USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 227 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 32 TYR OH : rot 30:sc= 0.957 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.924! C(o=0.033!,f=-3.2!) USER MOD Set 2.1: A 24 THR OG1 : rot 5:sc= 1.02 USER MOD Set 2.2: A 26 GLN : amide:sc= -1.11 X(o=-0.086,f=-0.32) USER MOD Set 3.1: A 2 GLN : amide:sc= -1.82 K(o=-2,f=-3.6!) USER MOD Set 3.2: A 13 TYR OH : rot 80:sc= -0.2 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HE2:sc= 0.226 F(o=-0.8,f=0.23) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00748 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0543 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -27:sc= 0.0126 USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -20:sc= -0.0571 USER MOD ----------------------------------------------------------------- ATOM 16 N GLN A 2 -5.230 5.844 -1.523 1.00 0.00 N ATOM 17 CA GLN A 2 -3.979 6.208 -0.946 1.00 0.00 C ATOM 18 C GLN A 2 -3.116 6.813 -2.047 1.00 0.00 C ATOM 19 O GLN A 2 -3.146 6.349 -3.189 1.00 0.00 O ATOM 20 CB GLN A 2 -3.293 4.992 -0.327 1.00 0.00 C ATOM 21 CG GLN A 2 -2.084 5.355 0.512 1.00 0.00 C ATOM 22 CD GLN A 2 -2.440 6.199 1.732 1.00 0.00 C ATOM 23 OE1 GLN A 2 -1.653 7.043 2.164 1.00 0.00 O ATOM 24 NE2 GLN A 2 -3.587 5.951 2.319 1.00 0.00 N ATOM 0 HA GLN A 2 -4.131 6.933 -0.146 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.010 4.454 0.293 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.986 4.312 -1.121 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.588 4.441 0.841 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.370 5.901 -0.105 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.215 5.245 1.934 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.851 6.464 3.160 1.00 0.00 H new ATOM 33 N SER A 3 -2.393 7.844 -1.722 1.00 0.00 N ATOM 34 CA SER A 3 -1.586 8.539 -2.682 1.00 0.00 C ATOM 35 C SER A 3 -0.158 7.967 -2.747 1.00 0.00 C ATOM 36 O SER A 3 0.211 7.086 -1.955 1.00 0.00 O ATOM 37 CB SER A 3 -1.580 10.012 -2.327 1.00 0.00 C ATOM 38 OG SER A 3 -2.924 10.491 -2.205 1.00 0.00 O ATOM 0 H SER A 3 -2.346 8.229 -0.779 1.00 0.00 H new ATOM 0 HA SER A 3 -2.011 8.405 -3.677 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.043 10.167 -1.391 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.052 10.578 -3.095 1.00 0.00 H new ATOM 0 HG SER A 3 -2.912 11.443 -1.974 1.00 0.00 H new ATOM 44 N HIS A 4 0.615 8.458 -3.704 1.00 0.00 N ATOM 45 CA HIS A 4 1.995 8.038 -3.941 1.00 0.00 C ATOM 46 C HIS A 4 2.832 8.224 -2.660 1.00 0.00 C ATOM 47 O HIS A 4 2.747 9.260 -2.004 1.00 0.00 O ATOM 48 CB HIS A 4 2.559 8.869 -5.112 1.00 0.00 C ATOM 49 CG HIS A 4 3.888 8.425 -5.667 1.00 0.00 C ATOM 50 ND1 HIS A 4 4.442 7.201 -5.779 1.00 0.00 N flip ATOM 51 CD2 HIS A 4 4.772 9.287 -6.263 1.00 0.00 C flip ATOM 52 CE1 HIS A 4 5.628 7.351 -6.434 1.00 0.00 C flip ATOM 53 NE2 HIS A 4 5.804 8.617 -6.714 1.00 0.00 N flip ATOM 0 H HIS A 4 0.296 9.176 -4.354 1.00 0.00 H new ATOM 0 HA HIS A 4 2.035 6.981 -4.202 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.829 8.858 -5.922 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.654 9.904 -4.783 1.00 0.00 H new ATOM 0 HD1 HIS A 4 4.047 6.325 -5.437 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.638 10.355 -6.348 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.312 6.553 -6.682 1.00 0.00 H new ATOM 62 N TYR A 5 3.583 7.175 -2.298 1.00 0.00 N ATOM 63 CA TYR A 5 4.423 7.114 -1.076 1.00 0.00 C ATOM 64 C TYR A 5 3.589 6.962 0.193 1.00 0.00 C ATOM 65 O TYR A 5 4.106 7.087 1.313 1.00 0.00 O ATOM 66 CB TYR A 5 5.415 8.291 -0.934 1.00 0.00 C ATOM 67 CG