USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 142 hydrogens (12 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 NoAdj-H: A 17 DAL H2 : A 17 DAL N : A 16 ASP C :(H bumps) USER MOD Single : A 1 ARG N :NH3+ 140:sc= -0.0516 (180deg=-0.331) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.163 X(o=-0.16,f=-0.16) USER MOD Single : A 21 SER OG : rot 180:sc= -0.103 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.922 7.779 2.589 1.00 0.00 N ATOM 2 CA ARG A 1 30.514 7.294 2.654 1.00 0.00 C ATOM 3 C ARG A 1 30.399 6.026 3.503 1.00 0.00 C ATOM 4 O ARG A 1 31.261 5.147 3.439 1.00 0.00 O ATOM 5 CB ARG A 1 30.016 7.024 1.228 1.00 0.00 C ATOM 6 CG ARG A 1 30.836 5.991 0.468 1.00 0.00 C ATOM 7 CD ARG A 1 30.351 5.835 -0.965 1.00 0.00 C ATOM 8 NE ARG A 1 29.038 5.191 -1.037 1.00 0.00 N ATOM 9 CZ ARG A 1 27.879 5.849 -1.147 1.00 0.00 C ATOM 10 NH1 ARG A 1 27.852 7.180 -1.200 1.00 0.00 N1+ ATOM 11 NH2 ARG A 1 26.737 5.171 -1.205 1.00 0.00 N ATOM 0 H1 ARG A 1 32.130 8.112 1.626 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.051 8.562 3.262 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.568 7.002 2.834 1.00 0.00 H new ATOM 0 HA ARG A 1 29.899 8.060 3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 1 28.980 6.687 1.274 1.00 0.00 H new ATOM 0 HB3 ARG A 1 30.022 7.960 0.669 1.00 0.00 H new ATOM 0 HG2 ARG A 1 31.885 6.287 0.467 1.00 0.00 H new ATOM 0 HG3 ARG A 1 30.776 5.030 0.980 1.00 0.00 H new ATOM 0 HD2 ARG A 1 30.299 6.816 -1.438 1.00 0.00 H new ATOM 0 HD3 ARG A 1 31.074 5.246 -1.530 1.00 0.00 H new ATOM 0 HE ARG A 1 29.005 4.172 -1.001 1.00 0.00 H new ATOM 0 HH11 ARG A 1 28.722 7.710 -1.157 1.00 0.00 H new ATOM 0 HH12 ARG A 1 26.961 7.669 -1.284 1.00 0.00 H new ATOM 0 HH21 ARG A 1 26.746 4.152 -1.166 1.00 0.00 H new ATOM 0 HH22 ARG A 1 25.851 5.670 -1.289 1.00 0.00 H new ATOM 27 N PRO A 2 29.330 5.919 4.317 1.00 0.00 N ATOM 28 CA PRO A 2 29.105 4.760 5.183 1.00 0.00 C ATOM 29 C PRO A 2 28.452 3.587 4.445 1.00 0.00 C ATOM 30 O PRO A 2 27.918 3.756 3.347 1.00 0.00 O ATOM 31 CB PRO A 2 28.159 5.317 6.248 1.00 0.00 C ATOM 32 CG PRO A 2 27.366 6.361 5.537 1.00 0.00 C ATOM 33 CD PRO A 2 28.259 6.927 4.460 1.00 0.00 C ATOM 0 HA PRO A 2 30.036 4.352 5.577 1.00 0.00 H new ATOM 0 HB2 PRO A 2 27.514 4.537 6.653 1.00 0.00 H new ATOM 0 HB3 PRO A 2 28.711 5.741 7.086 1.00 0.00 H new ATOM 0 HG2 PRO A 2 26.462 5.932 5.104 1.00 0.00 H new ATOM 0 HG3 PRO A 2 27.049 7.143 6.227 1.00 0.00 H new ATOM 0 HD2 PRO A 2 27.717 7.068 3.525 1.00 0.00 H new ATOM 0 HD3 PRO A 2 28.661 7.899 4.745 1.00 0.00 H new ATOM 41 N PRO A 3 28.486 2.379 5.048 1.00 0.00 N ATOM 42 CA PRO A 3 27.894 1.177 4.449 1.00 0.00 C ATOM 43 C PRO A 3 26.444 1.399 4.009 1.00 0.00 C ATOM 44 O PRO A 3 25.580 1.703 4.834 1.00 0.00 O ATOM 45 CB PRO A 3 27.935 0.138 5.573 1.00 0.00 C ATOM 46 CG PRO A 3 28.951 0.620 6.553 1.00 0.00 C ATOM 47 CD PRO A 3 29.107 2.105 6.356 1.00 0.00 C ATOM 0 HA PRO A 3 28.436 