG ASP A 27 -8.976 -0.429 7.555 1.00 0.00 C ATOM 432 OD1 ASP A 27 -8.567 -0.314 8.737 1.00 0.00 O ATOM 433 OD2 ASP A 27 -10.033 0.119 7.157 1.00 0.00 O ATOM 0 H ASP A 27 -7.715 0.737 5.136 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.271 -0.592 7.285 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.700 -1.352 5.621 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -8.073 -2.298 6.956 1.00 0.00 H new ATOM 438 N ILE A 28 -4.629 -1.838 5.830 1.00 0.00 N ATOM 439 CA ILE A 28 -3.775 -2.897 5.248 1.00 0.00 C ATOM 440 C ILE A 28 -4.444 -4.269 5.388 1.00 0.00 C ATOM 441 O ILE A 28 -4.319 -5.107 4.501 1.00 0.00 O ATOM 442 CB ILE A 28 -2.372 -2.922 5.905 1.00 0.00 C ATOM 443 CG1 ILE A 28 -1.621 -1.580 5.747 1.00 0.00 C ATOM 444 CG2 ILE A 28 -1.511 -4.080 5.362 1.00 0.00 C ATOM 445 CD1 ILE A 28 -1.027 -1.326 4.359 1.00 0.00 C ATOM 0 H ILE A 28 -4.157 -1.264 6.528 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.649 -2.669 4.190 1.00 0.00 H new ATOM 0 HB ILE A 28 -2.540 -3.083 6.970 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -2.307 -0.767 5.985 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -0.816 -1.543 6.481 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -0.534 -4.065 5.846 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.005 -5.029 5.570 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.384 -3.965 4.285 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -0.522 -0.360 4.351 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -0.311 -2.112 4.120 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.825 -1.324 3.616 1.00 0.00 H new ATOM 457 N SER A 29 -5.215 -4.491 6.459 1.00 0.00 N ATOM 458 CA SER A 29 -6.002 -5.716 6.633 1.00 0.00 C ATOM 459 C SER A 29 -6.938 -5.996 5.450 1.00 0.00 C ATOM 460 O SER A 29 -6.954 -7.118 4.948 1.00 0.00 O ATOM 461 CB SER A 29 -6.782 -5.664 7.949 1.00 0.00 C ATOM 462 OG SER A 29 -7.302 -6.950 8.244 1.00 0.00 O ATOM 0 H SER A 29 -5.310 -3.827 7.228 1.00 0.00 H new ATOM 0 HA SER A 29 -5.297 -6.547 6.669 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.131 -5.330 8.757 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.594 -4.941 7.874 1.00 0.00 H new ATOM 0 HG SER A 29 -7.800 -6.916 9.087 1.00 0.00 H new ATOM 468 N LEU A 30 -7.636 -4.974 4.935 1.00 0.00 N ATOM 469 CA LEU A 30 -8.477 -5.069 3.733 1.00 0.00 C ATOM 470 C LEU A 30 -7.655 -5.325 2.469 1.00 0.00 C ATOM 471 O LEU A 30 -8.034 -6.167 1.659 1.00 0.00 O ATOM 472 CB LEU A 30 -9.323 -3.785 3.568 1.00 0.00 C ATOM 473 CG LEU A 30 -10.729 -3.820 4.206 1.00 0.00 C ATOM 474 CD1 LEU A 30 -11.696 -4.630 3.339 1.00 0.00 C ATOM 475 CD2 LEU A 30 -10.744 -4.385 5.629 1.00 0.00 C ATOM 0 H LEU A 30 -7.632 -4.042 5.349 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.139 -5.925 3.869 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.770 -2.950 3.999 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.433 -3.579 2.503 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.048 -2.780 4.266 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -12.681 -4.642 3.806 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -11.769 -4.174 2.352 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -11.328 -5.651 3.241 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -11.764 -4.379 6.012 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.367 -5.408 5.618 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.112 -3.772 6.271 1.00 0.00 H new ATOM 487 N VAL A 31 -6.511 -4.650 2.318 1.00 0.00 N ATOM 488 CA VAL A 31 -5.587 -4.876 1.194 1.00 0.00 C ATOM 489 C VAL A 31 -5.136 -6.345 1.151 1.00 0.00 C ATOM 490 O VAL A 31 -5.372 -7.043 0.164 1.00 0.00 O ATOM 491 CB VAL A 31 -4.438 -3.829 1.227 1.00 0.00 C ATOM 492 CG1 VAL A 31 -3.018 -4.335 1.536 1.00 0.00 C ATOM 493 CG2 VAL A 31 -4.392 -3.094 -0.115 1.00 0.00 C ATOM 0 H VAL A 31 -6.196 -3.931 2.970 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.096 -4.714 0.244 1.00 0.00 H new ATOM 0 HB VAL A 31 -4.698 -3.194 2.074 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.322 -3.496 1.525 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.005 -4.805 2.520 