USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 313 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 1 LEU N :NH3+ -117:sc=-0.00976 (180deg=-1.33!) USER MOD Single : A 8 ASN : amide:sc= -0.0107 K(o=-0.011,f=-0.8) USER MOD Single : A 12 SER OG : rot -78:sc= 0.384 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0882 K(o=-0.088,f=-1.5) USER MOD Single : A 21 THR OG1 : rot 27:sc= -0.31 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -70:sc= 1.25 USER MOD Single : A 31 SER OG : rot -80:sc= 1.17 USER MOD Single : A 32 SER OG : rot 180:sc=-0.00153 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.261 -2.173 -14.576 1.00 0.00 N ATOM 2 CA LEU A 1 2.905 -0.796 -14.134 1.00 0.00 C ATOM 3 C LEU A 1 3.150 -0.662 -12.631 1.00 0.00 C ATOM 4 O LEU A 1 3.292 -1.645 -11.927 1.00 0.00 O ATOM 5 CB LEU A 1 1.429 -0.529 -14.436 1.00 0.00 C ATOM 6 CG LEU A 1 1.301 0.146 -15.803 1.00 0.00 C ATOM 7 CD1 LEU A 1 1.249 -0.922 -16.897 1.00 0.00 C ATOM 8 CD2 LEU A 1 0.016 0.977 -15.841 1.00 0.00 C ATOM 0 H1 LEU A 1 4.049 -2.127 -15.253 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.545 -2.740 -13.752 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.438 -2.615 -15.032 1.00 0.00 H new ATOM 0 HA LEU A 1 3.522 -0.073 -14.668 1.00 0.00 H new ATOM 0 HB2 LEU A 1 0.870 -1.465 -14.427 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.998 0.107 -13.663 1.00 0.00 H new ATOM 0 HG LEU A 1 2.161 0.795 -15.970 1.00 0.00 H new ATOM 0 HD11 LEU A 1 1.158 -0.441 -17.871 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.163 -1.516 -16.870 1.00 0.00 H new ATOM 0 HD13 LEU A 1 0.389 -1.571 -16.731 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -0.077 1.459 -16.814 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -0.843 0.327 -15.674 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.052 1.738 -15.061 1.00 0.00 H new ATOM 22 N LEU A 2 3.203 0.549 -12.135 1.00 0.00 N ATOM 23 CA LEU A 2 3.440 0.758 -10.676 1.00 0.00 C ATOM 24 C LEU A 2 2.113 0.646 -9.922 1.00 0.00 C ATOM 25 O LEU A 2 1.333 1.579 -9.881 1.00 0.00 O ATOM 26 CB LEU A 2 4.040 2.154 -10.452 1.00 0.00 C ATOM 27 CG LEU A 2 4.977 2.150 -9.234 1.00 0.00 C ATOM 28 CD1 LEU A 2 4.211 1.717 -7.980 1.00 0.00 C ATOM 29 CD2 LEU A 2 6.142 1.186 -9.481 1.00 0.00 C ATOM 0 H LEU A 2 3.092 1.404 -12.681 1.00 0.00 H new ATOM 0 HA LEU A 2 4.132 0.001 -10.307 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.590 2.466 -11.340 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.241 2.879 -10.301 1.00 0.00 H new ATOM 0 HG LEU A 2 5.364 3.158 -9.084 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.885 1.718 -7.123 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.391 2.411 -7.797 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.811 0.713 -8.126 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.804 1.186 -8.615 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.754 0.180 -9.641 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.698 1.505 -10.363 1.00 0.00 H new ATOM 41 N ALA A 3 1.856 -0.490 -9.326 1.00 0.00 N ATOM 42 CA ALA A 3 0.581 -0.675 -8.571 1.00 0.00 C ATOM 43 C ALA A 3 0.636 -1.993 -7.795 1.00 0.00 C ATOM 44 O ALA A 3 -0.350 -2.697 -7.683 1.00 0.00 O ATOM 45 CB ALA A 3 -0.593 -0.705 -9.550 1.00 0.00 C ATOM 0 H ALA A 3 2.476 -1.300 -9.330 1.00 0.00 H new ATOM 0 HA ALA A 3 0.448 0.152 -7.873 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.523 -0.840 -8.998 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.631 0.235 -10.101 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.463 -1.531 -10.249 1.00 0.00 H new ATOM 51 N CYS A 4 1.781 -2.326 -7.258 1.00 0.00 N ATOM 52 CA CYS A 4 1.916 -3.594 -6.484 1.00 0.00 C ATOM 53 C CYS A 4 3.342 -3.688 -5.935 1.00 0.00 C ATOM 54 O CYS A 4 4.257 -4.100 -6.622 1.00 0.00 O ATOM 55 CB CYS A 4 1.629 -4.792 -7.402 1.00 0.00 C ATOM 56 SG CYS A 4 1.751 -6.349 -6.474 1.00 0.00 S ATOM 0 H CYS A 4 2.633 -1.770 -7.323 1.00 0.00 H new ATOM 0 HA CYS A 4 1.204 -3.604 -5.659 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.633 -4.696 -7.834 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.336 -4.800 -8.231 1.00 0.00 H new ATOM 61 N LEU A 5 3.527 -3.305 -4.700 1.00 0.00 N ATOM 62 CA LEU A 5 4.887 -3.366 -4.087 1.00 0.00 C ATOM 63 C LEU A 5 5.310 -4.826 -3.946 1.00 0.00 C ATOM 64 O LEU A 5 6.469 -5.165 -4.097 1.00 0.00 O ATOM 65 CB LEU A 5 4.858 -2.713 -2.703 1.00 0.00 C ATOM 66 CG LEU A 5 4.299 -1.295 -2.814 1.00 0.00 C ATOM 67 CD1 LEU A 5 4.143 -0.696 -1.416 1.00 0.00 C ATOM 68 CD2 LEU A 5 5.260 -0.429 -3.633 1.00 0.00 C ATOM 0 H LEU A 5 2.793 -2.951 -4.087 1.00 0.00 H new ATOM 0 HA LEU A 5 5.595 -2.835 -4.723 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.244 -3.304 -2.024 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.863 -2.686 -2.282 1.00 0.00 H new ATOM 0 HG LEU A 5 3.327 -1.327 -3.307 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.744 0.315 -1.496 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.459 -1.311 -0.831 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.115 -0.665 -0.923 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.861 0.582 -3.712 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.232 -0.398 -3.140 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.372 -0.854 -4.631 1.00 0.00 H new ATOM 80 N PHE A 6 4.373 -5.688 -3.657 1.00 0.00 N ATOM 81 CA PHE A 6 4.702 -7.135 -3.501 1.00 0.00 C ATOM 82 C PHE A 6 3.503 -7.982 -3.929 1.00 0.00 C ATOM 83 O PHE A 6 3.499 -8.574 -4.992 1.00 0.00 O ATOM 84 CB PHE A 6 5.039 -7.425 -2.036 1.00 0.00 C ATOM 85 CG PHE A 6 6.399 -6.856 -1.709 1.00 0.00 C ATOM 86 CD1 PHE A 6 7.539 -7.355 -2.351 1.00 0.00 C ATOM 87 CD2 PHE A 6 6.520 -5.828 -0.766 1.00 0.00 C ATOM 88 CE1 PHE A 6 8.800 -6.828 -2.048 1.00 0.00 C ATOM 89 CE2 PHE A 6 7.781 -5.300 -0.464 1.00 0.00 C ATOM 90 CZ PHE A 6 8.920 -5.800 -1.105 1.00 0.00 C ATOM 0 H PHE A 6 3.390 -5.452 -3.522 1.00 0.00 H new ATOM 0 HA PHE A 6 5.559 -7.383 -4.127 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.283 -6.986 -1.384 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.030 -8.500 -1.856 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.445 -8.146 -3.080 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.641 -5.442 -0.272 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.680 -7.214 -2.541 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.875 -4.507 0.263 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.893 -5.393 -0.872 1.00 0.00 H new ATOM 100 N GLY A 7 2.490 -8.044 -3.106 1.00 0.00 N ATOM 101 CA GLY A 7 1.284 -8.852 -3.450 1.00 0.00 C ATOM 102 C GLY A 7 1.530 -10.317 -3.090 1.00 0.00 C ATOM 103 O GLY A 7 1.067 -11.216 -3.768 1.00 0.00 O ATOM 0 H GLY A 7 2.446 -7.567 -2.205 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.415 -8.475 -2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.063 -8.760 -4.513 1.00 0.00 H new ATOM 107 N ASN A 8 2.256 -10.565 -2.028 1.00 0.00 N ATOM 108 CA ASN A 8 2.533 -11.972 -1.617 1.00 0.00 C ATOM 109 C ASN A 8 1.515 -12.419 -0.559 1.00 0.00 C ATOM 110 O ASN A 8 1.757 -13.350 0.186 1.00 0.00 O ATOM 111 CB ASN A 8 3.948 -12.069 -1.044 1.00 0.00 C ATOM 112 CG ASN A 8 4.534 -13.445 -1.362 1.00 0.00 C ATOM 113 OD1 ASN A 8 3.810 -14.415 -1.477 1.00 0.00 O ATOM 114 ND2 ASN A 8 5.823 -13.574 -1.511 1.00 0.00 N ATOM 0 H ASN A 8 2.669 -9.851 -1.428 1.00 0.00 H new ATOM 0 HA ASN A 8 2.449 -12.622 -2.488 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.578 -11.287 -1.468 1.00 0.00 H new ATOM 0 HB3 ASN A 8 3.927 -11.911 0.034 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.223 -14.488 -1.724 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.431 -12.761 -1.415 1.00 0.00 H new ATOM 121 N GLY A 9 0.375 -11.773 -0.497 1.00 0.00 N ATOM 122 CA GLY A 9 -0.666 -12.164 0.496 1.00 0.00 C ATOM 123 C GLY A 9 -0.249 -11.778 1.923 1.00 0.00 C ATOM 124 O GLY A 9 -0.922 -12.131 2.872 1.00 0.00 O ATOM 0 H GLY A 9 0.123 -10.987 -1.097 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.610 -11.679 0.247 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.837 -13.239 0.443 1.00 0.00 H new ATOM 128 N ARG A 10 0.839 -11.057 2.091 1.00 0.00 N ATOM 129 CA ARG A 10 1.272 -10.660 3.467 1.00 0.00 C ATOM 130 C ARG A 10 1.544 -9.155 3.498 1.00 0.00 C ATOM 131 O ARG A 10 2.191 -8.614 2.622 1.00 0.00 O ATOM 132 CB ARG A 10 2.550 -11.410 3.842 1.00 0.00 C ATOM 133 CG ARG A 10 3.590 -11.199 2.747 1.00 0.00 C ATOM 134 CD ARG A 10 4.824 -12.056 3.034 1.00 0.00 C ATOM 135 NE ARG A 10 6.041 -11.369 2.500 1.00 0.00 N ATOM 136 CZ ARG A 10 6.514 -10.273 3.061 1.00 0.00 C ATOM 137 NH1 ARG A 10 5.939 -9.735 4.113 1.00 0.00 N ATOM 138 NH2 ARG A 10 7.579 -9.710 2.560 1.00 0.00 N ATOM 0 H ARG A 10 1.441 -10.729 1.336 1.00 0.00 H new ATOM 0 HA ARG A 10 0.484 -10.908 4.178 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.931 -11.050 4.797 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.341 -12.473 3.963 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.169 -11.464 1.777 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.870 -10.147 2.696 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.926 -12.219 4.107 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.715 -13.037 2.572 1.00 0.00 H new ATOM 0 HE ARG A 10 6.515 -11.757 1.684 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.106 -10.166 4.515 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.325 -8.887 4.528 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.035 -10.118 1.744 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.955 -8.862 2.984 1.00 0.00 H new ATOM 152 N CYS A 11 1.045 -8.479 4.498 1.00 0.00 N ATOM 153 CA CYS A 11 1.262 -7.001 4.593 1.00 0.00 