USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 255 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 Set 1.1: A 9 HIS :FLIP no HD1:sc= -9.33! C(o=-17!,f=-8.7!) USER MOD Set 1.2: A 28 SER OG : rot 99:sc= 0.635 USER MOD Single : A 1 LEU N :NH3+ -143:sc= -2.39! (180deg=-4.74!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -15:sc= 0.521 USER MOD Single : A 15 SER OG : rot 180:sc= 0.379 USER MOD Single : A 16 HIS : no HE2:sc= -0.0824 K(o=-0.082,f=-4.4!) USER MOD Single : A 19 LYS NZ :NH3+ -134:sc= -2.96! (180deg=-5.82!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN :FLIP amide:sc= -1.29 F(o=-3.3!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.631 2.372 -7.718 1.00 0.00 N ATOM 2 CA LEU A 1 1.654 1.794 -6.767 1.00 0.00 C ATOM 3 C LEU A 1 0.296 2.476 -6.922 1.00 0.00 C ATOM 4 O LEU A 1 0.221 3.701 -6.994 1.00 0.00 O ATOM 5 CB LEU A 1 2.168 1.973 -5.331 1.00 0.00 C ATOM 6 CG LEU A 1 3.446 1.207 -4.957 1.00 0.00 C ATOM 7 CD1 LEU A 1 3.309 -0.271 -5.287 1.00 0.00 C ATOM 8 CD2 LEU A 1 4.666 1.811 -5.638 1.00 0.00 C ATOM 0 H1 LEU A 1 3.256 1.620 -8.074 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.124 2.807 -8.515 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.201 3.095 -7.234 1.00 0.00 H new ATOM 0 HA LEU A 1 1.537 0.732 -6.980 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.346 3.035 -5.163 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.376 1.670 -4.646 1.00 0.00 H new ATOM 0 HG LEU A 1 3.589 1.298 -3.880 1.00 0.00 H new ATOM 0 HD11 LEU A 1 4.227 -0.792 -5.013 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.472 -0.692 -4.729 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.130 -0.390 -6.356 1.00 0.00 H new ATOM 0 HD21 LEU A 1 5.556 1.249 -5.355 1.00 0.00 H new ATOM 0 HD22 LEU A 1 4.538 1.768 -6.720 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.779 2.850 -5.328 1.00 0.00 H new ATOM 22 N PHE A 2 -0.769 1.677 -6.976 1.00 0.00 N ATOM 23 CA PHE A 2 -2.133 2.192 -7.131 1.00 0.00 C ATOM 24 C PHE A 2 -2.570 3.008 -5.910 1.00 0.00 C ATOM 25 O PHE A 2 -3.479 2.616 -5.177 1.00 0.00 O ATOM 26 CB PHE A 2 -3.105 1.033 -7.366 1.00 0.00 C ATOM 27 CG PHE A 2 -4.519 1.472 -7.631 1.00 0.00 C ATOM 28 CD1 PHE A 2 -4.808 2.325 -8.686 1.00 0.00 C ATOM 29 CD2 PHE A 2 -5.558 1.035 -6.824 1.00 0.00 C ATOM 30 CE1 PHE A 2 -6.106 2.731 -8.930 1.00 0.00 C ATOM 31 CE2 PHE A 2 -6.857 1.439 -7.065 1.00 0.00 C ATOM 32 CZ PHE A 2 -7.131 2.287 -8.119 1.00 0.00 C ATOM 0 H PHE A 2 -0.714 0.660 -6.914 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.145 2.856 -7.995 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -2.753 0.442 -8.211 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -3.095 0.380 -6.494 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -4.010 2.676 -9.324 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -5.350 0.371 -5.998 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -6.318 3.395 -9.755 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -7.658 1.091 -6.429 1.00 0.00 H new ATOM 0 HZ PHE A 2 -8.146 2.603 -8.309 1.00 0.00 H new ATOM 42 N CYS A 3 -1.912 4.137 -5.707 1.00 0.00 N ATOM 43 CA CYS A 3 -2.195 5.042 -4.591 1.00 0.00 C ATOM 44 C CYS A 3 -1.032 6.011 -4.403 1.00 0.00 C ATOM 45 O CYS A 3 -0.691 6.381 -3.282 1.00 0.00 O ATOM 46 CB CYS A 3 -2.427 4.250 -3.294 1.00 0.00 C ATOM 47 SG CYS A 3 -2.302 5.240 -1.764 1.00 0.00 S ATOM 0 H CYS A 3 -1.159 4.460 -6.314 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.101 5.603 -4.822 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.416 3.793 -3.335 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.702 3.438 -3.245 1.00 0.00 H new ATOM 52 N LYS A 4 -0.415 6.417 -5.507 1.00 0.00 N ATOM 53 CA LYS A 4 0.710 7.335 -5.449 1.00 0.00 C ATOM 54 C LYS A 4 1.583 7.006 -4.241 1.00 0.00 C ATOM 55 O LYS A 4 2.095 7.896 -3.559 1.00 0.00 O ATOM 56 CB LYS A 4 0.197 8.778 -5.374 1.00 0.00 C ATOM 57 CG LYS A 4 1.272 9.840 -5.560 1.00 0.00 C ATOM 