USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 483 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 54 LYS NZ :NH3+ -122:sc= 0.212 (180deg=0) USER MOD Set 1.2: A 58 ASN : amide:sc= -1.25 K(o=-1,f=-1.7) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 74:sc= 1.22 USER MOD Single : A 12 MET CE :methyl -108:sc= -0.121 (180deg=-3.13!) USER MOD Single : A 14 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.593) USER MOD Single : A 16 ASN : amide:sc= -0.49! C(o=-0.49!,f=-5!) USER MOD Single : A 17 GLN : amide:sc= -0.0194 X(o=-0.019,f=-0.096) USER MOD Single : A 20 SER OG : rot -77:sc= 0.832 USER MOD Single : A 21 THR OG1 : rot -39:sc= 0.457 USER MOD Single : A 23 SER OG : rot 180:sc=-0.00989 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -1.32 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 163:sc= -0.144 (180deg=-0.665) USER MOD Single : A 48 LYS NZ :NH3+ -151:sc= -0.31 (180deg=-1.86!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 MET CE :methyl 162:sc= -2.32 (180deg=-3.48!) USER MOD Single : A 55 TYR OH : rot -168:sc= -0.0484 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.041 -5.872 7.142 1.00 0.00 N ATOM 2 CA GLY A 1 -13.113 -4.720 7.220 1.00 0.00 C ATOM 3 C GLY A 1 -11.688 -5.165 7.454 1.00 0.00 C ATOM 4 O GLY A 1 -11.408 -5.873 8.423 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.009 -5.528 6.981 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.759 -6.492 6.356 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.007 -6.406 8.034 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.168 -4.145 6.295 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.424 -4.056 8.027 1.00 0.00 H new ATOM 10 N ALA A 2 -10.785 -4.746 6.579 1.00 0.00 N ATOM 11 CA ALA A 2 -9.385 -5.126 6.680 1.00 0.00 C ATOM 12 C ALA A 2 -8.637 -4.146 7.575 1.00 0.00 C ATOM 13 O ALA A 2 -7.863 -3.319 7.100 1.00 0.00 O ATOM 14 CB ALA A 2 -8.754 -5.183 5.295 1.00 0.00 C ATOM 0 H ALA A 2 -11.000 -4.140 5.787 1.00 0.00 H new ATOM 0 HA ALA A 2 -9.319 -6.118 7.128 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -7.706 -5.469 5.384 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -9.280 -5.918 4.686 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -8.824 -4.203 4.823 1.00 0.00 H new ATOM 20 N MET A 3 -8.864 -4.260 8.877 1.00 0.00 N ATOM 21 CA MET A 3 -8.340 -3.301 9.843 1.00 0.00 C ATOM 22 C MET A 3 -6.838 -3.459 10.017 1.00 0.00 C ATOM 23 O MET A 3 -6.070 -2.551 9.703 1.00 0.00 O ATOM 24 CB MET A 3 -9.043 -3.464 11.197 1.00 0.00 C ATOM 25 CG MET A 3 -10.544 -3.237 11.136 1.00 0.00 C ATOM 26 SD MET A 3 -10.979 -1.578 10.579 1.00 0.00 S ATOM 27 CE MET A 3 -12.767 -1.671 10.611 1.00 0.00 C ATOM 0 H MET A 3 -9.412 -5.014 9.292 1.00 0.00 H new ATOM 0 HA MET A 3 -8.537 -2.301 9.457 1.00 0.00 H new ATOM 0 HB2 MET A 3 -8.851 -4.467 11.578 1.00 0.00 H new ATOM 0 HB3 MET A 3 -8.607 -2.764 11.910 1.00 0.00 H new ATOM 0 HG2 MET A 3 -10.990 -3.970 10.464 1.00 0.00 H new ATOM 0 HG3 MET A 3 -10.973 -3.408 12.123 1.00 0.00 H new ATOM 0 HE1 MET A 3 -13.187 -0.717 10.291 1.00 0.00 H new ATOM 0 HE2 MET A 3 -13.102 -2.460 9.937 1.00 0.00 H new ATOM 0 HE3 MET A 3 -13.102 -1.893 11.624 1.00 0.00 H new ATOM 37 N GLU A 4 -6.416 -4.623 10.496 1.00 0.00 N ATOM 38 CA GLU A 4 -5.001 -4.873 10.729 1.00 0.00 C ATOM 39 C GLU A 4 -4.264 -4.952 9.405 1.00 0.00 C ATOM 40 O GLU A 4 -3.101 -4.564 9.303 1.00 0.00 O ATOM 41 CB GLU A 4 -4.795 -6.153 11.528 1.00 0.00 C ATOM 42 CG GLU A 4 -5.437 -6.124 12.895 1.00 0.00 C ATOM 43 CD GLU A 4 -5.120 -7.353 13.724 1.00 0.00 C ATOM 44 OE1 GLU A 4 -5.712 -8.418 13.462 1.00 0.00 O ATOM 45 OE2 GLU A 4 -4.281 -7.257 14.642 1.00 0.00 O ATOM 0 H GLU A 4 -7.030 -5.404 10.729 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.598 -4.045 11.312 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.200 -6.993 10.963 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.726 -6.332 11.642 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.101 -5.235 13.429 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.518 -6.038 12.781 1.00 0.00 H new ATOM 52 N ALA A 5 -4.964 -5.434 8.387 1.00 0.00 N ATOM 53 CA ALA A 5 -4.417 -5.506 7.044 1.00 0.00 C ATOM 54 C ALA A 5 -4.074 -4.112 6.525 1.00 0.00 C ATOM 55 O ALA A 5 -3.007 -3.901 5.954 1.00 0.00 O ATOM 56 CB ALA A 5 -5.398 -6.199 6.114 1.00 0.00 C ATOM 0 H ALA A 5 -5.919 -5.783 8.470 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.497 -6.090 7.075 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.976 -6.247 5.110 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.590 -7.209 6.475 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.333 -5.639 6.088 1.00 0.00 H new ATOM 62 N GLU A 6 -4.982 -3.160 6.739 1.00 0.00 N ATOM 63 CA GLU A 6 -4.735 -1.769 6.375 1.00 0.00 C ATOM 64 C GLU A 6 -3.540 -1.222 7.143 1.00 0.00 C ATOM 65 O GLU A 6 -2.654 -0.592 6.572 1.00 0.00 O ATOM 66 CB GLU A 6 -5.960 -0.923 6.690 1.00 0.00 C ATOM 67 CG GLU A 6 -5.848 0.513 6.221 1.00 0.00 C ATOM 68 CD GLU A 6 -7.017 1.366 6.666 1.00 0.00 C ATOM 69 OE1 GLU A 6 -8.033 1.420 5.946 1.00 0.00 O ATOM 70 OE2 GLU A 6 -6.920 1.998 7.742 1.00 0.00 O ATOM 0 H GLU A 6 -5.894 -3.329 7.163 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.525 -1.727 5.306 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.834 -1.380 6.226 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.129 -0.932 7.767 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.923 0.944 6.603 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.783 0.532 5.133 1.00 0.00 H new ATOM 77 N LYS A 7 -3.536 -1.469 8.445 1.00 0.00 N ATOM 78 CA LYS A 7 -2.459 -1.010 9.321 1.00 0.00 C ATOM 79 C LYS A 7 -1.099 -1.507 8.839 1.00 0.00 C ATOM 80 O LYS A 7 -0.154 -0.725 8.708 1.00 0.00 O ATOM 81 CB LYS A 7 -2.702 -1.468 10.754 1.00 0.00 C ATOM 82 CG LYS A 7 -4.004 -0.956 11.339 1.00 0.00 C ATOM 83 CD LYS A 7 -4.157 -1.374 12.788 1.00 0.00 C ATOM 84 CE LYS A 7 -3.127 -0.684 13.666 1.00 0.00 C ATOM 85 NZ LYS A 7 -3.138 -1.216 15.050 1.00 0.00 N ATOM 0 H LYS A 7 -4.271 -1.989 8.924 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.453 0.080 9.292 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.703 -2.558 10.784 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.875 -1.133 11.380 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.036 0.131 11.266 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.842 -1.339 10.757 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.160 -1.129 13.137 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.046 -2.455 12.872 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.135 -0.815 13.234 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.326 0.387 13.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.422 -0.720 15.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.077 -1.068 15.