USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 485 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 16 SER OG : rot -78:sc= 0.976 USER MOD Set 1.2: A 33 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 20 LYS NZ :NH3+ 179:sc= 0.61 (180deg=0.082) USER MOD Set 2.2: A 21 TYR OH : rot 180:sc= 0.408 USER MOD Set 2.3: A 28 LYS NZ :NH3+ 158:sc= 1.25 (180deg=0) USER MOD Set 2.4: A 32 HIS : no HE2:sc= 1.07 K(o=3.3,f=-9.8!) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -169:sc= 0.18 (180deg=-0.125) USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 1.47 K(o=1.5,f=-1.2) USER MOD Single : A 25 ASN : amide:sc= 1.03 K(o=1,f=-0.026) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -149:sc= 1.16 (180deg=0.139!) USER MOD Single : A 36 ASN : amide:sc= -0.968 K(o=-0.97,f=-2.3) USER MOD Single : A 37 ASN : amide:sc= 0.23 K(o=0.23,f=-5.1!) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.162 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 174:sc= 0.899 (180deg=0.828) USER MOD Single : A 49 THR OG1 : rot 29:sc= 1.23 USER MOD Single : A 50 MET CE :methyl -153:sc= 0 (180deg=-0.104) USER MOD Single : A 51 LYS NZ :NH3+ -110:sc= 0.871 (180deg=-0.213) USER MOD Single : A 52 LYS NZ :NH3+ -169:sc= -0.0209 (180deg=-0.217) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.140 13.551 5.839 1.00 0.00 N ATOM 2 CA ARG A 1 -16.874 13.988 4.636 1.00 0.00 C ATOM 3 C ARG A 1 -16.736 12.936 3.530 1.00 0.00 C ATOM 4 O ARG A 1 -17.729 12.338 3.123 1.00 0.00 O ATOM 5 CB ARG A 1 -16.361 15.359 4.161 1.00 0.00 C ATOM 6 CG ARG A 1 -17.400 16.027 3.247 1.00 0.00 C ATOM 7 CD ARG A 1 -18.422 16.809 4.085 1.00 0.00 C ATOM 8 NE ARG A 1 -17.806 17.986 4.719 1.00 0.00 N ATOM 9 CZ ARG A 1 -17.578 19.146 4.071 1.00 0.00 C ATOM 10 NH1 ARG A 1 -17.893 19.273 2.774 1.00 0.00 N ATOM 11 NH2 ARG A 1 -17.033 20.178 4.728 1.00 0.00 N ATOM 0 H1 ARG A 1 -16.238 14.269 6.585 1.00 0.00 H new ATOM 0 H2 ARG A 1 -16.530 12.647 6.175 1.00 0.00 H new ATOM 0 H3 ARG A 1 -15.134 13.428 5.606 1.00 0.00 H new ATOM 0 HA ARG A 1 -17.931 14.093 4.883 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -16.158 15.997 5.021 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -15.419 15.237 3.625 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -16.901 16.699 2.549 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -17.911 15.270 2.651 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -19.249 17.127 3.450 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -18.841 16.158 4.852 1.00 0.00 H new ATOM 0 HE ARG A 1 -17.537 17.920 5.701 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -18.308 18.489 2.271 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -17.718 20.154 2.290 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -16.792 20.084 5.715 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -16.859 21.057 4.242 1.00 0.00 H new ATOM 27 N LYS A 2 -15.496 12.719 3.057 1.00 0.00 N ATOM 28 CA LYS A 2 -15.187 11.723 2.029 1.00 0.00 C ATOM 29 C LYS A 2 -13.713 11.846 1.649 1.00 0.00 C ATOM 30 O LYS A 2 -13.130 12.923 1.774 1.00 0.00 O ATOM 31 CB LYS A 2 -16.079 11.898 0.785 1.00 0.00 C ATOM 32 CG LYS A 2 -16.112 13.367 0.332 1.00 0.00 C ATOM 33 CD LYS A 2 -17.107 13.530 -0.827 1.00 0.00 C ATOM 34 CE LYS A 2 -18.473 13.995 -0.298 1.00 0.00 C ATOM 35 NZ LYS A 2 -19.088 12.987 0.589 1.00 0.00 N ATOM 0 H LYS A 2 -14.679 13.235 3.383 1.00 0.00 H new ATOM 0 HA LYS A 2 -15.386 10.730 2.431 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -15.705 11.272 -0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -17.091 11.560 1.008 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.401 14.008 1.165 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -15.117 13.683 0.017 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.723 14.254 -1.546 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -17.218 12.583 -1.356 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -18.353 14.932 0.245 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -19.139 14.196 -1.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -20.078 13.247 0.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -19.056 12.054 0.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -18.564 12.949 1.487 1.00 0.00 H new ATOM 49 N ARG A 3 -13.115 10.742 1.184 1.00 0.00 N ATOM 50 CA ARG A 3 -11.716 10.731 0.781 1.00 0.00 C ATOM 51 C ARG A 3 -11.462 9.537 -0.142 1.00 0.00 C ATOM 52 O ARG A 3 -10.708 8.627 0.201 1.00 0.00 O ATOM 53 CB ARG A 3 -10.820 10.676 2.032 1.00 0.00 C ATOM 54 CG ARG A 3 -9.380 11.067 1.672 1.00 0.00 C ATOM 55 CD ARG A 3 -9.249 12.595 1.631 1.00 0.00 C ATOM 56 NE ARG A 3 -7.875 13.001 1.299 1.00 0.00 N ATOM 57 CZ ARG A 3 -6.877 13.046 2.202 1.00 0.00 C ATOM 58 NH1 ARG A 3 -7.092 12.670 3.472 1.00 0.00 N ATOM 59 NH2 ARG A 3 -5.662 13.468 1.830 1.00 0.00 N ATOM 0 H ARG A 3 -13.587 9.844 1.080 1.00 0.00 H new ATOM 0 HA ARG A 3 -11.476 11.642 0.233 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -11.207 11.351 2.795 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.837 9.672 2.456 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.687 10.653 2.405 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.110 10.644 0.704 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.940 13.002 0.893 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.531 13.013 2.597 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.667 13.262 0.335 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.016 12.347 3.759 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.331 12.707 4.150 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.495 13.754 0.865 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -4.904 13.503 2.511 1.00 0.00 H new ATOM 73 N GLN A 4 -12.098 9.547 -1.320 1.00 0.00 N ATOM 74 CA GLN A 4 -11.937 8.481 -2.294 1.00 0.00 C ATOM 75 C GLN A 4 -10.523 8.537 -2.869 1.00 0.00 C ATOM 76 O GLN A 4 -10.231 9.368 -3.727 1.00 0.00 O ATOM 77 CB GLN A 4 -12.994 8.639 -3.395 1.00 0.00 C ATOM 78 CG GLN A 4 -12.932 7.446 -4.356 1.00 0.00 C ATOM 79 CD GLN A 4 -13.993 7.561 -5.447 1.00 0.00 C ATOM 80 OE1 GLN A 4 -14.843 8.446 -5.404 1.00 0.00 O ATOM 81 NE2 GLN A 4 -13.942 6.662 -6.428 1.00 0.00 N ATOM 0 H GLN A 4 -12.731 10.290 -1.615 1.00 0.00 H new ATOM 0 HA GLN A 4 -12.077 7.508 -1.822 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -13.987 8.707 -2.950 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -12.825 9.567 -3.942 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -11.943 7.393 -4.811 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -13.077 6.520 -3.800 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -13.218 5.943 -6.424 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -14.627 6.692 -7.183 1.00 0.00 H new ATOM 90 N ALA A 5 -9.645 7.650 -2.385 1.00 0.00 N ATOM 91 CA ALA A 5 -8.261 7.602 -2.837 1.00 0.00 C ATOM 92 C ALA A 5 -7.702 6.191 -2.661 1.00 0.00 C ATOM 93 O ALA A 5 -7.117 5.639 -3.591 1.00 0.00 O ATOM 94 CB ALA A 5 -7.434 8.616 -2.042 1.00 0.00 C ATOM 0 H ALA A 5 -9.877 6.954 -1.676 1.00 0.00 H new ATOM 0 HA ALA A 5 -8.212 7.858 -3.895 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.397 8.583 -2.377 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.835 9.617 -2.201 