USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 259 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 Set 1.1: A 26 MET CE :methyl 154:sc= -0.16 (180deg=-0.662) USER MOD Set 1.2: A 27 ASN : amide:sc= 0 X(o=-0.16,f=-0.25) USER MOD Single : A 1 ILE N :NH3+ 176:sc= -0.26 (180deg=-0.32) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.0069 K(o=-0.0069,f=-1.2) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 165:sc= -0.0174 (180deg=-0.21) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -139:sc= -2.17 (180deg=-10.9!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -150:sc= -0.175 (180deg=-1.43!) USER MOD Single : A 29 LYS NZ :NH3+ -161:sc= 0.97 (180deg=0.496) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.152 0.483 0.477 1.00 43.33 N ATOM 2 CA ILE A 1 1.815 0.395 -0.819 1.00 34.33 C ATOM 3 C ILE A 1 3.236 -0.139 -0.674 1.00 75.43 C ATOM 4 O ILE A 1 3.932 0.174 0.290 1.00 42.32 O ATOM 5 CB ILE A 1 1.862 1.764 -1.522 1.00 11.24 C ATOM 6 CG1 ILE A 1 2.481 2.815 -0.598 1.00 0.03 C ATOM 7 CG2 ILE A 1 0.465 2.187 -1.953 1.00 24.13 C ATOM 8 CD1 ILE A 1 3.081 3.991 -1.336 1.00 55.13 C ATOM 0 H1 ILE A 1 0.212 0.912 0.358 1.00 43.33 H new ATOM 0 H2 ILE A 1 1.049 -0.470 0.880 1.00 43.33 H new ATOM 0 H3 ILE A 1 1.722 1.070 1.119 1.00 43.33 H new ATOM 0 HA ILE A 1 1.230 -0.296 -1.426 1.00 34.33 H new ATOM 0 HB ILE A 1 2.485 1.677 -2.412 1.00 11.24 H new ATOM 0 HG12 ILE A 1 1.716 3.179 0.088 1.00 0.03 H new ATOM 0 HG13 ILE A 1 3.255 2.344 0.008 1.00 0.03 H new ATOM 0 HG21 ILE A 1 0.515 3.157 -2.448 1.00 24.13 H new ATOM 0 HG22 ILE A 1 0.058 1.448 -2.643 1.00 24.13 H new ATOM 0 HG23 ILE A 1 -0.180 2.260 -1.077 1.00 24.13 H new ATOM 0 HD11 ILE A 1 3.501 4.695 -0.618 1.00 55.13 H new ATOM 0 HD12 ILE A 1 3.869 3.639 -2.002 1.00 55.13 H new ATOM 0 HD13 ILE A 1 2.306 4.487 -1.921 1.00 55.13 H new ATOM 20 N ASN A 2 3.659 -0.947 -1.641 1.00 24.10 N ATOM 21 CA ASN A 2 4.999 -1.524 -1.622 1.00 74.24 C ATOM 22 C ASN A 2 6.052 -0.465 -1.935 1.00 33.41 C ATOM 23 O ASN A 2 6.232 -0.075 -3.088 1.00 55.53 O ATOM 24 CB ASN A 2 5.097 -2.670 -2.631 1.00 74.42 C ATOM 25 CG ASN A 2 4.713 -4.007 -2.027 1.00 34.13 C ATOM 26 OD1 ASN A 2 5.566 -4.864 -1.795 1.00 75.22 O ATOM 27 ND2 ASN A 2 3.423 -4.191 -1.768 1.00 41.24 N ATOM 0 H ASN A 2 3.094 -1.217 -2.446 1.00 24.10 H new ATOM 0 HA ASN A 2 5.186 -1.912 -0.621 1.00 74.24 H new ATOM 0 HB2 ASN A 2 4.448 -2.459 -3.481 1.00 74.42 H new ATOM 0 HB3 ASN A 2 6.116 -2.727 -3.014 1.00 74.42 H new ATOM 0 HD21 ASN A 2 3.105 -5.070 -1.360 1.00 41.24 H new ATOM 0 HD22 ASN A 2 2.751 -3.453 -1.977 1.00 41.24 H new ATOM 34 N VAL A 3 6.746 -0.005 -0.899 1.00 30.31 N ATOM 35 CA VAL A 3 7.783 1.007 -1.062 1.00 74.12 C ATOM 36 C VAL A 3 9.081 0.578 -0.388 1.00 33.23 C ATOM 37 O VAL A 3 9.065 -0.062 0.664 1.00 2.11 O ATOM 38 CB VAL A 3 7.339 2.363 -0.482 1.00 3.01 C ATOM 39 CG1 VAL A 3 8.444 3.397 -0.637 1.00 52.24 C ATOM 40 CG2 VAL A 3 6.057 2.835 -1.151 1.00 45.14 C ATOM 0 H VAL A 3 6.609 -0.317 0.062 1.00 30.31 H new ATOM 0 HA VAL A 3 7.953 1.116 -2.133 1.00 74.12 H new ATOM 0 HB VAL A 3 7.140 2.236 0.582 1.00 3.01 H new ATOM 0 HG11 VAL A 3 8.113 4.349 -0.222 1.00 52.24 H new ATOM 0 HG12 VAL A 3 9.335 3.060 -0.106 1.00 52.24 H new ATOM 0 HG13 VAL A 3 8.678 3.524 -1.694 1.00 52.24 H new ATOM 0 HG21 VAL A 3 5.758 3.794 -0.729 1.00 45.14 H new ATOM 0 HG22 VAL A 3 6.225 2.947 -2.222 1.00 45.14 H new ATOM 0 HG23 VAL A 3 5.268 2.103 -0.982 1.00 45.14 H new ATOM 50 N LYS A 4 10.205 0.935 -1.000 1.00 31.54 N ATOM 51 CA LYS A 4 11.514 0.589 -0.459 1.00 20.24 C ATOM 52 C LYS A 4 11.657 1.083 0.977 1.00 20.24 C ATOM 53 O LYS A 4 10.770 1.755 1.505 1.00 61.31 O ATOM 54 CB LYS A 4 12.622 1.187 -1.328 1.00 2.41 C ATOM 55 CG LYS A 4 12.558 2.701 -1.439 1.00 32.15 C ATOM 56 CD LYS A 4 13.632 3.238 -2.370 1.00 13.13 C ATOM 57 CE LYS A 4 15.024 3.026 -1.795 1.00 41.35 C ATOM 58 NZ LYS A 4 15.977 4.076 -2.250 1.00 42.40 N ATOM 0 H LYS A 4 10.236 1.464 -1.871 1.00 31.54 H new ATOM 0 HA LYS A 4 11.605 -0.497 -0.462 1.00 20.24 H new ATOM 0 HB2 LYS A 4 13.590 0.902 -0.915 1.00 2.41 H new ATOM 0 HB3 LYS A 4 12.562 0.755 -2.327 1.00 2.41 H new ATOM 0 HG2 LYS A 4 11.576 2.999 -1.806 1.00 32.15 H new ATOM 0 HG3 LYS A 4 12.677 3.145 -0.450 1.00 32.15 H new ATOM 0 HD2 LYS A 4 13.557 2.742 -3.338 1.00 13.13 H new ATOM 0 HD3 LYS A 4 13.467 4.301 -2.543 1.00 13.13 H new ATOM 0 HE2 LYS A 4 14.972 3.030 -0.706 1.00 41.35 H new ATOM 0 HE3 LYS A 4 15.395 2.045 -2.093 1.00 41.35 H new ATOM 0 HZ1 LYS A 4 16.914 3.897 -1.837 1.00 42.40 H new ATOM 0 HZ2 LYS A 4 16.046 4.056 -3.287 1.00 42.40 H new ATOM 0 HZ3 LYS A 4 15.637 5.010 -1.944 1.00 42.40 H new ATOM 72 N CYS A 5 12.779 0.747 1.605 1.00 42.02 N ATOM 73 CA CYS A 5 13.039 1.157 2.979 1.00 5.04 C ATOM 74 C CYS A 5 14.318 1.985 3.067 1.00 10.52 C ATOM 75 O CYS A 5 15.279 1.742 2.338 1.00 23.40 O ATOM 76 CB CYS A 5 13.150 -0.070 3.887 1.00 2.52 C ATOM 77 SG CYS A 5 12.536 0.201 5.581 1.00 51.02 S ATOM 0 H CYS A 5 13.523 0.191 1.183 1.00 42.02 H new ATOM 0 HA CYS A 5 12.204 1.773 3.312 1.00 5.04 H new ATOM 0 HB2 CYS A 5 12.594 -0.893 3.438 1.00 2.52 H new ATOM 0 HB3 CYS A 5 14.194 -0.380 3.935 1.00 2.52 H new ATOM 82 N SER A 6 14.321 2.966 3.965 1.00 31.41 N ATOM 83 CA SER A 6 15.479 3.833 4.146 1.00 22.33 C ATOM 84 C SER A 6 15.267 4.785 5.319 1.00 15.20 C ATOM 85 O SER A 6 14.139 4.991 5.771 1.00 61.14 O ATOM 86 CB SER A 6 15.750 4.630 2.869 1.00 4.44 C ATOM 87 OG SER A 6 14.642 5.446 2.532 1.00 34.13 O ATOM 0 H SER A 6 13.534 3.180 4.578 1.00 31.41 H new ATOM 0 HA SER A 6 16.343 3.204 4.363 1.00 22.33 H new ATOM 0 HB2 SER A 6 16.635 5.251 3.005 1.00 4.44 H new ATOM 0 HB3 SER A 6 15.965 3.946 2.048 1.00 4.44 H new ATOM 0 HG SER A 6 14.841 5.946 1.713 1.00 34.13 H new ATOM 93 N LEU A 7 16.358 5.364 5.808 1.00 14.00 N ATOM 94 CA LEU A 7 16.293 6.296 6.929 1.00 74.33 C ATOM 95 C LEU A 7 15.319 7.433 6.636 1.00 73.50 C ATOM 96 O LEU A 7 14.988 7.718 5.485 1.00 14.31 O ATOM 97 CB LEU A 7 17.682 6.863 7.227 1.00 35.22 C ATOM 98 CG LEU A 7 18.587 5.995 8.102 1.00 11.44 C ATOM 99 CD1 LEU A 7 19.984 6.591 8.179 1.00 22.44 C ATOM 100 CD2 LEU A 7 17.993 5.841 9.495 1.00 4.22 C ATOM 0 H LEU A 7 17.298 5.205 5.446 1.00 14.00 H new ATOM 0 HA LEU A 7 15.934 5.751 7.802 1.00 74.33 H new ATOM 0 HB2 LEU A 7 18.190 7.043 6.280 1.00 35.22 H new ATOM 0 HB3 LEU A 7 17.561 7.831 7.713 1.00 35.22 H new ATOM 0 HG LEU A 7 18.660 5.006 7.649 1.00 11.44 H new ATOM 0 HD11 LEU A 7 20.615 5.960 8.806 1.00 22.44 H new ATOM 0 HD12 LEU A 7 20.410 6.649 7.178 1.00 22.44 H new ATOM 0 HD13 LEU A 7 19.930 7.591 8.609 1.00 22.44 H new ATOM 0 HD21 LEU A 7 18.650 5.220 10.104 1.00 4.22 H new ATOM 0 HD22 LEU A 7 17.890 6.823 9.957 1.00 4.22 H new ATOM 0 HD23 LEU A 7 17.013 5.369 9.423 1.00 4.22 H new ATOM 112 N PRO A 8 14.849 8.099 7.701 1.00 5.11 N ATOM 113 CA PRO A 8 13.909 9.218 7.584 1.00 61.52 C ATOM 114 C PRO A 8 14.554 10.456 6.970 1.00 24.54 C ATOM 115 O PRO A 8 13.862 11.379 6.542 1.00 25.31 O ATOM 116 CB PRO A 8 13.500 9.490 9.033 1.00 11.43 C ATOM 117 CG PRO A 8 14.642 8.991 9.850 1.00 53.33 C ATOM 118 