USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 315 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 Single : A 1 GLU N :NH3+ -132:sc= -2.9! (180deg=-6.16!) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0.087 K(o=0.087,f=-4.2!) USER MOD Single : A 16 GLN : amide:sc= -3.11 K(o=-3.1,f=-9.2!) USER MOD Single : A 19 ASN : amide:sc= -0.491 X(o=-0.49,f=-0.07) USER MOD Single : A 20 GLN : amide:sc= -0.674 X(o=-0.67,f=-0.29) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.647 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HE2:sc= -4.81! C(o=-4.8!,f=-6.4!) USER MOD Single : A 39 HIS :FLIP no HD1:sc= -1.44 F(o=-4.4!,f=-1.4) USER MOD Single : A 42 GLN : amide:sc= -0.971 X(o=-0.97,f=-0.5) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.586 -13.812 -10.037 1.00 0.00 N ATOM 2 CA GLU A 1 -12.990 -14.756 -11.024 1.00 0.00 C ATOM 3 C GLU A 1 -11.464 -14.699 -10.928 1.00 0.00 C ATOM 4 O GLU A 1 -10.811 -15.717 -10.814 1.00 0.00 O ATOM 5 CB GLU A 1 -13.427 -14.360 -12.436 1.00 0.00 C ATOM 6 CG GLU A 1 -14.204 -15.514 -13.073 1.00 0.00 C ATOM 7 CD GLU A 1 -13.405 -16.083 -14.245 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.832 -15.298 -14.983 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.378 -17.295 -14.386 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.338 -14.295 -9.505 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.849 -13.487 -9.379 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.988 -12.994 -10.538 1.00 0.00 H new ATOM 0 HA GLU A 1 -13.330 -15.769 -10.809 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.049 -13.466 -12.398 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.555 -14.116 -13.043 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -14.390 -16.293 -12.334 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -15.177 -15.164 -13.418 1.00 0.00 H new ATOM 18 N PRO A 2 -10.948 -13.502 -10.977 1.00 0.00 N ATOM 19 CA PRO A 2 -9.479 -13.348 -10.892 1.00 0.00 C ATOM 20 C PRO A 2 -8.989 -13.749 -9.497 1.00 0.00 C ATOM 21 O PRO A 2 -9.736 -14.265 -8.690 1.00 0.00 O ATOM 22 CB PRO A 2 -9.204 -11.861 -11.150 1.00 0.00 C ATOM 23 CG PRO A 2 -10.560 -11.174 -11.417 1.00 0.00 C ATOM 24 CD PRO A 2 -11.654 -12.243 -11.293 1.00 0.00 C ATOM 0 HA PRO A 2 -8.960 -13.982 -11.611 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.708 -11.409 -10.291 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.538 -11.738 -12.004 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.729 -10.369 -10.702 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.573 -10.726 -12.411 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -12.366 -11.986 -10.509 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -12.220 -12.333 -12.220 1.00 0.00 H new ATOM 32 N VAL A 3 -7.738 -13.513 -9.207 1.00 0.00 N ATOM 33 CA VAL A 3 -7.201 -13.881 -7.866 1.00 0.00 C ATOM 34 C VAL A 3 -6.299 -12.759 -7.352 1.00 0.00 C ATOM 35 O VAL A 3 -5.212 -12.998 -6.864 1.00 0.00 O ATOM 36 CB VAL A 3 -6.393 -15.176 -7.977 1.00 0.00 C ATOM 37 CG1 VAL A 3 -5.278 -14.995 -9.009 1.00 0.00 C ATOM 38 CG2 VAL A 3 -5.777 -15.510 -6.616 1.00 0.00 C ATOM 0 H VAL A 3 -7.065 -13.081 -9.841 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.028 -14.028 -7.172 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.049 -15.988 -8.289 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.702 -15.917 -9.088 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.715 -14.756 -9.978 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.621 -14.183 -8.697 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.201 -16.432 -6.694 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.121 -14.698 -6.304 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.570 -15.638 -5.879 1.00 0.00 H new ATOM 48 N ASP A 4 -6.741 -11.536 -7.456 1.00 0.00 N ATOM 49 CA ASP A 4 -5.910 -10.397 -6.971 1.00 0.00 C ATOM 50 C ASP A 4 -5.679 -10.534 -5.469 1.00 0.00 C ATOM 51 O ASP A 4 -6.580 -10.865 -4.725 1.00 0.00 O ATOM 52 CB ASP A 4 -6.631 -9.079 -7.259 1.00 0.00 C ATOM 53 CG ASP A 4 -5.810 -8.251 -8.249 1.00 0.00 C ATOM 54 OD1 ASP A 4 -4.622 -8.505 -8.362 1.00 0.00 O ATOM 55 OD2 ASP A 4 -6.383 -7.375 -8.877 1.00 0.00 O ATOM 0 H ASP A 4 -7.642 -11.276 -7.856 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.950 -10.406 -7.486 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.622 -9.277 -7.668 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.774 -8.521 -6.334 1.00 0.00 H new ATOM 60 N PRO A 5 -4.463 -10.269 -5.082 1.00 0.00 N ATOM 61 CA PRO A 5 -4.117 -10.362 -3.649 1.00 0.00 C ATOM 62 C PRO A 5 -5.261 -9.818 -2.790 1.00 0.00 C ATOM 63 O PRO A 5 -5.921 -10.553 -2.083 1.00 0.00 O ATOM 64 CB PRO A 5 -2.860 -9.501 -3.478 1.00 0.00 C ATOM 65 CG PRO A 5 -2.480 -8.940 -4.865 1.00 0.00 C ATOM 66 CD PRO A 5 -3.521 -9.446 -5.868 1.00 0.00 C ATOM 0 HA PRO A 5 -3.947 -11.392 -3.336 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.046 -8.689 -2.775 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -2.043 -10.095 -3.069 