USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=15 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 6 CYS SG : rot -70:sc= -1.02 USER MOD Set 1.2: A 13 CYS SG : rot 4:sc= 1.09 USER MOD Set 1.3: A 27 CYS SG : rot 168:sc= 1.36 USER MOD Set 1.4: A 33 CYS SG : rot 73:sc= -1.88! USER MOD Set 2.1: A 17 CYS SG : rot -83:sc= -0.429! USER MOD Set 2.2: A 34 CYS SG : rot -142:sc= -0.0628! USER MOD Set 3.1: A 15 ASN : amide:sc= 0 X(o=-0.01,f=-0.0078) USER MOD Set 3.2: A 16 ASN : amide:sc= -0.0101 X(o=-0.01,f=0) USER MOD Single : A 1 PHE N :NH3+ -171:sc= -0.0721 (180deg=-0.102) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -164:sc= 1.08 (180deg=0.878) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0756 USER MOD Single : A 14 LYS NZ :NH3+ -152:sc= 1.23 (180deg=0.701) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.468 X(o=-0.47,f=-0.53) USER MOD Single : A 28 GLN : amide:sc= 0.00856 K(o=0.0086,f=-0.66) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -43:sc= 0.967 USER MOD Single : A 32 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0971) USER MOD Single : A 36 THR OG1 : rot -20:sc= 1.06 USER MOD Single : A 38 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.35) 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 10.619 -10.835 -1.894 1.00 0.00 N ATOM 2 CA PHE A 1 9.458 -11.652 -1.475 1.00 0.00 C ATOM 3 C PHE A 1 8.368 -10.784 -0.858 1.00 0.00 C ATOM 4 O PHE A 1 7.202 -11.179 -0.831 1.00 0.00 O ATOM 5 CB PHE A 1 9.886 -12.727 -0.476 1.00 0.00 C ATOM 6 CG PHE A 1 10.825 -13.747 -1.051 1.00 0.00 C ATOM 7 CD1 PHE A 1 10.336 -14.895 -1.654 1.00 0.00 C ATOM 8 CD2 PHE A 1 12.196 -13.560 -0.989 1.00 0.00 C ATOM 9 CE1 PHE A 1 11.197 -15.835 -2.185 1.00 0.00 C ATOM 10 CE2 PHE A 1 13.061 -14.497 -1.518 1.00 0.00 C ATOM 11 CZ PHE A 1 12.562 -15.636 -2.116 1.00 0.00 C ATOM 0 H1 PHE A 1 11.276 -11.423 -2.445 1.00 0.00 H new ATOM 0 H2 PHE A 1 10.291 -10.040 -2.480 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.106 -10.467 -1.052 1.00 0.00 H new ATOM 0 HA PHE A 1 9.056 -12.133 -2.367 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.364 -12.247 0.378 1.00 0.00 H new ATOM 0 HB3 PHE A 1 8.998 -13.235 -0.100 1.00 0.00 H new ATOM 0 HD1 PHE A 1 9.270 -15.056 -1.709 1.00 0.00 H new ATOM 0 HD2 PHE A 1 12.593 -12.671 -0.521 1.00 0.00 H new ATOM 0 HE1 PHE A 1 10.803 -16.725 -2.654 1.00 0.00 H new ATOM 0 HE2 PHE A 1 14.128 -14.339 -1.464 1.00 0.00 H new ATOM 0 HZ PHE A 1 13.237 -16.370 -2.529 1.00 0.00 H new ATOM 21 N PHE A 2 8.743 -9.598 -0.375 1.00 0.00 N ATOM 22 CA PHE A 2 7.781 -8.684 0.237 1.00 0.00 C ATOM 23 C PHE A 2 6.628 -8.385 -0.711 1.00 0.00 C ATOM 24 O PHE A 2 5.460 -8.474 -0.330 1.00 0.00 O ATOM 25 CB PHE A 2 8.453 -7.374 0.659 1.00 0.00 C ATOM 26 CG PHE A 2 9.370 -7.511 1.842 1.00 0.00 C ATOM 27 CD1 PHE A 2 8.853 -7.731 3.109 1.00 0.00 C ATOM 28 CD2 PHE A 2 10.743 -7.415 1.690 1.00 0.00 C ATOM 29 CE1 PHE A 2 9.689 -7.854 4.201 1.00 0.00 C ATOM 30 CE2 PHE A 2 11.584 -7.539 2.780 1.00 0.00 C ATOM 31 CZ PHE A 2 11.056 -7.759 4.038 1.00 0.00 C ATOM 0 H PHE A 2 9.702 -9.250 -0.396 1.00 0.00 H new ATOM 0 HA PHE A 2 7.387 -9.178 1.125 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.021 -6.981 -0.184 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.681 -6.641 0.893 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.784 -7.807 3.244 1.00 0.00 H new ATOM 0 HD2 PHE A 2 11.161 -7.241 0.709 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.273 -8.025 5.183 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.653 -7.464 2.649 1.00 0.00 H new ATOM 0 HZ PHE A 2 11.711 -7.856 4.891 1.00 0.00 H new ATOM 41 N ASP A 3 6.942 -8.057 -1.955 1.00 0.00 N ATOM 42 CA ASP A 3 5.894 -7.726 -2.904 1.00 0.00 C ATOM 43 C ASP A 3 5.462 -8.933 -3.719 1.00 0.00 C ATOM 44 O ASP A 3 4.591 -8.827 -4.581 1.00 0.00 O ATOM 45 CB ASP A 3 6.282 -6.570 -3.818 1.00 0.00 C ATOM 46 CG ASP A 3 7.431 -6.907 -4.742 1.00 0.00 C ATOM 47 OD1 ASP A 3 8.592 -6.875 -4.287 1.00 0.00 O ATOM 48 OD2 ASP A 3 7.182 -7.208 -5.929 1.00 0.00 O ATOM 0 H ASP A 3 7.892 -8.014 -2.324 1.00 0.00 H new ATOM 0 HA ASP A 3 5.041 -7.401 -2.309 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.417 -6.279 -4.414 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.554 -5.708 -3.209 1.00 0.00 H new ATOM 53 N GLU A 4 6.050 -10.081 -3.435 1.00 0.00 N ATOM 54 CA GLU A 4 5.503 -11.333 -3.940 1.00 0.00 C ATOM 55 C GLU A 4 4.232 -11.614 -3.164 1.00 0.00 C ATOM 56 O GLU A 4 3.225 -12.066 -3.711 1.00 0.00 O ATOM 57 CB GLU A 4 6.482 -12.501 -3.788 1.00 0.00 C ATOM 58 CG GLU A 4 7.740 -12.377 -4.633 1.00 0.00 C ATOM 59 CD GLU A 4 7.447 -12.088 -6.090 1.00 0.00 C ATOM 60 OE1 GLU A 4 6.587 -12.776 -6.682 1.00 0.00 O ATOM 61 OE2 GLU A 4 8.090 -11.179 -6.658 1.00 0.00 O ATOM 0 H GLU A 4 6.892 -10.176 -2.867 1.00 0.00 H new ATOM 0 HA GLU A 4 5.307 -11.234 -5.008 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.769 -12.585 -2.740 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.970 -13.426 -4.053 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.366 -11.581 -4.229 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.313 -13.301 -4.560 1.00 0.00 H new ATOM 68 N LYS A 5 4.296 -11.313 -1.873 1.00 0.00 N ATOM 69 CA LYS A 5 3.128 -11.334 -1.016 1.00 0.00 C ATOM 70 C LYS A 5 2.143 -10.269 -1.482 1.00 0.00 C ATOM 71 O LYS A 5 0.947 -10.520 -1.599 1.00 0.00 O ATOM 72 CB LYS A 5 3.548 -11.067 0.431 1.00 0.00 C ATOM 73 CG LYS A 5 2.452 -11.311 1.453 1.00 0.00 