USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 39:sc= 0.405 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.509 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.105 -24.653 -5.640 1.00 0.00 N ATOM 2 CA GLY A 1 -8.656 -23.504 -6.404 1.00 0.00 C ATOM 3 C GLY A 1 -9.576 -22.309 -6.250 1.00 0.00 C ATOM 4 O GLY A 1 -10.120 -21.805 -7.232 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.443 -25.443 -5.779 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.142 -24.406 -4.631 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.053 -24.935 -5.962 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.651 -23.229 -6.083 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.591 -23.775 -7.458 1.00 0.00 H new ATOM 8 N TYR A 2 -9.749 -21.856 -5.014 1.00 0.00 N ATOM 9 CA TYR A 2 -10.609 -20.712 -4.732 1.00 0.00 C ATOM 10 C TYR A 2 -9.783 -19.440 -4.570 1.00 0.00 C ATOM 11 O TYR A 2 -8.696 -19.465 -3.994 1.00 0.00 O ATOM 12 CB TYR A 2 -11.431 -20.965 -3.467 1.00 0.00 C ATOM 13 CG TYR A 2 -12.572 -21.937 -3.671 1.00 0.00 C ATOM 14 CD1 TYR A 2 -13.517 -21.730 -4.667 1.00 0.00 C ATOM 15 CD2 TYR A 2 -12.701 -23.063 -2.868 1.00 0.00 C ATOM 16 CE1 TYR A 2 -14.561 -22.615 -4.856 1.00 0.00 C ATOM 17 CE2 TYR A 2 -13.741 -23.954 -3.052 1.00 0.00 C ATOM 18 CZ TYR A 2 -14.669 -23.726 -4.046 1.00 0.00 C ATOM 19 OH TYR A 2 -15.706 -24.610 -4.231 1.00 0.00 O ATOM 0 H TYR A 2 -9.305 -22.263 -4.191 1.00 0.00 H new ATOM 0 HA TYR A 2 -11.286 -20.580 -5.576 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -10.773 -21.348 -2.687 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -11.832 -20.017 -3.109 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -13.435 -20.862 -5.305 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.977 -23.245 -2.088 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -15.289 -22.438 -5.634 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -13.827 -24.825 -2.420 1.00 0.00 H new ATOM 0 HH TYR A 2 -15.635 -25.338 -3.579 1.00 0.00 H new ATOM 29 N ILE A 3 -10.305 -18.331 -5.084 1.00 0.00 N ATOM 30 CA ILE A 3 -9.621 -17.055 -5.002 1.00 0.00 C ATOM 31 C ILE A 3 -10.166 -16.201 -3.859 1.00 0.00 C ATOM 32 O ILE A 3 -11.199 -15.547 -4.004 1.00 0.00 O ATOM 33 CB ILE A 3 -9.738 -16.259 -6.318 1.00 0.00 C ATOM 34 CG1 ILE A 3 -9.523 -17.182 -7.524 1.00 0.00 C ATOM 35 CG2 ILE A 3 -8.735 -15.113 -6.324 1.00 0.00 C ATOM 36 CD1 ILE A 3 -9.257 -16.447 -8.822 1.00 0.00 C ATOM 0 H ILE A 3 -11.205 -18.295 -5.563 1.00 0.00 H new ATOM 0 HA ILE A 3 -8.571 -17.282 -4.815 1.00 0.00 H new ATOM 0 HB ILE A 3 -10.742 -15.840 -6.390 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -8.684 -17.846 -7.316 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.404 -17.811 -7.649 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -8.824 -14.556 -7.257 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -8.937 -14.448 -5.484 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.725 -15.513 -6.236 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -9.116 -17.169 -9.626 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.105 -15.804 -9.056 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -8.358 -15.839 -8.718 1.00 0.00 H new ATOM 48 N PRO A 4 -9.477 -16.187 -2.703 1.00 0.00 N ATOM 49 CA PRO A 4 -9.905 -15.401 -1.543 1.00 0.00 C ATOM 50 C PRO A 4 -9.642 -13.910 -1.729 1.00 0.00 C ATOM 51 O PRO A 4 -8.519 -13.500 -2.025 1.00 0.00 O ATOM 52 CB PRO A 4 -9.045 -15.956 -0.409 1.00 0.00 C ATOM 53 CG PRO A 4 -7.803 -16.430 -1.082 1.00 0.00 C ATOM 54 CD PRO A 4 -8.231 -16.932 -2.436 1.00 0.00 C ATOM 0 HA PRO A 4 -10.977 -15.482 -1.364 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.826 -15.190 0.335 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.550 -16.770 0.111 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.078 -15.622 -1.177 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.325 -17.222 -0.506 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.474 -16.733 -3.195 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.401 -18.009 -2.429 1.00 0.00 H new ATOM 62 N GLU A 5 -10.683 -13.104 -1.558 1.00 0.00 N ATOM 63 CA GLU A 5 -10.569 -11.667 -1.712 1.00 0.00 C ATOM 64 C GLU A 5 -9.804 -11.054 -0.544 1.00 0.00 C ATOM 65 O GLU A 5 -10.301 -11.011 0.581 1.00 0.00 O ATOM 66 CB GLU A 5 -11.955 -11.029 -1.819 1.00 0.00 C ATOM 67 CG GLU A 5 -12.674 -11.348 -3.119 1.00 0.00 C ATOM 68 CD GLU A 5 -14.153 -11.611 -2.917 1.00 0.00 C ATOM 69 OE1 GLU A 5 -14.511 -12.235 -1.896 1.00 0.00 O ATOM 70 OE2 GLU A 5 -14.953 -11.194 -3.780 1.00 0.00 O ATOM 0 H GLU A 5 -11.618 -13.428 -1.311 1.00 0.00 H new ATOM 0 HA GLU A 5 -10.016 -11.470 -2.630 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -12.567 -11.367 -0.983 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -11.856 -9.948 -1.724 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -12.548 -10.517 -3.813 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.213 -12.221 -3.580 1.00 0.00 H new ATOM 77 N ALA A 6 -8.593 -10.581 -0.818 1.00 0.00 N ATOM 78 CA ALA A 6 -7.763 -9.972 0.213 1.00 0.00 C ATOM 79 C ALA A 6 -8.353 -8.639 0.672 1.00 0.00 C ATOM 80 O ALA A 6 -8.522 -7.720 -0.129 1.00 0.00 O ATOM 81 CB ALA A 6 -6.345 -9.775 -0.299 1.00 0.00 C ATOM 0 H ALA A 6 -8.166 -10.608 -1.744 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.736 -10.645 1.070 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.736 -9.319 0.482 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.920 -10.740 -0.573 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.361 -9.124 -1.173 1.00 0.00 H new ATOM 87 N PRO A 7 -8.674 -8.513 1.973 1.00 0.00 N ATOM 88 CA PRO A 7 -9.245 -7.281 2.524 1.00 0.00 C ATOM 89 C PRO A 7 -8.380 -6.062 2.222 1.00 0.00 C ATOM 90 O PRO A 7 -7.152 -6.135 2.271 1.00 0.00 O ATOM 91 CB PRO A 7 -9.284 -7.543 4.032 1.00 0.00 C ATOM 92 CG PRO A 7 -9.302 -9.026 4.163 1.00 0.00 C ATOM 93 CD PRO A 7 -8.506 -9.555 3.003 1.00 0.00 C ATOM 0 HA PRO A 7 -10.221 -7.058 2.093 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.415 -7.113 4.530 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.167 -7.095 4.488 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.865 -9.339 5.111 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.323 -9.407 4.142 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.457 -9.696 3.265 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.882 -10.520 2.664 1.00 0.00 H new ATOM 101 N ARG A 8 -9.026 -4.941 1.919 1.00 0.00 N ATOM 