USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=8 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+ 148:sc= 0.00365 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -155:sc= 0.356 (180deg=-0.502) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 1:sc= 0.827! USER MOD Single : A 14 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00906) USER MOD Single : A 15 ASN : amide:sc= -0.314 X(o=-0.31,f=-0.063) 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= -0.198 K(o=-0.2,f=-2!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.478 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -112:sc= 0.682 (180deg=-0.839) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.329 0.000 0.000 1.00 4.15 N ATOM 2 CA ALA A 1 2.093 -0.001 -1.241 1.00 13.03 C ATOM 3 C ALA A 1 1.363 -0.775 -2.334 1.00 15.33 C ATOM 4 O ALA A 1 0.845 -1.865 -2.094 1.00 71.01 O ATOM 5 CB ALA A 1 3.477 -0.590 -1.009 1.00 54.21 C ATOM 0 H1 ALA A 1 1.982 0.016 0.809 1.00 4.15 H new ATOM 0 H2 ALA A 1 0.718 0.841 0.031 1.00 4.15 H new ATOM 0 H3 ALA A 1 0.741 -0.857 0.046 1.00 4.15 H new ATOM 0 HA ALA A 1 2.201 1.032 -1.573 1.00 13.03 H new ATOM 0 HB1 ALA A 1 4.036 -0.584 -1.945 1.00 54.21 H new ATOM 0 HB2 ALA A 1 4.006 0.007 -0.266 1.00 54.21 H new ATOM 0 HB3 ALA A 1 3.381 -1.615 -0.650 1.00 54.21 H new ATOM 11 N GLU A 2 1.327 -0.204 -3.534 1.00 12.31 N ATOM 12 CA GLU A 2 0.659 -0.841 -4.663 1.00 64.24 C ATOM 13 C GLU A 2 1.363 -0.502 -5.973 1.00 4.31 C ATOM 14 O GLU A 2 2.224 0.377 -6.020 1.00 50.23 O ATOM 15 CB GLU A 2 -0.806 -0.403 -4.730 1.00 62.52 C ATOM 16 CG GLU A 2 -1.615 -0.792 -3.504 1.00 62.11 C ATOM 17 CD GLU A 2 -3.060 -0.342 -3.591 1.00 54.44 C ATOM 18 OE1 GLU A 2 -3.486 0.075 -4.688 1.00 41.33 O ATOM 19 OE2 GLU A 2 -3.765 -0.406 -2.562 1.00 2.44 O1- ATOM 0 H GLU A 2 1.752 0.698 -3.749 1.00 12.31 H new ATOM 0 HA GLU A 2 0.702 -1.920 -4.516 1.00 64.24 H new ATOM 0 HB2 GLU A 2 -0.847 0.679 -4.854 1.00 62.52 H new ATOM 0 HB3 GLU A 2 -1.268 -0.843 -5.614 1.00 62.52 H new ATOM 0 HG2 GLU A 2 -1.582 -1.874 -3.380 1.00 62.11 H new ATOM 0 HG3 GLU A 2 -1.156 -0.356 -2.617 1.00 62.11 H new ATOM 26 N CYS A 3 0.990 -1.206 -7.037 1.00 61.23 N ATOM 27 CA CYS A 3 1.585 -0.983 -8.349 1.00 22.43 C ATOM 28 C CYS A 3 1.136 0.355 -8.929 1.00 63.23 C ATOM 29 O CYS A 3 0.391 1.102 -8.294 1.00 44.34 O ATOM 30 CB CYS A 3 1.208 -2.117 -9.303 1.00 2.21 C ATOM 31 SG CYS A 3 -0.586 -2.321 -9.544 1.00 13.44 S ATOM 0 H CYS A 3 0.278 -1.936 -7.016 1.00 61.23 H new ATOM 0 HA CYS A 3 2.668 -0.963 -8.230 1.00 22.43 H new ATOM 0 HB2 CYS A 3 1.675 -1.934 -10.271 1.00 2.21 H new ATOM 0 HB3 CYS A 3 1.621 -3.051 -8.921 1.00 2.21 H new ATOM 36 N LYS A 4 1.595 0.652 -10.141 1.00 33.14 N ATOM 37 CA LYS A 4 1.240 1.899 -10.809 1.00 53.23 C ATOM 38 C LYS A 4 0.267 1.644 -11.955 1.00 25.51 C ATOM 39 O LYS A 4 0.336 0.613 -12.624 1.00 45.22 O ATOM 40 CB LYS A 4 2.497 2.593 -11.338 1.00 43.13 C ATOM 41 CG LYS A 4 3.467 3.010 -10.246 1.00 3.24 C ATOM 42 CD LYS A 4 4.505 3.990 -10.766 1.00 63.21 C ATOM 43 CE LYS A 4 4.998 4.916 -9.665 1.00 34.12 C ATOM 44 NZ LYS A 4 6.390 5.382 -9.915 1.00 21.42 N1+ ATOM 0 H LYS A 4 2.213 0.046 -10.680 1.00 33.14 H new ATOM 0 HA LYS A 4 0.753 2.547 -10.080 1.00 53.23 H new ATOM 0 HB2 LYS A 4 3.008 1.923 -12.030 1.00 43.13 H new ATOM 0 HB3 LYS A 4 2.203 3.475 -11.907 1.00 43.13 H new ATOM 0 HG2 LYS A 4 2.916 3.465 -9.423 1.00 3.24 H new ATOM 0 HG3 LYS A 4 3.967 2.128 -9.846 1.00 3.24 H new ATOM 0 HD2 LYS A 4 5.348 3.440 -11.185 1.00 63.21 H new ATOM 0 HD3 LYS A 4 4.076 4.581 -11.575 1.00 63.21 H new ATOM 0 HE2 LYS A 4 4.334 5.777 -9.591 1.00 34.12 H new ATOM 0 HE3 LYS A 4 4.955 4.397 -8.707 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 6.839 5.636 -9.012 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 