USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 225 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 Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.926 K(o=-0.93,f=-2.5) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot -110:sc= 0.0293 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.99! C(o=-2!,f=-3.4!) USER MOD Single : A 33 THR OG1 : rot 70:sc= 0.283 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -45:sc= 0.479 USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -5.718 5.728 2.427 1.00 0.00 N ATOM 23 CA CYS A 3 -4.570 4.832 2.275 1.00 0.00 C ATOM 24 C CYS A 3 -4.911 3.421 2.754 1.00 0.00 C ATOM 25 O CYS A 3 -5.824 3.239 3.567 1.00 0.00 O ATOM 26 CB CYS A 3 -3.365 5.379 3.046 1.00 0.00 C ATOM 27 SG CYS A 3 -3.625 5.517 4.845 1.00 0.00 S ATOM 0 HA CYS A 3 -4.317 4.779 1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.507 4.732 2.863 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.112 6.363 2.651 1.00 0.00 H new ATOM 32 N ALA A 4 -4.168 2.427 2.246 1.00 0.00 N ATOM 33 CA ALA A 4 -4.388 1.027 2.610 1.00 0.00 C ATOM 34 C ALA A 4 -3.526 0.598 3.790 1.00 0.00 C ATOM 35 O ALA A 4 -2.401 1.081 3.963 1.00 0.00 O ATOM 36 CB ALA A 4 -4.110 0.119 1.424 1.00 0.00 C ATOM 0 H ALA A 4 -3.409 2.571 1.581 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.433 0.937 2.906 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.279 -0.918 1.713 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.777 0.380 0.602 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.075 0.243 1.105 1.00 0.00 H new ATOM 42 N PHE A 5 -4.080 -0.315 4.597 1.00 0.00 N ATOM 43 CA PHE A 5 -3.391 -0.868 5.769 1.00 0.00 C ATOM 44 C PHE A 5 -2.520 -2.069 5.363 1.00 0.00 C ATOM 45 O PHE A 5 -2.516 -2.471 4.197 1.00 0.00 O ATOM 46 CB PHE A 5 -4.415 -1.291 6.842 1.00 0.00 C ATOM 47 CG PHE A 5 -5.601 -0.371 6.949 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.566 0.743 7.771 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.743 -0.619 6.207 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.652 1.591 7.851 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.829 0.227 6.280 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.783 1.332 7.103 1.00 0.00 C ATOM 0 H PHE A 5 -5.018 -0.691 4.456 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.745 -0.096 6.187 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.767 -2.298 6.617 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.915 -1.337 7.809 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.681 0.950 8.355 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.784 -1.485 5.563 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.617 2.455 8.497 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.713 0.025 5.694 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.633 1.996 7.163 1.00 0.00 H new ATOM 62 N GLU A 6 -1.788 -2.634 6.334 1.00 0.00 N ATOM 63 CA GLU A 6 -0.903 -3.785 6.101 1.00 0.00 C ATOM 64 C GLU A 6 -1.699 -5.085 5.914 1.00 0.00 C ATOM 65 O GLU A 6 -2.633 -5.364 6.671 1.00 0.00 O ATOM 66 CB GLU A 6 0.073 -3.934 7.279 1.00 0.00 C ATOM 67 CG GLU A 6 1.312 -4.773 6.974 1.00 0.00 C ATOM 68 CD GLU A 6 2.215 -4.937 8.181 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.913 -3.965 8.536 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.223 -6.038 8.770 1.00 0.00 O ATOM 0 H GLU A 6 -1.792 -2.307 7.300 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.347 -3.601 5.181 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.392 -2.942 7.598 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.457 -4.384 8.119 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.003 -5.756 6.620 