102 CA ARG A 8 -8.324 -3.717 1.623 1.00 0.00 C ATOM 103 C ARG A 8 -8.738 -2.630 2.575 1.00 0.00 C ATOM 104 O ARG A 8 -9.838 -2.642 3.128 1.00 0.00 O ATOM 105 CB ARG A 8 -8.583 -3.266 0.200 1.00 0.00 C ATOM 106 CG ARG A 8 -7.591 -2.237 -0.320 1.00 0.00 C ATOM 107 CD ARG A 8 -8.291 -0.969 -0.782 1.00 0.00 C ATOM 108 NE ARG A 8 -7.401 -0.101 -1.551 1.00 0.00 N ATOM 109 CZ ARG A 8 -7.824 0.824 -2.410 1.00 0.00 C ATOM 110 NH1 ARG A 8 -9.123 1.009 -2.613 1.00 0.00 N ATOM 111 NH2 ARG A 8 -6.946 1.569 -3.069 1.00 0.00 N ATOM 0 H ARG A 8 -10.042 -4.864 1.874 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.258 -3.913 1.738 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.562 -4.137 -0.455 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.588 -2.847 0.141 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.874 -1.993 0.464 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.024 -2.663 -1.148 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.155 -1.233 -1.392 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.667 -0.426 0.085 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.395 -0.211 -1.422 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.804 0.441 -2.109 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.440 1.720 -3.273 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.946 1.433 -2.918 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.271 2.278 -3.727 1.00 0.00 H new ATOM 125 N ASP A 9 -7.845 -1.698 2.753 1.00 0.00 N ATOM 126 CA ASP A 9 -8.081 -0.586 3.630 1.00 0.00 C ATOM 127 C ASP A 9 -7.396 0.688 3.151 1.00 0.00 C ATOM 128 O ASP A 9 -7.259 1.649 3.908 1.00 0.00 O ATOM 129 CB ASP A 9 -7.661 -0.963 5.040 1.00 0.00 C ATOM 130 CG ASP A 9 -8.344 -0.121 6.098 1.00 0.00 C ATOM 131 OD1 ASP A 9 -9.534 0.215 5.915 1.00 0.00 O ATOM 132 OD2 ASP A 9 -7.690 0.205 7.111 1.00 0.00 O ATOM 0 H ASP A 9 -6.934 -1.687 2.295 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.148 -0.362 3.626 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.890 -2.014 5.214 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.581 -0.852 5.135 1.00 0.00 H new ATOM 137 N GLY A 10 -6.957 0.692 1.897 1.00 0.00 N ATOM 138 CA GLY A 10 -6.279 1.856 1.354 1.00 0.00 C ATOM 139 C GLY A 10 -4.940 2.106 2.004 1.00 0.00 C ATOM 140 O GLY A 10 -4.318 3.151 1.809 1.00 0.00 O ATOM 0 H GLY A 10 -7.058 -0.088 1.247 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.138 1.722 0.281 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.912 2.734 1.485 1.00 0.00 H new ATOM 144 N GLN A 11 -4.513 1.138 2.779 1.00 0.00 N ATOM 145 CA GLN A 11 -3.244 1.207 3.495 1.00 0.00 C ATOM 146 C GLN A 11 -2.068 0.845 2.592 1.00 0.00 C ATOM 147 O GLN A 11 -2.116 -0.147 1.864 1.00 0.00 O ATOM 148 CB GLN A 11 -3.268 0.261 4.698 1.00 0.00 C ATOM 149 CG GLN A 11 -4.508 0.400 5.561 1.00 0.00 C ATOM 150 CD GLN A 11 -4.247 1.161 6.846 1.00 0.00 C ATOM 151 OE1 GLN A 11 -4.084 2.381 6.836 1.00 0.00 O ATOM 152 NE2 GLN A 11 -4.206 0.441 7.961 1.00 0.00 N ATOM 0 H GLN A 11 -5.031 0.274 2.937 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.113 2.235 3.833 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.198 -0.767 4.342 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.387 0.446 5.312 