6.934 4.622 -10.370 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 6.371 6.215 -10.538 1.00 21.42 H new ATOM 58 N GLY A 5 -0.640 2.590 -12.178 1.00 3.21 N ATOM 59 CA GLY A 5 -1.613 2.449 -13.245 1.00 61.54 C ATOM 60 C GLY A 5 -1.111 3.001 -14.564 1.00 65.43 C ATOM 61 O GLY A 5 0.072 3.309 -14.707 1.00 52.03 O ATOM 0 H GLY A 5 -0.718 3.452 -11.638 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.863 1.395 -13.367 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.532 2.964 -12.965 1.00 61.54 H new ATOM 65 N PHE A 6 -2.012 3.125 -15.533 1.00 62.22 N ATOM 66 CA PHE A 6 -1.653 3.641 -16.849 1.00 61.31 C ATOM 67 C PHE A 6 -1.612 5.167 -16.843 1.00 73.20 C ATOM 68 O PHE A 6 -2.488 5.820 -16.276 1.00 75.54 O ATOM 69 CB PHE A 6 -2.650 3.151 -17.902 1.00 31.24 C ATOM 70 CG PHE A 6 -2.432 3.754 -19.260 1.00 54.34 C ATOM 71 CD1 PHE A 6 -1.539 3.182 -20.151 1.00 34.44 C ATOM 72 CD2 PHE A 6 -3.121 4.893 -19.646 1.00 21.12 C ATOM 73 CE1 PHE A 6 -1.336 3.735 -21.402 1.00 53.11 C ATOM 74 CE2 PHE A 6 -2.923 5.450 -20.895 1.00 15.33 C ATOM 75 CZ PHE A 6 -2.030 4.870 -21.774 1.00 32.40 C ATOM 0 H PHE A 6 -2.996 2.875 -15.432 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.659 3.269 -17.098 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.580 2.066 -17.980 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.662 3.382 -17.569 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -0.995 2.294 -19.865 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -3.821 5.351 -18.963 1.00 21.12 H new ATOM 0 HE1 PHE A 6 -0.636 3.280 -22.087 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -3.466 6.338 -21.183 1.00 15.33 H new ATOM 0 HZ PHE A 6 -1.874 5.303 -22.751 1.00 32.40 H new ATOM 85 N GLY A 7 -0.587 5.728 -17.477 1.00 64.33 N ATOM 86 CA GLY A 7 -0.450 7.172 -17.532 1.00 23.01 C ATOM 87 C GLY A 7 0.299 7.729 -16.338 1.00 63.15 C ATOM 88 O GLY A 7 0.328 8.941 -16.122 1.00 11.01 O ATOM 0 H GLY A 7 0.151 5.209 -17.953 1.00 64.33 H new ATOM 0 HA2 GLY A 7 0.073 7.450 -18.447 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.440 7.626 -17.580 1.00 23.01 H new ATOM 92 N LYS A 8 0.907 6.842 -15.557 1.00 63.32 N ATOM 93 CA LYS A 8 1.660 7.250 -14.377 1.00 62.34 C ATOM 94 C LYS A 8 3.155 7.307 -14.677 1.00 2.34 C ATOM 95 O LYS A 8 3.656 6.565 -15.522 1.00 55.00 O ATOM 96 CB LYS A 8 1.398 6.284 -13.219 1.00 70.13 C ATOM 97 CG LYS A 8 0.034 6.462 -12.576 1.00 33.03 C ATOM 98 CD LYS A 8 0.062 7.526 -11.492 1.00 71.23 C ATOM 99 CE LYS A 8 -0.224 8.908 -12.060 1.00 4.43 C ATOM 100 NZ LYS A 8 -0.867 9.798 -11.054 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.893 5.835 -15.720 1.00 63.32 H new ATOM 0 HA LYS A 8 1.326 8.248 -14.092 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.488 5.261 -13.583 1.00 70.13 H new ATOM 0 HB3 LYS A 8 2.169 6.422 -12.461 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.695 6.737 -13.338 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.294 5.515 -12.148 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -0.676 7.286 -10.726 1.00 71.23 H new ATOM 0 HD3 LYS A 8 1.038 7.526 -11.006 1.00 71.23 H new ATOM 0 HE2 LYS A 8 0.707 9.360 -12.403 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -0.873 8.816 -12.931 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -1.046 10.730 -11.479 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -1.768 9.380 -10.746 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -0.237 9.907 -10.234 1.00 40.52 H new ATOM 114 N SER A 9 3.861 8.190 -13.979 1.00 71.51 N ATOM 115 CA SER A 9 5.298 8.344 -14.173 1.00 10.03 C ATOM 116 C SER A 9 6.074 7.382 -13.278 1.00 73.23 C ATOM 117 O SER A 9 5.952 7.420 -12.053 1.00 53.44 O ATOM 118 CB SER A 9 5.722 9.784 -13.881 1.00 64.14 C ATOM 119 OG SER A 