USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 232 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc=-0.00389 (180deg=-0.00389) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.61! C(o=-3.6!,f=-4.3!) USER MOD Single : A 15 TYR OH : rot 37:sc= 0.691 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.352 X(o=-0.35,f=-0.07) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.285 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -10.718 3.341 3.673 1.00 0.00 N HETATM 2 CA PCA A 1 -10.765 4.494 2.772 1.00 0.00 C HETATM 3 CB PCA A 1 -10.588 5.658 3.775 1.00 0.00 C HETATM 4 CG PCA A 1 -10.453 5.158 5.136 1.00 0.00 C HETATM 5 CD PCA A 1 -10.549 3.636 4.988 1.00 0.00 C HETATM 6 OE PCA A 1 -10.480 2.836 5.921 1.00 0.00 O HETATM 7 C PCA A 1 -9.634 4.480 1.739 1.00 0.00 C HETATM 8 O PCA A 1 -9.816 4.949 0.610 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.504 3.399 4.352 1.00 0.00 H new HETATM 0 HA PCA A 1 -11.671 4.539 2.168 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -9.706 6.241 3.509 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -11.445 6.329 3.714 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -9.502 5.456 5.577 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -11.240 5.546 5.783 1.00 0.00 H new ATOM 15 N GLY A 2 -8.476 3.938 2.136 1.00 0.00 N ATOM 16 CA GLY A 2 -7.327 3.865 1.248 1.00 0.00 C ATOM 17 C GLY A 2 -6.040 4.309 1.916 1.00 0.00 C ATOM 18 O GLY A 2 -5.249 5.042 1.318 1.00 0.00 O ATOM 0 H GLY A 2 -8.318 3.547 3.065 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.212 2.841 0.893 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.510 4.487 0.372 1.00 0.00 H new ATOM 22 N CYS A 3 -5.837 3.858 3.161 1.00 0.00 N ATOM 23 CA CYS A 3 -4.640 4.203 3.929 1.00 0.00 C ATOM 24 C CYS A 3 -4.090 2.980 4.661 1.00 0.00 C ATOM 25 O CYS A 3 -4.724 2.453 5.583 1.00 0.00 O ATOM 26 CB CYS A 3 -4.950 5.324 4.932 1.00 0.00 C ATOM 27 SG CYS A 3 -3.555 6.453 5.265 1.00 0.00 S ATOM 0 H CYS A 3 -6.491 3.252 3.656 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.881 4.555 3.230 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.791 5.907 4.556 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.269 4.874 5.872 1.00 0.00 H new ATOM 32 N ALA A 4 -2.911 2.525 4.226 1.00 0.00 N ATOM 33 CA ALA A 4 -2.245 1.376 4.836 1.00 0.00 C ATOM 34 C ALA A 4 -0.893 1.784 5.421 1.00 0.00 C ATOM 35 O ALA A 4 -0.236 2.692 4.905 1.00 0.00 O ATOM 36 CB ALA A 4 -2.067 0.259 3.818 1.00 0.00 C ATOM 0 H ALA A 4 -2.397 2.940 3.448 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.874 1.008 5.647 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.569 -0.588 4.290 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.043 -0.054 3.447 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.461 0.618 2.986 1.00 0.00 H new ATOM 42 N PHE A 5 -0.489 1.103 6.500 1.00 0.00 N ATOM 43 CA PHE A 5 0.786 1.384 7.175 1.00 0.00 C ATOM 44 C PHE A 5 1.913 0.508 6.615 1.00 0.00 C ATOM 45 O PHE A 5 1.655 -0.427 5.850 1.00 0.00 O ATOM 46 CB PHE A 5 0.639 1.160 8.688 1.00 0.00 C ATOM 47 CG PHE A 5 -0.230 2.179 9.373 1.00 0.00 C ATOM 48 CD1 PHE A 5 -1.595 1.974 9.498 1.00 0.00 C ATOM 49 CD2 PHE A 5 0.319 3.341 9.893 1.00 0.00 C ATOM 50 CE1 PHE A 5 -2.396 2.908 10.127 1.00 0.00 C ATOM 51 CE2 PHE A 5 -0.476 4.278 10.523 1.00 0.00 C ATOM 52 CZ PHE A 5 -1.835 4.062 10.641 1.00 0.00 C ATOM 0 H PHE A 5 -1.029 0.350 6.927 1.00 0.00 H new ATOM 0 HA PHE A 5 1.048 2.426 6.991 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.223 0.167 8.860 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.628 1.174 9.145 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.038 1.073 9.099 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.381 3.515 9.804 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.459 2.737 10.217 