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.719 -5.063 0.782 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.588 -2.358 -0.099 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.212 -3.811 -0.916 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.343 -2.589 -0.286 1.00 0.00 H new ATOM 503 N LYS A 32 -4.636 -6.865 2.282 1.00 0.00 N ATOM 504 CA LYS A 32 -4.274 -8.271 2.499 1.00 0.00 C ATOM 505 C LYS A 32 -5.449 -9.215 2.230 1.00 0.00 C ATOM 506 O LYS A 32 -5.232 -10.257 1.626 1.00 0.00 O ATOM 507 CB LYS A 32 -3.630 -8.399 3.897 1.00 0.00 C ATOM 508 CG LYS A 32 -3.675 -9.788 4.565 1.00 0.00 C ATOM 509 CD LYS A 32 -4.899 -9.958 5.488 1.00 0.00 C ATOM 510 CE LYS A 32 -4.783 -9.140 6.784 1.00 0.00 C ATOM 511 NZ LYS A 32 -4.208 -9.934 7.900 1.00 0.00 N ATOM 0 H LYS A 32 -4.466 -6.289 3.107 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.528 -8.594 1.773 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.586 -8.095 3.818 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.120 -7.688 4.562 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.695 -10.558 3.794 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.764 -9.940 5.143 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.798 -9.655 4.951 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -5.017 -11.012 5.738 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.159 -8.265 6.604 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.769 -8.775 7.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.149 -9.342 8.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.816 -10.756 8.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.256 -10.261 7.639 1.00 0.00 H new ATOM 525 N ARG A 33 -6.680 -8.845 2.603 1.00 0.00 N ATOM 526 CA ARG A 33 -7.909 -9.633 2.375 1.00 0.00 C ATOM 527 C ARG A 33 -8.262 -9.807 0.895 1.00 0.00 C ATOM 528 O ARG A 33 -8.701 -10.885 0.498 1.00 0.00 O ATOM 529 CB ARG A 33 -9.079 -8.976 3.133 1.00 0.00 C ATOM 530 CG ARG A 33 -9.672 -9.836 4.263 1.00 0.00 C ATOM 531 CD ARG A 33 -11.013 -10.479 3.865 1.00 0.00 C ATOM 532 NE ARG A 33 -11.984 -10.473 4.979 1.00 0.00 N ATOM 533 CZ ARG A 33 -12.593 -9.418 5.499 1.00 0.00 C ATOM 534 NH1 ARG A 33 -12.377 -8.203 5.072 1.00 0.00 N ATOM 535 NH2 ARG A 33 -13.441 -9.559 6.476 1.00 0.00 N ATOM 0 H ARG A 33 -6.859 -7.965 3.086 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.722 -10.637 2.755 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.737 -8.031 3.555 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.869 -8.740 2.421 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.962 -10.618 4.532 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.817 -9.218 5.149 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.434 -9.942 3.015 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.840 -11.505 3.540 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.209 -11.378 5.392 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.718 -8.040 4.310 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.867 -7.417 5.500 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.641 -10.488 6.847 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.905 -8.741 6.870 1.00 0.00 H new ATOM 549 N GLU A 34 -8.061 -8.774 0.076 1.00 0.00 N ATOM 550 CA GLU A 34 -8.302 -8.826 -1.378 1.00 0.00 C ATOM 551 C GLU A 34 -7.316 -9.757 -2.107 1.00 0.00 C ATOM 552 O GLU A 34 -7.679 -10.385 -3.105 1.00 0.00 O ATOM 553 CB GLU A 34 -8.205 -7.419 -1.993 1.00 0.00 C ATOM 554 CG GLU A 34 -9.303 -6.450 -1.531 1.00 0.00 C ATOM 555 CD GLU A 34 -10.644 -6.704 -2.244 1.00 0.00 C ATOM 556 OE1 GLU A 34 -11.375 -7.654 -1.870 1.00 0.00 O ATOM 557 OE2 GLU A 34 -10.986 -5.946 -3.184 1.00 0.00 O ATOM 0 H GLU A 34 -7.724 -7.867 0.400 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.307 -9.226 -1.509 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -7.233 -6.993 -1.745 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.247 -7.506 -3.079 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -9.442 -6.549 -0.454 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.983 -5.425 -1.719 1.00 0.00 H new ATOM 564 N