9 5.843 10.007 -12.487 1.00 12.22 O ATOM 0 H SER A 9 3.462 8.810 -13.274 1.00 71.51 H new ATOM 0 HA SER A 9 5.526 8.109 -15.213 1.00 10.03 H new ATOM 0 HB2 SER A 9 6.674 9.992 -14.370 1.00 64.14 H new ATOM 0 HB3 SER A 9 4.990 10.474 -14.301 1.00 64.14 H new ATOM 0 HG SER A 9 5.636 9.180 -12.004 1.00 12.22 H new ATOM 125 N CYS A 10 6.871 6.519 -13.899 1.00 12.14 N ATOM 126 CA CYS A 10 7.667 5.545 -13.161 1.00 42.33 C ATOM 127 C CYS A 10 9.105 5.519 -13.672 1.00 22.01 C ATOM 128 O CYS A 10 9.419 6.112 -14.704 1.00 13.30 O ATOM 129 CB CYS A 10 7.046 4.152 -13.280 1.00 33.13 C ATOM 130 SG CYS A 10 7.203 3.407 -14.936 1.00 13.45 S ATOM 0 H CYS A 10 6.983 6.474 -14.912 1.00 12.14 H new ATOM 0 HA CYS A 10 7.678 5.842 -12.112 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.516 3.493 -12.551 1.00 33.13 H new ATOM 0 HB3 CYS A 10 5.989 4.213 -13.020 1.00 33.13 H new ATOM 135 N VAL A 11 9.974 4.826 -12.942 1.00 51.10 N ATOM 136 CA VAL A 11 11.377 4.721 -13.321 1.00 2.34 C ATOM 137 C VAL A 11 11.663 3.388 -14.006 1.00 74.32 C ATOM 138 O VAL A 11 11.253 2.324 -13.542 1.00 54.34 O ATOM 139 CB VAL A 11 12.302 4.866 -12.098 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.761 4.770 -12.516 1.00 1.23 C ATOM 141 CG2 VAL A 11 12.030 6.178 -11.378 1.00 11.40 C ATOM 0 H VAL A 11 9.730 4.329 -12.085 1.00 51.10 H new ATOM 0 HA VAL A 11 11.578 5.535 -14.017 1.00 2.34 H new ATOM 0 HB VAL A 11 12.093 4.049 -11.408 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.399 4.875 -11.638 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.943 3.802 -12.983 1.00 1.23 H new ATOM 0 HG13 VAL A 11 13.989 5.564 -13.227 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.692 6.264 -10.516 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.209 7.010 -12.058 1.00 11.40 H new ATOM 0 HG23 VAL A 11 10.993 6.201 -11.042 1.00 11.40 H new ATOM 151 N PRO A 12 12.384 3.446 -15.135 1.00 12.45 N ATOM 152 CA PRO A 12 12.742 2.253 -15.908 1.00 74.11 C ATOM 153 C PRO A 12 13.762 1.379 -15.185 1.00 14.25 C ATOM 154 O PRO A 12 14.798 1.864 -14.732 1.00 33.30 O ATOM 155 CB PRO A 12 13.345 2.829 -17.191 1.00 41.03 C ATOM 156 CG PRO A 12 13.848 4.176 -16.802 1.00 13.22 C ATOM 157 CD PRO A 12 12.905 4.681 -15.745 1.00 33.30 C ATOM 0 HA PRO A 12 11.883 1.605 -16.079 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.151 2.199 -17.567 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.599 2.898 -17.983 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.867 4.117 -16.420 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.868 4.848 -17.660 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.418 5.305 -15.013 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.106 5.285 -16.175 1.00 33.30 H new ATOM 165 N GLY A 13 13.462 0.088 -15.082 1.00 24.02 N ATOM 166 CA GLY A 13 14.364 -0.832 -14.414 1.00 15.11 C ATOM 167 C GLY A 13 13.815 -1.321 -13.089 1.00 54.33 C ATOM 168 O GLY A 13 14.254 -2.347 -12.567 1.00 21.42 O ATOM 0 H GLY A 13 12.611 -0.337 -15.449 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.553 -1.687 -15.063 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.322 -0.340 -14.248 1.00 15.11 H new ATOM 172 N LYS A 14 12.854 -0.586 -12.540 1.00 21.14 N ATOM 173 CA LYS A 14 12.244 -0.950 -11.267 1.00 72.23 C ATOM 174 C LYS A 14 10.991 -1.792 -11.484 1.00 25.33 C ATOM 175 O LYS A 14 10.606 -2.066 -12.620 1.00 41.32 O ATOM 176 CB LYS A 14 11.894 0.308 -10.468 1.00 51.30 C ATOM 177 CG LYS A 14 13.065 0.879 -9.688 1.00 11.21 C ATOM 178 CD LYS A 14 12.939 2.383 -9.514 1.00 71.14 C ATOM 179 CE LYS A 14 13.694 2.867 -8.285 1.00 53.22 C ATOM 180 NZ LYS A 14 15.159 2.622 -8.402 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.480 0.266 -12.957 1.00 21.14 H new ATOM 0 HA LYS A 14 12.965 -1.543 -10.704 