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.285 0.911 4.993 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.890 -0.592 5.803 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.347 -0.568 7.922 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.034 0.897 8.857 1.00 0.00 H new ATOM 161 N ALA A 12 -1.004 1.643 2.657 1.00 0.00 N ATOM 162 CA ALA A 12 0.192 1.384 1.853 1.00 0.00 C ATOM 163 C ALA A 12 1.401 1.226 2.764 1.00 0.00 C ATOM 164 O ALA A 12 1.812 2.158 3.448 1.00 0.00 O ATOM 165 CB ALA A 12 0.422 2.470 0.805 1.00 0.00 C ATOM 0 H ALA A 12 -0.944 2.469 3.253 1.00 0.00 H new ATOM 0 HA ALA A 12 0.040 0.454 1.306 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.319 2.238 0.231 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.436 2.516 0.134 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.547 3.433 1.300 1.00 0.00 H new ATOM 171 N TYR A 13 1.941 0.018 2.778 1.00 0.00 N ATOM 172 CA TYR A 13 3.069 -0.317 3.619 1.00 0.00 C ATOM 173 C TYR A 13 4.394 0.183 3.082 1.00 0.00 C ATOM 174 O TYR A 13 4.748 -0.046 1.925 1.00 0.00 O ATOM 175 CB TYR A 13 3.174 -1.837 3.770 1.00 0.00 C ATOM 176 CG TYR A 13 1.846 -2.557 3.706 1.00 0.00 C ATOM 177 CD1 TYR A 13 0.908 -2.400 4.708 1.00 0.00 C ATOM 178 CD2 TYR A 13 1.526 -3.367 2.625 1.00 0.00 C ATOM 179 CE1 TYR A 13 -0.322 -3.034 4.644 1.00 0.00 C ATOM 180 CE2 TYR A 13 0.304 -4.008 2.551 1.00 0.00 C ATOM 181 CZ TYR A 13 -0.617 -3.837 3.563 1.00 0.00 C ATOM 182 OH TYR A 13 -1.837 -4.470 3.492 1.00 0.00 O ATOM 0 H TYR A 13 1.606 -0.756 2.204 1.00 0.00 H new ATOM 0 HA TYR A 13 2.883 0.174 4.574 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.824 -2.225 2.986 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.653 -2.065 4.722 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.138 -1.772 5.556 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.244 -3.498 1.829 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.045 -2.900 5.435 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.072 -4.639 1.706 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.885 -4.996 2.667 1.00 0.00 H new ATOM 192 N VAL A 14 5.165 0.762 3.984 1.00 0.00 N ATOM 193 CA VAL A 14 6.505 1.186 3.695 1.00 0.00 C ATOM 194 C VAL A 14 7.367 0.465 4.690 1.00 0.00 C ATOM 195 O VAL A 14 6.885 0.051 5.744 1.00 0.00 O ATOM 196 CB VAL A 14 6.774 2.685 3.863 1.00 0.00 C ATOM 197 CG1 VAL A 14 7.650 3.197 2.729 1.00 0.00 C ATOM 198 CG2 VAL A 14 5.493 3.508 3.965 1.00 0.00 C ATOM 0 H VAL A 14 4.868 0.949 4.942 1.00 0.00 H new ATOM 0 HA VAL A 14 6.703 0.968 2.646 1.00 0.00 H new ATOM 0 HB VAL A 14 7.301 2.808 4.809 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.832 4.263 2.863 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.600 2.663 2.734 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.146 3.032 1.777 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.746 4.562 4.083 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.902 3.376 3.059 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.914 3.175 4.827 1.00 0.00 H new ATOM 208 N ARG A 15 8.620 0.311 4.382 1.00 0.00 N ATOM 209 CA ARG A 15 9.495 -0.369 5.291 1.00 0.00 C ATOM 210 C ARG A 15 10.310 0.617 6.090 1.00 0.00 C ATOM 211 O ARG A 15 11.351 1.106 5.653 