HIS A 35 -6.096 -9.896 -1.578 1.00 0.00 N ATOM 565 CA HIS A 35 -5.053 -10.793 -2.082 1.00 0.00 C ATOM 566 C HIS A 35 -4.531 -11.747 -0.993 1.00 0.00 C ATOM 567 O HIS A 35 -3.327 -11.917 -0.798 1.00 0.00 O ATOM 568 CB HIS A 35 -3.972 -10.006 -2.844 1.00 0.00 C ATOM 569 CG HIS A 35 -3.408 -8.815 -2.115 1.00 0.00 C ATOM 570 ND1 HIS A 35 -2.732 -8.821 -0.922 1.00 0.00 N ATOM 571 CD2 HIS A 35 -3.486 -7.513 -2.532 1.00 0.00 C ATOM 572 CE1 HIS A 35 -2.418 -7.547 -0.617 1.00 0.00 C ATOM 573 NE2 HIS A 35 -2.858 -6.708 -1.571 1.00 0.00 N ATOM 0 H HIS A 35 -5.798 -9.368 -0.758 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.491 -11.463 -2.822 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.154 -10.685 -3.085 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.393 -9.666 -3.790 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.951 -7.166 -3.443 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.886 -7.242 0.272 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.756 -5.693 -1.591 1.00 0.00 H new ATOM 581 N ASP A 36 -5.452 -12.415 -0.289 1.00 0.00 N ATOM 582 CA ASP A 36 -5.164 -13.392 0.780 1.00 0.00 C ATOM 583 C ASP A 36 -4.742 -14.774 0.206 1.00 0.00 C ATOM 584 O ASP A 36 -5.042 -15.832 0.762 1.00 0.00 O ATOM 585 CB ASP A 36 -6.373 -13.468 1.737 1.00 0.00 C ATOM 586 CG ASP A 36 -5.968 -13.864 3.170 1.00 0.00 C ATOM 587 OD1 ASP A 36 -5.630 -12.959 3.967 1.00 0.00 O ATOM 588 OD2 ASP A 36 -6.021 -15.063 3.531 1.00 0.00 O ATOM 0 H ASP A 36 -6.452 -12.290 -0.449 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.303 -13.055 1.357 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.876 -12.501 1.759 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.091 -14.192 1.353 1.00 0.00 H new ATOM 593 N PHE A 37 -4.077 -14.763 -0.955 1.00 0.00 N ATOM 594 CA PHE A 37 -3.694 -15.936 -1.755 1.00 0.00 C ATOM 595 C PHE A 37 -2.178 -16.023 -2.019 1.00 0.00 C ATOM 596 O PHE A 37 -1.681 -17.076 -2.426 1.00 0.00 O ATOM 597 CB PHE A 37 -4.482 -15.912 -3.080 1.00 0.00 C ATOM 598 CG PHE A 37 -4.162 -14.751 -4.015 1.00 0.00 C ATOM 599 CD1 PHE A 37 -2.958 -14.733 -4.751 1.00 0.00 C ATOM 600 CD2 PHE A 37 -5.075 -13.690 -4.167 1.00 0.00 C ATOM 601 CE1 PHE A 37 -2.648 -13.646 -5.588 1.00 0.00 C ATOM 602 CE2 PHE A 37 -4.779 -12.614 -5.028 1.00 0.00 C ATOM 603 CZ PHE A 37 -3.557 -12.583 -5.723 1.00 0.00 C ATOM 0 H PHE A 37 -3.775 -13.890 -1.386 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.944 -16.828 -1.181 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -4.294 -16.845 -3.611 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -5.547 -15.886 -2.848 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.269 -15.561 -4.671 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -6.007 -13.701 -3.621 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.712 -13.628 -6.127 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -5.492 -11.812 -5.154 1.00 0.00 H new ATOM 0 HZ PHE A 37 -3.318 -11.744 -6.359 1.00 0.00 H new ATOM 613 N LEU A 38 -1.444 -14.929 -1.783 1.00 0.00 N ATOM 614 CA LEU A 38 0.005 -14.811 -1.972 1.00 0.00 C ATOM 615 C LEU A 38 0.752 -14.925 -0.628 1.00 0.00 C ATOM 616 O LEU A 38 0.149 -14.888 0.449 1.00 0.00 O ATOM 617 CB LEU A 38 0.341 -13.540 -2.794 1.00 0.00 C ATOM 618 CG LEU A 38 -0.408 -12.242 -2.433 1.00 0.00 C ATOM 619 CD1 LEU A 38 -0.130 -11.767 -1.012 1.00 0.00 C ATOM 620 CD2 LEU A 38 -0.011 -11.107 -3.378 1.00 0.00 C ATOM 0 H LEU A 38 -1.863 -14.065 -1.440 1.00 0.00 H new ATOM 0 HA LEU A 38 0.367 -15.650 -2.566 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.410 -13.350 -2.698 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.149 -13.758 -3.845 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.467 -12.484 -2.525 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.686 -10.850 -0.820 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.441 -12.535 -0.304 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.937 -11.576 -0.894 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.551 -10.201 -3.105 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.061 -10.927 -3.301 