USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 274 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 29 TYR OH : rot 180:sc= 0.336 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 158:sc= 0.613 (180deg=0.0596) USER MOD Set 2.1: A 5 ASN : amide:sc= -0.337 K(o=-0.93,f=-0.27) USER MOD Set 2.2: A 9 ASN : amide:sc= -0.596 X(o=-0.93,f=-0.82) USER MOD Single : A 16 HIS : no HD1:sc= -0.332 K(o=-0.33,f=-1.4) USER MOD Single : A 17 ASN : amide:sc= -1.95! X(o=-2!,f=-1.6) USER MOD Single : A 18 HIS : no HD1:sc= -0.0689 X(o=-0.069,f=-0.54) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 146:sc= -0.385 (180deg=-1.79) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.726 -1.926 4.921 1.00 0.87 N ATOM 11 CA PHE A 2 1.648 -2.847 4.610 1.00 0.62 C ATOM 12 C PHE A 2 1.949 -3.578 3.309 1.00 0.61 C ATOM 13 O PHE A 2 1.230 -3.445 2.321 1.00 1.03 O ATOM 14 CB PHE A 2 0.321 -2.093 4.494 1.00 0.60 C ATOM 15 CG PHE A 2 0.025 -1.216 5.676 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.486 -1.758 6.845 1.00 0.81 C ATOM 17 CD2 PHE A 2 0.253 0.148 5.618 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.761 -0.955 7.934 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.020 0.956 6.704 1.00 1.03 C ATOM 20 CZ PHE A 2 -0.517 0.408 7.862 1.00 1.06 C ATOM 0 HA PHE A 2 1.565 -3.576 5.417 1.00 0.62 H new ATOM 0 HB2 PHE A 2 0.338 -1.481 3.592 1.00 0.60 H new ATOM 0 HB3 PHE A 2 -0.488 -2.814 4.375 1.00 0.60 H new ATOM 0 HD1 PHE A 2 -0.671 -2.820 6.905 1.00 0.81 H new ATOM 0 HD2 PHE A 2 0.649 0.585 4.713 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -1.164 -1.387 8.838 1.00 0.98 H new ATOM 0 HE2 PHE A 2 0.157 2.020 6.643 1.00 1.03 H new ATOM 0 HZ PHE A 2 -0.717 1.039 8.716 1.00 1.06 H new ATOM 30 N GLY A 3 3.037 -4.327 3.311 1.00 0.70 N ATOM 31 CA GLY A 3 3.489 -4.980 2.105 1.00 0.68 C ATOM 32 C GLY A 3 4.451 -4.101 1.344 1.00 0.62 C ATOM 33 O GLY A 3 5.473 -4.564 0.839 1.00 0.93 O ATOM 0 H GLY A 3 3.619 -4.495 4.132 1.00 0.70 H new ATOM 0 HA2 GLY A 3 3.974 -5.923 2.357 1.00 0.68 H new ATOM 0 HA3 GLY A 3 2.633 -5.220 1.474 1.00 0.68 H new ATOM 37 N CYS A 4 4.114 -2.825 1.274 1.00 0.67 N ATOM 38 CA CYS A 4 4.988 -1.834 0.686 1.00 0.67 C ATOM 39 C CYS A 4 5.974 -1.331 1.729 1.00 0.63 C ATOM 40 O CYS A 4 5.584 -0.736 2.735 1.00 0.99 O ATOM 41 CB CYS A 4 4.177 -0.667 0.129 1.00 0.92 C ATOM 42 SG CYS A 4 5.199 0.693 -0.519 1.00 1.42 S ATOM 0 H CYS A 4 3.231 -2.452 1.622 1.00 0.67 H new ATOM 0 HA CYS A 4 5.537 -2.296 -0.134 1.00 0.67 H new ATOM 0 HB2 CYS A 4 3.529 -1.034 -0.667 1.00 0.92 H new ATOM 0 HB3 CYS A 4 3.528 -0.279 0.915 1.00 0.92 H new ATOM 47 N ASN A 5 7.245 -1.596 1.495 1.00 0.63 N ATOM 48 CA ASN A 5 8.292 -1.186 2.414 1.00 0.68 C ATOM 49 C ASN A 5 9.336 -0.366 1.674 1.00 0.67 C ATOM 50 O ASN A 5 10.537 -0.497 1.912 1.00 0.87 O ATOM 51 CB ASN A 5 8.942 -2.409 3.070 1.00 0.85 C ATOM 52 CG ASN A 5 7.958 -3.211 3.901 1.00 1.03 C ATOM 53 OD1 ASN A 5 7.783 -2.963 5.093 1.00 1.57 O ATOM 54 ND2 ASN A 5 7.303 -4.178 3.277 1.00 0.92 N ATOM 0 H ASN A 5 7.580 -2.096 0.672 1.00 0.63 H new ATOM 0 HA ASN A 5 7.849 -0.572 3.199 1.00 0.68 H new ATOM 0 HB2 ASN A 5 9.367 -3.049 2.297 1.00 0.85 H new ATOM 0 HB3 ASN A 5 9.767 -2.083 3.703 1.00 0.85 H new ATOM 0 HD21 ASN A 5 6.627 -4.747 3.786 1.00 0.92 H new ATOM 0 HD22 ASN A 5 7.475 -4.354 2.287 1.00 0.92 H new ATOM 61 N GLY A 6 8.867 0.464 0.754 1.00 0.64 N ATOM 62 CA GLY A 6 9.755 1.344 0.032 1.00 0.77 C ATOM 63 C GLY A 6 10.247 0.755 -1.267 1.00 0.55 C ATOM 64 O GLY A 6 9.948 -0.393 -1.574 1.00 0.55 O ATOM 0 H GLY A 6 7.883 0.542 0.496 1.00 0.64 H new ATOM 0 HA2 GLY A 6 9.239 2.282 -0.174 1.00 0.77 H new ATOM 0 HA3 GLY A 6 10.611 1.583 0.663 1.00 0.77 H new ATOM 68 N PRO A 7 11.005 1.550 -2.040 1.00 0.72 N ATOM 69 CA PRO A 7 11.571 1.178 -3.342 1.00 0.81 C ATOM 70 C PRO A 7 12.019 -0.280 -3.459 1.00 0.78 C ATOM 71 O PRO A 7 11.863 -0.908 -4.508 1.00 0.97 O ATOM 72 CB PRO A 7 12.805 2.080 -3.451 1.00 1.07 C ATOM 73 CG PRO A 7 12.631 3.181 -2.449 1.00 1.06 C ATOM 74 CD PRO A 7 11.344 2.935 -1.708 1.00 1.03 C ATOM 0 HA PRO A 7 10.819 1.295 -4.122 1.00 0.81 H new ATOM 0 HB2 PRO A 7 13.715 1.515 -3.249 1.00 1.07 H new ATOM 0 HB3 PRO A 7 12.898 2.486 -4.458 1.00 1.07 H new