USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 494 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 HIS : no HD1:sc= -0.0383 K(o=0.0043,f=-1.2) USER MOD Set 1.2: A 31 SER OG : rot 180:sc= 0.0426 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 106:sc= 0.196 USER MOD Single : A 24 GLN : amide:sc= -0.603 K(o=-0.6,f=-2!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0653 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0688 USER MOD Single : A 37 GLN : amide:sc= -0.176 K(o=-0.18,f=-1.1) USER MOD Single : A 40 GLN : amide:sc= -1.36 K(o=-1.4,f=-1.9!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 55 CYS SG : rot 36:sc= -0.525 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -151:sc= 0.211 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -2.35 K(o=-2.3,f=-1.3) USER MOD Single : A 72 SER OG : rot -146:sc= -3.43! USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 55:sc= 0.0664 USER MOD Single : A 76 CYS SG : rot 180:sc= -0.225 USER MOD Single : A 78 SER OG : rot 180:sc= -0.443 USER MOD Single : A 79 HIS : no HD1:sc= -0.212 X(o=-0.21,f=-0.017) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 14 -10.381 -9.284 2.279 1.00 0.00 N ATOM 2 CA SER A 14 -9.284 -8.686 3.029 1.00 0.00 C ATOM 3 C SER A 14 -8.225 -9.730 3.370 1.00 0.00 C ATOM 4 O SER A 14 -8.290 -10.375 4.416 1.00 0.00 O ATOM 5 CB SER A 14 -9.807 -8.035 4.310 1.00 0.00 C ATOM 6 OG SER A 14 -8.947 -6.996 4.744 1.00 0.00 O ATOM 0 HA SER A 14 -8.825 -7.920 2.403 1.00 0.00 H new ATOM 0 HB2 SER A 14 -10.806 -7.635 4.136 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.897 -8.788 5.093 1.00 0.00 H new ATOM 0 HG SER A 14 -9.305 -6.596 5.564 1.00 0.00 H new ATOM 12 N GLY A 15 -7.250 -9.889 2.481 1.00 0.00 N ATOM 13 CA GLY A 15 -6.192 -10.856 2.706 1.00 0.00 C ATOM 14 C GLY A 15 -4.843 -10.359 2.224 1.00 0.00 C ATOM 15 O GLY A 15 -4.735 -9.790 1.139 1.00 0.00 O ATOM 0 H GLY A 15 -7.174 -9.365 1.609 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.133 -11.085 3.770 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.438 -11.786 2.193 1.00 0.00 H new ATOM 19 N GLY A 16 -3.811 -10.576 3.034 1.00 0.00 N ATOM 20 CA GLY A 16 -2.476 -10.140 2.667 1.00 0.00 C ATOM 21 C GLY A 16 -2.371 -8.632 2.549 1.00 0.00 C ATOM 22 O GLY A 16 -2.361 -8.089 1.446 1.00 0.00 O ATOM 0 H GLY A 16 -3.876 -11.046 3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.764 -10.494 3.413 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.196 -10.596 1.717 1.00 0.00 H new ATOM 26 N CYS A 17 -2.283 -7.957 3.688 1.00 0.00 N ATOM 27 CA CYS A 17 -2.168 -6.509 3.719 1.00 0.00 C ATOM 28 C CYS A 17 -1.069 -6.093 4.680 1.00 0.00 C ATOM 29 O CYS A 17 -0.955 -6.633 5.781 1.00 0.00 O ATOM 30 CB CYS A 17 -3.495 -5.861 4.125 1.00 0.00 C ATOM 31 SG CYS A 17 -4.353 -6.698 5.480 1.00 0.00 S ATOM 0 H CYS A 17 -2.289 -8.396 4.609 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.914 -6.166 2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.307 -4.827 4.414 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.153 -5.834 3.256 1.00 0.00 H new ATOM 0 HG CYS A 17 -5.460 -6.070 5.746 1.00 0.00 H new ATOM 37 N GLU A 18 -0.264 -5.132 4.262 1.00 0.00 N ATOM 38 CA GLU A 18 0.830 -4.642 5.091 1.00 0.00 C ATOM 39 C GLU A 18 0.765 -3.134 5.210 1.00 0.00 C ATOM 40 O GLU A 18 0.343 -2.456 4.289 1.00 0.00 O ATOM 41 CB GLU A 18 2.181 -5.065 4.513 1.00 0.00 C ATOM 42 CG GLU A 18 3.375 -4.576 5.318 1.00 0.00 C ATOM 43 CD GLU A 18 4.543 -5.539 5.271 1.00 0.00 C ATOM 44 OE1 GLU A 18 4.432 -6.637 5.856 1.00 0.00 O ATOM 45 OE2 GLU A 18 5.570 -5.197 4.648 1.00 0.00 O ATOM 0 H GLU A 18 -0.345 -4.674 3.354 1.00 0.00 H new ATOM 0 HA GLU A 18 0.727 -5.080 6.084 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.216 -6.153 4.454 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.263 -4.688 3.494 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.693 -3.606 4.936 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.073 -4.427 6.355 1.00 0.00 H new ATOM 52 N LEU A 19 1.191 -2.614 6.341 1.00 0.00 N ATOM 53 CA LEU A 19 1.169 -1.170 6.554 1.00 0.00 C ATOM 54 C LEU A 19 2.332 -0.501 5.839 1.00 0.00 C ATOM 55 O LEU A 19 3.483 -0.921 5.956 1.00 0.00 O ATOM 56 CB LEU A 19 1.201 -0.801 8.035 1.00 0.00 C ATOM 57 CG LEU A 19 0.569 -1.815 8.987 1.00 0.00 C ATOM 58 CD1 LEU A 19 0.552 -1.270 10.407 1.00 0.00 C ATOM 59 CD2 LEU A 19 -0.840 -2.167 8.535 1.00 0.00 C ATOM 0 H LEU A 19 1.555 -3.157 7.124 1.00 0.00 H new ATOM 0 HA LEU A 19 0.228 -0.809 6.138 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.240 -0.652 8.330 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.693 0.155 8.163 1.00 0.00 H new ATOM 0 HG LEU A 19 1.171 -2.724 8.972 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.099 -2.004 11.073 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.573 -1.067 10.731 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.028 -0.347 10.436 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.274 -2.890 9.226 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.453 -1.266 8.521 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.804 -2.597 7.534 1.00 0.00 H new ATOM 71 N THR A 20 2.006 0.542 5.099 1.00 0.00 N ATOM 72 CA THR A 20 2.990 1.301 4.344 1.00 0.00 C ATOM 73 C THR A 20 2.682 2.790 4.406 1.00 0.00 C ATOM 74 O THR A 20 1.529 3.188 4.575 1.00 0.00 O ATOM 75 CB THR A 20 3.033 0.833 2.888 1.00 0.00 C ATOM 76 OG1 THR A 20 3.853 1.688 2.112 1.00 0.00 O ATOM 77 CG2 THR A 20 1.671 0.784 2.231 1.00 0.00 C ATOM 0 H THR A 20 1.051 0.889 5.003 1.00 0.00 H new ATOM 0 HA THR A 20 3.968 1.128 4.794 1.00 0.00 H new ATOM 0 HB THR A 20 3.436 -0.179 2.923 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.699 1.236 1.911 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.776 0.444 1.201 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.028 0.094 2.777 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.226 1.779 2.241 1.00 0.00 H new ATOM 85 N VAL A 21 3.713 3.608 4.256 1.00 0.00 N ATOM 86 CA VAL A 21 3.553 5.051 4.280 1.00 0.00 C ATOM 87 C VAL A 21 3.868 5.625 2.911 1.00 0.00 C ATOM 88 O VAL A 21 4.860 5.249 2.287 1.00 0.00 O ATOM 89 CB VAL A 21 4.465 5.722 5.328 1.00 0.00 C ATOM 90 CG1 VAL A 21 3.821 5.679 6.705 1.00 0.00 C ATOM 91 CG2 VAL A 21 5.846 5.077 5.356 1.00 0.00 C ATOM 0 H VAL A 21 4.673 3.293 4.116 1.00 0.00 H new ATOM 0 HA VAL A 21 2.518 5.257 4.553 1.00 0.00 H new ATOM 0 HB VAL A 21 4.593 6.765 5.040 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.480 6.157 7.430 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.868 6.207 6.677 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.653 4.642 6.996 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.464 5.573 6.105 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.749 4.021 5.607 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.314 5.176 4.376 1.00 0.00 H new ATOM 101 N VAL A 22 3.021 6.527 2.436 1.00 0.00 N ATOM 102 CA VAL A 22 3.227 7.124 1.136 1.00 0.00 C ATOM 103 C VAL A 22 4.312 8.185 1.181 1.00 0.00 C ATOM 104 O VAL A 22 4.311 9.058 2.049 1.00 0.00 O ATOM 105 CB VAL A 22 1.941 7.735 0.542 1.00 0.00 C ATOM 106 CG1 VAL A 22 1.203 6.707 -0.294 1.00 0.00 C ATOM 107 CG2 VAL A 22 1.028 8.315 1.612 1.00 0.00 C ATOM 0 H VAL A 22 2.192 6.856 2.931 1.00 0.00 H new ATOM 0 HA VAL A 22 3.540 6.308 0.485 1.00 0.00 H new ATOM 0 HB VAL A 22 2.243 8.563 -0.100 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.298 