USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 357 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 22 MET CE :methyl 179:sc= 0 (180deg=-0.0036) USER MOD Set 1.2: A 24 LYS NZ :NH3+ -123:sc= 0.28 (180deg=0.527) USER MOD Set 1.3: A 30 SER OG : rot 180:sc= 0.264 USER MOD Single : A 2 HIS : no HD1:sc= -0.361 X(o=-0.36,f=-0.019) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -174:sc=-0.00387 (180deg=-0.0691) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0156 USER MOD Single : A 16 ASN : amide:sc= 0.193 K(o=0.19,f=-0.39) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.0416 X(o=0.042,f=-0.19) USER MOD Single : A 32 TYR OH : rot 36:sc= 0.332 USER MOD Single : A 35 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0167) USER MOD Single : A 37 GLN : amide:sc= 0.508 K(o=0.51,f=-0.34) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0728 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0452 USER MOD Single : A 48 ASN : amide:sc= 0.0164 K(o=0.016,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -11.188 -11.147 -10.184 1.00 0.00 N ATOM 15 CA HIS A 2 -10.252 -11.965 -9.429 1.00 0.00 C ATOM 16 C HIS A 2 -9.008 -11.132 -9.118 1.00 0.00 C ATOM 17 O HIS A 2 -8.423 -10.553 -10.029 1.00 0.00 O ATOM 18 CB HIS A 2 -9.902 -13.215 -10.247 1.00 0.00 C ATOM 19 CG HIS A 2 -9.057 -14.216 -9.497 1.00 0.00 C ATOM 20 ND1 HIS A 2 -9.439 -15.539 -9.329 1.00 0.00 N ATOM 21 CD2 HIS A 2 -7.843 -14.111 -8.861 1.00 0.00 C ATOM 22 CE1 HIS A 2 -8.470 -16.149 -8.626 1.00 0.00 C ATOM 23 NE2 HIS A 2 -7.466 -15.330 -8.309 1.00 0.00 N ATOM 0 HA HIS A 2 -10.694 -12.290 -8.487 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -10.825 -13.699 -10.566 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -9.373 -12.911 -11.150 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -7.260 -13.204 -8.799 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -8.501 -17.192 -8.347 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -6.619 -15.547 -7.784 1.00 0.00 H new ATOM 31 N LEU A 3 -8.606 -11.078 -7.842 1.00 0.00 N ATOM 32 CA LEU A 3 -7.462 -10.302 -7.378 1.00 0.00 C ATOM 33 C LEU A 3 -6.210 -11.173 -7.451 1.00 0.00 C ATOM 34 O LEU A 3 -5.920 -11.917 -6.515 1.00 0.00 O ATOM 35 CB LEU A 3 -7.692 -9.820 -5.938 1.00 0.00 C ATOM 36 CG LEU A 3 -8.677 -8.650 -5.784 1.00 0.00 C ATOM 37 CD1 LEU A 3 -8.074 -7.348 -6.317 1.00 0.00 C ATOM 38 CD2 LEU A 3 -10.036 -8.905 -6.441 1.00 0.00 C ATOM 0 H LEU A 3 -9.079 -11.584 -7.093 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.335 -9.425 -8.013 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.056 -10.659 -5.346 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.732 -9.523 -5.515 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.856 -8.556 -4.713 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.793 -6.538 -6.195 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.166 -7.114 -5.762 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.834 -7.464 -7.374 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.680 -8.038 -6.293 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.898 -9.076 -7.509 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.499 -9.783 -5.990 1.00 0.00 H new ATOM 50 N VAL A 4 -5.475 -11.077 -8.565 1.00 0.00 N ATOM 51 CA VAL A 4 -4.252 -11.840 -8.789 1.00 0.00 C ATOM 52 C VAL A 4 -3.063 -10.957 -8.427 1.00 0.00 C ATOM 53 O VAL A 4 -3.026 -9.792 -8.814 1.00 0.00 O ATOM 54 CB VAL A 4 -4.191 -12.381 -10.230 1.00 0.00 C ATOM 55 CG1 VAL A 4 -4.172 -11.287 -11.306 1.00 0.00 C ATOM 56 CG2 VAL A 4 -2.964 -13.281 -10.421 1.00 0.00 C ATOM 0 H VAL A 4 -5.719 -10.461 -9.340 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.230 -12.722 -8.149 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.112 -12.950 -10.361 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.129 -11.748 -12.293 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.076 -10.683 -11.227 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.298 -10.652 -11.164 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.941 -13.652 -11.446 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.058 -12.708 -10.222 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.020 -14.123 -9.731 1.00 0.00 H new ATOM 66 N LYS A 5 -2.104 -11.501 -7.669 1.00 0.00 N ATOM 67 CA LYS A 5 -0.975 -10.734 -7.172 1.00 0.00 C ATOM 68 C LYS A 5 -0.114 -10.241 -8.337 1.00 0.00 C ATOM 69 O LYS A 5 0.142 -10.985 -9.283 1.00 0.00 O ATOM 70 CB LYS A 5 -0.178 -11.569 -6.164 1.00 0.00 C ATOM 71 CG LYS A 5 0.710 -10.657 -5.313 1.00 0.00 C ATOM 72 CD LYS A 5 1.431 -11.455 -4.225 1.00 0.00 C ATOM 73 CE LYS A 5 2.210 -10.491 -3.329 1.00 0.00 C ATOM 74 NZ LYS A 5 2.924 -11.208 -2.260 1.00 0.00 N ATOM 0 H LYS A 5 -2.096 -12.482 -7.388 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.335 -9.849 -6.647 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.860 -12.128 -5.523 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.436 -12.300 -6.690 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.442 -10.159 -5.949 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.103 -9.877 -4.855 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.710 -12.019 -3.633 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.109 -12.179 -4.677 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.924 -9.929 -3.931 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.524 -9.767 -2.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.442 -10.526 -1.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.240 -11.725 -1.