USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 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= -0.239 X(o=-0.24,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -151:sc= -0.0245 (180deg=-1.02) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.144 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.236 -19.481 -5.910 1.00 0.00 N ATOM 2 CA GLY A 1 -0.317 -20.032 -4.932 1.00 0.00 C ATOM 3 C GLY A 1 -0.274 -19.216 -3.655 1.00 0.00 C ATOM 4 O GLY A 1 -0.784 -19.644 -2.619 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.230 -20.074 -6.765 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.196 -19.459 -5.511 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.942 -18.514 -6.157 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.612 -21.055 -4.697 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.683 -20.079 -5.363 1.00 0.00 H new ATOM 8 N TYR A 2 0.335 -18.038 -3.729 1.00 0.00 N ATOM 9 CA TYR A 2 0.441 -17.158 -2.570 1.00 0.00 C ATOM 10 C TYR A 2 -0.879 -16.439 -2.313 1.00 0.00 C ATOM 11 O TYR A 2 -1.600 -16.094 -3.250 1.00 0.00 O ATOM 12 CB TYR A 2 1.559 -16.134 -2.781 1.00 0.00 C ATOM 13 CG TYR A 2 2.948 -16.726 -2.701 1.00 0.00 C ATOM 14 CD1 TYR A 2 3.388 -17.365 -1.547 1.00 0.00 C ATOM 15 CD2 TYR A 2 3.821 -16.645 -3.779 1.00 0.00 C ATOM 16 CE1 TYR A 2 4.657 -17.905 -1.471 1.00 0.00 C ATOM 17 CE2 TYR A 2 5.092 -17.184 -3.710 1.00 0.00 C ATOM 18 CZ TYR A 2 5.505 -17.812 -2.555 1.00 0.00 C ATOM 19 OH TYR A 2 6.770 -18.350 -2.483 1.00 0.00 O ATOM 0 H TYR A 2 0.763 -17.670 -4.579 1.00 0.00 H new ATOM 0 HA TYR A 2 0.678 -17.770 -1.700 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.430 -15.664 -3.756 1.00 0.00 H new ATOM 0 HB3 TYR A 2 1.465 -15.347 -2.032 1.00 0.00 H new ATOM 0 HD1 TYR A 2 2.727 -17.440 -0.696 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.501 -16.153 -4.686 1.00 0.00 H new ATOM 0 HE1 TYR A 2 4.984 -18.398 -0.567 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.758 -17.113 -4.557 1.00 0.00 H new ATOM 0 HH TYR A 2 7.238 -18.200 -3.331 1.00 0.00 H new ATOM 29 N ILE A 3 -1.194 -16.226 -1.040 1.00 0.00 N ATOM 30 CA ILE A 3 -2.421 -15.563 -0.654 1.00 0.00 C ATOM 31 C ILE A 3 -2.313 -14.049 -0.834 1.00 0.00 C ATOM 32 O ILE A 3 -1.574 -13.385 -0.108 1.00 0.00 O ATOM 33 CB ILE A 3 -2.764 -15.867 0.815 1.00 0.00 C ATOM 34 CG1 ILE A 3 -2.203 -17.235 1.226 1.00 0.00 C ATOM 35 CG2 ILE A 3 -4.269 -15.819 1.028 1.00 0.00 C ATOM 36 CD1 ILE A 3 -0.776 -17.193 1.728 1.00 0.00 C ATOM 0 H ILE A 3 -0.606 -16.508 -0.256 1.00 0.00 H new ATOM 0 HA ILE A 3 -3.211 -15.943 -1.301 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.303 -15.105 1.444 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.838 -17.657 2.005 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.256 -17.909 0.371 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.496 -16.036 2.072 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.641 -14.826 0.775 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.751 -16.560 0.390 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.455 -18.199 1.998 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.126 -16.803 0.945 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.717 -16.547 2.604 1.00 