ATOM 0 HG2 PRO A 7 13.472 3.202 -1.756 1.00 1.06 H new ATOM 0 HG3 PRO A 7 12.605 4.150 -2.948 1.00 1.06 H new ATOM 0 HD2 PRO A 7 11.470 3.069 -0.634 1.00 1.03 H new ATOM 0 HD3 PRO A 7 10.562 3.625 -2.026 1.00 1.03 H new ATOM 82 N TRP A 8 12.574 -0.803 -2.381 1.00 0.77 N ATOM 83 CA TRP A 8 13.218 -2.114 -2.392 1.00 0.98 C ATOM 84 C TRP A 8 12.218 -3.243 -2.144 1.00 0.88 C ATOM 85 O TRP A 8 12.573 -4.420 -2.211 1.00 1.10 O ATOM 86 CB TRP A 8 14.321 -2.151 -1.333 1.00 1.25 C ATOM 87 CG TRP A 8 14.547 -0.822 -0.678 1.00 1.34 C ATOM 88 CD1 TRP A 8 14.011 -0.394 0.499 1.00 1.33 C ATOM 89 CD2 TRP A 8 15.349 0.258 -1.170 1.00 2.11 C ATOM 90 NE1 TRP A 8 14.436 0.880 0.777 1.00 1.96 N ATOM 91 CE2 TRP A 8 15.259 1.303 -0.232 1.00 2.56 C ATOM 92 CE3 TRP A 8 16.137 0.443 -2.308 1.00 2.70 C ATOM 93 CZ2 TRP A 8 15.925 2.513 -0.399 1.00 3.57 C ATOM 94 CZ3 TRP A 8 16.797 1.644 -2.471 1.00 3.69 C ATOM 95 CH2 TRP A 8 16.688 2.665 -1.521 1.00 4.12 C ATOM 0 H TRP A 8 12.594 -0.337 -1.474 1.00 0.77 H new ATOM 0 HA TRP A 8 13.647 -2.269 -3.382 1.00 0.98 H new ATOM 0 HB2 TRP A 8 14.061 -2.886 -0.571 1.00 1.25 H new ATOM 0 HB3 TRP A 8 15.250 -2.485 -1.795 1.00 1.25 H new ATOM 0 HD1 TRP A 8 13.347 -0.974 1.123 1.00 1.33 H new ATOM 0 HE1 TRP A 8 14.181 1.424 1.601 1.00 1.96 H new ATOM 0 HE3 TRP A 8 16.228 -0.339 -3.047 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 15.842 3.303 0.332 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 17.409 1.798 -3.348 1.00 3.69 H new ATOM 0 HH2 TRP A 8 17.218 3.593 -1.678 1.00 4.12 H new ATOM 106 N ASN A 9 10.976 -2.878 -1.858 1.00 0.66 N ATOM 107 CA ASN A 9 9.923 -3.850 -1.577 1.00 0.70 C ATOM 108 C ASN A 9 8.572 -3.141 -1.527 1.00 0.61 C ATOM 109 O ASN A 9 7.853 -3.201 -0.533 1.00 0.83 O ATOM 110 CB ASN A 9 10.209 -4.576 -0.251 1.00 0.88 C ATOM 111 CG ASN A 9 9.172 -5.635 0.097 1.00 1.11 C ATOM 112 OD1 ASN A 9 8.536 -6.222 -0.780 1.00 1.60 O ATOM 113 ND2 ASN A 9 9.008 -5.896 1.383 1.00 1.30 N ATOM 0 H ASN A 9 10.669 -1.906 -1.814 1.00 0.66 H new ATOM 0 HA ASN A 9 9.898 -4.595 -2.372 1.00 0.70 H new ATOM 0 HB2 ASN A 9 11.191 -5.045 -0.307 1.00 0.88 H new ATOM 0 HB3 ASN A 9 10.252 -3.842 0.554 1.00 0.88 H new ATOM 0 HD21 ASN A 9 8.336 -6.605 1.678 1.00 1.30 H new ATOM 0 HD22 ASN A 9 9.553 -5.389 2.080 1.00 1.30 H new ATOM 120 N GLU A 10 8.240 -2.450 -2.604 1.00 0.63 N ATOM 121 CA GLU A 10 7.005 -1.684 -2.667 1.00 0.64 C ATOM 122 C GLU A 10 5.890 -2.492 -3.319 1.00 0.55 C ATOM 123 O GLU A 10 5.407 -2.154 -4.402 1.00 1.21 O ATOM 124 CB GLU A 10 7.221 -0.350 -3.401 1.00 0.89 C ATOM 125 CG GLU A 10 8.357 -0.356 -4.421 1.00 0.69 C ATOM 126 CD GLU A 10 8.164 -1.359 -5.541 1.00 1.11 C ATOM 127 OE1 GLU A 10 8.674 -2.493 -5.425 1.00 1.62 O ATOM 128 OE2 GLU A 10 7.491 -1.022 -6.538 1.00 1.55 O ATOM 0 H GLU A 10 8.809 -2.403 -3.449 1.00 0.63 H new ATOM 0 HA GLU A 10 6.700 -1.459 -1.645 1.00 0.64 H new ATOM 0 HB2 GLU A 10 6.296 -0.078 -3.910 1.00 0.89 H new ATOM 0 HB3 GLU A 10 7.419 0.427 -2.662 1.00 0.89 H new ATOM 0 HG2 GLU A 10 8.453 0.641 -4.851 1.00 0.69 H new ATOM 0 HG3 GLU A 10 9.294 -0.574 -3.908 1.00 0.69 H new ATOM 135 N ASP A 11 5.484 -3.564 -2.652 1.00 0.55 N ATOM 136 CA ASP A 11 4.401 -4.398 -3.151 1.00 0.50 C ATOM 137 C ASP A 11 3.071 -3.681 -2.975 1.00 0.53 C ATOM 138 O ASP A 11 2.565 -3.548 -1.857 1.00 1.03 O ATOM 139 CB ASP A 11 4.367 -5.744 -2.430 1.00 0.65 C ATOM 140 CG ASP A 11 3.422 -6.723 -3.097 1.00 1.13 C ATOM 141 OD1 ASP A 11 3.875 -7.532 -3.930 1.00 1.78 O ATOM 142 OD2 ASP A 11 2.212 -6.683 -2.788 1.00 1.49 O ATOM 0 H ASP A 11 5.887 -3.875 -1.768 1.00 0.55 H new ATOM 0 HA ASP A 11 4.574 -4.584 -4.211 1.00 0.50 H new ATOM 0 HB2 ASP A 11 5.371 -6.168 -2.407 1.00 0.65 H new ATOM 0 HB3 ASP A 11 4.061 -5.593 -1.395 1.00 0.65 H new ATOM 147 N ASP A 12 2.522 -3.213 -4.083 1.00 0.60 N ATOM 148 CA ASP A 12 1.286 -2.443 -4.064 1.00 0.64 C ATOM 149 C ASP A 12 0.092 -3.331 -3.751 1.00 0.51 C ATOM 150 O ASP A 12 -0.854 -2.897 -3.099 1.00 0.51 O ATOM 151 CB ASP A 12 1.076 -1.748 -5.411 1.00 0.85 C ATOM 152 CG ASP A 12 -0.174 -0.891 -5.446 1.00 1.58 C ATOM 153 OD1 ASP A 12 -1.226 -1.386 -5.894 1.00 2.40 O ATOM 154 OD2 ASP A 12 -0.118 0.277 -4.995 1.00 1.76 O ATOM 0 H ASP A 12 2.915 -3.353 -5.014 1.00 