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.035 5.179 10.923 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.458 4.793 11.134 1.00 0.00 H new ATOM 62 N GLU A 6 3.168 0.818 7.002 1.00 0.00 N ATOM 63 CA GLU A 6 4.346 0.061 6.544 1.00 0.00 C ATOM 64 C GLU A 6 4.298 -1.387 7.043 1.00 0.00 C ATOM 65 O GLU A 6 3.959 -1.644 8.202 1.00 0.00 O ATOM 66 CB GLU A 6 5.639 0.742 7.018 1.00 0.00 C ATOM 67 CG GLU A 6 6.896 0.298 6.271 1.00 0.00 C ATOM 68 CD GLU A 6 8.173 0.775 6.936 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.498 0.267 8.030 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.850 1.653 6.362 1.00 0.00 O ATOM 0 H GLU A 6 3.389 1.589 7.632 1.00 0.00 H new ATOM 0 HA GLU A 6 4.334 0.047 5.454 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.528 1.821 6.909 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.773 0.541 8.081 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.910 -0.790 6.206 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.860 0.678 5.250 1.00 0.00 H new ATOM 77 N GLY A 7 4.643 -2.312 6.145 1.00 0.00 N ATOM 78 CA GLY A 7 4.631 -3.736 6.469 1.00 0.00 C ATOM 79 C GLY A 7 3.252 -4.370 6.314 1.00 0.00 C ATOM 80 O GLY A 7 3.106 -5.587 6.465 1.00 0.00 O ATOM 0 H GLY A 7 4.933 -2.099 5.191 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.339 -4.256 5.823 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.975 -3.873 7.494 1.00 0.00 H new ATOM 84 N GLU A 8 2.248 -3.535 6.014 1.00 0.00 N ATOM 85 CA GLU A 8 0.867 -3.990 5.836 1.00 0.00 C ATOM 86 C GLU A 8 0.576 -4.269 4.358 1.00 0.00 C ATOM 87 O GLU A 8 1.256 -3.741 3.472 1.00 0.00 O ATOM 88 CB GLU A 8 -0.104 -2.932 6.384 1.00 0.00 C ATOM 89 CG GLU A 8 -1.457 -3.490 6.809 1.00 0.00 C ATOM 90 CD GLU A 8 -2.365 -2.429 7.400 1.00 0.00 C ATOM 91 OE1 GLU A 8 -3.119 -1.797 6.632 1.00 0.00 O ATOM 92 OE2 GLU A 8 -2.322 -2.231 8.632 1.00 0.00 O ATOM 0 H GLU A 8 2.372 -2.530 5.889 1.00 0.00 H new ATOM 0 HA GLU A 8 0.729 -4.919 6.389 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.358 -2.438 7.239 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.261 -2.169 5.622 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.946 -3.943 5.947 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.305 -4.283 7.542 1.00 0.00 H new ATOM 99 N SER A 9 -0.441 -5.101 4.109 1.00 0.00 N ATOM 100 CA SER A 9 -0.836 -5.463 2.748 1.00 0.00 C ATOM 101 C SER A 9 -2.006 -4.601 2.269 1.00 0.00 C ATOM 102 O SER A 9 -3.105 -4.657 2.831 1.00 0.00 O ATOM 103 CB SER A 9 -1.203 -6.951 2.683 1.00 0.00 C ATOM 104 OG SER A 9 -1.386 -7.379 1.343 1.00 0.00 O ATOM 0 H SER A 9 -1.006 -5.537 4.838 1.00 0.00 H new ATOM 0 HA SER A 9 0.010 -5.280 2.085 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.416 -7.542 3.152 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.116 -7.128 3.251 1.00 0.00 H new ATOM 0 HG SER A 9 -1.617 -8.331 1.332 1.00 0.00 H new ATOM 110 N CYS A 10 -1.748 -3.797 1.232 1.00 0.00 N ATOM 111 CA CYS A 10 -2.766 -2.920 0.653 1.00 0.00 C ATOM 112 C CYS A 10 -3.016 -3.281 -0.811 1.00 0.00 C ATOM 113 O CYS A 10 -2.129 -3.813 -1.487 1.00 0.00 O ATOM 114 CB CYS A 10 -2.349 -1.444 0.784 1.00 0.00 C ATOM 115 SG CYS A 10 -1.323 -0.803 -0.585 1.00 0.00 S ATOM 0 H CYS A 10 -0.838 -3.737 0.776 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.695 -3.063 1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.249 -0.834 0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.800 -1.319 1.718 1.00 0.00 H new ATOM 120 N ASN A 11 -4.223 -2.978 -1.290 1.00 0.00 N ATOM 121 CA ASN A 11 -4.611 -3.255 -2.673 1.00 0.00 C ATOM 122 C ASN A 11 -4.517 -1.983 -3.497 1.00 0.00 C ATOM 123 O ASN A 11 -4.918 -0.916 -3.039 1.00 0.00 O ATOM 124 CB ASN A 11 -6.037 -3.811 -2.744 1.00 0.00 C ATOM 125 CG ASN A 11 -6.259 -4.989 -1.813 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.239 -6.145 -2.235 