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 X(o=0,f=-0.36) USER MOD Single : A 6 HIS : no HD1:sc= -0.0435 X(o=-0.043,f=-0.0046) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 84:sc= -0.223 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.0077) USER MOD Single : A 21 SER OG : rot 81:sc= 0.436 USER MOD ----------------------------------------------------------------- ATOM 18 N ARG A 2 2.410 1.803 -2.820 1.00 44.24 N ATOM 19 CA ARG A 2 2.005 2.810 -3.794 1.00 33.03 C ATOM 20 C ARG A 2 1.714 2.171 -5.148 1.00 63.34 C ATOM 21 O ARG A 2 0.743 2.524 -5.817 1.00 62.23 O ATOM 22 CB ARG A 2 3.094 3.874 -3.943 1.00 33.13 C ATOM 23 CG ARG A 2 3.689 4.326 -2.619 1.00 53.12 C ATOM 24 CD ARG A 2 5.158 4.690 -2.764 1.00 62.51 C ATOM 25 NE ARG A 2 5.341 6.084 -3.158 1.00 72.24 N ATOM 26 CZ ARG A 2 6.509 6.595 -3.532 1.00 34.00 C ATOM 27 NH1 ARG A 2 7.591 5.830 -3.562 1.00 44.43 N ATOM 28 NH2 ARG A 2 6.595 7.873 -3.877 1.00 11.44 N ATOM 0 HA ARG A 2 1.092 3.283 -3.432 1.00 33.03 H new ATOM 0 HB2 ARG A 2 3.891 3.480 -4.574 1.00 33.13 H new ATOM 0 HB3 ARG A 2 2.677 4.739 -4.458 1.00 33.13 H new ATOM 0 HG2 ARG A 2 3.135 5.187 -2.245 1.00 53.12 H new ATOM 0 HG3 ARG A 2 3.581 3.532 -1.880 1.00 53.12 H new ATOM 0 HD2 ARG A 2 5.671 4.510 -1.819 1.00 62.51 H new ATOM 0 HD3 ARG A 2 5.621 4.040 -3.506 1.00 62.51 H new ATOM 0 HE ARG A 2 4.528 6.699 -3.145 1.00 72.24 H new ATOM 0 HH11 ARG A 2 7.528 4.847 -3.298 1.00 44.43 H new ATOM 0 HH12 ARG A 2 8.487 6.224 -3.849 1.00 44.43 H new ATOM 0 HH21 ARG A 2 5.764 8.464 -3.855 1.00 11.44 H new ATOM 0 HH22 ARG A 2 7.492 8.265 -4.164 1.00 11.44 H new ATOM 42 N SER A 3 2.563 1.229 -5.547 1.00 24.34 N ATOM 43 CA SER A 3 2.401 0.543 -6.823 1.00 53.13 C ATOM 44 C SER A 3 1.051 -0.166 -6.891 1.00 44.31 C ATOM 45 O SER A 3 0.389 -0.164 -7.927 1.00 54.25 O ATOM 46 CB SER A 3 3.531 -0.467 -7.032 1.00 0.53 C ATOM 47 OG SER A 3 4.797 0.168 -6.981 1.00 62.22 O ATOM 0 H SER A 3 3.371 0.924 -5.004 1.00 24.34 H new ATOM 0 HA SER A 3 2.441 1.290 -7.616 1.00 53.13 H new ATOM 0 HB2 SER A 3 3.478 -1.241 -6.266 1.00 0.53 H new ATOM 0 HB3 SER A 3 3.407 -0.962 -7.995 1.00 0.53 H new ATOM 0 HG SER A 3 5.503 -0.498 -7.116 1.00 62.22 H new ATOM 53 N ASN A 4 0.652 -0.771 -5.778 1.00 33.53 N ATOM 54 CA ASN A 4 -0.618 -1.485 -5.710 1.00 32.53 C ATOM 55 C ASN A 4 -1.775 -0.517 -5.480 1.00 21.52 C ATOM 56 O ASN A 4 -2.934 -0.847 -5.733 1.00 1.12 O ATOM 57 CB ASN A 4 -0.581 -2.529 -4.591 1.00 14.51 C ATOM 58 CG ASN A 4 0.488 -3.580 -4.816 1.00 3.25 C ATOM 59 OD1 ASN A 4 1.680 -3.312 -4.660 1.00 