TYR A 5 6.492 8.342 -1.992 1.00 0.00 C ATOM 68 CD1 TYR A 5 7.448 7.339 -2.082 1.00 0.00 C ATOM 69 CD2 TYR A 5 6.566 9.397 -2.884 1.00 0.00 C ATOM 70 CE1 TYR A 5 8.445 7.386 -3.033 1.00 0.00 C ATOM 71 CE2 TYR A 5 7.560 9.451 -3.839 1.00 0.00 C ATOM 72 CZ TYR A 5 8.494 8.441 -3.910 1.00 0.00 C ATOM 73 OH TYR A 5 9.483 8.490 -4.860 1.00 0.00 O ATOM 0 H TYR A 5 3.630 6.321 -2.854 1.00 0.00 H new ATOM 0 HA TYR A 5 5.025 6.215 -1.204 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.855 9.226 -0.961 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.890 8.232 0.045 1.00 0.00 H new ATOM 0 HD1 TYR A 5 7.410 6.507 -1.395 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.835 10.190 -2.832 1.00 0.00 H new ATOM 0 HE1 TYR A 5 9.182 6.599 -3.088 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.606 10.281 -4.528 1.00 0.00 H new ATOM 0 HH TYR A 5 9.376 9.300 -5.402 1.00 0.00 H new ATOM 83 N GLY A 6 2.323 6.672 0.026 1.00 0.00 N ATOM 84 CA GLY A 6 1.471 6.447 1.150 1.00 0.00 C ATOM 85 C GLY A 6 1.309 4.980 1.416 1.00 0.00 C ATOM 86 O GLY A 6 1.556 4.150 0.518 1.00 0.00 O ATOM 0 H GLY A 6 1.866 6.588 -0.882 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.888 6.936 2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.495 6.897 0.967 1.00 0.00 H new ATOM 90 N GLN A 7 0.902 4.655 2.623 1.00 0.00 N ATOM 91 CA GLN A 7 0.692 3.288 3.026 1.00 0.00 C ATOM 92 C GLN A 7 -0.654 2.839 2.525 1.00 0.00 C ATOM 93 O GLN A 7 -1.677 3.198 3.088 1.00 0.00 O ATOM 94 CB GLN A 7 0.750 3.145 4.545 1.00 0.00 C ATOM 95 CG GLN A 7 0.754 1.699 5.036 1.00 0.00 C ATOM 96 CD GLN A 7 0.795 1.601 6.548 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.325 2.475 7.224 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.285 0.530 7.081 1.00 0.00 N ATOM 0 H GLN A 7 0.707 5.338 3.355 1.00 0.00 H new ATOM 0 HA GLN A 7 1.482 2.669 2.601 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.647 3.644 4.912 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.104 3.663 4.981 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.136 1.190 4.666 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.616 1.179 4.618 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.149 -0.178 6.488 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.319 0.398 8.092 1.00 0.00 H new ATOM 107 N CYS A 8 -0.642 2.095 1.464 1.00 0.00 N ATOM 108 CA CYS A 8 -1.854 1.637 0.823 1.00 0.00 C ATOM 109 C CYS A 8 -2.558 0.551 1.609 1.00 0.00 C ATOM 110 O CYS A 8 -3.678 0.724 2.023 1.00 0.00 O ATOM 111 CB CYS A 8 -1.537 1.166 -0.580 1.00 0.00 C ATOM 112 SG CYS A 8 -0.047 0.114 -0.668 1.00 0.00 S ATOM 0 H CYS A 8 0.214 1.780 1.007 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.544 2.480 0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.389 0.610 -0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.399 2.034 -1.225 1.00 0.00 H new ATOM 117 N GLY A 9 -1.903 -0.550 1.831 1.00 0.00 N ATOM 118 CA GLY A 9 -2.556 -1.621 2.509 1.00 0.00 C ATOM 119 C GLY A 9 -1.633 -2.723 2.885 1.00 0.00 C ATOM 120 O GLY A 9 -1.354 -3.622 2.086 1.00 0.00 O ATOM 0 H GLY A 9 -0.936 -0.725 1.557 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.036 -1.235 3.408 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.346 -2.018 1.872 1.00 0.00 H new ATOM 124 N GLY A 10 -1.088 -2.616 4.053 1.00 0.00 N ATOM 125 CA GLY A 10 -0.287 -3.672 4.596 1.00 0.00 C ATOM 126 C GLY A 10 -1.110 -4.464 5.573 1.00 0.00 C ATOM 127 O GLY A 10 -2.301 -4.143 5.772 1.00 0.00 O ATOM 0 H GLY A 10 -1.183 -1.800 4.657 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.073 -4.320 3.796 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.592 -3.260 