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.923 -2.233 15.033 1.00 0.00 H new ATOM 99 N GLU A 8 -1.003 -2.803 8.563 1.00 0.00 N ATOM 100 CA GLU A 8 0.235 -3.387 8.055 1.00 0.00 C ATOM 101 C GLU A 8 0.571 -2.836 6.674 1.00 0.00 C ATOM 102 O GLU A 8 1.739 -2.702 6.316 1.00 0.00 O ATOM 103 CB GLU A 8 0.131 -4.911 7.997 1.00 0.00 C ATOM 104 CG GLU A 8 0.066 -5.569 9.365 1.00 0.00 C ATOM 105 CD GLU A 8 -0.026 -7.079 9.290 1.00 0.00 C ATOM 106 OE1 GLU A 8 0.993 -7.733 8.980 1.00 0.00 O ATOM 107 OE2 GLU A 8 -1.117 -7.626 9.555 1.00 0.00 O ATOM 0 H GLU A 8 -1.766 -3.469 8.682 1.00 0.00 H new ATOM 0 HA GLU A 8 1.037 -3.116 8.742 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.758 -5.185 7.429 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.990 -5.305 7.454 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.951 -5.292 9.938 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.798 -5.184 9.907 1.00 0.00 H new ATOM 114 N PHE A 9 -0.463 -2.505 5.914 1.00 0.00 N ATOM 115 CA PHE A 9 -0.300 -1.977 4.564 1.00 0.00 C ATOM 116 C PHE A 9 0.287 -0.569 4.623 1.00 0.00 C ATOM 117 O PHE A 9 1.182 -0.233 3.854 1.00 0.00 O ATOM 118 CB PHE A 9 -1.675 -1.964 3.883 1.00 0.00 C ATOM 119 CG PHE A 9 -1.669 -1.851 2.380 1.00 0.00 C ATOM 120 CD1 PHE A 9 -1.037 -0.802 1.728 1.00 0.00 C ATOM 121 CD2 PHE A 9 -2.340 -2.792 1.622 1.00 0.00 C ATOM 122 CE1 PHE A 9 -1.080 -0.699 0.348 1.00 0.00 C ATOM 123 CE2 PHE A 9 -2.380 -2.701 0.246 1.00 0.00 C ATOM 124 CZ PHE A 9 -1.753 -1.653 -0.394 1.00 0.00 C ATOM 0 H PHE A 9 -1.434 -2.594 6.212 1.00 0.00 H new ATOM 0 HA PHE A 9 0.385 -2.602 3.992 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.202 -2.878 4.156 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.250 -1.131 4.287 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.506 -0.058 2.303 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.841 -3.612 2.115 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.589 0.125 -0.148 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.902 -3.451 -0.330 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.787 -1.577 -1.471 1.00 0.00 H new ATOM 134 N ILE A 10 -0.172 0.228 5.580 1.00 0.00 N ATOM 135 CA ILE A 10 0.336 1.585 5.747 1.00 0.00 C ATOM 136 C ILE A 10 1.734 1.551 6.344 1.00 0.00 C ATOM 137 O ILE A 10 2.608 2.332 5.966 1.00 0.00 O ATOM 138 CB ILE A 10 -0.588 2.418 6.657 1.00 0.00 C ATOM 139 CG1 ILE A 10 -1.990 2.489 6.059 1.00 0.00 C ATOM 140 CG2 ILE A 10 -0.029 3.822 6.865 1.00 0.00 C ATOM 141 CD1 ILE A 10 -2.064 3.264 4.759 1.00 0.00 C ATOM 0 H ILE A 10 -0.893 -0.040 6.250 1.00 0.00 H new ATOM 0 HA ILE A 10 0.368 2.052 4.763 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.642 1.928 7.629 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.353 1.476 5.888 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.661 2.950 6.784 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.700 4.389 7.511 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.954 3.757 7.331 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.059 4.325 5.902 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.092 3.270 4.397 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.733 4.289 4.927 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.420 2.792 4.017 1.00 0.00 H new ATOM 153 N THR A 11 1.949 0.613 7.253 1.00 0.00 N ATOM 154 CA THR A 11 3.260 0.424 7.856 1.00 0.00 C ATOM 155 C THR A 11 4.265 -0.042 6.808 1.00 0.00 C ATOM 156 O THR A 11 5.439 0.314 6.844 1.00 0.00 O ATOM 157 CB THR A 11 3.197 -0.593 9.015 1.00 0.00 C ATOM 158 OG1 THR A 11 2.158 -0.222 9.934 1.00 0.00 O ATOM 159 CG2 THR A 11 4.525 -0.659 9.755 1.00 0.00 C ATOM 0 H THR A 11 1.232 -0.030 7.590 1.00 0.00 H new ATOM 0 HA THR A 11 3.585 1.383 8.259 1.00 0.00 H new ATOM 0 HB THR A 11 2.984 -1.575 8.593 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.284 -0.418 9.536 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.454 -1.383 10.567 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.311 -0.964 9.065 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.763 0.323 10.164 1.00 0.00 H new ATOM 167 N MET A 12 3.766 -0.792 5.840 1.00 0.00 N ATOM 168 CA MET A 12 4.578 -1.311 4.763 1.00 0.00 C ATOM 169 C MET A 12 4.889 -0.189 3.798 1.00 0.00 C ATOM 170 O MET A 12 5.975 -0.122 3.227 1.00 0.00 O ATOM 171 CB MET A 12 3.834 -2.454 4.052 1.00 0.00 C ATOM 172 CG MET A 12 4.249 -2.658 2.604 1.00 0.00 C ATOM 173 SD MET A 12 3.490 -4.108 1.845 1.00 0.00 S ATOM 174 CE MET A 12 1.772 -3.607 1.812 1.00 0.00 C ATOM 0 H MET A 12 2.783 -1.056 5.783 1.00 0.00 H new ATOM 0 HA MET A 12 5.513 -1.709 5.158 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.003 -3.380 4.601 1.00 0.00 H new ATOM 0 HB3 MET A 12 2.763 -2.253 4.087 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.981 -1.772 2.028 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.333 -2.755 2.554 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.213 -4.176 2.555 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.699 -2.543 2.039 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.357 -3.796 0.822 1.00 0.00 H new ATOM 184 N LEU A 13 3.938 0.716 3.653 1.00 0.00 N ATOM 185 CA LEU A 13 4.096 1.830 2.746 1.00 0.00 C ATOM 186 C LEU A 13 5.161 2.799 3.256 1.00 0.00 C ATOM 187 O LEU A 13 5.969 3.310 2.482 1.00 0.00 O ATOM 188 CB LEU A 13 2.767 2.553 2.537 1.00 0.00 C ATOM 189 CG LEU A 13 1.766 1.855 1.603 1.00 0.00 C ATOM 190 CD1 LEU A 13 1.405 2.771 0.456 1.00 0.00 C ATOM 191 CD2 LEU A 13 2.319 0.545 1.055 1.00 0.00 C ATOM 0 H LEU A 13 3.049 0.698 4.153 1.00 0.00 H new ATOM 0 HA LEU A 13 4.425 1.437 1.784 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.293 2.691 3.509 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.974 3.547 2.140 1.00 0.00 H new ATOM 0 HG LEU A 13 0.876 1.625 2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.695 2.269 -0.201 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.955 3.683 0.847 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.305 3.022 -0.106 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.580 0.084 0.400 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.231 0.742 0.491 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.542 -0.130 1.881 1.00 0.00 H new ATOM 203 N LYS A 14 5.190 3.015 4.565 1.00 0.00 N ATOM 204 CA LYS A 14 6.196 3.885 5.158 1.00 0.00 C ATOM 205 C LYS A 14 7.559 3.204 5.180 1.00 0.00 C ATOM 206 O LYS A 14 8.595 3.858 5.045 1.00 0.00 O ATOM 207 CB LYS A 14 5.790 4.325 6.561 1.00 0.00 C ATOM 208 CG LYS A 14 4.844 5.512 6.551 1.00 0.00 C ATOM 209 CD LYS A 14 3.526 5.185 7.209 1.00 0.00 C ATOM 210 CE LYS A 14 3.698 4.874 8.685 1.00 0.00 C ATOM 211 NZ LYS A 14 2.399 4.802 9.403 1.00 0.00 N ATOM 0 H LYS A 14 4.535 2.604 5.230 1.00 0.00 H new ATOM 0 HA LYS A 14 6.270 4.777 4.536 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.314 3.490 7.076 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.684 4.582 7.130 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.309 6.352 7.067 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.668 5.828 5.523 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.842 6.025 7.091 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.071 4.331 6.708 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.224 3.926 8.795 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.322 5.640 9.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.557 4.944 10.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.763 5.542 9.