C ATOM 154 C CYS A 11 1.256 -6.540 6.048 1.00 0.00 C ATOM 155 O CYS A 11 0.841 -7.251 6.942 1.00 0.00 O ATOM 156 CB CYS A 11 0.143 -6.255 3.858 1.00 0.00 C ATOM 157 SG CYS A 11 -1.478 -6.900 4.368 1.00 0.00 S ATOM 0 H CYS A 11 0.495 -8.885 5.256 1.00 0.00 H new ATOM 0 HA CYS A 11 2.230 -6.782 4.141 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.203 -5.188 4.075 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.266 -6.369 2.781 1.00 0.00 H new ATOM 162 N SER A 12 1.679 -5.325 6.269 1.00 0.00 N ATOM 163 CA SER A 12 1.674 -4.752 7.644 1.00 0.00 C ATOM 164 C SER A 12 0.535 -3.730 7.738 1.00 0.00 C ATOM 165 O SER A 12 -0.047 -3.519 8.784 1.00 0.00 O ATOM 166 CB SER A 12 3.011 -4.063 7.923 1.00 0.00 C ATOM 167 OG SER A 12 3.349 -3.228 6.824 1.00 0.00 O ATOM 0 H SER A 12 2.032 -4.698 5.546 1.00 0.00 H new ATOM 0 HA SER A 12 1.529 -5.544 8.379 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.945 -3.472 8.836 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.791 -4.808 8.081 1.00 0.00 H new ATOM 0 HG SER A 12 3.696 -3.777 6.090 1.00 0.00 H new ATOM 173 N SER A 13 0.213 -3.111 6.633 1.00 0.00 N ATOM 174 CA SER A 13 -0.889 -2.111 6.598 1.00 0.00 C ATOM 175 C SER A 13 -1.586 -2.210 5.238 1.00 0.00 C ATOM 176 O SER A 13 -1.242 -3.046 4.422 1.00 0.00 O ATOM 177 CB SER A 13 -0.315 -0.706 6.782 1.00 0.00 C ATOM 178 OG SER A 13 0.691 -0.479 5.804 1.00 0.00 O ATOM 0 H SER A 13 0.678 -3.261 5.737 1.00 0.00 H new ATOM 0 HA SER A 13 -1.601 -2.308 7.400 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.106 0.038 6.687 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.104 -0.600 7.783 1.00 0.00 H new ATOM 0 HG SER A 13 1.060 0.422 5.918 1.00 0.00 H new ATOM 184 N ASN A 14 -2.558 -1.373 4.984 1.00 0.00 N ATOM 185 CA ASN A 14 -3.275 -1.427 3.674 1.00 0.00 C ATOM 186 C ASN A 14 -2.327 -1.020 2.541 1.00 0.00 C ATOM 187 O ASN A 14 -2.373 -1.569 1.454 1.00 0.00 O ATOM 188 CB ASN A 14 -4.471 -0.473 3.706 1.00 0.00 C ATOM 189 CG ASN A 14 -5.705 -1.221 4.212 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.631 -1.964 5.171 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.848 -1.056 3.603 1.00 0.00 N ATOM 0 H ASN A 14 -2.887 -0.653 5.628 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.624 -2.445 3.500 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.256 0.376 4.355 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.658 -0.073 2.709 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.677 -1.550 3.932 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.912 -0.433 2.798 1.00 0.00 H new ATOM 198 N ARG A 15 -1.473 -0.058 2.784 1.00 0.00 N ATOM 199 CA ARG A 15 -0.525 0.398 1.721 1.00 0.00 C ATOM 200 C ARG A 15 0.510 -0.688 1.400 1.00 0.00 C ATOM 201 O ARG A 15 1.251 -0.570 0.441 1.00 0.00 O ATOM 202 CB ARG A 15 0.197 1.662 2.194 1.00 0.00 C ATOM 203 CG ARG A 15 -0.766 2.850 2.140 1.00 0.00 C ATOM 204 CD ARG A 15 -0.313 3.920 3.136 1.00 0.00 C ATOM 205 NE ARG A 15 0.588 4.894 2.445 1.00 0.00 N ATOM 206 CZ ARG A 15 1.137 5.902 3.095 1.00 0.00 C ATOM 207 NH1 ARG A 15 0.920 6.096 4.376 1.00 0.00 N ATOM 208 NH2 ARG A 15 1.916 6.727 2.449 1.00 0.00 N ATOM 0 H ARG A 15 -1.391 0.433 3.675 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.097 0.607 0.817 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.565 1.524 3.211 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.065 1.855 1.564 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.793 3.264 1.132 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.778 2.522 2.377 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.179 4.438 3.548 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.209 3.456 3.973 1.00 0.00 H new ATOM 0 HE ARG A 15 0.782 4.776 1.451 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.314 5.459 4.893 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.358 6.884 4.854 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.093 6.588 1.454 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.347 7.511 2.939 1.00 0.00 H new ATOM 222 N ASP A 16 0.573 -1.741 2.180 1.00 0.00 N ATOM 223 CA ASP A 16 1.565 -2.821 1.899 1.00 0.00 C ATOM 224 C ASP A 16 0.968 -3.859 0.937 1.00 0.00 C ATOM 225 O ASP A 16 1.510 -4.938 0.782 1.00 0.00 O ATOM 226 CB ASP A 16 1.945 -3.507 3.210 1.00 0.00 C ATOM 227 CG ASP A 16 3.150 -2.795 3.829 1.00 0.00 C ATOM 228 OD1 ASP A 16 3.101 -1.581 3.944 1.00 0.00 O ATOM 229 OD2 ASP A 16 4.100 -3.475 4.178 1.00 0.00 O ATOM 0 H ASP A 16 -0.019 -1.897 2.996 1.00 0.00 H new ATOM 0 HA ASP A 16 2.449 -2.380 1.438 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.102 -3.486 3.901 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.182 -4.555 3.029 1.00 0.00 H new ATOM 234 N CYS A 17 -0.139 -3.556 0.289 1.00 0.00 N ATOM 235 CA CYS A 17 -0.746 -4.545 -0.653 1.00 0.00 C ATOM 236 C CYS A 17 -0.690 -4.008 -2.087 