USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 173 hydrogens (2 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 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -1.75 K(o=-1.8,f=-0.37) USER MOD Single : A 10 LYS NZ :NH3+ -140:sc= -0.962! (180deg=-2.82!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -2.55 X(o=-2.6,f=-2.7!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -5.14! C(o=-5.1!,f=-6.4!) USER MOD Single : A 18 GLN : amide:sc= -2.33 K(o=-2.3,f=-3.7!) USER MOD Single : A 19 HIS : no HD1:sc= -4.72! C(o=-4.7!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 10.952 -10.221 -1.064 1.00 0.00 N ATOM 2 CA PHE A 1 11.584 -9.492 0.022 1.00 0.00 C ATOM 3 C PHE A 1 11.315 -7.990 -0.096 1.00 0.00 C ATOM 4 O PHE A 1 10.814 -7.370 0.842 1.00 0.00 O ATOM 5 CB PHE A 1 13.090 -9.738 -0.091 1.00 0.00 C ATOM 6 CG PHE A 1 13.853 -9.544 1.222 1.00 0.00 C ATOM 7 CD1 PHE A 1 13.951 -10.571 2.108 1.00 0.00 C ATOM 8 CD2 PHE A 1 14.431 -8.346 1.502 1.00 0.00 C ATOM 9 CE1 PHE A 1 14.659 -10.392 3.326 1.00 0.00 C ATOM 10 CE2 PHE A 1 15.138 -8.167 2.720 1.00 0.00 C ATOM 11 CZ PHE A 1 15.237 -9.193 3.606 1.00 0.00 C ATOM 0 H1 PHE A 1 11.149 -11.237 -0.961 1.00 0.00 H new ATOM 0 H2 PHE A 1 9.924 -10.063 -1.036 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.329 -9.885 -1.973 1.00 0.00 H new ATOM 0 HA PHE A 1 11.187 -9.831 0.979 1.00 0.00 H new ATOM 0 HB2 PHE A 1 13.256 -10.754 -0.449 1.00 0.00 H new ATOM 0 HB3 PHE A 1 13.502 -9.064 -0.842 1.00 0.00 H new ATOM 0 HD1 PHE A 1 13.491 -11.522 1.885 1.00 0.00 H new ATOM 0 HD2 PHE A 1 14.352 -7.531 0.798 1.00 0.00 H new ATOM 0 HE1 PHE A 1 14.738 -11.207 4.030 1.00 0.00 H new ATOM 0 HE2 PHE A 1 15.597 -7.215 2.943 1.00 0.00 H new ATOM 0 HZ PHE A 1 15.775 -9.056 4.533 1.00 0.00 H new ATOM 21 N ASN A 2 11.658 -7.449 -1.256 1.00 0.00 N ATOM 22 CA ASN A 2 11.458 -6.032 -1.508 1.00 0.00 C ATOM 23 C ASN A 2 10.015 -5.656 -1.170 1.00 0.00 C ATOM 24 O ASN A 2 9.238 -6.499 -0.723 1.00 0.00 O ATOM 25 CB ASN A 2 11.702 -5.696 -2.980 1.00 0.00 C ATOM 26 CG ASN A 2 11.372 -6.889 -3.878 1.00 0.00 C ATOM 27 OD1 ASN A 2 12.180 -7.347 -4.670 1.00 0.00 O ATOM 28 ND2 ASN A 2 10.142 -7.368 -3.711 1.00 0.00 N ATOM 0 H ASN A 2 12.073 -7.966 -2.031 1.00 0.00 H new ATOM 0 HA ASN A 2 12.163 -5.477 -0.889 1.00 0.00 H new ATOM 0 HB2 ASN A 2 11.091 -4.840 -3.267 1.00 0.00 H new ATOM 0 HB3 ASN A 2 12.743 -5.406 -3.123 1.00 0.00 H new ATOM 0 HD21 ASN A 2 9.826 -8.165 -4.263 1.00 0.00 H new ATOM 0 HD22 ASN A 2 9.515 -6.938 -3.031 1.00 0.00 H new ATOM 35 N ALA A 3 9.699 -4.389 -1.396 1.00 0.00 N ATOM 36 CA ALA A 3 8.362 -3.891 -1.120 1.00 0.00 C ATOM 37 C ALA A 3 7.746 -3.352 -2.413 1.00 0.00 C ATOM 38 O ALA A 3 8.459 -3.084 -3.379 1.00 0.00 O ATOM 39 CB ALA A 3 8.429 -2.830 -0.020 1.00 0.00 C ATOM 0 H ALA A 3 10.346 -3.693 -1.767 1.00 0.00 H new ATOM 0 HA ALA A 3 7.720 -4.695 -0.759 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.426 -2.457 0.187 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.846 -3.271 0.886 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.063 -2.006 -0.348 1.00 0.00 H new ATOM 45 N PRO