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.967 3.869 9.247 1.00 0.00 H new ATOM 225 N GLU A 15 7.553 1.884 5.335 1.00 0.00 N ATOM 226 CA GLU A 15 8.763 1.096 5.291 1.00 0.00 C ATOM 227 C GLU A 15 9.356 1.055 3.884 1.00 0.00 C ATOM 228 O GLU A 15 10.538 0.774 3.710 1.00 0.00 O ATOM 229 CB GLU A 15 8.454 -0.309 5.779 1.00 0.00 C ATOM 230 CG GLU A 15 8.537 -0.457 7.280 1.00 0.00 C ATOM 231 CD GLU A 15 8.293 -1.877 7.745 1.00 0.00 C ATOM 232 OE1 GLU A 15 9.052 -2.782 7.340 1.00 0.00 O ATOM 233 OE2 GLU A 15 7.328 -2.100 8.508 1.00 0.00 O ATOM 0 H GLU A 15 6.706 1.338 5.494 1.00 0.00 H new ATOM 0 HA GLU A 15 9.507 1.559 5.940 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.453 -0.588 5.449 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.149 -1.008 5.314 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.521 -0.133 7.618 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.806 0.204 7.746 1.00 0.00 H new ATOM 240 N ASN A 16 8.533 1.337 2.883 1.00 0.00 N ATOM 241 CA ASN A 16 8.991 1.340 1.496 1.00 0.00 C ATOM 242 C ASN A 16 9.111 2.754 0.953 1.00 0.00 C ATOM 243 O ASN A 16 9.178 2.954 -0.260 1.00 0.00 O ATOM 244 CB ASN A 16 8.065 0.503 0.618 1.00 0.00 C ATOM 245 CG ASN A 16 8.327 -0.980 0.779 1.00 0.00 C ATOM 246 OD1 ASN A 16 9.173 -1.545 0.096 1.00 0.00 O ATOM 247 ND2 ASN A 16 7.605 -1.622 1.682 1.00 0.00 N ATOM 0 H ASN A 16 7.546 1.566 3.003 1.00 0.00 H new ATOM 0 HA ASN A 16 9.984 0.891 1.476 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.028 0.719 0.874 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.201 0.785 -0.426 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.743 -2.622 1.829 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.910 -1.117 2.232 1.00 0.00 H new ATOM 254 N GLN A 17 9.149 3.728 1.866 1.00 0.00 N ATOM 255 CA GLN A 17 9.350 5.131 1.511 1.00 0.00 C ATOM 256 C GLN A 17 8.352 5.620 0.460 1.00 0.00 C ATOM 257 O GLN A 17 8.666 6.498 -0.350 1.00 0.00 O ATOM 258 CB GLN A 17 10.776 5.314 1.022 1.00 0.00 C ATOM 259 CG GLN A 17 11.774 5.464 2.151 1.00 0.00 C ATOM 260 CD GLN A 17 11.723 6.830 2.803 1.00 0.00 C ATOM 261 OE1 GLN A 17 10.996 7.051 3.772 1.00 0.00 O ATOM 262 NE2 GLN A 17 12.490 7.762 2.266 1.00 0.00 N ATOM 0 H GLN A 17 9.042 3.565 2.867 1.00 0.00 H new ATOM 0 HA GLN A 17 9.177 5.735 2.401 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.056 4.458 0.408 1.00 0.00 H new ATOM 0 HB3 GLN A 17 10.825 6.195 0.382 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.581 4.700 2.904 1.00 0.00 H new ATOM 0 HG3 GLN A 17 12.779 5.287 1.767 1.00 0.00 H new ATOM 0 HE21 GLN A 17 13.078 7.538 1.463 1.00 0.00 H new ATOM 0 HE22 GLN A 17 12.494 8.705 2.654 1.00 0.00 H new ATOM 271 N VAL A 18 7.155 5.050 0.479 1.00 0.00 N ATOM 272 CA VAL A 18 6.135 5.388 -0.497 1.00 0.00 C ATOM 273 C VAL A 18 5.638 6.815 -0.287 1.00 0.00 C ATOM 274 O VAL A 18 5.422 7.251 0.846 1.00 0.00 O ATOM 275 CB VAL A 18 4.940 4.414 -0.430 1.00 0.00 C ATOM 276 CG1 VAL A 18 3.893 4.772 -1.471 1.00 0.00 C ATOM 277 CG2 VAL A 18 5.406 2.977 -0.615 1.00 0.00 C ATOM 0 H VAL A 18 6.868 4.350 1.163 1.00 0.00 H new ATOM 0 HA VAL A 18 6.594 5.306 -1.482 1.00 0.00 H new ATOM 0 HB VAL A 18 4.486 4.504 0.557 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.060 4.072 -1.405 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.531 5.784 -1.290 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.335 4.717 -2.466 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.548 2.307 -0.564 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.890 2.874 -1.586 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.114 2.720 0.173 1.00 0.00 H new ATOM 287 N ASP A 19 5.479 7.542 -1.383 1.00 0.00 N ATOM 288 CA ASP A 19 4.954 8.895 -1.338 1.00 0.00 C ATOM 289 C ASP A 19 4.184 9.177 -2.612 1.00 0.00 C ATOM 290 O ASP A 19 3.755 8.254 -3.303 1.00 0.00 O ATOM 291 CB ASP A 19 6.077 9.919 -1.175 1.00 0.00 C ATOM 292 CG ASP A 19 5.612 11.245 -0.601 1.00 0.00 C ATOM 293 OD1 ASP A 19 5.548 11.365 0.638 1.00 0.00 O ATOM 294 OD2 ASP A 19 5.320 12.171 -1.386 1.00 0.00 O ATOM 0 H ASP A 19 5.709 7.212 -2.321 1.00 0.00 H new ATOM 0 HA ASP A 19 4.292 8.980 -0.476 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.847 9.501 -0.526 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.540 10.095 -2.146 1.00 0.00 H new ATOM 299 N SER A 20 4.066 10.437 -2.944 1.00 0.00 N ATOM 300 CA SER A 20 3.281 10.858 -4.097 1.00 0.00 C ATOM 301 C SER A 20 4.014 10.543 -5.405 1.00 0.00 C ATOM 302 O SER A 20 3.418 10.541 -6.485 1.00 0.00 O ATOM 303 CB SER A 20 2.974 12.350 -3.986 1.00 0.00 C ATOM 304 OG SER A 20 4.133 13.079 -3.629 1.00 0.00 O ATOM 0 H SER A 20 4.505 11.203 -2.432 1.00 0.00 H new ATOM 0 HA SER A 20 2.343 10.303 -4.109 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.587 12.717 -4.936 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.195 12.511 -3.241 1.00 0.00 H new ATOM 0 HG SER A 20 4.305 12.971 -2.670 1.00 0.00 H new ATOM 310 N THR A 21 5.307 10.254 -5.294 1.00 0.00 N ATOM 311 CA THR A 21 6.127 9.919 -6.452 1.00 0.00 C ATOM 312 C THR A 21 5.974 8.439 -6.815 1.00 0.00 C ATOM 313 O THR A 21 6.533 7.959 -7.802 1.00 0.00 O ATOM 314 CB THR A 21 7.613 10.252 -6.189 1.00 0.00 C ATOM 315 OG1 THR A 21 8.402 9.999 -7.362 1.00 0.00 O ATOM 316 CG2 THR A 21 8.153 9.445 -5.016 1.00 0.00 C ATOM 0 H THR A 21 5.811 10.245 -4.408 1.00 0.00 H new ATOM 0 HA THR A 21 5.781 10.521 -7.292 1.00 0.00 H new ATOM 0 HB THR A 21 7.679 11.311 -5.940 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.087 9.179 -7.797 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.200 9.698 -4.852 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.579 9.678 -4.119 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.067 8.381 -5.236 1.00 0.00 H new ATOM 324 N TRP A 22 5.212 7.721 -6.007 1.00 0.00 N ATOM 325 CA TRP A 22 4.910 6.323 -6.274 1.00 0.00 C ATOM 326 C TRP A 22 3.612 6.209 -7.069 1.00 0.00 C ATOM 327 O TRP A 22 2.595 6.792 -6.697 1.00 0.00 O ATOM 328 CB TRP A 22 4.755 5.553 -4.964 1.00 0.00 C ATOM 329 CG TRP A 22 6.002 4.920 -4.413 1.00 0.00 C ATOM 330 CD1 TRP A 22 7.150 5.532 -3.995 1.00 0.00 C ATOM 331 CD2 TRP A 22 6.183 3.526 -4.167 1.00 0.00 C ATOM 332 NE1 TRP A 22 8.034 4.587 -3.513 1.00 0.00 N ATOM 333 CE2 TRP A 22 7.454 3.347 -3.609 1.00 0.00 C ATOM 334 CE3 TRP A 22 5.382 2.410 -4.373 1.00 0.00 C ATOM 335 CZ2 TRP A 22 7.929 2.081 -3.249 1.00 0.00 C ATOM 336 CZ3 TRP A 22 5.843 1.176 -4.019 1.00 0.00 C ATOM 337 CH2 TRP A 22 7.101 1.012 -3.460 1.00 0.00 C ATOM 0 H TRP A 22 4.788 8.086 -5.154 1.00 0.00 H new ATOM 0 HA TRP A 22 5.733 5.900 -6.850 1.00 0.00 H new ATOM 0 HB2 TRP A 22 4.356 6.234 -4.212 1.00 0.00 H new ATOM 0 HB3 TRP A 22 4.011 4.770 -5.113 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.338 6.595 -4.036 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.966 4.779 -3.146 1.00 0.00 H new ATOM 0 HE3 TRP A 22 4.401 2.519 -4.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 8.912 1.952 -2.