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 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.57! C(o=-3.6!,f=-4.3!) USER MOD Single : A 15 TYR OH : rot 36:sc= 0.844 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.105 X(o=-0.11,f=-0.57) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.264 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 -10.750 6.729 3.282 1.00 0.00 N HETATM 2 CA PCA A 1 -10.557 5.317 2.950 1.00 0.00 C HETATM 3 CB PCA A 1 -11.905 4.986 2.272 1.00 0.00 C HETATM 4 CG PCA A 1 -12.771 6.155 2.237 1.00 0.00 C HETATM 5 CD PCA A 1 -11.947 7.253 2.917 1.00 0.00 C HETATM 6 OE PCA A 1 -12.331 8.409 3.091 1.00 0.00 O HETATM 7 C PCA A 1 -9.390 5.106 1.989 1.00 0.00 C HETATM 8 O PCA A 1 -9.210 5.878 1.042 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.552 6.825 3.937 1.00 0.00 H new HETATM 0 HA PCA A 1 -10.312 4.692 3.809 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.728 4.629 1.257 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.399 4.179 2.812 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -13.031 6.428 1.214 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.707 5.974 2.766 1.00 0.00 H new ATOM 15 N GLY A 2 -8.606 4.055 2.248 1.00 0.00 N ATOM 16 CA GLY A 2 -7.458 3.737 1.411 1.00 0.00 C ATOM 17 C GLY A 2 -6.152 4.217 2.010 1.00 0.00 C ATOM 18 O GLY A 2 -5.403 4.956 1.365 1.00 0.00 O ATOM 0 H GLY A 2 -8.749 3.415 3.029 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.410 2.659 1.260 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.592 4.190 0.429 1.00 0.00 H new ATOM 22 N CYS A 3 -5.885 3.790 3.250 1.00 0.00 N ATOM 23 CA CYS A 3 -4.663 4.166 3.962 1.00 0.00 C ATOM 24 C CYS A 3 -4.076 2.957 4.689 1.00 0.00 C ATOM 25 O CYS A 3 -4.680 2.429 5.630 1.00 0.00 O ATOM 26 CB CYS A 3 -4.950 5.296 4.962 1.00 0.00 C ATOM 27 SG CYS A 3 -3.550 6.434 5.245 1.00 0.00 S ATOM 0 H CYS A 3 -6.505 3.180 3.782 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.936 4.522 3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.803 5.872 4.604 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.241 4.855 5.915 1.00 0.00 H new ATOM 32 N ALA A 4 -2.901 2.517 4.230 1.00 0.00 N ATOM 33 CA ALA A 4 -2.211 1.377 4.830 1.00 0.00 C ATOM 34 C ALA A 4 -0.867 1.802 5.419 1.00 0.00 C ATOM 35 O ALA A 4 -0.225 2.725 4.909 1.00 0.00 O ATOM 36 CB ALA A 4 -2.017 0.273 3.802 1.00 0.00 C ATOM 0 H ALA A 4 -2.408 2.936 3.442 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.830 0.993 5.641 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.502 -0.569 4.265 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.989 -0.055 3.433 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.421 0.650 2.971 1.00 0.00 H new ATOM 42 N PHE A 5 -0.454 1.120 6.492 1.00 0.00 N ATOM 43 CA PHE A 5 0.815 1.412 7.169 1.00 0.00 C ATOM 44 C PHE A 5 1.940 0.522 6.622 1.00 0.00 C ATOM 45 O PHE A 5 1.676 -0.429 5.878 1.00 0.00 O ATOM 46 CB PHE A 5 0.648 1.209 8.684 1.00 0.00 C ATOM 47 CG PHE A 5 1.563 2.062 9.525 1.00 0.00 C ATOM 48 CD1 PHE A 5 1.213 3.365 9.852 1.00 0.00 C ATOM 49 CD2 PHE A 5 2.769 1.562 9.989 1.00 0.00 C ATOM 50 CE1 PHE A 5 2.049 4.149 10.624 1.00 0.00 C ATOM 51 CE2 PHE A 5 3.608 2.341 10.762 1.00 0.00 C ATOM 52 CZ PHE A 5 3.247 3.636 11.080 1.00 0.00 C ATOM 0 H PHE A 5 -0.984 0.357 6.913 1.00 0.00 H new ATOM 0 HA PHE A 5 1.089 2.450 6.978 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.385 1.425 8.957 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.827 0.160 8.921 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.276 3.771 9.499 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.057 0.550 9.743 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.766 5.162 10.870 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.545 1.938 11.117 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.901 