USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 342 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 25 TYR OH : rot 70:sc= 0.748 USER MOD Set 1.2: A 35 GLN : amide:sc= -2.64! C(o=-1.9!,f=-1.7!) USER MOD Single : A 1 ALA N :NH3+ 168:sc= 0 (180deg=-0.113) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.11 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 40:sc= 1.89 USER MOD Single : A 24 THR OG1 : rot -82:sc= 1.21 USER MOD Single : A 26 SER OG : rot 24:sc= 1.17 USER MOD Single : A 27 ASN : amide:sc= -1.41! C(o=-1.4!,f=-3.2!) USER MOD Single : A 30 ASN : amide:sc= -3.95! C(o=-3.9!,f=-12!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -3.28 K(o=-3.3,f=-11!) USER MOD Single : A 37 GLN : amide:sc= -0.354 X(o=-0.35,f=-0.26) USER MOD Single : A 41 ASN : amide:sc= 1.06 K(o=1.1,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HE2:sc= 0.575 K(o=0.82,f=-3.2!) USER MOD Single : A 47 MET CE :methyl 159:sc= -0.383 (180deg=-1.38) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.060 -9.903 -0.656 1.00 0.00 N ATOM 2 CA ALA A 1 -10.339 -10.294 -1.886 1.00 0.00 C ATOM 3 C ALA A 1 -9.037 -10.990 -1.530 1.00 0.00 C ATOM 4 O ALA A 1 -7.981 -10.374 -1.531 1.00 0.00 O ATOM 5 CB ALA A 1 -10.071 -9.071 -2.756 1.00 0.00 C ATOM 0 H1 ALA A 1 -11.837 -9.256 -0.900 1.00 0.00 H new ATOM 0 H2 ALA A 1 -11.447 -10.752 -0.196 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.404 -9.426 -0.006 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.961 -10.988 -2.451 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.540 -9.375 -3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.018 -8.606 -3.032 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.464 -8.356 -2.201 1.00 0.00 H new ATOM 13 N GLU A 2 -9.124 -12.286 -1.237 1.00 0.00 N ATOM 14 CA GLU A 2 -7.968 -13.066 -0.798 1.00 0.00 C ATOM 15 C GLU A 2 -6.817 -12.978 -1.791 1.00 0.00 C ATOM 16 O GLU A 2 -5.653 -13.120 -1.413 1.00 0.00 O ATOM 17 CB GLU A 2 -8.348 -14.535 -0.554 1.00 0.00 C ATOM 18 CG GLU A 2 -9.350 -15.111 -1.547 1.00 0.00 C ATOM 19 CD GLU A 2 -10.785 -14.829 -1.147 1.00 0.00 C ATOM 20 OE1 GLU A 2 -11.298 -13.742 -1.477 1.00 0.00 O ATOM 21 OE2 GLU A 2 -11.402 -15.689 -0.491 1.00 0.00 O ATOM 0 H GLU A 2 -9.990 -12.822 -1.296 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.633 -12.633 0.145 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.441 -15.139 -0.583 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.760 -14.627 0.451 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -9.161 -14.691 -2.535 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -9.202 -16.188 -1.625 1.00 0.00 H new ATOM 29 N ASP A 3 -7.133 -12.749 -3.057 1.00 0.00 N ATOM 30 CA ASP A 3 -6.093 -12.528 -4.043 1.00 0.00 C ATOM 31 C ASP A 3 -6.315 -11.225 -4.791 1.00 0.00 C ATOM 32 O ASP A 3 -7.271 -11.079 -5.554 1.00 0.00 O ATOM 33 CB ASP A 3 -6.022 -13.677 -5.048 1.00 0.00 C ATOM 34 CG ASP A 3 -4.978 -13.427 -6.122 1.00 0.00 C ATOM 35 OD1 ASP A 3 -3.776 -13.651 -5.855 1.00 0.00 O ATOM 36 OD2 ASP A 3 -5.348 -13.008 -7.241 1.00 0.00 O ATOM 0 H ASP A 3 -8.086 -12.712 -3.419 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.149 -12.474 -3.500 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -5.789 -14.604 -4.524 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -6.998 -13.812 -5.515 1.00 0.00 H new ATOM 42 N CYS A 4 -5.434 -10.281 -4.542 1.00 0.00 N ATOM 43 CA CYS A 4 -5.310 -9.096 -5.361 1.00 0.00 C ATOM 44 C CYS A 4 -3.886 -8.571 -5.256 1.00 0.00 C ATOM 45 O CYS A 4 -3.434 -8.181 -4.183 1.00 0.00 O ATOM 46 CB CYS A 4 -6.337 -8.046 -4.941 1.00 0.00 C ATOM 47 SG CYS A 4 -6.839 -8.155 -3.196 1.00 0.00 S ATOM 0 H CYS A 4 -4.779 -10.315 -3.760 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.514 -9.340 -6.404 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.924 -7.055 -5.128 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.222 -8.147 -5.570 1.00 0.00 H new ATOM 52 N VAL A 5 -3.169 -8.590 -6.357 1.00 0.00 N ATOM 53 CA VAL A 5 -1.781 -8.192 -6.344 1.00 0.00 C ATOM 54 C VAL A 5 -1.541 -7.025 -7.292 1.00 0.00 C ATOM 55 O VAL A 5 -1.926 -7.062 -8.462 1.00 0.00 O ATOM 56 CB VAL A 5 -0.859 -9.380 -6.692 1.00 0.00 C ATOM 57 CG1 VAL A 5 -1.262 -10.033 -8.007 1.00 0.00 C ATOM 58 CG2 VAL A 5 0.589 -8.938 -6.737 1.00 0.00 C ATOM 0 H VAL A 5 -3.523 -8.876 -7.270 1.00 0.00 H new ATOM 0 HA VAL A 5 -1.538 -7.863 -5.334 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.970 -10.126 -5.905 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.591 -10.865 -8.220 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.285 -10.401 -7.932 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.198 -9.300 -8.812 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.222 -9.790 -6.984 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.710 -8.164 -7.495 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.879 -8.541 -5.764 1.00 0.00 H new ATOM 68 N GLY A 6 -0.924 -5.984 -6.762 1.00 0.00 N ATOM 69 CA GLY A 6 -0.650 -4.803 -7.538 1.00 0.00 C ATOM 70 C GLY A 6 -0.925 -3.562 -6.732 1.00 0.00 C ATOM 71 O GLY A 6 -0.650 -3.529 -5.530 1.00 0.00 O ATOM 0 H GLY A 6 -0.605 -5.939 -5.794 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.390 -4.809 -7.863 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.265 -4.802 -8.438 1.00 0.00 H new ATOM 75 N ARG A 7 -1.497 -2.560 -7.362 1.00 0.00 N ATOM 76 CA ARG A 7 -1.791 -1.317 -6.682 1.00 0.00 C ATOM 77 C ARG A 7 -3.271 -0.980 -6.801 1.00 0.00 C ATOM 78 O ARG A 7 -3.858 -1.069 -7.880 1.00 0.00 O ATOM 79 CB ARG A 7 -0.941 -0.180 -7.256 1.00 0.00 C ATOM 80 CG ARG A 7 -1.113 1.145 -6.528 1.00 0.00 C ATOM 81 CD ARG A 7 -0.264 2.239 -7.157 1.00 0.00 C ATOM 82 NE ARG A 7 -0.604 2.457 -8.564 1.00 0.00 N ATOM 83 CZ ARG A 7 0.230 2.984 -9.462 1.00 0.00 C ATOM 84 NH1 ARG A 7 1.436 3.406 -9.095 1.00 0.00 N ATOM 85 NH2 ARG A 7 -0.149 3.098 -10.729 1.00 0.00 N ATOM 0 H ARG A 7 -1.768 -2.581 -8.345 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.547 -1.437 -5.627 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.109 -0.470 -7.219 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.197 -0.042 -8.306 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.162 1.440 -6.549 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.836 1.025 -5.481 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.401 3.168 -6.603 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.790 1.972 -7.076 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.537 2.189 -8.877 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.729 3.328 -8.121 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.068 3.808 -9.787 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.076 2.783 -11.014 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.487 3.501 -11.417 1.00 0.00 H new ATOM 99 N LYS A 8 -3.870 -0.617 -5.681 1.00 0.00 N ATOM 100 CA LYS A 8 -5.224 -0.090 -5.671 1.00 0.00 C ATOM 101 C LYS A 8 -5.152 1.423 -5.557 1.00 0.00 C ATOM 102 O LYS A 8 -4.345 1.948 -4.799 1.00 0.00 O ATOM 103 CB LYS A 8 -6.027 -0.660 -4.500 1.00 0.00 C ATOM 104 CG LYS A 8 -6.448 -2.108 -4.677 1.00 0.00 C ATOM 105 CD LYS A 8 -7.392 -2.287 -5.854 1.00 0.00 C ATOM 106 CE LYS A 8 -7.941 -3.704 -5.912 1.00 0.00 C ATOM 107 NZ LYS A 8 -8.860 -3.903 -7.063 1.00 0.00 N ATOM 0 H LYS A 8 -3.437 -0.678 -4.760 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.727 -0.379 -6.594 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.431 -0.576 -3.591 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.918 -0.050 -4.355 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.563 -2.727 -4.825 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.934 -2.458 -3.766 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.216 -1.578 -5.773 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.867 -2.060 -6.782 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.113 -4.410 -5.984 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.469 -3.925 -4.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.210 -4.882 -7.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.664 -3.248 -6.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.350 -3.718 -7.950 1.00 0.00 H new ATOM 121 N ALA A 9 -5.970 2.129 -6.306 1.00 0.00 N ATOM 122 CA ALA A 9 -5.863 3.575 -6.340 1.00 0.00 C ATOM 123 C ALA A 9 -6.749 4.236 -5.294 1.00 0.00 C ATOM 124 O ALA A 9 -7.974 4.092 -5.308 1.00 0.00 O ATOM 125 CB ALA A 9 -6.196 4.095 -7.729 1.00 0.00 C ATOM 0 H ALA A 9 -6.706 1.736 -6.892 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.832 3.835 -6.101 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.112 5.182 -7.741 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.501 3.670 -8.453 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.214 3.807 -7.991 1.00 0.00 H new ATOM 131 N CYS A 10 -6.111 4.958 -4.383 1.00 0.00 N ATOM 132 CA CYS A 10 -6.805 5.839 -3.468 1.00 0.00 C ATOM 133 C CYS A 10 -6.009 7.132 -3.381 1.00 0.00 C ATOM 134 O CYS A 10 -4.790 7.116 -3.543 1.00 0.00 O ATOM 135 CB CYS A 10 -6.970 5.184 -2.082 1.00 0.00 C ATOM 136 SG CYS A 10 -5.429 4.972 -1.133 1.00 0.00 S ATOM 0 H CYS A 10 -5.098 4.946 -4.261 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.812 6.045 -3.832 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.660 5.788 -1.493 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.434 4.206 -2.213 1.00 0.00 H new ATOM 141 N THR A 11 -6.674 8.250 -3.165 1.00 0.00 N ATOM 142 CA THR A 11 -5.988 9.529 -3.169 1.00 0.00 C ATOM 143 C THR A 11 -6.651 10.518 -2.218 1.00 0.00 C ATOM 144 O THR A 11 -7.563 11.254 -2.592 1.00 0.00 O ATOM 145 CB THR A 11 -5.940 10.123 -4.590 1.00 0.00 C ATOM 146 OG1 THR A 11 -5.415 9.150 -5.509 1.00 0.00 O ATOM 147 CG2 THR A 11 -5.070 11.370 -4.627 1.00 0.00 C ATOM 0 H THR A 11 -7.677 8.301 -2.986 1.00 0.00 H new ATOM 0 HA THR A 11 -4.969 9.351 -2.826 1.00 0.00 H new ATOM 0 HB THR A 11 -6.955 10.395 -4.880 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.388 9.533 -6.411 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.052 11.771 -5.640 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.478 12.119 -3.948 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.056 11.115 -4.319 1.00 0.00 H new ATOM 155 N ARG A 12 -6.207 10.498 -0.973 1.00 0.00 N ATOM 156 CA ARG A 12 -6.650 11.475 0.012 1.00 0.00 C ATOM 157 C ARG A 12 -5.504 12.424 0.339 1.00 0.00 C ATOM 158 O ARG A 12 -5.713 13.533 0.833 1.00 0.00 O ATOM 159 CB ARG A 12 -7.090 10.772 1.296 1.00 0.00 C ATOM 160 CG ARG A 12 -7.871 9.492 1.069 1.00 0.00 C ATOM 161 CD ARG A 12 -8.150 8.794 2.385 1.00 0.00 C ATOM 162 NE ARG A 12 -8.630 7.427 2.202 1.00 0.00 N ATOM 163 CZ ARG A 12 -8.939 6.614 3.206 1.00 0.00 C ATOM 164 NH1 ARG A 12 -8.817 7.030 4.458 1.00 0.00 N ATOM 165 NH2 ARG A 12 -9.360 5.381 2.951 1.00 0.00 N ATOM 0 H ARG A 12 -5.538 9.815 -0.618 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.491 12.031 -0.402 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.207 10.544 1.893 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.702 11.459 1.881 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.811 9.718 0.565 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.309 8.829 0.412 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.240 8.779 2.985 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.891 9.364 2.945 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.734 7.077 1.250 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.486 7.975 4.651 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.054 6.405 5.228 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.445 5.060 1.986 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.598 4.754 3.720 1.00 0.00 H new ATOM 179 N GLU A 13 -4.296 11.973 0.035 1.00 0.00 N ATOM 180 CA GLU A 13 -3.073 12.628 0.467 1.00 0.00 C ATOM 181 C GLU A 13 -1.894 11.862 -0.119 1.00 0.00 C ATOM 182 O GLU A 13 -2.073 10.734 -0.578 1.00 0.00 O ATOM 183 CB GLU A 13 -3.023 12.623 2.001 1.00 0.00 C ATOM 184 CG GLU A 13 -1.789 13.257 2.606 1.00 0.00 C ATOM 185 CD GLU A 13 -1.847 13.269 4.116 1.00 0.00 C ATOM 186 OE1 GLU A 13 -2.088 12.197 4.713 1.00 0.00 O ATOM 187 OE2 GLU A 13 -1.653 14.347 4.714 1.00 0.00 O ATOM 0 H GLU A 13 -4.137 11.134 -0.524 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.035 13.662 0.124 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.903 13.144 2.379 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.090 11.592 2.348 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.903 12.711 2.281 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.687 14.278 2.238 1.00 0.00 H new ATOM 195 N TRP A 14 -0.707 12.449 -0.132 1.00 0.00 N ATOM 196 CA TRP A 14 0.445 11.756 -0.677 1.00 0.00 C ATOM 197 C TRP A 14 1.515 11.550 0.385 1.00 0.00 C ATOM 198 O TRP A 14 2.350 12.422 0.626 1.00 0.00 O ATOM 199 CB TRP A 14 1.022 12.544 -1.860 1.00 0.00 C ATOM 200 CG TRP A 14 2.205 11.883 -2.511 1.00 0.00 C ATOM 201 CD1 TRP A 14 3.525 12.153 -2.283 1.00 0.00 C ATOM 202 CD2 TRP A 14 2.178 10.842 -3.495 1.00 0.00 C ATOM 203 NE1 TRP A 14 4.316 11.342 -3.058 1.00 0.00 N ATOM 204 CE2 TRP A 14 3.515 10.530 -3.812 1.00 0.00 C ATOM 205 CE3 TRP A 14 1.156 10.146 -4.136 1.00 0.00 C ATOM 206 CZ2 TRP A 14 3.850 9.549 -4.741 1.00 0.00 C ATOM 207 CZ3 TRP A 14 1.490 9.174 -5.058 1.00 0.00 C ATOM 208 CH2 TRP A 14 2.826 8.882 -5.353 1.00 0.00 C ATOM 0 H TRP A 14 -0.520 13.387 0.222 1.00 0.00 H new ATOM 0 HA TRP A 14 0.118 10.776 -1.023 1.00 0.00 H new ATOM 0 HB2 TRP A 14 0.240 12.685 -2.606 1.00 0.00 H new ATOM 0 HB3 TRP A 14 1.316 13.535 -1.515 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.893 12.897 -1.592 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.336 11.345 -3.070 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.121 10.363 -3.916 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.881 9.323 -4.970 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.705 8.629 -5.561 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.053 8.115 -6.078 1.00 0.00 H new ATOM 219 N TYR A 15 1.467 10.402 1.036 1.00 0.00 N ATOM 220 CA TYR A 15 2.577 9.930 1.824 1.00 0.00 C ATOM 221 C TYR A 15 2.952 8.581 1.274 1.00 0.00 C ATOM 222 O TYR A 15 2.300 7.585 1.576 1.00 0.00 O ATOM 223 CB TYR A 15 2.238 9.845 3.316 1.00 0.00 C ATOM 224 CG TYR A 15 2.251 11.186 4.017 1.00 0.00 C ATOM 225 CD1 TYR A 15 3.324 12.057 3.876 1.00 0.00 C ATOM 226 CD2 TYR A 15 1.189 11.583 4.818 1.00 0.00 C ATOM 227 CE1 TYR A 15 3.338 13.284 4.511 1.00 0.00 C ATOM 228 CE2 TYR A 15 1.194 12.809 5.455 1.00 0.00 C ATOM 229 CZ TYR A 15 2.271 13.656 5.299 1.00 0.00 C ATOM 230 OH TYR A 15 2.277 14.879 5.930 1.00 0.00 O ATOM 0 H TYR A 15 0.660 9.778 1.030 1.00 0.00 H new ATOM 0 HA TYR A 15 3.409 10.630 1.755 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.253 9.394 3.431 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.951 9.182 3.805 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.162 11.770 3.259 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.344 10.922 4.945 1.00 0.00 H new ATOM 0 HE1 TYR A 15 4.181 13.948 4.390 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.358 13.103 6.072 1.00 0.00 H new ATOM 0 HH TYR A 15 1.450 14.985 6.445 1.00 0.00 H new ATOM 240 N PRO A 16 3.997 8.519 0.476 1.00 0.00 N ATOM 241 CA PRO A 16 4.339 7.299 -0.223 1.00 0.00 C ATOM 242 C PRO A 16 5.111 6.322 0.654 1.00 0.00 C ATOM 243 O PRO A 16 5.964 6.725 1.445 1.00 0.00 O ATOM 244 CB PRO A 16 5.178 7.816 -1.376 1.00 0.00 C ATOM 245 CG PRO A 16 5.866 9.023 -0.839 1.00 0.00 C ATOM 246 CD PRO A 16 4.930 9.621 0.178 1.00 0.00 C ATOM 0 HA PRO A 16 3.468 6.725 -0.539 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.897 7.067 -1.709 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.557 8.065 -2.236 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.819 8.757 -0.382 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.082 9.735 -1.636 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.463 9.948 1.071 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.409 10.492 -0.219 1.00 0.00 H new ATOM 254 N VAL A 17 4.795 