7.154 -0.706 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.845 6.372 -1.109 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.935 5.855 0.331 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.137 8.733 1.143 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.737 7.528 2.307 1.00 0.00 H new ATOM 0 HG23 VAL A 22 1.555 9.101 2.153 1.00 0.00 H new ATOM 117 N LEU A 23 5.242 8.094 0.242 1.00 0.00 N ATOM 118 CA LEU A 23 6.342 9.035 0.172 1.00 0.00 C ATOM 119 C LEU A 23 5.953 10.301 -0.589 1.00 0.00 C ATOM 120 O LEU A 23 6.606 11.333 -0.453 1.00 0.00 O ATOM 121 CB LEU A 23 7.574 8.396 -0.483 1.00 0.00 C ATOM 122 CG LEU A 23 7.721 6.881 -0.293 1.00 0.00 C ATOM 123 CD1 LEU A 23 9.051 6.402 -0.852 1.00 0.00 C ATOM 124 CD2 LEU A 23 7.595 6.512 1.178 1.00 0.00 C ATOM 0 H LEU A 23 5.254 7.375 -0.482 1.00 0.00 H new ATOM 0 HA LEU A 23 6.589 9.312 1.197 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.545 8.608 -1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.466 8.881 -0.086 1.00 0.00 H new ATOM 0 HG LEU A 23 6.919 6.386 -0.840 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.139 5.325 -0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.102 6.632 -1.916 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.866 6.905 -0.332 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.702 5.433 1.293 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.375 7.017 1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.618 6.821 1.548 1.00 0.00 H new ATOM 136 N GLN A 24 4.897 10.225 -1.399 1.00 0.00 N ATOM 137 CA GLN A 24 4.458 11.376 -2.160 1.00 0.00 C ATOM 138 C GLN A 24 2.934 11.405 -2.265 1.00 0.00 C ATOM 139 O GLN A 24 2.286 10.358 -2.280 1.00 0.00 O ATOM 140 CB GLN A 24 5.149 11.380 -3.537 1.00 0.00 C ATOM 141 CG GLN A 24 4.429 10.673 -4.687 1.00 0.00 C ATOM 142 CD GLN A 24 4.532 11.438 -5.993 1.00 0.00 C ATOM 143 OE1 GLN A 24 4.684 12.660 -5.999 1.00 0.00 O ATOM 144 NE2 GLN A 24 4.449 10.721 -7.107 1.00 0.00 N ATOM 0 H GLN A 24 4.339 9.383 -1.539 1.00 0.00 H new ATOM 0 HA GLN A 24 4.749 12.291 -1.643 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.313 12.417 -3.829 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.132 10.922 -3.422 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.852 9.677 -4.819 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.378 10.542 -4.428 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.323 9.710 -7.055 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.511 11.181 -8.015 1.00 0.00 H new ATOM 153 N ASP A 25 2.366 12.602 -2.348 1.00 0.00 N ATOM 154 CA ASP A 25 0.916 12.735 -2.464 1.00 0.00 C ATOM 155 C ASP A 25 0.477 12.244 -3.832 1.00 0.00 C ATOM 156 O ASP A 25 1.200 12.384 -4.819 1.00 0.00 O ATOM 157 CB ASP A 25 0.403 14.176 -2.261 1.00 0.00 C ATOM 158 CG ASP A 25 1.440 15.161 -1.744 1.00 0.00 C ATOM 159 OD1 ASP A 25 2.525 15.257 -2.354 1.00 0.00 O ATOM 160 OD2 ASP A 25 1.164 15.835 -0.728 1.00 0.00 O ATOM 0 H ASP A 25 2.877 13.484 -2.338 1.00 0.00 H new ATOM 0 HA ASP A 25 0.486 12.133 -1.664 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.016 14.545 -3.211 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -0.434 14.153 -1.563 1.00 0.00 H new ATOM 165 N PHE A 26 -0.707 11.680 -3.879 1.00 0.00 N ATOM 166 CA PHE A 26 -1.256 11.172 -5.122 1.00 0.00 C ATOM 167 C PHE A 26 -2.749 11.365 -5.185 1.00 0.00 C ATOM 168 O PHE A 26 -3.422 11.418 -4.169 1.00 0.00 O ATOM 169 CB PHE A 26 -0.945 9.694 -5.304 1.00 0.00 C ATOM 170 CG PHE A 26 -1.241 9.199 -6.692 1.00 0.00 C ATOM 171 CD1 PHE A 26 -0.308 9.343 -7.705 1.00 0.00 C ATOM 172 CD2 PHE A 26 -2.452 8.588 -6.981 1.00 0.00 C ATOM 173 CE1 PHE A 26 -0.576 8.887 -8.983 1.00 0.00 C ATOM 174 CE2 PHE A 26 -2.725 8.132 -8.257 1.00 0.00 C ATOM 175 CZ PHE A 26 -1.785 8.281 -9.259 1.00 0.00 C ATOM 0 H PHE A 26 -1.314 11.559 -3.068 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.785 11.741 -5.924 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.107 9.519 -5.078 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.526 9.115 -4.586 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.640 9.817 -7.495 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.189 8.467 -6.201 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.160 9.005 -9.764 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.672 7.660 -8.471 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.996 7.924 -10.256 1.00 0.00 H new ATOM 185 N SER A 27 -3.259 11.457 -6.391 1.00 0.00 N ATOM 186 CA SER A 27 -4.660 11.610 -6.612 1.00 0.00 C ATOM 187 C SER A 27 -5.125 10.544 -7.593 1.00 0.00 C ATOM 188 O SER A 27 -4.438 10.247 -8.569 1.00 0.00 O ATOM 189 CB SER A 27 -4.929 12.990 -7.167 1.00 0.00 C ATOM 190 OG SER A 27 -3.822 13.473 -7.908 1.00 0.00 O ATOM 0 H SER A 27 -2.702 11.427 -7.245 1.00 0.00 H new ATOM 0 HA SER A 27 -5.205 11.495 -5.675 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.812 12.961 -7.806 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.149 13.676 -6.349 1.00 0.00 H new ATOM 0 HG SER A 27 -4.026 14.366 -8.256 1.00 0.00 H new ATOM 196 N ALA A 28 -6.270 9.953 -7.308 1.00 0.00 N ATOM 197 CA ALA A 28 -6.827 8.897 -8.128 1.00 0.00 C ATOM 198 C ALA A 28 -6.863 9.226 -9.615 1.00 0.00 C ATOM 199 O ALA A 28 -6.386 10.270 -10.061 1.00 0.00 O ATOM 200 CB ALA A 28 -8.225 8.564 -7.651 1.00 0.00 C ATOM 0 H ALA A 28 -6.841 10.194 -6.498 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.163 8.040 -8.016 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.641 7.769 -8.270 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.186 8.233 -6.613 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.856 9.450 -7.726 1.00 0.00 H new ATOM 206 N ALA A 29 -7.450 8.304 -10.368 1.00 0.00 N ATOM 207 CA ALA A 29 -7.586 8.431 -11.812 1.00 0.00 C ATOM 208 C ALA A 29 -8.230 7.176 -12.386 1.00 0.00 C ATOM 209 O ALA A 29 -8.997 7.242 -13.346 1.00 0.00 O ATOM 210 CB ALA A 29 -6.233 8.679 -12.466 1.00 0.00 C ATOM 0 H ALA A 29 -7.847 7.443 -9.991 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.226 9.288 -12.024 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.361 8.770 -13.545 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.802 9.600 -12.073 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.566 7.845 -12.249 1.00 0.00 H new ATOM 216 N HIS A 30 -7.913 6.030 -11.786 1.00 0.00 N ATOM 217 CA HIS A 30 -8.462 4.758 -12.232 1.00 0.00 C ATOM 218 C HIS A 30 -9.582 4.275 -11.309 1.00 0.00 C ATOM 219 O HIS A 30 -9.902 4.899 -10.294 1.00 0.00 O ATOM 220 CB HIS A 30 -7.366 3.696 -12.333 1.00 0.00 C ATOM 221 CG HIS A 30 -7.557 2.745 -13.473 1.00 0.00 C ATOM 222 ND1 HIS A 30 -8.045 1.465 -13.312 1.00 0.00 N ATOM 223 CD2 HIS A 30 -7.324 2.893 -14.798 1.00 0.00 C ATOM 224 CE1 HIS A 30 -8.103 0.867 -14.488 1.00 0.00 C ATOM 225 NE2 HIS A 30 -7.671 1.711 -15.407 1.00 0.00 N ATOM 0 H HIS A 30 -7.279 5.960 -10.990 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.887 4.918 -13.223 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.401 4.191 -12.441 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.332 3.131 -11.401 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.937 3.776 -15.286 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.446 -0.141 -14.668 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.606 1.517 -16.406 1.00 0.00 H new ATOM 234 N SER A 31 -10.175 3.156 -11.689 1.00 0.00 N ATOM 235 CA SER A 31 -11.281 2.557 -10.945 1.00 0.00 C ATOM 236 C SER A 31 -10.946 2.357 -9.473 1.00 0.00 C ATOM 237 O SER A 31 -11.648 2.856 -8.595 1.00 0.00 O ATOM 238 CB SER A 31 -11.669 1.216 -11.570 1.00 0.00 C ATOM 239 OG SER A 31 -11.532 1.253 -12.981 1.00 0.00 O ATOM 0 H SER A 31 -9.906 2.633 -12.522 1.00 0.00 H new ATOM 0 HA SER A 31 -12.120 3.251 -11.002 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.041 0.425 -11.161 1.00 0.00 H new ATOM 0 HB3 SER A 31 -12.699 0.973 -11.307 1.00 0.00 H new ATOM 0 HG SER A 31 -11.784 0.384 -13.357 1.00 0.00 H new ATOM 245 N SER A 32 -9.883 1.614 -9.211 1.00 0.00 N ATOM 246 CA SER A 32 -9.471 1.336 -7.843 1.00 0.00 C ATOM 247 C SER A 32 -8.435 2.342 -7.352 1.00 0.00 C ATOM 248 O SER A 32 -7.530 1.985 -6.601 1.00 0.00 O ATOM 249 CB SER A 32 -8.907 -0.083 -7.748 1.00 0.00 C ATOM 250 OG SER A 32 -8.257 -0.456 -8.951 1.00 0.00 O ATOM 0 H SER A 32 -9.290 1.193 -9.926 1.00 0.00 H new ATOM 0 HA SER A 32 -10.350 1.424 -7.204 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.204 -0.143 -6.917 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.713 -0.785 -7.534 1.00 0.00 H new ATOM 0 HG SER A 32 -7.904 -1.366 -8.864 1.00 0.00 H new ATOM 256 N GLU A 33 -8.559 3.599 -7.782 1.00 0.00 N ATOM 257 CA GLU A 33 -7.623 4.628 -7.381 1.00 0.00 C ATOM 258 C GLU A 33 -8.228 5.579 -6.362 1.00 0.00 C ATOM 259 O GLU A 33 -9.444 5.761 -6.302 1.00 0.00 O ATOM 260 CB GLU A 33 -7.193 5.418 -8.604 1.00 0.00 C ATOM 261 CG GLU A 33 -6.007 4.818 -9.307 1.00 0.00 C ATOM 262 CD GLU A 33 -4.919 5.830 -9.611 1.00 0.00 C ATOM 263 OE1 GLU A 33 -5.256 6.993 -9.916 1.00 0.00 O ATOM 264 OE2 GLU A 33 -3.728 5.457 -9.544 1.00 0.00 O ATOM 0 H GLU A 33 -9.299 3.919 -8.406 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.767 4.138 -6.918 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.028 5.480 -9.302 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.952 6.438 -8.304 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -5.591 4.021 -8.690 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.339 4.359 -10.239 1.00 0.00 H new ATOM 271 N LEU A 34 -7.359 6.209 -5.589 1.00 0.00 N ATOM 272 CA LEU A 34 -7.771 7.176 -4.595 1.00 0.00 C ATOM 273 C LEU A 34 -6.658 8.177 -4.316 1.00 0.00 C ATOM 274 O LEU A 34 -5.503 7.963 -4.681 1.00 0.00 O ATOM 275 CB LEU A 34 -8.228 6.500 -3.311 1.00 0.00 C ATOM 276 CG LEU A 34 -7.610 5.141 -2.984 1.00 0.00 C ATOM 277 CD1 LEU A 34 -6.285 5.307 -2.268 1.00 0.00 C ATOM 278 CD2 LEU A 34 -8.575 4.357 -2.117 1.00 0.00 C ATOM 0 H LEU A 34 -6.351 6.062 -5.636 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.624 7.719 -5.001 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.021 7.175 -2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.310 6.377 -3.359 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.424 4.602 -3.913 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.866 4.326 -2.046 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.595 5.861 -2.904 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.440 5.854 -1.338 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.143 3.385 -1.878 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.764 4.906 -1.195 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.513 4.215 -2.654 1.00 0.00 H new ATOM 290 N SER A 35 -7.027 9.280 -3.681 1.00 0.00 N ATOM 291 CA SER A 35 -6.098 10.334 -3.359 1.00 0.00 C ATOM 292 C SER A 35 -5.461 10.119 -2.000 1.00 0.00 C ATOM 293 O SER A 35 -6.131 9.824 -1.011 1.00 0.00 O ATOM 294 CB SER A 35 -6.805 11.688 -3.400 1.00 0.00 C ATOM 295 OG SER A 35 -8.176 11.558 -3.065 1.00 0.00 O ATOM 0 H SER A 35 -7.983 9.462 -3.377 1.00 0.00 H new ATOM 0 HA SER A 35 -5.304 10.319 -4.106 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.321 12.375 -2.706 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.710 12.121 -4.396 1.00 0.00 H new ATOM 0 HG SER A 35 -8.605 12.438 -3.097 1.00 0.00 H new ATOM 301 N ILE A 36 -4.155 10.282 -1.980 1.00 0.00 N ATOM 302 CA ILE A 36 -3.366 10.125 -0.772 1.00 0.00 C ATOM 303 C ILE A 36 -2.388 11.284 -0.622 1.00 0.00 C ATOM 304 O ILE A 36 -2.196 12.074 -1.548 1.00 0.00 O ATOM 305 CB ILE A 36 -2.583 8.800 -0.784 1.00 0.00 C ATOM 306 CG1 ILE A 36 -1.736 8.709 -2.053 1.00 0.00 C ATOM 307 CG2 ILE A 36 -3.542 7.621 -0.690 1.00 0.00 C ATOM 308 CD1 ILE A 36 -0.341 9.265 -1.897 1.00 0.00 C ATOM 0 H ILE A 36 -3.606 10.528 -2.804 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.056 10.116 0.072 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.919 8.769 0.080 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.669 7.665 -2.359 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.243 9.245 -2.856 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.976 6.690 -0.699 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.113 7.689 0.236 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.225 7.639 -1.539 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.198 9.165 -2.839 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -0.398 10.318 -1.622 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.185 8.714 -1.118 1.00 0.00 H new ATOM 320 N GLN A 37 -1.781 11.382 0.548 1.00 0.00 N ATOM 321 CA GLN A 37 -0.835 12.431 0.843 1.00 0.00 C ATOM 322 C GLN A 37 0.432 11.871 1.474 1.00 0.00 C ATOM 323 O GLN A 37 0.396 10.887 2.202 1.00 0.00 O ATOM 324 CB GLN A 37 -1.477 13.446 1.774 1.00 0.00 C ATOM 325 CG GLN A 37 -2.131 14.607 1.043 1.00 0.00 C ATOM 326 CD GLN A 37 -3.565 14.844 1.478 1.00 0.00 C ATOM 327 OE1 GLN A 37 -3.948 14.517 2.603 1.00 0.00 O ATOM 328 NE2 GLN A 37 -4.367 15.415 0.587 1.00 0.00 N ATOM 0 H GLN A 37 -1.934 10.732 1.319 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.556 12.916 -0.092 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.226 12.944 2.386 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.719 13.835 2.454 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.550 15.513 1.216 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.109 14.414 -0.029 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -4.008 15.670 -0.333 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.342 15.599 0.823 1.00 0.00 H new ATOM 337 N VAL A 38 1.547 12.518 1.186 1.00 0.00 N ATOM 338 CA VAL A 38 2.839 12.099 1.715 1.00 0.00 C ATOM 339 C VAL A 38 2.882 12.198 3.242 1.00 0.00 C ATOM 340 O VAL A 38 2.726 13.282 3.805 1.00 0.00 O ATOM 341 CB VAL A 38 3.974 12.967 1.128 1.00 0.00 C ATOM 342 CG1 VAL A 38 3.746 14.436 1.453 1.00 0.00 C ATOM 343 CG2 VAL A 38 5.335 12.508 1.636 1.00 0.00 C ATOM 0 H VAL A 38 1.587 13.341 0.585 1.00 0.00 H new ATOM 0 HA VAL A 38 2.980 11.058 1.425 1.00 0.00 H new ATOM 0 HB VAL A 38 3.964 12.848 0.045 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.556 15.032 1.031 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.797 14.760 1.026 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.722 14.570 2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.115 13.137 1.206 1.00 0.00 H new ATOM 0 HG22 VAL A 38 5.363 12.587 2.723 1.00 0.00 H new ATOM 0 HG23 VAL A 38 5.502 11.472 1.343 1.00 0.00 H new ATOM 353 N GLY A 39 3.130 11.069 3.907 1.00 0.00 N ATOM 354 CA GLY A 39 3.227 11.074 5.358 1.00 0.00 C ATOM 355 C GLY A 39 2.202 10.210 6.057 1.00 0.00 C ATOM 356 O GLY A 39 2.422 9.775 7.188 1.00 0.00 O ATOM 0 H GLY A 39 3.264 10.157 3.470 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.223 10.737 5.644 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.123 