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.459 -4.694 -0.534 1.00 0.00 N ATOM 0 H ASN A 11 -4.955 -2.536 -0.734 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.930 -4.005 -3.075 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.743 -3.019 -2.494 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.251 -4.118 -3.768 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.604 -5.441 0.145 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.467 -3.720 -0.230 1.00 0.00 H new ATOM 134 N VAL A 12 -4.001 -2.099 -4.713 1.00 0.00 N ATOM 135 CA VAL A 12 -3.850 -0.932 -5.591 1.00 0.00 C ATOM 136 C VAL A 12 -5.086 -0.757 -6.494 1.00 0.00 C ATOM 137 O VAL A 12 -5.029 -0.075 -7.525 1.00 0.00 O ATOM 138 CB VAL A 12 -2.551 -1.006 -6.452 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.313 -1.055 -5.560 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.570 -2.194 -7.413 1.00 0.00 C ATOM 0 H VAL A 12 -3.680 -2.979 -5.117 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.763 -0.059 -4.944 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.510 -0.099 -7.056 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.419 -1.106 -6.181 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.274 -0.158 -4.942 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.361 -1.936 -4.919 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.647 -2.208 -7.993 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.655 -3.120 -6.845 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.421 -2.103 -8.088 1.00 0.00 H new ATOM 150 N GLU A 13 -6.200 -1.364 -6.074 1.00 0.00 N ATOM 151 CA GLU A 13 -7.443 -1.324 -6.835 1.00 0.00 C ATOM 152 C GLU A 13 -8.529 -0.525 -6.109 1.00 0.00 C ATOM 153 O GLU A 13 -9.393 0.076 -6.755 1.00 0.00 O ATOM 154 CB GLU A 13 -7.941 -2.757 -7.080 1.00 0.00 C ATOM 155 CG GLU A 13 -6.983 -3.651 -7.869 1.00 0.00 C ATOM 156 CD GLU A 13 -7.066 -3.428 -9.369 1.00 0.00 C ATOM 157 OE1 GLU A 13 -7.880 -4.110 -10.026 1.00 0.00 O ATOM 158 OE2 GLU A 13 -6.316 -2.573 -9.884 1.00 0.00 O ATOM 0 H GLU A 13 -6.261 -1.892 -5.203 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.238 -0.827 -7.783 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.140 -3.226 -6.116 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.891 -2.709 -7.613 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.962 -3.465 -7.535 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.205 -4.695 -7.649 1.00 0.00 H new ATOM 165 N PHE A 14 -8.479 -0.524 -4.765 1.00 0.00 N ATOM 166 CA PHE A 14 -9.485 0.169 -3.939 1.00 0.00 C ATOM 167 C PHE A 14 -8.898 0.690 -2.619 1.00 0.00 C ATOM 168 O PHE A 14 -9.168 1.831 -2.231 1.00 0.00 O ATOM 169 CB PHE A 14 -10.677 -0.774 -3.654 1.00 0.00 C ATOM 170 CG PHE A 14 -10.267 -2.187 -3.333 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.066 -3.107 -4.351 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.045 -2.578 -2.027 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.644 -4.388 -4.069 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.633 -3.861 -1.737 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.428 -4.765 -2.761 1.00 0.00 C ATOM 0 H PHE A 14 -7.752 -0.996 -4.227 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.828 1.035 -4.505 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.254 -0.374 -2.820 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.336 -0.785 -4.522 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.242 -2.816 -5.376 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.196 -1.871 -1.225 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.483 -5.094 -4.870 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.471 -4.159 -0.712 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.098 -5.769 -2.536 1.00 0.00 H new ATOM 185 N TYR A 15 -8.101 -0.148 -1.939 1.00 0.00 N ATOM 186 CA