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 5.216 0.311 -4.177 1.00 0.00 H new ATOM 0 HH2 TRP A 22 7.434 0.022 -3.186 1.00 0.00 H new ATOM 348 N SER A 23 3.654 5.483 -8.172 1.00 0.00 N ATOM 349 CA SER A 23 2.447 5.138 -8.905 1.00 0.00 C ATOM 350 C SER A 23 1.992 3.755 -8.462 1.00 0.00 C ATOM 351 O SER A 23 2.699 3.086 -7.704 1.00 0.00 O ATOM 352 CB SER A 23 2.728 5.148 -10.408 1.00 0.00 C ATOM 353 OG SER A 23 3.776 4.248 -10.730 1.00 0.00 O ATOM 0 H SER A 23 4.514 5.119 -8.582 1.00 0.00 H new ATOM 0 HA SER A 23 1.663 5.867 -8.699 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.825 4.872 -10.953 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.997 6.155 -10.726 1.00 0.00 H new ATOM 0 HG SER A 23 3.939 4.268 -11.696 1.00 0.00 H new ATOM 359 N PHE A 24 0.839 3.291 -8.933 1.00 0.00 N ATOM 360 CA PHE A 24 0.402 1.958 -8.555 1.00 0.00 C ATOM 361 C PHE A 24 1.011 0.940 -9.517 1.00 0.00 C ATOM 362 O PHE A 24 0.729 -0.261 -9.467 1.00 0.00 O ATOM 363 CB PHE A 24 -1.124 1.928 -8.642 1.00 0.00 C ATOM 364 CG PHE A 24 -1.788 0.804 -7.909 1.00 0.00 C ATOM 365 CD1 PHE A 24 -2.038 0.909 -6.556 1.00 0.00 C ATOM 366 CD2 PHE A 24 -2.188 -0.346 -8.575 1.00 0.00 C ATOM 367 CE1 PHE A 24 -2.672 -0.104 -5.875 1.00 0.00 C ATOM 368 CE2 PHE A 24 -2.821 -1.368 -7.896 1.00 0.00 C ATOM 369 CZ PHE A 24 -3.064 -1.245 -6.544 1.00 0.00 C ATOM 0 H PHE A 24 0.211 3.800 -9.556 1.00 0.00 H new ATOM 0 HA PHE A 24 0.721 1.711 -7.543 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.511 2.870 -8.255 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.410 1.873 -9.692 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.732 1.798 -6.025 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.002 -0.442 -9.635 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.863 -0.006 -4.817 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.125 -2.261 -8.422 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.561 -2.041 -6.009 1.00 0.00 H new ATOM 379 N SER A 25 2.008 1.417 -10.240 1.00 0.00 N ATOM 380 CA SER A 25 2.834 0.573 -11.065 1.00 0.00 C ATOM 381 C SER A 25 4.030 0.175 -10.239 1.00 0.00 C ATOM 382 O SER A 25 4.545 -0.924 -10.356 1.00 0.00 O ATOM 383 CB SER A 25 3.262 1.305 -12.343 1.00 0.00 C ATOM 384 OG SER A 25 3.889 0.421 -13.258 1.00 0.00 O ATOM 0 H SER A 25 2.263 2.404 -10.267 1.00 0.00 H new ATOM 0 HA SER A 25 2.282 -0.311 -11.383 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.390 1.760 -12.813 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.946 2.114 -12.089 1.00 0.00 H new ATOM 0 HG SER A 25 4.150 0.915 -14.063 1.00 0.00 H new ATOM 390 N ARG A 26 4.440 1.094 -9.374 1.00 0.00 N ATOM 391 CA ARG A 26 5.527 0.856 -8.445 1.00 0.00 C ATOM 392 C ARG A 26 5.058 -0.094 -7.357 1.00 0.00 C ATOM 393 O ARG A 26 5.820 -0.909 -6.846 1.00 0.00 O ATOM 394 CB ARG A 26 5.970 2.180 -7.827 1.00 0.00 C ATOM 395 CG ARG A 26 7.375 2.173 -7.288 1.00 0.00 C ATOM 396 CD ARG A 26 7.852 3.591 -7.053 1.00 0.00 C ATOM 397 NE ARG A 26 9.306 3.674 -6.993 1.00 0.00 N ATOM 398 CZ ARG A 26 9.987 4.784 -6.714 1.00 0.00 C ATOM 399 NH1 ARG A 26 9.349 5.935 -6.533 1.00 0.00 N ATOM 400 NH2 ARG A 26 11.313 4.746 -6.646 1.00 0.00 N ATOM 0 H ARG A 26 4.026 2.023 -9.300 1.00 0.00 H new ATOM 0 HA ARG A 26 6.371 0.411 -8.972 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.886 2.965 -8.579 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.285 2.438 -7.019 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.412 1.610 -6.355 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.039 1.670 -7.991 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.485 4.234 -7.852 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.428 3.967 -6.121 1.00 0.00 H new ATOM 0 HE ARG A 26 9.838 2.824 -7.177 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.332 5.972 -6.607 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.876 6.782 -6.320 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.807 3.868 -6.807 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.837 5.595 -6.433 1.00 0.00 H new ATOM 414 N ILE A 27 3.784 0.024 -7.011 1.00 0.00 N ATOM 415 CA ILE A 27 3.165 -0.868 -6.047 1.00 0.00 C ATOM 416 C ILE A 27 3.123 -2.296 -6.589 1.00 0.00 C ATOM 417 O ILE A 27 3.356 -3.252 -5.857 1.00 0.00 O ATOM 418 CB ILE A 27 1.749 -0.381 -5.674 1.00 0.00 C ATOM 419 CG1 ILE A 27 1.849 0.967 -4.955 1.00 0.00 C ATOM 420 CG2 ILE A 27 1.029 -1.404 -4.805 1.00 0.00 C ATOM 421 CD1 ILE A 27 0.528 1.507 -4.462 1.00 0.00 C ATOM 0 H ILE A 27 3.157 0.735 -7.388 1.00 0.00 H new ATOM 0 HA ILE A 27 3.770 -0.863 -5.141 1.00 0.00 H new ATOM 0 HB ILE A 27 1.166 -0.259 -6.587 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.526 0.864 -4.107 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.296 1.695 -5.632 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.034 -1.035 -4.557 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.942 -2.345 -5.347 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.595 -1.565 -3.888 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.689 2.464 -3.965 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.147 1.646 -5.307 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.087 0.802 -3.757 1.00 0.00 H new ATOM 433 N ILE A 28 2.848 -2.453 -7.874 1.00 0.00 N ATOM 434 CA ILE A 28 2.927 -3.783 -8.471 1.00 0.00 C ATOM 435 C ILE A 28 4.386 -4.208 -8.715 1.00 0.00 C ATOM 436 O ILE A 28 4.764 -5.335 -8.403 1.00 0.00 O ATOM 437 CB ILE A 28 2.137 -3.853 -9.800 1.00 0.00 C ATOM 438 CG1 ILE A 28 0.666 -3.495 -9.561 1.00 0.00 C ATOM 439 CG2 ILE A 28 2.257 -5.242 -10.420 1.00 0.00 C ATOM 440 CD1 ILE A 28 -0.162 -3.447 -10.827 1.00 0.00 C ATOM 0 H ILE A 28 2.576 -1.704 -8.510 1.00 0.00 H new ATOM 0 HA ILE A 28 2.478 -4.474 -7.758 1.00 0.00 H new ATOM 0 HB ILE A 28 2.561 -3.130 -10.497 1.00 0.00 H new ATOM 0 HG12 ILE A 28 0.230 -4.225 -8.880 1.00 0.00 H new ATOM 0 HG13 ILE A 28 0.613 -2.525 -9.066 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.696 -5.273 -11.354 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.306 -5.462 -10.620 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.856 -5.984 -9.730 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -1.191 -3.188 -10.579 1.00 0.00 H new ATOM 0 HD12 ILE A 28 0.249 -2.696 -11.502 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -0.141 -4.422 -11.313 1.00 0.00 H new ATOM 452 N SER A 29 5.207 -3.301 -9.241 1.00 0.00 N ATOM 453 CA SER A 29 6.553 -3.654 -9.691 1.00 0.00 C ATOM 454 C SER A 29 7.525 -3.880 -8.535 1.00 0.00 C ATOM 455 O SER A 29 8.367 -4.778 -8.596 1.00 0.00 O ATOM 456 CB SER A 29 7.109 -2.559 -10.605 1.00 0.00 C ATOM 457 OG SER A 29 7.275 -1.335 -9.909 1.00 0.00 O ATOM 0 H SER A 29 4.965 -2.318 -9.366 1.00 0.00 H new ATOM 0 HA SER A 29 6.461 -4.594 -10.235 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.067 -2.878 -11.015 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.435 -2.411 -11.448 1.00 0.00 H new ATOM 0 HG SER A 29 7.633 -0.657 -10.520 1.00 0.00 H new ATOM 463 N GLU A 30 7.415 -3.082 -7.483 1.00 0.00 N ATOM 464 CA GLU A 30 8.340 -3.186 -6.365 1.00 0.00 C ATOM 465 C GLU A 30 7.653 -3.747 -5.134 1.00 0.00 C ATOM 466 O GLU A 30 8.203 -4.579 -4.424 1.00 0.00 O ATOM 467 CB GLU A 30 8.863 -1.793 -6.002 1.00 0.00 C ATOM 468 CG GLU A 30 9.660 -1.101 -7.089 1.00 0.00 C ATOM 469 CD GLU A 30 11.100 -1.559 -7.135 1.00 0.00 C ATOM 470 OE1 GLU A 30 11.620 -1.996 -6.085 1.00 0.00 O ATOM 471 OE2 GLU A 30 11.726 -1.461 -8.213 1.00 0.00 O ATOM 0 H GLU A 30 6.701 -2.361 -7.380 1.00 0.00 H new ATOM 0 HA GLU A 30 9.150 -3.849 -6.668 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.015 -1.161 -5.737 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.488 -1.877 -5.113 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.191 -1.291 -8.055 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.630 -0.024 -6.926 1.00 0.00 H new ATOM 478 N LEU A 31 6.416 -3.352 -4.940 1.00 0.00 N ATOM 479 CA LEU A 31 5.774 -3.494 -3.645 1.00 0.00 C ATOM 480 C LEU A 31 5.102 -4.849 -3.492 1.00 0.00 C ATOM 481 O LEU A 31 4.734 -5.248 -2.390 1.00 0.00 O ATOM 482 CB LEU A 31 4.776 -2.358 -3.484 1.00 0.00 C ATOM 483 CG LEU A 31 4.454 -1.941 -2.058 1.00 0.00 C ATOM 484 CD1 LEU A 31 5.721 -1.621 -1.288 1.00 0.00 C ATOM 485 CD2 LEU A 31 3.512 -0.748 -2.053 1.00 0.00 C ATOM 0 H LEU A 31 5.830 -2.929 -5.660 1.00 0.00 H new ATOM 0 HA LEU A 31 6.527 -3.441 -2.859 