C ATOM 74 CD LYS A 5 2.113 -12.787 1.561 1.00 0.00 C ATOM 75 CE LYS A 5 1.093 -13.046 2.655 1.00 0.00 C ATOM 76 NZ LYS A 5 0.842 -14.498 2.849 1.00 0.00 N ATOM 0 H LYS A 5 5.158 -11.049 -1.396 1.00 0.00 H new ATOM 0 HA LYS A 5 2.650 -12.312 -1.069 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.402 -11.700 0.672 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.884 -10.033 0.515 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.770 -10.937 2.426 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.560 -10.751 1.173 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.723 -13.142 0.607 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.020 -13.355 1.766 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.446 -12.611 3.590 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.157 -12.547 2.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.140 -14.631 3.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.481 -14.909 1.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.729 -14.971 3.114 1.00 0.00 H new ATOM 90 N CYS A 6 2.674 -9.086 -1.782 1.00 0.00 N ATOM 91 CA CYS A 6 1.869 -7.968 -2.255 1.00 0.00 C ATOM 92 C CYS A 6 1.083 -8.364 -3.506 1.00 0.00 C ATOM 93 O CYS A 6 -0.108 -8.065 -3.632 1.00 0.00 O ATOM 94 CB CYS A 6 2.784 -6.778 -2.564 1.00 0.00 C ATOM 95 SG CYS A 6 1.924 -5.238 -2.936 1.00 0.00 S ATOM 0 H CYS A 6 3.670 -8.878 -1.704 1.00 0.00 H new ATOM 0 HA CYS A 6 1.158 -7.688 -1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.442 -6.613 -1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.419 -7.037 -3.411 1.00 0.00 H new ATOM 0 HG CYS A 6 1.335 -5.338 -4.090 1.00 0.00 H new ATOM 101 N ASN A 7 1.764 -9.051 -4.418 1.00 0.00 N ATOM 102 CA ASN A 7 1.154 -9.527 -5.653 1.00 0.00 C ATOM 103 C ASN A 7 -0.016 -10.448 -5.357 1.00 0.00 C ATOM 104 O ASN A 7 -1.086 -10.336 -5.961 1.00 0.00 O ATOM 105 CB ASN A 7 2.181 -10.289 -6.486 1.00 0.00 C ATOM 106 CG ASN A 7 1.641 -10.709 -7.840 1.00 0.00 C ATOM 107 OD1 ASN A 7 0.816 -10.016 -8.437 1.00 0.00 O ATOM 108 ND2 ASN A 7 2.089 -11.853 -8.325 1.00 0.00 N ATOM 0 H ASN A 7 2.750 -9.292 -4.322 1.00 0.00 H new ATOM 0 HA ASN A 7 0.797 -8.659 -6.206 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.063 -9.664 -6.629 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.503 -11.174 -5.937 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.751 -12.192 -9.226 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.773 -12.397 -7.799 1.00 0.00 H new ATOM 115 N LYS A 8 0.199 -11.354 -4.418 1.00 0.00 N ATOM 116 CA LYS A 8 -0.810 -12.339 -4.056 1.00 0.00 C ATOM 117 C LYS A 8 -2.049 -11.670 -3.458 1.00 0.00 C ATOM 118 O LYS A 8 -3.166 -12.143 -3.654 1.00 0.00 O ATOM 119 CB LYS A 8 -0.232 -13.363 -3.075 1.00 0.00 C ATOM 120 CG LYS A 8 -1.126 -14.576 -2.863 1.00 0.00 C ATOM 121 CD LYS A 8 -1.397 -15.298 -4.172 1.00 0.00 C ATOM 122 CE LYS A 8 -2.254 -16.536 -3.971 1.00 0.00 C ATOM 123 NZ LYS A 8 -2.547 -17.217 -5.259 1.00 0.00 N ATOM 0 H LYS A 8 1.068 -11.429 -3.889 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.113 -12.857 -4.966 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.739 -13.697 -3.442 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.060 -12.877 -2.115 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.653 -15.260 -2.159 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.069 -14.262 -2.417 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.896 -14.620 -4.864 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.451 -15.583 -4.632 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.743 -17.228 -3.302 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.189 -16.256 -3.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.134 -18.057 -5.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.057 -16.565 -5.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.655 -17.506 -5.709 1.00 0.00 H new ATOM 137 N LEU A 9 -1.852 -10.565 -2.747 1.00 0.00 N ATOM 138 CA LEU A 9 -2.971 -9.824 -2.168 1.00 0.00 C ATOM 139 C LEU A 9 -3.495 -8.767 -3.137 1.00 0.00 C ATOM 140 O LEU A 9 -4.458 -8.060 -2.833 1.00 0.00 O ATOM 141 CB LEU A 9 -2.579 -9.160 -0.843 1.00 0.00 C ATOM 142 CG LEU A 9 -2.514 -10.082 0.383 1.00 0.00 C ATOM 143 CD1 LEU A 9 -3.777 -10.921 0.496 1.00 0.00 C ATOM 144 CD2 LEU A 9 -1.285 -10.969 0.336 1.00 0.00 C ATOM 0 H LEU A 9 -0.934 -10.163 -2.557 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.763 -10.547 -1.973 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.604 -8.690 -0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.292 -8.363 -0.635 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.441 -9.452 1.270 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.708 -11.566 1.372 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.642 -10.265 0.596 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.888 -11.534 -0.398 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.266 -11.611 1.217 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.316 -11.586 -0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.389 -10.349 0.319 1.00 0.00 H new ATOM 156 N LYS A 10 -2.845 -8.670 -4.299 1.00 0.00 N ATOM 157 CA LYS A 10 -3.262 -7.764 -5.375 1.00 0.00 C ATOM 158 C LYS A 10 -3.102 -6.306 -4.961 1.00 0.00 C ATOM 159 O LYS A 10 -3.865 -5.439 -5.391 1.00 0.00 O ATOM 160 CB LYS A 10 -4.715 -8.020 -5.816 1.00 0.00 C ATOM 161 CG LYS A 10 -4.943 -9.351 -6.521 1.00 0.00 C ATOM 162 CD LYS A 10 -5.038 -10.505 -5.541 1.00 0.00 C ATOM 163 CE LYS A 10 -5.229 -11.830 -6.254 1.00 0.00 C ATOM 164 NZ LYS A 10 -5.303 -12.965 -5.301 1.00 0.00 N ATOM 0 H LYS A 10 -2.014 -9.217 -4.522 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.608 -7.968 -6.223 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.360 -7.975 -4.938 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.025 -7.214 -6.481 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.860 -9.298 -7.108 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.127 -9.535 -7.220 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.132 -10.544 -4.936 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.871 -10.335 -4.858 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.142 -11.794 -6.848 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.404 -11.991 -6.