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.518 1.069 -11.151 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.086 0.075 -9.775 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.119 0.402 -8.709 1.00 11.21 H new ATOM 0 HG3 LYS A 14 13.996 0.649 -10.207 1.00 11.21 H new ATOM 0 HD2 LYS A 14 13.324 2.886 -10.401 1.00 71.14 H new ATOM 0 HD3 LYS A 14 11.887 2.653 -9.426 1.00 71.14 H new ATOM 0 HE2 LYS A 14 13.514 3.933 -8.145 1.00 53.22 H new ATOM 0 HE3 LYS A 14 13.310 2.360 -7.400 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 15.646 3.026 -7.576 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 15.338 1.598 -8.442 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 15.518 3.071 -9.269 1.00 42.43 H new ATOM 194 N ASN A 15 10.358 -2.198 -10.388 1.00 2.13 N ATOM 195 CA ASN A 15 9.148 -3.008 -10.460 1.00 41.14 C ATOM 196 C ASN A 15 7.975 -2.293 -9.797 1.00 31.31 C ATOM 197 O ASN A 15 7.535 -2.675 -8.713 1.00 24.33 O ATOM 198 CB ASN A 15 9.377 -4.364 -9.790 1.00 22.22 C ATOM 199 CG ASN A 15 9.893 -5.409 -10.762 1.00 23.11 C ATOM 200 OD1 ASN A 15 10.921 -6.042 -10.522 1.00 74.41 O ATOM 201 ND2 ASN A 15 9.179 -5.593 -11.866 1.00 43.51 N ATOM 0 H ASN A 15 10.663 -1.979 -9.440 1.00 2.13 H new ATOM 0 HA ASN A 15 8.908 -3.165 -11.511 1.00 41.14 H new ATOM 0 HB2 ASN A 15 10.090 -4.247 -8.974 1.00 22.22 H new ATOM 0 HB3 ASN A 15 8.442 -4.711 -9.350 1.00 22.22 H new ATOM 0 HD21 ASN A 15 9.476 -6.282 -12.557 1.00 43.51 H new ATOM 0 HD22 ASN A 15 8.333 -5.045 -12.023 1.00 43.51 H new ATOM 208 N GLU A 16 7.473 -1.253 -10.456 1.00 31.14 N ATOM 209 CA GLU A 16 6.351 -0.485 -9.930 1.00 33.22 C ATOM 210 C GLU A 16 5.099 -0.702 -10.776 1.00 2.53 C ATOM 211 O GLU A 16 3.989 -0.791 -10.251 1.00 24.31 O ATOM 212 CB GLU A 16 6.699 1.004 -9.887 1.00 54.43 C ATOM 213 CG GLU A 16 7.946 1.315 -9.076 1.00 35.22 C ATOM 214 CD GLU A 16 7.651 1.494 -7.599 1.00 54.12 C ATOM 215 OE1 GLU A 16 6.969 0.622 -7.021 1.00 61.02 O ATOM 216 OE2 GLU A 16 8.102 2.505 -7.022 1.00 21.10 O1- ATOM 0 H GLU A 16 7.826 -0.923 -11.355 1.00 31.14 H new ATOM 0 HA GLU A 16 6.149 -0.833 -8.917 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.839 1.365 -10.906 1.00 54.43 H new ATOM 0 HB3 GLU A 16 5.856 1.553 -9.467 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.668 0.509 -9.203 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.410 2.222 -9.463 1.00 35.22 H new ATOM 223 N CYS A 17 5.286 -0.784 -12.089 1.00 22.13 N ATOM 224 CA CYS A 17 4.174 -0.989 -13.009 1.00 65.30 C ATOM 225 C CYS A 17 3.349 -2.207 -12.602 1.00 52.41 C ATOM 226 O CYS A 17 3.874 -3.167 -12.038 1.00 25.35 O ATOM 227 CB CYS A 17 4.692 -1.165 -14.438 1.00 73.32 C ATOM 228 SG CYS A 17 5.174 0.392 -15.251 1.00 31.12 S ATOM 0 H CYS A 17 6.198 -0.712 -12.540 1.00 22.13 H new ATOM 0 HA CYS A 17 3.534 -0.108 -12.968 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.552 -1.835 -14.422 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.921 -1.651 -15.035 1.00 73.32 H new ATOM 233 N CYS A 18 2.053 -2.160 -12.893 1.00 1.10 N ATOM 234 CA CYS A 18 1.154 -3.258 -12.559 1.00 24.32 C ATOM 235 C CYS A 18 1.337 -4.425 -13.524 1.00 74.24 C ATOM 236 O CYS A 18 2.266 -4.436 -14.332 1.00 50.02 O ATOM 237 CB CYS A 18 -0.300 -2.781 -12.588 1.00 4.33 C ATOM 238 SG CYS A 18 -1.281 -3.297 -11.143 1.00 62.41 S ATOM 0 H CYS A 18 1.602 -1.373 -13.360 1.00 1.10 H new ATOM 0 HA CYS A 18 1.398 -3.600 -11.553 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.313 -1.693 -12.653 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -0.777 -3.160 -13.492 1.00 4.33 H new ATOM 243 N SER A 19 0.444 -5.406 -13.435 1.00 52.22 N ATOM 244 CA SER A 19 0.509 -6.579 -14.298 1.00 35.43 C ATOM 245 C SER A 19 -0.008 -6.255 -15.696 1.00 3.11 C ATOM 246 O SER A 19 -1.077 -5.666 -15.854 1.00 4.44 O ATOM 247 CB SER A 19 -0.303 -7.727 -13.695 1.00 63.32 C ATOM 248 OG SER A 19 0.240 -8.984 -14.061 1.00 13.21 O ATOM 0 H SER A 19 -0.333 -5.411 -12.774 1.00 52.22 H new ATOM 0 HA SER A 19 1.553 -6.883 -14.377 1.00 35.43 H new ATOM 0 HB2 SER A 19 -0.316 -7.636 -12.609 1.00 63.32 H new ATOM 0 HB3 SER A 19 -1.337 -7.662 -14.033 1.00 63.32 H new ATOM 0 HG SER A 19 -0.296 -9.701 -13.662 1.00 13.21 H new ATOM 254 N GLY A 20 0.760 -6.644 -16.709 1.00 63.03 N ATOM 255 CA GLY A 20 0.365 -6.386 -18.082 1.00 1.04 C ATOM 256 C GLY A 20 0.976 -5.113 -18.632 1.00 23.32 C ATOM 257 O GLY A 20 1.056 -4.929 -19.847 1.00 54.53 O ATOM 0 H GLY A 20 1.649 -7.133 -16.604 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.663 -7.228 -18.707 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.721 -6.317 -18.137 1.00 1.04 H new ATOM 261 N TYR A 21 1.407 -4.231 -17.737 1.00 2.43 N ATOM 262 CA TYR A 21 2.010 -2.966 -18.140 1.00 63.12 C ATOM 263 C TYR A 21 3.522 -3.106 -18.287 1.00 34.51 C ATOM 264 O TYR A 21 4.099 -4.134 -17.934 1.00 50.42 O ATOM 265 CB TYR A 21 1.685 -1.874 -17.119 1.00 24.11 C ATOM 266 CG TYR A 21 0.210 -1.558 -17.019 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.553 -1.343 -18.160 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.421 -1.476 -15.784 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.901 -1.053 -18.073 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.768 -1.188 -15.688 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.504 -0.977 -16.835 1.00 31.10 C ATOM 272 OH TYR A 21 -3.847 -0.690 -16.744 1.00 64.51 O ATOM 0 H TYR A 21 1.350 -4.369 -16.728 1.00 2.43 H new ATOM 0 HA TYR A 21 1.593 -2.686 -19.107 1.00 63.12 H new ATOM 0 HB2 TYR A 21 2.049 -2.184 -16.139 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.225 -0.966 -17.386 1.00 24.11 H new ATOM 0 HD1 TYR A 21 -0.085 -1.404 -19.131 1.00 13.52 H new ATOM 0 HD2 TYR A 21 0.152 -1.640 -14.883 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.479 -0.887 -18.970 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.243 -1.128 -14.720 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.115 -0.675 -15.802 1.00 64.51 H new ATOM 282 N ALA A 22 4.158 -2.064 -18.811 1.00 74.33 N ATOM 283 CA ALA A 22 5.603 -2.068 -19.004 1.00 10.41 C ATOM 284 C ALA A 22 6.185 -0.670 -18.824 1.00 43.31 C ATOM 285 O ALA A 22 5.764 0.279 -19.486 1.00 4.42 O ATOM 286 CB ALA A 22 5.950 -2.613 -20.381 1.00 64.02 C ATOM 0 H ALA A 22 3.695 -1.206 -19.110 1.00 74.33 H new ATOM 0 HA ALA A 22 6.044 -2.717 -18.247 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.032 -2.610 -20.511 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.576 -3.633 -20.474 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.491 -1.987 -21.146 1.00 64.02 H new ATOM 292 N CYS A 23 7.154 -0.549 -17.923 1.00 60.50 N ATOM 293 CA CYS A 23 7.794 0.733 -17.654 1.00 72.21 C ATOM 294 C CYS A 23 8.598 1.204 -18.863 1.00 53.41 C ATOM 295 O CYS A 23 9.770 0.863 -19.012 1.00 72.41 O ATOM 296 CB CYS A 23 8.706 0.626 -16.431 1.00 23.42 C ATOM 297 SG CYS A 23 8.798 2.148 -15.435 1.00 21.13 S ATOM 0 H CYS A 23 7.514 -1.324 -17.366 1.00 60.50 H new ATOM 0 HA CYS A 23 7.012 1.465 -17.452 1.00 72.21 H new ATOM 0 HB2 CYS A 23 8.353 -0.188 -15.798 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.710 0.360 -16.762 1.00 23.42 H new ATOM 302 N ASN A 24 7.958 1.989 -19.723 1.00 74.20 N ATOM 303 CA ASN A 24 8.613 2.507 -20.919 1.00 11.20 C ATOM 304 C ASN A 24 9.639 3.576 -20.557 1.00 54.44 C ATOM 305 O ASN A 24 9.282 4.708 -20.230 1.00 54.43 O ATOM 306 CB ASN A 24 7.576 3.085 -21.884 1.00 4.14 C ATOM 307 CG ASN A 24 8.004 2.962 -23.334 1.00 45.30 C ATOM 308 OD1 ASN A 24 9.071 2.428 -23.634 1.00 72.20 O ATOM 309 ND2 ASN A 24 7.170 