4.247 11.685 1.00 0.00 H new ATOM 62 N GLU A 6 3.196 0.834 6.999 1.00 0.00 N ATOM 63 CA GLU A 6 4.371 0.065 6.550 1.00 0.00 C ATOM 64 C GLU A 6 4.308 -1.380 7.052 1.00 0.00 C ATOM 65 O GLU A 6 3.962 -1.634 8.210 1.00 0.00 O ATOM 66 CB GLU A 6 5.667 0.737 7.028 1.00 0.00 C ATOM 67 CG GLU A 6 6.922 0.284 6.286 1.00 0.00 C ATOM 68 CD GLU A 6 8.200 0.781 6.935 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.531 0.300 8.038 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.869 1.652 6.341 1.00 0.00 O ATOM 0 H GLU A 6 3.422 1.615 7.615 1.00 0.00 H new ATOM 0 HA GLU A 6 4.365 0.047 5.460 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.564 1.817 6.918 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.796 0.536 8.091 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.941 -0.805 6.244 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.879 0.642 5.257 1.00 0.00 H new ATOM 77 N GLY A 7 4.649 -2.310 6.157 1.00 0.00 N ATOM 78 CA GLY A 7 4.624 -3.734 6.483 1.00 0.00 C ATOM 79 C GLY A 7 3.241 -4.357 6.322 1.00 0.00 C ATOM 80 O GLY A 7 3.085 -5.573 6.467 1.00 0.00 O ATOM 0 H GLY A 7 4.945 -2.101 5.203 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.331 -4.261 5.842 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.962 -3.872 7.510 1.00 0.00 H new ATOM 84 N GLU A 8 2.241 -3.513 6.024 1.00 0.00 N ATOM 85 CA GLU A 8 0.858 -3.958 5.842 1.00 0.00 C ATOM 86 C GLU A 8 0.571 -4.238 4.363 1.00 0.00 C ATOM 87 O GLU A 8 1.250 -3.707 3.478 1.00 0.00 O ATOM 88 CB GLU A 8 -0.108 -2.892 6.383 1.00 0.00 C ATOM 89 CG GLU A 8 -1.463 -3.442 6.812 1.00 0.00 C ATOM 90 CD GLU A 8 -2.368 -2.372 7.393 1.00 0.00 C ATOM 91 OE1 GLU A 8 -3.119 -1.745 6.617 1.00 0.00 O ATOM 92 OE2 GLU A 8 -2.325 -2.162 8.623 1.00 0.00 O ATOM 0 H GLU A 8 2.371 -2.509 5.904 1.00 0.00 H new ATOM 0 HA GLU A 8 0.712 -4.884 6.398 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.356 -2.394 7.234 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.262 -2.133 5.616 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.953 -3.901 5.953 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.314 -4.228 7.552 1.00 0.00 H new ATOM 99 N SER A 9 -0.443 -5.075 4.113 1.00 0.00 N ATOM 100 CA SER A 9 -0.833 -5.440 2.752 1.00 0.00 C ATOM 101 C SER A 9 -2.003 -4.581 2.268 1.00 0.00 C ATOM 102 O SER A 9 -3.103 -4.635 2.831 1.00 0.00 O ATOM 103 CB SER A 9 -1.198 -6.928 2.687 1.00 0.00 C ATOM 104 OG SER A 9 -1.372 -7.359 1.347 1.00 0.00 O ATOM 0 H SER A 9 -1.008 -5.512 4.841 1.00 0.00 H new ATOM 0 HA SER A 9 0.015 -5.256 2.093 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.414 -7.518 3.162 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.115 -7.104 3.250 1.00 0.00 H new ATOM 0 HG SER A 9 -1.602 -8.311 1.337 1.00 0.00 H new ATOM 110 N CYS A 10 -1.746 -3.781 1.226 1.00 0.00 N ATOM 111 CA CYS A 10 -2.766 -2.908 0.644 1.00 0.00 C ATOM 112 C CYS A 10 -3.014 -3.271 -0.820 1.00 0.00 C ATOM 113 O CYS A 10 -2.129 -3.808 -1.492 1.00 0.00 O ATOM 114 CB CYS A 10 -2.352 -1.431 0.774 1.00 0.00 C ATOM 115 SG CYS A 10 -1.313 -0.792 -0.585 1.00 0.00 S ATOM 0 H CYS A 10 -0.836 -3.722 0.769 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.696 -3.053 1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.254 -0.822 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.813 -1.303 1.713 1.00 0.00 H new ATOM 120 N ASN A 11 -4.220 -2.964 -1.301 1.00 0.00 N ATOM 121 CA ASN A 11 -4.607 -3.242 -2.685 1.00 0.00 C ATOM 122 C ASN A 11 -4.509 -1.974 -3.511 1.00 0.00 C ATOM 123 O ASN A 11 -4.909 -0.905 -3.058 1.00 0.00 O ATOM 124 CB ASN A 11 -6.034 -3.793 -2.756 1.00 0.00 C ATOM 125 CG ASN A 11 -6.262 -4.972 -1.827 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.242 -6.128 -2.250 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.467 -4.678 -0.548 1.00 0.00 