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.161 -13.859 -5.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.563 -12.860 -4.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.237 -12.973 -4.843 1.00 0.00 H new ATOM 178 N GLY A 11 -2.103 -6.043 -4.133 1.00 0.00 N ATOM 179 CA GLY A 11 -1.844 -4.690 -3.696 1.00 0.00 C ATOM 180 C GLY A 11 -0.631 -4.105 -4.382 1.00 0.00 C ATOM 181 O GLY A 11 -0.104 -4.694 -5.328 1.00 0.00 O ATOM 0 H GLY A 11 -1.466 -6.745 -3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.715 -4.068 -3.903 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.693 -4.679 -2.617 1.00 0.00 H new ATOM 185 N THR A 12 -0.176 -2.957 -3.911 1.00 0.00 N ATOM 186 CA THR A 12 1.010 -2.323 -4.464 1.00 0.00 C ATOM 187 C THR A 12 1.752 -1.560 -3.369 1.00 0.00 C ATOM 188 O THR A 12 1.139 -1.090 -2.405 1.00 0.00 O ATOM 189 CB THR A 12 0.637 -1.366 -5.615 1.00 0.00 C ATOM 190 OG1 THR A 12 -0.264 -2.023 -6.520 1.00 0.00 O ATOM 191 CG2 THR A 12 1.873 -0.915 -6.380 1.00 0.00 C ATOM 0 H THR A 12 -0.611 -2.443 -3.145 1.00 0.00 H new ATOM 0 HA THR A 12 1.660 -3.101 -4.864 1.00 0.00 H new ATOM 0 HB THR A 12 0.158 -0.488 -5.181 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.500 -1.411 -7.249 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.577 -0.242 -7.185 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.551 -0.395 -5.703 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.377 -1.784 -6.801 1.00 0.00 H new ATOM 199 N CYS A 13 3.064 -1.452 -3.505 1.00 0.00 N ATOM 200 CA CYS A 13 3.876 -0.762 -2.515 1.00 0.00 C ATOM 201 C CYS A 13 3.978 0.712 -2.874 1.00 0.00 C ATOM 202 O CYS A 13 4.622 1.082 -3.857 1.00 0.00 O ATOM 203 CB CYS A 13 5.270 -1.388 -2.429 1.00 0.00 C ATOM 204 SG CYS A 13 5.261 -3.196 -2.415 1.00 0.00 S ATOM 0 H CYS A 13 3.590 -1.833 -4.292 1.00 0.00 H new ATOM 0 HA CYS A 13 3.400 -0.860 -1.539 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.865 -1.044 -3.275 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.763 -1.030 -1.526 1.00 0.00 H new ATOM 0 HG CYS A 13 4.043 -3.625 -2.563 1.00 0.00 H new ATOM 210 N LYS A 14 3.328 1.547 -2.083 1.00 0.00 N ATOM 211 CA LYS A 14 3.270 2.970 -2.364 1.00 0.00 C ATOM 212 C LYS A 14 3.646 3.781 -1.130 1.00 0.00 C ATOM 213 O LYS A 14 3.878 3.213 -0.057 1.00 0.00 O ATOM 214 CB LYS A 14 1.869 3.356 -2.849 1.00 0.00 C ATOM 215 CG LYS A 14 0.763 2.916 -1.903 1.00 0.00 C ATOM 216 CD LYS A 14 -0.607 3.391 -2.360 1.00 0.00 C ATOM 217 CE LYS A 14 -1.006 2.802 -3.704 1.00 0.00 C ATOM 218 NZ LYS A 14 -2.388 3.193 -4.082 1.00 0.00 N ATOM 0 H LYS A 14 2.832 1.263 -1.238 1.00 0.00 H new ATOM 0 HA LYS A 14 3.990 3.195 -3.151 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.821 4.438 -2.975 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.697 2.913 -3.830 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.762 1.829 -1.829 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.966 3.304 -0.905 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.351 3.119 -1.612 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.607 4.479 -2.429 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.309 3.139 -4.471 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.933 1.715 -3.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.801 2.460 -4.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.967 3.295 -3.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.365 4.098 -4.594 1.00 0.00 H new ATOM 232 N ASN A 15 3.718 5.096 -1.293 1.00 0.00 N ATOM 233 CA ASN A 15 4.060 5.996 -0.198 1.00 0.00 C ATOM 234 C ASN A 15 2.927 6.060 0.811 1.00 0.00 C ATOM 235 O ASN A 15 3.070 5.659 1.965 1.00 0.00 O ATOM 236 CB ASN A 15 4.325 7.393 -0.732 1.00 0.00 C ATOM 237 CG ASN A 15 4.872 8.334 0.325 1.00 0.00 C ATOM 238 OD1 ASN A 15 4.116 9.022 1.009 1.00 0.00 O ATOM 239 ND2 ASN A 15 6.187 8.377 0.461 1.00 0.00 N ATOM 0 H ASN A 15 3.543 5.566 -2.181 1.00 0.00 H new ATOM 0 HA ASN A 15 4.957 5.613 0.289 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.033 7.332 -1.559 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.399 7.805 -1.134 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.608 8.997 1.153 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.780 7.790 -0.126 1.00 0.00 H new ATOM 246 N ASN A 16 1.804 6.586 0.357 1.00 0.00 N ATOM 247 CA ASN A 16 0.601 6.682 1.177 1.00 0.00 C ATOM 248 C ASN A 16 -0.567 5.981 0.489 1.00 0.00 C ATOM 249 O ASN A 16 -0.679 6.002 -0.737 1.00 0.00 O ATOM 250 CB ASN A 16 0.258 8.151 1.444 1.00 0.00 C ATOM 251 CG ASN A 16 -0.023 8.931 0.175 1.00 0.00 C ATOM 252 OD1 ASN A 16 -1.173 9.077 -0.237 1.00 0.00 O ATOM 253 ND2 ASN A 16 1.028 9.422 -0.458 