USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 239 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 ALA N :NH3+ 150:sc= 0.0218 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.277 X(o=-0.28,f=-0.28) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.317 27.150 14.870 1.00 0.00 N ATOM 2 CA ALA A 1 15.545 27.807 13.566 1.00 0.00 C ATOM 3 C ALA A 1 17.004 28.238 13.437 1.00 0.00 C ATOM 4 O ALA A 1 17.595 28.702 14.415 1.00 0.00 O ATOM 5 CB ALA A 1 14.595 28.993 13.354 1.00 0.00 C ATOM 0 H1 ALA A 1 14.336 27.314 15.175 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.485 26.128 14.778 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.970 27.545 15.577 1.00 0.00 H new ATOM 0 HA ALA A 1 15.329 27.081 12.782 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.794 29.450 12.384 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.563 28.643 13.386 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.752 29.730 14.141 1.00 0.00 H new ATOM 13 N PHE A 2 17.595 28.099 12.240 1.00 0.00 N ATOM 14 CA PHE A 2 19.027 28.353 12.021 1.00 0.00 C ATOM 15 C PHE A 2 19.425 29.803 12.334 1.00 0.00 C ATOM 16 O PHE A 2 18.692 30.740 12.003 1.00 0.00 O ATOM 17 CB PHE A 2 19.442 27.984 10.590 1.00 0.00 C ATOM 18 CG PHE A 2 19.245 26.524 10.233 1.00 0.00 C ATOM 19 CD1 PHE A 2 18.068 26.109 9.584 1.00 0.00 C ATOM 20 CD2 PHE A 2 20.234 25.575 10.555 1.00 0.00 C ATOM 21 CE1 PHE A 2 17.867 24.753 9.281 1.00 0.00 C ATOM 22 CE2 PHE A 2 20.037 24.218 10.239 1.00 0.00 C ATOM 23 CZ PHE A 2 18.853 23.805 9.604 1.00 0.00 C ATOM 0 H PHE A 2 17.095 27.808 11.400 1.00 0.00 H new ATOM 0 HA PHE A 2 19.563 27.712 12.721 1.00 0.00 H new ATOM 0 HB2 PHE A 2 18.872 28.596 9.891 1.00 0.00 H new ATOM 0 HB3 PHE A 2 20.493 28.239 10.453 1.00 0.00 H new ATOM 0 HD1 PHE A 2 17.316 26.837 9.318 1.00 0.00 H new ATOM 0 HD2 PHE A 2 21.144 25.889 11.045 1.00 0.00 H new ATOM 0 HE1 PHE A 2 16.953 24.438 8.799 1.00 0.00 H new ATOM 0 HE2 PHE A 2 20.798 23.492 10.485 1.00 0.00 H new ATOM 0 HZ PHE A 2 18.701 22.763 9.365 1.00 0.00 H new ATOM 33 N CYS A 3 20.600 29.968 12.943 1.00 0.00 N ATOM 34 CA CYS A 3 21.108 31.228 13.493 1.00 0.00 C ATOM 35 C CYS A 3 21.123 32.437 12.524 1.00 0.00 C ATOM 36 O CYS A 3 21.140 32.297 11.296 1.00 0.00 O ATOM 37 CB CYS A 3 22.492 30.965 14.126 1.00 0.00 C ATOM 38 SG CYS A 3 23.990 31.269 13.129 1.00 0.00 S ATOM 0 H CYS A 3 21.252 29.195 13.073 1.00 0.00 H new ATOM 0 HA CYS A 3 20.392 31.548 14.250 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.565 31.577 15.025 1.00 0.00 H new ATOM 0 HB3 CYS A 3 22.515 29.923 14.447 1.00 0.00 H new ATOM 43 N ASN A 4 21.138 33.643 13.099 1.00 0.00 N ATOM 44 CA ASN A 4 21.347 34.911 12.397 1.00 0.00 C ATOM 45 C ASN A 4 22.786 34.973 11.857 1.00 0.00 C ATOM 46 O ASN A 4 23.714 35.354 12.569 1.00 0.00 O ATOM 47 CB ASN A 4 21.072 36.077 13.365 1.00 0.00 C ATOM 48 CG ASN A 4 19.616 36.411 13.641 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.289 37.552 13.940 1.00 0.00 O ATOM 50 ND2 ASN A 4 18.680 35.504 13.501 1.00 0.00 N ATOM 0 H ASN A 4 21.000 33.767 14.102 1.00 0.00 H new ATOM 0 HA ASN A 4 20.662 34.987 11.553 1.00 0.00 H new ATOM 0 HB2 ASN A 4 21.554 35.850 14.316 1.00 0.00 H new ATOM 0 HB3 ASN A 4 21.556 36.969 12.968 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.701 35.755 13.641 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.930 34.547 13.252 1.00 0.00 H new ATOM 57 N LEU A 5 22.984 34.580 10.599 1.00 0.00 N ATOM 58 CA LEU A 5 24.311 34.380 10.016 1.00 0.00 C ATOM 59 C LEU A 5 25.113 35.681 9.880 1.00 0.00 C ATOM 60 