USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 364 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 14 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0767) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0197 K(o=-0.02,f=-1.8!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -147:sc= -1.21 (180deg=-1.66!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -1.19! K(o=-1.2!,f=-0.052) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 40 MET CE :methyl 156:sc= -0.186 (180deg=-1.21) USER MOD Single : A 41 LYS NZ :NH3+ -164:sc= -0.0294 (180deg=-0.317) USER MOD Single : A 42 MET CE :methyl 153:sc= -0.169 (180deg=-1.19) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -71:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 14 -8.264 9.935 -5.348 1.00 0.00 N ATOM 16 CA LYS A 14 -8.202 9.413 -3.988 1.00 0.00 C ATOM 17 C LYS A 14 -7.026 10.025 -3.233 1.00 0.00 C ATOM 18 O LYS A 14 -5.948 9.436 -3.161 1.00 0.00 O ATOM 19 CB LYS A 14 -8.055 7.890 -4.018 1.00 0.00 C ATOM 20 CG LYS A 14 -9.271 7.274 -4.711 1.00 0.00 C ATOM 21 CD LYS A 14 -10.345 6.955 -3.670 1.00 0.00 C ATOM 22 CE LYS A 14 -11.653 6.597 -4.378 1.00 0.00 C ATOM 23 NZ LYS A 14 -12.707 6.315 -3.362 1.00 0.00 N1+ ATOM 0 HA LYS A 14 -9.127 9.678 -3.475 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.143 7.612 -4.546 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.966 7.502 -3.003 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.666 7.964 -5.457 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.980 6.366 -5.239 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.021 6.126 -3.041 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.497 7.813 -3.014 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.966 7.417 -5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.507 5.726 -5.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.566 5.974 -3.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.366 5.589 -2.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.925 7.186 -2.837 1.00 0.00 H new ATOM 37 N GLU A 15 -7.243 11.210 -2.671 1.00 0.00 N ATOM 38 CA GLU A 15 -6.193 11.893 -1.923 1.00 0.00 C ATOM 39 C GLU A 15 -5.842 11.116 -0.659 1.00 0.00 C ATOM 40 O GLU A 15 -4.680 11.060 -0.257 1.00 0.00 O ATOM 41 CB GLU A 15 -6.654 13.303 -1.547 1.00 0.00 C ATOM 42 CG GLU A 15 -6.778 14.154 -2.812 1.00 0.00 C ATOM 43 CD GLU A 15 -7.319 15.536 -2.460 1.00 0.00 C ATOM 44 OE1 GLU A 15 -7.549 15.778 -1.287 1.00 0.00 O ATOM 45 OE2 GLU A 15 -7.494 16.331 -3.368 1.00 0.00 O1- ATOM 0 H GLU A 15 -8.129 11.714 -2.718 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.306 11.956 -2.553 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.613 13.258 -1.031 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.942 13.758 -0.858 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.805 14.247 -3.294 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.442 13.665 -3.525 1.00 0.00 H new ATOM 52 N GLU A 16 -6.852 10.519 -0.038 1.00 0.00 N ATOM 53 CA GLU A 16 -6.639 9.749 1.182 1.00 0.00 C ATOM 54 C GLU A 16 -5.782 8.519 0.895 1.00 0.00 C ATOM 55 O GLU A 16 -4.923 8.149 1.696 1.00 0.00 O ATOM 56 CB GLU A 16 -7.983 9.310 1.765 1.00 0.00 C ATOM 57 CG GLU A 16 -8.747 10.536 2.268 1.00 0.00 C ATOM 58 CD GLU A 16 -10.127 10.122 2.770 1.00 0.00 C ATOM 59 OE1 GLU A 16 -10.420 8.938 2.726 1.00 0.00 O1- ATOM 60 OE2 GLU A 16 -10.868 10.993 3.194 1.00 0.00 O ATOM 0 H GLU A 16 -7.821 10.552 -0.356 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.120 10.381 1.902 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.568 8.790 1.006 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.824 8.607 2.583 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.189 11.018 3.070 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.847 11.267 1.465 1.00 0.00 H new ATOM 67 N ALA A 17 -6.022 7.891 -0.252 1.00 0.00 N ATOM 68 CA ALA A 17 -5.266 6.704 -0.633 1.00 0.00 C ATOM 69 C ALA A 17 -3.790 7.045 -0.820 1.00 0.00 C ATOM 70 O ALA A 17 -2.912 6.265 -0.454 1.00 0.00 O ATOM 71 CB ALA A 17 -5.826 6.126 -1.934 1.00 0.00 C ATOM 0 H ALA A 17 -6.728 8.181 -0.928 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.358 5.966 0.163 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.257 5.239 -2.213 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.872 5.855 -1.791 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.749 6.871 -2.726 1.00 0.00 H new ATOM 77 N LYS A 18 -3.527 8.215 -1.392 1.00 0.00 N ATOM 78 CA LYS A 18 -2.155 8.650 -1.622 1.00 0.00 C ATOM 79 C LYS A 18 -1.417 8.826 -0.298 1.00 0.00 C ATOM 80 O LYS A 18 -0.253 8.449 -0.169 1.00 0.00 O ATOM 81 CB LYS A 18 -2.147 9.972 -2.392 1.00 0.00 C ATOM 82 CG LYS A 18 -2.667 9.738 -3.813 1.00 0.00 C ATOM 83 CD LYS A 18 -2.676 11.062 -4.579 1.00 0.00 C ATOM 84 CE LYS A 18 -3.189 10.826 -6.001 1.00 0.00 C ATOM 85 NZ LYS A 18 -3.206 12.119 -6.742 1.00 0.00 N1+ ATOM 0 H LYS A 18 -4.240 8.875 -1.703 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.647 7.885 -2.209 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.770 10.706 -1.882 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.137 10.380 -2.425 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.036 9.013 -4.327 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.673 9.319 -3.779 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.311 11.786 -4.068 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.671 11.484 -4.609 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.550 10.108 -6.515 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.191 10.398 -5.