USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 189 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 16 LYS NZ :NH3+ 179:sc= 0.47 (180deg=0) USER MOD Set 1.2: A 19 ASN : amide:sc= 0.284 K(o=0.75,f=-2) USER MOD Set 2.1: A 11 GLN : amide:sc= 1.4 K(o=2.2,f=1.5) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.843 K(o=2.2,f=1.5) USER MOD Single : A 1 PHE N :NH3+ -133:sc= 0.264 (180deg=0.0116) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0764 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 179:sc= 0 (180deg=-0.00565) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 1.12 K(o=1.1,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.044 8.237 -1.196 1.00 10.00 N ATOM 2 CA PHE A 1 0.584 6.988 -0.628 1.00 10.00 C ATOM 3 C PHE A 1 -0.275 6.495 0.537 1.00 10.00 C ATOM 4 O PHE A 1 -0.961 7.285 1.183 1.00 10.00 O ATOM 5 CB PHE A 1 2.047 7.163 -0.188 1.00 10.00 C ATOM 6 CG PHE A 1 2.314 8.348 0.727 1.00 10.00 C ATOM 7 CD1 PHE A 1 1.890 8.327 2.071 1.00 10.00 C ATOM 8 CD2 PHE A 1 3.005 9.472 0.236 1.00 10.00 C ATOM 9 CE1 PHE A 1 2.136 9.429 2.908 1.00 10.00 C ATOM 10 CE2 PHE A 1 3.266 10.566 1.079 1.00 10.00 C ATOM 11 CZ PHE A 1 2.829 10.546 2.414 1.00 10.00 C ATOM 0 H1 PHE A 1 0.014 8.162 -2.233 1.00 10.00 H new ATOM 0 H2 PHE A 1 -0.917 8.397 -0.832 1.00 10.00 H new ATOM 0 H3 PHE A 1 0.654 9.034 -0.924 1.00 10.00 H new ATOM 0 HA PHE A 1 0.556 6.232 -1.413 1.00 10.00 H new ATOM 0 HB2 PHE A 1 2.367 6.253 0.320 1.00 10.00 H new ATOM 0 HB3 PHE A 1 2.667 7.266 -1.079 1.00 10.00 H new ATOM 0 HD1 PHE A 1 1.374 7.461 2.459 1.00 10.00 H new ATOM 0 HD2 PHE A 1 3.336 9.494 -0.792 1.00 10.00 H new ATOM 0 HE1 PHE A 1 1.792 9.417 3.932 1.00 10.00 H new ATOM 0 HE2 PHE A 1 3.803 11.423 0.700 1.00 10.00 H new ATOM 0 HZ PHE A 1 3.026 11.389 3.060 1.00 10.00 H new ATOM 23 N VAL A 2 -0.208 5.195 0.827 1.00 10.00 N ATOM 24 CA VAL A 2 -0.789 4.623 2.032 1.00 10.00 C ATOM 25 C VAL A 2 0.292 4.706 3.116 1.00 10.00 C ATOM 26 O VAL A 2 1.394 4.204 2.892 1.00 10.00 O ATOM 27 CB VAL A 2 -1.213 3.165 1.776 1.00 10.00 C ATOM 28 CG1 VAL A 2 -1.879 2.569 3.023 1.00 10.00 C ATOM 29 CG2 VAL A 2 -2.199 3.077 0.602 1.00 10.00 C ATOM 0 H VAL A 2 0.253 4.511 0.228 1.00 10.00 H new ATOM 0 HA VAL A 2 -1.684 5.162 2.342 1.00 10.00 H new ATOM 0 HB VAL A 2 -0.312 2.601 1.535 1.00 10.00 H new ATOM 0 HG11 VAL A 2 -2.171 1.538 2.822 1.00 10.00 H new ATOM 0 HG12 VAL A 2 -1.177 2.591 3.856 1.00 10.00 H new ATOM 0 HG13 VAL A 2 -2.763 3.154 3.278 1.00 10.00 H new ATOM 0 HG21 VAL A 2 -2.483 2.037 0.442 1.00 10.00 H new ATOM 0 HG22 VAL A 2 -3.088 3.665 0.829 1.00 10.00 H new ATOM 0 HG23 VAL A 2 -1.727 3.467 -0.300 1.00 10.00 H new ATOM 39 N PRO A 3 0.037 5.320 