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.873 -4.305 6.165 1.00 0.00 H new ATOM 77 N GLY A 7 -1.308 -5.863 4.897 1.00 0.00 N ATOM 78 CA GLY A 7 -1.962 -7.138 4.618 1.00 0.00 C ATOM 79 C GLY A 7 -3.060 -7.063 3.564 1.00 0.00 C ATOM 80 O GLY A 7 -3.795 -8.038 3.377 1.00 0.00 O ATOM 0 H GLY A 7 -0.546 -5.630 4.260 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.209 -7.855 4.291 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.389 -7.524 5.544 1.00 0.00 H new ATOM 84 N GLU A 8 -3.178 -5.917 2.878 1.00 0.00 N ATOM 85 CA GLU A 8 -4.199 -5.739 1.838 1.00 0.00 C ATOM 86 C GLU A 8 -3.596 -5.137 0.555 1.00 0.00 C ATOM 87 O GLU A 8 -2.398 -4.827 0.508 1.00 0.00 O ATOM 88 CB GLU A 8 -5.385 -4.891 2.366 1.00 0.00 C ATOM 89 CG GLU A 8 -5.024 -3.489 2.849 1.00 0.00 C ATOM 90 CD GLU A 8 -6.235 -2.702 3.310 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.761 -3.009 4.400 1.00 0.00 O ATOM 92 OE2 GLU A 8 -6.658 -1.781 2.581 1.00 0.00 O ATOM 0 H GLU A 8 -2.581 -5.103 3.024 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.587 -6.724 1.578 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.128 -4.804 1.573 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.857 -5.430 3.188 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.310 -3.564 3.669 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.528 -2.947 2.043 1.00 0.00 H new ATOM 99 N SER A 9 -4.444 -4.976 -0.476 1.00 0.00 N ATOM 100 CA SER A 9 -4.024 -4.429 -1.769 1.00 0.00 C ATOM 101 C SER A 9 -4.131 -2.905 -1.800 1.00 0.00 C ATOM 102 O SER A 9 -4.993 -2.319 -1.138 1.00 0.00 O ATOM 103 CB SER A 9 -4.867 -5.030 -2.895 1.00 0.00 C ATOM 104 OG SER A 9 -4.728 -6.440 -2.940 1.00 0.00 O ATOM 0 H SER A 9 -5.433 -5.221 -0.433 1.00 0.00 H new ATOM 0 HA SER A 9 -2.977 -4.696 -1.914 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.915 -4.769 -2.748 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.563 -4.601 -3.850 1.00 0.00 H new ATOM 0 HG SER A 9 -5.278 -6.800 -3.667 1.00 0.00 H new ATOM 110 N CYS A 10 -3.240 -2.280 -2.581 1.00 0.00 N ATOM 111 CA CYS A 10 -3.192 -0.822 -2.728 1.00 0.00 C ATOM 112 C CYS A 10 -2.875 -0.436 -4.172 1.00 0.00 C ATOM 113 O CYS A 10 -1.917 -0.950 -4.759 1.00 0.00 O ATOM 114 CB CYS A 10 -2.135 -0.234 -1.782 1.00 0.00 C ATOM 115 SG CYS A 10 -0.548 -1.136 -1.803 1.00 0.00 S ATOM 0 H CYS A 10 -2.533 -2.772 -3.128 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.170 -0.416 -2.469 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.955 0.806 -2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.529 -0.234 -0.766 1.00 0.00 H new ATOM 120 N ASN A 11 -3.691 0.463 -4.739 1.00 0.00 N ATOM 121 CA ASN A 11 -3.500 0.930 -6.114 1.00 0.00 C ATOM 122 C ASN A 11 -2.836 2.306 -6.125 1.00 0.00 C ATOM 123 O ASN A 11 -3.385 3.280 -5.600 1.00 0.00 O ATOM 124 CB ASN A 11 -4.839 0.959 -6.866 1.00 0.00 C ATOM 125 CG ASN A 11 -4.667 0.963 -8.378 1.00 0.00 C ATOM 126 OD1 ASN A 11 -4.854 1.989 -9.031 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.289 -0.181 -8.939 1.00 0.00 N ATOM 0 H ASN A 11 -4.491 0.881 -4.263 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.840 0.231 -6.628 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.433 0.092 -6.575 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.399 1.845 -6.566 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.143 -0.231 -9.947 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.145 -1.009 -8.361 1.00 0.00 H new ATOM 134 N VAL A 12 -1.666 2.374 -6.774 1.00 0.00 N ATOM 135 CA VAL A 12 -0.858 3.610 -6.858 1.00 0.00 C ATOM 136 C VAL A 12 -1.479 4.696 -7.768 1.00 0.00 C ATOM 137 O VAL A 12 -0.850 5.731 -8.019 1.00 0.00 O ATOM 138 CB VAL A 12 0.604 3.306 -7.324 