1.00 0.00 N ATOM 0 H ASN A 16 1.696 6.959 -0.586 1.00 0.00 H new ATOM 0 HA ASN A 16 0.788 6.189 2.131 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.613 8.203 2.097 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.084 8.621 1.978 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.903 9.946 -1.324 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.964 9.277 -0.080 1.00 0.00 H new ATOM 260 N CYS A 17 -1.425 5.352 1.284 1.00 0.00 N ATOM 261 CA CYS A 17 -2.552 4.592 0.752 1.00 0.00 C ATOM 262 C CYS A 17 -3.610 5.526 0.177 1.00 0.00 C ATOM 263 O CYS A 17 -3.847 6.616 0.704 1.00 0.00 O ATOM 264 CB CYS A 17 -3.167 3.725 1.851 1.00 0.00 C ATOM 265 SG CYS A 17 -1.950 2.953 2.940 1.00 0.00 S ATOM 0 H CYS A 17 -1.362 5.353 2.302 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.184 3.950 -0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.839 4.338 2.451 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.773 2.946 1.389 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.504 1.864 2.389 1.00 0.00 H new ATOM 271 N GLY A 18 -4.239 5.089 -0.900 1.00 0.00 N ATOM 272 CA GLY A 18 -5.243 5.892 -1.561 1.00 0.00 C ATOM 273 C GLY A 18 -6.644 5.562 -1.088 1.00 0.00 C ATOM 274 O GLY A 18 -6.825 5.009 -0.001 1.00 0.00 O ATOM 0 H GLY A 18 -4.069 4.181 -1.333 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.039 6.947 -1.379 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.179 5.736 -2.638 1.00 0.00 H new ATOM 278 N LYS A 19 -7.630 5.908 -1.905 1.00 0.00 N ATOM 279 CA LYS A 19 -9.031 5.698 -1.567 1.00 0.00 C ATOM 280 C LYS A 19 -9.333 4.231 -1.266 1.00 0.00 C ATOM 281 O LYS A 19 -8.942 3.337 -2.019 1.00 0.00 O ATOM 282 CB LYS A 19 -9.933 6.231 -2.690 1.00 0.00 C ATOM 283 CG LYS A 19 -9.514 5.819 -4.099 1.00 0.00 C ATOM 284 CD LYS A 19 -10.153 4.508 -4.536 1.00 0.00 C ATOM 285 CE LYS A 19 -9.732 4.136 -5.946 1.00 0.00 C ATOM 286 NZ LYS A 19 -10.490 2.965 -6.465 1.00 0.00 N ATOM 0 H LYS A 19 -7.482 6.340 -2.817 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.242 6.256 -0.655 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.952 5.885 -2.514 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.952 7.319 -2.636 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.789 6.606 -4.801 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.429 5.722 -4.138 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.867 3.713 -3.847 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.238 4.596 -4.489 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.886 4.989 -6.607 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.665 3.912 -5.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.171 2.745 -7.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.323 2.143 -5.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.506 3.187 -6.478 1.00 0.00 H new ATOM 300 N ASN A 20 -10.022 4.018 -0.139 1.00 0.00 N ATOM 301 CA ASN A 20 -10.408 2.690 0.354 1.00 0.00 C ATOM 302 C ASN A 20 -9.304 1.647 0.174 1.00 0.00 C ATOM 303 O ASN A 20 -9.477 0.638 -0.512 1.00 0.00 O ATOM 304 CB ASN A 20 -11.742 2.207 -0.255 1.00 0.00 C ATOM 305 CG ASN A 20 -11.823 2.307 -1.769 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.275 3.317 -2.310 1.00 0.00 O ATOM 307 ND2 ASN A 20 -11.403 1.263 -2.461 1.00 0.00 N ATOM 0 H ASN A 20 -10.333 4.777 0.467 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.561 2.804 1.427 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.904 1.169 0.036 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -12.555 2.790 0.178 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.447 1.275 -3.480 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.035 0.444 -1.976 1.00 0.00 H new ATOM 314 N GLU A 21 -8.166 1.901 0.801 1.00 0.00 N ATOM 315 CA GLU A 21 -7.078 0.937 0.840 1.00 0.00 C ATOM 316 C GLU A 21 -6.763 0.571 2.285 1.00 0.00 C ATOM 317 O GLU A 21 -7.044 1.347 3.201 1.00 0.00 O ATOM 318 CB GLU A 21 -5.822 1.495 0.159 1.00 0.00 C ATOM 319 CG GLU A 21 -5.972 1.696 -1.341 1.00 0.00 C ATOM 320 CD GLU A 21 -4.647 1.708 -2.068 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.905 2.704 -1.962 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.343 0.713 -2.755 1.00 0.00 O ATOM 0 H GLU A 21 -7.971 2.773 1.293 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.393 0.045 0.298 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.564 2.449 0.619 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.989 0.817 0.343 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.597 0.901 -1.748 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.491 2.636 -1.526 1.00 0.00 H new ATOM 329 N GLU A 22 -6.211 -0.615 2.494 1.00 0.00 N ATOM 330 CA GLU A 22 -5.800 -1.036 3.828 1.00 0.00 C ATOM 331 C GLU A 22 -4.319 -1.389 3.826 1.00 0.00 C ATOM 332 O GLU A 22 -3.755 -1.726 2.778 1.00 0.00 O ATOM 333 CB GLU A 22 -6.627 -2.238 4.307 1.00 0.00 C ATOM 334 CG GLU A 22 -6.331 -3.538 3.573 1.00 0.00 C ATOM 335 CD GLU A 22 -7.070 -4.723 4.164 1.00 0.00 C ATOM 336 OE1 GLU A 22 -8.221 -4.975 3.759 1.00 0.00 O ATOM 337 OE2 GLU A 22 -6.503 -5.406 5.045 1.00 0.00 O ATOM 0 H GLU A 22 -6.037 -1.302 1.760 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.974 -0.209 4.517 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.446 -2.387 5.372 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.685 -2.004 4.193 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.606 -3.429 2.524 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.259 -3.732 3.603 1.00 0.00 H new ATOM 344 N LEU A 23 -3.683 -1.294 4.988 1.00 0.00 N ATOM 345 CA LEU A 23 -2.289 -1.680 5.110 1.00 0.00 C ATOM 346 C LEU A 23 -2.197 -3.125 5.517 1.00 0.00 C ATOM 347 O LEU A 23 -2.933 -3.600 6.385 1.00 0.00 O ATOM 348 CB LEU A 23 -1.543 -0.810 6.111 1.00 0.00 C ATOM 349 CG LEU A 23 -0.159 -0.339 5.659 1.00 0.00 C ATOM 350 CD1 LEU A 23 0.809 -1.499 5.512 1.00 0.00 C ATOM 351 CD2 LEU A 23 -0.282 0.419 4.353 1.00 0.00 C ATOM 0 H LEU A 23 -4.109 -0.955 5.851 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.818 -1.538 4.137 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.153 0.066 6.333 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.434 -1.367 7.042 1.00 0.00 H new ATOM 0 HG LEU A 23 0.243 0.322 6.426 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.780 -1.124 5.190 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.916 -2.007 6.470 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.427 -2.200 4.770 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.704 0.754 4.032 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.709 -0.234 3.592 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.931 1.284 4.494 1.00 0.00 H new ATOM 363 N ILE A 24 -1.284 -3.810 4.879 1.00 0.00 N ATOM 364 CA ILE A 24 -1.204 -5.257 4.992 1.00 0.00 C ATOM 365 C ILE A 24 0.227 -5.710 5.298 1.00 0.00 C ATOM 366 O ILE A 24 0.438 -6.724 5.957 1.00 0.00 O ATOM 367 CB ILE A 24 -1.734 -5.933 3.696 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.613 -6.192 2.694 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.789 -5.055 3.049 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.342 -7.658 2.461 1.00 0.00 C ATOM 0 H ILE A 24 -0.579 -3.394 4.271 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.834 -5.567 5.825 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.167 -6.892 3.980 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.869 -5.722 1.744 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.300 -5.714 3.050 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.156 -5.535 2.142 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.617 -4.910 3.743 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.353 -4.088 2.797 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.466 -7.768 1.738 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.055 -8.129 3.401 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.242 -8.138 2.075 1.00 0.00 H new ATOM 382 N ALA A 25 1.207 -4.952 4.827 1.00 0.00 N ATOM 383 CA ALA A 25 2.607 -5.303 5.030 1.00 0.00 C ATOM 384 C ALA A 25 3.495 -4.098 4.807 1.00 0.00 C ATOM 385 O ALA A 25 3.128 -3.165 4.097 1.00 0.00 O ATOM 386 CB ALA A 25 3.014 -6.439 4.103 1.00 0.00 C ATOM 0 H ALA A 25 1.059 -4.090 4.302 1.00 0.00 H new ATOM 0 HA ALA A 25 2.729 -5.637 6.060 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.062 -6.687 4.269 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.397 -7.314 4.308 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.874 -6.131 3.067 1.00 0.00 H new ATOM 392 N LEU A 26 4.656 -4.126 5.420 1.00 0.00 N ATOM 393 CA LEU A 26 5.599 -3.032 5.323 1.00 0.00 C ATOM 394 C LEU A 26 6.783 -3.436 4.451 1.00 0.00 C ATOM 395 O LEU A 26 7.341 -4.521 4.612 1.00 0.00 O ATOM 396 CB LEU A 26 6.056 -2.632 6.722 1.00 0.00 C ATOM 397 CG LEU A 26 4.980 -1.985 7.603 1.00 0.00 C ATOM 398 CD1 LEU A 26 5.543 -1.663 8.976 1.00 0.00 C ATOM 399 CD2 LEU A 26 4.420 -0.725 6.955 1.00 0.00 C ATOM 0 H LEU A 26 4.974 -4.904 5.998 1.00 0.00 H new ATOM 0 HA LEU A 26 5.118 -2.173 4.856 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.433 -3.519 7.231 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.892 -1.938 6.629 1.00 0.00 H new ATOM 0 HG LEU A 26 4.164 -2.699 7.714 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.767 -1.204 9.589 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.887 -2.581 9.453 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.380 -0.972 8.873 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.660 -0.290 7.603 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.224 -0.005 6.805 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.975 -0.978 5.993 1.00 0.00 H new ATOM 411 N CYS A 27 7.153 -2.560 3.534 1.00 0.00 N ATOM 412 CA CYS A 27 8.182 -2.861 2.550 1.00 0.00 C ATOM 413 C CYS A 27 9.413 -1.983 2.768 1.00 0.00 C ATOM 414 O CYS A 27 9.445 -1.147 3.677 1.00 0.00 O ATOM 415 CB CYS A 27 7.609 -2.643 1.145 1.00 0.00 C ATOM 416 SG CYS A 27 6.230 -3.740 0.738 1.00 0.00 S ATOM 0 H CYS A 27 6.753 -1.626 3.449 1.00 0.00 H new ATOM 0 HA CYS A 27 8.492 -3.900 2.660 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.277 -1.609 1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.403 -2.787 0.413 1.00 0.00 H new ATOM 0 HG CYS A 27 5.649 -3.323 -0.348 1.00 0.00 H new ATOM 422 N GLN A 28 10.432 -2.198 1.951 1.00 0.00 N ATOM 423 CA GLN A 28 11.624 -1.368 1.967 1.00 0.00 C ATOM 424 C GLN A 28 11.464 -0.215 0.989 1.00 0.00 C ATOM 425 O GLN A 28 10.452 -0.130 0.292 1.00 0.00 O ATOM 426 CB GLN A 28 12.872 -2.178 1.617 1.00 0.00 C ATOM 427 CG GLN A 28 13.133 -3.335 2.568 1.00 0.00 C ATOM 428 CD GLN A 28 14.382 -4.115 2.213 1.00 0.00 C ATOM 429 OE1 GLN A 28 15.327 -3.576 1.636 1.00 0.00 O ATOM 430 NE2 GLN A 28 14.402 -5.387 2.572 1.00 0.00 N ATOM 0 H GLN A 28 10.456 -2.949 1.262 1.00 0.00 H new ATOM 0 HA GLN A 28 11.749 -0.976 2.976 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.770 -2.567 0.604 