0.00 H new ATOM 48 N PRO A 4 -3.051 -13.479 -1.805 1.00 0.00 N ATOM 49 CA PRO A 4 -3.027 -12.039 -2.067 1.00 0.00 C ATOM 50 C PRO A 4 -3.801 -11.246 -1.021 1.00 0.00 C ATOM 51 O PRO A 4 -4.825 -11.705 -0.513 1.00 0.00 O ATOM 52 CB PRO A 4 -3.705 -11.922 -3.432 1.00 0.00 C ATOM 53 CG PRO A 4 -4.637 -13.081 -3.484 1.00 0.00 C ATOM 54 CD PRO A 4 -3.964 -14.191 -2.723 1.00 0.00 C ATOM 0 HA PRO A 4 -2.015 -11.635 -2.038 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.240 -10.977 -3.530 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.977 -11.961 -4.242 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.598 -12.829 -3.037 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.833 -13.378 -4.514 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.686 -14.799 -2.178 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.421 -14.861 -3.389 1.00 0.00 H new ATOM 62 N GLU A 5 -3.307 -10.056 -0.702 1.00 0.00 N ATOM 63 CA GLU A 5 -3.947 -9.207 0.283 1.00 0.00 C ATOM 64 C GLU A 5 -5.241 -8.617 -0.269 1.00 0.00 C ATOM 65 O GLU A 5 -5.251 -7.518 -0.823 1.00 0.00 O ATOM 66 CB GLU A 5 -3.003 -8.087 0.725 1.00 0.00 C ATOM 67 CG GLU A 5 -2.427 -7.279 -0.428 1.00 0.00 C ATOM 68 CD GLU A 5 -1.047 -7.754 -0.838 1.00 0.00 C ATOM 69 OE1 GLU A 5 -0.911 -8.941 -1.203 1.00 0.00 O ATOM 70 OE2 GLU A 5 -0.102 -6.938 -0.797 1.00 0.00 O ATOM 0 H GLU A 5 -2.463 -9.660 -1.115 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.189 -9.821 1.150 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.540 -7.415 1.395 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.183 -8.520 1.298 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.099 -7.343 -1.284 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.376 -6.229 -0.141 1.00 0.00 H new ATOM 77 N ALA A 6 -6.330 -9.360 -0.110 1.00 0.00 N ATOM 78 CA ALA A 6 -7.635 -8.922 -0.590 1.00 0.00 C ATOM 79 C ALA A 6 -8.145 -7.705 0.186 1.00 0.00 C ATOM 80 O ALA A 6 -8.619 -6.743 -0.416 1.00 0.00 O ATOM 81 CB ALA A 6 -8.639 -10.064 -0.520 1.00 0.00 C ATOM 0 H ALA A 6 -6.335 -10.271 0.349 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.520 -8.620 -1.631 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.608 -9.720 -0.882 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.293 -10.891 -1.140 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.736 -10.400 0.512 1.00 0.00 H new ATOM 87 N PRO A 7 -8.060 -7.718 1.533 1.00 0.00 N ATOM 88 CA PRO A 7 -8.527 -6.591 2.347 1.00 0.00 C ATOM 89 C PRO A 7 -7.677 -5.344 2.136 1.00 0.00 C ATOM 90 O PRO A 7 -6.453 -5.389 2.243 1.00 0.00 O ATOM 91 CB PRO A 7 -8.387 -7.098 3.785 1.00 0.00 C ATOM 92 CG PRO A 7 -7.353 -8.166 3.715 1.00 0.00 C ATOM 93 CD PRO A 7 -7.511 -8.808 2.366 1.00 0.00 C ATOM 0 HA PRO A 7 -9.544 -6.295 2.089 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.083 -6.297 4.459 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.333 -7.488 4.160 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.353 -7.749 3.834 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.491 -8.896 4.513 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.559 -9.170 1.979 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.185 -9.664 2.404 1.00 0.00 H new ATOM 101 N ARG A 8 -8.336 -4.228 1.839 