USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 356 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 30 SER OG : rot -38:sc= 0.139 USER MOD Set 1.2: A 32 LYS NZ :NH3+ 177:sc= 1.04 (180deg=1.05) USER MOD Set 2.1: A 17 CYS SG : rot -80:sc= 1.15! USER MOD Set 2.2: A 34 CYS SG : rot -145:sc= 0.95! USER MOD Set 3.1: A 7 ASN : amide:sc= 0.712 K(o=1.9,f=0.53) USER MOD Set 3.2: A 10 LYS NZ :NH3+ -133:sc= 1.18 (180deg=-0.0818) USER MOD Set 4.1: A 6 CYS SG : rot -55:sc= -1.61 USER MOD Set 4.2: A 13 CYS SG : rot -134:sc= 2.38 USER MOD Set 4.3: A 27 CYS SG : rot 98:sc= 1.75 USER MOD Set 4.4: A 33 CYS SG : rot -53:sc= 0.189 USER MOD Single : A 1 PHE N :NH3+ 133:sc= 0.282 (180deg=0.0416) USER MOD Single : A 5 LYS NZ :NH3+ 157:sc= -0.122 (180deg=-0.466) USER MOD Single : A 8 LYS NZ :NH3+ 171:sc=-0.00544 (180deg=-0.0976) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0356 USER MOD Single : A 14 LYS NZ :NH3+ -110:sc= 0.513 (180deg=-0.552!) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0819 X(o=-0.082,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.0273 F(o=-1,f=-0.027) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -72:sc= 0.8 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 8.159 -12.872 1.445 1.00 0.00 N ATOM 2 CA PHE A 1 6.870 -13.265 2.060 1.00 0.00 C ATOM 3 C PHE A 1 5.886 -12.100 2.052 1.00 0.00 C ATOM 4 O PHE A 1 4.756 -12.240 1.585 1.00 0.00 O ATOM 5 CB PHE A 1 7.083 -13.741 3.502 1.00 0.00 C ATOM 6 CG PHE A 1 7.994 -14.930 3.631 1.00 0.00 C ATOM 7 CD1 PHE A 1 7.495 -16.216 3.511 1.00 0.00 C ATOM 8 CD2 PHE A 1 9.346 -14.762 3.881 1.00 0.00 C ATOM 9 CE1 PHE A 1 8.327 -17.311 3.634 1.00 0.00 C ATOM 10 CE2 PHE A 1 10.184 -15.852 4.006 1.00 0.00 C ATOM 11 CZ PHE A 1 9.674 -17.128 3.881 1.00 0.00 C ATOM 0 H1 PHE A 1 8.943 -13.185 2.052 1.00 0.00 H new ATOM 0 H2 PHE A 1 8.247 -13.317 0.509 1.00 0.00 H new ATOM 0 H3 PHE A 1 8.193 -11.838 1.341 1.00 0.00 H new ATOM 0 HA PHE A 1 6.456 -14.082 1.469 1.00 0.00 H new ATOM 0 HB2 PHE A 1 7.493 -12.918 4.087 1.00 0.00 H new ATOM 0 HB3 PHE A 1 6.115 -13.990 3.937 1.00 0.00 H new ATOM 0 HD1 PHE A 1 6.443 -16.364 3.319 1.00 0.00 H new ATOM 0 HD2 PHE A 1 9.750 -13.765 3.979 1.00 0.00 H new ATOM 0 HE1 PHE A 1 7.926 -18.309 3.537 1.00 0.00 H new ATOM 0 HE2 PHE A 1 11.236 -15.706 4.201 1.00 0.00 H new ATOM 0 HZ PHE A 1 10.327 -17.983 3.976 1.00 0.00 H new ATOM 21 N PHE A 2 6.327 -10.946 2.551 1.00 0.00 N ATOM 22 CA PHE A 2 5.456 -9.780 2.686 1.00 0.00 C ATOM 23 C PHE A 2 4.804 -9.388 1.365 1.00 0.00 C ATOM 24 O PHE A 2 3.579 -9.312 1.272 1.00 0.00 O ATOM 25 CB PHE A 2 6.225 -8.589 3.261 1.00 0.00 C ATOM 26 CG PHE A 2 6.404 -8.661 4.749 1.00 0.00 C ATOM 27 CD1 PHE A 2 5.355 -8.345 5.598 1.00 0.00 C ATOM 28 CD2 PHE A 2 7.614 -9.043 5.301 1.00 0.00 C ATOM 29 CE1 PHE A 2 5.509 -8.410 6.968 1.00 0.00 C ATOM 30 CE2 PHE A 2 7.775 -9.109 6.671 1.00 0.00 C ATOM 31 CZ PHE A 2 6.720 -8.794 7.505 1.00 0.00 C ATOM 0 H PHE A 2 7.284 -10.794 2.869 1.00 0.00 H new ATOM 0 HA PHE A 2 4.661 -10.062 3.377 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.205 -8.535 2.786 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.697 -7.669 3.010 1.00 0.00 H new ATOM 0 HD1 PHE A 2 4.405 -8.044 5.182 1.00 0.00 H new ATOM 0 HD2 PHE A 2 8.442 -9.292 4.653 1.00 0.00 H new ATOM 0 HE1 PHE A 2 4.683 -8.161 7.618 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.725 -9.407 7.090 1.00 0.00 H new ATOM 0 HZ PHE A 2 6.843 -8.848 8.577 1.00 0.00 H new ATOM 41 N ASP A 3 5.603 -9.156 0.335 1.00 0.00 N ATOM 42 CA ASP A 3 5.042 -8.725 -0.935 1.00 0.00 C ATOM 43 C ASP A 3 4.720 -9.906 -1.836 1.00 0.00 C ATOM 44 O ASP A 3 4.365 -9.735 -3.001 1.00 0.00 O ATOM 45 CB ASP A 3 5.933 -7.714 -1.649 1.00 0.00 C ATOM 46 CG ASP A 3 7.279 -8.274 -2.057 1.00 0.00 C ATOM 47 OD1 ASP A 3 8.089 -8.605 -1.166 1.00 0.00 O ATOM 48 OD2 ASP A 3 7.550 -8.352 -3.273 1.00 0.00 O ATOM 0 H ASP A 3 6.618 -9.256 0.351 1.00 0.00 H new ATOM 0 HA ASP A 3 4.105 -8.218 -0.704 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.416 -7.350 -2.537 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.089 -6.855 -0.996 1.00 0.00 H new ATOM 53 N GLU A 4 4.826 -11.105 -1.286 1.00 0.00 N ATOM 54 CA GLU A 4 4.248 -12.276 -1.923 1.00 0.00 C ATOM 55 C GLU A 4 2.756 -12.248 -1.631 1.00 0.00 C ATOM 56 O GLU A 4 1.925 -12.597 -2.466 1.00 0.00 O ATOM 57 CB GLU A 4 4.875 -13.566 -1.388 1.00 0.00 C ATOM 58 CG GLU A 4 4.396 -14.822 -2.102 1.00 0.00 C ATOM 59 CD GLU A 4 4.868 -14.894 -3.541 1.00 0.00 C ATOM 60 OE1 GLU A 4 5.982 -15.408 -3.779 1.00 0.00 O ATOM 61 OE2 GLU A 4 4.129 -14.442 -4.445 1.00 0.00 O ATOM 0 H GLU A 4 5.304 -11.292 -0.405 1.00 0.00 H new ATOM 0 HA GLU A 4 4.438 -12.256 -2.996 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.959 -13.498 -1.480 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.650 -13.655 -0.325 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.753 -15.700 -1.563 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.307 -14.855 -2.079 1.00 0.00 H new ATOM 68 N LYS A 5 2.440 -11.787 -0.425 1.00 0.00 N ATOM 69 CA LYS A 5 1.069 -11.524 -0.027 1.00 0.00 C ATOM 70 C LYS A 5 0.527 -10.354 -0.842 1.00 0.00 C ATOM 71 O LYS A 5 -0.626 -10.360 -1.276 1.00 0.00 O ATOM 72 CB LYS A 5 1.023 -11.191 1.466 1.00 0.00 C ATOM 73 CG LYS A 5 -0.369 -11.206 2.078 1.00 0.00 C ATOM 74 CD LYS A 5 -0.952 -12.610 2.100 1.00 0.00 C ATOM 75 CE LYS A 5 -2.180 -12.693 2.992 1.00 0.00 C ATOM 76 NZ LYS A 5 -3.271 -11.792 2.537 1.00 0.00 N ATOM 0 H LYS A 5 3.129 -11.587 0.300 1.00 0.00 H new ATOM 0 HA LYS A 5 0.455 -12.406 -0.210 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.649 -11.904 2.003 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.461 -10.205 1.618 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.325 -10.813 3.094 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.025 -10.547 1.509 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.217 -12.910 1.086 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.197 -13.312 2.453 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.544 -13.720 3.010 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.902 -12.435 4.