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= -3.58! C(o=-3.6!,f=-4.3!) USER MOD Single : A 15 TYR OH : rot 37:sc= 0.875 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.103 X(o=-0.1,f=-0.57) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.268 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 -10.749 6.705 3.323 1.00 0.00 N HETATM 2 CA PCA A 1 -10.569 5.298 2.965 1.00 0.00 C HETATM 3 CB PCA A 1 -11.923 4.991 2.287 1.00 0.00 C HETATM 4 CG PCA A 1 -12.780 6.168 2.278 1.00 0.00 C HETATM 5 CD PCA A 1 -11.944 7.246 2.974 1.00 0.00 C HETATM 6 OE PCA A 1 -12.316 8.403 3.172 1.00 0.00 O HETATM 7 C PCA A 1 -9.409 5.095 1.996 1.00 0.00 C HETATM 8 O PCA A 1 -9.238 5.868 1.048 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.548 6.796 3.983 1.00 0.00 H new HETATM 0 HA PCA A 1 -10.325 4.655 3.811 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.754 4.652 1.265 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.422 4.178 2.814 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -13.043 6.462 1.262 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.714 5.984 2.808 1.00 0.00 H new ATOM 15 N GLY A 2 -8.618 4.049 2.250 1.00 0.00 N ATOM 16 CA GLY A 2 -7.474 3.737 1.407 1.00 0.00 C ATOM 17 C GLY A 2 -6.165 4.214 2.002 1.00 0.00 C ATOM 18 O GLY A 2 -5.412 4.945 1.352 1.00 0.00 O ATOM 0 H GLY A 2 -8.753 3.409 3.032 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.426 2.659 1.250 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.613 4.196 0.428 1.00 0.00 H new ATOM 22 N CYS A 3 -5.900 3.797 3.245 1.00 0.00 N ATOM 23 CA CYS A 3 -4.677 4.172 3.954 1.00 0.00 C ATOM 24 C CYS A 3 -4.088 2.962 4.681 1.00 0.00 C ATOM 25 O CYS A 3 -4.694 2.434 5.623 1.00 0.00 O ATOM 26 CB CYS A 3 -4.961 5.303 4.954 1.00 0.00 C ATOM 27 SG CYS A 3 -3.559 6.438 5.234 1.00 0.00 S ATOM 0 H CYS A 3 -6.524 3.195 3.782 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.951 4.527 3.222 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.814 5.881 4.597 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.251 4.863 5.908 1.00 0.00 H new ATOM 32 N ALA A 4 -2.914 2.524 4.223 1.00 0.00 N ATOM 33 CA ALA A 4 -2.222 1.385 4.823 1.00 0.00 C ATOM 34 C ALA A 4 -0.872 1.810 5.397 1.00 0.00 C ATOM 35 O ALA A 4 -0.228 2.723 4.870 1.00 0.00 O ATOM 36 CB ALA A 4 -2.040 0.275 3.800 1.00 0.00 C ATOM 0 H ALA A 4 -2.422 2.944 3.435 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.835 1.006 5.641 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.523 -0.565 4.263 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.016 -0.052 3.441 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.451 0.646 2.962 1.00 0.00 H new ATOM 42 N PHE A 5 -0.454 1.141 6.476 1.00 0.00 N ATOM 43 CA PHE A 5 0.823 1.435 7.140 1.00 0.00 C ATOM 44 C PHE A 5 1.949 0.551 6.587 1.00 0.00 C ATOM 45 O PHE A 5 1.690 -0.369 5.804 1.00 0.00 O ATOM 46 CB PHE A 5 0.683 1.236 8.658 1.00 0.00 C ATOM 47 CG PHE A 5 -0.183 2.266 9.330 1.00 0.00 C ATOM 48 CD1 PHE A 5 0.368 3.438 9.825 1.00 0.00 C ATOM 49 CD2 PHE A 5 -1.547 2.061 9.468 1.00 0.00 C ATOM 50 CE1 PHE A 5 -0.425 4.386 10.443 1.00 0.00 C ATOM 51 CE2 PHE A 5 -2.345 3.005 10.084 1.00 0.00 C ATOM 52 CZ PHE A 5 -1.784 4.169 10.572 1.00 0.00 C ATOM 0 H PHE A 5 -0.985 0.387 6.912 1.00 0.00 H new ATOM 0 HA PHE A 5 1.083 2.474 6.939 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.268 0.246 8.848 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.674 1.258 9.110 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.429 3.612 9.726 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.991 1.152 9.089 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.016 5.295 10.825 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.407 2.833 10.184 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.406 4.909 11.054 1.00 