1.00 0.00 N ATOM 102 CA ARG A 8 -7.659 -2.979 1.621 1.00 0.00 C ATOM 103 C ARG A 8 -8.208 -1.924 2.538 1.00 0.00 C ATOM 104 O ARG A 8 -9.342 -2.004 3.010 1.00 0.00 O ATOM 105 CB ARG A 8 -7.802 -2.530 0.180 1.00 0.00 C ATOM 106 CG ARG A 8 -6.772 -1.499 -0.257 1.00 0.00 C ATOM 107 CD ARG A 8 -7.397 -0.395 -1.094 1.00 0.00 C ATOM 108 NE ARG A 8 -6.444 0.169 -2.049 1.00 0.00 N ATOM 109 CZ ARG A 8 -6.559 1.380 -2.587 1.00 0.00 C ATOM 110 NH1 ARG A 8 -7.588 2.158 -2.277 1.00 0.00 N ATOM 111 NH2 ARG A 8 -5.642 1.815 -3.441 1.00 0.00 N ATOM 0 H ARG A 8 -9.350 -4.176 1.746 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.600 -3.126 1.835 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.725 -3.402 -0.470 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.799 -2.114 0.038 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.298 -1.064 0.623 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.987 -1.991 -0.832 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.259 -0.790 -1.631 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.765 0.394 -0.438 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.642 -0.401 -2.319 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.297 1.829 -1.622 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.670 3.086 -2.693 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.849 1.221 -3.685 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.729 2.744 -3.854 1.00 0.00 H new ATOM 125 N ASP A 9 -7.389 -0.943 2.787 1.00 0.00 N ATOM 126 CA ASP A 9 -7.755 0.144 3.649 1.00 0.00 C ATOM 127 C ASP A 9 -7.206 1.477 3.154 1.00 0.00 C ATOM 128 O ASP A 9 -7.167 2.458 3.897 1.00 0.00 O ATOM 129 CB ASP A 9 -7.302 -0.173 5.064 1.00 0.00 C ATOM 130 CG ASP A 9 -8.043 0.639 6.109 1.00 0.00 C ATOM 131 OD1 ASP A 9 -9.247 0.382 6.317 1.00 0.00 O ATOM 132 OD2 ASP A 9 -7.418 1.532 6.720 1.00 0.00 O ATOM 0 H ASP A 9 -6.449 -0.874 2.398 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.840 0.253 3.642 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.452 -1.235 5.260 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.233 0.019 5.151 1.00 0.00 H new ATOM 137 N GLY A 10 -6.769 1.505 1.898 1.00 0.00 N ATOM 138 CA GLY A 10 -6.214 2.716 1.329 1.00 0.00 C ATOM 139 C GLY A 10 -4.839 3.029 1.862 1.00 0.00 C ATOM 140 O GLY A 10 -4.248 4.061 1.547 1.00 0.00 O ATOM 0 H GLY A 10 -6.791 0.706 1.264 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.165 2.614 0.245 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.881 3.552 1.541 1.00 0.00 H new ATOM 144 N GLN A 11 -4.345 2.124 2.673 1.00 0.00 N ATOM 145 CA GLN A 11 -3.032 2.258 3.288 1.00 0.00 C ATOM 146 C GLN A 11 -1.969 1.508 2.493 1.00 0.00 C ATOM 147 O GLN A 11 -2.240 0.465 1.899 1.00 0.00 O ATOM 148 CB GLN A 11 -3.061 1.737 4.726 1.00 0.00 C ATOM 149 CG GLN A 11 -4.276 2.192 5.517 1.00 0.00 C ATOM 150 CD GLN A 11 -4.122 3.595 6.067 1.00 0.00 C ATOM 151 OE1 GLN A 11 -4.834 4.516 5.662 1.00 0.00 O ATOM 152 NE2 GLN A 11 -3.188 3.768 6.994 1.00 0.00 N ATOM 0 H GLN A 11 -4.838 1.269 2.930 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.776 3.317 3.292 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.037 0.647 4.709 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.159 2.067 5.241 