12.099 5.713 1.00 0.00 H new ATOM 360 N GLN A 40 1.078 9.969 5.407 1.00 0.00 N ATOM 361 CA GLN A 40 0.030 9.168 5.994 1.00 0.00 C ATOM 362 C GLN A 40 0.382 7.688 5.981 1.00 0.00 C ATOM 363 O GLN A 40 1.367 7.276 5.369 1.00 0.00 O ATOM 364 CB GLN A 40 -1.277 9.418 5.263 1.00 0.00 C ATOM 365 CG GLN A 40 -1.308 8.836 3.880 1.00 0.00 C ATOM 366 CD GLN A 40 -2.563 9.195 3.111 1.00 0.00 C ATOM 367 OE1 GLN A 40 -2.998 10.347 3.109 1.00 0.00 O ATOM 368 NE2 GLN A 40 -3.155 8.205 2.451 1.00 0.00 N ATOM 0 H GLN A 40 0.871 10.319 4.471 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.082 9.463 7.037 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.096 8.996 5.845 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.450 10.492 5.201 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.437 9.186 3.326 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.228 7.751 3.947 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.760 7.265 2.480 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -4.004 8.385 1.915 1.00 0.00 H new ATOM 377 N THR A 41 -0.444 6.892 6.646 1.00 0.00 N ATOM 378 CA THR A 41 -0.231 5.450 6.696 1.00 0.00 C ATOM 379 C THR A 41 -1.411 4.701 6.115 1.00 0.00 C ATOM 380 O THR A 41 -2.520 4.747 6.649 1.00 0.00 O ATOM 381 CB THR A 41 0.019 4.941 8.129 1.00 0.00 C ATOM 382 OG1 THR A 41 1.326 5.274 8.560 1.00 0.00 O ATOM 383 CG2 THR A 41 -0.147 3.419 8.273 1.00 0.00 C ATOM 0 H THR A 41 -1.265 7.217 7.157 1.00 0.00 H new ATOM 0 HA THR A 41 0.660 5.259 6.099 1.00 0.00 H new ATOM 0 HB THR A 41 -0.736 5.431 8.744 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.464 4.944 9.472 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.043 3.128 9.306 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.163 3.136 7.998 1.00 0.00 H new ATOM 0 HG23 THR A 41 0.561 2.912 7.617 1.00 0.00 H new ATOM 391 N VAL A 42 -1.143 3.958 5.068 1.00 0.00 N ATOM 392 CA VAL A 42 -2.143 3.136 4.464 1.00 0.00 C ATOM 393 C VAL A 42 -1.548 1.758 4.211 1.00 0.00 C ATOM 394 O VAL A 42 -0.393 1.620 3.816 1.00 0.00 O ATOM 395 CB VAL A 42 -2.698 3.777 3.172 1.00 0.00 C ATOM 396 CG1 VAL A 42 -3.072 2.727 2.157 1.00 0.00 C ATOM 397 CG2 VAL A 42 -3.908 4.643 3.489 1.00 0.00 C ATOM 0 H VAL A 42 -0.228 3.912 4.619 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.994 3.037 5.138 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.912 4.400 2.746 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.459 3.210 1.260 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.191 2.138 1.901 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.837 2.073 2.575 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.288 5.088 2.569 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.686 4.029 3.944 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.618 5.433 4.182 1.00 0.00 H new ATOM 407 N GLU A 43 -2.361 0.757 4.452 1.00 0.00 N ATOM 408 CA GLU A 43 -1.955 -0.616 4.267 1.00 0.00 C ATOM 409 C GLU A 43 -2.010 -1.018 2.795 1.00 0.00 C ATOM 410 O GLU A 43 -2.988 -0.744 2.105 1.00 0.00 O ATOM 411 CB GLU A 43 -2.864 -1.535 5.081 1.00 0.00 C ATOM 412 CG GLU A 43 -4.315 -1.500 4.621 1.00 0.00 C ATOM 413 CD GLU A 43 -5.244 -2.238 5.564 1.00 0.00 C ATOM 414 OE1 GLU A 43 -5.420 -3.461 5.390 1.00 0.00 O ATOM 415 OE2 GLU A 43 -5.797 -1.590 6.478 1.00 0.00 O ATOM 0 H GLU A 43 -3.320 0.871 4.781 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.925 -0.713 4.609 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.492 -2.557 5.013 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.815 -1.247 6.131 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.640 -0.463 4.535 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.388 -1.941 3.627 1.00 0.00 H new ATOM 422 N LEU A 44 -0.956 -1.675 2.321 1.00 0.00 N ATOM 423 CA LEU A 44 -0.891 -2.123 0.953 1.00 0.00 C ATOM 424 C LEU A 44 -1.717 -3.369 0.747 1.00 0.00 C ATOM 425 O LEU A 44 -1.829 -4.220 1.642 1.00 0.00 O ATOM 426 CB LEU A 44 0.536 -2.399 0.529 1.00 0.00 C ATOM 427 CG LEU A 44 1.385 -3.194 1.533 1.00 0.00 C ATOM 428 CD1 LEU A 44 1.947 -4.454 0.889 1.00 0.00 C ATOM 429 CD2 LEU A 44 2.507 -2.334 2.091 1.00 0.00 C ATOM 0 H LEU A 44 -0.133 -1.906 2.878 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.295 -1.319 0.338 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.517 -2.944 -0.415 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.030 -1.446 0.337 1.00 0.00 H new ATOM 0 HG LEU A 44 0.739 -3.492 2.359 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.544 -5.000 1.619 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.127 -5.085 0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.573 -4.180 0.040 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.095 -2.918 2.800 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.149 -1.999 1.276 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.083 -1.467 2.598 1.00 0.00 H new ATOM 441 N LEU A 45 -2.274 -3.458 -0.452 1.00 0.00 N ATOM 442 CA LEU A 45 -3.104 -4.588 -0.848 1.00 0.00 C ATOM 443 C LEU A 45 -2.236 -5.781 -1.238 1.00 0.00 C ATOM 444 O LEU A 45 -2.392 -6.875 -0.700 1.00 0.00 O ATOM 445 CB LEU A 45 -4.025 -4.208 -2.018 1.00 0.00 C ATOM 446 CG LEU A 45 -4.560 -2.765 -2.022 1.00 0.00 C ATOM 447 CD1 LEU A 45 -5.066 -2.391 -3.408 1.00 0.00 C ATOM 448 CD2 LEU A 45 -5.669 -2.595 -1.003 1.00 0.00 C ATOM 0 H LEU A 45 -2.164 -2.750 -1.178 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.722 -4.864 0.006 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.483 -4.375 -2.949 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.876 -4.889 -2.019 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.739 -2.101 -1.752 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.441 -1.368 -3.395 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.250 -2.469 -4.127 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.870 -3.068 -3.697 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.030 -1.567 -1.026 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.489 -3.273 -1.241 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.287 -2.823 -0.008 1.00 0.00 H new ATOM 460 N GLU A 46 -1.317 -5.563 -2.174 1.00 0.00 N ATOM 461 CA GLU A 46 -0.422 -6.604 -2.631 1.00 0.00 C ATOM 462 C GLU A 46 1.009 -6.077 -2.656 1.00 0.00 C ATOM 463 O GLU A 46 1.285 -4.972 -2.190 1.00 0.00 O ATOM 464 CB GLU A 46 -0.838 -7.117 -4.022 1.00 0.00 C ATOM 465 CG GLU A 46 -1.527 -6.086 -4.901 1.00 0.00 C ATOM 466 CD GLU A 46 -1.779 -6.594 -6.307 1.00 0.00 C ATOM 467 OE1 GLU A 46 -1.791 -7.828 -6.500 1.00 0.00 O ATOM 468 OE2 GLU A 46 -1.964 -5.757 -7.217 1.00 0.00 O ATOM 0 H GLU A 46 -1.177 -4.662 -2.631 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.479 -7.444 -1.938 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.049 -7.481 -4.540 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.505 -7.970 -3.895 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.476 -5.802 -4.446 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -0.914 -5.186 -4.948 1.00 0.00 H new ATOM 475 N ARG A 47 1.908 -6.881 -3.185 1.00 0.00 N ATOM 476 CA ARG A 47 3.323 -6.524 -3.262 1.00 0.00 C ATOM 477 C ARG A 47 3.817 -6.486 -4.709 1.00 0.00 C ATOM 478 O ARG A 47 3.128 -6.951 -5.617 1.00 0.00 O ATOM 479 CB ARG A 47 4.151 -7.532 -2.468 1.00 0.00 C ATOM 480 CG ARG A 47 4.442 -7.097 -1.040 1.00 0.00 C ATOM 481 CD ARG A 47 5.744 -7.692 -0.522 1.00 0.00 C ATOM 482 NE ARG