0.00 H new ATOM 62 N GLU A 6 3.200 0.836 6.999 1.00 0.00 N ATOM 63 CA GLU A 6 4.375 0.070 6.550 1.00 0.00 C ATOM 64 C GLU A 6 4.312 -1.377 7.051 1.00 0.00 C ATOM 65 O GLU A 6 3.965 -1.630 8.208 1.00 0.00 O ATOM 66 CB GLU A 6 5.671 0.741 7.029 1.00 0.00 C ATOM 67 CG GLU A 6 6.926 0.288 6.285 1.00 0.00 C ATOM 68 CD GLU A 6 8.204 0.781 6.937 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.532 0.302 8.043 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.879 1.647 6.340 1.00 0.00 O ATOM 0 H GLU A 6 3.421 1.594 7.644 1.00 0.00 H new ATOM 0 HA GLU A 6 4.369 0.055 5.460 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.569 1.821 6.921 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.800 0.538 8.092 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.943 -0.801 6.239 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.884 0.649 5.258 1.00 0.00 H new ATOM 77 N GLY A 7 4.654 -2.306 6.156 1.00 0.00 N ATOM 78 CA GLY A 7 4.629 -3.730 6.482 1.00 0.00 C ATOM 79 C GLY A 7 3.246 -4.353 6.323 1.00 0.00 C ATOM 80 O GLY A 7 3.090 -5.570 6.467 1.00 0.00 O ATOM 0 H GLY A 7 4.951 -2.097 5.203 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.335 -4.257 5.840 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.968 -3.868 7.509 1.00 0.00 H new ATOM 84 N GLU A 8 2.246 -3.510 6.026 1.00 0.00 N ATOM 85 CA GLU A 8 0.863 -3.954 5.844 1.00 0.00 C ATOM 86 C GLU A 8 0.574 -4.231 4.366 1.00 0.00 C ATOM 87 O GLU A 8 1.249 -3.695 3.482 1.00 0.00 O ATOM 88 CB GLU A 8 -0.103 -2.890 6.390 1.00 0.00 C ATOM 89 CG GLU A 8 -1.456 -3.441 6.821 1.00 0.00 C ATOM 90 CD GLU A 8 -2.361 -2.373 7.404 1.00 0.00 C ATOM 91 OE1 GLU A 8 -3.118 -1.749 6.632 1.00 0.00 O ATOM 92 OE2 GLU A 8 -2.313 -2.162 8.635 1.00 0.00 O ATOM 0 H GLU A 8 2.376 -2.505 5.906 1.00 0.00 H new ATOM 0 HA GLU A 8 0.718 -4.882 6.397 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.363 -2.394 7.241 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.259 -2.130 5.625 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.947 -3.900 5.963 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.305 -4.228 7.560 1.00 0.00 H new ATOM 99 N SER A 9 -0.438 -5.070 4.115 1.00 0.00 N ATOM 100 CA SER A 9 -0.831 -5.432 2.755 1.00 0.00 C ATOM 101 C SER A 9 -2.001 -4.574 2.271 1.00 0.00 C ATOM 102 O SER A 9 -3.099 -4.624 2.838 1.00 0.00 O ATOM 103 CB SER A 9 -1.199 -6.918 2.686 1.00 0.00 C ATOM 104 OG SER A 9 -0.102 -7.733 3.062 1.00 0.00 O ATOM 0 H SER A 9 -1.000 -5.511 4.843 1.00 0.00 H new ATOM 0 HA SER A 9 0.019 -5.246 2.098 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.046 -7.117 3.343 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.514 -7.171 1.674 1.00 0.00 H new ATOM 0 HG SER A 9 -0.363 -8.676 3.011 1.00 0.00 H new ATOM 110 N CYS A 10 -1.744 -3.778 1.225 1.00 0.00 N ATOM 111 CA CYS A 10 -2.765 -2.906 0.643 1.00 0.00 C ATOM 112 C CYS A 10 -3.013 -3.271 -0.821 1.00 0.00 C ATOM 113 O CYS A 10 -2.128 -3.808 -1.493 1.00 0.00 O ATOM 114 CB CYS A 10 -2.352 -1.429 0.772 1.00 0.00 C ATOM 115 SG CYS A 10 -1.313 -0.790 -0.587 1.00 0.00 S ATOM 0 H CYS A 10 -0.835 -3.722 0.766 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.695 -3.051 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.254 -0.820 0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.814 -1.300 1.711 1.00 0.00 H new ATOM 120 N ASN A 11 -4.219 -2.965 -1.302 1.00 0.00 N ATOM 121 CA ASN A 11 -4.607 -3.244 -2.685 1.00 0.00 C ATOM 122 C ASN A 11 -4.509 -1.976 -3.512 1.00 0.00 C ATOM 123 O ASN A 11 -4.908 -0.907 -3.060 1.00 0.00 O ATOM 124 CB ASN A 11 -6.034 -3.795 -2.756 1.00 0.00 C ATOM 125 CG ASN A 11 -6.262 -4.974 -1.825 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.242 -6.130 -2.248 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.465 -4.679 -0.547 1.00 0.00 N ATOM 0 H ASN A 11 -4.950 -2.520 -0.748 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.927 -3.997 -3.084 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.737 -3.001 -2.506 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.249 -4.101 -3.780 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.613 -5.426 0.132 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.473 -3.705 -0.243 1.00 0.00 H new ATOM 134 N VAL A 12 -3.989 -2.098 -4.727 1.00 0.00 N ATOM 135 CA VAL A 12 -3.835 -0.935 -5.610 1.00 0.00 C ATOM 136 C VAL A 12 -5.070 -0.758 -6.513 1.00 0.00 C ATOM 137 O VAL A 12 -5.010 -0.082 -7.548 1.00 0.00 O ATOM 138 CB VAL A 12 -2.536 -1.016 -6.471 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.299 -1.068 -5.580 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.561 -2.208 -7.428 1.00 0.00 C ATOM 0 H VAL A 12 -3.668 -2.980 -5.126 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.746 -0.060 -4.966 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.491 -0.111 -7.077 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.405 -1.124 -6.201 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.257 -0.170 -4.964 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.350 -1.947 -4.938 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.639 -2.228 -8.009 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.650 -3.132 -6.856 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.412 -2.115 -8.102 1.00 0.00 H new ATOM 150 N GLU A 13 -6.188 -1.356 -6.090 1.00 0.00 N ATOM 151 CA GLU A 13 -7.430 -1.314 -6.851 1.00 0.00 C ATOM 152 C GLU A 13 -8.510 -0.502 -6.132 1.00 0.00 C ATOM 153 O GLU A 13 -9.368 0.102 -6.782 1.00 0.00 O ATOM 154 CB GLU A 13 -7.938 -2.746 -7.083 1.00 0.00 C ATOM 155 CG GLU A 13 -6.987 -3.652 -7.867 1.00 0.00 C ATOM 156 CD GLU A 13 -7.069 -3.440 -9.367 1.00 0.00 C ATOM 157 OE1 GLU A 13 -7.885 -4.123 -10.021 1.00 0.00 O ATOM 158 OE2 GLU A 13 -6.315 -2.592 -9.889 1.00 0.00 O ATOM 0 H GLU A 13 -6.253 -1.878 -5.216 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.222 -0.827 -7.804 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.138 -3.206 -6.115 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.888 -2.696 -7.614 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.965 -3.470 -7.535 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.216 -4.693 -7.640 1.00 0.00 H new ATOM 165 N PHE A 14 -8.461 -0.493 -4.788 1.00 0.00 N ATOM 166 CA PHE A 14 -9.463 0.214 -3.968 1.00 0.00 C ATOM 167 C PHE A 14 -8.873 0.742 -2.651 1.00 0.00 C ATOM 168 O PHE A 14 -9.130 1.889 -2.275 1.00 0.00 O ATOM 169 CB PHE A 14 -10.661 -0.719 -3.675 1.00 0.00 C ATOM 170 CG PHE A 14 -10.260 -2.132 -3.343 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.064 -3.061 -4.352 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.042 -2.513 -2.033 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.651 -4.342 -4.060 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.638 -3.797 -1.733 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.438 -4.710 -2.749 1.00 0.00 C ATOM 0 H PHE A 14 -7.739 -0.967 -4.246 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.800 1.078 -4.541 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.235 -0.309 -2.844 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.321 -0.732 -4.543 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.237 -2.777 -5.380 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.189 -1.799 -1.237 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.495 -5.056 -4.855 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.478 -4.088 -0.705 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.114 -5.714 -2.516 1.00 0.00 H new ATOM 185 N TYR A 15 -8.085 -0.099 -1.961 1.00 0.00 N ATOM 186 CA TYR A 15 -7.468 0.280 -0.681 1.00 0.00 C ATOM 187 C TYR A 15 -5.924 0.317 -0.787 