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.157 2.152 4.877 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.448 1.500 6.341 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.621 2.977 7.300 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.037 4.691 7.400 1.00 0.00 H new ATOM 161 N ALA A 12 -0.756 2.044 2.503 1.00 0.00 N ATOM 162 CA ALA A 12 0.365 1.427 1.803 1.00 0.00 C ATOM 163 C ALA A 12 1.531 1.269 2.761 1.00 0.00 C ATOM 164 O ALA A 12 1.838 2.177 3.528 1.00 0.00 O ATOM 165 CB ALA A 12 0.769 2.233 0.573 1.00 0.00 C ATOM 0 H ALA A 12 -0.522 2.909 2.990 1.00 0.00 H new ATOM 0 HA ALA A 12 0.058 0.443 1.449 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.607 1.744 0.076 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.074 2.295 -0.115 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.064 3.237 0.877 1.00 0.00 H new ATOM 171 N TYR A 13 2.161 0.105 2.725 1.00 0.00 N ATOM 172 CA TYR A 13 3.265 -0.184 3.610 1.00 0.00 C ATOM 173 C TYR A 13 4.612 0.184 3.024 1.00 0.00 C ATOM 174 O TYR A 13 4.958 -0.203 1.908 1.00 0.00 O ATOM 175 CB TYR A 13 3.307 -1.680 3.958 1.00 0.00 C ATOM 176 CG TYR A 13 1.966 -2.403 4.094 1.00 0.00 C ATOM 177 CD1 TYR A 13 0.756 -1.740 4.341 1.00 0.00 C ATOM 178 CD2 TYR A 13 1.926 -3.788 3.972 1.00 0.00 C ATOM 179 CE1 TYR A 13 -0.431 -2.438 4.459 1.00 0.00 C ATOM 180 CE2 TYR A 13 0.739 -4.487 4.088 1.00 0.00 C ATOM 181 CZ TYR A 13 -0.435 -3.809 4.330 1.00 0.00 C ATOM 182 OH TYR A 13 -1.616 -4.504 4.446 1.00 0.00 O ATOM 0 H TYR A 13 1.921 -0.654 2.087 1.00 0.00 H new ATOM 0 HA TYR A 13 3.090 0.425 4.497 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.889 -2.189 3.190 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.849 -1.794 4.897 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.751 -0.665 4.441 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.842 -4.329 3.783 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.353 -1.910 4.652 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.732 -5.562 3.989 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.445 -5.462 4.328 1.00 0.00 H new ATOM 192 N VAL A 14 5.408 0.834 3.855 1.00 0.00 N ATOM 193 CA VAL A 14 6.767 1.158 3.531 1.00 0.00 C ATOM 194 C VAL A 14 7.593 0.451 4.565 1.00 0.00 C ATOM 195 O VAL A 14 7.088 0.105 5.634 1.00 0.00 O ATOM 196 CB VAL A 14 7.128 2.648 3.597 1.00 0.00 C ATOM 197 CG1 VAL A 14 8.081 3.010 2.466 1.00 0.00 C ATOM 198 CG2 VAL A 14 5.901 3.554 3.575 1.00 0.00 C ATOM 0 H VAL A 14 5.117 1.150 4.780 1.00 0.00 H new ATOM 0 HA VAL A 14 6.942 0.862 2.497 1.00 0.00 H new ATOM 0 HB VAL A 14 7.623 2.815 4.554 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.329 4.070 2.524 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.992 2.419 2.555 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.605 2.801 1.508 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.217 4.596 3.624 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.342 3.387 2.654 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.266 3.327 4.431 1.00 0.00 H new ATOM 208 N ARG A 15 8.842 0.245 4.280 1.00 0.00 N ATOM 209 CA ARG A 15 9.687 -0.410 5.233 1.00 0.00 C ATOM 210 C ARG A 15 10.462 0.620 6.015 1.00 0.00 C ATOM 211 O ARG A 15 11.496 1.126 5.579 