32.24 O ATOM 60 ND2 ASN A 4 0.066 -4.784 -5.184 1.00 42.32 N ATOM 0 H ASN A 4 1.189 -0.782 -4.911 1.00 33.53 H new ATOM 0 HA ASN A 4 -0.774 -1.990 -6.663 1.00 32.53 H new ATOM 0 HB2 ASN A 4 -0.402 -2.030 -3.638 1.00 14.51 H new ATOM 0 HB3 ASN A 4 -1.554 -3.014 -4.518 1.00 14.51 H new ATOM 0 HD21 ASN A 4 0.740 -5.532 -5.349 1.00 42.32 H new ATOM 0 HD22 ASN A 4 -0.932 -4.961 -5.301 1.00 42.32 H new ATOM 67 N PHE A 5 -1.452 0.679 -4.999 1.00 64.42 N ATOM 68 CA PHE A 5 -2.463 1.695 -4.735 1.00 12.13 C ATOM 69 C PHE A 5 -3.122 2.157 -6.031 1.00 73.32 C ATOM 70 O PHE A 5 -4.330 2.392 -6.077 1.00 73.44 O ATOM 71 CB PHE A 5 -1.838 2.891 -4.013 1.00 74.01 C ATOM 72 CG PHE A 5 -2.849 3.882 -3.510 1.00 44.21 C ATOM 73 CD1 PHE A 5 -3.930 3.465 -2.750 1.00 65.43 C ATOM 74 CD2 PHE A 5 -2.717 5.231 -3.797 1.00 11.35 C ATOM 75 CE1 PHE A 5 -4.861 4.375 -2.287 1.00 22.41 C ATOM 76 CE2 PHE A 5 -3.645 6.146 -3.336 1.00 12.15 C ATOM 77 CZ PHE A 5 -4.718 5.717 -2.579 1.00 1.12 C ATOM 0 H PHE A 5 -0.498 0.968 -4.784 1.00 64.42 H new ATOM 0 HA PHE A 5 -3.228 1.253 -4.097 1.00 12.13 H new ATOM 0 HB2 PHE A 5 -1.246 2.529 -3.172 1.00 74.01 H new ATOM 0 HB3 PHE A 5 -1.151 3.397 -4.692 1.00 74.01 H new ATOM 0 HD1 PHE A 5 -4.046 2.417 -2.517 1.00 65.43 H new ATOM 0 HD2 PHE A 5 -1.879 5.572 -4.388 1.00 11.35 H new ATOM 0 HE1 PHE A 5 -5.700 4.037 -1.697 1.00 22.41 H new ATOM 0 HE2 PHE A 5 -3.531 7.195 -3.567 1.00 12.15 H new ATOM 0 HZ PHE A 5 -5.444 6.430 -2.216 1.00 1.12 H new ATOM 87 N HIS A 6 -2.320 2.285 -7.083 1.00 3.30 N ATOM 88 CA HIS A 6 -2.824 2.719 -8.381 1.00 71.01 C ATOM 89 C HIS A 6 -3.930 1.789 -8.872 1.00 42.53 C ATOM 90 O HIS A 6 -5.050 2.214 -9.157 1.00 61.24 O ATOM 91 CB HIS A 6 -1.688 2.765 -9.404 1.00 35.22 C ATOM 92 CG HIS A 6 -1.056 4.116 -9.536 1.00 25.32 C ATOM 93 ND1 HIS A 6 0.296 4.333 -9.369 1.00 51.21 N ATOM 94 CD2 HIS A 6 -1.597 5.323 -9.822 1.00 62.11 C ATOM 95 CE1 HIS A 6 0.558 5.616 -9.545 1.00 62.14 C ATOM 96 NE2 HIS A 6 -0.573 6.238 -9.822 1.00 14.40 N ATOM 0 H HIS A 6 -1.318 2.094 -7.062 1.00 3.30 H new ATOM 0 HA HIS A 6 -3.239 3.720 -8.266 1.00 71.01 H new ATOM 0 HB2 HIS A 6 -0.924 2.042 -9.119 1.00 35.22 H new ATOM 0 HB3 HIS A 6 -2.073 2.456 -10.376 1.00 35.22 H new ATOM 0 HD2 HIS A 6 -2.640 5.528 -10.014 1.00 62.11 H new ATOM 0 HE1 HIS A 6 1.532 6.077 -9.474 1.00 62.14 H new ATOM 0 HE2 HIS A 6 -0.670 7.236 -10.006 1.00 14.40 H new ATOM 104 N PRO A 7 -3.610 0.491 -8.975 1.00 61.11 N ATOM 105 CA PRO A 7 -4.562 -0.525 -9.432 1.00 75.23 C ATOM 106 C PRO A 7 -5.672 -0.778 -8.417 1.00 70.03 C ATOM 