USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 242 hydrogens (2 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 ALA N :NH3+ -121:sc= -0.703 (180deg=-2.69!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 ASN :FLIP amide:sc= 0.678 F(o=-4.8!,f=0.68) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 25.141 -1.527 10.876 1.00 0.00 N ATOM 2 CA ALA A 1 23.750 -1.187 10.464 1.00 0.00 C ATOM 3 C ALA A 1 23.777 -0.017 9.463 1.00 0.00 C ATOM 4 O ALA A 1 23.359 1.073 9.801 1.00 0.00 O ATOM 5 CB ALA A 1 22.944 -0.779 11.700 1.00 0.00 C ATOM 0 H1 ALA A 1 25.342 -2.518 10.634 1.00 0.00 H new ATOM 0 H2 ALA A 1 25.812 -0.906 10.379 1.00 0.00 H new ATOM 0 H3 ALA A 1 25.241 -1.394 11.903 1.00 0.00 H new ATOM 0 HA ALA A 1 23.288 -2.055 9.992 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.925 -0.529 11.404 1.00 0.00 H new ATOM 0 HB2 ALA A 1 22.923 -1.606 12.410 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.409 0.089 12.167 1.00 0.00 H new ATOM 13 N PRO A 2 24.268 -0.256 8.258 1.00 0.00 N ATOM 14 CA PRO A 2 24.336 0.811 7.238 1.00 0.00 C ATOM 15 C PRO A 2 22.915 1.293 6.900 1.00 0.00 C ATOM 16 O PRO A 2 22.664 2.476 6.777 1.00 0.00 O ATOM 17 CB PRO A 2 25.040 0.156 6.013 1.00 0.00 C ATOM 18 CG PRO A 2 25.368 -1.323 6.399 1.00 0.00 C ATOM 19 CD PRO A 2 24.787 -1.574 7.817 1.00 0.00 C ATOM 0 HA PRO A 2 24.885 1.691 7.573 1.00 0.00 H new ATOM 0 HB2 PRO A 2 24.394 0.190 5.136 1.00 0.00 H new ATOM 0 HB3 PRO A 2 25.951 0.698 5.759 1.00 0.00 H new ATOM 0 HG2 PRO A 2 24.931 -2.014 5.678 1.00 0.00 H new ATOM 0 HG3 PRO A 2 26.445 -1.492 6.390 1.00 0.00 H new ATOM 0 HD2 PRO A 2 23.995 -2.322 7.792 1.00 0.00 H new ATOM 0 HD3 PRO A 2 25.554 -1.944 8.498 1.00 0.00 H new ATOM 27 N GLY A 3 21.989 0.384 6.751 1.00 0.00 N ATOM 28 CA GLY A 3 20.590 0.787 6.423 1.00 0.00 C ATOM 29 C GLY A 3 20.526 1.291 4.980 1.00 0.00 C ATOM 30 O GLY A 3 19.462 1.512 4.436 1.00 0.00 O ATOM 0 H GLY A 3 22.141 -0.621 6.842 1.00 0.00 H new ATOM 0 HA2 GLY A 3 19.917 -0.060 6.553 1.00 0.00 H new ATOM 0 HA3 GLY A 3 20.256 1.567 7.107 1.00 0.00 H new ATOM 34 N ALA A 4 21.657 1.473 4.354 1.00 0.00 N ATOM 35 CA ALA A 4 21.660 1.961 2.945 1.00 0.00 C ATOM 36 C ALA A 4 21.070 0.882 2.033 1.00 0.00 C ATOM 37 O ALA A 4 21.015 1.039 0.830 1.00 0.00 O ATOM 38 CB ALA A 4 23.095 2.266 2.514 1.00 0.00 C ATOM 0 H ALA A 4 22.579 1.305 4.757 1.00 0.00 H new ATOM 0 HA ALA A 4 21.060 2.868 2.872 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.098 2.623 1.484 1.00 0.00 H new ATOM 0 HB2 ALA A 4 23.515 3.033 3.165 1.00 0.00 H new ATOM 0 HB3 ALA A 4 23.697 1.360 2.586 1.00 0.00 H new ATOM 44 N LEU A 5 20.628 -0.214 2.610 1.00 0.00 N ATOM 45 CA LEU A 5 20.030 -1.341 1.813 1.00 0.00 C ATOM 46 C LEU A 5 18.645 -1.690 2.399 1.00 0.00 C ATOM 47 O LEU A 5 18.534 -2.649 3.137 1.00 0.00 O ATOM 48 CB LEU A 5 20.938 -2.578 1.932 1.00 0.00 C ATOM 49 CG LEU A 5 22.388 -2.233 1.540 1.00 0.00 C ATOM 50 CD1 LEU A 5 23.286 -3.444 1.834 1.00 0.00 C ATOM 51 CD2 LEU A 5 22.477 -1.882 0.038 1.00 0.00 C ATOM 0 H LEU A 5 20.656 -0.379 3.616 1.00 0.00 H new ATOM 0 HA LEU A 5 19.934 -1.044 0.769 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.913 -2.956 2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.562 -3.374 1.289 1.00 0.00 H new ATOM 0 HG LEU A 5 22.716 -1.370 2.119 1.00 0.00 H new ATOM 0 HD11 LEU A 5 24.315 -3.209 1.560 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.239 -3.682 2.897 1.00 0.00 H new ATOM 0 HD13 LEU A 5 22.942 -4.301 1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.509 -1.641 -0.219 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.145 -2.734 -0.555 