0.878 3.552 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.958 0.037 6.045 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.205 -0.844 5.185 1.00 0.00 H new ATOM 0 HG2 PRO A 3 28.634 0.400 7.572 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.903 0.111 6.399 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.615 2.663 7.152 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.157 2.397 6.364 1.00 0.00 H new ATOM 55 N PRO A 4 26.155 1.252 2.700 1.00 0.00 N ATOM 56 CA PRO A 4 24.803 1.439 2.168 1.00 0.00 C ATOM 57 C PRO A 4 23.921 0.205 2.361 1.00 0.00 C ATOM 58 O PRO A 4 24.416 -0.923 2.402 1.00 0.00 O ATOM 59 CB PRO A 4 25.054 1.697 0.685 1.00 0.00 C ATOM 60 CG PRO A 4 26.306 0.949 0.378 1.00 0.00 C ATOM 61 CD PRO A 4 27.136 0.957 1.638 1.00 0.00 C ATOM 0 HA PRO A 4 24.267 2.242 2.674 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.222 1.344 0.075 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.169 2.762 0.482 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.081 -0.072 0.069 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.846 1.419 -0.444 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.626 -0.003 1.801 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.921 1.713 1.596 1.00 0.00 H new ATOM 69 N SER A 5 22.613 0.430 2.483 1.00 0.00 N ATOM 70 CA SER A 5 21.651 -0.659 2.659 1.00 0.00 C ATOM 71 C SER A 5 21.597 -1.574 1.432 1.00 0.00 C ATOM 72 O SER A 5 21.823 -2.781 1.542 1.00 0.00 O ATOM 73 CB SER A 5 20.255 -0.098 2.951 1.00 0.00 C ATOM 74 OG SER A 5 20.218 0.560 4.206 1.00 0.00 O ATOM 0 H SER A 5 22.194 1.360 2.463 1.00 0.00 H new ATOM 0 HA SER A 5 21.987 -1.255 3.508 1.00 0.00 H new ATOM 0 HB2 SER A 5 19.969 0.599 2.164 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.525 -0.908 2.941 1.00 0.00 H new ATOM 0 HG SER A 5 19.316 0.909 4.366 1.00 0.00 H new ATOM 80 N ASP A 6 21.294 -0.996 0.266 1.00 0.00 N ATOM 81 CA ASP A 6 21.196 -1.765 -0.976 1.00 0.00 C ATOM 82 C ASP A 6 22.373 -2.730 -1.126 1.00 0.00 C ATOM 83 O ASP A 6 23.508 -2.398 -0.778 1.00 0.00 O ATOM 84 CB ASP A 6 21.130 -0.828 -2.184 1.00 0.00 C ATOM 85 CG ASP A 6 20.439 -1.468 -3.376 1.00 0.00 C ATOM 86 OD1 ASP A 6 21.119 -2.181 -4.144 1.00 0.00 O ATOM 87 OD2 ASP A 6 19.218 -1.257 -3.538 1.00 0.00 O1- ATOM 0 H ASP A 6 21.113 0.002 0.157 1.00 0.00 H new ATOM 0 HA ASP A 6 20.278 -2.351 -0.931 1.00 0.00 H new ATOM 0 HB2 ASP A 6 20.599 0.083 -1.906 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.140 -0.534 -2.468 1.00 0.00 H new HETATM 92 N AIB A 7 22.086 -3.927 -1.644 1.00 0.00 N HETATM 93 CA AIB A 7 23.112 -4.947 -1.811 1.00 0.00 C HETATM 94 C AIB A 7 24.174 -4.574 -2.831 1.00 0.00 C HETATM 95 O AIB A 7 25.354 -4.871 -2.633 1.00 0.00 O HETATM 96 CB1 AIB A 7 23.756 -5.210 -0.391 1.00 0.00 C HETATM 97 CB2 AIB A 7 22.454 -6.223 -2.369 1.00 0.00 C HETATM 0 H AIB A 7 21.155 -4.208 -1.952 1.00 0.00 H new HETATM 0 HB11 AIB A 7 24.531 -5.971 -0.478 1.00 0.00 