1.00 0.00 O ATOM 212 CB ARG A 15 10.379 -1.340 4.558 1.00 0.00 C ATOM 213 CG ARG A 15 10.206 -2.747 5.069 1.00 0.00 C ATOM 214 CD ARG A 15 11.418 -3.614 4.766 1.00 0.00 C ATOM 215 NE ARG A 15 11.545 -4.726 5.705 1.00 0.00 N ATOM 216 CZ ARG A 15 12.666 -5.424 5.878 1.00 0.00 C ATOM 217 NH1 ARG A 15 13.756 -5.127 5.183 1.00 0.00 N ATOM 218 NH2 ARG A 15 12.697 -6.421 6.752 1.00 0.00 N ATOM 0 H ARG A 15 9.056 0.641 3.521 1.00 0.00 H new ATOM 0 HA ARG A 15 8.883 -0.939 5.990 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.149 -1.309 3.493 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.421 -1.038 4.668 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.036 -2.724 6.145 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.320 -3.191 4.616 1.00 0.00 H new ATOM 0 HD2 ARG A 15 11.340 -4.004 3.751 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.320 -3.003 4.804 1.00 0.00 H new ATOM 0 HE ARG A 15 10.728 -4.982 6.260 1.00 0.00 H new ATOM 0 HH11 ARG A 15 13.739 -4.360 4.511 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.611 -5.666 5.321 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.863 -6.653 7.291 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.555 -6.956 6.885 1.00 0.00 H new ATOM 232 N LYS A 16 9.807 0.891 7.270 1.00 0.00 N ATOM 233 CA LYS A 16 10.451 1.819 8.188 1.00 0.00 C ATOM 234 C LYS A 16 11.025 1.108 9.394 1.00 0.00 C ATOM 235 O LYS A 16 10.399 0.222 9.978 1.00 0.00 O ATOM 236 CB LYS A 16 9.495 2.914 8.634 1.00 0.00 C ATOM 237 CG LYS A 16 8.671 3.475 7.498 1.00 0.00 C ATOM 238 CD LYS A 16 9.554 4.096 6.432 1.00 0.00 C ATOM 239 CE LYS A 16 10.037 5.478 6.843 1.00 0.00 C ATOM 240 NZ LYS A 16 9.075 6.543 6.447 1.00 0.00 N ATOM 0 H LYS A 16 8.943 0.482 7.626 1.00 0.00 H new ATOM 0 HA LYS A 16 11.274 2.280 7.641 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.827 2.517 9.399 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.065 3.721 9.096 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.068 2.682 7.057 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.980 4.225 7.883 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.412 3.450 6.247 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.001 4.167 5.496 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.184 5.505 7.923 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.006 5.675 6.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.441 7.470 6.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.954 6.535 5.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.157 6.370 6.905 1.00 0.00 H new ATOM 254 N ASP A 17 12.227 1.507 9.751 1.00 0.00 N ATOM 255 CA ASP A 17 12.927 0.926 10.885 1.00 0.00 C ATOM 256 C ASP A 17 12.997 -0.588 10.740 1.00 0.00 C ATOM 257 O ASP A 17 13.042 -1.325 11.725 1.00 0.00 O ATOM 258 CB ASP A 17 12.211 1.302 12.175 1.00 0.00 C ATOM 259 CG ASP A 17 12.911 0.775 13.413 1.00 0.00 C ATOM 260 OD1 ASP A 17 13.964 1.335 13.782 1.00 0.00 O ATOM 261 OD2 ASP A 17 12.405 -0.198 14.012 1.00 0.00 O ATOM 0 H ASP A 17 12.748 2.239 9.268 1.00 0.00 H new ATOM 0 HA ASP A 17 13.944 1.317 10.916 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.136 2.387 12.240 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.193 0.914 12.146 1.00 0.00 H