USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 178 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.0139 K(o=-0.014,f=-1.2) USER MOD Single : A 6 HIS : no HD1:sc= -0.182 X(o=-0.18,f=-0.082) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 84:sc= -0.222 USER MOD Single : A 20 HIS : no HD1:sc= -0.0051 X(o=-0.0051,f=-0.25) USER MOD Single : A 21 SER OG : rot 81:sc= 0.437 USER MOD ----------------------------------------------------------------- ATOM 18 N ARG A 2 2.628 1.803 -3.114 1.00 52.11 N ATOM 19 CA ARG A 2 2.191 2.819 -4.065 1.00 34.55 C ATOM 20 C ARG A 2 1.860 2.192 -5.416 1.00 65.11 C ATOM 21 O ARG A 2 0.869 2.549 -6.052 1.00 13.24 O ATOM 22 CB ARG A 2 3.272 3.886 -4.236 1.00 44.51 C ATOM 23 CG ARG A 2 3.907 4.327 -2.927 1.00 34.21 C ATOM 24 CD ARG A 2 5.370 4.695 -3.113 1.00 42.31 C ATOM 25 NE ARG A 2 5.537 6.093 -3.503 1.00 64.20 N ATOM 26 CZ ARG A 2 6.710 6.718 -3.514 1.00 34.43 C ATOM 27 NH1 ARG A 2 7.812 6.072 -3.158 1.00 52.12 N ATOM 28 NH2 ARG A 2 6.781 7.991 -3.881 1.00 71.41 N ATOM 0 HA ARG A 2 1.289 3.287 -3.671 1.00 34.55 H new ATOM 0 HB2 ARG A 2 4.050 3.500 -4.895 1.00 44.51 H new ATOM 0 HB3 ARG A 2 2.837 4.755 -4.730 1.00 44.51 H new ATOM 0 HG2 ARG A 2 3.363 5.183 -2.528 1.00 34.21 H new ATOM 0 HG3 ARG A 2 3.823 3.526 -2.193 1.00 34.21 H new ATOM 0 HD2 ARG A 2 5.911 4.510 -2.185 1.00 42.31 H new ATOM 0 HD3 ARG A 2 5.812 4.051 -3.873 1.00 42.31 H new ATOM 0 HE ARG A 2 4.708 6.618 -3.782 1.00 64.20 H new ATOM 0 HH11 ARG A 2 7.761 5.093 -2.875 1.00 52.12 H new ATOM 0 HH12 ARG A 2 8.711 6.554 -3.167 1.00 52.12 H new ATOM 0 HH21 ARG A 2 5.935 8.491 -4.155 1.00 71.41 H new ATOM 0 HH22 ARG A 2 7.682 8.470 -3.889 1.00 71.41 H new ATOM 42 N SER A 3 2.699 1.256 -5.849 1.00 70.13 N ATOM 43 CA SER A 3 2.499 0.582 -7.127 1.00 51.51 C ATOM 44 C SER A 3 1.150 -0.129 -7.161 1.00 14.21 C ATOM 45 O SER A 3 0.456 -0.118 -8.177 1.00 34.34 O ATOM 46 CB SER A 3 3.624 -0.422 -7.380 1.00 24.42 C ATOM 47 OG SER A 3 4.890 0.214 -7.362 1.00 3.43 O ATOM 0 H SER A 3 3.523 0.947 -5.334 1.00 70.13 H new ATOM 0 HA SER A 3 2.512 1.337 -7.913 1.00 51.51 H new ATOM 0 HB2 SER A 3 3.596 -1.203 -6.621 1.00 24.42 H new ATOM 0 HB3 SER A 3 3.472 -0.908 -8.344 1.00 24.42 H new ATOM 0 HG SER A 3 5.592 -0.450 -7.525 1.00 3.43 H new ATOM 53 N ASN A 4 0.785 -0.746 -6.042 1.00 22.41 N ATOM 54 CA ASN A 4 -0.481 -1.464 -5.942 1.00 44.04 C ATOM 55 C ASN A 4 -1.632 -0.501 -5.668 1.00 3.00 C ATOM 56 O ASN A 4 -2.797 -0.831 -5.889 1.00 12.33 O ATOM 57 CB ASN A 4 -0.408 -2.518 -4.836 1.00 3.14 C ATOM 58 CG ASN A 4 0.657 -3.564 -5.103 1.00 73.41 C ATOM 59 OD1 ASN A 4 1.263 -3.589 -6.174 1.00 62.42 O ATOM 60 ND2 ASN A 4 0.888 -4.435 -4.128 1.00 22.33 N ATOM 0 H ASN A 4 1.348 -0.763 -5.192 1.00 22.41 H new ATOM 0 HA ASN A 4 -0.665 -1.960 -6.895 1.00 44.04 H new ATOM 0 HB2 ASN A 4 -0.202 -2.028 -3.884 1.00 3.14 H new ATOM 0 HB3 ASN A 4 -1.377 -3.007 -4.739 1.00 3.14 H new ATOM 0 HD21 ASN A 4 1.592 -5.163 -4.250 1.00 22.33 H new ATOM 0 HD22 ASN A 4 0.361 -4.376 -3.256 1.00 22.33 H new ATOM 67 N PHE A 5 -1.296 0.691 -5.186 1.00 14.13 N ATOM 68 CA PHE A 5 -2.302 1.703 -4.881 1.00 25.44 C ATOM 69 C PHE A 5 -3.002 2.174 -6.152 1.00 2.34 C ATOM 70 O PHE A 5 -4.211 2.406 -6.158 1.00 52.31 O ATOM 71 CB PHE A 5 -1.657 2.893 -4.168 1.00 13.42 C ATOM 72 CG PHE A 5 -2.654 3.877 -3.623 1.00 64.25 C ATOM 73 CD1 PHE A 5 -3.409 3.569 -2.503 1.00 53.45 C ATOM 74 CD2 PHE A 5 -2.834 5.109 -4.231 1.00 72.34 C ATOM 75 CE1 PHE A 5 -4.327 4.472 -2.001 1.00 53.32 C ATOM 76 CE2 PHE A 5 -3.750 6.016 -3.733 1.00 74.13 C ATOM 77 CZ PHE A 5 -4.497 5.697 -2.616 1.00 12.40 C ATOM 0 H PHE A 5 -0.336 0.980 -4.998 1.00 14.13 H new ATOM 0 HA PHE A 5 -3.046 1.254 -4.223 1.00 25.44 H new ATOM 0 HB2 PHE A 5 -1.038 2.524 -3.350 1.00 13.42 H new ATOM 0 HB3 PHE A 5 -0.994 3.407 -4.863 1.00 13.42 H new ATOM 0 HD1 PHE A 5 -3.279 2.613 -2.017 1.00 53.45 H new ATOM 0 HD2 PHE A 5 -2.252 5.363 -5.104 1.00 72.34 H new ATOM 0 HE1 PHE A 5 -4.911 4.220 -1.128 1.00 53.32 H new ATOM 0 HE2 PHE A 5 -3.882 6.973 -4.216 1.00 74.13 H new ATOM 0 HZ PHE A 5 -5.213 6.404 -2.224 1.00 12.40 H new ATOM 87 N HIS A 6 -2.233 2.315 -7.227 1.00 25.34 N ATOM 88 CA HIS A 6 -2.778 2.759 -8.504 1.00 71.24 C ATOM 89 C HIS A 6 -3.895 1.830 -8.970 1.00 55.32 C ATOM 90 O HIS A 6 -5.025 2.254 -9.217 1.00 31.54 O ATOM 91 CB HIS A 6 -1.675 2.818 -9.561 1.00 44.11 C ATOM 92 CG HIS A 6 -1.050 4.172 -9.699 1.00 43.21 C ATOM 93 ND1 HIS A 6 0.279 4.359 -10.016 1.00 24.03 N ATOM 94 CD2 HIS A 6 -1.580 5.410 -9.563 1.00 51.15 C ATOM 95 CE1 HIS A 6 0.540 5.653 -10.067 1.00 12.10 C ATOM 96 NE2 HIS A 6 -0.572 6.313 -9.797 1.00 31.12 N ATOM 0 H HIS A 6 -1.230 2.128 -7.239 1.00 25.34 H new ATOM 0 HA HIS A 6 -3.193 3.758 -8.366 1.00 71.24 H new ATOM 0 HB2 HIS A 6 -0.901 2.094 -9.307 1.00 44.11 H new ATOM 0 HB3 HIS A 6 -2.089 2.518 -10.524 1.00 44.11 H new ATOM 0 HD2 HIS A 6 -2.605 5.644 -9.316 1.00 51.15 H new ATOM 0 HE1 HIS A 6 1.499 6.096 -10.291 1.00 12.10 H new ATOM 0 HE2 HIS A 6 -0.667 7.328 -9.767 1.00 31.12 H new ATOM 104 N PRO A 7 -3.575 0.534 -9.095 1.00 60.10 N ATOM 105 CA PRO A 7 -4.538 -0.481 -9.532 1.00 70.13 C