USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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+ 140:sc= 0.0413 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 83:sc= 1.19 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 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.554 24.730 16.489 1.00 0.00 N ATOM 2 CA ALA A 1 12.830 26.034 17.116 1.00 0.00 C ATOM 3 C ALA A 1 14.326 26.324 17.085 1.00 0.00 C ATOM 4 O ALA A 1 15.135 25.408 17.257 1.00 0.00 O ATOM 5 CB ALA A 1 12.283 26.101 18.547 1.00 0.00 C ATOM 0 H1 ALA A 1 11.822 24.231 17.034 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.221 24.877 15.515 1.00 0.00 H new ATOM 0 H3 ALA A 1 13.424 24.160 16.475 1.00 0.00 H new ATOM 0 HA ALA A 1 12.314 26.803 16.541 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.506 27.078 18.976 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.204 25.949 18.531 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.750 25.324 19.152 1.00 0.00 H new ATOM 13 N PHE A 2 14.712 27.590 16.890 1.00 0.00 N ATOM 14 CA PHE A 2 16.123 27.994 16.890 1.00 0.00 C ATOM 15 C PHE A 2 16.817 27.680 18.228 1.00 0.00 C ATOM 16 O PHE A 2 16.193 27.671 19.292 1.00 0.00 O ATOM 17 CB PHE A 2 16.262 29.483 16.534 1.00 0.00 C ATOM 18 CG PHE A 2 15.729 29.877 15.165 1.00 0.00 C ATOM 19 CD1 PHE A 2 16.283 29.319 13.996 1.00 0.00 C ATOM 20 CD2 PHE A 2 14.699 30.826 15.048 1.00 0.00 C ATOM 21 CE1 PHE A 2 15.782 29.674 12.731 1.00 0.00 C ATOM 22 CE2 PHE A 2 14.202 31.194 13.781 1.00 0.00 C ATOM 23 CZ PHE A 2 14.735 30.609 12.623 1.00 0.00 C ATOM 0 H PHE A 2 14.061 28.358 16.729 1.00 0.00 H new ATOM 0 HA PHE A 2 16.628 27.406 16.124 1.00 0.00 H new ATOM 0 HB2 PHE A 2 15.742 30.071 17.291 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.316 29.755 16.587 1.00 0.00 H new ATOM 0 HD1 PHE A 2 17.098 28.614 14.072 1.00 0.00 H new ATOM 0 HD2 PHE A 2 14.284 31.278 15.937 1.00 0.00 H new ATOM 0 HE1 PHE A 2 16.201 29.229 11.841 1.00 0.00 H new ATOM 0 HE2 PHE A 2 13.412 31.926 13.702 1.00 0.00 H new ATOM 0 HZ PHE A 2 14.344 30.875 11.652 1.00 0.00 H new ATOM 33 N CYS A 3 18.119 27.408 18.166 1.00 0.00 N ATOM 34 CA CYS A 3 18.965 27.180 19.335 1.00 0.00 C ATOM 35 C CYS A 3 19.243 28.500 20.084 1.00 0.00 C ATOM 36 O CYS A 3 19.248 29.582 19.482 1.00 0.00 O ATOM 37 CB CYS A 3 20.226 26.453 18.839 1.00 0.00 C ATOM 38 SG CYS A 3 21.594 26.176 19.996 1.00 0.00 S ATOM 0 H CYS A 3 18.625 27.339 17.283 1.00 0.00 H new ATOM 0 HA CYS A 3 18.474 26.552 20.078 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.916 25.480 18.457 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.620 27.017 17.993 1.00 0.00 H new ATOM 43 N ASN A 4 19.487 28.420 21.395 1.00 0.00 N ATOM 44 CA ASN A 4 19.816 29.557 22.260 1.00 0.00 C ATOM 45 C ASN A 4 21.212 29.360 22.870 1.00 0.00 C ATOM 46 O ASN A 4 21.415 28.562 23.789 1.00 0.00 O ATOM 47 CB ASN A 4 18.695 29.756 23.292 1.00 0.00 C ATOM 48 CG ASN A 4 17.435 30.267 22.613 1.00 0.00 C ATOM 49 OD1 ASN A 4 17.334 31.432 22.259 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.467 29.419 22.373 1.00 0.00 N ATOM 0 H ASN A 4 19.460 27.534 21.900 1.00 0.00 H new ATOM 0 HA ASN A 4 19.870 30.483 21.688 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.486 28.813 23.798 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.017 30.464 24.056 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.625 29.730 21.889 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.555 28.447 22.670 1.00 0.00 H new ATOM 57 