O LEU A 5 26.268 35.710 10.292 1.00 0.00 O ATOM 61 CB LEU A 5 24.168 33.650 8.671 1.00 0.00 C ATOM 62 CG LEU A 5 25.514 33.310 8.005 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.330 32.323 8.843 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.258 32.676 6.642 1.00 0.00 C ATOM 0 H LEU A 5 22.221 34.390 9.950 1.00 0.00 H new ATOM 0 HA LEU A 5 24.890 33.762 10.702 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.606 32.729 8.826 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.583 34.270 7.992 1.00 0.00 H new ATOM 0 HG LEU A 5 26.077 34.239 7.910 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.272 32.109 8.338 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.533 32.758 9.822 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.767 31.398 8.967 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.210 32.434 6.169 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.674 31.764 6.769 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.707 33.375 6.013 1.00 0.00 H new ATOM 76 N ARG A 6 24.521 36.767 9.366 1.00 0.00 N ATOM 77 CA ARG A 6 25.219 38.059 9.207 1.00 0.00 C ATOM 78 C ARG A 6 25.694 38.618 10.553 1.00 0.00 C ATOM 79 O ARG A 6 26.790 39.177 10.628 1.00 0.00 O ATOM 80 CB ARG A 6 24.325 39.067 8.456 1.00 0.00 C ATOM 81 CG ARG A 6 25.099 40.308 7.980 1.00 0.00 C ATOM 82 CD ARG A 6 24.207 41.307 7.225 1.00 0.00 C ATOM 83 NE ARG A 6 23.222 41.981 8.100 1.00 0.00 N ATOM 84 CZ ARG A 6 23.419 43.074 8.823 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.574 43.657 8.943 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 22.448 43.635 9.478 1.00 0.00 N ATOM 0 H ARG A 6 23.552 36.780 9.049 1.00 0.00 H new ATOM 0 HA ARG A 6 26.112 37.886 8.607 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.872 38.574 7.596 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.510 39.380 9.109 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.547 40.805 8.841 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.917 39.995 7.331 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.836 42.059 6.749 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.678 40.783 6.429 1.00 0.00 H new ATOM 0 HE ARG A 6 22.294 41.560 8.152 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.390 43.274 8.466 1.00 0.00 H new ATOM 0 HH12 ARG A 6 24.664 44.497 9.514 1.00 0.00 H new ATOM 0 HH21 ARG A 6 21.511 43.235 9.442 1.00 0.00 H new ATOM 0 HH22 ARG A 6 22.623 44.476 10.028 1.00 0.00 H new ATOM 100 N ARG A 7 24.902 38.427 11.619 1.00 0.00 N ATOM 101 CA ARG A 7 25.271 38.757 13.009 1.00 0.00 C ATOM 102 C ARG A 7 26.276 37.774 13.623 1.00 0.00 C ATOM 103 O ARG A 7 27.166 38.212 14.350 1.00 0.00 O ATOM 104 CB ARG A 7 24.009 38.907 13.880 1.00 0.00 C ATOM 105 CG ARG A 7 23.202 40.165 13.511 1.00 0.00 C ATOM 106 CD ARG A 7 22.081 40.453 14.524 1.00 0.00 C ATOM 107 NE ARG A 7 21.368 41.709 14.214 1.00 0.00 N ATOM 108 CZ ARG A 7 21.779 42.947 14.428 1.00 0.00 C ATOM 109 NH1 ARG A 7 22.910 43.248 14.990 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 21.032 43.937 14.047 1.00 0.00 N ATOM 0 H ARG A 7 23.966 38.030 11.540 1.00 0.00 H new ATOM 0 HA ARG A 7 25.789 39.716 12.980 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.380 38.025 13.762 1.00 0.00 H new ATOM 0 HB3 ARG A 7 24.297 38.955 14.930 1.00 0.00 H new ATOM 0 HG2 ARG A 7 23.873 41.023 13.460 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.769 40.039 12.519 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.373 39.625 14.527 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.504 40.514 15.527 1.00 