USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 276 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 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 14 LYS NZ :NH3+ -165:sc= -0.0341 (180deg=-0.292) USER MOD Single : A 16 HIS : no HD1:sc= -0.249 K(o=-0.25,f=-0.98) USER MOD Single : A 17 ASN : amide:sc= -0.828 K(o=-0.83,f=-1.6!) USER MOD Single : A 18 HIS : no HD1:sc= -3.19! C(o=-3.2!,f=-3.7!) USER MOD Single : A 20 LYS NZ :NH3+ 147:sc= -0.951 (180deg=-2.45!) USER MOD Single : A 21 SER OG : rot 73:sc= 0.00127 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 165:sc= -0.0489 (180deg=-0.275) USER MOD Single : A 38 LYS NZ :NH3+ -174:sc= 1.03 (180deg=1.01) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.293 -2.929 5.154 1.00 0.58 N ATOM 11 CA PHE A 2 1.075 -3.501 4.616 1.00 0.59 C ATOM 12 C PHE A 2 1.275 -3.889 3.160 1.00 0.60 C ATOM 13 O PHE A 2 0.738 -3.253 2.255 1.00 0.84 O ATOM 14 CB PHE A 2 -0.053 -2.488 4.723 1.00 0.66 C ATOM 15 CG PHE A 2 -0.324 -2.016 6.118 1.00 0.74 C ATOM 16 CD1 PHE A 2 -0.039 -0.714 6.492 1.00 0.78 C ATOM 17 CD2 PHE A 2 -0.873 -2.873 7.051 1.00 0.89 C ATOM 18 CE1 PHE A 2 -0.299 -0.277 7.774 1.00 0.91 C ATOM 19 CE2 PHE A 2 -1.134 -2.444 8.333 1.00 1.01 C ATOM 20 CZ PHE A 2 -0.849 -1.143 8.697 1.00 0.99 C ATOM 0 HA PHE A 2 0.820 -4.393 5.188 1.00 0.59 H new ATOM 0 HB2 PHE A 2 0.187 -1.626 4.100 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -0.963 -2.930 4.318 1.00 0.66 H new ATOM 0 HD1 PHE A 2 0.391 -0.033 5.772 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -1.100 -3.891 6.772 1.00 0.89 H new ATOM 0 HE1 PHE A 2 -0.073 0.741 8.055 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -1.562 -3.125 9.054 1.00 1.01 H new ATOM 0 HZ PHE A 2 -1.056 -0.804 9.701 1.00 0.99 H new ATOM 30 N GLY A 3 2.063 -4.920 2.938 1.00 0.67 N ATOM 31 CA GLY A 3 2.354 -5.348 1.589 1.00 0.77 C ATOM 32 C GLY A 3 3.733 -4.909 1.168 1.00 0.66 C ATOM 33 O GLY A 3 4.559 -5.727 0.768 1.00 0.89 O ATOM 0 H GLY A 3 2.510 -5.473 3.669 1.00 0.67 H new ATOM 0 HA2 GLY A 3 2.278 -6.433 1.524 1.00 0.77 H new ATOM 0 HA3 GLY A 3 1.613 -4.935 0.905 1.00 0.77 H new ATOM 37 N CYS A 4 3.991 -3.618 1.267 1.00 0.59 N ATOM 38 CA CYS A 4 5.309 -3.098 1.005 1.00 0.61 C ATOM 39 C CYS A 4 6.022 -2.785 2.315 1.00 0.69 C ATOM 40 O CYS A 4 5.506 -2.066 3.172 1.00 1.67 O ATOM 41 CB CYS A 4 5.253 -1.877 0.082 1.00 0.67 C ATOM 42 SG CYS A 4 4.019 -0.610 0.513 1.00 1.06 S ATOM 0 H CYS A 4 3.300 -2.914 1.528 1.00 0.59 H new ATOM 0 HA CYS A 4 5.885 -3.862 0.483 1.00 0.61 H new ATOM 0 HB2 CYS A 4 6.237 -1.409 0.071 1.00 0.67 H new ATOM 0 HB3 CYS A 4 5.052 -2.222 -0.932 1.00 0.67 H new ATOM 47 N ASN A 5 7.193 -3.376 2.469 1.00 0.79 N ATOM 48 CA ASN A 5 7.994 -3.244 3.683 1.00 0.74 C ATOM 49 C ASN A 5 9.242 -2.413 3.427 1.00 0.83 C ATOM 50 O ASN A 5 10.225 -2.504 4.162 1.00 1.36 O ATOM 51 CB ASN A 5 8.399 -4.633 4.186 1.00 0.79 C ATOM 52 CG ASN A 5 7.296 -5.323 4.956 1.00 0.85 C ATOM 53 OD1 ASN A 5 7.158 -5.146 6.165 1.00 1.68 O ATOM 54 ND2 ASN A 5 6.510 -6.123 4.268 1.00 1.09 N ATOM 0 H ASN A 5 7.621 -3.965 1.755 1.00 0.79 H new ATOM 0 HA ASN A 5 7.391 -2.738 4.437 1.00 0.74 H new ATOM 0 HB2 ASN A 5 8.685 -5.253 3.336 1.00 0.79 H new ATOM 0 HB3 ASN A 5 9.278 -4.541 4.824 1.00 0.79 H new ATOM 0 HD21 ASN A 5 5.754 -6.622 4.737 1.00 1.09 H new ATOM 0 HD22 ASN A 5 6.656 -6.244 3.266 1.00 1.09 H new ATOM 61 N GLY A 6 9.194 -1.608 2.382 1.00 0.55 N ATOM 62 CA GLY A 6 10.351 -0.850 1.965 1.00 0.55 C ATOM 63 C GLY A 6 10.472 -0.828 0.458 1.00 0.44 C ATOM 64 O GLY A 6 9.703 -1.500 -0.222 1.00 0.50 O ATOM 0 H GLY A 6 8.363 -1.464 1.808 1.00 0.55 H new ATOM 0 HA2 GLY A 6 10.277 0.170 2.342 1.00 0.55 H new ATOM 0 HA3 GLY A 6 11.251 -1.286 2.399 1.00 0.55 H new ATOM 68 N PRO A 7 11.427 -0.065 -0.090 1.00 0.44 N ATOM 69 CA PRO A 7 11.632 0.059 -1.542 1.00 0.51 C ATOM 70 C PRO A 7 11.726 -1.289 -2.255 1.00 0.58 C ATOM 71 O PRO A 7 11.070 -1.523 -3.271 1.00 0.72 O ATOM 72 CB PRO A 7 12.973 0.795 -1.667 1.00 0.58 C ATOM 73 CG PRO A 7 13.525 0.918 -0.283 1.00 0.61 C ATOM 74 CD PRO A 7 12.372 0.767 0.662 1.00 0.55 C ATOM 0 HA PRO A 7 10.791 0.574 -2.006 1.00 0.51 H new ATOM 0 HB2 PRO A 7 13.659 0.243 -2.310 1.00 0.58 H new ATOM 0 HB3 