4.281 1.00 10.00 N ATOM 40 CA PRO A 3 1.035 5.435 5.335 1.00 10.00 C ATOM 41 C PRO A 3 1.141 4.117 6.116 1.00 10.00 C ATOM 42 O PRO A 3 0.999 4.103 7.335 1.00 10.00 O ATOM 43 CB PRO A 3 0.551 6.612 6.190 1.00 10.00 C ATOM 44 CG PRO A 3 -0.970 6.499 6.083 1.00 10.00 C ATOM 45 CD PRO A 3 -1.180 6.030 4.641 1.00 10.00 C ATOM 0 HA PRO A 3 2.044 5.618 4.965 1.00 10.00 H new ATOM 0 HB2 PRO A 3 0.892 6.530 7.222 1.00 10.00 H new ATOM 0 HB3 PRO A 3 0.914 7.566 5.809 1.00 10.00 H new ATOM 0 HG2 PRO A 3 -1.373 5.786 6.802 1.00 10.00 H new ATOM 0 HG3 PRO A 3 -1.460 7.454 6.272 1.00 10.00 H new ATOM 0 HD2 PRO A 3 -2.051 5.380 4.563 1.00 10.00 H new ATOM 0 HD3 PRO A 3 -1.353 6.875 3.975 1.00 10.00 H new ATOM 53 N ILE A 4 1.433 3.016 5.416 1.00 10.00 N ATOM 54 CA ILE A 4 1.366 1.640 5.903 1.00 10.00 C ATOM 55 C ILE A 4 1.936 1.463 7.306 1.00 10.00 C ATOM 56 O ILE A 4 1.265 0.973 8.211 1.00 10.00 O ATOM 57 CB ILE A 4 2.000 0.646 4.898 1.00 10.00 C ATOM 58 CG1 ILE A 4 2.928 1.239 3.815 1.00 10.00 C ATOM 59 CG2 ILE A 4 0.883 -0.124 4.183 1.00 10.00 C ATOM 60 CD1 ILE A 4 4.139 2.033 4.319 1.00 10.00 C ATOM 0 H ILE A 4 1.738 3.067 4.444 1.00 10.00 H new ATOM 0 HA ILE A 4 0.305 1.404 5.982 1.00 10.00 H new ATOM 0 HB ILE A 4 2.642 0.020 5.518 1.00 10.00 H new ATOM 0 HG12 ILE A 4 3.290 0.423 3.190 1.00 10.00 H new ATOM 0 HG13 ILE A 4 2.334 1.891 3.175 1.00 10.00 H new ATOM 0 HG21 ILE A 4 1.321 -0.826 3.474 1.00 10.00 H new ATOM 0 HG22 ILE A 4 0.291 -0.671 4.917 1.00 10.00 H new ATOM 0 HG23 ILE A 4 0.241 0.577 3.650 1.00 10.00 H new ATOM 0 HD11 ILE A 4 4.714 2.399 3.468 1.00 10.00 H new ATOM 0 HD12 ILE A 4 3.797 2.878 4.916 1.00 10.00 H new ATOM 0 HD13 ILE A 4 4.768 1.387 4.932 1.00 10.00 H new ATOM 72 N PHE A 5 3.188 1.870 7.463 1.00 10.00 N ATOM 73 CA PHE A 5 3.839 2.025 8.754 1.00 10.00 C ATOM 74 C PHE A 5 4.485 3.407 8.751 1.00 10.00 C ATOM 75 O PHE A 5 5.579 3.600 9.273 1.00 10.00 O ATOM 76 CB PHE A 5 4.814 0.869 9.025 1.00 10.00 C ATOM 77 CG PHE A 5 5.786 0.542 7.904 1.00 10.00 C ATOM 78 CD1 PHE A 5 5.439 -0.410 6.927 1.00 10.00 C ATOM 79 CD2 PHE A 5 7.077 1.101 7.903 1.00 10.00 C ATOM 80 CE1 PHE A 5 6.362 -0.765 5.928 1.00 10.00 C ATOM 81 CE2 PHE A 5 7.999 0.749 6.902 1.00 10.00 C ATOM 82 CZ PHE A 5 7.641 -0.182 5.912 1.00 10.00 C ATOM 0 H PHE A 5 3.793 2.107 6.676 1.00 10.00 H new ATOM 0 HA PHE A 5 3.131 1.971 9.581 1.00 10.00 H new ATOM 0 HB2 PHE A 5 5.389 1.107 9.920 1.00 10.00 H new ATOM 0 HB3 PHE A 5 4.233 -0.026 9.248 1.00 10.00 H new ATOM 0 HD1 PHE A 5 4.461 -0.869 6.945 1.00 10.00 H new ATOM 0 HD2 PHE A 5 7.361 1.803 8.674 1.00 10.00 H new ATOM 0 HE1 PHE A 5 6.088 -1.486 5.172 1.00 10.00 H new ATOM 0 HE2 PHE A 5 8.983 1.194 6.894 1.00 