58 CD LYS A 4 0.701 11.242 -5.401 1.00 0.00 C ATOM 59 CE LYS A 4 -0.396 11.523 -6.417 1.00 0.00 C ATOM 60 NZ LYS A 4 -0.973 12.882 -6.253 1.00 0.00 N ATOM 0 H LYS A 4 -0.676 6.125 -6.449 1.00 0.00 H new ATOM 0 HA LYS A 4 1.314 7.229 -6.350 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.570 8.918 -6.136 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.283 8.930 -4.407 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.068 9.685 -4.832 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.719 9.738 -6.549 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.302 11.360 -4.393 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.499 11.975 -5.516 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.008 11.420 -7.424 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.186 10.779 -6.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.716 13.032 -6.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.382 12.973 -5.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.225 13.594 -6.378 1.00 0.00 H new ATOM 74 N GLY A 5 1.739 5.716 -3.973 1.00 0.00 N ATOM 75 CA GLY A 5 2.537 5.298 -2.843 1.00 0.00 C ATOM 76 C GLY A 5 2.493 3.804 -2.589 1.00 0.00 C ATOM 77 O GLY A 5 3.530 3.188 -2.389 1.00 0.00 O ATOM 0 H GLY A 5 1.328 4.957 -4.517 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.571 5.600 -3.008 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.191 5.820 -1.951 1.00 0.00 H new ATOM 81 N GLY A 6 1.300 3.213 -2.580 1.00 0.00 N ATOM 82 CA GLY A 6 1.202 1.781 -2.319 1.00 0.00 C ATOM 83 C GLY A 6 -0.108 1.166 -2.773 1.00 0.00 C ATOM 84 O GLY A 6 -1.176 1.701 -2.506 1.00 0.00 O ATOM 0 H GLY A 6 0.412 3.688 -2.745 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.025 1.272 -2.821 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.324 1.606 -1.250 1.00 0.00 H new ATOM 88 N SER A 7 -0.025 0.024 -3.438 1.00 0.00 N ATOM 89 CA SER A 7 -1.209 -0.678 -3.907 1.00 0.00 C ATOM 90 C SER A 7 -2.179 -0.883 -2.751 1.00 0.00 C ATOM 91 O SER A 7 -1.902 -1.658 -1.840 1.00 0.00 O ATOM 92 CB SER A 7 -0.801 -2.026 -4.504 1.00 0.00 C ATOM 93 OG SER A 7 0.123 -2.694 -3.656 1.00 0.00 O ATOM 0 H SER A 7 0.855 -0.438 -3.666 1.00 0.00 H new ATOM 0 HA SER A 7 -1.703 -0.085 -4.676 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.685 -2.648 -4.648 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.355 -1.874 -5.487 1.00 0.00 H new ATOM 0 HG SER A 7 0.488 -2.059 -3.006 1.00 0.00 H new ATOM 99 N CYS A 8 -3.296 -0.177 -2.784 1.00 0.00 N ATOM 100 CA CYS A 8 -4.291 -0.271 -1.727 1.00 0.00 C ATOM 101 C CYS A 8 -4.615 -1.725 -1.381 1.00 0.00 C ATOM 102 O CYS A 8 -4.835 -2.562 -2.260 1.00 0.00 O ATOM 103 CB CYS A 8 -5.538 0.512 -2.124 1.00 0.00 C ATOM 104 SG CYS A 8 -5.249 2.308 -2.251 1.00 0.00 S ATOM 0 H CYS A 8 -3.538 0.470 -3.534 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.879 0.173 -0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.903 0.141 -3.082 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.323 0.328 -1.391 1.00 0.00 H new ATOM 109 N HIS A 9 -4.598 -2.004 -0.082 1.00 0.00 N ATOM 110 CA HIS A 9 -4.846 -3.334 0.464 1.00 0.00 C ATOM 111 C HIS A 9 -6.226 -3.868 0.088 1.00 0.00 C ATOM 112 O HIS A 9 -7.133 -3.913 0.918 1.00 0.00 O ATOM 113 CB HIS A 9 -4.676 -3.301 1.991 1.00 0.00 C ATOM 114 CG HIS A 9 -3.514 -4.098 2.511 1.00 0.00 C ATOM 115 ND1 HIS A 9 -2.252 -3.719 2.832 1.00 0.00 N flip ATOM 116 CD2 HIS A 9 -3.576 -5.454 2.761 1.00 0.00 C flip ATOM 117 CE1 HIS A 9 -1.590 -4.841 3.266 1.00 0.00 C flip ATOM 118 NE2 HIS A 9 -2.409 -5.871 3.215 1.00 0.00 N flip ATOM 0 H HIS A 9 -4.409 -1.301 0.633 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.117 -4.016 0.027 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.559 -2.265 2.307 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.590 -3.674 2.453 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.445 -6.077 2.609 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.562 -4.874 3.596 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -2.180 -6.829 3.481 1.00 0.00 H new ATOM 127 N PHE A 10 -6.366 -4.295 -1.159 1.00 0.00 N ATOM 128 CA PHE A 10 -7.617 -4.865 -1.650 1.00 0.00 C ATOM 129 C PHE A 10 -7.806 -6.270 -1.081 1.00 0.00 C ATOM 130 O PHE A 10 -8.192 -7.199 -1.793 1.00 0.00 O ATOM 131 CB PHE A 10 -7.614 -4.923 -3.184 1.00 0.00 C ATOM 132 CG PHE A 10 -7.957 -3.624 -3.861 1.00 0.00 C ATOM 133 CD1 PHE A 10 -7.673 -2.404 -3.265 1.00 0.00 C ATOM 134 CD2 PHE A 10 -8.567 -3.630 -5.105 1.00 0.00 C ATOM 135 CE1 PHE A 10 -7.993 -1.219 -3.900 1.00 0.00 C ATOM 136 CE2 PHE A 10 -8.888 -2.448 -5.741 1.00 0.00 C ATOM 137 CZ PHE A 10 -8.602 -1.241 -5.138 1.00 0.00 C ATOM 0 H PHE A 10 -5.622 -4.258 -1.856 1.00 0.00 H new ATOM 0 HA PHE A 10 -8.441 -4.230 -1.325 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.628 -5.243 -3.520 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -8.324 -5.684 -3.507 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.197 -2.380 -2.296 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.794 -4.571 -5.583 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.766 -0.275 -3.427 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -9.363 -2.468 -6.711 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.854 -0.315 -5.634 1.00 0.00 H new ATOM 147 N GLY A 11 -7.521 -6.424 0.202 1.00 0.00 N ATOM 148 CA GLY A 11 -7.653 -7.713 0.842 1.00 0.00 C ATOM 149 C GLY A 11 -6.862 -8.795 0.131 1.00 0.00 C ATOM 150 O GLY A 11 -7.294 -9.949 0.068 1.00 0.00 O ATOM 0 H GLY A 11 -7.199 -5.674 0.814 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.315 -7.639 1.875 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.705 -7.995 0.871 1.00 0.00 H new ATOM 154 N GLY A 12 -5.705 -8.427 -0.410 1.00 0.00 N ATOM 155 CA GLY A 12 -4.883 -9.394 -1.112 1.00 0.00 C ATOM 156 C GLY A 12 -3.491 -8.876 -1.424 1.00 0.00 C ATOM 157 O GLY A 12 -2.936 -9.172 -2.482 1.00 0.00 O ATOM 0 H GLY A 12 -5.324 -7.482 -0.375 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.801 -10.298 -0.509 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.377 -9.675 -2.042 1.00 0.00 H new ATOM 161 N CYS A 13 -2.913 -8.117 -0.504 1.00 0.00 N ATOM 162 CA CYS A 13 -1.567 -7.587 -0.694 1.00 0.00 C ATOM 163 C CYS A 13 -0.530 -8.589 -0.202 1.00 0.00 C ATOM 164 O CYS A 13 -0.651 -9.122 0.901 1.00 0.00 O ATOM 165 CB CYS A 13 -1.389 -6.255 0.037 1.00 0.00 C ATOM 166 SG CYS A 13 -2.248 -4.851 -0.747 1.00 0.00 S ATOM 0 H CYS A 13 -3.351 -7.854 0.379 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.423 -7.415 -1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.752 -6.363 1.059 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.325 -6.027 0.099 1.00 0.00 H new ATOM 171 N PRO A 14 0.505 -8.861 -1.009 1.00 0.00 N ATOM 172 CA PRO A 14 1.559 -9.805 -0.640 1.00 0.00 C ATOM 173 C PRO A 14 2.222 -9.431 0.683 1.00 0.00 C ATOM 174 O PRO A 14 2.470 -8.255 0.954 1.00 0.00 O ATOM 175 CB PRO A 14 2.568 -9.699 -1.788 1.00 0.00 C ATOM 176 CG PRO A 14 1.795 -9.150 -2.936 1.00 0.00 C ATOM 177 CD PRO A 14 0.732 -8.272 -2.342 1.00 0.00 C ATOM 0 HA PRO A 14 1.168 -10.813 -0.498 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.399 -9.045 -1.523 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.994 -10.673 -2.029 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.441 -8.581 -3.604 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.352 -9.952 -3.527 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.061 -7.235 -2.272 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.177 -8.279 -2.944 1.00 0.00 H new ATOM 185 N SER A 15 2.509 -10.432 1.500 1.00 0.00 N ATOM 186 CA SER A 15 3.150 -10.213 2.787 1.00 0.00 C ATOM 187 C SER A 15 2.434 -9.114 3.577 1.00 0.00 C ATOM 188 O SER A 15 1.203 -9.061 3.612 1.00 0.00 O ATOM 189 CB SER A 15 4.628 -9.857 2.577 1.00 0.00 C ATOM 190 OG SER A 15 5.300 -9.682 3.814 1.00 0.00 O ATOM 0 H SER A 15 2.307 -11.410 1.293 1.00 