0.60 H new ATOM 0 HA ASP A 12 1.370 -1.691 -3.279 1.00 0.64 H new ATOM 0 HB2 ASP A 12 1.943 -1.125 -5.632 1.00 0.85 H new ATOM 0 HB3 ASP A 12 1.016 -2.501 -6.197 1.00 0.85 H new ATOM 159 N LEU A 13 0.157 -4.585 -4.186 1.00 0.47 N ATOM 160 CA LEU A 13 -0.968 -5.496 -4.071 1.00 0.44 C ATOM 161 C LEU A 13 -1.305 -5.768 -2.609 1.00 0.34 C ATOM 162 O LEU A 13 -2.462 -5.670 -2.214 1.00 0.31 O ATOM 163 CB LEU A 13 -0.655 -6.807 -4.784 1.00 0.52 C ATOM 164 CG LEU A 13 -1.829 -7.449 -5.549 1.00 0.68 C ATOM 165 CD1 LEU A 13 -3.050 -7.603 -4.666 1.00 0.95 C ATOM 166 CD2 LEU A 13 -2.177 -6.627 -6.780 1.00 0.98 C ATOM 0 H LEU A 13 0.984 -4.992 -4.623 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.833 -5.028 -4.541 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.160 -6.632 -5.487 1.00 0.52 H new ATOM 0 HB3 LEU A 13 -0.291 -7.523 -4.046 1.00 0.52 H new ATOM 0 HG LEU A 13 -1.511 -8.443 -5.863 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -3.858 -8.059 -5.238 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -2.805 -8.238 -3.814 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -3.367 -6.623 -4.309 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -3.008 -7.096 -7.307 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -2.462 -5.620 -6.476 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -1.311 -6.576 -7.440 1.00 0.98 H new ATOM 178 N ARG A 14 -0.298 -6.114 -1.814 1.00 0.35 N ATOM 179 CA ARG A 14 -0.504 -6.371 -0.389 1.00 0.36 C ATOM 180 C ARG A 14 -1.214 -5.206 0.291 1.00 0.33 C ATOM 181 O ARG A 14 -2.206 -5.396 0.996 1.00 0.37 O ATOM 182 CB ARG A 14 0.830 -6.632 0.302 1.00 0.46 C ATOM 183 CG ARG A 14 1.455 -7.963 -0.080 1.00 0.77 C ATOM 184 CD ARG A 14 2.818 -8.147 0.559 1.00 1.03 C ATOM 185 NE ARG A 14 2.733 -8.283 2.013 1.00 1.93 N ATOM 186 CZ ARG A 14 3.783 -8.226 2.835 1.00 2.94 C ATOM 187 NH1 ARG A 14 5.008 -8.057 2.346 1.00 3.20 N ATOM 188 NH2 ARG A 14 3.608 -8.341 4.146 1.00 4.04 N ATOM 0 H ARG A 14 0.666 -6.223 -2.128 1.00 0.35 H new ATOM 0 HA ARG A 14 -1.136 -7.255 -0.303 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.523 -5.828 0.053 1.00 0.46 H new ATOM 0 HB3 ARG A 14 0.683 -6.604 1.382 1.00 0.46 H new ATOM 0 HG2 ARG A 14 0.797 -8.776 0.227 1.00 0.77 H new ATOM 0 HG3 ARG A 14 1.550 -8.022 -1.164 1.00 0.77 H new ATOM 0 HD2 ARG A 14 3.297 -9.032 0.140 1.00 1.03 H new ATOM 0 HD3 ARG A 14 3.451 -7.295 0.312 1.00 1.03 H new ATOM 0 HE ARG A 14 1.812 -8.431 2.425 1.00 1.93 H new ATOM 0 HH11 ARG A 14 5.148 -7.970 1.339 1.00 3.20 H new ATOM 0 HH12 ARG A 14 5.808 -8.014 2.978 1.00 3.20 H new ATOM 0 HH21 ARG A 14 2.671 -8.473 4.526 1.00 4.04 H new ATOM 0 HH22 ARG A 14 4.411 -8.297 4.773 1.00 4.04 H new ATOM 202 N CYS A 15 -0.703 -4.006 0.078 1.00 0.34 N ATOM 203 CA CYS A 15 -1.327 -2.805 0.626 1.00 0.37 C ATOM 204 C CYS A 15 -2.719 -2.601 0.032 1.00 0.27 C ATOM 205 O CYS A 15 -3.667 -2.261 0.741 1.00 0.28 O ATOM 206 CB CYS A 15 -0.459 -1.574 0.372 1.00 0.50 C ATOM 207 SG CYS A 15 -1.109 -0.057 1.134 1.00 1.47 S ATOM 0 H CYS A 15 0.140 -3.833 -0.469 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.424 -2.940 1.703 1.00 0.37 H new ATOM 0 HB2 CYS A 15 0.544 -1.762 0.754 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.367 -1.420 -0.703 1.00 0.50 H new ATOM 212 N HIS A 16 -2.832 -2.825 -1.274 1.00 0.26 N ATOM 213 CA HIS A 16 -4.111 -2.758 -1.975 1.00 0.25 C ATOM 214 C HIS A 16 -5.124 -3.686 -1.304 1.00 0.23 C ATOM 215 O HIS A 16 -6.272 -3.310 -1.082 1.00 0.26 O ATOM 216 CB HIS A 16 -3.898 -3.145 -3.449 1.00 0.33 C ATOM 217 CG HIS A 16 -5.122 -3.087 -4.314 1.00 0.45 C ATOM 218 ND1 HIS A 16 -5.531 -1.944 -4.962 1.00 0.67 N ATOM 219 CD2 HIS A 16 -6.011 -4.049 -4.659 1.00 0.55 C ATOM 220 CE1 HIS A 16 -6.618 -2.200 -5.662 1.00 0.83 C ATOM 221 NE2 HIS A 16 -6.931 -3.469 -5.497 1.00 0.75 N ATOM 0 H HIS A 16 -2.042 -3.058 -1.875 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.506 -1.743 -1.931 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.142 -2.485 -3.874 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.495 -4.157 -3.486 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.998 -5.079 -4.335 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -7.160 -1.490 -6.268 