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.595 -11.881 -2.682 1.00 0.00 H new ATOM 88 N CYS A 6 0.310 -8.975 -8.268 1.00 0.00 N ATOM 89 CA CYS A 6 1.062 -8.315 -9.325 1.00 0.00 C ATOM 90 C CYS A 6 2.410 -9.002 -9.547 1.00 0.00 C ATOM 91 O CYS A 6 3.074 -9.387 -8.585 1.00 0.00 O ATOM 92 CB CYS A 6 1.271 -6.844 -8.955 1.00 0.00 C ATOM 93 SG CYS A 6 -0.252 -5.912 -8.671 1.00 0.00 S ATOM 0 H CYS A 6 0.135 -8.376 -7.461 1.00 0.00 H new ATOM 0 HA CYS A 6 0.496 -8.380 -10.254 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.885 -6.793 -8.056 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.834 -6.359 -9.753 1.00 0.00 H new ATOM 98 N ALA A 7 2.814 -9.146 -10.817 1.00 0.00 N ATOM 99 CA ALA A 7 4.122 -9.681 -11.182 1.00 0.00 C ATOM 100 C ALA A 7 5.214 -8.723 -10.703 1.00 0.00 C ATOM 101 O ALA A 7 4.925 -7.570 -10.411 1.00 0.00 O ATOM 102 CB ALA A 7 4.191 -9.867 -12.700 1.00 0.00 C ATOM 0 H ALA A 7 2.237 -8.892 -11.619 1.00 0.00 H new ATOM 0 HA ALA A 7 4.274 -10.650 -10.706 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.168 -10.267 -12.974 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.413 -10.561 -13.017 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.042 -8.906 -13.192 1.00 0.00 H new ATOM 108 N GLU A 8 6.467 -9.180 -10.614 1.00 0.00 N ATOM 109 CA GLU A 8 7.570 -8.391 -10.071 1.00 0.00 C ATOM 110 C GLU A 8 7.801 -7.052 -10.781 1.00 0.00 C ATOM 111 O GLU A 8 8.238 -6.091 -10.152 1.00 0.00 O ATOM 112 CB GLU A 8 8.849 -9.225 -10.018 1.00 0.00 C ATOM 113 CG GLU A 8 9.346 -9.666 -11.402 1.00 0.00 C ATOM 114 CD GLU A 8 10.594 -10.534 -11.283 1.00 0.00 C ATOM 115 OE1 GLU A 8 11.697 -9.945 -11.259 1.00 0.00 O ATOM 116 OE2 GLU A 8 10.424 -11.770 -11.214 1.00 0.00 O ATOM 0 H GLU A 8 6.743 -10.113 -10.919 1.00 0.00 H new ATOM 0 HA GLU A 8 7.275 -8.122 -9.057 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.631 -8.647 -9.526 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.673 -10.109 -9.405 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.560 -10.221 -11.915 1.00 0.00 H new ATOM 0 HG3 GLU A 8 9.566 -8.789 -12.010 1.00 0.00 H new ATOM 123 N LYS A 9 7.508 -6.978 -12.083 1.00 0.00 N ATOM 124 CA LYS A 9 7.580 -5.738 -12.845 1.00 0.00 C ATOM 125 C LYS A 9 6.561 -4.716 -12.321 1.00 0.00 C ATOM 126 O LYS A 9 6.801 -3.512 -12.383 1.00 0.00 O ATOM 127 CB LYS A 9 7.314 -6.044 -14.324 1.00 0.00 C ATOM 128 CG LYS A 9 8.390 -6.968 -14.911 1.00 0.00 C ATOM 129 CD LYS A 9 8.168 -7.253 -16.403 1.00 0.00 C ATOM 130 CE LYS A 9 6.847 -7.972 -16.713 1.00 0.00 C ATOM 131 NZ LYS A 9 6.706 -9.231 -15.962 1.00 0.00 N ATOM 0 H LYS A 9 7.213 -7.783 -12.636 1.00 0.00 H new ATOM 0 HA LYS A 9 8.575 -5.306 -12.733 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.335 -6.511 -14.429 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.285 -5.113 -14.890 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.371 -6.512 -14.773 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.396 -7.909 -14.361 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.194 -6.310 -16.950 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.995 -7.859 -16.773 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.012 -7.313 -16.473 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.792 -8.181 -17.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.850 -9.730 -16.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.539 -9.831 -16.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.630 -9.022 -14.946 1.00 0.00 H new ATOM 145 N GLU A 10 5.428 -5.213 -11.813 1.00 0.00 N ATOM 146 CA GLU A 10 4.279 -4.449 -11.358 1.00 0.00 C ATOM 147 C GLU A 10 4.165 -4.374 -9.832 1.00 0.00 C ATOM 148 O GLU A 10 3.425 -3.524 -9.348 1.00 0.00 O ATOM 149 CB GLU A 10 3.018 -5.119 -11.904 1.00 0.00 C ATOM 150 CG GLU A 10 2.932 -5.088 -13.436 1.00 0.00 C ATOM 151 CD GLU A 10 1.768 -5.933 -13.951 1.00 0.00 C ATOM 152 OE1 GLU A 10 1.670 -7.100 -13.511 1.00 0.00 O ATOM 153 OE2 GLU A 10 1.000 -5.405 -14.784 1.00 0.00 O ATOM 0 H GLU A 10 5.288 -6.218 -11.706 1.00 0.00 H new ATOM 0 HA GLU A 10 4.400 -3.428 -11.721 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.989 -6.155 -11.566 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.141 -4.623 -11.487 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.812 -4.059 -13.774 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.866 -5.456 -13.861 1.00 0.00 H new ATOM 160 N LYS A 11 4.850 -5.232 -9.057 1.00 0.00 N ATOM 161 CA LYS A 11 4.705 -5.224 -7.601 1.00 0.00 C ATOM 162 C LYS A 11 5.155 -3.888 -6.999 1.00 0.00 C ATOM 163 O LYS A 11 4.729 -3.521 -5.907 1.00 0.00 O ATOM 164 CB LYS A 11 5.422 -6.427 -6.963 1.00 0.00 C ATOM 165 CG LYS A 11 6.943 -6.256 -6.873 1.00 0.00 C ATOM 166 CD LYS A 11 7.589 -7.492 -6.239 1.00 0.00 C ATOM 167 CE LYS A 11 9.115 -7.376 -6.302 1.00 0.00 C ATOM 168 NZ LYS A 11 9.766 -8.564 -5.728 1.00 0.00 N ATOM 0 H LYS A 11 5.501 -5.931 -9.414 1.00 0.00 H new ATOM 0 HA LYS A 11 3.645 -5.328 -7.369 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.023 -6.588 -5.962 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.199 -7.322 -7.543 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.356 -6.094 -7.869 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.180 -5.372 -6.282 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.266 -7.590 -5.203 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.263 -8.391 -6.761 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.430 -7.251 -7.338 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.437 -6.486 -5.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.799 -8.456 -5.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.483 -8.668 -4.