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.480 8.371 -0.981 1.00 0.00 H new ATOM 100 N TRP A 6 -7.880 5.613 -1.463 1.00 0.00 N ATOM 101 CA TRP A 6 -7.387 4.275 -1.156 1.00 0.00 C ATOM 102 C TRP A 6 -8.472 3.465 -0.459 1.00 0.00 C ATOM 103 O TRP A 6 -9.183 3.988 0.398 1.00 0.00 O ATOM 104 CB TRP A 6 -6.147 4.385 -0.268 1.00 0.00 C ATOM 105 CG TRP A 6 -4.851 4.364 -1.008 1.00 0.00 C ATOM 106 CD1 TRP A 6 -4.396 5.327 -1.830 1.00 0.00 C ATOM 107 CD2 TRP A 6 -3.819 3.335 -1.012 1.00 0.00 C ATOM 108 NE1 TRP A 6 -3.167 4.995 -2.344 1.00 0.00 N ATOM 109 CE2 TRP A 6 -2.756 3.762 -1.869 1.00 0.00 C ATOM 110 CE3 TRP A 6 -3.664 2.082 -0.374 1.00 0.00 C ATOM 111 CZ2 TRP A 6 -1.608 2.992 -2.078 1.00 0.00 C ATOM 112 CZ3 TRP A 6 -2.507 1.303 -0.583 1.00 0.00 C ATOM 113 CH2 TRP A 6 -1.483 1.757 -1.433 1.00 0.00 C ATOM 0 H TRP A 6 -8.368 6.063 -0.688 1.00 0.00 H new ATOM 0 HA TRP A 6 -7.119 3.764 -2.081 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.208 5.310 0.306 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -6.155 3.564 0.449 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.927 6.240 -2.056 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -2.631 5.577 -2.987 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.441 1.717 0.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.825 3.347 -2.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.407 0.349 -0.086 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.601 1.153 -1.588 1.00 0.00 H new ATOM 124 N LEU A 7 -8.593 2.183 -0.829 1.00 0.00 N ATOM 125 CA LEU A 7 -9.583 1.297 -0.239 1.00 0.00 C ATOM 126 C LEU A 7 -9.020 0.670 1.035 1.00 0.00 C ATOM 127 O LEU A 7 -7.806 0.518 1.176 1.00 0.00 O ATOM 128 CB LEU A 7 -9.957 0.199 -1.246 1.00 0.00 C ATOM 129 CG LEU A 7 -10.541 0.812 -2.530 1.00 0.00 C ATOM 130 CD1 LEU A 7 -10.665 -0.277 -3.599 1.00 0.00 C ATOM 131 CD2 LEU A 7 -11.928 1.402 -2.250 1.00 0.00 C ATOM 0 H LEU A 7 -8.009 1.742 -1.540 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.476 1.869 0.013 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.075 -0.394 -1.489 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -10.683 -0.479 -0.798 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.879 1.604 -2.879 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.079 0.154 -4.511 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.680 -0.694 -3.809 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -11.324 -1.067 -3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.332 1.833 -3.166 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.593 0.615 -1.896 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.846 2.178 -1.489 1.00 0.00 H new ATOM 143 N TRP A 8 -9.912 0.303 1.963 1.00 0.00 N ATOM 144 CA TRP A 8 -9.519 -0.326 3.214 1.00 0.00 C ATOM 145 C TRP A 8 -8.764 -1.628 2.928 1.00 0.00 C ATOM 146 O TRP A 8 -7.828 -1.975 3.647 1.00 0.00 O ATOM 147 CB TRP A 8 -10.770 -0.589 4.070 1.00 0.00 C ATOM 148 CG TRP A 8 -11.480 -1.885 3.793 1.00 0.00 C ATOM 149 CD1 TRP A 8 -11.542 -2.933 4.634 1.00 0.00 C ATOM 150 CD2 TRP A 8 -12.228 -2.302 2.605 1.00 0.00 C ATOM 151 NE1 TRP A 8 -12.259 -3.967 4.083 1.00 0.00 N ATOM 152 CE2 TRP A 8 -12.708 -3.635 2.818 1.00 0.00 C ATOM 153 CE3 TRP A 8 -12.554 -1.700 1.364 1.00 0.00 C ATOM 154 CZ2 TRP A 8 -13.458 -4.325 1.862 1.00 0.00 C ATOM 155 CZ3 TRP A 8 -13.309 -2.395 0.397 1.00 0.00 C ATOM 156 CH2 TRP A 8 -13.758 -3.704 0.645 1.00 0.00 C ATOM 0 H TRP A 8 -10.918 0.436 1.862 1.00 0.00 H new ATOM 0 HA TRP A 8 -8.853 0.337 3.767 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -10.481 -0.570 5.121 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -11.473 0.230 3.918 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -11.088 -2.958 5.614 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -12.436 -4.859 4.545 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -12.219 -0.694 1.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -13.803 -5.329 2.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -13.544 -1.917 -0.543 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -14.334 -4.229 -0.103 1.00 0.00 H new ATOM 167 N GLU A 9 -9.173 -2.343 1.872 1.00 0.00 N ATOM 168 CA GLU A 9 -8.533 -3.585 1.488 1.00 0.00 C ATOM 169 C GLU A 9 -7.093 -3.304 1.070 1.00 0.00 C ATOM 170 O GLU A 9 -6.175 -3.956 1.546 1.00 0.00 O ATOM 171 CB GLU A 9 -9.318 -4.227 0.342 1.00 0.00 C ATOM 172 CG GLU A 9 -8.840 -5.668 0.130 1.00 0.00 C ATOM 173 CD GLU A 9 -8.861 -6.039 -1.346 1.00 0.00 C ATOM 174 OE1 GLU A 9 -9.896 -5.761 -1.992 1.00 0.00 O ATOM 175 OE2 GLU A 9 -7.843 -6.594 -1.810 1.00 0.00 O ATOM 0 H GLU A 9 -9.951 -2.071 1.271 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.521 -4.276 2.331 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -10.384 -4.217 0.569 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.181 -3.650 -0.573 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.829 -5.781 0.523 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.478 -6.352 0.690 1.00 0.00 H new ATOM 182 N GLU A 10 -6.905 -2.323 0.179 1.00 0.00 N ATOM 183 CA GLU A 10 -5.582 -1.949 -0.301 1.00 0.00 C ATOM 184 C GLU A 10 -4.693 -1.558 0.879 1.00 0.00 C ATOM 185 O GLU A 10 -3.531 -1.954 0.939 1.00 0.00 O ATOM 186 CB GLU A 10 -5.713 -0.788 -1.290 1.00 0.00 C ATOM 187 CG GLU A 10 -6.435 -1.265 -2.555 1.00 0.00 C ATOM 188 CD GLU A 10 -6.652 -0.111 -3.524 1.00 0.00 C ATOM 189 OE1 GLU A 10 -7.165 0.936 -3.063 1.00 0.00 O ATOM 190 OE2 GLU A 10 -6.297 -0.291 -4.709 1.00 0.00 O ATOM 0 H GLU A 10 -7.664 -1.773 -0.223 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.121 -2.795 -0.810 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.266 0.032 -0.832 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.726 -0.403 -1.546 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.850 -2.047 -3.039 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.395 -1.705 -2.286 1.00 0.00 H new ATOM 197 N ASP A 11 -5.244 -0.782 1.818 1.00 0.00 N ATOM 198 CA ASP A 11 -4.507 -0.353 2.996 1.00 0.00 C ATOM 199 C ASP A 11 -4.038 -1.577 3.791 1.00 0.00 C ATOM 200 O ASP A 11 -2.885 -1.639 4.221 1.00 0.00 O ATOM 201 CB ASP A 11 -5.408 0.547 3.846 1.00 0.00 C ATOM 202 CG ASP A 11 -4.611 1.233 4.943 1.00 0.00 C ATOM 203 OD1 ASP A 11 -3.851 2.158 4.593 1.00 0.00 O ATOM 204 OD2 ASP A 11 -4.776 0.825 6.111 1.00 0.00 O ATOM 0 H ASP A 11 -6.204 -0.440 1.778 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.623 0.213 2.701 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.881 1.297 3.212 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.208 -0.047 4.289 1.00 0.00 H new ATOM 209 N LYS A 12 -4.936 -2.553 3.978 1.00 0.00 N ATOM 210 CA LYS A 12 -4.616 -3.780 4.695 1.00 0.00 C ATOM 211 C LYS A 12 -3.534 -4.557 3.938 1.00 0.00 C ATOM 212 O LYS A 12 -2.561 -5.009 4.537 1.00 0.00 O ATOM 213 CB LYS A 12 -5.890 -4.622 4.838 1.00 0.00 C ATOM 214 CG LYS A 12 -5.660 -5.767 5.832 1.00 0.00 C ATOM 215 CD LYS A 12 -6.780 -6.809 5.701 1.00 0.00 C ATOM 216 CE LYS A 12 -8.144 -6.162 5.981 1.00 0.00 C ATOM 217 NZ LYS A 12 -9.212 -7.178 6.037 1.00 0.00 N ATOM 0 H LYS A 12 -5.896 -2.509 3.637 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.234 -3.542 5.688 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.713 -3.994 5.180 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.179 -5.026 3.868 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.693 -6.234 5.644 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.633 -5.376 6.849 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.772 -7.238 4.699 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.608 -7.628 6.399 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.105 -5.618 6.925 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.371 -5.434 5.