ATOM 106 C PRO A 7 -5.615 -0.747 -8.486 1.00 70.21 C ATOM 107 O PRO A 7 -6.711 -1.205 -8.811 1.00 54.13 O ATOM 108 CB PRO A 7 -3.672 -1.727 -9.737 1.00 52.31 C ATOM 109 CG PRO A 7 -2.499 -1.524 -8.842 1.00 45.53 C ATOM 110 CD PRO A 7 -2.248 -0.041 -8.818 1.00 62.14 C ATOM 0 HA PRO A 7 -5.080 -0.170 -10.425 1.00 70.13 H new ATOM 0 HB2 PRO A 7 -4.216 -2.635 -9.477 1.00 52.31 H new ATOM 0 HB3 PRO A 7 -3.363 -1.828 -10.778 1.00 52.31 H new ATOM 0 HG2 PRO A 7 -2.703 -1.902 -7.840 1.00 45.53 H new ATOM 0 HG3 PRO A 7 -1.627 -2.061 -9.214 1.00 45.53 H new ATOM 0 HD2 PRO A 7 -1.862 0.286 -7.852 1.00 62.14 H new ATOM 0 HD3 PRO A 7 -1.517 0.255 -9.570 1.00 62.14 H new ATOM 118 N LEU A 8 -5.297 -0.457 -7.229 1.00 63.53 N ATOM 119 CA LEU A 8 -6.238 -0.665 -6.134 1.00 50.04 C ATOM 120 C LEU A 8 -7.224 0.494 -6.037 1.00 54.41 C ATOM 121 O LEU A 8 -8.332 0.338 -5.525 1.00 12.45 O ATOM 122 CB LEU A 8 -5.486 -0.822 -4.812 1.00 3.23 C ATOM 123 CG LEU A 8 -6.347 -1.093 -3.578 1.00 30.13 C ATOM 124 CD1 LEU A 8 -6.903 0.207 -3.019 1.00 14.22 C ATOM 125 CD2 LEU A 8 -7.475 -2.056 -3.916 1.00 74.42 C ATOM 0 H LEU A 8 -4.395 -0.077 -6.943 1.00 63.53 H new ATOM 0 HA LEU A 8 -6.798 -1.578 -6.337 1.00 50.04 H new ATOM 0 HB2 LEU A 8 -4.772 -1.638 -4.918 1.00 3.23 H new ATOM 0 HB3 LEU A 8 -4.909 0.086 -4.635 1.00 3.23 H new ATOM 0 HG LEU A 8 -5.720 -1.553 -2.815 1.00 30.13 H new ATOM 0 HD11 LEU A 8 -7.513 -0.006 -2.141 1.00 14.22 H new ATOM 0 HD12 LEU A 8 -6.080 0.864 -2.738 1.00 14.22 H new ATOM 0 HD13 LEU A 8 -7.515 0.696 -3.776 1.00 14.22 H new ATOM 0 HD21 LEU A 8 -8.077 -2.237 -3.026 1.00 74.42 H new ATOM 0 HD22 LEU A 8 -8.101 -1.623 -4.696 1.00 74.42 H new ATOM 0 HD23 LEU A 8 -7.056 -2.998 -4.268 1.00 74.42 H new ATOM 137 N ALA A 9 -6.815 1.657 -6.535 1.00 25.43 N ATOM 138 CA ALA A 9 -7.664 2.841 -6.508 1.00 5.12 C ATOM 139 C ALA A 9 -8.959 2.606 -7.278 1.00 23.25 C ATOM 140 O ALA A 9 -10.034 3.013 -6.840 1.00 35.32 O ATOM 141 CB ALA A 9 -6.918 4.038 -7.079 1.00 62.01 C ATOM 0 H ALA A 9 -5.900 1.804 -6.962 1.00 25.43 H new ATOM 0 HA ALA A 9 -7.922 3.049 -5.470 1.00 5.12 H new ATOM 0 HB1 ALA A 9 -7.564 4.916 -7.053 1.00 62.01 H new ATOM 0 HB2 ALA A 9 -6.024 4.227 -6.484 1.00 62.01 H new ATOM 0 HB3 ALA A 9 -6.631 3.830 -8.110 1.00 62.01 H new ATOM 147 N ALA A 10 -8.848 1.947 -8.427 1.00 5.35 N ATOM 148 CA ALA A 10 -10.010 1.657 -9.256 1.00 52.03 C ATOM 149 C ALA A 10 -10.993 0.748 -8.526 1.00 24.31 C ATOM 150 O ALA A 10 -12.202 0.974 -8.555 1.00 52.12 O ATOM 151 CB ALA A 10 -9.576 1.022 -10.569 1.00 54.22 C ATOM 0 H ALA A 10 -7.965 