new ATOM 266 N GLY A 18 12.999 -1.038 9.493 1.00 0.00 N ATOM 267 CA GLY A 18 13.056 -2.457 9.213 1.00 0.00 C ATOM 268 C GLY A 18 11.697 -3.133 9.296 1.00 0.00 C ATOM 269 O GLY A 18 11.590 -4.341 9.084 1.00 0.00 O ATOM 0 H GLY A 18 12.962 -0.441 8.667 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.471 -2.609 8.217 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.737 -2.934 9.918 1.00 0.00 H new ATOM 273 N GLU A 19 10.653 -2.362 9.606 1.00 0.00 N ATOM 274 CA GLU A 19 9.324 -2.893 9.712 1.00 0.00 C ATOM 275 C GLU A 19 8.397 -2.226 8.723 1.00 0.00 C ATOM 276 O GLU A 19 8.666 -1.135 8.228 1.00 0.00 O ATOM 277 CB GLU A 19 8.793 -2.702 11.125 1.00 0.00 C ATOM 278 CG GLU A 19 9.673 -3.357 12.156 1.00 0.00 C ATOM 279 CD GLU A 19 8.971 -3.571 13.483 1.00 0.00 C ATOM 280 OE1 GLU A 19 8.782 -2.581 14.222 1.00 0.00 O ATOM 281 OE2 GLU A 19 8.612 -4.729 13.786 1.00 0.00 O ATOM 0 H GLU A 19 10.721 -1.360 9.787 1.00 0.00 H new ATOM 0 HA GLU A 19 9.366 -3.958 9.484 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.714 -1.636 11.341 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.787 -3.116 11.192 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.018 -4.318 11.774 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.558 -2.741 12.314 1.00 0.00 H new ATOM 288 N TRP A 20 7.306 -2.897 8.448 1.00 0.00 N ATOM 289 CA TRP A 20 6.319 -2.394 7.523 1.00 0.00 C ATOM 290 C TRP A 20 5.364 -1.435 8.231 1.00 0.00 C ATOM 291 O TRP A 20 4.803 -1.769 9.275 1.00 0.00 O ATOM 292 CB TRP A 20 5.497 -3.548 6.941 1.00 0.00 C ATOM 293 CG TRP A 20 6.261 -4.411 5.992 1.00 0.00 C ATOM 294 CD1 TRP A 20 6.583 -5.730 6.140 1.00 0.00 C ATOM 295 CD2 TRP A 20 6.795 -4.004 4.744 1.00 0.00 C ATOM 296 NE1 TRP A 20 7.293 -6.163 5.044 1.00 0.00 N ATOM 297 CE2 TRP A 20 7.435 -5.117 4.171 1.00 0.00 C ATOM 298 CE3 TRP A 20 6.790 -2.800 4.058 1.00 0.00 C ATOM 299 CZ2 TRP A 20 8.067 -5.051 2.933 1.00 0.00 C ATOM 300 CZ3 TRP A 20 7.411 -2.731 2.837 1.00 0.00 C ATOM 301 CH2 TRP A 20 8.044 -3.848 2.278 1.00 0.00 C ATOM 0 H TRP A 20 7.077 -3.803 8.856 1.00 0.00 H new ATOM 0 HA TRP A 20 6.846 -1.872 6.725 1.00 0.00 H new ATOM 0 HB2 TRP A 20 5.123 -4.165 7.759 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.627 -3.139 6.427 1.00 0.00 H new ATOM 0 HD1 TRP A 20 6.320 -6.342 6.990 1.00 0.00 H new ATOM 0 HE1 TRP A 20 7.654 -7.107 4.905 1.00 0.00 H new ATOM 0 HE3 TRP A 20 6.305 -1.931 4.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 8.556 -5.914 2.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 7.412 -1.796 2.296 1.00 0.00 H new ATOM 0 HH2 TRP A 20 8.522 -3.760 1.314 1.00 0.00 H new ATOM 312 N VAL A 21 5.132 -0.278 7.634 1.00 0.00 N ATOM 313 CA VAL A 21 4.188 0.680 8.183 1.00 0.00 C ATOM 314 C VAL A 21 3.263 1.117 7.070 1.00 0.00 C ATOM 315 O VAL A 21 3.709 1.445 5.973 1.00 0.00 O ATOM 316 CB VAL A 21 4.823 1.925 8.837 1.00 0.00 C ATOM 317 CG1 VAL A 21 4.387 2.037 10.290 1.00 0.00 C ATOM 318 CG2 VAL A 21 6.342 1.926 8.736 1.00 0.00 C ATOM 0 H VAL A 21 5.584 0.020 6.770 1.00 0.00 H new ATOM 0 HA VAL A 21 3.662 0.170 8.990 1.00 0.00 H new ATOM 0 HB VAL A 21 4.467 2.795 8.285 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.842 2.920 10.739 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.302 