USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 21 CYS SG : rot -110:sc= -1.59! USER MOD Set 1.2: A 25 CYS SG : rot 135:sc= 0.77 USER MOD Set 1.3: A 48 CYS SG : rot -68:sc= 1.69 USER MOD Set 1.4: A 51 CYS SG : rot 36:sc= -0.0326 USER MOD Set 2.1: A 3 CYS SG : rot -79:sc= -1.14 USER MOD Set 2.2: A 8 CYS SG : rot 69:sc= 1.32 USER MOD Set 2.3: A 30 HIS : no HD1:sc= -0.727 K(o=-6.2,f=-8.9) USER MOD Set 2.4: A 33 CYS SG : rot -138:sc= -5.66! USER MOD Single : A 6 GLN : amide:sc= -0.0835 K(o=-0.084,f=-1.9) USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 9 GLN : amide:sc= -1.63! K(o=-1.6!,f=-0.7) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.921 K(o=-0.92,f=-0.048) USER MOD Single : A 31 GLN : amide:sc= -0.286 X(o=-0.29,f=-0.73) USER MOD Single : A 37 SER OG : rot 180:sc= 0.0213 USER MOD Single : A 40 MET CE :methyl 172:sc= -1.74 (180deg=-2.06) USER MOD Single : A 43 ASN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 46 TYR OH : rot 148:sc= -0.597! USER MOD Single : A 50 ASN : amide:sc= -0.015 X(o=-0.015,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 11 N VAL A 2 -10.478 6.900 1.976 1.00 0.00 N ATOM 12 CA VAL A 2 -9.537 6.784 0.881 1.00 0.00 C ATOM 13 C VAL A 2 -8.157 6.590 1.508 1.00 0.00 C ATOM 14 O VAL A 2 -7.870 7.192 2.558 1.00 0.00 O ATOM 15 CB VAL A 2 -9.525 8.075 -0.010 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.603 7.908 -1.216 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.934 8.451 -0.474 1.00 0.00 C ATOM 0 HA VAL A 2 -9.818 5.950 0.238 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.142 8.886 0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.617 8.820 -1.813 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.587 7.714 -0.873 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.947 7.071 -1.824 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.887 9.350 -1.089 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.355 7.633 -1.059 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.565 8.638 0.395 1.00 0.00 H new ATOM 27 N CYS A 3 -7.327 5.732 0.935 1.00 0.00 N ATOM 28 CA CYS A 3 -6.008 5.486 1.512 1.00 0.00 C ATOM 29 C CYS A 3 -4.998 6.542 0.974 1.00 0.00 C ATOM 30 O CYS A 3 -5.386 7.480 0.272 1.00 0.00 O ATOM 31 CB CYS A 3 -5.517 4.064 1.142 1.00 0.00 C ATOM 32 SG CYS A 3 -4.397 4.006 -0.282 1.00 0.00 S ATOM 0 H CYS A 3 -7.534 5.202 0.088 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.077 5.565 2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.011 3.632 2.005 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.383 3.436 0.933 1.00 0.00 H new ATOM 0 HG CYS A 3 -5.088 4.084 -1.381 1.00 0.00 H new ATOM 37 N ALA A 4 -3.733 6.365 1.291 1.00 0.00 N ATOM 38 CA ALA A 4 -2.696 7.234 0.800 1.00 0.00 C ATOM 39 C ALA A 4 -2.051 6.578 -0.419 1.00 0.00 C ATOM 40 O ALA A 4 -1.669 5.434 -0.352 1.00 0.00 O ATOM 41 CB ALA A 4 -1.639 7.449 1.872 1.00 0.00 C ATOM 0 H ALA A 4 -3.399 5.614 1.896 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.126 8.199 0.532 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.860 8.108 1.488 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.098 7.903 2.750 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.200 6.490 2.147 1.00 0.00 H new ATOM 47 N ALA A 5 -2.051 7.266 -1.549 1.00 0.00 N ATOM 48 CA ALA A 5 -1.328 6.836 -2.752 1.00 0.00 C ATOM 49 C ALA A 5 -1.383 7.932 -3.786 1.00 0.00 C ATOM 50 O ALA A 5 -2.392 8.620 -3.892 1.00 0.00 O ATOM 51 CB ALA A 5 -1.908 5.532 -3.361 1.00 0.00 C ATOM 0 H ALA A 5 -2.554 8.146 -1.666 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.299 6.631 -2.457 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.336 5.259 -4.248 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.845 4.728 -2.627 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.951 5.691 -3.636 1.00 0.00 H new ATOM 57 N GLN A 6 -0.264 8.126 -4.519 1.00 0.00 N ATOM 58 CA GLN A 6 -0.176 9.069 -5.674 1.00 0.00 C ATOM 59 C GLN A 6 -1.377 8.867 -6.646 1.00 0.00 C ATOM 60 O GLN A 6 -1.789 9.779 -7.350 1.00 0.00 O ATOM 61 CB GLN A 6 1.170 8.791 -6.411 1.00 0.00 C ATOM 62 CG GLN A 6 1.548 9.788 -7.505 1.00 0.00 C ATOM 63 CD GLN A 6 2.756 9.363 -8.302 1.00 0.00 C ATOM 64 OE1 GLN A 6 3.862 9.685 -7.964 1.00 0.00 O ATOM 65 NE2 GLN A 6 2.535 8.638 -9.370 1.00 0.00 N ATOM 0 H GLN A 6 0.610 7.635 -4.332 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.213 10.099 -5.320 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.970 8.772 -5.671 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.121 7.796 -6.854 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.702 9.916 -8.180 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.743 10.760 -7.051 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.581 8.384 -9.625 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.317 8.327 -9.946 1.00 0.00 H new ATOM 74 N ASN A 7 -1.885 7.653 -6.665 1.00 0.00 N ATOM 75 CA ASN A 7 -3.088 7.305 -7.415 1.00 0.00 C ATOM 76 C ASN A 7 -3.773 6.122 -6.770 1.00 0.00 C ATOM 77 O ASN A 7 -3.303 4.991 -6.876 1.00 0.00 O ATOM 78 CB ASN A 7 -2.789 7.005 -8.896 1.00 0.00 C ATOM 79 CG ASN A 7 -4.060 6.686 -9.694 1.00 0.00 C ATOM 80 OD1 ASN A 7 -5.146 7.171 -9.377 1.00 0.00 O ATOM 81 ND2 ASN A 7 -3.932 5.890 -10.723 1.00 0.00 N ATOM 0 H ASN A 7 -1.476 6.868 -6.158 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.750 8.171 -7.390 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.287 7.863 -9.344 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.100 6.163 -8.962 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.747 5.654 -11.290 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.018 5.505 -10.959 1.00 0.00 H new ATOM 88 N CYS A 8 -4.854 6.368 -6.076 