N LEU A 5 22.192 30.092 22.332 1.00 0.00 N ATOM 58 CA LEU A 5 23.617 29.890 22.596 1.00 0.00 C ATOM 59 C LEU A 5 23.985 29.954 24.087 1.00 0.00 C ATOM 60 O LEU A 5 24.763 29.124 24.555 1.00 0.00 O ATOM 61 CB LEU A 5 24.404 30.912 21.754 1.00 0.00 C ATOM 62 CG LEU A 5 25.937 30.783 21.847 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.439 29.435 21.320 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.588 31.886 21.013 1.00 0.00 C ATOM 0 H LEU A 5 22.010 30.860 21.685 1.00 0.00 H new ATOM 0 HA LEU A 5 23.886 28.875 22.303 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.107 30.807 20.710 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.118 31.916 22.067 1.00 0.00 H new ATOM 0 HG LEU A 5 26.204 30.866 22.900 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.525 29.392 21.406 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.996 28.628 21.904 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.154 29.324 20.274 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.673 31.798 21.076 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.276 31.788 19.973 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.280 32.860 21.394 1.00 0.00 H new ATOM 76 N ARG A 6 23.386 30.871 24.857 1.00 0.00 N ATOM 77 CA ARG A 6 23.682 31.036 26.294 1.00 0.00 C ATOM 78 C ARG A 6 23.238 29.836 27.132 1.00 0.00 C ATOM 79 O ARG A 6 23.945 29.448 28.064 1.00 0.00 O ATOM 80 CB ARG A 6 23.083 32.350 26.812 1.00 0.00 C ATOM 81 CG ARG A 6 23.736 33.537 26.083 1.00 0.00 C ATOM 82 CD ARG A 6 23.464 34.866 26.781 1.00 0.00 C ATOM 83 NE ARG A 6 22.059 35.283 26.671 1.00 0.00 N ATOM 84 CZ ARG A 6 21.609 36.509 26.891 1.00 0.00 C ATOM 85 NH1 ARG A 6 22.363 37.487 27.302 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 20.362 36.807 26.710 1.00 0.00 N ATOM 0 H ARG A 6 22.683 31.521 24.506 1.00 0.00 H new ATOM 0 HA ARG A 6 24.766 31.085 26.402 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.005 32.359 26.650 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.245 32.437 27.886 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.812 33.375 26.021 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.362 33.583 25.060 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.733 34.781 27.834 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.103 35.637 26.350 1.00 0.00 H new ATOM 0 HE ARG A 6 21.377 34.573 26.404 1.00 0.00 H new ATOM 0 HH11 ARG A 6 23.356 37.329 27.471 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.961 38.412 27.455 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.708 36.092 26.393 1.00 0.00 H new ATOM 0 HH22 ARG A 6 20.034 37.757 26.885 1.00 0.00 H new ATOM 100 N ARG A 7 22.112 29.216 26.758 1.00 0.00 N ATOM 101 CA ARG A 7 21.550 27.996 27.371 1.00 0.00 C ATOM 102 C ARG A 7 22.317 26.733 26.965 1.00 0.00 C ATOM 103 O ARG A 7 22.509 25.834 27.785 1.00 0.00 O ATOM 104 CB ARG A 7 20.056 27.910 27.010 1.00 0.00 C ATOM 105 CG ARG A 7 19.263 28.994 27.758 1.00 0.00 C ATOM 106 CD ARG A 7 17.763 28.966 27.446 1.00 0.00 C ATOM 107 NE ARG A 7 17.070 30.024 28.200 1.00 0.00 N ATOM 108 CZ ARG A 7 15.771 30.222 28.298 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.884 29.492 27.694 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.313 31.193 29.019 1.00 0.00 N ATOM 0 H ARG A 7 21.540 29.562 25.988 1.00 0.00 H new ATOM 0 HA ARG A 7 21.656 28.060 28.454 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.927 28.032 25.935 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.669 