PRO A 7 12.835 1.778 -2.117 1.00 0.58 H new ATOM 0 HG2 PRO A 7 14.278 0.152 -0.098 1.00 0.61 H new ATOM 0 HG3 PRO A 7 14.012 1.883 -0.146 1.00 0.61 H new ATOM 0 HD2 PRO A 7 12.675 0.290 1.594 1.00 0.55 H new ATOM 0 HD3 PRO A 7 11.938 1.732 0.925 1.00 0.55 H new ATOM 82 N TRP A 8 12.548 -2.169 -1.710 1.00 0.64 N ATOM 83 CA TRP A 8 12.812 -3.469 -2.309 1.00 0.82 C ATOM 84 C TRP A 8 11.663 -4.431 -2.028 1.00 0.73 C ATOM 85 O TRP A 8 11.522 -5.468 -2.676 1.00 0.87 O ATOM 86 CB TRP A 8 14.117 -4.038 -1.745 1.00 1.03 C ATOM 87 CG TRP A 8 14.973 -3.004 -1.076 1.00 1.12 C ATOM 88 CD1 TRP A 8 14.832 -2.539 0.198 1.00 1.06 C ATOM 89 CD2 TRP A 8 16.090 -2.304 -1.637 1.00 1.57 C ATOM 90 NE1 TRP A 8 15.785 -1.589 0.463 1.00 1.38 N ATOM 91 CE2 TRP A 8 16.574 -1.431 -0.644 1.00 1.71 C ATOM 92 CE3 TRP A 8 16.729 -2.331 -2.878 1.00 1.99 C ATOM 93 CZ2 TRP A 8 17.665 -0.591 -0.857 1.00 2.22 C ATOM 94 CZ3 TRP A 8 17.813 -1.498 -3.087 1.00 2.50 C ATOM 95 CH2 TRP A 8 18.271 -0.639 -2.081 1.00 2.60 C ATOM 0 H TRP A 8 13.052 -2.004 -0.839 1.00 0.64 H new ATOM 0 HA TRP A 8 12.905 -3.347 -3.388 1.00 0.82 H new ATOM 0 HB2 TRP A 8 13.883 -4.825 -1.028 1.00 1.03 H new ATOM 0 HB3 TRP A 8 14.683 -4.501 -2.553 1.00 1.03 H new ATOM 0 HD1 TRP A 8 14.079 -2.871 0.897 1.00 1.06 H new ATOM 0 HE1 TRP A 8 15.889 -1.083 1.342 1.00 1.38 H new ATOM 0 HE3 TRP A 8 16.383 -2.990 -3.660 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 18.019 0.074 -0.083 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 18.315 -1.510 -4.043 1.00 2.50 H new ATOM 0 HH2 TRP A 8 19.120 -0.001 -2.276 1.00 2.60 H new ATOM 106 N GLN A 9 10.838 -4.067 -1.059 1.00 0.64 N ATOM 107 CA GLN A 9 9.717 -4.899 -0.641 1.00 0.79 C ATOM 108 C GLN A 9 8.428 -4.390 -1.271 1.00 0.82 C ATOM 109 O GLN A 9 7.364 -4.982 -1.106 1.00 1.45 O ATOM 110 CB GLN A 9 9.580 -4.850 0.875 1.00 1.02 C ATOM 111 CG GLN A 9 10.889 -5.026 1.627 1.00 0.92 C ATOM 112 CD GLN A 9 11.515 -6.388 1.413 1.00 1.36 C ATOM 113 OE1 GLN A 9 12.312 -6.584 0.497 1.00 1.86 O ATOM 114 NE2 GLN A 9 11.152 -7.339 2.257 1.00 2.02 N ATOM 0 H GLN A 9 10.924 -3.192 -0.542 1.00 0.64 H new ATOM 0 HA GLN A 9 9.900 -5.924 -0.963 1.00 0.79 H new ATOM 0 HB2 GLN A 9 9.138 -3.895 1.157 1.00 1.02 H new ATOM 0 HB3 GLN A 9 8.886 -5.629 1.191 1.00 1.02 H new ATOM 0 HG2 GLN A 9 11.591 -4.255 1.309 1.00 0.92 H new ATOM 0 HG3 GLN A 9 10.713 -4.876 2.692 1.00 0.92 H new ATOM 0 HE21 GLN A 9 10.488 -7.133 3.003 1.00 2.02 H new ATOM 0 HE22 GLN A 9 11.536 -8.279 2.162 1.00 2.02 H new ATOM 123 N GLU A 10 8.550 -3.265 -1.955 1.00 0.51 N ATOM 124 CA GLU A 10 7.435 -2.568 -2.571 1.00 0.50 C ATOM 125 C GLU A 10 6.610 -3.483 -3.473 1.00 0.52 C ATOM 126 O GLU A 10 7.026 -3.832 -4.578 1.00 0.85 O ATOM 127 CB GLU A 10 7.988 -1.378 -3.358 1.00 0.56 C ATOM 128 CG GLU A 10 6.978 -0.287 -3.641 1.00 0.65 C ATOM 129 CD GLU A 10 6.139 -0.559 -4.872 1.00 1.27 C ATOM 130 OE1 GLU A 10 6.641 -0.333 -5.994 1.00 1.65 O ATOM 131 OE2 GLU A 10 4.978 -0.987 -4.730 1.00 1.86 O ATOM 0 H GLU A 10 9.447 -2.801 -2.100 1.00 0.51 H new ATOM 0 HA GLU A 10 6.759 -2.222 -1.789 1.00 0.50 H new ATOM 0 HB2 GLU A 10 8.822 -0.948 -2.803 1.00 0.56 H new ATOM 0 HB3 GLU A 10 8.388 -1.740 -4.305 1.00 0.56 H new ATOM 0 HG2 GLU A 10 6.321 -0.176 -2.778 1.00 0.65 H new ATOM 0 HG3 GLU A 10 7.502 0.661 -3.768 1.00 0.65 H new ATOM 138 N ASP A 11 5.449 -3.884 -2.976 1.00 0.55 N ATOM 139 CA ASP A 11 4.493 -4.652 -3.757 1.00 0.65 C ATOM 140 C ASP A 11 3.172 -3.898 -3.794 1.00 0.81 C ATOM 141 O ASP A 11 2.440 -3.847 -2.799 1.00 1.37 O ATOM 142 CB ASP A 11 4.288 -6.045 -3.160 1.00 0.69 C ATOM 143 CG ASP A 11 3.498 -6.959 -4.079 1.00 1.39 C ATOM 144 OD1 ASP A 11 2.304 -6.685 -4.334 1.00 2.14 O ATOM 145 OD2 ASP A 11 4.065 -7.968 -4.544 1.00 1.72 O ATOM 0 H ASP A 11 5.145 -3.686 -2.023 1.00 0.55 H new ATOM 0 HA ASP A 11 4.879 -4.779 -4.768 1.00 0.65 H new ATOM 0 HB2 ASP A 11 5.259 -6.495 -2.952 1.00 0.69 H new ATOM 0 HB3 ASP A 11 3.768 -5.955 -2.206 1.00 0.69 H new ATOM 150 N ASP A 12 2.893 -3.304 -4.945 1.00 0.69 N ATOM 151 CA ASP A 12 1.751 -2.413 -5.109 1.00 0.85 C ATOM 152 C ASP A 12 0.434 -3.133 -4.877 1.00 0.65 C ATOM 153 O ASP A 12 -0.433 -2.632 -4.164 1.00 0.75 O ATOM 154 CB ASP A 12 1.761 -1.801 -6.509 