USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 242 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -117:sc= 0.685 (180deg=-0.231) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.002 X(o=-0.002,f=-0.024) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -2.12 K(o=-2.1,f=-3.9!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.292 -3.111 -2.747 1.00 4.15 N ATOM 2 CA ALA A 1 3.979 -3.689 -2.487 1.00 13.03 C ATOM 3 C ALA A 1 2.964 -3.237 -3.532 1.00 15.33 C ATOM 4 O ALA A 1 2.436 -4.051 -4.289 1.00 71.01 O ATOM 5 CB ALA A 1 3.504 -3.314 -1.090 1.00 54.21 C ATOM 0 H1 ALA A 1 5.964 -3.435 -2.022 1.00 4.15 H new ATOM 0 H2 ALA A 1 5.624 -3.412 -3.685 1.00 4.15 H new ATOM 0 H3 ALA A 1 5.226 -2.073 -2.720 1.00 4.15 H new ATOM 0 HA ALA A 1 4.068 -4.774 -2.550 1.00 13.03 H new ATOM 0 HB1 ALA A 1 2.522 -3.752 -0.910 1.00 54.21 H new ATOM 0 HB2 ALA A 1 4.211 -3.692 -0.352 1.00 54.21 H new ATOM 0 HB3 ALA A 1 3.438 -2.229 -1.007 1.00 54.21 H new ATOM 11 N GLU A 2 2.696 -1.936 -3.566 1.00 12.31 N ATOM 12 CA GLU A 2 1.744 -1.377 -4.518 1.00 64.24 C ATOM 13 C GLU A 2 2.376 -1.227 -5.898 1.00 4.31 C ATOM 14 O GLU A 2 3.597 -1.291 -6.043 1.00 50.23 O ATOM 15 CB GLU A 2 1.235 -0.019 -4.028 1.00 62.52 C ATOM 16 CG GLU A 2 2.335 1.012 -3.843 1.00 62.11 C ATOM 17 CD GLU A 2 1.800 2.429 -3.764 1.00 54.44 C ATOM 18 OE1 GLU A 2 0.685 2.613 -3.233 1.00 41.33 O ATOM 19 OE2 GLU A 2 2.496 3.352 -4.234 1.00 2.44 O1- ATOM 0 H GLU A 2 3.125 -1.249 -2.945 1.00 12.31 H new ATOM 0 HA GLU A 2 0.903 -2.066 -4.596 1.00 64.24 H new ATOM 0 HB2 GLU A 2 0.505 0.365 -4.741 1.00 62.52 H new ATOM 0 HB3 GLU A 2 0.714 -0.156 -3.081 1.00 62.52 H new ATOM 0 HG2 GLU A 2 2.890 0.786 -2.933 1.00 62.11 H new ATOM 0 HG3 GLU A 2 3.039 0.939 -4.672 1.00 62.11 H new ATOM 26 N CYS A 3 1.538 -1.028 -6.909 1.00 61.23 N ATOM 27 CA CYS A 3 2.013 -0.870 -8.278 1.00 22.43 C ATOM 28 C CYS A 3 1.460 0.407 -8.902 1.00 63.23 C ATOM 29 O CYS A 3 0.650 1.110 -8.294 1.00 44.34 O ATOM 30 CB CYS A 3 1.609 -2.080 -9.123 1.00 2.21 C ATOM 31 SG CYS A 3 -0.140 -2.556 -8.950 1.00 13.44 S ATOM 0 H CYS A 3 0.525 -0.972 -6.806 1.00 61.23 H new ATOM 0 HA CYS A 3 3.100 -0.799 -8.253 1.00 22.43 H new ATOM 0 HB2 CYS A 3 1.813 -1.862 -10.171 1.00 2.21 H new ATOM 0 HB3 CYS A 3 2.235 -2.928 -8.846 1.00 2.21 H new ATOM 36 N LYS A 4 1.901 0.704 -10.120 1.00 33.14 N ATOM 37 CA LYS A 4 1.450 1.895 -10.828 1.00 53.23 C ATOM 38 C LYS A 4 0.352 1.550 -11.830 1.00 25.51 C ATOM 39 O LYS A 4 0.118 0.381 -12.129 1.00 45.22 O ATOM 40 CB LYS A 4 2.624 2.559 -11.551 1.00 43.13 C ATOM 41 CG LYS A 4 3.736 3.008 -10.619 1.00 3.24 C ATOM 42 CD LYS A 4 3.350 4.262 -9.853 1.00 63.21 C ATOM 43 CE LYS A 4 3.216 5.462 -10.779 1.00 34.12 C ATOM 44 NZ LYS A 4 3.563 6.736 -10.089 1.00 21.42 N1+ ATOM 0 H LYS A 4 2.571 0.135 -10.637 1.00 33.14 H new ATOM 0 HA LYS A 4 1.043 2.590 -10.094 1.00 53.23 H new ATOM 0 HB2 LYS A 4 3.033 1.860 -12.281 1.00 43.13 H new ATOM 0 HB3 LYS A 4 2.257 3.422 -12.107 1.00 43.13 H new ATOM 0 HG2 LYS A 4 3.968 2.208 -9.916 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.641 3.197 -11.196 1.00 3.24 H new ATOM 0 HD2 LYS A 4 2.407 4.096 -9.332 1.00 63.21 H new ATOM 0 HD3 LYS A 4 4.102 4.471 -9.092 1.00 63.21 H new ATOM 0 HE2 LYS A 4 3.866 5.328 -11.643 1.00 34.12 H new ATOM 0 HE3 LYS A 4 2.194 5.519 -11.155 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 2.727 7.353 -10.059 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 3.877 6.531 -9.119 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 4.328 7.214 -10.607 1.00 21.42 H new ATOM 58 N GLY A 5 -0.316 2.577 -12.347 1.00 3.21 N ATOM 59 CA GLY A 5 -1.379 2.361 -13.310 1.00 61.54 C ATOM 60 C GLY A 5 -1.019 2.862 -14.694 1.00 