N ATOM 0 H ASN A 11 -4.951 -2.519 -0.747 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.927 -3.994 -3.085 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.737 -2.999 -2.505 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.249 -4.098 -3.780 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.616 -5.426 0.130 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.475 -3.705 -0.243 1.00 0.00 H new ATOM 134 N VAL A 12 -3.989 -2.096 -4.727 1.00 0.00 N ATOM 135 CA VAL A 12 -3.835 -0.932 -5.608 1.00 0.00 C ATOM 136 C VAL A 12 -5.069 -0.755 -6.512 1.00 0.00 C ATOM 137 O VAL A 12 -5.010 -0.078 -7.546 1.00 0.00 O ATOM 138 CB VAL A 12 -2.537 -1.013 -6.470 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.299 -1.065 -5.579 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.563 -2.206 -7.428 1.00 0.00 C ATOM 0 H VAL A 12 -3.668 -2.978 -5.127 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.746 -0.058 -4.962 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.492 -0.108 -7.076 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.405 -1.121 -6.201 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.256 -0.167 -4.963 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.350 -1.944 -4.936 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.641 -2.226 -8.009 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.651 -3.130 -6.856 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.415 -2.113 -8.102 1.00 0.00 H new ATOM 150 N GLU A 13 -6.187 -1.354 -6.090 1.00 0.00 N ATOM 151 CA GLU A 13 -7.429 -1.311 -6.852 1.00 0.00 C ATOM 152 C GLU A 13 -8.510 -0.499 -6.133 1.00 0.00 C ATOM 153 O GLU A 13 -9.368 0.105 -6.784 1.00 0.00 O ATOM 154 CB GLU A 13 -7.937 -2.743 -7.083 1.00 0.00 C ATOM 155 CG GLU A 13 -6.987 -3.650 -7.866 1.00 0.00 C ATOM 156 CD GLU A 13 -7.068 -3.438 -9.368 1.00 0.00 C ATOM 157 OE1 GLU A 13 -6.314 -2.589 -9.888 1.00 0.00 O ATOM 158 OE2 GLU A 13 -7.884 -4.121 -10.020 1.00 0.00 O ATOM 0 H GLU A 13 -6.252 -1.877 -5.217 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.220 -0.824 -7.804 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.137 -3.202 -6.115 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.887 -2.693 -7.614 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.965 -3.470 -7.534 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.217 -4.691 -7.638 1.00 0.00 H new ATOM 165 N PHE A 14 -8.461 -0.488 -4.789 1.00 0.00 N ATOM 166 CA PHE A 14 -9.463 0.218 -3.969 1.00 0.00 C ATOM 167 C PHE A 14 -8.873 0.745 -2.653 1.00 0.00 C ATOM 168 O PHE A 14 -9.129 1.893 -2.277 1.00 0.00 O ATOM 169 CB PHE A 14 -10.662 -0.714 -3.676 1.00 0.00 C ATOM 170 CG PHE A 14 -10.262 -2.128 -3.344 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.062 -3.056 -4.354 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.046 -2.510 -2.034 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.659 -4.340 -4.060 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.633 -3.791 -1.734 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.440 -4.706 -2.750 1.00 0.00 C ATOM 0 H PHE A 14 -7.738 -0.960 -4.247 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.800 1.081 -4.543 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.236 -0.303 -2.845 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.322 -0.726 -4.544 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.224 -2.769 -5.383 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.202 -1.798 -1.237 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.515 -5.058 -4.854 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.461 -4.078 -0.707 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.117 -5.710 -2.517 1.00 0.00 H new ATOM 185 N TYR A 15 -8.086 -0.095 -1.962 1.00 0.00 N ATOM 186 CA TYR A 15 -7.470 0.282 -0.681 1.00 0.00 C ATOM 187 C TYR A 15 -5.926 0.319 -0.787 1.00 0.00 C ATOM 188 O TYR A 15 -5.244 -0.588 -0.292 1.00 0.00 O ATOM 189 CB TYR A 15 -7.913 -0.689 0.427 1.00 0.00 C ATOM 190 CG TYR A 15 -7.748 -0.148 1.839 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.523 -0.210 2.501 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.824 0.421 2.509 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.380 0.280 3.785 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.686 0.913 3.793 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.463 0.840 4.427 1.00 0.00 C ATOM 196 OH TYR A 15 -7.324 1.328 5.705 1.00 0.00 O ATOM 0 H TYR A 15 -7.861 -1.041 -2.270 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.808 1.286 -0.426 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.960 -0.947 0.270 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.340 -1.612 0.335 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.671 -0.648 2.002 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.784 0.480 2.018 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.423 0.224 4.283 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.533 1.353 4.298 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.439 1.737 5.804 1.00 0.00 H new ATOM 206 N PRO A 16 -5.345 1.362 -1.454 1.00 0.00 N ATOM 207 CA PRO A 16 -3.878 1.498 -1.606 1.00 0.00 C ATOM 208 C PRO A 16 -3.177 1.902 -0.295 1.00 0.00 C ATOM 209 O PRO A 16 -3.811 1.933 0.764 1.00 0.00 O ATOM 210 CB PRO A 16 -3.747 2.602 -2.669 1.00 0.00 C ATOM 211 CG PRO A 16 -4.983 3.422 -2.536 1.00 0.00 C ATOM 212 CD PRO A 16 -6.068 2.467 -2.132 1.00 0.00 C ATOM 0 HA PRO A 16 -3.401 0.558 -1.884 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.855 3.205 -2.502 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.662 2.177 -3.669 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.854 4.205 -1.789 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.227 3.916 -3.477 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.788 2.941 -1.465 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.625 2.107 -2.997 1.00 0.00 H new ATOM 220 N CYS A 17 -1.867 2.209 -0.379 1.00 0.00 N ATOM 221 CA CYS A 17 -1.081 2.621 0.790 1.00 0.00 C ATOM 222 C CYS A 17 -1.496 4.026 1.273 1.00 0.00 C ATOM 223 O CYS A 17 -2.418 4.628 0.715 1.00 0.00 O ATOM 224 CB CYS A 17 0.417 2.600 0.452 1.00 0.00 C ATOM 225 SG CYS A 17 1.118 0.940 0.181 1.00 0.00 S ATOM 0 H CYS A 17 -1.335 2.178 -1.248 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.277 1.914 1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.581 3.199 -0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.964 3.082 1.262 1.00 0.00 H new ATOM 230 N CYS A 18 -0.810 4.541 2.309 1.00 0.00 N ATOM 231 CA CYS A 18 -1.106 5.863 2.865 1.00 0.00 C ATOM 232 C CYS A 18 -0.397 6.976 2.069 1.00 0.00 C ATOM 233 O CYS A 18 0.836 6.997 2.002 1.00 0.00 O ATOM 234 CB CYS A 18 -0.704 5.927 4.341 1.00 0.00 C ATOM 235 SG CYS A 18 -1.940 5.217 5.474 1.00 0.00 S ATOM 0 H CYS A 18 -0.044 4.055 2.776 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.181 6.024 2.786 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.241 5.400 4.473 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.530 6.967 4.615 1.00 0.00 H new ATOM 240 N PRO A 19 -1.174 7.915 1.444 1.00 0.00 N ATOM 241 CA PRO A 19 -0.602 9.022 0.655 1.00 0.00 C ATOM 242 C PRO A 19 -0.070 10.167 1.524 1.00 0.00 C ATOM 243 O PRO A 19 -0.489 10.326 2.676 1.00 0.00 O ATOM 244 CB PRO A 19 -1.785 9.489 -0.198 1.00 0.00 C ATOM 245 CG PRO A 19 -3.012 9.142 0.583 1.00 0.00 C ATOM 246 CD PRO A 19 -2.660 7.957 1.448 1.00 0.00 C ATOM 0 HA PRO A 19 0.263 8.701 0.075 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.732 10.561 -0.387 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.786 8.994 -1.169 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.332 