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.160 -1.488 -4.017 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.846 -2.647 -3.974 1.00 0.00 H new ATOM 0 HG LEU A 31 3.959 -2.777 -1.563 1.00 0.00 H new ATOM 0 HD11 LEU A 31 5.464 -1.325 -0.271 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.361 -2.503 -1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.250 -0.805 -1.780 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.292 -0.463 -1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.982 0.089 -2.569 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.586 -1.014 -2.562 1.00 0.00 H new ATOM 497 N GLY A 32 4.969 -5.560 -4.598 1.00 0.00 N ATOM 498 CA GLY A 32 4.412 -6.892 -4.550 1.00 0.00 C ATOM 499 C GLY A 32 5.462 -7.928 -4.181 1.00 0.00 C ATOM 500 O GLY A 32 5.134 -9.055 -3.817 1.00 0.00 O ATOM 0 H GLY A 32 5.237 -5.238 -5.528 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.601 -6.921 -3.823 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.980 -7.141 -5.519 1.00 0.00 H new ATOM 504 N THR A 33 6.737 -7.548 -4.278 1.00 0.00 N ATOM 505 CA THR A 33 7.829 -8.469 -3.977 1.00 0.00 C ATOM 506 C THR A 33 8.722 -7.969 -2.841 1.00 0.00 C ATOM 507 O THR A 33 9.347 -8.774 -2.148 1.00 0.00 O ATOM 508 CB THR A 33 8.693 -8.745 -5.213 1.00 0.00 C ATOM 509 OG1 THR A 33 9.017 -7.513 -5.872 1.00 0.00 O ATOM 510 CG2 THR A 33 7.980 -9.679 -6.179 1.00 0.00 C ATOM 0 H THR A 33 7.036 -6.615 -4.561 1.00 0.00 H new ATOM 0 HA THR A 33 7.353 -9.396 -3.656 1.00 0.00 H new ATOM 0 HB THR A 33 9.612 -9.230 -4.884 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.570 -7.699 -6.659 1.00 0.00 H new ATOM 0 HG21 THR A 33 8.615 -9.858 -7.047 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.770 -10.626 -5.681 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.044 -9.223 -6.502 1.00 0.00 H new ATOM 518 N ARG A 34 8.791 -6.649 -2.654 1.00 0.00 N ATOM 519 CA ARG A 34 9.597 -6.072 -1.578 1.00 0.00 C ATOM 520 C ARG A 34 9.172 -6.619 -0.220 1.00 0.00 C ATOM 521 O ARG A 34 10.015 -6.907 0.633 1.00 0.00 O ATOM 522 CB ARG A 34 9.502 -4.542 -1.570 1.00 0.00 C ATOM 523 CG ARG A 34 10.350 -3.862 -2.615 1.00 0.00 C ATOM 524 CD ARG A 34 10.290 -2.353 -2.447 1.00 0.00 C ATOM 525 NE ARG A 34 11.161 -1.669 -3.383 1.00 0.00 N ATOM 526 CZ ARG A 34 12.058 -0.750 -3.040 1.00 0.00 C ATOM 527 NH1 ARG A 34 12.144 -0.337 -1.782 1.00 0.00 N ATOM 528 NH2 ARG A 34 12.859 -0.238 -3.964 1.00 0.00 N ATOM 0 H ARG A 34 8.302 -5.964 -3.230 1.00 0.00 H new ATOM 0 HA ARG A 34 10.633 -6.356 -1.764 1.00 0.00 H new ATOM 0 HB2 ARG A 34 8.462 -4.254 -1.719 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.796 -4.177 -0.586 1.00 0.00 H new ATOM 0 HG2 ARG A 34 11.382 -4.203 -2.533 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.002 -4.137 -3.610 1.00 0.00 H new ATOM 0 HD2 ARG A 34 9.265 -2.012 -2.590 1.00 0.00 H new ATOM 0 HD3 ARG A 34 10.574 -2.090 -1.428 1.00 0.00 H new ATOM 0 HE ARG A 34 11.080 -1.909 -4.371 1.00 0.00 H new ATOM 0 HH11 ARG A 34 11.520 -0.725 -1.074 1.00 0.00 H new ATOM 0 HH12 ARG A 34 12.834 0.368 -1.523 1.00 0.00 H new ATOM 0 HH21 ARG A 34 12.785 -0.550 -4.932 1.00 0.00 H new ATOM 0 HH22 ARG A 34 13.549 0.468 -3.706 1.00 0.00 H new ATOM 542 N ASP A 35 7.866 -6.772 -0.027 1.00 0.00 N ATOM 543 CA ASP A 35 7.346 -7.291 1.227 1.00 0.00 C ATOM 544 C ASP A 35 6.009 -7.990 1.000 1.00 0.00 C ATOM 545 O ASP A 35 5.111 -7.439 0.365 1.00 0.00 O ATOM 546 CB ASP A 35 7.186 -6.160 2.243 1.00 0.00 C ATOM 547 CG ASP A 35 7.046 -6.668 3.665 1.00 0.00 C ATOM 548 OD1 ASP A 35 6.003 -7.265 3.996 1.00 0.00 O ATOM 549 OD2 ASP A 35 7.973 -6.445 4.470 1.00 0.00 O ATOM 0 H ASP A 35 7.154 -6.545 -0.721 1.00 0.00 H new ATOM 0 HA ASP A 35 8.055 -8.018 1.622 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.049 -5.497 2.181 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.309 -5.567 1.985 1.00 0.00 H new ATOM 554 N PRO A 36 5.870 -9.222 1.511 1.00 0.00 N ATOM 555 CA PRO A 36 4.664 -10.043 1.340 1.00 0.00 C ATOM 556 C PRO A 36 3.426 -9.477 2.041 1.00 0.00 C ATOM 557 O PRO A 36 2.348 -10.068 1.970 1.00 0.00 O ATOM 558 CB PRO A 36 5.045 -11.392 1.961 1.00 0.00 C ATOM 559 CG PRO A 36 6.529 -11.368 2.071 1.00 0.00 C ATOM 560 CD PRO A 36 6.898 -9.931 2.272 1.00 0.00 C ATOM 0 HA PRO A 36 4.384 -10.095 0.288 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.580 -11.520 2.938 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.710 -12.221 1.337 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.869 -11.980 2.906 1.00 0.00 H new ATOM 0 HG3 PRO A 36 6.995 -11.769 1.171 1.00 0.00 H new ATOM 0 HD2 PRO A 36 6.884 -9.654 3.326 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.899 -9.715 1.899 1.00 0.00 H new ATOM 568 N ARG A 37 3.572 -8.347 2.725 1.00 0.00 N ATOM 569 CA ARG A 37 2.432 -7.686 3.342 1.00 0.00 C ATOM 570 C ARG A 37 1.391 -7.261 2.309 1.00 0.00 C ATOM 571 O ARG A 37 0.221 -7.075 2.651 1.00 0.00 O ATOM 572 CB ARG A 37 2.887 -6.497 4.161 1.00 0.00 C ATOM 573 CG ARG A 37 3.297 -6.898 5.554 1.00 0.00 C ATOM 574 CD ARG A 37 3.875 -5.738 6.317 1.00 0.00 C ATOM 575 NE ARG A 37 5.242 -5.442 5.894 1.00 0.00 N ATOM 576 CZ ARG A 37 6.017 -4.509 6.439 1.00 0.00 C ATOM 577 NH1 ARG A 37 5.579 -3.777 7.455 1.00 0.00 N ATOM 578 NH2 ARG A 37 7.252 -4.331 5.989 1.00 0.00 N ATOM 0 H ARG A 37 4.464 -7.873 2.865 1.00 0.00 H new ATOM 0 HA ARG A 37 1.955 -8.408 4.005 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.725 -6.012 3.661 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.082 -5.765 4.216 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.433 -7.292 6.089 1.00 0.00 H new ATOM 0 HG3 ARG A 37 4.032 -7.701 5.500 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.250 -4.857 6.170 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.864 -5.962 7.384 1.00 0.00 H new ATOM 0 HE ARG A 37 5.629 -5.990 5.126 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.640 -3.928 7.825 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.181 -3.064 7.866 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.605 -4.909 5.227 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.848 -3.616 6.405 1.00 0.00 H new ATOM 592 N TYR A 38 1.799 -7.127 1.043 1.00 0.00 N ATOM 593 CA TYR A 38 0.861 -6.823 -0.026 1.00 0.00 C ATOM 594 C TYR A 38 -0.070 -8.014 -0.252 1.00 0.00 C ATOM 595 O TYR A 38 -1.152 -7.879 -0.826 1.00 0.00 O ATOM 596 CB TYR A 38 1.632 -6.486 -1.309 1.00 0.00 C ATOM 597 CG TYR A 38 0.770 -5.944 -2.431 1.00 0.00 C ATOM 598 CD1 TYR A 38 0.309 -4.636 -2.409 1.00 0.00 C ATOM 599 CD2 TYR A 38 0.428 -6.742 -3.517 1.00 0.00 C ATOM 600 CE1 TYR A 38 -0.471 -4.136 -3.435 1.00 0.00 C ATOM 601 CE2 TYR A 38 -0.351 -6.249 -4.547 1.00 0.00 C ATOM 602 CZ TYR A 38 -0.798 -4.946 -4.502 1.00 0.00 C ATOM 603 OH TYR A 38 -1.580 -4.452 -5.524 1.00 0.00 O ATOM 0 H TYR A 38 2.768 -7.225 0.741 1.00 0.00 H new ATOM 0 HA TYR A 38 0.257 -5.960 0.254 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.404 -5.753 -1.073 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.141 -7.384 -1.659 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.564 -3.997 -1.576 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.777 -7.763 -3.556 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -0.823 -3.115 -3.401 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.608 -6.882 -5.383 1.00 0.00 H new ATOM 0 HH TYR A 38 -1.717 -5.150 -6.198 1.00 0.00 H new ATOM 613 N TRP A 39 