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.555 11.960 -7.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.832 12.791 -6.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.243 12.510 -6.781 1.00 0.00 H new ATOM 99 N GLN A 19 -2.104 9.403 0.683 1.00 0.00 N ATOM 100 CA GLN A 19 -1.505 9.625 1.993 1.00 0.00 C ATOM 101 C GLN A 19 -1.164 8.297 2.660 1.00 0.00 C ATOM 102 O GLN A 19 -0.120 8.160 3.298 1.00 0.00 O ATOM 103 CB GLN A 19 -2.471 10.411 2.882 1.00 0.00 C ATOM 104 CG GLN A 19 -1.812 10.683 4.238 1.00 0.00 C ATOM 105 CD GLN A 19 -2.688 11.623 5.059 1.00 0.00 C ATOM 106 OE1 GLN A 19 -3.545 12.311 4.507 1.00 0.00 O ATOM 107 NE2 GLN A 19 -2.506 11.709 6.348 1.00 0.00 N ATOM 0 H GLN A 19 -3.069 9.723 0.596 1.00 0.00 H new ATOM 0 HA GLN A 19 -0.587 10.197 1.859 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.740 11.352 2.402 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.394 9.848 3.021 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.665 9.746 4.775 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.826 11.125 4.092 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.794 11.137 6.802 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.076 12.349 6.902 1.00 0.00 H new ATOM 116 N ALA A 20 -2.052 7.319 2.508 1.00 0.00 N ATOM 117 CA ALA A 20 -1.834 6.004 3.100 1.00 0.00 C ATOM 118 C ALA A 20 -0.594 5.345 2.505 1.00 0.00 C ATOM 119 O ALA A 20 0.169 4.686 3.210 1.00 0.00 O ATOM 120 CB ALA A 20 -3.054 5.113 2.856 1.00 0.00 C ATOM 0 H ALA A 20 -2.922 7.411 1.984 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.684 6.131 4.172 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.883 4.133 3.301 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.934 5.569 3.309 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.215 5.002 1.784 1.00 0.00 H new ATOM 126 N PHE A 21 -0.399 5.532 1.203 1.00 0.00 N ATOM 127 CA PHE A 21 0.753 4.952 0.524 1.00 0.00 C ATOM 128 C PHE A 21 2.053 5.484 1.123 1.00 0.00 C ATOM 129 O PHE A 21 2.981 4.722 1.393 1.00 0.00 O ATOM 130 CB PHE A 21 0.703 5.285 -0.968 1.00 0.00 C ATOM 131 CG PHE A 21 1.894 4.670 -1.661 1.00 0.00 C ATOM 132 CD1 PHE A 21 1.935 3.291 -1.893 1.00 0.00 C ATOM 133 CD2 PHE A 21 2.960 5.481 -2.073 1.00 0.00 C ATOM 134 CE1 PHE A 21 3.040 2.720 -2.535 1.00 0.00 C ATOM 135 CE2 PHE A 21 4.065 4.911 -2.716 1.00 0.00 C ATOM 136 CZ PHE A 21 4.106 3.530 -2.947 1.00 0.00 C ATOM 0 H PHE A 21 -1.018 6.076 0.602 1.00 0.00 H new ATOM 0 HA PHE A 21 0.721 3.870 0.656 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.221 4.907 -1.405 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.704 6.366 -1.111 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.113 2.666 -1.576 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.929 6.546 -1.894 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.071 1.655 -2.713 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.886 5.536 -3.034 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.959 3.090 -3.442 1.00 0.00 H new ATOM 146 N LYS A 22 2.111 6.796 1.327 1.00 0.00 N ATOM 147 CA LYS A 22 3.300 7.419 1.893 1.00 0.00 C ATOM 148 C LYS A 22 3.549 6.910 3.309 1.00 0.00 C ATOM 149 O LYS A 22 4.690 6.650 3.694 1.00 0.00 O ATOM 150 CB LYS A 22 3.133 8.940 1.917 1.00 0.00 C ATOM 151 CG LYS A 22 3.120 9.474 0.484 1.00 0.00 C ATOM 152 CD LYS A 22 2.941 10.993 0.506 1.00 0.00 C ATOM 153 CE LYS A 22 2.933 11.527 -0.928 1.00 0.00 C ATOM 154 NZ LYS A 22 2.746 13.006 -0.907 1.00 0.00 N1+ ATOM 0 H LYS A 22 1.354 7.444 1.110 1.00 0.00 H new ATOM 0 HA LYS A 22 4.155 7.158 1.270 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.206 9.207 2.424 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.947 9.397 2.479 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.051 9.214 -0.020 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.311 9.010 -0.081 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.009 11.253 1.007 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.748 11.457 1.074 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.869 11.275 -1.426 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.132 11.057 -1.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.741 13.369 -1.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.842 13.235 -0.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.525 13.447 -0.378 1.00 0.00 H new ATOM 168 N GLU A 23 2.476 6.770 4.080 1.00 0.00 N ATOM 169 CA GLU A 23 2.592 6.293 5.452 1.00 0.00 C ATOM 170 C GLU A 23 3.089 4.852 5.477 1.00 0.00 C ATOM 171 O GLU A 23 3.864 4.468 6.354 1.00 0.00 O ATOM 172 CB GLU A 23 1.234 6.379 6.153 1.00 0.00 C ATOM 173 CG GLU A 23 1.391 5.984 7.623 1.00 0.00 C ATOM 174 CD GLU A 23 0.059 6.136 8.350 1.00 0.00 C ATOM 175 OE1 GLU A 23 -0.821 6.779 7.804 1.00 0.00 O1- ATOM 176 OE2 GLU A 23 -0.060 5.605 9.441 1.00 0.00 O ATOM 0 H GLU A 23 1.523 6.978 3.781 1.00 0.00 H new ATOM 0 HA GLU A 23 3.311 6.923 5.976 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.838 7.392 6.078 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.518 5.720 5.663 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.739 