0.00 H new ATOM 0 HA SER A 15 3.087 -11.132 3.369 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.116 -10.646 2.005 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.703 -8.943 1.988 1.00 0.00 H new ATOM 0 HG SER A 15 6.239 -9.458 3.647 1.00 0.00 H new ATOM 196 N HIS A 16 3.211 -8.245 4.213 1.00 0.00 N ATOM 197 CA HIS A 16 2.669 -7.155 5.014 1.00 0.00 C ATOM 198 C HIS A 16 3.246 -5.822 4.560 1.00 0.00 C ATOM 199 O HIS A 16 3.674 -5.008 5.377 1.00 0.00 O ATOM 200 CB HIS A 16 2.996 -7.391 6.490 1.00 0.00 C ATOM 201 CG HIS A 16 4.468 -7.467 6.768 1.00 0.00 C ATOM 202 ND1 HIS A 16 5.304 -6.373 6.745 1.00 0.00 N ATOM 203 CD2 HIS A 16 5.257 -8.527 7.056 1.00 0.00 C ATOM 204 CE1 HIS A 16 6.537 -6.755 7.010 1.00 0.00 C ATOM 205 NE2 HIS A 16 6.537 -8.058 7.205 1.00 0.00 N ATOM 0 H HIS A 16 4.230 -8.276 4.188 1.00 0.00 H new ATOM 0 HA HIS A 16 1.587 -7.125 4.883 1.00 0.00 H new ATOM 0 HB2 HIS A 16 2.562 -6.586 7.084 1.00 0.00 H new ATOM 0 HB3 HIS A 16 2.524 -8.318 6.816 1.00 0.00 H new ATOM 0 HD1 HIS A 16 5.014 -5.414 6.552 1.00 0.00 H new ATOM 0 HD2 HIS A 16 4.938 -9.554 7.151 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.401 -6.109 7.059 1.00 0.00 H new ATOM 214 N LEU A 17 3.259 -5.616 3.250 1.00 0.00 N ATOM 215 CA LEU A 17 3.791 -4.392 2.662 1.00 0.00 C ATOM 216 C LEU A 17 3.476 -3.183 3.535 1.00 0.00 C ATOM 217 O LEU A 17 2.369 -3.059 4.066 1.00 0.00 O ATOM 218 CB LEU A 17 3.207 -4.181 1.266 1.00 0.00 C ATOM 219 CG LEU A 17 3.233 -5.407 0.353 1.00 0.00 C ATOM 220 CD1 LEU A 17 2.828 -5.027 -1.063 1.00 0.00 C ATOM 221 CD2 LEU A 17 4.607 -6.067 0.371 1.00 0.00 C ATOM 0 H LEU A 17 2.904 -6.287 2.568 1.00 0.00 H new ATOM 0 HA LEU A 17 4.874 -4.497 2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.174 -3.847 1.369 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.755 -3.375 0.779 1.00 0.00 H new ATOM 0 HG LEU A 17 2.510 -6.131 0.730 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.852 -5.912 -1.698 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.819 -4.614 -1.055 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.522 -4.282 -1.452 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.601 -6.937 -0.286 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.357 -5.356 0.025 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.847 -6.381 1.387 1.00 0.00 H new ATOM 233 N ILE A 18 4.453 -2.299 3.681 1.00 0.00 N ATOM 234 CA ILE A 18 4.285 -1.105 4.493 1.00 0.00 C ATOM 235 C ILE A 18 3.054 -0.316 4.065 1.00 0.00 C ATOM 236 O ILE A 18 2.861 -0.027 2.882 1.00 0.00 O ATOM 237 CB ILE A 18 5.528 -0.189 4.427 1.00 0.00 C ATOM 238 CG1 ILE A 18 5.922 0.090 2.973 1.00 0.00 C ATOM 239 CG2 ILE A 18 6.690 -0.815 5.186 1.00 0.00 C ATOM 240 CD1 ILE A 18 7.071 1.065 2.833 1.00 0.00 C ATOM 0 H ILE A 18 5.371 -2.388 3.246 1.00 0.00 H new ATOM 0 HA ILE A 18 4.155 -1.442 5.521 1.00 0.00 H new ATOM 0 HB ILE A 18 5.278 0.761 4.899 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.193 -0.850 2.492 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.056 0.483 2.440 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.558 -0.158 5.130 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.409 -0.957 6.230 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.937 -1.780 4.743 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.295 1.214 1.777 1.00 0.00 H new ATOM 0 HD12 ILE A 18 6.796 2.018 3.284 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.951 0.665 3.337 1.00 0.00 H new ATOM 252 N LYS A 19 2.231 0.032 5.041 1.00 0.00 N ATOM 253 CA LYS A 19 1.020 0.795 4.799 1.00 0.00 C ATOM 254 C LYS A 19 1.370 2.242 4.480 1.00 0.00 C ATOM 255 O LYS A 19 1.173 3.144 5.297 1.00 0.00 O ATOM 256 CB LYS A 19 0.090 0.711 6.013 1.00 0.00 C ATOM 257 CG LYS A 19 -1.109 1.648 5.946 1.00 0.00 C ATOM 258 CD LYS A 19 -2.096 1.399 7.077 1.00 0.00 C ATOM 259 CE LYS A 19 -1.458 1.576 8.448 1.00 0.00 C ATOM 260 NZ LYS A 19 -0.517 0.474 8.786 1.00 0.00 N ATOM 0 H LYS A 