5.092 1.00 0.00 H new ATOM 131 N ILE A 11 -0.522 -5.460 6.182 1.00 0.00 N ATOM 132 CA ILE A 11 -1.201 -6.264 7.176 1.00 0.00 C ATOM 133 C ILE A 11 -1.550 -5.394 8.383 1.00 0.00 C ATOM 134 O ILE A 11 -0.668 -4.818 9.022 1.00 0.00 O ATOM 135 CB ILE A 11 -0.320 -7.475 7.631 1.00 0.00 C ATOM 136 CG1 ILE A 11 -0.032 -8.409 6.438 1.00 0.00 C ATOM 137 CG2 ILE A 11 -0.986 -8.244 8.777 1.00 0.00 C ATOM 138 CD1 ILE A 11 0.867 -9.586 6.768 1.00 0.00 C ATOM 0 H ILE A 11 0.443 -5.741 6.006 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.112 -6.662 6.729 1.00 0.00 H new ATOM 0 HB ILE A 11 0.628 -7.085 8.001 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.978 -8.787 6.051 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.429 -7.828 5.640 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.351 -9.079 9.072 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.128 -7.578 9.628 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.954 -8.622 8.447 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.018 -10.191 5.874 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.830 -9.220 7.125 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.400 -10.194 7.543 1.00 0.00 H new ATOM 150 N GLY A 12 -2.828 -5.248 8.639 1.00 0.00 N ATOM 151 CA GLY A 12 -3.269 -4.487 9.779 1.00 0.00 C ATOM 152 C GLY A 12 -3.647 -3.072 9.414 1.00 0.00 C ATOM 153 O GLY A 12 -3.816 -2.220 10.288 1.00 0.00 O ATOM 0 H GLY A 12 -3.578 -5.646 8.074 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.126 -4.983 10.234 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.477 -4.467 10.528 1.00 0.00 H new ATOM 157 N TYR A 13 -3.760 -2.805 8.135 1.00 0.00 N ATOM 158 CA TYR A 13 -4.172 -1.503 7.685 1.00 0.00 C ATOM 159 C TYR A 13 -5.576 -1.616 7.112 1.00 0.00 C ATOM 160 O TYR A 13 -5.783 -2.242 6.075 1.00 0.00 O ATOM 161 CB TYR A 13 -3.184 -0.959 6.641 1.00 0.00 C ATOM 162 CG TYR A 13 -3.420 0.486 6.233 1.00 0.00 C ATOM 163 CD1 TYR A 13 -2.899 1.531 6.986 1.00 0.00 C ATOM 164 CD2 TYR A 13 -4.134 0.802 5.091 1.00 0.00 C ATOM 165 CE1 TYR A 13 -3.083 2.845 6.611 1.00 0.00 C ATOM 166 CE2 TYR A 13 -4.327 2.119 4.710 1.00 0.00 C ATOM 167 CZ TYR A 13 -3.798 3.133 5.470 1.00 0.00 C ATOM 168 OH TYR A 13 -3.977 4.445 5.086 1.00 0.00 O ATOM 0 H TYR A 13 -3.572 -3.475 7.389 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.179 -0.801 8.519 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.172 -1.050 7.037 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.235 -1.586 5.751 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.339 1.310 7.883 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.548 0.008 4.487 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.669 3.644 7.209 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.892 2.348 3.818 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.169 4.767 4.634 1.00 0.00 H new ATOM 178 N SER A 14 -6.524 -1.036 7.797 1.00 0.00 N ATOM 179 CA SER A 14 -7.922 -1.093 7.415 1.00 0.00 C ATOM 180 C SER A 14 -8.370 0.233 6.794 1.00 0.00 C ATOM 181 O SER A 14 -9.539 0.625 6.895 1.00 0.00 O ATOM 182 CB SER A 14 -8.737 -1.415 8.674 1.00 0.00 C ATOM 183 OG SER A 14 -8.363 -0.558 9.760 1.00 0.00 O ATOM 0 H SER A 14 -6.352 -0.502 8.649 1.00 0.00 H new ATOM 0 HA SER A 14 -8.077 -1.865 6.662 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.800 -1.298 8.463 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.580 -2.456 8.957 1.00 0.00 H new ATOM 0 HG SER A 14 -8.897 -0.781 10.551 1.00 0.00 H new ATOM 189 N GLY A 15 -7.456 0.896 6.133 1.00 0.00 N ATOM 190 CA GLY A 15 -7.749 2.177 5.555 1.00 0.00 C ATOM 191 C GLY A 15 -7.963 2.102 4.060 1.00 0.00 