USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 262 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 NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ -101:sc= -0.135 (180deg=-0.436) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -130:sc= 1.05 USER MOD Single : A 25 ASN : amide:sc= -2.85 K(o=-2.8,f=-9.9!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.940 0.784 4.867 1.00 65.21 N ATOM 2 CA CYS A 1 -3.488 1.070 5.123 1.00 14.45 C ATOM 3 C CYS A 1 -2.663 1.600 3.897 1.00 54.11 C ATOM 4 O CYS A 1 -1.476 1.275 3.736 1.00 74.04 O ATOM 5 CB CYS A 1 -2.859 -0.204 5.677 1.00 33.13 C ATOM 6 SG CYS A 1 -3.437 -1.742 4.851 1.00 3.44 S ATOM 0 H1 CYS A 1 -5.518 1.570 5.228 1.00 65.21 H new ATOM 0 H3 CYS A 1 -5.211 -0.096 5.351 1.00 65.21 H new ATOM 0 HA CYS A 1 -3.453 1.898 5.831 1.00 14.45 H new ATOM 0 HB2 CYS A 1 -1.776 -0.135 5.578 1.00 33.13 H new ATOM 0 HB3 CYS A 1 -3.078 -0.272 6.743 1.00 33.13 H new ATOM 11 N GLU A 2 -3.268 2.447 3.113 1.00 12.51 N ATOM 12 CA GLU A 2 -2.666 3.049 1.960 1.00 52.31 C ATOM 13 C GLU A 2 -2.020 4.373 2.416 1.00 2.03 C ATOM 14 O GLU A 2 -2.068 4.711 3.606 1.00 44.12 O ATOM 15 CB GLU A 2 -3.785 3.293 0.904 1.00 45.50 C ATOM 16 CG GLU A 2 -3.322 3.824 -0.450 1.00 42.31 C ATOM 17 CD GLU A 2 -4.447 4.071 -1.408 1.00 75.41 C ATOM 18 OE1 GLU A 2 -4.834 3.141 -2.135 1.00 63.11 O ATOM 19 OE2 GLU A 2 -4.917 5.225 -1.496 1.00 62.01 O1- ATOM 0 H GLU A 2 -4.231 2.748 3.267 1.00 12.51 H new ATOM 0 HA GLU A 2 -1.901 2.416 1.511 1.00 52.31 H new ATOM 0 HB2 GLU A 2 -4.315 2.355 0.742 1.00 45.50 H new ATOM 0 HB3 GLU A 2 -4.504 3.998 1.322 1.00 45.50 H new ATOM 0 HG2 GLU A 2 -2.772 4.753 -0.299 1.00 42.31 H new ATOM 0 HG3 GLU A 2 -2.627 3.111 -0.893 1.00 42.31 H new ATOM 26 N ALA A 3 -1.385 5.077 1.507 1.00 20.23 N ATOM 27 CA ALA A 3 -0.837 6.373 1.762 1.00 24.41 C ATOM 28 C ALA A 3 -1.963 7.342 2.039 1.00 64.00 C ATOM 29 O ALA A 3 -2.677 7.779 1.132 1.00 31.30 O ATOM 30 CB ALA A 3 -0.012 6.840 0.575 1.00 33.53 C ATOM 0 H ALA A 3 -1.236 4.750 0.552 1.00 20.23 H new ATOM 0 HA ALA A 3 -0.181 6.326 2.632 1.00 24.41 H new ATOM 0 HB1 ALA A 3 0.399 7.828 0.784 1.00 33.53 H new ATOM 0 HB2 ALA A 3 0.803 6.138 0.400 1.00 33.53 H new ATOM 0 HB3 ALA A 3 -0.645 6.890 -0.311 1.00 33.53 H new ATOM 36 N ILE A 4 -2.190 7.562 3.281 1.00 31.34 N ATOM 37 CA ILE A 4 -3.190 8.507 3.723 1.00 4.43 C