1.00 1.17 C ATOM 155 CG ASP A 12 0.652 -0.786 -6.711 1.00 1.59 C ATOM 156 OD1 ASP A 12 0.786 0.357 -6.222 1.00 2.02 O ATOM 157 OD2 ASP A 12 -0.346 -1.118 -7.384 1.00 2.01 O ATOM 0 H ASP A 12 3.450 -3.425 -5.791 1.00 0.69 H new ATOM 0 HA ASP A 12 1.840 -1.626 -4.360 1.00 0.85 H new ATOM 0 HB2 ASP A 12 2.724 -1.321 -6.685 1.00 1.17 H new ATOM 0 HB3 ASP A 12 1.661 -2.595 -7.249 1.00 1.17 H new ATOM 162 N LEU A 13 0.282 -4.309 -5.469 1.00 0.47 N ATOM 163 CA LEU A 13 -0.973 -5.033 -5.369 1.00 0.35 C ATOM 164 C LEU A 13 -1.223 -5.522 -3.948 1.00 0.27 C ATOM 165 O LEU A 13 -2.360 -5.521 -3.494 1.00 0.28 O ATOM 166 CB LEU A 13 -1.017 -6.208 -6.340 1.00 0.41 C ATOM 167 CG LEU A 13 -2.411 -6.816 -6.538 1.00 0.44 C ATOM 168 CD1 LEU A 13 -3.375 -5.785 -7.105 1.00 0.47 C ATOM 169 CD2 LEU A 13 -2.339 -8.034 -7.447 1.00 0.54 C ATOM 0 H LEU A 13 1.004 -4.776 -6.017 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.765 -4.333 -5.637 1.00 0.35 H new ATOM 0 HB2 LEU A 13 -0.637 -5.878 -7.307 1.00 0.41 H new ATOM 0 HB3 LEU A 13 -0.343 -6.986 -5.981 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.784 -7.133 -5.564 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -4.357 -6.239 -7.237 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -3.454 -4.943 -6.417 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -3.006 -5.433 -8.068 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -3.338 -8.452 -7.576 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -1.941 -7.740 -8.418 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -1.687 -8.784 -6.999 1.00 0.54 H new ATOM 181 N LYS A 14 -0.176 -5.935 -3.245 1.00 0.27 N ATOM 182 CA LYS A 14 -0.317 -6.347 -1.848 1.00 0.29 C ATOM 183 C LYS A 14 -0.799 -5.184 -0.989 1.00 0.29 C ATOM 184 O LYS A 14 -1.663 -5.356 -0.127 1.00 0.31 O ATOM 185 CB LYS A 14 1.007 -6.888 -1.305 1.00 0.36 C ATOM 186 CG LYS A 14 1.257 -8.352 -1.635 1.00 0.98 C ATOM 187 CD LYS A 14 0.418 -9.277 -0.764 1.00 0.82 C ATOM 188 CE LYS A 14 0.885 -9.264 0.687 1.00 1.05 C ATOM 189 NZ LYS A 14 2.266 -9.796 0.830 1.00 1.82 N ATOM 0 H LYS A 14 0.774 -5.995 -3.612 1.00 0.27 H new ATOM 0 HA LYS A 14 -1.061 -7.143 -1.806 1.00 0.29 H new ATOM 0 HB2 LYS A 14 1.825 -6.290 -1.708 1.00 0.36 H new ATOM 0 HB3 LYS A 14 1.023 -6.762 -0.222 1.00 0.36 H new ATOM 0 HG2 LYS A 14 1.027 -8.533 -2.685 1.00 0.98 H new ATOM 0 HG3 LYS A 14 2.314 -8.581 -1.496 1.00 0.98 H new ATOM 0 HD2 LYS A 14 -0.628 -8.973 -0.812 1.00 0.82 H new ATOM 0 HD3 LYS A 14 0.473 -10.293 -1.155 1.00 0.82 H new ATOM 0 HE2 LYS A 14 0.847 -8.245 1.071 1.00 1.05 H new ATOM 0 HE3 LYS A 14 0.202 -9.859 1.293 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 2.454 -10.009 1.830 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 2.363 -10.665 0.267 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 2.948 -9.087 0.493 1.00 1.82 H new ATOM 203 N CYS A 15 -0.238 -4.005 -1.224 1.00 0.32 N ATOM 204 CA CYS A 15 -0.685 -2.796 -0.541 1.00 0.35 C ATOM 205 C CYS A 15 -2.128 -2.490 -0.936 1.00 0.27 C ATOM 206 O CYS A 15 -2.984 -2.229 -0.087 1.00 0.28 O ATOM 207 CB CYS A 15 0.234 -1.622 -0.893 1.00 0.46 C ATOM 208 SG CYS A 15 -0.307 -0.006 -0.247 1.00 1.33 S ATOM 0 H CYS A 15 0.527 -3.859 -1.882 1.00 0.32 H new ATOM 0 HA CYS A 15 -0.641 -2.951 0.537 1.00 0.35 H new ATOM 0 HB2 CYS A 15 1.233 -1.834 -0.511 1.00 0.46 H new ATOM 0 HB3 CYS A 15 0.315 -1.555 -1.978 1.00 0.46 H new ATOM 213 N HIS A 16 -2.389 -2.570 -2.235 1.00 0.23 N ATOM 214 CA HIS A 16 -3.726 -2.388 -2.779 1.00 0.20 C ATOM 215 C HIS A 16 -4.711 -3.343 -2.104 1.00 0.20 C ATOM 216 O HIS A 16 -5.752 -2.923 -1.607 1.00 0.22 O ATOM 217 CB HIS A 16 -3.679 -2.630 -4.295 1.00 0.25 C ATOM 218 CG HIS A 16 -4.999 -2.543 -4.992 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.490 -1.380 -5.535 1.00 0.31 N ATOM 220 CD2 HIS A 16 -5.922 -3.492 -5.247 1.00 0.33 C ATOM 221 CE1 HIS A 16 -6.663 -1.616 -6.087 1.00 0.35 C ATOM 222 NE2 HIS A 16 -6.950 -2.893 -5.932 1.00 0.37 N ATOM 0 H HIS A 16 -1.678 -2.763 -2.940 1.00 0.23 H new ATOM 0 HA HIS A 16 -4.068 -1.371 -2.587 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -3.001 -1.903 -4.742 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.254 -3.617 -4.477 