2.124 10.338 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.704 1.148 10.835 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.738 2.823 9.212 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.741 1.044 9.237 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.637 1.911 7.687 1.00 0.00 H new ATOM 328 N LEU A 22 1.977 1.082 7.341 1.00 0.00 N ATOM 329 CA LEU A 22 0.995 1.425 6.345 1.00 0.00 C ATOM 330 C LEU A 22 0.629 2.887 6.383 1.00 0.00 C ATOM 331 O LEU A 22 0.303 3.460 7.422 1.00 0.00 O ATOM 332 CB LEU A 22 -0.251 0.548 6.436 1.00 0.00 C ATOM 333 CG LEU A 22 -0.337 -0.359 7.652 1.00 0.00 C ATOM 334 CD1 LEU A 22 0.932 -1.187 7.767 1.00 0.00 C ATOM 335 CD2 LEU A 22 -0.566 0.486 8.890 1.00 0.00 C ATOM 0 H LEU A 22 1.589 0.818 8.247 1.00 0.00 H new ATOM 0 HA LEU A 22 1.464 1.230 5.380 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.128 1.195 6.427 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.302 -0.071 5.541 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.175 -1.048 7.548 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.865 -1.836 8.640 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.051 -1.796 6.871 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.791 -0.524 7.872 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.628 -0.161 9.765 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.262 1.184 9.013 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.497 1.043 8.783 1.00 0.00 H new ATOM 347 N LEU A 23 0.697 3.456 5.213 1.00 0.00 N ATOM 348 CA LEU A 23 0.390 4.862 4.992 1.00 0.00 C ATOM 349 C LEU A 23 -1.119 5.101 4.974 1.00 0.00 C ATOM 350 O LEU A 23 -1.905 4.184 5.216 1.00 0.00 O ATOM 351 CB LEU A 23 1.000 5.322 3.669 1.00 0.00 C ATOM 352 CG LEU A 23 2.530 5.307 3.623 1.00 0.00 C ATOM 353 CD1 LEU A 23 3.020 5.311 2.183 1.00 0.00 C ATOM 354 CD2 LEU A 23 3.097 6.496 4.384 1.00 0.00 C ATOM 0 H LEU A 23 0.970 2.958 4.366 1.00 0.00 H new ATOM 0 HA LEU A 23 0.817 5.437 5.814 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.621 4.684 2.870 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.655 6.335 3.460 1.00 0.00 H new ATOM 0 HG LEU A 23 2.881 4.393 4.102 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.110 5.300 2.169 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.642 4.428 1.668 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.660 6.208 1.679 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.186 6.470 4.341 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.738 7.421 3.933 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.774 6.450 5.424 1.00 0.00 H new ATOM 366 N SER A 24 -1.514 6.338 4.685 1.00 0.00 N ATOM 367 CA SER A 24 -2.921 6.704 4.636 1.00 0.00 C ATOM 368 C SER A 24 -3.116 7.981 3.821 1.00 0.00 C ATOM 369 O SER A 24 -3.683 8.961 4.306 1.00 0.00 O ATOM 370 CB SER A 24 -3.440 6.906 6.054 1.00 0.00 C ATOM 371 OG SER A 24 -4.019 5.716 6.564 1.00 0.00 O ATOM 0 H SER A 24 -0.874 7.105 4.481 1.00 0.00 H new ATOM 0 HA SER A 24 -3.479 5.902 4.154 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.622 7.222 6.702 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.180 7.706 6.062 1.00 0.00 H new ATOM 0 HG SER A 24 -3.488 4.944 6.277 1.00 0.00 H new ATOM 377 N