9.985 1.195 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.839 8.901 -0.084 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.050 8.075 2.459 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.083 7.035 1.048 1.00 0.00 H new ATOM 254 N GLY A 20 0.850 10.954 0.955 1.00 0.00 N ATOM 255 CA GLY A 20 1.438 12.078 1.674 1.00 0.00 C ATOM 256 C GLY A 20 2.728 11.711 2.392 1.00 0.00 C ATOM 257 O GLY A 20 3.625 12.548 2.526 1.00 0.00 O ATOM 0 H GLY A 20 1.199 10.831 0.004 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.636 12.888 0.972 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.718 12.455 2.401 1.00 0.00 H new ATOM 261 N LEU A 21 2.814 10.452 2.852 1.00 0.00 N ATOM 262 CA LEU A 21 3.993 9.950 3.565 1.00 0.00 C ATOM 263 C LEU A 21 5.070 9.477 2.581 1.00 0.00 C ATOM 264 O LEU A 21 6.184 10.011 2.576 1.00 0.00 O ATOM 265 CB LEU A 21 3.595 8.799 4.512 1.00 0.00 C ATOM 266 CG LEU A 21 2.387 9.052 5.433 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.897 7.742 6.027 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.733 10.037 6.546 1.00 0.00 C ATOM 0 H LEU A 21 2.073 9.761 2.740 1.00 0.00 H new ATOM 0 HA LEU A 21 4.406 10.768 4.155 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.384 7.917 3.907 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.455 8.558 5.136 1.00 0.00 H new ATOM 0 HG LEU A 21 1.592 9.492 4.830 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.043 7.934 6.676 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.598 7.068 5.224 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.698 7.283 6.607 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.859 10.194 7.178 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.548 9.635 7.147 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.039 10.987 6.109 1.00 0.00 H new ATOM 280 N GLY A 22 4.726 8.477 1.758 1.00 0.00 N ATOM 281 CA GLY A 22 5.659 7.951 0.772 1.00 0.00 C ATOM 282 C GLY A 22 5.724 6.434 0.757 1.00 0.00 C ATOM 283 O GLY A 22 6.796 5.866 0.542 1.00 0.00 O ATOM 0 H GLY A 22 3.812 8.023 1.761 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.370 8.305 -0.217 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.654 8.349 0.975 1.00 0.00 H new ATOM 287 N LEU A 23 4.577 5.775 0.979 1.00 0.00 N ATOM 288 CA LEU A 23 4.510 4.308 0.985 1.00 0.00 C ATOM 289 C LEU A 23 4.195 3.759 -0.407 1.00 0.00 C ATOM 290 O LEU A 23 3.604 4.451 -1.241 1.00 0.00 O ATOM 291 CB LEU A 23 3.433 3.808 1.979 1.00 0.00 C ATOM 292 CG LEU A 23 3.792 3.760 3.488 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.926 2.783 3.775 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.133 5.141 4.031 1.00 0.00 C ATOM 0 H LEU A 23 3.684 6.235 1.157 1.00 0.00 H new ATOM 0 HA LEU A 23 5.489 3.945 1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.555 4.444 1.866 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.140 2.803 1.675 1.00 0.00 H new ATOM 0 HG LEU A 23 2.902 3.401 4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.144 2.782 4.843 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.630 1.781 3.464 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.816 3.086 3.224 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.379 5.065 5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.988 5.544 3.488 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.277 5.804 3.904 1.00 0.00 H new ATOM 306 N THR A 24 4.602 2.507 -0.635 1.00 0.00 N ATOM 307 CA THR A 24 4.374 1.817 -1.906 1.00 0.00 C ATOM 308 C THR A 24 4.057 0.338 -1.661 1.00 0.00 C ATOM 309 O THR A 24 4.792 -0.343 -0.942 1.00 0.00 O ATOM 310 CB THR A 24 5.596 1.960 -2.872 1.00 0.00 C ATOM 311 OG1 THR A 24 5.346 1.259 -4.099 1.00 0.00 O ATOM 312 CG2 THR A 24 6.900 1.447 -2.249 1.00 0.00 C ATOM 0 H THR A 24 5.098 1.944 0.056 1.00 0.00 H new ATOM 0 HA THR A 24 3.518 