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.727 -3.943 -5.923 1.00 0.75 H new ATOM 230 N ASN A 17 -4.671 -4.887 -0.968 1.00 0.26 N ATOM 231 CA ASN A 17 -5.485 -5.868 -0.262 1.00 0.34 C ATOM 232 C ASN A 17 -5.839 -5.373 1.136 1.00 0.34 C ATOM 233 O ASN A 17 -6.991 -5.458 1.563 1.00 0.42 O ATOM 234 CB ASN A 17 -4.730 -7.199 -0.167 1.00 0.43 C ATOM 235 CG ASN A 17 -4.625 -7.909 -1.503 1.00 0.50 C ATOM 236 OD1 ASN A 17 -5.478 -7.751 -2.371 1.00 0.53 O ATOM 237 ND2 ASN A 17 -3.584 -8.715 -1.670 1.00 0.58 N ATOM 0 H ASN A 17 -3.726 -5.209 -1.178 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.410 -6.014 -0.820 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.728 -7.017 0.223 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -5.236 -7.849 0.547 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -3.472 -9.229 -2.544 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -2.896 -8.820 -0.925 1.00 0.58 H new ATOM 244 N HIS A 18 -4.840 -4.842 1.833 1.00 0.32 N ATOM 245 CA HIS A 18 -5.024 -4.321 3.185 1.00 0.37 C ATOM 246 C HIS A 18 -6.101 -3.240 3.215 1.00 0.34 C ATOM 247 O HIS A 18 -6.995 -3.267 4.059 1.00 0.44 O ATOM 248 CB HIS A 18 -3.700 -3.755 3.722 1.00 0.42 C ATOM 249 CG HIS A 18 -3.811 -3.116 5.071 1.00 0.54 C ATOM 250 ND1 HIS A 18 -3.884 -3.832 6.244 1.00 1.06 N ATOM 251 CD2 HIS A 18 -3.862 -1.815 5.423 1.00 0.72 C ATOM 252 CE1 HIS A 18 -3.976 -2.997 7.261 1.00 1.03 C ATOM 253 NE2 HIS A 18 -3.964 -1.767 6.790 1.00 0.71 N ATOM 0 H HIS A 18 -3.886 -4.760 1.481 1.00 0.32 H new ATOM 0 HA HIS A 18 -5.347 -5.145 3.822 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.967 -4.560 3.772 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.318 -3.020 3.014 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -3.829 -0.968 4.753 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -4.049 -3.275 8.302 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -4.021 -0.917 7.351 1.00 0.71 H new ATOM 262 N CYS A 19 -6.007 -2.296 2.291 1.00 0.25 N ATOM 263 CA CYS A 19 -6.941 -1.182 2.241 1.00 0.25 C ATOM 264 C CYS A 19 -8.345 -1.650 1.871 1.00 0.21 C ATOM 265 O CYS A 19 -9.325 -1.059 2.305 1.00 0.28 O ATOM 266 CB CYS A 19 -6.454 -0.122 1.255 1.00 0.33 C ATOM 267 SG CYS A 19 -4.819 0.577 1.665 1.00 0.56 S ATOM 0 H CYS A 19 -5.292 -2.279 1.564 1.00 0.25 H new ATOM 0 HA CYS A 19 -6.988 -0.740 3.236 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -6.411 -0.560 0.258 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -7.184 0.686 1.216 1.00 0.33 H new ATOM 272 N LYS A 20 -8.445 -2.716 1.083 1.00 0.29 N ATOM 273 CA LYS A 20 -9.749 -3.257 0.709 1.00 0.44 C ATOM 274 C LYS A 20 -10.406 -3.954 1.893 1.00 0.48 C ATOM 275 O LYS A 20 -11.631 -3.948 2.027 1.00 0.60 O ATOM 276 CB LYS A 20 -9.627 -4.227 -0.464 1.00 0.67 C ATOM 277 CG LYS A 20 -9.269 -3.550 -1.774 1.00 0.82 C ATOM 278 CD LYS A 20 -9.145 -4.545 -2.911 1.00 1.10 C ATOM 279 CE LYS A 20 -10.488 -5.149 -3.273 1.00 1.58 C ATOM 280 NZ LYS A 20 -10.383 -6.088 -4.418 1.00 2.10 N ATOM 0 H LYS A 20 -7.648 -3.219 0.694 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.376 -2.420 0.402 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -8.868 -4.973 -0.231 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -10.571 -4.759 -0.585 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -10.031 -2.811 -2.020 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -8.328 -3.012 -1.659 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -8.721 -4.049 -3.784 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -8.453 -5.338 -2.627 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -10.894 -5.675 -2.409 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -11.189 -4.352 -3.520 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -11.322 -6.479 -4.634 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -10.019 -5.581 -5.250 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -9.734 -6.863 -4.173 1.00 2.10 H new ATOM 294 N SER A 21 -9.584 -4.547 2.751 1.00 0.48 N ATOM 295 CA SER A 21 -10.075 -5.196 3.957 1.00 0.62 C ATOM 296 C SER A 21 -10.684 -4.154 4.895 1.00 0.57 C ATOM 297 O SER A 21 -11.573 -4.454 5.691 1.00 0.76 O ATOM 298 CB SER A 21 -8.937 -5.951 4.654 1.00 0.77 C ATOM 299 