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+ 159:sc= -0.0184 (180deg=-0.262) 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= -0.103 X(o=-0.1,f=-0.1) USER MOD Single : A 21 SER OG : rot 46:sc= 0.416 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 32.108 7.542 2.230 1.00 0.00 N ATOM 2 CA ARG A 1 30.657 7.205 2.227 1.00 0.00 C ATOM 3 C ARG A 1 30.355 6.035 3.167 1.00 0.00 C ATOM 4 O ARG A 1 31.000 4.991 3.086 1.00 0.00 O ATOM 5 CB ARG A 1 30.234 6.848 0.795 1.00 0.00 C ATOM 6 CG ARG A 1 30.956 5.636 0.219 1.00 0.00 C ATOM 7 CD ARG A 1 31.653 5.962 -1.092 1.00 0.00 C ATOM 8 NE ARG A 1 30.705 6.097 -2.202 1.00 0.00 N ATOM 9 CZ ARG A 1 30.292 7.265 -2.707 1.00 0.00 C ATOM 10 NH1 ARG A 1 30.735 8.419 -2.211 1.00 0.00 N1+ ATOM 11 NH2 ARG A 1 29.429 7.277 -3.717 1.00 0.00 N ATOM 0 H1 ARG A 1 32.345 8.065 1.363 1.00 0.00 H new ATOM 0 H2 ARG A 1 32.326 8.130 3.059 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.668 6.666 2.270 1.00 0.00 H new ATOM 0 HA ARG A 1 30.095 8.069 2.582 1.00 0.00 H new ATOM 0 HB2 ARG A 1 29.161 6.659 0.781 1.00 0.00 H new ATOM 0 HB3 ARG A 1 30.415 7.707 0.149 1.00 0.00 H new ATOM 0 HG2 ARG A 1 31.689 5.274 0.940 1.00 0.00 H new ATOM 0 HG3 ARG A 1 30.241 4.829 0.059 1.00 0.00 H new ATOM 0 HD2 ARG A 1 32.216 6.889 -0.982 1.00 0.00 H new ATOM 0 HD3 ARG A 1 32.373 5.177 -1.324 1.00 0.00 H new ATOM 0 HE ARG A 1 30.335 5.242 -2.618 1.00 0.00 H new ATOM 0 HH11 ARG A 1 31.398 8.420 -1.436 1.00 0.00 H new ATOM 0 HH12 ARG A 1 30.411 9.302 -2.606 1.00 0.00 H new ATOM 0 HH21 ARG A 1 29.084 6.398 -4.104 1.00 0.00 H new ATOM 0 HH22 ARG A 1 29.111 8.165 -4.106 1.00 0.00 H new ATOM 27 N PRO A 2 29.365 6.187 4.074 1.00 0.00 N ATOM 28 CA PRO A 2 28.992 5.121 5.015 1.00 0.00 C ATOM 29 C PRO A 2 28.394 3.905 4.301 1.00 0.00 C ATOM 30 O PRO A 2 27.932 4.013 3.163 1.00 0.00 O ATOM 31 CB PRO A 2 27.935 5.770 5.922 1.00 0.00 C ATOM 32 CG PRO A 2 28.001 7.236 5.647 1.00 0.00 C ATOM 33 CD PRO A 2 28.538 7.390 4.253 1.00 0.00 C ATOM 0 HA PRO A 2 29.860 4.749 5.558 1.00 0.00 H new ATOM 0 HB2 PRO A 2 26.941 5.377 5.706 1.00 0.00 H new ATOM 0 HB3 PRO A 2 28.140 5.560 6.972 1.00 0.00 H new ATOM 0 HG2 PRO A 2 27.014 7.691 5.734 1.00 0.00 H new ATOM 0 HG3 PRO A 2 28.647 7.736 6.368 1.00 0.00 H new ATOM 0 HD2 PRO A 2 27.736 7.440 3.516 1.00 0.00 H new ATOM 0 HD3 PRO A 2 29.126 8.302 4.147 1.00 0.00 H new ATOM 41 N PRO A 3 28.394 2.727 4.962 1.00 0.00 N ATOM 42 CA PRO A 3 27.849 1.490 4.386 1.00 0.00 C ATOM 43 C PRO A 3 26.409 1.654 3.902 1.00 0.00 C ATOM 44 O PRO A 3 25.516 1.976 4.689 1.00 0.00 O ATOM 45 CB PRO A 3 27.901 0.483 5.544 1.00 0.00 C ATOM 46 CG PRO A 3 28.182 1.285 6.770 1.00 0.00 C ATOM 47 CD PRO A 3 28.925 2.506 6.314 1.00 0.00 C ATOM 0 HA PRO A 3 28.417 1.180 3.509 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.957 -0.055 5.637 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.678 -0.263 5.378 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.256 