1.00 0.00 O ATOM 212 CB ARG A 15 10.596 -1.398 4.553 1.00 0.00 C ATOM 213 CG ARG A 15 10.432 -2.786 5.117 1.00 0.00 C ATOM 214 CD ARG A 15 11.690 -3.622 4.943 1.00 0.00 C ATOM 215 NE ARG A 15 11.396 -4.957 4.427 1.00 0.00 N ATOM 216 CZ ARG A 15 11.006 -5.979 5.185 1.00 0.00 C ATOM 217 NH1 ARG A 15 10.851 -5.822 6.494 1.00 0.00 N ATOM 218 NH2 ARG A 15 10.769 -7.161 4.634 1.00 0.00 N ATOM 0 H ARG A 15 9.295 0.516 3.408 1.00 0.00 H new ATOM 0 HA ARG A 15 9.070 -0.975 5.932 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.383 -1.412 3.484 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.632 -1.079 4.668 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.184 -2.720 6.176 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.596 -3.282 4.624 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.372 -3.113 4.262 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.202 -3.709 5.901 1.00 0.00 H new ATOM 0 HE ARG A 15 11.496 -5.115 3.424 1.00 0.00 H new ATOM 0 HH11 ARG A 15 11.031 -4.915 6.924 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.552 -6.609 7.070 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.886 -7.288 3.629 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.470 -7.944 5.215 1.00 0.00 H new ATOM 232 N LYS A 16 9.921 0.931 7.169 1.00 0.00 N ATOM 233 CA LYS A 16 10.510 1.925 8.057 1.00 0.00 C ATOM 234 C LYS A 16 11.083 1.292 9.314 1.00 0.00 C ATOM 235 O LYS A 16 10.469 0.414 9.922 1.00 0.00 O ATOM 236 CB LYS A 16 9.497 3.010 8.428 1.00 0.00 C ATOM 237 CG LYS A 16 8.579 3.428 7.281 1.00 0.00 C ATOM 238 CD LYS A 16 7.181 3.762 7.776 1.00 0.00 C ATOM 239 CE LYS A 16 6.646 5.028 7.128 1.00 0.00 C ATOM 240 NZ LYS A 16 5.219 4.887 6.728 1.00 0.00 N ATOM 0 H LYS A 16 9.064 0.508 7.525 1.00 0.00 H new ATOM 0 HA LYS A 16 11.330 2.389 7.509 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.885 2.652 9.256 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.036 3.887 8.786 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.002 4.294 6.773 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.523 2.624 6.547 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.510 2.931 7.561 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.198 3.886 8.859 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.748 5.862 7.822 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.247 5.269 6.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.027 5.496 5.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.025 3.896 6.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.607 5.170 7.520 1.00 0.00 H new ATOM 254 N ASP A 17 12.268 1.747 9.691 1.00 0.00 N ATOM 255 CA ASP A 17 12.946 1.237 10.870 1.00 0.00 C ATOM 256 C ASP A 17 13.123 -0.268 10.755 1.00 0.00 C ATOM 257 O ASP A 17 13.130 -0.991 11.752 1.00 0.00 O ATOM 258 CB ASP A 17 12.140 1.585 12.113 1.00 0.00 C ATOM 259 CG ASP A 17 12.800 1.116 13.395 1.00 0.00 C ATOM 260 OD1 ASP A 17 13.909 1.600 13.703 1.00 0.00 O ATOM 261 OD2 ASP A 17 12.208 0.264 14.090 1.00 0.00 O ATOM 0 H ASP A 17 12.782 2.474 9.193 1.00 0.00 H new ATOM 0 HA ASP A 17 13.931 1.697 10.949 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.998 2.665 12.157 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.150 1.136 12.035 