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.182 -12.141 2.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.101 -10.831 2.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.295 -11.773 1.497 1.00 0.00 H new ATOM 90 N CYS A 6 1.386 -9.356 -1.055 1.00 0.00 N ATOM 91 CA CYS A 6 1.048 -8.207 -1.883 1.00 0.00 C ATOM 92 C CYS A 6 0.750 -8.673 -3.306 1.00 0.00 C ATOM 93 O CYS A 6 -0.213 -8.230 -3.931 1.00 0.00 O ATOM 94 CB CYS A 6 2.211 -7.205 -1.882 1.00 0.00 C ATOM 95 SG CYS A 6 1.829 -5.591 -2.598 1.00 0.00 S ATOM 0 H CYS A 6 2.326 -9.325 -0.661 1.00 0.00 H new ATOM 0 HA CYS A 6 0.163 -7.715 -1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.545 -7.060 -0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.046 -7.640 -2.430 1.00 0.00 H new ATOM 0 HG CYS A 6 1.363 -5.749 -3.801 1.00 0.00 H new ATOM 101 N ASN A 7 1.583 -9.585 -3.792 1.00 0.00 N ATOM 102 CA ASN A 7 1.418 -10.186 -5.113 1.00 0.00 C ATOM 103 C ASN A 7 0.110 -10.964 -5.196 1.00 0.00 C ATOM 104 O ASN A 7 -0.666 -10.797 -6.136 1.00 0.00 O ATOM 105 CB ASN A 7 2.590 -11.125 -5.394 1.00 0.00 C ATOM 106 CG ASN A 7 2.469 -11.850 -6.721 1.00 0.00 C ATOM 107 OD1 ASN A 7 1.877 -11.343 -7.677 1.00 0.00 O ATOM 108 ND2 ASN A 7 3.026 -13.047 -6.781 1.00 0.00 N ATOM 0 H ASN A 7 2.395 -9.931 -3.281 1.00 0.00 H new ATOM 0 HA ASN A 7 1.394 -9.389 -5.857 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.517 -10.552 -5.384 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.660 -11.859 -4.591 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.976 -13.590 -7.643 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.506 -13.428 -5.965 1.00 0.00 H new ATOM 115 N LYS A 8 -0.106 -11.818 -4.208 1.00 0.00 N ATOM 116 CA LYS A 8 -1.314 -12.635 -4.120 1.00 0.00 C ATOM 117 C LYS A 8 -2.573 -11.776 -4.204 1.00 0.00 C ATOM 118 O LYS A 8 -3.510 -12.098 -4.933 1.00 0.00 O ATOM 119 CB LYS A 8 -1.312 -13.425 -2.807 1.00 0.00 C ATOM 120 CG LYS A 8 -2.485 -14.385 -2.655 1.00 0.00 C ATOM 121 CD LYS A 8 -2.477 -15.457 -3.732 1.00 0.00 C ATOM 122 CE LYS A 8 -3.583 -16.479 -3.518 1.00 0.00 C ATOM 123 NZ LYS A 8 -4.934 -15.860 -3.566 1.00 0.00 N ATOM 0 H LYS A 8 0.550 -11.967 -3.441 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.318 -13.325 -4.964 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.383 -13.990 -2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.321 -12.723 -1.973 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.445 -14.856 -1.673 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.420 -13.827 -2.703 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.597 -14.991 -4.710 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.511 -15.962 -3.736 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.513 -17.254 -4.281 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.443 -16.968 -2.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.658 -16.607 -3.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.067 -15.252 -2.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.023 -15.288 -4.430 1.00 0.00 H new ATOM 137 N LEU A 9 -2.585 -10.677 -3.463 1.00 0.00 N ATOM 138 CA LEU A 9 -3.739 -9.792 -3.428 1.00 0.00 C ATOM 139 C LEU A 9 -3.739 -8.841 -4.619 1.00 0.00 C ATOM 140 O LEU A 9 -4.733 -8.168 -4.893 1.00 0.00 O ATOM 141 CB LEU A 9 -3.747 -8.992 -2.127 1.00 0.00 C ATOM 142 CG LEU A 9 -3.781 -9.830 -0.849 1.00 0.00 C ATOM 143 CD1 LEU A 9 -3.657 -8.937 0.371 1.00 0.00 C ATOM 144 CD2 LEU A 9 -5.060 -10.646 -0.778 1.00 0.00 C ATOM 0 H LEU A 9 -1.806 -10.377 -2.877 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.637 -10.407 -3.481 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.861 -8.358 -2.103 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.613 -8.330 -2.132 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.935 -10.517 -0.866 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.683 -9.548 1.273 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.714 -8.392 0.329 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.485 -8.228 0.389 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.065 -11.236 0.139 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.920 -9.976 -0.783 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.114 -11.313 -1.638 1.00 0.00 H new ATOM 156 N LYS A 10 -2.608 -8.812 -5.323 1.00 0.00 N ATOM 157 CA LYS A 10 -2.402 -7.927 -6.465 1.00 0.00 C ATOM 158 C LYS A 10 -2.469 -6.468 -6.040 1.00 0.00 C ATOM 159 O LYS A 10 -3.059 -5.627 -6.717 1.00 0.00 O ATOM 160 CB LYS A 10 -3.395 -8.231 -7.591 1.00 0.00 C ATOM 161 CG LYS A 10 -3.079 -9.522 -8.334 1.00 0.00 C ATOM 162 CD LYS A 10 -1.765 -9.411 -9.095 1.00 0.00 C ATOM 163 CE LYS A 10 -1.381 -10.723 -9.761 1.00 0.00 C ATOM 164 NZ LYS A 10 -1.031 -11.772 -8.768 1.00 0.00 N ATOM 0 H LYS A 10 -1.805 -9.406 -5.115 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.402 -8.112 -6.857 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.400 -8.296 -7.174 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.397 -7.402 -8.299 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.023 -10.348 -7.625 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.887 -9.752 -9.029 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.849 -8.631 -9.852 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.974 -9.107 -8.410 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.208 -11.071 -10.379 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.534 -10.557 -10.