1.560 7.276 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.776 0.712 7.482 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.738 3.359 6.966 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.003 2.343 6.303 1.00 0.00 H new ATOM 55 N PRO A 4 26.162 1.434 2.595 1.00 0.00 N ATOM 56 CA PRO A 4 24.827 1.559 2.014 1.00 0.00 C ATOM 57 C PRO A 4 23.989 0.294 2.196 1.00 0.00 C ATOM 58 O PRO A 4 24.496 -0.823 2.066 1.00 0.00 O ATOM 59 CB PRO A 4 25.124 1.801 0.537 1.00 0.00 C ATOM 60 CG PRO A 4 26.402 1.069 0.287 1.00 0.00 C ATOM 61 CD PRO A 4 27.197 1.133 1.569 1.00 0.00 C ATOM 0 HA PRO A 4 24.242 2.348 2.486 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.321 1.424 -0.096 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.227 2.865 0.322 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.207 0.035 0.004 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.955 1.525 -0.534 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.706 0.191 1.775 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.963 1.908 1.530 1.00 0.00 H new ATOM 69 N SER A 5 22.706 0.482 2.502 1.00 0.00 N ATOM 70 CA SER A 5 21.774 -0.634 2.680 1.00 0.00 C ATOM 71 C SER A 5 21.722 -1.532 1.440 1.00 0.00 C ATOM 72 O SER A 5 21.892 -2.749 1.541 1.00 0.00 O ATOM 73 CB SER A 5 20.369 -0.112 3.001 1.00 0.00 C ATOM 74 OG SER A 5 20.334 0.529 4.265 1.00 0.00 O ATOM 0 H SER A 5 22.285 1.402 2.633 1.00 0.00 H new ATOM 0 HA SER A 5 22.138 -1.232 3.516 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.053 0.588 2.227 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.660 -0.940 2.991 1.00 0.00 H new ATOM 0 HG SER A 5 19.426 0.853 4.442 1.00 0.00 H new ATOM 80 N ASP A 6 21.484 -0.926 0.272 1.00 0.00 N ATOM 81 CA ASP A 6 21.407 -1.671 -0.987 1.00 0.00 C ATOM 82 C ASP A 6 22.538 -2.693 -1.092 1.00 0.00 C ATOM 83 O ASP A 6 23.692 -2.389 -0.789 1.00 0.00 O ATOM 84 CB ASP A 6 21.453 -0.718 -2.183 1.00 0.00 C ATOM 85 CG ASP A 6 21.247 -1.435 -3.503 1.00 0.00 C ATOM 86 OD1 ASP A 6 21.090 -2.674 -3.489 1.00 0.00 O ATOM 87 OD2 ASP A 6 21.242 -0.757 -4.552 1.00 0.00 O1- ATOM 0 H ASP A 6 21.341 0.079 0.173 1.00 0.00 H new ATOM 0 HA ASP A 6 20.457 -2.205 -0.997 1.00 0.00 H new ATOM 0 HB2 ASP A 6 20.685 0.046 -2.064 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.414 -0.205 -2.198 1.00 0.00 H new HETATM 92 N AIB A 7 22.189 -3.909 -1.521 1.00 0.00 N HETATM 93 CA AIB A 7 23.169 -4.979 -1.643 1.00 0.00 C HETATM 94 C AIB A 7 24.256 -4.689 -2.664 1.00 0.00 C HETATM 95 O AIB A 7 25.426 -4.993 -2.426 1.00 0.00 O HETATM 96 CB1 AIB A 7 23.859 -5.295 -0.253 1.00 0.00 C HETATM 97 CB2 AIB A 7 22.365 -6.199 -2.129 1.00 0.00 C HETATM 0 H AIB A 7 21.240 -4.171 -1.787 1.00 0.00 H new HETATM 0 HB11 AIB A 7 24.584 -6.098 -0.381 1.00 0.00 H new HETATM 0 HB12 AIB A 7 24.367 -4.402 0.112 1.00 0.00 H new HETATM 0 HB13 AIB A 7 23.101 -5.602 0.468 1.00 0.00 H new HETATM 0 HB21 AIB A 7 23.033 -7.052 -2.247 