A 47 5.568 -8.349 0.772 1.00 0.00 N ATOM 483 CZ ARG A 47 5.321 -7.701 1.912 1.00 0.00 C ATOM 484 NH1 ARG A 47 5.217 -6.376 1.929 1.00 0.00 N ATOM 485 NH2 ARG A 47 5.175 -8.383 3.039 1.00 0.00 N ATOM 0 H ARG A 47 1.687 -7.798 -3.574 1.00 0.00 H new ATOM 0 HA ARG A 47 3.440 -5.526 -2.838 1.00 0.00 H new ATOM 0 HB2 ARG A 47 3.623 -8.486 -2.447 1.00 0.00 H new ATOM 0 HB3 ARG A 47 5.095 -7.701 -2.986 1.00 0.00 H new ATOM 0 HG2 ARG A 47 4.496 -6.009 -0.995 1.00 0.00 H new ATOM 0 HG3 ARG A 47 3.620 -7.402 -0.392 1.00 0.00 H new ATOM 0 HD2 ARG A 47 6.127 -8.412 -1.245 1.00 0.00 H new ATOM 0 HD3 ARG A 47 6.492 -6.904 -0.430 1.00 0.00 H new ATOM 0 HE ARG A 47 5.638 -9.366 0.806 1.00 0.00 H new ATOM 0 HH11 ARG A 47 5.326 -5.845 1.065 1.00 0.00 H new ATOM 0 HH12 ARG A 47 5.028 -5.890 2.806 1.00 0.00 H new ATOM 0 HH21 ARG A 47 5.252 -9.400 3.033 1.00 0.00 H new ATOM 0 HH22 ARG A 47 4.986 -7.891 3.912 1.00 0.00 H new ATOM 499 N PRO A 48 5.030 -5.935 -4.948 1.00 0.00 N ATOM 500 CA PRO A 48 5.604 -5.854 -6.293 1.00 0.00 C ATOM 501 C PRO A 48 6.185 -7.184 -6.771 1.00 0.00 C ATOM 502 O PRO A 48 7.354 -7.262 -7.153 1.00 0.00 O ATOM 503 CB PRO A 48 6.711 -4.817 -6.135 1.00 0.00 C ATOM 504 CG PRO A 48 7.155 -4.953 -4.721 1.00 0.00 C ATOM 505 CD PRO A 48 5.934 -5.350 -3.931 1.00 0.00 C ATOM 0 HA PRO A 48 4.853 -5.595 -7.039 1.00 0.00 H new ATOM 0 HB2 PRO A 48 7.531 -5.005 -6.828 1.00 0.00 H new ATOM 0 HB3 PRO A 48 6.344 -3.811 -6.340 1.00 0.00 H new ATOM 0 HG2 PRO A 48 7.939 -5.705 -4.630 1.00 0.00 H new ATOM 0 HG3 PRO A 48 7.569 -4.015 -4.351 1.00 0.00 H new ATOM 0 HD2 PRO A 48 6.179 -6.071 -3.151 1.00 0.00 H new ATOM 0 HD3 PRO A 48 5.479 -4.490 -3.439 1.00 0.00 H new ATOM 513 N SER A 49 5.361 -8.226 -6.764 1.00 0.00 N ATOM 514 CA SER A 49 5.795 -9.543 -7.212 1.00 0.00 C ATOM 515 C SER A 49 5.674 -9.642 -8.720 1.00 0.00 C ATOM 516 O SER A 49 6.592 -10.079 -9.413 1.00 0.00 O ATOM 517 CB SER A 49 4.967 -10.639 -6.543 1.00 0.00 C ATOM 518 OG SER A 49 5.357 -10.824 -5.193 1.00 0.00 O ATOM 0 H SER A 49 4.390 -8.184 -6.453 1.00 0.00 H new ATOM 0 HA SER A 49 6.839 -9.680 -6.929 1.00 0.00 H new ATOM 0 HB2 SER A 49 3.910 -10.377 -6.586 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.087 -11.574 -7.090 1.00 0.00 H new ATOM 0 HG SER A 49 4.810 -11.530 -4.788 1.00 0.00 H new ATOM 524 N GLU A 50 4.530 -9.210 -9.210 1.00 0.00 N ATOM 525 CA GLU A 50 4.238 -9.207 -10.623 1.00 0.00 C ATOM 526 C GLU A 50 4.784 -7.935 -11.259 1.00 0.00 C ATOM 527 O GLU A 50 5.291 -7.943 -12.381 1.00 0.00 O ATOM 528 CB GLU A 50 2.731 -9.299 -10.807 1.00 0.00 C ATOM 529 CG GLU A 50 1.989 -8.049 -10.385 1.00 0.00 C ATOM 530 CD GLU A 50 0.483 -8.222 -10.410 1.00 0.00 C ATOM 531 OE1 GLU A 50 -0.067 -8.490 -11.499 1.00 0.00 O ATOM 532 OE2 GLU A 50 -0.148 -8.088 -9.340 1.00 0.00 O ATOM 0 H GLU A 50 3.772 -8.849 -8.631 1.00 0.00 H new ATOM 0 HA GLU A 50 4.712 -10.059 -11.109 1.00 0.00 H new ATOM 0 HB2 GLU A 50 2.514 -9.503 -11.855 1.00 0.00 H new ATOM 0 HB3 GLU A 50 2.355 -10.146 -10.233 1.00 0.00 H new ATOM 0 HG2 GLU A 50 2.301 -7.769 -9.379 1.00 0.00 H new ATOM 0 HG3 GLU A 50 2.267 -7.227 -11.045 1.00 0.00 H new ATOM 539 N ARG A 51 4.671 -6.848 -10.510 1.00 0.00 N ATOM 540 CA ARG A 51 5.144 -5.545 -10.952 1.00 0.00 C ATOM 541 C ARG A 51 6.232 -5.034 -10.005 1.00 0.00 C ATOM 542 O ARG A 51 5.971 -4.823 -8.822 1.00 0.00 O ATOM 543 CB ARG A 51 3.981 -4.555 -10.997 1.00 0.00 C ATOM 544 CG ARG A 51 4.379 -3.154 -11.431 1.00 0.00 C ATOM 545 CD ARG A 51 3.162 -2.318 -11.802 1.00 0.00 C ATOM 546 NE ARG A 51 3.326 -1.656 -13.096 1.00 0.00 N ATOM 547 CZ ARG A 51 4.249 -0.729 -13.350 1.00 0.00 C ATOM 548 NH1 ARG A 51 5.102 -0.345 -12.406 1.00 0.00 N ATOM 549 NH2 ARG A 51 4.322 -0.183 -14.557 1.00 0.00 N ATOM 0 H ARG A 51 4.250 -6.844 -9.581 1.00 0.00 H new ATOM 0 HA ARG A 51 5.565 -5.642 -11.953 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.221 -4.934 -11.680 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.524 -4.502 -10.009 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.926 -2.664 -10.626 1.00 0.00 H new ATOM 0 HG3 ARG A 51 5.054 -3.214 -12.285 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.279 -2.956 -11.831 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.988 -1.568 -11.030 1.00 0.00 H new ATOM 0 HE ARG A 51 2.694 -1.921 -13.852 1.00 0.00 H new ATOM 0 HH11 ARG A 51 5.054 -0.761 -11.476 1.00 0.00 H new ATOM 0 HH12 ARG A 51 5.804 0.365 -12.612 1.00 0.00 H new ATOM 0 HH21 ARG A 51 3.672 -0.473 -15.288 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.028 0.527 -14.754 1.00 0.00 H new ATOM 563 N PRO A 52 7.470 -4.832 -10.495 1.00 0.00 N ATOM 564 CA PRO A 52 8.566 -4.358 -9.672 1.00 0.00 C ATOM 565 C PRO A 52 8.697 -2.848 -9.707 1.00 0.00 C ATOM 566 O PRO A 52 9.089 -2.267 -10.720 1.00 0.00 O ATOM 567 CB PRO A 52 9.774 -5.026 -10.318 1.00 0.00 C ATOM 568 CG PRO A 52 9.418 -5.152 -11.770 1.00 0.00 C ATOM 569 CD PRO A 52 7.912 -5.044 -11.879 1.00 0.00 C ATOM 0 HA PRO A 52 8.438 -4.598 -8.617 1.00 0.00 H new ATOM 0 HB2 PRO A 52 10.675 -4.428 -10.183 1.00 0.00 H new ATOM 0 HB3 PRO A 52 9.970 -6.002 -9.874 1.00 0.00 H new ATOM 0 HG2 PRO A 52 9.902 -4.368 -12.353 1.00 0.00 H new ATOM 0 HG3 PRO A 52 9.764 -6.106 -12.168 1.00 0.00 H new ATOM 0 HD2 PRO A 52 7.617 -4.216 -12.524 1.00 0.00 H new ATOM 0 HD3 PRO A 52 7.477 -5.949 -12.303 1.00 0.00 H new ATOM 577 N GLY A 53 8.361 -2.218 -8.593 1.00 0.00 N ATOM 578 CA GLY A 53 8.438 -0.777 -8.505 1.00 0.00 C ATOM 579 C GLY A 53 7.125 -0.128 -8.134 1.00 0.00 C ATOM 580 O GLY A 53 7.051 1.089 -8.027 1.00 0.00 O ATOM 0 H GLY A 53 8.035 -2.682 -7.745 1.00 0.00 H new ATOM 0 HA2 GLY A 53 9.191 -0.505 -7.765 1.00 0.00 H new ATOM 0 HA3 GLY A 53 8.774 -0.379 -9.463 1.00 0.00 H new ATOM 584 N TRP A 54 6.084 -0.934 -7.982 1.00 0.00 N ATOM 585 CA TRP A 54 4.756 -0.451 -7.657 1.00 0.00 C ATOM 586 C TRP A 54 4.270 -0.884 -6.262 1.00 0.00 C ATOM 587 O TRP A 54 4.799 -1.824 -5.670 1.00 0.00 O ATOM 588 CB TRP A 54 3.789 -0.941 -8.728 1.00 0.00 C ATOM 589 CG TRP A 54 3.160 -2.277 -8.440 1.00 0.00 C ATOM 590 CD1 TRP A 54 3.745 -3.351 -7.839 1.00 0.00 C ATOM 591 CD2 TRP A 54 1.821 -2.650 -8.719 1.00 0.00 C ATOM 592 NE1 TRP A 54 2.839 -4.386 -7.743 1.00 0.00 N ATOM 593 CE2 TRP A 54 1.647 -3.975 -8.283 1.00 0.00 C ATOM 594 CE3 TRP A 54 0.757 -1.984 -9.302 1.00 0.00 C ATOM 595 CZ2 TRP A 54 0.436 -4.648 -8.419 1.00 0.00 C ATOM 596 CZ3 TRP A 54 -0.449 -2.646 -9.441 1.00 0.00 C ATOM 597 CH2 TRP A 54 -0.600 -3.969 -9.002 1.00 0.00 C ATOM 0 H TRP A 54 6.141 -1.947 -8.082 1.00 0.00 H new ATOM 0 HA TRP A 54 4.796 0.638 -7.633 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.998 -0.201 -8.851 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.320 -1.001 -9.678 1.00 0.00 H new ATOM 0 HD1 TRP A 54 4.766 -3.386 -7.490 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.024 -5.304 -7.338 1.00 0.00 H new ATOM 0 HE3 TRP A 54 0.867 -0.965 -9.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.318 -5.666 -8.