1.00 0.00 C ATOM 188 O TYR A 15 -5.241 -0.591 -0.293 1.00 0.00 O ATOM 189 CB TYR A 15 -7.910 -0.692 0.427 1.00 0.00 C ATOM 190 CG TYR A 15 -7.746 -0.152 1.839 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.521 -0.216 2.501 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.822 0.418 2.509 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.379 0.273 3.787 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.685 0.910 3.794 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.462 0.835 4.427 1.00 0.00 C ATOM 196 OH TYR A 15 -7.323 1.323 5.706 1.00 0.00 O ATOM 0 H TYR A 15 -7.861 -1.045 -2.269 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.805 1.285 -0.427 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.957 -0.951 0.270 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.336 -1.614 0.335 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.669 -0.654 2.002 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.782 0.478 2.017 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.424 0.215 4.287 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.532 1.351 4.299 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.440 1.737 5.804 1.00 0.00 H new ATOM 206 N PRO A 16 -5.345 1.359 -1.454 1.00 0.00 N ATOM 207 CA PRO A 16 -3.878 1.497 -1.607 1.00 0.00 C ATOM 208 C PRO A 16 -3.175 1.901 -0.297 1.00 0.00 C ATOM 209 O PRO A 16 -3.809 1.932 0.763 1.00 0.00 O ATOM 210 CB PRO A 16 -3.747 2.601 -2.671 1.00 0.00 C ATOM 211 CG PRO A 16 -4.985 3.421 -2.536 1.00 0.00 C ATOM 212 CD PRO A 16 -6.070 2.464 -2.132 1.00 0.00 C ATOM 0 HA PRO A 16 -3.402 0.557 -1.885 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.855 3.204 -2.505 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.663 2.176 -3.671 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.856 4.203 -1.788 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.230 3.916 -3.476 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.790 2.937 -1.464 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.626 2.104 -2.997 1.00 0.00 H new ATOM 220 N CYS A 17 -1.867 2.209 -0.382 1.00 0.00 N ATOM 221 CA CYS A 17 -1.079 2.622 0.787 1.00 0.00 C ATOM 222 C CYS A 17 -1.495 4.026 1.271 1.00 0.00 C ATOM 223 O CYS A 17 -2.417 4.628 0.711 1.00 0.00 O ATOM 224 CB CYS A 17 0.417 2.603 0.447 1.00 0.00 C ATOM 225 SG CYS A 17 1.122 0.942 0.179 1.00 0.00 S ATOM 0 H CYS A 17 -1.336 2.178 -1.252 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.273 1.915 1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.578 3.200 -0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.965 3.088 1.255 1.00 0.00 H new ATOM 230 N CYS A 18 -0.811 4.540 2.309 1.00 0.00 N ATOM 231 CA CYS A 18 -1.108 5.861 2.865 1.00 0.00 C ATOM 232 C CYS A 18 -0.397 6.975 2.073 1.00 0.00 C ATOM 233 O CYS A 18 0.837 6.996 2.008 1.00 0.00 O ATOM 234 CB CYS A 18 -0.710 5.923 4.342 1.00 0.00 C ATOM 235 SG CYS A 18 -1.953 5.218 5.473 1.00 0.00 S ATOM 0 H CYS A 18 -0.047 4.054 2.777 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.183 6.023 2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.232 5.392 4.477 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.532 6.963 4.617 1.00 0.00 H new ATOM 240 N PRO A 19 -1.171 7.917 1.450 1.00 0.00 N ATOM 241 CA PRO A 19 -0.597 9.026 0.666 1.00 0.00 C ATOM 242 C PRO A 19 -0.065 10.168 1.539 1.00 0.00 C ATOM 243 O PRO A 19 -0.481 10.321 2.692 1.00 0.00 O ATOM 244 CB PRO A 19 -1.779 9.498 -0.187 1.00 0.00 C ATOM 245 CG PRO A 19 -3.007 9.151 0.592 1.00 0.00 C ATOM 246 CD PRO A 19 -2.658 7.960 1.453 1.00 0.00 C ATOM 0 HA PRO A 19 0.269 8.706 0.087 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.724 10.571 -0.373 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.781 9.006 -1.160 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.325 9.993 1.207 