1.604 -8.804 1.00 5.35 H new ATOM 0 HA ALA A 10 -10.517 2.598 -9.470 1.00 52.03 H new ATOM 0 HB1 ALA A 10 -10.454 0.811 -11.179 1.00 54.22 H new ATOM 0 HB2 ALA A 10 -8.919 1.707 -11.105 1.00 54.22 H new ATOM 0 HB3 ALA A 10 -9.043 0.093 -10.365 1.00 54.22 H new ATOM 157 N SER A 11 -10.465 -0.282 -7.872 1.00 23.01 N ATOM 158 CA SER A 11 -11.296 -1.229 -7.137 1.00 51.55 C ATOM 159 C SER A 11 -12.024 -0.535 -5.990 1.00 30.43 C ATOM 160 O SER A 11 -13.223 -0.734 -5.789 1.00 45.05 O ATOM 161 CB SER A 11 -10.442 -2.376 -6.596 1.00 31.44 C ATOM 162 OG SER A 11 -9.897 -3.149 -7.651 1.00 44.42 O ATOM 0 H SER A 11 -9.465 -0.482 -7.836 1.00 23.01 H new ATOM 0 HA SER A 11 -12.039 -1.633 -7.824 1.00 51.55 H new ATOM 0 HB2 SER A 11 -9.636 -1.975 -5.981 1.00 31.44 H new ATOM 0 HB3 SER A 11 -11.048 -3.012 -5.951 1.00 31.44 H new ATOM 0 HG SER A 11 -9.354 -3.875 -7.278 1.00 44.42 H new ATOM 168 N PHE A 12 -11.291 0.279 -5.238 1.00 64.02 N ATOM 169 CA PHE A 12 -11.865 1.002 -4.109 1.00 63.42 C ATOM 170 C PHE A 12 -12.795 2.111 -4.590 1.00 41.41 C ATOM 171 O PHE A 12 -13.729 2.500 -3.888 1.00 41.42 O ATOM 172 CB PHE A 12 -10.755 1.593 -3.237 1.00 61.04 C ATOM 173 CG PHE A 12 -10.257 0.650 -2.180 1.00 1.03 C ATOM 174 CD1 PHE A 12 -10.166 -0.709 -2.432 1.00 34.41 C ATOM 175 CD2 PHE A 12 -9.879 1.123 -0.934 1.00 4.04 C ATOM 176 CE1 PHE A 12 -9.709 -1.579 -1.460 1.00 72.31 C ATOM 177 CE2 PHE A 12 -9.420 0.258 0.042 1.00 32.02 C ATOM 178 CZ PHE A 12 -9.334 -1.095 -0.222 1.00 14.10 C ATOM 0 H PHE A 12 -10.298 0.455 -5.390 1.00 64.02 H new ATOM 0 HA PHE A 12 -12.447 0.297 -3.515 1.00 63.42 H new ATOM 0 HB2 PHE A 12 -9.920 1.885 -3.874 1.00 61.04 H new ATOM 0 HB3 PHE A 12 -11.124 2.500 -2.759 1.00 61.04 H new ATOM 0 HD1 PHE A 12 -10.455 -1.093 -3.399 1.00 34.41 H new ATOM 0 HD2 PHE A 12 -9.944 2.180 -0.722 1.00 4.04 H new ATOM 0 HE1 PHE A 12 -9.645 -2.637 -1.669 1.00 72.31 H new ATOM 0 HE2 PHE A 12 -9.129 0.640 1.010 1.00 32.02 H new ATOM 0 HZ PHE A 12 -8.974 -1.773 0.538 1.00 14.10 H new ATOM 188 N ILE A 13 -12.532 2.617 -5.791 1.00 30.25 N ATOM 189 CA ILE A 13 -13.345 3.681 -6.366 1.00 32.04 C ATOM 190 C ILE A 13 -14.677 3.141 -6.876 1.00 63.41 C ATOM 191 O ILE A 13 -15.721 3.769 -6.703 1.00 72.24 O ATOM 192 CB ILE A 13 -12.613 4.387 -7.522 1.00 61.53 C ATOM 193 CG1 ILE A 13 -11.637 5.430 -6.976 1.00 1.43 C ATOM 194 CG2 ILE A 13 -13.615 5.034 -8.467 1.00 63.51 C ATOM 195 CD1 ILE A 13 -12.315 6.567 -6.244 1.00 14.04 C ATOM 0 H ILE A 13 -11.762 2.307 -6.384 1.00 30.25 H new ATOM 0 HA ILE A 13 -13.529 4.402 -5.570 1.00 32.04 H new ATOM 0 