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.287 -2.137 -9.894 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.553 -4.462 -9.126 1.00 0.00 H new ATOM 608 N CYS A 55 3.223 -0.208 -5.776 1.00 0.00 N ATOM 609 CA CYS A 55 2.620 -0.533 -4.496 1.00 0.00 C ATOM 610 C CYS A 55 1.188 -0.010 -4.441 1.00 0.00 C ATOM 611 O CYS A 55 0.820 0.913 -5.157 1.00 0.00 O ATOM 612 CB CYS A 55 3.427 0.038 -3.346 1.00 0.00 C ATOM 613 SG CYS A 55 4.664 -1.093 -2.668 1.00 0.00 S ATOM 0 H CYS A 55 2.779 0.572 -6.261 1.00 0.00 H new ATOM 0 HA CYS A 55 2.610 -1.618 -4.396 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.928 0.945 -3.685 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.744 0.330 -2.549 1.00 0.00 H new ATOM 0 HG CYS A 55 5.173 -1.806 -3.629 1.00 0.00 H new ATOM 619 N LEU A 56 0.377 -0.629 -3.613 1.00 0.00 N ATOM 620 CA LEU A 56 -1.019 -0.252 -3.485 1.00 0.00 C ATOM 621 C LEU A 56 -1.326 0.321 -2.109 1.00 0.00 C ATOM 622 O LEU A 56 -0.574 0.106 -1.160 1.00 0.00 O ATOM 623 CB LEU A 56 -1.874 -1.474 -3.759 1.00 0.00 C ATOM 624 CG LEU A 56 -2.060 -1.836 -5.242 1.00 0.00 C ATOM 625 CD1 LEU A 56 -0.797 -1.557 -6.058 1.00 0.00 C ATOM 626 CD2 LEU A 56 -2.460 -3.296 -5.383 1.00 0.00 C ATOM 0 H LEU A 56 0.660 -1.403 -3.012 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.242 0.532 -4.208 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.430 -2.328 -3.248 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.857 -1.314 -3.316 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.856 -1.204 -5.636 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.970 -1.826 -7.100 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.549 -0.498 -5.993 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.029 -2.148 -5.663 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.588 -3.538 -6.438 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.682 -3.929 -4.957 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.398 -3.469 -4.855 1.00 0.00 H new ATOM 638 N VAL A 57 -2.424 1.073 -2.005 1.00 0.00 N ATOM 639 CA VAL A 57 -2.798 1.685 -0.730 1.00 0.00 C ATOM 640 C VAL A 57 -4.282 1.458 -0.397 1.00 0.00 C ATOM 641 O VAL A 57 -5.155 1.844 -1.155 1.00 0.00 O ATOM 642 CB VAL A 57 -2.509 3.217 -0.745 1.00 0.00 C ATOM 643 CG1 VAL A 57 -1.101 3.515 -0.241 1.00 0.00 C ATOM 644 CG2 VAL A 57 -2.717 3.814 -2.131 1.00 0.00 C ATOM 0 H VAL A 57 -3.061 1.270 -2.777 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.193 1.204 0.038 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.223 3.686 -0.069 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.927 4.591 -0.262 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.996 3.151 0.781 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.373 3.017 -0.881 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.506 4.883 -2.102 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.045 3.331 -2.840 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.749 3.656 -2.444 1.00 0.00 H new ATOM 654 N ARG A 58 -4.563 0.856 0.763 1.00 0.00 N ATOM 655 CA ARG A 58 -5.942 0.609 1.191 1.00 0.00 C ATOM 656 C ARG A 58 -6.352 1.618 2.279 1.00 0.00 C ATOM 657 O ARG A 58 -5.510 2.215 2.930 1.00 0.00 O ATOM 658 CB ARG A 58 -6.072 -0.856 1.692 1.00 0.00 C ATOM 659 CG ARG A 58 -6.810 -1.064 3.028 1.00 0.00 C ATOM 660 CD ARG A 58 -8.334 -1.041 2.893 1.00 0.00 C ATOM 661 NE ARG A 58 -8.796 -1.000 1.500 1.00 0.00 N ATOM 662 CZ ARG A 58 -9.771 -1.766 0.997 1.00 0.00 C ATOM 663 NH1 ARG A 58 -10.432 -2.639 1.752 1.00 0.00 N ATOM 664 NH2 ARG A 58 -10.093 -1.649 -0.280 1.00 0.00 N ATOM 0 H ARG A 58 -3.854 0.531 1.421 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.619 0.745 0.347 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -6.587 -1.434 0.925 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.070 -1.274 1.788 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.506 -2.018 3.457 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -6.503 -0.287 3.728 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -8.748 -1.925 3.379 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -8.725 -0.173 3.423 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.341 -0.340 0.870 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -10.200 -2.737 2.740 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -11.171 -3.211 1.343 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -9.600 -0.980 -0.871 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -10.835 -2.228 -0.674 1.00 0.00 H new ATOM 678 N THR A 59 -7.647 1.793 2.507 1.00 0.00 N ATOM 679 CA THR A 59 -8.090 2.715 3.538 1.00 0.00 C ATOM 680 C THR A 59 -9.146 2.072 4.404 1.00 0.00 C ATOM 681 O THR A 59 -10.184 1.636 3.910 1.00 0.00 O ATOM 682 CB THR A 59 -8.593 4.005 2.911 1.00 0.00 C ATOM 683 OG1 THR A 59 -8.854 4.983 3.901 1.00 0.00 O ATOM 684 CG2 THR A 59 -9.847 3.832 2.087 1.00 0.00 C ATOM 0 H THR A 59 -8.395 1.318 2.002 1.00 0.00 H new ATOM 0 HA THR A 59 -7.243 2.963 4.178 1.00 0.00 H new ATOM 0 HB THR A 59 -7.790 4.325 2.246 1.00 0.00 H new ATOM 0 HG1 THR A 59 -9.175 5.804 3.473 1.00 0.00 H new ATOM 0 HG21 THR A 59 -10.145 4.795 1.672 1.00 0.00 H new ATOM 0 HG22 THR A 59 -9.655 3.131 1.275 1.00 0.00 H new ATOM 0 HG23 THR A 59 -10.647 3.446 2.719 1.00 0.00 H new ATOM 692 N THR A 60 -8.852 2.002 5.698 1.00 0.00 N ATOM 693 CA THR A 60 -9.758 1.399 6.666 1.00 0.00 C ATOM 694 C THR A 60 -10.413 2.461 7.547 1.00 0.00 C ATOM 695 O THR A 60 -11.419 2.190 8.205 1.00 0.00 O ATOM 696 CB THR A 60 -9.016 0.380 7.532 1.00 0.00 C ATOM 697 OG1 THR A 60 -7.785 0.008 6.936 1.00 0.00 O ATOM 698 CG2 THR A 60 -9.807 -0.888 7.773 1.00 0.00 C ATOM 0 H THR A 60 -7.986 2.359 6.102 1.00 0.00 H new ATOM 0 HA THR A 60 -10.544 0.886 6.112 1.00 0.00 H new ATOM 0 HB THR A 60 -8.855 0.881 8.487 1.00 0.00 H new ATOM 0 HG1 THR A 60 -7.552 -0.904 7.209 1.00 0.00 H new ATOM 0 HG21 THR A 60 -9.224 -1.568 8.394 1.00 0.00 H new ATOM 0 HG22 THR A 60 -10.740 -0.644 8.280 1.00 0.00 H new ATOM 0 HG23 THR A 60 -10.027 -1.366 6.819 1.00 0.00 H new ATOM 706 N GLU A 61 -9.858 3.677 7.549 1.00 0.00 N ATOM 707 CA GLU A 61 -10.424 4.765 8.341 1.00 0.00 C ATOM 708 C GLU A 61 -11.557 5.478 7.596 1.00 0.00 C ATOM 709 O GLU A 61 -12.043 6.517 8.037 1.00 0.00 O ATOM 710 CB GLU A 61 -9.336 5.767 8.728 1.00 0.00 C ATOM 711 CG GLU A 61 -8.279 5.190 9.656 1.00 0.00 C ATOM 712 CD GLU A 61 -7.279 6.231 10.120 1.00 0.00 C ATOM 713 OE1 GLU A 61 -7.701 7.212 10.768 1.00 0.00 O ATOM 714 OE2 GLU A 61 -6.075 6.066 9.835 1.00 0.00 O ATOM 0 H GLU A 61 -9.026 3.928 7.016 1.00 0.00 H new ATOM 0 HA GLU A 61 -10.844 4.327 9.246 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.852 6.133 7.822 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.801 6.627 9.210 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -8.766 4.747 10.525 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -7.750 4.387 9.143 1.00 0.00 H new ATOM 721 N ARG A 62 -11.982 4.900 6.476 1.00 0.00 N ATOM 722 CA ARG A 62 -13.052 5.440 5.678 1.00 0.00 C ATOM 723 C ARG A 62 -13.955 4.284 5.249 1.00 0.00 C ATOM 724 O ARG A 62 -13.677 3.595 4.269 1.00 0.00 O ATOM 725 CB ARG A 62 -12.455 6.181 4.469 1.00 0.00 C ATOM 726 CG ARG A 62 -13.380 6.293 3.268 1.00 0.00 C ATOM 727 CD ARG A 62 -13.166 7.592 2.504 1.00 0.00 C ATOM 728 NE ARG A 62 -14.428 8.274 2.221 1.00 0.00 N ATOM 729 CZ ARG A 62 -15.178 8.873 3.147 1.00 0.00 C ATOM 730 NH1 ARG A 62 -14.801 8.881 4.422 1.00 0.00 N ATOM 731 NH2 ARG A 62 -16.309 9.468 2.796 1.00 0.00 N ATOM 0 H ARG A 62 -11.584 4.038 6.103 1.00 0.00 H new ATOM 0 HA ARG A 62 -13.648 6.157 6.243 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -12.167 7.184 4.782 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.543 5.669 4.161 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -13.212 5.448 2.601 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -14.416 