TYR A 15 -7.487 0.225 -0.655 1.00 0.00 C ATOM 187 C TYR A 15 -5.944 0.284 -0.762 1.00 0.00 C ATOM 188 O TYR A 15 -5.249 -0.616 -0.275 1.00 0.00 O ATOM 189 CB TYR A 15 -7.915 -0.764 0.443 1.00 0.00 C ATOM 190 CG TYR A 15 -7.754 -0.238 1.861 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.518 -0.259 2.507 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.844 0.273 2.555 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.378 0.216 3.797 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.709 0.751 3.846 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.476 0.720 4.462 1.00 0.00 C ATOM 196 OH TYR A 15 -7.340 1.194 5.746 1.00 0.00 O ATOM 0 H TYR A 15 -7.866 -1.088 -2.257 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.837 1.223 -0.390 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.959 -1.034 0.285 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.331 -1.678 0.339 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.656 -0.653 1.990 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.813 0.297 2.078 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.413 0.193 4.282 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.567 1.147 4.370 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.479 1.653 5.836 1.00 0.00 H new ATOM 206 N PRO A 16 -5.377 1.340 -1.423 1.00 0.00 N ATOM 207 CA PRO A 16 -3.912 1.498 -1.577 1.00 0.00 C ATOM 208 C PRO A 16 -3.208 1.900 -0.267 1.00 0.00 C ATOM 209 O PRO A 16 -3.840 1.924 0.795 1.00 0.00 O ATOM 210 CB PRO A 16 -3.799 2.611 -2.633 1.00 0.00 C ATOM 211 CG PRO A 16 -5.045 3.416 -2.484 1.00 0.00 C ATOM 212 CD PRO A 16 -6.116 2.441 -2.090 1.00 0.00 C ATOM 0 HA PRO A 16 -3.425 0.565 -1.862 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.912 3.223 -2.467 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.716 2.195 -3.637 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.922 4.190 -1.726 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.299 3.920 -3.416 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.843 2.897 -1.418 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.667 2.082 -2.959 1.00 0.00 H new ATOM 220 N CYS A 17 -1.901 2.215 -0.353 1.00 0.00 N ATOM 221 CA CYS A 17 -1.112 2.627 0.816 1.00 0.00 C ATOM 222 C CYS A 17 -1.525 4.034 1.298 1.00 0.00 C ATOM 223 O CYS A 17 -2.463 4.627 0.754 1.00 0.00 O ATOM 224 CB CYS A 17 0.386 2.606 0.476 1.00 0.00 C ATOM 225 SG CYS A 17 1.085 0.946 0.188 1.00 0.00 S ATOM 0 H CYS A 17 -1.371 2.191 -1.224 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.307 1.920 1.623 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.550 3.213 -0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.935 3.079 1.290 1.00 0.00 H new ATOM 230 N CYS A 18 -0.821 4.558 2.317 1.00 0.00 N ATOM 231 CA CYS A 18 -1.110 5.884 2.870 1.00 0.00 C ATOM 232 C CYS A 18 -0.392 6.991 2.076 1.00 0.00 C ATOM 233 O CYS A 18 0.842 7.003 2.011 1.00 0.00 O ATOM 234 CB CYS A 18 -0.712 5.946 4.347 1.00 0.00 C ATOM 235 SG CYS A 18 -1.947 5.230 5.478 1.00 0.00 S ATOM 0 H CYS A 18 -0.045 4.077 2.773 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.184 6.053 2.787 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.234 5.422 4.480 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.542 6.987 4.623 1.00 0.00 H new ATOM 240 N PRO A 19 -1.159 7.938 1.451 1.00 0.00 N ATOM 241 CA PRO A 19 -0.577 9.041 0.664 1.00 0.00 C ATOM 242 C PRO A 19 -0.040 10.180 1.538 1.00 0.00 C ATOM 243 O PRO A 19 -0.448 10.330 2.693 1.00 0.00 O ATOM 244 CB PRO A 19 -1.755 9.518 -0.191 1.00 0.00 C ATOM 245 CG PRO A 19 -2.985 9.182 0.587 1.00 0.00 C ATOM 246 CD PRO A 19 -2.645 7.991 1.449 1.00 0.00 C ATOM 0 HA PRO A 19 0.287 8.715 0.084 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.692 10.590 -0.380 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.759 9.023 -1.162 