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.477 -9.410 -6.260 1.00 0.00 H new ATOM 182 N THR A 12 6.008 -3.163 -7.732 1.00 0.00 N ATOM 183 CA THR A 12 6.526 -1.858 -7.360 1.00 0.00 C ATOM 184 C THR A 12 5.451 -0.772 -7.439 1.00 0.00 C ATOM 185 O THR A 12 5.620 0.283 -6.831 1.00 0.00 O ATOM 186 CB THR A 12 7.688 -1.501 -8.288 1.00 0.00 C ATOM 187 OG1 THR A 12 7.273 -1.617 -9.635 1.00 0.00 O ATOM 188 CG2 THR A 12 8.899 -2.409 -8.049 1.00 0.00 C ATOM 0 H THR A 12 6.364 -3.488 -8.631 1.00 0.00 H new ATOM 0 HA THR A 12 6.865 -1.909 -6.325 1.00 0.00 H new ATOM 0 HB THR A 12 7.985 -0.474 -8.074 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.018 -1.386 -10.228 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.705 -2.126 -8.726 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.236 -2.302 -7.018 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.618 -3.446 -8.233 1.00 0.00 H new ATOM 196 N PHE A 13 4.357 -1.026 -8.173 1.00 0.00 N ATOM 197 CA PHE A 13 3.222 -0.124 -8.325 1.00 0.00 C ATOM 198 C PHE A 13 2.711 0.389 -6.974 1.00 0.00 C ATOM 199 O PHE A 13 2.171 1.489 -6.911 1.00 0.00 O ATOM 200 CB PHE A 13 2.109 -0.842 -9.098 1.00 0.00 C ATOM 201 CG PHE A 13 0.904 0.025 -9.391 1.00 0.00 C ATOM 202 CD1 PHE A 13 0.934 0.924 -10.472 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.239 -0.055 -8.577 1.00 0.00 C ATOM 204 CE1 PHE A 13 -0.153 1.787 -10.696 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.311 0.829 -8.781 1.00 0.00 C ATOM 206 CZ PHE A 13 -1.268 1.751 -9.840 1.00 0.00 C ATOM 0 H PHE A 13 4.241 -1.897 -8.692 1.00 0.00 H new ATOM 0 HA PHE A 13 3.549 0.752 -8.886 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.515 -1.212 -10.040 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.787 -1.712 -8.526 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.791 0.951 -11.129 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.293 -0.797 -7.794 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.132 2.478 -11.526 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.168 0.800 -8.124 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.091 2.432 -9.997 1.00 0.00 H new ATOM 216 N CYS A 14 2.892 -0.392 -5.902 1.00 0.00 N ATOM 217 CA CYS A 14 2.561 0.001 -4.540 1.00 0.00 C ATOM 218 C CYS A 14 3.752 -0.355 -3.663 1.00 0.00 C ATOM 219 O CYS A 14 4.104 -1.525 -3.524 1.00 0.00 O ATOM 220 CB CYS A 14 1.255 -0.653 -4.093 1.00 0.00 C ATOM 221 SG CYS A 14 -0.196 0.071 -4.900 1.00 0.00 S ATOM 0 H CYS A 14 3.281 -1.333 -5.966 1.00 0.00 H new ATOM 0 HA CYS A 14 2.382 1.074 -4.463 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.294 -1.720 -4.312 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.154 -0.553 -3.012 1.00 0.00 H new ATOM 226 N VAL A 15 4.374 0.680 -3.092 1.00 0.00 N ATOM 227 CA VAL A 15 5.599 0.578 -2.318 1.00 0.00 C ATOM 228 C VAL A 15 5.315 0.364 -0.826 1.00 0.00 C ATOM 229 O VAL A 15 4.172 0.135 -0.432 1.00 0.00 O ATOM 230 CB VAL A 15 6.465 1.819 -2.607 1.00 0.00 C ATOM 231 CG1 VAL A 15 6.799 1.932 -4.100 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.803 3.122 -2.151 1.00 0.00 C ATOM 0 H VAL A 15 4.024 1.636 -3.161 1.00 0.00 H new ATOM 0 HA VAL A 15 6.159 -0.306 -2.621 1.00 0.00 H new ATOM 0 HB VAL A 15 7.380 1.679 -2.032 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.411 2.818 -4.270 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.348 1.046 -4.418 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.876 2.013 -4.674 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.458 3.962 -2.380 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.854 3.249 -2.672 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.625 3.083 -1.076 1.00 0.00 H new ATOM 242 N ASN A 16 6.374 0.425 -0.006 1.00 0.00 N ATOM 243 CA ASN A 16 6.342 0.224 1.440 1.00 0.00 C ATOM 244 C ASN A 16 5.653 -1.093 1.805 1.00 0.00 C ATOM 245 O ASN A 16 4.805 -1.137 2.694 1.00 0.00 O ATOM 246 CB ASN A 16 5.717 1.438 2.143 1.00 0.00 C ATOM 247 CG ASN A 16 6.526 2.714 1.909 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.717 2.760 2.206 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.884 3.758 1.384 1.00 0.00 N ATOM 0 H ASN A 16 7.313 0.624 -0.352 1.00 0.00 H new ATOM 0 HA ASN A 16 7.367 0.141 1.801 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.699 1.582 1.781 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.650 1.242 3.213 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.383 4.632 1.217 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.894 3.683 1.150 1.00 0.00 H new ATOM 256 N GLY A 17 6.028 -2.168 1.102 1.00 0.00 N ATOM 257 CA GLY A 17 5.468 -3.496 1.294 1.00 0.00 C ATOM 258 C GLY A 17 4.004 -3.597 0.863 1.00 0.00 C ATOM 259 O GLY A 17 3.316 -4.522 1.291 1.00 0.00 O ATOM 0 H GLY A 17 6.741 -2.131 0.374 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.058 -4.218 0.729 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.551 -3.770 2.346 1.00 0.00 H new ATOM 263 N GLY A 18 3.515 -2.663 0.034 1.00 0.00 N ATOM 264 CA GLY A 18 2.130 -2.657 -0.402 1.00 0.00 C ATOM 265 C GLY A 18 1.824 -3.892 -1.245 1.00 0.00 C ATOM 266 O GLY A 18 2.444 -4.091 -2.289 1.00 0.00 O ATOM 0 H GLY A 18 4.073 -1.899 -0.346 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.471 -2.630 0.466 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.930 -1.756 -0.982 1.00 0.00 H new ATOM 270 N GLU A 19 0.878 -4.725 -0.788 1.00 0.00 N ATOM 271 CA GLU A 19 0.568 -5.990 -1.437 1.00 0.00 C ATOM 272 C GLU A 19 -0.325 -5.719 -2.646 1.00 0.00 C ATOM 273 O GLU A 19 -1.543 -5.635 -2.522 1.00 0.00 O ATOM 274 CB GLU A 19 -0.079 -6.957 -0.437 1.00 0.00 C ATOM 275 CG GLU A 19 0.856 -7.248 0.745 1.00 0.00 C ATOM 276 CD GLU A 19 0.194 -8.156 1.778 1.00 