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.330 2.444 -6.299 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.646 2.633 -8.701 1.00 0.00 C ATOM 0 H VAL A 12 -1.249 1.578 -7.257 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.842 4.011 -5.844 1.00 0.00 H new ATOM 0 HB VAL A 12 1.114 4.266 -7.410 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.345 2.245 -6.644 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.368 2.968 -5.344 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.798 1.501 -6.174 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.682 2.442 -8.981 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.101 1.690 -8.662 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.185 3.288 -9.440 1.00 0.00 H new ATOM 150 N GLN A 13 -2.709 4.463 -8.241 1.00 0.00 N ATOM 151 CA GLN A 13 -3.390 5.413 -9.120 1.00 0.00 C ATOM 152 C GLN A 13 -4.434 6.242 -8.360 1.00 0.00 C ATOM 153 O GLN A 13 -4.687 7.396 -8.719 1.00 0.00 O ATOM 154 CB GLN A 13 -4.052 4.660 -10.286 1.00 0.00 C ATOM 155 CG GLN A 13 -4.242 5.492 -11.555 1.00 0.00 C ATOM 156 CD GLN A 13 -2.967 5.634 -12.369 1.00 0.00 C ATOM 157 OE1 GLN A 13 -2.191 6.568 -12.170 1.00 0.00 O ATOM 158 NE2 GLN A 13 -2.747 4.704 -13.291 1.00 0.00 N ATOM 0 H GLN A 13 -3.250 3.625 -8.028 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.644 6.105 -9.511 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.447 3.786 -10.527 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.025 4.293 -9.959 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -5.012 5.030 -12.173 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.604 6.483 -11.282 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.418 3.947 -13.422 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.907 4.747 -13.868 1.00 0.00 H new ATOM 167 N PHE A 14 -5.035 5.652 -7.313 1.00 0.00 N ATOM 168 CA PHE A 14 -6.074 6.335 -6.518 1.00 0.00 C ATOM 169 C PHE A 14 -6.069 5.915 -5.043 1.00 0.00 C ATOM 170 O PHE A 14 -6.478 6.701 -4.183 1.00 0.00 O ATOM 171 CB PHE A 14 -7.476 6.081 -7.116 1.00 0.00 C ATOM 172 CG PHE A 14 -7.646 4.708 -7.709 1.00 0.00 C ATOM 173 CD1 PHE A 14 -8.042 3.639 -6.923 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.380 4.489 -9.050 1.00 0.00 C ATOM 175 CE1 PHE A 14 -8.167 2.375 -7.465 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.509 3.229 -9.598 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.900 2.171 -8.804 1.00 0.00 C ATOM 0 H PHE A 14 -4.821 4.706 -6.997 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.838 7.398 -6.561 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.224 6.225 -6.337 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.672 6.826 -7.887 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.255 3.795 -5.876 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.068 5.313 -9.674 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.473 1.547 -6.842 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.304 3.072 -10.647 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.997 1.183 -9.230 1.00 0.00 H new ATOM 187 N TYR A 15 -5.611 4.688 -4.749 1.00 0.00 N ATOM 188 CA TYR A 15 -5.595 4.191 -3.370 1.00 0.00 C ATOM 189 C TYR A 15 -4.170 3.789 -2.926 1.00 0.00 C ATOM 190 O TYR A 15 -3.785 2.621 -3.055 1.00 0.00 O ATOM 191 CB TYR A 15 -6.573 3.010 -3.231 1.00 0.00 C ATOM 192 CG TYR A 15 -7.081 2.779 -1.820 1.00 0.00 C ATOM 193 CD1 TYR A 15 -8.103 3.560 -1.289 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.540 1.779 -1.023 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.570 3.349 -0.006 1.00 0.00 C ATOM 196 CE2 TYR A 15 -7.002 1.562 0.262 1.00 0.00 C ATOM 197 CZ TYR A 15 -8.016 2.349 0.765 1.00 0.00 C ATOM 198 