H new HETATM 0 HB12 AIB A 7 24.195 -4.286 -0.014 1.00 0.00 H new HETATM 0 HB13 AIB A 7 22.986 -5.554 0.300 1.00 0.00 H new HETATM 0 HB21 AIB A 7 23.211 -6.996 -2.499 1.00 0.00 H new HETATM 0 HB22 AIB A 7 21.693 -6.574 -1.672 1.00 0.00 H new HETATM 0 HB23 AIB A 7 21.991 -6.003 -3.331 1.00 0.00 H new ATOM 105 N ALA A 8 23.760 -3.930 -3.927 1.00 0.00 N ATOM 106 CA ALA A 8 24.686 -3.549 -4.996 1.00 0.00 C ATOM 107 C ALA A 8 25.811 -2.662 -4.463 1.00 0.00 C ATOM 108 O ALA A 8 26.991 -2.988 -4.613 1.00 0.00 O ATOM 109 CB ALA A 8 23.939 -2.845 -6.122 1.00 0.00 C ATOM 0 H ALA A 8 22.790 -3.662 -4.096 1.00 0.00 H new ATOM 0 HA ALA A 8 25.136 -4.460 -5.391 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.642 -2.569 -6.908 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.182 -3.515 -6.531 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.458 -1.947 -5.734 1.00 0.00 H new ATOM 115 N ALA A 9 25.437 -1.547 -3.831 1.00 0.00 N ATOM 116 CA ALA A 9 26.414 -0.553 -3.391 1.00 0.00 C ATOM 117 C ALA A 9 27.272 -1.091 -2.247 1.00 0.00 C ATOM 118 O ALA A 9 28.426 -0.693 -2.096 1.00 0.00 O ATOM 119 CB ALA A 9 25.718 0.733 -2.973 1.00 0.00 C ATOM 0 H ALA A 9 24.468 -1.312 -3.614 1.00 0.00 H new ATOM 0 HA ALA A 9 27.072 -0.336 -4.233 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.462 1.461 -2.649 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.160 1.136 -3.818 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.032 0.525 -2.152 1.00 0.00 H new ATOM 125 N TYR A 10 26.705 -1.999 -1.445 1.00 0.00 N ATOM 126 CA TYR A 10 27.419 -2.580 -0.307 1.00 0.00 C ATOM 127 C TYR A 10 28.673 -3.333 -0.772 1.00 0.00 C ATOM 128 O TYR A 10 29.683 -3.359 -0.068 1.00 0.00 O ATOM 129 CB TYR A 10 26.494 -3.518 0.481 1.00 0.00 C ATOM 130 CG TYR A 10 27.057 -3.956 1.817 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.932 -5.031 1.903 1.00 0.00 C ATOM 132 CD2 TYR A 10 26.714 -3.294 2.989 1.00 0.00 C ATOM 133 CE1 TYR A 10 28.448 -5.436 3.119 1.00 0.00 C ATOM 134 CE2 TYR A 10 27.226 -3.692 4.209 1.00 0.00 C ATOM 135 CZ TYR A 10 28.092 -4.762 4.269 1.00 0.00 C ATOM 136 OH TYR A 10 28.605 -5.161 5.482 1.00 0.00 O ATOM 0 H TYR A 10 25.753 -2.346 -1.565 1.00 0.00 H new ATOM 0 HA TYR A 10 27.734 -1.767 0.347 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.540 -3.017 0.647 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.289 -4.402 -0.123 1.00 0.00 H new ATOM 0 HD1 TYR A 10 28.214 -5.559 1.004 1.00 0.00 H new ATOM 0 HD2 TYR A 10 26.036 -2.454 2.946 1.00 0.00 H new ATOM 0 HE1 TYR A 10 29.126 -6.275 3.169 1.00 0.00 H new ATOM 0 HE2 TYR A 10 26.949 -3.167 5.111 1.00 0.00 H new ATOM 0 HH TYR A 10 28.256 -4.582 6.191 1.00 0.00 H new ATOM 146 N ALA A 11 28.600 -3.935 -1.964 1.00 0.00 N ATOM 147 CA ALA A 11 29.719 -4.698 -2.516 1.00 0.00 C ATOM 148 C ALA A 11 30.853 -3.769 -2.939 1.00 0.00 C ATOM 149 O ALA A 11 31.998 -3.948 -2.520 1.00 0.00 O ATOM 150 CB ALA A 11 29.254 -5.545 -3.694 1.00 0.00 