1.00 0.00 C ATOM 237 O CYS A 17 -0.056 -3.005 -2.356 1.00 0.00 O ATOM 238 CB CYS A 17 -2.198 -4.805 -0.255 1.00 0.00 C ATOM 239 SG CYS A 17 -2.239 -5.573 1.380 1.00 0.00 S ATOM 0 H CYS A 17 -0.641 -2.672 0.374 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.184 -5.477 -0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.758 -3.870 -0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.677 -5.455 -0.987 1.00 0.00 H new ATOM 244 N CYS A 18 -1.341 -4.677 -3.011 1.00 0.00 N ATOM 245 CA CYS A 18 -1.317 -4.214 -4.433 1.00 0.00 C ATOM 246 C CYS A 18 -2.713 -3.741 -4.852 1.00 0.00 C ATOM 247 O CYS A 18 -3.649 -3.771 -4.075 1.00 0.00 O ATOM 248 CB CYS A 18 -0.880 -5.369 -5.339 1.00 0.00 C ATOM 249 SG CYS A 18 0.710 -6.022 -4.773 1.00 0.00 S ATOM 0 H CYS A 18 -1.886 -5.522 -2.840 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.614 -3.387 -4.527 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.633 -6.157 -5.327 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.796 -5.024 -6.369 1.00 0.00 H new ATOM 254 N GLU A 19 -2.852 -3.302 -6.078 1.00 0.00 N ATOM 255 CA GLU A 19 -4.177 -2.816 -6.568 1.00 0.00 C ATOM 256 C GLU A 19 -5.205 -3.948 -6.501 1.00 0.00 C ATOM 257 O GLU A 19 -6.309 -3.765 -6.024 1.00 0.00 O ATOM 258 CB GLU A 19 -4.041 -2.337 -8.014 1.00 0.00 C ATOM 259 CG GLU A 19 -5.158 -1.339 -8.328 1.00 0.00 C ATOM 260 CD GLU A 19 -4.784 0.038 -7.774 1.00 0.00 C ATOM 261 OE1 GLU A 19 -4.037 0.738 -8.437 1.00 0.00 O ATOM 262 OE2 GLU A 19 -5.251 0.367 -6.697 1.00 0.00 O ATOM 0 H GLU A 19 -2.099 -3.259 -6.765 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.511 -1.991 -5.938 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.068 -1.869 -8.163 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.095 -3.186 -8.696 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.314 -1.279 -9.405 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.096 -1.677 -7.888 1.00 0.00 H new ATOM 269 N LEU A 20 -4.852 -5.119 -6.976 1.00 0.00 N ATOM 270 CA LEU A 20 -5.807 -6.274 -6.943 1.00 0.00 C ATOM 271 C LEU A 20 -6.280 -6.516 -5.504 1.00 0.00 C ATOM 272 O LEU A 20 -7.371 -7.001 -5.272 1.00 0.00 O ATOM 273 CB LEU A 20 -5.103 -7.529 -7.467 1.00 0.00 C ATOM 274 CG LEU A 20 -6.092 -8.374 -8.271 1.00 0.00 C ATOM 275 CD1 LEU A 20 -6.253 -7.779 -9.672 1.00 0.00 C ATOM 276 CD2 LEU A 20 -5.563 -9.806 -8.386 1.00 0.00 C ATOM 0 H LEU A 20 -3.941 -5.326 -7.386 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.669 -6.048 -7.571 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.256 -7.248 -8.093 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.706 -8.110 -6.635 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.058 -8.380 -7.765 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.958 -8.382 -10.244 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.628 -6.759 -9.593 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.287 -7.772 -10.178 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.267 -10.409 -8.959 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.597 -9.798 -8.892 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.447 -10.232 -7.389 1.00 0.00 H new ATOM 288 N THR A 21 -5.464 -6.169 -4.543 1.00 0.00 N ATOM 289 CA THR A 21 -5.846 -6.358 -3.115 1.00 0.00 C ATOM 290 C THR A 21 -5.624 -5.035 -2.374 1.00 0.00 C ATOM 291 O THR A 21 -4.567 -4.817 -1.821 1.00 0.00 O ATOM 292 CB THR A 21 -4.962 -7.443 -2.494 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.598 -7.044 -2.587 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.168 -8.762 -3.242 1.00 0.00 C ATOM 0 H THR A 21 -4.541 -5.759 -4.689 1.00 0.00 H new ATOM 0 HA THR A 21 -6.891 -6.659 -3.041 1.00 0.00 H new ATOM 0 HB THR A 21 -5.230 -7.581 -1.447 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.544 -6.066 -2.607 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.538 -9.534 -2.799 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.214 -9.062 -3.170 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.899 -8.632 -4.290 1.00 0.00 H new ATOM 302 N PRO A 22 -6.616 -4.173 -2.386 1.00 0.00 N ATOM 303 CA PRO A 22 -6.541 -2.840 -1.717 1.00 0.00 C ATOM 304 C PRO A 22 -6.808 -2.940 -0.212 1.00 0.00 C ATOM 305 O PRO A 22 -6.924 -1.927 0.456 1.00 0.00 O ATOM 306 CB PRO A 22 -7.625 -2.030 -2.412 1.00 0.00 C ATOM 307 CG PRO A 22 -8.635 -3.016 -2.968 1.00 0.00 C ATOM 308 CD PRO A 22 -7.950 -4.380 -3.056 1.00 0.00 C ATOM 0 HA PRO A 22 -5.551 -2.391 -1.799 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.102 -1.345 -1.711 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.199 -1.423 -3.211 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.513 -3.069 -2.324 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -8.980 -2.697 -3.951 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.533 -5.151 -2.551 