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.464 -7.850 -4.846 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.481 -9.269 -5.151 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.035 -8.616 -6.352 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.052 -10.033 -6.657 1.00 0.00 H new ATOM 74 N CYS A 6 -5.504 -8.537 -2.844 1.00 0.00 N ATOM 75 CA CYS A 6 -6.609 -7.957 -2.031 1.00 0.00 C ATOM 76 C CYS A 6 -7.934 -8.147 -2.770 1.00 0.00 C ATOM 77 O CYS A 6 -8.973 -8.311 -2.163 1.00 0.00 O ATOM 78 CB CYS A 6 -6.356 -6.464 -1.811 1.00 0.00 C ATOM 79 SG CYS A 6 -7.411 -5.867 -0.468 1.00 0.00 S ATOM 0 H CYS A 6 -4.986 -7.869 -3.415 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.653 -8.461 -1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.307 -6.294 -1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.565 -5.910 -2.726 1.00 0.00 H new ATOM 84 N PHE A 7 -7.897 -8.128 -4.079 1.00 0.00 N ATOM 85 CA PHE A 7 -9.144 -8.313 -4.880 1.00 0.00 C ATOM 86 C PHE A 7 -9.900 -6.984 -4.990 1.00 0.00 C ATOM 87 O PHE A 7 -10.398 -6.632 -6.042 1.00 0.00 O ATOM 88 CB PHE A 7 -10.039 -9.359 -4.213 1.00 0.00 C ATOM 89 CG PHE A 7 -11.006 -9.917 -5.229 1.00 0.00 C ATOM 90 CD1 PHE A 7 -10.529 -10.427 -6.442 1.00 0.00 C ATOM 91 CD2 PHE A 7 -12.379 -9.923 -4.958 1.00 0.00 C ATOM 92 CE1 PHE A 7 -11.425 -10.945 -7.385 1.00 0.00 C ATOM 93 CE2 PHE A 7 -13.276 -10.440 -5.902 1.00 0.00 C ATOM 94 CZ PHE A 7 -12.798 -10.952 -7.115 1.00 0.00 C ATOM 0 H PHE A 7 -7.050 -7.991 -4.630 1.00 0.00 H new ATOM 0 HA PHE A 7 -8.874 -8.654 -5.880 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -9.430 -10.161 -3.796 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -10.585 -8.910 -3.384 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -9.469 -10.421 -6.651 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -12.747 -9.529 -4.022 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -11.057 -11.339 -8.321 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -14.336 -10.444 -5.694 1.00 0.00 H new ATOM 0 HZ PHE A 7 -13.489 -11.352 -7.842 1.00 0.00 H new ATOM 104 N ARG A 8 -9.996 -6.242 -3.920 1.00 0.00 N ATOM 105 CA ARG A 8 -10.725 -4.943 -3.981 1.00 0.00 C ATOM 106 C ARG A 8 -9.726 -3.788 -3.880 1.00 0.00 C ATOM 107 O ARG A 8 -9.929 -2.843 -3.145 1.00 0.00 O ATOM 108 CB ARG A 8 -11.718 -4.863 -2.820 1.00 0.00 C ATOM 109 CG ARG A 8 -13.139 -5.080 -3.344 1.00 0.00 C ATOM 110 CD ARG A 8 -13.452 -4.041 -4.423 1.00 0.00 C ATOM 111 NE ARG A 8 -13.568 -4.717 -5.745 1.00 0.00 N ATOM 112 CZ ARG A 8 -14.129 -4.095 -6.748 1.00 0.00 C ATOM 113 NH1 ARG A 8 -13.661 -2.945 -7.148 1.00 0.00 N ATOM 114 NH2 ARG A 8 -15.158 -4.626 -7.350 1.00 0.00 N ATOM 0 H ARG A 8 -9.602 -6.478 -3.009 1.00 0.00 H new ATOM 0 HA ARG A 8 -11.263 -4.873 -4.926 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -11.477 -5.616 -2.070 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.644 -3.891 -2.331 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -13.237 -6.085 -3.754 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -13.855 -4.998 -2.527 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -14.381 -3.523 -4.185 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -12.665 -3.287 -4.456 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.210 -5.664 -5.867 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.856 -2.530 -6.678 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.100 -2.460 -7.931 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.523 -5.526 -7.037 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.597 -4.141 -8.133 1.00 0.00 H new ATOM 128 N ALA A 9 -8.650 -3.856 -4.618 1.00 0.00 N ATOM 129 CA ALA A 9 -7.639 -2.762 -4.570 1.00 0.00 C ATOM 130 C ALA A 9 -6.317 -3.261 -5.158 1.00 0.00 C ATOM 131 O ALA A 9 -6.108 -4.447 -5.326 1.00 0.00 O ATOM 132 CB ALA A 9 -7.417 -2.332 -3.118 1.00 0.00 C ATOM 0 H ALA A 9 -8.428 -4.623 -5.252 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.999 -1.913 -5.150 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.677 -1.532 -3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.357 -1.975 -2.696 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.058 -3.182 -2.538 1.00 0.00 H new ATOM 138 N ASN A 10 -5.423 -2.364 -5.472 1.00 0.00 N ATOM 139 CA ASN A 10 -4.114 -2.782 -6.048 1.00 0.00 C ATOM 140 C ASN A 10 -3.045 -2.742 -4.955 1.00 0.00 C ATOM 141 O ASN A 10 -2.421 -1.727 -4.720 1.00 0.00 O ATOM 142 CB ASN A 10 -3.727 -1.829 -7.178 1.00 0.00 C ATOM 143 CG ASN A 10 -4.749 -1.938 -8.312 1.00 0.00 C ATOM 144 OD1 ASN A 10 -5.712 -1.199 -8.350 1.00 0.00 O ATOM 145 ND2 ASN A 10 -4.580 -2.838 -9.241 1.00 0.00 N ATOM 0 H ASN A 10 -5.543 -1.358 -5.354 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.194 -3.795 -6.442 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.688 -0.805 -6.807 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.731 -2.072 -7.548 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.257 -2.921 -10.000 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.771 -3.459 -9.209 1.00 0.00 H new ATOM 152 N CYS A 11 -2.833 -3.839 -4.282 1.00 0.00 N ATOM 153 CA CYS A 11 -1.808 -3.864 -3.201 1.00 0.00 C ATOM 154 C CYS A 11 -0.599 -4.685 -3.656 1.00 0.00 C ATOM 155 O CYS A 11 -0.705 -5.549 -4.504 1.00 0.00 O ATOM 156 CB CYS A 11 -2.411 -4.498 -1.946 1.00 0.00 C ATOM 157 SG CYS A 11 -4.057 -3.806 -1.649 1.00 0.00 S ATOM 0 H CYS A 11 -3.325 -4.719 -4.434 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.489 -2.845 -2.980 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.476 -5.579 -2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.767 -4.312 -1.087 1.00 0.00 H new ATOM 162 N GLU A 12 0.551 -4.421 -3.097 1.00 0.00 N ATOM 163 CA GLU A 12 1.768 -5.187 -3.491 1.00 0.00 C ATOM 164 C GLU A 12 2.285 -5.970 -2.283 1.00 0.00 C ATOM 165 O GLU A 12 3.473 -6.158 -2.114 1.00 0.00 O ATOM 166 CB GLU A 12 2.847 -4.211 -3.969 1.00 0.00 C ATOM 167 CG GLU A 12 3.939 -4.981 -4.715 1.00 0.00 C ATOM 168 CD GLU A 12 3.777 -4.766 -6.222 1.00 0.00 C ATOM 169 OE1 GLU A 12 3.812 -3.622 -6.643 1.00 0.00 O ATOM 170 OE2 GLU A 12 3.624 -5.750 -6.927 1.00 0.00 O ATOM 0 H GLU A 12 0.700 -3.707 -2.384 1.00 0.00 H new ATOM 0 HA GLU A 12 1.523 -5.880 -4.296 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.407 -3.458 -4.623 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.277 -3.682 -3.118 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.923 -4.642 -4.392 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.875 -6.043 -4.480 1.00 0.00 H new ATOM 177 N TYR A 13 1.396 -6.423 -1.442 1.00 0.00 N ATOM 178 CA TYR A 13 1.820 -7.191 -0.236 1.00 0.00 C ATOM 179 C TYR A 13 0.616 -7.352 0.692 1.00 0.00 C ATOM 180 O TYR A 13 -0.115 -8.318 0.615 1.00 0.00 O ATOM 181 CB TYR A 13 2.929 -6.424 0.488 1.00 0.00 C ATOM 182 CG TYR A 13 3.145 -7.010 1.863 1.00 0.00 C ATOM 183 CD1 TYR A 13 3.715 -8.281 2.003 1.00 0.00 C ATOM 184 CD2 TYR A 13 2.780 -6.278 2.999 1.00 0.00 C ATOM 185 CE1 TYR A 13 3.917 -8.820 3.279 1.00 0.00 C ATOM 186 CE2 TYR A 13 2.984 -6.817 4.275 1.00 0.00 C ATOM 187 CZ TYR A 13 3.553 -8.088 4.414 1.00 0.00 C ATOM 188 OH TYR A 13 3.754 -8.620 5.671 1.00 0.00 O ATOM 0 H TYR A 13 0.389 -6.294 -1.539 1.00 0.00 H new ATOM 0 HA TYR A 13 2.194 -8.172 -0.528 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.853 -6.474 -0.088 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.661 -5.371 0.570 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.999 -8.845 1.127 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.341 -5.297 2.891 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.354 -9.802 3.387 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.702 -6.252 5.151 1.00 0.00 H new ATOM 0 HH TYR A 13 3.448 -7.982 6.349 1.00 0.00 H new ATOM 198 N GLN A 14 0.394 -6.400 1.558 1.00 0.00 N ATOM 199 CA GLN A 14 -0.773 -6.488 2.477 1.00 0.00 C ATOM 200 C GLN A 14 -1.928 -5.685 1.877 1.00 0.00 C ATOM 201 O GLN A 14 -1.914 -5.348 0.710 1.00 0.00 O ATOM 202 CB GLN A 14 -0.398 -5.910 3.844 1.00 0.00 C ATOM 203 CG GLN A 14 -0.283 -7.045 4.863 1.00 0.00 C ATOM 204 CD GLN A 14 -1.659 -7.335 5.465 1.00 0.00 C ATOM 205 OE1 GLN A 14 -2.515 -6.474 5.495 1.00 0.00 O ATOM 206 NE2 GLN A 14 -1.910 -8.521 5.950 1.00 0.00 N ATOM 0 H GLN A 14 0.971 -5.566 1.667 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.070 -7.529 2.604 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.547 -5.371 3.776 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.152 -5.192 4.167 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.111 -7.940 4.382 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.419 -6.771 5.650 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.192 -9.245 5.925 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.824 -8.724 6.354 1.00 0.00 H new ATOM 215 N CYS A 15 -2.926 -5.366 2.653 1.00 0.00 N ATOM 216 CA CYS A 15 -4.064 -4.580 2.099 1.00 0.00 C ATOM 217 C CYS A 15 -4.931 -4.042 3.237 1.00 0.00 C ATOM 218 O CYS A 15 -5.619 -4.781 3.914 1.00 0.00 O ATOM 219 CB CYS A 15 -4.910 -5.474 1.191 1.00 0.00 C ATOM 220 SG CYS A 15 -6.269 -4.504 0.491 1.00 0.00 S ATOM 0 H CYS A 15 -3.003 -5.613 3.640 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.671 -3.742 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.294 -5.887 0.392 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.305 -6.317 1.758 1.00 0.00 H new ATOM 225 N GLN A 16 -4.913 -2.754 3.443 1.00 0.00 N ATOM 226 CA GLN A 16 -5.742 -2.155 4.525 1.00 0.00 C ATOM 227 C GLN A 16 -6.840 -1.302 3.888 1.00 0.00 C ATOM 228 O GLN A 16 -6.775 -0.090 3.905 1.00 0.00 O ATOM 229 CB GLN A 16 -4.864 -1.279 5.421 1.00 0.00 C ATOM 230 CG GLN A 16 -3.758 -0.635 4.581 1.00 0.00 C ATOM 231 CD GLN A 16 -3.005 0.392 5.428 1.00 0.00 C ATOM 232 OE1 GLN A 16 -2.866 1.534 5.037 1.00 0.00 O ATOM 233 NE2 GLN A 16 -2.512 0.033 6.581 1.00 0.00 N ATOM 0 H GLN A 16 -4.357 -2.088 2.906 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.189 -2.944 5.129 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.469 -0.508 5.898 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.426 -1.880 6.218 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.070 -1.399 4.220 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.188 -0.153 3.703 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.629 -0.926 6.909 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.010 0.711 7.154 1.00 0.00 H new ATOM 242 N PRO A 17 -7.810 -1.976 3.333 1.00 0.00 N ATOM 243 CA PRO A 17 -8.915 -1.247 2.674 1.00 0.00 C ATOM 244 C PRO A 17 -9.553 -0.240 3.635 1.00 0.00 C ATOM 245 O PRO A 17 -10.426 -0.576 4.410 1.00 0.00 O ATOM 246 CB PRO A 17 -9.937 -2.318 2.275 1.00 0.00 C ATOM 247 CG PRO A 17 -9.385 -3.686 2.733 1.00 0.00 C ATOM 248 CD PRO A 17 -8.022 -3.438 3.395 1.00 0.00 C ATOM 0 HA PRO A 17 -8.559 -0.681 1.813 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -10.902 -2.119 2.742 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -10.097 -2.311 1.197 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -10.071 -4.160 3.435 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -9.281 -4.361 1.883 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.017 -3.791 4.426 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.229 -3.972 2.871 1.00 0.00 H new ATOM 256 N LEU A 18 -9.138 0.998 3.573 1.00 0.00 N ATOM 257 CA LEU A 18 -9.731 2.035 4.464 1.00 0.00 C ATOM 258 C LEU A 18 -8.802 3.242 4.538 1.00 0.00 C ATOM 259 O LEU A 18 -7.940 3.332 5.389 1.00 0.00 O ATOM 260 CB LEU A 18 -9.938 1.477 5.871 1.00 0.00 C ATOM 261 CG LEU A 18 -8.721 0.649 6.282 1.00 0.00 C ATOM 262 CD1 LEU A 18 -7.999 1.343 7.440 1.00 0.00 C ATOM 263 CD2 LEU A 18 -9.181 -0.740 6.728 1.00 0.00 C ATOM 0 H LEU A 18 -8.412 1.335 2.941 1.00 0.00 H new ATOM 0 HA LEU A 18 -10.695 2.333 4.053 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.090 2.293 6.577 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -10.836 0.860 5.899 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.041 0.554 5.435 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.131 0.753 7.734 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.674 2.334 7.124 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.678 1.437 8.288 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.315 -1.333 7.022 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.859 -0.644 7.576 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.697 -1.234 5.905 1.00 0.00 H new ATOM 275 N ASN A 19 -8.978 4.172 3.649 1.00 0.00 N ATOM 276 CA ASN A 19 -8.118 5.387 3.654 1.00 0.00 C ATOM 277 C ASN A 19 -8.978 6.621 3.364 1.00 0.00 C ATOM 278 O ASN A 19 -9.210 6.973 2.225 1.00 0.00 O ATOM 279 CB ASN A 19 -7.038 5.250 2.579 1.00 0.00 C ATOM 280 CG ASN A 19 -6.327 6.592 2.400 1.00 0.00 C ATOM 281 OD1 ASN A 19 -5.479 6.954 3.191 1.00 0.00 O ATOM 282 ND2 ASN A 19 -6.639 7.349 1.386 1.00 0.00 N ATOM 0 H ASN A 19 -9.684 4.145 2.913 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.646 5.496 4.630 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.320 4.481 2.865 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.485 4.934 1.636 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.171 8.246 1.256 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.351 7.044 0.722 1.00 0.00 H new ATOM 289 N GLN A 20 -9.454 7.277 4.389 1.00 0.00 N ATOM 290 CA GLN A 20 -10.299 8.487 4.178 1.00 0.00 C ATOM 291 C GLN A 20 -11.717 8.062 3.784 1.00 0.00 C ATOM 292 O GLN A 20 -12.622 8.067 4.595 1.00 0.00 O ATOM 293 CB GLN A 20 -9.695 9.350 3.067 1.00 0.00 C ATOM 294 CG GLN A 20 -9.523 10.784 3.573 1.00 0.00 C ATOM 295 CD GLN A 20 -10.879 11.336 4.013 1.00 0.00 C ATOM 296 OE1 GLN A 20 -11.656 11.791 3.197 1.00 0.00 O ATOM 297 NE2 GLN A 20 -11.200 11.316 5.278 1.00 0.00 N ATOM 0 H GLN A 20 -9.293 7.026 5.365 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.338 9.064 5.102 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.732 8.944 2.759 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.342 9.337 2.190 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.822 10.805 4.407 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.101 11.410 2.787 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -10.548 10.934 5.964 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.103 11.682 5.581 1.00 0.00 H new ATOM 306 N THR A 21 -11.919 7.694 2.548 1.00 0.00 N ATOM 307 CA THR A 21 -13.280 7.271 2.112 1.00 0.00 C ATOM 308 C THR A 21 -13.163 6.164 1.064 1.00 0.00 C ATOM 309 O THR A 21 -13.987 6.045 0.178 1.00 0.00 O ATOM 310 CB THR A 21 -14.018 8.467 1.506 1.00 0.00 C ATOM 311 OG1 THR A 21 -13.183 9.101 0.548 1.00 0.00 O ATOM 312 CG2 THR A 21 -14.376 9.460 2.612 1.00 0.00 C ATOM 0 H THR A 21 -11.202 7.668 1.823 1.00 0.00 H new ATOM 0 HA THR A 21 -13.834 6.898 2.973 1.00 0.00 H new ATOM 0 HB THR A 21 -14.931 8.123 1.020 1.00 0.00 H new ATOM 0 HG1 THR A 21 -13.655 9.866 0.158 1.00 0.00 H new ATOM 0 HG21 THR A 21 -14.902 10.312 2.180 1.00 0.00 H new ATOM 0 HG22 THR A 21 -15.017 8.972 3.346 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.465 9.805 3.100 1.00 0.00 H new ATOM 320 N SER A 22 -12.148 5.351 