1.00 0.00 H new HETATM 0 HB22 AIB A 7 21.593 -6.441 -1.398 1.00 0.00 H new HETATM 0 HB23 AIB A 7 21.898 -5.969 -3.087 1.00 0.00 H new ATOM 105 N ALA A 8 23.874 -4.105 -3.804 1.00 0.00 N ATOM 106 CA ALA A 8 24.826 -3.794 -4.872 1.00 0.00 C ATOM 107 C ALA A 8 25.945 -2.884 -4.369 1.00 0.00 C ATOM 108 O ALA A 8 27.127 -3.225 -4.471 1.00 0.00 O ATOM 109 CB ALA A 8 24.109 -3.156 -6.055 1.00 0.00 C ATOM 0 H ALA A 8 22.911 -3.838 -4.010 1.00 0.00 H new ATOM 0 HA ALA A 8 25.279 -4.729 -5.201 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.831 -2.931 -6.840 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.358 -3.845 -6.440 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.625 -2.234 -5.733 1.00 0.00 H new ATOM 115 N ALA A 9 25.566 -1.728 -3.819 1.00 0.00 N ATOM 116 CA ALA A 9 26.538 -0.715 -3.418 1.00 0.00 C ATOM 117 C ALA A 9 27.381 -1.193 -2.237 1.00 0.00 C ATOM 118 O ALA A 9 28.543 -0.809 -2.107 1.00 0.00 O ATOM 119 CB ALA A 9 25.841 0.593 -3.077 1.00 0.00 C ATOM 0 H ALA A 9 24.594 -1.473 -3.642 1.00 0.00 H new ATOM 0 HA ALA A 9 27.206 -0.544 -4.262 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.583 1.334 -2.781 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.296 0.953 -3.950 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.143 0.430 -2.256 1.00 0.00 H new ATOM 125 N TYR A 10 26.793 -2.036 -1.380 1.00 0.00 N ATOM 126 CA TYR A 10 27.495 -2.553 -0.206 1.00 0.00 C ATOM 127 C TYR A 10 28.743 -3.343 -0.615 1.00 0.00 C ATOM 128 O TYR A 10 29.748 -3.338 0.099 1.00 0.00 O ATOM 129 CB TYR A 10 26.567 -3.431 0.641 1.00 0.00 C ATOM 130 CG TYR A 10 27.079 -3.669 2.044 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.048 -2.657 2.996 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.597 -4.903 2.415 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.521 -2.869 4.278 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.071 -5.123 3.695 1.00 0.00 C ATOM 135 CZ TYR A 10 28.032 -4.103 4.621 1.00 0.00 C ATOM 136 OH TYR A 10 28.503 -4.318 5.896 1.00 0.00 O ATOM 0 H TYR A 10 25.835 -2.372 -1.480 1.00 0.00 H new ATOM 0 HA TYR A 10 27.810 -1.700 0.395 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.585 -2.961 0.696 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.434 -4.391 0.143 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.648 -1.690 2.730 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.630 -5.704 1.692 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.490 -2.072 5.007 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.470 -6.089 3.968 1.00 0.00 H new ATOM 0 HH TYR A 10 28.827 -5.240 5.974 1.00 0.00 H new ATOM 146 N ALA A 11 28.674 -4.013 -1.771 1.00 0.00 N ATOM 147 CA ALA A 11 29.789 -4.817 -2.266 1.00 0.00 C ATOM 148 C ALA A 11 30.950 -3.926 -2.702 1.00 0.00 C ATOM 149 O ALA A 11 32.080 -4.103 -2.244 1.00 0.00 O ATOM 150 CB ALA A 11 29.338 -5.706 -3.416 1.00 0.00 C ATOM 0 H ALA A 11 27.855 -4.012 -2.379 1.00 0.00 H