1.00 0.00 H new ATOM 266 N GLY A 18 13.257 -0.729 9.521 1.00 0.00 N ATOM 267 CA GLY A 18 13.422 -2.145 9.273 1.00 0.00 C ATOM 268 C GLY A 18 12.120 -2.917 9.401 1.00 0.00 C ATOM 269 O GLY A 18 12.114 -4.145 9.324 1.00 0.00 O ATOM 0 H GLY A 18 13.254 -0.145 8.685 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.829 -2.290 8.272 1.00 0.00 H new ATOM 0 HA3 GLY A 18 14.151 -2.550 9.975 1.00 0.00 H new ATOM 273 N GLU A 19 11.011 -2.201 9.599 1.00 0.00 N ATOM 274 CA GLU A 19 9.724 -2.817 9.736 1.00 0.00 C ATOM 275 C GLU A 19 8.747 -2.247 8.738 1.00 0.00 C ATOM 276 O GLU A 19 8.942 -1.162 8.196 1.00 0.00 O ATOM 277 CB GLU A 19 9.193 -2.621 11.146 1.00 0.00 C ATOM 278 CG GLU A 19 10.153 -3.129 12.187 1.00 0.00 C ATOM 279 CD GLU A 19 9.504 -3.336 13.542 1.00 0.00 C ATOM 280 OE1 GLU A 19 8.971 -2.354 14.100 1.00 0.00 O ATOM 281 OE2 GLU A 19 9.530 -4.479 14.043 1.00 0.00 O ATOM 0 H GLU A 19 10.998 -1.183 9.666 1.00 0.00 H new ATOM 0 HA GLU A 19 9.837 -3.884 9.541 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.001 -1.562 11.317 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.239 -3.139 11.249 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.582 -4.072 11.848 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.977 -2.422 12.289 1.00 0.00 H new ATOM 288 N TRP A 20 7.700 -2.995 8.507 1.00 0.00 N ATOM 289 CA TRP A 20 6.672 -2.595 7.577 1.00 0.00 C ATOM 290 C TRP A 20 5.648 -1.697 8.268 1.00 0.00 C ATOM 291 O TRP A 20 4.993 -2.114 9.223 1.00 0.00 O ATOM 292 CB TRP A 20 5.967 -3.832 7.019 1.00 0.00 C ATOM 293 CG TRP A 20 6.800 -4.603 6.060 1.00 0.00 C ATOM 294 CD1 TRP A 20 7.280 -5.872 6.204 1.00 0.00 C ATOM 295 CD2 TRP A 20 7.251 -4.138 4.801 1.00 0.00 C ATOM 296 NE1 TRP A 20 8.012 -6.222 5.095 1.00 0.00 N ATOM 297 CE2 TRP A 20 8.010 -5.169 4.217 1.00 0.00 C ATOM 298 CE3 TRP A 20 7.085 -2.943 4.113 1.00 0.00 C ATOM 299 CZ2 TRP A 20 8.603 -5.035 2.967 1.00 0.00 C ATOM 300 CZ3 TRP A 20 7.672 -2.810 2.879 1.00 0.00 C ATOM 301 CH2 TRP A 20 8.425 -3.848 2.313 1.00 0.00 C ATOM 0 H TRP A 20 7.534 -3.896 8.956 1.00 0.00 H new ATOM 0 HA TRP A 20 7.138 -2.041 6.762 1.00 0.00 H new ATOM 0 HB2 TRP A 20 5.682 -4.482 7.846 1.00 0.00 H new ATOM 0 HB3 TRP A 20 5.046 -3.524 6.523 1.00 0.00 H new ATOM 0 HD1 TRP A 20 7.110 -6.506 7.061 1.00 0.00 H new ATOM 0 HE1 TRP A 20 8.479 -7.117 4.949 1.00 0.00 H new ATOM 0 HE3 TRP A 20 6.507 -2.136 4.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 9.181 -5.836 2.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 7.551 -1.886 2.333 1.00 0.00 H new ATOM 0 HH2 TRP A 20 8.874 -3.707 1.341 1.00 0.00 H new ATOM 312 N VAL A 21 5.485 -0.482 7.762 1.00 0.00 N ATOM 313 CA VAL A 21 4.507 0.445 8.316 1.00 0.00 C ATOM 314 C VAL A 21 3.749 1.111 7.185 1.00 0.00 C ATOM 315 O VAL A 21 4.329 1.442 6.151 1.00 0.00 O ATOM 316 CB VAL A 21 5.121 1.540 9.215 1.00 0.00 C ATOM 317 CG1 VAL A 21 4.320 1.674 10.502 1.00 0.00 C ATOM 318 CG2 VAL A 21 6.587 1.261 9.531 1.00 0.00 C ATOM 0 H VAL A 21 6.015 -0.116 6.971 1.00 0.00 H new ATOM 0 HA VAL A 21 3.847 -0.150 8.948 1.00 0.00 H new ATOM 0 HB VAL A 21 5.078 2.480 8.665 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.763 2.449 11.127 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.291 1.944 