19 2.384 -0.206 6.021 1.00 0.00 H new ATOM 0 HA LYS A 19 0.497 0.372 3.941 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.269 -0.314 6.112 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.663 0.936 6.912 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.764 2.681 5.988 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.615 1.520 4.989 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.938 2.084 6.979 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.496 0.388 6.992 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.925 2.526 8.477 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.240 1.626 9.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.697 0.150 9.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.657 -0.317 8.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.462 0.818 8.711 1.00 0.00 H new ATOM 274 N VAL A 20 1.900 2.456 3.291 1.00 0.00 N ATOM 275 CA VAL A 20 2.284 3.788 2.853 1.00 0.00 C ATOM 276 C VAL A 20 1.055 4.599 2.447 1.00 0.00 C ATOM 277 O VAL A 20 1.027 5.222 1.386 1.00 0.00 O ATOM 278 CB VAL A 20 3.290 3.727 1.684 1.00 0.00 C ATOM 279 CG1 VAL A 20 4.642 3.223 2.172 1.00 0.00 C ATOM 280 CG2 VAL A 20 2.760 2.843 0.564 1.00 0.00 C ATOM 0 H VAL A 20 2.076 1.721 2.606 1.00 0.00 H new ATOM 0 HA VAL A 20 2.770 4.283 3.694 1.00 0.00 H new ATOM 0 HB VAL A 20 3.420 4.735 1.289 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.340 3.186 1.336 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.027 3.898 2.937 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.527 2.224 2.594 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.484 2.814 -0.250 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.599 1.834 0.943 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.817 3.248 0.196 1.00 0.00 H new ATOM 290 N GLY A 21 0.038 4.578 3.299 1.00 0.00 N ATOM 291 CA GLY A 21 -1.189 5.301 3.029 1.00 0.00 C ATOM 292 C GLY A 21 -2.381 4.373 2.994 1.00 0.00 C ATOM 293 O GLY A 21 -2.325 3.269 3.540 1.00 0.00 O ATOM 0 H GLY A 21 0.043 4.067 4.182 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.341 6.061 3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.104 5.822 2.075 1.00 0.00 H new ATOM 297 N SER A 22 -3.456 4.793 2.345 1.00 0.00 N ATOM 298 CA SER A 22 -4.648 3.966 2.250 1.00 0.00 C ATOM 299 C SER A 22 -5.723 4.627 1.407 1.00 0.00 C ATOM 300 O SER A 22 -5.971 5.828 1.522 1.00 0.00 O ATOM 301 CB SER A 22 -5.201 3.673 3.644 1.00 0.00 C ATOM 302 OG SER A 22 -5.295 4.860 4.415 1.00 0.00 O ATOM 0 H SER A 22 -3.527 5.697 1.878 1.00 0.00 H new ATOM 0 HA SER A 22 -4.361 3.033 1.765 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.185 3.212 3.559 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.556 2.956 4.151 1.00 0.00 H new ATOM 0 HG SER A 22 -5.653 4.646 5.302 1.00 0.00 H new ATOM 308 N CYS A 23 -6.376 3.827 0.580 1.00 0.00 N ATOM 309 CA CYS A 23 -7.454 4.324 -0.265 1.00 0.00 C ATOM 310 C CYS A 23 -8.587 4.847 0.612 1.00 0.00 C ATOM 311 O CYS A 23 -9.199 5.876 0.318 1.00 0.00 O ATOM 312 CB CYS A 23 -7.968 3.223 -1.203 1.00 0.00 C ATOM 313 SG CYS A 23 -7.053 3.074 -2.776 1.00 0.00 S ATOM 0 H CYS A 23 -6.180 2.832 0.474 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.070 5.136 -0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.922 2.268 -0.680 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -9.018 3.415 -1.425 1.00 0.00 H new ATOM 318 N PHE A 24 -8.853 4.129 1.697 1.00 0.00 N ATOM 319 CA PHE A 24 -9.902 4.502 2.637 1.00 0.00 C ATOM 320 C PHE A 24 -9.866 3.577 3.843 1.00 0.00 C ATOM 321 O PHE A 24 -10.852 2.916 4.174 1.00 0.00 O ATOM 322 CB PHE A 24 -11.277 4.448 1.971 1.00 0.00 C ATOM 323 CG PHE A 24 -12.406 4.826 2.891 1.00 0.00 C ATOM 324 CD1 PHE A 24 -12.318 5.958 3.685 1.00 0.00 C ATOM 325 CD2 PHE A 24 -13.550 4.049 2.964 1.00 0.00 C ATOM 326 CE1 PHE A 24 -13.348 6.307 4.534 1.00 0.00 C ATOM 327 CE2 PHE A 24 -14.586 4.395 3.811 1.00 0.00 C ATOM 328 CZ PHE A 24 -14.484 5.524 