26.924 27.267 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.407 28.866 28.831 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.664 29.974 27.497 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.603 29.106 26.377 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.348 27.992 27.705 1.00 0.00 H new ATOM 0 HE ARG A 7 17.665 30.680 28.706 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.180 28.714 27.104 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.891 29.696 27.810 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.958 31.809 29.514 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.307 31.343 29.092 1.00 0.00 H new ATOM 124 N CYS A 8 22.837 26.709 25.740 1.00 0.00 N ATOM 125 CA CYS A 8 23.754 25.676 25.265 1.00 0.00 C ATOM 126 C CYS A 8 25.083 25.720 26.048 1.00 0.00 C ATOM 127 O CYS A 8 25.470 24.736 26.674 1.00 0.00 O ATOM 128 CB CYS A 8 23.929 25.858 23.748 1.00 0.00 C ATOM 129 SG CYS A 8 25.024 24.676 22.923 1.00 0.00 S ATOM 0 H CYS A 8 22.629 27.419 25.038 1.00 0.00 H new ATOM 0 HA CYS A 8 23.349 24.680 25.444 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.946 25.799 23.280 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.309 26.863 23.565 1.00 0.00 H new ATOM 134 N GLU A 9 25.731 26.889 26.116 1.00 0.00 N ATOM 135 CA GLU A 9 26.975 27.122 26.866 1.00 0.00 C ATOM 136 C GLU A 9 26.871 26.747 28.354 1.00 0.00 C ATOM 137 O GLU A 9 27.711 25.994 28.852 1.00 0.00 O ATOM 138 CB GLU A 9 27.360 28.603 26.731 1.00 0.00 C ATOM 139 CG GLU A 9 27.950 28.968 25.360 1.00 0.00 C ATOM 140 CD GLU A 9 29.482 28.880 25.326 1.00 0.00 C ATOM 141 OE1 GLU A 9 30.060 27.911 25.871 1.00 0.00 O ATOM 142 OE2 GLU A 9 30.131 29.777 24.729 1.00 0.00 O1- ATOM 0 H GLU A 9 25.396 27.725 25.637 1.00 0.00 H new ATOM 0 HA GLU A 9 27.740 26.473 26.439 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.477 29.216 26.911 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.085 28.852 27.506 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.536 28.302 24.603 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.643 29.980 25.096 1.00 0.00 H new ATOM 149 N LEU A 10 25.823 27.200 29.061 1.00 0.00 N ATOM 150 CA LEU A 10 25.668 26.909 30.500 1.00 0.00 C ATOM 151 C LEU A 10 25.435 25.415 30.777 1.00 0.00 C ATOM 152 O LEU A 10 25.790 24.910 31.845 1.00 0.00 O ATOM 153 CB LEU A 10 24.609 27.842 31.123 1.00 0.00 C ATOM 154 CG LEU A 10 23.127 27.449 30.977 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.656 26.481 32.065 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.239 28.692 31.087 1.00 0.00 C ATOM 0 H LEU A 10 25.073 27.766 28.664 1.00 0.00 H new ATOM 0 HA LEU A 10 26.610 27.128 31.002 1.00 0.00 H new ATOM 0 HB2 LEU A 10 24.828 27.933 32.187 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.737 28.832 30.686 1.00 0.00 H new ATOM 0 HG LEU A 10 23.044 26.967 30.003 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.604 26.241 31.908 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.247 25.566 32.019 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.781 26.945 33.043 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.193 28.403 30.982 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.390 29.162 32.059 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.501 29.397 30.298 1.00 0.00 H new ATOM 168 N SER A 11 24.870 24.702 29.801 1.00 0.00 N ATOM 169 CA SER A 11 24.706 23.244 29.840 1.00 0.00 C ATOM 170 C SER A 11 26.032 22.508 29.593 1.00 0.00 C ATOM 171 O SER A 11 