6.235 3.601 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -12.519 8.251 3.083 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -12.650 7.381 1.568 1.00 0.00 H new ATOM 0 HE ARG A 62 -14.755 8.293 1.255 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -13.931 8.426 4.699 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -15.382 9.342 5.123 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -16.604 9.467 1.820 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -16.884 9.927 3.502 1.00 0.00 H new ATOM 745 N SER A 63 -15.020 4.072 6.005 1.00 0.00 N ATOM 746 CA SER A 63 -15.952 2.989 5.724 1.00 0.00 C ATOM 747 C SER A 63 -16.991 3.406 4.677 1.00 0.00 C ATOM 748 O SER A 63 -17.592 4.473 4.795 1.00 0.00 O ATOM 749 CB SER A 63 -16.659 2.555 7.009 1.00 0.00 C ATOM 750 OG SER A 63 -17.340 1.325 6.828 1.00 0.00 O ATOM 0 H SER A 63 -15.262 4.636 6.820 1.00 0.00 H new ATOM 0 HA SER A 63 -15.380 2.152 5.324 1.00 0.00 H new ATOM 0 HB2 SER A 63 -15.930 2.455 7.813 1.00 0.00 H new ATOM 0 HB3 SER A 63 -17.368 3.325 7.315 1.00 0.00 H new ATOM 0 HG SER A 63 -17.782 1.069 7.665 1.00 0.00 H new ATOM 756 N PRO A 64 -17.227 2.576 3.630 1.00 0.00 N ATOM 757 CA PRO A 64 -16.549 1.285 3.421 1.00 0.00 C ATOM 758 C PRO A 64 -15.100 1.467 2.960 1.00 0.00 C ATOM 759 O PRO A 64 -14.768 2.474 2.335 1.00 0.00 O ATOM 760 CB PRO A 64 -17.380 0.603 2.319 1.00 0.00 C ATOM 761 CG PRO A 64 -18.586 1.465 2.128 1.00 0.00 C ATOM 762 CD PRO A 64 -18.189 2.844 2.559 1.00 0.00 C ATOM 0 HA PRO A 64 -16.492 0.704 4.342 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -16.809 0.518 1.394 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -17.664 -0.408 2.612 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -18.906 1.460 1.086 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -19.424 1.098 2.721 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -17.741 3.411 1.743 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -19.043 3.420 2.915 1.00 0.00 H new ATOM 770 N PRO A 65 -14.209 0.492 3.255 1.00 0.00 N ATOM 771 CA PRO A 65 -12.798 0.569 2.854 1.00 0.00 C ATOM 772 C PRO A 65 -12.631 0.943 1.390 1.00 0.00 C ATOM 773 O PRO A 65 -13.550 0.786 0.587 1.00 0.00 O ATOM 774 CB PRO A 65 -12.279 -0.845 3.101 1.00 0.00 C ATOM 775 CG PRO A 65 -13.146 -1.380 4.190 1.00 0.00 C ATOM 776 CD PRO A 65 -14.503 -0.756 3.990 1.00 0.00 C ATOM 0 HA PRO A 65 -12.262 1.339 3.409 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -12.350 -1.456 2.201 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -11.230 -0.836 3.398 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -13.206 -2.467 4.141 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -12.741 -1.127 5.170 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -15.164 -1.409 3.421 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -14.995 -0.554 4.941 1.00 0.00 H new ATOM 784 N GLN A 66 -11.453 1.442 1.052 1.00 0.00 N ATOM 785 CA GLN A 66 -11.153 1.843 -0.296 1.00 0.00 C ATOM 786 C GLN A 66 -9.713 1.478 -0.615 1.00 0.00 C ATOM 787 O GLN A 66 -8.921 1.262 0.296 1.00 0.00 O ATOM 788 CB GLN A 66 -11.391 3.343 -0.439 1.00 0.00 C ATOM 789 CG GLN A 66 -12.381 3.695 -1.526 1.00 0.00 C ATOM 790 CD GLN A 66 -11.915 4.847 -2.401 1.00 0.00 C ATOM 791 OE1 GLN A 66 -12.123 4.840 -3.615 1.00 0.00 O ATOM 792 NE2 GLN A 66 -11.282 5.844 -1.789 1.00 0.00 N ATOM 0 H GLN A 66 -10.685 1.577 1.710 1.00 0.00 H new ATOM 0 HA GLN A 66 -11.803 1.326 -1.002 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -11.751 3.738 0.511 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -10.442 3.835 -0.650 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -12.554 2.818 -2.150 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -13.336 3.955 -1.070 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -11.131 5.810 -0.781 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -10.948 6.643 -2.328 1.00 0.00 H new ATOM 801 N GLU A 67 -9.361 1.402 -1.891 1.00 0.00 N ATOM 802 CA GLU A 67 -8.000 1.052 -2.256 1.00 0.00 C ATOM 803 C GLU A 67 -7.476 1.934 -3.370 1.00 0.00 C ATOM 804 O GLU A 67 -8.240 2.533 -4.125 1.00 0.00 O ATOM 805 CB GLU A 67 -7.867 -0.421 -2.642 1.00 0.00 C ATOM 806 CG GLU A 67 -9.110 -1.038 -3.266 1.00 0.00 C ATOM 807 CD GLU A 67 -9.226 -0.749 -4.748 1.00 0.00 C ATOM 808 OE1 GLU A 67 -9.432 0.429 -5.109 1.00 0.00 O ATOM 809 OE2 GLU A 67 -9.111 -1.701 -5.549 1.00 0.00 O ATOM 0 H GLU A 67 -9.988 1.575 -2.677 1.00 0.00 H new ATOM 0 HA GLU A 67 -7.392 1.221 -1.367 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -7.038 -0.524 -3.342 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -7.604 -0.992 -1.751 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -9.092 -2.117 -3.111 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -9.995 -0.657 -2.756 1.00 0.00 H new ATOM 816 N GLY A 68 -6.162 2.023 -3.437 1.00 0.00 N ATOM 817 CA GLY A 68 -5.525 2.870 -4.432 1.00 0.00 C ATOM 818 C GLY A 68 -4.305 2.248 -5.073 1.00 0.00 C ATOM 819 O GLY A 68 -3.893 1.145 -4.712 1.00 0.00 O ATOM 0 H GLY A 68 -5.518 1.525 -2.822 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -6.250 3.109 -5.210 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.238 3.811 -3.964 1.00 0.00 H new ATOM 823 N LEU A 69 -3.727 2.966 -6.034 1.00 0.00 N ATOM 824 CA LEU A 69 -2.551 2.488 -6.745 1.00 0.00 C ATOM 825 C LEU A 69 -1.562 3.604 -7.057 1.00 0.00 C ATOM 826 O LEU A 69 -1.933 4.680 -7.527 1.00 0.00 O ATOM 827 CB LEU A 69 -2.971 1.786 -8.029 1.00 0.00 C ATOM 828 CG LEU A 69 -3.161 0.285 -7.881 1.00 0.00 C ATOM 829 CD1 LEU A 69 -4.552 -0.034 -7.347 1.00 0.00 C ATOM 830 CD2 LEU A 69 -2.910 -0.411 -9.207 1.00 0.00 C ATOM 0 H LEU A 69 -4.058 3.882 -6.336 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.040 1.784 -6.088 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.903 2.226 -8.383 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -2.219 1.973 -8.795 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.435 -0.088 -7.158 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.665 -1.114 -7.249 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.684 0.435 -6.372 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -5.303 0.349 -8.038 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.050 -1.485 -9.086 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -3.610 -0.036 -9.953 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -1.890 -0.212 -9.535 1.00 0.00 H new ATOM 842 N VAL A 70 -0.293 3.313 -6.801 1.00 0.00 N ATOM 843 CA VAL A 70 0.799 4.244 -7.050 1.00 0.00 C ATOM 844 C VAL A 70 2.088 3.454 -7.094 1.00 0.00 C ATOM 845 O VAL A 70 2.130 2.339 -6.581 1.00 0.00 O ATOM 846 CB VAL A 70 0.905 5.346 -5.964 1.00 0.00 C ATOM 847 CG1 VAL A 70 0.178 6.599 -6.414 1.00 0.00 C ATOM 848 CG2 VAL A 70 0.364 4.868 -4.616 1.00 0.00 C ATOM 0 H VAL A 70 0.009 2.419 -6.413 1.00 0.00 H new ATOM 0 HA VAL A 70 0.607 4.751 -7.996 1.00 0.00 H new ATOM 0 HB VAL A 70 1.962 5.577 -5.829 1.00 0.00 H new ATOM 0 HG11 VAL A 70 0.260 7.364 -5.642 1.00 0.00 H new ATOM 0 HG12 VAL A 70 0.624 6.966 -7.338 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -0.873 6.368 -6.585 1.00 0.00 H new ATOM 0 HG21 VAL A 70 0.456 5.669 -3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.685 4.592 -4.722 1.00 0.00 H new ATOM 0 HG23 VAL A 70 0.935 4.002 -4.281 1.00 0.00 H new ATOM 858 N PRO A 71 3.168 3.968 -7.687 1.00 0.00 N ATOM 859 CA PRO A 71 4.396 3.227 -7.729 1.00 0.00 