65.43 C ATOM 61 O GLY A 5 0.157 3.061 -15.004 1.00 52.03 O ATOM 0 H GLY A 5 -0.140 3.555 -12.116 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.608 1.297 -13.361 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.283 2.866 -12.968 1.00 61.54 H new ATOM 65 N PHE A 6 -2.031 3.067 -15.530 1.00 62.22 N ATOM 66 CA PHE A 6 -1.814 3.545 -16.891 1.00 61.31 C ATOM 67 C PHE A 6 -1.742 5.069 -16.926 1.00 73.20 C ATOM 68 O PHE A 6 -2.475 5.752 -16.213 1.00 75.54 O ATOM 69 CB PHE A 6 -2.934 3.055 -17.811 1.00 31.24 C ATOM 70 CG PHE A 6 -2.789 3.521 -19.232 1.00 54.34 C ATOM 71 CD1 PHE A 6 -2.001 2.818 -20.129 1.00 34.44 C ATOM 72 CD2 PHE A 6 -3.441 4.663 -19.670 1.00 21.12 C ATOM 73 CE1 PHE A 6 -1.866 3.243 -21.437 1.00 53.11 C ATOM 74 CE2 PHE A 6 -3.310 5.093 -20.977 1.00 15.33 C ATOM 75 CZ PHE A 6 -2.521 4.383 -21.862 1.00 32.40 C ATOM 0 H PHE A 6 -3.010 2.910 -15.289 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.863 3.145 -17.243 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.956 1.965 -17.795 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.891 3.399 -17.420 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -1.486 1.927 -19.802 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -4.058 5.223 -18.983 1.00 21.12 H new ATOM 0 HE1 PHE A 6 -1.249 2.685 -22.126 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -3.824 5.984 -21.307 1.00 15.33 H new ATOM 0 HZ PHE A 6 -2.417 4.718 -22.883 1.00 32.40 H new ATOM 85 N GLY A 7 -0.852 5.594 -17.762 1.00 64.33 N ATOM 86 CA GLY A 7 -0.699 7.033 -17.875 1.00 23.01 C ATOM 87 C GLY A 7 0.035 7.633 -16.691 1.00 63.15 C ATOM 88 O GLY A 7 0.070 8.852 -16.527 1.00 11.01 O ATOM 0 H GLY A 7 -0.234 5.049 -18.363 1.00 64.33 H new ATOM 0 HA2 GLY A 7 -0.157 7.267 -18.791 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.683 7.494 -17.960 1.00 23.01 H new ATOM 92 N LYS A 8 0.620 6.774 -15.864 1.00 63.32 N ATOM 93 CA LYS A 8 1.356 7.225 -14.689 1.00 62.34 C ATOM 94 C LYS A 8 2.857 7.242 -14.960 1.00 2.34 C ATOM 95 O LYS A 8 3.336 6.593 -15.888 1.00 55.00 O ATOM 96 CB LYS A 8 1.053 6.318 -13.493 1.00 70.13 C ATOM 97 CG LYS A 8 -0.423 6.244 -13.144 1.00 33.03 C ATOM 98 CD LYS A 8 -0.912 7.536 -12.510 1.00 71.23 C ATOM 99 CE LYS A 8 -1.446 8.503 -13.556 1.00 4.43 C ATOM 100 NZ LYS A 8 -2.574 9.321 -13.030 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.599 5.761 -15.986 1.00 63.32 H new ATOM 0 HA LYS A 8 1.035 8.241 -14.458 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.418 5.314 -13.708 1.00 70.13 H new ATOM 0 HB3 LYS A 8 1.605 6.679 -12.625 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -1.001 6.038 -14.045 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.595 5.414 -12.459 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -1.695 7.313 -11.785 1.00 71.23 H new ATOM 0 HD3 LYS A 8 -0.095 8.006 -11.962 1.00 71.23 H new ATOM 0 HE2 LYS A 8 -0.642 9.162 -13.886 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -1.779 7.944 -14.431 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -2.910 9.967 -13.772 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -3.351 8.694 -12.739 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -2.250 9.874 -12.211 1.00 40.52 H new ATOM 114 N SER A 9 3.592 7.989 -14.142 1.00 71.51 N ATOM 115 CA SER A 9 5.039 8.092 -14.297 1.00 10.03 C ATOM 116 C SER A 9 5.755 7.117 -13.368 1.00 73.23 C ATOM 117 O SER A 9 5.384 6.964 -12.204 1.00 53.44 O ATOM 118 CB SER A 9 5.503 9.522 -14.009 1.00 64.14 C ATOM 119 OG SER A 9 6.715 9.526 -13.276 1.00 12.22 O ATOM 0 H SER A 9 3.210 8.531 -13.367 1.00 71.51 H new ATOM 0 HA SER A 9 5.289 7.836 -15.327 1.00 10.03 H new ATOM 0 HB2 SER A 9 5.640 10.059 -14.947 1.00 64.14 H new ATOM 0 HB3 SER A 