C ATOM 192 O GLY A 15 -8.386 1.056 3.543 1.00 0.00 O ATOM 0 H GLY A 15 -6.502 0.567 5.983 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.641 2.589 6.026 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.930 2.864 5.768 1.00 0.00 H new ATOM 196 N PRO A 16 -7.709 3.196 3.337 1.00 0.00 N ATOM 197 CA PRO A 16 -7.856 3.232 1.895 1.00 0.00 C ATOM 198 C PRO A 16 -6.702 2.502 1.200 1.00 0.00 C ATOM 199 O PRO A 16 -5.587 3.020 1.100 1.00 0.00 O ATOM 200 CB PRO A 16 -7.858 4.722 1.566 1.00 0.00 C ATOM 201 CG PRO A 16 -7.105 5.372 2.673 1.00 0.00 C ATOM 202 CD PRO A 16 -7.250 4.490 3.881 1.00 0.00 C ATOM 0 HA PRO A 16 -8.759 2.729 1.551 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.384 4.912 0.603 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.875 5.109 1.502 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.055 5.492 2.407 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.498 6.369 2.874 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.304 4.385 4.412 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.969 4.901 4.589 1.00 0.00 H new ATOM 210 N THR A 17 -6.985 1.312 0.750 1.00 0.00 N ATOM 211 CA THR A 17 -6.000 0.424 0.201 1.00 0.00 C ATOM 212 C THR A 17 -5.748 0.633 -1.295 1.00 0.00 C ATOM 213 O THR A 17 -4.734 0.167 -1.832 1.00 0.00 O ATOM 214 CB THR A 17 -6.422 -1.027 0.482 1.00 0.00 C ATOM 215 OG1 THR A 17 -7.804 -1.192 0.110 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.265 -1.362 1.961 1.00 0.00 C ATOM 0 H THR A 17 -7.928 0.924 0.755 1.00 0.00 H new ATOM 0 HA THR A 17 -5.053 0.649 0.691 1.00 0.00 H new ATOM 0 HB THR A 17 -5.785 -1.695 -0.098 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.082 -2.116 0.284 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.570 -2.394 2.135 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.222 -1.237 2.254 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.890 -0.694 2.554 1.00 0.00 H new ATOM 224 N VAL A 18 -6.640 1.334 -1.963 1.00 0.00 N ATOM 225 CA VAL A 18 -6.517 1.538 -3.398 1.00 0.00 C ATOM 226 C VAL A 18 -5.616 2.734 -3.685 1.00 0.00 C ATOM 227 O VAL A 18 -5.855 3.826 -3.181 1.00 0.00 O ATOM 228 CB VAL A 18 -7.907 1.745 -4.066 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.776 1.902 -5.575 1.00 0.00 C ATOM 230 CG2 VAL A 18 -8.837 0.587 -3.732 1.00 0.00 C ATOM 0 H VAL A 18 -7.458 1.773 -1.540 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.070 0.640 -3.824 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.336 2.665 -3.668 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.764 2.045 -6.013 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.152 2.767 -5.798 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.319 1.006 -5.996 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.804 0.749 -4.207 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.404 -0.344 -4.097 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.969 0.526 -2.652 1.00 0.00 H new ATOM 240 N CYS A 19 -4.591 2.520 -4.470 1.00 0.00 N ATOM 241 CA CYS A 19 -3.647 3.567 -4.820 1.00 0.00 C ATOM 242 C CYS A 19 -4.177 4.484 -5.925 1.00 0.00 C ATOM 243 O CYS A 19 -5.273 4.273 -6.466 1.00 0.00 O ATOM 244 CB CYS A 19 -2.309 2.954 -5.223 1.00 0.00 C ATOM 245 SG CYS A 19 -1.468 2.089 -3.868 1.00 0.00 S ATOM 0 H CYS A 19 -4.381 1.614 -4.889 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.505 4.188 -3.936 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.472 2.255 -6.043 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.657 3.742 -5.600 1.00 0.00 H new ATOM 250 N ALA A 20 -3.409 5.505 -6.246 1.00 0.00 N ATOM 251 CA ALA A 20 -3.781 6.458 -7.259 1.00 0.00 C ATOM 252 