0.354 -9.176 0.232 1.00 0.00 N ATOM 614 CA TRP A 39 -0.386 -10.413 0.034 1.00 0.00 C ATOM 615 C TRP A 39 -1.120 -10.831 1.302 1.00 0.00 C ATOM 616 O TRP A 39 -2.019 -11.668 1.252 1.00 0.00 O ATOM 617 CB TRP A 39 0.558 -11.521 -0.421 1.00 0.00 C ATOM 618 CG TRP A 39 1.363 -11.115 -1.608 1.00 0.00 C ATOM 619 CD1 TRP A 39 2.721 -11.018 -1.687 1.00 0.00 C ATOM 620 CD2 TRP A 39 0.853 -10.707 -2.880 1.00 0.00 C ATOM 621 NE1 TRP A 39 3.087 -10.594 -2.937 1.00 0.00 N ATOM 622 CE2 TRP A 39 1.960 -10.391 -3.687 1.00 0.00 C ATOM 623 CE3 TRP A 39 -0.432 -10.583 -3.416 1.00 0.00 C ATOM 624 CZ2 TRP A 39 1.823 -9.959 -5.002 1.00 0.00 C ATOM 625 CZ3 TRP A 39 -0.567 -10.149 -4.721 1.00 0.00 C ATOM 626 CH2 TRP A 39 0.556 -9.841 -5.501 1.00 0.00 C ATOM 0 H TRP A 39 1.214 -9.285 0.769 1.00 0.00 H new ATOM 0 HA TRP A 39 -1.133 -10.239 -0.741 1.00 0.00 H new ATOM 0 HB2 TRP A 39 1.227 -11.786 0.398 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -0.020 -12.413 -0.662 1.00 0.00 H new ATOM 0 HD1 TRP A 39 3.406 -11.242 -0.883 1.00 0.00 H new ATOM 0 HE1 TRP A 39 4.045 -10.452 -3.257 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -1.302 -10.822 -2.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 2.687 -9.725 -5.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -1.554 -10.045 -5.147 1.00 0.00 H new ATOM 0 HH2 TRP A 39 0.417 -9.503 -6.517 1.00 0.00 H new ATOM 637 N MET A 40 -0.717 -10.264 2.437 1.00 0.00 N ATOM 638 CA MET A 40 -1.387 -10.518 3.696 1.00 0.00 C ATOM 639 C MET A 40 -2.840 -10.064 3.602 1.00 0.00 C ATOM 640 O MET A 40 -3.749 -10.718 4.118 1.00 0.00 O ATOM 641 CB MET A 40 -0.655 -9.798 4.821 1.00 0.00 C ATOM 642 CG MET A 40 -1.446 -9.752 6.102 1.00 0.00 C ATOM 643 SD MET A 40 -1.776 -11.389 6.790 1.00 0.00 S ATOM 644 CE MET A 40 -0.112 -12.015 7.017 1.00 0.00 C ATOM 0 H MET A 40 0.074 -9.624 2.503 1.00 0.00 H new ATOM 0 HA MET A 40 -1.376 -11.586 3.913 1.00 0.00 H new ATOM 0 HB2 MET A 40 0.297 -10.297 5.006 1.00 0.00 H new ATOM 0 HB3 MET A 40 -0.426 -8.780 4.505 1.00 0.00 H new ATOM 0 HG2 MET A 40 -0.902 -9.159 6.837 1.00 0.00 H new ATOM 0 HG3 MET A 40 -2.393 -9.244 5.919 1.00 0.00 H new ATOM 0 HE1 MET A 40 -0.133 -12.866 7.697 1.00 0.00 H new ATOM 0 HE2 MET A 40 0.293 -12.329 6.055 1.00 0.00 H new ATOM 0 HE3 MET A 40 0.518 -11.231 7.437 1.00 0.00 H new ATOM 654 N VAL A 41 -3.047 -8.944 2.925 1.00 0.00 N ATOM 655 CA VAL A 41 -4.384 -8.493 2.597 1.00 0.00 C ATOM 656 C VAL A 41 -4.756 -9.001 1.207 1.00 0.00 C ATOM 657 O VAL A 41 -3.920 -9.018 0.301 1.00 0.00 O ATOM 658 CB VAL A 41 -4.496 -6.953 2.652 1.00 0.00 C ATOM 659 CG1 VAL A 41 -3.508 -6.295 1.702 1.00 0.00 C ATOM 660 CG2 VAL A 41 -5.920 -6.507 2.358 1.00 0.00 C ATOM 0 H VAL A 41 -2.302 -8.332 2.593 1.00 0.00 H new ATOM 0 HA VAL A 41 -5.076 -8.895 3.337 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.243 -6.633 3.663 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.611 -5.212 1.763 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.493 -6.579 1.979 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.711 -6.622 0.682 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -5.977 -5.419 2.402 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.209 -6.846 1.363 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.596 -6.936 3.098 1.00 0.00 H new ATOM 670 N ASP A 42 -5.996 -9.438 1.055 1.00 0.00 N ATOM 671 CA ASP A 42 -6.468 -10.016 -0.178 1.00 0.00 C ATOM 672 C ASP A 42 -6.464 -9.009 -1.308 1.00 0.00 C ATOM 673 O ASP A 42 -6.691 -7.810 -1.111 1.00 0.00 O ATOM 674 CB ASP A 42 -7.859 -10.597 0.014 1.00 0.00 C ATOM 675 CG ASP A 42 -8.766 -9.719 0.854 1.00 0.00 C ATOM 676 OD1 ASP A 42 -8.552 -9.635 2.083 1.00 0.00 O ATOM 677 OD2 ASP A 42 -9.701 -9.111 0.291 1.00 0.00 O ATOM 0 H ASP A 42 -6.701 -9.398 1.791 1.00 0.00 H new ATOM 0 HA ASP A 42 -5.782 -10.817 -0.454 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -8.318 -10.752 -0.962 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -7.774 -11.576 0.486 1.00 0.00 H new ATOM 682 N ASP A 43 -6.180 -9.523 -2.487 1.00 0.00 N ATOM 683 CA ASP A 43 -5.948 -8.700 -3.662 1.00 0.00 C ATOM 684 C ASP A 43 -7.213 -7.999 -4.126 1.00 0.00 C ATOM 685 O ASP A 43 -8.052 -8.576 -4.823 1.00 0.00 O ATOM 686 CB ASP A 43 -5.373 -9.565 -4.787 1.00 0.00 C ATOM 687 CG ASP A 43 -5.223 -8.820 -6.099 1.00 0.00 C ATOM 688 OD1 ASP A 43 -4.530 -7.785 -6.131 1.00 0.00 O ATOM 689 OD2 ASP A 43 -5.788 -9.283 -7.112 1.00 0.00 O ATOM 0 H ASP A 43 -6.103 -10.525 -2.661 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.232 -7.923 -3.393 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -4.399 -9.947 -4.481 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -6.021 -10.428 -4.939 1.00 0.00 H new ATOM 694 N ASP A 44 -7.348 -6.754 -3.699 1.00 0.00 N ATOM 695 CA ASP A 44 -8.364 -5.864 -4.225 1.00 0.00 C ATOM 696 C ASP A 44 -7.683 -4.632 -4.791 1.00 0.00 C ATOM 697 O ASP A 44 -7.331 -3.715 -4.048 1.00 0.00 O ATOM 698 CB ASP A 44 -9.349 -5.463 -3.130 1.00 0.00 C ATOM 699 CG ASP A 44 -10.597 -4.813 -3.695 1.00 0.00 C ATOM 700 OD1 ASP A 44 -10.498 -3.702 -4.254 1.00 0.00 O ATOM 701 OD2 ASP A 44 -11.685 -5.410 -3.581 1.00 0.00 O ATOM 0 H ASP A 44 -6.757 -6.335 -2.980 1.00 0.00 H new ATOM 0 HA ASP A 44 -8.923 -6.375 -5.009 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -9.629 -6.345 -2.554 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -8.862 -4.774 -2.440 1.00 0.00 H new ATOM 706 N PRO A 45 -7.481 -4.598 -6.107 1.00 0.00 N ATOM 707 CA PRO A 45 -6.741 -3.524 -6.771 1.00 0.00 C ATOM 708 C PRO A 45 -7.378 -2.163 -6.572 1.00 0.00 C ATOM 709 O PRO A 45 -6.685 -1.152 -6.499 1.00 0.00 O ATOM 710 CB PRO A 45 -6.793 -3.917 -8.243 1.00 0.00 C ATOM 711 CG PRO A 45 -7.046 -5.376 -8.234 1.00 0.00 C ATOM 712 CD PRO A 45 -7.939 -5.611 -7.065 1.00 0.00 C ATOM 0 HA PRO A 45 -5.732 -3.425 -6.371 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -7.584 -3.381 -8.768 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -5.857 -3.681 -8.749 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -7.518 -5.699 -9.162 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -6.116 -5.936 -8.138 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -8.990 -5.479 -7.324 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -7.833 -6.621 -6.670 1.00 0.00 H new ATOM 720 N LEU A 46 -8.695 -2.137 -6.474 1.00 0.00 N ATOM 721 CA LEU A 46 -9.408 -0.889 -6.325 1.00 0.00 C ATOM 722 C LEU A 46 -9.272 -0.350 -4.907 1.00 0.00 C ATOM 723 O LEU A 46 -9.103 0.852 -4.716 1.00 0.00 O ATOM 724 CB LEU A 46 -10.872 -1.082 -6.701 1.00 0.00 C ATOM 725 CG LEU A 46 -11.227 -0.754 -8.156 1.00 0.00 C ATOM 726 CD1 LEU A 46 -10.904 0.698 -8.469 1.00 0.00 C ATOM 727 CD2 LEU A 46 -10.496 -1.682 -9.115 1.00 0.00 C ATOM 0 H LEU A 46 -9.288 -2.966 -6.495 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.970 -0.152 -6.998 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -11.147 -2.118 -6.503 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -11.482 -0.459 -6.047 1.00 0.00 H new ATOM 0 HG LEU A 46 -12.298 -0.906 -8.287 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.162 0.913 -9.506 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.478 1.349 -7.810 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -9.839 0.875 -8.316 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -10.764 -1.430 -10.141 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -9.420 -1.568 -8.983 