10.00 H new ATOM 0 HZ PHE A 5 8.347 -0.449 5.140 1.00 10.00 H new ATOM 92 N THR A 6 3.774 4.368 8.151 1.00 10.00 N ATOM 93 CA THR A 6 4.269 5.703 7.830 1.00 10.00 C ATOM 94 C THR A 6 5.140 5.603 6.575 1.00 10.00 C ATOM 95 O THR A 6 6.253 5.081 6.621 1.00 10.00 O ATOM 96 CB THR A 6 5.027 6.366 8.998 1.00 10.00 C ATOM 97 OG1 THR A 6 4.452 6.015 10.236 1.00 10.00 O ATOM 98 CG2 THR A 6 5.007 7.891 8.866 1.00 10.00 C ATOM 0 H THR A 6 2.804 4.228 7.867 1.00 10.00 H new ATOM 0 HA THR A 6 3.415 6.354 7.644 1.00 10.00 H new ATOM 0 HB THR A 6 6.056 6.008 8.959 1.00 10.00 H new ATOM 0 HG1 THR A 6 4.950 6.446 10.962 1.00 10.00 H new ATOM 0 HG21 THR A 6 5.548 8.336 9.701 1.00 10.00 H new ATOM 0 HG22 THR A 6 5.483 8.181 7.930 1.00 10.00 H new ATOM 0 HG23 THR A 6 3.976 8.243 8.873 1.00 10.00 H new ATOM 106 N TYR A 7 4.634 6.093 5.440 1.00 10.00 N ATOM 107 CA TYR A 7 5.281 5.930 4.142 1.00 10.00 C ATOM 108 C TYR A 7 6.746 6.364 4.171 1.00 10.00 C ATOM 109 O TYR A 7 7.597 5.702 3.585 1.00 10.00 O ATOM 110 CB TYR A 7 4.501 6.691 3.069 1.00 10.00 C ATOM 111 CG TYR A 7 5.166 6.662 1.708 1.00 10.00 C ATOM 112 CD1 TYR A 7 5.197 5.463 0.972 1.00 10.00 C ATOM 113 CD2 TYR A 7 5.883 7.783 1.249 1.00 10.00 C ATOM 114 CE1 TYR A 7 5.947 5.384 -0.214 1.00 10.00 C ATOM 115 CE2 TYR A 7 6.635 7.701 0.065 1.00 10.00 C ATOM 116 CZ TYR A 7 6.678 6.499 -0.659 1.00 10.00 C ATOM 117 OH TYR A 7 7.443 6.416 -1.784 1.00 10.00 O ATOM 0 H TYR A 7 3.759 6.616 5.399 1.00 10.00 H new ATOM 0 HA TYR A 7 5.275 4.868 3.896 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.501 6.265 2.986 1.00 10.00 H new ATOM 0 HB3 TYR A 7 4.380 7.727 3.384 1.00 10.00 H new ATOM 0 HD1 TYR A 7 4.644 4.603 1.319 1.00 10.00 H new ATOM 0 HD2 TYR A 7 5.855 8.707 1.807 1.00 10.00 H new ATOM 0 HE1 TYR A 7 5.962 4.466 -0.783 1.00 10.00 H new ATOM 0 HE2 TYR A 7 7.180 8.564 -0.288 1.00 10.00 H new ATOM 0 HH TYR A 7 7.879 7.278 -1.947 1.00 10.00 H new ATOM 127 N GLY A 8 7.038 7.457 4.876 1.00 10.00 N ATOM 128 CA GLY A 8 8.394 7.946 5.080 1.00 10.00 C ATOM 129 C GLY A 8 9.357 6.833 5.503 1.00 10.00 C ATOM 130 O GLY A 8 10.480 6.769 5.007 1.00 10.00 O ATOM 0 H GLY A 8 6.327 8.033 5.326 1.00 10.00 H new ATOM 0 HA2 GLY A 8 8.755 8.405 4.159 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.386 8.725 5.842 1.00 10.00 H new ATOM 134 N GLU A 9 8.926 5.944 6.403 1.00 10.00 N ATOM 135 CA GLU A 9 9.754 4.844 6.873 1.00 10.00 C ATOM 136 C GLU A 9 10.006 3.847 5.740 1.00 10.00 C ATOM 137 O GLU A 9 11.136 3.399 5.551 1.00 10.00 O ATOM 138 CB GLU A 9 9.095 4.164 8.077 1.00 10.00 C ATOM 139 CG GLU A 9 9.013 5.107 9.286 1.00 10.00 C ATOM 140 CD GLU A 9 8.301 4.458 10.471 1.00 10.00 C ATOM 141 OE1 GLU A 9 8.557 