CD PRO A 8 15.201 7.813 9.102 1.00 23.31 C ATOM 0 HA PRO A 8 13.072 8.980 6.928 1.00 61.52 H new ATOM 0 HB2 PRO A 8 13.327 10.553 9.202 1.00 11.43 H new ATOM 0 HB3 PRO A 8 12.575 8.972 9.287 1.00 11.43 H new ATOM 0 HG2 PRO A 8 15.398 9.766 9.979 1.00 53.33 H new ATOM 0 HG3 PRO A 8 14.311 8.699 10.847 1.00 53.33 H new ATOM 0 HD2 PRO A 8 16.279 7.727 9.236 1.00 23.31 H new ATOM 0 HD3 PRO A 8 14.762 6.875 9.443 1.00 23.31 H new ATOM 126 N GLN A 9 15.883 10.467 6.931 1.00 32.03 N ATOM 127 CA GLN A 9 16.620 11.593 6.370 1.00 64.41 C ATOM 128 C GLN A 9 16.551 11.583 4.846 1.00 2.34 C ATOM 129 O GLN A 9 16.711 12.620 4.203 1.00 53.11 O ATOM 130 CB GLN A 9 18.080 11.552 6.826 1.00 32.13 C ATOM 131 CG GLN A 9 18.832 10.319 6.351 1.00 14.02 C ATOM 132 CD GLN A 9 20.199 10.186 6.993 1.00 34.30 C ATOM 133 OE1 GLN A 9 20.428 10.675 8.099 1.00 20.15 O ATOM 134 NE2 GLN A 9 21.116 9.521 6.300 1.00 33.33 N ATOM 0 H GLN A 9 16.470 9.710 7.281 1.00 32.03 H new ATOM 0 HA GLN A 9 16.159 12.513 6.731 1.00 64.41 H new ATOM 0 HB2 GLN A 9 18.591 12.442 6.460 1.00 32.13 H new ATOM 0 HB3 GLN A 9 18.113 11.590 7.915 1.00 32.13 H new ATOM 0 HG2 GLN A 9 18.242 9.430 6.574 1.00 14.02 H new ATOM 0 HG3 GLN A 9 18.946 10.363 5.268 1.00 14.02 H new ATOM 0 HE21 GLN A 9 20.882 9.132 5.386 1.00 33.33 H new ATOM 0 HE22 GLN A 9 22.054 9.399 6.681 1.00 33.33 H new ATOM 143 N GLN A 10 16.313 10.406 4.277 1.00 41.20 N ATOM 144 CA GLN A 10 16.224 10.263 2.829 1.00 63.14 C ATOM 145 C GLN A 10 14.839 9.777 2.414 1.00 44.24 C ATOM 146 O GLN A 10 14.662 9.231 1.324 1.00 0.04 O ATOM 147 CB GLN A 10 17.291 9.289 2.325 1.00 43.51 C ATOM 148 CG GLN A 10 18.660 9.926 2.147 1.00 42.01 C ATOM 149 CD GLN A 10 19.440 9.322 0.996 1.00 74.35 C ATOM 150 OE1 GLN A 10 19.784 8.140 1.016 1.00 33.44 O ATOM 151 NE2 GLN A 10 19.722 10.132 -0.018 1.00 24.30 N ATOM 0 H GLN A 10 16.178 9.538 4.796 1.00 41.20 H new ATOM 0 HA GLN A 10 16.395 11.242 2.381 1.00 63.14 H new ATOM 0 HB2 GLN A 10 17.374 8.459 3.027 1.00 43.51 H new ATOM 0 HB3 GLN A 10 16.968 8.870 1.372 1.00 43.51 H new ATOM 0 HG2 GLN A 10 18.539 10.996 1.977 1.00 42.01 H new ATOM 0 HG3 GLN A 10 19.232 9.812 3.068 1.00 42.01 H new ATOM 0 HE21 GLN A 10 19.417 11.105 0.007 1.00 24.30 H new ATOM 0 HE22 GLN A 10 20.243 9.781 -0.821 1.00 24.30 H new ATOM 160 N CYS A 11 13.860 9.979 3.289 1.00 41.32 N ATOM 161 CA CYS A 11 12.491 9.562 3.015 1.00 74.44 C ATOM 162 C CYS A 11 11.580 10.772 2.828 1.00 32.25 C ATOM 163 O CYS A 11 10.355 10.644 2.818 1.00 21.22 O ATOM 164 CB CYS A 11 11.965 8.684 4.153 1.00 42.43 C ATOM 165 SG CYS A 11 10.652 7.525 3.653 1.00 52.34 S ATOM 0 H CYS A 11 13.990 10.430 4.195 1.00 41.32 H new ATOM 0 HA CYS A 11 12.492 8.984 2.091 1.00 74.44 H new ATOM 0 HB2 CYS A 11 12.795 8.116 4.573 1.00 42.43 H new ATOM 0 HB3 CYS A 11 11.584 9.327 4.947 1.00 42.43 H new ATOM 170 N ILE A 12 12.186 11.945 2.681 1.00 24.35 N ATOM 171 CA ILE A 12 11.431 13.177 2.494 1.00 34.13 C ATOM 172 C ILE A 12 10.761 13.208 1.125 1.00 54.22 C ATOM 173 O ILE A 12 9.658 13.734 0.972 1.00 33.15 O ATOM 174 CB ILE A 12 12.331 14.418 2.641 1.00 23.41 C ATOM 175 CG1 ILE A 12 12.799 14.566 4.090 1.00 2.42 C ATOM 176 CG2 ILE A 12 11.591 15.666 2.187 1.00 14.50 C ATOM 177 CD1 ILE A 12 13.947 13.649 4.452 1.00 55.41 C ATOM 0 H ILE A 12 13.199 12.068 2.688 1.00 24.35 H new ATOM 0 HA ILE A 12 10.667 13.199 3.271 1.00 34.13 H new ATOM 0 HB ILE A 12 13.208 14.290 2.007 1.00 23.41 H new ATOM 0 HG12 ILE A 12 13.102 15.599 4.262 1.00 2.42 H new ATOM 0 HG13 ILE A 12 11.960 14.365 4.756 1.00 2.42 