26.359 21.585 30.344 1.00 0.00 O ATOM 172 CB SER A 11 23.628 22.801 28.843 1.00 0.00 C ATOM 173 OG SER A 11 22.397 23.437 29.152 1.00 0.00 O ATOM 0 H SER A 11 24.507 25.126 28.947 1.00 0.00 H new ATOM 0 HA SER A 11 24.380 22.973 30.844 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.933 23.053 27.827 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.508 21.718 28.880 1.00 0.00 H new ATOM 0 HG SER A 11 22.383 24.333 28.754 1.00 0.00 H new ATOM 179 N CYS A 12 26.845 22.942 28.621 1.00 0.00 N ATOM 180 CA CYS A 12 28.170 22.367 28.335 1.00 0.00 C ATOM 181 C CYS A 12 29.184 22.631 29.470 1.00 0.00 C ATOM 182 O CYS A 12 30.079 21.812 29.709 1.00 0.00 O ATOM 183 CB CYS A 12 28.690 22.895 26.988 1.00 0.00 C ATOM 184 SG CYS A 12 27.574 22.650 25.579 1.00 0.00 S ATOM 0 H CYS A 12 26.599 23.714 28.001 1.00 0.00 H new ATOM 0 HA CYS A 12 28.057 21.285 28.272 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.894 23.961 27.088 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.640 22.408 26.767 1.00 0.00 H new ATOM 189 N ARG A 13 28.976 23.705 30.251 1.00 0.00 N ATOM 190 CA ARG A 13 29.703 24.027 31.496 1.00 0.00 C ATOM 191 C ARG A 13 29.760 22.871 32.495 1.00 0.00 C ATOM 192 O ARG A 13 30.753 22.702 33.202 1.00 0.00 O ATOM 193 CB ARG A 13 29.033 25.243 32.172 1.00 0.00 C ATOM 194 CG ARG A 13 30.039 26.248 32.758 1.00 0.00 C ATOM 195 CD ARG A 13 30.330 27.382 31.766 1.00 0.00 C ATOM 196 NE ARG A 13 30.866 26.881 30.487 1.00 0.00 N ATOM 197 CZ ARG A 13 30.673 27.420 29.300 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.117 28.585 29.145 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 31.030 26.792 28.226 1.00 0.00 N ATOM 0 H ARG A 13 28.268 24.403 30.024 1.00 0.00 H new ATOM 0 HA ARG A 13 30.732 24.243 31.208 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.404 25.753 31.443 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.377 24.891 32.968 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.644 26.664 33.685 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.967 25.734 33.009 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.414 27.943 31.579 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.044 28.076 32.210 1.00 0.00 H new ATOM 0 HE ARG A 13 31.440 26.039 30.524 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.812 29.117 29.960 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.986 28.967 28.208 1.00 0.00 H new ATOM 0 HH21 ARG A 13 31.465 25.872 28.294 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.876 27.217 27.312 1.00 0.00 H new ATOM 213 N SER A 14 28.705 22.056 32.531 1.00 0.00 N ATOM 214 CA SER A 14 28.616 20.870 33.394 1.00 0.00 C ATOM 215 C SER A 14 29.556 19.739 32.940 1.00 0.00 C ATOM 216 O SER A 14 30.131 19.038 33.776 1.00 0.00 O ATOM 217 CB SER A 14 27.153 20.426 33.433 1.00 0.00 C ATOM 218 OG SER A 14 26.946 19.254 34.200 1.00 0.00 O ATOM 0 H SER A 14 27.876 22.200 31.955 1.00 0.00 H new ATOM 0 HA SER A 14 28.951 21.126 34.399 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.546 21.233 33.843 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.806 20.252 32.415 1.00 0.00 H new ATOM 0 HG SER A 14 25.994 19.020 34.190 1.00 0.00 H new ATOM 224 N LEU A 15 29.788 19.592 31.629 1.00 0.00 N ATOM 225 CA LEU A 15 30.740 18.615 31.075 1.00 0.00 C ATOM 226 C LEU A 15 32.203 19.048 31.272 1.00 0.00 C ATOM 227 O LEU A 15 33.080 18.188 31.378 1.00 0.00 O ATOM 228 CB LEU A 15 30.500 18.402 29.567 1.00 0.00 C ATOM 229 CG LEU A 15 29.051 18.305 29.075 1.00 