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -5.863 -4.533 -4.964 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -7.285 -0.886 -6.583 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -7.794 -3.358 -6.265 1.00 0.37 H new ATOM 231 N ASN A 17 -4.351 -4.618 -2.089 1.00 0.21 N ATOM 232 CA ASN A 17 -5.164 -5.679 -1.497 1.00 0.25 C ATOM 233 C ASN A 17 -5.392 -5.468 -0.006 1.00 0.25 C ATOM 234 O ASN A 17 -6.458 -5.809 0.511 1.00 0.31 O ATOM 235 CB ASN A 17 -4.511 -7.042 -1.742 1.00 0.30 C ATOM 236 CG ASN A 17 -4.788 -7.568 -3.134 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.850 -7.311 -3.711 1.00 0.54 O ATOM 238 ND2 ASN A 17 -3.834 -8.292 -3.694 1.00 0.42 N ATOM 0 H ASN A 17 -3.476 -4.953 -2.492 1.00 0.21 H new ATOM 0 HA ASN A 17 -6.140 -5.649 -1.982 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.434 -6.959 -1.595 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -4.879 -7.757 -1.006 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -3.960 -8.661 -4.636 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -2.971 -8.482 -3.184 1.00 0.42 H new ATOM 245 N HIS A 18 -4.408 -4.900 0.686 1.00 0.24 N ATOM 246 CA HIS A 18 -4.562 -4.605 2.105 1.00 0.27 C ATOM 247 C HIS A 18 -5.740 -3.661 2.316 1.00 0.24 C ATOM 248 O HIS A 18 -6.567 -3.867 3.205 1.00 0.32 O ATOM 249 CB HIS A 18 -3.270 -3.998 2.683 1.00 0.31 C ATOM 250 CG HIS A 18 -3.492 -3.171 3.914 1.00 0.35 C ATOM 251 ND1 HIS A 18 -3.865 -3.702 5.129 1.00 0.42 N ATOM 252 CD2 HIS A 18 -3.432 -1.833 4.091 1.00 0.36 C ATOM 253 CE1 HIS A 18 -4.032 -2.725 6.000 1.00 0.46 C ATOM 254 NE2 HIS A 18 -3.772 -1.584 5.397 1.00 0.43 N ATOM 0 H HIS A 18 -3.505 -4.638 0.291 1.00 0.24 H new ATOM 0 HA HIS A 18 -4.759 -5.538 2.634 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -2.574 -4.803 2.917 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -2.797 -3.379 1.921 1.00 0.31 H new ATOM 0 HD2 HIS A 18 -3.167 -1.098 3.345 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -4.331 -2.841 7.031 1.00 0.46 H new ATOM 0 HE2 HIS A 18 -3.816 -0.662 5.831 1.00 0.43 H new ATOM 263 N CYS A 19 -5.815 -2.641 1.483 1.00 0.17 N ATOM 264 CA CYS A 19 -6.854 -1.634 1.601 1.00 0.18 C ATOM 265 C CYS A 19 -8.196 -2.162 1.104 1.00 0.17 C ATOM 266 O CYS A 19 -9.244 -1.605 1.419 1.00 0.23 O ATOM 267 CB CYS A 19 -6.446 -0.390 0.824 1.00 0.21 C ATOM 268 SG CYS A 19 -4.799 0.238 1.284 1.00 0.43 S ATOM 0 H CYS A 19 -5.165 -2.487 0.712 1.00 0.17 H new ATOM 0 HA CYS A 19 -6.973 -1.378 2.654 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.456 -0.616 -0.242 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.186 0.393 0.991 1.00 0.21 H new ATOM 273 N LYS A 20 -8.161 -3.250 0.343 1.00 0.22 N ATOM 274 CA LYS A 20 -9.385 -3.867 -0.155 1.00 0.30 C ATOM 275 C LYS A 20 -10.126 -4.545 0.987 1.00 0.32 C ATOM 276 O LYS A 20 -11.355 -4.521 1.053 1.00 0.42 O ATOM 277 CB LYS A 20 -9.078 -4.896 -1.242 1.00 0.43 C ATOM 278 CG LYS A 20 -8.232 -4.349 -2.376 1.00 0.58 C ATOM 279 CD LYS A 20 -8.973 -3.343 -3.244 1.00 0.37 C ATOM 280 CE LYS A 20 -9.848 -4.015 -4.297 1.00 0.41 C ATOM 281 NZ LYS A 20 -11.055 -4.672 -3.728 1.00 0.98 N ATOM 0 H LYS A 20 -7.302 -3.721 0.058 1.00 0.22 H new ATOM 0 HA LYS A 20 -10.008 -3.082 -0.584 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.562 -5.744 -0.792 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -10.016 -5.273 -1.649 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -7.342 -3.876 -1.961 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -7.892 -5.176 -2.999 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -9.594 -2.709 -2.611 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -8.251 -2.692 -3.737 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -10.160 -3.270 -5.029 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -9.256 -4.758 -4.831 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -11.838 -4.610 -4.410 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -10.846 -5.672 -3.531 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -11.326 -4.195 -2.845 1.00 0.98 H new ATOM 295 N SER A 21 -9.355 -5.138 1.893 1.00 0.33 N ATOM 296 CA SER A 21 -9.906 -5.859 3.030 1.00 0.44 C ATOM 297 C SER A 21 -10.382 -4.900 4.120 1.00 0.40 C ATOM 