0.00 C ATOM 277 OE1 GLU A 19 -0.253 -9.251 1.373 1.00 0.00 O ATOM 278 OE2 GLU A 19 0.148 -7.739 2.956 1.00 0.00 O ATOM 0 H GLU A 19 0.313 -4.534 0.039 1.00 0.00 H new ATOM 0 HA GLU A 19 1.481 -6.469 -1.789 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.012 -6.531 -0.068 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.331 -7.890 -0.942 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.769 -7.718 0.380 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.147 -6.310 1.218 1.00 0.00 H new ATOM 285 N CYS A 20 0.306 -5.563 -3.812 1.00 0.00 N ATOM 286 CA CYS A 20 -0.326 -5.206 -5.072 1.00 0.00 C ATOM 287 C CYS A 20 -1.068 -6.399 -5.674 1.00 0.00 C ATOM 288 O CYS A 20 -0.496 -7.483 -5.785 1.00 0.00 O ATOM 289 CB CYS A 20 0.785 -4.720 -6.017 1.00 0.00 C ATOM 290 SG CYS A 20 0.365 -4.208 -7.709 1.00 0.00 S ATOM 0 H CYS A 20 1.314 -5.689 -3.901 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.067 -4.423 -4.915 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.278 -3.876 -5.534 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.522 -5.519 -6.092 1.00 0.00 H new ATOM 295 N PHE A 21 -2.331 -6.188 -6.072 1.00 0.00 N ATOM 296 CA PHE A 21 -3.148 -7.162 -6.783 1.00 0.00 C ATOM 297 C PHE A 21 -3.774 -6.471 -7.993 1.00 0.00 C ATOM 298 O PHE A 21 -3.781 -5.243 -8.081 1.00 0.00 O ATOM 299 CB PHE A 21 -4.237 -7.777 -5.900 1.00 0.00 C ATOM 300 CG PHE A 21 -3.732 -8.478 -4.660 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.529 -7.744 -3.480 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.469 -9.860 -4.680 1.00 0.00 C ATOM 303 CE1 PHE A 21 -3.021 -8.379 -2.335 1.00 0.00 C ATOM 304 CE2 PHE A 21 -2.964 -10.497 -3.533 1.00 0.00 C ATOM 305 CZ PHE A 21 -2.738 -9.755 -2.360 1.00 0.00 C ATOM 0 H PHE A 21 -2.819 -5.309 -5.900 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.506 -7.986 -7.095 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.927 -6.989 -5.598 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.807 -8.490 -6.496 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.764 -6.690 -3.453 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.655 -10.432 -5.577 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.848 -7.809 -1.434 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.750 -11.555 -3.553 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.347 -10.242 -1.479 1.00 0.00 H new ATOM 315 N MET A 22 -4.294 -7.279 -8.921 1.00 0.00 N ATOM 316 CA MET A 22 -4.839 -6.840 -10.194 1.00 0.00 C ATOM 317 C MET A 22 -6.263 -7.376 -10.302 1.00 0.00 C ATOM 318 O MET A 22 -6.458 -8.588 -10.253 1.00 0.00 O ATOM 319 CB MET A 22 -3.981 -7.379 -11.349 1.00 0.00 C ATOM 320 CG MET A 22 -2.478 -7.128 -11.175 1.00 0.00 C ATOM 321 SD MET A 22 -1.424 -7.933 -12.409 1.00 0.00 S ATOM 322 CE MET A 22 -1.797 -6.937 -13.869 1.00 0.00 C ATOM 0 H MET A 22 -4.346 -8.290 -8.796 1.00 0.00 H new ATOM 0 HA MET A 22 -4.839 -5.752 -10.252 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.152 -8.451 -11.446 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.311 -6.918 -12.280 1.00 0.00 H new ATOM 0 HG2 MET A 22 -2.297 -6.054 -11.209 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.179 -7.470 -10.184 1.00 0.00 H new ATOM 0 HE1 MET A 22 -1.210 -7.297 -14.714 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.858 -7.018 -14.103 1.00 0.00 H new ATOM 0 HE3 MET A 22 -1.547 -5.894 -13.672 1.00 0.00 H new ATOM 332 N VAL A 23 -7.246 -6.482 -10.446 1.00 0.00 N ATOM 333 CA VAL A 23 -8.644 -6.837 -10.635 1.00 0.00 C ATOM 334 C VAL A 23 -8.803 -7.378 -12.056 1.00 0.00 C ATOM 335 O VAL A 23 -8.761 -6.608 -13.015 1.00 0.00 O ATOM 336 CB VAL A 23 -9.543 -5.608 -10.398 1.00 0.00 C ATOM 337 CG1 VAL A 23 -11.023 -5.969 -10.589 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.361 -5.045 -8.983 1.00 0.00 C ATOM 0 H VAL A 23 -7.083 -5.475 -10.433 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.948 -7.600 -9.918 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.246 -4.854 -11.128 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.638 -5.086 -10.417 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.182 -6.329 -11.606 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.302 -6.749 -9.881 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.010 -4.179 -8.850 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.621 -5.810 -8.251 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.323 -4.746 -8.841 1.00 0.00 H new ATOM 348 N LYS A 24 -8.979 -8.697 -12.184 1.00 0.00 N ATOM 349 CA LYS A 24 -9.176 -9.369 -13.459 1.00 0.00 C ATOM 350 C LYS A 24 -10.650 -9.709 -13.611 1.00 0.00 C ATOM 351 O LYS A 24 -11.125 -10.736 -13.126 1.00 0.00 O ATOM 352 CB LYS A 24 -8.271 -10.600 -13.568 1.00 0.00 C ATOM 353 CG LYS A 24 -6.801 -10.176 -13.653 1.00 0.00 C ATOM 354 CD LYS A 24 -6.404 -9.617 -15.026 1.00 0.00 C ATOM 355 CE LYS A 24 -4.941 -9.171 -14.999 1.00 0.00 C ATOM 356 NZ LYS A 24 -4.543 -8.567 -16.281 1.00 0.00 N ATOM 0 H LYS A 24 -8.988 -9.333 -11.387 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.893 -8.711 -14.280 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.420 -11.247 -12.703 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.540 -11.180 -14.450 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.604 -9.421 -12.891 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.170 -11.034 -13.422 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.548 -10.377 -15.794 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.046 -8.775 -15.286 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.793 -8.451 -14.194 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.301 -10.027 -14.