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.737 -1.515 1.618 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.226 -2.951 3.584 1.00 0.00 H new ATOM 0 HG3 GLN A 28 12.275 -4.007 2.559 1.00 0.00 H new ATOM 0 HE21 GLN A 28 13.598 -5.795 3.048 1.00 0.00 H new ATOM 0 HE22 GLN A 28 15.222 -5.960 2.373 1.00 0.00 H new ATOM 439 N LYS A 29 12.445 0.686 0.981 1.00 0.00 N ATOM 440 CA LYS A 29 12.461 1.830 0.060 1.00 0.00 C ATOM 441 C LYS A 29 11.383 2.843 0.422 1.00 0.00 C ATOM 442 O LYS A 29 10.906 3.589 -0.432 1.00 0.00 O ATOM 443 CB LYS A 29 12.257 1.366 -1.377 1.00 0.00 C ATOM 444 CG LYS A 29 13.328 0.406 -1.869 1.00 0.00 C ATOM 445 CD LYS A 29 12.975 -0.190 -3.222 1.00 0.00 C ATOM 446 CE LYS A 29 11.712 -1.036 -3.152 1.00 0.00 C ATOM 447 NZ LYS A 29 11.410 -1.688 -4.452 1.00 0.00 N ATOM 0 H LYS A 29 13.249 0.648 1.608 1.00 0.00 H new ATOM 0 HA LYS A 29 13.436 2.308 0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.284 0.882 -1.458 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.235 2.238 -2.031 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.281 0.930 -1.941 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.459 -0.396 -1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.836 0.611 -3.948 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.804 -0.802 -3.577 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.828 -1.798 -2.382 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.871 -0.409 -2.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.543 -2.255 -4.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.274 -0.960 -5.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.201 -2.306 -4.722 1.00 0.00 H new ATOM 461 N SER A 30 10.999 2.834 1.688 1.00 0.00 N ATOM 462 CA SER A 30 9.979 3.742 2.218 1.00 0.00 C ATOM 463 C SER A 30 8.604 3.398 1.643 1.00 0.00 C ATOM 464 O SER A 30 7.688 4.222 1.634 1.00 0.00 O ATOM 465 CB SER A 30 10.344 5.208 1.930 1.00 0.00 C ATOM 466 OG SER A 30 9.382 6.100 2.471 1.00 0.00 O ATOM 0 H SER A 30 11.384 2.196 2.385 1.00 0.00 H new ATOM 0 HA SER A 30 9.938 3.615 3.300 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.324 5.429 2.352 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.418 5.361 0.853 1.00 0.00 H new ATOM 0 HG SER A 30 8.481 5.758 2.292 1.00 0.00 H new ATOM 472 N LEU A 31 8.466 2.171 1.172 1.00 0.00 N ATOM 473 CA LEU A 31 7.210 1.700 0.614 1.00 0.00 C ATOM 474 C LEU A 31 6.541 0.731 1.571 1.00 0.00 C ATOM 475 O LEU A 31 7.202 0.130 2.412 1.00 0.00 O ATOM 476 CB LEU A 31 7.454 1.012 -0.734 1.00 0.00 C ATOM 477 CG LEU A 31 7.968 1.924 -1.847 1.00 0.00 C ATOM 478 CD1 LEU A 31 8.248 1.121 -3.106 1.00 0.00 C ATOM 479 CD2 LEU A 31 6.962 3.025 -2.134 1.00 0.00 C ATOM 0 H LEU A 31 9.214 1.478 1.165 1.00 0.00 H new ATOM 0 HA LEU A 31 6.555 2.558 0.462 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.172 0.205 -0.587 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.522 0.553 -1.064 1.00 0.00 H new ATOM 0 HG LEU A 31 8.900 2.382 -1.516 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.613 1.786 -3.888 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.001 0.363 -2.894 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.330 0.637 -3.441 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.342 3.667 -2.929 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.016 2.582 -2.446 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.805 3.618 -1.233 1.00 0.00 H new ATOM 491 N LYS A 32 5.229 0.610 1.479 1.00 0.00 N ATOM 492 CA LYS A 32 4.526 -0.440 2.189 1.00 0.00 C ATOM 493 C LYS A 32 3.351 -0.943 1.363 1.00 0.00 C ATOM 494 O LYS A 32 2.824 -0.217 0.511 1.00 0.00 O ATOM 495 CB LYS A 32 4.073 0.045 3.566 1.00 0.00 C ATOM 496 CG LYS A 32 2.849 0.939 3.590 1.00 0.00 C ATOM 497 CD LYS A 32 3.134 2.339 3.074 1.00 0.00 C ATOM 498 CE LYS A 32 1.933 3.258 3.257 1.00 0.00 C ATOM 499 NZ LYS A 32 1.691 3.595 4.686 1.00 0.00 N ATOM 0 H LYS A 32 4.633 1.223 0.923 1.00 0.00 H new ATOM 0 HA LYS A 32 5.210 -1.274 2.344 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.873 -0.827 4.188 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.900 0.583 4.029 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.062 0.487 2.986 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.471 1.002 4.610 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.994 2.754 3.600 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.399 2.291 2.018 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.092 4.176 2.692 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.045 2.779 2.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.990 4.361 4.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.332 2.756 5.