H new ATOM 0 HG21 ILE A 12 12.241 16.534 2.297 1.00 14.50 H new ATOM 0 HG22 ILE A 12 11.303 15.558 1.141 1.00 14.50 H new ATOM 0 HG23 ILE A 12 10.698 15.801 2.797 1.00 14.50 H new ATOM 0 HD11 ILE A 12 14.226 13.809 5.494 1.00 55.41 H new ATOM 0 HD12 ILE A 12 13.642 12.612 4.313 1.00 55.41 H new ATOM 0 HD13 ILE A 12 14.801 13.865 3.811 1.00 55.41 H new ATOM 189 N LYS A 13 11.434 12.640 0.130 1.00 74.00 N ATOM 190 CA LYS A 13 10.903 12.599 -1.228 1.00 24.03 C ATOM 191 C LYS A 13 9.530 11.937 -1.256 1.00 34.34 C ATOM 192 O LYS A 13 8.533 12.536 -1.659 1.00 11.41 O ATOM 193 CB LYS A 13 11.864 11.844 -2.150 1.00 11.33 C ATOM 194 CG LYS A 13 12.592 12.742 -3.135 1.00 71.24 C ATOM 195 CD LYS A 13 11.719 13.079 -4.332 1.00 71.15 C ATOM 196 CE LYS A 13 12.517 13.771 -5.427 1.00 71.31 C ATOM 197 NZ LYS A 13 13.491 12.847 -6.072 1.00 33.32 N ATOM 0 H LYS A 13 12.349 12.201 0.238 1.00 74.00 H new ATOM 0 HA LYS A 13 10.799 13.625 -1.582 1.00 24.03 H new ATOM 0 HB2 LYS A 13 12.598 11.315 -1.542 1.00 11.33 H new ATOM 0 HB3 LYS A 13 11.306 11.089 -2.703 1.00 11.33 H new ATOM 0 HG2 LYS A 13 12.896 13.661 -2.635 1.00 71.24 H new ATOM 0 HG3 LYS A 13 13.502 12.248 -3.475 1.00 71.24 H new ATOM 0 HD2 LYS A 13 11.273 12.166 -4.727 1.00 71.15 H new ATOM 0 HD3 LYS A 13 10.899 13.723 -4.016 1.00 71.15 H new ATOM 0 HE2 LYS A 13 11.835 14.163 -6.181 1.00 71.31 H new ATOM 0 HE3 LYS A 13 13.050 14.623 -5.005 1.00 71.31 H new ATOM 0 HZ1 LYS A 13 13.829 13.265 -6.962 1.00 33.32 H new ATOM 0 HZ2 LYS A 13 14.298 12.693 -5.434 1.00 33.32 H new ATOM 0 HZ3 LYS A 13 13.028 11.937 -6.270 1.00 33.32 H new ATOM 211 N PRO A 14 9.473 10.671 -0.816 1.00 31.30 N ATOM 212 CA PRO A 14 8.226 9.901 -0.779 1.00 21.31 C ATOM 213 C PRO A 14 7.258 10.416 0.281 1.00 61.51 C ATOM 214 O PRO A 14 6.107 9.984 0.347 1.00 54.34 O ATOM 215 CB PRO A 14 8.694 8.485 -0.433 1.00 72.24 C ATOM 216 CG PRO A 14 9.982 8.677 0.289 1.00 2.25 C ATOM 217 CD PRO A 14 10.622 9.894 -0.321 1.00 34.23 C ATOM 0 HA PRO A 14 7.679 9.966 -1.719 1.00 21.31 H new ATOM 0 HB2 PRO A 14 7.964 7.968 0.190 1.00 72.24 H new ATOM 0 HB3 PRO A 14 8.830 7.883 -1.331 1.00 72.24 H new ATOM 0 HG2 PRO A 14 9.813 8.818 1.357 1.00 2.25 H new ATOM 0 HG3 PRO A 14 10.624 7.803 0.181 1.00 2.25 H new ATOM 0 HD2 PRO A 14 11.200 10.455 0.413 1.00 34.23 H new ATOM 0 HD3 PRO A 14 11.305 9.627 -1.128 1.00 34.23 H new ATOM 225 N CYS A 15 7.732 11.340 1.109 1.00 10.41 N ATOM 226 CA CYS A 15 6.909 11.915 2.166 1.00 32.44 C ATOM 227 C CYS A 15 6.974 13.439 2.139 1.00 31.02 C ATOM 228 O CYS A 15 7.059 14.087 3.183 1.00 64.14 O ATOM 229 CB CYS A 15 7.364 11.398 3.533 1.00 53.11 C ATOM 230 SG CYS A 15 7.554 9.588 3.618 1.00 44.41 S ATOM 0 H CYS A 15 8.683 11.707 1.068 1.00 10.41 H new ATOM 0 HA CYS A 15 5.877 11.610 1.994 1.00 32.44 H new ATOM 0 HB2 CYS A 15 8.315 11.865 3.788 1.00 53.11 H new ATOM 0 HB3 CYS A 15 6.643 11.713 4.287 1.00 53.11 H new ATOM 235 N LYS A 16 6.933 14.006 0.938 1.00 33.12 N ATOM 236 CA LYS A 16 6.985 15.454 0.773 1.00 62.42 C ATOM 237 C LYS A 16 5.589 16.062 0.857 1.00 31.10 C ATOM 238 O LYS A 16 5.360 17.013 1.604 1.00 41.41 O ATOM 239 CB LYS A 16 7.629 15.811 -0.569 1.00 12.32 C ATOM 240 CG LYS A 16 7.687 17.305 -0.836 1.00 53.35 C ATOM 241 CD LYS A 16 8.739 17.645 -1.879 1.00 74.53 C ATOM 242 CE LYS A 16 8.307 17.204 -3.270 1.00 24.13 C ATOM 243 NZ LYS A 16 9.032 17.948 -4.337 1.00 31.01 N ATOM 0 H LYS A 16 6.864 13.485 0.064 1.00 33.12 H new ATOM 0 HA LYS A 16 7.590 15.866 1.581 1.00 62.42 H new ATOM 0 HB2 LYS A 16 8.640 15.406 -0.597 1.00 12.32 