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.146 -12.238 -9.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.908 -11.336 -7.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.794 -12.477 -8.724 1.00 0.00 H new ATOM 178 N GLY A 11 -1.847 -6.185 -4.908 1.00 0.00 N ATOM 179 CA GLY A 11 -1.720 -4.825 -4.441 1.00 0.00 C ATOM 180 C GLY A 11 -0.355 -4.274 -4.776 1.00 0.00 C ATOM 181 O GLY A 11 0.491 -4.999 -5.305 1.00 0.00 O ATOM 0 H GLY A 11 -1.423 -6.884 -4.298 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.491 -4.204 -4.898 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.879 -4.788 -3.363 1.00 0.00 H new ATOM 185 N THR A 12 -0.115 -3.018 -4.458 1.00 0.00 N ATOM 186 CA THR A 12 1.144 -2.390 -4.808 1.00 0.00 C ATOM 187 C THR A 12 1.750 -1.676 -3.615 1.00 0.00 C ATOM 188 O THR A 12 1.048 -1.269 -2.686 1.00 0.00 O ATOM 189 CB THR A 12 0.983 -1.399 -5.978 1.00 0.00 C ATOM 190 OG1 THR A 12 2.236 -0.776 -6.291 1.00 0.00 O ATOM 191 CG2 THR A 12 -0.043 -0.336 -5.644 1.00 0.00 C ATOM 0 H THR A 12 -0.770 -2.415 -3.961 1.00 0.00 H new ATOM 0 HA THR A 12 1.816 -3.188 -5.124 1.00 0.00 H new ATOM 0 HB THR A 12 0.640 -1.962 -6.846 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.114 -0.152 -7.037 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.140 0.352 -6.484 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.006 -0.808 -5.448 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.278 0.214 -4.759 1.00 0.00 H new ATOM 199 N CYS A 13 3.059 -1.540 -3.647 1.00 0.00 N ATOM 200 CA CYS A 13 3.784 -0.888 -2.575 1.00 0.00 C ATOM 201 C CYS A 13 3.872 0.598 -2.865 1.00 0.00 C ATOM 202 O CYS A 13 4.553 1.019 -3.801 1.00 0.00 O ATOM 203 CB CYS A 13 5.186 -1.484 -2.420 1.00 0.00 C ATOM 204 SG CYS A 13 5.236 -3.280 -2.631 1.00 0.00 S ATOM 0 H CYS A 13 3.647 -1.875 -4.410 1.00 0.00 H new ATOM 0 HA CYS A 13 3.250 -1.047 -1.638 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.851 -1.022 -3.150 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.572 -1.232 -1.432 1.00 0.00 H new ATOM 0 HG CYS A 13 5.956 -3.808 -1.686 1.00 0.00 H new ATOM 210 N LYS A 14 3.160 1.379 -2.076 1.00 0.00 N ATOM 211 CA LYS A 14 3.137 2.819 -2.240 1.00 0.00 C ATOM 212 C LYS A 14 3.465 3.495 -0.920 1.00 0.00 C ATOM 213 O LYS A 14 3.477 2.847 0.127 1.00 0.00 O ATOM 214 CB LYS A 14 1.774 3.279 -2.756 1.00 0.00 C ATOM 215 CG LYS A 14 0.617 2.860 -1.867 1.00 0.00 C ATOM 216 CD LYS A 14 -0.715 3.335 -2.418 1.00 0.00 C ATOM 217 CE LYS A 14 -1.033 2.694 -3.760 1.00 0.00 C ATOM 218 NZ LYS A 14 -2.367 3.102 -4.264 1.00 0.00 N ATOM 0 H LYS A 14 2.584 1.035 -1.307 1.00 0.00 H new ATOM 0 HA LYS A 14 3.890 3.101 -2.976 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.777 4.365 -2.847 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.618 2.875 -3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.605 1.774 -1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.762 3.266 -0.866 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.507 3.100 -1.707 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.697 4.419 -2.528 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.269 2.973 -4.486 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.998 1.609 -3.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.017 2.291 -4.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.739 3.875 -3.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.282 3.426 -5.248 1.00 0.00 H new ATOM 232 N ASN A 15 3.742 4.781 -0.967 1.00 0.00 N ATOM 233 CA ASN A 15 4.123 5.515 0.222 1.00 0.00 C ATOM 234 C ASN A 15 2.903 5.808 1.089 1.00 0.00 C ATOM 235 O ASN A 15 2.899 5.527 2.288 1.00 0.00 O ATOM 236 CB ASN A 15 4.826 6.807 -0.180 1.00 0.00 C ATOM 237 CG ASN A 15 6.155 6.559 -0.865 1.00 0.00 C ATOM 238 OD1 ASN A 15 6.222 6.441 -2.089 1.00 0.00 O ATOM 239 ND2 ASN A 15 7.217 6.473 -0.082 1.00 0.00 N ATOM 0 H ASN A 15 3.710 5.342 -1.819 1.00 0.00 H new ATOM 0 HA ASN A 15 4.810 4.907 0.811 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.178 7.376 -0.847 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.987 7.420 0.707 1.00 0.00 H new ATOM 0 HD21 ASN A 15 8.137 6.303 -0.488 1.00 0.00 H new ATOM 0 HD22 ASN A 15 7.116 6.577 0.928 1.00 0.00 H new ATOM 246 N ASN A 16 1.869 6.365 0.470 1.00 0.00 N ATOM 247 CA ASN A 16 0.628 6.685 1.167 1.00 0.00 C ATOM 248 C ASN A 16 -0.528 5.921 0.537 1.00 0.00 C ATOM 249 O ASN A 16 -0.649 5.881 -0.687 1.00 0.00 O ATOM 250 CB ASN A 16 0.350 8.186 1.083 1.00 0.00 C ATOM 251 CG ASN A 16 1.480 9.024 1.647 1.00 0.00 C ATOM 252 OD1 ASN A 16 1.454 9.429 2.811 1.00 0.00 O ATOM 253 ND2 ASN A 16 2.492 9.267 0.830 1.00 0.00 N ATOM 0 H ASN A 16 1.866 6.606 -0.521 1.00 0.00 H new ATOM 0 HA ASN A 16 0.728 6.397 2.213 