3.256 10.703 1.00 10.00 O ATOM 142 OE2 GLU A 9 7.526 5.183 11.133 1.00 10.00 O ATOM 0 H GLU A 9 7.996 5.972 6.821 1.00 10.00 H new ATOM 0 HA GLU A 9 10.719 5.236 7.194 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.093 3.833 7.805 1.00 10.00 H new ATOM 0 HB3 GLU A 9 9.662 3.273 8.348 1.00 10.00 H new ATOM 0 HG2 GLU A 9 10.019 5.402 9.585 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.486 6.017 9.001 1.00 10.00 H new ATOM 149 N LEU A 10 8.965 3.501 4.977 1.00 10.00 N ATOM 150 CA LEU A 10 9.113 2.620 3.824 1.00 10.00 C ATOM 151 C LEU A 10 10.089 3.242 2.827 1.00 10.00 C ATOM 152 O LEU A 10 11.005 2.574 2.353 1.00 10.00 O ATOM 153 CB LEU A 10 7.742 2.314 3.199 1.00 10.00 C ATOM 154 CG LEU A 10 7.811 1.259 2.076 1.00 10.00 C ATOM 155 CD1 LEU A 10 6.498 0.471 2.003 1.00 10.00 C ATOM 156 CD2 LEU A 10 8.056 1.881 0.693 1.00 10.00 C ATOM 0 H LEU A 10 8.010 3.820 5.141 1.00 10.00 H new ATOM 0 HA LEU A 10 9.530 1.664 4.140 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.065 1.963 3.978 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.318 3.235 2.799 1.00 10.00 H new ATOM 0 HG LEU A 10 8.650 0.609 2.325 1.00 10.00 H new ATOM 0 HD11 LEU A 10 6.562 -0.270 1.206 1.00 10.00 H new ATOM 0 HD12 LEU A 10 6.323 -0.033 2.953 1.00 10.00 H new ATOM 0 HD13 LEU A 10 5.674 1.155 1.798 1.00 10.00 H new ATOM 0 HD21 LEU A 10 8.095 1.093 -0.059 1.00 10.00 H new ATOM 0 HD22 LEU A 10 7.245 2.569 0.455 1.00 10.00 H new ATOM 0 HD23 LEU A 10 9.002 2.423 0.700 1.00 10.00 H new ATOM 168 N GLN A 11 9.906 4.527 2.516 1.00 10.00 N ATOM 169 CA GLN A 11 10.780 5.238 1.600 1.00 10.00 C ATOM 170 C GLN A 11 12.213 5.216 2.136 1.00 10.00 C ATOM 171 O GLN A 11 13.138 4.916 1.391 1.00 10.00 O ATOM 172 CB GLN A 11 10.258 6.663 1.353 1.00 10.00 C ATOM 173 CG GLN A 11 10.611 7.171 -0.055 1.00 10.00 C ATOM 174 CD GLN A 11 12.112 7.200 -0.336 1.00 10.00 C ATOM 175 OE1 GLN A 11 12.609 6.432 -1.156 1.00 10.00 O ATOM 176 NE2 GLN A 11 12.836 8.083 0.346 1.00 10.00 N ATOM 0 H GLN A 11 9.149 5.096 2.894 1.00 10.00 H new ATOM 0 HA GLN A 11 10.786 4.739 0.631 1.00 10.00 H new ATOM 0 HB2 GLN A 11 9.176 6.680 1.484 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.680 7.338 2.098 1.00 10.00 H new ATOM 0 HG2 GLN A 11 10.124 6.535 -0.794 1.00 10.00 H new ATOM 0 HG3 GLN A 11 10.207 8.175 -0.182 1.00 10.00 H new ATOM 0 HE21 GLN A 11 12.384 8.703 1.018 1.00 10.00 H new ATOM 0 HE22 GLN A 11 13.843 8.140 0.197 1.00 10.00 H new ATOM 185 N ARG A 12 12.412 5.499 3.425 1.00 10.00 N ATOM 186 CA ARG A 12 13.731 5.414 4.037 1.00 10.00 C ATOM 187 C ARG A 12 14.326 4.018 3.831 1.00 10.00 C ATOM 188 O ARG A 12 15.466 3.899 3.387 1.00 10.00 O ATOM 189 CB ARG A 12 13.658 5.783 5.525 