0.00 C ATOM 230 CD1 LEU A 15 29.038 18.016 27.577 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.256 17.212 29.791 1.00 0.00 C ATOM 0 H LEU A 15 29.318 20.151 30.917 1.00 0.00 H new ATOM 0 HA LEU A 15 30.569 17.687 31.620 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.979 19.223 29.033 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.014 17.487 29.273 1.00 0.00 H new ATOM 0 HG LEU A 15 28.577 19.262 29.294 1.00 0.00 H new ATOM 0 HD11 LEU A 15 28.007 17.947 27.229 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.547 18.821 27.047 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.550 17.073 27.384 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.238 17.189 29.403 1.00 0.00 H new ATOM 0 HD22 LEU A 15 28.731 16.246 29.621 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.232 17.421 30.860 1.00 0.00 H new ATOM 243 N GLY A 16 32.445 20.367 31.304 1.00 0.00 N ATOM 244 CA GLY A 16 33.770 20.997 31.353 1.00 0.00 C ATOM 245 C GLY A 16 34.255 21.562 30.008 1.00 0.00 C ATOM 246 O GLY A 16 35.461 21.515 29.739 1.00 0.00 O ATOM 0 H GLY A 16 31.689 21.052 31.296 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.748 21.804 32.085 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.494 20.264 31.708 1.00 0.00 H new ATOM 250 N LEU A 17 33.346 22.028 29.136 1.00 0.00 N ATOM 251 CA LEU A 17 33.671 22.514 27.781 1.00 0.00 C ATOM 252 C LEU A 17 32.696 23.586 27.227 1.00 0.00 C ATOM 253 O LEU A 17 31.688 23.923 27.853 1.00 0.00 O ATOM 254 CB LEU A 17 33.832 21.313 26.820 1.00 0.00 C ATOM 255 CG LEU A 17 32.818 20.163 26.972 1.00 0.00 C ATOM 256 CD1 LEU A 17 32.330 19.671 25.617 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.463 18.950 27.637 1.00 0.00 C ATOM 0 H LEU A 17 32.351 22.079 29.353 1.00 0.00 H new ATOM 0 HA LEU A 17 34.621 23.043 27.858 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.773 21.686 25.797 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.833 20.903 26.953 1.00 0.00 H new ATOM 0 HG LEU A 17 31.998 20.564 27.569 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.616 18.860 25.760 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.846 20.490 25.085 1.00 0.00 H new ATOM 0 HD13 LEU A 17 33.177 19.310 25.034 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.726 18.153 27.732 1.00 0.00 H new ATOM 0 HD22 LEU A 17 34.297 18.602 27.028 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.827 19.228 28.626 1.00 0.00 H new ATOM 269 N LEU A 18 33.019 24.150 26.054 1.00 0.00 N ATOM 270 CA LEU A 18 32.217 25.167 25.358 1.00 0.00 C ATOM 271 C LEU A 18 31.022 24.579 24.590 1.00 0.00 C ATOM 272 O LEU A 18 31.060 23.433 24.130 1.00 0.00 O ATOM 273 CB LEU A 18 33.119 26.081 24.498 1.00 0.00 C ATOM 274 CG LEU A 18 33.561 25.540 23.122 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.591 25.917 21.995 1.00 0.00 C ATOM 276 CD2 LEU A 18 34.928 26.116 22.744 1.00 0.00 C ATOM 0 H LEU A 18 33.870 23.904 25.549 1.00 0.00 H new ATOM 0 HA LEU A 18 31.757 25.798 26.119 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.592 27.022 24.338 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.015 26.311 25.075 1.00 0.00 H new ATOM 0 HG LEU A 18 33.590 24.455 23.222 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.954 25.509 21.051 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.604 25.508 22.212 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.525 27.002 21.920 1.00 0.00 H new ATOM 0 HD21 LEU A 18 35.230 25.728 21.771 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.864 