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.123 -6.714 6.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.262 -7.679 5.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.005 -7.858 6.796 1.00 0.00 H new ATOM 231 N ASN A 13 -3.716 -4.708 2.619 1.00 0.00 N ATOM 232 CA ASN A 13 -2.777 -5.429 1.768 1.00 0.00 C ATOM 233 C ASN A 13 -1.384 -4.816 1.889 1.00 0.00 C ATOM 234 O ASN A 13 -0.394 -5.534 1.985 1.00 0.00 O ATOM 235 CB ASN A 13 -3.258 -5.368 0.309 1.00 0.00 C ATOM 236 CG ASN A 13 -4.584 -6.103 0.112 1.00 0.00 C ATOM 237 OD1 ASN A 13 -5.056 -6.798 1.010 1.00 0.00 O ATOM 238 ND2 ASN A 13 -5.184 -5.945 -1.070 1.00 0.00 N ATOM 0 H ASN A 13 -4.521 -4.331 2.118 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.728 -6.470 2.086 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.373 -4.327 0.008 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.501 -5.806 -0.341 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.072 -6.411 -1.258 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.755 -5.358 -1.785 1.00 0.00 H new ATOM 245 N LEU A 14 -1.320 -3.482 1.880 1.00 0.00 N ATOM 246 CA LEU A 14 -0.061 -2.760 1.973 1.00 0.00 C ATOM 247 C LEU A 14 0.585 -3.016 3.327 1.00 0.00 C ATOM 248 O LEU A 14 1.758 -3.361 3.398 1.00 0.00 O ATOM 249 CB LEU A 14 -0.340 -1.261 1.770 1.00 0.00 C ATOM 250 CG LEU A 14 0.956 -0.438 1.861 1.00 0.00 C ATOM 251 CD1 LEU A 14 1.791 -0.628 0.590 1.00 0.00 C ATOM 252 CD2 LEU A 14 0.597 1.039 2.015 1.00 0.00 C ATOM 0 H LEU A 14 -2.140 -2.879 1.808 1.00 0.00 H new ATOM 0 HA LEU A 14 0.630 -3.104 1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.807 -1.103 0.798 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.048 -0.915 2.523 1.00 0.00 H new ATOM 0 HG LEU A 14 1.537 -0.774 2.720 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.706 -0.041 0.665 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.044 -1.682 0.475 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.217 -0.296 -0.275 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.510 1.631 2.080 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.015 1.364 1.152 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.009 1.178 2.922 1.00 0.00 H new ATOM 264 N ARG A 15 -0.183 -2.840 4.400 1.00 0.00 N ATOM 265 CA ARG A 15 0.319 -3.011 5.749 1.00 0.00 C ATOM 266 C ARG A 15 0.859 -4.429 5.955 1.00 0.00 C ATOM 267 O ARG A 15 2.008 -4.599 6.360 1.00 0.00 O ATOM 268 CB ARG A 15 -0.811 -2.690 6.729 1.00 0.00 C ATOM 269 CG ARG A 15 -0.284 -2.691 8.167 1.00 0.00 C ATOM 270 CD ARG A 15 -1.354 -2.130 9.115 1.00 0.00 C ATOM 271 NE ARG A 15 -1.595 -0.694 8.866 1.00 0.00 N ATOM 272 CZ ARG A 15 -2.598 -0.217 8.091 1.00 0.00 C ATOM 273 NH1 ARG A 15 -3.472 -1.047 7.507 1.00 0.00 N ATOM 274 NH2 ARG A 15 -2.721 1.101 7.898 1.00 0.00 N ATOM 0 H ARG A 15 -1.167 -2.576 4.352 1.00 0.00 H new ATOM 0 HA ARG A 15 1.152 -2.331 5.926 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.241 -1.717 6.493 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.610 -3.425 6.627 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.017 -3.705 8.465 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.623 -2.090 8.232 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.284 -2.684 8.986 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.038 -2.274 10.148 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.967 -0.020 9.305 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.388 -2.054 7.643 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.222 -0.672 6.926 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.060 1.744 8.334 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.476 1.463 7.315 1.00 0.00 H new ATOM 288 N SER A 16 0.034 -5.444 5.680 1.00 0.00 N ATOM 289 CA SER A 16 0.432 -6.835 5.863 1.00 0.00 C ATOM 290 C SER A 16 1.594 -7.189 4.933 1.00 0.00 C ATOM 291 O SER A 16 2.558 -7.820 5.360 1.00 0.00 O ATOM 292 CB SER A 16 -0.769 -7.753 5.606 1.00 0.00 C ATOM 293 OG SER A 16 -1.297 -7.514 4.318 1.00 0.00 O ATOM 0 H SER A 16 -0.916 -5.323 5.329 1.00 0.00 H new ATOM 0 HA SER A 16 0.770 -6.976 6.890 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.465 -8.796 5.695 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.537 -7.580 6.360 1.00 0.00 H new ATOM 0 HG SER A 16 -1.841 -6.699 4.333 1.00 0.00 H new ATOM 299 N GLY A 17 1.500 -6.786 3.662 1.00 0.00 N ATOM 300 CA GLY A 17 2.526 -7.081 2.678 1.00 0.00 C ATOM 301 C GLY A 17 3.872 -6.492 3.091 1.00 0.00 C ATOM 302 O GLY A 17 4.851 -7.221 3.224 1.00 0.00 O ATOM 0 H GLY A 17 0.713 -6.250 3.296 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.620 -8.160 2.559 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.231 -6.678 1.709 1.00 0.00 H new ATOM 306 N VAL A 18 3.921 -5.172 3.287 1.00 0.00 N ATOM 307 CA VAL A 18 5.155 -4.489 3.658 1.00 0.00 C ATOM 308 C VAL A 18 5.703 -5.058 4.969 1.00 0.00 C ATOM 309 O VAL A 18 6.910 -5.197 5.118 1.00 0.00 O ATOM 310 CB VAL A 18 4.895 -2.981 3.778 1.00 0.00 C ATOM 311 CG1 VAL A 18 6.141 -2.293 4.333 1.00 0.00 C ATOM 312 CG2 VAL A 18 4.574 -2.399 2.396 1.00 0.00 C ATOM 0 H VAL A 18 3.114 -4.555 3.193 1.00 0.00 H new ATOM 0 HA VAL A 18 5.904 -4.651 2.883 1.00 0.00 H new ATOM 0 HB VAL A 18 4.051 -2.815 4.448 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.958 -1.222 4.419 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.374 -2.701 5.316 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.981 -2.464 3.660 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.390 -1.328 2.486 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.417 -2.567 1.726 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.687 -2.887 1.993 1.00 0.00 H new ATOM 322 N ARG A 19 4.819 -5.390 5.913 1.00 0.00 N ATOM 323 CA ARG A 19 5.238 -5.951 7.189 1.00 0.00 C ATOM 324 C ARG A 19 5.898 -7.319 6.971 1.00 0.00 C ATOM 325 O ARG A 19 6.901 -7.633 7.610 1.00 0.00 O ATOM 326 CB ARG A 19 4.012 -6.065 8.110 1.00 0.00 C ATOM 327 CG ARG A 19 4.355 -6.826 9.400 1.00 0.00 C ATOM 328 CD ARG A 19 5.418 -6.071 10.202 1.00 0.00 C ATOM 329 NE ARG A 19 5.601 -6.683 11.524 1.00 0.00 N ATOM 330 CZ ARG A 19 6.485 -6.230 12.428 1.00 0.00 C ATOM 331 NH1 ARG A 19 7.263 -5.178 12.139 1.00 0.00 N ATOM 332 NH2 ARG A 19 6.589 -6.831 13.621 1.00 0.00 N ATOM 0 H ARG A 19 3.810 -5.278 5.813 1.00 0.00 H new ATOM 0 HA ARG A 19 5.974 -5.299 7.660 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.647 -5.069 8.359 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.206 -6.578 7.585 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.457 -6.952 10.004 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.717 -7.824 9.155 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.363 -6.077 9.659 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.122 -5.028 10.316 1.00 0.00 H new ATOM 0 HE ARG A 19 5.029 -7.492 11.768 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.184 -4.720 11.231 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.934 -4.835 12.827 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.997 -7.632 13.842 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.260 -6.488 14.308 1.00 0.00 H new ATOM 346 N LYS A 20 5.327 -8.133 6.072 1.00 0.00 N ATOM 347 CA LYS A 20 5.831 -9.471 5.801 1.00 0.00 C ATOM 348 C LYS A 20 7.151 -9.419 5.023 1.00 0.00 C ATOM 349 O LYS A 20 8.168 -9.923 5.496 1.00 0.00 O ATOM 350 CB LYS A 20 4.766 -10.248 5.014 1.00 0.00 C ATOM 351 CG LYS A 20 5.179 -11.720 4.890 1.00 0.00 C ATOM 352 CD LYS A 20 4.175 -12.474 4.008 1.00 0.00 C ATOM 353 CE LYS A 20 4.420 -12.136 2.532 1.00 0.00 C ATOM 354 NZ LYS A 20 3.601 -12.984 1.646 1.00 0.00 N ATOM 0 H LYS A 20 4.508 -7.877 5.520 1.00 0.00 H new ATOM 0 HA LYS A 20 6.034 -9.977 6.745 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.802 -10.173 5.518 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.643 -9.811 4.023 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.178 -11.791 4.460 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.224 -12.178 5.878 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.274 -13.548 4.165 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.157 -12.203 4.288 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.186 -11.087 2.353 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.475 -12.272 2.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.775 -12.721 0.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.855 -13.982 1.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.594 -12.848 1.868 1.00 0.00 H new ATOM 368 N TYR A 21 7.131 -8.823 3.823 1.00 0.00 N ATOM 369 CA TYR A 21 8.312 -8.759 2.966 1.00 0.00 C ATOM 370 C TYR A 21 9.368 -7.831 3.565 1.00 0.00 C ATOM 371 O TYR A 21 10.559 -8.138 3.512 1.00 0.00 O ATOM 372 CB TYR A 21 7.899 -8.278 1.572 1.00 0.00 C ATOM 373 CG TYR A 21 6.976 -9.243 0.854 1.00 0.00 C ATOM 374 CD1 TYR A 21 7.441 -10.518 0.486 1.00 0.00 C ATOM 375 CD2 TYR A 21 5.653 -8.869 0.560 1.00 0.00 C ATOM 376 CE1 TYR A 21 6.582 -11.418 -0.169 1.00 0.00 C ATOM 377 CE2 TYR A 21 4.799 -9.767 -0.100 1.00 0.00 C ATOM 378 CZ TYR A 21 5.261 -11.041 -0.461 1.00 0.00 C ATOM 379 OH TYR A 21 4.421 -11.920 -1.080 1.00 0.00 O ATOM 0 H TYR A 21 6.303 -8.378 3.427 1.00 0.00 H new ATOM 0 HA TYR A 21 8.751 -9.754 2.888 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.404 -7.311 1.661 1.00 0.00 H new ATOM 0 HB3 TYR A 21 8.794 -8.124 0.968 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.458 -10.806 0.707 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.293 -7.890 0.842 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.938 -12.399 -0.447 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.785 -9.476 -0.330 1.00 0.00 H new ATOM 0 HH TYR A 21 3.544 -11.501 -1.207 1.00 0.00 H new ATOM 389 N GLY A 22 8.929 -6.701 4.127 1.00 0.00 N ATOM 390 CA GLY A 22 9.823 -5.722 4.726 1.00 0.00 C ATOM 391 C GLY A 22 9.756 -4.414 3.946 1.00 0.00 C ATOM 392 O GLY A 22 9.548 -4.421 2.729 1.00 0.00 O ATOM 0 H GLY A 22 7.943 -6.445 4.176 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.545 -5.550 5.766 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.844 -6.103 4.728 1.00 0.00 H new ATOM 396 N GLU A 23 9.936 -3.286 4.643 1.00 0.00 N ATOM 397 CA GLU A 23 9.920 -1.981 4.005 1.00 0.00 C ATOM 398 C GLU A 23 11.050 -1.921 2.979 1.00 0.00 C ATOM 399 O GLU A 23 12.207 -2.172 3.311 1.00 0.00 O ATOM 400 CB GLU A 23 10.062 -0.893 5.073 1.00 0.00 C ATOM 401 CG GLU A 23 9.877 0.489 4.433 1.00 0.00 C ATOM 402 CD GLU A 23 9.758 1.583 5.492 1.00 0.00 C ATOM 403 OE1 GLU A 23 9.362 1.241 6.630 1.00 0.00 O ATOM 404 OE2 GLU A 23 10.059 2.746 5.142 1.00 0.00 O ATOM 0 H GLU A 23 10.094 -3.259 5.650 1.00 0.00 H new ATOM 0 HA GLU A 23 8.977 -1.815 3.485 1.00 0.00 H new ATOM 0 HB2 GLU A 23 9.321 -1.042 5.859 1.00 0.00 H new ATOM 0 HB3 GLU A 23 11.043 -0.958 5.543 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.722 0.704 3.779 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.983 0.486 3.809 1.00 0.00 H new ATOM 411 N GLY A 24 10.699 -1.602 1.727 1.00 0.00 N ATOM 412 CA GLY A 24 11.652 -1.562 0.628 1.00 0.00 C ATOM 413 C GLY A 24 11.077 -2.323 -0.562 1.00 0.00 C ATOM 414 O GLY A 24 11.319 -1.962 -1.711 1.00 0.00 O ATOM 0 H GLY A 24 9.745 -1.366 1.455 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.860 -0.529 0.348 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.599 -2.006 0.936 1.00 0.00 H new ATOM 418 N ASN A 25 10.305 -3.380 -0.276 1.00 0.00 N ATOM 419 CA ASN A 25 9.662 -4.174 -1.307 1.00 0.00 C ATOM 420 C ASN A 25 8.404 -3.445 -1.774 1.00 0.00 C ATOM 421 O ASN A 25 7.616 -2.998 -0.946 1.00 0.00 O ATOM 422 CB ASN A 25 9.304 -5.554 -0.738 1.00 0.00 C ATOM 423 CG ASN A 25 10.552 -6.319 -0.299 1.00 0.00 C ATOM 424 OD1 ASN A 25 11.114 -7.085 -1.074 1.00 0.00 O ATOM 425 ND2 ASN A 25 10.978 -6.111 0.946 1.00 0.00 N ATOM 0 H ASN A 25 10.115 -3.700 0.674 1.00 0.00 H new ATOM 0 HA ASN A 25 10.333 -4.311 -2.155 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.631 -5.435 0.111 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.768 -6.132 -1.491 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.805 -6.599 1.290 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.477 -5.464 1.555 1.00 0.00 H new ATOM 432 N TRP A 26 8.215 -3.324 -3.095 1.00 0.00 N ATOM 433 CA TRP A 26 7.042 -2.656 -3.656 1.00 0.00 C ATOM 434 C TRP A 26 6.485 -3.501 -4.802 1.00 0.00 C ATOM 435 O TRP A 26 5.345 -3.957 -4.743 1.00 0.00 O ATOM 436 CB TRP A 26 7.419 -1.246 -4.135 1.00 0.00 C ATOM 437 CG TRP A 26 8.272 -0.462 -3.179 1.00 0.00 C ATOM 438 CD1 TRP A 26 9.512 -0.012 -3.432 1.00 0.00 C ATOM 439 CD2 TRP A 26 7.977 -0.030 -1.811 1.00 0.00 C ATOM 440 NE1 TRP A 26 10.029 0.651 -2.346 1.00 0.00 N ATOM 441 CE2 TRP A 26 9.120 0.671 -1.305 1.00 0.00 C ATOM 442 CE3 TRP A 26 6.871 -0.159 -0.936 1.00 0.00 C ATOM 443 CZ2 TRP A 26 9.163 1.204 -0.013 1.00 0.00 C ATOM 444 CZ3 TRP A 26 6.911 0.380 0.369 1.00 0.00 C ATOM 445 CH2 TRP A 26 8.055 1.059 0.828 1.00 0.00 C ATOM 0 H TRP A 26 8.865 -3.683 -3.794 1.00 0.00 H new ATOM 0 HA TRP A 26 6.271 -2.553 -2.892 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.946 -1.329 -5.085 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.504 -0.686 -4.326 1.00 0.00 H new ATOM 0 HD1 TRP A 26 10.034 -0.153 -4.367 1.00 0.00 H new ATOM 0 HE1 TRP A 26 10.958 1.072 -2.312 1.00 0.00 H new ATOM 0 HE3 TRP A 26 5.984 -0.677 -1.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 10.045 1.723 0.