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.260 -11.383 -4.403 1.00 0.00 H new ATOM 632 N ASP A 39 2.069 -15.124 -0.690 1.00 0.00 N ATOM 633 CA ASP A 39 2.917 -15.300 0.497 1.00 0.00 C ATOM 634 C ASP A 39 3.068 -14.019 1.346 1.00 0.00 C ATOM 635 O ASP A 39 2.868 -12.888 0.885 1.00 0.00 O ATOM 636 CB ASP A 39 4.278 -15.920 0.112 1.00 0.00 C ATOM 637 CG ASP A 39 5.097 -15.168 -0.953 1.00 0.00 C ATOM 638 OD1 ASP A 39 4.936 -13.943 -1.119 1.00 0.00 O ATOM 639 OD2 ASP A 39 5.937 -15.821 -1.620 1.00 0.00 O ATOM 0 H ASP A 39 2.584 -15.168 -1.569 1.00 0.00 H new ATOM 0 HA ASP A 39 2.400 -16.004 1.149 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.884 -16.001 1.014 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.102 -16.934 -0.246 1.00 0.00 H new ATOM 644 N ARG A 40 3.472 -14.200 2.613 1.00 0.00 N ATOM 645 CA ARG A 40 3.834 -13.088 3.506 1.00 0.00 C ATOM 646 C ARG A 40 5.040 -12.292 3.000 1.00 0.00 C ATOM 647 O ARG A 40 5.210 -11.164 3.431 1.00 0.00 O ATOM 648 CB ARG A 40 4.044 -13.576 4.958 1.00 0.00 C ATOM 649 CG ARG A 40 3.050 -12.976 5.974 1.00 0.00 C ATOM 650 CD ARG A 40 3.281 -11.485 6.280 1.00 0.00 C ATOM 651 NE ARG A 40 2.532 -11.049 7.480 1.00 0.00 N ATOM 652 CZ ARG A 40 1.237 -10.809 7.596 1.00 0.00 C ATOM 653 NH1 ARG A 40 0.417 -10.914 6.589 1.00 0.00 N ATOM 654 NH2 ARG A 40 0.734 -10.460 8.746 1.00 0.00 N ATOM 0 H ARG A 40 3.557 -15.119 3.047 1.00 0.00 H new ATOM 0 HA ARG A 40 2.989 -12.400 3.504 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.959 -14.662 4.981 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.059 -13.329 5.270 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.037 -13.104 5.593 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.114 -13.540 6.904 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.345 -11.305 6.430 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.975 -10.886 5.422 1.00 0.00 H new ATOM 0 HE ARG A 40 3.086 -10.917 8.326 1.00 0.00 H new ATOM 0 HH11 ARG A 40 0.768 -11.190 5.672 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.576 -10.721 6.718 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.340 -10.371 9.562 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.266 -10.276 8.831 1.00 0.00 H new ATOM 668 N ASP A 41 5.849 -12.822 2.082 1.00 0.00 N ATOM 669 CA ASP A 41 6.933 -12.085 1.414 1.00 0.00 C ATOM 670 C ASP A 41 6.401 -10.963 0.499 1.00 0.00 C ATOM 671 O ASP A 41 6.849 -9.816 0.599 1.00 0.00 O ATOM 672 CB ASP A 41 7.812 -13.064 0.611 1.00 0.00 C ATOM 673 CG ASP A 41 9.210 -13.216 1.228 1.00 0.00 C ATOM 674 OD1 ASP A 41 9.325 -13.758 2.353 1.00 0.00 O ATOM 675 OD2 ASP A 41 10.205 -12.799 0.588 1.00 0.00 O ATOM 0 H ASP A 41 5.772 -13.791 1.774 1.00 0.00 H new ATOM 0 HA ASP A 41 7.533 -11.606 2.188 1.00 0.00 H new ATOM 0 HB2 ASP A 41 7.325 -14.039 0.570 1.00 0.00 H new ATOM 0 HB3 ASP A 41 7.905 -12.710 -0.416 1.00 0.00 H new ATOM 680 N ALA A 42 5.408 -11.255 -0.348 1.00 0.00 N ATOM 681 CA ALA A 42 4.709 -10.245 -1.135 1.00 0.00 C ATOM 682 C ALA A 42 3.905 -9.296 -0.233 1.00 0.00 C ATOM 683 O ALA A 42 3.968 -8.085 -0.445 1.00 0.00 O ATOM 684 CB ALA A 42 3.823 -10.919 -2.185 1.00 0.00 C ATOM 0 H ALA A 42 5.068 -12.204 -0.504 1.00 0.00 H new ATOM 0 HA ALA A 42 5.447 -9.635 -1.656 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.305 -10.157 -2.768 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.441 -11.525 -2.848 1.00 0.00 H new ATOM 0 HB3 ALA A 42 3.091 -11.556 -1.689 1.00 0.00 H new ATOM 690 N ILE A 43 3.223 -9.798 0.811 1.00 0.00 N ATOM 691 CA ILE A 43 2.608 -8.918 1.816 1.00 0.00 C ATOM 692 C ILE A 43 3.659 -8.051 2.519 1.00 0.00 C ATOM 693 O ILE A 43 3.372 -6.893 2.745 1.00 0.00 O ATOM 694 CB ILE A 43 1.737 -9.658 2.857 1.00 0.00 C ATOM 695 CG1 ILE A 43 0.542 -10.410 2.243 1.00 0.00 C ATOM 696 CG2 ILE A 43 1.209 -8.694 3.944 1.00 0.00 C ATOM 697 CD1 ILE A 43 -0.517 -9.524 1.570 1.00 0.00 C ATOM 0 H ILE A 43 3.085 -10.795 0.979 1.00 0.00 H new ATOM 0 HA ILE A 43 1.930 -8.276 1.253 1.00 0.00 H new ATOM 0 HB ILE A 43 2.404 -10.397 3.301 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.920 -11.119 1.506 1.00 0.00 H new ATOM 0 HG13 ILE A 43 