5.042 0.528 1.00 0.00 N ATOM 255 CA VAL A 17 5.478 4.000 1.287 1.00 0.00 C ATOM 256 C VAL A 17 5.639 2.754 0.429 1.00 0.00 C ATOM 257 O VAL A 17 5.090 2.666 -0.672 1.00 0.00 O ATOM 258 CB VAL A 17 4.723 3.613 2.586 1.00 0.00 C ATOM 259 CG1 VAL A 17 4.654 4.778 3.562 1.00 0.00 C ATOM 260 CG2 VAL A 17 3.329 3.100 2.267 1.00 0.00 C ATOM 0 H VAL A 17 4.066 4.696 -0.096 1.00 0.00 H new ATOM 0 HA VAL A 17 6.450 4.405 1.570 1.00 0.00 H new ATOM 0 HB VAL A 17 5.286 2.812 3.066 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.118 4.469 4.460 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.664 5.088 3.831 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.130 5.613 3.096 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.818 2.835 3.193 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.765 3.877 1.751 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.403 2.220 1.628 1.00 0.00 H new ATOM 270 N CYS A 18 6.402 1.800 0.924 1.00 0.00 N ATOM 271 CA CYS A 18 6.569 0.538 0.233 1.00 0.00 C ATOM 272 C CYS A 18 6.173 -0.606 1.150 1.00 0.00 C ATOM 273 O CYS A 18 6.464 -0.575 2.342 1.00 0.00 O ATOM 274 CB CYS A 18 8.017 0.369 -0.219 1.00 0.00 C ATOM 275 SG CYS A 18 8.269 -1.003 -1.388 1.00 0.00 S ATOM 0 H CYS A 18 6.916 1.875 1.802 1.00 0.00 H new ATOM 0 HA CYS A 18 5.926 0.530 -0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.353 1.296 -0.684 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.644 0.207 0.657 1.00 0.00 H new ATOM 280 N GLY A 19 5.490 -1.594 0.602 1.00 0.00 N ATOM 281 CA GLY A 19 5.117 -2.753 1.386 1.00 0.00 C ATOM 282 C GLY A 19 6.128 -3.867 1.234 1.00 0.00 C ATOM 283 O GLY A 19 6.823 -3.911 0.222 1.00 0.00 O ATOM 0 H GLY A 19 5.186 -1.617 -0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.036 -2.473 2.436 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.134 -3.106 1.073 1.00 0.00 H new ATOM 287 N SER A 20 6.183 -4.774 2.220 1.00 0.00 N ATOM 288 CA SER A 20 7.193 -5.843 2.279 1.00 0.00 C ATOM 289 C SER A 20 7.204 -6.745 1.044 1.00 0.00 C ATOM 290 O SER A 20 8.125 -7.537 0.871 1.00 0.00 O ATOM 291 CB SER A 20 6.983 -6.707 3.524 1.00 0.00 C ATOM 292 OG SER A 20 7.118 -5.943 4.706 1.00 0.00 O ATOM 0 H SER A 20 5.527 -4.788 3.001 1.00 0.00 H new ATOM 0 HA SER A 20 8.158 -5.337 2.319 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.992 -7.160 3.492 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.707 -7.522 3.530 1.00 0.00 H new ATOM 0 HG SER A 20 6.706 -5.063 4.576 1.00 0.00 H new ATOM 298 N ASP A 21 6.181 -6.649 0.206 1.00 0.00 N ATOM 299 CA ASP A 21 6.168 -7.373 -1.067 1.00 0.00 C ATOM 300 C ASP A 21 7.076 -6.665 -2.072 1.00 0.00 C ATOM 301 O ASP A 21 7.374 -7.177 -3.151 1.00 0.00 O ATOM 302 CB ASP A 21 4.733 -7.456 -1.611 1.00 0.00 C ATOM 303 CG ASP A 21 4.635 -8.198 -2.932 1.00 0.00 C ATOM 304 OD1 ASP A 21 4.670 -9.448 -2.922 1.00 0.00 O ATOM 305 OD2 ASP A 21 4.515 -7.537 -3.986 1.00 0.00 O ATOM 0 H ASP A 21 5.351 -6.081 0.379 1.00 0.00 H new ATOM 0 HA ASP A 21 6.539 -8.386 -0.908 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.101 -7.953 -0.875 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.341 -6.447 -1.739 1.00 0.00 H new ATOM 311 N GLY A 22 7.546 -5.491 -1.674 1.00 0.00 N ATOM 312 CA GLY A 22 8.296 -4.632 -2.556 1.00 0.00 C ATOM 313 C GLY A 22 7.361 -3.822 -3.411 1.00 0.00 C ATOM 314 O GLY A 22 7.698 -3.438 -4.532 1.00 0.00 O ATOM 0 H GLY A 22 7.415 -5.116 -0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.934 -3.968 -1.973 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.952 -5.231 -3.188 1.00 0.00 H new ATOM 318 N VAL A 23 6.175 -3.559 -2.870 1.00 0.00 N ATOM 319 CA VAL A 23 5.117 -2.934 -3.645 1.00 0.00 C ATOM 320 C VAL A 23 4.997 -1.442 -3.326 1.00 0.00 C ATOM 321 O VAL A 23 5.122 -1.026 -2.172 1.00 0.00 O ATOM 322 CB VAL A 23 3.776 -3.666 -3.417 1.00 0.00 C ATOM 323 CG1 VAL A 23 3.498 -3.842 -1.934 1.00 0.00 C ATOM 324 CG2 VAL A 23 2.623 -2.943 -4.101 1.00 0.00 C ATOM 0 H VAL A 23 5.927 -3.769 -1.903 1.00 0.00 H new ATOM 0 HA VAL A 23 5.376 -3.018 -4.700 1.00 0.00 H new ATOM 0 HB VAL A 23 3.861 -4.655 -3.868 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.548 -4.360 -1.801 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.298 -4.428 -1.481 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.448 -2.864 -1.455 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.695 -3.485 -3.920 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.537 -1.933 -3.700 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.810 -2.892 -5.174 1.00 0.00 H new ATOM 334 N THR A 24 4.751 -0.657 -4.364 1.00 0.00 N ATOM 335 CA THR A 24 4.654 0.786 -4.256 1.00 0.00 C ATOM 336 C THR A 24 3.271 1.212 -3.790 1.00 0.00 C ATOM 337 O THR A 24 2.272 0.964 -4.466 1.00 0.00 O ATOM 338 CB THR A 24 4.883 1.412 -5.636 1.00 0.00 C ATOM 339 OG1 THR A 24 5.834 0.631 -6.370 1.00 0.00 O ATOM 340 CG2 THR A 24 5.356 2.850 -5.517 1.00 0.00 C ATOM 0 H THR A 24 4.612 -1.009 -5.311 1.00 0.00 H new ATOM 0 HA THR A 24 5.402 1.116 -3.535 1.00 0.00 H new ATOM 0 HB THR A 24 3.934 1.419 -6.172 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.742 0.883 -6.100 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.510 3.266 -6.513 1.00 0.00 H new ATOM 0 HG22 THR A 24 4.604 3.438 -4.990 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.294 2.880 -4.963 1.00 0.00 H new ATOM 348 N