OG SER A 21 -9.424 -6.762 5.712 1.00 1.53 O ATOM 0 H SER A 21 -8.572 -4.591 2.632 1.00 0.48 H new ATOM 0 HA SER A 21 -10.847 -5.916 3.686 1.00 0.62 H new ATOM 0 HB2 SER A 21 -8.413 -6.573 3.928 1.00 0.77 H new ATOM 0 HB3 SER A 21 -8.211 -5.238 5.045 1.00 0.77 H new ATOM 0 HG SER A 21 -8.675 -7.231 6.136 1.00 1.53 H new ATOM 305 N ILE A 22 -10.198 -2.925 4.785 1.00 0.42 N ATOM 306 CA ILE A 22 -10.754 -1.810 5.532 1.00 0.45 C ATOM 307 C ILE A 22 -11.883 -1.177 4.729 1.00 0.38 C ATOM 308 O ILE A 22 -11.659 -0.662 3.633 1.00 0.37 O ATOM 309 CB ILE A 22 -9.686 -0.737 5.826 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.444 -1.367 6.458 1.00 0.60 C ATOM 311 CG2 ILE A 22 -10.260 0.339 6.739 1.00 0.60 C ATOM 312 CD1 ILE A 22 -7.289 -0.403 6.609 1.00 0.68 C ATOM 0 H ILE A 22 -9.415 -2.676 4.181 1.00 0.42 H new ATOM 0 HA ILE A 22 -11.127 -2.194 6.482 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.391 -0.277 4.883 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -8.707 -1.763 7.439 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -8.124 -2.212 5.848 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.497 1.091 6.940 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -11.115 0.810 6.254 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.580 -0.113 7.678 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.443 -0.918 7.064 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -7.000 -0.025 5.628 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -7.591 0.430 7.244 1.00 0.68 H new ATOM 324 N LYS A 23 -13.093 -1.228 5.258 1.00 0.45 N ATOM 325 CA LYS A 23 -14.237 -0.693 4.554 1.00 0.46 C ATOM 326 C LYS A 23 -14.095 0.808 4.351 1.00 0.50 C ATOM 327 O LYS A 23 -13.773 1.557 5.281 1.00 0.60 O ATOM 328 CB LYS A 23 -15.524 -1.027 5.299 1.00 0.59 C ATOM 329 CG LYS A 23 -16.737 -0.284 4.780 1.00 0.77 C ATOM 330 CD LYS A 23 -17.992 -0.622 5.568 1.00 0.92 C ATOM 331 CE LYS A 23 -18.313 -2.107 5.506 1.00 1.64 C ATOM 332 NZ LYS A 23 -19.555 -2.436 6.247 1.00 2.51 N ATOM 0 H LYS A 23 -13.305 -1.634 6.170 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.284 -1.158 3.569 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.707 -2.099 5.227 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -15.392 -0.796 6.356 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -16.554 0.789 4.832 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -16.891 -0.531 3.729 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -17.861 -0.321 6.607 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -18.833 -0.051 5.175 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -18.420 -2.412 4.465 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -17.481 -2.676 5.921 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -19.739 -3.457 6.180 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -19.444 -2.168 7.246 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -20.354 -1.913 5.835 1.00 2.51 H new ATOM 346 N GLY A 24 -14.329 1.230 3.123 1.00 0.50 N ATOM 347 CA GLY A 24 -14.175 2.624 2.772 1.00 0.59 C ATOM 348 C GLY A 24 -13.052 2.846 1.780 1.00 0.57 C ATOM 349 O GLY A 24 -12.960 3.910 1.168 1.00 0.79 O ATOM 0 H GLY A 24 -14.626 0.627 2.355 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.109 2.995 2.350 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -13.980 3.204 3.674 1.00 0.59 H new ATOM 353 N TYR A 25 -12.195 1.843 1.613 1.00 0.44 N ATOM 354 CA TYR A 25 -11.064 1.957 0.699 1.00 0.41 C ATOM 355 C TYR A 25 -11.087 0.847 -0.342 1.00 0.43 C ATOM 356 O TYR A 25 -11.648 -0.227 -0.111 1.00 0.49 O ATOM 357 CB TYR A 25 -9.745 1.913 1.466 1.00 0.39 C ATOM 358 CG TYR A 25 -9.649 2.938 2.567 1.00 0.45 C ATOM 359 CD1 TYR A 25 -9.685 2.561 3.903 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.527 4.286 2.269 1.00 0.50 C ATOM 361 CE1 TYR A 25 -9.601 3.502 4.909 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.440 5.232 3.268 1.00 0.60 C ATOM 363 CZ TYR A 25 -9.468 4.816 4.603 1.00 0.66 C ATOM 364 OH TYR A 25 -9.395 5.780 5.582 1.00 0.77 O ATOM 0 H TYR A 25 -12.262 0.947 2.096 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.148 2.916 0.188 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -9.618 0.919 1.895 