9 4.733 10.052 -13.448 1.00 64.14 H new ATOM 0 HG SER A 9 6.991 10.451 -13.106 1.00 12.22 H new ATOM 125 N CYS A 10 6.784 6.459 -13.892 1.00 12.14 N ATOM 126 CA CYS A 10 7.554 5.497 -13.112 1.00 42.33 C ATOM 127 C CYS A 10 9.007 5.460 -13.575 1.00 22.01 C ATOM 128 O CYS A 10 9.361 6.053 -14.594 1.00 13.30 O ATOM 129 CB CYS A 10 6.935 4.102 -13.228 1.00 33.13 C ATOM 130 SG CYS A 10 7.160 3.323 -14.859 1.00 13.45 S ATOM 0 H CYS A 10 7.104 6.574 -14.854 1.00 12.14 H new ATOM 0 HA CYS A 10 7.531 5.812 -12.069 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.373 3.457 -12.466 1.00 33.13 H new ATOM 0 HB3 CYS A 10 5.868 4.170 -13.014 1.00 33.13 H new ATOM 135 N VAL A 11 9.846 4.759 -12.818 1.00 51.10 N ATOM 136 CA VAL A 11 11.261 4.642 -13.151 1.00 2.34 C ATOM 137 C VAL A 11 11.539 3.363 -13.933 1.00 74.32 C ATOM 138 O VAL A 11 11.083 2.277 -13.575 1.00 54.34 O ATOM 139 CB VAL A 11 12.138 4.659 -11.886 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.611 4.558 -12.255 1.00 1.23 C ATOM 141 CG2 VAL A 11 11.871 5.915 -11.069 1.00 11.40 C ATOM 0 H VAL A 11 9.570 4.264 -11.970 1.00 51.10 H new ATOM 0 HA VAL A 11 11.512 5.503 -13.770 1.00 2.34 H new ATOM 0 HB VAL A 11 11.880 3.794 -11.276 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.215 4.572 -11.348 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.788 3.628 -12.795 1.00 1.23 H new ATOM 0 HG13 VAL A 11 13.886 5.402 -12.887 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.500 5.910 -10.178 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.100 6.795 -11.670 1.00 11.40 H new ATOM 0 HG23 VAL A 11 10.822 5.940 -10.773 1.00 11.40 H new ATOM 151 N PRO A 12 12.305 3.492 -15.025 1.00 12.45 N ATOM 152 CA PRO A 12 12.663 2.355 -15.880 1.00 74.11 C ATOM 153 C PRO A 12 13.630 1.396 -15.194 1.00 14.25 C ATOM 154 O PRO A 12 14.688 1.802 -14.717 1.00 33.30 O ATOM 155 CB PRO A 12 13.331 3.016 -17.088 1.00 41.03 C ATOM 156 CG PRO A 12 13.853 4.311 -16.570 1.00 13.22 C ATOM 157 CD PRO A 12 12.883 4.756 -15.511 1.00 33.30 C ATOM 0 HA PRO A 12 11.795 1.748 -16.136 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.135 2.396 -17.485 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.619 3.172 -17.898 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.854 4.190 -16.156 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.925 5.050 -17.368 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.384 5.303 -14.712 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.118 5.417 -15.919 1.00 33.30 H new ATOM 165 N GLY A 13 13.259 0.119 -15.149 1.00 24.02 N ATOM 166 CA GLY A 13 14.105 -0.877 -14.520 1.00 15.11 C ATOM 167 C GLY A 13 13.520 -1.400 -13.223 1.00 54.33 C ATOM 168 O GLY A 13 13.904 -2.466 -12.744 1.00 21.42 O ATOM 0 H GLY A 13 12.388 -0.242 -15.537 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.255 -1.709 -15.208 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.086 -0.444 -14.324 1.00 15.11 H new ATOM 172 N LYS A 14 12.589 -0.644 -12.649 1.00 21.14 N ATOM 173 CA LYS A 14 11.949 -1.035 -11.398 1.00 72.23 C ATOM 174 C LYS A 14 10.572 -1.639 -11.657 1.00 25.33 C ATOM 175 O LYS A 14 9.795 -1.115 -12.453 1.00 41.32 O ATOM 176 CB LYS A 14 11.822 0.172 -10.468 1.00 51.30 C ATOM 177 CG LYS A 14 13.133 0.580 -9.817 1.00 11.21 C ATOM 178 CD LYS A 14 13.971 1.442 -10.747 1.00 71.14 C ATOM 179 CE LYS A 14 14.967 2.291 -9.972 1.00 53.22 C ATOM 180 NZ LYS A 14 16.158 2.640 -10.796 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.261 0.243 -13.031 1.00 21.14 H new ATOM 0 HA LYS A 14 12.573 -1.790 -10.920 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.429 1.016 -11.034 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.095 -0.055 -9.689 1.00 51.30 H new