OH TYR A 15 -8.478 2.135 2.043 1.00 0.00 O ATOM 0 H TYR A 15 -5.251 4.031 -5.441 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.918 4.997 -2.711 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.426 3.181 -3.888 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.080 2.103 -3.580 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.539 4.344 -1.890 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.745 1.161 -1.413 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.364 3.964 0.391 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.571 0.780 0.869 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.796 2.414 2.689 1.00 0.00 H new ATOM 208 N PRO A 16 -3.349 4.757 -2.412 1.00 0.00 N ATOM 209 CA PRO A 16 -1.978 4.463 -1.952 1.00 0.00 C ATOM 210 C PRO A 16 -1.951 3.784 -0.570 1.00 0.00 C ATOM 211 O PRO A 16 -3.002 3.580 0.042 1.00 0.00 O ATOM 212 CB PRO A 16 -1.323 5.851 -1.906 1.00 0.00 C ATOM 213 CG PRO A 16 -2.437 6.818 -1.672 1.00 0.00 C ATOM 214 CD PRO A 16 -3.680 6.202 -2.266 1.00 0.00 C ATOM 0 HA PRO A 16 -1.463 3.759 -2.606 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.582 5.908 -1.109 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.804 6.070 -2.839 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.569 7.005 -0.606 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.220 7.778 -2.140 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.544 6.347 -1.617 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.925 6.652 -3.228 1.00 0.00 H new ATOM 222 N CYS A 17 -0.745 3.435 -0.096 1.00 0.00 N ATOM 223 CA CYS A 17 -0.575 2.783 1.208 1.00 0.00 C ATOM 224 C CYS A 17 -0.406 3.822 2.322 1.00 0.00 C ATOM 225 O CYS A 17 -0.059 4.975 2.051 1.00 0.00 O ATOM 226 CB CYS A 17 0.635 1.845 1.170 1.00 0.00 C ATOM 227 SG CYS A 17 0.638 0.585 2.486 1.00 0.00 S ATOM 0 H CYS A 17 0.128 3.595 -0.599 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.471 2.201 1.421 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.663 1.345 0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.545 2.440 1.248 1.00 0.00 H new ATOM 232 N CYS A 18 -0.653 3.402 3.575 1.00 0.00 N ATOM 233 CA CYS A 18 -0.539 4.294 4.739 1.00 0.00 C ATOM 234 C CYS A 18 0.928 4.471 5.188 1.00 0.00 C ATOM 235 O CYS A 18 1.528 3.534 5.728 1.00 0.00 O ATOM 236 CB CYS A 18 -1.387 3.760 5.900 1.00 0.00 C ATOM 237 SG CYS A 18 -3.171 3.664 5.540 1.00 0.00 S ATOM 0 H CYS A 18 -0.933 2.449 3.806 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.912 5.274 4.440 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.028 2.767 6.170 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.237 4.400 6.769 1.00 0.00 H new ATOM 242 N PRO A 19 1.538 5.678 4.954 1.00 0.00 N ATOM 243 CA PRO A 19 2.930 5.953 5.353 1.00 0.00 C ATOM 244 C PRO A 19 3.060 6.386 6.826 1.00 0.00 C ATOM 245 O PRO A 19 2.054 6.510 7.532 1.00 0.00 O ATOM 246 CB PRO A 19 3.332 7.087 4.401 1.00 0.00 C ATOM 247 CG PRO A 19 2.070 7.832 4.104 1.00 0.00 C ATOM 248 CD PRO A 19 0.932 6.849 4.258 1.00 0.00 C ATOM 0 HA PRO A 19 3.564 5.069 5.284 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.073 7.740 4.861 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.778 6.692 3.488 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.949 8.673 4.787 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.092 8.242 3.094 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.115 7.276 4.839 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.520 6.565 3.290 1.00 0.00 H new ATOM 256 N GLY A 20 4.304 6.611 7.270 1.00 0.00 N ATOM 257 CA GLY A 20 4.556 7.029 8.644 1.00 0.00 C ATOM 258 C GLY A 20 5.005 5.886 9.537 1.00 0.00 C ATOM 259 O GLY A 20 5.881 6.068 10.387 