HB ILE A 13 -12.045 3.643 -8.080 1.00 61.53 H new ATOM 0 HG12 ILE A 13 -10.935 4.941 -6.300 1.00 1.43 H new ATOM 0 HG13 ILE A 13 -11.053 5.837 -7.802 1.00 1.43 H new ATOM 0 HG21 ILE A 13 -13.082 5.529 -9.279 1.00 63.51 H new ATOM 0 HG22 ILE A 13 -14.274 4.269 -8.878 1.00 63.51 H new ATOM 0 HG23 ILE A 13 -14.208 5.768 -7.922 1.00 63.51 H new ATOM 0 HD11 ILE A 13 -11.562 7.268 -5.884 1.00 14.04 H new ATOM 0 HD12 ILE A 13 -12.996 7.082 -6.922 1.00 14.04 H new ATOM 0 HD13 ILE A 13 -12.876 6.171 -5.397 1.00 14.04 H new ATOM 207 N VAL A 14 -14.632 1.970 -7.505 1.00 12.14 N ATOM 208 CA VAL A 14 -15.835 1.343 -8.038 1.00 34.40 C ATOM 209 C VAL A 14 -16.729 0.825 -6.916 1.00 41.52 C ATOM 210 O VAL A 14 -17.928 0.625 -7.107 1.00 35.30 O ATOM 211 CB VAL A 14 -15.489 0.176 -8.982 1.00 44.33 C ATOM 212 CG1 VAL A 14 -16.756 -0.481 -9.507 1.00 61.00 C ATOM 213 CG2 VAL A 14 -14.616 0.662 -10.130 1.00 24.24 C ATOM 0 H VAL A 14 -13.776 1.437 -7.657 1.00 12.14 H new ATOM 0 HA VAL A 14 -16.368 2.110 -8.600 1.00 34.40 H new ATOM 0 HB VAL A 14 -14.929 -0.570 -8.419 1.00 44.33 H new ATOM 0 HG11 VAL A 14 -16.491 -1.303 -10.172 1.00 61.00 H new ATOM 0 HG12 VAL A 14 -17.340 -0.865 -8.671 1.00 61.00 H new ATOM 0 HG13 VAL A 14 -17.346 0.253 -10.055 1.00 61.00 H new ATOM 0 HG21 VAL A 14 -14.381 -0.175 -10.788 1.00 24.24 H new ATOM 0 HG22 VAL A 14 -15.149 1.428 -10.694 1.00 24.24 H new ATOM 0 HG23 VAL A 14 -13.692 1.082 -9.732 1.00 24.24 H new ATOM 223 N ARG A 15 -16.136 0.612 -5.746 1.00 14.21 N ATOM 224 CA ARG A 15 -16.879 0.117 -4.593 1.00 3.53 C ATOM 225 C ARG A 15 -17.619 1.254 -3.894 1.00 52.34 C ATOM 226 O ARG A 15 -18.752 1.085 -3.442 1.00 72.12 O ATOM 227 CB ARG A 15 -15.932 -0.570 -3.607 1.00 73.41 C ATOM 228 CG ARG A 15 -15.776 0.175 -2.292 1.00 0.03 C ATOM 229 CD ARG A 15 -14.838 -0.557 -1.345 1.00 11.04 C ATOM 230 NE ARG A 15 -15.497 -1.678 -0.680 1.00 61.20 N ATOM 231 CZ ARG A 15 -16.345 -1.537 0.332 1.00 14.12 C ATOM 232 NH1 ARG A 15 -16.637 -0.329 0.793 1.00 1.55 N ATOM 233 NH2 ARG A 15 -16.905 -2.606 0.885 1.00 43.22 N ATOM 0 H ARG A 15 -15.144 0.774 -5.571 1.00 14.21 H new ATOM 0 HA ARG A 15 -17.612 -0.607 -4.948 1.00 3.53 H new ATOM 0 HB2 ARG A 15 -16.300 -1.576 -3.404 1.00 73.41 H new ATOM 0 HB3 ARG A 15 -14.952 -0.677 -4.072 1.00 73.41 H new ATOM 0 HG2 ARG A 15 -15.392 1.177 -2.484 1.00 0.03 H new ATOM 0 HG3 ARG A 15 -16.752 0.292 -1.821 1.00 0.03 H new ATOM 0 HD2 ARG A 15 -13.974 -0.922 -1.901 1.00 11.04 H new ATOM 0 HD3 ARG A 15 -14.463 0.140 -0.595 1.00 11.04 H new ATOM 0 HE ARG A 15 -15.295 -2.621 -1.011 1.00 