TYR A 25 3.215 1.843 -2.630 1.00 0.00 N ATOM 349 CA TYR A 25 1.974 2.356 -2.117 1.00 0.00 C ATOM 350 C TYR A 25 1.930 3.870 -2.230 1.00 0.00 C ATOM 351 O TYR A 25 2.863 4.569 -1.829 1.00 0.00 O ATOM 352 CB TYR A 25 1.798 1.911 -0.681 1.00 0.00 C ATOM 353 CG TYR A 25 1.446 0.452 -0.561 1.00 0.00 C ATOM 354 CD1 TYR A 25 0.230 -0.025 -1.030 1.00 0.00 C ATOM 355 CD2 TYR A 25 2.325 -0.449 0.014 1.00 0.00 C ATOM 356 CE1 TYR A 25 -0.099 -1.358 -0.928 1.00 0.00 C ATOM 357 CE2 TYR A 25 2.002 -1.784 0.120 1.00 0.00 C ATOM 358 CZ TYR A 25 0.789 -2.232 -0.352 1.00 0.00 C ATOM 359 OH TYR A 25 0.468 -3.565 -0.245 1.00 0.00 O ATOM 0 H TYR A 25 4.023 2.009 -2.030 1.00 0.00 H new ATOM 0 HA TYR A 25 1.150 1.959 -2.711 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.718 2.104 -0.130 1.00 0.00 H new ATOM 0 HB3 TYR A 25 1.015 2.508 -0.214 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.470 0.661 -1.483 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.278 -0.101 0.385 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.049 -1.714 -1.299 1.00 0.00 H new ATOM 0 HE2 TYR A 25 2.697 -2.476 0.571 1.00 0.00 H new ATOM 0 HH TYR A 25 0.471 -3.975 -1.135 1.00 0.00 H new ATOM 369 N SER A 26 0.831 4.357 -2.783 1.00 0.00 N ATOM 370 CA SER A 26 0.664 5.771 -3.081 1.00 0.00 C ATOM 371 C SER A 26 0.511 6.604 -1.808 1.00 0.00 C ATOM 372 O SER A 26 0.859 7.787 -1.795 1.00 0.00 O ATOM 373 CB SER A 26 -0.560 5.950 -3.991 1.00 0.00 C ATOM 374 OG SER A 26 -0.794 7.316 -4.295 1.00 0.00 O ATOM 0 H SER A 26 0.028 3.782 -3.038 1.00 0.00 H new ATOM 0 HA SER A 26 1.560 6.127 -3.590 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.411 5.392 -4.915 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.440 5.530 -3.504 1.00 0.00 H new ATOM 0 HG SER A 26 0.040 7.821 -4.193 1.00 0.00 H new ATOM 380 N ASN A 27 0.007 5.979 -0.747 1.00 0.00 N ATOM 381 CA ASN A 27 -0.314 6.681 0.491 1.00 0.00 C ATOM 382 C ASN A 27 -0.915 5.698 1.504 1.00 0.00 C ATOM 383 O ASN A 27 -1.134 4.532 1.169 1.00 0.00 O ATOM 384 CB ASN A 27 -1.280 7.850 0.213 1.00 0.00 C ATOM 385 CG ASN A 27 -2.600 7.411 -0.388 1.00 0.00 C ATOM 386 OD1 ASN A 27 -2.684 6.401 -1.082 1.00 0.00 O ATOM 387 ND2 ASN A 27 -3.643 8.177 -0.125 1.00 0.00 N ATOM 0 H ASN A 27 -0.189 4.978 -0.721 1.00 0.00 H new ATOM 0 HA ASN A 27 0.600 7.098 0.913 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.473 8.382 1.145 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.799 8.556 -0.463 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.560 7.938 -0.503 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.532 9.008 0.456 1.00 0.00 H new ATOM 394 N PRO A 28 -1.161 6.141 2.761 1.00 0.00 N ATOM 395 CA PRO A 28 -1.663 5.272 3.839 1.00 0.00 C ATOM 396 C PRO A 28 -2.856 4.392 3.455 1.00 0.00 C ATOM 397 O PRO A 28 -2.835 3.185 3.705 1.00 0.00 O ATOM 398 CB PRO A 28 -2.070 6.262 4.927 1.00 0.00 C ATOM 399 CG PRO A 28 -1.157 7.418 4.735 1.00 0.00 C ATOM 400 CD PRO A 28 -0.918 7.516 3.254 1.00 0.00 C ATOM 0 HA PRO A 28 -0.899 4.552 4.132 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -3.114 6.559 4.824 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -1.958 5.828 5.921 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.603 8.335 5.120 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.220 7.269 5.272 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.594 8.233 2.787 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.098 7.845 3.034 1.00 0.00 H new ATOM 408 N CYS A 29 -3.893 4.980 2.851 1.00 0.00 N ATOM 409 CA CYS A 29 -5.095 4.216 2.505 1.00 0.00 C ATOM 410 C CYS A 29 -4.762 3.071 1.571 1.00 0.00 C ATOM 411 O CYS A 29 -5.338 1.989 1.664 1.00 0.00 O ATOM 412 CB CYS A 29 -6.176 5.108 1.878 1.00 0.00 C ATOM 413 SG CYS A 29 -5.632 6.181 0.499 1.00 0.00 S ATOM 0 H CYS A 29 -3.926 5.967 2.595 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.491 3.808 3.435 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.982 4.469 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.596 5.741 2.660 1.00 0.00 H new ATOM 418 N ASN A 30 -3.815 3.314 0.689 1.00 0.00 N ATOM 419 CA ASN A 30 -3.416 2.328 -0.295 1.00 0.00 C ATOM 420 C ASN A 30 -2.792 1.106 0.378 1.00 0.00 C ATOM 421 O ASN A 30 -3.151 -0.030 0.070 1.00 0.00 O ATOM 422 CB ASN A 30 -2.441 2.969 -1.290 1.00 0.00 C ATOM 423 CG ASN A 30 -2.034 2.062 -2.436 1.00 0.00 C ATOM 424 OD1 ASN A 30 -0.965 2.229 -3.018 1.00 0.00 O ATOM 425 ND2 ASN A 30 -2.869 1.095 -2.771 1.00 0.00 N ATOM 0 H ASN A 30 -3.303 4.194 0.633 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.298 1.985 -0.835 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.898 3.870 -1.699 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.545 3.281 -0.753 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.634 0.460 -3.533 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.749 0.984 -2.267 1.00 0.00 H new ATOM 432 N PHE A 31 -1.892 1.349 1.326 1.00 0.00 N ATOM 433 CA PHE A 31 -1.243 0.272 2.073 1.00 0.00 C ATOM 434 C PHE A 31 -2.281 -0.468 2.919 1.00 0.00 C ATOM 435 O PHE A 31 -2.380 -1.698 2.876 1.00 0.00 O ATOM 436 CB PHE A 31 -0.126 0.874 2.952 1.00 0.00 C ATOM 437 CG PHE A 31 0.659 -0.108 3.804 1.00 0.00 C ATOM 438 CD1 PHE A 31 0.243 -0.416 5.094 1.00 0.00 C ATOM 439 CD2 PHE A 31 1.827 -0.700 3.332 1.00 0.00 C ATOM 440 CE1 PHE A 31 0.970 -1.290 5.885 1.00 0.00 C ATOM 441 CE2 PHE