H new ATOM 0 HB3 LYS A 16 7.070 15.328 -1.371 1.00 12.32 H new ATOM 0 HG2 LYS A 16 6.711 17.653 -1.175 1.00 53.35 H new ATOM 0 HG3 LYS A 16 7.909 17.833 0.091 1.00 53.35 H new ATOM 0 HD2 LYS A 16 8.921 18.720 -1.877 1.00 74.53 H new ATOM 0 HD3 LYS A 16 9.681 17.162 -1.619 1.00 74.53 H new ATOM 0 HE2 LYS A 16 8.488 16.135 -3.385 1.00 24.13 H new ATOM 0 HE3 LYS A 16 7.234 17.359 -3.384 1.00 24.13 H new ATOM 0 HZ1 LYS A 16 8.710 17.619 -5.270 1.00 31.01 H new ATOM 0 HZ2 LYS A 16 8.839 18.966 -4.243 1.00 31.01 H new ATOM 0 HZ3 LYS A 16 10.054 17.780 -4.244 1.00 31.01 H new ATOM 257 N ASP A 17 4.659 15.506 0.088 1.00 2.01 N ATOM 258 CA ASP A 17 3.284 15.992 0.078 1.00 44.31 C ATOM 259 C ASP A 17 2.674 15.926 1.475 1.00 42.25 C ATOM 260 O ASP A 17 1.731 16.653 1.785 1.00 20.25 O ATOM 261 CB ASP A 17 2.439 15.175 -0.901 1.00 1.44 C ATOM 262 CG ASP A 17 2.203 13.758 -0.418 1.00 33.21 C ATOM 263 OD1 ASP A 17 1.206 13.534 0.301 1.00 23.12 O ATOM 264 OD2 ASP A 17 3.014 12.872 -0.760 1.00 14.11 O ATOM 0 H ASP A 17 4.832 14.718 -0.537 1.00 2.01 H new ATOM 0 HA ASP A 17 3.295 17.033 -0.245 1.00 44.31 H new ATOM 0 HB2 ASP A 17 1.479 15.670 -1.049 1.00 1.44 H new ATOM 0 HB3 ASP A 17 2.936 15.147 -1.871 1.00 1.44 H new ATOM 269 N ALA A 18 3.219 15.049 2.312 1.00 53.33 N ATOM 270 CA ALA A 18 2.729 14.889 3.675 1.00 33.10 C ATOM 271 C ALA A 18 3.493 15.787 4.642 1.00 31.32 C ATOM 272 O ALA A 18 3.100 15.948 5.797 1.00 40.22 O ATOM 273 CB ALA A 18 2.835 13.434 4.106 1.00 23.34 C ATOM 0 H ALA A 18 4.000 14.439 2.070 1.00 53.33 H new ATOM 0 HA ALA A 18 1.681 15.187 3.696 1.00 33.10 H new ATOM 0 HB1 ALA A 18 2.466 13.329 5.126 1.00 23.34 H new ATOM 0 HB2 ALA A 18 2.239 12.812 3.438 1.00 23.34 H new ATOM 0 HB3 ALA A 18 3.877 13.117 4.063 1.00 23.34 H new ATOM 279 N GLY A 19 4.588 16.369 4.163 1.00 61.42 N ATOM 280 CA GLY A 19 5.390 17.242 4.999 1.00 45.32 C ATOM 281 C GLY A 19 6.047 16.503 6.148 1.00 53.01 C ATOM 282 O GLY A 19 6.404 17.106 7.159 1.00 10.33 O ATOM 0 H GLY A 19 4.934 16.251 3.211 1.00 61.42 H new ATOM 0 HA2 GLY A 19 6.159 17.717 4.390 1.00 45.32 H new ATOM 0 HA3 GLY A 19 4.761 18.038 5.396 1.00 45.32 H new ATOM 286 N MET A 20 6.204 15.192 5.993 1.00 2.53 N ATOM 287 CA MET A 20 6.822 14.370 7.027 1.00 14.24 C ATOM 288 C MET A 20 8.163 14.955 7.459 1.00 54.32 C ATOM 289 O MET A 20 8.856 15.593 6.666 1.00 12.01 O ATOM 290 CB MET A 20 7.015 12.939 6.523 1.00 20.20 C ATOM 291 CG MET A 20 7.786 12.053 7.488 1.00 12.25 C ATOM 292 SD MET A 20 9.549 11.988 7.115 1.00 74.22 S ATOM 293 CE MET A 20 9.677 10.364 6.369 1.00 13.34 C ATOM 0 H MET A 20 5.912 14.677 5.162 1.00 2.53 H new ATOM 0 HA MET A 20 6.157 14.357 7.891 1.00 14.24 H new ATOM 0 HB2 MET A 20 6.038 12.494 6.336 1.00 20.20 H new ATOM 0 HB3 MET A 20 7.541 12.967 5.569 1.00 20.20 H new ATOM 0 HG2 MET A 20 7.647 12.422 8.504 1.00 12.25 H new ATOM 0 HG3 MET A 20 7.375 11.044 7.456 1.00 12.25 H new ATOM 0 HE1 MET A 20 10.583 9.871 6.723 1.00 13.34 H new ATOM 0 HE2 MET A 20 8.808 9.767 6.645 1.00 13.34 H new ATOM 0 HE3 MET A 20 9.718 10.464 5.284 1.00 13.34 H new ATOM 303 N ARG A 21 8.522 14.734 8.719 1.00 14.42 N ATOM 304 CA ARG A 21 9.779 15.241 9.256 1.00 51.45 C ATOM 305 C ARG A 21 10.677 14.095 9.712 1.00 13.23 C ATOM 306 O ARG A 21 11.900 14.163 9.588 1.00 13.33 O ATOM 307 CB ARG A 21 9.513 16.192 10.424 1.00 1.12 C ATOM 308 CG ARG A 21 8.673 17.401 10.047 1.00 74.02 C ATOM 309 CD ARG A 21 8.866 18.543 11.032 1.00 53.21 C ATOM 310 NE ARG A 21 10.098 19.283 10.777 1.00 45.53 N ATOM 311 CZ ARG A 21 10.350 20.487 