61.20 H new ATOM 0 HH11 ARG A 15 -16.210 0.495 0.370 1.00 1.55 H new ATOM 0 HH12 ARG A 15 -17.289 -0.224 1.570 1.00 1.55 H new ATOM 0 HH21 ARG A 15 -16.684 -3.537 0.533 1.00 43.22 H new ATOM 0 HH22 ARG A 15 -17.556 -2.496 1.662 1.00 43.22 H new ATOM 247 N CYS A 16 -16.972 2.411 -3.810 1.00 2.01 N ATOM 248 CA CYS A 16 -17.568 3.576 -3.165 1.00 72.34 C ATOM 249 C CYS A 16 -18.441 4.352 -4.146 1.00 10.31 C ATOM 250 O CYS A 16 -19.471 4.911 -3.768 1.00 65.31 O ATOM 251 CB CYS A 16 -16.477 4.488 -2.602 1.00 71.44 C ATOM 252 SG CYS A 16 -15.419 3.697 -1.368 1.00 24.11 S ATOM 0 H CYS A 16 -16.035 2.568 -4.180 1.00 2.01 H new ATOM 0 HA CYS A 16 -18.196 3.226 -2.346 1.00 72.34 H new ATOM 0 HB2 CYS A 16 -15.855 4.843 -3.424 1.00 71.44 H new ATOM 0 HB3 CYS A 16 -16.946 5.365 -2.155 1.00 71.44 H new ATOM 0 HG CYS A 16 -14.472 3.038 -1.967 1.00 24.11 H new ATOM 258 N ALA A 17 -18.021 4.384 -5.406 1.00 52.54 N ATOM 259 CA ALA A 17 -18.765 5.092 -6.441 1.00 44.23 C ATOM 260 C ALA A 17 -20.152 4.488 -6.631 1.00 10.52 C ATOM 261 O ALA A 17 -21.128 5.207 -6.850 1.00 21.52 O ATOM 262 CB ALA A 17 -17.994 5.071 -7.753 1.00 61.30 C ATOM 0 H ALA A 17 -17.170 3.928 -5.735 1.00 52.54 H new ATOM 0 HA ALA A 17 -18.889 6.127 -6.121 1.00 44.23 H new ATOM 0 HB1 ALA A 17 -18.561 5.603 -8.517 1.00 61.30 H new ATOM 0 HB2 ALA A 17 -17.028 5.556 -7.615 1.00 61.30 H new ATOM 0 HB3 ALA A 17 -17.840 4.039 -8.068 1.00 61.30 H new ATOM 268 N PHE A 18 -20.233 3.165 -6.546 1.00 22.20 N ATOM 269 CA PHE A 18 -21.501 2.464 -6.710 1.00 12.21 C ATOM 270 C PHE A 18 -22.389 2.653 -5.484 1.00 33.05 C ATOM 271 O PHE A 18 -23.605 2.802 -5.602 1.00 61.14 O ATOM 272 CB PHE A 18 -21.257 0.973 -6.952 1.00 50.32 C ATOM 273 CG PHE A 18 -22.396 0.284 -7.648 1.00 13.53 C ATOM 274 CD1 PHE A 18 -23.592 0.055 -6.986 1.00 50.13 C ATOM 275 CD2 PHE A 18 -22.272 -0.133 -8.963 1.00 23.11 C ATOM 276 CE1 PHE A 18 -24.642 -0.579 -7.624 1.00 25.22 C ATOM 277 CE2 PHE A 18 -23.318 -0.768 -9.606 1.00 0.42 C ATOM 278 CZ PHE A 18 -24.505 -0.990 -8.935 1.00 42.14 C ATOM 0 H PHE A 18 -19.435 2.556 -6.364 1.00 22.20 H new ATOM 0 HA PHE A 18 -22.011 2.886 -7.576 1.00 12.21 H new ATOM 0 HB2 PHE A 18 -20.352 0.853 -7.548 1.00 50.32 H new ATOM 0 HB3 PHE A 18 -21.076 0.483 -5.995 1.00 50.32 H new ATOM 0 HD1 PHE A 18 -23.705 0.375 -5.961 1.00 50.13 H new ATOM 0 HD2 PHE A 18 -21.347 0.040 -9.492 1.00 23.11 H new ATOM 0 HE1 PHE A 18 -25.569 -0.753 -7.097 1.00 25.22 H new ATOM 0 HE2 PHE A 18 -23.207 -1.090 -10.631 1.00 0.42 H new ATOM 0 HZ PHE A 18 -25.325 -1.484 -9.435 1.00 42.14 H new ATOM 288 