A 31 2.551 -1.574 4.122 1.00 0.00 C ATOM 442 CZ PHE A 31 2.122 -1.868 5.396 1.00 0.00 C ATOM 0 H PHE A 31 -1.593 2.286 1.597 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.796 -0.448 1.388 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.574 1.401 2.303 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.572 1.619 3.611 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -0.659 0.032 5.485 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.173 -0.473 2.334 1.00 0.00 H new ATOM 0 HE1 PHE A 31 0.634 -1.519 6.886 1.00 0.00 H new ATOM 0 HE2 PHE A 31 3.454 -2.026 3.739 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.687 -2.551 6.012 1.00 0.00 H new ATOM 452 N SER A 32 -3.092 0.306 3.634 1.00 0.00 N ATOM 453 CA SER A 32 -4.078 -0.244 4.557 1.00 0.00 C ATOM 454 C SER A 32 -5.143 -1.069 3.830 1.00 0.00 C ATOM 455 O SER A 32 -5.379 -2.222 4.183 1.00 0.00 O ATOM 456 CB SER A 32 -4.732 0.903 5.340 1.00 0.00 C ATOM 457 OG SER A 32 -5.649 0.426 6.313 1.00 0.00 O ATOM 0 H SER A 32 -3.084 1.325 3.590 1.00 0.00 H new ATOM 0 HA SER A 32 -3.566 -0.917 5.244 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.959 1.495 5.830 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.250 1.566 4.647 1.00 0.00 H new ATOM 0 HG SER A 32 -6.043 1.185 6.791 1.00 0.00 H new ATOM 463 N ALA A 33 -5.755 -0.492 2.800 1.00 0.00 N ATOM 464 CA ALA A 33 -6.858 -1.150 2.107 1.00 0.00 C ATOM 465 C ALA A 33 -6.379 -2.366 1.327 1.00 0.00 C ATOM 466 O ALA A 33 -6.989 -3.446 1.385 1.00 0.00 O ATOM 467 CB ALA A 33 -7.558 -0.172 1.178 1.00 0.00 C ATOM 0 H ALA A 33 -5.508 0.425 2.428 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.567 -1.493 2.861 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.378 -0.678 0.668 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.951 0.663 1.758 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.848 0.201 0.440 1.00 0.00 H new ATOM 473 N GLN A 34 -5.262 -2.207 0.628 1.00 0.00 N ATOM 474 CA GLN A 34 -4.761 -3.274 -0.214 1.00 0.00 C ATOM 475 C GLN A 34 -4.420 -4.483 0.632 1.00 0.00 C ATOM 476 O GLN A 34 -4.725 -5.605 0.278 1.00 0.00 O ATOM 477 CB GLN A 34 -3.523 -2.822 -0.992 1.00 0.00 C ATOM 478 CG GLN A 34 -2.949 -3.902 -1.894 1.00 0.00 C ATOM 479 CD GLN A 34 -3.858 -4.240 -3.058 1.00 0.00 C ATOM 480 OE1 GLN A 34 -5.074 -4.092 -2.981 1.00 0.00 O ATOM 481 NE2 GLN A 34 -3.273 -4.698 -4.148 1.00 0.00 N ATOM 0 H GLN A 34 -4.695 -1.359 0.630 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.540 -3.538 -0.929 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.781 -1.953 -1.597 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.756 -2.503 -0.286 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.983 -3.573 -2.277 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.769 -4.802 -1.306 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.259 -4.808 -4.175 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.834 -4.942 -4.964 1.00 0.00 H new ATOM 490 N GLN A 35 -3.814 -4.250 1.768 1.00 0.00 N ATOM 491 CA GLN A 35 -3.406 -5.338 2.615 1.00 0.00 C ATOM 492 C GLN A 35 -4.549 -5.925 3.422 1.00 0.00 C ATOM 493 O GLN A 35 -4.591 -7.133 3.638 1.00 0.00 O ATOM 494 CB GLN A 35 -2.262 -4.883 3.477 1.00 0.00 C ATOM 495 CG GLN A 35 -1.002 -4.766 2.657 1.00 0.00 C ATOM 496 CD GLN A 35 0.068 -3.981 3.332 1.00 0.00 C ATOM 497 OE1 GLN A 35 0.141 -3.922 4.554 1.00 0.00 O ATOM 498 NE2 GLN A 35 0.933 -3.399 2.531 1.00 0.00 N ATOM 0 H GLN A 35 -3.594 -3.321 2.126 1.00 0.00 H new ATOM 0 HA GLN A 35 -3.069 -6.160 1.984 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.500 -3.920 3.930 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.109 -5.590 4.292 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.626 -5.765 2.436 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -1.240 -4.297 1.702 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.826 -3.480 1.520 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.711 -2.867 2.921 1.00 0.00 H new ATOM 507 N GLU A 36 -5.481 -5.092 3.865 1.00 0.00 N ATOM 508 CA GLU A 36 -6.602 -5.595 4.643 1.00 0.00 C ATOM 509 C GLU A 36 -7.433 -6.578 3.823 1.00 0.00 C ATOM 510 O GLU A 36 -8.073 -7.466 4.390 1.00 0.00 O ATOM 511 CB GLU A 36 -7.476 -4.461 5.185 1.00 0.00 C ATOM 512 CG GLU A 36 -8.218 -3.669 4.127 1.00 0.00 C ATOM 513 CD GLU A 36 -9.007 -2.525 4.722 1.00 0.00 C ATOM 514 OE1 GLU A 36 -8.384 -1.584 5.250 1.00 0.00 O ATOM 515 OE2 GLU A 36 -10.255 -2.564 4.673 1.00 0.00 O ATOM 0 H GLU A 36 -5.484 -4.085 3.703 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.190 -6.124 5.502 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.203 -4.882 5.880 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.847 -3.778 5.756 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.505 -3.278 3.401 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.893 -4.332 3.586 1.00 0.00 H new ATOM 523 N GLN A 37 -7.442 -6.431 2.492 1.00 0.00 N ATOM 524 CA GLN A 37 -8.128 -7.423 1.662 1.00 0.00 C ATOM 525 C GLN A 37 -7.167 -8.424 1.019 1.00 0.00 C ATOM 526 O GLN A 37 -7.475 -9.611 0.956 1.00 0.00 O ATOM 527 CB GLN A 37 -8.943 -6.743 0.563 1.00 0.00 C ATOM 528 CG GLN A 37 -8.121 -5.811 -0.300 1.00 0.00 C ATOM 529 CD GLN A 37 -8.959 -4.893 -1.157 1.00 0.00 C ATOM 530 OE1 GLN A 37 -10.078 -5.225 -1.553 1.00 0.00 O ATOM 531 NE2 GLN A 37 -8.417 -3.728 -1.454 1.00 0.00 N ATOM 0 H GLN