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.297 10.027 1.201 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.814 8.951 -0.082 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.038 8.108 2.459 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.073 7.074 1.044 1.00 0.00 H new ATOM 254 N GLY A 20 0.876 10.973 0.968 1.00 0.00 N ATOM 255 CA GLY A 20 1.469 12.092 1.691 1.00 0.00 C ATOM 256 C GLY A 20 2.756 11.716 2.408 1.00 0.00 C ATOM 257 O GLY A 20 3.660 12.546 2.540 1.00 0.00 O ATOM 0 H GLY A 20 1.217 10.857 0.014 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.672 12.903 0.992 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.751 12.470 2.418 1.00 0.00 H new ATOM 261 N LEU A 21 2.832 10.459 2.871 1.00 0.00 N ATOM 262 CA LEU A 21 4.007 9.947 3.584 1.00 0.00 C ATOM 263 C LEU A 21 5.083 9.474 2.600 1.00 0.00 C ATOM 264 O LEU A 21 6.203 9.997 2.602 1.00 0.00 O ATOM 265 CB LEU A 21 3.603 8.793 4.525 1.00 0.00 C ATOM 266 CG LEU A 21 2.398 9.046 5.449 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.904 7.734 6.036 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.748 10.024 6.566 1.00 0.00 C ATOM 0 H LEU A 21 2.084 9.774 2.761 1.00 0.00 H new ATOM 0 HA LEU A 21 4.422 10.760 4.180 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.386 7.916 3.915 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.463 8.544 5.147 1.00 0.00 H new ATOM 0 HG LEU A 21 1.604 9.492 4.850 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.052 7.925 6.688 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.602 7.066 5.230 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.704 7.269 6.612 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.875 10.180 7.200 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.563 9.616 7.165 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.057 10.975 6.133 1.00 0.00 H new ATOM 280 N GLY A 22 4.732 8.486 1.765 1.00 0.00 N ATOM 281 CA GLY A 22 5.662 7.959 0.778 1.00 0.00 C ATOM 282 C GLY A 22 5.724 6.442 0.761 1.00 0.00 C ATOM 283 O GLY A 22 6.795 5.873 0.547 1.00 0.00 O ATOM 0 H GLY A 22 3.813 8.043 1.759 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.372 8.315 -0.211 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.658 8.354 0.980 1.00 0.00 H new ATOM 287 N LEU A 23 4.575 5.786 0.977 1.00 0.00 N ATOM 288 CA LEU A 23 4.505 4.319 0.981 1.00 0.00 C ATOM 289 C LEU A 23 4.195 3.771 -0.413 1.00 0.00 C ATOM 290 O LEU A 23 3.609 4.465 -1.250 1.00 0.00 O ATOM 291 CB LEU A 23 3.425 3.818 1.970 1.00 0.00 C ATOM 292 CG LEU A 23 3.782 3.764 3.479 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.913 2.782 3.763 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.126 5.141 4.028 1.00 0.00 C ATOM 0 H LEU A 23 3.683 6.248 1.151 1.00 0.00 H new ATOM 0 HA LEU A 23 5.483 3.956 1.296 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.549 4.456 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.130 2.815 1.661 1.00 0.00 H new ATOM 0 HG LEU A 23 2.890 3.407 3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.130 2.776 4.831 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.614 1.782 3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.804 3.085 3.213 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.370 5.060 5.087 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.983 5.544 3.488 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.272 5.807 3.902 1.00 0.00 H new ATOM 306 N THR A 24 4.598 2.517 -0.638 1.00 0.00 N ATOM 307 CA THR A 24 4.374 1.827 -1.910 1.00 0.00 C ATOM 308 C THR A 24 4.057 0.347 -1.664 1.00 0.00 C ATOM 309 O THR A 24 4.795 -0.333 -0.948 1.00 0.00 O ATOM 310 CB THR A 24 5.597 1.970 -2.873 1.00 0.00 C ATOM 311 OG1 THR A 24 5.351 1.270 -4.100 1.00 0.00 O ATOM 312 CG2 THR A 24 6.900 1.457 -2.248 1.00 0.00 C ATOM 0 H THR A 24 5.088 1.953 0.056 1.00 