new ATOM 0 HA ALA A 11 30.136 -5.454 -1.452 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.182 -6.297 -3.771 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.547 -6.373 -3.072 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.961 -5.086 -4.229 1.00 0.00 H new ATOM 156 N GLN A 12 30.660 -2.958 -3.577 1.00 0.00 N ATOM 157 CA GLN A 12 31.679 -2.026 -4.059 1.00 0.00 C ATOM 158 C GLN A 12 32.276 -1.239 -2.892 1.00 0.00 C ATOM 159 O GLN A 12 33.470 -0.934 -2.884 1.00 0.00 O ATOM 160 CB GLN A 12 31.084 -1.065 -5.093 1.00 0.00 C ATOM 161 CG GLN A 12 32.096 -0.553 -6.106 1.00 0.00 C ATOM 162 CD GLN A 12 32.566 -1.635 -7.062 1.00 0.00 C ATOM 163 OE1 GLN A 12 31.811 -2.088 -7.924 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.818 -2.057 -6.916 1.00 0.00 N ATOM 0 H GLN A 12 29.729 -2.801 -3.964 1.00 0.00 H new ATOM 0 HA GLN A 12 32.472 -2.602 -4.536 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.277 -1.570 -5.623 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.641 -0.215 -4.573 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.652 0.263 -6.677 1.00 0.00 H new ATOM 0 HG3 GLN A 12 32.956 -0.141 -5.578 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.410 -1.655 -6.189 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.187 -2.783 -7.531 1.00 0.00 H new ATOM 173 N TRP A 13 31.435 -0.935 -1.899 1.00 0.00 N ATOM 174 CA TRP A 13 31.863 -0.208 -0.707 1.00 0.00 C ATOM 175 C TRP A 13 32.996 -0.963 -0.011 1.00 0.00 C ATOM 176 O TRP A 13 34.026 -0.378 0.324 1.00 0.00 O ATOM 177 CB TRP A 13 30.672 -0.031 0.240 1.00 0.00 C ATOM 178 CG TRP A 13 30.995 0.673 1.523 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.187 2.013 1.705 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.147 0.067 2.810 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.451 2.273 3.028 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.432 1.095 3.726 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.071 -1.248 3.273 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.640 0.849 5.080 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.278 -1.493 4.618 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.559 -0.449 5.508 1.00 0.00 C ATOM 0 H TRP A 13 30.446 -1.185 -1.901 1.00 0.00 H new ATOM 0 HA TRP A 13 32.233 0.776 -0.996 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.892 0.526 -0.279 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.261 -1.013 0.473 1.00 0.00 H new ATOM 0 HD1 TRP A 13 31.138 2.758 0.924 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.632 3.195 3.426 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.855 -2.059 2.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.857 1.653 5.