ATOM 0 HG2 LYS A 14 12.929 1.128 -8.897 1.00 11.21 H new ATOM 0 HG3 LYS A 14 13.696 -0.311 -9.539 1.00 11.21 H new ATOM 0 HD2 LYS A 14 14.505 0.805 -11.452 1.00 71.14 H new ATOM 0 HD3 LYS A 14 13.318 2.089 -11.333 1.00 71.14 H new ATOM 0 HE2 LYS A 14 14.479 3.205 -9.634 1.00 53.22 H new ATOM 0 HE3 LYS A 14 15.287 1.752 -9.081 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 16.813 3.219 -10.232 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 16.639 1.769 -11.098 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 15.855 3.177 -11.634 1.00 42.43 H new ATOM 194 N ASN A 15 10.278 -2.743 -10.978 1.00 2.13 N ATOM 195 CA ASN A 15 8.994 -3.416 -11.135 1.00 41.14 C ATOM 196 C ASN A 15 7.897 -2.678 -10.374 1.00 31.31 C ATOM 197 O ASN A 15 7.341 -3.199 -9.407 1.00 24.33 O ATOM 198 CB ASN A 15 9.090 -4.862 -10.640 1.00 22.22 C ATOM 199 CG ASN A 15 10.324 -5.571 -11.162 1.00 23.11 C ATOM 200 OD1 ASN A 15 11.346 -5.646 -10.479 1.00 74.41 O ATOM 201 ND2 ASN A 15 10.234 -6.095 -12.378 1.00 43.51 N ATOM 0 H ASN A 15 10.911 -3.190 -10.315 1.00 2.13 H new ATOM 0 HA ASN A 15 8.739 -3.417 -12.195 1.00 41.14 H new ATOM 0 HB2 ASN A 15 9.104 -4.870 -9.550 1.00 22.22 H new ATOM 0 HB3 ASN A 15 8.201 -5.410 -10.952 1.00 22.22 H new ATOM 0 HD21 ASN A 15 11.032 -6.584 -12.783 1.00 43.51 H new ATOM 0 HD22 ASN A 15 9.367 -6.008 -12.908 1.00 43.51 H new ATOM 208 N GLU A 16 7.589 -1.464 -10.819 1.00 31.14 N ATOM 209 CA GLU A 16 6.558 -0.655 -10.180 1.00 33.22 C ATOM 210 C GLU A 16 5.226 -0.793 -10.913 1.00 2.53 C ATOM 211 O GLU A 16 4.171 -0.915 -10.289 1.00 24.31 O ATOM 212 CB GLU A 16 6.982 0.814 -10.143 1.00 54.43 C ATOM 213 CG GLU A 16 8.413 1.024 -9.676 1.00 35.22 C ATOM 214 CD GLU A 16 8.626 2.385 -9.042 1.00 54.12 C ATOM 215 OE1 GLU A 16 8.768 3.373 -9.791 1.00 21.10 O1- ATOM 216 OE2 GLU A 16 8.652 2.460 -7.796 1.00 61.02 O ATOM 0 H GLU A 16 8.039 -1.019 -11.619 1.00 31.14 H new ATOM 0 HA GLU A 16 6.430 -1.015 -9.159 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.868 1.241 -11.139 1.00 54.43 H new ATOM 0 HB3 GLU A 16 6.309 1.361 -9.482 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.674 0.248 -8.957 1.00 35.22 H new ATOM 0 HG3 GLU A 16 9.088 0.913 -10.524 1.00 35.22 H new ATOM 223 N CYS A 17 5.284 -0.773 -12.240 1.00 22.13 N ATOM 224 CA CYS A 17 4.083 -0.895 -13.059 1.00 65.30 C ATOM 225 C CYS A 17 3.272 -2.122 -12.656 1.00 52.41 C ATOM 226 O CYS A 17 3.823 -3.117 -12.185 1.00 25.35 O ATOM 227 CB CYS A 17 4.458 -0.981 -14.540 1.00 73.32 C ATOM 228 SG CYS A 17 4.813 0.630 -15.312 1.00 31.12 S ATOM 0 H CYS A 17 6.149 -0.674 -12.771 1.00 22.13 H new ATOM 0 HA CYS A 17 3.471 -0.008 -12.897 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.333 -1.623 -14.646 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.643 -1.460 -15.083 1.00 73.32 H new ATOM 233 N CYS A 18 1.959 -2.046 -12.845 1.00 1.10 N ATOM 234 CA CYS A 18 1.070 -3.149 -12.502 1.00 24.32 C ATOM 235 C CYS A 18 1.191 -4.281 -13.519 1.00 74.24 C ATOM 236 O CYS A 18 1.961 -4.191 -14.474 1.00 50.02 O ATOM 237 CB CYS A 18 -0.379 -2.662 -12.434 1.00 4.33 C ATOM 238 SG CYS A 18 -0.980 -2.353 -10.742 1.00 62.41 S ATOM 0 H CYS A 18 1.487 -1.230 -13.235 1.00 1.10 H new ATOM 0 HA CYS A 18 1.364 -3.530 -11.524 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.470 -1.744 -13.014 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -1.023 -3.403 -12.907 1.00 4.33 H new ATOM 243 N SER A 19 0.423 -5.345 -13.304 1.00 52.22 N ATOM 244 CA SER A 19 0.446 -6.496 -14.199 1.00 35.43 C ATOM 245 C SER A 19 -0.064 -6.117 -15.585 1.00 3.11 C ATOM 246 O SER A 19 -1.101 -5.468 -15.722 1.00 4.44 O ATOM 247 CB SER A 19 -0.401 -7.632 -13.624 1.00 63.32 C ATOM 248 OG SER A 19 -0.690 -8.605 -14.613 1.00 13.21 O ATOM 0 H SER A 19 -0.222 -5.434 -12.519 1.00 52.22 H new ATOM 0 HA SER A 19 1.479 -6.833 -14.291 1.00 35.43 H new ATOM 0 HB2 SER A 19 0.128 -8.099 -12.793 1.00 63.32 H new ATOM 0 HB3 SER A 19 -1.331 -7.229 -13.223 1.00 63.32 H new ATOM 0 HG SER A 19 -1.231 -9.321 -14.219 1.00 13.21 H new ATOM 254 N GLY A 20 0.671 -6.527 -16.614 1.00 63.03 N ATOM 255 CA GLY A 20 0.278 -6.221 -17.976 1.00 1.04 C ATOM 256 C GLY A 20 0.934 -4.960 -18.500 1.00 23.32 C ATOM 257 O GLY A 20 1.037 -4.762 -19.711 1.00 54.53 O ATOM 0 H GLY A 20 1.533 -7.066 -16.528 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.539 -7.058 -18.623 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.805 -6.109 -18.022 1.00 1.04 H new ATOM 261 N TYR A 21 1.376 -4.102 -17.587 1.00 2.43 N ATOM 262 CA TYR A 21 2.021 -2.849 -17.964 1.00 63.12 C ATOM 263 C TYR A 21 3.540 -2.987 -17.926 1.00 34.51 C ATOM 264 O TYR A 21 4.073 -3.982 -17.437 1.00 50.42 O ATOM 265 CB TYR A 21 1.576 -1.722 -17.031 1.00 24.11 C ATOM 266 CG TYR A 21 0.089 -1.450 -17.075 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.564 -1.246 -18.284 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.663 -1.400 -15.908 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.922 -0.997 -18.330 1.00 33.31 C ATOM 270 CE2 TYR A 21 -2.022 -1.153 -15.943 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.646 -0.951 -17.156 1.00 31.10 C ATOM 272 OH TYR A 21 -3.999 -0.705 -17.197 1.00 64.51 O ATOM 0 H TYR A 21 1.300 -4.251 -16.581 1.00 2.43 H new ATOM 0 HA TYR A 21 1.721 -2.607 -18.984 1.00 63.12 H new ATOM 0 HB2 TYR A 21 1.861 -1.974 -16.009 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.111 -0.810 -17.295 1.00 24.11 H new ATOM 0 HD1 TYR A 21 0.000 -1.283 -19.204 1.00 13.52 H new ATOM 0 HD2 TYR A 21 -0.177 -1.557 -14.957 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.414 -0.839 -19.278 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.592 -1.118 -15.026 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.360 -0.707 -16.286 1.00 64.51 H new ATOM 282 N ALA A 22 4.231 -1.977 -18.446 1.00 74.33 N ATOM 283 CA ALA A 22 5.689 -1.982 -18.469 1.00 10.41 C ATOM 284 C ALA A 22 6.245 -0.574 -18.297 1.00 43.31 C ATOM 285 O ALA A 22 5.683 0.394 -18.809 1.00 4.42 O ATOM 286 CB ALA A 22 6.193 -2.597 -19.767 1.00 64.02 C ATOM 0 H ALA A 22 3.805 -1.146 -18.856 1.00 74.33 H new ATOM 0 HA ALA A 22 6.040 -2.587 -17.633 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.283 -2.595 -19.772 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.832 -3.622 -19.848 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.825 -2.015 -20.612 1.00 64.02 H new ATOM 292 N CYS A 23 7.353 -0.465 -17.571 1.00 60.50 N ATOM 293 CA CYS A 23 7.986 0.826 -17.330 1.00 72.21 C ATOM 294 C CYS A 23 8.782 1.279 -18.550 1.00 53.41 C ATOM 295 O CYS A 23 9.961 0.955 -18.690 1.00 72.41 O ATOM 296 CB CYS A 23 8.904 0.747 -16.109 1.00 23.42 C ATOM 297 SG CYS A 23 8.251 1.586 -14.630 1.00 21.13 S ATOM 0 H CYS A 23 7.831 -1.256 -17.139 1.00 60.50 H new ATOM 0 HA CYS A 23 7.200 1.557 -17.139 1.00 72.21 H new ATOM 0 HB2 CYS A 23 9.082 -0.301 -15.870 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.869 1.184 -16.365 1.00 23.42 H new ATOM 302 N ASN A 24 8.129 2.029 -19.431 1.00 74.20 N ATOM 303 CA ASN A 24 8.775 2.527 -20.640 1.00 11.20 C ATOM 304 C ASN A 24 9.784 3.621 -20.307 1.00 54.44 C ATOM 305 O ASN A 24 9.412 4.724 -19.908 1.00 54.43 O ATOM 306 CB ASN A 24 7.728 3.065 -21.619 1.00 4.14 C ATOM 307 CG ASN A 24 8.112 2.823 -23.066 1.00 45.30 C ATOM 308 OD1 ASN A 24 8.116 3.745 -23.881 1.00 72.20 O ATOM 309 ND2 ASN A 24 8.436 1.577 -23.392 1.00 52.45 N ATOM 0 H ASN A 24 7.152 2.306 -19.331 1.00 74.20 H new ATOM 