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.727 -9.082 -16.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.337 -8.620 -16.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.284 -7.571 -16.130 1.00 0.00 H new ATOM 370 N ASP A 25 -11.349 -8.807 -14.301 1.00 0.00 N ATOM 371 CA ASP A 25 -12.747 -8.919 -14.689 1.00 0.00 C ATOM 372 C ASP A 25 -12.836 -8.771 -16.207 1.00 0.00 C ATOM 373 O ASP A 25 -11.949 -8.174 -16.817 1.00 0.00 O ATOM 374 CB ASP A 25 -13.557 -7.816 -13.994 1.00 0.00 C ATOM 375 CG ASP A 25 -15.059 -8.052 -14.123 1.00 0.00 C ATOM 376 OD1 ASP A 25 -15.581 -8.833 -13.299 1.00 0.00 O ATOM 377 OD2 ASP A 25 -15.655 -7.452 -15.044 1.00 0.00 O ATOM 0 H ASP A 25 -10.929 -7.934 -14.619 1.00 0.00 H new ATOM 0 HA ASP A 25 -13.153 -9.886 -14.392 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -13.285 -7.774 -12.939 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -13.302 -6.849 -14.428 1.00 0.00 H new ATOM 382 N LEU A 26 -13.910 -9.290 -16.816 1.00 0.00 N ATOM 383 CA LEU A 26 -14.180 -9.131 -18.242 1.00 0.00 C ATOM 384 C LEU A 26 -14.793 -7.744 -18.482 1.00 0.00 C ATOM 385 O LEU A 26 -15.900 -7.613 -19.002 1.00 0.00 O ATOM 386 CB LEU A 26 -15.079 -10.290 -18.709 1.00 0.00 C ATOM 387 CG LEU A 26 -15.251 -10.405 -20.236 1.00 0.00 C ATOM 388 CD1 LEU A 26 -13.932 -10.741 -20.946 1.00 0.00 C ATOM 389 CD2 LEU A 26 -16.272 -11.507 -20.538 1.00 0.00 C ATOM 0 H LEU A 26 -14.618 -9.835 -16.325 1.00 0.00 H new ATOM 0 HA LEU A 26 -13.266 -9.179 -18.834 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.665 -11.226 -18.334 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -16.063 -10.172 -18.255 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.592 -9.438 -20.607 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.105 -10.811 -22.020 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -13.201 -9.957 -20.747 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.552 -11.693 -20.576 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -16.402 -11.597 -21.616 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -15.915 -12.455 -20.135 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -17.227 -11.254 -20.078 1.00 0.00 H new ATOM 401 N SER A 27 -14.062 -6.702 -18.069 1.00 0.00 N ATOM 402 CA SER A 27 -14.428 -5.304 -18.216 1.00 0.00 C ATOM 403 C SER A 27 -13.156 -4.462 -18.311 1.00 0.00 C ATOM 404 O SER A 27 -12.972 -3.713 -19.269 1.00 0.00 O ATOM 405 CB SER A 27 -15.313 -4.872 -17.040 1.00 0.00 C ATOM 406 OG SER A 27 -15.685 -3.517 -17.177 1.00 0.00 O ATOM 0 H SER A 27 -13.162 -6.824 -17.604 1.00 0.00 H new ATOM 0 HA SER A 27 -15.003 -5.157 -19.130 1.00 0.00 H new ATOM 0 HB2 SER A 27 -16.204 -5.498 -16.998 1.00 0.00 H new ATOM 0 HB3 SER A 27 -14.778 -5.016 -16.101 1.00 0.00 H new ATOM 0 HG SER A 27 -16.251 -3.255 -16.421 1.00 0.00 H new ATOM 412 N ASN A 28 -12.292 -4.598 -17.298 1.00 0.00 N ATOM 413 CA ASN A 28 -11.069 -3.826 -17.119 1.00 0.00 C ATOM 414 C ASN A 28 -9.831 -4.687 -17.410 1.00 0.00 C ATOM 415 O ASN A 28 -9.850 -5.885 -17.133 1.00 0.00 O ATOM 416 CB ASN A 28 -11.024 -3.253 -15.693 1.00 0.00 C ATOM 417 CG ASN A 28 -11.501 -4.217 -14.602 1.00 0.00 C ATOM 418 OD1 ASN A 28 -12.370 -3.870 -13.807 1.00 0.00 O ATOM 419 ND2 ASN A 28 -10.953 -5.431 -14.554 1.00 0.00 N ATOM 0 H ASN A 28 -12.437 -5.279 -16.553 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.065 -2.998 -17.828 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.001 -2.950 -15.470 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.638 -2.353 -15.658 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.254 -6.099 -13.844 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.233 -5.692 -15.227 1.00 0.00 H new ATOM 426 N PRO A 29 -8.750 -4.101 -17.954 1.00 0.00 N ATOM 427 CA PRO A 29 -7.532 -4.827 -18.274 1.00 0.00 C ATOM 428 C PRO A 29 -6.743 -5.190 -17.010 1.00 0.00 C ATOM 429 O PRO A 29 -6.585 -6.373 -16.715 1.00 0.00 O ATOM 430 CB PRO A 29 -6.747 -3.918 -19.225 1.00 0.00 C ATOM 431 CG PRO A 29 -7.228 -2.506 -18.888 1.00 0.00 C ATOM 432 CD PRO A 29 -8.664 -2.719 -18.404 1.00 0.00 C ATOM 0 HA PRO A 29 -7.744 -5.785 -18.748 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -5.672 -4.018 -19.073 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -6.946 -4.167 -20.267 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -6.610 -2.045 -18.117 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -7.192 -1.852 -19.759 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.906 -2.032 -17.593 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -9.376 -2.528 -19.207 1.00 0.00 H new ATOM 440 N SER A 30 -6.246 -4.184 -16.276 1.00 0.00 N ATOM 441 CA SER A 30 -5.386 -4.371 -15.114 1.00 0.00 C ATOM 442 C SER A 30 -5.573 -3.234 -14.106 1.00 0.00 C ATOM 443 O SER A 30 -4.604 -2.571 -13.737 1.00 0.00 O ATOM 444 CB SER A 30 -3.918 -4.451 -15.562 1.00 0.00 C ATOM 445 OG SER A 30 -3.699 -5.559 -16.410 1.00 0.00 O ATOM 0 H SER A 30 -6.438 -3.204 -16.482 1.00 0.00 H new ATOM 0 HA SER A 30 -5.663 -5.304 -14.624 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.644 -3.533 -16.082 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.272 -4.527 -14.687 1.00 0.00 H new ATOM 0 HG SER A 30 -2.757 -5.583 -16.680 1.00 0.00 H new ATOM 451 N ARG A 31 -6.811 -3.001 -13.651 1.00 0.00 N ATOM 452 CA ARG A 31 -7.062 -2.020 -12.603 1.00 0.00 C ATOM 453 C ARG A 31 -6.449 -2.574 -11.319 1.00 0.00 C ATOM 454 O ARG A 31 -6.742 -3.703 -10.936 1.00 0.00 O ATOM 455 CB ARG A 31 -8.562 -1.755 -12.432 1.00 0.00 C ATOM 456 CG ARG A 31 -9.070 -0.789 -13.509 1.00 0.00 C ATOM 457 CD ARG A 31 -10.574 -0.531 -13.354 1.00 0.00 C ATOM 458 