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.830 -4.698 -4.092 1.00 0.00 H new ATOM 316 N VAL A 23 -6.908 -4.133 0.339 1.00 0.00 N ATOM 317 CA VAL A 23 -7.165 -4.239 1.809 1.00 0.00 C ATOM 318 C VAL A 23 -6.096 -5.109 2.485 1.00 0.00 C ATOM 319 O VAL A 23 -5.629 -6.089 1.936 1.00 0.00 O ATOM 320 CB VAL A 23 -8.567 -4.816 2.047 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.676 -6.231 1.483 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.866 -4.838 3.551 1.00 0.00 C ATOM 0 H VAL A 23 -6.824 -5.020 -0.158 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.113 -3.244 2.251 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.292 -4.183 1.536 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.679 -6.619 1.664 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.483 -6.211 0.410 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.945 -6.875 1.972 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.862 -5.248 3.718 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.128 -5.459 4.060 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.821 -3.823 3.946 1.00 0.00 H new ATOM 332 N CYS A 24 -5.716 -4.744 3.683 1.00 0.00 N ATOM 333 CA CYS A 24 -4.689 -5.523 4.434 1.00 0.00 C ATOM 334 C CYS A 24 -5.310 -5.976 5.758 1.00 0.00 C ATOM 335 O CYS A 24 -5.335 -5.242 6.727 1.00 0.00 O ATOM 336 CB CYS A 24 -3.468 -4.627 4.694 1.00 0.00 C ATOM 337 SG CYS A 24 -2.205 -5.519 5.649 1.00 0.00 S ATOM 0 H CYS A 24 -6.079 -3.929 4.178 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.367 -6.394 3.863 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.046 -4.295 3.745 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.776 -3.733 5.236 1.00 0.00 H new ATOM 342 N LYS A 25 -5.820 -7.179 5.796 1.00 0.00 N ATOM 343 CA LYS A 25 -6.457 -7.690 7.047 1.00 0.00 C ATOM 344 C LYS A 25 -5.750 -8.964 7.515 1.00 0.00 C ATOM 345 O LYS A 25 -5.333 -9.780 6.718 1.00 0.00 O ATOM 346 CB LYS A 25 -7.930 -7.999 6.777 1.00 0.00 C ATOM 347 CG LYS A 25 -8.707 -6.690 6.620 1.00 0.00 C ATOM 348 CD LYS A 25 -9.153 -6.195 7.996 1.00 0.00 C ATOM 349 CE LYS A 25 -9.196 -4.665 7.999 1.00 0.00 C ATOM 350 NZ LYS A 25 -10.127 -4.197 9.064 1.00 0.00 N ATOM 0 H LYS A 25 -5.823 -7.832 5.012 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.375 -6.930 7.824 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.026 -8.602 5.874 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.346 -8.585 7.597 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.082 -5.939 6.136 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.574 -6.844 5.978 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.137 -6.597 8.238 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.465 -6.552 8.763 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.198 -4.263 8.171 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.524 -4.298 7.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.157 -3.157 9.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.080 -4.570 8.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.795 -4.536 9.989 1.00 0.00 H new ATOM 364 N ARG A 26 -5.621 -9.133 8.807 1.00 0.00 N ATOM 365 CA ARG A 26 -4.949 -10.350 9.358 1.00 0.00 C ATOM 366 C ARG A 26 -3.512 -10.438 8.833 1.00 0.00 C ATOM 367 O ARG A 26 -2.997 -11.513 8.590 1.00 0.00 O ATOM 368 CB ARG A 26 -5.726 -11.603 8.942 1.00 0.00 C ATOM 369 CG ARG A 26 -6.933 -11.781 9.866 1.00 0.00 C ATOM 370 CD ARG A 26 -7.775 -12.969 9.391 1.00 0.00 C ATOM 371 NE ARG A 26 -9.225 -12.655 9.573 1.00 0.00 N ATOM 372 CZ ARG A 26 -10.156 -13.565 9.368 1.00 0.00 C ATOM 373 NH1 ARG A 26 -9.854 -14.789 9.000 1.00 0.00 N ATOM 374 NH2 ARG A 26 -11.410 -13.242 9.536 1.00 0.00 N ATOM 0 H ARG A 26 -5.956 -8.474 9.510 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.928 -10.282 10.446 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.056 -11.513 7.907 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.080 -12.480 8.996 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.598 -11.946 10.890 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.537 -10.874 9.871 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.566 -13.180 8.342 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.512 -13.864 9.955 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.500 -11.716 9.862 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.879 -15.055 8.866 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.595 -15.473 8.848 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.659 -12.295 9.822 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.141 -13.936 9.381 1.00 0.00 H new ATOM 388 N GLY A 27 -2.864 -9.313 8.665 1.00 0.00 N ATOM 389 CA GLY A 27 -1.457 -9.317 8.163 1.00 0.00 C ATOM 390 C GLY A 27 -1.402 -9.952 6.772 1.00 0.00 C ATOM 391 O GLY A 27 -0.408 -10.542 6.392 1.00 0.00 O ATOM 0 H GLY A 27 -3.251 -8.389 8.855 