0.00 H new ATOM 0 HA THR A 24 3.519 2.299 -2.394 1.00 0.00 H new ATOM 0 HB THR A 24 5.718 3.035 -3.069 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.124 1.369 -4.694 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.717 1.580 -2.959 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.118 2.025 -1.343 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.792 0.402 -1.997 1.00 0.00 H new ATOM 320 N CYS A 25 2.964 -0.140 -2.265 1.00 0.00 N ATOM 321 CA CYS A 25 2.553 -1.538 -2.114 1.00 0.00 C ATOM 322 C CYS A 25 3.279 -2.430 -3.122 1.00 0.00 C ATOM 323 O CYS A 25 3.213 -2.193 -4.333 1.00 0.00 O ATOM 324 CB CYS A 25 1.039 -1.670 -2.278 1.00 0.00 C ATOM 325 SG CYS A 25 0.170 -2.165 -0.756 1.00 0.00 S ATOM 0 H CYS A 25 2.349 0.415 -2.860 1.00 0.00 H new ATOM 0 HA CYS A 25 2.824 -1.866 -1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.636 -0.717 -2.620 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.831 -2.403 -3.058 1.00 0.00 H new ATOM 330 N ILE A 26 3.972 -3.449 -2.605 1.00 0.00 N ATOM 331 CA ILE A 26 4.740 -4.374 -3.443 1.00 0.00 C ATOM 332 C ILE A 26 4.290 -5.830 -3.223 1.00 0.00 C ATOM 333 O ILE A 26 4.374 -6.335 -2.099 1.00 0.00 O ATOM 334 CB ILE A 26 6.275 -4.238 -3.173 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.741 -2.754 -3.258 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.097 -5.125 -4.118 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.552 -2.069 -4.614 1.00 0.00 C ATOM 0 H ILE A 26 4.017 -3.654 -1.607 1.00 0.00 H new ATOM 0 HA ILE A 26 4.547 -4.108 -4.482 1.00 0.00 H new ATOM 0 HB ILE A 26 6.452 -4.586 -2.155 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.201 -2.180 -2.505 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.798 -2.710 -2.995 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.158 -5.003 -3.900 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.815 -6.168 -3.976 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.903 -4.834 -5.150 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.911 -1.041 -4.556 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.116 -2.608 -5.375 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.494 -2.070 -4.878 1.00 0.00 H new ATOM 349 N PRO A 27 3.808 -6.530 -4.298 1.00 0.00 N ATOM 350 CA PRO A 27 3.688 -5.974 -5.671 1.00 0.00 C ATOM 351 C PRO A 27 2.537 -4.966 -5.817 1.00 0.00 C ATOM 352 O PRO A 27 2.624 -4.024 -6.612 1.00 0.00 O ATOM 353 CB PRO A 27 3.431 -7.212 -6.527 1.00 0.00 C ATOM 354 CG PRO A 27 2.785 -8.197 -5.614 1.00 0.00 C ATOM 355 CD PRO A 27 3.362 -7.944 -4.247 1.00 0.00 C ATOM 0 HA PRO A 27 4.577 -5.412 -5.956 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.785 -6.978 -7.373 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.361 -7.607 -6.936 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.702 -8.071 -5.609 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.986 -9.218 -5.938 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.618 -8.099 -3.465 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.193 -8.617 -4.034 1.00 0.00 H new ATOM 363 N GLY A 28 1.470 -5.185 -5.041 1.00 0.00 N ATOM 364 CA GLY A 28 0.313 -4.302 -5.065 1.00 0.00 C ATOM 365 C GLY A 28 -0.848 -4.834 -5.885 1.00 0.00 C ATOM 366 O GLY A 28 -1.992 -4.456 -5.632 1.00 0.00 O ATOM 0 H GLY A 28 1.390 -5.967 -4.391 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.024 -4.133 -4.042 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.615 -3.334 -5.465 1.00 0.00 H new ATOM 370 N ASN A 29 -0.560 -5.705 -6.862 1.00 0.00 N ATOM 371 CA ASN A 29 -1.601 -6.286 -7.719 1.00 0.00 C ATOM 372 C ASN A 29 -1.732 -7.805 -7.478 1.00 0.00 C ATOM 373 O ASN A 29 -0.799 -8.553 -7.800 1.00 0.00 O ATOM 374 CB ASN A 29 -1.293 -6.017 -9.199 1.00 0.00 C ATOM 375 CG ASN A 29 -1.432 -4.553 -9.574 1.00 0.00 C ATOM 376 OD1 ASN A 29 -2.506 -4.102 -9.974 1.00 0.00 O ATOM 377 ND2 ASN A 29 -0.343 -3.803 -9.447 1.00 0.00 N ATOM 0 H ASN A 29 0.385 -6.022 -7.078 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.548 -5.812 -7.462 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.279 -6.349 -9.420 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.965 -6.611 -9.819 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.376 -2.812 -9.685 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.526 -4.218 -9.112 1.00 0.00 H new ATOM 384 N PRO A 30 -2.876 -8.300 -6.893 1.00 0.00 N ATOM 385 CA PRO A 30 -4.037 -7.478 -6.452 1.00 0.00 C ATOM 386 C PRO A 30 -3.732 -6.602 -5.228 1.00 0.00 C ATOM 387 O PRO A 30 -4.373 -5.567 -5.024 1.00 0.00 O ATOM 388 CB PRO A 30 -5.103 -8.524 -6.106 1.00 0.00 C ATOM 389 CG PRO A 30 -4.347 -9.767 -5.780 1.00 0.00 C ATOM 390 CD PRO A 30 -3.115 -9.743 -6.641 1.00 0.00 C ATOM 0 HA PRO A 30 -4.338 -6.771 -7.225 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.711 -8.201 -5.261 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.782 -8.685 -6.944 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.083 -9.797 -4.723 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.948 -10.653 -5.984 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.267 -10.205 -6.136 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.268 -10.290 -7.571 1.00 0.00 H new ATOM 398 N ASP A 31 -2.747 -7.035 -4.425 1.00 0.00 N ATOM 399 CA ASP A 31 -2.320 -6.303 -3.223 1.00 0.00 C ATOM 400 C ASP A 31 -0.857 -6.609 -2.893 1.00 0.00 C ATOM 401 O ASP A 31 -0.357 -7.695 -3.200 1.00 0.00 O ATOM 402 CB ASP A 31 -3.217 -6.625 -2.006 1.00 0.00 C ATOM 403 CG ASP A 31 -3.394 -8.116 -1.745 1.00 0.00 C ATOM 404 OD1 ASP A 31 -4.340 -8.709 -2.307 1.00 0.00 O ATOM 405 OD2 ASP A 31 -2.588 -8.685 -0.980 1.00 0.00 O ATOM 0 H ASP A 31 -2.227 -7.897 -4.590 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.420 -5.240 -3.441 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.789 -6.159 -1.118 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.197 -6.175 -2.161 1.00 0.00 H new ATOM 410 N GLY A 32 -0.188 -5.637 -2.266 1.00 0.00 N ATOM 411 CA GLY A 32 1.210 -5.796 -1.891 1.00 0.00 C ATOM 412 C GLY A 32 1.514 -5.207 -0.528 1.00 0.00 C ATOM 413 O GLY A 32 0.597 -4.862 0.220 1.00 0.00 O ATOM 0 H GLY A 32 -0.595 -4.737 -2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.465 -6.856 -1.891 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.841 -5.317 -2.640 1.00 0.00 H new ATOM 417 N THR A 33 2.806 -5.094 -0.209 1.00 0.00 N ATOM 418 CA THR A 33 3.246 -4.546 1.071 1.00 0.00 C ATOM 419 C THR A 33 3.640 -3.086 0.945 1.00 0.00 C ATOM 420 O THR A 33 4.357 -2.705 0.017 1.00 0.00 O ATOM 421 CB THR A 33 4.430 -5.340 1.660 1.00 0.00 C ATOM 422 OG1 THR A 33 5.226 -5.911 0.611 1.00 0.00 O ATOM 423 CG2 THR A 33 3.934 -6.438 2.587 1.00 0.00 C ATOM 0 H THR A 33 3.568 -5.377 -0.826 1.00 0.00 H new ATOM 0 HA THR A 33 2.396 -4.630 1.748 1.00 0.00 H new ATOM 0 HB THR A 33 5.046 -4.648 2.235 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.874 -6.537 0.996 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.786 -6.985 2.991 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.366 -5.995 3.405 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.294 -7.122 2.030 1.00 0.00 H new ATOM 431 N CYS A 34 3.167 -2.279 1.901 1.00 0.00 N ATOM 432 CA CYS A 34 3.445 -0.842 1.930 1.00 0.00 C ATOM 433 C CYS A 34 4.834 -0.556 2.508 1.00 0.00 C ATOM 434 O CYS A 34 5.074 -0.715 3.712 1.00 0.00 O ATOM 435 CB CYS A 34 2.364 -0.111 2.736 1.00 0.00 C ATOM 436 SG CYS A 34 0.733 -0.051 1.923 1.00 0.00 S ATOM 0 H CYS A 34 2.584 -2.603 2.672 1.00 0.00 H new ATOM 0 HA CYS A 34 3.431 -0.472 0.905 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.256 -0.600 3.704 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.698 0.908 2.929 