11.279 1.00 4.04 C ATOM 312 NH1 ARG A 21 9.460 21.083 12.060 1.00 32.43 N ATOM 313 NH2 ARG A 21 11.496 21.097 11.001 1.00 15.04 N ATOM 0 H ARG A 21 7.960 14.207 9.387 1.00 14.42 H new ATOM 0 HA ARG A 21 10.290 15.786 8.463 1.00 51.45 H new ATOM 0 HB2 ARG A 21 9.009 15.644 11.220 1.00 1.12 H new ATOM 0 HB3 ARG A 21 10.466 16.534 10.827 1.00 1.12 H new ATOM 0 HG2 ARG A 21 8.942 17.734 9.045 1.00 74.02 H new ATOM 0 HG3 ARG A 21 7.621 17.119 10.017 1.00 74.02 H new ATOM 0 HD2 ARG A 21 8.016 19.222 10.971 1.00 53.21 H new ATOM 0 HD3 ARG A 21 8.885 18.147 12.047 1.00 53.21 H new ATOM 0 HE ARG A 21 10.804 18.852 10.181 1.00 45.53 H new ATOM 0 HH11 ARG A 21 8.579 20.617 12.277 1.00 32.43 H new ATOM 0 HH12 ARG A 21 9.656 22.007 12.444 1.00 32.43 H new ATOM 0 HH21 ARG A 21 12.184 20.641 10.401 1.00 15.04 H new ATOM 0 HH22 ARG A 21 11.688 22.021 11.387 1.00 15.04 H new ATOM 327 N PHE A 22 10.061 13.043 10.242 1.00 40.24 N ATOM 328 CA PHE A 22 10.804 11.883 10.719 1.00 61.44 C ATOM 329 C PHE A 22 10.001 10.601 10.515 1.00 40.32 C ATOM 330 O PHE A 22 9.109 10.283 11.300 1.00 51.21 O ATOM 331 CB PHE A 22 11.155 12.048 12.199 1.00 52.13 C ATOM 332 CG PHE A 22 11.759 13.383 12.526 1.00 45.51 C ATOM 333 CD1 PHE A 22 10.952 14.482 12.775 1.00 24.25 C ATOM 334 CD2 PHE A 22 13.135 13.540 12.584 1.00 12.44 C ATOM 335 CE1 PHE A 22 11.506 15.712 13.076 1.00 63.21 C ATOM 336 CE2 PHE A 22 13.695 14.768 12.885 1.00 54.03 C ATOM 337 CZ PHE A 22 12.879 15.855 13.132 1.00 60.22 C ATOM 0 H PHE A 22 9.050 12.970 10.352 1.00 40.24 H new ATOM 0 HA PHE A 22 11.725 11.810 10.141 1.00 61.44 H new ATOM 0 HB2 PHE A 22 10.253 11.910 12.796 1.00 52.13 H new ATOM 0 HB3 PHE A 22 11.852 11.262 12.489 1.00 52.13 H new ATOM 0 HD1 PHE A 22 9.878 14.376 12.733 1.00 24.25 H new ATOM 0 HD2 PHE A 22 13.777 12.693 12.392 1.00 12.44 H new ATOM 0 HE1 PHE A 22 10.866 16.561 13.267 1.00 63.21 H new ATOM 0 HE2 PHE A 22 14.769 14.877 12.927 1.00 54.03 H new ATOM 0 HZ PHE A 22 13.314 16.815 13.368 1.00 60.22 H new ATOM 347 N GLY A 23 10.325 9.869 9.453 1.00 51.31 N ATOM 348 CA GLY A 23 9.625 8.632 9.164 1.00 74.45 C ATOM 349 C GLY A 23 10.193 7.452 9.927 1.00 61.34 C ATOM 350 O GLY A 23 10.978 7.625 10.859 1.00 44.31 O ATOM 0 H GLY A 23 11.060 10.111 8.788 1.00 51.31 H new ATOM 0 HA2 GLY A 23 8.570 8.748 9.414 1.00 74.45 H new ATOM 0 HA3 GLY A 23 9.679 8.429 8.094 1.00 74.45 H new ATOM 354 N LYS A 24 9.795 6.247 9.532 1.00 22.12 N ATOM 355 CA LYS A 24 10.269 5.032 10.185 1.00 43.41 C ATOM 356 C LYS A 24 10.449 3.905 9.173 1.00 54.31 C ATOM 357 O LYS A 24 9.523 3.567 8.435 1.00 71.32 O ATOM 358 CB LYS A 24 9.289 4.600 11.277 1.00 33.14 C ATOM 359 CG LYS A 24 9.605 5.183 12.644 1.00 73.11 C ATOM 360 CD LYS A 24 10.654 4.359 13.372 1.00 14.53 C ATOM 361 CE LYS A 24 12.059 4.857 13.074 1.00 44.45 C ATOM 362 NZ LYS A 24 13.024 4.468 14.139 1.00 31.02 N ATOM 0 H LYS A 24 9.145 6.086 8.763 1.00 22.12 H new ATOM 0 HA LYS A 24 11.237 5.247 10.638 1.00 43.41 H new ATOM 0 HB2 LYS A 24 8.281 4.899 10.988 1.00 33.14 H new ATOM 0 HB3 LYS A 24 9.291 3.512 11.346 1.00 33.14 H new ATOM 0 HG2 LYS A 24 9.960 6.207 12.531 1.00 73.11 H new ATOM 0 HG3 LYS A 24 8.695 5.225 13.242 1.00 73.11 H new ATOM 0 HD2 LYS A 24 10.472 4.402 14.446 1.00 14.53 H new ATOM 0 HD3 LYS A 24 10.567 3.314 13.076 1.00 14.53 H new ATOM 0 HE2 LYS A 24 12.392 4.454 12.118 1.00 44.45 H new ATOM 0 HE3 LYS A 24 12.046 5.942 12.975 1.00 44.45 H new ATOM 0 HZ1 LYS A 24 13.970 4.827 13.898 1.00 31.02 H new ATOM 0 HZ2 LYS A 24 12.721 4.874 15.047 1.00 31.02 H new ATOM 