2.289 -2.387 1.00 0.00 H new ATOM 0 HB THR A 24 5.718 3.025 -3.069 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.117 1.358 -4.695 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.716 1.569 -2.961 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.119 2.015 -1.345 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.793 0.392 -1.998 1.00 0.00 H new ATOM 320 N CYS A 25 2.965 -0.149 -2.265 1.00 0.00 N ATOM 321 CA CYS A 25 2.553 -1.548 -2.115 1.00 0.00 C ATOM 322 C CYS A 25 3.280 -2.440 -3.124 1.00 0.00 C ATOM 323 O CYS A 25 3.214 -2.203 -4.334 1.00 0.00 O ATOM 324 CB CYS A 25 1.040 -1.678 -2.280 1.00 0.00 C ATOM 325 SG CYS A 25 0.168 -2.166 -0.756 1.00 0.00 S ATOM 0 H CYS A 25 2.352 0.406 -2.862 1.00 0.00 H new ATOM 0 HA CYS A 25 2.823 -1.878 -1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.639 -0.725 -2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.831 -2.413 -3.057 1.00 0.00 H new ATOM 330 N ILE A 26 3.972 -3.459 -2.606 1.00 0.00 N ATOM 331 CA ILE A 26 4.741 -4.383 -3.443 1.00 0.00 C ATOM 332 C ILE A 26 4.288 -5.839 -3.221 1.00 0.00 C ATOM 333 O ILE A 26 4.371 -6.343 -2.098 1.00 0.00 O ATOM 334 CB ILE A 26 6.275 -4.248 -3.171 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.743 -2.764 -3.258 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.098 -5.139 -4.111 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.564 -2.086 -4.618 1.00 0.00 C ATOM 0 H ILE A 26 4.015 -3.665 -1.608 1.00 0.00 H new ATOM 0 HA ILE A 26 4.552 -4.117 -4.483 1.00 0.00 H new ATOM 0 HB ILE A 26 6.450 -4.593 -2.152 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.198 -2.187 -2.511 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.798 -2.719 -2.987 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.159 -5.018 -3.891 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.814 -6.181 -3.965 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.906 -4.852 -5.145 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.923 -1.058 -4.562 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.133 -2.629 -5.373 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.508 -2.088 -4.889 1.00 0.00 H new ATOM 349 N PRO A 27 3.807 -6.541 -4.297 1.00 0.00 N ATOM 350 CA PRO A 27 3.689 -5.985 -5.670 1.00 0.00 C ATOM 351 C PRO A 27 2.539 -4.975 -5.818 1.00 0.00 C ATOM 352 O PRO A 27 2.629 -4.033 -6.612 1.00 0.00 O ATOM 353 CB PRO A 27 3.432 -7.223 -6.526 1.00 0.00 C ATOM 354 CG PRO A 27 2.783 -8.207 -5.613 1.00 0.00 C ATOM 355 CD PRO A 27 3.360 -7.954 -4.245 1.00 0.00 C ATOM 0 HA PRO A 27 4.579 -5.423 -5.954 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.787 -6.988 -7.373 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.362 -7.619 -6.934 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.701 -8.079 -5.609 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.982 -9.229 -5.937 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.616 -8.108 -3.464 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.190 -8.627 -4.032 1.00 0.00 H new ATOM 363 N GLY A 28 1.470 -5.195 -5.044 1.00 0.00 N ATOM 364 CA GLY A 28 0.314 -4.310 -5.071 1.00 0.00 C ATOM 365 C GLY A 28 -0.848 -4.843 -5.890 1.00 0.00 C ATOM 366 O GLY A 28 -1.990 -4.461 -5.639 1.00 0.00 O ATOM 0 H GLY A 28 1.387 -5.978 -4.395 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.023 -4.137 -4.049 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.617 -3.344 -5.474 1.00 0.00 H new ATOM 370 N ASN A 29 -0.561 -5.717 -6.864 1.00 0.00 N ATOM 371 CA ASN A 29 -1.603 -6.299 -7.720 1.00 0.00 C ATOM 372 C ASN A 29 -1.738 -7.816 -7.474 1.00 0.00 C ATOM 373 O ASN A 29 -0.809 -8.569 -7.792 1.00 0.00 O ATOM 374 CB ASN A 29 -1.292 -6.035 -9.201 1.00 0.00 C ATOM 375 CG ASN A 29 -1.425 -4.573 -9.581 1.00 0.00 C ATOM 376 OD1 ASN A 29 -0.464 -3.808 -9.498 1.00 0.00 O ATOM 377 