1.00 0.00 H new ATOM 441 N TYR A 35 5.741 -0.157 1.616 1.00 0.00 N ATOM 442 CA TYR A 35 7.118 0.168 1.980 1.00 0.00 C ATOM 443 C TYR A 35 7.385 1.654 1.800 1.00 0.00 C ATOM 444 O TYR A 35 6.823 2.286 0.902 1.00 0.00 O ATOM 445 CB TYR A 35 8.106 -0.644 1.135 1.00 0.00 C ATOM 446 CG TYR A 35 8.247 -2.085 1.576 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.953 -2.410 2.728 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.674 -3.118 0.844 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.085 -3.718 3.139 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.801 -4.431 1.250 1.00 0.00 C ATOM 451 CZ TYR A 35 8.507 -4.727 2.398 1.00 0.00 C ATOM 452 OH TYR A 35 8.634 -6.035 2.805 1.00 0.00 O ATOM 0 H TYR A 35 5.541 -0.050 0.622 1.00 0.00 H new ATOM 0 HA TYR A 35 7.258 -0.089 3.030 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.783 -0.622 0.094 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.084 -0.164 1.175 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.406 -1.623 3.312 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.121 -2.890 -0.055 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.638 -3.952 4.037 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.350 -5.223 0.672 1.00 0.00 H new ATOM 0 HH TYR A 35 8.168 -6.621 2.173 1.00 0.00 H new ATOM 462 N TYR A 36 8.254 2.203 2.654 1.00 0.00 N ATOM 463 CA TYR A 36 8.602 3.627 2.601 1.00 0.00 C ATOM 464 C TYR A 36 9.607 3.912 1.486 1.00 0.00 C ATOM 465 O TYR A 36 10.637 3.241 1.380 1.00 0.00 O ATOM 466 CB TYR A 36 9.168 4.099 3.944 1.00 0.00 C ATOM 467 CG TYR A 36 8.179 4.884 4.784 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.832 6.191 4.450 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.594 4.321 5.911 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.936 6.910 5.216 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.697 5.035 6.682 1.00 0.00 C ATOM 472 CZ TYR A 36 6.370 6.328 6.332 1.00 0.00 C ATOM 473 OH TYR A 36 5.478 7.041 7.098 1.00 0.00 O ATOM 0 H TYR A 36 8.730 1.683 3.391 1.00 0.00 H new ATOM 0 HA TYR A 36 7.686 4.179 2.389 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.503 3.231 4.511 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.046 4.718 3.760 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.271 6.650 3.577 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.845 3.308 6.189 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.679 7.923 4.943 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.253 4.582 7.556 1.00 0.00 H new ATOM 0 HH TYR A 36 5.172 6.486 7.846 1.00 0.00 H new ATOM 483 N LEU A 37 9.285 4.915 0.661 1.00 0.00 N ATOM 484 CA LEU A 37 10.133 5.312 -0.465 1.00 0.00 C ATOM 485 C LEU A 37 11.258 6.250 -0.016 1.00 0.00 C ATOM 486 O LEU A 37 10.952 7.343 0.508 1.00 0.00 O ATOM 487 CB LEU A 37 9.290 5.987 -1.560 1.00 0.00 C ATOM 488 CG LEU A 37 8.282 5.079 -2.280 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.098 5.892 -2.777 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.945 4.348 -3.442 1.00 0.00 C ATOM 491 OXT LEU A 37 12.438 5.879 -0.193 1.00 0.00 O ATOM 0 H LEU A 37 8.435 5.470 0.755 1.00 0.00 H new ATOM 0 HA LEU A 37 10.588 4.408 -0.870 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.746 6.819 -1.113 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.965 6.410 -2.304 1.00 0.00 H new ATOM 0 HG LEU A 37 7.923 4.336 -1.567 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.393 5.234 -3.285 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.604 6.370 -1.931 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.447 6.656 -3.472 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.212 3.711 -3.937 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.334 5.075 -4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.764 3.735 -3.066 1.00 0.00 H new TER 503 LEU A 37