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 6.056 0.270 1.020 1.00 0.00 H new ATOM 0 HH2 TRP A 26 8.077 1.467 1.828 1.00 0.00 H new ATOM 456 N SER A 27 7.299 -3.714 -5.843 1.00 0.00 N ATOM 457 CA SER A 27 6.899 -4.525 -6.983 1.00 0.00 C ATOM 458 C SER A 27 6.619 -5.952 -6.515 1.00 0.00 C ATOM 459 O SER A 27 5.584 -6.524 -6.842 1.00 0.00 O ATOM 460 CB SER A 27 8.011 -4.503 -8.033 1.00 0.00 C ATOM 461 OG SER A 27 7.620 -5.268 -9.152 1.00 0.00 O ATOM 0 H SER A 27 8.242 -3.331 -5.913 1.00 0.00 H new ATOM 0 HA SER A 27 5.990 -4.123 -7.431 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.219 -3.477 -8.336 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.932 -4.903 -7.610 1.00 0.00 H new ATOM 0 HG SER A 27 8.333 -5.252 -9.825 1.00 0.00 H new ATOM 467 N LYS A 28 7.554 -6.516 -5.737 1.00 0.00 N ATOM 468 CA LYS A 28 7.423 -7.864 -5.202 1.00 0.00 C ATOM 469 C LYS A 28 6.063 -8.025 -4.519 1.00 0.00 C ATOM 470 O LYS A 28 5.401 -9.046 -4.686 1.00 0.00 O ATOM 471 CB LYS A 28 8.576 -8.111 -4.213 1.00 0.00 C ATOM 472 CG LYS A 28 8.393 -9.441 -3.463 1.00 0.00 C ATOM 473 CD LYS A 28 8.385 -10.614 -4.449 1.00 0.00 C ATOM 474 CE LYS A 28 8.489 -11.930 -3.676 1.00 0.00 C ATOM 475 NZ LYS A 28 8.317 -13.085 -4.573 1.00 0.00 N ATOM 0 H LYS A 28 8.417 -6.046 -5.466 1.00 0.00 H new ATOM 0 HA LYS A 28 7.478 -8.599 -6.005 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.524 -8.122 -4.751 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.626 -7.291 -3.497 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.198 -9.571 -2.739 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.459 -9.423 -2.901 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.470 -10.599 -5.041 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.218 -10.523 -5.146 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.459 -11.990 -3.182 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.731 -11.957 -2.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.746 -13.928 -4.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.303 -13.254 -4.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.781 -12.890 -5.483 1.00 0.00 H new ATOM 489 N ILE A 29 5.651 -7.011 -3.752 1.00 0.00 N ATOM 490 CA ILE A 29 4.384 -7.048 -3.045 1.00 0.00 C ATOM 491 C ILE A 29 3.230 -7.042 -4.047 1.00 0.00 C ATOM 492 O ILE A 29 2.338 -7.879 -3.962 1.00 0.00 O ATOM 493 CB ILE A 29 4.281 -5.845 -2.092 1.00 0.00 C ATOM 494 CG1 ILE A 29 5.579 -5.719 -1.276 1.00 0.00 C ATOM 495 CG2 ILE A 29 3.081 -6.045 -1.157 1.00 0.00 C ATOM 496 CD1 ILE A 29 5.372 -4.797 -0.072 1.00 0.00 C ATOM 0 H ILE A 29 6.185 -6.154 -3.610 1.00 0.00 H new ATOM 0 HA ILE A 29 4.327 -7.963 -2.455 1.00 0.00 H new ATOM 0 HB ILE A 29 4.139 -4.929 -2.666 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.898 -6.704 -0.936 1.00 0.00 H new ATOM 0 HG13 ILE A 29 6.376 -5.327 -1.908 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.003 -5.195 -0.479 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.168 -6.123 -1.748 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.218 -6.959 -0.579 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.302 -4.721 0.492 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.076 -3.807 -0.419 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.591 -5.206 0.569 1.00 0.00 H new ATOM 508 N LEU A 30 3.251 -6.091 -4.988 1.00 0.00 N ATOM 509 CA LEU A 30 2.190 -5.951 -5.981 1.00 0.00 C ATOM 510 C LEU A 30 2.022 -7.238 -6.801 1.00 0.00 C ATOM 511 O LEU A 30 0.909 -7.575 -7.197 1.00 0.00 O ATOM 512 CB LEU A 30 2.514 -4.759 -6.891 1.00 0.00 C ATOM 513 CG LEU A 30 1.315 -4.451 -7.804 1.00 0.00 C ATOM 514 CD1 LEU A 30 1.042 -2.946 -7.805 1.00 0.00 C ATOM 515 CD2 LEU A 30 1.620 -4.914 -9.233 1.00 0.00 C ATOM 0 H LEU A 30 3.999 -5.404 -5.079 1.00 0.00 H new ATOM 0 HA LEU A 30 1.244 -5.771 -5.470 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.755 -3.885 -6.286 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.394 -4.981 -7.495 1.00 0.00 H new ATOM 0 HG LEU A 30 0.437 -4.979 -7.432 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.192 -2.731 -8.453 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.818 -2.616 -6.791 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.921 -2.417 -8.173 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.768 -4.694 -9.876 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.501 -4.390 -9.605 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.809 -5.988 -9.235 1.00 0.00 H new ATOM 527 N LEU A 31 3.124 -7.953 -7.056 1.00 0.00 N ATOM 528 CA LEU A 31 3.088 -9.185 -7.842 1.00 0.00 C ATOM 529 C LEU A 31 2.289 -10.284 -7.125 1.00 0.00 C ATOM 530 O LEU A 31 1.971 -11.302 -7.742 1.00 0.00 O ATOM 531 CB LEU A 31 4.532 -9.669 -8.095 1.00 0.00 C ATOM 532 CG LEU A 31 4.967 -9.431 -9.556 1.00 0.00 C ATOM 533 CD1 LEU A 31 4.136 -10.297 -10.513 1.00 0.00 C ATOM 534 CD2 LEU A 31 4.822 -7.951 -9.931 1.00 0.00 C ATOM 0 H LEU A 31 4.054 -7.695 -6.726 1.00 0.00 H new ATOM 0 HA LEU A 31 2.592 -8.975 -8.790 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.213 -9.147 -7.423 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.606 -10.731 -7.862 1.00 0.00 H new ATOM 0 HG LEU A 31 6.016 -9.713 -9.646 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.457 -10.116 -11.539 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.279 -11.350 -10.268 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.081 -10.041 -10.412 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.134 -7.805 -10.965 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.781 -7.648 -9.820 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.448 -7.346 -9.275 1.00 0.00 H new ATOM 546 N HIS A 32 1.973 -10.093 -5.831 1.00 0.00 N ATOM 547 CA HIS A 32 1.253 -11.098 -5.052 1.00 0.00 C ATOM 548 C HIS A 32 -0.050 -10.522 -4.499 1.00 0.00 C ATOM 549 O HIS A 32 -1.124 -11.069 -4.749 1.00 0.00 O ATOM 550 CB HIS A 32 2.163 -11.590 -3.923 1.00 0.00 C ATOM 551 CG HIS A 32 3.408 -12.258 -4.446 1.00 0.00 C ATOM 552 ND1 HIS A 32 3.369 -13.303 -5.361 1.00 0.00 N ATOM 553 CD2 HIS A 32 4.742 -12.045 -4.210 1.00 0.00 C ATOM 554 CE1 HIS A 32 4.648 -13.648 -5.613 1.00 0.00 C ATOM 555 NE2 HIS A 32 5.538 -12.918 -4.940 1.00 0.00 N ATOM 0 H HIS A 32 2.208 -9.249 -5.309 1.00 0.00 H new ATOM 0 HA HIS A 32 0.988 -11.939 -5.693 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.443 -10.747 -3.291 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.613 -12.291 -3.295 1.00 0.00 H new ATOM 0 HD1 HIS A 32 2.534 -13.727 -5.764 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.126 -11.291 -3.539 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.925 -14.439 -6.294 1.00 0.00 H new ATOM 563 N TYR A 33 0.041 -9.425 -3.744 1.00 0.00 N ATOM 564 CA TYR A 33 -1.127 -8.797 -3.147 1.00 0.00 C ATOM 565 C TYR A 33 -1.957 -8.094 -4.217 1.00 0.00 C ATOM 566 O TYR A 33 -1.431 -7.665 -5.242 1.00 0.00 O ATOM 567 CB TYR A 33 -0.684 -7.800 -2.078 1.00 0.00 C ATOM 568 CG TYR A 33 -0.425 -8.442 -0.731 1.00 0.00 C ATOM 569 CD1 TYR A 33 0.841 -8.969 -0.431 1.00 0.00 C ATOM 570 CD2 TYR A 33 -1.457 -8.511 0.222 1.00 0.00 C ATOM 571 CE1 TYR A 33 1.076 -9.562 0.822 1.00 0.00 C ATOM 572 CE2 TYR A 33 -1.221 -9.099 1.474 1.00 0.00 C ATOM 573 CZ TYR A 33 0.046 -9.622 1.775 1.00 0.00 C ATOM 574 OH TYR A 33 0.278 -10.192 2.992 1.00 0.00 O ATOM 0 H TYR A 33 0.921 -8.954 -3.534 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.746 -9.565 -2.683 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.223 -7.297 -2.414 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.451 -7.033 -1.966 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.634 -8.919 -1.162 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.433 -8.111 -0.010 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.049 -9.971 1.052 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.014 -9.149 2.206 