0 HZ3 LYS A 24 13.056 3.431 14.217 1.00 31.02 H new ATOM 376 N CYS A 25 11.644 3.327 9.144 1.00 24.44 N ATOM 377 CA CYS A 25 11.945 2.237 8.224 1.00 23.31 C ATOM 378 C CYS A 25 11.746 0.883 8.900 1.00 53.20 C ATOM 379 O CYS A 25 12.431 0.554 9.868 1.00 41.24 O ATOM 380 CB CYS A 25 13.382 2.356 7.711 1.00 11.14 C ATOM 381 SG CYS A 25 13.944 0.925 6.735 1.00 24.43 S ATOM 0 H CYS A 25 12.421 3.595 9.748 1.00 24.44 H new ATOM 0 HA CYS A 25 11.258 2.307 7.381 1.00 23.31 H new ATOM 0 HB2 CYS A 25 13.465 3.254 7.099 1.00 11.14 H new ATOM 0 HB3 CYS A 25 14.051 2.487 8.562 1.00 11.14 H new ATOM 386 N MET A 26 10.802 0.103 8.383 1.00 43.15 N ATOM 387 CA MET A 26 10.513 -1.215 8.935 1.00 64.20 C ATOM 388 C MET A 26 9.766 -2.077 7.923 1.00 72.15 C ATOM 389 O MET A 26 9.062 -1.562 7.055 1.00 14.03 O ATOM 390 CB MET A 26 9.690 -1.085 10.218 1.00 41.01 C ATOM 391 CG MET A 26 10.534 -1.063 11.482 1.00 60.40 C ATOM 392 SD MET A 26 9.654 -1.712 12.916 1.00 61.33 S ATOM 393 CE MET A 26 9.508 -3.441 12.469 1.00 13.33 C ATOM 0 H MET A 26 10.225 0.361 7.583 1.00 43.15 H new ATOM 0 HA MET A 26 11.461 -1.699 9.168 1.00 64.20 H new ATOM 0 HB2 MET A 26 9.099 -0.170 10.170 1.00 41.01 H new ATOM 0 HB3 MET A 26 8.987 -1.916 10.275 1.00 41.01 H new ATOM 0 HG2 MET A 26 11.439 -1.649 11.320 1.00 60.40 H new ATOM 0 HG3 MET A 26 10.849 -0.040 11.686 1.00 60.40 H new ATOM 0 HE1 MET A 26 9.427 -4.045 13.373 1.00 13.33 H new ATOM 0 HE2 MET A 26 8.618 -3.584 11.856 1.00 13.33 H new ATOM 0 HE3 MET A 26 10.390 -3.747 11.906 1.00 13.33 H new ATOM 403 N ASN A 27 9.925 -3.391 8.039 1.00 34.52 N ATOM 404 CA ASN A 27 9.265 -4.324 7.133 1.00 71.50 C ATOM 405 C ASN A 27 9.574 -3.981 5.679 1.00 61.10 C ATOM 406 O ASN A 27 8.719 -4.112 4.803 1.00 61.52 O ATOM 407 CB ASN A 27 7.752 -4.307 7.362 1.00 22.22 C ATOM 408 CG ASN A 27 7.370 -4.818 8.738 1.00 60.41 C ATOM 409 OD1 ASN A 27 7.257 -4.046 9.690 1.00 60.20 O ATOM 410 ND2 ASN A 27 7.169 -6.126 8.848 1.00 63.50 N ATOM 0 H ASN A 27 10.505 -3.834 8.751 1.00 34.52 H new ATOM 0 HA ASN A 27 9.646 -5.324 7.341 1.00 71.50 H new ATOM 0 HB2 ASN A 27 7.380 -3.290 7.239 1.00 22.22 H new ATOM 0 HB3 ASN A 27 7.265 -4.919 6.602 1.00 22.22 H new ATOM 0 HD21 ASN A 27 6.910 -6.528 9.749 1.00 63.50 H new ATOM 0 HD22 ASN A 27 7.274 -6.729 8.032 1.00 63.50 H new ATOM 417 N LYS A 28 10.803 -3.541 5.429 1.00 14.12 N ATOM 418 CA LYS A 28 11.227 -3.180 4.082 1.00 64.01 C ATOM 419 C LYS A 28 10.344 -2.076 3.510 1.00 12.12 C ATOM 420 O LYS A 28 10.121 -2.008 2.301 1.00 2.32 O ATOM 421 CB LYS A 28 11.187 -4.406 3.167 1.00 55.25 C ATOM 422 CG LYS A 28 12.119 -5.523 3.604 1.00 54.44 C ATOM 423 CD LYS A 28 11.882 -6.792 2.802 1.00 4.31 C ATOM 424 CE LYS A 28 12.745 -6.828 1.550 1.00 74.54 C ATOM 425 NZ LYS A 28 12.227 -5.916 0.493 1.00 52.22 N ATOM 0 H LYS A 28 11.523 -3.426 6.142 1.00 14.12 H new ATOM 0 HA LYS A 28 12.250 -2.809 4.138 1.00 64.01 H new ATOM 0 HB2 LYS A 28 10.167 -4.789 3.131 1.00 55.25 H new ATOM 0 HB3 LYS A 28 11.449 -4.101 2.154 1.00 55.25 H new ATOM 0 HG2 LYS A 28 13.154 -5.203 3.483 1.00 54.44 H new ATOM 0 HG3 LYS A 28 11.971 -5.728 4.664 1.00 54.44 H new ATOM 0 HD2 LYS A 28 12.101 -7.662 3.422 1.00 4.31 H new ATOM 0 HD3 LYS A 28 10.830 -6.856 2.523 1.00 4.31 H new ATOM 0 HE2 LYS A 28 13.766 -6.545 1.805 1.00 74.54 H new ATOM 0 HE3 LYS A 28 12.783 -7.847 1.164 1.00 74.54 H new ATOM 0 HZ1 LYS A 28 12.469 -6.298 -0.444 1.00 52.22 H new ATOM 0 HZ2 LYS A 28 11.194 -5.837 0.579 1.00 52.22 H new ATOM 0 HZ3 LYS A 28 12.657 -4.976 0.605 1.00 52.22 H new ATOM 439 N LYS A 