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.222 -2.506 4.988 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.715 -0.672 6.553 1.00 0.00 H new ATOM 197 N LEU A 14 32.803 -2.274 0.178 1.00 0.00 N ATOM 198 CA LEU A 14 33.813 -3.126 0.809 1.00 0.00 C ATOM 199 C LEU A 14 35.101 -3.130 -0.015 1.00 0.00 C ATOM 200 O LEU A 14 36.201 -3.065 0.535 1.00 0.00 O ATOM 201 CB LEU A 14 33.298 -4.565 0.940 1.00 0.00 C ATOM 202 CG LEU A 14 32.150 -4.779 1.928 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.595 -6.188 1.789 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.613 -4.528 3.357 1.00 0.00 C ATOM 0 H LEU A 14 31.954 -2.767 -0.098 1.00 0.00 H new ATOM 0 HA LEU A 14 34.018 -2.724 1.801 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.973 -4.904 -0.043 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.131 -5.202 1.238 1.00 0.00 H new ATOM 0 HG LEU A 14 31.359 -4.066 1.697 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.778 -6.329 2.497 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.225 -6.335 0.774 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.383 -6.912 1.996 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.780 -4.686 4.042 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.422 -5.216 3.604 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.969 -3.502 3.449 1.00 0.00 H new ATOM 216 N ALA A 15 34.944 -3.217 -1.339 1.00 0.00 N ATOM 217 CA ALA A 15 36.076 -3.240 -2.264 1.00 0.00 C ATOM 218 C ALA A 15 36.932 -1.974 -2.158 1.00 0.00 C ATOM 219 O ALA A 15 38.144 -2.021 -2.376 1.00 0.00 O ATOM 220 CB ALA A 15 35.580 -3.425 -3.693 1.00 0.00 C ATOM 0 H ALA A 15 34.034 -3.273 -1.796 1.00 0.00 H new ATOM 0 HA ALA A 15 36.709 -4.083 -1.988 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.431 -3.441 -4.374 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.036 -4.366 -3.770 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.918 -2.600 -3.958 1.00 0.00 H new ATOM 226 N ASP A 16 36.300 -0.845 -1.826 1.00 0.00 N ATOM 227 CA ASP A 16 37.014 0.426 -1.698 1.00 0.00 C ATOM 228 C ASP A 16 37.554 0.647 -0.276 1.00 0.00 C ATOM 229 O ASP A 16 37.951 1.760 0.073 1.00 0.00 O ATOM 230 CB ASP A 16 36.097 1.587 -2.097 1.00 0.00 C ATOM 231 CG ASP A 16 36.792 2.589 -2.998 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.499 3.474 -2.470 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.629 2.489 -4.233 1.00 0.00 O1- ATOM 0 H ASP A 16 35.299 -0.786 -1.642 1.00 0.00 H new ATOM 0 HA ASP A 16 37.871 0.388 -2.371 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.218 1.193 -2.606 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.745 2.094 -1.198 1.00 0.00 H new HETATM 238 N DAL A 17 37.573 -0.412 0.540 1.00 0.00 N HETATM 239 CA DAL A 17 38.069 -0.318 1.913 1.00 0.00 C HETATM 240 CB DAL A 17 38.716 -1.632 2.327 1.00 0.00 C HETATM 241 C DAL A 17 36.961 0.063 2.903 1.00 0.00 C HETATM 242 O DAL A 17 37.241 0.346 4.069 1.00 0.00 O HETATM 0 HB3 DAL A 17 37.981 -2.434 2.267 1.00 0.00 H new HETATM 0 HB2 DAL A 17 39.550 -1.853 1.660 1.00 0.00 H new HETATM 0 HB1 DAL A 17 39.082 -1.551 3.351 1.00 0.00 H new HETATM 0 HA DAL A 17 38.814 0.477 1.938 1.00 0.00 H new HETATM 0 H DAL