C ALA A 20 -3.337 5.986 -8.641 1.00 0.00 C ATOM 253 O ALA A 20 -2.681 4.927 -8.772 1.00 0.00 O ATOM 254 CB ALA A 20 -3.200 7.821 -6.931 1.00 0.00 C ATOM 0 H ALA A 20 -2.508 5.693 -5.808 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.868 6.543 -7.276 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.487 8.534 -7.703 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.582 8.157 -5.967 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.113 7.752 -6.887 1.00 0.00 H new ATOM 260 N SER A 21 -3.673 6.758 -9.653 1.00 0.00 N ATOM 261 CA SER A 21 -3.360 6.437 -11.033 1.00 0.00 C ATOM 262 C SER A 21 -1.848 6.324 -11.258 1.00 0.00 C ATOM 263 O SER A 21 -1.096 7.252 -10.957 1.00 0.00 O ATOM 264 CB SER A 21 -3.936 7.519 -11.930 1.00 0.00 C ATOM 265 OG SER A 21 -5.333 7.687 -11.680 1.00 0.00 O ATOM 0 H SER A 21 -4.177 7.637 -9.541 1.00 0.00 H new ATOM 0 HA SER A 21 -3.801 5.469 -11.273 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.414 8.460 -11.756 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.777 7.255 -12.976 1.00 0.00 H new ATOM 0 HG SER A 21 -5.688 8.389 -12.265 1.00 0.00 H new ATOM 271 N GLY A 22 -1.418 5.177 -11.739 1.00 0.00 N ATOM 272 CA GLY A 22 -0.023 4.979 -12.053 1.00 0.00 C ATOM 273 C GLY A 22 0.789 4.505 -10.869 1.00 0.00 C ATOM 274 O GLY A 22 2.010 4.382 -10.959 1.00 0.00 O ATOM 0 H GLY A 22 -2.015 4.370 -11.920 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.062 4.251 -12.859 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.397 5.915 -12.423 1.00 0.00 H new ATOM 278 N THR A 23 0.133 4.237 -9.762 1.00 0.00 N ATOM 279 CA THR A 23 0.828 3.762 -8.593 1.00 0.00 C ATOM 280 C THR A 23 0.303 2.390 -8.177 1.00 0.00 C ATOM 281 O THR A 23 -0.916 2.140 -8.199 1.00 0.00 O ATOM 282 CB THR A 23 0.757 4.770 -7.401 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.600 5.034 -7.031 1.00 0.00 O ATOM 284 CG2 THR A 23 1.430 6.088 -7.754 1.00 0.00 C ATOM 0 H THR A 23 -0.876 4.340 -9.649 1.00 0.00 H new ATOM 0 HA THR A 23 1.880 3.670 -8.863 1.00 0.00 H new ATOM 0 HB THR A 23 1.281 4.309 -6.564 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.182 4.908 -7.809 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.365 6.769 -6.905 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.478 5.908 -7.995 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.931 6.532 -8.615 1.00 0.00 H new ATOM 292 N THR A 24 1.202 1.507 -7.842 1.00 0.00 N ATOM 293 CA THR A 24 0.855 0.179 -7.425 1.00 0.00 C ATOM 294 C THR A 24 1.135 0.016 -5.941 1.00 0.00 C ATOM 295 O THR A 24 2.080 0.605 -5.424 1.00 0.00 O ATOM 296 CB THR A 24 1.633 -0.886 -8.247 1.00 0.00 C ATOM 297 OG1 THR A 24 3.048 -0.579 -8.277 1.00 0.00 O ATOM 298 CG2 THR A 24 1.101 -0.974 -9.669 1.00 0.00 C ATOM 0 H THR A 24 2.205 1.692 -7.851 1.00 0.00 H new ATOM 0 HA THR A 24 -0.209 0.026 -7.606 1.00 0.00 H new ATOM 0 HB THR A 24 1.488 -1.849 -7.757 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.227 0.195 -7.703 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.663 -1.727 -10.222 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.047 -1.252 -9.647 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.211 -0.007 -10.159 1.00 0.00 H new ATOM 306 N CYS A 25 0.320 -0.738 -5.265 1.00 0.00 N ATOM 307 CA CYS A 25 0.500 -0.955 -3.851 1.00 0.00 C ATOM 308 C CYS A 25 1.548 -2.036 -3.637 1.00 0.00 C ATOM 309 O CYS A 25 1.254 -3.236 -3.727 1.00 0.00 O ATOM 310 CB CYS A 25 -0.831 -1.342 -3.188 1.00 0.00 C ATOM 311 SG CYS A 25 -0.724 -1.640 -1.393 1.00 0.00 S ATOM 0 H CYS A 25 -0.484 -1.219 -5.669 1.00 0.00 H new ATOM 0 HA CYS A 25 0.844 -0.031 -3.386 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.556 -0.549 -3.369 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.215 -2.241 -3.670 1.00 0.00 H new ATOM 316 N GLN A 26 2.768 -1.625 -3.414 1.00 0.00 N ATOM 317 CA GLN A 26 3.853 -2.551 -3.246 1.00 0.00 C ATOM 318 C GLN A 26 4.087 -2.810 -1.781 1.00 0.00 C ATOM 319 O GLN A 26 4.172 -1.878 -0.980 1.00 0.00 O ATOM 320 CB GLN A 26 5.123 -2.031 -3.912 1.00 0.00 C ATOM 321 CG GLN A 26 4.956 -1.746 -5.395 1.00 0.00 C ATOM 322 CD GLN A 26 6.240 -1.301 -6.057 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.336 -1.704 -5.663 1.00 0.00 O ATOM 324 NE2 GLN A 26 6.124 -0.461 -7.045 1.00 0.00 N ATOM 0 H GLN A 26 3.036 -0.643 -3.344 1.00 0.00 H new ATOM 0 HA GLN A 26 3.585 -3.490 -3.730 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.440 -1.118 -3.408 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.920 -2.763 -3.778 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.588 -2.643 -5.893 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.198 -0.974 -5.528 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.200 -0.149 -7.344 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.957 -0.115 -7.520 1.00 0.00 H new ATOM 333 N VAL A 27 4.178 -4.055 -1.431 1.00 0.00 N ATOM 334 CA VAL A 27 4.367 -4.448 -0.059 1.00 0.00 C ATOM 335 C VAL A 27 5.857 -4.389 0.279 1.00 0.00 C ATOM 336 O VAL A 27 6.631 -5.268 -0.122 1.00 0.00 O ATOM 337 CB VAL A 27 3.816 -5.882 0.193 1.00 0.00 C ATOM 338 CG1 VAL A 27 3.940 -6.269 1.654 1.00 0.00 C ATOM 339 CG2 VAL A 27 2.366 -5.993 -0.267 1.00 0.00 C ATOM 0 H VAL A 27 4.124 -4.834 -2.087 1.00 0.00 H new ATOM 0 HA VAL A 27 3.816 -3.761 0.583 1.00 0.00 H new ATOM 0 HB VAL A 27 4.419 -6.576 -0.392 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.547 -7.275 1.798 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.989 -6.243 1.949 1.00 0.00 H new ATOM 0 HG13 VAL A 27 3.373 -5.567 2.266 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.002 -7.003 -0.081 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.754 -5.279 0.284 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.305 -5.776 -1.333 1.00 0.00 H new ATOM 349 N LEU A 28 6.266 -3.337 0.963 1.00 0.00 N ATOM 350 CA LEU A 28 7.670 -3.154 1.320 1.00 0.00 C ATOM 351 C LEU A 28 7.971 -3.958 2.560 1.00 0.00 C ATOM 352 O LEU A 28 8.979 -4.650 2.651 1.00 0.00 O ATOM 353 CB LEU A 28 7.986 -1.677 1.601 1.00 0.00 C ATOM 354 CG LEU A 28 7.647 -0.660 0.508 1.00 0.00 C ATOM 355 CD1 LEU A 28 8.107 0.717 0.929 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.280 -1.039 -0.817 1.00 0.00 C ATOM 0 H LEU A 28 5.648 -2.592 1.285 1.00 0.00 H new ATOM 0 HA LEU A 28 8.283 -3.488 0.482 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.455 -1.386 2.507 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.051 -1.596 1.816 1.00 0.00 H new ATOM 0 HG LEU A 28 6.566 -0.656 0.372 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.863 1.437 0.148 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.605 1.001 1.854 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.185 0.707 1.090 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.019 -0.296 -1.571 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.364 -1.077 -0.705 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.913 -2.017 -1.129 1.00 0.00 H new ATOM 368 N ASN A 29 7.070 -3.864 3.488 1.00 0.00 N ATOM 369 CA ASN A 29 7.145 -4.545 4.752 1.00 0.00 C ATOM 370 C ASN A 29 5.814 -5.210 4.906 1.00 0.00 C ATOM 371 O ASN A 29 4.887 -4.800 4.237 1.00 0.00 O ATOM 372 CB ASN A 29 7.340 -3.545 5.912 1.00 0.00 C ATOM 373 CG ASN A 29 8.596 -2.707 5.810 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.482 -1.545 5.215 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 9.656 -3.092 6.295 1.00 0.00 N flip ATOM 0 H ASN A 29 6.231 -3.292 3.387 1.00 0.00 H new ATOM 0 HA ASN A 29 7.984 -5.241 4.778 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.477 -2.881 5.952 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.361 -4.097 6.852 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.707 -4.003 6.751 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.486 -2.501 6.242 1.00 0.00 H new ATOM 382 N PRO A 30 5.658 -6.213 5.781 1.00 0.00 N ATOM 383 CA PRO A 30 4.380 -6.915 5.927 1.00 0.00 C ATOM 384 C PRO A 30 3.251 -5.970 6.324 1.00 0.00 C ATOM 385 O PRO A 30 2.123 -6.120 5.889 1.00 0.00 O ATOM 386 CB PRO A 30 4.646 -7.932 7.044 1.00 0.00 C ATOM 387 CG PRO A 30 6.127 -8.090 7.070 1.00 0.00 C ATOM 388 CD PRO A 30 6.688 -6.760 6.679 1.00 0.00 C ATOM 0 HA PRO A 30 4.059 -7.373 4.992 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.269 -7.574 8.002 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.150 -8.881 6.841 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.471 -8.383 8.062 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.449 -8.868 6.378 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.848 -6.119 7.546 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.649 -6.861 6.175 1.00 0.00 H new ATOM 396 N TYR A 31 3.571 -4.975 7.124 1.00 0.00 N ATOM 397 CA TYR A 31 2.554 -4.066 7.596 1.00 0.00 C ATOM 398 C TYR A 31 2.585 -2.773 6.789 1.00 0.00 C ATOM 399 O TYR A 31 1.563 -2.104 6.630 1.00 0.00 O ATOM 400 CB TYR A 31 2.800 -3.762 9.077 1.00 0.00 C ATOM 401 CG TYR A 31 3.025 -5.004 9.915 1.00 0.00 C ATOM 402 CD1 TYR A 31 1.966 -5.711 10.455 1.00 0.00 C ATOM 403 CD2 TYR A 31 4.309 -5.471 10.150 1.00 0.00 C ATOM 404 CE1 TYR A 31 2.179 -6.851 11.200 1.00 0.00 C ATOM 405 CE2 TYR A 31 4.528 -6.603 10.890 1.00 0.00 C ATOM 406 CZ TYR A 31 3.465 -7.289 11.415 1.00 0.00 C ATOM 407 OH TYR A 31 3.691 -8.432 12.150 1.00 0.00 O ATOM 0 H TYR A 31 4.515 -4.778 7.456 1.00 0.00 H new ATOM 0 HA TYR A 31 1.574 -4.527 7.474 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.668 -3.109 9.167 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.946 -3.214 9.475 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.956 -5.364 10.290 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.152 -4.933 9.742 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.343 -7.396 11.612 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.536 -6.953 11.059 1.00 0.00 H new ATOM 0 HH TYR A 31 4.655 -8.600 12.205 1.00 0.00 H new ATOM 417 N TYR A 32 3.740 -2.443 6.235 1.00 0.00 N ATOM 418 CA TYR A 32 3.850 -1.246 5.445 1.00 0.00 C ATOM 419 C TYR A 32 3.877 -1.560 3.955 1.00 0.00 C ATOM 420 O TYR A 32 4.862 -2.107 3.433 1.00 0.00 O ATOM 421 CB TYR A 32 5.086 -0.407 5.827 1.00 0.00 C ATOM 422 CG TYR A 32 5.113 0.937 5.134 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.369 1.995 5.621 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.858 1.139 3.981 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.353 3.212 4.979 1.00 0.00 C ATOM 426 CE2 TYR A 32 5.854 2.356 3.338 1.00 0.00 C ATOM 427 CZ TYR A 32 5.097 3.390 3.843 1.00 0.00 C ATOM 428 OH TYR A 32 5.069 4.605 3.194 1.00 0.00 O ATOM 0 H TYR A 32 4.600 -2.985 6.321 1.00 0.00 H new ATOM 0 HA TYR A 32 2.961 -0.654 5.662 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.098 -0.255 6.906 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.990 -0.961 5.573 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.789 1.864 6.523 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.450 0.329 3.582 