27.203 22.697 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.664 25.828 23.494 1.00 0.00 H new ATOM 288 N GLY A 19 29.975 25.392 24.434 1.00 0.00 N ATOM 289 CA GLY A 19 28.779 25.085 23.643 1.00 0.00 C ATOM 290 C GLY A 19 28.631 25.957 22.391 1.00 0.00 C ATOM 291 O GLY A 19 29.044 27.119 22.374 1.00 0.00 O ATOM 0 H GLY A 19 29.934 26.314 24.869 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.810 24.037 23.344 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.896 25.211 24.270 1.00 0.00 H new ATOM 295 N LYS A 20 28.019 25.399 21.342 1.00 0.00 N ATOM 296 CA LYS A 20 27.741 26.069 20.060 1.00 0.00 C ATOM 297 C LYS A 20 26.424 25.602 19.431 1.00 0.00 C ATOM 298 O LYS A 20 26.068 24.429 19.512 1.00 0.00 O ATOM 299 CB LYS A 20 28.935 25.904 19.101 1.00 0.00 C ATOM 300 CG LYS A 20 29.356 24.444 18.836 1.00 0.00 C ATOM 301 CD LYS A 20 30.568 24.366 17.900 1.00 0.00 C ATOM 302 CE LYS A 20 30.191 24.683 16.447 1.00 0.00 C ATOM 303 NZ LYS A 20 31.391 24.965 15.632 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.690 24.434 21.359 1.00 0.00 H new ATOM 0 HA LYS A 20 27.613 27.133 20.260 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.686 26.374 18.149 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.789 26.445 19.510 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.594 23.956 19.781 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.521 23.898 18.397 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.333 25.066 18.237 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.003 23.368 17.953 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.647 23.842 16.018 1.00 0.00 H new ATOM 0 HE3 LYS A 20 29.521 25.542 16.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.105 25.176 14.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.896 25.783 16.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.018 24.135 15.638 1.00 0.00 H new ATOM 317 N CYS A 21 25.712 26.518 18.777 1.00 0.00 N ATOM 318 CA CYS A 21 24.509 26.227 17.997 1.00 0.00 C ATOM 319 C CYS A 21 24.857 25.905 16.532 1.00 0.00 C ATOM 320 O CYS A 21 25.634 26.637 15.907 1.00 0.00 O ATOM 321 CB CYS A 21 23.574 27.440 18.071 1.00 0.00 C ATOM 322 SG CYS A 21 22.824 27.770 19.688 1.00 0.00 S ATOM 0 H CYS A 21 25.961 27.507 18.774 1.00 0.00 H new ATOM 0 HA CYS A 21 24.016 25.349 18.413 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.134 28.324 17.765 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.774 27.302 17.343 1.00 0.00 H new ATOM 327 N ILE A 22 24.274 24.837 15.979 1.00 0.00 N ATOM 328 CA ILE A 22 24.425 24.389 14.588 1.00 0.00 C ATOM 329 C ILE A 22 23.197 23.566 14.142 1.00 0.00 C ATOM 330 O ILE A 22 22.757 22.668 14.858 1.00 0.00 O ATOM 331 CB ILE A 22 25.755 23.605 14.462 1.00 0.00 C ATOM 332 CG1 ILE A 22 25.972 23.115 13.016 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.884 22.432 15.462 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.333 22.436 12.848 1.00 0.00 C ATOM 0 H ILE A 22 23.653 24.230 16.514 1.00 0.00 H new ATOM 0 HA ILE A 22 24.471 25.245 13.915 1.00 0.00 H new ATOM 0 HB ILE A 22 26.542 24.312 14.722 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.181 22.416 12.746 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.899 23.959 12.331 1.00 0.00 H new ATOM 0 HG21 ILE A 22 26.840 21.931 15.314 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.829 22.815 16.481 1.00 0.00 H new ATOM 0 HG23 ILE A 22 25.073 21.722 15.297 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.449 