0.00 H new ATOM 0 HE ARG A 7 20.449 41.609 13.783 1.00 0.00 H new ATOM 0 HH11 ARG A 7 23.541 42.507 15.296 1.00 0.00 H new ATOM 0 HH12 ARG A 7 23.168 44.225 15.126 1.00 0.00 H new ATOM 0 HH21 ARG A 7 20.139 43.755 13.588 1.00 0.00 H new ATOM 0 HH22 ARG A 7 21.337 44.897 14.206 1.00 0.00 H new ATOM 124 N CYS A 8 26.203 36.481 13.306 1.00 0.00 N ATOM 125 CA CYS A 8 27.208 35.489 13.707 1.00 0.00 C ATOM 126 C CYS A 8 28.582 35.810 13.085 1.00 0.00 C ATOM 127 O CYS A 8 29.579 35.917 13.797 1.00 0.00 O ATOM 128 CB CYS A 8 26.692 34.090 13.330 1.00 0.00 C ATOM 129 SG CYS A 8 27.834 32.709 13.612 1.00 0.00 S ATOM 0 H CYS A 8 25.438 36.086 12.758 1.00 0.00 H new ATOM 0 HA CYS A 8 27.359 35.519 14.786 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.779 33.899 13.893 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.420 34.099 12.275 1.00 0.00 H new ATOM 134 N GLU A 9 28.623 36.096 11.779 1.00 0.00 N ATOM 135 CA GLU A 9 29.818 36.568 11.064 1.00 0.00 C ATOM 136 C GLU A 9 30.380 37.848 11.702 1.00 0.00 C ATOM 137 O GLU A 9 31.577 37.922 11.973 1.00 0.00 O ATOM 138 CB GLU A 9 29.484 36.811 9.577 1.00 0.00 C ATOM 139 CG GLU A 9 29.230 35.519 8.776 1.00 0.00 C ATOM 140 CD GLU A 9 28.716 35.773 7.345 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.117 36.839 7.064 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.911 34.892 6.472 1.00 0.00 O1- ATOM 0 H GLU A 9 27.807 36.004 11.174 1.00 0.00 H new ATOM 0 HA GLU A 9 30.584 35.795 11.136 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.601 37.447 9.512 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.306 37.358 9.115 1.00 0.00 H new ATOM 0 HG2 GLU A 9 30.155 34.945 8.725 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.504 34.906 9.311 1.00 0.00 H new ATOM 149 N LEU A 10 29.515 38.817 12.028 1.00 0.00 N ATOM 150 CA LEU A 10 29.875 40.081 12.675 1.00 0.00 C ATOM 151 C LEU A 10 30.426 39.919 14.110 1.00 0.00 C ATOM 152 O LEU A 10 31.244 40.735 14.536 1.00 0.00 O ATOM 153 CB LEU A 10 28.629 40.985 12.606 1.00 0.00 C ATOM 154 CG LEU A 10 28.729 42.354 13.292 1.00 0.00 C ATOM 155 CD1 LEU A 10 29.827 43.233 12.691 1.00 0.00 C ATOM 156 CD2 LEU A 10 27.393 43.088 13.156 1.00 0.00 C ATOM 0 H LEU A 10 28.515 38.739 11.842 1.00 0.00 H new ATOM 0 HA LEU A 10 30.711 40.538 12.145 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.385 41.148 11.556 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.792 40.444 13.047 1.00 0.00 H new ATOM 0 HG LEU A 10 28.977 42.171 14.338 1.00 0.00 H new ATOM 0 HD11 LEU A 10 29.854 44.189 13.213 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.791 42.735 12.796 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.620 43.402 11.634 1.00 0.00 H new ATOM 0 HD21 LEU A 10 27.461 44.061 13.643 1.00 0.00 H new ATOM 0 HD22 LEU A 10 27.159 43.226 12.100 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.605 42.501 13.628 1.00 0.00 H new ATOM 168 N SER A 11 30.046 38.870 14.845 1.00 0.00 N ATOM 169 CA SER A 11 30.684 38.536 16.132 1.00 0.00 C ATOM 170 C SER A 11 32.048 37.861 15.937 1.00 0.00 C ATOM 171 O SER A 11 33.017 38.199 16.623 1.00 0.00 O ATOM 172 CB SER A 11 29.776 37.652 16.996 1.00 0.00 C ATOM 173 OG SER A 11 30.314 37.562 18.310 1.00 0.00 O ATOM 0 H SER A 11 29.297 38.232 14.574 1.00 0.00 H new ATOM 0 HA SER A 11 30.846 39.479 16.653 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.770 38.070 17.031 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.693 36.658 16.556 1.00 0.00 H new ATOM 0 HG SER A 11 29.734 36.999 18.863 1.00 0.00 H new ATOM 179 N CYS A 12 32.174 36.945 