1.00 10.00 C ATOM 190 CG ARG A 12 15.058 5.787 6.151 1.00 10.00 C ATOM 191 CD ARG A 12 14.986 6.087 7.651 1.00 10.00 C ATOM 192 NE ARG A 12 16.308 5.962 8.282 1.00 10.00 N ATOM 193 CZ ARG A 12 16.908 4.805 8.601 1.00 10.00 C ATOM 194 NH1 ARG A 12 16.314 3.635 8.337 1.00 10.00 N ATOM 195 NH2 ARG A 12 18.109 4.826 9.186 1.00 10.00 N ATOM 0 H ARG A 12 11.671 5.789 4.063 1.00 10.00 H new ATOM 0 HA ARG A 12 14.392 6.132 3.551 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.200 6.766 5.639 1.00 10.00 H new ATOM 0 HB3 ARG A 12 13.021 5.072 6.051 1.00 10.00 H new ATOM 0 HG2 ARG A 12 15.534 4.820 5.992 1.00 10.00 H new ATOM 0 HG3 ARG A 12 15.680 6.533 5.656 1.00 10.00 H new ATOM 0 HD2 ARG A 12 14.600 7.095 7.805 1.00 10.00 H new ATOM 0 HD3 ARG A 12 14.286 5.402 8.129 1.00 10.00 H new ATOM 0 HE ARG A 12 16.810 6.824 8.494 1.00 10.00 H new ATOM 0 HH11 ARG A 12 15.398 3.618 7.890 1.00 10.00 H new ATOM 0 HH12 ARG A 12 16.778 2.761 8.583 1.00 10.00 H new ATOM 0 HH21 ARG A 12 18.563 5.717 9.387 1.00 10.00 H new ATOM 0 HH22 ARG A 12 18.572 3.951 9.432 1.00 10.00 H new ATOM 209 N MET A 13 13.571 2.965 4.158 1.00 10.00 N ATOM 210 CA MET A 13 14.025 1.592 3.989 1.00 10.00 C ATOM 211 C MET A 13 14.452 1.354 2.538 1.00 10.00 C ATOM 212 O MET A 13 15.582 0.943 2.286 1.00 10.00 O ATOM 213 CB MET A 13 12.927 0.622 4.454 1.00 10.00 C ATOM 214 CG MET A 13 13.321 -0.852 4.282 1.00 10.00 C ATOM 215 SD MET A 13 14.896 -1.376 5.014 1.00 10.00 S ATOM 216 CE MET A 13 14.579 -1.051 6.762 1.00 10.00 C ATOM 0 H MET A 13 12.631 3.046 4.546 1.00 10.00 H new ATOM 0 HA MET A 13 14.902 1.408 4.610 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.701 0.813 5.503 1.00 10.00 H new ATOM 0 HB3 MET A 13 12.014 0.817 3.891 1.00 10.00 H new ATOM 0 HG2 MET A 13 12.528 -1.466 4.709 1.00 10.00 H new ATOM 0 HG3 MET A 13 13.354 -1.071 3.215 1.00 10.00 H new ATOM 0 HE1 MET A 13 15.451 -1.339 7.350 1.00 10.00 H new ATOM 0 HE2 MET A 13 14.380 0.011 6.904 1.00 10.00 H new ATOM 0 HE3 MET A 13 13.714 -1.629 7.088 1.00 10.00 H new ATOM 226 N GLN A 14 13.567 1.652 1.584 1.00 10.00 N ATOM 227 CA GLN A 14 13.851 1.573 0.157 1.00 10.00 C ATOM 228 C GLN A 14 15.160 2.294 -0.170 1.00 10.00 C ATOM 229 O GLN A 14 16.047 1.734 -0.811 1.00 10.00 O ATOM 230 CB GLN A 14 12.663 2.177 -0.610 1.00 10.00 C ATOM 231 CG GLN A 14 12.896 2.306 -2.120 1.00 10.00 C ATOM 232 CD GLN A 14 11.706 2.975 -2.801 1.00 10.00 C ATOM 233 OE1 GLN A 14 10.947 2.326 -3.512 1.00 10.00 O ATOM 234 NE2 GLN A 14 11.524 4.279 -2.601 1.00 10.00 N ATOM 0 H GLN A 14 12.617 1.960 1.790 1.00 10.00 H new ATOM 0 HA GLN A 14 13.978 0.533 -0.145 1.00 10.00 H new ATOM 0 HB2 GLN A 14 11.782 1.558 -0.440 1.00 10.00 H new ATOM 