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.183 8.462 0.042 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.569 8.412 1.624 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.292 9.809 1.156 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.472 8.912 -0.126 1.00 0.00 H new ATOM 260 N CYS A 17 -1.387 5.341 1.368 1.00 0.00 N ATOM 261 CA CYS A 17 -2.500 4.538 0.876 1.00 0.00 C ATOM 262 C CYS A 17 -3.539 5.425 0.196 1.00 0.00 C ATOM 263 O CYS A 17 -3.899 6.486 0.707 1.00 0.00 O ATOM 264 CB CYS A 17 -3.145 3.766 2.028 1.00 0.00 C ATOM 265 SG CYS A 17 -1.969 2.836 3.038 1.00 0.00 S ATOM 0 H CYS A 17 -1.334 5.412 2.384 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.116 3.827 0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.682 4.468 2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.884 3.076 1.621 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.661 1.727 2.434 1.00 0.00 H new ATOM 271 N GLY A 18 -4.003 4.981 -0.961 1.00 0.00 N ATOM 272 CA GLY A 18 -4.941 5.756 -1.746 1.00 0.00 C ATOM 273 C GLY A 18 -6.376 5.496 -1.347 1.00 0.00 C ATOM 274 O GLY A 18 -6.639 5.037 -0.234 1.00 0.00 O ATOM 0 H GLY A 18 -3.743 4.086 -1.375 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.720 6.817 -1.628 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.811 5.518 -2.802 1.00 0.00 H new ATOM 278 N LYS A 19 -7.304 5.795 -2.248 1.00 0.00 N ATOM 279 CA LYS A 19 -8.723 5.622 -1.967 1.00 0.00 C ATOM 280 C LYS A 19 -9.054 4.161 -1.689 1.00 0.00 C ATOM 281 O LYS A 19 -8.603 3.265 -2.410 1.00 0.00 O ATOM 282 CB LYS A 19 -9.581 6.176 -3.121 1.00 0.00 C ATOM 283 CG LYS A 19 -9.325 5.544 -4.489 1.00 0.00 C ATOM 284 CD LYS A 19 -10.165 4.292 -4.707 1.00 0.00 C ATOM 285 CE LYS A 19 -9.938 3.696 -6.086 1.00 0.00 C ATOM 286 NZ LYS A 19 -10.795 2.504 -6.320 1.00 0.00 N ATOM 0 H LYS A 19 -7.099 6.158 -3.179 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.960 6.191 -1.068 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.632 6.040 -2.868 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.408 7.249 -3.197 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.547 6.270 -5.271 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.268 5.292 -4.580 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.919 3.552 -3.946 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.220 4.536 -4.585 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.147 4.449 -6.846 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.890 3.417 -6.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.611 2.126 -7.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.578 1.776 -5.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.796 2.776 -6.243 1.00 0.00 H new ATOM 300 N ASN A 20 -9.814 3.940 -0.618 1.00 0.00 N ATOM 301 CA ASN A 20 -10.262 2.603 -0.229 1.00 0.00 C ATOM 302 C ASN A 20 -9.096 1.629 -0.153 1.00 0.00 C ATOM 303 O ASN A 20 -9.127 0.562 -0.763 1.00 0.00 O ATOM 304 CB ASN A 20 -11.316 2.072 -1.206 1.00 0.00 C ATOM 305 CG ASN A 20 -12.603 2.864 -1.169 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.769 3.838 -1.903 1.00 0.00 O ATOM 307 ND2 ASN A 20 -13.529 2.451 -0.318 1.00 0.00 N ATOM 0 H ASN A 20 -10.137 4.681 0.004 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.709 2.688 0.762 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.911 2.094 -2.218 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.530 1.029 -0.971 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -14.419 2.945 -0.254 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.352 1.639 0.273 1.00 0.00 H new ATOM 314 N GLU A 21 -8.063 1.999 0.584 1.00 0.00 N ATOM 315 CA GLU A 21 -6.889 1.151 0.714 1.00 0.00 C ATOM 316 C GLU A 21 -6.465 1.017 2.162 1.00 0.00 C ATOM 317 O GLU A 21 -6.858 1.813 3.019 1.00 0.00 O ATOM 318 CB GLU A 21 -5.728 1.697 -0.123 1.00 0.00 C ATOM 319 CG GLU A 21 -5.877 1.421 -1.607 1.00 0.00 C ATOM 320 CD GLU A 21 -4.733 1.954 -2.439 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.767 2.498 -1.874 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.798 1.830 -3.679 1.00 0.00 O ATOM 0 H GLU A 21 -8.012 2.877 1.100 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.157 0.162 0.342 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.651 2.773 0.034 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.796 1.256 0.230 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.957 0.345 -1.762 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.809 1.864 -1.959 1.00 0.00 H new ATOM 329 N GLU A 22 -5.671 -0.004 2.427 1.00 0.00 N ATOM 330 CA GLU A 22 -5.138 -0.226 3.759 1.00 0.00 C ATOM 331 C GLU A 22 -3.714 -0.762 3.674 1.00 0.00 C ATOM 332 O GLU A 22 -3.304 -1.305 2.643 1.00 0.00 O ATOM 333 CB GLU A 22 -6.025 -1.205 4.530 1.00 0.00 C ATOM 334 CG GLU A 22 -5.948 -2.633 4.023 1.00 0.00 C ATOM 335 CD GLU A 22 -6.832 -3.570 4.813 1.00 0.00 C ATOM 336 OE1 GLU A 22 -6.499 -3.856 5.980 1.00 0.00 O ATOM 337 OE2 GLU A 22 -7.851 -4.038 4.265 1.00 0.00 O ATOM 0 H GLU A 22 -5.380 -0.695 1.735 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.124 0.725 4.291 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.740 -1.187 5.582 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.059 -0.865 4.474 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.240 -2.660 2.973 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.916 -2.980 4.076 1.00 0.00 H new ATOM 344 N LEU A 23 -2.973 -0.605 4.761 1.00 0.00 N ATOM 