ND2 ASN A 29 -2.621 -4.178 -10.001 1.00 0.00 N ATOM 0 H ASN A 29 0.384 -6.036 -7.079 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.550 -5.822 -7.465 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.278 -6.371 -9.420 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.965 -6.629 -9.820 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.771 -3.206 -10.271 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.389 -4.847 -10.054 1.00 0.00 H new ATOM 384 N PRO A 30 -2.884 -8.306 -6.887 1.00 0.00 N ATOM 385 CA PRO A 30 -4.043 -7.478 -6.449 1.00 0.00 C ATOM 386 C PRO A 30 -3.736 -6.599 -5.228 1.00 0.00 C ATOM 387 O PRO A 30 -4.373 -5.563 -5.026 1.00 0.00 O ATOM 388 CB PRO A 30 -5.113 -8.519 -6.101 1.00 0.00 C ATOM 389 CG PRO A 30 -4.362 -9.763 -5.771 1.00 0.00 C ATOM 390 CD PRO A 30 -3.128 -9.746 -6.630 1.00 0.00 C ATOM 0 HA PRO A 30 -4.341 -6.773 -7.225 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.720 -8.191 -5.257 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.792 -8.680 -6.939 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.100 -9.791 -4.713 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.966 -10.648 -5.973 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.282 -10.209 -6.121 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.281 -10.296 -7.559 1.00 0.00 H new ATOM 398 N ASP A 31 -2.752 -7.034 -4.423 1.00 0.00 N ATOM 399 CA ASP A 31 -2.323 -6.300 -3.222 1.00 0.00 C ATOM 400 C ASP A 31 -0.861 -6.608 -2.891 1.00 0.00 C ATOM 401 O ASP A 31 -0.364 -7.698 -3.195 1.00 0.00 O ATOM 402 CB ASP A 31 -3.222 -6.617 -2.005 1.00 0.00 C ATOM 403 CG ASP A 31 -3.401 -8.109 -1.740 1.00 0.00 C ATOM 404 OD1 ASP A 31 -4.351 -8.702 -2.293 1.00 0.00 O ATOM 405 OD2 ASP A 31 -2.587 -8.678 -0.980 1.00 0.00 O ATOM 0 H ASP A 31 -2.235 -7.898 -4.585 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.420 -5.237 -3.442 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.794 -6.149 -1.118 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.202 -6.166 -2.162 1.00 0.00 H new ATOM 410 N GLY A 32 -0.190 -5.636 -2.267 1.00 0.00 N ATOM 411 CA GLY A 32 1.208 -5.798 -1.892 1.00 0.00 C ATOM 412 C GLY A 32 1.512 -5.210 -0.528 1.00 0.00 C ATOM 413 O GLY A 32 0.595 -4.862 0.219 1.00 0.00 O ATOM 0 H GLY A 32 -0.594 -4.734 -2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.461 -6.858 -1.892 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.840 -5.319 -2.640 1.00 0.00 H new ATOM 417 N THR A 33 2.805 -5.101 -0.208 1.00 0.00 N ATOM 418 CA THR A 33 3.246 -4.553 1.073 1.00 0.00 C ATOM 419 C THR A 33 3.641 -3.093 0.947 1.00 0.00 C ATOM 420 O THR A 33 4.357 -2.712 0.018 1.00 0.00 O ATOM 421 CB THR A 33 4.429 -5.349 1.660 1.00 0.00 C ATOM 422 OG1 THR A 33 5.228 -5.913 0.611 1.00 0.00 O ATOM 423 CG2 THR A 33 3.932 -6.451 2.581 1.00 0.00 C ATOM 0 H THR A 33 3.566 -5.387 -0.824 1.00 0.00 H new ATOM 0 HA THR A 33 2.396 -4.636 1.751 1.00 0.00 H new ATOM 0 HB THR A 33 5.044 -4.660 2.239 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.876 -6.540 0.995 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.783 -7.000 2.984 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.363 -6.011 3.400 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.293 -7.133 2.020 1.00 0.00 H new ATOM 431 N CYS A 34 3.172 -2.287 1.906 1.00 0.00 N ATOM 432 CA CYS A 34 3.451 -0.851 1.935 1.00 0.00 C ATOM 433 C CYS A 34 4.840 -0.565 2.514 1.00 0.00 C ATOM 434 O CYS A 34 5.080 -0.727 3.717 1.00 0.00 O ATOM 435 CB CYS A 34 2.371 -0.121 2.741 1.00 0.00 C ATOM 436 SG CYS A 34 0.745 -0.046 1.918 1.00 0.00 S ATOM 0 H CYS A 34 2.591 -2.612 2.679 1.00 0.00 H new ATOM 0 HA CYS A 34 3.438 -0.482 0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.255 -0.617 3.705 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.710 0.895 2.944 1.00 0.00 H new