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -10.779 -2.714 -8.909 1.00 0.00 H new ATOM 739 N TRP A 47 -9.299 -1.234 -3.916 1.00 0.00 N ATOM 740 CA TRP A 47 -9.064 -0.821 -2.538 1.00 0.00 C ATOM 741 C TRP A 47 -7.592 -0.505 -2.330 1.00 0.00 C ATOM 742 O TRP A 47 -7.254 0.415 -1.597 1.00 0.00 O ATOM 743 CB TRP A 47 -9.510 -1.888 -1.535 1.00 0.00 C ATOM 744 CG TRP A 47 -9.189 -1.521 -0.113 1.00 0.00 C ATOM 745 CD1 TRP A 47 -9.846 -0.618 0.668 1.00 0.00 C ATOM 746 CD2 TRP A 47 -8.118 -2.034 0.688 1.00 0.00 C ATOM 747 NE1 TRP A 47 -9.262 -0.552 1.911 1.00 0.00 N ATOM 748 CE2 TRP A 47 -8.199 -1.412 1.948 1.00 0.00 C ATOM 749 CE3 TRP A 47 -7.104 -2.964 0.463 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -7.303 -1.692 2.977 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -6.214 -3.239 1.483 1.00 0.00 C ATOM 752 CH2 TRP A 47 -6.319 -2.607 2.727 1.00 0.00 C ATOM 0 H TRP A 47 -9.479 -2.230 -4.039 1.00 0.00 H new ATOM 0 HA TRP A 47 -9.661 0.073 -2.361 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -10.584 -2.044 -1.631 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -9.027 -2.834 -1.779 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -10.702 -0.038 0.356 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -9.571 0.042 2.681 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -7.016 -3.461 -0.492 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -7.383 -1.204 3.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.423 -3.955 1.317 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -5.609 -2.847 3.505 1.00 0.00 H new ATOM 763 N LYS A 48 -6.717 -1.265 -2.975 1.00 0.00 N ATOM 764 CA LYS A 48 -5.290 -0.984 -2.900 1.00 0.00 C ATOM 765 C LYS A 48 -5.003 0.401 -3.464 1.00 0.00 C ATOM 766 O LYS A 48 -4.134 1.110 -2.964 1.00 0.00 O ATOM 767 CB LYS A 48 -4.473 -2.036 -3.660 1.00 0.00 C ATOM 768 CG LYS A 48 -3.903 -3.150 -2.795 1.00 0.00 C ATOM 769 CD LYS A 48 -4.996 -3.928 -2.092 1.00 0.00 C ATOM 770 CE LYS A 48 -4.449 -5.167 -1.397 1.00 0.00 C ATOM 771 NZ LYS A 48 -3.772 -6.094 -2.348 1.00 0.00 N ATOM 0 H LYS A 48 -6.966 -2.071 -3.549 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.994 -1.019 -1.851 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.105 -2.480 -4.429 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.651 -1.536 -4.172 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.315 -3.827 -3.415 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.225 -2.725 -2.055 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -5.485 -3.286 -1.359 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.756 -4.223 -2.816 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.744 -4.865 -0.622 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.264 -5.692 -0.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.853 -7.070 -1.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.223 -6.023 -3.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.767 -5.837 -2.427 1.00 0.00 H new ATOM 785 N LYS A 49 -5.764 0.801 -4.475 1.00 0.00 N ATOM 786 CA LYS A 49 -5.593 2.117 -5.057 1.00 0.00 C ATOM 787 C LYS A 49 -6.254 3.179 -4.185 1.00 0.00 C ATOM 788 O LYS A 49 -5.699 4.252 -3.970 1.00 0.00 O ATOM 789 CB LYS A 49 -6.195 2.176 -6.456 1.00 0.00 C ATOM 790 CG LYS A 49 -5.397 1.442 -7.510 1.00 0.00 C ATOM 791 CD LYS A 49 -6.012 1.634 -8.881 1.00 0.00 C ATOM 792 CE LYS A 49 -6.003 0.343 -9.670 1.00 0.00 C ATOM 793 NZ LYS A 49 -6.570 0.515 -11.033 1.00 0.00 N ATOM 0 H LYS A 49 -6.498 0.236 -4.903 1.00 0.00 H new ATOM 0 HA LYS A 49 -4.523 2.313 -5.120 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.201 1.759 -6.423 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.292 3.220 -6.753 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.369 1.806 -7.513 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -5.359 0.380 -7.269 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.036 1.992 -8.776 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.461 2.400 -9.426 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.980 -0.026 -9.748 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.575 -0.413 -9.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.544 -0.394 -11.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.554 0.843 -10.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.009 1.217 -11.556 1.00 0.00 H new ATOM 807 N GLU A 50 -7.432 2.855 -3.664 1.00 0.00 N ATOM 808 CA GLU A 50 -8.189 3.781 -2.832 1.00 0.00 C ATOM 809 C GLU A 50 -7.470 4.067 -1.525 1.00 0.00 C ATOM 810 O GLU A 50 -7.385 5.216 -1.087 1.00 0.00 O ATOM 811 CB GLU A 50 -9.584 3.226 -2.552 1.00 0.00 C ATOM 812 CG GLU A 50 -10.552 3.412 -3.706 1.00 0.00 C ATOM 813 CD GLU A 50 -11.976 3.087 -3.319 1.00 0.00 C ATOM 814 OE1 GLU A 50 -12.366 1.907 -3.379 1.00 0.00 O ATOM 815 OE2 GLU A 50 -12.723 4.020 -2.956 1.00 0.00 O ATOM 0 H GLU A 50 -7.885 1.952 -3.805 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.281 4.719 -3.379 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.504 2.163 -2.323 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.989 3.714 -1.666 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.500 4.442 -4.058 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.249 2.775 -4.537 1.00 0.00 H new ATOM 822 N MET A 51 -6.938 3.025 -0.912 1.00 0.00 N ATOM 823 CA MET A 51 -6.248 3.161 0.355 1.00 0.00 C ATOM 824 C MET A 51 -4.894 3.828 0.129 1.00 0.00 C ATOM 825 O MET A 51 -4.387 4.537 0.996 1.00 0.00 O ATOM 826 CB MET A 51 -6.098 1.791 1.037 1.00 0.00 C ATOM 827 CG MET A 51 -4.866 1.001 0.625 1.00 0.00 C ATOM 828 SD MET A 51 -3.447 1.384 1.649 1.00 0.00 S ATOM 829 CE MET A 51 -4.077 0.802 3.208 1.00 0.00 C ATOM 0 H MET A 51 -6.972 2.072 -1.274 1.00 0.00 H new ATOM 0 HA MET A 51 -6.834 3.793 1.022 1.00 0.00 H new ATOM 0 HB2 MET A 51 -6.072 1.940 2.116 1.00 0.00 H new ATOM 0 HB3 MET A 51 -6.984 1.194 0.819 1.00 0.00 H new ATOM 0 HG2 MET A 51 -5.082 -0.066 0.689 1.00 0.00 H new ATOM 0 HG3 MET A 51 -4.629 1.216 -0.417 1.00 0.00 H new ATOM 0 HE1 MET A 51 -3.250 0.655 3.903 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.769 1.537 3.618 1.00 0.00 H new ATOM 0 HE3 MET A 51 -4.598 -0.144 3.060 1.00 0.00 H new ATOM 839 N PHE A 52 -4.327 3.622 -1.061 1.00 0.00 N ATOM 840 CA PHE A 52 -3.069 4.258 -1.431 1.00 0.00 C ATOM 841 C PHE A 52 -3.268 5.754 -1.628 1.00 0.00 C ATOM 842 O PHE A 52 -2.424 6.561 -1.239 1.00 0.00 O ATOM 843 CB PHE A 52 -2.520 3.618 -2.709 1.00 0.00 C ATOM 844 CG PHE A 52 -1.333 4.322 -3.304 1.00 0.00 C ATOM 845 CD1 PHE A 52 -0.168 4.495 -2.574 1.00 0.00 C ATOM 846 CD2 PHE A 52 -1.386 4.806 -4.601 1.00 0.00 C ATOM 847 CE1 PHE A 52 0.922 5.137 -3.128 1.00 0.00 C ATOM 848 CE2 PHE A 52 -0.299 5.447 -5.161 1.00 0.00 C ATOM 849 CZ PHE A 52 0.857 5.614 -4.422 1.00 0.00 C ATOM 0 H PHE A 52 -4.722 3.019 -1.783 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.349 4.112 -0.626 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -2.242 2.586 -2.492 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.316 3.584 -3.453 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.112 4.124 -1.561 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.288 4.680 -5.181 1.00 0.00 H new ATOM 0 HE1 PHE A 52 1.825 5.266 -2.549 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.352 5.817 -6.174 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.708 6.117 -4.856 1.00 0.00 H new ATOM 859 N GLU A 53 -4.405 6.128 -2.202 