298 O SER A 21 -11.057 -5.305 5.067 1.00 0.50 O ATOM 299 CB SER A 21 -8.852 -6.818 3.585 1.00 0.57 C ATOM 300 OG SER A 21 -8.361 -7.669 2.562 1.00 1.35 O ATOM 0 H SER A 21 -8.336 -5.131 1.858 1.00 0.33 H new ATOM 0 HA SER A 21 -10.773 -6.427 2.692 1.00 0.44 H new ATOM 0 HB2 SER A 21 -8.029 -6.250 4.019 1.00 0.57 H new ATOM 0 HB3 SER A 21 -9.284 -7.417 4.387 1.00 0.57 H new ATOM 0 HG SER A 21 -7.776 -7.158 1.964 1.00 1.35 H new ATOM 306 N ILE A 22 -10.030 -3.629 3.986 1.00 0.31 N ATOM 307 CA ILE A 22 -10.474 -2.620 4.934 1.00 0.32 C ATOM 308 C ILE A 22 -11.792 -2.020 4.467 1.00 0.32 C ATOM 309 O ILE A 22 -11.954 -1.782 3.270 1.00 0.36 O ATOM 310 CB ILE A 22 -9.463 -1.476 5.087 1.00 0.32 C ATOM 311 CG1 ILE A 22 -8.060 -1.988 5.365 1.00 0.36 C ATOM 312 CG2 ILE A 22 -9.894 -0.553 6.207 1.00 0.38 C ATOM 313 CD1 ILE A 22 -7.039 -0.878 5.371 1.00 0.41 C ATOM 0 H ILE A 22 -9.441 -3.274 3.233 1.00 0.31 H new ATOM 0 HA ILE A 22 -10.584 -3.120 5.897 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.440 -0.933 4.142 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.045 -2.498 6.328 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -7.788 -2.725 4.610 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -9.171 0.257 6.310 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -10.875 -0.137 5.978 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -9.946 -1.113 7.141 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -6.052 -1.293 5.574 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -7.032 -0.384 4.399 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -7.294 -0.153 6.144 1.00 0.41 H new ATOM 325 N LYS A 23 -12.685 -1.750 5.434 1.00 0.36 N ATOM 326 CA LYS A 23 -14.062 -1.256 5.197 1.00 0.40 C ATOM 327 C LYS A 23 -14.508 -1.382 3.749 1.00 0.40 C ATOM 328 O LYS A 23 -15.043 -2.417 3.344 1.00 0.46 O ATOM 329 CB LYS A 23 -14.249 0.190 5.687 1.00 0.44 C ATOM 330 CG LYS A 23 -12.966 0.996 5.747 1.00 0.47 C ATOM 331 CD LYS A 23 -13.217 2.469 6.024 1.00 0.64 C ATOM 332 CE LYS A 23 -13.879 2.691 7.377 1.00 1.04 C ATOM 333 NZ LYS A 23 -13.977 4.135 7.717 1.00 1.92 N ATOM 0 H LYS A 23 -12.471 -1.870 6.424 1.00 0.36 H new ATOM 0 HA LYS A 23 -14.703 -1.910 5.788 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -14.953 0.697 5.027 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -14.699 0.170 6.679 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -12.320 0.588 6.525 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -12.431 0.893 4.803 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -12.272 3.010 5.990 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -13.850 2.883 5.239 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -14.876 2.252 7.369 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -13.309 2.174 8.149 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -14.433 4.243 8.645 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -13.024 4.549 7.750 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -14.543 4.624 6.994 1.00 1.92 H new ATOM 347 N GLY A 24 -14.274 -0.342 2.966 1.00 0.41 N ATOM 348 CA GLY A 24 -14.535 -0.429 1.555 1.00 0.50 C ATOM 349 C GLY A 24 -13.750 0.577 0.764 1.00 0.39 C ATOM 350 O GLY A 24 -14.303 1.291 -0.073 1.00 0.43 O ATOM 0 H GLY A 24 -13.909 0.556 3.285 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -14.292 -1.432 1.205 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -15.599 -0.278 1.375 1.00 0.50 H new ATOM 354 N TYR A 25 -12.456 0.648 1.043 1.00 0.31 N ATOM 355 CA TYR A 25 -11.552 1.472 0.239 1.00 0.28 C ATOM 356 C TYR A 25 -11.549 1.032 -1.221 1.00 0.30 C ATOM 357 O TYR A 25 -12.064 -0.031 -1.574 1.00 0.43 O ATOM 358 CB TYR A 25 -10.125 1.409 0.773 1.00 0.30 C ATOM 359 CG TYR A 25 -9.922 2.125 2.079 1.00 0.33 C ATOM 360 CD1 TYR A 25 -9.457 3.431 2.108 1.00 0.68 C ATOM 361 CD2 TYR A 25 -10.177 1.490 3.279 1.00 0.49 C ATOM 362 CE1 TYR A 25 -9.246 4.086 3.304 1.00 0.72 C ATOM 363 CE2 TYR A 25 -9.971 2.140 4.482 1.00 0.53 C ATOM 364 CZ TYR A 25 -9.504 3.435 4.490 1.00 0.46 C ATOM 365 OH TYR A 25 -9.294 4.082 5.689 1.00 0.54 O ATOM 0 H TYR A 25 -12.007 0.151 1.813 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.919 2.496 0.306 