0 HB3 GLN A 14 12.443 3.163 -0.201 1.00 10.00 H new ATOM 0 HG2 GLN A 14 13.799 2.888 -2.304 1.00 10.00 H new ATOM 0 HG3 GLN A 14 13.059 1.319 -2.552 1.00 10.00 H new ATOM 0 HE21 GLN A 14 12.169 4.798 -2.005 1.00 10.00 H new ATOM 0 HE22 GLN A 14 10.740 4.758 -3.044 1.00 10.00 H new ATOM 243 N GLU A 15 15.273 3.547 0.265 1.00 10.00 N ATOM 244 CA GLU A 15 16.419 4.393 -0.002 1.00 10.00 C ATOM 245 C GLU A 15 17.691 3.750 0.551 1.00 10.00 C ATOM 246 O GLU A 15 18.718 3.742 -0.121 1.00 10.00 O ATOM 247 CB GLU A 15 16.144 5.783 0.582 1.00 10.00 C ATOM 248 CG GLU A 15 17.141 6.840 0.096 1.00 10.00 C ATOM 249 CD GLU A 15 16.733 8.228 0.577 1.00 10.00 C ATOM 250 OE1 GLU A 15 15.590 8.624 0.255 1.00 10.00 O ATOM 251 OE2 GLU A 15 17.560 8.861 1.267 1.00 10.00 O ATOM 0 H GLU A 15 14.553 4.005 0.823 1.00 10.00 H new ATOM 0 HA GLU A 15 16.579 4.506 -1.074 1.00 10.00 H new ATOM 0 HB2 GLU A 15 15.134 6.092 0.312 1.00 10.00 H new ATOM 0 HB3 GLU A 15 16.181 5.729 1.670 1.00 10.00 H new ATOM 0 HG2 GLU A 15 18.139 6.601 0.463 1.00 10.00 H new ATOM 0 HG3 GLU A 15 17.190 6.827 -0.993 1.00 10.00 H new ATOM 258 N LYS A 16 17.631 3.184 1.758 1.00 10.00 N ATOM 259 CA LYS A 16 18.771 2.502 2.349 1.00 10.00 C ATOM 260 C LYS A 16 19.112 1.223 1.578 1.00 10.00 C ATOM 261 O LYS A 16 20.285 0.960 1.318 1.00 10.00 O ATOM 262 CB LYS A 16 18.538 2.242 3.845 1.00 10.00 C ATOM 263 CG LYS A 16 18.462 3.537 4.673 1.00 10.00 C ATOM 264 CD LYS A 16 19.812 4.010 5.247 1.00 10.00 C ATOM 265 CE LYS A 16 20.860 4.317 4.169 1.00 10.00 C ATOM 266 NZ LYS A 16 22.045 4.996 4.719 1.00 10.00 N ATOM 0 H LYS A 16 16.796 3.188 2.344 1.00 10.00 H new ATOM 0 HA LYS A 16 19.641 3.155 2.271 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.612 1.681 3.971 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.344 1.617 4.230 1.00 10.00 H new ATOM 0 HG2 LYS A 16 18.050 4.329 4.048 1.00 10.00 H new ATOM 0 HG3 LYS A 16 17.764 3.386 5.497 1.00 10.00 H new ATOM 0 HD2 LYS A 16 19.649 4.904 5.849 1.00 10.00 H new ATOM 0 HD3 LYS A 16 20.203 3.243 5.915 1.00 10.00 H new ATOM 0 HE2 LYS A 16 21.167 3.388 3.689 1.00 10.00 H new ATOM 0 HE3 LYS A 16 20.411 4.942 3.397 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 22.732 5.167 3.957 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 21.761 5.904 5.140 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 22.481 4.397 5.449 1.00 10.00 H new ATOM 280 N GLU A 17 18.110 0.436 1.176 1.00 10.00 N ATOM 281 CA GLU A 17 18.347 -0.733 0.339 1.00 10.00 C ATOM 282 C GLU A 17 19.059 -0.312 -0.951 1.00 10.00 C ATOM 283 O GLU A 17 20.061 -0.915 -1.330 1.00 10.00 O ATOM 284 CB GLU A 17 17.031 -1.468 0.061 1.00 10.00 C ATOM 285 CG GLU A 17 16.497 -2.134 