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.582 3.904 5.125 1.00 0.00 H new ATOM 513 N CYS A 33 2.951 -2.182 1.612 1.00 0.00 N ATOM 514 CA CYS A 33 1.942 -2.834 0.800 1.00 0.00 C ATOM 515 C CYS A 33 0.559 -2.304 1.128 1.00 0.00 C ATOM 516 O CYS A 33 0.011 -2.565 2.207 1.00 0.00 O ATOM 517 CB CYS A 33 1.979 -4.347 1.002 1.00 0.00 C ATOM 518 SG CYS A 33 0.876 -5.257 -0.102 1.00 0.00 S ATOM 0 H CYS A 33 3.314 -2.755 2.374 1.00 0.00 H new ATOM 0 HA CYS A 33 2.162 -2.613 -0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.000 -4.699 0.852 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.712 -4.573 2.034 1.00 0.00 H new ATOM 0 HG CYS A 33 1.363 -5.247 -1.307 1.00 0.00 H new ATOM 524 N CYS A 34 0.013 -1.547 0.196 1.00 0.00 N ATOM 525 CA CYS A 34 -1.334 -1.040 0.307 1.00 0.00 C ATOM 526 C CYS A 34 -2.198 -1.727 -0.734 1.00 0.00 C ATOM 527 O CYS A 34 -1.840 -1.767 -1.914 1.00 0.00 O ATOM 528 CB CYS A 34 -1.345 0.472 0.090 1.00 0.00 C ATOM 529 SG CYS A 34 -0.080 1.351 1.037 1.00 0.00 S ATOM 0 H CYS A 34 0.494 -1.268 -0.659 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.726 -1.245 1.303 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.202 0.679 -0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.326 0.862 0.361 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.565 2.478 1.467 1.00 0.00 H new ATOM 535 N ARG A 35 -3.306 -2.297 -0.307 1.00 0.00 N ATOM 536 CA ARG A 35 -4.184 -2.992 -1.228 1.00 0.00 C ATOM 537 C ARG A 35 -5.584 -2.401 -1.179 1.00 0.00 C ATOM 538 O ARG A 35 -6.175 -2.241 -0.108 1.00 0.00 O ATOM 539 CB ARG A 35 -4.185 -4.499 -0.939 1.00 0.00 C ATOM 540 CG ARG A 35 -4.673 -4.885 0.437 1.00 0.00 C ATOM 541 CD ARG A 35 -4.453 -6.370 0.682 1.00 0.00 C ATOM 542 NE ARG A 35 -5.369 -7.203 -0.092 1.00 0.00 N ATOM 543 CZ ARG A 35 -6.257 -8.034 0.448 1.00 0.00 C ATOM 544 NH1 ARG A 35 -6.411 -8.094 1.764 1.00 0.00 N ATOM 545 NH2 ARG A 35 -7.001 -8.803 -0.332 1.00 0.00 N ATOM 0 H ARG A 35 -3.619 -2.294 0.664 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.809 -2.857 -2.243 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.809 -4.996 -1.682 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.172 -4.879 -1.069 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.145 -4.303 1.193 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.732 -4.647 0.534 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.426 -6.630 0.426 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.581 -6.583 1.743 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.326 -7.144 -1.109 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.846 -7.500 2.371 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.094 -8.734 2.169 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.893 -8.758 -1.345 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.682 -9.441 0.080 1.00 0.00 H new ATOM 559 N THR A 36 -6.081 -2.041 -2.349 1.00 0.00 N ATOM 560 CA THR A 36 -7.375 -1.410 -2.482 1.00 0.00 C ATOM 561 C THR A 36 -8.500 -2.402 -2.232 1.00 0.00 C ATOM 562 O THR A 36 -8.469 -3.534 -2.719 1.00 0.00 O ATOM 563 CB THR A 36 -7.528 -0.809 -3.890 1.00 0.00 C ATOM 564 OG1 THR A 36 -6.280 -0.234 -4.311 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.611 0.261 -3.913 1.00 0.00 C ATOM 0 H THR A 36 -5.594 -2.180 -3.234 1.00 0.00 H new ATOM 0 HA THR A 36 -7.438 -0.619 -1.735 1.00 0.00 H new ATOM 0 HB THR A 36 -7.816 -1.609 -4.572 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.720 -0.057 -3.526 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.698 0.669 -4.920 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.563 -0.179 -3.616 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.348 1.060 -3.219 1.00 0.00 H new ATOM 573 N ILE A 37 -9.473 -1.970 -1.445 1.00 0.00 N ATOM 574 CA ILE A 37 -10.669 -2.749 -1.185 1.00 0.00 C ATOM 575 C ILE A 37 -11.350 -3.110 -2.497 1.00 0.00 C ATOM 576 O ILE A 37 -11.662 -2.233 -3.307 1.00 0.00 O ATOM 577 CB ILE A 37 -11.609 -1.951 -0.278 1.00 0.00 C ATOM 578 CG1 ILE A 37 -10.848 -1.608 1.005 1.00 0.00 C ATOM 579 CG2 ILE A 37 -12.887 -2.731 0.016 1.00 0.00 C ATOM 580 CD1 ILE A 37 -10.777 -2.730 2.013 1.00 0.00 C ATOM 0 H ILE A 37 -9.454 -1.068 -0.969 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.401 -3.676 -0.678 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.920 -1.033 -0.776 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.833 -1.310 0.741 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.322 -0.746 1.474 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -13.534 -2.138 0.662 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -13.405 -2.946 -0.919 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.635 -3.667 0.514 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -10.220 -2.397 2.889 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -11.786 -3.016 2.311 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.274 -3.588 1.567 1.00 0.00 H new ATOM 592 N GLN A 38 -11.536 -4.408 -2.707 1.00 0.00 N ATOM 593 CA GLN A 38 -12.040 -4.930 -3.971 1.00 0.00 C ATOM 594 C GLN A 38 -13.412 -4.357 -4.314 1.00 0.00 C ATOM 595 O GLN A 38 -14.145 -3.925 -3.425 1.00 0.00 O ATOM 596 CB GLN A 38 -12.097 -6.460 -3.924 1.00 0.00 C ATOM 597 CG GLN A 38 -10.726 -7.118 -3.857 1.00 0.00 C ATOM 598 CD GLN A 38 -9.847 -6.741 -5.033 1.00 0.00 C ATOM 599 OE1 GLN A 38 -9.090 -5.771 -4.977 1.00 0.00 O ATOM 600 NE2 GLN A 38 -9.949 -7.499 -6.110 1.00 0.00 N ATOM 0 H GLN A 38 -11.342 -5.126 -2.008 1.00 0.00 H new ATOM 0 HA GLN A 38 -11.351 -4.621 -4.757 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -12.681 -6.767 -3.057 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -12.623 -6.823 -4.807 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -10.232 -6.828 -2.930 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -10.847 -8.201 -3.829 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -10.588 -8.294 -6.116 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.388 -7.290 -6.936 1.00 0.00 H new ATOM 609 N PRO A 39 -13.762 -4.341 -5.613 1.00 0.00 N ATOM 610 CA PRO A 39 -15.037 -3.793 -6.107 1.00 0.00 C ATOM 611 C PRO A 39 -16.275 -4.474 -5.512 1.00 0.00 C ATOM 612 O PRO A 39 -16.170 -5.269 -4.575 1.00 0.00 O ATOM 613 CB PRO A 39 -14.976 -4.034 -7.619 1.00 0.00 C