1.00 0.00 O ATOM 0 H GLY A 20 5.142 6.510 6.698 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.319 7.807 8.647 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.649 7.470 9.056 1.00 0.00 H new ATOM 263 N LEU A 21 4.400 4.708 9.339 1.00 0.00 N ATOM 264 CA LEU A 21 4.726 3.512 10.126 1.00 0.00 C ATOM 265 C LEU A 21 5.847 2.698 9.471 1.00 0.00 C ATOM 266 O LEU A 21 6.695 2.133 10.167 1.00 0.00 O ATOM 267 CB LEU A 21 3.479 2.633 10.301 1.00 0.00 C ATOM 268 CG LEU A 21 2.339 3.250 11.124 1.00 0.00 C ATOM 269 CD1 LEU A 21 0.996 2.708 10.659 1.00 0.00 C ATOM 270 CD2 LEU A 21 2.533 2.973 12.610 1.00 0.00 C ATOM 0 H LEU A 21 3.677 4.557 8.635 1.00 0.00 H new ATOM 0 HA LEU A 21 5.074 3.845 11.104 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.094 2.380 9.313 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.780 1.698 10.774 1.00 0.00 H new ATOM 0 HG LEU A 21 2.354 4.329 10.971 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.198 3.155 11.252 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.848 2.955 9.608 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.978 1.625 10.784 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.714 3.419 13.173 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.547 1.897 12.781 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.478 3.405 12.940 1.00 0.00 H new ATOM 282 N GLY A 22 5.836 2.649 8.133 1.00 0.00 N ATOM 283 CA GLY A 22 6.845 1.908 7.390 1.00 0.00 C ATOM 284 C GLY A 22 6.239 0.828 6.515 1.00 0.00 C ATOM 285 O GLY A 22 6.641 -0.338 6.594 1.00 0.00 O ATOM 0 H GLY A 22 5.139 3.114 7.551 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.415 2.598 6.768 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.547 1.454 8.089 1.00 0.00 H new ATOM 289 N LEU A 23 5.273 1.224 5.681 1.00 0.00 N ATOM 290 CA LEU A 23 4.588 0.295 4.780 1.00 0.00 C ATOM 291 C LEU A 23 4.884 0.631 3.323 1.00 0.00 C ATOM 292 O LEU A 23 5.093 1.798 2.977 1.00 0.00 O ATOM 293 CB LEU A 23 3.070 0.326 5.024 1.00 0.00 C ATOM 294 CG LEU A 23 2.606 -0.046 6.443 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.217 0.512 6.708 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.607 -1.557 6.640 1.00 0.00 C ATOM 0 H LEU A 23 4.947 2.188 5.612 1.00 0.00 H new ATOM 0 HA LEU A 23 4.961 -0.708 4.988 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.706 1.328 4.795 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.595 -0.355 4.318 1.00 0.00 H new ATOM 0 HG LEU A 23 3.307 0.393 7.153 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.902 0.241 7.716 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.237 1.598 6.614 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.515 0.098 5.985 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.275 -1.792 7.651 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.931 -2.018 5.920 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.615 -1.943 6.490 1.00 0.00 H new ATOM 308 N THR A 24 4.897 -0.404 2.476 1.00 0.00 N ATOM 309 CA THR A 24 5.167 -0.240 1.045 1.00 0.00 C ATOM 310 C THR A 24 4.236 -1.119 0.197 1.00 0.00 C ATOM 311 O THR A 24 3.780 -2.172 0.653 1.00 0.00 O ATOM 312 CB THR A 24 6.663 -0.539 0.704 1.00 0.00 C ATOM 313 OG1 THR A 24 6.904 -0.333 -0.695 1.00 0.00 O ATOM 314 CG2 THR A 24 7.084 -1.963 1.086 1.00 0.00 C ATOM 0 H THR A 24 4.723 -1.368 2.759 1.00 0.00 H new ATOM 0 HA THR A 24 4.969 0.803 0.799 1.00 0.00 H new ATOM 0 HB THR A 24 7.262 0.153 1.296 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.844 -0.522 -0.896 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.132 -2.115 0.827 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.951 -2.106 2.158 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.469 -2.682 0.545 1.00 0.00 H new ATOM 322 N CYS A 25 3.968 -0.665 -1.034 1.00 0.00 N ATOM 323 CA CYS A 25 3.109 -1.389 -1.969 1.00 0.00 C ATOM 324 C CYS A 25 3.952 -2.226 -2.934 1.00 0.00 C ATOM 325 O CYS A 25 4.805 -1.689 -3.649 1.00 0.00 O ATOM 326 CB CYS A 25 2.237 -0.402 -2.752 1.00 0.00 C ATOM 327 SG CYS A 25 0.866 0.320 -1.790 1.00 0.00 S ATOM 0 H CYS A 25 4.340 0.210 -1.405 1.00 0.00 H new ATOM 0 HA CYS A 25 2.464 -2.060 -1.401 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.868 0.405 -3.124 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.825 -0.912 -3.623 1.00 0.00 H new ATOM 332 N ILE A 26 3.710 -3.542 -2.938 1.00 0.00 N ATOM 333 CA ILE A 26 4.447 -4.466 -3.809 1.00 0.00 C ATOM 334 C ILE A 26 3.463 -5.336 -4.624 1.00 0.00 C ATOM 335 O ILE A 26 2.623 -6.020 -4.033 1.00 0.00 O ATOM 336 CB ILE A 26 5.423 -5.374 -2.990 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.376 -4.512 -2.141 1.00 0.00 C ATOM 338 CG2 ILE A 26 6.237 -6.290 -3.913 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.761 -5.138 -0.813 1.00 0.00 C ATOM 0 H ILE A 26 3.010 -3.991 -2.348 1.00 0.00 H new ATOM 0 HA ILE A 26 5.046 -3.868 -4.495 1.00 0.00 H new ATOM 0 HB ILE A 26 4.819 -5.998 -2.331 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.282 -4.318 -2.715 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.905 -3.547 -1.953 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.906 -6.908 -3.314 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.560 -6.930 -4.479 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.824 -5.683 -4.602 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.433 -4.468 -0.276 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.864 -5.306 -0.217 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.262 -6.089 -0.991 1.00 0.00 H new ATOM 351 N PRO A 27 3.556 -5.330 -5.995 1.00 0.00 N ATOM 352 CA PRO A 27 4.542 -4.543 -6.769 1.00 0.00 C ATOM 353 C PRO A 27 4.182 -3.055 -6.841 1.00 0.00 C ATOM 354 O PRO A 27 5.059 -2.194 -6.717 1.00 0.00 O ATOM 355 CB PRO A 27 4.499 -5.167 -8.177 1.00 0.00 C ATOM 356 CG PRO A 27 3.546 -6.318 -8.108 1.00 0.00 C ATOM 357 CD PRO A 27 2.682 -6.098 -6.899 1.00 0.00 C ATOM 0 HA PRO A 27 5.527 -4.579 -6.304 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.169 -4.435 -8.915 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.490 -5.503 -8.482 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.939 -6.371 -9.012 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.086 -7.262 -8.030 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.775 -5.546 -7.147 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.369 -7.041 -6.451 1.00 0.00 H new ATOM 365 N GLY A 28 2.886 -2.770 -7.041 1.00 0.00 N ATOM 366 CA GLY A 28 2.410 -1.397 -7.125 1.00 0.00 C ATOM 367 C GLY A 28 2.414 -0.851 -8.544 1.00 0.00 C ATOM 368 O GLY A 28 2.634 0.346 -8.744 1.00 0.00 O ATOM 0 H GLY A 28 2.157 -3.476 -7.146 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.398 -1.344 -6.725 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.035 -0.763 -6.496 1.00 0.00 H new ATOM 372 N ASN A 29 2.184 -1.733 -9.529 1.00 0.00 N ATOM 373 CA ASN A 29 2.155 -1.334 -10.941 1.00 0.00 C ATOM 374 C ASN A 29 1.056 -2.093 -11.722 1.00 0.00 C ATOM 375 O ASN A 29 1.348 -3.097 -12.384 1.00 0.00 O ATOM 376 CB ASN A 29 3.541 -1.514 -11.608 1.00 0.00 C ATOM 377 CG ASN A 29 4.201 -2.856 -11.312 1.00 0.00 C ATOM 378 OD1 ASN A 29 4.905 -3.006 -10.314 1.00 0.00 O ATOM 379 ND2 ASN A 29 3.981 -3.832 -12.186 1.00 0.00 N ATOM 0 H ASN A 29 2.016 -2.727 -9.372 1.00 0.00 H new ATOM 0 HA ASN A 29 1.908 -0.273 -10.973 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.431 -1.405 -12.687 