ATOM 38 C ILE A 4 -2.499 9.678 4.368 1.00 2.22 C ATOM 39 O ILE A 4 -2.455 10.778 3.825 1.00 70.34 O ATOM 40 CB ILE A 4 -4.177 7.879 4.747 1.00 55.43 C ATOM 41 CG1 ILE A 4 -4.823 6.617 4.176 1.00 73.20 C ATOM 42 CG2 ILE A 4 -5.256 8.890 5.146 1.00 15.32 C ATOM 43 CD1 ILE A 4 -5.711 5.901 5.161 1.00 74.43 C ATOM 0 H ILE A 4 -1.692 7.096 4.039 1.00 31.34 H new ATOM 0 HA ILE A 4 -3.766 8.819 2.852 1.00 4.43 H new ATOM 0 HB ILE A 4 -3.610 7.604 5.636 1.00 55.43 H new ATOM 0 HG12 ILE A 4 -5.409 6.884 3.297 1.00 73.20 H new ATOM 0 HG13 ILE A 4 -4.040 5.936 3.842 1.00 73.20 H new ATOM 0 HG21 ILE A 4 -5.937 8.431 5.863 1.00 15.32 H new ATOM 0 HG22 ILE A 4 -4.787 9.763 5.599 1.00 15.32 H new ATOM 0 HG23 ILE A 4 -5.814 9.196 4.261 1.00 15.32 H new ATOM 0 HD11 ILE A 4 -6.137 5.015 4.690 1.00 74.43 H new ATOM 0 HD12 ILE A 4 -5.124 5.604 6.030 1.00 74.43 H new ATOM 0 HD13 ILE A 4 -6.515 6.566 5.476 1.00 74.43 H new ATOM 55 N TYR A 5 -1.887 9.392 5.470 1.00 53.51 N ATOM 56 CA TYR A 5 -1.209 10.355 6.298 1.00 53.22 C ATOM 57 C TYR A 5 0.193 10.481 5.828 1.00 4.41 C ATOM 58 O TYR A 5 0.777 11.560 5.797 1.00 74.41 O ATOM 59 CB TYR A 5 -1.220 9.799 7.716 1.00 63.42 C ATOM 60 CG TYR A 5 -0.321 10.492 8.721 1.00 61.32 C ATOM 61 CD1 TYR A 5 -0.600 11.758 9.201 1.00 12.21 C ATOM 62 CD2 TYR A 5 0.807 9.843 9.205 1.00 41.03 C ATOM 63 CE1 TYR A 5 0.221 12.354 10.132 1.00 5.01 C ATOM 64 CE2 TYR A 5 1.631 10.431 10.128 1.00 75.12 C ATOM 65 CZ TYR A 5 1.336 11.684 10.590 1.00 33.00 C ATOM 66 OH TYR A 5 2.147 12.269 11.525 1.00 45.42 O ATOM 0 H TYR A 5 -1.840 8.443 5.840 1.00 53.51 H new ATOM 0 HA TYR A 5 -1.690 11.333 6.258 1.00 53.22 H new ATOM 0 HB2 TYR A 5 -2.243 9.838 8.090 1.00 63.42 H new ATOM 0 HB3 TYR A 5 -0.936 8.747 7.672 1.00 63.42 H new ATOM 0 HD1 TYR A 5 -1.471 12.285 8.842 1.00 12.21 H new ATOM 0 HD2 TYR A 5 1.040 8.852 8.845 1.00 41.03 H new ATOM 0 HE1 TYR A 5 -0.007 13.343 10.502 1.00 5.01 H new ATOM 0 HE2 TYR A 5 2.506 9.910 10.488 1.00 75.12 H new ATOM 0 HH TYR A 5 2.887 11.664 11.741 1.00 45.42 H new ATOM 76 N ALA A 6 0.711 9.385 5.442 1.00 32.14 N ATOM 77 CA ALA A 6 2.060 9.306 4.994 1.00 62.24 C ATOM 78 C ALA A 6 2.154 8.285 3.912 1.00 41.34 C ATOM 79 O ALA A 6 1.423 7.295 3.934 1.00 32.53 O ATOM 80 CB ALA A 6 2.987 8.945 6.145 1.00 42.00 C ATOM 0 H ALA A 6 0.211 8.496 5.424 1.00 32.14 H new ATOM 0 HA ALA A 6 2.368 