14.971 1.00 0.00 N ATOM 180 CA CYS A 12 33.435 36.245 14.697 1.00 0.00 C ATOM 181 C CYS A 12 34.487 37.200 14.107 1.00 0.00 C ATOM 182 O CYS A 12 35.684 37.087 14.393 1.00 0.00 O ATOM 183 CB CYS A 12 33.156 35.071 13.757 1.00 0.00 C ATOM 184 SG CYS A 12 32.019 33.822 14.413 1.00 0.00 S ATOM 0 H CYS A 12 31.407 36.668 14.358 1.00 0.00 H new ATOM 0 HA CYS A 12 33.847 35.865 15.632 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.746 35.460 12.825 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.102 34.588 13.512 1.00 0.00 H new ATOM 189 N ARG A 13 34.025 38.209 13.360 1.00 0.00 N ATOM 190 CA ARG A 13 34.814 39.343 12.852 1.00 0.00 C ATOM 191 C ARG A 13 35.576 40.062 13.961 1.00 0.00 C ATOM 192 O ARG A 13 36.743 40.402 13.764 1.00 0.00 O ATOM 193 CB ARG A 13 33.849 40.279 12.106 1.00 0.00 C ATOM 194 CG ARG A 13 34.444 41.649 11.770 1.00 0.00 C ATOM 195 CD ARG A 13 33.531 42.407 10.806 1.00 0.00 C ATOM 196 NE ARG A 13 34.040 43.766 10.579 1.00 0.00 N ATOM 197 CZ ARG A 13 33.777 44.547 9.552 1.00 0.00 C ATOM 198 NH1 ARG A 13 32.927 44.219 8.622 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 34.398 45.684 9.442 1.00 0.00 N ATOM 0 H ARG A 13 33.046 38.262 13.079 1.00 0.00 H new ATOM 0 HA ARG A 13 35.585 38.983 12.171 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.532 39.796 11.182 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.955 40.422 12.714 1.00 0.00 H new ATOM 0 HG2 ARG A 13 34.579 42.228 12.684 1.00 0.00 H new ATOM 0 HG3 ARG A 13 35.431 41.524 11.324 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.469 41.872 9.858 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.521 42.454 11.213 1.00 0.00 H new ATOM 0 HE ARG A 13 34.663 44.145 11.292 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.435 43.327 8.672 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.753 44.854 7.843 1.00 0.00 H new ATOM 0 HH21 ARG A 13 35.081 45.963 10.147 1.00 0.00 H new ATOM 0 HH22 ARG A 13 34.203 46.297 8.651 1.00 0.00 H new ATOM 213 N SER A 14 34.969 40.206 15.139 1.00 0.00 N ATOM 214 CA SER A 14 35.616 40.786 16.320 1.00 0.00 C ATOM 215 C SER A 14 36.780 39.944 16.851 1.00 0.00 C ATOM 216 O SER A 14 37.639 40.483 17.543 1.00 0.00 O ATOM 217 CB SER A 14 34.593 41.010 17.437 1.00 0.00 C ATOM 218 OG SER A 14 33.453 41.670 16.923 1.00 0.00 O ATOM 0 H SER A 14 34.004 39.921 15.304 1.00 0.00 H new ATOM 0 HA SER A 14 36.033 41.740 15.997 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.304 40.054 17.874 1.00 0.00 H new ATOM 0 HB3 SER A 14 35.038 41.604 18.235 1.00 0.00 H new ATOM 0 HG SER A 14 32.803 41.808 17.643 1.00 0.00 H new ATOM 224 N LEU A 15 36.842 38.648 16.523 1.00 0.00 N ATOM 225 CA LEU A 15 37.962 37.745 16.832 1.00 0.00 C ATOM 226 C LEU A 15 39.009 37.684 15.700 1.00 0.00 C ATOM 227 O LEU A 15 40.169 37.358 15.955 1.00 0.00 O ATOM 228 CB LEU A 15 37.437 36.321 17.103 1.00 0.00 C ATOM 229 CG LEU A 15 36.195 36.205 18.004 1.00 0.00 C ATOM 230 CD1 LEU A 15 35.810 34.732 18.148 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.423 36.788 19.399 1.00 0.00 C ATOM 0 H LEU A 15 36.089 38.181 16.018 1.00 0.00 H new ATOM 0 HA LEU A 15 38.451 38.149 17.719 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.208 35.854 16.145 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.242 35.742 17.556 1.00 0.00 H new ATOM 0 HG LEU A 15 35.399 36.777 17.528 1.00 0.00 H new ATOM 0 HD11 LEU A 15 34.930 34.647 18.786 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.587 34.316 17.165 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.638 34.182 18.596 