C ATOM 0 H ALA A 11 27.776 -3.907 -2.564 1.00 0.00 H new ATOM 0 HA ALA A 11 30.097 -5.362 -1.738 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.098 -6.107 -4.094 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.482 -6.238 -3.361 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.849 -4.897 -4.471 1.00 0.00 H new ATOM 156 N GLN A 12 30.526 -2.764 -3.759 1.00 0.00 N ATOM 157 CA GLN A 12 31.518 -1.794 -4.221 1.00 0.00 C ATOM 158 C GLN A 12 32.119 -1.038 -3.036 1.00 0.00 C ATOM 159 O GLN A 12 33.303 -0.697 -3.043 1.00 0.00 O ATOM 160 CB GLN A 12 30.888 -0.807 -5.209 1.00 0.00 C ATOM 161 CG GLN A 12 31.871 -0.250 -6.227 1.00 0.00 C ATOM 162 CD GLN A 12 32.385 -1.309 -7.186 1.00 0.00 C ATOM 163 OE1 GLN A 12 31.618 -1.895 -7.950 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.690 -1.560 -7.152 1.00 0.00 N ATOM 0 H GLN A 12 29.583 -2.603 -4.114 1.00 0.00 H new ATOM 0 HA GLN A 12 32.314 -2.337 -4.731 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.075 -1.304 -5.737 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.448 0.020 -4.652 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.388 0.545 -6.795 1.00 0.00 H new ATOM 0 HG3 GLN A 12 32.714 0.200 -5.703 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.290 -1.051 -6.503 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.091 -2.261 -7.775 1.00 0.00 H new ATOM 173 N TRP A 13 31.293 -0.800 -2.011 1.00 0.00 N ATOM 174 CA TRP A 13 31.732 -0.110 -0.801 1.00 0.00 C ATOM 175 C TRP A 13 32.907 -0.857 -0.169 1.00 0.00 C ATOM 176 O TRP A 13 33.908 -0.246 0.208 1.00 0.00 O ATOM 177 CB TRP A 13 30.562 -0.004 0.184 1.00 0.00 C ATOM 178 CG TRP A 13 30.898 0.687 1.471 1.00 0.00 C ATOM 179 CD1 TRP A 13 30.967 2.032 1.693 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.200 0.057 2.718 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.296 2.276 3.006 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.445 1.078 3.654 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.288 -1.273 3.130 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.772 0.808 4.981 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.613 -1.542 4.446 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.851 -0.506 5.358 1.00 0.00 C ATOM 0 H TRP A 13 30.312 -1.078 -1.999 1.00 0.00 H new ATOM 0 HA TRP A 13 32.065 0.896 -1.057 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.744 0.530 -0.299 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.199 -1.007 0.408 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.789 2.793 0.947 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.410 3.198 3.428 1.00 0.00 H new ATOM 0 HE3 TRP A 13 31.105 -2.078 2.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.956 1.605 5.