NE ARG A 31 -10.899 0.085 -12.061 1.00 0.00 N ATOM 459 CZ ARG A 31 -10.724 1.380 -11.746 1.00 0.00 C ATOM 460 NH1 ARG A 31 -10.221 2.247 -12.635 1.00 0.00 N ATOM 461 NH2 ARG A 31 -11.059 1.810 -10.522 1.00 0.00 N ATOM 0 H ARG A 31 -7.645 -3.478 -13.993 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.612 -1.061 -12.862 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.111 -2.695 -12.492 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.752 -1.337 -11.443 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.527 0.154 -13.442 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.869 -1.203 -14.497 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.915 0.119 -14.160 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.115 -1.472 -13.453 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.291 -0.522 -11.341 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.964 1.928 -13.569 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.095 3.226 -12.378 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.443 1.157 -9.839 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.930 2.791 -10.273 1.00 0.00 H new ATOM 475 N TYR A 32 -5.599 -1.784 -10.659 1.00 0.00 N ATOM 476 CA TYR A 32 -4.859 -2.233 -9.493 1.00 0.00 C ATOM 477 C TYR A 32 -5.640 -1.996 -8.204 1.00 0.00 C ATOM 478 O TYR A 32 -6.377 -1.020 -8.078 1.00 0.00 O ATOM 479 CB TYR A 32 -3.514 -1.510 -9.445 1.00 0.00 C ATOM 480 CG TYR A 32 -2.576 -1.882 -10.576 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.889 -3.108 -10.535 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.387 -1.012 -11.665 1.00 0.00 C ATOM 483 CE1 TYR A 32 -0.973 -3.439 -11.547 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.460 -1.335 -12.670 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.743 -2.543 -12.604 1.00 0.00 C ATOM 486 OH TYR A 32 0.174 -2.847 -13.565 1.00 0.00 O ATOM 0 H TYR A 32 -5.409 -0.817 -10.923 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.697 -3.308 -9.577 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.690 -0.435 -9.471 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.027 -1.731 -8.495 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.066 -3.797 -9.723 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.955 -0.095 -11.729 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.446 -4.381 -11.512 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.298 -0.655 -13.494 1.00 0.00 H new ATOM 0 HH TYR A 32 0.156 -3.811 -13.741 1.00 0.00 H new ATOM 496 N LEU A 33 -5.450 -2.914 -7.251 1.00 0.00 N ATOM 497 CA LEU A 33 -5.997 -2.865 -5.905 1.00 0.00 C ATOM 498 C LEU A 33 -4.877 -3.339 -4.987 1.00 0.00 C ATOM 499 O LEU A 33 -4.454 -4.490 -5.080 1.00 0.00 O ATOM 500 CB LEU A 33 -7.245 -3.758 -5.837 1.00 0.00 C ATOM 501 CG LEU A 33 -7.991 -3.804 -4.489 1.00 0.00 C ATOM 502 CD1 LEU A 33 -7.273 -4.615 -3.401 1.00 0.00 C ATOM 503 CD2 LEU A 33 -8.332 -2.405 -3.965 1.00 0.00 C ATOM 0 H LEU A 33 -4.884 -3.747 -7.411 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.319 -1.868 -5.604 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.945 -3.423 -6.602 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.951 -4.775 -6.098 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.918 -4.331 -4.713 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -7.863 -4.597 -2.485 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.152 -5.645 -3.735 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.293 -4.179 -3.209 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.857 -2.491 -3.013 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.413 -1.836 -3.823 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -8.969 -1.892 -4.686 1.00 0.00 H new ATOM 515 N CYS A 34 -4.388 -2.448 -4.119 1.00 0.00 N ATOM 516 CA CYS A 34 -3.249 -2.713 -3.255 1.00 0.00 C ATOM 517 C CYS A 34 -3.678 -2.807 -1.796 1.00 0.00 C ATOM 518 O CYS A 34 -4.192 -1.839 -1.238 1.00 0.00 O ATOM 519 CB CYS A 34 -2.209 -1.606 -3.424 1.00 0.00 C ATOM 520 SG CYS A 34 -1.494 -1.497 -5.078 1.00 0.00 S ATOM 0 H CYS A 34 -4.781 -1.514 -4.000 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.813 -3.670 -3.541 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.671 -0.650 -3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.406 -1.766 -2.705 1.00 0.00 H new ATOM 525 N LYS A 35 -3.453 -3.974 -1.182 1.00 0.00 N ATOM 526 CA LYS A 35 -3.691 -4.187 0.234 1.00 0.00 C ATOM 527 C LYS A 35 -2.442 -3.659 0.940 1.00 0.00 C ATOM 528 O LYS A 35 -1.517 -4.409 1.253 1.00 0.00 O ATOM 529 CB LYS A 35 -3.971 -5.667 0.524 1.00 0.00 C ATOM 530 CG LYS A 35 -5.169 -6.169 -0.291 1.00 0.00 C ATOM 531 CD LYS A 35 -5.544 -7.595 0.124 1.00 0.00 C ATOM 532 CE LYS A 35 -6.534 -8.223 -0.864 1.00 0.00 C ATOM 533 NZ LYS A 35 -7.805 -7.482 -0.920 1.00 0.00 N ATOM 0 H LYS A 35 -3.098 -4.799 -1.666 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.576 -3.663 0.594 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.089 -6.261 0.285 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.168 -5.802 1.588 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.021 -5.505 -0.142 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.928 -6.145 -1.354 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.644 -8.208 0.179 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.982 -7.582 1.122 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.086 -8.250 -1.857 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.729 -9.256 -0.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.475 -7.987 -1.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.204 -7.405 0.