10.277 4.607 1.00 62.24 H new ATOM 0 HB1 ALA A 6 4.013 8.890 5.782 1.00 42.00 H new ATOM 0 HB2 ALA A 6 2.917 9.707 6.921 1.00 42.00 H new ATOM 0 HB3 ALA A 6 2.695 7.979 6.558 1.00 42.00 H new ATOM 86 N ALA A 7 2.983 8.554 2.942 1.00 14.24 N ATOM 87 CA ALA A 7 3.255 7.635 1.879 1.00 65.35 C ATOM 88 C ALA A 7 4.274 6.597 2.359 1.00 23.14 C ATOM 89 O ALA A 7 5.463 6.914 2.515 1.00 42.11 O ATOM 90 CB ALA A 7 3.773 8.391 0.662 1.00 34.21 C ATOM 0 H ALA A 7 3.495 9.433 2.869 1.00 14.24 H new ATOM 0 HA ALA A 7 2.340 7.118 1.590 1.00 65.35 H new ATOM 0 HB1 ALA A 7 3.978 7.686 -0.144 1.00 34.21 H new ATOM 0 HB2 ALA A 7 3.022 9.109 0.333 1.00 34.21 H new ATOM 0 HB3 ALA A 7 4.690 8.919 0.925 1.00 34.21 H new ATOM 96 N PRO A 8 3.840 5.360 2.649 1.00 34.32 N ATOM 97 CA PRO A 8 4.713 4.334 3.150 1.00 2.41 C ATOM 98 C PRO A 8 5.434 3.643 2.018 1.00 73.52 C ATOM 99 O PRO A 8 4.815 3.036 1.164 1.00 3.31 O ATOM 100 CB PRO A 8 3.768 3.351 3.870 1.00 73.25 C ATOM 101 CG PRO A 8 2.374 3.837 3.588 1.00 41.03 C ATOM 102 CD PRO A 8 2.482 4.843 2.482 1.00 71.04 C ATOM 0 HA PRO A 8 5.486 4.731 3.808 1.00 2.41 H new ATOM 0 HB2 PRO A 8 3.909 2.334 3.503 1.00 73.25 H new ATOM 0 HB3 PRO A 8 3.966 3.333 4.942 1.00 73.25 H new ATOM 0 HG2 PRO A 8 1.728 3.009 3.296 1.00 41.03 H new ATOM 0 HG3 PRO A 8 1.934 4.287 4.478 1.00 41.03 H new ATOM 0 HD2 PRO A 8 2.341 4.385 1.503 1.00 71.04 H new ATOM 0 HD3 PRO A 8 1.734 5.631 2.577 1.00 71.04 H new ATOM 110 N LYS A 9 6.718 3.759 2.008 1.00 54.35 N ATOM 111 CA LYS A 9 7.543 3.155 0.981 1.00 61.44 C ATOM 112 C LYS A 9 7.758 1.682 1.297 1.00 50.12 C ATOM 113 O LYS A 9 7.643 1.267 2.456 1.00 33.42 O ATOM 114 CB LYS A 9 8.870 3.912 0.871 1.00 10.23 C ATOM 115 CG LYS A 9 9.586 4.087 2.199 1.00 54.23 C ATOM 116 CD LYS A 9 10.819 4.947 2.064 1.00 73.25 C ATOM 117 CE LYS A 9 11.426 5.210 3.420 1.00 5.34 C ATOM 118 NZ LYS A 9 12.606 6.080 3.349 1.00 23.00 N1+ ATOM 0 H LYS A 9 7.243 4.277 2.712 1.00 54.35 H new ATOM 0 HA LYS A 9 7.042 3.220 0.015 1.00 61.44 H new ATOM 0 HB2 LYS A 9 9.526 3.379 0.182 1.00 10.23 H new ATOM 0 HB3 LYS A 9 8.683 4.894 0.437 1.00 10.23 H new ATOM 0 HG2 LYS A 9 8.906 4.538 2.922 1.00 54.23 H new ATOM 0 HG3 LYS A 9 9.866 3.110 2.592 1.00 54.23 H new ATOM 0 HD2 LYS A 9 11.547 4.452 1.422 1.00 73.25 H new ATOM 0 HD3 LYS A 9 10.561 5.891 1.584 1.00 73.25 H new ATOM 0 HE2 LYS A 9 10.678 5.670 