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -9.842 0.364 0.897 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.452 1.836 0.029 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -9.257 3.944 1.179 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -10.542 0.473 3.278 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -8.881 5.102 3.310 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -10.176 1.633 5.413 1.00 0.53 H new ATOM 0 HH TYR A 25 -9.526 3.483 6.429 1.00 0.54 H new ATOM 375 N LYS A 26 -10.950 1.856 -2.060 1.00 0.24 N ATOM 376 CA LYS A 26 -10.834 1.574 -3.477 1.00 0.28 C ATOM 377 C LYS A 26 -9.555 0.795 -3.746 1.00 0.25 C ATOM 378 O LYS A 26 -9.556 -0.219 -4.449 1.00 0.29 O ATOM 379 CB LYS A 26 -10.824 2.890 -4.256 1.00 0.34 C ATOM 380 CG LYS A 26 -10.378 2.754 -5.700 1.00 0.45 C ATOM 381 CD LYS A 26 -10.409 4.095 -6.410 1.00 0.69 C ATOM 382 CE LYS A 26 -9.677 4.033 -7.737 1.00 1.03 C ATOM 383 NZ LYS A 26 -9.777 5.309 -8.488 1.00 1.74 N ATOM 0 H LYS A 26 -10.530 2.741 -1.777 1.00 0.24 H new ATOM 0 HA LYS A 26 -11.684 0.972 -3.800 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -11.826 3.319 -4.236 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.165 3.595 -3.749 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -9.369 2.344 -5.735 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.027 2.049 -6.219 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -11.443 4.397 -6.576 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -9.953 4.855 -5.776 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -8.627 3.797 -7.561 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -10.089 3.224 -8.341 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -9.263 5.223 -9.388 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -10.777 5.522 -8.679 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -9.361 6.077 -7.924 1.00 1.74 H new ATOM 397 N GLY A 27 -8.466 1.273 -3.171 1.00 0.23 N ATOM 398 CA GLY A 27 -7.188 0.629 -3.348 1.00 0.25 C ATOM 399 C GLY A 27 -6.145 1.187 -2.411 1.00 0.22 C ATOM 400 O GLY A 27 -6.463 1.990 -1.534 1.00 0.23 O ATOM 0 H GLY A 27 -8.446 2.104 -2.579 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.294 -0.442 -3.177 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -6.856 0.756 -4.378 1.00 0.25 H new ATOM 404 N GLY A 28 -4.906 0.766 -2.594 1.00 0.22 N ATOM 405 CA GLY A 28 -3.835 1.240 -1.744 1.00 0.23 C ATOM 406 C GLY A 28 -2.538 1.394 -2.500 1.00 0.26 C ATOM 407 O GLY A 28 -2.343 0.754 -3.536 1.00 0.35 O ATOM 0 H GLY A 28 -4.621 0.104 -3.316 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -4.116 2.198 -1.308 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.692 0.543 -0.918 1.00 0.23 H new ATOM 411 N TYR A 29 -1.664 2.249 -1.998 1.00 0.30 N ATOM 412 CA TYR A 29 -0.371 2.471 -2.618 1.00 0.34 C ATOM 413 C TYR A 29 0.640 2.913 -1.575 1.00 0.31 C ATOM 414 O TYR A 29 0.287 3.541 -0.573 1.00 0.33 O ATOM 415 CB TYR A 29 -0.470 3.525 -3.721 1.00 0.39 C ATOM 416 CG TYR A 29 -0.638 4.944 -3.218 1.00 0.44 C ATOM 417 CD1 TYR A 29 0.341 5.894 -3.457 1.00 0.75 C ATOM 418 CD2 TYR A 29 -1.767 5.332 -2.505 1.00 0.42 C ATOM 419 CE1 TYR A 29 0.207 7.188 -3.004 1.00 0.89 C ATOM 420 CE2 TYR A 29 -1.910 6.626 -2.046 1.00 0.47 C ATOM 421 CZ TYR A 29 -0.918 7.551 -2.299 1.00 0.69 C ATOM 422 OH TYR A 29 -1.049 8.846 -1.856 1.00 0.83 O ATOM 0 H TYR A 29 -1.829 2.803 -1.158 1.00 0.30 H new ATOM 0 HA TYR A 29 -0.042 1.532 -3.064 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.428 3.475 -4.336 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -1.313 3.279 -4.367 1.00 0.39 H new ATOM 0 HD1 TYR A 29 1.226 5.615 -4.009 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -2.545 4.609 -2.307 1.00 0.42 H new ATOM 0 HE1 TYR A 29 0.981 7.915 -3.201 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -2.792 6.912 -1.493 1.00 0.47 H new ATOM 0 HH TYR A 29 -1.898 8.943 -1.376 1.00 0.83 H new ATOM 432 N CYS A 30 1.891 2.591 -1.812 1.00 0.32 N ATOM 433 CA CYS A 30 2.944 2.955 -0.886 1.00 0.31 C ATOM 434 C CYS A 30 3.342 4.405 -1.117 1.00 0.28 C ATOM 435 O CYS A 30 3.891 4.751 -2.161 1.00 0.37 O ATOM 436 CB CYS A 30 4.137 2.022 -1.056 1.00 0.40 C ATOM 437 SG CYS A 30 3.657 0.274 -1.282 1.00 