ATOM 441 N TYR A 35 5.746 -0.164 1.623 1.00 0.00 N ATOM 442 CA TYR A 35 7.123 0.163 1.988 1.00 0.00 C ATOM 443 C TYR A 35 7.390 1.648 1.807 1.00 0.00 C ATOM 444 O TYR A 35 6.824 2.282 0.912 1.00 0.00 O ATOM 445 CB TYR A 35 8.112 -0.648 1.144 1.00 0.00 C ATOM 446 CG TYR A 35 8.253 -2.089 1.584 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.956 -2.415 2.738 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.681 -3.122 0.850 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.087 -3.724 3.148 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.808 -4.436 1.256 1.00 0.00 C ATOM 451 CZ TYR A 35 8.511 -4.733 2.405 1.00 0.00 C ATOM 452 OH TYR A 35 8.639 -6.041 2.812 1.00 0.00 O ATOM 0 H TYR A 35 5.546 -0.057 0.629 1.00 0.00 H new ATOM 0 HA TYR A 35 7.261 -0.093 3.038 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.790 -0.626 0.103 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.090 -0.168 1.186 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.408 -1.628 3.324 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.130 -2.894 -0.050 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.638 -3.959 4.047 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.358 -5.228 0.676 1.00 0.00 H new ATOM 0 HH TYR A 35 8.175 -6.628 2.179 1.00 0.00 H new ATOM 462 N TYR A 36 8.262 2.198 2.659 1.00 0.00 N ATOM 463 CA TYR A 36 8.611 3.623 2.604 1.00 0.00 C ATOM 464 C TYR A 36 9.616 3.905 1.488 1.00 0.00 C ATOM 465 O TYR A 36 10.649 3.236 1.387 1.00 0.00 O ATOM 466 CB TYR A 36 9.175 4.097 3.946 1.00 0.00 C ATOM 467 CG TYR A 36 8.185 4.883 4.785 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.833 6.187 4.447 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.606 4.323 5.917 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.937 6.905 5.213 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.707 5.036 6.687 1.00 0.00 C ATOM 472 CZ TYR A 36 6.376 6.326 6.331 1.00 0.00 C ATOM 473 OH TYR A 36 5.482 7.039 7.096 1.00 0.00 O ATOM 0 H TYR A 36 8.740 1.678 3.395 1.00 0.00 H new ATOM 0 HA TYR A 36 7.696 4.176 2.391 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.511 3.230 4.515 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.053 4.716 3.762 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.268 6.644 3.571 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.863 3.313 6.200 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.677 7.916 4.938 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.266 4.585 7.563 1.00 0.00 H new ATOM 0 HH TYR A 36 5.180 6.486 7.846 1.00 0.00 H new ATOM 483 N LEU A 37 9.293 4.904 0.659 1.00 0.00 N ATOM 484 CA LEU A 37 10.142 5.298 -0.469 1.00 0.00 C ATOM 485 C LEU A 37 11.270 6.234 -0.022 1.00 0.00 C ATOM 486 O LEU A 37 10.965 7.326 0.506 1.00 0.00 O ATOM 487 CB LEU A 37 9.299 5.973 -1.565 1.00 0.00 C ATOM 488 CG LEU A 37 8.292 5.065 -2.283 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.109 5.880 -2.783 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.954 4.332 -3.444 1.00 0.00 C ATOM 491 OXT LEU A 37 12.449 5.863 -0.204 1.00 0.00 O ATOM 0 H LEU A 37 8.442 5.458 0.751 1.00 0.00 H new ATOM 0 HA LEU A 37 10.595 4.393 -0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.756 6.806 -1.119 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.974 6.395 -2.309 1.00 0.00 H new ATOM 0 HG LEU A 37 7.933 4.323 -1.569 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.403 5.223 -3.290 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.615 6.360 -1.938 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.460 6.642 -3.479 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.220 3.695 -3.938 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.343 5.058 -4.158 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.773 3.719 -3.068 1.00 0.00 H new TER 503 LEU A 37