29 9.843 -1.212 4.387 1.00 44.44 N ATOM 440 CA LYS A 29 8.986 -0.108 3.970 1.00 62.23 C ATOM 441 C LYS A 29 9.227 1.125 4.835 1.00 31.30 C ATOM 442 O LYS A 29 9.584 1.012 6.008 1.00 13.32 O ATOM 443 CB LYS A 29 7.515 -0.520 4.049 1.00 75.51 C ATOM 444 CG LYS A 29 6.622 0.220 3.068 1.00 71.20 C ATOM 445 CD LYS A 29 5.158 0.120 3.462 1.00 53.22 C ATOM 446 CE LYS A 29 4.668 -1.320 3.430 1.00 45.44 C ATOM 447 NZ LYS A 29 4.788 -1.916 2.070 1.00 10.32 N ATOM 0 H LYS A 29 10.016 -1.255 5.391 1.00 44.44 H new ATOM 0 HA LYS A 29 9.233 0.141 2.938 1.00 62.23 H new ATOM 0 HB2 LYS A 29 7.436 -1.591 3.863 1.00 75.51 H new ATOM 0 HB3 LYS A 29 7.151 -0.345 5.062 1.00 75.51 H new ATOM 0 HG2 LYS A 29 6.917 1.268 3.025 1.00 71.20 H new ATOM 0 HG3 LYS A 29 6.760 -0.191 2.068 1.00 71.20 H new ATOM 0 HD2 LYS A 29 5.021 0.530 4.463 1.00 53.22 H new ATOM 0 HD3 LYS A 29 4.556 0.725 2.784 1.00 53.22 H new ATOM 0 HE2 LYS A 29 5.243 -1.915 4.140 1.00 45.44 H new ATOM 0 HE3 LYS A 29 3.627 -1.357 3.752 1.00 45.44 H new ATOM 0 HZ1 LYS A 29 4.170 -2.750 2.001 1.00 10.32 H new ATOM 0 HZ2 LYS A 29 4.504 -1.214 1.357 1.00 10.32 H new ATOM 0 HZ3 LYS A 29 5.774 -2.201 1.902 1.00 10.32 H new ATOM 461 N CYS A 30 9.028 2.301 4.249 1.00 22.15 N ATOM 462 CA CYS A 30 9.222 3.555 4.967 1.00 44.24 C ATOM 463 C CYS A 30 7.882 4.204 5.300 1.00 2.13 C ATOM 464 O CYS A 30 7.075 4.477 4.412 1.00 34.20 O ATOM 465 CB CYS A 30 10.074 4.516 4.134 1.00 14.23 C ATOM 466 SG CYS A 30 10.516 6.057 4.999 1.00 2.13 S ATOM 0 H CYS A 30 8.733 2.412 3.279 1.00 22.15 H new ATOM 0 HA CYS A 30 9.741 3.335 5.900 1.00 44.24 H new ATOM 0 HB2 CYS A 30 10.989 4.006 3.833 1.00 14.23 H new ATOM 0 HB3 CYS A 30 9.533 4.766 3.221 1.00 14.23 H new ATOM 471 N ARG A 31 7.653 4.449 6.586 1.00 25.34 N ATOM 472 CA ARG A 31 6.412 5.065 7.038 1.00 75.50 C ATOM 473 C ARG A 31 6.597 6.563 7.261 1.00 61.45 C ATOM 474 O ARG A 31 7.609 6.999 7.810 1.00 42.05 O ATOM 475 CB ARG A 31 5.929 4.402 8.330 1.00 41.12 C ATOM 476 CG ARG A 31 6.023 2.885 8.308 1.00 4.24 C ATOM 477 CD ARG A 31 5.507 2.277 9.603 1.00 73.44 C ATOM 478 NE ARG A 31 5.079 0.892 9.424 1.00 61.32 N ATOM 479 CZ ARG A 31 4.388 0.213 10.333 1.00 61.23 C ATOM 480 NH1 ARG A 31 4.048 0.788 11.478 1.00 51.23 N ATOM 481 NH2 ARG A 31 4.035 -1.044 10.097 1.00 64.52 N ATOM 0 H ARG A 31 8.311 4.230 7.334 1.00 25.34 H new ATOM 0 HA ARG A 31 5.661 4.921 6.261 1.00 75.50 H new ATOM 0 HB2 ARG A 31 6.517 4.782 9.165 1.00 41.12 H new ATOM 0 HB3 ARG A 31 4.894 4.691 8.512 1.00 41.12 H new ATOM 0 HG2 ARG A 31 5.448 2.496 7.468 1.00 4.24 H new ATOM 0 HG3 ARG A 31 7.059 2.586 8.152 1.00 4.24 H new ATOM 0 HD2 ARG A 31 6.289 2.320 10.361 1.00 73.44 H new ATOM 0 HD3 ARG A 31 4.671 2.870 9.974 1.00 73.44 H new ATOM 0 HE ARG A 31 5.324 0.420 8.553 1.00 61.32 H new ATOM 0 HH11 ARG A 31 4.317 1.754 11.663 1.00 51.23 H new ATOM 0 HH12 ARG A 31 3.517 0.264 12.174 1.00 51.23 H new ATOM 0 HH21 ARG A 31 4.294 -1.490 9.217 1.00 64.52 H new ATOM 0 HH22 ARG A 31 3.504 -1.564 10.796 1.00 64.52 H new ATOM 495 N CYS A 32 5.614 7.346 6.830 1.00 35.32 N ATOM 496 CA CYS A 32 5.668 8.795 6.981 1.00 75.22 C ATOM 497 C CYS A 32 4.804 9.252 8.153 1.00 52.43 C ATOM 498 O CYS A 32 3.636 8.878 8.260 1.00 32.11 O ATOM 499 CB CYS A 32 5.204 9.480 5.694 1.00 64.14 C ATOM 500 SG CYS A 32 5.876 8.736 4.172 1.00 3.33 S ATOM 0 H CYS A 32 4.770 7.001 6.373 1.00 35.32 H new ATOM 0 HA CYS A 32 6.702 9.076 7.183 1.00 75.22 H new ATOM 0 HB2 CYS A 32 4.115 9.449 5.651 1.00 64.14 H new ATOM 0 HB3 CYS A 32 5.492 10.531 5.730 1.00 64.14 H new