107 O PRO A 7 -6.760 -1.234 -8.772 1.00 40.21 O ATOM 108 CB PRO A 7 -3.695 -1.775 -9.599 1.00 21.33 C ATOM 109 CG PRO A 7 -2.549 -1.567 -8.670 1.00 63.21 C ATOM 110 CD PRO A 7 -2.294 -0.085 -8.652 1.00 61.44 C ATOM 0 HA PRO A 7 -5.075 -0.221 -10.344 1.00 75.23 H new ATOM 0 HB2 PRO A 7 -4.250 -2.679 -9.347 1.00 21.33 H new ATOM 0 HB3 PRO A 7 -3.355 -1.887 -10.629 1.00 21.33 H new ATOM 0 HG2 PRO A 7 -2.785 -1.935 -7.671 1.00 63.21 H new ATOM 0 HG3 PRO A 7 -1.667 -2.111 -9.010 1.00 63.21 H new ATOM 0 HD2 PRO A 7 -1.937 0.250 -7.678 1.00 61.44 H new ATOM 0 HD3 PRO A 7 -1.539 0.202 -9.384 1.00 61.44 H new ATOM 118 N LEU A 8 -5.391 -0.479 -7.154 1.00 22.32 N ATOM 119 CA LEU A 8 -6.366 -0.674 -6.086 1.00 50.24 C ATOM 120 C LEU A 8 -7.348 0.492 -6.027 1.00 3.14 C ATOM 121 O LEU A 8 -8.465 0.351 -5.531 1.00 71.30 O ATOM 122 CB LEU A 8 -5.655 -0.826 -4.741 1.00 21.33 C ATOM 123 CG LEU A 8 -6.555 -0.849 -3.505 1.00 21.03 C ATOM 124 CD1 LEU A 8 -5.950 -1.727 -2.420 1.00 50.21 C ATOM 125 CD2 LEU A 8 -6.783 0.563 -2.985 1.00 72.11 C ATOM 0 H LEU A 8 -4.496 -0.101 -6.844 1.00 22.32 H new ATOM 0 HA LEU A 8 -6.925 -1.585 -6.299 1.00 50.24 H new ATOM 0 HB2 LEU A 8 -5.076 -1.749 -4.761 1.00 21.33 H new ATOM 0 HB3 LEU A 8 -4.945 -0.006 -4.633 1.00 21.33 H new ATOM 0 HG LEU A 8 -7.519 -1.271 -3.789 1.00 21.03 H new ATOM 0 HD11 LEU A 8 -6.604 -1.731 -1.548 1.00 50.21 H new ATOM 0 HD12 LEU A 8 -5.839 -2.744 -2.795 1.00 50.21 H new ATOM 0 HD13 LEU A 8 -4.973 -1.335 -2.138 1.00 50.21 H new ATOM 0 HD21 LEU A 8 -7.426 0.527 -2.105 1.00 72.11 H new ATOM 0 HD22 LEU A 8 -5.826 1.011 -2.717 1.00 72.11 H new ATOM 0 HD23 LEU A 8 -7.261 1.163 -3.759 1.00 72.11 H new ATOM 137 N ALA A 9 -6.923 1.643 -6.537 1.00 3.43 N ATOM 138 CA ALA A 9 -7.766 2.833 -6.545 1.00 64.41 C ATOM 139 C ALA A 9 -9.056 2.586 -7.320 1.00 23.52 C ATOM 140 O ALA A 9 -10.134 3.003 -6.898 1.00 23.22 O ATOM 141 CB ALA A 9 -7.009 4.012 -7.139 1.00 21.45 C ATOM 0 H ALA A 9 -6.000 1.777 -6.950 1.00 3.43 H new ATOM 0 HA ALA A 9 -8.031 3.068 -5.514 1.00 64.41 H new ATOM 0 HB1 ALA A 9 -7.650 4.893 -7.139 1.00 21.45 H new ATOM 0 HB2 ALA A 9 -6.119 4.211 -6.542 1.00 21.45 H new ATOM 0 HB3 ALA A 9 -6.715 3.777 -8.162 1.00 21.45 H new ATOM 147 N ALA A 10 -8.938 1.905 -8.455 1.00 45.34 N ATOM 148 CA ALA A 10 -10.095 1.602 -9.288 1.00 62.11 C ATOM 149 C ALA A 10 -11.088 0.714 -8.546 1.00 1.45 C ATOM 150 O ALA A 10 -12.296 0.947 -8.589 1.00 22.01 O ATOM 151 CB ALA A 10 -9.653 0.935 -10.583 1.00 13.25 C ATOM 0 H ALA A 10 -8.053 1.553 -8.819 1.00 45.34 H new ATOM 0 HA ALA A 10 -10.595 2.540 -9.528 1.00 62.11 H new ATOM 0 HB1 ALA A 10 -10.527 0.714 -11.195 1.00 13.25 H new ATOM 0 HB2 ALA A 10 -8.988 1.604 -11.128 1.00 13.25 H new ATOM 0 HB3 ALA A 10 -9.127 0.008 -10.354 1.00 13.25 H new ATOM 157 N SER A 11 -10.571 -0.304 -7.865 1.00 41.22 N ATOM 158 CA SER A 11 -11.413 -1.229 -7.117 1.00 32.33 C ATOM 159 C SER A 11 -12.138 -0.509 -5.983 1.00 63.24 C ATOM 160 O SER A 11 -13.337 -0.698 -5.779 1.00 51.31 O ATOM 161 CB SER A 11 -10.572 -2.375 -6.552 1.00 64.42 C ATOM 162 OG SER A 11 -10.028 -3.170 -7.593 1.00 14.35 O ATOM 0 H SER A 11 -9.573 -0.509 -7.816 1.00 41.22 H new ATOM 0 HA SER A 11 -12.158 -1.637 -7.801 1.00 32.33 H new ATOM 0 HB2 SER A 11 -9.766 -1.971 -5.939 1.00 64.42 H new ATOM 0 HB3 SER A 11 -11.188 -2.995 -5.900 1.00 64.42 H new ATOM 0 HG SER A 11 -9.493 -3.894 -7.206 1.00 14.35 H new ATOM 168 N PHE A 12 -11.400 0.317 -5.249 1.00 32.12 N ATOM 169 CA PHE A 12 -11.971 1.065 -4.135 1.00 4.51 C ATOM 170 C PHE A 12 -12.896 2.169 -4.639 1.00 12.14 C ATOM 171 O PHE A 12 -13.827 2.578 -3.944 1.00 3.43 O ATOM 172 CB PHE A 12 -10.858 1.670 -3.276 1.00 20.10 C ATOM 173 CG PHE A 12 -10.264 0.700 -2.295 1.00 65.25 C ATOM 174 CD1 PHE A 12 -9.771 -0.523 -2.723 1.00 4.34 C ATOM 175 CD2 PHE A 12 -10.197 1.010 -0.947 1.00 12.41 C ATOM 176 CE1 PHE A 12 -9.224 -1.417 -1.822 1.00 61.52 C ATOM 177 CE2 PHE A 12 -9.651 0.120 -0.042 1.00 32.32 C ATOM 178 CZ PHE A 12 -9.163 -1.095 -0.480 1.00 61.44 C ATOM 0 H PHE A 12 -10.406 0.485 -5.405 1.00 32.12 H new ATOM 0 HA PHE A 12 -12.555 0.374 -3.527 1.00 4.51 H new ATOM 0 HB2 PHE A 12 -10.069 2.044 -3.928 1.00 20.10 H new ATOM 0 HB3 PHE A 12 -11.255 2.527 -2.732 1.00 20.10 H new ATOM 0 HD1 PHE A 12 -9.815 -0.780 -3.771 1.00 4.34 H new ATOM 0 HD2 PHE A 12 -10.576 1.959 -0.599 1.00 12.41 H new ATOM 0 HE1 PHE A 12 -8.844 -2.367 -2.167 1.00 61.52 H new ATOM 0 HE2 PHE A 12 -9.606 0.374 1.007 1.00 32.32 H new ATOM 0 HZ PHE A 12 -8.735 -1.792 0.225 1.00 61.44 H new ATOM 188 N ILE A 13 -12.633 2.646 -5.850 1.00 52.34 N ATOM 189 CA ILE A 13 -13.442 3.702 -6.447 1.00 71.45 C ATOM 190 C ILE A 13 -14.773 3.155 -6.952 1.00 15.23 C ATOM 191 O ILE A 13 -15.817 3.789 -6.794 1.00 41.10 O ATOM 192 CB ILE A 13 -12.705 4.384 -7.615 1.00 22.11 C ATOM 193 CG1 ILE A 13 -11.724 5.432 -7.085 1.00 31.25 C ATOM 194 CG2 ILE A 13 -13.702 5.020 -8.572 1.00 11.14 C ATOM 195 CD1 ILE A 13 -12.397 6.582 -6.370 1.00 14.42 C ATOM 0 H ILE A 13 -11.866 2.319 -6.438 1.00 52.34 H new ATOM 0 HA ILE A 13 -13.627 4.438 -5.665 1.00 71.45 H new ATOM 0 HB ILE A 13 -12.140 3.628 -8.160 