4.954 7.696 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.147 6.610 8.097 1.00 0.00 H new ATOM 183 N LEU A 24 2.635 4.059 4.515 1.00 0.00 N ATOM 184 CA LEU A 24 3.039 2.664 4.443 1.00 0.00 C ATOM 185 C LEU A 24 4.545 2.554 4.229 1.00 0.00 C ATOM 186 O LEU A 24 5.211 1.720 4.842 1.00 0.00 O ATOM 187 CB LEU A 24 2.301 1.963 3.296 1.00 0.00 C ATOM 188 CG LEU A 24 2.673 0.475 3.270 1.00 0.00 C ATOM 189 CD1 LEU A 24 2.221 -0.189 4.573 1.00 0.00 C ATOM 190 CD2 LEU A 24 1.984 -0.202 2.088 1.00 0.00 C ATOM 0 H LEU A 24 1.992 4.356 3.781 1.00 0.00 H new ATOM 0 HA LEU A 24 2.782 2.181 5.386 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.224 2.076 3.422 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.561 2.429 2.346 1.00 0.00 H new ATOM 0 HG LEU A 24 3.753 0.374 3.167 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.486 -1.246 4.554 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.714 0.293 5.417 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.141 -0.087 4.677 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.248 -1.259 2.070 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.904 -0.100 2.189 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.307 0.269 1.160 1.00 0.00 H new ATOM 202 N LEU A 25 5.073 3.393 3.346 1.00 0.00 N ATOM 203 CA LEU A 25 6.502 3.377 3.053 1.00 0.00 C ATOM 204 C LEU A 25 7.305 3.737 4.296 1.00 0.00 C ATOM 205 O LEU A 25 8.336 3.128 4.578 1.00 0.00 O ATOM 206 CB LEU A 25 6.818 4.375 1.935 1.00 0.00 C ATOM 207 CG LEU A 25 6.216 3.875 0.618 1.00 0.00 C ATOM 208 CD1 LEU A 25 6.360 4.956 -0.453 1.00 0.00 C ATOM 209 CD2 LEU A 25 6.946 2.605 0.164 1.00 0.00 C ATOM 0 H LEU A 25 4.539 4.088 2.824 1.00 0.00 H new ATOM 0 HA LEU A 25 6.777 2.372 2.732 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.412 5.356 2.183 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.897 4.493 1.832 1.00 0.00 H new ATOM 0 HG LEU A 25 5.160 3.650 0.768 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.931 4.600 -1.390 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.836 5.857 -0.134 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.416 5.184 -0.600 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.515 2.253 -0.773 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.003 2.826 0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.840 1.832 0.925 1.00 0.00 H new ATOM 221 N LYS A 26 6.824 4.728 5.037 1.00 0.00 N ATOM 222 CA LYS A 26 7.505 5.163 6.251 1.00 0.00 C ATOM 223 C LYS A 26 7.535 4.037 7.280 1.00 0.00 C ATOM 224 O LYS A 26 8.534 3.841 7.973 1.00 0.00 O ATOM 225 CB LYS A 26 6.795 6.381 6.843 1.00 0.00 C ATOM 226 CG LYS A 26 6.977 7.582 5.911 1.00 0.00 C ATOM 227 CD LYS A 26 6.252 8.795 6.497 1.00 0.00 C ATOM 228 CE LYS A 26 6.438 9.998 5.570 1.00 0.00 C ATOM 229 NZ LYS A 26 5.725 11.177 6.136 1.00 0.00 N1+ ATOM 0 H LYS A 26 5.970 5.243 4.821 1.00 0.00 H new ATOM 0 HA LYS A 26 8.529 5.432 5.993 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.734 6.168 6.976 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.200 6.608 7.829 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.037 7.803 5.787 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.582 7.352 4.922 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.191 8.575 6.616 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.644 9.022 7.488 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.499 10.222 5.456 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.052 9.768 4.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.851 11.995 5.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.711 10.961 6.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.114 11.400 7.075 1.00 0.00 H new ATOM 243 N GLU A 27 6.430 3.305 7.379 1.00 0.00 N ATOM 244 CA GLU A 27 6.339 2.206 8.333 1.00 0.00 C ATOM 245 C GLU A 27 7.385 1.140 8.024 1.00 0.00 C ATOM 246 O GLU A 27 7.974 0.554 8.930 1.00 0.00 O ATOM 247 CB GLU A 27 4.941 1.583 8.279 1.00 0.00 C ATOM 248 CG GLU A 27 4.819 0.504 9.356 1.00 0.00 C ATOM 249 CD GLU A 27 3.408 -0.074 9.358 1.00 0.00 C ATOM 250 OE1 GLU A 27 2.677 0.196 8.420 1.00 0.00 O ATOM 251 OE2 GLU A 27 3.081 -0.780 10.298 1.00 0.00 O1- ATOM 0 H GLU A 27 5.592 3.451 6.816 1.00 0.00 H new ATOM 0 HA GLU A 27 6.523 2.600 9.332 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.183 2.351 8.432 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.762 1.151 7.295 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.545 -0.288 9.173 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.049 0.927 10.334 1.00 0.00 H new ATOM 258 N LYS A 28 7.609 0.894 6.737 1.00 0.00 N ATOM 259 CA LYS A 28 8.586 -0.105 6.320 1.00 0.00 C ATOM 260 C LYS A 28 9.921 0.555 5.992 1.00 0.00 C ATOM 261 O LYS A 28 9.963 1.684 5.504 1.00 0.00 O ATOM 262 CB LYS A 28 8.071 -0.857 5.092 1.00 0.00 C ATOM 263 CG LYS A 28 6.843 -1.685 5.476 1.00 0.00 C ATOM 264 CD LYS A 28 6.327 -2.434 4.247 1.00 0.00 C ATOM 265 CE LYS A 28 5.106 -3.269 4.632 1.00 0.00 C ATOM 266 NZ LYS A 28 4.599 -3.991 3.431 1.00 0.00 N1+ ATOM 0 H LYS A 28 7.132 1.368 5.971 1.00 0.00 H new ATOM 0 HA LYS A 28 8.733 -0.807 7.141 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.814 -0.151 4.302 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.852 -1.507 4.697 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.100 -2.392 6.264 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.063 -1.035 5.873 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.063 -1.726 3.461 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.109 -3.078 3.846 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.371 -3.982 5.413 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.326 -2.626 5.