4.066 1.00 5.34 H new ATOM 0 HE3 LYS A 9 11.705 4.262 3.880 1.00 5.34 H new ATOM 0 HZ1 LYS A 9 12.985 6.230 4.306 1.00 23.00 H new ATOM 0 HZ2 LYS A 9 13.333 5.632 2.755 1.00 23.00 H new ATOM 0 HZ3 LYS A 9 12.338 6.996 2.936 1.00 23.00 H new ATOM 132 N CYS A 10 8.025 0.902 0.296 1.00 41.31 N ATOM 133 CA CYS A 10 8.192 -0.519 0.474 1.00 74.34 C ATOM 134 C CYS A 10 9.252 -1.065 -0.456 1.00 22.43 C ATOM 135 O CYS A 10 9.686 -0.379 -1.396 1.00 33.14 O ATOM 136 CB CYS A 10 6.861 -1.221 0.186 1.00 3.31 C ATOM 137 SG CYS A 10 6.150 -0.789 -1.444 1.00 55.33 S ATOM 0 H CYS A 10 8.134 1.224 -0.666 1.00 41.31 H new ATOM 0 HA CYS A 10 8.506 -0.703 1.501 1.00 74.34 H new ATOM 0 HB2 CYS A 10 7.009 -2.300 0.235 1.00 3.31 H new ATOM 0 HB3 CYS A 10 6.146 -0.962 0.966 1.00 3.31 H new ATOM 142 N ARG A 11 9.723 -2.245 -0.141 1.00 34.52 N ATOM 143 CA ARG A 11 10.601 -3.015 -1.001 1.00 4.13 C ATOM 144 C ARG A 11 9.930 -4.356 -1.245 1.00 31.02 C ATOM 145 O ARG A 11 9.912 -4.899 -2.363 1.00 4.31 O ATOM 146 CB ARG A 11 11.963 -3.236 -0.333 1.00 12.01 C ATOM 147 CG ARG A 11 12.721 -1.961 -0.031 1.00 61.50 C ATOM 148 CD ARG A 11 14.056 -2.260 0.613 1.00 52.43 C ATOM 149 NE ARG A 11 14.827 -1.038 0.862 1.00 64.53 N ATOM 150 CZ ARG A 11 16.141 -1.000 1.088 1.00 62.05 C ATOM 151 NH1 ARG A 11 16.845 -2.124 1.153 1.00 71.02 N1+ ATOM 152 NH2 ARG A 11 16.751 0.163 1.243 1.00 54.34 N ATOM 0 H ARG A 11 9.505 -2.712 0.739 1.00 34.52 H new ATOM 0 HA ARG A 11 10.772 -2.481 -1.936 1.00 4.13 H new ATOM 0 HB2 ARG A 11 11.814 -3.786 0.596 1.00 12.01 H new ATOM 0 HB3 ARG A 11 12.575 -3.864 -0.980 1.00 12.01 H new ATOM 0 HG2 ARG A 11 12.876 -1.400 -0.952 1.00 61.50 H new ATOM 0 HG3 ARG A 11 12.128 -1.330 0.631 1.00 61.50 H new ATOM 0 HD2 ARG A 11 13.896 -2.787 1.554 1.00 52.43 H new ATOM 0 HD3 ARG A 11 14.629 -2.926 -0.032 1.00 52.43 H new ATOM 0 HE ARG A 11 14.322 -0.152 0.862 1.00 64.53 H new ATOM 0 HH11 ARG A 11 16.381 -3.024 1.030 1.00 71.02 H new ATOM 0 HH12 ARG A 11 17.850 -2.087 1.326 1.00 71.02 H new ATOM 0 HH21 ARG A 11 16.217 1.030 1.190 1.00 54.34 H new ATOM 0 HH22 ARG A 11 17.756 0.193 1.416 1.00 54.34 H new ATOM 166 N ARG A 12 9.360 -4.870 -0.189 1.00 74.34 N ATOM 167 CA ARG A 12 8.634 -6.097 -0.195 1.00 60.23 C ATOM 168 C ARG A 12 7.220 -5.843 0.222 1.00 22.44 C ATOM 169 O ARG A 12 6.940 -4.889 0.930 1.00 13.24 O ATOM 170 CB ARG A 12 9.332 -7.153 0.685 1.00 52.24 C ATOM 171 CG ARG A 12 9.864 -6.623 2.016 1.00 3.10 C ATOM 172 CD ARG A 12 10.797 -7.607 2.713 1.00 52.12 C ATOM 173 NE ARG A 12 10.129 -8.837 3.126 1.00 25.22 N ATOM 174 CZ ARG A 12 10.750 -9.934 3.573 1.00 2.31 C ATOM 175 NH1 ARG A 12 12.069 -9.969 3.649 1.00 1.32 N1+ ATOM 176 NH2 ARG A 12 10.045 -10.991 3.941 1.00 73.24 N ATOM 0 H ARG A 12 9.393 -4.425 0.728 1.00 74.34 H new ATOM 0 HA ARG A 12 8.614 -6.506 -1.205 1.00 60.23 H new ATOM 0 HB2 ARG A 12 8.629 -7.961 0.886 1.00 52.24 H new ATOM 0 HB3 ARG A 12 10.161 -7.584 0.123 1.00 52.24 H new ATOM 0 HG2 ARG A 12 10.394 -5.687 1.843 1.00 3.10 H new ATOM 0 HG3 ARG A 12 9.025 -6.397 2.674 1.00 3.10 H new ATOM 0 HD2 ARG A 12 11.620 -7.855 2.042 1.00 52.12 H new ATOM 0 HD3 ARG A 12 11.233 -7.126 3.589 1.00 52.12 H new ATOM 0 HE ARG A 12 9.111 -8.862 3.069 1.00 25.22 H new ATOM 0 HH11 ARG A 12 12.618 -9.157 3.366 1.00 1.32 H new ATOM 0 HH12 ARG A 12 12.538 -10.808 3.991 1.00 1.32 H new ATOM 0 HH21 ARG A 12 9.027 -10.970 3.884 1.00 73.24 H new ATOM 0 HH22 ARG A 12 10.520 -11.827 4.282 1.00 73.24 H new ATOM 190 N ASP A 13 6.333 -6.687 -0.209 1.00 50.45 N ATOM 191 CA ASP A 13 4.916 -6.522 0.051 1.00 30.33 C ATOM 192 C ASP A 13 4.611 -6.685 1.512 1.00 21.54 C ATOM 193 O ASP A 13 3.679 -6.090 2.054 1.00 53.04 O ATOM 194 CB ASP A 13 4.124 -7.493 -0.781 1.00 64.42 C ATOM 195 CG ASP A 13 4.024 -7.080 -2.230 1.00 14.33 C ATOM 196 OD1 ASP A 13 4.931 -7.414 -3.022 1.00 4.21 O1- ATOM 197 OD2 ASP A 13 3.055 -6.398 -2.599 1.00 71.22 O ATOM 0 H ASP A 13 6.562 -7.518 -0.755 1.00 50.45 H new ATOM 0 HA ASP A 13 4.627 -5.509 -0.230 1.00 30.33 H new ATOM 0 HB2 ASP A 13 4.587 -8.478 -0.720 1.00 64.42 H new ATOM 0 HB3 ASP A 13 3.121 -7.586 -0.365 1.00 64.42 H new ATOM 202 N SER A 14 5.425 -7.453 2.143 1.00 71.11 N ATOM 203 CA SER A 14 5.380 -7.681 3.561 1.00 42.40 C ATOM 204 C SER A 14 5.768 -6.446 4.384 1.00 2.11 C ATOM 205 O SER A 14 5.577 -6.408 5.604 1.00 64.34 O ATOM 206 CB SER A 14 6.233 -8.864 3.862 1.00 41.22 C ATOM 207 OG SER A 14 7.445 -8.804 3.129 1.00 44.13 O ATOM 0 H SER A 14 6.174 -7.965 1.676 1.00 71.11 H new ATOM 0 HA SER A 14 4.351 -7.884 3.859 1.00 42.40 H new ATOM 0 HB2 SER A 14 6.449 -8.901 4.930 1.00 41.22 H new ATOM 0 HB3 SER A 14 5.696 -9.779 3.613 1.00 41.22 H new ATOM 0 HG SER A 14 7.594 -9.659 2.673 1.00 44.13 H new ATOM 213 N ASP A 15 