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.841 -1.023 -0.173 1.00 0.00 H new ATOM 63 N PRO A 6 17.618 -0.915 2.080 1.00 0.00 N ATOM 64 CA PRO A 6 16.270 -1.189 2.617 1.00 0.00 C ATOM 65 C PRO A 6 15.836 -2.616 2.240 1.00 0.00 C ATOM 66 O PRO A 6 16.315 -3.189 1.281 1.00 0.00 O ATOM 67 CB PRO A 6 15.353 -0.105 1.981 1.00 0.00 C ATOM 68 CG PRO A 6 16.287 0.902 1.235 1.00 0.00 C ATOM 69 CD PRO A 6 17.700 0.266 1.184 1.00 0.00 C ATOM 0 HA PRO A 6 16.226 -1.141 3.705 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.643 -0.558 1.289 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.770 0.405 2.748 1.00 0.00 H new ATOM 0 HG2 PRO A 6 15.916 1.097 0.229 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.315 1.859 1.756 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.966 -0.026 0.168 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.462 0.968 1.523 1.00 0.00 H new ATOM 77 N THR A 7 14.929 -3.188 2.994 1.00 0.00 N ATOM 78 CA THR A 7 14.449 -4.580 2.703 1.00 0.00 C ATOM 79 C THR A 7 12.972 -4.690 3.087 1.00 0.00 C ATOM 80 O THR A 7 12.476 -5.760 3.379 1.00 0.00 O ATOM 81 CB THR A 7 15.257 -5.586 3.529 1.00 0.00 C ATOM 82 OG1 THR A 7 14.908 -5.456 4.900 1.00 0.00 O ATOM 83 CG2 THR A 7 16.757 -5.323 3.359 1.00 0.00 C ATOM 0 H THR A 7 14.496 -2.748 3.806 1.00 0.00 H new ATOM 0 HA THR A 7 14.576 -4.794 1.642 1.00 0.00 H new ATOM 0 HB THR A 7 15.031 -6.595 3.184 1.00 0.00 H new ATOM 0 HG1 THR A 7 15.422 -6.099 5.431 1.00 0.00 H new ATOM 0 HG21 THR A 7 17.322 -6.044 3.950 1.00 0.00 H new ATOM 0 HG22 THR A 7 17.027 -5.425 2.308 1.00 0.00 H new ATOM 0 HG23 THR A 7 16.990 -4.314 3.698 1.00 0.00 H new ATOM 91 N TYR A 8 12.265 -3.588 3.094 1.00 0.00 N ATOM 92 CA TYR A 8 10.814 -3.614 3.466 1.00 0.00 C ATOM 93 C TYR A 8 10.090 -2.487 2.714 1.00 0.00 C ATOM 94 O TYR A 8 9.074 -1.982 3.148 1.00 0.00 O ATOM 95 CB TYR A 8 10.678 -3.423 4.995 1.00 0.00 C ATOM 96 CG TYR A 8 11.756 -2.468 5.496 1.00 0.00 C ATOM 97 CD1 TYR A 8 11.708 -1.114 5.137 1.00 0.00 C ATOM 98 CD2 TYR A 8 12.801 -2.933 6.316 1.00 0.00 C ATOM 99 CE1 TYR A 8 12.695 -0.231 5.592 1.00 0.00 C ATOM 100 CE2 TYR A 8 13.785 -2.047 6.769 1.00 0.00 C ATOM 101 CZ TYR A 8 13.731 -0.697 6.408 1.00 0.00 C ATOM 102 OH TYR A 8 14.703 0.176 6.855 1.00 0.00 O ATOM 0 H TYR A 8 12.631 -2.666 2.857 1.00 0.00 H new ATOM 0 HA TYR A 8 10.367 -4.570 3.192 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.690 -3.029 5.235 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.768 -4.385 5.500 1.00 0.00 H new ATOM 0 HD1 TYR A 8 10.908 -0.751 4.508 1.00 0.00 H new ATOM 0 HD2 TYR A 8 12.844 -3.975 6.596 1.00 0.00 H new ATOM 0 HE1 TYR A 8 12.656 0.811 5.312 1.00 0.00 H new ATOM 0 HE2 TYR A 8 14.586 -2.406 7.398 1.00 0.00 H new ATOM 0 HH TYR A 8 15.348 -0.309 7.411 1.00 0.00 H new ATOM 112 N TRP A 9 10.613 -2.090 1.589 1.00 0.00 N ATOM 113 CA TRP A 9 9.980 -1.002 0.783 1.00 0.00 C ATOM 114 C TRP A 9 8.793 -1.550 -0.054 1.00 0.00 C ATOM 115 O TRP A 9 7.772 -0.898 -0.130 1.00 0.00 O ATOM 116 CB TRP A 9 11.064 -0.374 -0.149 1.00 0.00 C ATOM 117 CG TRP A 9 11.231 1.089 0.138 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.942 1.600 1.166 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.680 2.223 -0.582 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.873 2.981 1.111 1.00 0.00 N ATOM 121 CE2 TRP A 9 11.108 3.410 0.053 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.863 2.337 -1.717 1.00 0.00 C ATOM 123 CZ2 TRP A 9 10.741 4.665 -0.417 1.00 0.00 C ATOM 124 CZ3 TRP A 9 9.489 3.603 -2.196 1.00 0.00 C ATOM 125 CH2 TRP A 9 9.930 4.764 -1.543 1.00 0.00 C ATOM 0 H TRP A 9 11.466 -2.477 1.185 1.00 0.00 H new ATOM 0 HA TRP A 9 9.583 -0.240 1.453 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.015 -0.888 -0.006 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.779 -0.514 -1.192 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.476 1.026 1.908 1.00 0.00 H new ATOM 0 HE1 TRP A 9 12.333 3.604 1.774 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.520 1.447 -2.