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.515 36.679 19.992 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.240 36.256 19.886 1.00 0.00 H new ATOM 0 HD23 LEU A 15 36.677 37.845 19.315 1.00 0.00 H new ATOM 243 N GLY A 16 38.598 37.953 14.453 1.00 0.00 N ATOM 244 CA GLY A 16 39.414 37.871 13.229 1.00 0.00 C ATOM 245 C GLY A 16 39.162 36.621 12.369 1.00 0.00 C ATOM 246 O GLY A 16 40.029 36.219 11.585 1.00 0.00 O ATOM 0 H GLY A 16 37.641 38.248 14.259 1.00 0.00 H new ATOM 0 HA2 GLY A 16 39.224 38.757 12.622 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.467 37.896 13.509 1.00 0.00 H new ATOM 250 N LEU A 17 37.992 35.993 12.539 1.00 0.00 N ATOM 251 CA LEU A 17 37.526 34.808 11.811 1.00 0.00 C ATOM 252 C LEU A 17 36.094 35.016 11.285 1.00 0.00 C ATOM 253 O LEU A 17 35.399 35.963 11.652 1.00 0.00 O ATOM 254 CB LEU A 17 37.749 33.504 12.617 1.00 0.00 C ATOM 255 CG LEU A 17 37.768 33.495 14.160 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.694 32.044 14.649 1.00 0.00 C ATOM 257 CD2 LEU A 17 39.057 34.039 14.791 1.00 0.00 C ATOM 0 H LEU A 17 37.309 36.316 13.225 1.00 0.00 H new ATOM 0 HA LEU A 17 38.143 34.675 10.922 1.00 0.00 H new ATOM 0 HB2 LEU A 17 36.972 32.805 12.307 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.701 33.089 12.287 1.00 0.00 H new ATOM 0 HG LEU A 17 36.929 34.127 14.451 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.707 32.026 15.739 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.773 31.585 14.289 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.550 31.487 14.267 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.978 33.993 15.877 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.905 33.437 14.463 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.205 35.074 14.481 1.00 0.00 H new ATOM 269 N LEU A 18 35.663 34.168 10.356 1.00 0.00 N ATOM 270 CA LEU A 18 34.306 34.188 9.796 1.00 0.00 C ATOM 271 C LEU A 18 33.364 33.311 10.653 1.00 0.00 C ATOM 272 O LEU A 18 33.836 32.638 11.571 1.00 0.00 O ATOM 273 CB LEU A 18 34.431 33.819 8.304 1.00 0.00 C ATOM 274 CG LEU A 18 33.218 34.088 7.398 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.801 35.562 7.397 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.615 33.700 5.975 1.00 0.00 C ATOM 0 H LEU A 18 36.252 33.434 9.962 1.00 0.00 H new ATOM 0 HA LEU A 18 33.832 35.169 9.834 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.283 34.362 7.894 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.669 32.757 8.240 1.00 0.00 H new ATOM 0 HG LEU A 18 32.374 33.508 7.771 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.941 35.696 6.742 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.537 35.866 8.410 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.629 36.174 7.039 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.776 33.878 5.302 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.468 34.301 5.659 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.885 32.644 5.948 1.00 0.00 H new ATOM 288 N GLY A 19 32.050 33.335 10.405 1.00 0.00 N ATOM 289 CA GLY A 19 31.046 32.618 11.213 1.00 0.00 C ATOM 290 C GLY A 19 30.096 31.730 10.403 1.00 0.00 C ATOM 291 O GLY A 19 29.821 32.015 9.234 1.00 0.00 O ATOM 0 H GLY A 19 31.644 33.858 9.629 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.563 32.000 11.948 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.456 33.348 11.768 1.00 0.00 H new ATOM 295 N LYS A 20 29.580 30.670 11.041 1.00 0.00 N ATOM 296 CA LYS A 20 28.595 29.715 10.496 1.00 0.00 C ATOM 297 C LYS A 20 27.604 29.244 11.568 1.00 0.00 