1.00 0.00 N ATOM 89 CA CYS A 8 -5.537 5.304 -5.447 1.00 0.00 C ATOM 90 C CYS A 8 -6.765 4.885 -6.236 1.00 0.00 C ATOM 91 O CYS A 8 -7.649 5.683 -6.523 1.00 0.00 O ATOM 92 CB CYS A 8 -5.877 5.583 -3.982 1.00 0.00 C ATOM 93 SG CYS A 8 -6.717 4.192 -3.164 1.00 0.00 S ATOM 0 H CYS A 8 -5.265 7.292 -5.942 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.841 4.465 -5.438 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.960 5.814 -3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.512 6.467 -3.925 1.00 0.00 H new ATOM 0 HG CYS A 8 -5.883 3.205 -3.020 1.00 0.00 H new ATOM 98 N GLN A 9 -6.786 3.615 -6.573 1.00 0.00 N ATOM 99 CA GLN A 9 -7.887 2.971 -7.300 1.00 0.00 C ATOM 100 C GLN A 9 -9.080 2.738 -6.358 1.00 0.00 C ATOM 101 O GLN A 9 -10.152 2.334 -6.782 1.00 0.00 O ATOM 102 CB GLN A 9 -7.378 1.616 -7.815 1.00 0.00 C ATOM 103 CG GLN A 9 -6.127 1.712 -8.683 1.00 0.00 C ATOM 104 CD GLN A 9 -5.600 0.351 -9.104 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.355 -0.612 -9.261 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.308 0.252 -9.266 1.00 0.00 N ATOM 0 H GLN A 9 -6.024 2.975 -6.349 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.213 3.606 -8.124 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.167 0.971 -6.962 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.170 1.136 -8.390 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.351 2.301 -9.572 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.350 2.245 -8.135 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.713 1.069 -9.128 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.894 -0.642 -9.530 1.00 0.00 H new ATOM 115 N ARG A 10 -8.838 3.009 -5.075 1.00 0.00 N ATOM 116 CA ARG A 10 -9.775 2.796 -3.959 1.00 0.00 C ATOM 117 C ARG A 10 -10.428 1.365 -3.996 1.00 0.00 C ATOM 118 O ARG A 10 -11.631 1.225 -3.830 1.00 0.00 O ATOM 119 CB ARG A 10 -10.830 3.927 -3.941 1.00 0.00 C ATOM 120 CG ARG A 10 -11.659 4.005 -2.655 1.00 0.00 C ATOM 121 CD ARG A 10 -12.669 5.138 -2.714 1.00 0.00 C ATOM 122 NE ARG A 10 -13.422 5.270 -1.456 1.00 0.00 N ATOM 123 CZ ARG A 10 -14.744 5.475 -1.372 1.00 0.00 C ATOM 124 NH1 ARG A 10 -15.494 5.507 -2.462 1.00 0.00 N ATOM 125 NH2 ARG A 10 -15.313 5.645 -0.191 1.00 0.00 N ATOM 0 H ARG A 10 -7.948 3.400 -4.767 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.215 2.837 -3.024 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -10.324 4.881 -4.090 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.505 3.790 -4.785 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -12.179 3.060 -2.498 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.997 4.150 -1.802 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.152 6.074 -2.927 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -13.363 4.963 -3.536 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.899 5.200 -0.583 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.067 5.375 -3.379 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.499 5.664 -2.385 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.746 5.620 0.657 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.319 5.801 -0.127 1.00 0.00 H new ATOM 139 N PRO A 11 -9.609 0.268 -4.162 1.00 0.00 N ATOM 140 CA PRO A 11 -10.137 -1.095 -4.252 1.00 0.00 C ATOM 141 C PRO A 11 -10.524 -1.643 -2.886 1.00 0.00 C ATOM 142 O PRO A 11 -9.813 -1.407 -1.876 1.00 0.00 O ATOM 143 CB PRO A 11 -8.944 -1.906 -4.802 1.00 0.00 C ATOM 144 CG PRO A 11 -7.908 -0.900 -5.150 1.00 0.00 C ATOM 145 CD PRO A 11 -8.156 0.259 -4.255 1.00 0.00 C ATOM 0 HA PRO A 11 -11.035 -1.141 -4.868 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.572 -2.611 -4.058 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.235 -2.488 -5.676 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.906 -1.302 -5.001 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.982 -0.608 -6.198 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.686 0.129 -3.280 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.769 1.188 -4.674 1.00 0.00 H new ATOM 153 N CYS A 12 -11.607 -2.373 -2.846 1.00 0.00 N ATOM 154 CA CYS A 12 -12.083 -2.932 -1.623 1.00 0.00 C ATOM 155 C CYS A 12 -12.473 -4.397 -1.807 1.00 0.00 C ATOM 156 O CYS A 12 -13.358 -4.722 -2.596 1.00 0.00 O ATOM 157 CB CYS A 12 -13.272 -2.116 -1.087 1.00 0.00 C ATOM 158 SG CYS A 12 -13.927 -2.700 0.497 1.00 0.00 S ATOM 0 H CYS A 12 -12.178 -2.593 -3.662 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.276 -2.889 -0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -12.963 -1.076 -0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -14.073 -2.135 -1.826 1.00 0.00 H new ATOM 0 HG CYS A 12 -14.921 -1.945 0.860 1.00 0.00 H new ATOM 164 N LYS A 13 -11.769 -5.259 -1.115 1.00 0.00 N ATOM 165 CA LYS A 13 -12.054 -6.675 -1.072 1.00 0.00 C ATOM 166 C LYS A 13 -11.866 -7.141 0.340 1.00 0.00 C ATOM 167 O LYS A 13 -11.151 -6.496 1.112 1.00 0.00 O ATOM 168 CB LYS A 13 -11.111 -7.497 -1.974 1.00 0.00 C ATOM 169 CG LYS A 13 -11.256 -7.289 -3.471 1.00 0.00 C ATOM 170 CD LYS A 13 -10.278 -8.207 -4.224 1.00 0.00 C ATOM 171 CE LYS A 13 -10.465 -8.154 -5.742 1.00 0.00 C ATOM 172 NZ LYS A 13 -9.473 -9.017 -6.452 1.00 0.00 N ATOM 0 H LYS A 13 -10.962 -4.990 -0.552 1.00 0.00 H new ATOM 0 HA LYS A 13 -13.073 -6.823 -1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.083 -7.265 -1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.269 -8.554 -1.759 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.279 -7.503 -3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.058 -6.247 -3.723 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.255 -7.921 -3.978 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.413 -9.233 -3.881 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.475 -8.476 -5.996 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.363 -7.125 -6.