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.565 -4.081 3.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.851 -3.458 2.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.027 -4.938 3.389 1.00 0.00 H new ATOM 280 N ARG A 29 11.011 -0.154 6.267 1.00 0.00 N ATOM 281 CA ARG A 29 12.343 0.377 5.999 1.00 0.00 C ATOM 282 C ARG A 29 12.546 0.585 4.503 1.00 0.00 C ATOM 283 O ARG A 29 13.124 1.587 4.080 1.00 0.00 O ATOM 284 CB ARG A 29 13.405 -0.588 6.529 1.00 0.00 C ATOM 285 CG ARG A 29 13.410 -0.554 8.058 1.00 0.00 C ATOM 286 CD ARG A 29 14.441 -1.552 8.588 1.00 0.00 C ATOM 287 NE ARG A 29 14.481 -1.509 10.045 1.00 0.00 N ATOM 288 CZ ARG A 29 13.656 -2.250 10.778 1.00 0.00 C ATOM 289 NH1 ARG A 29 12.788 -3.032 10.195 1.00 0.00 N ATOM 290 NH2 ARG A 29 13.723 -2.207 12.081 1.00 0.00 N1+ ATOM 0 H ARG A 29 10.999 -1.090 6.672 1.00 0.00 H new ATOM 0 HA ARG A 29 12.439 1.338 6.504 1.00 0.00 H new ATOM 0 HB2 ARG A 29 13.200 -1.599 6.178 1.00 0.00 H new ATOM 0 HB3 ARG A 29 14.387 -0.311 6.146 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.647 0.450 8.409 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.420 -0.800 8.441 1.00 0.00 H new ATOM 0 HD2 ARG A 29 14.189 -2.558 8.253 1.00 0.00 H new ATOM 0 HD3 ARG A 29 15.426 -1.318 8.183 1.00 0.00 H new ATOM 0 HE ARG A 29 15.154 -0.900 10.510 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.743 -3.074 9.177 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.155 -3.601 10.758 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.408 -1.605 12.537 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.090 -2.776 12.643 1.00 0.00 H new ATOM 304 N VAL A 30 12.063 -0.364 3.707 1.00 0.00 N ATOM 305 CA VAL A 30 12.197 -0.273 2.257 1.00 0.00 C ATOM 306 C VAL A 30 13.584 0.242 1.884 1.00 0.00 C ATOM 307 O VAL A 30 13.734 1.372 1.417 1.00 0.00 O ATOM 308 CB VAL A 30 11.131 0.665 1.692 1.00 0.00 C ATOM 309 CG1 VAL A 30 11.370 0.867 0.194 1.00 0.00 C ATOM 310 CG2 VAL A 30 9.747 0.048 1.907 1.00 0.00 C ATOM 0 H VAL A 30 11.579 -1.199 4.038 1.00 0.00 H new ATOM 0 HA VAL A 30 12.063 -1.268 1.832 1.00 0.00 H new ATOM 0 HB VAL A 30 11.186 1.627 2.202 1.00 0.00 H new ATOM 0 HG11 VAL A 30 10.610 1.536 -0.209 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.357 1.304 0.039 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.314 -0.095 -0.316 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.985 0.715 1.505 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.694 -0.913 1.396 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.575 -0.098 2.973 1.00 0.00 H new ATOM 320 N PRO A 31 14.591 -0.564 2.081 1.00 0.00 N ATOM 321 CA PRO A 31 15.998 -0.187 1.763 1.00 0.00 C ATOM 322 C PRO A 31 16.134 0.412 0.367 1.00 0.00 C ATOM 323 O PRO A 31 15.515 -0.058 -0.586 1.00 0.00 O ATOM 324 CB PRO A 31 16.755 -1.515 1.857 1.00 0.00 C ATOM 325 CG PRO A 31 15.948 -2.372 2.776 1.00 0.00 C ATOM 326 CD PRO A 31 14.495 -1.923 2.638 1.00 0.00 C ATOM 0 HA PRO A 31 16.378 0.580 2.438 1.00 0.00 H new ATOM 0 HB2 PRO A 31 16.856 -1.979 0.876 1.00 0.00 H new ATOM 0 HB3 PRO A 31 17.763 -1.365 2.244 1.00 0.00 H new ATOM 0 HG2 PRO A 31 16.053 -3.425 2.515 1.00 0.00 H new ATOM 0 HG3 PRO A 31 16.290 -2.263 3.805 1.00 0.00 H new ATOM 0 HD2 PRO A 31 13.934 -2.585 1.979 1.00 0.00 H new ATOM 0 HD3 PRO A 31 13.984 -1.924 3.601 1.00 0.00 H new ATOM 334 N SER A 32 16.941 1.464 0.260 1.00 0.00 N ATOM 335 CA SER A 32 17.145 2.132 -1.019 1.00 0.00 C ATOM 336 C SER A 32 18.066 1.308 -1.910 1.00 0.00 C ATOM 337 O SER A 32 18.769 0.419 -1.431 1.00 0.00 O ATOM 338 CB SER A 32 17.753 3.518 -0.795 1.00 0.00 C ATOM 339 OG SER A 32 19.161 3.394 -0.644 1.00 0.00 O ATOM 0 H SER A 32 17.461 1.869 1.039 1.00 0.00 H new ATOM 0 HA SER A 32 16.178 2.237 -1.512 1.00 0.00 H new ATOM 0 HB2 SER A 32 17.522 4.170 -1.638 1.00 0.00 H new ATOM 0 HB3 SER A 32 17.320 3.979 0.093 1.00 0.00 H new ATOM 0 HG SER A 32 19.554 4.280 -0.502 1.00 0.00 H new ATOM 345 N ASN A 33 18.053 1.606 -3.204 1.00 0.00 N ATOM 346 CA ASN A 33 18.893 0.887 -4.153 1.00 0.00 C ATOM 347 C ASN A 33 18.628 -0.612 -4.075 1.00 0.00 C ATOM 348 O ASN A 33 19.539 -1.422 -4.244 1.00 0.00 O ATOM 349 CB ASN A 33 20.371 1.164 -3.859 1.00 0.00 C ATOM 350 CG ASN A 33 20.704 2.612 -4.198 1.00 0.00 C ATOM 351 OD1 ASN A 33 21.533 3.231 -3.531 1.00 0.00 O ATOM 352 ND2 ASN A 33 20.119 3.188 -5.213 1.00 0.00 N ATOM 0 H ASN A 33 17.474 2.336 -3.618 1.00 0.00 H new ATOM 0 HA ASN A 33 18.652 1.234 -5.158 1.00 0.00 H new ATOM 0 HB2 ASN A 33 20.585 0.969 -2.808 1.00 0.00 H new ATOM 0 HB3 ASN A 33 20.999 0.491 -4.442 1.00 0.00 H new ATOM 0 HD21 ASN A 33 20.349 4.152 -5.454 1.00 0.00 H new ATOM 0 HD22 ASN A 33 19.432 2.674 -5.765 1.00 0.00 H new ATOM 359 N ALA A 34 17.376 -0.973 -3.814 1.00 0.00 N ATOM 360 CA ALA A 34 17.003 -2.379 -3.713 1.00 0.00 C ATOM 361 C ALA A 34 16.307 -2.843 -4.987 1.00 0.00 C ATOM 362 O ALA A 34 16.960 -3.205 -5.966 1.00 0.00 O ATOM 363 CB ALA A 34 16.072 -2.586 -2.516 1.00 0.00 C ATOM 0 H ALA A 34 16.608 -0.317 -3.670 