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.538 -10.151 3.533 1.00 0.00 H new ATOM 584 N LYS A 34 -3.265 -7.980 -3.964 1.00 0.00 N ATOM 585 CA LYS A 34 -4.186 -7.344 -4.889 1.00 0.00 C ATOM 586 C LYS A 34 -4.070 -5.826 -4.767 1.00 0.00 C ATOM 587 O LYS A 34 -4.160 -5.280 -3.666 1.00 0.00 O ATOM 588 CB LYS A 34 -5.610 -7.822 -4.569 1.00 0.00 C ATOM 589 CG LYS A 34 -6.617 -7.245 -5.580 1.00 0.00 C ATOM 590 CD LYS A 34 -7.075 -5.840 -5.145 1.00 0.00 C ATOM 591 CE LYS A 34 -8.555 -5.642 -5.488 1.00 0.00 C ATOM 592 NZ LYS A 34 -9.424 -6.414 -4.577 1.00 0.00 N ATOM 0 H LYS A 34 -3.706 -8.328 -3.113 1.00 0.00 H new ATOM 0 HA LYS A 34 -3.945 -7.616 -5.917 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.647 -8.911 -4.592 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.884 -7.515 -3.560 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -6.160 -7.195 -6.569 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -7.480 -7.906 -5.660 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.922 -5.714 -4.073 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.473 -5.081 -5.645 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -8.807 -4.583 -5.424 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -8.737 -5.952 -6.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -10.287 -6.702 -5.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -8.917 -7.260 -4.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -9.681 -5.824 -3.760 1.00 0.00 H new ATOM 606 N PHE A 35 -3.872 -5.151 -5.909 1.00 0.00 N ATOM 607 CA PHE A 35 -3.749 -3.701 -5.953 1.00 0.00 C ATOM 608 C PHE A 35 -4.236 -3.186 -7.301 1.00 0.00 C ATOM 609 O PHE A 35 -4.255 -3.931 -8.281 1.00 0.00 O ATOM 610 CB PHE A 35 -2.286 -3.303 -5.740 1.00 0.00 C ATOM 611 CG PHE A 35 -1.871 -3.279 -4.288 1.00 0.00 C ATOM 612 CD1 PHE A 35 -2.393 -2.299 -3.425 1.00 0.00 C ATOM 613 CD2 PHE A 35 -0.958 -4.230 -3.799 1.00 0.00 C ATOM 614 CE1 PHE A 35 -2.002 -2.272 -2.079 1.00 0.00 C ATOM 615 CE2 PHE A 35 -0.567 -4.199 -2.453 1.00 0.00 C ATOM 616 CZ PHE A 35 -1.088 -3.220 -1.595 1.00 0.00 C ATOM 0 H PHE A 35 -3.794 -5.601 -6.821 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.358 -3.262 -5.163 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -1.646 -4.000 -6.281 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.120 -2.317 -6.173 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.094 -1.568 -3.799 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.558 -4.984 -4.460 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.404 -1.522 -1.415 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.135 -4.929 -2.077 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.785 -3.196 -0.559 1.00 0.00 H new ATOM 626 N ASN A 36 -4.619 -1.903 -7.346 1.00 0.00 N ATOM 627 CA ASN A 36 -5.071 -1.268 -8.575 1.00 0.00 C ATOM 628 C ASN A 36 -3.862 -0.620 -9.272 1.00 0.00 C ATOM 629 O ASN A 36 -2.890 -1.308 -9.574 1.00 0.00 O ATOM 630 CB ASN A 36 -6.170 -0.247 -8.232 1.00 0.00 C ATOM 631 CG ASN A 36 -6.850 0.295 -9.490 1.00 0.00 C ATOM 632 OD1 ASN A 36 -6.712 -0.269 -10.571 1.00 0.00 O ATOM 633 ND2 ASN A 36 -7.585 1.395 -9.342 1.00 0.00 N ATOM 0 H ASN A 36 -4.622 -1.286 -6.534 1.00 0.00 H new ATOM 0 HA ASN A 36 -5.500 -1.995 -9.264 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.915 -0.716 -7.589 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.736 0.579 -7.668 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.061 1.802 -10.147 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.672 1.831 -8.424 1.00 0.00 H new ATOM 640 N ASN A 37 -3.915 0.698 -9.522 1.00 0.00 N ATOM 641 CA ASN A 37 -2.830 1.415 -10.184 1.00 0.00 C ATOM 642 C ASN A 37 -1.847 1.956 -9.142 1.00 0.00 C ATOM 643 O ASN A 37 -1.437 3.114 -9.211 1.00 0.00 O ATOM 644 CB ASN A 37 -3.426 2.558 -11.019 1.00 0.00 C ATOM 645 CG ASN A 37 -4.121 3.598 -10.134 1.00 0.00 C ATOM 646 OD1 ASN A 37 -4.843 3.249 -9.202 1.00 0.00 O ATOM 647 ND2 ASN A 37 -3.903 4.878 -10.427 1.00 0.00 N ATOM 0 H ASN A 37 -4.709 1.287 -9.270 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.284 0.739 -10.842 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -2.636 3.039 -11.595 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.141 2.152 -11.735 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -4.342 5.611 -9.870 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -3.297 5.126 -11.209 1.00 0.00 H new ATOM 654 N ARG A 38 -1.472 1.116 -8.171 1.00 0.00 N ATOM 655 CA ARG A 38 -0.568 1.519 -7.106 1.00 0.00 C ATOM 656 C ARG A 38 0.862 1.167 -7.495 1.00 0.00 C ATOM 657 O ARG A 38 1.361 0.100 -7.142 1.00 0.00 O ATOM 658 CB ARG A 38 -0.970 0.825 -5.797 1.00 0.00 C ATOM 659 CG ARG A 38 -2.152 1.558 -5.143 1.00 0.00 C ATOM 660 CD ARG A 38 -3.375 1.520 -6.064 1.00 0.00 C ATOM 661 NE ARG A 38 -4.609 1.777 -5.314 1.00 0.00 N ATOM 662 CZ ARG A 38 -5.045 3.008 -4.996 1.00 0.00 C ATOM 663 NH1 ARG A 38 -4.330 4.091 -5.330 1.00 0.00 N ATOM 664 NH2 ARG A 38 -6.198 3.149 -4.341 1.00 0.00 N ATOM 0 H ARG A 38 -1.787 0.148 -8.107 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.630 2.597 -6.954 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.242 -0.212 -5.996 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.122 0.806 -5.113 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.393 1.093 -4.187 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.877 2.592 -4.934 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.263 2.264 -6.853 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.438 0.547 -6.551 1.00 0.00 H new ATOM 0 HE ARG A 38 -5.168 0.977 -5.017 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.447 3.985 -5.830 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.669 5.021 -5.085 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.743 2.326 -4.085 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.535 4.080 -4.096 1.00 0.00 H new ATOM 678 N THR A 39 1.523 2.072 -8.224 1.00 0.00 N ATOM 679 CA THR A 39 2.901 1.870 -8.642 1.00 0.00 C ATOM 680 C THR A 39 3.830 1.968 -7.424 1.00 0.00 C ATOM 681 O THR A 39 3.382 2.272 -6.317 1.00 0.00 O ATOM 682 CB THR A 39 3.267 2.905 -9.723 1.00 0.00 C ATOM 683 OG1 THR A 39 4.593 2.687 -10.160 1.00 0.00 O ATOM 684 CG2 THR A 39 3.145 4.329 -9.169 1.00 0.00 C ATOM 0 H THR A 39 1.117 2.955 -8.535 1.00 0.00 H new ATOM 0 HA THR A 39 3.020 0.876 -9.073 1.00 0.00 H new ATOM 0 HB THR A 39 2.578 2.791 -10.560 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.823 3.345 -10.849 1.00 0.00 H new ATOM 0 HG21 THR A 39 3.408 5.046 -9.947 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.120 4.506 -8.843 1.00 0.00 H new ATOM 0 HG23 THR A 39 3.821 4.449 -8.322 1.00 0.00 H new ATOM 692 N SER A 40 5.123 1.701 -7.633 1.00 0.00 N ATOM 693 CA SER A 40 6.116 1.726 -6.567 1.00 0.00 C ATOM 694 C SER A 40 6.046 3.036 -5.778 1.00 0.00 C ATOM 695 O SER A 40 6.209 3.032 -4.557 1.00 0.00 O ATOM 696 CB SER A 40 7.506 1.540 -7.178 1.00 0.00 C ATOM 697 OG SER A 40 7.517 0.374 -7.971 1.00 0.00 O ATOM 0 H SER A 40 5.506 1.462 -8.548 1.00 0.00 H new ATOM 0 HA SER A 40 5.910 0.914 -5.870 1.00 0.00 H new ATOM 0 HB2 SER A 40 7.768 2.407 -7.784 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.255 1.464 -6.389 1.00 0.00 H new ATOM 0 HG SER A 40 8.407 0.254 -8.365 1.00 0.00 H new ATOM 703 N VAL A 41 5.811 4.154 -6.475 1.00 0.00 N ATOM 704 CA VAL A 41 5.732 5.462 -5.840 1.00 0.00 C ATOM 705 C VAL A 41 4.546 5.506 -4.875 1.00 0.00 C ATOM 706 O VAL A 41 4.704 5.877 -3.717 1.00 0.00 O ATOM 707 CB VAL A 41 5.596 6.550 -6.918 1.00 0.00 C ATOM 708 CG1 VAL A 41 5.548 7.932 -6.257 1.00 0.00 C ATOM 709 CG2 VAL A 41 6.794 6.488 -7.871 1.00 0.00 C ATOM 0 H VAL A 41 5.672 4.172 -7.485 1.00 0.00 H new ATOM 0 HA VAL A 41 6.643 5.644 -5.270 1.00 0.00 H new ATOM 0 HB VAL A 41 4.676 6.382 -7.478 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.452 8.699 -7.025 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.693 7.984 -5.583 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.465 8.097 -5.692 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.693 7.261 -8.633 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.714 6.650 -7.310 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.828 5.509 -8.349 1.00 0.00 H new ATOM 719 N MET A 42 3.360 5.129 -5.363 1.00 0.00 N ATOM 720 CA MET A 42 2.145 5.145 -4.559 1.00 0.00 C ATOM 721 C MET A 42 2.298 4.234 -3.342 1.00 0.00 C ATOM 722 O MET A 42 1.923 4.612 -2.235 1.00 0.00 O ATOM 723 CB MET A 42 0.962 4.690 -5.422 1.00 0.00 C ATOM 724 CG MET A 42 0.632 5.756 -6.472 1.00 0.00 C ATOM 725 SD MET A 42 -0.108 7.261 -5.786 1.00 0.00 S ATOM 726 CE MET A 42 -0.301 8.207 -7.317 1.00 0.00 C ATOM 0 H MET A 42 3.221 4.807 -6.321 1.00 0.00 H new ATOM 0 HA MET A 42 1.963 6.159 -4.202 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.202 3.747 -5.913 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.091 4.508 -4.792 1.00 0.00 H new ATOM 0 HG2 MET A 42 1.545 6.022 -7.004 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.052 5.329 -7.206 1.00 0.00 H new ATOM 0 HE1 MET A 42 -0.747 9.176 -7.092 1.00 0.00 H new ATOM 0 HE2 MET A 42 0.675 8.355 -7.778 1.00 0.00 H new ATOM 0 HE3 MET A 42 -0.947 7.660 -8.003 1.00 0.00 H new ATOM 736 N LEU A 43 2.843 3.030 -3.552 1.00 0.00 N ATOM 737 CA LEU A 43 3.017 2.061 -2.480 1.00 0.00 C ATOM 738 C LEU A 43 3.867 2.652 -1.352 1.00 0.00 C ATOM 739 O LEU A 43 3.439 2.659 -0.196 1.00 0.00 O ATOM 740 CB LEU A 43 3.670 0.788 -3.038 1.00 0.00 C ATOM 741 CG LEU A 43 2.694 0.044 -3.967 1.00 0.00 C ATOM 742 CD1 LEU A 43 3.468 -0.957 -4.823 1.00 0.00 C ATOM 743 CD2 LEU A 43 1.647 -0.709 -3.140 1.00 0.00 C ATOM 0 H LEU A 43 3.171 2.708 -4.463 1.00 0.00 H new ATOM 0 HA LEU A 43 2.040 1.808 -2.068 1.00 0.00 H new ATOM 0 HB2 LEU A 43 4.576 1.047 -3.585 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.969 0.136 -2.217 1.00 0.00 H new ATOM 0 HG LEU A 43 2.193 0.771 -4.606 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.777 -1.484 -5.481 1.00 0.00 H new ATOM 0 HD12 LEU A 43 4.208 -0.427 -5.423 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.972 -1.675 -4.176 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.962 -1.231 -3.808 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.145 -1.432 -2.494 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.088 -0.001 -2.529 1.00 0.00 H new ATOM 755 N LYS A 44 5.074 3.140 -1.678 1.00 0.00 N ATOM 756 CA LYS A 44 5.970 3.680 -0.662 1.00 0.00 C ATOM 757 C LYS A 44 5.411 4.973 -0.067 1.00 0.00 C ATOM 758 O LYS A 44 5.602 5.226 1.116 1.00 0.00 O ATOM 759 CB LYS A 44 7.383 3.878 -1.244 1.00 0.00 C ATOM 760 CG LYS A 44 7.444 5.093 -2.184 1.00 0.00 C ATOM 761 CD LYS A 44 8.904 5.421 -2.532 1.00 0.00 C ATOM 762 CE LYS A 44 9.614 4.199 -3.130 1.00 0.00 C ATOM 763 NZ LYS A 44 8.892 3.677 -4.304 1.00 0.00 N ATOM 0 H LYS A 44 5.443 3.169 -2.629 1.00 0.00 H new ATOM 0 HA LYS A 44 6.045 2.961 0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.097 4.011 -0.431 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.682 2.982 -1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 44 6.883 4.886 -3.095 1.00 0.00 H new ATOM 0 HG3 LYS A 44 6.973 5.954 -1.709 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.936 6.248 -3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.430 5.750 -1.636 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.630 4.471 -3.417 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.695 3.418 -2.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 9.449 2.917 -4.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.969 3.301 -4.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.747 4.444 -4.992 1.00 0.00 H new ATOM 777 N ASP A 45 4.725 5.788 -0.879 1.00 0.00 N ATOM 778 CA ASP A 45 4.163 7.047 -0.410 1.00 0.00 C ATOM 779 C ASP A 45 3.152 6.777 0.698 1.00 0.00 C ATOM 780 O ASP A 45 3.285 7.302 1.805 1.00 0.00 O ATOM 781 CB ASP A 45 3.502 7.777 -1.581 1.00 0.00 C ATOM 782 CG ASP A 45 2.760 9.016 -1.097 1.00 0.00 C ATOM 783 OD1 ASP A 45 3.437 10.051 -0.925 1.00 0.00 O ATOM 784 OD2 ASP A 45 1.529 8.903 -0.908 1.00 0.00 O ATOM 0 H ASP A 45 4.549 5.591 -1.864 1.00 0.00 H new ATOM 0 HA ASP A 45 4.956 7.678 -0.007 1.00 0.00 H new ATOM 0 HB2 ASP A 45 4.259 8.063 -2.311 1.00 0.00 H new ATOM 0 HB3 ASP A 45 2.808 7.107 -2.088 1.00 0.00 H new ATOM 789 N ARG A 46 2.145 5.953 0.391 1.00 0.00 N ATOM 790 CA ARG A 46 1.100 5.610 1.340 1.00 0.00 C ATOM 791 C ARG A 46 1.721 5.059 2.625 1.00 0.00 C ATOM 792 O ARG A 46 1.355 5.478 3.722 1.00 0.00 O ATOM 793 CB ARG A 46 0.165 4.577 0.693 1.00 0.00 C ATOM 794 CG ARG A 46 -1.270 4.750 1.203 1.00 0.00 C ATOM 795 CD ARG A 46 -1.330 4.576 2.725 1.00 0.00 C ATOM 796 NE ARG A 46 -2.664 4.140 3.159 1.00 0.00 N ATOM 797 CZ ARG A 46 -3.774 4.886 3.027 1.00 0.00 C ATOM 798 NH1 ARG A 46 -3.707 6.128 2.526 1.00 0.00 N ATOM 799 NH2 ARG A 46 -4.950 4.380 3.404 1.00 0.00 N ATOM 0 H ARG A 46 2.038 5.510 -0.522 1.00 0.00 H new ATOM 0 HA ARG A 46 0.524 6.498 1.601 1.00 0.00 H new ATOM 0 HB2 ARG A 46 0.187 4.688 -0.391 1.00 0.00 H new ATOM 0 HB3 ARG A 46 0.517 3.570 0.917 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -1.641 5.738 0.930 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.922 4.020 0.723 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.586 3.844 3.039 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.077 5.518 3.211 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.753 3.218 3.585 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.807 6.515 2.241 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.556 6.686 2.430 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.000 3.436 3.788 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.799 4.937 3.308 1.00 0.00 H new ATOM 813 N TRP A 47 2.660 4.116 2.490 1.00 0.00 N ATOM 814 CA TRP A 47 3.300 3.503 3.644 1.00 0.00 C ATOM 815 C TRP A 47 4.033 4.551 4.480 1.00 0.00 C ATOM 816 O TRP A 47 3.938 4.539 5.706 1.00 0.00 O ATOM 817 CB TRP A 47 4.279 2.422 3.180 1.00 0.00 C ATOM 818 CG TRP A 47 4.969 1.709 4.301 1.00 0.00 C ATOM 819 CD1 TRP A 47 6.295 1.694 4.527 1.00 0.00 C ATOM 820 CD2 TRP A 47 4.385 0.911 5.376 1.00 0.00 C ATOM 821 NE1 TRP A 47 6.596 0.956 5.648 1.00 0.00 N ATOM 822 CE2 TRP A 47 5.445 0.441 6.220 1.00 0.00 C ATOM 823 CE3 TRP A 47 3.069 0.535 5.734 1.00 0.00 C ATOM 824 CZ2 TRP A 47 5.208 -0.357 7.343 1.00 0.00 C ATOM 825 CZ3 TRP A 47 2.827 -0.267 6.869 1.00 0.00 C ATOM 826 CH2 TRP A 47 3.894 -0.712 7.671 1.00 0.00 C ATOM 0 H TRP A 47 2.989 3.765 1.590 1.00 0.00 H new ATOM 0 HA TRP A 47 2.529 3.048 4.267 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.740 1.693 2.575 1.00 0.00 H new ATOM 0 HB3 TRP A 47 5.030 2.878 2.535 1.00 0.00 H new ATOM 0 HD1 TRP A 47 7.026 2.195 3.910 1.00 0.00 H new ATOM 0 HE1 TRP A 47 7.539 0.808 6.009 1.00 0.00 H new ATOM 0 HE3 TRP A 47 2.238 0.867 5.