0.059 -10.993 3.027 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.601 -9.249 4.658 1.00 0.00 H new ATOM 0 HG22 ILE A 43 2.050 -8.235 4.463 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.603 -7.917 3.478 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.315 -10.150 1.170 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -0.932 -8.832 2.303 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -0.057 -8.960 0.758 1.00 0.00 H new ATOM 709 N GLU A 44 4.867 -8.509 2.843 1.00 0.00 N ATOM 710 CA GLU A 44 5.878 -7.663 3.494 1.00 0.00 C ATOM 711 C GLU A 44 6.287 -6.483 2.606 1.00 0.00 C ATOM 712 O GLU A 44 6.336 -5.357 3.097 1.00 0.00 O ATOM 713 CB GLU A 44 7.117 -8.473 3.903 1.00 0.00 C ATOM 714 CG GLU A 44 6.937 -9.198 5.244 1.00 0.00 C ATOM 715 CD GLU A 44 7.188 -8.263 6.441 1.00 0.00 C ATOM 716 OE1 GLU A 44 6.253 -7.546 6.870 1.00 0.00 O ATOM 717 OE2 GLU A 44 8.326 -8.246 6.972 1.00 0.00 O ATOM 0 H GLU A 44 5.175 -9.465 2.666 1.00 0.00 H new ATOM 0 HA GLU A 44 5.416 -7.265 4.398 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.340 -9.205 3.126 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.976 -7.806 3.968 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.927 -9.603 5.305 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.623 -10.044 5.294 1.00 0.00 H new ATOM 724 N ALA A 45 6.509 -6.698 1.305 1.00 0.00 N ATOM 725 CA ALA A 45 6.731 -5.602 0.366 1.00 0.00 C ATOM 726 C ALA A 45 5.496 -4.691 0.239 1.00 0.00 C ATOM 727 O ALA A 45 5.621 -3.469 0.304 1.00 0.00 O ATOM 728 CB ALA A 45 7.136 -6.183 -0.994 1.00 0.00 C ATOM 0 H ALA A 45 6.539 -7.625 0.881 1.00 0.00 H new ATOM 0 HA ALA A 45 7.536 -4.974 0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 45 7.304 -5.371 -1.701 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.052 -6.763 -0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 45 6.340 -6.829 -1.365 1.00 0.00 H new ATOM 734 N LEU A 46 4.305 -5.271 0.087 1.00 0.00 N ATOM 735 CA LEU A 46 3.067 -4.541 -0.165 1.00 0.00 C ATOM 736 C LEU A 46 2.614 -3.755 1.072 1.00 0.00 C ATOM 737 O LEU A 46 2.475 -2.542 1.000 1.00 0.00 O ATOM 738 CB LEU A 46 2.046 -5.556 -0.714 1.00 0.00 C ATOM 739 CG LEU A 46 0.855 -5.021 -1.528 1.00 0.00 C ATOM 740 CD1 LEU A 46 1.232 -3.955 -2.557 1.00 0.00 C ATOM 741 CD2 LEU A 46 0.274 -6.201 -2.307 1.00 0.00 C ATOM 0 H LEU A 46 4.174 -6.281 0.137 1.00 0.00 H new ATOM 0 HA LEU A 46 3.199 -3.762 -0.916 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.586 -6.266 -1.341 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.647 -6.117 0.131 1.00 0.00 H new ATOM 0 HG LEU A 46 0.162 -4.564 -0.821 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.338 -3.630 -3.088 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.682 -3.102 -2.049 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.945 -4.372 -3.268 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.576 -5.863 -2.899 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.037 -6.611 -2.968 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.054 -6.972 -1.609 1.00 0.00 H new ATOM 753 N CYS A 47 2.530 -4.400 2.231 1.00 0.00 N ATOM 754 CA CYS A 47 2.396 -3.788 3.547 1.00 0.00 C ATOM 755 C CYS A 47 3.466 -2.721 3.803 1.00 0.00 C ATOM 756 O CYS A 47 3.099 -1.653 4.266 1.00 0.00 O ATOM 757 CB CYS A 47 2.409 -4.875 4.635 1.00 0.00 C ATOM 758 SG CYS A 47 2.170 -4.175 6.299 1.00 0.00 S ATOM 0 H CYS A 47 2.555 -5.419 2.279 1.00 0.00 H new ATOM 0 HA CYS A 47 1.437 -3.271 3.581 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.623 -5.602 4.431 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.357 -5.412 4.600 1.00 0.00 H new ATOM 0 HG CYS A 47 2.187 -5.132 7.179 1.00 0.00 H new ATOM 764 N ARG A 48 4.752 -2.921 3.467 1.00 0.00 N ATOM 765 CA ARG A 48 5.785 -1.872 3.602 1.00 0.00 C ATOM 766 C ARG A 48 5.484 -0.644 2.744 1.00 0.00 C ATOM 767 O ARG A 48 5.426 0.463 3.276 1.00 0.00 O ATOM 768 CB ARG A 48 7.187 -2.437 3.295 1.00 0.00 C ATOM 769 CG ARG A 48 8.324 -1.397 3.228 1.00 0.00 C ATOM 770 CD ARG A 48 8.467 -0.515 4.477 1.00 0.00 C ATOM 771 NE ARG A 48 8.799 -1.300 5.682 1.00 0.00 N ATOM 772 CZ ARG A 48 9.027 -0.817 6.890 1.00 0.00 C ATOM 773 NH1 ARG A 48 8.935 0.456 7.156 1.00 0.00 N ATOM 774 NH2 ARG A 48 9.357 -1.614 7.865 1.00 0.00 N ATOM 0 H ARG A 48 5.105 -3.804 3.098 1.00 0.00 H new ATOM 0 HA ARG A 48 5.769 -1.540 4.640 1.00 0.00 H new ATOM 0 HB2 ARG A 48 7.437 -3.174 4.058 1.00 0.00 H new ATOM 0 HB3 ARG A 48 7.146 -2.966 2.343 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.266 -1.920 3.060 1.00 0.00 H new ATOM 0 HG3 ARG A 48 8.158 -0.754 2.364 1.00 0.00 H new ATOM 0 HD2 ARG A 48 9.244 0.230 4.306 1.00 0.00 H new ATOM 0 HD3 ARG A 48 7.537 0.028 4.644 1.00 0.00 H new ATOM 0 HE ARG A 48 8.858 -2.312 5.571 1.00 0.00 H new ATOM 0 HH11 ARG A 48 8.680 1.114 6.419 1.00 0.00 H new ATOM 0 HH12 ARG A 48 9.118 0.794 8.101 1.00 0.00 H new ATOM 0 HH21 ARG A 48 9.441 -2.617 7.698 1.00 0.00 H new ATOM 0 HH22 ARG A 48 9.532 -1.236 8.796 1.00 0.00 H new ATOM 788 N ARG A 49 5.285 -0.812 1.433 1.00 0.00 N ATOM 789 CA ARG A 49 5.011 0.309 0.516 1.00 0.00 C ATOM 790 C ARG A 49 3.708 1.029 0.886 1.00 0.00 C ATOM 791 O ARG A 49 3.686 2.251 0.977 1.00 0.00 O ATOM 792 CB ARG A 49 5.022 -0.175 -0.948 1.00 0.00 C ATOM 793 CG ARG A 49 6.434 -0.215 -1.573 1.00 0.00 C ATOM 794 CD ARG A 49 7.286 -1.429 -1.196 1.00 0.00 C ATOM 795 NE ARG A 49 8.605 -1.389 -1.860 1.00 0.00 N ATOM 796 CZ ARG A 49 9.520 -2.341 -1.840 1.00 0.00 C ATOM 797 NH1 ARG A 49 9.355 -3.438 -1.157 1.00 0.00 N ATOM 798 NH2 ARG A 49 10.632 -2.211 -2.504 1.00 0.00 N ATOM 0 H ARG A 49 5.308 -1.723 0.975 1.00 0.00 H new ATOM 0 HA ARG A 49 5.809 1.044 0.621 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.584 -1.172 -0.996 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.388 0.481 -1.544 1.00 0.00 H new ATOM 0 HG2 ARG A 49 6.333 -0.186 -2.658 1.00 0.00 H new ATOM 0 HG3 ARG A 49 6.969 0.688 -1.278 1.00 0.00 H new ATOM 0 HD2 ARG A 49 7.422 -1.458 -0.115 1.00 0.00 H new ATOM 0 HD3 ARG A 49 6.763 -2.343 -1.476 1.00 0.00 H new ATOM 0 HE ARG A 49 8.831 -0.544 -2.385 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.501 -3.580 -0.618 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.080 -4.155 -1.161 1.00 0.00 H new ATOM 0 HH21 ARG A 49 10.805 -1.366 -3.048 1.00 0.00 H new ATOM 0 HH22 ARG A 49 11.330 -2.954 -2.480 1.00 0.00 H new ATOM 812 N LEU A 50 2.650 0.289 1.198 1.00 0.00 N ATOM 813 CA LEU A 50 1.368 0.831 1.655 1.00 0.00 C ATOM 814 C LEU A 50 1.427 1.431 3.078 1.00 0.00 C ATOM 815 O LEU A 50 0.768 2.433 3.349 1.00 0.00 O ATOM 816 CB LEU A 50 0.309 -0.272 1.518 1.00 0.00 C ATOM 817 CG LEU A 50 0.104 -0.802 0.078 1.00 0.00 C ATOM 818 CD1 LEU A 50 -0.782 -2.035 0.144 1.00 0.00 C ATOM 819 CD2 LEU A 50 -0.597 0.200 -0.825 1.00 0.00 C ATOM 0 H LEU A 50 2.656 -0.729 1.140 1.00 0.00 H new ATOM 0 HA LEU A 50 1.097 1.679 1.026 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.589 -1.107 2.161 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.642 0.110 1.888 1.00 0.00 H new ATOM 0 HG LEU A 50 1.092 -1.008 -0.333 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.939 -2.425 -0.862 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.300 -2.797 0.757 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.743 -1.769 0.584 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -0.713 -0.227 -1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.579 0.435 -0.414 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.002 1.111 -0.888 1.00 0.00 H new ATOM 831 N ASN A 51 2.275 0.916 3.972 1.00 0.00 N ATOM 832 CA ASN A 51 2.601 1.558 5.249 1.00 0.00 C ATOM 833 C ASN A 51 3.391 2.849 5.057 1.00 0.00 C ATOM 834 O ASN A 51 3.186 3.770 5.832 1.00 0.00 O ATOM 835 CB ASN A 51 3.399 0.647 6.202 1.00 0.00 C ATOM 836 CG ASN A 51 2.553 -0.345 6.980 1.00 0.00 C ATOM 837 OD1 ASN A 51 1.338 -0.243 7.080 1.00 0.00 O ATOM 838 ND2 ASN A 51 3.190 -1.297 7.623 1.00 0.00 N ATOM 0 H ASN A 51 2.761 0.031 3.828 1.00 0.00 H new ATOM 0 HA ASN A 51 1.633 1.776 5.700 1.00 0.00 H new ATOM 0 HB2 ASN A 51 4.140 0.097 5.623 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.946 1.272 6.908 1.00 0.00 H new ATOM 0 HD21 ASN A 51 2.672 -1.953 8.207 1.00 0.00 H new ATOM 0 HD22 ASN A 51 4.203 -1.380 7.538 