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.685 -2.568 4.777 1.00 0.00 H new ATOM 0 HH2 TRP A 13 32.102 -0.749 6.380 1.00 0.00 H new ATOM 197 N LEU A 14 32.785 -2.186 -0.084 1.00 0.00 N ATOM 198 CA LEU A 14 33.843 -3.032 0.472 1.00 0.00 C ATOM 199 C LEU A 14 35.102 -2.953 -0.392 1.00 0.00 C ATOM 200 O LEU A 14 36.219 -2.884 0.123 1.00 0.00 O ATOM 201 CB LEU A 14 33.384 -4.493 0.549 1.00 0.00 C ATOM 202 CG LEU A 14 32.275 -4.795 1.559 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.756 -6.209 1.353 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.781 -4.620 2.984 1.00 0.00 C ATOM 0 H LEU A 14 31.960 -2.699 -0.395 1.00 0.00 H new ATOM 0 HA LEU A 14 34.066 -2.669 1.475 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.041 -4.798 -0.440 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.248 -5.112 0.792 1.00 0.00 H new ATOM 0 HG LEU A 14 31.459 -4.091 1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.967 -6.416 2.076 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.358 -6.307 0.343 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.571 -6.920 1.492 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.976 -4.840 3.685 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.613 -5.302 3.161 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.117 -3.593 3.127 1.00 0.00 H new ATOM 216 N ALA A 15 34.901 -2.975 -1.714 1.00 0.00 N ATOM 217 CA ALA A 15 36.002 -2.916 -2.677 1.00 0.00 C ATOM 218 C ALA A 15 36.848 -1.650 -2.511 1.00 0.00 C ATOM 219 O ALA A 15 38.058 -1.677 -2.737 1.00 0.00 O ATOM 220 CB ALA A 15 35.457 -3.003 -4.098 1.00 0.00 C ATOM 0 H ALA A 15 33.977 -3.034 -2.143 1.00 0.00 H new ATOM 0 HA ALA A 15 36.653 -3.768 -2.483 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.283 -2.958 -4.808 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.920 -3.943 -4.225 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.778 -2.170 -4.279 1.00 0.00 H new ATOM 226 N ASP A 16 36.208 -0.545 -2.120 1.00 0.00 N ATOM 227 CA ASP A 16 36.912 0.725 -1.932 1.00 0.00 C ATOM 228 C ASP A 16 37.555 0.832 -0.542 1.00 0.00 C ATOM 229 O ASP A 16 38.137 1.865 -0.206 1.00 0.00 O ATOM 230 CB ASP A 16 35.951 1.900 -2.150 1.00 0.00 C ATOM 231 CG ASP A 16 36.531 2.958 -3.072 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.510 3.623 -2.672 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.006 3.120 -4.193 1.00 0.00 O1- ATOM 0 H ASP A 16 35.207 -0.504 -1.928 1.00 0.00 H new ATOM 0 HA ASP A 16 37.713 0.762 -2.670 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.016 1.528 -2.570 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.710 2.352 -1.188 1.00 0.00 H new HETATM 238 N DAL A 17 37.453 -0.231 0.263 1.00 0.00 N HETATM 239 CA DAL A 17 38.029 -0.237 1.606 1.00 0.00 C HETATM 240 CB DAL A 17 38.775 -1.542 1.848 1.00 0.00 C HETATM 241 C DAL A 17 36.961 -0.026 2.688 1.00 0.00 C HETATM 242 O DAL A 17 37.261 -0.097 3.881 1.00 0.00 O HETATM 0 HB3 DAL A 17 38.084 -2.379 1.751 1.00 0.00 H new HETATM 0 HB2 DAL A 17 39.575 -1.645 1.115 1.00 0.00 H new HETATM 0 HB1 DAL A 17 39.201 -1.537 2.851 1.00 0.00 H new HETATM 0 HA DAL A 17 38.728 0.597 1.670 1.00 0.00 