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 6.032 -0.697 7.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.814 -0.542 7.124 1.00 0.00 H new ATOM 0 HH2 TRP A 47 3.700 -1.326 8.538 1.00 0.00 H new ATOM 837 N ARG A 48 4.776 5.445 3.822 1.00 0.00 N ATOM 838 CA ARG A 48 5.571 6.440 4.518 1.00 0.00 C ATOM 839 C ARG A 48 4.686 7.347 5.370 1.00 0.00 C ATOM 840 O ARG A 48 4.939 7.495 6.561 1.00 0.00 O ATOM 841 CB ARG A 48 6.388 7.257 3.510 1.00 0.00 C ATOM 842 CG ARG A 48 7.640 7.833 4.201 1.00 0.00 C ATOM 843 CD ARG A 48 8.856 7.757 3.262 1.00 0.00 C ATOM 844 NE ARG A 48 9.044 6.402 2.707 1.00 0.00 N ATOM 845 CZ ARG A 48 9.402 5.331 3.446 1.00 0.00 C ATOM 846 NH1 ARG A 48 9.722 5.463 4.737 1.00 0.00 N ATOM 847 NH2 ARG A 48 9.441 4.117 2.884 1.00 0.00 N ATOM 0 H ARG A 48 4.838 5.494 2.805 1.00 0.00 H new ATOM 0 HA ARG A 48 6.260 5.928 5.189 1.00 0.00 H new ATOM 0 HB2 ARG A 48 6.682 6.627 2.670 1.00 0.00 H new ATOM 0 HB3 ARG A 48 5.780 8.066 3.105 1.00 0.00 H new ATOM 0 HG2 ARG A 48 7.460 8.869 4.489 1.00 0.00 H new ATOM 0 HG3 ARG A 48 7.845 7.278 5.117 1.00 0.00 H new ATOM 0 HD2 ARG A 48 8.729 8.468 2.446 1.00 0.00 H new ATOM 0 HD3 ARG A 48 9.753 8.053 3.806 1.00 0.00 H new ATOM 0 HE ARG A 48 8.895 6.267 1.707 1.00 0.00 H new ATOM 0 HH11 ARG A 48 9.698 6.383 5.177 1.00 0.00 H new ATOM 0 HH12 ARG A 48 9.991 4.644 5.282 1.00 0.00 H new ATOM 0 HH21 ARG A 48 9.200 4.003 1.899 1.00 0.00 H new ATOM 0 HH22 ARG A 48 9.711 3.306 3.440 1.00 0.00 H new ATOM 861 N THR A 49 3.652 7.958 4.776 1.00 0.00 N ATOM 862 CA THR A 49 2.782 8.855 5.529 1.00 0.00 C ATOM 863 C THR A 49 2.075 8.082 6.649 1.00 0.00 C ATOM 864 O THR A 49 1.893 8.614 7.745 1.00 0.00 O ATOM 865 CB THR A 49 1.786 9.572 4.599 1.00 0.00 C ATOM 866 OG1 THR A 49 1.024 10.491 5.353 1.00 0.00 O ATOM 867 CG2 THR A 49 0.844 8.576 3.921 1.00 0.00 C ATOM 0 H THR A 49 3.405 7.847 3.793 1.00 0.00 H new ATOM 0 HA THR A 49 3.390 9.632 5.992 1.00 0.00 H new ATOM 0 HB THR A 49 2.352 10.091 3.826 1.00 0.00 H new ATOM 0 HG1 THR A 49 1.551 10.803 6.118 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.153 9.113 3.271 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.426 7.871 3.328 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.281 8.033 4.680 1.00 0.00 H new ATOM 875 N MET A 50 1.689 6.823 6.385 1.00 0.00 N ATOM 876 CA MET A 50 1.042 5.996 7.395 1.00 0.00 C ATOM 877 C MET A 50 1.972 5.827 8.596 1.00 0.00 C ATOM 878 O MET A 50 1.506 5.725 9.729 1.00 0.00 O ATOM 879 CB MET A 50 0.673 4.631 6.799 1.00 0.00 C ATOM 880 CG MET A 50 -0.777 4.658 6.314 1.00 0.00 C ATOM 881 SD MET A 50 -1.994 4.650 7.657 1.00 0.00 S ATOM 882 CE MET A 50 -3.490 4.985 6.699 1.00 0.00 C ATOM 0 H MET A 50 1.817 6.365 5.483 1.00 0.00 H new ATOM 0 HA MET A 50 0.126 6.484 7.729 1.00 0.00 H new ATOM 0 HB2 MET A 50 1.340 4.392 5.970 1.00 0.00 H new ATOM 0 HB3 MET A 50 0.802 3.849 7.547 1.00 0.00 H new ATOM 0 HG2 MET A 50 -0.930 5.547 5.702 1.00 0.00 H new ATOM 0 HG3 MET A 50 -0.952 3.795 5.672 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.226 5.479 7.334 1.00 0.00 H new ATOM 0 HE2 MET A 50 -3.245 5.632 5.857 1.00 0.00 H new ATOM 0 HE3 MET A 50 -3.902 4.047 6.328 1.00 0.00 H new ATOM 892 N LYS A 51 3.289 5.802 8.348 1.00 0.00 N ATOM 893 CA LYS A 51 4.273 5.655 9.410 1.00 0.00 C ATOM 894 C LYS A 51 4.544 7.012 10.065 1.00 0.00 C ATOM 895 O LYS A 51 5.696 7.422 10.198 1.00 0.00 O ATOM 896 CB LYS A 51 5.556 5.046 8.834 1.00 0.00 C ATOM 897 CG LYS A 51 5.303 3.586 8.424 1.00 0.00 C ATOM 898 CD LYS A 51 6.218 2.648 9.224 1.00 0.00 C ATOM 899 CE LYS A 51 7.662 2.778 8.722 1.00 0.00 C ATOM 900 NZ LYS A 51 8.521 1.708 9.266 1.00 0.00 N ATOM 0 H LYS A 51 3.691 5.883 7.414 1.00 0.00 H new ATOM 0 HA LYS A 51 3.889 4.985 10.180 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.887 5.623 7.971 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.355 5.092 9.574 1.00 0.00 H new ATOM 0 HG2 LYS A 51 4.259 3.326 8.600 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.486 3.463 7.357 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.168 2.894 10.285 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.878 1.618 9.120 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.675 2.738 7.633 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.063 3.750 9.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 9.189 2.114 9.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.930 0.995 9.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 9.050 1.260 8.491 1.00 0.00 H new ATOM 914 N LYS A 52 3.469 7.695 10.486 1.00 0.00 N ATOM 915 CA LYS A 52 3.560 8.978 11.169 1.00 0.00 C ATOM 916 C LYS A 52 4.445 9.955 10.384 1.00 0.00 C ATOM 917 O LYS A 52 5.434 10.461 10.913 1.00 0.00 O ATOM 918 CB LYS A 52 4.101 8.745 12.589 1.00 0.00 C ATOM 919 CG LYS A 52 3.779 9.953 13.479 1.00 0.00 C ATOM 920 CD LYS A 52 4.566 9.869 14.798 1.00 0.00 C ATOM 921 CE LYS A 52 4.252 8.564 15.544 1.00 0.00 C ATOM 922 NZ LYS A 52 2.803 8.403 15.767 1.00 0.00 N ATOM 0 H LYS A 52 2.512 7.365 10.358 1.00 0.00 H new ATOM 0 HA LYS A 52 2.570 9.430 11.234 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.658 7.843 13.012 1.00 0.00 H new ATOM 0 HB3 LYS A 52 5.179 8.585 12.555 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.030 10.876 12.956 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.710 9.985 13.687 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.635 9.926 14.592 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.317 10.722 15.429 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.629 7.717 14.971 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.771 8.558 16.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.639 7.617 16.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.414 9.280 16.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 2.333 8.198 14.862 1.00 0.00 H new ATOM 936 N LEU A 53 4.079 10.221 9.124 1.00 0.00 N ATOM 937 CA LEU A 53 4.822 11.153 8.279 1.00 0.00 C ATOM 938 C LEU A 53 3.846 11.885 7.351 1.00 0.00 C ATOM 939 O LEU A 53 2.660 11.483 7.337 1.00 0.00 O ATOM 940 CB LEU A 53 5.880 10.371 7.470 1.00 0.00 C ATOM 941 CG LEU A 53 7.268 11.047 7.521 1.00 0.00 C ATOM 942 CD1 LEU A 53 7.194 12.492 7.016 1.00 0.00 C ATOM 943 CD2 LEU A 53 7.827 11.022 8.948 1.00 0.00 C ATOM 944 OXT LEU A 53 4.267 12.917 6.789 1.00 0.00 O ATOM 0 H LEU A 53 3.269 9.800 8.669 1.00 0.00 H new ATOM 0 HA LEU A 53 5.334 11.895 8.892 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.957 9.356 7.861 1.00 0.00 H new ATOM 0 HB3 LEU A 53 5.555 10.289 6.433 1.00 0.00 H new ATOM 0 HG LEU A 53 7.936 10.486 6.868 1.00 0.00 H new ATOM 0 HD11 LEU A 53 8.184 12.945 7.062 1.00 0.00 H new ATOM 0 HD12 LEU A 53 6.840 12.500 5.985 1.00 0.00 H new ATOM 0 HD13 LEU A 53 6.505 13.061 7.641 1.00 0.00 H new ATOM 0 HD21 LEU A 53 8.805 11.503 8.964 1.00 0.00 H new ATOM 0 HD22 LEU A 53 7.149 11.556 9.614 1.00 0.00 H new ATOM 0 HD23 LEU A 53 7.925 9.989 9.282 1.00 0.00 H new TER 956 LEU A 53