4.597 1.00 0.00 C ATOM 0 H PHE A 24 -8.351 3.277 1.948 1.00 0.00 H new ATOM 0 HA PHE A 24 -9.725 5.526 2.964 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -11.281 5.117 1.110 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -11.449 3.440 1.593 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -11.433 6.575 3.639 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -13.634 3.163 2.352 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -13.266 7.191 5.149 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -15.474 3.782 3.857 1.00 0.00 H new ATOM 0 HZ PHE A 24 -15.292 5.795 5.261 1.00 0.00 H new ATOM 338 N GLY A 25 -8.716 3.525 4.483 1.00 0.00 N ATOM 339 CA GLY A 25 -8.547 2.673 5.642 1.00 0.00 C ATOM 340 C GLY A 25 -8.151 1.264 5.256 1.00 0.00 C ATOM 341 O GLY A 25 -7.101 1.062 4.644 1.00 0.00 O ATOM 0 H GLY A 25 -7.888 4.060 4.222 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.785 3.097 6.296 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.476 2.646 6.211 1.00 0.00 H new ATOM 345 N PHE A 26 -8.990 0.297 5.620 1.00 0.00 N ATOM 346 CA PHE A 26 -8.746 -1.116 5.330 1.00 0.00 C ATOM 347 C PHE A 26 -7.818 -1.297 4.131 1.00 0.00 C ATOM 348 O PHE A 26 -6.829 -2.030 4.205 1.00 0.00 O ATOM 349 CB PHE A 26 -10.074 -1.828 5.062 1.00 0.00 C ATOM 350 CG PHE A 26 -9.913 -3.221 4.516 1.00 0.00 C ATOM 351 CD1 PHE A 26 -9.170 -4.170 5.201 1.00 0.00 C ATOM 352 CD2 PHE A 26 -10.498 -3.576 3.310 1.00 0.00 C ATOM 353 CE1 PHE A 26 -9.014 -5.445 4.694 1.00 0.00 C ATOM 354 CE2 PHE A 26 -10.347 -4.851 2.800 1.00 0.00 C ATOM 355 CZ PHE A 26 -9.604 -5.786 3.492 1.00 0.00 C ATOM 0 H PHE A 26 -9.859 0.470 6.125 1.00 0.00 H new ATOM 0 HA PHE A 26 -8.258 -1.553 6.201 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -10.645 -1.874 5.989 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -10.658 -1.236 4.357 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.708 -3.909 6.142 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -11.078 -2.848 2.763 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -8.431 -6.175 5.236 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -10.810 -5.116 1.861 1.00 0.00 H new ATOM 0 HZ PHE A 26 -9.484 -6.783 3.094 1.00 0.00 H new ATOM 365 N ARG A 27 -8.145 -0.628 3.036 1.00 0.00 N ATOM 366 CA ARG A 27 -7.348 -0.708 1.821 1.00 0.00 C ATOM 367 C ARG A 27 -6.042 0.072 1.959 1.00 0.00 C ATOM 368 O ARG A 27 -5.779 1.010 1.197 1.00 0.00 O ATOM 369 CB ARG A 27 -8.132 -0.194 0.616 1.00 0.00 C ATOM 370 CG ARG A 27 -9.354 -1.016 0.266 1.00 0.00 C ATOM 371 CD ARG A 27 -9.906 -0.607 -1.087 1.00 0.00 C ATOM 372 NE ARG A 27 -11.222 -1.185 -1.338 1.00 0.00 N ATOM 373 CZ ARG A 27 -11.917 -1.017 -2.461 1.00 0.00 C ATOM 374 NH1 ARG A 27 -11.437 -0.265 -3.445 1.00 0.00 N ATOM 375 NH2 ARG A 27 -13.097 -1.599 -2.595 1.00 0.00 N ATOM 0 H ARG A 27 -8.961 -0.021 2.964 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.108 -1.759 1.663 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.444 0.832 0.812 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.469 -0.166 -0.248 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.095 -2.075 0.254 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -10.119 -0.884 1.031 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.972 0.480 -1.138 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.216 -0.922 -1.870 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.638 -1.757 -0.603 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.529 0.189 -3.344 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.976 -0.142 -4.302 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.471 -2.174 -1.840 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -13.633 -1.473 -3.454 1.00 0.00 H new ATOM 389 N SER A 28 -5.232 -0.322 2.924 1.00 0.00 N ATOM 390 CA SER A 28 -3.950 0.317 3.168 1.00 0.00 C ATOM 391 C SER A 28 -3.065 0.260 1.923 1.00 0.00 C ATOM 392 O SER A 28 -2.862 -0.805 1.344 1.00 0.00 O ATOM 