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 11.083 5.557 0.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 8.860 3.683 -3.070 1.00 0.00 H new ATOM 0 HH2 TRP A 9 9.640 5.735 -1.915 1.00 0.00 H new ATOM 136 N PRO A 10 8.949 -2.699 -0.693 1.00 0.00 N ATOM 137 CA PRO A 10 7.872 -3.250 -1.543 1.00 0.00 C ATOM 138 C PRO A 10 6.539 -3.333 -0.777 1.00 0.00 C ATOM 139 O PRO A 10 5.501 -2.995 -1.315 1.00 0.00 O ATOM 140 CB PRO A 10 8.397 -4.642 -1.990 1.00 0.00 C ATOM 141 CG PRO A 10 9.927 -4.642 -1.699 1.00 0.00 C ATOM 142 CD PRO A 10 10.171 -3.541 -0.637 1.00 0.00 C ATOM 0 HA PRO A 10 7.652 -2.617 -2.403 1.00 0.00 H new ATOM 0 HB2 PRO A 10 7.897 -5.441 -1.443 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.202 -4.810 -3.049 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.252 -5.615 -1.331 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.495 -4.438 -2.607 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.313 -3.970 0.355 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.065 -2.960 -0.864 1.00 0.00 H new ATOM 150 N TRP A 11 6.540 -3.765 0.462 1.00 0.00 N ATOM 151 CA TRP A 11 5.247 -3.835 1.206 1.00 0.00 C ATOM 152 C TRP A 11 4.784 -2.398 1.504 1.00 0.00 C ATOM 153 O TRP A 11 3.609 -2.108 1.540 1.00 0.00 O ATOM 154 CB TRP A 11 5.432 -4.648 2.514 1.00 0.00 C ATOM 155 CG TRP A 11 5.908 -3.759 3.613 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.182 -3.634 4.030 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.117 -2.847 4.413 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.224 -2.687 5.037 1.00 0.00 N ATOM 159 CE2 TRP A 11 5.969 -2.178 5.313 1.00 0.00 C ATOM 160 CE3 TRP A 11 3.749 -2.543 4.442 1.00 0.00 C ATOM 161 CZ2 TRP A 11 5.475 -1.231 6.211 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.255 -1.596 5.345 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.115 -0.940 6.227 1.00 0.00 C ATOM 0 H TRP A 11 7.365 -4.067 0.981 1.00 0.00 H new ATOM 0 HA TRP A 11 4.489 -4.341 0.609 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.488 -5.114 2.797 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.149 -5.453 2.352 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.029 -4.181 3.643 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.077 -2.399 5.517 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.073 -3.042 3.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.146 -0.726 6.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.199 -1.370 5.360 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.726 -0.209 6.920 1.00 0.00 H new ATOM 174 N LEU A 12 5.720 -1.509 1.735 1.00 0.00 N ATOM 175 CA LEU A 12 5.363 -0.091 2.048 1.00 0.00 C ATOM 176 C LEU A 12 4.806 0.581 0.792 1.00 0.00 C ATOM 177 O LEU A 12 3.748 1.177 0.817 1.00 0.00 O ATOM 178 CB LEU A 12 6.619 0.650 2.538 1.00 0.00 C ATOM 179 CG LEU A 12 6.289 2.104 2.950 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.366 2.136 4.192 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.604 2.837 3.262 1.00 0.00 C ATOM 0 H LEU A 12 6.721 -1.707 1.720 1.00 0.00 H new ATOM 0 HA LEU A 12 4.604 -0.061 2.830 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.050 0.118 3.386 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.372 0.655 1.750 1.00 0.00 H new ATOM 0 HG LEU