3.458 -24.241 1.00 52.45 N ATOM 0 H ASN A 24 6.987 2.281 -19.614 1.00 74.20 H new ATOM 0 HA ASN A 24 9.131 1.681 -21.406 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.626 2.570 -21.743 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.407 4.135 -21.646 1.00 4.14 H new ATOM 0 HD21 ASN A 24 7.404 3.405 -25.232 1.00 52.45 H new ATOM 0 HD22 ASN A 24 6.295 3.892 -23.946 1.00 52.45 H new ATOM 316 N SER A 25 10.915 3.209 -20.620 1.00 22.34 N ATOM 317 CA SER A 25 11.994 4.136 -20.296 1.00 71.40 C ATOM 318 C SER A 25 11.974 5.341 -21.231 1.00 32.32 C ATOM 319 O SER A 25 12.540 6.390 -20.923 1.00 53.43 O ATOM 320 CB SER A 25 13.347 3.428 -20.387 1.00 53.44 C ATOM 321 OG SER A 25 14.382 4.237 -19.855 1.00 75.14 O ATOM 0 H SER A 25 11.227 2.277 -20.892 1.00 22.34 H new ATOM 0 HA SER A 25 11.844 4.488 -19.275 1.00 71.40 H new ATOM 0 HB2 SER A 25 13.304 2.483 -19.845 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.567 3.188 -21.427 1.00 53.44 H new ATOM 0 HG SER A 25 15.236 3.762 -19.923 1.00 75.14 H new ATOM 327 N ARG A 26 11.317 5.183 -22.376 1.00 42.44 N ATOM 328 CA ARG A 26 11.224 6.257 -23.358 1.00 31.44 C ATOM 329 C ARG A 26 10.727 7.545 -22.709 1.00 13.21 C ATOM 330 O ARG A 26 11.407 8.571 -22.742 1.00 72.04 O ATOM 331 CB ARG A 26 10.287 5.854 -24.498 1.00 33.04 C ATOM 332 CG ARG A 26 10.343 6.792 -25.693 1.00 25.03 C ATOM 333 CD ARG A 26 11.509 6.459 -26.609 1.00 65.03 C ATOM 334 NE ARG A 26 11.336 7.026 -27.944 1.00 61.15 N ATOM 335 CZ ARG A 26 11.431 8.324 -28.209 1.00 53.50 C ATOM 336 NH1 ARG A 26 11.697 9.185 -27.237 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 11.260 8.763 -29.450 1.00 53.32 N ATOM 0 H ARG A 26 10.842 4.322 -22.646 1.00 42.44 H new ATOM 0 HA ARG A 26 12.221 6.434 -23.761 1.00 31.44 H new ATOM 0 HB2 ARG A 26 10.540 4.846 -24.826 1.00 33.04 H new ATOM 0 HB3 ARG A 26 9.265 5.819 -24.122 1.00 33.04 H new ATOM 0 HG2 ARG A 26 9.410 6.727 -26.252 1.00 25.03 H new ATOM 0 HG3 ARG A 26 10.435 7.821 -25.345 1.00 25.03 H new ATOM 0 HD2 ARG A 26 12.433 6.837 -26.172 1.00 65.03 H new ATOM 0 HD3 ARG A 26 11.612 5.377 -26.686 1.00 65.03 H new ATOM 0 HE ARG A 26 11.131 6.390 -28.715 1.00 61.15 H new ATOM 0 HH11 ARG A 26 11.829 8.851 -26.282 1.00 22.15 H new ATOM 0 HH12 ARG A 26 11.769 10.181 -27.444 1.00 22.15 H new ATOM 0 HH21 ARG A 26 11.056 8.103 -30.201 1.00 53.32 H new ATOM 0 HH22 ARG A 26 11.333 9.760 -29.653 1.00 53.32 H new ATOM 351 N ASP A 27 9.538 7.484 -22.120 1.00 25.21 N ATOM 352 CA ASP A 27 8.950 8.646 -21.462 1.00 72.01 C ATOM 353 C ASP A 27 8.840 8.420 -19.957 1.00 23.25 C ATOM 354 O ASP A 27 8.151 9.162 -19.256 1.00 32.34 O ATOM 355 CB ASP A 27 7.569 8.945 -22.048 1.00 50.12 C ATOM 356 CG ASP A 27 7.260 10.429 -22.071 1.00 42.31 C ATOM 357 OD1 ASP A 27 8.131 11.210 -22.508 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.147 10.810 -21.650 1.00 22.53 O ATOM 0 H ASP A 27 8.962 6.643 -22.084 1.00 25.21 H new ATOM 0 HA ASP A 27 9.603 9.501 -21.636 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.514 8.549 -23.062 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.809 8.427 -21.463 1.00 50.12 H new ATOM 363 N LYS A 28 9.523 7.392 -19.467 1.00 42.14 N ATOM 364 CA LYS A 28 9.503 7.067 -18.045 1.00 52.15 C ATOM 365 C LYS A 28 8.071 6.967 -17.530 1.00 40.13 C ATOM 366 O LYS A 28 7.683 7.680 -16.605 1.00 34.23 O ATOM 367 CB LYS A 28 10.270 8.125 -17.249 1.00 72.24 C ATOM 368 CG LYS A 28 11.778 7.949 -17.299 1.00 75.25 C ATOM 369 CD LYS A 28 12.495 9.289 -17.326 1.00 51.14 C ATOM 370 CE LYS A 28 14.004 9.112 -17.395 1.00 0.20 C ATOM 371 NZ LYS A 28 14.474 8.893 -18.792 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.098 6.769 -20.034 1.00 42.14 H new ATOM 0 HA LYS A 28 9.986 6.099 -17.912 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.015 