N GLU A 19 -21.772 2.645 -4.306 1.00 61.32 N ATOM 289 CA GLU A 19 -22.507 2.813 -3.058 1.00 44.50 C ATOM 290 C GLU A 19 -22.844 4.282 -2.820 1.00 2.54 C ATOM 291 O GLU A 19 -23.827 4.605 -2.151 1.00 64.11 O ATOM 292 CB GLU A 19 -21.692 2.269 -1.883 1.00 64.21 C ATOM 293 CG GLU A 19 -22.184 2.746 -0.527 1.00 55.03 C ATOM 294 CD GLU A 19 -22.036 1.691 0.552 1.00 50.12 C ATOM 295 OE1 GLU A 19 -22.357 0.515 0.281 1.00 41.20 O ATOM 296 OE2 GLU A 19 -21.598 2.042 1.668 1.00 54.34 O ATOM 0 H GLU A 19 -20.766 2.524 -4.190 1.00 61.32 H new ATOM 0 HA GLU A 19 -23.438 2.252 -3.136 1.00 44.50 H new ATOM 0 HB2 GLU A 19 -21.719 1.180 -1.907 1.00 64.21 H new ATOM 0 HB3 GLU A 19 -20.650 2.565 -2.007 1.00 64.21 H new ATOM 0 HG2 GLU A 19 -21.629 3.638 -0.236 1.00 55.03 H new ATOM 0 HG3 GLU A 19 -23.232 3.035 -0.606 1.00 55.03 H new ATOM 303 N HIS A 20 -22.021 5.169 -3.371 1.00 13.43 N ATOM 304 CA HIS A 20 -22.232 6.605 -3.219 1.00 25.24 C ATOM 305 C HIS A 20 -23.449 7.063 -4.015 1.00 75.11 C ATOM 306 O HIS A 20 -24.189 7.947 -3.584 1.00 3.45 O ATOM 307 CB HIS A 20 -20.991 7.374 -3.673 1.00 51.34 C ATOM 308 CG HIS A 20 -21.078 8.849 -3.428 1.00 51.33 C ATOM 309 ND1 HIS A 20 -21.654 9.728 -4.321 1.00 71.03 N ATOM 310 CD2 HIS A 20 -20.659 9.599 -2.382 1.00 52.11 C ATOM 311 CE1 HIS A 20 -21.584 10.955 -3.836 1.00 33.41 C ATOM 312 NE2 HIS A 20 -20.985 10.904 -2.660 1.00 33.22 N ATOM 0 H HIS A 20 -21.203 4.919 -3.926 1.00 13.43 H new ATOM 0 HA HIS A 20 -22.413 6.811 -2.164 1.00 25.24 H new ATOM 0 HB2 HIS A 20 -20.118 6.978 -3.153 1.00 51.34 H new ATOM 0 HB3 HIS A 20 -20.835 7.199 -4.737 1.00 51.34 H new ATOM 0 HD2 HIS A 20 -20.161 9.238 -1.494 1.00 52.11 H new ATOM 0 HE1 HIS A 20 -21.954 11.848 -4.319 1.00 33.41 H new ATOM 0 HE2 HIS A 20 -20.795 11.704 -2.056 1.00 33.22 H new ATOM 320 N SER A 21 -23.651 6.455 -5.180 1.00 54.51 N ATOM 321 CA SER A 21 -24.777 6.804 -6.039 1.00 41.31 C ATOM 322 C SER A 21 -26.039 6.064 -5.608 1.00 14.34 C ATOM 323 O SER A 21 -27.146 6.595 -5.704 1.00 33.52 O ATOM 324 CB SER A 21 -24.453 6.476 -7.498 1.00 12.21 C ATOM 325 OG SER A 21 -23.235 7.079 -7.898 1.00 41.31 O ATOM 0 H SER A 21 -23.050 5.719 -5.550 1.00 54.51 H new ATOM 0 HA SER A 21 -24.955 7.875 -5.945 1.00 41.31 H new ATOM 0 HB2 SER A 21 -24.386 5.395 -7.625 1.00 12.21 H new ATOM 0 HB3 SER A 21 -25.262 6.823 -8.140 1.00 12.21 H new ATOM 0 HG SER A 21 -22.483 6.530 -7.593 1.00 41.31 H new ATOM 331 N ARG A 22 -25.864 4.836 -5.132 1.00 31.13 N ATOM 332 CA ARG A 22 -26.988 4.022 -4.686 1.00 74.53 C ATOM 333 C ARG A 22 -27.787 4.743 -3.604 1.00 