0 HA ASN A 24 9.306 1.697 -21.106 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.768 2.591 -21.417 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.596 4.134 -21.455 1.00 4.14 H new ATOM 0 HD21 ASN A 24 8.702 1.353 -24.351 1.00 52.45 H new ATOM 0 HD22 ASN A 24 8.419 0.844 -22.683 1.00 52.45 H new ATOM 316 N SER A 25 11.065 3.307 -20.473 1.00 22.34 N ATOM 317 CA SER A 25 12.130 4.261 -20.188 1.00 71.40 C ATOM 318 C SER A 25 12.076 5.441 -21.155 1.00 32.32 C ATOM 319 O SER A 25 12.609 6.514 -20.871 1.00 53.43 O ATOM 320 CB SER A 25 13.495 3.576 -20.275 1.00 53.44 C ATOM 321 OG SER A 25 13.862 3.341 -21.624 1.00 75.14 O ATOM 0 H SER A 25 11.390 2.399 -20.804 1.00 22.34 H new ATOM 0 HA SER A 25 11.985 4.637 -19.175 1.00 71.40 H new ATOM 0 HB2 SER A 25 14.249 4.198 -19.793 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.467 2.631 -19.732 1.00 53.44 H new ATOM 0 HG SER A 25 14.739 2.904 -21.653 1.00 75.14 H new ATOM 327 N ARG A 26 11.431 5.232 -22.296 1.00 42.44 N ATOM 328 CA ARG A 26 11.308 6.276 -23.307 1.00 31.44 C ATOM 329 C ARG A 26 10.768 7.565 -22.694 1.00 13.21 C ATOM 330 O ARG A 26 11.416 8.610 -22.751 1.00 72.04 O ATOM 331 CB ARG A 26 10.390 5.814 -24.440 1.00 33.04 C ATOM 332 CG ARG A 26 10.852 4.533 -25.115 1.00 25.03 C ATOM 333 CD ARG A 26 11.820 4.821 -26.253 1.00 65.03 C ATOM 334 NE ARG A 26 12.623 3.651 -26.598 1.00 61.15 N ATOM 335 CZ ARG A 26 12.171 2.639 -27.329 1.00 53.50 C ATOM 336 NH1 ARG A 26 10.928 2.655 -27.792 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 12.962 1.610 -27.602 1.00 53.32 N ATOM 0 H ARG A 26 10.985 4.349 -22.545 1.00 42.44 H new ATOM 0 HA ARG A 26 12.301 6.474 -23.711 1.00 31.44 H new ATOM 0 HB2 ARG A 26 9.386 5.664 -24.044 1.00 33.04 H new ATOM 0 HB3 ARG A 26 10.323 6.605 -25.187 1.00 33.04 H new ATOM 0 HG2 ARG A 26 11.333 3.887 -24.381 1.00 25.03 H new ATOM 0 HG3 ARG A 26 9.988 3.991 -25.499 1.00 25.03 H new ATOM 0 HD2 ARG A 26 11.261 5.149 -27.130 1.00 65.03 H new ATOM 0 HD3 ARG A 26 12.479 5.642 -25.970 1.00 65.03 H new ATOM 0 HE ARG A 26 13.584 3.609 -26.259 1.00 61.15 H new ATOM 0 HH11 ARG A 26 10.317 3.446 -27.587 1.00 22.15 H new ATOM 0 HH12 ARG A 26 10.583 1.876 -28.353 1.00 22.15 H new ATOM 0 HH21 ARG A 26 13.919 1.595 -27.250 1.00 53.32 H new ATOM 0 HH22 ARG A 26 12.613 0.833 -28.164 1.00 53.32 H new ATOM 351 N ASP A 27 9.579 7.482 -22.109 1.00 25.21 N ATOM 352 CA ASP A 27 8.951 8.641 -21.485 1.00 72.01 C ATOM 353 C ASP A 27 8.836 8.451 -19.975 1.00 23.25 C ATOM 354 O ASP A 27 8.144 9.206 -19.294 1.00 32.34 O ATOM 355 CB ASP A 27 7.566 8.884 -22.087 1.00 50.12 C ATOM 356 CG ASP A 27 7.240 10.359 -22.212 1.00 42.31 C ATOM 357 OD1 ASP A 27 7.701 11.143 -21.356 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.522 10.731 -23.164 1.00 22.53 O ATOM 0 H ASP A 27 9.030 6.624 -22.054 1.00 25.21 H new ATOM 0 HA ASP A 27 9.580 9.510 -21.677 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.514 8.419 -23.071 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.813 8.400 -21.465 1.00 50.12 H new ATOM 363 N LYS A 28 9.521 7.435 -19.459 1.00 42.14 N ATOM 364 CA LYS A 28 9.497 7.143 -18.031 1.00 52.15 C ATOM 365 C LYS A 28 8.064 7.052 -17.518 1.00 40.13 C ATOM 366 O LYS A 28 7.672 7.786 -16.611 1.00 34.23 O ATOM 367 CB LYS A 28 10.260 8.222 -17.258 1.00 72.24 C ATOM 368 CG LYS A 28 11.765 8.022 -17.259 1.00 75.25 C ATOM 369 CD LYS A 28 12.503 9.349 -17.319 1.00 51.14 C ATOM 370 CE LYS A 28 14.003 9.146 -17.463 1.00 0.20 C ATOM 371 NZ LYS A 28 14.389 8.829 -18.867 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.100 6.800 -20.009 1.00 42.14 H new ATOM 0 HA LYS A 28 9.981 6.179 -17.873 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.031 9.196 -17.690 