9.113 -17.633 1.00 72.24 H new ATOM 0 HB3 LYS A 28 9.943 8.093 -16.210 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.107 7.376 -16.432 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.049 7.372 -18.183 1.00 75.25 H new ATOM 0 HD2 LYS A 28 12.156 9.867 -18.185 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.235 9.860 -16.435 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.492 9.994 -16.982 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.299 8.265 -16.776 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 15.507 8.777 -18.796 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 14.028 8.037 -19.178 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 14.215 9.712 -19.378 1.00 44.45 H new ATOM 385 N TRP A 29 7.291 6.078 -18.134 1.00 40.04 N ATOM 386 CA TRP A 29 5.901 5.885 -17.734 1.00 31.55 C ATOM 387 C TRP A 29 5.481 4.430 -17.912 1.00 40.33 C ATOM 388 O TRP A 29 6.312 3.562 -18.181 1.00 14.02 O ATOM 389 CB TRP A 29 4.983 6.797 -18.549 1.00 25.22 C ATOM 390 CG TRP A 29 4.820 6.357 -19.973 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.813 5.996 -20.838 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.590 6.234 -20.696 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.275 5.656 -22.056 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.913 5.793 -21.994 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.248 6.451 -20.373 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.942 5.567 -22.966 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.286 6.227 -21.339 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.636 5.788 -22.622 1.00 52.44 C ATOM 0 H TRP A 29 7.596 5.480 -18.902 1.00 40.04 H new ATOM 0 HA TRP A 29 5.813 6.143 -16.679 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.003 6.833 -18.073 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.383 7.811 -18.533 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.866 5.980 -20.600 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.804 5.351 -22.873 1.00 12.54 H new ATOM 0 HE3 TRP A 29 1.968 6.788 -19.386 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.210 5.229 -23.956 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.246 6.393 -21.101 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.860 5.621 -23.354 1.00 52.44 H new ATOM 409 N CYS A 30 4.187 4.169 -17.761 1.00 72.23 N ATOM 410 CA CYS A 30 3.657 2.819 -17.905 1.00 23.41 C ATOM 411 C CYS A 30 2.773 2.711 -19.144 1.00 52.25 C ATOM 412 O CYS A 30 2.119 3.676 -19.540 1.00 22.34 O ATOM 413 CB CYS A 30 2.859 2.427 -16.659 1.00 43.01 C ATOM 414 SG CYS A 30 3.889 1.998 -15.220 1.00 23.52 S ATOM 0 H CYS A 30 3.486 4.876 -17.539 1.00 72.23 H new ATOM 0 HA CYS A 30 4.498 2.135 -18.020 1.00 23.41 H new ATOM 0 HB2 CYS A 30 2.201 3.252 -16.388 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.221 1.577 -16.902 1.00 43.01 H new ATOM 419 N LYS A 31 2.757 1.530 -19.752 1.00 1.32 N ATOM 420 CA LYS A 31 1.953 1.293 -20.945 1.00 43.32 C ATOM 421 C LYS A 31 1.590 -0.183 -21.072 1.00 52.55 C ATOM 422 O LYS A 31 2.316 -1.055 -20.593 1.00 42.30 O ATOM 423 CB LYS A 31 2.709 1.753 -22.193 1.00 45.32 C ATOM 424 CG LYS A 31 4.108 1.170 -22.307 1.00 1.54 C ATOM 425 CD LYS A 31 4.566 1.099 -23.754 1.00 50.43 C ATOM 426 CE LYS A 31 4.159 -0.214 -24.404 1.00 11.43 C ATOM 427 NZ LYS A 31 2.817 -0.122 -25.045 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.293 0.721 -19.438 1.00 1.32 H new ATOM 0 HA LYS A 31 1.032 1.868 -20.853 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.136 1.476 -23.078 1.00 45.32 H new ATOM 0 HB3 LYS A 31 2.777 2.841 -22.186 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.805 1.780 -21.733 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.124 0.172 -21.870 1.00 1.54 H new ATOM 0 HD2 LYS A 31 4.138 1.931 -24.313 1.00 50.43 H new ATOM 0 HD3 LYS A 31 5.650 1.208 -23.799 1.00 50.43 H new ATOM 0 HE2 LYS A 31 4.901 -0.494 -25.152 1.00 11.43 H new ATOM 0 HE3 LYS A 31 4.150 -1.004 -23.653 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 2.141 -0.715 -24.523 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 2.493 0.866 -25.031 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 2.879 -0.452 -26.029 1.00 64.43 H new ATOM 441 N VAL A 32 0.463 -0.457 -21.722 1.00 33.44 N ATOM 442 CA VAL A 32 0.005 -1.828 -21.914 1.00 33.42 C ATOM 443 C VAL A 32 0.970 -2.610 -22.799 1.00 4.24 C ATOM 444 O VAL A 32 1.194 -2.255 -23.957 1.00 3.11 O ATOM 445 CB VAL A 32 -1.399 -1.867 -22.545 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.854 -3.304 -22.748 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.392 -1.102 -21.681 1.00 2.35 C ATOM 0 H VAL A 32 -0.150 0.252 -22.124 1.00 33.44 H new ATOM 0 HA VAL A 32 -0.035 -2.290 -20.928 1.00 33.42 H new ATOM 0 HB VAL A 32 -1.353 -1.385 -23.521 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.848 -3.311 -23.195 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -1.155 -3.817 -23.409 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -1.885 -3.815 -21.786 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.379 -1.139 -22.141 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.436 -1.554 -20.690 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -2.072 -0.064 -21.592 1.00 2.35 H new ATOM 457 N LEU A 33 1.537 -3.677 -22.247 1.00 44.22 N ATOM 458 CA LEU A 33 2.478 -4.511 -22.987 1.00 42.51 C ATOM 459 C LEU A 33 1.884 -4.950 -24.321 1.00 75.04 C ATOM 460 O LEU A 33 0.682 -5.196 -24.427 1.00 31.41 O ATOM 461 CB LEU A 33 2.862 -5.738 -22.158 1.00 4.12 C ATOM 462 CG LEU A 33 3.871 -5.500 -21.034 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.714 -6.550 -19.945 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.290 -5.506 -21.582 1.00 13.31 C ATOM 0 H LEU A 33 1.362 -3.985 -21.291 1.00 44.22 H new ATOM 0 HA LEU A 33 3.372 -3.920 -23.186 1.00 42.51 H new ATOM 0 HB2 LEU A 33 1.954 -6.155 -21.722 1.00 4.12 H new ATOM 0 HB3 LEU A 33 3.269 -6.493 -22.831 1.00 4.12 H new ATOM 0 HG LEU A 33 3.675 -4.521 -20.597 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.440 -6.365 -19.154 1.00 43.54 H new ATOM 0 HD12 LEU A 33 2.706 -6.498 -19.532 1.00 43.54 H new ATOM 0 HD13 LEU A 33 3.883 -7.540 -20.368 1.00 43.54 H new ATOM 0 HD21 LEU A 33 5.995 -5.335 -20.768 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.497 -6.471 -22.045 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.396 -4.716 -22.326 1.00 13.31 H new ATOM 476 N LEU A 34 2.734 -5.048 -25.337 1.00 63.50 N ATOM 477 CA LEU A 34 2.294 -5.460 -26.666 1.00 71.51 C ATOM 478 C LEU A 34 1.679 -6.855 -26.627 1.00 14.14 C ATOM 479 O LEU A 34 0.921 -7.235 -27.519 1.00 4.25 O ATOM 480 CB LEU A 34 3.470 -5.435 -27.644 1.00 61.35 C ATOM 481 CG LEU A 34 4.290 -4.145 -27.675 1.00 63.31 C ATOM 482 CD1 LEU A 34 5.720 -4.432 -28.106 1.00 5.34 C ATOM 483 CD2 LEU A 34 3.646 -3.125 -28.603 1.00 3.04 C ATOM 0 H LEU A 34 3.732 -4.848 -25.266 1.00 63.50 H new ATOM 0 HA LEU A 34 1.533 -4.757 -27.005 1.00 71.51 H new ATOM 0 HB2 LEU A 34 4.138 -6.261 -27.399 1.00 61.35 H new ATOM 0 HB3 LEU A 34 3.087 -5.622 -28.647 1.00 61.35 H new ATOM 0 HG LEU A 34 4.312 -3.727 -26.668 1.00 63.31 H new ATOM 0 HD11 LEU A 34 6.289 -3.502 -28.122 1.00 5.34 H new ATOM 0 HD12 LEU A 34 6.180 -5.126 -27.403 1.00 5.34 H new ATOM 0 HD13 LEU A 34 5.718 -4.874 -29.103 1.00 5.34 H new ATOM 0 HD21 LEU A 34 4.243 -2.213 -28.612 1.00 3.04 H new ATOM 0 HD22 LEU A 34 3.592 -3.534 -29.612 1.00 3.04 H new ATOM 0 HD23 LEU A 34 2.640 -2.896 -28.250 1.00 3.04 H new TER 495 LEU A 34