A 4 6.394 -3.208 -2.390 1.00 0.00 N ATOM 46 CA PRO A 4 5.675 -2.706 -3.549 1.00 0.00 C ATOM 47 C PRO A 4 5.869 -1.197 -3.702 1.00 0.00 C ATOM 48 O PRO A 4 5.340 -0.592 -4.634 1.00 0.00 O ATOM 49 CB PRO A 4 4.226 -3.098 -3.311 1.00 0.00 C ATOM 50 CG PRO A 4 4.110 -3.390 -1.824 1.00 0.00 C ATOM 51 CD PRO A 4 5.518 -3.516 -1.263 1.00 0.00 C ATOM 0 HA PRO A 4 6.039 -3.127 -4.486 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.551 -2.294 -3.605 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.956 -3.973 -3.903 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.568 -2.591 -1.319 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.549 -4.310 -1.658 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.678 -2.824 -0.436 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.703 -4.519 -0.880 1.00 0.00 H new ATOM 59 N PHE A 5 6.627 -0.631 -2.774 1.00 0.00 N ATOM 60 CA PHE A 5 6.897 0.796 -2.795 1.00 0.00 C ATOM 61 C PHE A 5 6.953 1.322 -4.231 1.00 0.00 C ATOM 62 O PHE A 5 5.950 1.798 -4.760 1.00 0.00 O ATOM 63 CB PHE A 5 8.261 1.003 -2.136 1.00 0.00 C ATOM 64 CG PHE A 5 8.373 0.402 -0.734 1.00 0.00 C ATOM 65 CD1 PHE A 5 7.250 0.025 -0.064 1.00 0.00 C ATOM 66 CD2 PHE A 5 9.594 0.243 -0.156 1.00 0.00 C ATOM 67 CE1 PHE A 5 7.353 -0.534 1.237 1.00 0.00 C ATOM 68 CE2 PHE A 5 9.697 -0.315 1.146 1.00 0.00 C ATOM 69 CZ PHE A 5 8.574 -0.692 1.814 1.00 0.00 C ATOM 0 H PHE A 5 7.063 -1.136 -2.002 1.00 0.00 H new ATOM 0 HA PHE A 5 6.106 1.332 -2.270 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.030 0.563 -2.771 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.467 2.072 -2.079 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.280 0.151 -0.522 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.486 0.541 -0.687 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.462 -0.834 1.768 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.666 -0.440 1.605 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.652 -1.117 2.804 1.00 0.00 H new ATOM 79 N ASP A 6 8.135 1.218 -4.820 1.00 0.00 N ATOM 80 CA ASP A 6 8.334 1.678 -6.184 1.00 0.00 C ATOM 81 C ASP A 6 9.283 0.719 -6.908 1.00 0.00 C ATOM 82 O ASP A 6 9.814 1.047 -7.967 1.00 0.00 O ATOM 83 CB ASP A 6 8.962 3.073 -6.209 1.00 0.00 C ATOM 84 CG ASP A 6 8.821 3.822 -7.535 1.00 0.00 C ATOM 85 OD1 ASP A 6 9.812 4.073 -8.237 1.00 0.00 O ATOM 86 OD2 ASP A 6 7.614 4.158 -7.846 1.00 0.00 O ATOM 0 H ASP A 6 8.965 0.822 -4.378 1.00 0.00 H new ATOM 0 HA ASP A 6 7.361 1.712 -6.674 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.509 3.673 -5.420 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.022 2.982 -5.971 1.00 0.00 H new ATOM 92 N VAL A 7 9.466 -0.446 -6.305 1.00 0.00 N ATOM 93 CA VAL A 7 10.342 -1.455 -6.878 1.00 0.00 C ATOM 94 C VAL A 7 9.580 -2.234 -7.951 1.00 0.00 C ATOM 95 O VAL A 7 10.100 -3.200 -8.510 1.00 0.00 O ATOM 96 CB VAL A 7 10.902 -2.351 -5.772 1.00 0.00 C ATOM 97 CG1 VAL A 7 10.630 -3.827 -6.072 1.00 0.00 C ATOM 98 CG2 VAL A 7 12.398 -2.100 -5.567 1.00 0.00 C ATOM 0 H VAL A 7 9.023 -0.714 -5.426 1.00 0.00 H new ATOM 0 HA VAL A 7 11.199 -0.987 -7.363 1.00 0.00 H new ATOM 0 