A 37 -7.000 -5.665 1.984 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.788 -7.972 2.333 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -9.397 -7.507 -0.069 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.758 -6.181 1.019 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.475 -5.210 0.340 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.470 -6.403 -0.943 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.488 -3.494 -1.105 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.927 -3.061 -2.033 1.00 0.00 H new ATOM 540 N CYS A 38 -5.997 -7.965 0.590 1.00 0.00 N ATOM 541 CA CYS A 38 -5.123 -8.800 -0.229 1.00 0.00 C ATOM 542 C CYS A 38 -4.063 -9.505 0.608 1.00 0.00 C ATOM 543 O CYS A 38 -4.193 -10.691 0.909 1.00 0.00 O ATOM 544 CB CYS A 38 -4.450 -7.973 -1.327 1.00 0.00 C ATOM 545 SG CYS A 38 -5.589 -6.886 -2.245 1.00 0.00 S ATOM 0 H CYS A 38 -5.634 -7.033 0.791 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.752 -9.561 -0.690 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.666 -7.363 -0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.965 -8.650 -2.030 1.00 0.00 H new ATOM 550 N ASP A 39 -3.016 -8.778 0.992 1.00 0.00 N ATOM 551 CA ASP A 39 -1.910 -9.388 1.721 1.00 0.00 C ATOM 552 C ASP A 39 -1.665 -8.673 3.041 1.00 0.00 C ATOM 553 O ASP A 39 -0.873 -7.737 3.112 1.00 0.00 O ATOM 554 CB ASP A 39 -0.623 -9.372 0.899 1.00 0.00 C ATOM 555 CG ASP A 39 0.344 -10.450 1.355 1.00 0.00 C ATOM 556 OD1 ASP A 39 0.742 -11.290 0.518 1.00 0.00 O ATOM 557 OD2 ASP A 39 0.678 -10.489 2.556 1.00 0.00 O ATOM 0 H ASP A 39 -2.911 -7.779 0.813 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.192 -10.422 1.917 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.861 -9.518 -0.155 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.147 -8.395 0.986 1.00 0.00 H new ATOM 563 N PRO A 40 -2.332 -9.119 4.108 1.00 0.00 N ATOM 564 CA PRO A 40 -2.208 -8.524 5.441 1.00 0.00 C ATOM 565 C PRO A 40 -0.841 -8.775 6.078 1.00 0.00 C ATOM 566 O PRO A 40 -0.505 -8.178 7.100 1.00 0.00 O ATOM 567 CB PRO A 40 -3.304 -9.228 6.260 1.00 0.00 C ATOM 568 CG PRO A 40 -4.169 -9.919 5.263 1.00 0.00 C ATOM 569 CD PRO A 40 -3.281 -10.239 4.103 1.00 0.00 C ATOM 0 HA PRO A 40 -2.311 -7.440 5.400 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.871 -9.940 6.963 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.878 -8.510 6.846 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.603 -10.826 5.684 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.998 -9.281 4.956 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.778 -11.197 4.230 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.839 -10.293 3.168 1.00 0.00 H new ATOM 577 N ASN A 41 -0.068 -9.670 5.478 1.00 0.00 N ATOM 578 CA ASN A 41 1.137 -10.193 6.114 1.00 0.00 C ATOM 579 C ASN A 41 2.322 -9.242 6.008 1.00 0.00 C ATOM 580 O ASN A 41 3.255 -9.334 6.806 1.00 0.00 O ATOM 581 CB ASN A 41 1.529 -11.540 5.498 1.00 0.00 C ATOM 582 CG ASN A 41 0.363 -12.497 5.398 1.00 0.00 C ATOM 583 OD1 ASN A 41 0.052 -13.222 6.345 1.00 0.00 O ATOM 584 ND2 ASN A 41 -0.281 -12.518 4.242 1.00 0.00 N ATOM 0 H ASN A 41 -0.253 -10.051 4.550 1.00 0.00 H new ATOM 0 HA ASN A 41 0.895 -10.314 7.170 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.943 -11.373 4.504 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.316 -11.995 6.099 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -1.069 -13.152 4.109 1.00 0.00 H new ATOM 0 HD22 ASN A 41 0.011 -11.900 3.485 1.00 0.00 H new ATOM 591 N ILE A 42 2.307 -8.330 5.043 1.00 0.00 N ATOM 592 CA ILE A 42 3.464 -7.465 4.844 1.00 0.00 C ATOM 593 C ILE A 42 3.406 -6.244 5.748 1.00 0.00 C ATOM 594 O ILE A 42 2.354 -5.891 6.287 1.00 0.00 O ATOM 595 CB ILE A 42 3.645 -6.998 3.381 1.00 0.00 C ATOM 596 CG1 ILE A 42 2.674 -5.897 3.003 1.00 0.00 C ATOM 597 CG2 ILE A 42 3.477 -8.149 2.421 1.00 0.00 C ATOM 598 CD1 ILE A 42 2.843 -5.436 1.570 1.00 0.00 C ATOM 0 H ILE A 42 1.530 -8.172 4.402 1.00 0.00 H new ATOM 0 HA ILE A 42 4.325 -8.082 5.103 1.00 0.00 H new ATOM 0 HB ILE A 42 4.658 -6.603 3.311 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.654 -6.252 3.148 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.815 -5.048 3.672 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.609 -7.793 1.399 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.222 -8.915 2.638 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.479 -8.572 2.531 1.00 0.00 H new ATOM 0 HD11 ILE A 42 2.122 -4.647 1.354 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.854 -5.053 1.428 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.675 -6.276 0.895 1.00 0.00 H new ATOM 610 N THR A 43 4.557 -5.618 5.909 1.00 0.00 N ATOM 611 CA THR A 43 4.700 -4.436 6.735 1.00 0.00 C ATOM 612 C THR A 43 5.314 -3.330 5.884 1.00 0.00 C ATOM 613 O THR A 43 5.716 -3.589 4.750 1.00 0.00 O ATOM 614 CB THR A 43 5.605 -4.736 7.945 1.00 0.00 C ATOM 615 OG1 THR A 43 5.440 -6.108 8.333 1.00 0.00 O ATOM 616 CG2 THR A 43 5.260 -3.841 9.128 1.00 0.00 C ATOM 0 H THR A 43 5.425 -5.919 5.466 1.00 0.00 H new ATOM 0 HA THR A 43 3.725 -4.124 7.110 1.00 0.00 H new ATOM 0 HB THR A 43 6.638 -4.543 7.654 1.00 0.00 H new ATOM 0 HG1 THR A 43 6.016 -6.302 9.102 1.00 0.00 H new ATOM 0 HG21 THR A 43 5.916 -4.077 9.966 1.00 0.00 H new ATOM 0 HG22 THR A 43 5.394 -2.797 8.845 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.223 -4.008 9.420 1.00 0.00 H new ATOM 624 N ILE A 44 5.339 -2.100 6.376 1.00 0.00 N ATOM 625 CA ILE A 44 5.982 -1.035 5.630 1.00 0.00 C ATOM 626 C ILE A 44 7.478 -1.318 5.538 1.00 0.00 C ATOM 627 O ILE A 44 8.175 -1.373 6.550 1.00 0.00 O ATOM 628 CB ILE A 44 5.761 0.350 6.283 1.00 0.00 C ATOM 629 CG1 ILE A 44 4.267 0.661 6.385 1.00 0.00 C ATOM 630 CG2 ILE A 44 6.478 1.435 5.489 1.00 0.00 C ATOM 631 CD1 ILE A 44 3.968 1.995 7.033 1.00 0.00 C ATOM 0 H ILE A 44 4.931 -1.821 7.268 1.00 0.00 H new ATOM 0 HA ILE A 44 5.534 -1.007 4.637 1.00 0.00 H new ATOM 0 HB ILE A 44 6.178 0.327 7.290 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.833 0.647 5.385 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.778 -0.128 6.956 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.312 2.403 5.963 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.547 1.222 5.465 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.089 1.458 4.471 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.889 2.147 7.071 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.372 2.006 8.045 1.00 0.00 H new ATOM 0 HD13 ILE A 44 4.427 2.794 6.450 1.00 0.00 H new ATOM 643 N ALA A 45 7.957 -1.488 4.315 1.00 0.00 N ATOM 644 CA ALA A 45 9.356 -1.806 4.069 1.00 0.00 C ATOM 645 C ALA A 45 10.212 -0.573 4.276 1.00 0.00 C ATOM 646 O ALA A 45 11.272 -0.629 4.904 1.00 0.00 O ATOM 647 CB ALA A 45 9.536 -2.348 2.656 1.00 0.00 C ATOM 0 H ALA A 45 7.391 -1.410 3.470 1.00 0.00 H new ATOM 0 HA ALA A 45 9.672 -2.574 4.775 1.00 0.00 H new ATOM 0 HB1 ALA A 45 10.587 -2.581 2.487 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.940 -3.252 2.534 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.210 -1.599 1.935 1.00 0.00 H new ATOM 653 N HIS A 46 9.735 0.544 3.745 1.00 0.00 N ATOM 654 CA HIS A 46 10.397 1.825 3.923 1.00 0.00 C ATOM 655 C HIS A 46 9.463 2.940 3.486 1.00 0.00 C ATOM 656 O HIS A 46 8.588 2.729 2.641 1.00 0.00 O ATOM 657 CB HIS A 46 11.722 1.894 3.138 1.00 0.00 C ATOM 658 CG HIS A 46 11.567 1.957 1.647 1.00 0.00 C ATOM 659 ND1 HIS A 46 11.373 3.136 0.962 1.00 0.00 N ATOM 660 CD2 HIS A 46 11.573 0.979 0.710 1.00 0.00 C ATOM 661 CE1 HIS A 46 11.262 2.880 -0.328 1.00 0.00 C ATOM 662 NE2 HIS A 46 11.383 1.578 -0.510 1.00 0.00 N ATOM 0 H HIS A 46 8.885 0.587 3.183 1.00 0.00 H new ATOM 0 HA HIS A 46 10.640 1.943 4.979 1.00 0.00 H new ATOM 0 HB2 HIS A 46 12.279 2.771 3.469 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.323 1.021 3.390 1.00 0.00 H new ATOM 0 HD1 HIS A 46 11.323 4.063 1.386 1.00 0.00 H new ATOM 0 HD2 HIS A 46 11.703 -0.078 0.890 1.00 0.00 H new ATOM 0 HE1 HIS A 46 11.099 3.613 -1.105 1.00 0.00 H new ATOM 671 N MET A 47 9.630 4.106 4.085 1.00 0.00 N ATOM 672 CA MET A 47 8.875 5.277 3.691 1.00 0.00 C ATOM 673 C MET A 47 9.425 5.766 2.361 1.00 0.00 C ATOM 674 O MET A 47 10.637 5.750 2.141 1.00 0.00 O ATOM 675 CB MET A 47 8.975 6.362 4.772 1.00 0.00 C ATOM 676 CG MET A 47 7.856 7.398 4.728 1.00 0.00 C ATOM 677 SD MET A 47 8.001 8.551 3.348 1.00 0.00 S ATOM 678 CE MET A 47 6.463 9.455 3.510 1.00 0.00 C ATOM 0 H MET A 47 10.286 4.265 4.850 1.00 0.00 H new ATOM 0 HA MET A 47 7.819 5.032 3.578 1.00 0.00 H new ATOM 0 HB2 MET A 47 8.973 5.884 5.751 1.00 0.00 H new ATOM 0 HB3 MET A 47 9.932 6.874 4.669 1.00 0.00 H new ATOM 0 HG2 MET A 47 6.897 6.884 4.663 1.00 0.00 H new ATOM 0 HG3 MET A 47 7.854 7.959 5.662 1.00 0.00 H new ATOM 0 HE1 MET A 47 6.550 10.415 3.001 1.00 0.00 H new ATOM 0 HE2 MET A 47 5.653 8.879 3.062 1.00 0.00 H new ATOM 0 HE3 MET A 47 6.249 9.622 4.566 1.00 0.00 H new ATOM 688 N GLY A 48 8.546 6.174 1.476 1.00 0.00 N ATOM 689 CA GLY A 48 8.946 6.484 0.125 1.00 0.00 C ATOM 690 C GLY A 48 8.434 5.431 -0.824 1.00 0.00 C ATOM 691 O GLY A 48 8.363 4.254 -0.465 1.00 0.00 O ATOM 0 H GLY A 48 7.552 6.299 1.667 1.00 0.00 H new ATOM 0 HA2 GLY A 48 8.558 7.462 -0.162 1.00 0.00 H new ATOM 0 HA3 GLY A 48 10.033 6.542 0.064 1.00 0.00 H new ATOM 695 N GLU A 49 8.071 5.834 -2.026 1.00 0.00 N ATOM 696 CA GLU A 49 7.484 4.910 -2.977 1.00 0.00 C ATOM 697 C GLU A 49 8.544 3.976 -3.544 1.00 0.00 C ATOM 698 O GLU A 49 9.703 4.359 -3.700 1.00 0.00 O ATOM 699 CB GLU A 49 6.779 5.659 -4.116 1.00 0.00 C ATOM 700 CG GLU A 49 7.688 6.584 -4.922 1.00 0.00 C ATOM 701 CD GLU A 49 7.908 7.935 -4.269 1.00 0.00 C ATOM 702 OE1 GLU A 49 8.781 8.046 -3.381 1.00 0.00 O ATOM 703 OE2 GLU A 49 7.219 8.900 -4.651 1.00 0.00 O ATOM 0 H GLU A 49 8.171 6.790 -2.366 1.00 0.00 H new ATOM 0 HA GLU A 49 6.740 4.317 -2.445 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.332 4.930 -4.792 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.963 6.247 -3.697 1.00 0.00 H new ATOM 0 HG2 GLU A 49 8.653 6.097 -5.066 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.256 6.734 -5.911 1.00 0.00 H new ATOM 711 N CYS A 50 8.150 2.742 -3.815 1.00 0.00 N ATOM 712 CA CYS A 50 9.025 1.799 -4.488 1.00 0.00 C ATOM 713 C CYS A 50 8.964 2.005 -6.000 1.00 0.00 C ATOM 714 O CYS A 50 8.246 1.255 -6.682 1.00 0.00 O ATOM 715 CB CYS A 50 8.666 0.360 -4.100 1.00 0.00 C ATOM 716 SG CYS A 50 9.643 -0.285 -2.698 1.00 0.00 S ATOM 0 H CYS A 50 7.230 2.371 -3.579 1.00 0.00 H new ATOM 0 HA CYS A 50 10.051 1.980 -4.168 1.00 0.00 H new ATOM 0 HB2 CYS A 50 7.607 0.315 -3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 50 8.814 -0.288 -4.964 1.00 0.00 H new TER 721 CYS A 50