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.631 -8.955 -7.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.510 -8.694 -6.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.587 -10.003 -6.143 1.00 0.00 H new ATOM 186 N ASP A 14 -12.479 -8.256 0.686 1.00 0.00 N ATOM 187 CA ASP A 14 -12.280 -8.853 2.014 1.00 0.00 C ATOM 188 C ASP A 14 -10.981 -9.653 2.003 1.00 0.00 C ATOM 189 O ASP A 14 -10.546 -10.213 3.017 1.00 0.00 O ATOM 190 CB ASP A 14 -13.449 -9.782 2.413 1.00 0.00 C ATOM 191 CG ASP A 14 -14.792 -9.088 2.454 1.00 0.00 C ATOM 192 OD1 ASP A 14 -15.105 -8.432 3.465 1.00 0.00 O ATOM 193 OD2 ASP A 14 -15.548 -9.209 1.473 1.00 0.00 O ATOM 0 H ASP A 14 -13.116 -8.772 0.079 1.00 0.00 H new ATOM 0 HA ASP A 14 -12.235 -8.047 2.746 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -13.500 -10.611 1.707 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -13.242 -10.211 3.393 1.00 0.00 H new ATOM 198 N LYS A 15 -10.367 -9.692 0.830 1.00 0.00 N ATOM 199 CA LYS A 15 -9.141 -10.401 0.598 1.00 0.00 C ATOM 200 C LYS A 15 -8.144 -9.467 -0.072 1.00 0.00 C ATOM 201 O LYS A 15 -8.093 -9.384 -1.299 1.00 0.00 O ATOM 202 CB LYS A 15 -9.366 -11.629 -0.306 1.00 0.00 C ATOM 203 CG LYS A 15 -10.385 -12.633 0.208 1.00 0.00 C ATOM 204 CD LYS A 15 -10.475 -13.825 -0.730 1.00 0.00 C ATOM 205 CE LYS A 15 -11.480 -14.851 -0.254 1.00 0.00 C ATOM 206 NZ LYS A 15 -11.441 -16.082 -1.087 1.00 0.00 N ATOM 0 H LYS A 15 -10.725 -9.217 0.001 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.758 -10.746 1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.685 -11.283 -1.289 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.413 -12.140 -0.442 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.103 -12.968 1.206 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.362 -12.157 0.296 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.753 -13.481 -1.726 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.494 -14.292 -0.816 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.275 -15.108 0.785 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.481 -14.422 -0.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.142 -16.763 -0.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.661 -15.840 -2.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.492 -16.505 -1.038 1.00 0.00 H new ATOM 220 N VAL A 16 -7.431 -8.704 0.733 1.00 0.00 N ATOM 221 CA VAL A 16 -6.401 -7.789 0.252 1.00 0.00 C ATOM 222 C VAL A 16 -5.677 -7.119 1.417 1.00 0.00 C ATOM 223 O VAL A 16 -6.258 -6.379 2.205 1.00 0.00 O ATOM 224 CB VAL A 16 -6.921 -6.718 -0.768 1.00 0.00 C ATOM 225 CG1 VAL A 16 -8.040 -5.888 -0.171 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.768 -5.825 -1.229 1.00 0.00 C ATOM 0 H VAL A 16 -7.547 -8.698 1.746 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.696 -8.409 -0.302 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.326 -7.241 -1.635 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.379 -5.155 -0.903 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.870 -6.539 0.102 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.676 -5.373 0.718 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.141 -5.085 -1.937 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.335 -5.317 -0.368 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.005 -6.436 -1.711 1.00 0.00 H new ATOM 236 N ASP A 17 -4.457 -7.486 1.556 1.00 0.00 N ATOM 237 CA ASP A 17 -3.555 -6.923 2.546 1.00 0.00 C ATOM 238 C ASP A 17 -3.113 -5.494 2.176 1.00 0.00 C ATOM 239 O ASP A 17 -3.195 -5.068 1.001 1.00 0.00 O ATOM 240 CB ASP A 17 -2.354 -7.849 2.762 1.00 0.00 C ATOM 241 CG ASP A 17 -2.802 -9.251 3.170 1.00 0.00 C ATOM 242 OD1 ASP A 17 -2.957 -9.520 4.391 1.00 0.00 O ATOM 243 OD2 ASP A 17 -3.041 -10.079 2.261 1.00 0.00 O ATOM 0 H ASP A 17 -4.026 -8.206 0.977 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.098 -6.845 3.488 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.766 -7.905 1.846 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.705 -7.433 3.533 1.00 0.00 H new ATOM 248 N TRP A 18 -2.662 -4.761 3.181 1.00 0.00 N ATOM 249 CA TRP A 18 -2.308 -3.345 3.069 1.00 0.00 C ATOM 250 C TRP A 18 -0.893 -3.128 3.556 1.00 0.00 C ATOM 251 O TRP A 18 -0.369 -3.948 4.323 1.00 0.00 O ATOM 252 CB TRP A 18 -3.260 -2.485 3.922 1.00 0.00 C ATOM 253 CG TRP A 18 -4.696 -2.494 3.479 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.501 -3.577 3.306 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.508 -1.352 3.209 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.743 -3.195 2.901 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.785 -1.823 2.849 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.275 0.026 3.232 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -7.819 -0.969 2.510 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.302 0.870 2.902 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.565 0.374 2.547 1.00 0.00 C ATOM 0 H TRP A 18 -2.527 -5.137 4.120 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.392 -3.053 2.022 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.212 -2.832 4.954 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -2.900 -1.456 3.915 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.196 -4.600 3.468 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.514 -3.823 2.674 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.306 0.417 3.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.790 -1.348 2.