HB VAL A 7 10.390 -2.097 -4.844 1.00 0.00 H new ATOM 0 HG11 VAL A 7 11.038 -4.442 -5.270 1.00 0.00 H new ATOM 0 HG12 VAL A 7 9.555 -3.992 -6.144 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.103 -4.100 -7.015 1.00 0.00 H new ATOM 0 HG21 VAL A 7 12.771 -2.750 -4.775 1.00 0.00 H new ATOM 0 HG22 VAL A 7 12.933 -2.312 -6.493 1.00 0.00 H new ATOM 0 HG23 VAL A 7 12.557 -1.059 -5.287 1.00 0.00 H new ATOM 108 N GLY A 8 8.360 -1.787 -8.208 1.00 0.00 N ATOM 109 CA GLY A 8 7.522 -2.431 -9.205 1.00 0.00 C ATOM 110 C GLY A 8 7.130 -1.447 -10.310 1.00 0.00 C ATOM 111 O GLY A 8 5.950 -1.308 -10.632 1.00 0.00 O ATOM 0 H GLY A 8 7.932 -0.987 -7.743 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.053 -3.278 -9.639 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.624 -2.827 -8.730 1.00 0.00 H new ATOM 115 N ILE A 9 8.140 -0.791 -10.860 1.00 0.00 N ATOM 116 CA ILE A 9 7.915 0.176 -11.922 1.00 0.00 C ATOM 117 C ILE A 9 8.511 -0.359 -13.225 1.00 0.00 C ATOM 118 O ILE A 9 8.129 0.076 -14.311 1.00 0.00 O ATOM 119 CB ILE A 9 8.453 1.550 -11.518 1.00 0.00 C ATOM 120 CG1 ILE A 9 7.319 2.572 -11.411 1.00 0.00 C ATOM 121 CG2 ILE A 9 9.553 2.012 -12.475 1.00 0.00 C ATOM 122 CD1 ILE A 9 7.248 3.444 -12.665 1.00 0.00 C ATOM 0 H ILE A 9 9.117 -0.909 -10.591 1.00 0.00 H new ATOM 0 HA ILE A 9 6.847 0.315 -12.092 1.00 0.00 H new ATOM 0 HB ILE A 9 8.903 1.463 -10.529 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.370 2.054 -11.269 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.473 3.201 -10.534 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.918 2.991 -12.165 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.375 1.296 -12.457 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.151 2.078 -13.486 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.434 4.162 -12.563 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.190 3.979 -12.790 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.070 2.814 -13.537 1.00 0.00 H new ATOM 134 N LYS A 10 9.439 -1.293 -13.076 1.00 0.00 N ATOM 135 CA LYS A 10 10.091 -1.891 -14.229 1.00 0.00 C ATOM 136 C LYS A 10 9.048 -2.168 -15.313 1.00 0.00 C ATOM 137 O LYS A 10 9.352 -2.105 -16.503 1.00 0.00 O ATOM 138 CB LYS A 10 10.888 -3.128 -13.811 1.00 0.00 C ATOM 139 CG LYS A 10 11.750 -2.837 -12.581 1.00 0.00 C ATOM 140 CD LYS A 10 11.403 -3.783 -11.430 1.00 0.00 C ATOM 141 CE LYS A 10 9.918 -3.693 -11.075 1.00 0.00 C ATOM 142 NZ LYS A 10 9.510 -4.855 -10.255 1.00 0.00 N ATOM 0 H LYS A 10 9.755 -1.650 -12.174 1.00 0.00 H new ATOM 0 HA LYS A 10 10.818 -1.201 -14.656 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.204 -3.949 -13.594 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.523 -3.451 -14.636 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.804 -2.943 -12.838 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.601 -1.804 -12.265 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.653 -4.807 -11.708 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.005 -3.534 -10.556 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.724 -2.769 -10.530 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.322 -3.656 -11.