1.00 0.00 H new ATOM 0 HA ALA A 34 17.910 -2.967 -3.575 1.00 0.00 H new ATOM 0 HB1 ALA A 34 15.797 -3.639 -2.446 1.00 0.00 H new ATOM 0 HB2 ALA A 34 16.582 -2.283 -1.602 1.00 0.00 H new ATOM 0 HB3 ALA A 34 15.173 -1.984 -2.646 1.00 0.00 H new ATOM 369 N SER A 35 14.977 -2.822 -4.973 1.00 0.00 N ATOM 370 CA SER A 35 14.204 -3.236 -6.134 1.00 0.00 C ATOM 371 C SER A 35 12.740 -2.836 -5.973 1.00 0.00 C ATOM 372 O SER A 35 12.089 -3.208 -4.998 1.00 0.00 O ATOM 373 CB SER A 35 14.306 -4.751 -6.314 1.00 0.00 C ATOM 374 OG SER A 35 13.432 -5.160 -7.360 1.00 0.00 O ATOM 0 H SER A 35 14.417 -2.524 -4.174 1.00 0.00 H new ATOM 0 HA SER A 35 14.609 -2.738 -7.015 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.332 -5.032 -6.551 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.043 -5.258 -5.386 1.00 0.00 H new ATOM 0 HG SER A 35 13.496 -6.131 -7.479 1.00 0.00 H new ATOM 380 N TRP A 36 12.230 -2.081 -6.938 1.00 0.00 N ATOM 381 CA TRP A 36 10.840 -1.640 -6.897 1.00 0.00 C ATOM 382 C TRP A 36 9.896 -2.837 -6.938 1.00 0.00 C ATOM 383 O TRP A 36 8.863 -2.847 -6.270 1.00 0.00 O ATOM 384 CB TRP A 36 10.548 -0.716 -8.081 1.00 0.00 C ATOM 385 CG TRP A 36 11.264 0.583 -7.887 1.00 0.00 C ATOM 386 CD1 TRP A 36 12.430 0.924 -8.482 1.00 0.00 C ATOM 387 CD2 TRP A 36 10.880 1.718 -7.057 1.00 0.00 C ATOM 388 NE1 TRP A 36 12.788 2.194 -8.069 1.00 0.00 N ATOM 389 CE2 TRP A 36 11.863 2.726 -7.192 1.00 0.00 C ATOM 390 CE3 TRP A 36 9.785 1.968 -6.211 1.00 0.00 C ATOM 391 CZ2 TRP A 36 11.766 3.938 -6.506 1.00 0.00 C ATOM 392 CZ3 TRP A 36 9.684 3.187 -5.521 1.00 0.00 C ATOM 393 CH2 TRP A 36 10.671 4.171 -5.671 1.00 0.00 C ATOM 0 H TRP A 36 12.753 -1.763 -7.754 1.00 0.00 H new ATOM 0 HA TRP A 36 10.679 -1.097 -5.966 1.00 0.00 H new ATOM 0 HB2 TRP A 36 10.869 -1.186 -9.011 1.00 0.00 H new ATOM 0 HB3 TRP A 36 9.475 -0.543 -8.166 1.00 0.00 H new ATOM 0 HD1 TRP A 36 12.990 0.305 -9.168 1.00 0.00 H new ATOM 0 HE1 TRP A 36 13.632 2.679 -8.375 1.00 0.00 H new ATOM 0 HE3 TRP A 36 9.017 1.218 -6.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 12.532 4.690 -6.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 8.841 3.367 -4.871 1.00 0.00 H new ATOM 0 HH2 TRP A 36 10.585 5.108 -5.141 1.00 0.00 H new ATOM 404 N GLU A 37 10.256 -3.842 -7.730 1.00 0.00 N ATOM 405 CA GLU A 37 9.428 -5.035 -7.853 1.00 0.00 C ATOM 406 C GLU A 37 9.249 -5.705 -6.496 1.00 0.00 C ATOM 407 O GLU A 37 8.141 -6.087 -6.122 1.00 0.00 O ATOM 408 CB GLU A 37 10.078 -6.021 -8.828 1.00 0.00 C ATOM 409 CG GLU A 37 9.155 -7.224 -9.034 1.00 0.00 C ATOM 410 CD GLU A 37 9.762 -8.178 -10.056 1.00 0.00 C ATOM 411 OE1 GLU A 37 10.677 -7.767 -10.750 1.00 0.00 O1- ATOM 412 OE2 GLU A 37 9.300 -9.304 -10.132 1.00 0.00 O ATOM 0 H GLU A 37 11.108 -3.854 -8.291 1.00 0.00 H new ATOM 0 HA GLU A 37 8.450 -4.739 -8.231 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.271 -5.531 -9.782 1.00 0.00 H new ATOM 0 HB3 GLU A 37 11.041 -6.351 -8.439 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.002 -7.742 -8.087 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.176 -6.887 -9.375 1.00 0.00 H new ATOM 419 N GLN A 38 10.347 -5.842 -5.759 1.00 0.00 N ATOM 420 CA GLN A 38 10.298 -6.463 -4.441 1.00 0.00 C ATOM 421 C GLN A 38 9.514 -5.591 -3.467 1.00 0.00 C ATOM 422 O GLN A 38 8.730 -6.093 -2.663 1.00 0.00 O ATOM 423 CB GLN A 38 11.716 -6.678 -3.911 1.00 0.00 C ATOM 424 CG GLN A 38 12.431 -7.720 -4.771 1.00 0.00 C ATOM 425 CD GLN A 38 13.869 -7.894 -4.292 1.00 0.00 C ATOM 426 OE1 GLN A 38 14.270 -7.289 -3.298 1.00 0.00 O ATOM 427 NE2 GLN A 38 14.677 -8.678 -4.954 1.00 0.00 N ATOM 0 H GLN A 38 11.275 -5.534 -6.050 1.00 0.00 H new ATOM 0 HA GLN A 38 9.796 -7.426 -4.533 1.00 0.00 H new ATOM 0 HB2 GLN A 38 12.268 -5.738 -3.927 1.00 0.00 H new ATOM 0 HB3 GLN A 38 11.681 -7.010 -2.873 1.00 0.00 H new ATOM 0 HG2 GLN A 38 11.903 -8.672 -4.717 1.00 0.00 H new ATOM 0 HG3 GLN A 38 12.422 -7.409 -5.816 1.00 0.00 H new ATOM 0 HE21 GLN A 38 14.342 -9.178 -5.777 1.00 0.00 H new ATOM 0 HE22 GLN A 38 15.643 -8.790 -4.648 1.00 0.00 H new ATOM 436 N ALA A 39 9.733 -4.282 -3.543 1.00 0.00 N ATOM 437 CA ALA A 39 9.044 -3.349 -2.658 1.00 0.00 C ATOM 438 C ALA A 39 7.538 -3.406 -2.885 1.00 0.00 C ATOM 439 O ALA A 39 6.756 -3.343 -1.937 1.00 0.00 O ATOM 440 CB ALA A 39 9.545 -1.925 -2.913 1.00 0.00 C ATOM 0 H ALA A 39 10.377 -3.846 -4.203 1.00 0.00 H new ATOM 0 HA ALA A 39 9.255 -3.632 -1.627 1.00 0.00 H new ATOM 0 HB1 ALA A 39 9.027 -1.233 -2.249 1.00 0.00 H new ATOM 0 HB2 ALA A 39 10.617 -1.877 -2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.348 -1.650 -3.949 1.00 0.00 H new ATOM 446 N MET A 40 7.139 -3.533 -4.145 1.00 0.00 N ATOM 447 CA MET A 40 5.722 -3.604 -4.485 1.00 0.00 C ATOM 448 C MET A 40 5.088 -4.857 -3.887 1.00 0.00 C ATOM 449 O MET A 40 3.966 -4.827 -3.397 1.00 0.00 O ATOM 450 CB MET A 40 5.547 -3.619 -6.002 1.00 0.00 C ATOM 451 CG MET A 40 5.773 -2.210 -6.556 1.00 0.00 C ATOM 452 SD MET A 40 5.705 -2.258 -8.365 1.00 0.00 S ATOM 453 CE MET A 40 3.962 -2.720 -8.518 1.00 0.00 C ATOM 0 H MET A 40 7.771 -3.589 -4.944 1.00 0.00 H new ATOM 0 HA MET A 40 5.226 -2.726 -4.071 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.253 -4.316 -6.453 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.547 -3.967 -6.260 1.00 0.00 H new ATOM 0 HG2 MET A 40 5.014 -1.529 -6.170 1.00 0.00 H new ATOM 0 HG3 