A 12 5.765 2.595 2.130 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.151 3.171 4.459 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.434 1.618 3.966 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.862 1.642 5.027 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.387 3.864 3.554 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.119 2.329 4.077 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.239 2.838 2.376 1.00 0.00 H new ATOM 193 N CYS A 13 5.500 0.484 -0.314 1.00 0.00 N ATOM 194 CA CYS A 13 4.988 1.110 -1.568 1.00 0.00 C ATOM 195 C CYS A 13 3.583 0.575 -1.836 1.00 0.00 C ATOM 196 O CYS A 13 2.672 1.309 -2.174 1.00 0.00 O ATOM 197 CB CYS A 13 5.907 0.750 -2.738 1.00 0.00 C ATOM 198 SG CYS A 13 5.341 1.597 -4.234 1.00 0.00 S ATOM 0 H CYS A 13 6.394 0.001 -0.402 1.00 0.00 H new ATOM 0 HA CYS A 13 4.963 2.194 -1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.933 1.039 -2.510 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.907 -0.329 -2.896 1.00 0.00 H new ATOM 0 HG CYS A 13 6.123 1.293 -5.227 1.00 0.00 H new ATOM 204 N ALA A 14 3.400 -0.703 -1.656 1.00 0.00 N ATOM 205 CA ALA A 14 2.056 -1.297 -1.864 1.00 0.00 C ATOM 206 C ALA A 14 1.119 -0.765 -0.781 1.00 0.00 C ATOM 207 O ALA A 14 -0.024 -0.474 -1.027 1.00 0.00 O ATOM 208 CB ALA A 14 2.152 -2.822 -1.758 1.00 0.00 C ATOM 0 H ALA A 14 4.126 -1.361 -1.373 1.00 0.00 H new ATOM 0 HA ALA A 14 1.675 -1.032 -2.850 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.166 -3.260 -1.910 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.837 -3.197 -2.518 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.522 -3.095 -0.770 1.00 0.00 H new ATOM 214 N ALA A 15 1.606 -0.633 0.420 1.00 0.00 N ATOM 215 CA ALA A 15 0.750 -0.117 1.526 1.00 0.00 C ATOM 216 C ALA A 15 0.240 1.281 1.168 1.00 0.00 C ATOM 217 O ALA A 15 -0.819 1.696 1.596 1.00 0.00 O ATOM 218 CB ALA A 15 1.575 -0.052 2.817 1.00 0.00 C ATOM 0 H ALA A 15 2.564 -0.861 0.686 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.101 -0.783 1.672 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.952 0.325 3.628 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.935 -1.049 3.069 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.425 0.615 2.672 1.00 0.00 H new ATOM 224 N ALA A 16 0.994 2.014 0.396 1.00 0.00 N ATOM 225 CA ALA A 16 0.567 3.394 0.016 1.00 0.00 C ATOM 226 C ALA A 16 -0.629 3.332 -0.938 1.00 0.00 C ATOM 227 O ALA A 16 -1.657 3.930 -0.692 1.00 0.00 O ATOM 228 CB ALA A 16 1.731 4.110 -0.671 1.00 0.00 C ATOM 0 H ALA A 16 1.890 1.717 0.010 1.00 0.00 H new ATOM 0 HA ALA A 16 0.275 3.939 0.914 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.424 5.118 -0.950 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.579 4.165 0.012 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.021 3.558 -1.565 1.00 0.00 H new ATOM 234 N GLN A 17 -0.508 2.622 -2.028 1.00 0.00 N ATOM 235 CA GLN A 17 -1.647 2.537 -2.990 1.00 0.00 C ATOM 236 C GLN A 17 -2.773 1.712 -2.371 1.00 0.00 C ATOM 237 O GLN A 17 -3.927 2.083 -2.419 1.00 0.00 O ATOM 238 CB GLN A 17 -1.176 1.870 -4.285 1.00 0.00 C ATOM 239 CG GLN A 17 -0.038 2.691 -4.895 1.00 0.00 C ATOM 240 CD GLN A 17 0.534 1.951 -6.105 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.420 2.413 -7.224 1.00 0.00 O ATOM 242 NE2 GLN A 17 1.149 0.815 -5.928 1.00 0.00 N ATOM 0 H GLN A 17 0.326 2.099 -2.294 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.010 3.540 -3.212 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.838 0.854 -4.081 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.004 1.795 -4.990 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.404 