1.00 0.00 H new ATOM 845 N THR A 52 4.255 2.967 4.047 1.00 0.00 N ATOM 846 CA THR A 52 4.896 4.247 3.691 1.00 0.00 C ATOM 847 C THR A 52 3.859 5.305 3.306 1.00 0.00 C ATOM 848 O THR A 52 3.984 6.459 3.714 1.00 0.00 O ATOM 849 CB THR A 52 5.971 4.027 2.607 1.00 0.00 C ATOM 850 OG1 THR A 52 7.176 3.686 3.265 1.00 0.00 O ATOM 851 CG2 THR A 52 6.279 5.231 1.715 1.00 0.00 C ATOM 0 H THR A 52 4.533 2.186 3.452 1.00 0.00 H new ATOM 0 HA THR A 52 5.407 4.640 4.570 1.00 0.00 H new ATOM 0 HB THR A 52 5.571 3.254 1.951 1.00 0.00 H new ATOM 0 HG1 THR A 52 7.881 3.538 2.601 1.00 0.00 H new ATOM 0 HG21 THR A 52 7.048 4.961 0.991 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.375 5.534 1.187 1.00 0.00 H new ATOM 0 HG23 THR A 52 6.634 6.058 2.330 1.00 0.00 H new ATOM 859 N LEU A 53 2.792 4.909 2.608 1.00 0.00 N ATOM 860 CA LEU A 53 1.661 5.779 2.280 1.00 0.00 C ATOM 861 C LEU A 53 0.862 6.173 3.537 1.00 0.00 C ATOM 862 O LEU A 53 0.605 7.359 3.749 1.00 0.00 O ATOM 863 CB LEU A 53 0.782 5.068 1.227 1.00 0.00 C ATOM 864 CG LEU A 53 1.322 5.006 -0.225 1.00 0.00 C ATOM 865 CD1 LEU A 53 2.820 5.232 -0.455 1.00 0.00 C ATOM 866 CD2 LEU A 53 0.951 3.704 -0.929 1.00 0.00 C ATOM 0 H LEU A 53 2.688 3.960 2.249 1.00 0.00 H new ATOM 0 HA LEU A 53 2.030 6.715 1.860 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.609 4.047 1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -0.188 5.566 1.205 1.00 0.00 H new ATOM 0 HG LEU A 53 0.818 5.875 -0.649 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.040 5.157 -1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 53 3.098 6.223 -0.096 1.00 0.00 H new ATOM 0 HD13 LEU A 53 3.389 4.477 0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.353 3.711 -1.942 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.369 2.861 -0.379 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -0.134 3.609 -0.970 1.00 0.00 H new ATOM 878 N ASN A 54 0.554 5.216 4.422 1.00 0.00 N ATOM 879 CA ASN A 54 -0.066 5.488 5.728 1.00 0.00 C ATOM 880 C ASN A 54 0.817 6.387 6.617 1.00 0.00 C ATOM 881 O ASN A 54 0.336 7.346 7.214 1.00 0.00 O ATOM 882 CB ASN A 54 -0.369 4.168 6.466 1.00 0.00 C ATOM 883 CG ASN A 54 -1.328 3.244 5.736 1.00 0.00 C ATOM 884 OD1 ASN A 54 -2.208 3.667 5.001 1.00 0.00 O ATOM 885 ND2 ASN A 54 -1.197 1.952 5.931 1.00 0.00 N ATOM 0 H ASN A 54 0.728 4.225 4.252 1.00 0.00 H new ATOM 0 HA ASN A 54 -0.996 6.022 5.533 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.568 3.638 6.635 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -0.785 4.402 7.446 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -1.830 1.300 5.469 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.462 1.601 6.545 1.00 0.00 H new ATOM 892 N LYS A 55 2.123 6.120 6.678 1.00 0.00 N ATOM 893 CA LYS A 55 3.124 6.903 7.413 1.00 0.00 C ATOM 894 C LYS A 55 3.169 8.341 6.919 1.00 0.00 C ATOM 895 O LYS A 55 3.211 9.243 7.742 1.00 0.00 O ATOM 896 CB LYS A 55 4.492 6.191 7.333 1.00 0.00 C ATOM 897 CG LYS A 55 5.681 7.009 7.878 1.00 0.00 C ATOM 898 CD LYS A 55 6.444 7.768 6.775 1.00 0.00 C ATOM 899 CE LYS A 55 7.418 6.841 6.032 1.00 0.00 C ATOM 900 NZ LYS A 55 7.864 7.430 4.742 1.00 0.00 N ATOM 0 H LYS A 55 2.531 5.319 6.197 1.00 0.00 H new ATOM 0 HA LYS A 55 2.844 6.962 8.465 1.00 0.00 H new ATOM 0 HB2 LYS A 55 4.431 5.254 7.886 1.00 0.00 H new ATOM 0 HB3 LYS A 55 4.692 5.935 6.293 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.316 7.723 8.617 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.369 6.340 8.394 1.00 0.00 H new ATOM 0 HD2 LYS A 55 5.734 8.196 6.067 1.00 0.00 H new ATOM 0 HD3 LYS A 55 6.994 8.599 7.216 1.00 0.00 H new ATOM 0 HE2 LYS A 55 8.286 6.645 6.662 1.00 0.00 H new ATOM 0 HE3 LYS A 55 6.936 5.881 5.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 8.520 6.775 4.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 7.038 7.593 4.