ATOM 614 CG PRO A 39 -13.529 -4.192 -7.926 1.00 0.00 C ATOM 615 CD PRO A 39 -12.927 -4.844 -6.719 1.00 0.00 C ATOM 0 HA PRO A 39 -15.142 -2.746 -5.824 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -15.538 -4.924 -7.900 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -15.407 -3.198 -8.170 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -13.382 -4.804 -8.816 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -13.063 -3.227 -8.123 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -12.963 -5.931 -6.789 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.880 -4.567 -6.592 1.00 0.00 H new ATOM 623 N SER A 40 -17.442 -4.140 -6.061 1.00 0.00 N ATOM 624 CA SER A 40 -18.730 -4.615 -5.551 1.00 0.00 C ATOM 625 C SER A 40 -18.736 -6.110 -5.226 1.00 0.00 C ATOM 626 O SER A 40 -19.293 -6.524 -4.207 1.00 0.00 O ATOM 627 CB SER A 40 -19.831 -4.301 -6.563 1.00 0.00 C ATOM 628 OG SER A 40 -19.881 -2.910 -6.837 1.00 0.00 O ATOM 0 H SER A 40 -17.522 -3.530 -6.875 1.00 0.00 H new ATOM 0 HA SER A 40 -18.912 -4.090 -4.614 1.00 0.00 H new ATOM 0 HB2 SER A 40 -19.651 -4.852 -7.486 1.00 0.00 H new ATOM 0 HB3 SER A 40 -20.794 -4.635 -6.175 1.00 0.00 H new ATOM 0 HG SER A 40 -20.591 -2.730 -7.488 1.00 0.00 H new ATOM 634 N GLY A 41 -18.110 -6.905 -6.076 1.00 0.00 N ATOM 635 CA GLY A 41 -18.098 -8.340 -5.876 1.00 0.00 C ATOM 636 C GLY A 41 -17.297 -8.750 -4.657 1.00 0.00 C ATOM 637 O GLY A 41 -16.080 -8.541 -4.605 1.00 0.00 O ATOM 0 H GLY A 41 -17.608 -6.583 -6.904 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -19.122 -8.697 -5.770 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -17.681 -8.823 -6.760 1.00 0.00 H new ATOM 641 N SER A 42 -17.989 -9.354 -3.694 1.00 0.00 N ATOM 642 CA SER A 42 -17.392 -9.807 -2.444 1.00 0.00 C ATOM 643 C SER A 42 -16.668 -8.679 -1.708 1.00 0.00 C ATOM 644 O SER A 42 -16.830 -7.499 -2.027 1.00 0.00 O ATOM 645 CB SER A 42 -16.434 -10.968 -2.706 1.00 0.00 C ATOM 646 OG SER A 42 -17.100 -12.034 -3.361 1.00 0.00 O ATOM 0 H SER A 42 -18.989 -9.544 -3.762 1.00 0.00 H new ATOM 0 HA SER A 42 -18.204 -10.146 -1.800 1.00 0.00 H new ATOM 0 HB2 SER A 42 -15.599 -10.625 -3.317 1.00 0.00 H new ATOM 0 HB3 SER A 42 -16.016 -11.320 -1.763 1.00 0.00 H new ATOM 0 HG SER A 42 -16.468 -12.766 -3.521 1.00 0.00 H new ATOM 652 N ILE A 43 -15.898 -9.051 -0.701 1.00 0.00 N ATOM 653 CA ILE A 43 -15.076 -8.105 0.030 1.00 0.00 C ATOM 654 C ILE A 43 -13.666 -8.056 -0.547 1.00 0.00 C ATOM 655 O ILE A 43 -13.416 -8.578 -1.636 1.00 0.00 O ATOM 656 CB ILE A 43 -14.992 -8.480 1.519 1.00 0.00 C ATOM 657 CG1 ILE A 43 -14.835 -9.995 1.665 1.00 0.00 C ATOM 658 CG2 ILE A 43 -16.227 -7.990 2.262 1.00 0.00 C ATOM 659 CD1 ILE A 43 -14.282 -10.423 3.006 1.00 0.00 C ATOM 0 H ILE A 43 -15.825 -10.013 -0.369 1.00 0.00 H new ATOM 0 HA ILE A 43 -15.544 -7.126 -0.067 1.00 0.00 H new ATOM 0 HB ILE A 43 -14.120 -7.995 1.958 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -15.805 -10.468 1.515 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -14.177 -10.361 0.877 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -16.151 -8.264 3.314 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -16.299 -6.906 2.173 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -17.117 -8.449 1.831 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -14.199 -11.509 3.035 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -13.297 -9.980 3.152 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -14.951 -10.089 3.799 1.00 0.00 H new ATOM 671 N ILE A 44 -12.750 -7.430 0.172 1.00 0.00 N ATOM 672 CA ILE A 44 -11.360 -7.396 -0.251 1.00 0.00 C ATOM 673 C ILE A 44 -10.645 -8.679 0.173 1.00 0.00 C ATOM 674 O ILE A 44 -9.802 -9.202 -0.558 1.00 0.00 O ATOM 675 CB ILE A 44 -10.625 -6.164 0.327 1.00 0.00 C ATOM 676 CG1 ILE A 44 -9.207 -6.057 -0.247 1.00 0.00 C ATOM 677 CG2 ILE A 44 -10.589 -6.228 1.845 1.00 0.00 C ATOM 678 CD1 ILE A 44 -8.370 -4.952 0.369 1.00 0.00 C ATOM 0 H ILE A 44 -12.942 -6.941 1.046 1.00 0.00 H new ATOM 0 HA ILE A 44 -11.344 -7.320 -1.338 1.00 0.00 H new ATOM 0 HB ILE A 44 -11.175 -5.270 0.035 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -8.696 -7.009 -0.103 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -9.274 -5.891 -1.322 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -10.068 -5.353 2.234 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -11.608 -6.246 2.233 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -10.066 -7.131 2.159 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -7.382 -4.944 -0.092 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -8.856 -3.991 0.202 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -8.269 -5.126 1.440 1.00 0.00 H new ATOM 690 N ASP A 45 -11.040 -9.195 1.336 1.00 0.00 N ATOM 691 CA ASP A 45 -10.394 -10.349 1.966 1.00 0.00 C ATOM 692 C ASP A 45 -8.921 -10.056 2.226 1.00 0.00 C ATOM 693 O ASP A 45 -8.623 -9.347 3.206 1.00 0.00 O ATOM 694 CB ASP A 45 -10.545 -11.614 1.112 1.00 0.00 C ATOM 695 CG ASP A 45 -10.009 -12.847 1.814 1.00 0.00 C ATOM 696 OD1 ASP A 45 -10.562 -13.217 2.871 1.00 0.00 O ATOM 697 OD2 ASP A 45 -9.048 -13.467 1.305 1.00 0.00 O ATOM 698 OXT ASP A 45 -8.062 -10.514 1.445 1.00 0.00 O ATOM 0 H ASP A 45 -11.823 -8.822 1.873 1.00 0.00 H new ATOM 0 HA ASP A 45 -10.892 -10.530 2.918 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -11.597 -11.764 0.871 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -10.018 -11.478 0.168 1.00 0.00 H new TER 703 ASP A 45