1.338 1.00 10.00 C ATOM 286 CD GLU A 17 15.117 -2.745 1.119 1.00 10.00 C ATOM 287 OE1 GLU A 17 14.181 -1.956 0.865 1.00 10.00 O ATOM 288 OE2 GLU A 17 15.022 -3.987 1.210 1.00 10.00 O ATOM 0 H GLU A 17 17.131 0.590 1.418 1.00 10.00 H new ATOM 0 HA GLU A 17 18.998 -1.432 0.864 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.292 -0.766 -0.325 1.00 10.00 H new ATOM 0 HB3 GLU A 17 17.187 -2.223 -0.710 1.00 10.00 H new ATOM 0 HG2 GLU A 17 17.191 -2.909 1.662 1.00 10.00 H new ATOM 0 HG3 GLU A 17 16.446 -1.397 2.139 1.00 10.00 H new ATOM 295 N ARG A 18 18.579 0.749 -1.604 1.00 10.00 N ATOM 296 CA ARG A 18 19.253 1.313 -2.765 1.00 10.00 C ATOM 297 C ARG A 18 20.678 1.754 -2.421 1.00 10.00 C ATOM 298 O ARG A 18 21.602 1.454 -3.171 1.00 10.00 O ATOM 299 CB ARG A 18 18.452 2.478 -3.354 1.00 10.00 C ATOM 300 CG ARG A 18 17.179 1.989 -4.059 1.00 10.00 C ATOM 301 CD ARG A 18 16.500 3.141 -4.804 1.00 10.00 C ATOM 302 NE ARG A 18 17.398 3.687 -5.829 1.00 10.00 N ATOM 303 CZ ARG A 18 17.181 4.784 -6.561 1.00 10.00 C ATOM 304 NH1 ARG A 18 16.019 5.441 -6.487 1.00 10.00 N ATOM 305 NH2 ARG A 18 18.163 5.204 -7.362 1.00 10.00 N ATOM 0 H ARG A 18 17.721 1.234 -1.343 1.00 10.00 H new ATOM 0 HA ARG A 18 19.318 0.530 -3.520 1.00 10.00 H new ATOM 0 HB2 ARG A 18 18.184 3.174 -2.560 1.00 10.00 H new ATOM 0 HB3 ARG A 18 19.073 3.026 -4.062 1.00 10.00 H new ATOM 0 HG2 ARG A 18 17.428 1.192 -4.760 1.00 10.00 H new ATOM 0 HG3 ARG A 18 16.491 1.566 -3.327 1.00 10.00 H new ATOM 0 HD2 ARG A 18 15.579 2.789 -5.268 1.00 10.00 H new ATOM 0 HD3 ARG A 18 16.223 3.925 -4.099 1.00 10.00 H new ATOM 0 HE ARG A 18 18.268 3.182 -5.998 1.00 10.00 H new ATOM 0 HH11 ARG A 18 15.283 5.107 -5.865 1.00 10.00 H new ATOM 0 HH12 ARG A 18 15.869 6.277 -7.052 1.00 10.00 H new ATOM 0 HH21 ARG A 18 19.044 4.691 -7.401 1.00 10.00 H new ATOM 0 HH22 ARG A 18 18.032 6.038 -7.935 1.00 10.00 H new ATOM 319 N ASN A 19 20.870 2.457 -1.302 1.00 10.00 N ATOM 320 CA ASN A 19 22.183 2.909 -0.849 1.00 10.00 C ATOM 321 C ASN A 19 23.146 1.727 -0.737 1.00 10.00 C ATOM 322 O ASN A 19 24.299 1.851 -1.139 1.00 10.00 O ATOM 323 CB ASN A 19 22.057 3.651 0.491 1.00 10.00 C ATOM 324 CG ASN A 19 23.325 4.342 1.007 1.00 10.00 C ATOM 325 OD1 ASN A 19 23.252 5.057 2.002 1.00 10.00 O ATOM 326 ND2 ASN A 19 24.491 4.162 0.389 1.00 10.00 N ATOM 0 H ASN A 19 20.109 2.730 -0.680 1.00 10.00 H new ATOM 0 HA ASN A 19 22.589 3.604 -1.584 1.00 10.00 H new ATOM 0 HB2 ASN A 19 21.273 4.402 0.394 1.00 10.00 H new ATOM 0 HB3 ASN A 19 21.724 2.939 1.246 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.331 4.620 0.742 1.00 10.00 H new ATOM 0 HD22 ASN A 19 24.544 3.566 -0.437 1.00 10.00 H new ATOM 333 N LYS A 20 22.691 