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.835 8.915 -0.077 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.049 8.074 2.464 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.082 7.041 1.049 1.00 0.00 H new ATOM 254 N GLY A 20 0.855 10.956 0.974 1.00 0.00 N ATOM 255 CA GLY A 20 1.445 12.077 1.698 1.00 0.00 C ATOM 256 C GLY A 20 2.734 11.705 2.413 1.00 0.00 C ATOM 257 O GLY A 20 3.632 12.541 2.551 1.00 0.00 O ATOM 0 H GLY A 20 1.203 10.836 0.023 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.644 12.890 1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.726 12.452 2.427 1.00 0.00 H new ATOM 261 N LEU A 21 2.817 10.446 2.869 1.00 0.00 N ATOM 262 CA LEU A 21 3.995 9.939 3.581 1.00 0.00 C ATOM 263 C LEU A 21 5.072 9.469 2.596 1.00 0.00 C ATOM 264 O LEU A 21 6.187 10.001 2.593 1.00 0.00 O ATOM 265 CB LEU A 21 3.596 8.784 4.523 1.00 0.00 C ATOM 266 CG LEU A 21 2.388 9.035 5.446 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.897 7.722 6.035 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.736 10.014 6.563 1.00 0.00 C ATOM 0 H LEU A 21 2.074 9.757 2.755 1.00 0.00 H new ATOM 0 HA LEU A 21 4.408 10.754 4.175 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.383 7.905 3.914 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.456 8.539 5.146 1.00 0.00 H new ATOM 0 HG LEU A 21 1.593 9.478 4.846 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.043 7.912 6.686 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.598 7.051 5.230 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.698 7.260 6.613 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.862 10.169 7.196 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.551 9.608 7.162 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.044 10.966 6.130 1.00 0.00 H new ATOM 280 N GLY A 22 4.726 8.473 1.767 1.00 0.00 N ATOM 281 CA GLY A 22 5.657 7.949 0.780 1.00 0.00 C ATOM 282 C GLY A 22 5.724 6.432 0.763 1.00 0.00 C ATOM 283 O GLY A 22 6.797 5.866 0.551 1.00 0.00 O ATOM 0 H GLY A 22 3.811 8.022 1.767 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.366 8.304 -0.209 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.651 8.347 0.981 1.00 0.00 H new ATOM 287 N LEU A 23 4.577 5.772 0.981 1.00 0.00 N ATOM 288 CA LEU A 23 4.511 4.306 0.985 1.00 0.00 C ATOM 289 C LEU A 23 4.198 3.758 -0.408 1.00 0.00 C ATOM 290 O LEU A 23 3.610 4.451 -1.244 1.00 0.00 O ATOM 291 CB LEU A 23 3.435 3.803 1.977 1.00 0.00 C ATOM 292 CG LEU A 23 3.793 3.752 3.486 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.928 2.776 3.771 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.131 5.132 4.033 1.00 0.00 C ATOM 0 H LEU A 23 3.683 6.232 1.157 1.00 0.00 H new ATOM 0 HA LEU A 23 5.491 3.944 1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.556 4.438 1.865 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.143 2.799 1.670 1.00 0.00 H new ATOM 0 HG LEU A 23 2.903 3.391 4.001 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.145 2.773 4.839 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.634 1.774 3.457 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.818 3.082 3.221 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.376 5.054 5.092 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.986 5.539 3.492 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.274 5.793 3.907 1.00 0.00 H new ATOM 306 N THR A 24 4.603 2.504 -0.635 1.00 0.00 N ATOM 307 CA THR A 24 4.376 1.815 -1.908 1.00 0.00 C ATOM 308 C THR A 24 4.059 0.336 -1.663 1.00 0.00 C ATOM 309 O THR A 24 4.795 -0.345 -0.945 1.00 0.00 O ATOM 310 CB THR A 24 5.599 1.959 -2.871 1.00 0.00 C ATOM 311 OG1 THR A 24 5.351 1.257 -4.099 1.00 0.00 O ATOM 312 CG2 THR A 24 6.903 1.446 -2.248 1.00 0.00 C ATOM 0 H THR A 24 5.096 1.940 0.057 1.00 0.00 H new ATOM 0 HA THR A 24 3.521 2.287 -2.391 1.00 0.00 H new ATOM 0 HB THR A 24 5.721 3.025 -3.066 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.123 1.356 -4.694 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.719 1.570 -2.959 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.121 2.013 -1.343 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.796 0.390 -1.998 1.00 0.00 H new ATOM 320 N CYS A 25 2.966 -0.150 -2.267 1.00 0.00 N ATOM 321 CA CYS A 25 2.554 -1.549 -2.116 1.00 0.00 C ATOM 322 C CYS A 25 3.280 -2.441 -3.125 1.00 0.00 C ATOM 323 O CYS A 25 3.215 -2.204 -4.336 1.00 0.00 O ATOM 324 CB CYS A 25 1.040 -1.679 -2.281 1.00 0.00 C ATOM 325 SG CYS A 25 0.169 -2.166 -0.757 1.00 0.00 S ATOM 0 H CYS A 25 2.353 0.406 -2.864 1.00 0.00 H new ATOM 0 HA CYS A 25 2.825 -1.879 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.639 -0.727 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.831 -2.415 -3.058 1.00 0.00 H new ATOM 330 N ILE A 26 3.973 -3.461 -2.607 1.00 0.00 N ATOM 331 CA ILE A 26 4.740 -4.386 -3.444 1.00 0.00 C ATOM 332 C ILE A 26 4.287 -5.842 -3.222 1.00 0.00 C ATOM 333 O ILE A 26 4.369 -6.346 -2.099 1.00 0.00 O ATOM 334 CB ILE A 26 6.274 -4.252 -3.172 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.743 -2.770 -3.261 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.097 -5.145 -4.111 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.566 -2.091 -4.621 1.00 0.00 C ATOM 0 H ILE A 26 4.017 -3.666 -1.609 1.00 0.00 H new ATOM 0 HA ILE A 26 4.549 -4.120 -4.484 1.00 0.00 H new ATOM 0 HB ILE A 26 6.448 -4.596 -2.152 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.198 -2.192 -2.515 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.798 -2.727 -2.990 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.158 -5.024 -3.891 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.812 -6.187 -3.964 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.906 -4.859 -5.145 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.926 -1.064 -4.564 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.135 -2.634 -5.376 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.510 -2.091 -4.893 1.00 0.00 H new ATOM 349 N PRO A 27 3.804 -6.542 -4.298 1.00 0.00 N ATOM 350 CA PRO A 27 3.687 -5.987 -5.672 1.00 0.00 C ATOM 351 C PRO A 27 2.537 -4.979 -5.820 1.00 0.00 C ATOM 352 O PRO A 27 2.627 -4.037 -6.613 1.00 0.00 O ATOM 353 CB PRO A 27 3.429 -7.226 -6.526 1.00 0.00 C ATOM 354 CG PRO A 27 2.780 -8.210 -5.613 1.00 0.00 C ATOM 355 CD PRO A 27 3.356 -7.955 -4.245 1.00 0.00 C ATOM 0 HA PRO A 27 4.577 -5.426 -5.957 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.784 -6.992 -7.373 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.359 -7.623 -6.934 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.697 -8.083 -5.610 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.980 -9.232 -5.936 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.611 -8.108 -3.464 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.186 -8.628 -4.030 1.00 0.00 H new ATOM 363 N GLY A 28 1.469 -5.197 -5.045 1.00 0.00 N ATOM 364 CA GLY A 28 0.313 -4.312 -5.071 1.00 0.00 C ATOM 365 C GLY A 28 -0.849 -4.846 -5.890 1.00 0.00 C ATOM 366 O GLY A 28 -1.992 -4.464 -5.639 1.00 0.00 O ATOM 0 H GLY A 28 1.387 -5.979 -4.395 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.024 -4.140 -4.049 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.616 -3.346 -5.474 1.00 0.00 H new ATOM 370 N ASN A 29 -0.562 -5.720 -6.863 1.00 0.00 N ATOM 371 CA ASN A 29 -1.604 -6.302 -7.719 1.00 0.00 C ATOM 372 C ASN A 29 -1.739 -7.819 -7.472 1.00 0.00 C ATOM 373 O ASN A 29 -0.810 -8.572 -7.791 1.00 0.00 O ATOM 374 CB ASN A 29 -1.293 -6.040 -9.200 1.00 0.00 C ATOM 375 CG ASN A 29 -1.427 -4.578 -9.581 1.00 0.00 C ATOM 376 OD1 ASN A 29 -0.466 -3.812 -9.499 1.00 0.00 O ATOM 377 ND2 ASN A 