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 8.346 8.334 4.921 1.00 0.00 H new ATOM 914 N CYS A 56 3.115 8.577 5.609 1.00 0.00 N ATOM 915 CA CYS A 56 3.062 9.934 5.066 1.00 0.00 C ATOM 916 C CYS A 56 1.726 10.638 5.396 1.00 0.00 C ATOM 917 O CYS A 56 1.704 11.839 5.675 1.00 0.00 O ATOM 918 CB CYS A 56 3.322 9.859 3.559 1.00 0.00 C ATOM 919 SG CYS A 56 4.088 11.405 2.986 1.00 0.00 S ATOM 0 H CYS A 56 3.107 7.843 4.901 1.00 0.00 H new ATOM 0 HA CYS A 56 3.834 10.545 5.534 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.974 9.015 3.335 1.00 0.00 H new ATOM 0 HB3 CYS A 56 2.386 9.688 3.028 1.00 0.00 H new ATOM 0 HG CYS A 56 4.307 11.332 1.707 1.00 0.00 H new ATOM 925 N ALA A 57 0.617 9.884 5.433 1.00 0.00 N ATOM 926 CA ALA A 57 -0.706 10.364 5.845 1.00 0.00 C ATOM 927 C ALA A 57 -0.786 10.783 7.333 1.00 0.00 C ATOM 928 O ALA A 57 -1.416 11.792 7.662 1.00 0.00 O ATOM 929 CB ALA A 57 -1.745 9.277 5.520 1.00 0.00 C ATOM 0 H ALA A 57 0.618 8.898 5.170 1.00 0.00 H new ATOM 0 HA ALA A 57 -0.915 11.275 5.285 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -2.735 9.619 5.821 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -1.740 9.077 4.448 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -1.497 8.363 6.060 1.00 0.00 H new ATOM 935 N VAL A 58 -0.125 10.036 8.227 1.00 0.00 N ATOM 936 CA VAL A 58 -0.107 10.241 9.690 1.00 0.00 C ATOM 937 C VAL A 58 1.331 10.241 10.232 1.00 0.00 C ATOM 938 O VAL A 58 1.710 9.446 11.092 1.00 0.00 O ATOM 939 CB VAL A 58 -1.063 9.284 10.444 1.00 0.00 C ATOM 940 CG1 VAL A 58 -2.516 9.751 10.297 1.00 0.00 C ATOM 941 CG2 VAL A 58 -1.002 7.822 9.986 1.00 0.00 C ATOM 0 H VAL A 58 0.439 9.235 7.942 1.00 0.00 H new ATOM 0 HA VAL A 58 -0.509 11.235 9.888 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.722 9.320 11.479 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -3.174 9.067 10.833 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -2.620 10.754 10.712 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -2.789 9.765 9.242 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -1.705 7.228 10.570 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -1.265 7.760 8.930 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.007 7.437 10.132 1.00 0.00 H new ATOM 951 N MET A 59 2.147 11.159 9.698 1.00 0.00 N ATOM 952 CA MET A 59 3.586 11.343 9.975 1.00 0.00 C ATOM 953 C MET A 59 3.904 11.971 11.361 1.00 0.00 C ATOM 954 O MET A 59 4.742 12.872 11.463 1.00 0.00 O ATOM 955 CB MET A 59 4.241 12.125 8.813 1.00 0.00 C ATOM 956 CG MET A 59 3.584 13.488 8.549 1.00 0.00 C ATOM 957 SD MET A 59 4.725 14.786 8.009 1.00 0.00 S ATOM 958 CE MET A 59 3.632 16.213 8.228 1.00 0.00 C ATOM 0 H MET A 59 1.803 11.837 9.018 1.00 0.00 H new ATOM 0 HA MET A 59 4.025 10.347 10.035 1.00 0.00 H new ATOM 0 HB2 MET A 59 5.297 12.276 9.036 1.00 0.00 H new ATOM 0 HB3 MET A 59 4.190 11.523 7.906 1.00 0.00 H new ATOM 0 HG2 MET A 59 2.812 13.363 7.790 1.00 0.00 H new ATOM 0 HG3 MET A 59 3.085 13.818 9.460 1.00 0.00 H new ATOM 0 HE1 MET A 59 4.160 17.123 7.943 1.00 0.00 H new ATOM 0 HE2 MET A 59 2.749 16.095 7.600 1.00 0.00 H new ATOM 0 HE3 MET A 59 3.328 16.282 9.272 1.00 0.00 H new ATOM 968 N LYS A 60 3.232 11.485 12.421 1.00 0.00 N ATOM 969 CA LYS A 60 3.254 11.950 13.830 1.00 0.00 C ATOM 970 C LYS A 60 2.558 13.309 14.036 1.00 0.00 C ATOM 971 O LYS A 60 1.526 13.330 14.751 1.00 0.00 O ATOM 972 CB LYS A 60 4.664 11.921 14.461 1.00 0.00 C ATOM 973 CG LYS A 60 5.272 10.534 14.741 1.00 0.00 C ATOM 974 CD LYS A 60 5.589 9.687 13.496 1.00 0.00 C ATOM 975 CE LYS A 60 6.779 8.759 13.774 1.00 0.00 C ATOM 976 NZ LYS A 60 7.056 7.848 12.632 1.00 0.00 N ATOM 0 H LYS A 60 2.605 10.689 12.310 1.00 0.00 H new ATOM 0 HA LYS A 60 2.659 11.216 14.374 1.00 0.00 H new ATOM 0 HB2 LYS A 60 5.342 12.462 13.801 1.00 0.00 H new ATOM 0 HB3 LYS A 60 4.627 12.471 15.401 1.00 0.00 H new ATOM 0 HG2 LYS A 60 6.191 10.668 15.312 1.00 0.00 H new ATOM 0 HG3 LYS A 60 4.582 9.975 15.374 1.00 0.00 H new ATOM 0 HD2 LYS A 60 4.716 9.097 13.217 1.00 0.00 H new ATOM 0 HD3 LYS A 60 5.816 10.339 12.652 1.00 0.00 H new ATOM 0 HE2 LYS A 60 7.665 9.359 13.982 1.00 0.00 H new ATOM 0 HE3 LYS A 60 6.577 8.168 14.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 7.867 7.239 12.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 6.220 7.257 12.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 7.275 8.410 11.785 1.00 0.00 H new