0.605 -0.176 1.00 10.00 N ATOM 334 CA LYS A 20 23.500 -0.603 -0.091 1.00 10.00 C ATOM 335 C LYS A 20 23.747 -1.190 -1.485 1.00 10.00 C ATOM 336 O LYS A 20 24.873 -1.545 -1.821 1.00 10.00 O ATOM 337 CB LYS A 20 22.816 -1.628 0.824 1.00 10.00 C ATOM 338 CG LYS A 20 22.778 -1.147 2.280 1.00 10.00 C ATOM 339 CD LYS A 20 22.011 -2.155 3.142 1.00 10.00 C ATOM 340 CE LYS A 20 21.958 -1.683 4.599 1.00 10.00 C ATOM 341 NZ LYS A 20 21.225 -2.641 5.445 1.00 10.00 N ATOM 0 H LYS A 20 21.759 0.512 0.228 1.00 10.00 H new ATOM 0 HA LYS A 20 24.469 -0.348 0.338 1.00 10.00 H new ATOM 0 HB2 LYS A 20 21.800 -1.809 0.473 1.00 10.00 H new ATOM 0 HB3 LYS A 20 23.347 -2.578 0.768 1.00 10.00 H new ATOM 0 HG2 LYS A 20 23.793 -1.029 2.660 1.00 10.00 H new ATOM 0 HG3 LYS A 20 22.300 -0.169 2.337 1.00 10.00 H new ATOM 0 HD2 LYS A 20 20.999 -2.277 2.756 1.00 10.00 H new ATOM 0 HD3 LYS A 20 22.493 -3.131 3.087 1.00 10.00 H new ATOM 0 HE2 LYS A 20 22.971 -1.559 4.980 1.00 10.00 H new ATOM 0 HE3 LYS A 20 21.476 -0.707 4.650 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 21.206 -2.294 6.425 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 20.251 -2.740 5.094 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 21.700 -3.566 5.414 1.00 10.00 H new ATOM 355 N GLY A 21 22.684 -1.332 -2.281 1.00 10.00 N ATOM 356 CA GLY A 21 22.733 -2.000 -3.572 1.00 10.00 C ATOM 357 C GLY A 21 23.630 -1.276 -4.577 1.00 10.00 C ATOM 358 O GLY A 21 24.461 -1.900 -5.233 1.00 10.00 O ATOM 0 H GLY A 21 21.758 -0.980 -2.039 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.095 -3.019 -3.436 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.724 -2.072 -3.978 1.00 10.00 H new ATOM 362 N GLN A 22 23.430 0.033 -4.737 1.00 10.00 N ATOM 363 CA GLN A 22 24.173 0.845 -5.688 1.00 10.00 C ATOM 364 C GLN A 22 25.580 1.125 -5.154 1.00 10.00 C ATOM 365 O GLN A 22 25.668 1.647 -4.022 1.00 10.00 O ATOM 366 CB GLN A 22 23.415 2.151 -5.975 1.00 10.00 C ATOM 367 CG GLN A 22 22.052 1.887 -6.636 1.00 10.00 C ATOM 368 CD GLN A 22 21.357 3.175 -7.078 1.00 10.00 C ATOM 369 OE1 GLN A 22 20.223 3.453 -6.698 1.00 10.00 O ATOM 370 NE2 GLN A 22 22.021 3.975 -7.908 1.00 10.00 N ATOM 371 OXT GLN A 22 26.541 0.843 -5.903 1.00 10.00 O ATOM 0 H GLN A 22 22.740 0.560 -4.202 1.00 10.00 H new ATOM 0 HA GLN A 22 24.271 0.299 -6.627 1.00 10.00 H new ATOM 0 HB2 GLN A 22 23.267 2.698 -5.044 1.00 10.00 H new ATOM 0 HB3 GLN A 22 24.017 2.786 -6.625 1.00 10.00 H new ATOM 0 HG2 GLN A 22 22.191 1.238 -7.500 1.00 10.00 H new ATOM 0 HG3 GLN A 22 21.410 1.353 -5.936 1.00 10.00 H new ATOM 0 HE21 GLN A 22 22.962 3.726 -8.212 1.00 10.00 H new ATOM 0 HE22 GLN A 22 21.589 4.837 -8.240 1.00 10.00 H new TER 380 GLN A 22