C ATOM 298 O LYS A 20 27.931 29.217 12.755 1.00 0.00 O ATOM 299 CB LYS A 20 29.315 28.555 9.771 1.00 0.00 C ATOM 300 CG LYS A 20 30.143 27.612 10.663 1.00 0.00 C ATOM 301 CD LYS A 20 29.305 26.440 11.193 1.00 0.00 C ATOM 302 CE LYS A 20 28.944 25.362 10.160 1.00 0.00 C ATOM 303 NZ LYS A 20 30.108 24.541 9.760 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.849 30.441 11.998 1.00 0.00 H new ATOM 0 HA LYS A 20 27.988 30.227 9.749 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.567 27.962 9.245 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.975 28.980 9.014 1.00 0.00 H new ATOM 0 HG2 LYS A 20 30.989 27.225 10.095 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.553 28.174 11.502 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.850 25.967 12.010 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.382 26.838 11.614 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.172 24.713 10.573 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.520 25.839 9.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.808 23.830 9.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.836 25.153 9.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.499 24.062 10.596 1.00 0.00 H new ATOM 317 N CYS A 21 26.410 28.815 11.154 1.00 0.00 N ATOM 318 CA CYS A 21 25.425 28.225 12.063 1.00 0.00 C ATOM 319 C CYS A 21 25.560 26.694 12.136 1.00 0.00 C ATOM 320 O CYS A 21 25.509 26.013 11.111 1.00 0.00 O ATOM 321 CB CYS A 21 24.008 28.599 11.614 1.00 0.00 C ATOM 322 SG CYS A 21 23.698 30.360 11.329 1.00 0.00 S ATOM 0 H CYS A 21 26.100 28.866 10.184 1.00 0.00 H new ATOM 0 HA CYS A 21 25.614 28.625 13.059 1.00 0.00 H new ATOM 0 HB2 CYS A 21 23.787 28.059 10.693 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.305 28.245 12.368 1.00 0.00 H new ATOM 327 N ILE A 22 25.670 26.142 13.348 1.00 0.00 N ATOM 328 CA ILE A 22 25.554 24.693 13.621 1.00 0.00 C ATOM 329 C ILE A 22 24.066 24.287 13.694 1.00 0.00 C ATOM 330 O ILE A 22 23.695 23.144 13.416 1.00 0.00 O ATOM 331 CB ILE A 22 26.331 24.381 14.927 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.843 24.363 14.609 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.893 23.072 15.612 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.762 24.240 15.833 1.00 0.00 C ATOM 0 H ILE A 22 25.846 26.694 14.188 1.00 0.00 H new ATOM 0 HA ILE A 22 25.993 24.104 12.816 1.00 0.00 H new ATOM 0 HB ILE A 22 26.101 25.167 15.646 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.047 23.531 13.935 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.097 25.277 14.073 1.00 0.00 H new ATOM 0 HG21 ILE A 22 26.480 22.921 16.518 1.00 0.00 H new ATOM 0 HG22 ILE A 22 24.836 23.133 15.871 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.053 22.235 14.933 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.802 24.236 15.508 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.594 25.085 16.501 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.543 23.312 16.360 1.00 0.00 H new ATOM 346 N GLY A 23 23.221 25.251 14.055 1.00 0.00 N ATOM 347 CA GLY A 23 21.782 25.164 14.283 1.00 0.00 C ATOM 348 C GLY A 23 21.356 26.520 14.830 1.00 0.00 C ATOM 349 O GLY A 23 21.566 27.540 14.173 1.00 0.00 O ATOM 0 H GLY A 23 23.559 26.201 14.209 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.254 24.934 13.357 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.547 24.368 14.990 1.00 0.00 H new ATOM 353 N GLU A 24 20.847 26.556 16.060 1.00 0.00 N ATOM 354 CA GLU A 24 20.687 27.814 16.806 1.00 0.00 C ATOM 355 C GLU A 24 22.064 28.351 17.265 1.00 0.00 C