1.00 0.00 N ATOM 860 CA GLU A 53 -4.748 7.533 -2.348 1.00 0.00 C ATOM 861 C GLU A 53 -5.053 8.135 -0.982 1.00 0.00 C ATOM 862 O GLU A 53 -4.869 9.328 -0.765 1.00 0.00 O ATOM 863 CB GLU A 53 -5.934 7.720 -3.294 1.00 0.00 C ATOM 864 CG GLU A 53 -5.663 7.263 -4.707 1.00 0.00 C ATOM 865 CD GLU A 53 -6.794 7.587 -5.661 1.00 0.00 C ATOM 866 OE1 GLU A 53 -7.915 7.867 -5.189 1.00 0.00 O ATOM 867 OE2 GLU A 53 -6.568 7.577 -6.891 1.00 0.00 O ATOM 0 H GLU A 53 -5.101 5.480 -2.572 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.894 8.051 -2.784 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.790 7.170 -2.902 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.212 8.774 -3.310 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.747 7.733 -5.065 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.491 6.187 -4.708 1.00 0.00 H new ATOM 874 N LYS A 54 -5.493 7.294 -0.050 1.00 0.00 N ATOM 875 CA LYS A 54 -5.707 7.732 1.322 1.00 0.00 C ATOM 876 C LYS A 54 -4.370 7.937 2.005 1.00 0.00 C ATOM 877 O LYS A 54 -4.192 8.864 2.791 1.00 0.00 O ATOM 878 CB LYS A 54 -6.508 6.707 2.115 1.00 0.00 C ATOM 879 CG LYS A 54 -6.772 7.147 3.538 1.00 0.00 C ATOM 880 CD LYS A 54 -8.038 7.981 3.620 1.00 0.00 C ATOM 881 CE LYS A 54 -8.353 8.365 5.052 1.00 0.00 C ATOM 882 NZ LYS A 54 -9.572 9.212 5.159 1.00 0.00 N ATOM 0 H LYS A 54 -5.707 6.311 -0.220 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.268 8.666 1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.458 6.527 1.612 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.969 5.760 2.126 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -6.865 6.273 4.182 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.925 7.726 3.907 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -7.922 8.882 3.017 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -8.873 7.421 3.199 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -8.489 7.461 5.646 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -7.504 8.900 5.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -9.330 10.113 5.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -9.949 9.400 4.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.290 8.716 5.725 1.00 0.00 H new ATOM 896 N TYR A 55 -3.428 7.067 1.689 1.00 0.00 N ATOM 897 CA TYR A 55 -2.088 7.151 2.247 1.00 0.00 C ATOM 898 C TYR A 55 -1.406 8.444 1.817 1.00 0.00 C ATOM 899 O TYR A 55 -0.582 8.988 2.540 1.00 0.00 O ATOM 900 CB TYR A 55 -1.268 5.938 1.806 1.00 0.00 C ATOM 901 CG TYR A 55 0.187 5.984 2.211 1.00 0.00 C ATOM 902 CD1 TYR A 55 0.578 5.779 3.527 1.00 0.00 C ATOM 903 CD2 TYR A 55 1.174 6.224 1.264 1.00 0.00 C ATOM 904 CE1 TYR A 55 1.913 5.810 3.885 1.00 0.00 C ATOM 905 CE2 TYR A 55 2.506 6.260 1.615 1.00 0.00 C ATOM 906 CZ TYR A 55 2.872 6.053 2.925 1.00 0.00 C ATOM 907 OH TYR A 55 4.203 6.077 3.271 1.00 0.00 O ATOM 0 H TYR A 55 -3.567 6.289 1.045 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.159 7.154 3.335 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.720 5.038 2.224 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -1.327 5.850 0.721 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -0.171 5.593 4.282 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.893 6.385 0.234 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.203 5.645 4.912 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.260 6.450 0.865 1.00 0.00 H new ATOM 0 HH TYR A 55 4.727 6.445 2.529 1.00 0.00 H new ATOM 917 N LEU A 56 -1.757 8.931 0.639 1.00 0.00 N ATOM 918 CA LEU A 56 -1.184 10.162 0.132 1.00 0.00 C ATOM 919 C LEU A 56 -2.008 11.376 0.555 1.00 0.00 C ATOM 920 O LEU A 56 -1.465 12.459 0.776 1.00 0.00 O ATOM 921 CB LEU A 56 -1.094 10.098 -1.390 1.00 0.00 C ATOM 922 CG LEU A 56 -0.322 8.904 -1.949 1.00 0.00 C ATOM 923 CD1 LEU A 56 -0.239 8.991 -3.464 1.00 0.00 C ATOM 924 CD2 LEU A 56 1.067 8.828 -1.342 1.00 0.00 C ATOM 0 H LEU A 56 -2.436 8.492 0.017 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.185 10.272 0.555 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.105 10.079 -1.797 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.624 11.014 -1.748 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.858 7.993 -1.682 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.314 8.134 -3.848 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.245 8.992 -3.884 1.00 0.00 H new ATOM 0 HD13 LEU A 56 0.274 9.910 -3.748 1.00 0.00 H new ATOM 0 HD21 LEU A 56 1.598 7.970 -1.755 1.00 0.00 H new ATOM 0 HD22 LEU A 56 1.616 9.741 -1.574 1.00 0.00 H new ATOM 0 HD23 LEU A 56 0.986 8.718 -0.261 1.00 0.00 H new ATOM 936 N SER A 57 -3.315 11.194 0.668 1.00 0.00 N ATOM 937 CA SER A 57 -4.207 12.283 1.040 1.00 0.00 C ATOM 938 C SER A 57 -4.190 12.529 2.545 1.00 0.00 C ATOM 939 O SER A 57 -4.048 13.665 2.998 1.00 0.00 O ATOM 940 CB SER A 57 -5.628 11.976 0.573 1.00 0.00 C ATOM 941 OG SER A 57 -6.545 12.961 1.023 1.00 0.00 O ATOM 0 H SER A 57 -3.782 10.302 0.507 1.00 0.00 H new ATOM 0 HA SER A 57 -3.854 13.190 0.550 1.00 0.00 H new ATOM 0 HB2 SER A 57 -5.652 11.925 -0.516 1.00 0.00 H new ATOM 0 HB3 SER A 57 -5.931 10.997 0.945 1.00 0.00 H new ATOM 0 HG SER A 57 -7.446 12.738 0.707 1.00 0.00 H new ATOM 947 N ASN A 58 -4.332 11.464 3.316 1.00 0.00 N ATOM 948 CA ASN A 58 -4.416 11.577 4.762 1.00 0.00 C ATOM 949 C ASN A 58 -3.094 11.239 5.425 1.00 0.00 C ATOM 950 O ASN A 58 -2.658 11.958 6.326 1.00 0.00 O ATOM 951 CB ASN A 58 -5.526 10.677 5.304 1.00 0.00 C ATOM 952 CG ASN A 58 -6.815 11.434 5.573 1.00 0.00 C ATOM 953 OD1 ASN A 58 -7.591 11.068 6.453 1.00 0.00 O ATOM 954 ND2 ASN A 58 -7.057 12.491 4.811 1.00 0.00 N ATOM 0 H ASN A 58 -4.392 10.509 2.963 1.00 0.00 H new ATOM 0 HA ASN A 58 -4.653 12.614 4.999 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -5.721 9.877 4.589 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -5.188 10.205 6.226 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -7.912 13.031 4.945 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -6.389 12.764 4.090 1.00 0.00 H new ATOM 961 N ARG A 59 -2.476 10.141 4.984 1.00 0.00 N ATOM 962 CA ARG A 59 -1.154 9.731 5.484 1.00 0.00 C ATOM 963 C ARG A 59 -1.261 9.172 6.900 1.00 0.00 C ATOM 964 O ARG A 59 -1.261 9.969 7.862 1.00 0.00 O ATOM 965 CB ARG A 59 -0.155 10.903 5.461 1.00 0.00 C ATOM 966 CG ARG A 59 0.925 10.797 4.394 1.00 0.00 C ATOM 967 CD ARG A 59 1.915 9.683 4.702 1.00 0.00 C ATOM 968 NE ARG A 59 3.033 9.659 3.754 1.00 0.00 N ATOM 969 CZ ARG A 59 4.249 9.197 4.044 1.00 0.00 C ATOM 970 NH1 ARG A 59 4.517 8.733 5.256 1.00 0.00 N ATOM 971 NH2 ARG A 59 5.203 9.203 3.120 1.00 0.00 N ATOM 972 OXT ARG A 59 -1.353 7.938 7.046 1.00 0.00 O ATOM 0 H ARG A 59 -2.868 9.516 4.280 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.783 8.951 4.820 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -0.707 11.830 5.309 1.00 0.00 H new ATOM 0 HB3 ARG A 59 0.324 10.974 6.438 1.00 0.00 H new ATOM 0 HG2 ARG A 59 0.462 10.614 3.425 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.457 11.746 4.319 1.00 0.00 H new ATOM 0 HD2 ARG A 59 2.301 9.811 5.713 1.00 0.00 H new ATOM 0 HD3 ARG A 59 1.399 8.723 4.677 1.00 0.00 H new ATOM 0 HE ARG A 59 2.870 10.018 2.813 1.00 0.00 H new ATOM 0 HH11 ARG A 59 3.791 8.728 5.972 1.00 0.00 H new ATOM 0 HH12 ARG A 59 5.449 8.381 5.473 1.00 0.00 H new ATOM 0 HH21 ARG A 59 5.006 9.562 2.186 1.00 0.00 H new ATOM 0 HH22 ARG A 59 6.133 8.849 3.345 1.00 0.00 H new TER 986 ARG A 59