1.156 1.00 0.00 N ATOM 321 CA SER A 22 -11.982 4.253 0.166 1.00 0.00 C ATOM 322 C SER A 22 -11.123 3.145 0.777 1.00 0.00 C ATOM 323 O SER A 22 -11.161 2.903 1.967 1.00 0.00 O ATOM 324 CB SER A 22 -11.298 4.798 -1.089 1.00 0.00 C ATOM 325 OG SER A 22 -11.607 6.179 -1.230 1.00 0.00 O ATOM 0 H SER A 22 -11.426 5.400 1.875 1.00 0.00 H new ATOM 0 HA SER A 22 -12.959 3.850 -0.100 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.219 4.660 -1.018 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.633 4.247 -1.968 1.00 0.00 H new ATOM 0 HG SER A 22 -11.169 6.532 -2.032 1.00 0.00 H new ATOM 331 N TYR A 23 -10.345 2.471 -0.025 1.00 0.00 N ATOM 332 CA TYR A 23 -9.486 1.387 0.511 1.00 0.00 C ATOM 333 C TYR A 23 -8.053 1.893 0.598 1.00 0.00 C ATOM 334 O TYR A 23 -7.812 3.071 0.763 1.00 0.00 O ATOM 335 CB TYR A 23 -9.542 0.163 -0.415 1.00 0.00 C ATOM 336 CG TYR A 23 -10.832 0.169 -1.204 1.00 0.00 C ATOM 337 CD1 TYR A 23 -12.062 0.159 -0.535 1.00 0.00 C ATOM 338 CD2 TYR A 23 -10.795 0.184 -2.603 1.00 0.00 C ATOM 339 CE1 TYR A 23 -13.255 0.164 -1.268 1.00 0.00 C ATOM 340 CE2 TYR A 23 -11.988 0.190 -3.335 1.00 0.00 C ATOM 341 CZ TYR A 23 -13.219 0.179 -2.667 1.00 0.00 C ATOM 342 OH TYR A 23 -14.396 0.184 -3.388 1.00 0.00 O ATOM 0 H TYR A 23 -10.270 2.627 -1.030 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.841 1.097 1.500 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.690 0.172 -1.095 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.470 -0.752 0.173 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -12.090 0.147 0.545 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.846 0.191 -3.118 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.204 0.156 -0.753 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -11.959 0.203 -4.415 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.192 0.196 -4.347 1.00 0.00 H new ATOM 352 N LEU A 24 -7.107 1.008 0.490 1.00 0.00 N ATOM 353 CA LEU A 24 -5.678 1.420 0.573 1.00 0.00 C ATOM 354 C LEU A 24 -4.819 0.187 0.867 1.00 0.00 C ATOM 355 O LEU A 24 -5.283 -0.784 1.429 1.00 0.00 O ATOM 356 CB LEU A 24 -5.519 2.442 1.705 1.00 0.00 C ATOM 357 CG LEU A 24 -4.044 2.568 2.103 1.00 0.00 C ATOM 358 CD1 LEU A 24 -3.260 3.232 0.970 1.00 0.00 C ATOM 359 CD2 LEU A 24 -3.934 3.423 3.367 1.00 0.00 C ATOM 0 H LEU A 24 -7.261 0.010 0.347 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.361 1.867 -0.369 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.901 3.412 1.385 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.111 2.135 2.567 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.633 1.577 2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.212 3.320 1.256 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.340 2.626 0.068 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.668 4.224 0.778 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.886 3.515 3.654 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.346 4.413 3.173 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.491 2.950 4.176 1.00 0.00 H new ATOM 371 N CYS A 25 -3.568 0.221 0.498 1.00 0.00 N ATOM 372 CA CYS A 25 -2.682 -0.946 0.764 1.00 0.00 C ATOM 373 C CYS A 25 -1.423 -0.467 1.487 1.00 0.00 C ATOM 374 O CYS A 25 -1.297 0.691 1.830 1.00 0.00 O ATOM 375 CB CYS A 25 -2.289 -1.609 -0.556 1.00 0.00 C ATOM 376 SG CYS A 25 -3.757 -1.809 -1.595 1.00 0.00 S ATOM 0 H CYS A 25 -3.122 1.006 0.024 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.211 -1.669 1.385 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.545 -1.002 -1.072 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.831 -2.580 -0.365 1.00 0.00 H new ATOM 381 N VAL A 26 -0.488 -1.346 1.718 1.00 0.00 N ATOM 382 CA VAL A 26 0.762 -0.934 2.415 1.00 0.00 C ATOM 383 C VAL A 26 1.973 -1.343 1.577 1.00 0.00 C ATOM 384 O VAL A 26 1.840 -1.889 0.500 1.00 0.00 O ATOM 385 CB VAL A 26 0.835 -1.618 3.782 1.00 0.00 C ATOM 386 CG1 VAL A 26 -0.001 -0.830 4.792 1.00 0.00 C ATOM 387 CG2 VAL A 26 0.287 -3.042 3.670 1.00 0.00 C ATOM 0 H VAL A 26 -0.535 -2.330 1.455 1.00 0.00 H new ATOM 0 HA VAL A 26 0.761 0.148 2.549 1.00 0.00 H new ATOM 0 HB VAL A 26 1.872 -1.652 4.115 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.051 -1.317 5.766 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.388 0.185 4.873 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.038 -0.796 4.458 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.339 -3.529 4.644 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.750 -3.008 3.336 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.881 -3.605 2.950 1.00 0.00 H new ATOM 397 N CYS A 27 3.156 -1.083 2.062 1.00 0.00 N ATOM 398 CA CYS A 27 4.375 -1.457 1.293 1.00 0.00 C ATOM 399 C CYS A 27 4.590 -2.975 1.393 1.00 0.00 C ATOM 400 O CYS A 27 3.895 -3.743 0.760 1.00 0.00 O ATOM 401 CB CYS A 27 5.584 -0.717 1.869 1.00 0.00 C ATOM 402 SG CYS A 27 5.306 1.066 1.765 1.00 0.00 S ATOM 0 H CYS A 27 3.331 -0.628 2.958 1.00 0.00 H new ATOM 0 HA CYS A 27 4.253 -1.180 0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.743 -1.011 2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.485 -0.988 1.319 1.00 0.00 H new ATOM 407 N ALA A 28 5.538 -3.419 2.181 1.00 0.00 N ATOM 408 CA ALA A 28 5.776 -4.883 2.314 1.00 0.00 C ATOM 409 C ALA A 28 6.435 -5.151 3.668 1.00 0.00 C ATOM 410 O ALA A 28 6.165 -4.475 4.641 1.00 0.00 O ATOM 411 CB ALA A 28 6.699 -5.355 1.189 1.00 0.00 C ATOM 0 H ALA A 28 6.156 -2.828 2.737 1.00 0.00 H new ATOM 0 HA ALA A 28 4.831 -5.423 2.249 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.873 -6.427 1.287 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.233 -5.149 0.225 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.650 -4.826 1.252 1.00 0.00 H new ATOM 417 N GLU A 29 7.310 -6.114 3.738 1.00 0.00 N ATOM 418 CA GLU A 29 7.991 -6.394 5.030 1.00 0.00 C ATOM 419 C GLU A 29 8.721 -5.127 5.471 1.00 0.00 C ATOM 420 O GLU A 29 9.072 -4.961 6.622 1.00 0.00 O ATOM 421 CB GLU A 29 8.999 -7.529 4.839 1.00 0.00 C ATOM 422 CG GLU A 29 9.442 -8.058 6.205 1.00 0.00 C ATOM 423 CD GLU A 29 8.911 -9.479 6.400 1.00 0.00 C ATOM 424 OE1 GLU A 29 9.049 -10.273 5.483 1.00 0.00 O ATOM 425 OE2 GLU A 29 8.376 -9.751 7.462 1.00 0.00 O ATOM 0 H GLU A 29 7.582 -6.716 2.961 1.00 0.00 H new ATOM 0 HA GLU A 29 7.263 -6.690 5.786 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.551 -8.332 4.255 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.863 -7.171 4.279 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.530 -8.053 6.273 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.070 -7.408 6.997 1.00 0.00 H new ATOM 432 N GLY A 30 8.942 -4.229 4.551 1.00 0.00 N ATOM 433 CA GLY A 30 9.639 -2.960 4.885 1.00 0.00 C ATOM 434 C GLY A 30 9.412 -1.961 3.750 1.00 0.00 C ATOM 435 O GLY A 30 8.376 -1.332 3.660 1.00 0.00 O ATOM 0 H GLY A 30 8.666 -4.323 3.574 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.260 -2.557 5.824 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.705 -3.140 5.022 1.00 0.00 H new ATOM 439 N PHE A 31 10.366 -1.823 2.873 1.00 0.00 N ATOM 440 CA PHE A 31 10.204 -0.887 1.735 1.00 0.00 C ATOM 441 C PHE A 31 10.008 0.534 2.255 1.00 0.00 C ATOM 442 O PHE A 31 9.331 0.765 3.237 1.00 0.00 O ATOM 443 CB PHE A 31 8.989 -1.304 0.912 1.00 0.00 C ATOM 444 CG PHE A 31 9.347 -2.500 0.062 1.00 0.00 C ATOM 445 CD1 PHE A 31 9.921 -3.631 0.652 1.00 0.00 C ATOM 446 CD2 PHE A 31 9.107 -2.475 -1.317 1.00 0.00 C ATOM 447 CE1 PHE A 31 10.256 -4.737 -0.135 1.00 0.00 C ATOM 448 CE2 PHE A 31 9.442 -3.580 -2.104 1.00 0.00 C ATOM 449 CZ PHE A 31 10.017 -4.713 -1.514 1.00 0.00 C ATOM 0 H PHE A 31 11.255 -2.323 2.899 1.00 0.00 H new ATOM 0 HA PHE A 31 11.098 -0.916 1.112 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.156 -1.548 1.571 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.663 -0.478 0.279 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.105 -3.650 1.716 1.00 0.00 H new ATOM 0 HD2 PHE A 31 8.663 -1.602 -1.772 1.00 0.00 H new ATOM 0 HE1 PHE A 31 10.699 -5.610 0.321 1.00 0.00 H new ATOM 0 HE2 PHE A 31 9.257 -3.561 -3.168 1.00 0.00 H new ATOM 0 HZ PHE A 31 10.276 -5.567 -2.122 1.00 0.00 H new ATOM 459 N ALA A 32 10.597 1.487 1.594 1.00 0.00 N ATOM 460 CA ALA A 32 10.455 2.904 2.030 1.00 0.00 C ATOM 461 C ALA A 32 9.259 3.532 1.311 1.00 0.00 C ATOM 462 O ALA A 32 9.362 3.929 0.167 1.00 0.00 O ATOM 463 CB ALA A 32 11.727 3.676 1.676 1.00 0.00 C ATOM 0 H ALA A 32 11.175 1.346 0.765 1.00 0.00 H new ATOM 0 HA ALA A 32 10.297 2.943 3.108 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.624 4.713 1.995 1.00 0.00 H new ATOM 0 HB2 ALA A 32 12.580 3.224 2.182 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.885 3.642 0.598 1.00 0.00 H new ATOM 469 N PRO A 33 8.158 3.593 2.007 1.00 0.00 N ATOM 470 CA PRO A 33 6.950 4.176 1.386 1.00 0.00 C ATOM 471 C PRO A 33 7.306 5.442 0.603 1.00 0.00 C ATOM 472 O PRO A 33 7.965 6.332 1.105 1.00 0.00 O ATOM 473 CB PRO A 33 6.007 4.514 2.546 1.00 0.00 C ATOM 474 CG PRO A 33 6.708 4.092 3.855 1.00 0.00 C ATOM 475 CD PRO A 33 8.074 3.503 3.481 1.00 0.00 C ATOM 0 HA PRO A 33 6.490 3.484 0.681 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.782 5.581 2.559 1.00 0.00 H new ATOM 0 HB3 PRO A 33 5.058 3.990 2.433 1.00 0.00 H new ATOM 0 HG2 PRO A 33 6.829 4.949 4.518 1.00 0.00 H new ATOM 0 HG3 PRO A 33 6.108 3.357 4.391 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.883 4.059 3.954 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.160 2.469 3.816 1.00 0.00 H new ATOM 483 N ILE A 34 6.862 5.533 -0.620 1.00 0.00 N ATOM 484 CA ILE A 34 7.163 6.751 -1.432 1.00 0.00 C ATOM 485 C ILE A 34 6.170 7.854 -1.048 1.00 0.00 C ATOM 486 O ILE A 34 5.317 7.649 -0.207 1.00 0.00 O ATOM 487 CB ILE A 34 7.049 6.467 -2.943 1.00 0.00 C ATOM 488 CG1 ILE A 34 6.643 5.011 -3.200 1.00 0.00 C ATOM 489 CG2 ILE A 34 8.403 6.726 -3.607 1.00 0.00 C ATOM 490 CD1 ILE A 34 6.563 4.761 -4.707 1.00 0.00 C ATOM 0 H ILE A 34 6.306 4.821 -1.093 1.00 0.00 H new ATOM 0 HA ILE A 34 8.187 7.061 -1.225 1.00 0.00 H new ATOM 0 HB ILE A 34 6.285 7.123 -3.360 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.368 