10.264 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.331 0.725 11.038 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.980 2.055 10.166 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.672 0.306 10.050 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.158 1.222 8.603 1.00 0.00 H new ATOM 328 N LEU A 22 2.452 1.282 7.364 1.00 0.00 N ATOM 329 CA LEU A 22 1.639 1.881 6.334 1.00 0.00 C ATOM 330 C LEU A 22 1.499 3.369 6.475 1.00 0.00 C ATOM 331 O LEU A 22 1.413 3.928 7.569 1.00 0.00 O ATOM 332 CB LEU A 22 0.265 1.225 6.219 1.00 0.00 C ATOM 333 CG LEU A 22 -0.027 0.119 7.219 1.00 0.00 C ATOM 334 CD1 LEU A 22 1.069 -0.927 7.158 1.00 0.00 C ATOM 335 CD2 LEU A 22 -0.166 0.711 8.611 1.00 0.00 C ATOM 0 H LEU A 22 1.946 1.015 8.209 1.00 0.00 H new ATOM 0 HA LEU A 22 2.182 1.696 5.407 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.496 1.998 6.329 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.162 0.816 5.214 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.969 -0.370 6.970 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.857 -1.719 7.876 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.113 -1.350 6.154 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.026 -0.465 7.399 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.375 -0.085 9.326 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.762 1.212 8.888 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.984 1.431 8.620 1.00 0.00 H new ATOM 347 N LEU A 23 1.461 3.980 5.319 1.00 0.00 N ATOM 348 CA LEU A 23 1.310 5.424 5.201 1.00 0.00 C ATOM 349 C LEU A 23 -0.071 5.848 5.700 1.00 0.00 C ATOM 350 O LEU A 23 -0.788 5.050 6.301 1.00 0.00 O ATOM 351 CB LEU A 23 1.503 5.853 3.744 1.00 0.00 C ATOM 352 CG LEU A 23 2.957 5.879 3.266 1.00 0.00 C ATOM 353 CD1 LEU A 23 3.054 5.417 1.820 1.00 0.00 C ATOM 354 CD2 LEU A 23 3.543 7.274 3.422 1.00 0.00 C ATOM 0 H LEU A 23 1.533 3.496 4.424 1.00 0.00 H new ATOM 0 HA LEU A 23 2.068 5.912 5.813 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.937 5.176 3.103 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.075 6.847 3.614 1.00 0.00 H new ATOM 0 HG LEU A 23 3.534 5.191 3.884 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.095 5.443 1.499 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.674 4.399 1.737 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.463 6.078 1.186 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.577 7.275 3.078 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.963 7.981 2.829 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.510 7.567 4.471 1.00 0.00 H new ATOM 366 N SER A 24 -0.440 7.103 5.460 1.00 0.00 N ATOM 367 CA SER A 24 -1.733 7.608 5.904 1.00 0.00 C ATOM 368 C SER A 24 -2.218 8.746 5.012 1.00 0.00 C ATOM 369 O SER A 24 -1.585 9.799 4.930 1.00 0.00 O ATOM 370 CB SER A 24 -1.629 8.088 7.349 1.00 0.00 C ATOM 371 OG SER A 24 -2.714 8.934 7.689 1.00 0.00 O ATOM 0 H SER A 24 0.135 7.784 4.964 1.00 0.00 H new ATOM 0 HA SER A 24 -2.457 6.796 5.839 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.611 7.229 8.020 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.690 8.623 7.490 1.00 0.00 H new ATOM 0 HG SER A 24 -2.622 9.225 8.620 1.00 0.00 H new ATOM 377 N THR A 25 -3.351 8.527 