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.073 -8.298 8.122 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.818 -9.871 8.851 1.00 0.00 H new ATOM 395 N SER A 28 -2.460 -9.831 6.012 1.00 0.00 N ATOM 396 CA SER A 28 -2.475 -10.424 4.643 1.00 0.00 C ATOM 397 C SER A 28 -3.206 -9.477 3.690 1.00 0.00 C ATOM 398 O SER A 28 -3.867 -8.554 4.119 1.00 0.00 O ATOM 399 CB SER A 28 -3.190 -11.774 4.674 1.00 0.00 C ATOM 400 OG SER A 28 -2.260 -12.789 5.028 1.00 0.00 O ATOM 0 H SER A 28 -3.316 -9.346 6.282 1.00 0.00 H new ATOM 0 HA SER A 28 -1.451 -10.570 4.299 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.009 -11.748 5.393 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.628 -11.989 3.699 1.00 0.00 H new ATOM 0 HG SER A 28 -1.626 -12.923 4.293 1.00 0.00 H new ATOM 406 N CYS A 29 -3.087 -9.691 2.404 1.00 0.00 N ATOM 407 CA CYS A 29 -3.774 -8.786 1.433 1.00 0.00 C ATOM 408 C CYS A 29 -4.931 -9.512 0.755 1.00 0.00 C ATOM 409 O CYS A 29 -4.817 -10.667 0.387 1.00 0.00 O ATOM 410 CB CYS A 29 -2.793 -8.351 0.343 1.00 0.00 C ATOM 411 SG CYS A 29 -1.443 -7.402 1.069 1.00 0.00 S ATOM 0 H CYS A 29 -2.547 -10.449 1.986 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.145 -7.921 1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.397 -9.227 -0.171 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.311 -7.749 -0.404 1.00 0.00 H new ATOM 416 N VAL A 30 -6.032 -8.832 0.555 1.00 0.00 N ATOM 417 CA VAL A 30 -7.180 -9.463 -0.136 1.00 0.00 C ATOM 418 C VAL A 30 -7.963 -8.377 -0.876 1.00 0.00 C ATOM 419 O VAL A 30 -7.613 -7.202 -0.840 1.00 0.00 O ATOM 420 CB VAL A 30 -8.079 -10.193 0.873 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.250 -11.230 1.633 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.672 -9.196 1.870 1.00 0.00 C ATOM 0 H VAL A 30 -6.178 -7.865 0.844 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.820 -10.202 -0.852 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.889 -10.685 0.334 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.886 -11.750 2.350 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.834 -11.950 0.929 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.439 -10.730 2.163 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.307 -9.726 2.580 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.866 -8.696 2.407 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.266 -8.455 1.334 1.00 0.00 H new ATOM 432 N SER A 31 -9.008 -8.767 -1.549 1.00 0.00 N ATOM 433 CA SER A 31 -9.823 -7.782 -2.309 1.00 0.00 C ATOM 434 C SER A 31 -10.934 -7.231 -1.416 1.00 0.00 C ATOM 435 O SER A 31 -11.811 -7.953 -0.981 1.00 0.00 O ATOM 436 CB SER A 31 -10.439 -8.463 -3.531 1.00 0.00 C ATOM 437 OG SER A 31 -10.955 -7.472 -4.410 1.00 0.00 O ATOM 0 H SER A 31 -9.334 -9.732 -1.605 1.00 0.00 H new ATOM 0 HA SER A 31 -9.184 -6.961 -2.634 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.688 -9.065 -4.043 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.234 -9.141 -3.222 1.00 0.00 H new ATOM 0 HG SER A 31 -11.831 -7.172 -4.087 1.00 0.00 H new ATOM 443 N SER A 32 -10.899 -5.952 -1.147 1.00 0.00 N ATOM 444 CA SER A 32 -11.950 -5.331 -0.286 1.00 0.00 C ATOM 445 C SER A 32 -13.321 -5.505 -0.946 1.00 0.00 C ATOM 446 O SER A 32 -14.329 -5.630 -0.277 1.00 0.00 O ATOM 447 CB SER A 32 -11.654 -3.840 -0.116 1.00 0.00 C ATOM 448 OG SER A 32 -11.946 -3.161 -1.330 1.00 0.00 O ATOM 0 H SER A 32 -10.185 -5.308 -1.488 1.00 0.00 H new ATOM 0 HA SER A 32 -11.952 -5.816 0.690 1.00 0.00 H new ATOM 0 HB2 SER A 32 -12.253 -3.429 0.697 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.608 -3.694 0.153 1.00 0.00 H new ATOM 0 HG SER A 32 -11.759 -2.205 -1.223 1.00 0.00 H new ATOM 454 N GLY A 33 -13.360 -5.515 -2.255 1.00 0.00 N ATOM 455 CA GLY A 33 -14.658 -5.684 -2.971 1.00 0.00 C ATOM 456 C GLY A 33 -14.573 -6.899 -3.908 1.00 0.00 C ATOM 457 O GLY A 33 -13.492 -7.380 -4.182 1.00 0.00 O ATOM 0 H GLY A 33 -12.545 -5.413 -2.859 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.466 -5.821 -2.253 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -14.889 -4.786 -3.543 1.00 0.00 H new ATOM 461 N PRO A 34 -15.714 -7.370 -4.376 1.00 0.00 N ATOM 462 CA PRO A 34 -15.805 -8.547 -5.296 1.00 0.00 C ATOM 463 C PRO A 34 -15.642 -8.104 -6.754 1.00 0.00 C ATOM 464 O PRO A 34 -15.706 -6.929 -7.064 1.00 0.00 O ATOM 465 CB PRO A 34 -17.209 -9.079 -5.045 1.00 0.00 C ATOM 466 CG PRO A 34 -18.042 -7.923 -4.515 1.00 0.00 C ATOM 467 CD PRO A 34 -17.082 -6.816 -4.071 1.00 0.00 C ATOM 0 HA PRO A 34 -15.030 -9.292 -5.120 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -17.641 -9.474 -5.965 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -17.187 -9.898 -4.326 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -18.718 -7.555 -5.287 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -18.660 -8.250 -3.679 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -17.266 -5.888 -4.613 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -17.194 -6.593 -3.010 1.00 0.00 H new ATOM 475 N GLY A 35 -15.431 -9.038 -7.646 1.00 0.00 N ATOM 476 CA GLY A 35 -15.262 -8.683 -9.086 1.00 0.00 C ATOM 477 C GLY A 35 -15.318 -9.952 -9.938 1.00 0.00 C ATOM 478 O GLY A 35 -16.254 -10.165 -10.687 1.00 0.00 O ATOM 0 H GLY A 35 -15.368 -10.034 -7.437 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -16.046 -7.991 -9.395 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -14.310 -8.174 -9.236 1.00 0.00 H new ATOM 482 N LEU A 36 -14.323 -10.796 -9.828 1.00 0.00 N ATOM 483 CA LEU A 36 -14.309 -12.055 -10.628 1.00 0.00 C ATOM 484 C LEU A 36 -14.719 -13.231 -9.738 1.00 0.00 C ATOM 485 O LEU A 36 -13.884 -13.953 -9.225 1.00 0.00 O ATOM 486 CB LEU A 36 -12.900 -12.296 -11.176 1.00 0.00 C ATOM 487 CG LEU A 36 -12.795 -11.721 -12.589 1.00 0.00 C ATOM 488 CD1 LEU A 36 -12.542 -10.214 -12.510 1.00 0.00 C ATOM 489 CD2 LEU A 36 -11.635 -12.393 -13.327 1.00 0.00 C ATOM 0 H LEU A 36 -13.518 -10.665 -9.216 1.00 0.00 H new ATOM 0 HA LEU A 36 -15.011 -11.966 -11.457 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -12.161 -11.828 -10.526 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -12.682 -13.364 -11.190 1.00 0.00 H new ATOM 0 HG LEU A 36 -13.725 -11.906 -13.126 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -12.467 -9.804 -13.517 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -13.367 -9.734 -11.983 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -11.612 -10.029 -11.973 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -11.559 -11.984 -14.334 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -10.705 -12.208 -12.789 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.813 -13.467 -13.384 1.00 0.00 H new ATOM 501 N VAL A 37 -16.000 -13.424 -9.550 1.00 0.00 N ATOM 502 CA VAL A 37 -16.475 -14.551 -8.694 1.00 0.00 C ATOM 503 C VAL A 37 -17.178 -15.594 -9.563 1.00 0.00 C ATOM 504 O VAL A 37 -17.196 -15.491 -10.776 1.00 0.00 O ATOM 505 CB VAL A 37 -17.455 -14.024 -7.643 1.00 0.00 C ATOM 506 CG1 VAL A 37 -16.706 -13.144 -6.640 1.00 0.00 C ATOM 507 CG2 VAL A 37 -18.547 -13.197 -8.329 1.00 0.00 C ATOM 0 H VAL A 37 -16.738 -12.848 -9.954 1.00 0.00 H new ATOM 0 HA VAL A 37 -15.619 -15.007 -8.196 1.00 0.00 H new ATOM 0 HB VAL A 37 -17.910 -14.865 -7.120 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -17.405 -12.769 -5.892 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -15.930 -13.731 -6.149 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -16.249 -12.304 -7.163 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -19.244 -12.822 -7.580 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -18.092 -12.357 -8.853 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -19.083 -13.823 -9.043 1.00 0.00 H new ATOM 517 N GLY A 38 -17.758 -16.594 -8.951 1.00 0.00 N ATOM 518 CA GLY A 38 -18.465 -17.650 -9.732 1.00 0.00 C ATOM 519 C GLY A 38 -19.904 -17.207 -10.006 1.00 0.00 C ATOM 520 O GLY A 38 -20.847 -17.795 -9.510 1.00 0.00 O ATOM 0 H GLY A 38 -17.772 -16.724 -7.939 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -17.944 -17.832 -10.672 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -18.462 -18.589 -9.179 1.00 0.00 H new ATOM 524 N GLY A 39 -20.075 -16.175 -10.790 1.00 0.00 N ATOM 525 CA GLY A 39 -21.450 -15.684 -11.103 1.00 0.00 C ATOM 526 C GLY A 39 -22.055 -16.534 -12.220 1.00 0.00 C ATOM 527 O GLY A 39 -21.546 -16.574 -13.325 1.00 0.00 O ATOM 0 H GLY A 39 -19.319 -15.649 -11.229 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -22.077 -15.735 -10.213 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -21.413 -14.638 -11.407 1.00 0.00 H new ATOM 531 N ILE A 40 -23.138 -17.214 -11.939 1.00 0.00 N ATOM 532 CA ILE A 40 -23.786 -18.065 -12.980 1.00 0.00 C ATOM 533 C ILE A 40 -24.764 -17.226 -13.806 1.00 0.00 C ATOM 534 O ILE A 40 -25.070 -17.553 -14.937 1.00 0.00 O ATOM 535 CB ILE A 40 -24.541 -19.213 -12.305 1.00 0.00 C ATOM 536 CG1 ILE A 40 -23.593 -19.963 -11.364 1.00 0.00 C ATOM 537 CG2 ILE A 40 -25.066 -20.177 -13.371 1.00 0.00 C ATOM 538 CD1 ILE A 40 -23.724 -19.399 -9.948 1.00 0.00 C ATOM 0 H ILE A 40 -23.602 -17.216 -11.030 1.00 0.00 H new ATOM 0 HA ILE A 40 -23.018 -18.470 -13.639 1.00 0.00 H new ATOM 0 HB ILE A 40 -25.378 -18.810 -11.735 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -23.829 -21.027 -11.366 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -22.565 -19.864 -11.712 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -25.603 -20.994 -12.890 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -25.740 -19.645 -14.042 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -24.229 -20.580 -13.941 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -23.049 -19.934 -9.280 