29 -2.623 -4.182 -10.001 1.00 0.00 N ATOM 0 H ASN A 29 0.383 -6.040 -7.077 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.550 -5.824 -7.465 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.279 -6.376 -9.418 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.966 -6.635 -9.818 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.773 -3.210 -10.271 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.392 -4.850 -10.054 1.00 0.00 H new ATOM 384 N PRO A 30 -2.885 -8.309 -6.885 1.00 0.00 N ATOM 385 CA PRO A 30 -4.044 -7.481 -6.447 1.00 0.00 C ATOM 386 C PRO A 30 -3.736 -6.603 -5.227 1.00 0.00 C ATOM 387 O PRO A 30 -4.373 -5.566 -5.025 1.00 0.00 O ATOM 388 CB PRO A 30 -5.113 -8.523 -6.097 1.00 0.00 C ATOM 389 CG PRO A 30 -4.362 -9.766 -5.766 1.00 0.00 C ATOM 390 CD PRO A 30 -3.129 -9.750 -6.627 1.00 0.00 C ATOM 0 HA PRO A 30 -4.343 -6.776 -7.223 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.720 -8.195 -5.253 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.792 -8.686 -6.934 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.099 -9.792 -4.709 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.966 -10.651 -5.966 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.283 -10.213 -6.119 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.284 -10.300 -7.555 1.00 0.00 H new ATOM 398 N ASP A 31 -2.753 -7.036 -4.422 1.00 0.00 N ATOM 399 CA ASP A 31 -2.323 -6.302 -3.221 1.00 0.00 C ATOM 400 C ASP A 31 -0.861 -6.609 -2.890 1.00 0.00 C ATOM 401 O ASP A 31 -0.364 -7.699 -3.193 1.00 0.00 O ATOM 402 CB ASP A 31 -3.222 -6.617 -2.003 1.00 0.00 C ATOM 403 CG ASP A 31 -3.402 -8.109 -1.737 1.00 0.00 C ATOM 404 OD1 ASP A 31 -4.353 -8.700 -2.288 1.00 0.00 O ATOM 405 OD2 ASP A 31 -2.588 -8.678 -0.979 1.00 0.00 O ATOM 0 H ASP A 31 -2.236 -7.900 -4.584 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.419 -5.239 -3.442 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.793 -6.149 -1.117 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.201 -6.165 -2.160 1.00 0.00 H new ATOM 410 N GLY A 32 -0.190 -5.638 -2.266 1.00 0.00 N ATOM 411 CA GLY A 32 1.207 -5.799 -1.891 1.00 0.00 C ATOM 412 C GLY A 32 1.512 -5.211 -0.528 1.00 0.00 C ATOM 413 O GLY A 32 0.595 -4.861 0.219 1.00 0.00 O ATOM 0 H GLY A 32 -0.594 -4.737 -2.013 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.460 -6.859 -1.891 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.839 -5.320 -2.639 1.00 0.00 H new ATOM 417 N THR A 33 2.804 -5.102 -0.206 1.00 0.00 N ATOM 418 CA THR A 33 3.246 -4.555 1.074 1.00 0.00 C ATOM 419 C THR A 33 3.642 -3.094 0.947 1.00 0.00 C ATOM 420 O THR A 33 4.356 -2.714 0.018 1.00 0.00 O ATOM 421 CB THR A 33 4.428 -5.349 1.661 1.00 0.00 C ATOM 422 OG1 THR A 33 5.227 -5.915 0.612 1.00 0.00 O ATOM 423 CG2 THR A 33 3.930 -6.451 2.583 1.00 0.00 C ATOM 0 H THR A 33 3.565 -5.389 -0.821 1.00 0.00 H new ATOM 0 HA THR A 33 2.397 -4.639 1.752 1.00 0.00 H new ATOM 0 HB THR A 33 5.043 -4.659 2.239 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.875 -6.542 0.996 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.781 -7.000 2.987 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.360 -6.011 3.402 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.291 -7.133 2.022 1.00 0.00 H new ATOM 431 N CYS A 34 3.172 -2.287 1.905 1.00 0.00 N ATOM 432 CA CYS A 34 3.451 -0.851 1.934 1.00 0.00 C ATOM 433 C CYS A 34 4.840 -0.565 2.512 1.00 0.00 C ATOM 434 O CYS A 34 5.080 -0.725 3.715 1.00 0.00 O ATOM 435 CB CYS A 34 2.371 -0.119 2.739 1.00 0.00 C ATOM 436 SG CYS A 34 0.746 -0.042 1.915 1.00 0.00 S ATOM 0 H CYS A 34 2.590 -2.611 2.678 1.00 0.00 H new ATOM 0 HA CYS A 34 3.437 -0.482 0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.254 -0.615 3.703 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.711 0.896 2.942 1.00 0.00 H