0.58 S ATOM 0 H CYS A 30 2.206 2.079 -2.636 1.00 0.32 H new ATOM 0 HA CYS A 30 2.584 2.853 0.138 1.00 0.31 H new ATOM 0 HB2 CYS A 30 4.723 2.345 -1.916 1.00 0.40 H new ATOM 0 HB3 CYS A 30 4.782 2.105 -0.181 1.00 0.40 H new ATOM 442 N ALA A 31 3.052 5.252 -0.141 1.00 0.28 N ATOM 443 CA ALA A 31 3.194 6.689 -0.309 1.00 0.31 C ATOM 444 C ALA A 31 4.651 7.120 -0.304 1.00 0.33 C ATOM 445 O ALA A 31 5.059 7.971 -1.091 1.00 0.42 O ATOM 446 CB ALA A 31 2.431 7.419 0.782 1.00 0.34 C ATOM 0 H ALA A 31 2.716 4.967 0.779 1.00 0.28 H new ATOM 0 HA ALA A 31 2.777 6.949 -1.282 1.00 0.31 H new ATOM 0 HB1 ALA A 31 2.544 8.495 0.647 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.375 7.155 0.726 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.826 7.132 1.757 1.00 0.34 H new ATOM 452 N LYS A 32 5.438 6.533 0.583 1.00 0.34 N ATOM 453 CA LYS A 32 6.816 6.967 0.761 1.00 0.41 C ATOM 454 C LYS A 32 7.814 5.847 0.487 1.00 0.48 C ATOM 455 O LYS A 32 8.400 5.292 1.413 1.00 0.64 O ATOM 456 CB LYS A 32 7.025 7.507 2.178 1.00 0.59 C ATOM 457 CG LYS A 32 6.146 8.699 2.520 1.00 0.92 C ATOM 458 CD LYS A 32 6.376 9.856 1.561 1.00 1.32 C ATOM 459 CE LYS A 32 5.544 11.069 1.943 1.00 2.16 C ATOM 460 NZ LYS A 32 5.908 11.590 3.287 1.00 2.82 N ATOM 0 H LYS A 32 5.151 5.762 1.186 1.00 0.34 H new ATOM 0 HA LYS A 32 6.997 7.759 0.034 1.00 0.41 H new ATOM 0 HB2 LYS A 32 6.830 6.708 2.893 1.00 0.59 H new ATOM 0 HB3 LYS A 32 8.070 7.793 2.297 1.00 0.59 H new ATOM 0 HG2 LYS A 32 5.098 8.401 2.487 1.00 0.92 H new ATOM 0 HG3 LYS A 32 6.353 9.024 3.540 1.00 0.92 H new ATOM 0 HD2 LYS A 32 7.433 10.124 1.559 1.00 1.32 H new ATOM 0 HD3 LYS A 32 6.124 9.545 0.547 1.00 1.32 H new ATOM 0 HE2 LYS A 32 5.684 11.854 1.199 1.00 2.16 H new ATOM 0 HE3 LYS A 32 4.487 10.803 1.931 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 5.514 12.545 3.407 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 5.521 10.961 4.020 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 6.943 11.629 3.376 1.00 2.82 H new ATOM 474 N GLY A 33 7.979 5.501 -0.781 1.00 0.61 N ATOM 475 CA GLY A 33 9.078 4.639 -1.177 1.00 0.86 C ATOM 476 C GLY A 33 8.874 3.197 -0.777 1.00 0.91 C ATOM 477 O GLY A 33 9.818 2.517 -0.384 1.00 1.69 O ATOM 0 H GLY A 33 7.372 5.801 -1.544 1.00 0.61 H new ATOM 0 HA2 GLY A 33 9.205 4.695 -2.258 1.00 0.86 H new ATOM 0 HA3 GLY A 33 10.001 5.007 -0.728 1.00 0.86 H new ATOM 481 N GLY A 34 7.641 2.732 -0.873 1.00 0.50 N ATOM 482 CA GLY A 34 7.345 1.351 -0.554 1.00 0.52 C ATOM 483 C GLY A 34 7.287 1.082 0.937 1.00 0.55 C ATOM 484 O GLY A 34 7.241 -0.068 1.356 1.00 0.89 O ATOM 0 H GLY A 34 6.837 3.286 -1.167 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.390 1.078 -1.003 1.00 0.52 H new ATOM 0 HA3 GLY A 34 8.104 0.710 -1.003 1.00 0.52 H new ATOM 488 N PHE A 35 7.292 2.134 1.739 1.00 0.52 N ATOM 489 CA PHE A 35 7.249 1.974 3.186 1.00 0.61 C ATOM 490 C PHE A 35 5.817 1.957 3.714 1.00 0.63 C ATOM 491 O PHE A 35 5.366 0.956 4.272 1.00 1.09 O ATOM 492 CB PHE A 35 8.050 3.079 3.873 1.00 0.65 C ATOM 493 CG PHE A 35 9.535 2.849 3.836 1.00 0.72 C ATOM 494 CD1 PHE A 35 10.355 3.629 3.039 1.00 0.72 C ATOM 495 CD2 PHE A 35 10.110 1.847 4.602 1.00 0.93 C ATOM 496 CE1 PHE A 35 11.718 3.416 3.006 1.00 0.83 C ATOM 497 CE2 PHE A 35 11.473 1.629 4.574 1.00 1.03 C ATOM 498 CZ PHE A 35 12.279 2.415 3.775 1.00 0.93 C ATOM 0 H PHE A 35 7.325 3.101 1.418 1.00 0.52 H new ATOM 0 HA PHE A 35 7.700 1.009 3.418 1.00 0.61 H new ATOM 0 HB2 PHE A 35 7.825 4.032 3.394 1.00 0.65 H new ATOM 0 HB3 PHE A 35 7.728 3.160 4.911 1.00 0.65 H new ATOM 0 HD1 PHE A 35 9.923 4.414 2.436 1.00 0.72 H new ATOM 0 HD2 PHE A 35 9.484 1.229 5.229 1.00 0.93 H new ATOM 0 HE1 PHE A 35 12.346 4.032 2.379 1.00 0.83 H new ATOM 0 HE2 PHE A 35 11.908 0.845 5.176 1.00 1.03 H new ATOM 0 HZ PHE A 35 13.346 2.248 3.751 1.00 0.93 H new ATOM 508 N VAL A 36 5.108 3.061 3.538 1.00 0.40 N ATOM 509 CA VAL A 36 3.765 3.199 4.087 1.00 0.41 C ATOM 510 C VAL A 36 2.692 2.946 3.034 1.00 0.40 C ATOM 511 O VAL A 36 2.697 3.549 1.963 1.00 0.52 O ATOM 512 CB VAL A 36 3.562 4.590 4.725 1.00 0.44 C ATOM 513 CG1 VAL A 36 4.021 5.693 3.785 1.00 0.71 C ATOM 514 CG2 VAL A 36 2.110 4.803 5.140 1.00 0.79 C ATOM 0 H VAL A 36 5.439 3.875 