MET A 40 6.740 -1.829 -6.227 1.00 0.00 H new ATOM 0 HE1 MET A 40 3.586 -2.403 -9.491 1.00 0.00 H new ATOM 0 HE2 MET A 40 3.863 -3.802 -8.425 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.386 -2.234 -7.730 1.00 0.00 H new ATOM 463 N LYS A 41 5.817 -5.962 -3.940 1.00 0.00 N ATOM 464 CA LYS A 41 5.323 -7.221 -3.400 1.00 0.00 C ATOM 465 C LYS A 41 5.198 -7.150 -1.881 1.00 0.00 C ATOM 466 O LYS A 41 4.323 -7.783 -1.287 1.00 0.00 O ATOM 467 CB LYS A 41 6.261 -8.364 -3.785 1.00 0.00 C ATOM 468 CG LYS A 41 5.660 -9.698 -3.331 1.00 0.00 C ATOM 469 CD LYS A 41 6.555 -10.849 -3.800 1.00 0.00 C ATOM 470 CE LYS A 41 5.938 -12.182 -3.374 1.00 0.00 C ATOM 471 NZ LYS A 41 5.974 -12.296 -1.889 1.00 0.00 N1+ ATOM 0 H LYS A 41 6.750 -6.013 -4.350 1.00 0.00 H new ATOM 0 HA LYS A 41 4.335 -7.406 -3.823 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.417 -8.372 -4.864 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.237 -8.218 -3.323 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.566 -9.716 -2.245 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.656 -9.814 -3.740 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.667 -10.818 -4.884 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.553 -10.745 -3.373 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.910 -12.249 -3.729 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.486 -13.009 -3.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.814 -13.286 -1.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.903 -11.985 -1.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.230 -11.697 -1.477 1.00 0.00 H new ATOM 485 N MET A 42 6.103 -6.407 -1.254 1.00 0.00 N ATOM 486 CA MET A 42 6.102 -6.286 0.199 1.00 0.00 C ATOM 487 C MET A 42 4.818 -5.633 0.696 1.00 0.00 C ATOM 488 O MET A 42 4.216 -6.096 1.665 1.00 0.00 O ATOM 489 CB MET A 42 7.302 -5.447 0.649 1.00 0.00 C ATOM 490 CG MET A 42 8.576 -6.292 0.580 1.00 0.00 C ATOM 491 SD MET A 42 10.011 -5.251 0.958 1.00 0.00 S ATOM 492 CE MET A 42 9.592 -4.900 2.684 1.00 0.00 C ATOM 0 H MET A 42 6.841 -5.883 -1.724 1.00 0.00 H new ATOM 0 HA MET A 42 6.168 -7.289 0.622 1.00 0.00 H new ATOM 0 HB2 MET A 42 7.402 -4.568 0.013 1.00 0.00 H new ATOM 0 HB3 MET A 42 7.146 -5.088 1.666 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.516 -7.119 1.288 1.00 0.00 H new ATOM 0 HG3 MET A 42 8.682 -6.730 -0.413 1.00 0.00 H new ATOM 0 HE1 MET A 42 10.504 -4.700 3.246 1.00 0.00 H new ATOM 0 HE2 MET A 42 8.939 -4.029 2.730 1.00 0.00 H new ATOM 0 HE3 MET A 42 9.081 -5.760 3.116 1.00 0.00 H new ATOM 502 N ILE A 43 4.407 -4.565 0.029 1.00 0.00 N ATOM 503 CA ILE A 43 3.193 -3.859 0.412 1.00 0.00 C ATOM 504 C ILE A 43 1.952 -4.662 0.037 1.00 0.00 C ATOM 505 O ILE A 43 0.910 -4.533 0.674 1.00 0.00 O ATOM 506 CB ILE A 43 3.148 -2.492 -0.272 1.00 0.00 C ATOM 507 CG1 ILE A 43 3.297 -2.673 -1.781 1.00 0.00 C ATOM 508 CG2 ILE A 43 4.294 -1.619 0.250 1.00 0.00 C ATOM 509 CD1 ILE A 43 3.033 -1.345 -2.490 1.00 0.00 C ATOM 0 H ILE A 43 4.893 -4.170 -0.776 1.00 0.00 H new ATOM 0 HA ILE A 43 3.203 -3.726 1.494 1.00 0.00 H new ATOM 0 HB ILE A 43 2.195 -2.010 -0.054 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.300 -3.028 -2.017 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.599 -3.431 -2.136 1.00 0.00 H new ATOM 0 HG21 ILE A 43 4.261 -0.645 -0.238 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.191 -1.489 1.327 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.247 -2.101 0.033 1.00 0.00 H new ATOM 0 HD11 ILE A 43 3.141 -1.479 -3.566 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.021 -1.008 -2.266 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.749 -0.599 -2.144 1.00 0.00 H new ATOM 521 N ILE A 44 2.078 -5.484 -0.996 1.00 0.00 N ATOM 522 CA ILE A 44 0.960 -6.301 -1.452 1.00 0.00 C ATOM 523 C ILE A 44 0.561 -7.310 -0.381 1.00 0.00 C ATOM 524 O ILE A 44 -0.624 -7.526 -0.131 1.00 0.00 O ATOM 525 CB ILE A 44 1.338 -7.037 -2.735 1.00 0.00 C ATOM 526 CG1 ILE A 44 1.232 -6.077 -3.924 1.00 0.00 C ATOM 527 CG2 ILE A 44 0.391 -8.217 -2.947 1.00 0.00 C ATOM 528 CD1 ILE A 44 1.988 -6.659 -5.121 1.00 0.00 C ATOM 0 H ILE A 44 2.938 -5.603 -1.532 1.00 0.00 H new ATOM 0 HA ILE A 44 0.113 -5.644 -1.649 1.00 0.00 H new ATOM 0 HB ILE A 44 2.361 -7.404 -2.654 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.186 -5.918 -4.184 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.646 -5.104 -3.657 1.00 0.00 H new ATOM 0 HG21 ILE A 44 0.662 -8.741 -3.863 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.467 -8.901 -2.102 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.633 -7.852 -3.027 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.912 -5.975 -5.967 1.00 0.00 H new ATOM 0 HD12 ILE A 44 3.037 -6.795 -4.858 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.554 -7.621 -5.392 1.00 0.00 H new ATOM 540 N ASN A 45 1.558 -7.924 0.245 1.00 0.00 N ATOM 541 CA ASN A 45 1.297 -8.910 1.287 1.00 0.00 C ATOM 542 C ASN A 45 0.570 -8.264 2.461 1.00 0.00 C ATOM 543 O ASN A 45 -0.341 -8.859 3.043 1.00 0.00 O ATOM 544 CB ASN A 45 2.615 -9.519 1.773 1.00 0.00 C ATOM 545 CG ASN A 45 2.343 -10.503 2.905 1.00 0.00 C ATOM 546 OD1 ASN A 45 2.551 -10.178 4.074 1.00 0.00 O ATOM 547 ND2 ASN A 45 1.897 -11.698 2.627 1.00 0.00 N ATOM 0 H ASN A 45 2.546 -7.759 0.052 1.00 0.00 H new ATOM 0 HA ASN A 45 0.667 -9.696 0.870 1.00 0.00 H