4.335 -2.747 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.679 4.804 -2.735 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.328 6.527 -4.676 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.692 7.765 -3.451 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.155 6.071 -3.168 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.274 3.726 -4.889 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.821 5.427 -5.148 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.536 4.951 -5.160 1.00 0.00 H new ATOM 502 N PRO A 35 6.315 8.993 -1.673 1.00 0.00 N ATOM 503 CA PRO A 35 5.391 10.101 -1.342 1.00 0.00 C ATOM 504 C PRO A 35 4.305 10.229 -2.414 1.00 0.00 C ATOM 505 O PRO A 35 3.528 11.163 -2.410 1.00 0.00 O ATOM 506 CB PRO A 35 6.255 11.367 -1.309 1.00 0.00 C ATOM 507 CG PRO A 35 7.698 10.957 -1.670 1.00 0.00 C ATOM 508 CD PRO A 35 7.699 9.446 -1.933 1.00 0.00 C ATOM 0 HA PRO A 35 4.886 9.931 -0.391 1.00 0.00 H new ATOM 0 HB2 PRO A 35 5.879 12.106 -2.016 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.223 11.826 -0.321 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.041 11.499 -2.551 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.381 11.205 -0.857 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.996 9.227 -2.959 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.407 8.936 -1.280 1.00 0.00 H new ATOM 516 N HIS A 36 4.246 9.306 -3.334 1.00 0.00 N ATOM 517 CA HIS A 36 3.209 9.392 -4.403 1.00 0.00 C ATOM 518 C HIS A 36 2.456 8.063 -4.513 1.00 0.00 C ATOM 519 O HIS A 36 1.480 7.955 -5.229 1.00 0.00 O ATOM 520 CB HIS A 36 3.875 9.713 -5.746 1.00 0.00 C ATOM 521 CG HIS A 36 5.285 9.188 -5.761 1.00 0.00 C ATOM 522 ND1 HIS A 36 5.671 8.128 -6.567 1.00 0.00 N ATOM 523 CD2 HIS A 36 6.413 9.567 -5.074 1.00 0.00 C ATOM 524 CE1 HIS A 36 6.980 7.910 -6.350 1.00 0.00 C ATOM 525 NE2 HIS A 36 7.482 8.759 -5.449 1.00 0.00 N ATOM 0 H HIS A 36 4.867 8.499 -3.393 1.00 0.00 H new ATOM 0 HA HIS A 36 2.504 10.183 -4.147 1.00 0.00 H new ATOM 0 HB2 HIS A 36 3.304 9.267 -6.560 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.878 10.790 -5.911 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.071 7.608 -7.208 1.00 0.00 H new ATOM 0 HD2 HIS A 36 6.462 10.370 -4.353 1.00 0.00 H new ATOM 0 HE1 HIS A 36 7.556 7.142 -6.844 1.00 0.00 H new ATOM 533 N GLU A 37 2.892 7.049 -3.815 1.00 0.00 N ATOM 534 CA GLU A 37 2.186 5.737 -3.897 1.00 0.00 C ATOM 535 C GLU A 37 2.456 4.919 -2.630 1.00 0.00 C ATOM 536 O GLU A 37 3.593 4.663 -2.290 1.00 0.00 O ATOM 537 CB GLU A 37 2.694 4.961 -5.116 1.00 0.00 C ATOM 538 CG GLU A 37 2.909 5.925 -6.283 1.00 0.00 C ATOM 539 CD GLU A 37 3.446 5.154 -7.490 1.00 0.00 C ATOM 540 OE1 GLU A 37 4.596 4.749 -7.445 1.00 0.00 O ATOM 541 OE2 GLU A 37 2.699 4.981 -8.438 1.00 0.00 O ATOM 0 H GLU A 37 3.702 7.071 -3.195 1.00 0.00 H new ATOM 0 HA GLU A 37 1.114 5.913 -3.991 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.628 4.453 -4.874 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.975 4.191 -5.395 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.971 6.416 -6.540 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.611 6.708 -5.997 1.00 0.00 H new ATOM 548 N PRO A 38 1.393 4.525 -1.978 1.00 0.00 N ATOM 549 CA PRO A 38 1.566 3.718 -0.750 1.00 0.00 C ATOM 550 C PRO A 38 1.693 2.237 -1.120 1.00 0.00 C ATOM 551 O PRO A 38 2.697 1.606 -0.855 1.00 0.00 O ATOM 552 CB PRO A 38 0.305 3.956 0.087 1.00 0.00 C ATOM 553 CG PRO A 38 -0.594 4.939 -0.693 1.00 0.00 C ATOM 554 CD PRO A 38 0.123 5.283 -2.004 1.00 0.00 C ATOM 0 HA PRO A 38 2.464 3.997 -0.199 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.219 3.017 0.265 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.565 4.366 1.063 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.567 4.490 -0.895 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.774 5.840 -0.107 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.482 5.003 -2.866 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.308 6.355 -2.079 1.00 0.00 H new ATOM 562 N HIS A 39 0.687 1.683 -1.740 1.00 0.00 N ATOM 563 CA HIS A 39 0.753 0.248 -2.137 1.00 0.00 C ATOM 564 C HIS A 39 2.099 -0.021 -2.812 1.00 0.00 C ATOM 565 O HIS A 39 2.596 -1.130 -2.817 1.00 0.00 O ATOM 566 CB HIS A 39 -0.381 -0.061 -3.115 1.00 0.00 C ATOM 567 CG HIS A 39 -0.343 0.924 -4.250 1.00 0.00 C ATOM 568 ND1 HIS A 39 0.615 1.199 -5.193 1.00 0.00 N flip ATOM 569 CD2 HIS A 39 -1.396 1.783 -4.517 1.00 0.00 C flip ATOM 570 CE1 HIS A 39 0.167 2.214 -6.034 1.00 0.00 C flip ATOM 571 NE2 HIS A 39 -1.050 2.529 -5.583 1.00 0.00 N flip ATOM 0 H HIS A 39 -0.178 2.162 -1.989 1.00 0.00 H new ATOM 0 HA HIS A 39 0.651 -0.385 -1.255 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.280 -1.077 -3.497 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.342 -0.007 -2.604 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.325 1.843 -3.970 1.00 0.00 H new ATOM 0 HE1 HIS A 39 0.691 2.652 -6.871 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.645 3.247 -5.996 