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.136 1.937 2.915 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.354 1.068 2.297 1.00 0.00 H new ATOM 272 N VAL A 19 -0.271 -2.036 3.153 1.00 0.00 N ATOM 273 CA VAL A 19 1.100 -1.765 3.539 1.00 0.00 C ATOM 274 C VAL A 19 1.219 -0.352 4.113 1.00 0.00 C ATOM 275 O VAL A 19 0.615 0.588 3.601 1.00 0.00 O ATOM 276 CB VAL A 19 2.110 -1.944 2.347 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.151 -3.398 1.893 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.757 -1.032 1.171 1.00 0.00 C ATOM 0 H VAL A 19 -0.694 -1.323 2.559 1.00 0.00 H new ATOM 0 HA VAL A 19 1.365 -2.497 4.302 1.00 0.00 H new ATOM 0 HB VAL A 19 3.098 -1.659 2.708 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.855 -3.502 1.068 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.469 -4.029 2.723 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.158 -3.704 1.563 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.476 -1.182 0.366 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.756 -1.271 0.813 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.788 0.008 1.495 1.00 0.00 H new ATOM 288 N GLN A 20 1.942 -0.237 5.187 1.00 0.00 N ATOM 289 CA GLN A 20 2.198 1.040 5.833 1.00 0.00 C ATOM 290 C GLN A 20 3.605 1.514 5.454 1.00 0.00 C ATOM 291 O GLN A 20 4.506 0.697 5.333 1.00 0.00 O ATOM 292 CB GLN A 20 2.080 0.891 7.359 1.00 0.00 C ATOM 293 CG GLN A 20 2.247 2.199 8.135 1.00 0.00 C ATOM 294 CD GLN A 20 2.146 2.030 9.639 1.00 0.00 C ATOM 295 OE1 GLN A 20 1.456 1.151 10.135 1.00 0.00 O ATOM 296 NE2 GLN A 20 2.833 2.873 10.361 1.00 0.00 N ATOM 0 H GLN A 20 2.381 -1.030 5.654 1.00 0.00 H new ATOM 0 HA GLN A 20 1.464 1.775 5.501 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.106 0.464 7.596 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.832 0.180 7.702 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.216 2.635 7.891 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.486 2.907 7.805 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.396 3.592 9.907 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.806 2.813 11.379 1.00 0.00 H new ATOM 305 N CYS A 21 3.787 2.803 5.192 1.00 0.00 N ATOM 306 CA CYS A 21 5.131 3.275 4.917 1.00 0.00 C ATOM 307 C CYS A 21 5.827 3.655 6.213 1.00 0.00 C ATOM 308 O CYS A 21 5.595 4.735 6.794 1.00 0.00 O ATOM 309 CB CYS A 21 5.193 4.399 3.849 1.00 0.00 C ATOM 310 SG CYS A 21 4.439 5.960 4.282 1.00 0.00 S ATOM 0 H CYS A 21 3.053 3.511 5.165 1.00 0.00 H new ATOM 0 HA CYS A 21 5.677 2.447 4.465 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.240 4.582 3.608 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.717 4.031 2.940 1.00 0.00 H new ATOM 0 HG CYS A 21 3.360 6.131 3.577 1.00 0.00 H new ATOM 315 N ASP A 22 6.702 2.777 6.644 1.00 0.00 N ATOM 316 CA ASP A 22 7.419 2.895 7.928 1.00 0.00 C ATOM 317 C ASP A 22 8.613 3.825 7.803 1.00 0.00 C ATOM 318 O ASP A 22 9.523 3.812 8.622 1.00 0.00 O ATOM 319 CB ASP A 22 7.880 1.513 8.404 1.00 0.00 C ATOM 320 CG ASP A 22 6.728 0.588 8.725 1.00 0.00 C ATOM 321 OD1 ASP A 22 6.269 -0.127 7.830 1.00 0.00 O ATOM 322 OD2 ASP A 22 6.282 0.568 9.887 1.00 0.00 O ATOM 0 H ASP A 22 6.952 1.941 6.116 1.00 0.00 H new ATOM 0 HA ASP A 22 6.732 3.317 8.662 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.502 1.057 7.633 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.504 1.629 9.290 1.00 0.00 H new ATOM 327 N GLY A 23 8.570 4.673 6.807 1.00 0.00 N ATOM 328 CA GLY A 23 9.636 5.587 6.578 1.00 0.00 C ATOM 329 C GLY A 23 9.379 6.932 7.235 1.00 0.00 C ATOM 330 O GLY A 23 10.288 7.749 7.339 1.00 0.00 O ATOM 0 H GLY A 23 7.799 4.742 6.143 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.564 5.166 6.964 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.771 5.727 5.505 1.00 0.00 H new ATOM 334 N GLY A 24 8.140 7.179 7.685 1.00 0.00 N ATOM 335 CA GLY A 24 7.883 8.445 8.348 1.00 0.00 C ATOM 336 C GLY A 24 6.460 9.007 8.206 1.00 0.00 C ATOM 337 O GLY A 24 6.094 9.903 8.946 1.00 0.00 O ATOM 0 H GLY A 24 7.343 6.548 7.604 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.100 8.326 9.409 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.584 9.184 7.960 1.00 0.00 H new ATOM 341 N CYS A 25 5.660 8.514 7.255 1.00 0.00 N ATOM 342 CA CYS A 25 4.290 9.076 7.106 1.00 0.00 C ATOM 343 C CYS A 25 3.313 8.277 7.976 1.00 0.00 C ATOM 344 O CYS A 25 2.335 8.821 8.489 1.00 0.00 O ATOM 345 CB CYS A 25 3.800 9.017 5.652 1.00 0.00 C ATOM 346 SG CYS A 25 4.982 9.572 4.418 1.00 0.00 S ATOM 0 H CYS A 25 5.906 7.769 6.604 1.00 0.00 H new ATOM 0 HA CYS A 25 4.330 10.120 7.417 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.517 7.990 5.423 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.898 9.623 5.565 1.00 0.00 H new ATOM 0 HG CYS A 25 5.003 8.730 3.427 1.00 0.00 H new ATOM 351 N ASP A 26 3.632 6.973 8.156 1.00 0.00 N ATOM 352 CA ASP A 26 2.776 6.008 8.891 1.00 0.00 C ATOM 353 C ASP A 26 1.401 5.839 8.249 1.00 0.00 C ATOM 354 O ASP A 26 0.457 5.375 8.887 1.00 0.00 O ATOM 355 CB ASP A 26 2.638 6.369 10.386 1.00 0.00 C ATOM 356 CG ASP A 26 3.911 6.188 11.174 1.00 0.00 C ATOM 357 OD1 ASP A 26 4.816 7.026 11.073 1.00 0.00 O ATOM 358 OD2 ASP A 26 4.000 5.213 11.937 1.00 0.00 O ATOM 0 H ASP A 26 4.492 6.559 7.795 1.00 0.00 H new ATOM 0 HA ASP A 26 3.289 5.048 8.826 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.313 7.406 10.472 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.856 5.752 10.829 1.00 0.00 H new ATOM 363 N GLU A 27 1.316 6.157 6.969 1.00 0.00 N ATOM 364 CA GLU A 27 0.080 6.048 6.237 1.00 0.00 C ATOM 365 C GLU A 27 -0.075 4.657 5.633 1.00 0.00 C ATOM 366 O GLU A 27 0.906 3.916 5.486 1.00 0.00 O ATOM 367 CB GLU A 27 -0.034 7.135 5.157 1.00 0.00 C ATOM 368 CG GLU A 27 -0.077 8.554 5.709 1.00 0.00 C ATOM 369 CD GLU A 27 -0.260 9.607 4.624 1.00 0.00 C ATOM 370 OE1 GLU A 27 -1.432 9.861 4.217 1.00 0.00 O ATOM 371 OE2 GLU A 27 0.742 10.181 4.177 1.00 0.00 O ATOM 0 H GLU A 27 2.103 6.496 6.415 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.735 6.203 6.944 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.812 7.046 4.476 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.935 6.957 4.570 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.893 8.634 6.427 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.847 8.755 6.252 1.00 0.00 H new ATOM 378 N TRP A 28 -1.298 4.318 5.278 1.00 0.00 N ATOM 379 CA TRP A 28 -1.632 3.006 4.738 1.00 0.00 C ATOM 380 C TRP A 28 -1.964 3.083 3.257 1.00 0.00 C ATOM 381 O TRP A 28 -2.803 3.896 2.830 1.00 0.00 O ATOM 382 CB TRP A 28 -2.780 2.367 5.520 1.00 0.00 C ATOM 383 CG TRP A 28 -2.412 2.015 6.928 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.394 2.847 8.013 1.00 0.00 C ATOM 385 CD2 TRP A 28 -2.005 0.726 7.406 1.00 0.00 C ATOM 386 NE1 TRP A 28 -1.991 2.153 9.128 1.00 0.00 N ATOM 387 CE2 TRP A 28 -1.755 0.848 8.784 1.00 0.00 C ATOM 388 CE3 TRP A 28 -1.831 -0.527 6.799 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.341 -0.226 9.564 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.414 -1.588 7.575 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.179 -1.434 8.944 1.00 0.00 C ATOM 0 H TRP A 28 -2.097 4.947 5.355 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.752 2.372 4.848 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.627 3.053 5.534 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.107 1.466 5.001 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.657 3.894 7.996 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.884 2.547 10.063 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.020 -0.658 5.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.154 -0.110 10.621 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.266 -2.555 7.117 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.863 -2.288 9.525 1.00 0.00 H new ATOM 402 N PHE A 29 -1.302 2.250 2.493 1.00 0.00 N ATOM 403 CA PHE A 29 -1.428 2.229 1.054 1.00 0.00 C ATOM 404 C PHE A 29 -1.962 0.862 0.610 1.00 0.00 C ATOM 405 O PHE A 29 -1.875 -0.127 1.351 1.00 0.00 O ATOM 406 CB PHE A 29 -0.017 2.438 0.402 1.00 0.00 C ATOM 407 CG PHE A 29 0.747 3.681 0.854 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.221 3.780 2.139 1.00 0.00 C ATOM 409 CD2 PHE A 29 0.999 4.723 -0.022 1.00 0.00 C ATOM 410 CE1 PHE A 29 1.921 4.873 2.555 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.712 5.834 0.390 1.00 0.00 C ATOM 412 CZ PHE A 29 2.162 5.908 1.691 1.00 0.00 C ATOM 0 H PHE A 29 -0.650 1.556 2.858 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.109 3.022 0.744 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.594 1.561 0.616 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.141 2.484 -0.680 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.035 2.975 2.835 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.635 4.668 -1.037 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.287 4.923 3.570 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.915 6.638 -0.302 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.703 6.780 2.028 1.00 0.00 H new ATOM 422 N HIS A 30 -2.510 0.805 -0.592 1.00 0.00 N ATOM 423 CA HIS A 30 -2.958 -0.472 -1.180 1.00 0.00 C ATOM 424 C HIS A 30 -1.851 -1.005 -2.041 1.00 0.00 C ATOM 425 O HIS A 30 -1.274 -0.256 -2.825 1.00 0.00 O ATOM 426 CB HIS A 30 -4.200 -0.307 -2.085 1.00 0.00 C ATOM 427 CG HIS A 30 -5.521 -0.061 -1.449 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.097 1.181 -1.411 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.433 -0.918 -0.928 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.321 1.079 -0.896 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.546 -0.184 -0.605 1.00 0.00 N ATOM 0 H HIS A 30 -2.660 1.619 -1.188 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.215 -1.139 -0.357 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -4.003 0.519 -2.768 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.288 -1.208 -2.692 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.307 -1.982 -0.792 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.012 1.895 -0.743 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.407 -0.557 -0.205 1.00 0.00 H new ATOM 439 N GLN A 31 -1.566 -2.274 -1.919 1.00 0.00 N ATOM 440 CA GLN A 31 -0.533 -2.922 -2.726 1.00 0.00 C ATOM 441 C GLN A 31 -0.743 -2.720 -4.234 1.00 0.00 C ATOM 442 O GLN A 31 0.197 -2.513 -4.955 1.00 0.00 O ATOM 443 CB GLN A 31 -0.403 -4.400 -2.363 1.00 0.00 C ATOM 444 CG GLN A 31 0.202 -4.619 -0.979 1.00 0.00 C ATOM 445 CD GLN A 31 0.013 -6.020 -0.436 1.00 0.00 C ATOM 446 OE1 GLN A 31 -0.057 -6.213 0.764 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.091 -6.997 -1.300 1.00 0.00 N ATOM 0 H GLN A 31 -2.035 -2.898 -1.262 1.00 0.00 H new ATOM 0 HA GLN A 31 0.411 -2.433 -2.487 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.387 -4.867 -2.402 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.216 -4.899 -3.108 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.269 -4.398 -1.021 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.243 -3.908 -0.283 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.028 -6.803 -2.299 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.235 -7.953 -0.974 1.00 0.00 H new ATOM 456 N VAL A 32 -1.970 -2.751 -4.686 1.00 0.00 N ATOM 457 CA VAL A 32 -2.231 -2.530 -6.104 1.00 0.00 C ATOM 458 C VAL A 32 -2.141 -1.019 -6.478 1.00 0.00 C ATOM 459 O VAL A 32 -1.568 -0.650 -7.490 1.00 0.00 O ATOM 460 CB VAL A 32 -3.612 -3.102 -6.545 