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.201 -0.714 -11.273 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.403 -4.750 -12.043 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.390 -3.664 -13.000 1.00 0.00 H new ATOM 386 N PRO A 30 -0.238 -1.648 -11.643 1.00 0.00 N ATOM 387 CA PRO A 30 -0.678 -0.480 -10.849 1.00 0.00 C ATOM 388 C PRO A 30 -1.037 -0.828 -9.393 1.00 0.00 C ATOM 389 O PRO A 30 -0.962 0.029 -8.505 1.00 0.00 O ATOM 390 CB PRO A 30 -1.921 -0.017 -11.612 1.00 0.00 C ATOM 391 CG PRO A 30 -2.501 -1.249 -12.238 1.00 0.00 C ATOM 392 CD PRO A 30 -1.377 -2.255 -12.377 1.00 0.00 C ATOM 0 HA PRO A 30 0.108 0.269 -10.755 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.638 0.455 -10.940 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.661 0.721 -12.371 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.304 -1.652 -11.621 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.933 -1.018 -13.212 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.654 -3.220 -11.952 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.127 -2.428 -13.424 1.00 0.00 H new ATOM 400 N ASP A 31 -1.432 -2.090 -9.174 1.00 0.00 N ATOM 401 CA ASP A 31 -1.827 -2.574 -7.850 1.00 0.00 C ATOM 402 C ASP A 31 -0.652 -3.218 -7.111 1.00 0.00 C ATOM 403 O ASP A 31 0.319 -3.668 -7.730 1.00 0.00 O ATOM 404 CB ASP A 31 -2.979 -3.578 -7.985 1.00 0.00 C ATOM 405 CG ASP A 31 -3.889 -3.593 -6.769 1.00 0.00 C ATOM 406 OD1 ASP A 31 -4.864 -2.813 -6.748 1.00 0.00 O ATOM 407 OD2 ASP A 31 -3.626 -4.386 -5.841 1.00 0.00 O ATOM 0 H ASP A 31 -1.486 -2.798 -9.907 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.157 -1.717 -7.263 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.566 -3.334 -8.870 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.569 -4.576 -8.139 1.00 0.00 H new ATOM 412 N GLY A 32 -0.760 -3.244 -5.779 1.00 0.00 N ATOM 413 CA GLY A 32 0.270 -3.831 -4.938 1.00 0.00 C ATOM 414 C GLY A 32 -0.262 -4.258 -3.585 1.00 0.00 C ATOM 415 O GLY A 32 -1.473 -4.231 -3.351 1.00 0.00 O ATOM 0 H GLY A 32 -1.555 -2.863 -5.266 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.700 -4.695 -5.445 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.075 -3.110 -4.798 1.00 0.00 H new ATOM 419 N THR A 33 0.650 -4.662 -2.700 1.00 0.00 N ATOM 420 CA THR A 33 0.293 -5.096 -1.351 1.00 0.00 C ATOM 421 C THR A 33 1.086 -4.296 -0.320 1.00 0.00 C ATOM 422 O THR A 33 2.248 -3.953 -0.558 1.00 0.00 O ATOM 423 CB THR A 33 0.555 -6.609 -1.144 1.00 0.00 C ATOM 424 OG1 THR A 33 0.407 -7.314 -2.385 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.406 -7.202 -0.118 1.00 0.00 C ATOM 0 H THR A 33 1.650 -4.697 -2.897 1.00 0.00 H new ATOM 0 HA THR A 33 -0.774 -4.918 -1.220 1.00 0.00 H new ATOM 0 HB THR A 33 1.575 -6.718 -0.775 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.149 -7.084 -2.982 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.197 -8.265 0.005 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.277 -6.694 0.838 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.432 -7.072 -0.463 1.00 0.00 H new ATOM 433 N CYS A 34 0.452 -4.008 0.821 1.00 0.00 N ATOM 434 CA CYS A 34 1.094 -3.241 1.891 1.00 0.00 C ATOM 435 C CYS A 34 1.839 -4.147 2.872 1.00 0.00 C ATOM 436 O CYS A 34 1.230 -4.961 3.580 1.00 0.00 O ATOM 437 CB CYS A 34 0.063 -2.390 2.635 1.00 0.00 C ATOM 438 SG CYS A 34 -0.491 -0.918 1.716 1.00 0.00 S ATOM 0 H CYS A 34 -0.505 -4.295 1.027 1.00 0.00 H new ATOM 0 HA CYS A 34 1.828 -2.584 1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.804 -3.009 2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.489 -2.072 3.586 1.00 0.00 H new ATOM 443 N TYR A 35 3.167 -3.995 2.888 1.00 0.00 N ATOM 