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.569 -5.179 -10.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.197 -5.626 -10.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.477 -4.578 -9.253 1.00 0.00 H new ATOM 155 N LEU A 11 7.838 -2.470 -14.862 1.00 0.00 N ATOM 156 CA LEU A 11 6.749 -2.757 -15.779 1.00 0.00 C ATOM 157 C LEU A 11 5.559 -1.856 -15.448 1.00 0.00 C ATOM 158 O LEU A 11 4.440 -2.338 -15.272 1.00 0.00 O ATOM 159 CB LEU A 11 6.414 -4.250 -15.762 1.00 0.00 C ATOM 160 CG LEU A 11 7.606 -5.206 -15.843 1.00 0.00 C ATOM 161 CD1 LEU A 11 8.604 -4.750 -16.908 1.00 0.00 C ATOM 162 CD2 LEU A 11 8.266 -5.375 -14.473 1.00 0.00 C ATOM 0 H LEU A 11 7.589 -2.522 -13.874 1.00 0.00 H new ATOM 0 HA LEU A 11 7.044 -2.532 -16.804 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.861 -4.468 -14.848 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.746 -4.462 -16.597 1.00 0.00 H new ATOM 0 HG LEU A 11 7.238 -6.186 -16.147 1.00 0.00 H new ATOM 0 HD11 LEU A 11 9.441 -5.447 -16.944 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.112 -4.723 -17.880 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.972 -3.754 -16.660 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.110 -6.059 -14.558 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.618 -4.407 -14.117 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.541 -5.780 -13.767 1.00 0.00 H new ATOM 174 N SER A 12 5.838 -0.563 -15.371 1.00 0.00 N ATOM 175 CA SER A 12 4.804 0.411 -15.064 1.00 0.00 C ATOM 176 C SER A 12 3.977 0.707 -16.316 1.00 0.00 C ATOM 177 O SER A 12 2.778 0.435 -16.352 1.00 0.00 O ATOM 178 CB SER A 12 5.410 1.701 -14.510 1.00 0.00 C ATOM 179 OG SER A 12 4.607 2.839 -14.809 1.00 0.00 O ATOM 0 H SER A 12 6.767 -0.167 -15.516 1.00 0.00 H new ATOM 0 HA SER A 12 4.153 -0.010 -14.298 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.526 1.613 -13.430 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.407 1.841 -14.927 1.00 0.00 H new ATOM 0 HG SER A 12 5.027 3.643 -14.437 1.00 0.00 H new ATOM 185 N GLY A 13 4.649 1.264 -17.313 1.00 0.00 N ATOM 186 CA GLY A 13 3.991 1.600 -18.564 1.00 0.00 C ATOM 187 C GLY A 13 3.289 0.380 -19.161 1.00 0.00 C ATOM 188 O GLY A 13 2.362 0.519 -19.956 1.00 0.00 O ATOM 0 H GLY A 13 5.643 1.491 -17.280 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.265 2.395 -18.394 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.725 1.984 -19.273 1.00 0.00 H new ATOM 192 N ALA A 14 3.760 -0.791 -18.754 1.00 0.00 N ATOM 193 CA ALA A 14 3.189 -2.036 -19.239 1.00 0.00 C ATOM 194 C ALA A 14 1.921 -2.355 -18.444 1.00 0.00 C ATOM 195 O ALA A 14 0.822 -2.355 -18.995 1.00 0.00 O ATOM 196 CB ALA A 14 4.234 -3.149 -19.142 1.00 0.00 C ATOM 0 H ALA A 14 4.530 -0.903 -18.094 1.00 0.00 H new ATOM 0 HA ALA A 14 2.906 -1.945 -20.288 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.806 -4.083 -19.506 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.102 -2.887 -19.748 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.540 -3.271 -18.103 1.00 0.00 H new ATOM 202 N GLN A 15 2.118 -2.620 -17.161 1.00 0.00 N