ATOM 356 O GLU A 24 22.238 29.564 17.429 1.00 0.00 O ATOM 357 CB GLU A 24 19.798 27.594 18.040 1.00 0.00 C ATOM 358 CG GLU A 24 18.363 27.150 17.708 1.00 0.00 C ATOM 359 CD GLU A 24 17.502 26.951 18.966 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.938 27.292 20.096 1.00 0.00 O ATOM 361 OE2 GLU A 24 16.387 26.391 18.859 1.00 0.00 O1- ATOM 0 H GLU A 24 20.536 25.728 16.567 1.00 0.00 H new ATOM 0 HA GLU A 24 20.218 28.542 16.144 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.261 26.842 18.679 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.757 28.519 18.615 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.895 27.896 17.066 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.396 26.218 17.143 1.00 0.00 H new ATOM 368 N LYS A 25 23.042 27.450 17.447 1.00 0.00 N ATOM 369 CA LYS A 25 24.439 27.712 17.817 1.00 0.00 C ATOM 370 C LYS A 25 25.207 28.382 16.671 1.00 0.00 C ATOM 371 O LYS A 25 25.218 27.871 15.549 1.00 0.00 O ATOM 372 CB LYS A 25 25.061 26.358 18.218 1.00 0.00 C ATOM 373 CG LYS A 25 26.568 26.318 18.532 1.00 0.00 C ATOM 374 CD LYS A 25 26.937 26.836 19.929 1.00 0.00 C ATOM 375 CE LYS A 25 28.400 26.474 20.232 1.00 0.00 C ATOM 376 NZ LYS A 25 28.727 26.588 21.673 1.00 0.00 N1+ ATOM 0 H LYS A 25 22.864 26.452 17.331 1.00 0.00 H new ATOM 0 HA LYS A 25 24.492 28.411 18.652 1.00 0.00 H new ATOM 0 HB2 LYS A 25 24.528 25.993 19.095 1.00 0.00 H new ATOM 0 HB3 LYS A 25 24.869 25.651 17.411 1.00 0.00 H new ATOM 0 HG2 LYS A 25 26.920 25.291 18.433 1.00 0.00 H new ATOM 0 HG3 LYS A 25 27.098 26.910 17.786 1.00 0.00 H new ATOM 0 HD2 LYS A 25 26.800 27.916 19.977 1.00 0.00 H new ATOM 0 HD3 LYS A 25 26.278 26.397 20.678 1.00 0.00 H new ATOM 0 HE2 LYS A 25 28.595 25.455 19.898 1.00 0.00 H new ATOM 0 HE3 LYS A 25 29.058 27.128 19.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 29.724 26.333 21.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 28.568 27.566 21.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 28.119 25.945 22.219 1.00 0.00 H new ATOM 390 N CYS A 26 25.872 29.496 16.969 1.00 0.00 N ATOM 391 CA CYS A 26 26.854 30.156 16.105 1.00 0.00 C ATOM 392 C CYS A 26 28.262 29.648 16.464 1.00 0.00 C ATOM 393 O CYS A 26 28.586 29.500 17.644 1.00 0.00 O ATOM 394 CB CYS A 26 26.738 31.677 16.298 1.00 0.00 C ATOM 395 SG CYS A 26 28.097 32.684 15.633 1.00 0.00 S ATOM 0 H CYS A 26 25.738 29.985 17.854 1.00 0.00 H new ATOM 0 HA CYS A 26 26.667 29.925 15.056 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.809 32.010 15.836 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.653 31.880 17.366 1.00 0.00 H new ATOM 400 N GLU A 27 29.110 29.393 15.470 1.00 0.00 N ATOM 401 CA GLU A 27 30.477 28.919 15.615 1.00 0.00 C ATOM 402 C GLU A 27 31.377 29.698 14.637 1.00 0.00 C ATOM 403 O GLU A 27 30.956 30.026 13.524 1.00 0.00 O ATOM 404 CB GLU A 27 30.411 27.403 15.372 1.00 0.00 C ATOM 405 CG GLU A 27 31.608 26.749 14.696 1.00 0.00 C ATOM 406 CD GLU A 27 32.716 26.308 15.664 1.00 0.00 C ATOM 407 OE1 GLU A 27 33.362 25.265 15.388 1.00 0.00 O ATOM 408 OE2 GLU A 27 32.995 26.989 16.682 1.00 0.00 O1- ATOM 0 H GLU A 27 28.845 29.519 14.493 1.00 0.00 H new ATOM 0 HA GLU A 27 30.916 29.090 16.598 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.259 26.914 16.334 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.528 27.197 14.767 1.00 0.00 H new ATOM 0 HG2 GLU A 27 31.264 25.880 14.135 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.029 27.448 13.974 1.00 0.00 H new ATOM 415 N CYS A 28 32.616 29.988 15.041 1.00 0.00 N ATOM 416 CA CYS A 28 33.575 30.741 14.236 