1.00 72.24 H new ATOM 0 HB3 LYS A 28 9.905 8.238 -16.228 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.062 7.480 -16.361 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.051 7.407 -18.112 1.00 75.25 H new ATOM 0 HD2 LYS A 28 12.132 9.935 -18.159 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.297 9.922 -16.415 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.524 10.047 -17.138 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.324 8.337 -16.807 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 15.419 8.698 -18.923 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 13.912 7.956 -19.169 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 14.105 9.612 -19.490 1.00 44.45 H new ATOM 385 N TRP A 29 7.288 6.147 -18.102 1.00 40.04 N ATOM 386 CA TRP A 29 5.898 5.958 -17.702 1.00 31.55 C ATOM 387 C TRP A 29 5.477 4.502 -17.865 1.00 40.33 C ATOM 388 O TRP A 29 6.304 3.635 -18.146 1.00 14.02 O ATOM 389 CB TRP A 29 4.981 6.863 -18.529 1.00 25.22 C ATOM 390 CG TRP A 29 4.810 6.401 -19.945 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.796 6.001 -20.801 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.579 6.291 -20.667 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.252 5.651 -22.013 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.894 5.820 -21.956 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.242 6.545 -20.351 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.919 5.598 -22.926 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.276 6.325 -21.315 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.618 5.855 -22.589 1.00 52.44 C ATOM 0 H TRP A 29 7.597 5.532 -18.855 1.00 40.04 H new ATOM 0 HA TRP A 29 5.809 6.226 -16.649 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.003 6.912 -18.050 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.387 7.875 -18.531 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.848 5.965 -20.561 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.775 5.319 -22.824 1.00 12.54 H new ATOM 0 HE3 TRP A 29 1.968 6.907 -19.371 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.181 5.236 -23.909 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.240 6.519 -21.082 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.840 5.692 -23.320 1.00 52.44 H new ATOM 409 N CYS A 30 4.187 4.240 -17.686 1.00 72.23 N ATOM 410 CA CYS A 30 3.656 2.889 -17.813 1.00 23.41 C ATOM 411 C CYS A 30 2.851 2.739 -19.101 1.00 52.25 C ATOM 412 O CYS A 30 2.212 3.685 -19.561 1.00 22.34 O ATOM 413 CB CYS A 30 2.777 2.549 -16.607 1.00 43.01 C ATOM 414 SG CYS A 30 3.698 2.348 -15.049 1.00 23.52 S ATOM 0 H CYS A 30 3.490 4.947 -17.452 1.00 72.23 H new ATOM 0 HA CYS A 30 4.497 2.197 -17.849 1.00 23.41 H new ATOM 0 HB2 CYS A 30 2.034 3.337 -16.479 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.232 1.628 -16.816 1.00 43.01 H new ATOM 419 N LYS A 31 2.887 1.542 -19.678 1.00 1.32 N ATOM 420 CA LYS A 31 2.160 1.266 -20.911 1.00 43.32 C ATOM 421 C LYS A 31 1.855 -0.224 -21.041 1.00 52.55 C ATOM 422 O LYS A 31 2.550 -1.062 -20.467 1.00 42.30 O ATOM 423 CB LYS A 31 2.971 1.737 -22.121 1.00 45.32 C ATOM 424 CG LYS A 31 4.354 1.115 -22.207 1.00 1.54 C ATOM 425 CD LYS A 31 4.929 1.226 -23.609 1.00 50.43 C ATOM 426 CE LYS A 31 4.625 -0.013 -24.436 1.00 11.43 C ATOM 427 NZ LYS A 31 5.378 -0.021 -25.721 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.412 0.748 -19.311 1.00 1.32 H new ATOM 0 HA LYS A 31 1.217 1.811 -20.877 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.419 1.502 -23.031 1.00 45.32 H new ATOM 0 HB3 LYS A 31 3.072 2.822 -22.080 1.00 45.32 H new ATOM 0 HG2 LYS A 31 5.020 1.608 -21.499 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.301 