ATOM 203 CA GLN A 15 1.003 -2.940 -16.284 1.00 0.00 C ATOM 204 C GLN A 15 -0.232 -2.128 -16.678 1.00 0.00 C ATOM 205 O GLN A 15 -1.310 -2.687 -16.873 1.00 0.00 O ATOM 206 CB GLN A 15 1.373 -2.699 -14.818 1.00 0.00 C ATOM 207 CG GLN A 15 1.447 -4.021 -14.049 1.00 0.00 C ATOM 208 CD GLN A 15 2.449 -4.977 -14.698 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.168 -5.634 -15.687 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.630 -5.020 -14.088 1.00 0.00 N ATOM 0 H GLN A 15 3.032 -2.620 -16.707 1.00 0.00 H new ATOM 0 HA GLN A 15 0.769 -3.999 -16.397 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.333 -2.186 -14.761 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.634 -2.045 -14.355 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.738 -3.829 -13.016 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.461 -4.485 -14.021 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.800 -4.444 -13.264 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.366 -5.629 -14.444 1.00 0.00 H new ATOM 219 N TYR A 16 -0.034 -0.822 -16.781 1.00 0.00 N ATOM 220 CA TYR A 16 -1.119 0.073 -17.149 1.00 0.00 C ATOM 221 C TYR A 16 -2.320 -0.112 -16.219 1.00 0.00 C ATOM 222 O TYR A 16 -2.753 -1.238 -15.975 1.00 0.00 O ATOM 223 CB TYR A 16 -1.525 -0.318 -18.571 1.00 0.00 C ATOM 224 CG TYR A 16 -2.515 -1.482 -18.638 1.00 0.00 C ATOM 225 CD1 TYR A 16 -3.803 -1.320 -18.169 1.00 0.00 C ATOM 226 CD2 TYR A 16 -2.120 -2.695 -19.167 1.00 0.00 C ATOM 227 CE1 TYR A 16 -4.735 -2.416 -18.233 1.00 0.00 C ATOM 228 CE2 TYR A 16 -3.053 -3.790 -19.230 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.314 -3.597 -18.760 1.00 0.00 C ATOM 230 OH TYR A 16 -5.195 -4.632 -18.820 1.00 0.00 O ATOM 0 H TYR A 16 0.861 -0.362 -16.616 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.800 1.113 -17.077 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.966 0.549 -19.063 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.630 -0.583 -19.133 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.112 -0.372 -17.754 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.112 -2.822 -19.533 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.746 -2.303 -17.870 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.757 -4.744 -19.642 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.757 -5.412 -19.221 1.00 0.00 H new ATOM 240 N GLN A 17 -2.825 1.009 -15.726 1.00 0.00 N ATOM 241 CA GLN A 17 -3.967 0.984 -14.829 1.00 0.00 C ATOM 242 C GLN A 17 -3.955 -0.295 -13.989 1.00 0.00 C ATOM 243 O GLN A 17 -5.007 -0.865 -13.706 1.00 0.00 O ATOM 244 CB GLN A 17 -5.278 1.116 -15.607 1.00 0.00 C ATOM 245 CG GLN A 17 -5.791 -0.254 -16.054 1.00 0.00 C ATOM 246 CD GLN A 17 -6.488 -0.163 -17.413 1.00 0.00 C ATOM 247 OE1 GLN A 17 -6.051 0.529 -18.318 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.594 -0.897 -17.505 1.00 0.00 N ATOM 0 H GLN A 17 -2.464 1.941 -15.931 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.894 1.838 -14.156 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.028 1.603 -14.983 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.125 1.753 -16.478 