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.715 -2.425 -5.790 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.812 -2.893 -8.021 1.00 0.00 C ATOM 0 H VAL A 32 -2.797 -2.923 -4.114 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.452 -3.070 -6.643 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.631 -4.170 -6.328 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.675 -2.832 -6.106 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.582 -2.595 -4.722 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.691 -1.354 -5.992 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.780 -3.297 -8.318 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.779 -1.827 -8.245 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.022 -3.404 -8.571 1.00 0.00 H new ATOM 472 N CYS A 33 -2.697 -0.170 -5.621 1.00 0.00 N ATOM 473 CA CYS A 33 -2.817 1.240 -5.919 1.00 0.00 C ATOM 474 C CYS A 33 -1.464 1.948 -5.868 1.00 0.00 C ATOM 475 O CYS A 33 -1.231 2.892 -6.611 1.00 0.00 O ATOM 476 CB CYS A 33 -3.873 1.931 -5.024 1.00 0.00 C ATOM 477 SG CYS A 33 -3.372 2.348 -3.356 1.00 0.00 S ATOM 0 H CYS A 33 -3.071 -0.442 -4.712 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.176 1.322 -6.945 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.193 2.847 -5.521 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.745 1.280 -4.964 1.00 0.00 H new ATOM 0 HG CYS A 33 -4.337 2.070 -2.531 1.00 0.00 H new ATOM 482 N VAL A 34 -0.563 1.476 -5.024 1.00 0.00 N ATOM 483 CA VAL A 34 0.711 2.091 -4.934 1.00 0.00 C ATOM 484 C VAL A 34 1.789 1.230 -5.659 1.00 0.00 C ATOM 485 O VAL A 34 2.990 1.515 -5.597 1.00 0.00 O ATOM 486 CB VAL A 34 1.095 2.327 -3.469 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.730 1.134 -2.802 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.867 3.582 -3.350 1.00 0.00 C ATOM 0 H VAL A 34 -0.705 0.677 -4.406 1.00 0.00 H new ATOM 0 HA VAL A 34 0.660 3.060 -5.431 1.00 0.00 H new ATOM 0 HB VAL A 34 0.177 2.455 -2.896 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.972 1.381 -1.768 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.036 0.294 -2.821 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.642 0.863 -3.334 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.138 3.745 -2.307 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.772 3.511 -3.953 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.261 4.417 -3.703 1.00 0.00 H new ATOM 498 N GLY A 35 1.316 0.231 -6.406 1.00 0.00 N ATOM 499 CA GLY A 35 2.217 -0.674 -7.140 1.00 0.00 C ATOM 500 C GLY A 35 3.248 -1.445 -6.290 1.00 0.00 C ATOM 501 O GLY A 35 4.455 -1.317 -6.498 1.00 0.00 O ATOM 0 H GLY A 35 0.324 0.025 -6.522 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.609 -1.399 -7.681 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.756 -0.090 -7.886 1.00 0.00 H new ATOM 505 N VAL A 36 2.772 -2.240 -5.373 1.00 0.00 N ATOM 506 CA VAL A 36 3.597 -3.114 -4.569 1.00 0.00 C ATOM 507 C VAL A 36 3.353 -4.535 -5.041 1.00 0.00 C ATOM 508 O VAL A 36 2.237 -4.868 -5.464 1.00 0.00 O ATOM 509 CB VAL A 36 3.217 -3.009 -3.059 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.932 -4.048 -2.199 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.511 -1.641 -2.535 1.00 0.00 C ATOM 0 H VAL A 36 1.778 -2.304 -5.155 1.00 0.00 H new ATOM 0 HA VAL A 36 4.644 -2.830 -4.677 1.00 0.00 H new ATOM 0 HB VAL A 36 2.147 -3.206 -2.996 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.630 -3.929 -1.158 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.667 -5.048 -2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.010 -3.910 -2.282 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.239 -1.589 -1.481 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.575 -1.430 -2.646 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.934 -0.905 -3.095 1.00 0.00 H new ATOM 521 N SER A 37 4.355 -5.360 -4.990 1.00 0.00 N ATOM 522 CA SER A 37 4.227 -6.714 -5.375 1.00 0.00 C ATOM 523 C SER A 37 4.057 -7.548 -4.098 1.00 0.00 C ATOM 524 O SER A 37 4.461 -7.104 -3.015 1.00 0.00 O ATOM 525 CB SER A 37 5.506 -7.118 -6.110 1.00 0.00 C ATOM 526 OG SER A 37 6.648 -6.805 -5.305 1.00 0.00 O ATOM 0 H SER A 37 5.290 -5.100 -4.675 1.00 0.00 H new ATOM 0 HA SER A 37 3.370 -6.872 -6.030 1.00 0.00 H new ATOM 0 HB2 SER A 37 5.487 -8.185 -6.331 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.568 -6.595 -7.065 1.00 0.00 H new ATOM 0 HG SER A 37 7.464 -7.067 -5.779 1.00 0.00 H new ATOM 532 N PRO A 38 3.451 -8.747 -4.182 1.00 0.00 N ATOM 533 CA PRO A 38 3.302 -9.641 -3.020 1.00 0.00 C ATOM 534 C PRO A 38 4.667 -10.001 -2.414 1.00 0.00 C ATOM 535 O PRO A 38 4.785 -10.229 -1.210 1.00 0.00 O ATOM 536 CB PRO A 38 2.626 -10.890 -3.603 1.00 0.00 C ATOM 537 CG PRO A 38 2.819 -10.787 -5.076 1.00 0.00 C ATOM 538 CD PRO A 38 2.849 -9.328 -5.392 1.00 0.00 C ATOM 0 HA PRO A 38 2.730 -9.181 -2.214 1.00 0.00 H new ATOM 0 HB2 PRO A 38 3.076 -11.801 -3.210 1.00 0.00 H new ATOM 0 HB3 PRO A 38 1.567 -10.921 -3.346 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.747 -11.270 -5.382 1.00 0.00 H new ATOM 0 HG3 PRO A 38 2.009 -11.284 -5.610 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.444 -9.118 -6.281 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.850 -8.933 -5.577 1.00 0.00 H new ATOM 546 N GLU A 39 5.711 -9.950 -3.249 1.00 0.00 N ATOM 547 CA GLU A 39 7.041 -10.297 -2.833 1.00 0.00 C ATOM 548 C GLU A 39 7.597 -9.216 -1.894 1.00 0.00 C ATOM 549 O GLU A 39 8.327 -9.515 -0.958 1.00 0.00 O ATOM 550 CB GLU A 39 7.946 -10.484 -4.079 1.00 0.00 C ATOM 551 CG GLU A 39 9.380 -10.935 -3.778 1.00 0.00 C ATOM 552 CD GLU A 39 10.208 -11.173 -5.041 1.00 0.00 C ATOM 553 OE1 GLU A 39 10.801 -10.202 -5.566 1.00 0.00 O ATOM 554 OE2 GLU A 39 10.266 -12.337 -5.513 1.00 0.00 O ATOM 0 H GLU A 39 5.640 -9.666 -4.226 1.00 0.00 H new ATOM 0 HA GLU A 39 7.019 -11.238 -2.284 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.482 -11.217 -4.739 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.985 -9.542 -4.626 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.872 -10.180 -3.165 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.351 -11.853 -3.191 1.00 0.00 H new ATOM 561 N MET A 40 7.225 -7.956 -2.143 1.00 0.00 N ATOM 562 CA MET A 40 7.721 -6.862 -1.330 1.00 0.00 C ATOM 563 C MET A 40 7.045 -6.820 0.025 1.00 0.00 C ATOM 564 O MET A 40 7.706 -6.708 1.044 1.00 0.00 O ATOM 565 CB MET A 40 7.589 -5.501 -2.034 1.00 0.00 C ATOM 566 CG MET A 40 8.304 -4.380 -1.286 1.00 0.00 C ATOM 567 SD MET A 40 8.648 -2.909 -2.291 1.00 0.00 S ATOM 568 CE MET A 40 7.023 -2.386 -2.799 1.00 0.00 C ATOM 0 H MET A 40 6.591 -7.680 -2.892 1.00 0.00 H new ATOM 0 HA MET A 40 8.783 -7.055 -1.180 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.996 -5.577 -3.042 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.533 -5.249 -2.135 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.697 -4.086 -0.430 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.245 -4.765 -0.893 1.00 0.00 H new ATOM 0 HE1 MET A 40 7.091 -1.419 -3.298 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.603 -3.120 -3.486 1.00 0.00 H new ATOM 0 HE3 MET A 40 6.379 -2.298 -1.924 1.00 0.00 H new ATOM 578 N ALA A 41 5.727 -6.924 0.022 1.00 0.00 N ATOM 579 CA ALA A 41 4.913 -6.798 1.242 1.00 0.00 C ATOM 580 C ALA A 41 5.282 -7.821 2.313 1.00 0.00 C ATOM 581 O ALA A 41 5.428 -7.477 3.486 1.00 0.00 O ATOM 582 CB ALA A 41 3.429 -6.886 0.907 1.00 0.00 C ATOM 0 H ALA A 41 5.181 -7.098 -0.822 1.00 0.00 H new ATOM 0 HA ALA A 41 5.129 -5.815 1.661 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.843 -6.791 1.821 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.163 -6.083 0.220 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.218 -7.848 0.439 1.00 0.00 H new ATOM 588 N GLU A 42 5.448 -9.054 1.909 1.00 0.00 N ATOM 589 CA GLU A 42 5.750 -10.116 2.854 1.00 0.00 C ATOM 590 C GLU A 42 7.224 -10.143 3.275 1.00 0.00 C ATOM 591 O GLU A 42 7.561 -10.713 4.307 1.00 0.00 O ATOM 592 CB GLU A 42 5.340 -11.475 2.280 1.00 0.00 C ATOM 593 CG GLU A 42 3.859 -11.586 1.956 1.00 0.00 C ATOM 594 CD GLU A 42 3.481 -12.954 1.409 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.529 -13.146 0.175 1.00 0.00 O ATOM 596 OE2 GLU A 42 3.135 -13.844 2.213 1.00 0.00 O ATOM 0 H GLU A 42 5.381 -9.354 0.937 1.00 0.00 H new ATOM 0 HA GLU A 42 5.169 -9.907 3.752 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.915 -11.664 1.374 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.605 -12.255 2.994 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.278 -11.385 2.856 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.592 -10.821 1.227 1.00 0.00 H new ATOM 603 N ASN A 43 8.097 -9.513 2.505 1.00 0.00 N ATOM 604 CA ASN A 43 9.520 -9.626 2.780 1.00 0.00 C ATOM 605 C ASN A 43 10.245 -8.337 3.165 1.00 0.00 C ATOM 606 O ASN A 43 11.207 -8.399 3.935 1.00 0.00 O ATOM 607 CB ASN A 43 10.240 -10.294 1.616 1.00 0.00 C ATOM 608 CG ASN A 43 9.950 -11.782 1.490 1.00 0.00 C ATOM 609 OD1 ASN A 43 9.714 -12.474 2.482 1.00 0.00 O ATOM 610 ND2 ASN A 43 9.953 -12.278 0.277 1.00 0.00 N ATOM 0 H ASN A 43 7.854 -8.931 1.703 1.00 0.00 H new ATOM 0 HA ASN A 43 9.561 -10.243 3.677 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.953 -9.797 0.689 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.314 -10.151 1.735 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.755 -13.268 0.130 1.00 0.00 H new ATOM 0 HD22 ASN A 43 10.153 -11.674 -0.520 1.00 0.00 H new ATOM 617 N GLU A 44 9.830 -7.184 2.676 1.00 0.00 N ATOM 618 CA GLU A 44 10.630 -5.974 2.916 1.00 0.00 C ATOM 619 C GLU A 44 9.813 -4.784 3.422 1.00 0.00 C ATOM 620 O GLU A 44 8.577 -4.776 3.371 1.00 0.00 O ATOM 621 CB GLU A 44 11.449 -5.587 1.677 1.00 0.00 C ATOM 622 CG GLU A 44 12.414 -6.677 1.218 1.00 0.00 C ATOM 623 CD GLU A 44 13.326 -6.234 0.109 1.00 0.00 C ATOM 624 OE1 GLU A 44 12.901 -6.224 -1.051 1.00 0.00 O ATOM 625 OE2 GLU A 44 14.510 -5.916 0.411 1.00 0.00 O ATOM 0 H GLU A 44 8.979 -7.049 2.130 1.00 0.00 H new ATOM 0 HA GLU A 44 11.316 -6.235 3.722 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.767 -5.350 0.860 1.00 0.00 H new ATOM 0 HB3 GLU A 44 12.014 -4.681 1.894 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.016 -7.001 2.067 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.842 -7.543 0.885 1.00 0.00 H new ATOM 632 N ASP A 45 10.531 -3.799 3.905 1.00 0.00 N ATOM 633 CA ASP A 45 9.977 -2.585 4.491 1.00 0.00 C ATOM 634 C ASP A 45 9.459 -1.655 3.400 1.00 0.00 C ATOM 635 O ASP A 45 10.228 -1.194 2.543 1.00 0.00 O ATOM 636 CB ASP A 45 11.081 -1.844 5.288 1.00 0.00 C ATOM 637 CG ASP A 45 11.748 -2.694 6.362 1.00 0.00 C ATOM 638 OD1 ASP A 45 12.668 -3.481 6.010 1.00 0.00 O ATOM 639 OD2 ASP A 45 11.382 -2.590 7.552 1.00 0.00 O ATOM 0 H ASP A 45 11.551 -3.813 3.905 1.00 0.00 H new ATOM 0 HA ASP A 45 9.155 -2.864 5.150 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.843 -1.493 4.592 1.00 0.00 H new ATOM 0 HB3 ASP A 45 10.646 -0.961 5.756 1.00 0.00 H new ATOM 644 N TYR A 46 8.165 -1.391 3.419 1.00 0.00 N ATOM 645 CA TYR A 46 7.560 -0.491 2.456 1.00 0.00 C ATOM 646 C TYR A 46 7.881 1.009 2.718 1.00 0.00 C ATOM 647 O TYR A 46 7.531 1.587 3.756 1.00 0.00 O ATOM 648 CB TYR A 46 6.028 -0.727 2.315 1.00 0.00 C ATOM 649 CG TYR A 46 5.352 0.293 1.427 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.361 0.184 0.049 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.722 1.378 1.977 1.00 0.00 C ATOM 652 