1.00 22.11 H new ATOM 0 HG12 ILE A 13 -11.024 4.950 -6.403 1.00 31.25 H new ATOM 0 HG13 ILE A 13 -11.139 5.824 -7.917 1.00 31.25 H new ATOM 0 HG21 ILE A 13 -13.166 5.498 -9.392 1.00 11.14 H new ATOM 0 HG22 ILE A 13 -14.364 4.252 -8.971 1.00 11.14 H new ATOM 0 HG23 ILE A 13 -14.291 5.767 -8.040 1.00 11.14 H new ATOM 0 HD11 ILE A 13 -11.641 7.286 -6.021 1.00 14.42 H new ATOM 0 HD12 ILE A 13 -13.076 7.089 -7.055 1.00 14.42 H new ATOM 0 HD13 ILE A 13 -12.959 6.201 -5.517 1.00 14.42 H new ATOM 207 N VAL A 14 -14.730 1.973 -7.558 1.00 72.00 N ATOM 208 CA VAL A 14 -15.933 1.339 -8.083 1.00 73.42 C ATOM 209 C VAL A 14 -16.831 0.844 -6.955 1.00 30.13 C ATOM 210 O VAL A 14 -18.031 0.642 -7.145 1.00 5.20 O ATOM 211 CB VAL A 14 -15.587 0.155 -9.005 1.00 63.43 C ATOM 212 CG1 VAL A 14 -16.854 -0.509 -9.521 1.00 72.34 C ATOM 213 CG2 VAL A 14 -14.710 0.617 -10.159 1.00 4.21 C ATOM 0 H VAL A 14 -13.875 1.435 -7.698 1.00 72.00 H new ATOM 0 HA VAL A 14 -16.463 2.097 -8.660 1.00 73.42 H new ATOM 0 HB VAL A 14 -15.029 -0.582 -8.427 1.00 63.43 H new ATOM 0 HG11 VAL A 14 -16.589 -1.343 -10.171 1.00 72.34 H new ATOM 0 HG12 VAL A 14 -17.441 -0.877 -8.679 1.00 72.34 H new ATOM 0 HG13 VAL A 14 -17.442 0.216 -10.084 1.00 72.34 H new ATOM 0 HG21 VAL A 14 -14.475 -0.233 -10.800 1.00 4.21 H new ATOM 0 HG22 VAL A 14 -15.239 1.374 -10.738 1.00 4.21 H new ATOM 0 HG23 VAL A 14 -13.786 1.042 -9.766 1.00 4.21 H new ATOM 223 N ARG A 15 -16.242 0.651 -5.779 1.00 72.30 N ATOM 224 CA ARG A 15 -16.989 0.179 -4.619 1.00 64.30 C ATOM 225 C ARG A 15 -17.730 1.329 -3.944 1.00 44.44 C ATOM 226 O ARG A 15 -18.864 1.170 -3.493 1.00 14.13 O ATOM 227 CB ARG A 15 -16.046 -0.492 -3.618 1.00 13.12 C ATOM 228 CG ARG A 15 -15.893 0.278 -2.316 1.00 64.03 C ATOM 229 CD ARG A 15 -14.959 -0.438 -1.353 1.00 1.33 C ATOM 230 NE ARG A 15 -15.616 -1.556 -0.683 1.00 34.43 N ATOM 231 CZ ARG A 15 -15.123 -2.163 0.391 1.00 2.43 C ATOM 232 NH1 ARG A 15 -13.973 -1.760 0.914 1.00 11.34 N ATOM 233 NH2 ARG A 15 -15.780 -3.174 0.945 1.00 40.14 N ATOM 0 H ARG A 15 -15.250 0.814 -5.605 1.00 72.30 H new ATOM 0 HA ARG A 15 -17.723 -0.550 -4.963 1.00 64.30 H new ATOM 0 HB2 ARG A 15 -16.417 -1.493 -3.397 1.00 13.12 H new ATOM 0 HB3 ARG A 15 -15.065 -0.610 -4.078 1.00 13.12 H new ATOM 0 HG2 ARG A 15 -15.507 1.276 -2.525 1.00 64.03 H new ATOM 0 HG3 ARG A 15 -16.870 0.405 -1.850 1.00 64.03 H new ATOM 0 HD2 ARG A 15 -14.088 -0.803 -1.897 1.00 1.33 H new ATOM 0 HD3 ARG A 15 -14.596 0.269 -0.607 1.00 1.33 H new ATOM 0 HE ARG A 15 -16.503 -1.890 -1.060 1.00 34.43 H new ATOM 0 HH11 ARG