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.959 -0.956 -16.115 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.485 -0.646 -15.311 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.904 -1.454 -16.709 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.132 -0.903 -18.372 1.00 0.00 H new ATOM 257 N GLN A 18 -2.753 -0.706 -13.612 1.00 0.00 N ATOM 258 CA GLN A 18 -2.590 -1.906 -12.810 1.00 0.00 C ATOM 259 C GLN A 18 -2.940 -1.619 -11.349 1.00 0.00 C ATOM 260 O GLN A 18 -2.847 -2.504 -10.499 1.00 0.00 O ATOM 261 CB GLN A 18 -1.170 -2.461 -12.935 1.00 0.00 C ATOM 262 CG GLN A 18 -0.946 -3.620 -11.963 1.00 0.00 C ATOM 263 CD GLN A 18 -2.089 -4.634 -12.047 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.745 -4.786 -13.065 1.00 0.00 O ATOM 265 NE2 GLN A 18 -2.290 -5.318 -10.925 1.00 0.00 N ATOM 0 H GLN A 18 -1.883 -0.229 -13.847 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.275 -2.666 -13.185 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.997 -2.800 -13.956 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.448 -1.670 -12.735 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.001 -4.113 -12.190 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.869 -3.237 -10.946 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.705 -5.142 -10.108 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.029 -6.019 -10.881 1.00 0.00 H new ATOM 274 N HIS A 19 -3.336 -0.379 -11.101 1.00 0.00 N ATOM 275 CA HIS A 19 -3.700 0.036 -9.756 1.00 0.00 C ATOM 276 C HIS A 19 -2.708 -0.554 -8.751 1.00 0.00 C ATOM 277 O HIS A 19 -3.089 -0.918 -7.639 1.00 0.00 O ATOM 278 CB HIS A 19 -5.150 -0.337 -9.447 1.00 0.00 C ATOM 279 CG HIS A 19 -5.336 -1.770 -9.008 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.724 -2.117 -7.726 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.183 -2.939 -9.695 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.799 -3.438 -7.656 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.462 -3.946 -8.876 1.00 0.00 N ATOM 0 H HIS A 19 -3.413 0.352 -11.808 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.641 1.122 -9.677 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.525 0.323 -8.665 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.757 -0.158 -10.334 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -4.885 -3.030 -10.729 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.078 -4.012 -6.785 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.430 -4.936 -9.119 1.00 0.00 H new ATOM 291 N GLY A 20 -1.456 -0.630 -9.178 1.00 0.00 N ATOM 292 CA GLY A 20 -0.408 -1.169 -8.329 1.00 0.00 C ATOM 293 C GLY A 20 0.975 -0.748 -8.831 1.00 0.00 C ATOM 294 O GLY A 20 1.841 -0.380 -8.039 1.00 0.00 O ATOM 0 H GLY A 20 -1.144 -0.327 -10.101 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.549 -0.821 -7.306 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.476 -2.257 -8.308 1.00 0.00 H new ATOM 298 N ARG A 21 1.139 -0.818 -10.144 1.00 0.00 N ATOM 299 CA ARG A 21 2.402 -0.448 -10.762 1.00 0.00 C ATOM 300 C ARG A 21 2.549 1.074 -10.798 1.00 0.00 C ATOM 301 O ARG A 21 3.467 1.627 -10.195 1.00 0.00 O