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.635 -6.530 -1.302 1.00 0.00 H new ATOM 547 N CYS A 36 -2.411 -2.339 1.149 1.00 0.00 N ATOM 548 CA CYS A 36 -1.253 -1.657 1.702 1.00 0.00 C ATOM 549 C CYS A 36 -1.075 -1.937 3.186 1.00 0.00 C ATOM 550 O CYS A 36 -2.009 -2.351 3.873 1.00 0.00 O ATOM 551 CB CYS A 36 -1.297 -0.160 1.393 1.00 0.00 C ATOM 552 SG CYS A 36 -1.268 0.165 -0.387 1.00 0.00 S ATOM 0 H CYS A 36 -3.193 -1.719 0.937 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.369 -2.063 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.198 0.273 1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.447 0.333 1.866 1.00 0.00 H new ATOM 557 N GLN A 37 0.149 -1.705 3.670 1.00 0.00 N ATOM 558 CA GLN A 37 0.496 -1.916 5.062 1.00 0.00 C ATOM 559 C GLN A 37 -0.227 -0.868 5.912 1.00 0.00 C ATOM 560 O GLN A 37 -0.483 0.236 5.430 1.00 0.00 O ATOM 561 CB GLN A 37 2.023 -1.843 5.227 1.00 0.00 C ATOM 562 CG GLN A 37 2.747 -2.941 4.432 1.00 0.00 C ATOM 563 CD GLN A 37 2.293 -4.349 4.820 1.00 0.00 C ATOM 564 OE1 GLN A 37 2.107 -4.643 5.998 1.00 0.00 O ATOM 565 NE2 GLN A 37 2.105 -5.224 3.830 1.00 0.00 N ATOM 0 H GLN A 37 0.923 -1.365 3.099 1.00 0.00 H new ATOM 0 HA GLN A 37 0.179 -2.904 5.397 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.376 -0.866 4.897 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.277 -1.934 6.283 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.572 -2.788 3.367 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.821 -2.853 4.594 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.270 -4.943 2.863 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.797 -6.173 4.040 1.00 0.00 H new ATOM 574 N PRO A 38 -0.581 -1.196 7.164 1.00 0.00 N ATOM 575 CA PRO A 38 -1.312 -0.293 8.032 1.00 0.00 C ATOM 576 C PRO A 38 -0.445 0.928 8.342 1.00 0.00 C ATOM 577 O PRO A 38 0.670 0.792 8.844 1.00 0.00 O ATOM 578 CB PRO A 38 -1.662 -1.113 9.277 1.00 0.00 C ATOM 579 CG PRO A 38 -0.573 -2.184 9.320 1.00 0.00 C ATOM 580 CD PRO A 38 -0.310 -2.454 7.840 1.00 0.00 C ATOM 0 HA PRO A 38 -2.224 0.097 7.580 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.655 -0.498 10.177 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.656 -1.554 9.200 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.322 -1.831 9.833 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.907 -3.081 9.842 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.719 -2.775 7.676 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.955 -3.249 7.465 1.00 0.00 H new ATOM 588 N GLY A 39 -0.966 2.117 8.023 1.00 0.00 N ATOM 589 CA GLY A 39 -0.321 3.390 8.270 1.00 0.00 C ATOM 590 C GLY A 39 0.338 3.948 7.010 1.00 0.00 C ATOM 591 O GLY A 39 1.418 4.527 7.111 1.00 0.00 O ATOM 0 H GLY A 39 -1.876 2.212 7.573 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.056 4.104 8.642 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.430 3.271 9.051 1.00 0.00 H new ATOM 595 N PHE A 40 -0.301 3.789 5.838 1.00 0.00 N ATOM 596 CA PHE A 40 0.158 4.367 4.580 1.00 0.00 C ATOM 597 C PHE A 40 -1.012 4.957 3.799 1.00 0.00 C ATOM 598 O PHE A 40 -2.155 4.531 3.954 1.00 0.00 O ATOM 599 CB PHE A 40 0.920 3.336 3.736 1.00 0.00 C ATOM 600 CG PHE A 40 2.311 3.077 4.270 1.00 0.00 C ATOM 601 CD1 PHE A 40 2.516 2.133 5.292 1.00 0.00 C ATOM 602 CD2 PHE A 40 3.400 3.814 3.770 1.00 0.00 C ATOM 603 CE1 PHE A 40 3.777 2.016 5.898 1.00 0.00 C ATOM 604 CE2 PHE A 40 4.652 3.725 4.401 1.00 0.00 C ATOM 605 CZ PHE A 40 4.841 2.827 5.467 1.00 0.00 C ATOM 0 H PHE A 40 -1.160 3.247 5.745 1.00 0.00 H new ATOM 0 HA PHE A 40 0.851 5.174 4.816 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.360 2.401 3.716 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.988 3.690 2.707 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.703 1.498 5.611 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.274 4.446 2.904 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.929 1.303 6.695 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.470 4.346 4.067 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.803 2.761 5.954 1.00 0.00 H new ATOM 615 N THR A 41 -0.699 5.948 2.957 1.00 0.00 N ATOM 616 CA THR A 41 -1.637 6.643 2.093 1.00 0.00 C ATOM 617 C THR A 41 -0.904 7.151 0.848 1.00 0.00 C ATOM 618 O THR A 41 0.310 6.989 0.711 1.00 0.00 O ATOM 619 CB THR A 41 -2.352 7.763 2.871 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.480 8.210 2.149 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.438 8.958 3.162 1.00 0.00 C ATOM 0 H THR A 41 0.255 6.296 2.861 1.00 0.00 H new ATOM 0 HA THR A 41 -2.415 5.959 1.754 1.00 0.00 H new ATOM 0 HB THR A 41 -2.655 7.336 3.827 1.00 0.00 H new ATOM 0 HG1 THR A 41 -3.930 8.921 2.652 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.995 9.716 3.712 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.587 8.629 3.758 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.081 9.380 2.223 1.00 0.00 H new ATOM 629 N GLY A 42 -1.664 7.769 -0.059 1.00 0.00 N ATOM 630 CA GLY A 42 -1.191 8.223 -1.355 1.00 0.00 C ATOM 631 C GLY A 42 -1.516 7.158 -2.402 1.00 0.00 C ATOM 632 O GLY A 42 -1.766 6.002 -2.058 1.00 0.00 O ATOM 0 H GLY A 42 -2.652 7.970 0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.665 9.168 -1.619 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.117 8.404 -1.322 1.00 0.00 H new ATOM 636 N ALA A 43 -1.514 7.555 -3.680 1.00 0.00 N ATOM 637 CA ALA A 43 -1.903 6.713 -4.807 1.00 0.00 C ATOM 638 C ALA A 43 -1.204 5.350 -4.793 1.00 0.00 C ATOM 639 O ALA A 43 -1.845 4.330 -5.039 1.00 0.00 O ATOM 640 CB ALA A 43 -1.610 7.452 -6.115 1.00 0.00 C ATOM 0 H ALA A 43 -1.234 8.495 -3.961 1.00 0.00 H new ATOM 0 HA ALA A 43 -2.971 6.514 -4.721 