22.104 11.816 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.125 23.143 13.093 1.00 0.00 H new ATOM 0 HD13 ILE A 22 27.395 21.576 13.515 1.00 0.00 H new ATOM 346 N GLY A 23 22.615 23.848 12.970 1.00 0.00 N ATOM 347 CA GLY A 23 21.479 23.083 12.420 1.00 0.00 C ATOM 348 C GLY A 23 20.207 23.107 13.291 1.00 0.00 C ATOM 349 O GLY A 23 19.526 22.088 13.427 1.00 0.00 O ATOM 0 H GLY A 23 22.917 24.616 12.370 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.236 23.478 11.434 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.789 22.047 12.281 1.00 0.00 H new ATOM 353 N GLU A 24 19.920 24.252 13.923 1.00 0.00 N ATOM 354 CA GLU A 24 18.856 24.434 14.923 1.00 0.00 C ATOM 355 C GLU A 24 18.993 23.525 16.168 1.00 0.00 C ATOM 356 O GLU A 24 17.992 23.161 16.791 1.00 0.00 O ATOM 357 CB GLU A 24 17.453 24.415 14.275 1.00 0.00 C ATOM 358 CG GLU A 24 17.231 25.542 13.256 1.00 0.00 C ATOM 359 CD GLU A 24 17.831 25.250 11.876 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.326 24.335 11.172 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.772 25.981 11.473 1.00 0.00 O1- ATOM 0 H GLU A 24 20.441 25.111 13.746 1.00 0.00 H new ATOM 0 HA GLU A 24 18.989 25.436 15.331 1.00 0.00 H new ATOM 0 HB2 GLU A 24 17.303 23.455 13.781 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.699 24.491 15.058 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.161 25.717 13.148 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.666 26.463 13.645 1.00 0.00 H new ATOM 368 N GLU A 25 20.222 23.148 16.546 1.00 0.00 N ATOM 369 CA GLU A 25 20.501 22.330 17.736 1.00 0.00 C ATOM 370 C GLU A 25 21.856 22.661 18.402 1.00 0.00 C ATOM 371 O GLU A 25 22.824 23.037 17.734 1.00 0.00 O ATOM 372 CB GLU A 25 20.391 20.843 17.345 1.00 0.00 C ATOM 373 CG GLU A 25 20.485 19.852 18.511 1.00 0.00 C ATOM 374 CD GLU A 25 19.402 20.117 19.559 1.00 0.00 C ATOM 375 OE1 GLU A 25 18.336 19.460 19.499 1.00 0.00 O ATOM 376 OE2 GLU A 25 19.583 20.998 20.435 1.00 0.00 O1- ATOM 0 H GLU A 25 21.062 23.406 16.028 1.00 0.00 H new ATOM 0 HA GLU A 25 19.758 22.564 18.498 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.441 20.688 16.833 1.00 0.00 H new ATOM 0 HB3 GLU A 25 21.180 20.613 16.629 1.00 0.00 H new ATOM 0 HG2 GLU A 25 20.387 18.834 18.134 1.00 0.00 H new ATOM 0 HG3 GLU A 25 21.468 19.927 18.975 1.00 0.00 H new ATOM 383 N CYS A 26 21.945 22.480 19.719 1.00 0.00 N ATOM 384 CA CYS A 26 23.165 22.644 20.510 1.00 0.00 C ATOM 385 C CYS A 26 24.130 21.451 20.369 1.00 0.00 C ATOM 386 O CYS A 26 23.718 20.286 20.383 1.00 0.00 O ATOM 387 CB CYS A 26 22.751 22.849 21.974 1.00 0.00 C ATOM 388 SG CYS A 26 24.088 22.890 23.196 1.00 0.00 S ATOM 0 H CYS A 26 21.142 22.206 20.285 1.00 0.00 H new ATOM 0 HA CYS A 26 23.714 23.510 20.140 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.197 23.785 22.044 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.063 22.050 22.249 1.00 0.00 H new ATOM 393 N LYS A 27 25.435 21.740 20.323 1.00 0.00 N ATOM 394 CA LYS A 27 26.545 20.778 20.419 1.00 0.00 C ATOM 395 C LYS A 27 27.611 21.306 21.384 1.00 0.00 C ATOM 396 O LYS A 27 27.975 22.479 21.309 1.00 0.00 O ATOM 397 CB LYS A 27 27.111 20.544 19.007 1.00 0.00 C ATOM 398 CG LYS A 27 28.230 19.491 18.976 1.00 0.00 C ATOM 399 CD LYS A 27 28.983 19.480 17.641 1.00 0.00 C ATOM 400 CE LYS A 27 28.145 18.943 16.473 1.00 0.00 C ATOM 401 NZ LYS A 27 28.927 18.988 15.217 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.765 22.699 20.212 1.00 0.00 