ATOM 302 CB ARG A 21 2.500 -0.997 -12.186 1.00 0.00 C ATOM 303 CG ARG A 21 3.659 -1.989 -12.312 1.00 0.00 C ATOM 304 CD ARG A 21 3.657 -2.986 -11.152 1.00 0.00 C ATOM 305 NE ARG A 21 2.265 -3.329 -10.783 1.00 0.00 N ATOM 306 CZ ARG A 21 1.892 -4.519 -10.267 1.00 0.00 C ATOM 307 NH1 ARG A 21 2.804 -5.492 -10.055 1.00 0.00 N ATOM 308 NH2 ARG A 21 0.620 -4.719 -9.974 1.00 0.00 N ATOM 0 H ARG A 21 0.419 -1.125 -10.797 1.00 0.00 H new ATOM 0 HA ARG A 21 3.204 -0.880 -10.163 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.565 -1.488 -12.455 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.642 -0.175 -12.888 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.581 -2.526 -13.257 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.605 -1.448 -12.329 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.200 -3.888 -11.436 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.175 -2.559 -10.293 1.00 0.00 H new ATOM 0 HE ARG A 21 1.544 -2.623 -10.928 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.785 -5.331 -10.285 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.512 -6.388 -9.665 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.064 -3.980 -10.138 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.321 -5.613 -9.583 1.00 0.00 H new ATOM 321 N ALA A 22 1.631 1.709 -11.512 1.00 0.00 N ATOM 322 CA ALA A 22 1.647 3.157 -11.635 1.00 0.00 C ATOM 323 C ALA A 22 0.669 3.761 -10.626 1.00 0.00 C ATOM 324 O ALA A 22 0.581 4.981 -10.495 1.00 0.00 O ATOM 325 CB ALA A 22 1.316 3.550 -13.076 1.00 0.00 C ATOM 0 H ALA A 22 0.871 1.247 -12.011 1.00 0.00 H new ATOM 0 HA ALA A 22 2.638 3.551 -11.409 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.328 4.636 -13.169 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.057 3.120 -13.750 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.327 3.174 -13.338 1.00 0.00 H new ATOM 331 N LEU A 23 -0.041 2.880 -9.936 1.00 0.00 N ATOM 332 CA LEU A 23 -1.009 3.311 -8.943 1.00 0.00 C ATOM 333 C LEU A 23 -1.818 4.484 -9.501 1.00 0.00 C ATOM 334 O LEU A 23 -1.783 4.751 -10.701 1.00 0.00 O ATOM 335 CB LEU A 23 -0.314 3.621 -7.616 1.00 0.00 C ATOM 336 CG LEU A 23 0.681 4.785 -7.636 1.00 0.00 C ATOM 337 CD1 LEU A 23 -0.038 6.116 -7.852 1.00 0.00 C ATOM 338 CD2 LEU A 23 1.537 4.794 -6.368 1.00 0.00 C ATOM 0 H LEU A 23 0.035 1.869 -10.046 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.715 2.509 -8.727 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.079 3.835 -6.869 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.212 2.725 -7.286 1.00 0.00 H new ATOM 0 HG LEU A 23 1.356 4.644 -8.480 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.691 6.926 -7.862 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.568 6.093 -8.804 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.751 6.280 -7.044 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.235 5.630 -6.406 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.893 4.899 -5.495 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.093 3.859 -6.298 1.00 0.00 H new HETATM 350 N NH2 A 224 -2.529 5.151 -8.604 1.00 0.00 N TER 353 NH2 A 224