new ATOM 0 HB2 ASN A 45 3.117 -10.027 0.950 1.00 0.00 H new ATOM 0 HB3 ASN A 45 3.285 -8.731 2.117 1.00 0.00 H new ATOM 0 HD21 ASN A 45 1.720 -12.364 3.379 1.00 0.00 H new ATOM 0 HD22 ASN A 45 1.725 -11.966 1.658 1.00 0.00 H new ATOM 554 N ASP A 46 0.984 -7.046 2.804 1.00 0.00 N ATOM 555 CA ASP A 46 0.380 -6.329 3.902 1.00 0.00 C ATOM 556 C ASP A 46 -1.154 -6.353 3.790 1.00 0.00 C ATOM 557 O ASP A 46 -1.701 -5.997 2.738 1.00 0.00 O ATOM 558 CB ASP A 46 0.864 -4.887 3.943 1.00 0.00 C ATOM 559 CG ASP A 46 1.597 -4.622 5.259 1.00 0.00 C ATOM 560 OD1 ASP A 46 2.740 -5.036 5.372 1.00 0.00 O1- ATOM 561 OD2 ASP A 46 1.008 -4.005 6.133 1.00 0.00 O ATOM 0 H ASP A 46 1.735 -6.543 2.332 1.00 0.00 H new ATOM 0 HA ASP A 46 0.678 -6.827 4.824 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.528 -4.693 3.101 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.018 -4.207 3.845 1.00 0.00 H new ATOM 566 N PRO A 47 -1.849 -6.738 4.831 1.00 0.00 N ATOM 567 CA PRO A 47 -3.335 -6.785 4.834 1.00 0.00 C ATOM 568 C PRO A 47 -3.954 -5.502 4.282 1.00 0.00 C ATOM 569 O PRO A 47 -5.049 -5.523 3.723 1.00 0.00 O ATOM 570 CB PRO A 47 -3.678 -6.954 6.317 1.00 0.00 C ATOM 571 CG PRO A 47 -2.492 -7.609 6.934 1.00 0.00 C ATOM 572 CD PRO A 47 -1.290 -7.187 6.118 1.00 0.00 C ATOM 0 HA PRO A 47 -3.723 -7.582 4.200 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.880 -5.990 6.784 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -4.572 -7.564 6.445 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -2.380 -7.305 7.975 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -2.602 -8.693 6.929 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -0.738 -6.386 6.611 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -0.595 -8.015 5.980 1.00 0.00 H new ATOM 580 N ARG A 48 -3.246 -4.390 4.443 1.00 0.00 N ATOM 581 CA ARG A 48 -3.736 -3.107 3.956 1.00 0.00 C ATOM 582 C ARG A 48 -3.982 -3.162 2.451 1.00 0.00 C ATOM 583 O ARG A 48 -4.876 -2.489 1.935 1.00 0.00 O ATOM 584 CB ARG A 48 -2.720 -2.004 4.269 1.00 0.00 C ATOM 585 CG ARG A 48 -2.708 -1.733 5.775 1.00 0.00 C ATOM 586 CD ARG A 48 -1.660 -0.669 6.093 1.00 0.00 C ATOM 587 NE ARG A 48 -1.656 -0.375 7.522 1.00 0.00 N ATOM 588 CZ ARG A 48 -0.929 -1.094 8.374 1.00 0.00 C ATOM 589 NH1 ARG A 48 -0.176 -2.065 7.932 1.00 0.00 N ATOM 590 NH2 ARG A 48 -0.912 -0.782 9.640 1.00 0.00 N1+ ATOM 0 H ARG A 48 -2.337 -4.351 4.904 1.00 0.00 H new ATOM 0 HA ARG A 48 -4.678 -2.886 4.459 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -1.727 -2.304 3.935 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -2.977 -1.094 3.727 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -3.692 -1.399 6.103 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -2.486 -2.651 6.319 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -0.674 -1.016 5.783 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -1.871 0.239 5.528 1.00 0.00 H new ATOM 0 HE ARG A 48 -2.222 0.397 7.875 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -0.145 -2.272 6.934 1.00 0.00 H new ATOM 0 HH12 ARG A 48 0.381 -2.616 8.585 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -1.456 0.013 9.977 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.355 -1.333 10.294 1.00 0.00 H new ATOM 604 N TYR A 49 -3.185 -3.962 1.754 1.00 0.00 N ATOM 605 CA TYR A 49 -3.326 -4.092 0.308 1.00 0.00 C ATOM 606 C TYR A 49 -4.727 -4.579 -0.050 1.00 0.00 C ATOM 607 O TYR A 49 -5.374 -4.034 -0.943 1.00 0.00 O ATOM 608 CB TYR A 49 -2.292 -5.082 -0.228 1.00 0.00 C ATOM 609 CG TYR A 49 -2.503 -5.282 -1.709 1.00 0.00 C ATOM 610 CD1 TYR A 49 -1.950 -4.375 -2.622 1.00 0.00 C ATOM 611 CD2 TYR A 49 -3.251 -6.371 -2.170 1.00 0.00 C ATOM 612 CE1 TYR A 49 -2.147 -4.559 -3.996 1.00 0.00 C ATOM 613 CE2 TYR A 49 -3.448 -6.555 -3.544 1.00 0.00 C ATOM 614 CZ TYR A 49 -2.896 -5.648 -4.457 1.00 0.00 C ATOM 615 OH TYR A 49 -3.089 -5.829 -5.812 1.00 0.00 O ATOM 0 H TYR A 49 -2.440 -4.527 2.162 1.00 0.00 H new ATOM 0 HA TYR A 49 -3.164 -3.114 -0.145 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.285 -4.709 -0.041 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -2.381 -6.035 0.294 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.372 -3.535 -2.267 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -3.677 -7.070 -1.465 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.721 -3.860 -4.701 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -4.025 -7.396 -3.899 1.00 0.00 H new ATOM 0 HH TYR A 49 -3.630 -6.632 -5.961 1.00 0.00 H new ATOM 625 N SER A 50 -5.192 -5.606 0.656 1.00 0.00 N ATOM 626 CA SER A 50 -6.520 -6.154 0.403 1.00 0.00 C ATOM 627 C SER A 50 -7.591 -5.088 0.621 1.00 0.00 C ATOM 628 O SER A 50 -8.527 -4.965 -0.167 1.00 0.00 O ATOM 629 CB SER A 50 -6.781 -7.337 1.335 1.00 0.00 C ATOM 630 OG SER A 50 -5.820 -8.354 1.083 1.00 0.00 O ATOM 0 H SER A 50 -4.674 -6.072 1.401 1.00 0.00 H new ATOM 0 HA SER A 50 -6.563 -6.490 -0.633 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.723 -7.015 2.375 1.00 0.00 H new ATOM 0 HB3 SER A 50 -7.788 -7.724 1.177 1.00 0.00 H new ATOM 0 HG SER A 50 -5.983 -9.114 1.680 1.00 0.00 H new ATOM 636 N ALA A 51 -7.440 -4.316 1.693 1.00 0.00 N ATOM 637 CA ALA A 51 -8.398 -3.260 2.002 1.00 0.00 C ATOM 638 C ALA A 51 -8.371 -2.180 0.925 1.00 0.00 C ATOM 639 O ALA A 51 -9.404 -1.608 0.579 1.00 0.00 O ATOM 640 CB ALA A 51 -8.070 -2.639 3.361 1.00 0.00 C ATOM 0 H ALA A 51 -6.670 -4.400 2.357 1.00 0.00 H new ATOM 0 HA ALA A 51 -9.396 -3.698 2.035 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -8.790 -1.851 3.584 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -8.120 -3.406 4.133 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -7.066 -2.216 3.335 1.00 0.00 H new ATOM 646 N LEU A 52 -7.180 -1.903 0.401 1.00 0.00 N ATOM 647 CA LEU A 52 -7.030 -0.886 -0.632 1.00 0.00 C ATOM 648 C LEU A 52 -7.813 -1.270 -1.882 1.00 0.00 C ATOM 649 O LEU A 52 -8.462 -0.428 -2.503 1.00 0.00 O ATOM 650 CB LEU A 52 -5.549 -0.720 -0.988 1.00 0.00 C ATOM 651 CG LEU A 52 -4.868 0.159 0.062 1.00 0.00 C ATOM 652 CD1 LEU A 52 -3.375 -0.174 0.116 1.00 0.00 C ATOM 653 CD2 LEU A 52 -5.044 1.633 -0.314 1.00 0.00 C ATOM 0 H LEU A 52 -6.312 -2.365 0.673 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.422 0.056 -0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.063 -1.695 -1.032 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -5.450 -0.269 -1.975 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.319 -0.026 1.037 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.889 0.452 0.864 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.246 -1.223 0.382 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.925 0.011 -0.859 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.559 2.260 0.434 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.592 1.816 -1.289 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.106 1.874 -0.355 1.00 0.00 H new ATOM 665 N ALA A 53 -7.751 -2.547 -2.244 1.00 0.00 N ATOM 666 CA ALA A 53 -8.462 -3.032 -3.422 1.00 0.00 C ATOM 667 C ALA A 53 -9.969 -2.879 -3.239 1.00 0.00 C ATOM 668 O ALA A 53 -10.686 -2.527 -4.177 1.00 0.00 O ATOM 669 CB ALA A 53 -8.123 -4.503 -3.668 1.00 0.00 C ATOM 0 H ALA A 53 -7.220 -3.260 -1.744 1.00 0.00 H new ATOM 0 HA ALA A 53 -8.150 -2.439 -4.281 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -8.658 -4.857 -4.549 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -7.050 -4.607 -3.829 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -8.419 -5.094 -2.802 1.00 0.00 H new ATOM 675 N LYS A 54 -10.443 -3.144 -2.026 1.00 0.00 N ATOM 676 CA LYS A 54 -11.867 -3.031 -1.730 1.00 0.00 C ATOM 677 C LYS A 54 -12.228 -1.593 -1.372 1.00 0.00 C ATOM 678 O LYS A 54 -13.404 -1.233 -1.318 1.00 0.00 O ATOM 679 CB LYS A 54 -12.231 -3.955 -0.567 1.00 0.00 C ATOM 680 CG LYS A 54 -12.071 -5.412 -1.003 1.00 0.00 C ATOM 681 CD LYS A 54 -12.422 -6.337 0.165 1.00 0.00 C ATOM 682 CE LYS A 54 -12.268 -7.794 -0.274 1.00 0.00 C ATOM 683 NZ LYS A 54 -12.602 -8.695 0.867 1.00 0.00 N1+ ATOM 0 H LYS A 54 -9.867 -3.437 -1.237 1.00 0.00 H new ATOM 0 HA LYS A 54 -12.429 -3.323 -2.617 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.590 -3.748 0.290 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -13.257 -3.770 -0.249 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -12.719 -5.621 -1.854 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -11.047 -5.594 -1.330 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.770 -6.131 1.014 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -13.444 -6.152 0.495 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.924 -8.002 -1.119 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.247 -7.978 -0.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -12.497 -9.686 0.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.959 -8.503 1.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.583 -8.526 1.167 1.00 0.00 H new ATOM 697 N LEU A 55 -11.210 -0.775 -1.127 1.00 0.00 N ATOM 698 CA LEU A 55 -11.432 0.622 -0.773 1.00 0.00 C ATOM 699 C LEU A 55 -12.537 0.742 0.272 1.00 0.00 C ATOM 700 O LEU A 55 -13.096 1.819 0.478 1.00 0.00 O ATOM 701 CB LEU A 55 -11.817 1.422 -2.019 1.00 0.00 C ATOM 702 CG LEU A 55 -10.737 2.464 -2.311 1.00 0.00 C ATOM 703 CD1 LEU A 55 -11.044 3.160 -3.638 1.00 0.00 C ATOM 704 CD2 LEU A 55 -10.715 3.503 -1.186 1.00 0.00 C ATOM 0 H LEU A 55 -10.229 -1.053 -1.167 1.00 0.00 H new ATOM 0 HA LEU A 55 -10.508 1.022 -0.355 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -11.932 0.753 -2.872 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -12.778 1.912 -1.866 1.00 0.00 H new ATOM 0 HG LEU A 55 -9.766 1.973 -2.374 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -10.274 3.903 -3.846 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -11.062 2.422 -4.440 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -12.015 3.652 -3.575 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -9.945 4.247 -1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -11.686 3.993 -1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -10.497 3.009 -0.239 1.00 0.00 H new ATOM 716 N SER A 56 -12.846 -0.371 0.929 1.00 0.00 N ATOM 717 CA SER A 56 -13.886 -0.379 1.952 1.00 0.00 C ATOM 718 C SER A 56 -13.565 -1.404 3.034 1.00 0.00 C ATOM 719 O SER A 56 -12.502 -2.025 3.019 1.00 0.00 O ATOM 720 CB SER A 56 -15.238 -0.710 1.318 1.00 0.00 C ATOM 721 OG SER A 56 -15.138 -1.944 0.619 1.00 0.00 O ATOM 0 H SER A 56 -12.395 -1.273 0.773 1.00 0.00 H new ATOM 0 HA SER A 56 -13.930 0.611 2.407 1.00 0.00 H new ATOM 0 HB2 SER A 56 -16.007 -0.776 2.087 1.00 0.00 H new ATOM 0 HB3 SER A 56 -15.537 0.085 0.635 1.00 0.00 H new ATOM 0 HG SER A 56 -14.588 -1.822 -0.183 1.00 0.00 H new