H new ATOM 0 HA LYS A 27 26.196 19.825 20.816 1.00 0.00 H new ATOM 0 HB2 LYS A 27 26.304 20.228 18.346 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.495 21.486 18.615 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.933 19.688 19.785 1.00 0.00 H new ATOM 0 HG3 LYS A 27 27.803 18.505 19.158 1.00 0.00 H new ATOM 0 HD2 LYS A 27 29.310 20.494 17.408 1.00 0.00 H new ATOM 0 HD3 LYS A 27 29.881 18.871 17.744 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.835 17.919 16.680 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.237 19.536 16.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 28.348 18.622 14.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 29.202 19.970 15.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 29.781 18.404 15.319 1.00 0.00 H new ATOM 415 N CYS A 28 28.145 20.454 22.262 1.00 0.00 N ATOM 416 CA CYS A 28 29.316 20.781 23.088 1.00 0.00 C ATOM 417 C CYS A 28 30.620 20.221 22.474 1.00 0.00 C ATOM 418 O CYS A 28 30.630 19.086 21.974 1.00 0.00 O ATOM 419 CB CYS A 28 29.107 20.277 24.524 1.00 0.00 C ATOM 420 SG CYS A 28 27.521 20.643 25.307 1.00 0.00 S ATOM 0 H CYS A 28 27.779 19.516 22.423 1.00 0.00 H new ATOM 0 HA CYS A 28 29.422 21.865 23.117 1.00 0.00 H new ATOM 0 HB2 CYS A 28 29.242 19.195 24.525 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.896 20.697 25.147 1.00 0.00 H new ATOM 425 N VAL A 29 31.723 20.983 22.519 1.00 0.00 N ATOM 426 CA VAL A 29 33.032 20.574 21.958 1.00 0.00 C ATOM 427 C VAL A 29 34.219 20.925 22.875 1.00 0.00 C ATOM 428 O VAL A 29 34.293 22.031 23.410 1.00 0.00 O ATOM 429 CB VAL A 29 33.260 21.129 20.533 1.00 0.00 C ATOM 430 CG1 VAL A 29 32.250 20.556 19.531 1.00 0.00 C ATOM 431 CG2 VAL A 29 33.206 22.659 20.436 1.00 0.00 C ATOM 0 H VAL A 29 31.738 21.908 22.948 1.00 0.00 H new ATOM 0 HA VAL A 29 32.988 19.487 21.892 1.00 0.00 H new ATOM 0 HB VAL A 29 34.273 20.810 20.286 1.00 0.00 H new ATOM 0 HG11 VAL A 29 32.444 20.971 18.542 1.00 0.00 H new ATOM 0 HG12 VAL A 29 32.348 19.471 19.495 1.00 0.00 H new ATOM 0 HG13 VAL A 29 31.239 20.819 19.843 1.00 0.00 H new ATOM 0 HG21 VAL A 29 33.376 22.964 19.403 1.00 0.00 H new ATOM 0 HG22 VAL A 29 32.227 23.010 20.762 1.00 0.00 H new ATOM 0 HG23 VAL A 29 33.977 23.091 21.074 1.00 0.00 H new ATOM 441 N TYR A 30 35.154 19.980 23.052 1.00 0.00 N ATOM 442 CA TYR A 30 36.396 20.148 23.827 1.00 0.00 C ATOM 443 C TYR A 30 37.349 21.185 23.212 1.00 0.00 C ATOM 444 O TYR A 30 37.660 21.089 22.001 1.00 0.00 O ATOM 445 CB TYR A 30 37.110 18.798 23.978 1.00 0.00 C ATOM 446 CG TYR A 30 36.460 17.825 24.942 1.00 0.00 C ATOM 447 CD1 TYR A 30 36.915 17.754 26.273 1.00 0.00 C ATOM 448 CD2 TYR A 30 35.410 16.986 24.521 1.00 0.00 C ATOM 449 CE1 TYR A 30 36.305 16.874 27.190 1.00 0.00 C ATOM 450 CE2 TYR A 30 34.794 16.108 25.436 1.00 0.00 C ATOM 451 CZ TYR A 30 35.232 16.057 26.776 1.00 0.00 C ATOM 452 OH TYR A 30 34.579 15.273 27.672 1.00 0.00 O ATOM 453 OXT TYR A 30 37.830 22.049 23.983 1.00 0.00 O1- ATOM 0 H TYR A 30 35.066 19.048 22.648 1.00 0.00 H new ATOM 0 HA TYR A 30 36.109 20.526 24.808 1.00 0.00 H new ATOM 0 HB2 TYR A 30 37.171 18.326 22.997 1.00 0.00 H new ATOM 0 HB3 TYR A 30 38.133 18.981 24.307 1.00 0.00 H new ATOM 0 HD1 TYR A 30 37.736 18.378 26.593 1.00 0.00 H new ATOM 0 HD2 TYR A 30 35.076 17.015 23.494 1.00 0.00 H new ATOM 0 HE1 TYR A 30 36.659 16.825 28.209 1.00 0.00 H new ATOM 0 HE2 TYR A 30 33.984 15.472 25.110 1.00 0.00 H new ATOM 0 HH TYR A 30 33.867 14.778 27.216 1.00 0.00 H new TER 463 TYR A 30