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -23.466 -18.340 -9.953 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -24.750 -19.521 -9.601 1.00 0.00 H new ATOM 550 N LEU A 41 -25.254 -16.151 -13.250 1.00 0.00 N ATOM 551 CA LEU A 41 -26.213 -15.283 -13.994 1.00 0.00 C ATOM 552 C LEU A 41 -25.926 -13.814 -13.676 1.00 0.00 C ATOM 553 O LEU A 41 -25.515 -13.477 -12.581 1.00 0.00 O ATOM 554 CB LEU A 41 -27.644 -15.625 -13.572 1.00 0.00 C ATOM 555 CG LEU A 41 -27.760 -15.563 -12.047 1.00 0.00 C ATOM 556 CD1 LEU A 41 -29.155 -15.072 -11.658 1.00 0.00 C ATOM 557 CD2 LEU A 41 -27.528 -16.959 -11.463 1.00 0.00 C ATOM 0 H LEU A 41 -25.030 -15.835 -12.307 1.00 0.00 H new ATOM 0 HA LEU A 41 -26.099 -15.452 -15.065 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -28.345 -14.926 -14.029 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -27.910 -16.621 -13.927 1.00 0.00 H new ATOM 0 HG LEU A 41 -27.013 -14.874 -11.654 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -29.236 -15.029 -10.572 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -29.320 -14.078 -12.074 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -29.905 -15.759 -12.050 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -27.610 -16.917 -10.377 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -28.276 -17.647 -11.857 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -26.533 -17.308 -11.738 1.00 0.00 H new ATOM 569 N GLY A 42 -26.141 -12.940 -14.627 1.00 0.00 N ATOM 570 CA GLY A 42 -25.883 -11.489 -14.391 1.00 0.00 C ATOM 571 C GLY A 42 -26.672 -10.658 -15.405 1.00 0.00 C ATOM 572 O GLY A 42 -26.151 -10.256 -16.428 1.00 0.00 O ATOM 0 H GLY A 42 -26.485 -13.171 -15.559 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -26.175 -11.217 -13.377 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -24.817 -11.279 -14.483 1.00 0.00 H new ATOM 576 N GLY A 43 -27.925 -10.402 -15.127 1.00 0.00 N ATOM 577 CA GLY A 43 -28.758 -9.600 -16.070 1.00 0.00 C ATOM 578 C GLY A 43 -28.752 -8.132 -15.638 1.00 0.00 C ATOM 579 O GLY A 43 -27.711 -7.559 -15.375 1.00 0.00 O ATOM 0 H GLY A 43 -28.407 -10.715 -14.285 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -28.369 -9.693 -17.084 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -29.779 -9.981 -16.084 1.00 0.00 H new ATOM 583 N ILE A 44 -29.908 -7.524 -15.563 1.00 0.00 N ATOM 584 CA ILE A 44 -29.983 -6.092 -15.149 1.00 0.00 C ATOM 585 C ILE A 44 -30.084 -6.012 -13.623 1.00 0.00 C ATOM 586 O ILE A 44 -30.548 -6.931 -12.975 1.00 0.00 O ATOM 587 CB ILE A 44 -31.218 -5.440 -15.780 1.00 0.00 C ATOM 588 CG1 ILE A 44 -31.172 -5.618 -17.300 1.00 0.00 C ATOM 589 CG2 ILE A 44 -31.237 -3.946 -15.447 1.00 0.00 C ATOM 590 CD1 ILE A 44 -32.597 -5.741 -17.843 1.00 0.00 C ATOM 0 H ILE A 44 -30.806 -7.960 -15.772 1.00 0.00 H new ATOM 0 HA ILE A 44 -29.088 -5.567 -15.484 1.00 0.00 H new ATOM 0 HB ILE A 44 -32.116 -5.914 -15.384 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -30.668 -4.769 -17.761 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -30.596 -6.508 -17.555 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -32.116 -3.484 -15.897 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -31.271 -3.815 -14.365 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -30.337 -3.474 -15.841 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -32.564 -5.868 -18.925 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -33.085 -6.604 -17.391 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -33.158 -4.839 -17.600 1.00 0.00 H new ATOM 602 N LEU A 45 -29.651 -4.918 -13.049 1.00 0.00 N ATOM 603 CA LEU A 45 -29.717 -4.767 -11.566 1.00 0.00 C ATOM 604 C LEU A 45 -29.715 -3.280 -11.205 1.00 0.00 C ATOM 605 O LEU A 45 -30.783 -2.754 -10.934 1.00 0.00 O ATOM 606 CB LEU A 45 -28.504 -5.448 -10.929 1.00 0.00 C ATOM 607 CG LEU A 45 -28.670 -5.471 -9.409 1.00 0.00 C ATOM 608 CD1 LEU A 45 -29.365 -6.767 -8.990 1.00 0.00 C ATOM 609 CD2 LEU A 45 -27.293 -5.395 -8.746 1.00 0.00 C ATOM 610 OXT LEU A 45 -28.646 -2.692 -11.205 1.00 0.00 O ATOM 0 H LEU A 45 -29.254 -4.121 -13.546 1.00 0.00 H new ATOM 0 HA LEU A 45 -30.631 -5.231 -11.194 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -28.403 -6.464 -11.310 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -27.592 -4.915 -11.198 1.00 0.00 H new ATOM 0 HG LEU A 45 -29.273 -4.618 -9.097 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -29.483 -6.783 -7.907 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -30.346 -6.823 -9.463 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -28.763 -7.620 -9.302 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -27.410 -5.411 -7.662 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -26.691 -6.248 -9.059 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -26.796 -4.472 -9.044 1.00 0.00 H new TER 622 LEU A 45