3.020 1.00 0.40 H new ATOM 0 HA VAL A 36 3.663 2.440 4.862 1.00 0.41 H new ATOM 0 HB VAL A 36 4.176 4.632 5.624 1.00 0.44 H new ATOM 0 HG11 VAL A 36 3.867 6.662 4.259 1.00 0.71 H new ATOM 0 HG12 VAL A 36 5.080 5.563 3.561 1.00 0.71 H new ATOM 0 HG13 VAL A 36 3.446 5.646 2.860 1.00 0.71 H new ATOM 0 HG21 VAL A 36 2.000 5.792 5.586 1.00 0.79 H new ATOM 0 HG22 VAL A 36 1.466 4.727 4.264 1.00 0.79 H new ATOM 0 HG23 VAL A 36 1.824 4.043 5.868 1.00 0.79 H new ATOM 524 N CYS A 37 1.779 2.049 3.365 1.00 0.37 N ATOM 525 CA CYS A 37 0.675 1.697 2.495 1.00 0.39 C ATOM 526 C CYS A 37 -0.526 2.580 2.804 1.00 0.36 C ATOM 527 O CYS A 37 -1.256 2.345 3.770 1.00 0.44 O ATOM 528 CB CYS A 37 0.312 0.229 2.704 1.00 0.49 C ATOM 529 SG CYS A 37 -1.005 -0.395 1.616 1.00 1.27 S ATOM 0 H CYS A 37 1.785 1.543 4.250 1.00 0.37 H new ATOM 0 HA CYS A 37 0.968 1.850 1.456 1.00 0.39 H new ATOM 0 HB2 CYS A 37 1.206 -0.376 2.553 1.00 0.49 H new ATOM 0 HB3 CYS A 37 0.004 0.090 3.740 1.00 0.49 H new ATOM 534 N LYS A 38 -0.690 3.618 2.011 1.00 0.32 N ATOM 535 CA LYS A 38 -1.815 4.526 2.152 1.00 0.34 C ATOM 536 C LYS A 38 -2.968 4.049 1.274 1.00 0.31 C ATOM 537 O LYS A 38 -2.752 3.506 0.192 1.00 0.40 O ATOM 538 CB LYS A 38 -1.391 5.951 1.775 1.00 0.41 C ATOM 539 CG LYS A 38 -2.359 7.035 2.216 1.00 0.61 C ATOM 540 CD LYS A 38 -3.353 7.360 1.124 1.00 0.83 C ATOM 541 CE LYS A 38 -4.347 8.432 1.549 1.00 0.71 C ATOM 542 NZ LYS A 38 -5.176 8.004 2.708 1.00 1.49 N ATOM 0 H LYS A 38 -0.051 3.858 1.253 1.00 0.32 H new ATOM 0 HA LYS A 38 -2.149 4.536 3.190 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.414 6.154 2.214 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -1.272 6.007 0.693 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -2.891 6.709 3.110 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -1.804 7.934 2.485 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -2.817 7.696 0.236 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -3.894 6.455 0.847 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -3.807 9.343 1.808 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -4.998 8.675 0.709 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -5.905 8.722 2.897 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -5.633 7.095 2.491 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -4.571 7.896 3.547 1.00 1.49 H new ATOM 556 N CYS A 39 -4.184 4.269 1.736 1.00 0.27 N ATOM 557 CA CYS A 39 -5.368 3.759 1.055 1.00 0.23 C ATOM 558 C CYS A 39 -6.256 4.905 0.595 1.00 0.29 C ATOM 559 O CYS A 39 -6.255 5.977 1.197 1.00 0.36 O ATOM 560 CB CYS A 39 -6.164 2.846 1.986 1.00 0.21 C ATOM 561 SG CYS A 39 -5.178 1.542 2.788 1.00 0.32 S ATOM 0 H CYS A 39 -4.383 4.800 2.584 1.00 0.27 H new ATOM 0 HA CYS A 39 -5.039 3.191 0.185 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.634 3.456 2.758 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -6.967 2.378 1.416 1.00 0.21 H new ATOM 566 N TYR A 40 -7.020 4.669 -0.457 1.00 0.30 N ATOM 567 CA TYR A 40 -7.896 5.681 -1.014 1.00 0.39 C ATOM 568 C TYR A 40 -9.234 5.059 -1.380 1.00 0.44 C ATOM 569 O TYR A 40 -10.277 5.731 -1.218 1.00 1.15 O ATOM 570 CB TYR A 40 -7.243 6.351 -2.234 1.00 0.46 C ATOM 571 CG TYR A 40 -6.606 5.386 -3.217 1.00 0.44 C ATOM 572 CD1 TYR A 40 -5.260 5.052 -3.110 1.00 0.49 C ATOM 573 CD2 TYR A 40 -7.340 4.810 -4.250 1.00 0.46 C ATOM 574 CE1 TYR A 40 -4.669 4.177 -4.001 1.00 0.52 C ATOM 575 CE2 TYR A 40 -6.752 3.933 -5.142 1.00 0.49 C ATOM 576 CZ TYR A 40 -5.417 3.622 -5.012 1.00 0.51 C ATOM 577 OH TYR A 40 -4.828 2.745 -5.896 1.00 0.58 O ATOM 578 OXT TYR A 40 -9.241 3.880 -1.779 1.00 1.15 O ATOM 0 H TYR A 40 -7.050 3.774 -0.946 1.00 0.30 H new ATOM 0 HA TYR A 40 -8.067 6.454 -0.265 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -7.998 6.938 -2.758 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -6.482 7.049 -1.885 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -4.667 5.484 -2.317 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -8.387 5.053 -4.356 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -3.622 3.930 -3.903 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -7.337 3.494 -5.937 1.00 0.49 H new ATOM 0 HH TYR A 40 -5.493 2.442 -6.549 1.00 0.58 H new