H new HETATM 0 H DAL A 17 37.586 -1.034 -0.352 1.00 0.00 H new ATOM 248 N GLY A 18 35.717 0.234 2.267 1.00 0.00 N ATOM 249 CA GLY A 18 34.635 0.451 3.212 1.00 0.00 C ATOM 250 C GLY A 18 34.796 1.742 3.993 1.00 0.00 C ATOM 251 O GLY A 18 34.623 2.829 3.442 1.00 0.00 O ATOM 0 H GLY A 18 35.445 0.297 1.286 1.00 0.00 H new ATOM 0 HA2 GLY A 18 33.687 0.471 2.675 1.00 0.00 H new ATOM 0 HA3 GLY A 18 34.590 -0.387 3.907 1.00 0.00 H new ATOM 255 N TRP A 19 35.135 1.620 5.278 1.00 0.00 N ATOM 256 CA TRP A 19 35.327 2.789 6.136 1.00 0.00 C ATOM 257 C TRP A 19 36.614 3.531 5.774 1.00 0.00 C ATOM 258 O TRP A 19 36.690 4.754 5.911 1.00 0.00 O ATOM 259 CB TRP A 19 35.351 2.371 7.608 1.00 0.00 C ATOM 260 CG TRP A 19 33.988 2.081 8.159 1.00 0.00 C ATOM 261 CD1 TRP A 19 33.526 0.880 8.616 1.00 0.00 C ATOM 262 CD2 TRP A 19 32.908 3.009 8.306 1.00 0.00 C ATOM 263 NE1 TRP A 19 32.225 1.005 9.038 1.00 0.00 N ATOM 264 CE2 TRP A 19 31.823 2.303 8.859 1.00 0.00 C ATOM 265 CE3 TRP A 19 32.753 4.369 8.024 1.00 0.00 C ATOM 266 CZ2 TRP A 19 30.602 2.912 9.135 1.00 0.00 C ATOM 267 CZ3 TRP A 19 31.540 4.972 8.298 1.00 0.00 C ATOM 268 CH2 TRP A 19 30.478 4.245 8.850 1.00 0.00 C ATOM 0 H TRP A 19 35.282 0.725 5.746 1.00 0.00 H new ATOM 0 HA TRP A 19 34.489 3.467 5.976 1.00 0.00 H new ATOM 0 HB2 TRP A 19 35.977 1.485 7.718 1.00 0.00 H new ATOM 0 HB3 TRP A 19 35.813 3.163 8.197 1.00 0.00 H new ATOM 0 HD1 TRP A 19 34.100 -0.035 8.642 1.00 0.00 H new ATOM 0 HE1 TRP A 19 31.651 0.254 9.422 1.00 0.00 H new ATOM 0 HE3 TRP A 19 33.567 4.939 7.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 29.781 2.352 9.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 31.409 6.022 8.083 1.00 0.00 H new ATOM 0 HH2 TRP A 19 29.543 4.746 9.055 1.00 0.00 H new ATOM 279 N ALA A 20 37.619 2.788 5.300 1.00 0.00 N ATOM 280 CA ALA A 20 38.896 3.379 4.905 1.00 0.00 C ATOM 281 C ALA A 20 38.913 3.687 3.404 1.00 0.00 C ATOM 282 O ALA A 20 39.912 3.449 2.721 1.00 0.00 O ATOM 283 CB ALA A 20 40.043 2.448 5.274 1.00 0.00 C ATOM 0 H ALA A 20 37.570 1.776 5.181 1.00 0.00 H new ATOM 0 HA ALA A 20 39.022 4.318 5.443 1.00 0.00 H new ATOM 0 HB1 ALA A 20 40.989 2.900 4.975 1.00 0.00 H new ATOM 0 HB2 ALA A 20 40.045 2.282 6.351 1.00 0.00 H new ATOM 0 HB3 ALA A 20 39.917 1.495 4.761 1.00 0.00 H new ATOM 289 N SER A 21 37.798 4.220 2.896 1.00 0.00 N ATOM 290 CA SER A 21 37.680 4.563 1.480 1.00 0.00 C ATOM 291 C SER A 21 37.992 6.040 1.247 1.00 0.00 C ATOM 292 O SER A 21 38.852 6.333 0.391 1.00 0.00 O ATOM 293 CB SER A 21 36.273 4.231 0.968 1.00 0.00 C ATOM 294 OG SER A 21 36.103 4.650 -0.374 1.00 0.00 O ATOM 295 OXT SER A 21 37.372 6.892 1.922 1.00 0.00 O1- ATOM 0 H SER A 21 36.964 4.423 3.447 1.00 0.00 H new ATOM 0 HA SER A 21 38.407 3.970 0.925 1.00 0.00 H new ATOM 0 HB2 SER A 21 36.101 3.157 1.041 1.00 0.00 H new ATOM 0 HB3 SER A 21 35.529 4.717 1.600 1.00 0.00 H new ATOM 0 HG SER A 21 35.198 4.425 -0.675 1.00 0.00 H new TER 301 SER A 21