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.756 4.023 5.369 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.441 2.499 2.443 1.00 0.00 H new ATOM 0 HH TYR A 32 4.909 5.320 3.845 1.00 0.00 H new ATOM 438 N SER A 33 2.867 -1.147 3.280 1.00 0.00 N ATOM 439 CA SER A 33 2.791 -1.264 1.859 1.00 0.00 C ATOM 440 C SER A 33 2.722 0.146 1.327 1.00 0.00 C ATOM 441 O SER A 33 2.124 0.992 1.972 1.00 0.00 O ATOM 442 CB SER A 33 1.557 -2.069 1.481 1.00 0.00 C ATOM 443 OG SER A 33 1.598 -3.354 2.077 1.00 0.00 O ATOM 0 H SER A 33 2.050 -0.708 3.703 1.00 0.00 H new ATOM 0 HA SER A 33 3.651 -1.785 1.438 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.659 -1.541 1.803 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.498 -2.167 0.397 1.00 0.00 H new ATOM 0 HG SER A 33 2.521 -3.569 2.327 1.00 0.00 H new ATOM 449 N GLN A 34 3.321 0.412 0.204 1.00 0.00 N ATOM 450 CA GLN A 34 3.415 1.767 -0.278 1.00 0.00 C ATOM 451 C GLN A 34 2.975 1.876 -1.731 1.00 0.00 C ATOM 452 O GLN A 34 3.272 0.998 -2.545 1.00 0.00 O ATOM 453 CB GLN A 34 4.855 2.254 -0.097 1.00 0.00 C ATOM 454 CG GLN A 34 5.108 3.690 -0.497 1.00 0.00 C ATOM 455 CD GLN A 34 6.519 4.142 -0.174 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.438 4.004 -0.978 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.711 4.670 0.996 1.00 0.00 N ATOM 0 H GLN A 34 3.753 -0.288 -0.399 1.00 0.00 H new ATOM 0 HA GLN A 34 2.741 2.400 0.299 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.133 2.132 0.950 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.514 1.611 -0.680 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.929 3.803 -1.566 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.396 4.337 0.015 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.930 4.772 1.644 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.643 4.983 1.268 1.00 0.00 H new ATOM 466 N CYS A 35 2.230 2.926 -2.033 1.00 0.00 N ATOM 467 CA CYS A 35 1.812 3.207 -3.395 1.00 0.00 C ATOM 468 C CYS A 35 2.969 3.758 -4.197 1.00 0.00 C ATOM 469 O CYS A 35 3.422 4.900 -3.970 1.00 0.00 O ATOM 470 CB CYS A 35 0.653 4.193 -3.428 1.00 0.00 C ATOM 471 SG CYS A 35 -0.860 3.594 -2.642 1.00 0.00 S ATOM 0 H CYS A 35 1.900 3.603 -1.346 1.00 0.00 H new ATOM 0 HA CYS A 35 1.478 2.268 -3.837 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.963 5.115 -2.936 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.434 4.443 -4.466 1.00 0.00 H new ATOM 476 N LEU A 36 3.456 2.951 -5.094 1.00 0.00 N ATOM 477 CA LEU A 36 4.559 3.270 -5.955 1.00 0.00 C ATOM 478 C LEU A 36 4.154 2.978 -7.369 1.00 0.00 C ATOM 479 O LEU A 36 3.987 3.912 -8.146 1.00 0.00 O ATOM 480 CB LEU A 36 5.771 2.436 -5.580 1.00 0.00 C ATOM 481 CG LEU A 36 6.322 2.651 -4.184 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.387 1.621 -3.886 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.895 4.053 -4.060 1.00 0.00 C ATOM 484 OXT LEU A 36 3.894 1.803 -7.688 1.00 0.00 O ATOM 0 H LEU A 36 3.081 2.016 -5.252 1.00 0.00 H new ATOM 0 HA LEU A 36 4.821 4.323 -5.850 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.510 1.383 -5.687 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.565 2.642 -6.298 1.00 0.00 H new ATOM 0 HG LEU A 36 5.514 2.539 -3.461 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.778 1.782 -2.881 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.956 0.622 -3.952 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.197 1.715 -4.610 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.288 4.198 -3.054 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.698 4.183 -4.786 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.110 4.785 -4.252 1.00 0.00 H new