3.673 -5.196 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.744 2.856 -4.153 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.245 0.428 -4.989 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.535 0.314 -6.728 1.00 0.00 H new ATOM 251 N VAL A 18 -2.442 0.600 -1.775 1.00 0.00 N ATOM 252 CA VAL A 18 -3.484 -0.253 -1.132 1.00 0.00 C ATOM 253 C VAL A 18 -4.279 0.606 -0.140 1.00 0.00 C ATOM 254 O VAL A 18 -5.452 0.386 0.087 1.00 0.00 O ATOM 255 CB VAL A 18 -2.790 -1.430 -0.409 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.798 -2.194 0.469 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.196 -2.389 -1.456 1.00 0.00 C ATOM 0 H VAL A 18 -1.489 0.243 -1.705 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.170 -0.656 -1.877 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.999 -1.035 0.228 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.292 -3.019 0.970 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.216 -1.518 1.215 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.600 -2.586 -0.156 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.705 -3.221 -0.951 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.993 -2.771 -2.093 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.468 -1.855 -2.067 1.00 0.00 H new ATOM 267 N ALA A 19 -3.650 1.595 0.439 1.00 0.00 N ATOM 268 CA ALA A 19 -4.367 2.479 1.400 1.00 0.00 C ATOM 269 C ALA A 19 -5.330 3.384 0.627 1.00 0.00 C ATOM 270 O ALA A 19 -6.410 3.696 1.089 1.00 0.00 O ATOM 271 CB ALA A 19 -3.354 3.342 2.156 1.00 0.00 C ATOM 0 H ALA A 19 -2.669 1.828 0.286 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.925 1.870 2.112 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.880 3.988 2.859 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.663 2.699 2.701 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.797 3.954 1.447 1.00 0.00 H new ATOM 277 N ALA A 20 -4.948 3.809 -0.552 1.00 0.00 N ATOM 278 CA ALA A 20 -5.840 4.697 -1.355 1.00 0.00 C ATOM 279 C ALA A 20 -6.987 3.874 -1.950 1.00 0.00 C ATOM 280 O ALA A 20 -8.144 4.224 -1.823 1.00 0.00 O ATOM 281 CB ALA A 20 -5.033 5.333 -2.490 1.00 0.00 C ATOM 0 H ALA A 20 -4.057 3.579 -0.992 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.249 5.476 -0.711 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.682 5.982 -3.078 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.216 5.920 -2.071 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.626 4.550 -3.130 1.00 0.00 H new ATOM 287 N LEU A 21 -6.675 2.788 -2.602 1.00 0.00 N ATOM 288 CA LEU A 21 -7.746 1.947 -3.210 1.00 0.00 C ATOM 289 C LEU A 21 -8.649 1.401 -2.100 1.00 0.00 C ATOM 290 O LEU A 21 -9.852 1.515 -2.162 1.00 0.00 O ATOM 291 CB LEU A 21 -7.092 0.792 -3.991 1.00 0.00 C ATOM 292 CG LEU A 21 -8.144 -0.230 -4.479 1.00 0.00 C ATOM 293 CD1 LEU A 21 -9.279 0.475 -5.246 1.00 0.00 C ATOM 294 CD2 LEU A 21 -7.454 -1.249 -5.399 1.00 0.00 C ATOM 0 H LEU A 21 -5.724 2.446 -2.740 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.352 2.541 -3.895 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.548 1.192 -4.847 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.362 0.289 -3.356 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.578 -0.734 -3.616 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.007 -0.265 -5.579 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.768 1.196 -4.591 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.866 0.993 -6.111 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.186 -1.976 -5.750 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.018 -0.731 -6.253 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.668 -1.764 -4.847 1.00 0.00 H new ATOM 306 N ALA A 22 -8.083 0.804 -1.088 1.00 0.00 N ATOM 307 CA ALA A 22 -8.917 0.248 0.019 1.00 0.00 C ATOM 308 C ALA A 22 -9.876 1.321 0.550 1.00 0.00 C ATOM 309 O ALA A 22 -10.997 1.034 0.918 1.00 0.00 O ATOM 310 CB ALA A 22 -8.003 -0.222 1.154 1.00 0.00 C ATOM 0 H ALA A 22 -7.077 0.676 -0.978 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.499 -0.592 -0.361 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.608 -0.629 1.964 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.329 -0.994 0.782 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.420 0.621 1.525 1.00 0.00 H new ATOM 316 N ALA A 23 -9.444 2.552 0.592 1.00 0.00 N ATOM 317 CA ALA A 23 -10.331 3.640 1.102 1.00 0.00 C ATOM 318 C ALA A 23 -11.549 3.788 0.187 1.00 0.00 C ATOM 319 O ALA A 23 -12.678 3.792 0.633 1.00 0.00 O ATOM 320 CB ALA A 23 -9.554 4.958 1.131 1.00 0.00 C ATOM 0 H ALA A 23 -8.516 2.853 0.296 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.666 3.389 2.109 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.200 5.753 1.503 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.689 4.856 1.787 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.218 5.205 0.124 1.00 0.00 H new ATOM 326 N TRP A 24 -11.327 3.911 -1.091 1.00 0.00 N ATOM 327 CA TRP A 24 -12.459 4.058 -2.040 1.00 0.00 C ATOM 328 C TRP A 24 -13.269 2.762 -2.065 1.00 0.00 C ATOM 329 O TRP A 24 -14.467 2.749 -1.867 1.00 0.00 O ATOM 330 CB TRP A 24 -11.882 4.330 -3.428 1.00 0.00 C ATOM 331 CG TRP A 24 -12.993 4.540 -4.392 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.560 5.722 -4.644 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.677 3.569 -5.221 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.551 5.558 -5.595 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.661 4.238 -5.983 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.532 2.191 -5.383 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.477 3.553 -6.882 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.350 1.490 -6.284 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.321 2.172 -7.035 1.00 0.00 C ATOM 0 H TRP A 24 -10.402 3.916 -1.520 1.00 0.00 H new ATOM 0 HA TRP A 24 -13.110 4.878 -1.735 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.239 5.209 -3.400 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.263 3.492 -3.747 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -13.288 6.658 -4.179 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -15.127 6.316 -5.962 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.785 1.660 -4.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -16.223 4.084 -7.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.232 0.423 -6.400 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.946 1.631 -7.730 1.00 0.00 H new ATOM 350 N LEU A 25 -12.601 1.676 -2.309 1.00 0.00 N ATOM 351 CA LEU A 25 -13.271 0.346 -2.361 1.00 0.00 C ATOM 352 C LEU A 25 -14.072 0.115 -1.077 1.00 0.00 C ATOM 353 O LEU A 25 -15.120 -0.500 -1.094 1.00 0.00 O ATOM 354 CB LEU A 25 -12.186 -0.730 -2.513 1.00 0.00 C ATOM 355 CG LEU A 25 -12.801 -2.173 -2.448 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.138 -3.081 -3.496 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.576 -2.801 -1.059 1.00 0.00 C ATOM 0 H LEU A 25 -11.596 1.650 -2.479 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.960 0.301 -3.204 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.668 -0.596 -3.463 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.442 -0.613 -1.725 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.870 -2.086 -2.644 