1.00 0.00 H new ATOM 579 N ARG A 40 2.694 0.994 -3.375 1.00 0.00 N ATOM 580 CA ARG A 40 4.013 0.819 -4.043 1.00 0.00 C ATOM 581 C ARG A 40 5.085 1.481 -3.183 1.00 0.00 C ATOM 582 O ARG A 40 4.896 2.568 -2.671 1.00 0.00 O ATOM 583 CB ARG A 40 3.984 1.479 -5.424 1.00 0.00 C ATOM 584 CG ARG A 40 3.750 0.414 -6.495 1.00 0.00 C ATOM 585 CD ARG A 40 3.414 1.092 -7.826 1.00 0.00 C ATOM 586 NE ARG A 40 2.193 0.468 -8.411 1.00 0.00 N ATOM 587 CZ ARG A 40 1.982 -0.813 -8.276 1.00 0.00 C ATOM 588 NH1 ARG A 40 2.861 -1.669 -8.719 1.00 0.00 N ATOM 589 NH2 ARG A 40 0.893 -1.236 -7.693 1.00 0.00 N ATOM 0 H ARG A 40 2.320 1.943 -3.401 1.00 0.00 H new ATOM 0 HA ARG A 40 4.231 -0.242 -4.162 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.194 2.229 -5.464 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.925 1.997 -5.611 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.639 -0.207 -6.605 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.936 -0.246 -6.195 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.251 2.159 -7.671 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.251 0.994 -8.517 1.00 0.00 H new ATOM 0 HE ARG A 40 1.521 1.044 -8.918 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.713 -1.337 -9.171 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.696 -2.670 -8.614 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.208 -0.566 -7.344 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.727 -2.237 -7.587 1.00 0.00 H new ATOM 603 N CYS A 41 6.202 0.838 -3.005 1.00 0.00 N ATOM 604 CA CYS A 41 7.267 1.437 -2.157 1.00 0.00 C ATOM 605 C CYS A 41 8.639 0.974 -2.645 1.00 0.00 C ATOM 606 O CYS A 41 8.757 0.018 -3.386 1.00 0.00 O ATOM 607 CB CYS A 41 7.043 0.999 -0.712 1.00 0.00 C ATOM 608 SG CYS A 41 5.361 1.447 -0.215 1.00 0.00 S ATOM 0 H CYS A 41 6.424 -0.073 -3.408 1.00 0.00 H new ATOM 0 HA CYS A 41 7.229 2.525 -2.220 1.00 0.00 H new ATOM 0 HB2 CYS A 41 7.190 -0.077 -0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.770 1.478 -0.056 1.00 0.00 H new ATOM 613 N GLN A 42 9.677 1.652 -2.241 1.00 0.00 N ATOM 614 CA GLN A 42 11.041 1.262 -2.687 1.00 0.00 C ATOM 615 C GLN A 42 11.604 0.201 -1.740 1.00 0.00 C ATOM 616 O GLN A 42 10.885 -0.637 -1.233 1.00 0.00 O ATOM 617 CB GLN A 42 11.944 2.498 -2.675 1.00 0.00 C ATOM 618 CG GLN A 42 11.148 3.718 -3.143 1.00 0.00 C ATOM 619 CD GLN A 42 12.081 4.925 -3.249 1.00 0.00 C ATOM 620 OE1 GLN A 42 13.173 4.820 -3.771 1.00 0.00 O ATOM 621 NE2 GLN A 42 11.695 6.078 -2.773 1.00 0.00 N ATOM 0 H GLN A 42 9.638 2.460 -1.620 1.00 0.00 H new ATOM 0 HA GLN A 42 10.997 0.853 -3.696 1.00 0.00 H new ATOM 0 HB2 GLN A 42 12.332 2.668 -1.671 1.00 0.00 H new ATOM 0 HB3 GLN A 42 12.803 2.340 -3.327 1.00 0.00 H new ATOM 0 HG2 GLN A 42 10.686 3.516 -4.109 1.00 0.00 H new ATOM 0 HG3 GLN A 42 10.340 3.929 -2.442 1.00 0.00 H new ATOM 0 HE21 GLN A 42 10.778 6.168 -2.334 1.00 0.00 H new ATOM 0 HE22 GLN A 42 12.310 6.889 -2.840 1.00 0.00 H new ATOM 630 N MET A 43 12.881 0.230 -1.497 1.00 0.00 N ATOM 631 CA MET A 43 13.492 -0.778 -0.585 1.00 0.00 C ATOM 632 C MET A 43 14.238 -0.057 0.538 1.00 0.00 C ATOM 633 O MET A 43 15.338 0.425 0.357 1.00 0.00 O ATOM 634 CB MET A 43 14.473 -1.651 -1.370 1.00 0.00 C ATOM 635 CG MET A 43 14.329 -3.108 -0.925 1.00 0.00 C ATOM 636 SD MET A 43 13.885 -4.133 -2.347 1.00 0.00 S ATOM 637 CE MET A 43 15.502 -4.911 -2.582 1.00 0.00 C ATOM 0 H MET A 43 13.532 0.909 -1.891 1.00 0.00 H new ATOM 0 HA MET A 43 12.709 -1.406 -0.160 1.00 0.00 H new ATOM 0 HB2 MET A 43 14.278 -1.565 -2.439 1.00 0.00 H new ATOM 0 HB3 MET A 43 15.494 -1.308 -1.204 1.00 0.00 H new ATOM 0 HG2 MET A 43 15.263 -3.460 -0.488 1.00 0.00 H new ATOM 0 HG3 MET A 43 13.565 -3.189 -0.152 1.00 0.00 H new ATOM 0 HE1 MET A 43 15.456 -5.598 -3.427 1.00 0.00 H new ATOM 0 HE2 MET A 43 16.250 -4.143 -2.779 1.00 0.00 H new ATOM 0 HE3 MET A 43 15.776 -5.461 -1.681 1.00 0.00 H new ATOM 647 N PHE A 44 13.647 0.020 1.698 1.00 0.00 N ATOM 648 CA PHE A 44 14.322 0.710 2.832 1.00 0.00 C ATOM 649 C PHE A 44 15.448 -0.172 3.371 1.00 0.00 C ATOM 650 O PHE A 44 15.144 -1.223 3.911 1.00 0.00 O ATOM 651 CB PHE A 44 13.305 0.975 3.943 1.00 0.00 C ATOM 652 CG PHE A 44 13.749 2.170 4.755 1.00 0.00 C ATOM 653 CD1 PHE A 44 15.010 2.172 5.364 1.00 0.00 C ATOM 654 CD2 PHE A 44 12.902 3.275 4.895 1.00 0.00 C ATOM 655 CE1 PHE A 44 15.422 3.280 6.115 1.00 0.00 C ATOM 656 CE2 PHE A 44 13.315 4.384 5.645 1.00 0.00 C ATOM 657 CZ PHE A 44 14.575 4.386 6.255 1.00 0.00 C ATOM 658 OXT PHE A 44 16.596 0.217 3.234 1.00 0.00 O ATOM 0 H PHE A 44 12.726 -0.365 1.909 1.00 0.00 H new ATOM 0 HA PHE A 44 14.738 1.656 2.486 1.00 0.00 H new ATOM 0 HB2 PHE A 44 12.320 1.159 3.513 1.00 0.00 H new ATOM 0 HB3 PHE A 44 13.214 0.099 4.585 1.00 0.00 H new ATOM 0 HD1 PHE A 44 15.664 1.320 5.255 1.00 0.00 H new ATOM 0 HD2 PHE A 44 11.930 3.273 4.425 1.00 0.00 H new ATOM 0 HE1 PHE A 44 16.394 3.281 6.586 1.00 0.00 H new ATOM 0 HE2 PHE A 44 12.661 5.237 5.752 1.00 0.00 H new ATOM 0 HZ PHE A 44 14.894 5.241 6.833 1.00 0.00 H new TER 668 PHE A 44