C ATOM 860 C PRO A 71 5.158 3.367 -6.423 1.00 0.00 C ATOM 861 O PRO A 71 4.918 4.289 -5.645 1.00 0.00 O ATOM 862 CB PRO A 71 5.167 3.816 -8.910 1.00 0.00 C ATOM 863 CG PRO A 71 4.340 4.968 -9.411 1.00 0.00 C ATOM 864 CD PRO A 71 3.307 5.262 -8.350 1.00 0.00 C ATOM 0 HA PRO A 71 4.234 2.156 -7.855 1.00 0.00 H new ATOM 0 HB2 PRO A 71 6.157 4.151 -8.601 1.00 0.00 H new ATOM 0 HB3 PRO A 71 5.312 3.071 -9.692 1.00 0.00 H new ATOM 0 HG2 PRO A 71 4.966 5.842 -9.593 1.00 0.00 H new ATOM 0 HG3 PRO A 71 3.861 4.716 -10.357 1.00 0.00 H new ATOM 0 HD2 PRO A 71 3.640 6.038 -7.661 1.00 0.00 H new ATOM 0 HD3 PRO A 71 2.365 5.601 -8.782 1.00 0.00 H new ATOM 872 N SER A 72 6.067 2.435 -6.185 1.00 0.00 N ATOM 873 CA SER A 72 6.880 2.408 -4.973 1.00 0.00 C ATOM 874 C SER A 72 7.404 3.799 -4.592 1.00 0.00 C ATOM 875 O SER A 72 7.644 4.077 -3.419 1.00 0.00 O ATOM 876 CB SER A 72 8.053 1.443 -5.170 1.00 0.00 C ATOM 877 OG SER A 72 9.093 1.695 -4.242 1.00 0.00 O ATOM 0 H SER A 72 6.265 1.670 -6.830 1.00 0.00 H new ATOM 0 HA SER A 72 6.246 2.068 -4.154 1.00 0.00 H new ATOM 0 HB2 SER A 72 7.704 0.417 -5.057 1.00 0.00 H new ATOM 0 HB3 SER A 72 8.438 1.539 -6.185 1.00 0.00 H new ATOM 0 HG SER A 72 9.959 1.511 -4.663 1.00 0.00 H new ATOM 883 N SER A 73 7.573 4.672 -5.584 1.00 0.00 N ATOM 884 CA SER A 73 8.059 6.026 -5.330 1.00 0.00 C ATOM 885 C SER A 73 7.183 6.735 -4.297 1.00 0.00 C ATOM 886 O SER A 73 7.681 7.504 -3.475 1.00 0.00 O ATOM 887 CB SER A 73 8.087 6.833 -6.630 1.00 0.00 C ATOM 888 OG SER A 73 8.948 6.235 -7.583 1.00 0.00 O ATOM 0 H SER A 73 7.382 4.467 -6.565 1.00 0.00 H new ATOM 0 HA SER A 73 9.072 5.953 -4.933 1.00 0.00 H new ATOM 0 HB2 SER A 73 7.079 6.904 -7.040 1.00 0.00 H new ATOM 0 HB3 SER A 73 8.419 7.850 -6.423 1.00 0.00 H new ATOM 0 HG SER A 73 8.947 6.769 -8.405 1.00 0.00 H new ATOM 894 N THR A 74 5.880 6.465 -4.341 1.00 0.00 N ATOM 895 CA THR A 74 4.932 7.069 -3.407 1.00 0.00 C ATOM 896 C THR A 74 4.518 6.068 -2.334 1.00 0.00 C ATOM 897 O THR A 74 3.535 6.291 -1.641 1.00 0.00 O ATOM 898 CB THR A 74 3.679 7.579 -4.149 1.00 0.00 C ATOM 899 OG1 THR A 74 2.510 6.851 -3.809 1.00 0.00 O ATOM 900 CG2 THR A 74 3.807 7.521 -5.642 1.00 0.00 C ATOM 0 H THR A 74 5.455 5.829 -5.016 1.00 0.00 H new ATOM 0 HA THR A 74 5.429 7.914 -2.931 1.00 0.00 H new ATOM 0 HB THR A 74 3.593 8.616 -3.826 1.00 0.00 H new ATOM 0 HG1 THR A 74 2.389 6.861 -2.837 1.00 0.00 H new ATOM 0 HG21 THR A 74 2.891 7.894 -6.100 1.00 0.00 H new ATOM 0 HG22 THR A 74 4.649 8.137 -5.959 1.00 0.00 H new ATOM 0 HG23 THR A 74 3.974 6.490 -5.953 1.00 0.00 H new ATOM 908 N LEU A 75 5.241 4.962 -2.214 1.00 0.00 N ATOM 909 CA LEU A 75 4.907 3.954 -1.239 1.00 0.00 C ATOM 910 C LEU A 75 6.156 3.367 -0.602 1.00 0.00 C ATOM 911 O LEU A 75 7.099 2.973 -1.284 1.00 0.00 O ATOM 912 CB LEU A 75 4.102 2.854 -1.903 1.00 0.00 C ATOM 913 CG LEU A 75 2.771 3.313 -2.519 1.00 0.00 C ATOM 914 CD1 LEU A 75 2.807 3.228 -4.041 1.00 0.00 C ATOM 915 CD2 LEU A 75 1.603 2.501 -1.963 1.00 0.00 C ATOM 0 H LEU A 75 6.060 4.748 -2.783 1.00 0.00 H new ATOM 0 HA LEU A 75 4.315 4.421 -0.452 1.00 0.00 H new ATOM 0 HB2 LEU A 75 4.710 2.399 -2.685 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.897 2.078 -1.166 1.00 0.00 H new ATOM 0 HG LEU A 75 2.624 4.357 -2.244 1.00 0.00 H new ATOM 0 HD11 LEU A 75 1.851 3.559 -4.447 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.604 3.866 -4.422 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.992 2.197 -4.344 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.673 2.845 -2.415 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.750 1.446 -2.195 1.00 0.00 H new ATOM 0 HD23 LEU A 75 1.551 2.631 -0.882 1.00 0.00 H new ATOM 927 N CYS A 76 6.140 3.310 0.712 1.00 0.00 N ATOM 928 CA CYS A 76 7.257 2.767 1.476 1.00 0.00 C ATOM 929 C CYS A 76 7.479 1.303 1.121 1.00 0.00 C ATOM 930 O CYS A 76 6.632 0.453 1.394 1.00 0.00 O ATOM 931 CB CYS A 76 6.996 2.909 2.976 1.00 0.00 C ATOM 932 SG CYS A 76 8.470 3.293 3.949 1.00 0.00 S ATOM 0 H CYS A 76 5.360 3.635 1.284 1.00 0.00 H new ATOM 0 HA CYS A 76 8.155 3.330 1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 76 6.256 3.694 3.132 1.00 0.00 H new ATOM 0 HB3 CYS A 76 6.560 1.982 3.347 1.00 0.00 H new ATOM 0 HG CYS A 76 8.147 3.396 5.204 1.00 0.00 H new ATOM 938 N ILE A 77 8.618 1.015 0.500 1.00 0.00 N ATOM 939 CA ILE A 77 8.941 -0.348 0.095 1.00 0.00 C ATOM 940 C ILE A 77 10.147 -0.889 0.859 1.00 0.00 C ATOM 941 O ILE A 77 10.206 -2.071 1.198 1.00 0.00 O ATOM 942 CB ILE A 77 9.196 -0.422 -1.428 1.00 0.00 C ATOM 943 CG1 ILE A 77 10.517 0.261 -1.810 1.00 0.00 C ATOM 944 CG2 ILE A 77 8.040 0.229 -2.173 1.00 0.00 C ATOM 945 CD1 ILE A 77 11.717 -0.656 -1.727 1.00 0.00 C ATOM 0 H ILE A 77 9.331 1.706 0.267 1.00 0.00 H new ATOM 0 HA ILE A 77 8.081 -0.972 0.338 1.00 0.00 H new ATOM 0 HB ILE A 77 9.269 -1.472 -1.710 1.00 0.00 H new ATOM 0 HG12 ILE A 77 10.436 0.649 -2.825 1.00 0.00 H new ATOM 0 HG13 ILE A 77 10.677 1.116 -1.154 1.00 0.00 H new ATOM 0 HG21 ILE A 77 8.223 0.175 -3.246 1.00 0.00 H new ATOM 0 HG22 ILE A 77 7.114 -0.294 -1.936 1.00 0.00 H new ATOM 0 HG23 ILE A 77 7.955 1.273 -1.871 1.00 0.00 H new ATOM 0 HD11 ILE A 77 12.615 -0.107 -2.010 1.00 0.00 H new ATOM 0 HD12 ILE A 77 11.824 -1.024 -0.707 1.00 0.00 H new ATOM 0 HD13 ILE A 77 11.578 -1.499 -2.404 1.00 0.00 H new ATOM 957 N SER A 78 11.103 -0.012 1.119 1.00 0.00 N ATOM 958 CA SER A 78 12.315 -0.386 1.840 1.00 0.00 C ATOM 959 C SER A 78 12.354 0.266 3.219 1.00 0.00 C ATOM 960 O SER A 78 12.810 -0.339 4.188 1.00 0.00 O ATOM 961 CB SER A 78 13.554 0.018 1.039 1.00 0.00 C ATOM 962 OG SER A 78 13.994 -1.044 0.209 1.00 0.00 O ATOM 0 H SER A 78 11.065 0.969 0.841 1.00 0.00 H new ATOM 0 HA SER A 78 12.309 -1.468 1.970 1.00 0.00 H new ATOM 0 HB2 SER A 78 13.327 0.891 0.428 1.00 0.00 H new ATOM 0 HB3 SER A 78 14.354 0.306 1.721 1.00 0.00 H new ATOM 0 HG SER A 78 14.786 -0.760 -0.294 1.00 0.00 H new ATOM 968 N HIS A 79 11.873 1.502 3.298 1.00 0.00 N ATOM 969 CA HIS A 79 11.857 2.235 4.559 1.00 0.00 C ATOM 970 C HIS A 79 13.272 2.417 5.100 1.00 0.00 C ATOM 971 O HIS A 79 13.671 1.762 6.063 1.00 0.00 O ATOM 972 CB HIS A 79 10.991 1.502 5.587 1.00 0.00 C ATOM 973 CG HIS A 79 10.721 2.306 6.821 1.00 0.00 C ATOM 974 ND1 HIS A 79 9.977 1.831 7.882 1.00 0.00 N ATOM 975 CD2 HIS A 79 11.101 3.560 7.163 1.00 0.00 C ATOM 976 CE1 HIS A 79 9.911 2.758 8.820 1.00 0.00 C ATOM 977 NE2 HIS A 79 10.584 3.816 8.408 1.00 0.00 N ATOM 0 H HIS A 79 11.490 2.017 2.505 1.00 0.00 H new ATOM 0 HA HIS A 79 11.431 3.221 4.374 1.00 0.00 H new ATOM 0 HB2 HIS A 79 10.042 1.231 5.124 1.00 0.00 H new ATOM 0 HB3 HIS A 79 11.485 0.572 5.869 1.00 0.00 H new ATOM 0 HD2 HIS A 79 11.699 4.233 6.567 1.00 0.00 H new ATOM 0 HE1 HIS A 79 9.394 2.666 9.764 1.00 0.00 H new ATOM 0 HE2 HIS A 79 10.701 4.684 8.931 1.00 0.00 H new ATOM 986 N SER A 80 14.029 3.309 4.468 1.00 0.00 N ATOM 987 CA SER A 80 15.402 3.577 4.883 1.00 0.00 C ATOM 988 C SER A 80 15.447 4.080 6.322 1.00 0.00 C ATOM 989 O SER A 80 14.446 4.554 6.857 1.00 0.00 O ATOM 990 CB SER A 80 16.047 4.603 3.950 1.00 0.00 C ATOM 991 OG SER A 80 15.924 4.209 2.595 1.00 0.00 O ATOM 0 H SER A 80 13.715 3.858 3.668 1.00 0.00 H new ATOM 0 HA SER A 80 15.962 2.643 4.827 1.00 0.00 H new ATOM 0 HB2 SER A 80 15.576 5.576 4.093 1.00 0.00 H new ATOM 0 HB3 SER A 80 17.101 4.718 4.204 1.00 0.00 H new ATOM 0 HG SER A 80 16.343 4.882 2.019 1.00 0.00 H new TER 997 SER A 80