393 CB SER A 28 -3.262 -0.371 4.348 1.00 0.00 C ATOM 394 OG SER A 28 -3.510 -1.769 4.335 1.00 0.00 O ATOM 0 H SER A 28 -5.442 -1.092 3.560 1.00 0.00 H new ATOM 0 HA SER A 28 -4.116 1.367 3.407 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.188 -0.188 4.305 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.621 0.057 5.284 1.00 0.00 H new ATOM 0 HG SER A 28 -2.745 -2.233 3.936 1.00 0.00 H new ATOM 400 N CYS A 29 -2.549 1.407 1.514 1.00 0.00 N ATOM 401 CA CYS A 29 -1.691 1.488 0.340 1.00 0.00 C ATOM 402 C CYS A 29 -0.436 0.642 0.550 1.00 0.00 C ATOM 403 O CYS A 29 0.530 1.073 1.179 1.00 0.00 O ATOM 404 CB CYS A 29 -1.357 2.953 0.049 1.00 0.00 C ATOM 405 SG CYS A 29 -2.843 3.968 -0.277 1.00 0.00 S ATOM 0 H CYS A 29 -2.710 2.300 1.979 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.211 1.086 -0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.815 3.372 0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.691 3.005 -0.812 1.00 0.00 H new ATOM 410 N CYS A 30 -0.494 -0.585 0.045 1.00 0.00 N ATOM 411 CA CYS A 30 0.583 -1.555 0.179 1.00 0.00 C ATOM 412 C CYS A 30 1.742 -1.276 -0.776 1.00 0.00 C ATOM 413 O CYS A 30 1.534 -1.067 -1.972 1.00 0.00 O ATOM 414 CB CYS A 30 0.045 -2.960 -0.122 1.00 0.00 C ATOM 415 SG CYS A 30 -1.686 -3.245 0.367 1.00 0.00 S ATOM 0 H CYS A 30 -1.299 -0.936 -0.474 1.00 0.00 H new ATOM 0 HA CYS A 30 0.954 -1.480 1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.140 -3.147 -1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.675 -3.690 0.386 1.00 0.00 H new ATOM 420 N LYS A 31 2.960 -1.337 -0.261 1.00 0.00 N ATOM 421 CA LYS A 31 4.152 -1.155 -1.079 1.00 0.00 C ATOM 422 C LYS A 31 5.319 -1.888 -0.449 1.00 0.00 C ATOM 423 O LYS A 31 5.423 -1.979 0.774 1.00 0.00 O ATOM 424 CB LYS A 31 4.517 0.316 -1.288 1.00 0.00 C ATOM 425 CG LYS A 31 5.758 0.487 -2.160 1.00 0.00 C ATOM 426 CD LYS A 31 6.117 1.944 -2.420 1.00 0.00 C ATOM 427 CE LYS A 31 6.314 2.734 -1.136 1.00 0.00 C ATOM 428 NZ LYS A 31 6.769 4.122 -1.411 1.00 0.00 N ATOM 0 H LYS A 31 3.151 -1.512 0.726 1.00 0.00 H new ATOM 0 HA LYS A 31 3.929 -1.568 -2.063 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.677 0.834 -1.750 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.688 0.787 -0.320 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.602 -0.007 -1.679 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.595 -0.015 -3.114 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.030 1.989 -3.014 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.328 2.409 -3.011 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.378 2.761 -0.578 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.046 2.229 -0.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.893 4.631 -0.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.675 4.096 -1.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.058 4.612 -1.991 1.00 0.00 H new ATOM 442 N TRP A 32 6.183 -2.419 -1.291 1.00 0.00 N ATOM 443 CA TRP A 32 7.342 -3.157 -0.819 1.00 0.00 C ATOM 444 C TRP A 32 8.273 -2.234 -0.040 1.00 0.00 C ATOM 445 O TRP A 32 8.535 -1.107 -0.463 1.00 0.00 O ATOM 446 CB TRP A 32 8.089 -3.795 -1.989 1.00 0.00 C ATOM 447 CG TRP A 32 7.207 -4.606 -2.889 1.00 0.00 C ATOM 448 CD1 TRP A 32 6.366 -4.133 -3.856 1.00 0.00 C ATOM 449 CD2 TRP A 32 7.061 -6.030 -2.892 1.00 0.00 C ATOM 450 NE1 TRP A 32 5.721 -5.177 -4.470 1.00 0.00 N ATOM 451 CE2 TRP A 32 6.127 -6.352 -3.895 1.00 0.00 C ATOM 452 CE3 TRP A 32 7.633 -7.066 -2.148 1.00 0.00 C ATOM 453 CZ2 TRP A 32 5.754 -7.665 -4.172 1.00 0.00 C ATOM 454 CZ3 TRP A 32 7.261 -8.368 -2.422 1.00 0.00 C ATOM 455 CH2 TRP A 32 6.328 -8.658 -3.428 1.00 0.00 C ATOM 0 H TRP A 32 6.106 -2.354 -2.306 1.00 0.00 H new ATOM 0 HA TRP A 32 6.997 -3.951 -0.157 1.00 0.00 H new ATOM 0 HB2 TRP A 32 8.569 -3.011 -2.574 1.00 0.00 H new ATOM 0 HB3 TRP A 32 8.882 -4.433 -1.599 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.229 -3.090 -4.101 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.048 -5.092 -5.232 1.00 0.00 H new ATOM 0 HE3 TRP A 32 8.353 -6.852 -1.