CE1 TYR A 46 4.778 1.160 -0.747 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.131 2.331 1.195 1.00 0.00 C ATOM 654 CZ TYR A 46 4.165 2.219 -0.148 1.00 0.00 C ATOM 655 OH TYR A 46 3.608 3.184 -0.907 1.00 0.00 O ATOM 0 H TYR A 46 7.512 -1.789 4.094 1.00 0.00 H new ATOM 0 HA TYR A 46 8.024 -0.738 1.501 1.00 0.00 H new ATOM 0 HB2 TYR A 46 5.855 -1.724 1.910 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.569 -0.701 3.304 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.828 -0.672 -0.415 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.692 1.483 3.051 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.810 1.081 -1.824 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.636 3.174 1.654 1.00 0.00 H new ATOM 0 HH TYR A 46 2.829 3.556 -0.444 1.00 0.00 H new ATOM 665 N ILE A 47 8.558 1.593 1.763 1.00 0.00 N ATOM 666 CA ILE A 47 8.874 3.008 1.741 1.00 0.00 C ATOM 667 C ILE A 47 7.972 3.631 0.664 1.00 0.00 C ATOM 668 O ILE A 47 7.637 2.962 -0.297 1.00 0.00 O ATOM 669 CB ILE A 47 10.387 3.228 1.376 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.300 2.469 2.362 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.755 4.712 1.329 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.145 2.879 3.819 1.00 0.00 C ATOM 0 H ILE A 47 8.917 1.087 0.953 1.00 0.00 H new ATOM 0 HA ILE A 47 8.706 3.465 2.716 1.00 0.00 H new ATOM 0 HB ILE A 47 10.542 2.825 0.375 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.096 1.402 2.276 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.338 2.621 2.065 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.809 4.817 1.073 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.147 5.214 0.576 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.571 5.163 2.304 1.00 0.00 H new ATOM 0 HD11 ILE A 47 11.826 2.293 4.436 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.379 3.938 3.926 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.119 2.700 4.140 1.00 0.00 H new ATOM 684 N CYS A 48 7.550 4.882 0.818 1.00 0.00 N ATOM 685 CA CYS A 48 6.653 5.469 -0.172 1.00 0.00 C ATOM 686 C CYS A 48 7.399 6.557 -0.922 1.00 0.00 C ATOM 687 O CYS A 48 8.528 6.871 -0.581 1.00 0.00 O ATOM 688 CB CYS A 48 5.426 6.114 0.495 1.00 0.00 C ATOM 689 SG CYS A 48 5.746 7.746 1.238 1.00 0.00 S ATOM 0 H CYS A 48 7.805 5.494 1.594 1.00 0.00 H new ATOM 0 HA CYS A 48 6.319 4.675 -0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.635 6.215 -0.248 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.053 5.443 1.269 1.00 0.00 H new ATOM 0 HG CYS A 48 6.529 7.609 2.266 1.00 0.00 H new ATOM 694 N ILE A 49 6.730 7.151 -1.899 1.00 0.00 N ATOM 695 CA ILE A 49 7.254 8.253 -2.693 1.00 0.00 C ATOM 696 C ILE A 49 7.721 9.451 -1.810 1.00 0.00 C ATOM 697 O ILE A 49 8.794 10.025 -2.034 1.00 0.00 O ATOM 698 CB ILE A 49 6.206 8.696 -3.751 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.715 9.870 -4.552 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.844 9.003 -3.117 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.849 10.217 -5.730 1.00 0.00 C ATOM 0 H ILE A 49 5.786 6.874 -2.168 1.00 0.00 H new ATOM 0 HA ILE A 49 8.142 7.895 -3.213 1.00 0.00 H new ATOM 0 HB ILE A 49 6.057 7.859 -4.433 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.790 10.739 -3.899 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.722 9.649 -4.905 1.00 0.00 H new ATOM 0 HG21 ILE A 49 4.142 9.309 -3.893 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.466 8.111 -2.617 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.954 9.808 -2.390 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.277 11.069 -6.258 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.794 9.363 -6.405 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.847 10.471 -5.383 1.00 0.00 H new ATOM 713 N ASN A 50 6.950 9.773 -0.780 1.00 0.00 N ATOM 714 CA ASN A 50 7.271 10.892 0.115 1.00 0.00 C ATOM 715 C ASN A 50 8.395 10.514 1.073 1.00 0.00 C ATOM 716 O ASN A 50 9.212 11.346 1.448 1.00 0.00 O ATOM 717 CB ASN A 50 6.032 11.380 0.894 1.00 0.00 C ATOM 718 CG ASN A 50 4.943 11.929 -0.005 1.00 0.00 C ATOM 719 OD1 ASN A 50 4.074 11.198 -0.470 1.00 0.00 O ATOM 720 ND2 ASN A 50 4.974 13.213 -0.255 1.00 0.00 N ATOM 0 H ASN A 50 6.093 9.276 -0.538 1.00 0.00 H new ATOM 0 HA ASN A 50 7.610 11.719 -0.509 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.629 10.553 1.479 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.335 12.153 1.601 1.00 0.00 H new ATOM 0 HD21 ASN A 50 4.262 13.634 -0.852 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.710 13.793 0.147 1.00 0.00 H new ATOM 727 N CYS A 51 8.440 9.241 1.454 1.00 0.00 N ATOM 728 CA CYS A 51 9.504 8.737 2.312 1.00 0.00 C ATOM 729 C CYS A 51 10.805 8.595 1.522 1.00 0.00 C ATOM 730 O CYS A 51 11.895 8.640 2.080 1.00 0.00 O ATOM 731 CB CYS A 51 9.146 7.376 2.951 1.00 0.00 C ATOM 732 SG CYS A 51 7.913 7.377 4.285 1.00 0.00 S ATOM 0 H CYS A 51 7.751 8.540 1.181 1.00 0.00 H new ATOM 0 HA CYS A 51 9.633 9.464 3.114 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.787 6.717 2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.064 6.935 3.341 1.00 0.00 H new ATOM 0 HG CYS A 51 7.004 8.272 4.035 1.00 0.00 H new ATOM 737 N ALA A 52 10.678 8.422 0.213 1.00 0.00 N ATOM 738 CA ALA A 52 11.842 8.241 -0.654 1.00 0.00 C ATOM 739 C ALA A 52 12.364 9.588 -1.181 1.00 0.00 C ATOM 740 CB ALA A 52 11.497 7.327 -1.818 1.00 0.00 C ATOM 0 H ALA A 52 9.782 8.403 -0.275 1.00 0.00 H new ATOM 0 HA ALA A 52 12.631 7.781 -0.059 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.373 7.202 -2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.183 6.355 -1.437 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.687 7.768 -2.399 1.00 0.00 H new