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.573 -4.079 -3.441 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.302 -2.668 -4.491 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.067 -3.141 -3.300 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.010 -3.800 -1.037 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.507 -2.865 -0.858 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.052 -2.182 -0.298 1.00 0.00 H new ATOM 369 N LEU A 26 -13.596 0.606 0.036 1.00 0.00 N ATOM 370 CA LEU A 26 -14.348 0.415 1.310 1.00 0.00 C ATOM 371 C LEU A 26 -15.732 1.059 1.150 1.00 0.00 C ATOM 372 O LEU A 26 -16.679 0.696 1.819 1.00 0.00 O ATOM 373 CB LEU A 26 -13.566 1.081 2.479 1.00 0.00 C ATOM 374 CG LEU A 26 -12.651 0.055 3.209 1.00 0.00 C ATOM 375 CD1 LEU A 26 -11.553 0.794 3.988 1.00 0.00 C ATOM 376 CD2 LEU A 26 -13.468 -0.788 4.207 1.00 0.00 C ATOM 0 H LEU A 26 -12.724 1.128 0.118 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.462 -0.645 1.535 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.960 1.901 2.093 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.270 1.513 3.190 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.208 -0.597 2.456 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.917 0.069 4.496 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -10.951 1.384 3.297 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.011 1.454 4.725 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.810 -1.499 4.707 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.924 -0.133 4.949 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -14.248 -1.330 3.672 1.00 0.00 H new ATOM 388 N GLY A 27 -15.850 2.010 0.265 1.00 0.00 N ATOM 389 CA GLY A 27 -17.169 2.673 0.058 1.00 0.00 C ATOM 390 C GLY A 27 -18.162 1.650 -0.491 1.00 0.00 C ATOM 391 O GLY A 27 -19.317 1.626 -0.114 1.00 0.00 O ATOM 0 H GLY A 27 -15.092 2.356 -0.323 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.535 3.085 0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.066 3.507 -0.636 1.00 0.00 H new ATOM 395 N ARG A 28 -17.719 0.799 -1.375 1.00 0.00 N ATOM 396 CA ARG A 28 -18.630 -0.230 -1.949 1.00 0.00 C ATOM 397 C ARG A 28 -18.983 -1.258 -0.872 1.00 0.00 C ATOM 398 O ARG A 28 -19.637 -0.954 0.107 1.00 0.00 O ATOM 399 CB ARG A 28 -17.932 -0.936 -3.117 1.00 0.00 C ATOM 400 CG ARG A 28 -17.587 0.074 -4.218 1.00 0.00 C ATOM 401 CD ARG A 28 -17.154 -0.677 -5.492 1.00 0.00 C ATOM 402 NE ARG A 28 -16.318 -1.857 -5.114 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.739 -2.596 -6.034 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.895 -2.330 -7.307 1.00 0.00 N ATOM 405 NH2 ARG A 28 -15.002 -3.617 -5.681 1.00 0.00 N ATOM 0 H ARG A 28 -16.761 0.772 -1.726 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.541 0.251 -2.306 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.024 -1.425 -2.765 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.579 -1.716 -3.519 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.451 0.704 -4.431 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.786 0.733 -3.883 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -18.031 -1.003 -6.051 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.589 -0.012 -6.145 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.195 -2.092 -4.129 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.472 -1.540 -7.596 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.439 -2.913 -8.009 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.877 -3.839 -4.693 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.552 -4.192 -6.393 1.00 0.00 H new ATOM 419 N ARG A 29 -18.555 -2.474 -1.057 1.00 0.00 N ATOM 420 CA ARG A 29 -18.848 -3.549 -0.072 1.00 0.00 C ATOM 421 C ARG A 29 -20.360 -3.676 0.091 1.00 0.00 C ATOM 422 O ARG A 29 -20.854 -4.280 1.022 1.00 0.00 O ATOM 423 CB ARG A 29 -18.189 -3.222 1.275 1.00 0.00 C ATOM 424 CG ARG A 29 -16.740 -2.768 1.047 1.00 0.00 C ATOM 425 CD ARG A 29 -15.937 -3.856 0.301 1.00 0.00 C ATOM 426 NE ARG A 29 -16.220 -3.781 -1.164 1.00 0.00 N ATOM 427 CZ ARG A 29 -15.676 -4.632 -2.001 1.00 0.00 C ATOM 428 NH1 ARG A 29 -14.863 -5.567 -1.579 1.00 0.00 N ATOM 429 NH2 ARG A 29 -15.947 -4.544 -3.275 1.00 0.00 N ATOM 0 H ARG A 29 -18.005 -2.773 -1.863 1.00 0.00 H new ATOM 0 HA ARG A 29 -18.443 -4.496 -0.430 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -18.750 -2.438 1.784 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -18.208 -4.099 1.922 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -16.730 -1.843 0.471 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -16.266 -2.552 2.005 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.871 -3.722 0.482 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.203 -4.842 0.682 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.845 -3.057 -1.519 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.644 -5.642 -0.586 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.449 -6.221 -2.243 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.578 -3.817 -3.613 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.528 -5.202 -3.932 1.00 0.00 H new ATOM 443 N ASN A 30 -21.095 -3.115 -0.830 1.00 0.00 N ATOM 444 CA ASN A 30 -22.588 -3.195 -0.775 1.00 0.00 C ATOM 445 C ASN A 30 -23.031 -4.458 -1.511 1.00 0.00 C ATOM 446 O ASN A 30 -24.129 -4.949 -1.334 1.00 0.00 O ATOM 447 CB ASN A 30 -23.192 -1.962 -1.458 1.00 0.00 C ATOM 448 CG ASN A 30 -22.735 -1.902 -2.919 1.00 0.00 C ATOM 449 OD1 ASN A 30 -21.463 -1.812 -3.191 1.00 0.00 O flip ATOM 450 ND2 ASN A 30 -23.548 -1.940 -3.821 1.00 0.00 N flip ATOM 0 H ASN A 30 -20.724 -2.599 -1.627 1.00 0.00 H new ATOM 0 HA ASN A 30 -22.925 -3.228 0.261 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -24.280 -2.004 -1.409 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -22.884 -1.057 -0.934 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -24.543 -2.010 -3.608 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -23.236 -1.902 -4.791 1.00 0.00 H new ATOM 457 N LEU A 31 -22.171 -4.984 -2.337 1.00 0.00 N ATOM 458 CA LEU A 31 -22.506 -6.216 -3.103 1.00 0.00 C ATOM 459 C LEU A 31 -22.546 -7.414 -2.152 1.00 0.00 C ATOM 460 O LEU A 31 -22.783 -8.531 -2.566 1.00 0.00 O ATOM 461 CB LEU A 31 -21.430 -6.436 -4.181 1.00 0.00 C ATOM 462 CG LEU A 31 -20.001 -6.555 -3.537 1.00 0.00 C ATOM 463 CD1 LEU A 31 -19.565 -8.028 -3.438 1.00 0.00 C ATOM 464 CD2 LEU A 31 -18.963 -5.797 -4.389 1.00 0.00 C ATOM 0 H LEU A 31 -21.240 -4.608 -2.516 1.00 0.00 H new ATOM 0 HA LEU A 31 -23.482 -6.109 -3.576 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -21.655 -7.341 -4.745 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -21.445 -5.608 -4.889 1.00 0.00 H new ATOM 0 HG LEU A 31 -20.054 -6.122 -2.538 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -18.573 -8.085 -2.989 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -20.275 -8.577 -2.819 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -19.538 -8.467 -4.435 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -17.979 -5.889 -3.930 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -18.936 -6.221 -5.393 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -19.239 -4.744 -4.447 1.00 0.00 H new HETATM 476 N NH2 A 32 -22.323 -7.226 -0.879 1.00 0.00 N TER 479 NH2 A 32