345 CA LEU A 23 -1.601 -1.080 4.836 1.00 0.00 C ATOM 346 C LEU A 23 -1.606 -2.576 5.125 1.00 0.00 C ATOM 347 O LEU A 23 -2.116 -3.017 6.156 1.00 0.00 O ATOM 348 CB LEU A 23 -0.854 -0.334 5.944 1.00 0.00 C ATOM 349 CG LEU A 23 0.655 -0.163 5.766 1.00 0.00 C ATOM 350 CD1 LEU A 23 1.201 0.779 6.828 1.00 0.00 C ATOM 351 CD2 LEU A 23 1.352 -1.499 5.849 1.00 0.00 C ATOM 0 H LEU A 23 -3.304 -0.148 5.610 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.096 -0.896 3.888 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.298 0.656 6.045 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.028 -0.859 6.883 1.00 0.00 H new ATOM 0 HG LEU A 23 0.843 0.265 4.781 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.276 0.895 6.693 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.717 1.751 6.736 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.001 0.367 7.817 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.425 -1.358 5.720 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.160 -1.950 6.822 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.975 -2.155 5.064 1.00 0.00 H new ATOM 363 N ILE A 24 -1.044 -3.344 4.215 1.00 0.00 N ATOM 364 CA ILE A 24 -1.067 -4.795 4.316 1.00 0.00 C ATOM 365 C ILE A 24 0.323 -5.341 4.660 1.00 0.00 C ATOM 366 O ILE A 24 0.450 -6.310 5.399 1.00 0.00 O ATOM 367 CB ILE A 24 -1.585 -5.437 3.003 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.428 -5.833 2.093 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.495 -4.462 2.282 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.748 -6.996 1.204 1.00 0.00 C ATOM 0 H ILE A 24 -0.561 -2.988 3.390 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.752 -5.059 5.121 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.142 -6.338 3.258 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.150 -4.978 1.476 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.439 -6.080 2.705 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.857 -4.916 1.360 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.342 -4.214 2.921 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.941 -3.554 2.046 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.117 -7.227 0.582 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.998 -7.863 1.815 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.596 -6.745 0.567 1.00 0.00 H new ATOM 382 N ALA A 25 1.365 -4.699 4.145 1.00 0.00 N ATOM 383 CA ALA A 25 2.729 -5.180 4.331 1.00 0.00 C ATOM 384 C ALA A 25 3.724 -4.049 4.163 1.00 0.00 C ATOM 385 O ALA A 25 3.384 -2.978 3.668 1.00 0.00 O ATOM 386 CB ALA A 25 3.023 -6.307 3.348 1.00 0.00 C ATOM 0 H ALA A 25 1.291 -3.843 3.595 1.00 0.00 H new ATOM 0 HA ALA A 25 2.828 -5.566 5.345 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.044 -6.660 3.494 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.327 -7.129 3.518 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.909 -5.939 2.328 1.00 0.00 H new ATOM 392 N LEU A 26 4.950 -4.295 4.582 1.00 0.00 N ATOM 393 CA LEU A 26 5.996 -3.290 4.541 1.00 0.00 C ATOM 394 C LEU A 26 7.030 -3.632 3.477 1.00 0.00 C ATOM 395 O LEU A 26 7.192 -4.797 3.111 1.00 0.00 O ATOM 396 CB LEU A 26 6.657 -3.190 5.915 1.00 0.00 C ATOM 397 CG LEU A 26 5.809 -2.536 7.011 1.00 0.00 C ATOM 398 CD1 LEU A 26 6.546 -2.568 8.341 1.00 0.00 C ATOM 399 CD2 LEU A 26 5.451 -1.102 6.639 1.00 0.00 C ATOM 0 H LEU A 26 5.249 -5.194 4.959 1.00 0.00 H new ATOM 0 HA LEU A 26 5.554 -2.328 4.283 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.929 -4.194 6.241 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.584 -2.626 5.812 1.00 0.00 H new ATOM 0 HG LEU A 26 4.884 -3.104 7.109 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.931 -2.100 9.109 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.750 -3.602 8.619 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.487 -2.025 8.249 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.849 -0.660 7.433 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.364 -0.521 6.509 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.883 -1.098 5.708 1.00 0.00 H new ATOM 411 N CYS A 27 7.711 -2.613 2.975 1.00 0.00 N ATOM 412 CA CYS A 27 8.722 -2.787 1.939 1.00 0.00 C ATOM 413 C CYS A 27 9.854 -1.775 2.107 1.00 0.00 C ATOM 414 O CYS A 27 9.793 -0.905 2.981 1.00 0.00 O ATOM 415 CB CYS A 27 8.082 -2.640 0.555 1.00 0.00 C ATOM 416 SG CYS A 27 7.068 -4.053 0.069 1.00 0.00 S ATOM 0 H CYS A 27 7.581 -1.646 3.271 1.00 0.00 H new ATOM 0 HA CYS A 27 9.144 -3.788 2.034 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.466 -1.741 0.543 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.869 -2.497 -0.186 1.00 0.00 H new ATOM 0 HG CYS A 27 5.818 -3.794 0.313 1.00 0.00 H new ATOM 422 N GLN A 28 10.882 -1.892 1.274 1.00 0.00 N ATOM 423 CA GLN A 28 12.010 -0.969 1.311 1.00 0.00 C ATOM 424 C GLN A 28 11.600 0.404 0.799 1.00 0.00 C ATOM 425 O GLN A 28 10.488 0.582 0.294 1.00 0.00 O ATOM 426 CB GLN A 28 13.170 -1.489 0.466 1.00 0.00 C ATOM 427 CG GLN A 28 13.680 -2.859 0.884 1.00 0.00 C ATOM 428 CD GLN A 28 14.313 -2.870 2.264 1.00 0.00 C ATOM 429 OE1 GLN A 28 14.938 -1.765 2.648 1.00 0.00 O flip ATOM 430 NE2 GLN A 28 14.258 -3.874 2.973 1.00 0.00 N flip ATOM 0 H GLN A 28 10.957 -2.619 0.563 1.00 0.00 H new ATOM 0 HA GLN A 28 12.331 -0.888 2.349 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.854 -1.534 -0.576 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.992 -0.776 0.520 1.00 