new ATOM 441 N TYR A 35 5.746 -0.166 1.620 1.00 0.00 N ATOM 442 CA TYR A 35 7.124 0.161 1.985 1.00 0.00 C ATOM 443 C TYR A 35 7.391 1.646 1.802 1.00 0.00 C ATOM 444 O TYR A 35 6.826 2.278 0.906 1.00 0.00 O ATOM 445 CB TYR A 35 8.112 -0.651 1.141 1.00 0.00 C ATOM 446 CG TYR A 35 8.252 -2.093 1.581 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.958 -2.418 2.735 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.681 -3.125 0.849 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.088 -3.726 3.145 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.807 -4.439 1.254 1.00 0.00 C ATOM 451 CZ TYR A 35 8.511 -4.735 2.404 1.00 0.00 C ATOM 452 OH TYR A 35 8.638 -6.043 2.811 1.00 0.00 O ATOM 0 H TYR A 35 5.546 -0.060 0.625 1.00 0.00 H new ATOM 0 HA TYR A 35 7.263 -0.094 3.036 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.790 -0.628 0.100 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.090 -0.172 1.183 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.412 -1.631 3.319 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.130 -2.897 -0.051 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.640 -3.960 4.043 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.357 -5.231 0.674 1.00 0.00 H new ATOM 0 HH TYR A 35 8.172 -6.629 2.179 1.00 0.00 H new ATOM 462 N TYR A 36 8.264 2.196 2.654 1.00 0.00 N ATOM 463 CA TYR A 36 8.613 3.620 2.598 1.00 0.00 C ATOM 464 C TYR A 36 9.617 3.902 1.482 1.00 0.00 C ATOM 465 O TYR A 36 10.649 3.233 1.380 1.00 0.00 O ATOM 466 CB TYR A 36 9.179 4.094 3.940 1.00 0.00 C ATOM 467 CG TYR A 36 8.189 4.876 4.782 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.837 6.181 4.448 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.609 4.312 5.911 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.939 6.897 5.215 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.710 5.022 6.683 1.00 0.00 C ATOM 472 CZ TYR A 36 6.378 6.314 6.332 1.00 0.00 C ATOM 473 OH TYR A 36 5.483 7.024 7.100 1.00 0.00 O ATOM 0 H TYR A 36 8.742 1.676 3.390 1.00 0.00 H new ATOM 0 HA TYR A 36 7.698 4.173 2.385 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.518 3.227 4.507 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.055 4.716 3.755 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.274 6.641 3.574 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.865 3.301 6.190 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.677 7.908 4.941 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.269 4.567 7.558 1.00 0.00 H new ATOM 0 HH TYR A 36 5.181 6.468 7.849 1.00 0.00 H new ATOM 483 N LEU A 37 9.294 4.901 0.652 1.00 0.00 N ATOM 484 CA LEU A 37 10.141 5.294 -0.477 1.00 0.00 C ATOM 485 C LEU A 37 11.271 6.228 -0.031 1.00 0.00 C ATOM 486 O LEU A 37 12.449 5.853 -0.206 1.00 0.00 O ATOM 487 CB LEU A 37 9.298 5.970 -1.571 1.00 0.00 C ATOM 488 CG LEU A 37 8.288 5.063 -2.288 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.106 5.880 -2.786 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.948 4.330 -3.451 1.00 0.00 C ATOM 491 OXT LEU A 37 10.967 7.321 0.498 1.00 0.00 O ATOM 0 H LEU A 37 8.443 5.456 0.744 1.00 0.00 H new ATOM 0 HA LEU A 37 10.592 4.389 -0.883 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.757 6.804 -1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.973 6.391 -2.316 1.00 0.00 H new ATOM 0 HG LEU A 37 7.929 4.321 -1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.398 5.224 -3.292 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.614 6.361 -1.941 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.457 6.641 -3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.213 3.693 -3.944 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.336 5.056 -4.165 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.767 3.716 -3.076 1.00 0.00 H new TER 503 LEU A 37