71.44 C ATOM 334 O ARG A 22 -29.018 4.722 -3.610 1.00 50.11 O ATOM 335 CB ARG A 22 -26.492 2.675 -4.157 1.00 20.13 C ATOM 336 CG ARG A 22 -27.504 1.551 -4.308 1.00 23.33 C ATOM 337 CD ARG A 22 -27.024 0.275 -3.633 1.00 42.11 C ATOM 338 NE ARG A 22 -28.133 -0.519 -3.112 1.00 71.33 N ATOM 339 CZ ARG A 22 -27.994 -1.448 -2.173 1.00 34.30 C ATOM 340 NH1 ARG A 22 -26.800 -1.698 -1.654 1.00 51.10 N ATOM 341 NH2 ARG A 22 -29.052 -2.130 -1.751 1.00 2.44 N ATOM 0 H ARG A 22 -24.954 4.383 -5.045 1.00 31.13 H new ATOM 0 HA ARG A 22 -27.641 3.850 -5.542 1.00 74.53 H new ATOM 0 HB2 ARG A 22 -25.577 2.402 -4.683 1.00 20.13 H new ATOM 0 HB3 ARG A 22 -26.234 2.781 -3.103 1.00 20.13 H new ATOM 0 HG2 ARG A 22 -28.456 1.857 -3.875 1.00 23.33 H new ATOM 0 HG3 ARG A 22 -27.682 1.360 -5.366 1.00 23.33 H new ATOM 0 HD2 ARG A 22 -26.456 -0.321 -4.347 1.00 42.11 H new ATOM 0 HD3 ARG A 22 -26.346 0.529 -2.818 1.00 42.11 H new ATOM 0 HE ARG A 22 -29.065 -0.351 -3.490 1.00 71.33 H new ATOM 0 HH11 ARG A 22 -25.985 -1.176 -1.976 1.00 51.10 H new ATOM 0 HH12 ARG A 22 -26.697 -2.412 -0.933 1.00 51.10 H new ATOM 0 HH21 ARG A 22 -29.972 -1.941 -2.148 1.00 2.44 H new ATOM 0 HH22 ARG A 22 -28.945 -2.843 -1.030 1.00 2.44 H new ATOM 355 N ARG A 23 -27.078 5.378 -2.677 1.00 51.45 N ATOM 356 CA ARG A 23 -27.721 6.104 -1.588 1.00 44.25 C ATOM 357 C ARG A 23 -28.654 7.182 -2.130 1.00 54.52 C ATOM 358 O ARG A 23 -29.642 7.542 -1.489 1.00 51.52 O ATOM 359 CB ARG A 23 -26.667 6.737 -0.678 1.00 11.33 C ATOM 360 CG ARG A 23 -27.177 7.940 0.100 1.00 73.34 C ATOM 361 CD ARG A 23 -26.442 8.102 1.421 1.00 73.40 C ATOM 362 NE ARG A 23 -25.317 9.026 1.312 1.00 52.23 N ATOM 363 CZ ARG A 23 -24.495 9.305 2.317 1.00 10.31 C ATOM 364 NH1 ARG A 23 -24.671 8.734 3.500 1.00 34.43 N ATOM 365 NH2 ARG A 23 -23.493 10.157 2.140 1.00 55.53 N ATOM 0 H ARG A 23 -26.059 5.405 -2.658 1.00 51.45 H new ATOM 0 HA ARG A 23 -28.312 5.394 -1.010 1.00 44.25 H new ATOM 0 HB2 ARG A 23 -26.308 5.986 0.025 1.00 11.33 H new ATOM 0 HB3 ARG A 23 -25.813 7.042 -1.283 1.00 11.33 H new ATOM 0 HG2 ARG A 23 -27.053 8.842 -0.500 1.00 73.34 H new ATOM 0 HG3 ARG A 23 -28.245 7.827 0.288 1.00 73.34 H new ATOM 0 HD2 ARG A 23 -27.136 8.464 2.180 1.00 73.40 H new ATOM 0 HD3 ARG A 23 -26.081 7.130 1.757 1.00 73.40 H new ATOM 0 HE ARG A 23 -25.153 9.482 0.415 1.00 52.23 H new ATOM 0 HH11 ARG A 23 -25.439 8.078 3.640 1.00 34.43 H new ATOM 0 HH12 ARG A 23 -24.038 8.950 4.270 1.00 34.43 H new ATOM 0 HH21 ARG A 23 -23.353 10.598 1.231 1.00 55.53 H new ATOM 0 HH22 ARG A 23 -22.862 10.370 2.913 1.00 55.53 H new