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 5.037 -7.891 -4.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 7.696 -9.176 -1.852 1.00 0.00 H new ATOM 0 HH2 TRP A 32 6.058 -9.686 -3.619 1.00 0.00 H new ATOM 466 N PRO A 33 8.784 -2.693 1.110 1.00 0.00 N ATOM 467 CA PRO A 33 9.681 -1.894 1.940 1.00 0.00 C ATOM 468 C PRO A 33 10.749 -1.198 1.105 1.00 0.00 C ATOM 469 O PRO A 33 10.907 0.024 1.166 1.00 0.00 O ATOM 470 CB PRO A 33 10.310 -2.933 2.869 1.00 0.00 C ATOM 471 CG PRO A 33 9.276 -3.998 2.998 1.00 0.00 C ATOM 472 CD PRO A 33 8.525 -4.023 1.692 1.00 0.00 C ATOM 0 HA PRO A 33 9.164 -1.094 2.469 1.00 0.00 H new ATOM 0 HB2 PRO A 33 11.236 -3.328 2.452 1.00 0.00 H new ATOM 0 HB3 PRO A 33 10.556 -2.500 3.839 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.737 -4.965 3.199 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.603 -3.787 3.829 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.882 -4.821 1.041 1.00 0.00 H new ATOM 0 HD3 PRO A 33 7.459 -4.191 1.847 1.00 0.00 H new ATOM 480 N TRP A 34 11.467 -1.979 0.313 1.00 0.00 N ATOM 481 CA TRP A 34 12.512 -1.444 -0.548 1.00 0.00 C ATOM 482 C TRP A 34 12.026 -1.297 -1.983 1.00 0.00 C ATOM 483 O TRP A 34 12.754 -1.572 -2.939 1.00 0.00 O ATOM 484 CB TRP A 34 13.765 -2.319 -0.476 1.00 0.00 C ATOM 485 CG TRP A 34 13.504 -3.776 -0.221 1.00 0.00 C ATOM 486 CD1 TRP A 34 14.145 -4.554 0.696 1.00 0.00 C ATOM 487 CD2 TRP A 34 12.560 -4.635 -0.881 1.00 0.00 C ATOM 488 NE1 TRP A 34 13.664 -5.836 0.652 1.00 0.00 N ATOM 489 CE2 TRP A 34 12.690 -5.913 -0.304 1.00 0.00 C ATOM 490 CE3 TRP A 34 11.618 -4.454 -1.899 1.00 0.00 C ATOM 491 CZ2 TRP A 34 11.918 -6.999 -0.707 1.00 0.00 C ATOM 492 CZ3 TRP A 34 10.853 -5.534 -2.298 1.00 0.00 C ATOM 493 CH2 TRP A 34 11.007 -6.790 -1.704 1.00 0.00 C ATOM 0 H TRP A 34 11.345 -2.990 0.248 1.00 0.00 H new ATOM 0 HA TRP A 34 12.770 -0.448 -0.188 1.00 0.00 H new ATOM 0 HB2 TRP A 34 14.313 -2.221 -1.413 1.00 0.00 H new ATOM 0 HB3 TRP A 34 14.413 -1.937 0.313 1.00 0.00 H new ATOM 0 HD1 TRP A 34 14.922 -4.209 1.363 1.00 0.00 H new ATOM 0 HE1 TRP A 34 13.981 -6.608 1.238 1.00 0.00 H new ATOM 0 HE3 TRP A 34 11.491 -3.488 -2.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 12.035 -7.970 -0.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 10.123 -5.405 -3.083 1.00 0.00 H new ATOM 0 HH2 TRP A 34 10.393 -7.613 -2.040 1.00 0.00 H new ATOM 504 N ASN A 35 10.792 -0.849 -2.124 1.00 0.00 N ATOM 505 CA ASN A 35 10.194 -0.645 -3.440 1.00 0.00 C ATOM 506 C ASN A 35 10.979 0.396 -4.224 1.00 0.00 C ATOM 507 O ASN A 35 11.082 0.324 -5.450 1.00 0.00 O ATOM 508 CB ASN A 35 8.742 -0.187 -3.313 1.00 0.00 C ATOM 509 CG ASN A 35 8.104 0.083 -4.664 1.00 0.00 C ATOM 510 OD1 ASN A 35 7.906 1.352 -4.988 1.00 0.00 O flip ATOM 511 ND2 ASN A 35 7.810 -0.841 -5.419 1.00 0.00 N flip ATOM 0 H ASN A 35 10.178 -0.617 -1.343 1.00 0.00 H new ATOM 0 HA ASN A 35 10.222 -1.597 -3.969 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.167 -0.950 -2.788 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.700 0.718 -2.706 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.978 -1.806 -5.134 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.398 -0.643 -6.331 1.00 0.00 H new ATOM 518 N ALA A 36 11.516 1.367 -3.500 1.00 0.00 N ATOM 519 CA ALA A 36 12.286 2.451 -4.094 1.00 0.00 C ATOM 520 C ALA A 36 11.357 3.456 -4.769 1.00 0.00 C ATOM 521 O ALA A 36 11.857 4.368 -5.455 1.00 0.00 O ATOM 522 CB ALA A 36 13.310 1.911 -5.085 1.00 0.00 C ATOM 523 OXT ALA A 36 10.122 3.342 -4.592 1.00 0.00 O ATOM 0 H ALA A 36 11.431 1.426 -2.485 1.00 0.00 H new ATOM 0 HA ALA A 36 12.827 2.963 -3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.872 2.740 -5.515 1.00 0.00 H new ATOM 0 HB2 ALA A 36 13.994 1.237 -4.570 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.797 1.370 -5.880 1.00 0.00 H new TER 529 ALA A 36