THR A 25 -2.636 7.967 2.580 1.00 0.00 N ATOM 378 CA THR A 25 -2.754 9.130 1.704 1.00 0.00 C ATOM 379 C THR A 25 -4.142 9.193 1.051 1.00 0.00 C ATOM 380 O THR A 25 -5.110 9.600 1.694 1.00 0.00 O ATOM 381 CB THR A 25 -1.640 9.125 0.644 1.00 0.00 C ATOM 382 OG1 THR A 25 -1.982 9.956 -0.450 1.00 0.00 O ATOM 383 CG2 THR A 25 -1.325 7.748 0.094 1.00 0.00 C ATOM 0 H THR A 25 -2.164 7.167 2.159 1.00 0.00 H new ATOM 0 HA THR A 25 -2.637 10.027 2.313 1.00 0.00 H new ATOM 0 HB THR A 25 -0.757 9.496 1.164 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.259 9.940 -1.112 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.530 7.826 -0.648 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.001 7.097 0.906 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.217 7.330 -0.373 1.00 0.00 H new ATOM 391 N PHE A 26 -4.244 8.798 -0.219 1.00 0.00 N ATOM 392 CA PHE A 26 -5.520 8.827 -0.925 1.00 0.00 C ATOM 393 C PHE A 26 -6.298 7.532 -0.699 1.00 0.00 C ATOM 394 O PHE A 26 -5.984 6.762 0.209 1.00 0.00 O ATOM 395 CB PHE A 26 -5.290 9.059 -2.421 1.00 0.00 C ATOM 396 CG PHE A 26 -4.485 7.978 -3.085 1.00 0.00 C ATOM 397 CD1 PHE A 26 -5.104 6.849 -3.597 1.00 0.00 C ATOM 398 CD2 PHE A 26 -3.109 8.093 -3.199 1.00 0.00 C ATOM 399 CE1 PHE A 26 -4.366 5.855 -4.210 1.00 0.00 C ATOM 400 CE2 PHE A 26 -2.365 7.103 -3.811 1.00 0.00 C ATOM 401 CZ PHE A 26 -2.995 5.982 -4.318 1.00 0.00 C ATOM 0 H PHE A 26 -3.460 8.456 -0.775 1.00 0.00 H new ATOM 0 HA PHE A 26 -6.113 9.651 -0.528 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.256 9.138 -2.920 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.782 10.014 -2.557 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.176 6.745 -3.516 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.612 8.967 -2.805 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.861 4.980 -4.604 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.293 7.205 -3.893 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.416 5.207 -4.798 1.00 0.00 H new ATOM 411 N LEU A 27 -7.314 7.299 -1.524 1.00 0.00 N ATOM 412 CA LEU A 27 -8.134 6.098 -1.406 1.00 0.00 C ATOM 413 C LEU A 27 -7.451 4.906 -2.072 1.00 0.00 C ATOM 414 O LEU A 27 -6.203 4.859 -2.059 1.00 0.00 O ATOM 415 CB LEU A 27 -9.512 6.327 -2.035 1.00 0.00 C ATOM 416 CG LEU A 27 -10.322 7.484 -1.441 1.00 0.00 C ATOM 417 CD1 LEU A 27 -10.299 7.441 0.079 1.00 0.00 C ATOM 418 CD2 LEU A 27 -9.812 8.821 -1.956 1.00 0.00 C ATOM 419 OXT LEU A 27 -8.169 4.030 -2.597 1.00 0.00 O ATOM 0 H LEU A 27 -7.589 7.925 -2.281 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.260 5.879 -0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -9.380 6.508 -3.102 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.094 5.411 -1.937 1.00 0.00 H new ATOM 0 HG LEU A 27 -11.357 7.371 -1.763 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.881 8.273 0.475 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.729 6.500 0.423 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.270 7.519 0.430 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.402 9.628 -1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.766 8.944 -1.675 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.902 8.851 -3.042 1.00 0.00 H new TER 430 LEU A 27