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.899 6.826 -6.959 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.177 8.383 -6.142 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.545 7.674 -6.176 1.00 0.00 H new ATOM 646 N ARG A 44 0.103 5.346 -4.505 1.00 0.00 N ATOM 647 CA ARG A 44 0.942 4.156 -4.504 1.00 0.00 C ATOM 648 C ARG A 44 1.417 3.801 -3.086 1.00 0.00 C ATOM 649 O ARG A 44 2.432 3.120 -2.941 1.00 0.00 O ATOM 650 CB ARG A 44 2.117 4.397 -5.465 1.00 0.00 C ATOM 651 CG ARG A 44 1.632 4.597 -6.910 1.00 0.00 C ATOM 652 CD ARG A 44 2.800 4.837 -7.871 1.00 0.00 C ATOM 653 NE ARG A 44 3.770 3.735 -7.851 1.00 0.00 N ATOM 654 CZ ARG A 44 4.898 3.706 -8.579 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.200 4.709 -9.415 1.00 0.00 N ATOM 656 NH2 ARG A 44 5.734 2.666 -8.470 1.00 0.00 N ATOM 0 H ARG A 44 0.613 6.195 -4.261 1.00 0.00 H new ATOM 0 HA ARG A 44 0.367 3.296 -4.847 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.677 5.275 -5.143 1.00 0.00 H new ATOM 0 HB3 ARG A 44 2.801 3.550 -5.424 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.071 3.719 -7.231 1.00 0.00 H new ATOM 0 HG3 ARG A 44 0.948 5.444 -6.950 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.416 4.962 -8.883 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.303 5.766 -7.604 1.00 0.00 H new ATOM 0 HE ARG A 44 3.574 2.939 -7.244 1.00 0.00 H new ATOM 0 HH11 ARG A 44 4.570 5.506 -9.504 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.060 4.675 -9.963 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.513 1.899 -7.835 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.592 2.641 -9.022 1.00 0.00 H new ATOM 670 N CYS A 45 0.695 4.246 -2.043 1.00 0.00 N ATOM 671 CA CYS A 45 1.010 3.967 -0.640 1.00 0.00 C ATOM 672 C CYS A 45 2.453 4.355 -0.310 1.00 0.00 C ATOM 673 O CYS A 45 3.198 3.587 0.295 1.00 0.00 O ATOM 674 CB CYS A 45 0.662 2.515 -0.306 1.00 0.00 C ATOM 675 SG CYS A 45 -1.110 2.194 -0.512 1.00 0.00 S ATOM 0 H CYS A 45 -0.140 4.821 -2.159 1.00 0.00 H new ATOM 0 HA CYS A 45 0.392 4.590 0.007 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.232 1.845 -0.950 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.956 2.296 0.721 1.00 0.00 H new ATOM 680 N THR A 46 2.829 5.567 -0.731 1.00 0.00 N ATOM 681 CA THR A 46 4.159 6.142 -0.613 1.00 0.00 C ATOM 682 C THR A 46 4.319 6.878 0.715 1.00 0.00 C ATOM 683 O THR A 46 5.365 6.776 1.355 1.00 0.00 O ATOM 684 CB THR A 46 4.391 7.122 -1.776 1.00 0.00 C ATOM 685 OG1 THR A 46 3.278 7.981 -1.935 1.00 0.00 O ATOM 686 CG2 THR A 46 4.637 6.384 -3.093 1.00 0.00 C ATOM 0 H THR A 46 2.173 6.202 -1.187 1.00 0.00 H new ATOM 0 HA THR A 46 4.893 5.337 -0.649 1.00 0.00 H new ATOM 0 HB THR A 46 5.277 7.707 -1.528 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.445 8.598 -2.678 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.797 7.108 -3.892 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.519 5.751 -2.996 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.771 5.766 -3.331 1.00 0.00 H new ATOM 694 N GLU A 47 3.280 7.614 1.122 1.00 0.00 N ATOM 695 CA GLU A 47 3.310 8.469 2.295 1.00 0.00 C ATOM 696 C GLU A 47 2.882 7.693 3.535 1.00 0.00 C ATOM 697 O GLU A 47 1.749 7.224 3.604 1.00 0.00 O ATOM 698 CB GLU A 47 2.360 9.654 2.075 1.00 0.00 C ATOM 699 CG GLU A 47 2.758 10.514 0.871 1.00 0.00 C ATOM 700 CD GLU A 47 1.734 11.620 0.638 1.00 0.00 C ATOM 701 OE1 GLU A 47 0.681 11.303 0.043 1.00 0.00 O ATOM 702 OE2 GLU A 47 2.020 12.762 1.060 1.00 0.00 O ATOM 0 H GLU A 47 2.385 7.627 0.633 1.00 0.00 H new ATOM 0 HA GLU A 47 4.327 8.829 2.447 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.346 9.280 1.930 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.346 10.275 2.971 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.742 10.952 1.040 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.835 9.889 -0.019 1.00 0.00 H new ATOM 709 N ASN A 48 3.781 7.566 4.516 1.00 0.00 N ATOM 710 CA ASN A 48 3.460 6.953 5.797 1.00 0.00 C ATOM 711 C ASN A 48 2.585 7.921 6.598 1.00 0.00 C ATOM 712 O ASN A 48 2.679 9.134 6.405 1.00 0.00 O ATOM 713 CB ASN A 48 4.745 6.610 6.561 1.00 0.00 C ATOM 714 CG ASN A 48 5.539 7.857 6.943 1.00 0.00 C ATOM 715 OD1 ASN A 48 6.272 8.401 6.120 1.00 0.00 O ATOM 716 ND2 ASN A 48 5.397 8.315 8.189 1.00 0.00 N ATOM 0 H ASN A 48 4.747 7.886 4.440 1.00 0.00 H new ATOM 0 HA ASN A 48 2.914 6.023 5.638 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.492 6.052 7.463 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.368 5.959 5.948 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.907 9.146 8.488 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.778 7.834 8.842 1.00 0.00 H new ATOM 723 N VAL A 49 1.743 7.393 7.494 1.00 0.00 N ATOM 724 CA VAL A 49 0.899 8.192 8.377 1.00 0.00 C ATOM 725 C VAL A 49 0.961 7.654 9.811 1.00 0.00 C ATOM 726 O VAL A 49 1.116 6.448 10.006 1.00 0.00 O ATOM 727 CB VAL A 49 -0.552 8.258 7.870 1.00 0.00 C ATOM 728 CG1 VAL A 49 -0.689 9.286 6.744 1.00 0.00 C ATOM 729 CG2 VAL A 49 -1.102 6.908 7.414 1.00 0.00 C ATOM 0 H VAL A 49 1.631 6.388 7.624 1.00 0.00 H new ATOM 0 HA VAL A 49 1.286 9.211 8.376 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.152 8.568 8.726 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.723 9.315 6.402 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.401 10.270 7.113 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.040 9.006 5.914 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.129 7.031 7.070 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.490 6.522 6.599 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.080 6.206 8.248 1.00 0.00 H new