4.351 1.00 0.00 N ATOM 378 CA THR A 25 -3.931 9.532 3.467 1.00 0.00 C ATOM 379 C THR A 25 -4.751 10.544 4.261 1.00 0.00 C ATOM 380 O THR A 25 -4.742 10.535 5.493 1.00 0.00 O ATOM 381 CB THR A 25 -4.812 8.863 2.410 1.00 0.00 C ATOM 382 OG1 THR A 25 -5.330 9.824 1.508 1.00 0.00 O ATOM 383 CG2 THR A 25 -5.983 8.107 3.000 1.00 0.00 C ATOM 0 H THR A 25 -3.886 7.661 4.411 1.00 0.00 H new ATOM 0 HA THR A 25 -3.116 10.059 2.971 1.00 0.00 H new ATOM 0 HB THR A 25 -4.162 8.153 1.899 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.889 9.377 0.839 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.567 7.657 2.197 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.614 7.325 3.663 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.612 8.794 3.565 1.00 0.00 H new ATOM 391 N PHE A 26 -5.458 11.415 3.550 1.00 0.00 N ATOM 392 CA PHE A 26 -6.284 12.433 4.191 1.00 0.00 C ATOM 393 C PHE A 26 -7.678 11.894 4.493 1.00 0.00 C ATOM 394 O PHE A 26 -8.041 11.699 5.653 1.00 0.00 O ATOM 395 CB PHE A 26 -6.385 13.673 3.301 1.00 0.00 C ATOM 396 CG PHE A 26 -7.065 14.836 3.966 1.00 0.00 C ATOM 397 CD1 PHE A 26 -6.394 15.602 4.905 1.00 0.00 C ATOM 398 CD2 PHE A 26 -8.376 15.159 3.654 1.00 0.00 C ATOM 399 CE1 PHE A 26 -7.017 16.672 5.519 1.00 0.00 C ATOM 400 CE2 PHE A 26 -9.004 16.228 4.265 1.00 0.00 C ATOM 401 CZ PHE A 26 -8.325 16.986 5.199 1.00 0.00 C ATOM 0 H PHE A 26 -5.476 11.437 2.530 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.810 12.708 5.133 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.383 13.974 2.997 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.930 13.415 2.393 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -5.373 15.360 5.160 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -8.913 14.569 2.926 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.482 17.263 6.248 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -10.026 16.471 4.012 1.00 0.00 H new ATOM 0 HZ PHE A 26 -8.814 17.821 5.678 1.00 0.00 H new ATOM 411 N LEU A 27 -8.456 11.655 3.442 1.00 0.00 N ATOM 412 CA LEU A 27 -9.812 11.138 3.596 1.00 0.00 C ATOM 413 C LEU A 27 -9.803 9.617 3.721 1.00 0.00 C ATOM 414 O LEU A 27 -10.835 8.992 3.396 1.00 0.00 O ATOM 415 CB LEU A 27 -10.679 11.564 2.408 1.00 0.00 C ATOM 416 CG LEU A 27 -11.865 12.465 2.762 1.00 0.00 C ATOM 417 CD1 LEU A 27 -12.250 13.333 1.573 1.00 0.00 C ATOM 418 CD2 LEU A 27 -13.049 11.633 3.229 1.00 0.00 C ATOM 419 OXT LEU A 27 -8.766 9.065 4.142 1.00 0.00 O ATOM 0 H LEU A 27 -8.171 11.811 2.475 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.234 11.555 4.511 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -10.049 12.085 1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.057 10.669 1.914 1.00 0.00 H new ATOM 0 HG LEU A 27 -11.567 13.121 3.580 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -13.095 13.967 1.843 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.403 13.958 1.290 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -12.528 12.697 0.733 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.882 12.292 3.476 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -13.350 10.950 2.435 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -12.765 11.060 4.112 1.00 0.00 H new TER 430 LEU A 27