A 17 37.690 -1.278 0.014 1.00 0.00 H new ATOM 248 N GLY A 18 35.707 0.065 2.436 1.00 0.00 N ATOM 249 CA GLY A 18 34.585 0.409 3.295 1.00 0.00 C ATOM 250 C GLY A 18 34.690 1.812 3.865 1.00 0.00 C ATOM 251 O GLY A 18 34.554 2.795 3.132 1.00 0.00 O ATOM 0 H GLY A 18 35.452 -0.167 1.476 1.00 0.00 H new ATOM 0 HA2 GLY A 18 33.658 0.320 2.728 1.00 0.00 H new ATOM 0 HA3 GLY A 18 34.527 -0.308 4.114 1.00 0.00 H new ATOM 255 N TRP A 19 34.937 1.906 5.173 1.00 0.00 N ATOM 256 CA TRP A 19 35.067 3.200 5.844 1.00 0.00 C ATOM 257 C TRP A 19 36.282 3.969 5.328 1.00 0.00 C ATOM 258 O TRP A 19 36.271 5.201 5.284 1.00 0.00 O ATOM 259 CB TRP A 19 35.168 3.005 7.359 1.00 0.00 C ATOM 260 CG TRP A 19 33.847 2.714 8.003 1.00 0.00 C ATOM 261 CD1 TRP A 19 33.468 1.550 8.607 1.00 0.00 C ATOM 262 CD2 TRP A 19 32.728 3.601 8.101 1.00 0.00 C ATOM 263 NE1 TRP A 19 32.182 1.661 9.078 1.00 0.00 N ATOM 264 CE2 TRP A 19 31.706 2.910 8.779 1.00 0.00 C ATOM 265 CE3 TRP A 19 32.491 4.914 7.683 1.00 0.00 C ATOM 266 CZ2 TRP A 19 30.469 3.489 9.050 1.00 0.00 C ATOM 267 CZ3 TRP A 19 31.262 5.486 7.951 1.00 0.00 C ATOM 268 CH2 TRP A 19 30.265 4.774 8.629 1.00 0.00 C ATOM 0 H TRP A 19 35.051 1.101 5.789 1.00 0.00 H new ATOM 0 HA TRP A 19 34.176 3.786 5.621 1.00 0.00 H new ATOM 0 HB2 TRP A 19 35.856 2.186 7.569 1.00 0.00 H new ATOM 0 HB3 TRP A 19 35.594 3.902 7.807 1.00 0.00 H new ATOM 0 HD1 TRP A 19 34.088 0.671 8.701 1.00 0.00 H new ATOM 0 HE1 TRP A 19 31.666 0.932 9.570 1.00 0.00 H new ATOM 0 HE3 TRP A 19 33.254 5.471 7.160 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 29.698 2.943 9.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 31.067 6.499 7.632 1.00 0.00 H new ATOM 0 HH2 TRP A 19 29.315 5.250 8.824 1.00 0.00 H new ATOM 279 N ALA A 20 37.324 3.237 4.921 1.00 0.00 N ATOM 280 CA ALA A 20 38.539 3.849 4.391 1.00 0.00 C ATOM 281 C ALA A 20 38.454 4.002 2.868 1.00 0.00 C ATOM 282 O ALA A 20 39.415 3.715 2.150 1.00 0.00 O ATOM 283 CB ALA A 20 39.757 3.021 4.782 1.00 0.00 C ATOM 0 H ALA A 20 37.347 2.218 4.950 1.00 0.00 H new ATOM 0 HA ALA A 20 38.641 4.845 4.822 1.00 0.00 H new ATOM 0 HB1 ALA A 20 40.657 3.487 4.381 1.00 0.00 H new ATOM 0 HB2 ALA A 20 39.828 2.969 5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 20 39.658 2.014 4.376 1.00 0.00 H new ATOM 289 N SER A 21 37.295 4.456 2.380 1.00 0.00 N ATOM 290 CA SER A 21 37.080 4.648 0.947 1.00 0.00 C ATOM 291 C SER A 21 37.317 6.104 0.551 1.00 0.00 C ATOM 292 O SER A 21 36.716 7.000 1.183 1.00 0.00 O ATOM 293 CB SER A 21 35.660 4.214 0.556 1.00 0.00 C ATOM 294 OG SER A 21 35.345 4.605 -0.771 1.00 0.00 O ATOM 295 OXT SER A 21 38.106 6.337 -0.390 1.00 0.00 O1- ATOM 0 H SER A 21 36.491 4.697 2.960 1.00 0.00 H new ATOM 0 HA SER A 21 37.797 4.027 0.410 1.00 0.00 H new ATOM 0 HB2 SER A 21 35.570 3.132 0.649 1.00 0.00 H new ATOM 0 HB3 SER A 21 34.941 4.654 1.247 1.00 0.00 H new ATOM 0 HG SER A 21 36.094 4.386 -1.363 1.00 0.00 H new TER 301 SER A 21