A 15 -13.465 -0.983 0.492 1.00 11.34 H new ATOM 0 HH12 ARG A 15 -13.596 -2.227 1.739 1.00 11.34 H new ATOM 0 HH21 ARG A 15 -16.665 -3.487 0.546 1.00 40.14 H new ATOM 0 HH22 ARG A 15 -15.400 -3.639 1.770 1.00 40.14 H new ATOM 247 N CYS A 16 -17.081 2.487 -3.879 1.00 63.43 N ATOM 248 CA CYS A 16 -17.677 3.664 -3.259 1.00 34.05 C ATOM 249 C CYS A 16 -18.546 4.424 -4.256 1.00 64.32 C ATOM 250 O CYS A 16 -19.575 4.991 -3.892 1.00 72.23 O ATOM 251 CB CYS A 16 -16.587 4.584 -2.709 1.00 3.32 C ATOM 252 SG CYS A 16 -15.534 3.815 -1.456 1.00 62.02 S ATOM 0 H CYS A 16 -16.142 2.635 -4.248 1.00 63.43 H new ATOM 0 HA CYS A 16 -18.309 3.329 -2.436 1.00 34.05 H new ATOM 0 HB2 CYS A 16 -15.962 4.923 -3.535 1.00 3.32 H new ATOM 0 HB3 CYS A 16 -17.056 5.469 -2.280 1.00 3.32 H new ATOM 0 HG CYS A 16 -14.583 3.148 -2.039 1.00 62.02 H new ATOM 258 N ALA A 17 -18.122 4.432 -5.516 1.00 24.52 N ATOM 259 CA ALA A 17 -18.860 5.121 -6.566 1.00 53.21 C ATOM 260 C ALA A 17 -20.248 4.517 -6.749 1.00 33.33 C ATOM 261 O ALA A 17 -21.222 5.232 -6.984 1.00 11.40 O ATOM 262 CB ALA A 17 -18.086 5.074 -7.875 1.00 25.53 C ATOM 0 H ALA A 17 -17.271 3.969 -5.834 1.00 24.52 H new ATOM 0 HA ALA A 17 -18.981 6.162 -6.266 1.00 53.21 H new ATOM 0 HB1 ALA A 17 -18.650 5.593 -8.650 1.00 25.53 H new ATOM 0 HB2 ALA A 17 -17.119 5.559 -7.744 1.00 25.53 H new ATOM 0 HB3 ALA A 17 -17.934 4.036 -8.171 1.00 25.53 H new ATOM 268 N PHE A 18 -20.332 3.195 -6.639 1.00 70.15 N ATOM 269 CA PHE A 18 -21.601 2.494 -6.794 1.00 73.13 C ATOM 270 C PHE A 18 -22.493 2.707 -5.575 1.00 1.54 C ATOM 271 O PHE A 18 -23.708 2.857 -5.700 1.00 62.41 O ATOM 272 CB PHE A 18 -21.359 0.998 -7.008 1.00 14.24 C ATOM 273 CG PHE A 18 -22.498 0.299 -7.694 1.00 23.31 C ATOM 274 CD1 PHE A 18 -23.721 0.153 -7.061 1.00 33.54 C ATOM 275 CD2 PHE A 18 -22.344 -0.213 -8.972 1.00 62.13 C ATOM 276 CE1 PHE A 18 -24.771 -0.490 -7.689 1.00 60.34 C ATOM 277 CE2 PHE A 18 -23.390 -0.856 -9.606 1.00 60.43 C ATOM 278 CZ PHE A 18 -24.605 -0.996 -8.964 1.00 24.34 C ATOM 0 H PHE A 18 -19.536 2.588 -6.443 1.00 70.15 H new ATOM 0 HA PHE A 18 -22.108 2.902 -7.669 1.00 73.13 H new ATOM 0 HB2 PHE A 18 -20.453 0.866 -7.599 1.00 14.24 H new ATOM 0 HB3 PHE A 18 -21.182 0.525 -6.042 1.00 14.24 H new ATOM 0 HD1 PHE A 18 -23.856 0.546 -6.064 1.00 33.54 H new ATOM 0 HD2 PHE A 18 -21.396 -0.108 -9.478 1.00 62.13 H new ATOM 0 HE1 PHE A 18 -25.720 -0.597 -7.184 1.00 60.34 H new ATOM 0 HE2 PHE A 18 -23.258 -1.249 -10.603 1.00 60.43 H new ATOM 0 HZ PHE A 18 -25.423 -1.500 -9.457 1.00 24.34 H new ATOM 288 N GLU A 19 -21.879 2.720 -4.395 1.00 53.03 N ATOM 289 CA GLU A 19 -22.618 2.914 -3.153 1.00 24.21 C ATOM 290 C GLU A 19 -22.953 4.388 -2.943 1.00 62.33 C ATOM 291 O GLU A 19 -23.937 4.725 -2.284 1.00 71.53 O ATOM 292 CB GLU A 19 -21.807 2.390 -1.965 1.00 75.23 C ATOM 293 CG GLU A 19 -22.304 2.894 -0.620 1.00 65.34 C ATOM 294 CD GLU A 19 -22.161 1.859 0.479 1.00 4.21 C ATOM 295 OE1 GLU A 19 -21.072 1.256 0.587 1.00 13.24 O ATOM 296 OE2 GLU A 19 -23.136 1.652 1.230 1.00 12.55 O ATOM 0 H GLU A 19 -20.874 2.599 -4.274 1.00 53.03 H new ATOM 0 HA GLU A 19 -23.551 2.354 -3.224 1.00 24.21 H new ATOM 0 HB2 GLU A 19 -21.836 1.300 -1.969 1.00 75.23 H new ATOM 0 HB3 GLU A 19 -20.764 2.682 -2.090 1.00 75.23 H new ATOM 0 HG2 GLU A 19 -21.749 3.791 -0.344 1.00 65.34 H new ATOM 0 HG3 GLU A 19 -23.351 3.182 -0.709 1.00 65.34 H new ATOM 303 N HIS A 20 -22.127 5.263 -3.508 1.00 63.54 N ATOM 304 CA HIS A 20 -22.335 6.701 -3.384 1.00 23.10 C ATOM 305 C HIS A 20 -23.549 7.146 -4.193 1.00 41.23 C ATOM 306 O HIS A 20 -24.288 8.040 -3.781 1.00 42.21 O ATOM 307 CB HIS A 20 -21.091 7.459 -3.849 1.00 12.31 C ATOM 308 CG HIS A 20 -21.176 8.939 -3.631 1.00 24.32 C ATOM 309 ND1 HIS A 20 -21.413 9.837 -4.649 1.00 51.34 N ATOM 310 CD2 HIS A 20 -21.054 9.675 -2.502 1.00 13.52 C ATOM 311 CE1 HIS A 20 -21.432 11.063 -4.157 1.00 35.12 C ATOM 312 NE2 HIS A 20 -21.218 10.992 -2.855 1.00 42.34 N ATOM 0 H HIS A 20 -21.308 5.001 -4.056 1.00 63.54 H new ATOM 0 HA HIS A 20 -22.518 6.928 -2.334 1.00 23.10 H new ATOM 0 HB2 HIS A 20 -20.220 7.071 -3.320 1.00 12.31 H new ATOM 0 HB3 HIS A 20 -20.932 7.265 -4.910 1.00 12.31 H new ATOM 0 HD2 HIS A 20 -20.863 9.297 -1.508 1.00 13.52 H new ATOM 0 HE1 HIS A 20 -21.595 11.969 -4.722 1.00 35.12 H new ATOM 0 HE2 HIS A 20 -21.181 11.786 -2.216 1.00 42.34 H new ATOM 320 N SER A 21 -23.748 6.517 -5.347 1.00 50.23 N ATOM 321 CA SER A 21 -24.870 6.852 -6.217 1.00 21.04 C ATOM 322 C SER A 21 -26.135 6.123 -5.775 1.00 74.15 C ATOM 323 O SER A 21 -27.241 6.653 -5.886 1.00 1.54 O ATOM 324 CB SER A 21 -24.542 6.495 -7.668 1.00 1.52 C ATOM 325 OG SER A 21 -23.321 7.089 -8.075 1.00 72.43 O ATOM 0 H SER A 21 -23.147 5.773 -5.701 1.00 50.23 H new ATOM 0 HA SER A 21 -25.046 7.925 -6.146 1.00 21.04 H new ATOM 0 HB2 SER A 21 -24.476 5.412 -7.774 1.00 1.52 H new ATOM 0 HB3 SER A 21 -25.349 6.831 -8.320 1.00 1.52 H new ATOM 0 HG SER A 21 -22.571 6.545 -7.757 1.00 72.43 H new ATOM 331 N ARG A 22 -25.964 4.903 -5.276 1.00 14.42 N ATOM 332 CA ARG A 22 -27.092 4.100 -4.819 1.00 21.11 C ATOM 333 C ARG A 22 -27.892 4.843 -3.753 1.00 74.22 