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -8.923 2.066 0.767 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -9.780 1.516 4.159 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.500 4.601 1.236 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -9.641 3.191 5.942 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -9.351 6.280 3.023 1.00 0.60 H new ATOM 0 HH TYR A 25 -9.300 6.662 5.166 1.00 0.77 H new ATOM 374 N LYS A 26 -10.476 1.117 -1.486 1.00 0.48 N ATOM 375 CA LYS A 26 -10.428 0.165 -2.583 1.00 0.56 C ATOM 376 C LYS A 26 -8.992 -0.214 -2.925 1.00 0.50 C ATOM 377 O LYS A 26 -8.753 -1.109 -3.735 1.00 0.63 O ATOM 378 CB LYS A 26 -11.120 0.744 -3.805 1.00 0.74 C ATOM 379 CG LYS A 26 -10.608 2.109 -4.208 1.00 0.77 C ATOM 380 CD LYS A 26 -11.705 2.929 -4.853 1.00 1.50 C ATOM 381 CE LYS A 26 -11.979 2.515 -6.294 1.00 1.98 C ATOM 382 NZ LYS A 26 -12.684 1.208 -6.397 1.00 2.51 N ATOM 0 H LYS A 26 -10.001 1.999 -1.679 1.00 0.48 H new ATOM 0 HA LYS A 26 -10.949 -0.739 -2.268 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -10.993 0.057 -4.642 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -12.190 0.812 -3.607 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -10.226 2.632 -3.331 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -9.775 1.999 -4.902 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -12.620 2.827 -4.270 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -11.427 3.983 -4.829 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -12.578 3.285 -6.780 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -11.035 2.457 -6.836 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -13.327 1.224 -7.214 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -11.987 0.446 -6.520 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -13.231 1.039 -5.529 1.00 2.51 H new ATOM 396 N GLY A 27 -8.037 0.477 -2.323 1.00 0.50 N ATOM 397 CA GLY A 27 -6.643 0.167 -2.563 1.00 0.56 C ATOM 398 C GLY A 27 -5.715 1.148 -1.883 1.00 0.36 C ATOM 399 O GLY A 27 -6.173 2.035 -1.164 1.00 0.32 O ATOM 0 H GLY A 27 -8.201 1.246 -1.673 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -6.430 -0.840 -2.205 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -6.451 0.172 -3.636 1.00 0.56 H new ATOM 403 N GLY A 28 -4.416 0.990 -2.105 1.00 0.38 N ATOM 404 CA GLY A 28 -3.445 1.887 -1.508 1.00 0.38 C ATOM 405 C GLY A 28 -2.335 2.249 -2.473 1.00 0.44 C ATOM 406 O GLY A 28 -2.307 1.754 -3.596 1.00 0.63 O ATOM 0 H GLY A 28 -4.017 0.255 -2.689 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -3.947 2.796 -1.177 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.016 1.419 -0.622 1.00 0.38 H new ATOM 410 N TYR A 29 -1.442 3.131 -2.051 1.00 0.39 N ATOM 411 CA TYR A 29 -0.288 3.504 -2.862 1.00 0.44 C ATOM 412 C TYR A 29 0.839 4.014 -1.978 1.00 0.39 C ATOM 413 O TYR A 29 0.601 4.718 -0.993 1.00 0.42 O ATOM 414 CB TYR A 29 -0.662 4.571 -3.899 1.00 0.54 C ATOM 415 CG TYR A 29 -1.155 5.869 -3.297 1.00 0.56 C ATOM 416 CD1 TYR A 29 -2.410 5.947 -2.718 1.00 0.77 C ATOM 417 CD2 TYR A 29 -0.366 7.012 -3.308 1.00 0.85 C ATOM 418 CE1 TYR A 29 -2.869 7.121 -2.160 1.00 0.90 C ATOM 419 CE2 TYR A 29 -0.819 8.193 -2.753 1.00 0.98 C ATOM 420 CZ TYR A 29 -2.070 8.241 -2.179 1.00 0.88 C ATOM 421 OH TYR A 29 -2.526 9.412 -1.624 1.00 1.08 O ATOM 0 H TYR A 29 -1.493 3.604 -1.149 1.00 0.39 H new ATOM 0 HA TYR A 29 0.049 2.613 -3.392 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.208 4.779 -4.521 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.435 4.170 -4.555 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -3.042 5.071 -2.703 1.00 0.77 H new ATOM 0 HD2 TYR A 29 0.616 6.977 -3.757 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -3.850 7.161 -1.710 1.00 0.90 H new ATOM 0 HE2 TYR A 29 -0.195 9.074 -2.769 1.00 0.98 H new ATOM 0 HH TYR A 29 -1.842 10.107 -1.718 1.00 1.08 H new ATOM 431 N CYS A 30 2.059 3.643 -2.325 1.00 0.40 N ATOM 432 CA CYS A 30 3.237 4.095 -1.598 1.00 0.40 C ATOM 433 C CYS A 30 3.519 5.563 -1.912 1.00 0.43 C ATOM 434 O CYS A 30 4.110 5.887 -2.945 1.00 0.55 O ATOM 435 CB CYS A 30 4.444 3.235 -1.972 1.00 0.52 C ATOM 436 SG CYS A 30 4.086 1.451 -2.031 1.00 1.10 S ATOM 0 H CYS A 30 2.262 3.026 -3.111 1.00 