0.066 -21.917 1.00 1.54 H new ATOM 0 HD2 LYS A 31 4.516 2.105 -24.104 1.00 50.43 H new ATOM 0 HD3 LYS A 31 6.008 1.370 -23.551 1.00 50.43 H new ATOM 0 HE2 LYS A 31 4.878 -0.904 -23.861 1.00 11.43 H new ATOM 0 HE3 LYS A 31 3.556 -0.059 -24.642 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 5.143 -0.882 -26.256 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 5.118 0.816 -26.281 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 6.399 -0.003 -25.525 1.00 64.43 H new ATOM 441 N VAL A 32 0.812 -0.545 -21.800 1.00 33.44 N ATOM 442 CA VAL A 32 0.416 -1.933 -22.006 1.00 33.42 C ATOM 443 C VAL A 32 1.505 -2.713 -22.733 1.00 4.24 C ATOM 444 O VAL A 32 1.849 -2.403 -23.875 1.00 3.11 O ATOM 445 CB VAL A 32 -0.893 -2.029 -22.811 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.387 -3.468 -22.859 1.00 53.23 C ATOM 447 CG2 VAL A 32 -1.953 -1.113 -22.217 1.00 2.35 C ATOM 0 H VAL A 32 0.226 0.137 -22.282 1.00 33.44 H new ATOM 0 HA VAL A 32 0.260 -2.368 -21.019 1.00 33.42 H new ATOM 0 HB VAL A 32 -0.695 -1.703 -23.832 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.313 -3.516 -23.432 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -0.633 -4.096 -23.334 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -1.569 -3.824 -21.845 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -2.871 -1.194 -22.799 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.150 -1.405 -21.186 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -1.598 -0.083 -22.241 1.00 2.35 H new ATOM 457 N LEU A 33 2.046 -3.726 -22.066 1.00 44.22 N ATOM 458 CA LEU A 33 3.097 -4.552 -22.649 1.00 42.51 C ATOM 459 C LEU A 33 2.681 -5.076 -24.019 1.00 75.04 C ATOM 460 O LEU A 33 1.558 -5.548 -24.201 1.00 31.41 O ATOM 461 CB LEU A 33 3.426 -5.723 -21.721 1.00 4.12 C ATOM 462 CG LEU A 33 4.376 -5.415 -20.562 1.00 75.23 C ATOM 463 CD1 LEU A 33 4.093 -6.330 -19.381 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.824 -5.552 -21.010 1.00 13.31 C ATOM 0 H LEU A 33 1.774 -3.995 -21.121 1.00 44.22 H new ATOM 0 HA LEU A 33 3.985 -3.933 -22.772 1.00 42.51 H new ATOM 0 HB2 LEU A 33 2.493 -6.106 -21.308 1.00 4.12 H new ATOM 0 HB3 LEU A 33 3.862 -6.523 -22.319 1.00 4.12 H new ATOM 0 HG LEU A 33 4.210 -4.386 -20.245 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.779 -6.096 -18.567 1.00 43.54 H new ATOM 0 HD12 LEU A 33 3.067 -6.183 -19.045 1.00 43.54 H new ATOM 0 HD13 LEU A 33 4.231 -7.368 -19.684 1.00 43.54 H new ATOM 0 HD21 LEU A 33 6.486 -5.329 -20.173 1.00 13.31 H new ATOM 0 HD22 LEU A 33 6.004 -6.571 -21.354 1.00 13.31 H new ATOM 0 HD23 LEU A 33 6.021 -4.854 -21.824 1.00 13.31 H new ATOM 476 N LEU A 34 3.594 -4.993 -24.980 1.00 63.50 N ATOM 477 CA LEU A 34 3.323 -5.461 -26.335 1.00 71.51 C ATOM 478 C LEU A 34 4.621 -5.673 -27.108 1.00 14.14 C ATOM 479 O LEU A 34 5.394 -4.739 -27.313 1.00 4.25 O ATOM 480 CB LEU A 34 2.435 -4.457 -27.075 1.00 61.35 C ATOM 481 CG LEU A 34 1.512 -5.040 -28.146 1.00 63.31 C ATOM 482 CD1 LEU A 34 2.323 -5.725 -29.234 1.00 5.34 C ATOM 483 CD2 LEU A 34 0.521 -6.013 -27.524 1.00 3.04 C ATOM 0 H LEU A 34 4.528 -4.606 -24.846 1.00 63.50 H new ATOM 0 HA LEU A 34 2.802 -6.416 -26.265 1.00 71.51 H new ATOM 0 HB2 LEU A 34 1.822 -3.934 -26.341 1.00 61.35 H new ATOM 0 HB3 LEU A 34 3.077 -3.711 -27.544 1.00 61.35 H new ATOM 0 HG LEU A 34 0.952 -4.222 -28.600 1.00 63.31 H new ATOM 0 HD11 LEU A 34 1.649 -6.134 -29.987 1.00 5.34 H new ATOM 0 HD12 LEU A 34 2.992 -5.001 -29.700 1.00 5.34 H new ATOM 0 HD13 LEU A 34 2.910 -6.532 -28.796 1.00 5.34 H new ATOM 0 HD21 LEU A 34 -0.128 -6.418 -28.301 1.00 3.04 H new ATOM 0 HD22 LEU A 34 1.063 -6.827 -27.043 1.00 3.04 H new ATOM 0 HD23 LEU A 34 -0.084 -5.492 -26.782 1.00 3.04 H new TER 495 LEU A 34