C ATOM 334 O ARG A 22 -29.123 4.825 -3.763 1.00 34.04 O ATOM 335 CB ARG A 22 -26.600 2.762 -4.263 1.00 12.45 C ATOM 336 CG ARG A 22 -27.614 1.638 -4.395 1.00 72.11 C ATOM 337 CD ARG A 22 -27.141 0.375 -3.692 1.00 43.24 C ATOM 338 NE ARG A 22 -26.993 0.572 -2.253 1.00 11.51 N ATOM 339 CZ ARG A 22 -26.256 -0.213 -1.475 1.00 74.02 C ATOM 340 NH1 ARG A 22 -25.603 -1.243 -1.996 1.00 14.21 N ATOM 341 NH2 ARG A 22 -26.171 0.031 -0.174 1.00 13.33 N ATOM 0 H ARG A 22 -25.056 4.449 -5.178 1.00 14.42 H new ATOM 0 HA ARG A 22 -27.743 3.914 -5.673 1.00 21.11 H new ATOM 0 HB2 ARG A 22 -25.685 2.477 -4.782 1.00 12.45 H new ATOM 0 HB3 ARG A 22 -26.344 2.887 -3.211 1.00 12.45 H new ATOM 0 HG2 ARG A 22 -28.567 1.955 -3.973 1.00 72.11 H new ATOM 0 HG3 ARG A 22 -27.788 1.425 -5.450 1.00 72.11 H new ATOM 0 HD2 ARG A 22 -27.852 -0.430 -3.876 1.00 43.24 H new ATOM 0 HD3 ARG A 22 -26.187 0.061 -4.115 1.00 43.24 H new ATOM 0 HE ARG A 22 -27.483 1.356 -1.821 1.00 11.51 H new ATOM 0 HH11 ARG A 22 -25.666 -1.434 -2.996 1.00 14.21 H new ATOM 0 HH12 ARG A 22 -25.038 -1.844 -1.397 1.00 14.21 H new ATOM 0 HH21 ARG A 22 -26.672 0.822 0.230 1.00 13.33 H new ATOM 0 HH22 ARG A 22 -25.605 -0.573 0.422 1.00 13.33 H new ATOM 355 N ARG A 23 -27.185 5.494 -2.836 1.00 1.30 N ATOM 356 CA ARG A 23 -27.829 6.242 -1.763 1.00 33.32 C ATOM 357 C ARG A 23 -28.758 7.313 -2.328 1.00 31.54 C ATOM 358 O ARG A 23 -29.745 7.690 -1.695 1.00 60.44 O ATOM 359 CB ARG A 23 -26.777 6.888 -0.860 1.00 13.51 C ATOM 360 CG ARG A 23 -27.289 8.103 -0.102 1.00 64.21 C ATOM 361 CD ARG A 23 -26.556 8.285 1.218 1.00 32.41 C ATOM 362 NE ARG A 23 -27.471 8.285 2.356 1.00 14.02 N ATOM 363 CZ ARG A 23 -27.166 8.793 3.545 1.00 43.11 C ATOM 364 NH1 ARG A 23 -25.975 9.339 3.750 1.00 40.02 N ATOM 365 NH2 ARG A 23 -28.052 8.756 4.531 1.00 12.15 N ATOM 0 H ARG A 23 -26.166 5.519 -2.814 1.00 1.30 H new ATOM 0 HA ARG A 23 -28.424 5.544 -1.174 1.00 33.32 H new ATOM 0 HB2 ARG A 23 -26.420 6.147 -0.144 1.00 13.51 H new ATOM 0 HB3 ARG A 23 -25.921 7.183 -1.467 1.00 13.51 H new ATOM 0 HG2 ARG A 23 -27.164 8.995 -0.715 1.00 64.21 H new ATOM 0 HG3 ARG A 23 -28.357 7.993 0.086 1.00 64.21 H new ATOM 0 HD2 ARG A 23 -25.825 7.485 1.340 1.00 32.41 H new ATOM 0 HD3 ARG A 23 -26.002 9.223 1.199 1.00 32.41 H new ATOM 0 HE ARG A 23 -28.395 7.872 2.231 1.00 14.02 H new ATOM 0 HH11 ARG A 23 -25.291 9.370 2.994 1.00 40.02 H new ATOM 0 HH12 ARG A 23 -25.743 9.728 4.664 1.00 40.02 H new ATOM 0 HH21 ARG A 23 -28.969 8.337 4.377 1.00 12.15 H new ATOM 0 HH22 ARG A 23 -27.816 9.146 5.443 1.00 12.15 H new