0.40 H new ATOM 0 HA CYS A 30 3.051 3.996 -0.529 1.00 0.40 H new ATOM 0 HB2 CYS A 30 4.817 3.553 -2.945 1.00 0.52 H new ATOM 0 HB3 CYS A 30 5.242 3.412 -1.251 1.00 0.52 H new ATOM 441 N ALA A 31 3.095 6.448 -1.017 1.00 0.44 N ATOM 442 CA ALA A 31 3.186 7.879 -1.259 1.00 0.60 C ATOM 443 C ALA A 31 4.481 8.465 -0.712 1.00 0.80 C ATOM 444 O ALA A 31 5.449 8.629 -1.449 1.00 1.49 O ATOM 445 CB ALA A 31 1.985 8.594 -0.658 1.00 0.62 C ATOM 0 H ALA A 31 2.685 6.197 -0.117 1.00 0.44 H new ATOM 0 HA ALA A 31 3.188 8.031 -2.338 1.00 0.60 H new ATOM 0 HB1 ALA A 31 2.067 9.664 -0.847 1.00 0.62 H new ATOM 0 HB2 ALA A 31 1.070 8.214 -1.113 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.956 8.416 0.417 1.00 0.62 H new ATOM 451 N LYS A 32 4.496 8.754 0.588 1.00 0.79 N ATOM 452 CA LYS A 32 5.620 9.432 1.217 1.00 0.93 C ATOM 453 C LYS A 32 6.908 8.634 1.056 1.00 1.00 C ATOM 454 O LYS A 32 7.076 7.577 1.672 1.00 1.29 O ATOM 455 CB LYS A 32 5.341 9.668 2.703 1.00 1.00 C ATOM 456 CG LYS A 32 3.999 10.329 2.984 1.00 1.15 C ATOM 457 CD LYS A 32 3.922 11.728 2.395 1.00 1.55 C ATOM 458 CE LYS A 32 2.576 12.374 2.677 1.00 1.93 C ATOM 459 NZ LYS A 32 2.510 13.763 2.155 1.00 2.35 N ATOM 0 H LYS A 32 3.735 8.526 1.227 1.00 0.79 H new ATOM 0 HA LYS A 32 5.746 10.393 0.718 1.00 0.93 H new ATOM 0 HB2 LYS A 32 5.380 8.712 3.226 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.135 10.290 3.117 1.00 1.00 H new ATOM 0 HG2 LYS A 32 3.199 9.716 2.570 1.00 1.15 H new ATOM 0 HG3 LYS A 32 3.837 10.379 4.061 1.00 1.15 H new ATOM 0 HD2 LYS A 32 4.718 12.345 2.812 1.00 1.55 H new ATOM 0 HD3 LYS A 32 4.086 11.681 1.319 1.00 1.55 H new ATOM 0 HE2 LYS A 32 1.784 11.777 2.223 1.00 1.93 H new ATOM 0 HE3 LYS A 32 2.394 12.381 3.752 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 1.577 14.170 2.367 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 3.249 14.339 2.606 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 2.658 13.754 1.126 1.00 2.35 H new ATOM 473 N GLY A 33 7.790 9.126 0.190 1.00 1.08 N ATOM 474 CA GLY A 33 9.082 8.499 -0.020 1.00 1.17 C ATOM 475 C GLY A 33 8.980 7.139 -0.680 1.00 1.02 C ATOM 476 O GLY A 33 9.981 6.440 -0.833 1.00 1.14 O ATOM 0 H GLY A 33 7.629 9.959 -0.376 1.00 1.08 H new ATOM 0 HA2 GLY A 33 9.700 9.151 -0.637 1.00 1.17 H new ATOM 0 HA3 GLY A 33 9.589 8.394 0.939 1.00 1.17 H new ATOM 480 N GLY A 34 7.774 6.769 -1.083 1.00 0.87 N ATOM 481 CA GLY A 34 7.552 5.449 -1.630 1.00 0.80 C ATOM 482 C GLY A 34 7.498 4.385 -0.551 1.00 0.63 C ATOM 483 O GLY A 34 7.472 3.194 -0.849 1.00 0.76 O ATOM 0 H GLY A 34 6.944 7.361 -1.040 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.618 5.442 -2.192 1.00 0.80 H new ATOM 0 HA3 GLY A 34 8.349 5.210 -2.334 1.00 0.80 H new ATOM 487 N PHE A 35 7.481 4.813 0.705 1.00 0.52 N ATOM 488 CA PHE A 35 7.431 3.883 1.826 1.00 0.45 C ATOM 489 C PHE A 35 6.045 3.859 2.454 1.00 0.45 C ATOM 490 O PHE A 35 5.508 2.796 2.768 1.00 0.65 O ATOM 491 CB PHE A 35 8.458 4.262 2.902 1.00 0.53 C ATOM 492 CG PHE A 35 9.891 4.015 2.520 1.00 0.63 C ATOM 493 CD1 PHE A 35 10.581 4.924 1.737 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.548 2.877 2.956 1.00 0.78 C ATOM 495 CE1 PHE A 35 11.899 4.701 1.393 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.867 2.648 2.615 1.00 0.94 C ATOM 497 CZ PHE A 35 12.544 3.561 1.831 1.00 0.98 C ATOM 0 H PHE A 35 7.501 5.797 0.973 1.00 0.52 H new ATOM 0 HA PHE A 35 7.667 2.894 1.434 1.00 0.45 H new ATOM 0 HB2 PHE A 35 8.338 5.318 3.143 1.00 0.53 H new ATOM 0 HB3 PHE A 35 8.237 3.701 3.810 1.00 0.53 H new ATOM 0 HD1 PHE A 35 10.083 5.818 1.391 1.00 0.75 H new ATOM 0 HD2 PHE A 35 10.023 2.160 3.570 1.00 0.78 H new ATOM 0 HE1 PHE A 35 12.426 5.418 0.781 1.00 0.91 H new ATOM 0 HE2 PHE A 35 12.368 1.756 2.961 1.00 0.94 H new ATOM 0 HZ PHE A 35 13.575 3.384 1.561 1.00 0.98 H new ATOM 507 N VAL A 36 5.464 5.037 2.626 1.00 0.41 N ATOM 508 CA VAL A 36 4.205 5.160 3.339 1.00 0.49 C ATOM 509 C VAL A 36 3.035 4.922 2.404 1.00 0.47 C ATOM 510 O VAL A 36 2.701 5.775 1.578 1.00 0.51 O ATOM 511 CB VAL A 36 4.059 6.547 3.994 1.00 0.62 C ATOM 512 CG1 VAL A 36 2.756 6.644 4.771 1.00 0.72 C ATOM 513 CG2 VAL A 36 5.247 6.839 4.896 1.00 0.73 C ATOM 0 H VAL A 36 5.845 5.919 2.282 1.00 