1.00 0.00 C ATOM 417 C CYS A 28 34.630 29.823 13.594 1.00 0.00 C ATOM 418 O CYS A 28 34.970 28.770 14.139 1.00 0.00 O ATOM 419 CB CYS A 28 34.210 31.843 15.094 1.00 0.00 C ATOM 420 SG CYS A 28 33.049 32.951 15.939 1.00 0.00 S ATOM 0 H CYS A 28 32.984 29.702 15.948 1.00 0.00 H new ATOM 0 HA CYS A 28 33.045 31.212 13.408 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.846 31.373 15.844 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.859 32.444 14.458 1.00 0.00 H new ATOM 425 N VAL A 29 35.170 30.226 12.439 1.00 0.00 N ATOM 426 CA VAL A 29 36.083 29.405 11.620 1.00 0.00 C ATOM 427 C VAL A 29 37.515 29.968 11.540 1.00 0.00 C ATOM 428 O VAL A 29 37.764 30.927 10.802 1.00 0.00 O ATOM 429 CB VAL A 29 35.506 29.175 10.209 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.337 28.183 10.265 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.031 30.450 9.494 1.00 0.00 C ATOM 0 H VAL A 29 34.985 31.145 12.036 1.00 0.00 H new ATOM 0 HA VAL A 29 36.162 28.446 12.132 1.00 0.00 H new ATOM 0 HB VAL A 29 36.338 28.778 9.628 1.00 0.00 H new ATOM 0 HG11 VAL A 29 33.940 28.031 9.261 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.686 27.231 10.665 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.553 28.581 10.909 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.641 30.191 8.509 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.246 30.926 10.082 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.869 31.139 9.383 1.00 0.00 H new ATOM 441 N PRO A 30 38.519 29.358 12.202 1.00 0.00 N ATOM 442 CA PRO A 30 39.938 29.688 12.010 1.00 0.00 C ATOM 443 C PRO A 30 40.500 29.135 10.676 1.00 0.00 C ATOM 444 O PRO A 30 41.621 28.625 10.602 1.00 0.00 O ATOM 445 CB PRO A 30 40.634 29.158 13.268 1.00 0.00 C ATOM 446 CG PRO A 30 39.814 27.915 13.607 1.00 0.00 C ATOM 447 CD PRO A 30 38.390 28.325 13.224 1.00 0.00 C ATOM 0 HA PRO A 30 40.110 30.759 11.905 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.680 28.914 13.080 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.617 29.887 14.078 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.149 27.045 13.043 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.889 27.658 14.664 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.829 27.471 12.844 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.848 28.702 14.091 1.00 0.00 H new ATOM 455 N TYR A 31 39.696 29.185 9.609 1.00 0.00 N ATOM 456 CA TYR A 31 40.059 28.835 8.229 1.00 0.00 C ATOM 457 C TYR A 31 40.948 29.911 7.604 1.00 0.00 C ATOM 458 O TYR A 31 41.845 29.533 6.816 1.00 0.00 O ATOM 459 CB TYR A 31 38.785 28.610 7.391 1.00 0.00 C ATOM 460 CG TYR A 31 37.855 27.464 7.780 1.00 0.00 C ATOM 461 CD1 TYR A 31 38.178 26.530 8.789 1.00 0.00 C ATOM 462 CD2 TYR A 31 36.624 27.347 7.103 1.00 0.00 C ATOM 463 CE1 TYR A 31 37.277 25.494 9.114 1.00 0.00 C ATOM 464 CE2 TYR A 31 35.721 26.314 7.425 1.00 0.00 C ATOM 465 CZ TYR A 31 36.050 25.380 8.430 1.00 0.00 C ATOM 466 OH TYR A 31 35.214 24.352 8.727 1.00 0.00 O ATOM 467 OXT TYR A 31 40.795 31.109 7.936 1.00 0.00 O1- ATOM 0 H TYR A 31 38.725 29.486 9.687 1.00 0.00 H new ATOM 0 HA TYR A 31 40.632 27.908 8.244 1.00 0.00 H new ATOM 0 HB2 TYR A 31 38.204 29.532 7.415 1.00 0.00 H new ATOM 0 HB3 TYR A 31 39.091 28.453 6.357 1.00 0.00 H new ATOM 0 HD1 TYR A 31 39.119 26.609 9.314 1.00 0.00 H new ATOM 0 HD2 TYR A 31 36.370 28.057 6.329 1.00 0.00 H new ATOM 0 HE1 TYR A 31 37.528 24.786 9.890 1.00 0.00 H new ATOM 0 HE2 TYR A 31 34.779 26.237 6.903 1.00 0.00 H new ATOM 0 HH TYR A 31 34.410 24.413 8.171 1.00 0.00 H new TER 477 TYR A 31