0.00 H new ATOM 0 HG2 GLN A 28 12.852 -3.568 0.866 1.00 0.00 H new ATOM 0 HG3 GLN A 28 14.412 -3.205 0.154 1.00 0.00 H new ATOM 0 HE21 GLN A 28 13.768 -4.705 2.643 1.00 0.00 H new ATOM 0 HE22 GLN A 28 14.703 -3.875 3.891 1.00 0.00 H new ATOM 439 N LYS A 29 12.504 1.370 0.945 1.00 0.00 N ATOM 440 CA LYS A 29 12.282 2.744 0.484 1.00 0.00 C ATOM 441 C LYS A 29 11.144 3.411 1.257 1.00 0.00 C ATOM 442 O LYS A 29 10.678 4.488 0.882 1.00 0.00 O ATOM 443 CB LYS A 29 11.964 2.764 -1.012 1.00 0.00 C ATOM 444 CG LYS A 29 13.047 2.166 -1.895 1.00 0.00 C ATOM 445 CD LYS A 29 12.609 2.115 -3.354 1.00 0.00 C ATOM 446 CE LYS A 29 11.360 1.262 -3.544 1.00 0.00 C ATOM 447 NZ LYS A 29 10.952 1.181 -4.972 1.00 0.00 N ATOM 0 H LYS A 29 13.412 1.225 1.386 1.00 0.00 H new ATOM 0 HA LYS A 29 13.200 3.303 0.665 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.034 2.220 -1.180 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.790 3.795 -1.320 1.00 0.00 H new ATOM 0 HG2 LYS A 29 13.958 2.758 -1.807 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.286 1.160 -1.550 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.415 3.127 -3.710 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.419 1.713 -3.962 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.545 0.258 -3.163 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.543 1.680 -2.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.099 0.592 -5.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.750 2.136 -5.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.721 0.758 -5.529 1.00 0.00 H new ATOM 461 N SER A 30 10.712 2.751 2.327 1.00 0.00 N ATOM 462 CA SER A 30 9.592 3.199 3.154 1.00 0.00 C ATOM 463 C SER A 30 8.265 3.028 2.404 1.00 0.00 C ATOM 464 O SER A 30 7.273 3.688 2.712 1.00 0.00 O ATOM 465 CB SER A 30 9.783 4.657 3.610 1.00 0.00 C ATOM 466 OG SER A 30 8.906 4.990 4.680 1.00 0.00 O ATOM 0 H SER A 30 11.133 1.880 2.650 1.00 0.00 H new ATOM 0 HA SER A 30 9.563 2.575 4.047 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.816 4.808 3.925 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.604 5.328 2.770 1.00 0.00 H new ATOM 0 HG SER A 30 8.038 4.557 4.539 1.00 0.00 H new ATOM 472 N LEU A 31 8.254 2.142 1.414 1.00 0.00 N ATOM 473 CA LEU A 31 7.029 1.803 0.704 1.00 0.00 C ATOM 474 C LEU A 31 6.243 0.761 1.492 1.00 0.00 C ATOM 475 O LEU A 31 6.826 -0.089 2.161 1.00 0.00 O ATOM 476 CB LEU A 31 7.354 1.265 -0.697 1.00 0.00 C ATOM 477 CG LEU A 31 7.718 2.311 -1.767 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.472 2.946 -2.344 1.00 0.00 C ATOM 479 CD2 LEU A 31 8.616 3.403 -1.219 1.00 0.00 C ATOM 0 H LEU A 31 9.082 1.645 1.085 1.00 0.00 H new ATOM 0 HA LEU A 31 6.424 2.704 0.600 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.184 0.564 -0.609 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.494 0.698 -1.053 1.00 0.00 H new ATOM 0 HG LEU A 31 8.260 1.778 -2.548 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.754 3.681 -3.098 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.850 2.177 -2.802 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.913 3.438 -1.548 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.845 4.117 -2.010 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.108 3.917 -0.403 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.541 2.962 -0.849 1.00 0.00 H new ATOM 491 N LYS A 32 4.924 0.843 1.430 1.00 0.00 N ATOM 492 CA LYS A 32 4.070 -0.129 2.096 1.00 0.00 C ATOM 493 C LYS A 32 3.115 -0.751 1.094 1.00 0.00 C ATOM 494 O LYS A 32 2.579 -0.059 0.228 1.00 0.00 O ATOM 495 CB LYS A 32 3.252 0.513 3.226 1.00 0.00 C ATOM 496 CG LYS A 32 4.078 1.207 4.297 1.00 0.00 C ATOM 497 CD LYS A 32 4.410 2.637 3.909 1.00 0.00 C ATOM 498 CE LYS A 32 5.162 3.354 5.015 1.00 0.00 C ATOM 499 NZ LYS A 32 5.551 4.729 4.611 1.00 0.00 N ATOM 0 H LYS A 32 4.421 1.573 0.925 1.00 0.00 H new ATOM 0 HA LYS A 32 4.719 -0.892 2.527 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.564 1.238 2.791 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.644 -0.258 3.699 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.530 1.203 5.239 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.001 0.651 4.463 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.011 2.638 2.999 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.490 3.177 3.684 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.539 3.399 5.909 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.054 2.785 5.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.018 5.206 5.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.206 4.682 3.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.702 5.263 4.337 1.00 0.00 H new ATOM 513 N CYS A 33 2.889 -2.046 1.217 1.00 0.00 N ATOM 514 CA CYS A 33 1.973 -2.732 0.338 1.00 0.00 C ATOM 515 C CYS A 33 0.555 -2.350 0.705 1.00 0.00 C ATOM 516 O CYS A 33 0.084 -2.659 1.797 1.00 0.00 O ATOM 517 CB CYS A 33 2.159 -4.239 0.458 1.00 0.00 C ATOM 518 SG CYS A 33 3.821 -4.813 0.050 1.00 0.00 S ATOM 0 H CYS A 33 3.330 -2.640 1.919 1.00 0.00 H new ATOM 0 HA CYS A 33 2.172 -2.442 -0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.921 -4.543 1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.444 -4.736 -0.198 1.00 0.00 H new ATOM 0 HG CYS A 33 4.162 -4.358 -1.119 1.00 0.00 H new ATOM 524 N CYS A 34 -0.106 -1.647 -0.189 1.00 0.00 N ATOM 525 CA CYS A 34 -1.461 -1.209 0.047 1.00 0.00 C ATOM 526 C CYS A 34 -2.404 -1.920 -0.903 1.00 0.00 C ATOM 527 O CYS A 34 -2.151 -1.993 -2.110 1.00 0.00 O ATOM 528 CB CYS A 34 -1.560 0.307 -0.119 1.00 0.00 C ATOM 529 SG CYS A 34 -0.407 1.227 0.929 1.00 0.00 S ATOM 0 H CYS A 34 0.278 -1.366 -1.091 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.747 -1.458 1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.373 0.563 -1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.578 0.624 0.110 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.961 2.339 1.311 1.00 0.00 H new ATOM 535 N ARG A 35 -3.470 -2.474 -0.351 1.00 0.00 N ATOM 536 CA ARG A 35 -4.455 -3.178 -1.155 1.00 0.00 C ATOM 537 C ARG A 35 -5.703 -2.327 -1.297 1.00 0.00 C ATOM 538 O ARG A 35 -6.162 -1.714 -0.325 1.00 0.00 O ATOM 539 CB ARG A 35 -4.791 -4.548 -0.541 1.00 0.00 C ATOM 540 CG ARG A 35 -5.571 -4.481 0.768 1.00 0.00 C ATOM 541 CD ARG A 35 -5.453 -5.776 1.565 1.00 0.00 C ATOM 542 NE ARG A 35 -6.391 -5.823 2.684 1.00 0.00 N ATOM 543 CZ ARG A 35 -6.539 -6.870 3.493 1.00 0.00 C ATOM 544 NH1 ARG A 35 -5.848 -7.982 3.284 1.00 0.00 N ATOM 545 NH2 ARG A 35 -7.382 -6.795 4.513 1.00 0.00 N ATOM 0 H ARG A 35 -3.675 -2.450 0.648 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.036 -3.357 -2.145 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.368 -5.124 -1.264 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.862 -5.092 -0.368 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.202 -3.650 1.369 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.621 -4.279 0.556 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.634 -6.624 0.905 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.435 -5.877 1.942 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.970 -5.001 2.857 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.198 -8.039 2.500 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.966 -8.781 3.908 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.913 -5.939 4.674 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.500 -7.593 5.137 1.00 0.00 H new ATOM 559 N THR A 36 -6.223 -2.263 -2.511 1.00 0.00 N ATOM 560 CA THR A 36 -7.426 -1.502 -2.783 1.00 0.00 C ATOM 561 C THR A 36 -8.648 -2.373 -2.539 1.00 0.00 C ATOM 562 O THR A 36 -8.833 -3.404 -3.187 1.00 0.00 O ATOM 563 CB THR A 36 -7.440 -0.964 -4.226 1.00 0.00 C ATOM 564 OG1 THR A 36 -6.149 -0.434 -4.558 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.491 0.127 -4.386 1.00 0.00 C ATOM 0 H THR A 36 -5.827 -2.732 -3.326 1.00 0.00 H new ATOM 0 HA THR A 36 -7.446 -0.645 -2.109 1.00 0.00 H new ATOM 0 HB THR A 36 -7.685 -1.787 -4.897 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.008 0.408 -4.077 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.483 0.492 -5.413 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.475 -0.279 -4.153 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.268 0.950 -3.707 1.00 0.00 H new ATOM 573 N ILE A 37 -9.457 -1.953 -1.586 1.00 0.00 N ATOM 574 CA ILE A 37 -10.595 -2.721 -1.124 1.00 0.00 C ATOM 575 C ILE A 37 -11.621 -2.949 -2.225 1.00 0.00 C ATOM 576 O ILE A 37 -12.412 -2.066 -2.570 1.00 0.00 O ATOM 577 CB ILE A 37 -11.242 -2.026 0.085 1.00 0.00 C ATOM 578 CG1 ILE A 37 -10.177 -1.795 1.163 1.00 0.00 C ATOM 579 CG2 ILE A 37 -12.403 -2.844 0.631 1.00 0.00 C ATOM 580 CD1 ILE A 37 -9.384 -3.038 1.515 1.00 0.00 C ATOM 0 H ILE A 37 -9.341 -1.060 -1.106 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.230 -3.703 -0.822 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.646 -1.064 -0.231 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.489 -1.021 0.822 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.661 -1.417 2.064 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.841 -2.328 1.485 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -13.158 -2.967 -0.145 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.042 -3.824 0.945 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.650 -2.796 2.284 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -10.060 -3.807 1.888 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.871 -3.406 0.627 1.00 0.00 H new ATOM 592 N GLN A 38 -11.555 -4.139 -2.793 1.00 0.00 N ATOM 593 CA GLN A 38 -12.563 -4.632 -3.714 1.00 0.00 C ATOM 594 C GLN A 38 -13.736 -5.179 -2.892 1.00 0.00 C ATOM 595 O GLN A 38 -13.656 -5.154 -1.662 1.00 0.00 O ATOM 596 CB GLN A 38 -11.935 -5.716 -4.606 1.00 0.00 C ATOM 597 CG GLN A 38 -10.909 -5.173 -5.588 1.00 0.00 C ATOM 598 CD GLN A 38 -10.276 -6.253 -6.445 1.00 0.00 C ATOM 599 OE1 GLN A 38 -10.111 -7.396 -6.013 1.00 0.00 O ATOM 600 NE2 GLN A 38 -9.930 -5.903 -7.673 1.00 0.00 N ATOM 0 H GLN A 38 -10.793 -4.797 -2.627 1.00 0.00 H new ATOM 0 HA GLN A 38 -12.934 -3.839 -4.363 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -11.460 -6.466 -3.973 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -12.725 -6.222 -5.161 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -11.388 -4.438 -6.235 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -10.127 -4.651 -5.036 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -10.083 -4.947 -7.993 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.510 -6.589 -8.300 1.00 0.00 H new ATOM 609 N PRO A 39 -14.849 -5.632 -3.521 1.00 0.00 N ATOM 610 CA PRO A 39 -15.969 -6.260 -2.797 1.00 0.00 C ATOM 611 C PRO A 39 -15.513 -7.161 -1.643 1.00 0.00 C ATOM 612 O PRO A 39 -14.470 -7.806 -1.722 1.00 0.00 O ATOM 613 CB PRO A 39 -16.635 -7.076 -3.896 1.00 0.00 C ATOM 614 CG PRO A 39 -16.479 -6.228 -5.110 1.00 0.00 C ATOM 615 CD PRO A 39 -15.147 -5.532 -4.968 1.00 0.00 C ATOM 0 HA PRO A 39 -16.618 -5.529 -2.315 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -16.155 -8.046 -4.021 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -17.685 -7.266 -3.673 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -16.507 -6.835 -6.015 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -17.290 -5.504 -5.186 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -14.377 -6.015 -5.569 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -15.201 -4.493 -5.294 1.00 0.00 H new ATOM 623 N SER A 40 -16.318 -7.197 -0.581 1.00 0.00 N ATOM 624 CA SER A 40 -15.931 -7.810 0.692 1.00 0.00 C ATOM 625 C SER A 40 -15.502 -9.270 0.545 1.00 0.00 C ATOM 626 O SER A 40 -14.816 -9.805 1.418 1.00 0.00 O ATOM 627 CB SER A 40 -17.083 -7.700 1.696 1.00 0.00 C ATOM 628 OG SER A 40 -16.709 -8.194 2.975 1.00 0.00 O ATOM 0 H SER A 40 -17.258 -6.802 -0.578 1.00 0.00 H new ATOM 0 HA SER A 40 -15.063 -7.261 1.058 1.00 0.00 H new ATOM 0 HB2 SER A 40 -17.392 -6.659 1.783 1.00 0.00 H new ATOM 0 HB3 SER A 40 -17.943 -8.258 1.327 1.00 0.00 H new ATOM 0 HG SER A 40 -17.465 -8.108 3.593 1.00 0.00 H new ATOM 634 N GLY A 41 -15.912 -9.913 -0.535 1.00 0.00 N ATOM 635 CA GLY A 41 -15.488 -11.275 -0.779 1.00 0.00 C ATOM 636 C GLY A 41 -14.079 -11.333 -1.332 1.00 0.00 C ATOM 637 O GLY A 41 -13.817 -10.799 -2.410 1.00 0.00 O ATOM 0 H GLY A 41 -16.529 -9.519 -1.245 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -15.538 -11.844 0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -16.174 -11.749 -1.481 1.00 0.00 H new ATOM 641 N SER A 42 -13.186 -11.990 -0.587 1.00 0.00 N ATOM 642 CA SER A 42 -11.769 -12.116 -0.949 1.00 0.00 C ATOM 643 C SER A 42 -11.023 -10.787 -0.766 1.00 0.00 C ATOM 644 O SER A 42 -11.645 -9.734 -0.617 1.00 0.00 O ATOM 645 CB SER A 42 -11.622 -12.628 -2.387 1.00 0.00 C ATOM 646 OG SER A 42 -12.307 -13.863 -2.554 1.00 0.00 O ATOM 0 H SER A 42 -13.426 -12.453 0.290 1.00 0.00 H new ATOM 0 HA SER A 42 -11.317 -12.844 -0.275 1.00 0.00 H new ATOM 0 HB2 SER A 42 -12.019 -11.889 -3.083 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.566 -12.757 -2.626 1.00 0.00 H new ATOM 0 HG SER A 42 -12.203 -14.172 -3.478 1.00 0.00 H new ATOM 652 N ILE A 43 -9.689 -10.852 -0.767 1.00 0.00 N ATOM 653 CA ILE A 43 -8.826 -9.678 -0.580 1.00 0.00 C ATOM 654 C ILE A 43 -8.921 -9.135 0.847 1.00 0.00 C ATOM 655 O ILE A 43 -8.012 -9.329 1.654 1.00 0.00 O ATOM 656 CB ILE A 43 -9.139 -8.543 -1.590 1.00 0.00 C ATOM 657 CG1 ILE A 43 -8.934 -9.030 -3.028 1.00 0.00 C ATOM 658 CG2 ILE A 43 -8.270 -7.319 -1.315 1.00 0.00 C ATOM 659 CD1 ILE A 43 -7.508 -9.435 -3.337 1.00 0.00 C ATOM 0 H ILE A 43 -9.173 -11.722 -0.898 1.00 0.00 H new ATOM 0 HA ILE A 43 -7.808 -10.022 -0.765 1.00 0.00 H new ATOM 0 HB ILE A 43 -10.184 -8.257 -1.466 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.591 -9.880 -3.211 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -9.235 -8.240 -3.716 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -8.506 -6.536 -2.035 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -8.463 -6.955 -0.306 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.219 -7.591 -1.407 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -7.441 -9.768 -4.373 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -6.847 -8.582 -3.187 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -7.209 -10.247 -2.674 1.00 0.00 H new ATOM 671 N ILE A 44 -10.025 -8.472 1.152 1.00 0.00 N ATOM 672 CA ILE A 44 -10.244 -7.897 2.468 1.00 0.00 C ATOM 673 C ILE A 44 -11.115 -8.837 3.299 1.00 0.00 C ATOM 674 O ILE A 44 -11.955 -9.547 2.744 1.00 0.00 O ATOM 675 CB ILE A 44 -10.894 -6.491 2.360 1.00 0.00 C ATOM 676 CG1 ILE A 44 -11.322 -5.968 3.738 1.00 0.00 C ATOM 677 CG2 ILE A 44 -12.069 -6.509 1.388 1.00 0.00 C ATOM 678 CD1 ILE A 44 -12.005 -4.616 3.703 1.00 0.00 C ATOM 0 H ILE A 44 -10.791 -8.318 0.497 1.00 0.00 H new ATOM 0 HA ILE A 44 -9.281 -7.775 2.964 1.00 0.00 H new ATOM 0 HB ILE A 44 -10.143 -5.805 1.967 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -11.996 -6.692 4.196 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -10.443 -5.902 4.379 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -12.508 -5.513 1.329 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -11.720 -6.810 0.400 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -12.820 -7.216 1.739 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -12.275 -4.319 4.716 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -11.327 -3.877 3.277 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -12.905 -4.679 3.091 1.00 0.00 H new ATOM 690 N ASP A 45 -10.883 -8.857 4.614 1.00 0.00 N ATOM 691 CA ASP A 45 -11.594 -9.745 5.536 1.00 0.00 C ATOM 692 C ASP A 45 -11.183 -11.193 5.304 1.00 0.00 C ATOM 693 O ASP A 45 -11.849 -11.893 4.514 1.00 0.00 O ATOM 694 CB ASP A 45 -13.116 -9.591 5.406 1.00 0.00 C ATOM 695 CG ASP A 45 -13.870 -10.482 6.372 1.00 0.00 C ATOM 696 OD1 ASP A 45 -13.716 -10.297 7.597 1.00 0.00 O ATOM 697 OD2 ASP A 45 -14.637 -11.357 5.918 1.00 0.00 O ATOM 698 OXT ASP A 45 -10.167 -11.620 5.886 1.00 0.00 O ATOM 0 H ASP A 45 -10.196 -8.257 5.070 1.00 0.00 H new ATOM 0 HA ASP A 45 -11.318 -9.459 6.551 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -13.390 -8.551 5.585 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -13.417 -9.829 4.386 1.00 0.00 H new TER 703 ASP A 45