0.41 H new ATOM 0 HA VAL A 36 4.204 4.403 4.123 1.00 0.49 H new ATOM 0 HB VAL A 36 4.037 7.297 3.203 1.00 0.62 H new ATOM 0 HG11 VAL A 36 2.675 7.632 5.224 1.00 0.72 H new ATOM 0 HG12 VAL A 36 1.916 6.486 4.094 1.00 0.72 H new ATOM 0 HG13 VAL A 36 2.741 5.884 5.552 1.00 0.72 H new ATOM 0 HG21 VAL A 36 5.126 7.823 5.350 1.00 0.73 H new ATOM 0 HG22 VAL A 36 5.304 6.083 5.679 1.00 0.73 H new ATOM 0 HG23 VAL A 36 6.164 6.821 4.307 1.00 0.73 H new ATOM 523 N CYS A 37 2.421 3.762 2.527 1.00 0.51 N ATOM 524 CA CYS A 37 1.287 3.421 1.696 1.00 0.56 C ATOM 525 C CYS A 37 0.013 4.010 2.280 1.00 0.48 C ATOM 526 O CYS A 37 -0.310 3.795 3.449 1.00 0.62 O ATOM 527 CB CYS A 37 1.153 1.908 1.553 1.00 0.70 C ATOM 528 SG CYS A 37 -0.021 1.406 0.257 1.00 1.48 S ATOM 0 H CYS A 37 2.690 3.040 3.196 1.00 0.51 H new ATOM 0 HA CYS A 37 1.450 3.844 0.704 1.00 0.56 H new ATOM 0 HB2 CYS A 37 2.132 1.483 1.330 1.00 0.70 H new ATOM 0 HB3 CYS A 37 0.832 1.487 2.506 1.00 0.70 H new ATOM 533 N LYS A 38 -0.695 4.770 1.465 1.00 0.40 N ATOM 534 CA LYS A 38 -1.924 5.409 1.893 1.00 0.39 C ATOM 535 C LYS A 38 -3.090 4.820 1.123 1.00 0.35 C ATOM 536 O LYS A 38 -2.982 4.547 -0.068 1.00 0.47 O ATOM 537 CB LYS A 38 -1.828 6.915 1.661 1.00 0.53 C ATOM 538 CG LYS A 38 -2.517 7.775 2.719 1.00 0.73 C ATOM 539 CD LYS A 38 -4.039 7.689 2.683 1.00 1.16 C ATOM 540 CE LYS A 38 -4.661 8.780 1.818 1.00 1.28 C ATOM 541 NZ LYS A 38 -4.556 8.492 0.362 1.00 1.56 N ATOM 0 H LYS A 38 -0.437 4.960 0.497 1.00 0.40 H new ATOM 0 HA LYS A 38 -2.082 5.234 2.957 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.775 7.194 1.616 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -2.261 7.146 0.688 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -2.168 7.470 3.706 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -2.217 8.814 2.582 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -4.336 6.712 2.301 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -4.429 7.767 3.698 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -5.711 8.895 2.086 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -4.171 9.730 2.032 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -5.283 9.029 -0.152 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -3.614 8.770 0.020 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -4.697 7.475 0.198 1.00 1.56 H new ATOM 555 N CYS A 39 -4.190 4.631 1.811 1.00 0.28 N ATOM 556 CA CYS A 39 -5.363 3.994 1.223 1.00 0.29 C ATOM 557 C CYS A 39 -6.264 5.018 0.537 1.00 0.40 C ATOM 558 O CYS A 39 -6.240 6.204 0.872 1.00 0.59 O ATOM 559 CB CYS A 39 -6.151 3.242 2.297 1.00 0.39 C ATOM 560 SG CYS A 39 -5.209 1.924 3.134 1.00 0.54 S ATOM 0 H CYS A 39 -4.306 4.908 2.786 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.017 3.286 0.469 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.497 3.956 3.044 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -7.039 2.804 1.840 1.00 0.39 H new ATOM 565 N TYR A 40 -7.037 4.554 -0.434 1.00 0.39 N ATOM 566 CA TYR A 40 -8.001 5.391 -1.134 1.00 0.55 C ATOM 567 C TYR A 40 -9.262 4.588 -1.418 1.00 0.98 C ATOM 568 O TYR A 40 -10.365 5.177 -1.419 1.00 1.72 O ATOM 569 CB TYR A 40 -7.414 5.947 -2.440 1.00 0.63 C ATOM 570 CG TYR A 40 -6.872 4.897 -3.387 1.00 0.60 C ATOM 571 CD1 TYR A 40 -5.520 4.585 -3.427 1.00 0.68 C ATOM 572 CD2 TYR A 40 -7.725 4.212 -4.237 1.00 0.75 C ATOM 573 CE1 TYR A 40 -5.034 3.622 -4.291 1.00 0.74 C ATOM 574 CE2 TYR A 40 -7.250 3.248 -5.102 1.00 0.84 C ATOM 575 CZ TYR A 40 -5.850 2.984 -5.126 1.00 0.77 C ATOM 576 OH TYR A 40 -5.429 1.993 -5.991 1.00 0.92 O ATOM 577 OXT TYR A 40 -9.144 3.361 -1.603 1.00 1.48 O ATOM 0 H TYR A 40 -7.014 3.587 -0.759 1.00 0.39 H new ATOM 0 HA TYR A 40 -8.248 6.240 -0.497 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -8.186 6.518 -2.956 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -6.613 6.644 -2.195 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -4.836 5.104 -2.772 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -8.781 4.437 -4.222 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -3.980 3.385 -4.288 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -7.925 2.705 -5.747 1.00 0.84 H new ATOM 0 HH TYR A 40 -6.194 1.664 -6.508 1.00 0.92 H new