444 CA TYR A 35 4.043 -4.764 3.772 1.00 0.00 C ATOM 445 C TYR A 35 4.911 -3.825 4.612 1.00 0.00 C ATOM 446 O TYR A 35 5.131 -2.670 4.234 1.00 0.00 O ATOM 447 CB TYR A 35 4.934 -5.715 2.959 1.00 0.00 C ATOM 448 CG TYR A 35 4.250 -6.997 2.523 1.00 0.00 C ATOM 449 CD1 TYR A 35 4.005 -8.024 3.431 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.859 -7.187 1.202 1.00 0.00 C ATOM 451 CE1 TYR A 35 3.391 -9.197 3.036 1.00 0.00 C ATOM 452 CE2 TYR A 35 3.243 -8.358 0.801 1.00 0.00 C ATOM 453 CZ TYR A 35 3.012 -9.359 1.721 1.00 0.00 C ATOM 454 OH TYR A 35 2.400 -10.525 1.324 1.00 0.00 O ATOM 0 H TYR A 35 3.663 -3.335 2.288 1.00 0.00 H new ATOM 0 HA TYR A 35 3.417 -5.357 4.439 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.292 -5.190 2.074 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.811 -5.970 3.555 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.300 -7.901 4.463 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.040 -6.407 0.477 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.209 -9.983 3.754 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.944 -8.488 -0.229 1.00 0.00 H new ATOM 0 HH TYR A 35 2.196 -10.478 0.367 1.00 0.00 H new ATOM 464 N TYR A 36 5.402 -4.333 5.750 1.00 0.00 N ATOM 465 CA TYR A 36 6.245 -3.550 6.656 1.00 0.00 C ATOM 466 C TYR A 36 7.728 -3.756 6.339 1.00 0.00 C ATOM 467 O TYR A 36 8.182 -4.891 6.167 1.00 0.00 O ATOM 468 CB TYR A 36 5.952 -3.937 8.112 1.00 0.00 C ATOM 469 CG TYR A 36 6.374 -2.896 9.131 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.543 -1.828 9.450 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.603 -2.985 9.773 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.927 -0.879 10.379 1.00 0.00 C ATOM 473 CE2 TYR A 36 7.993 -2.041 10.703 1.00 0.00 C ATOM 474 CZ TYR A 36 7.152 -0.990 11.002 1.00 0.00 C ATOM 475 OH TYR A 36 7.536 -0.047 11.928 1.00 0.00 O ATOM 0 H TYR A 36 5.227 -5.288 6.064 1.00 0.00 H new ATOM 0 HA TYR A 36 6.013 -2.494 6.515 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.883 -4.121 8.219 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.460 -4.875 8.336 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.582 -1.738 8.964 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.265 -3.806 9.541 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.271 -0.055 10.616 1.00 0.00 H new ATOM 0 HE2 TYR A 36 8.952 -2.126 11.193 1.00 0.00 H new ATOM 0 HH TYR A 36 7.341 0.849 11.582 1.00 0.00 H new ATOM 485 N LEU A 37 8.466 -2.643 6.267 1.00 0.00 N ATOM 486 CA LEU A 37 9.900 -2.671 5.976 1.00 0.00 C ATOM 487 C LEU A 37 10.719 -2.560 7.262 1.00 0.00 C ATOM 488 O LEU A 37 10.580 -1.539 7.971 1.00 0.00 O ATOM 489 CB LEU A 37 10.275 -1.539 5.006 1.00 0.00 C ATOM 490 CG LEU A 37 9.810 -1.725 3.556 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.642 -0.373 2.881 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.797 -2.585 2.773 1.00 0.00 C ATOM 493 OXT LEU A 37 11.494 -3.496 7.550 1.00 0.00 O ATOM 0 H LEU A 37 8.089 -1.706 6.408 1.00 0.00 H new ATOM 0 HA LEU A 37 10.131 -3.626 5.504 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.857 -0.607 5.386 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.359 -1.427 5.009 1.00 0.00 H new ATOM 0 HG LEU A 37 8.848 -2.237 3.570 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.312 -0.518 1.852 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.899 0.214 3.421 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.595 0.156 2.885 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.445 -2.702 1.748 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.775 -2.103 2.768 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.878 -3.565 3.243 1.00 0.00 H new