6.317 -5.444 3.715 1.00 70.50 N ATOM 214 CA ASP A 15 6.578 -4.132 4.356 1.00 25.04 C ATOM 215 C ASP A 15 5.268 -3.456 4.640 1.00 30.30 C ATOM 216 O ASP A 15 5.171 -2.609 5.522 1.00 34.14 O ATOM 217 CB ASP A 15 7.393 -3.144 3.480 1.00 13.21 C ATOM 218 CG ASP A 15 8.867 -3.419 3.364 1.00 22.43 C ATOM 219 OD1 ASP A 15 9.565 -3.440 4.398 1.00 63.12 O1- ATOM 220 OD2 ASP A 15 9.361 -3.580 2.238 1.00 13.30 O ATOM 0 H ASP A 15 6.594 -5.497 2.735 1.00 70.50 H new ATOM 0 HA ASP A 15 7.158 -4.357 5.251 1.00 25.04 H new ATOM 0 HB2 ASP A 15 6.965 -3.142 2.478 1.00 13.21 H new ATOM 0 HB3 ASP A 15 7.263 -2.140 3.884 1.00 13.21 H new ATOM 225 N CYS A 16 4.273 -3.823 3.883 1.00 64.11 N ATOM 226 CA CYS A 16 2.995 -3.212 3.951 1.00 12.42 C ATOM 227 C CYS A 16 2.078 -4.023 4.860 1.00 42.11 C ATOM 228 O CYS A 16 1.863 -5.219 4.626 1.00 74.11 O ATOM 229 CB CYS A 16 2.447 -3.137 2.546 1.00 74.40 C ATOM 230 SG CYS A 16 3.638 -2.417 1.361 1.00 73.12 S ATOM 0 H CYS A 16 4.338 -4.570 3.192 1.00 64.11 H new ATOM 0 HA CYS A 16 3.064 -2.209 4.371 1.00 12.42 H new ATOM 0 HB2 CYS A 16 2.171 -4.138 2.214 1.00 74.40 H new ATOM 0 HB3 CYS A 16 1.536 -2.539 2.547 1.00 74.40 H new ATOM 235 N PRO A 17 1.553 -3.393 5.922 1.00 54.41 N ATOM 236 CA PRO A 17 0.679 -4.050 6.885 1.00 33.24 C ATOM 237 C PRO A 17 -0.794 -4.052 6.434 1.00 13.35 C ATOM 238 O PRO A 17 -1.105 -3.760 5.261 1.00 43.02 O ATOM 239 CB PRO A 17 0.856 -3.185 8.132 1.00 60.32 C ATOM 240 CG PRO A 17 1.067 -1.808 7.598 1.00 21.54 C ATOM 241 CD PRO A 17 1.776 -1.971 6.276 1.00 60.13 C ATOM 0 HA PRO A 17 0.928 -5.102 7.027 1.00 33.24 H new ATOM 0 HB2 PRO A 17 -0.022 -3.232 8.776 1.00 60.32 H new ATOM 0 HB3 PRO A 17 1.707 -3.515 8.728 1.00 60.32 H new ATOM 0 HG2 PRO A 17 0.116 -1.291 7.468 1.00 21.54 H new ATOM 0 HG3 PRO A 17 1.663 -1.210 8.288 1.00 21.54 H new ATOM 0 HD2 PRO A 17 1.367 -1.302 5.519 1.00 60.13 H new ATOM 0 HD3 PRO A 17 2.838 -1.743 6.362 1.00 60.13 H new ATOM 249 N GLY A 18 -1.683 -4.393 7.369 1.00 1.31 N ATOM 250 CA GLY A 18 -3.102 -4.434 7.107 1.00 61.30 C ATOM 251 C GLY A 18 -3.437 -5.487 6.093 1.00 52.22 C ATOM 252 O GLY A 18 -3.287 -6.689 6.350 1.00 64.21 O ATOM 0 H GLY A 18 -1.429 -4.646 8.324 1.00 1.31 H new ATOM 0 HA2 GLY A 18 -3.640 -4.634 8.034 1.00 61.30 H new ATOM 0 HA3 GLY A 18 -3.436 -3.461 6.748 1.00 61.30 H new ATOM 256 N ALA A 19 -3.859 -5.043 4.952 1.00 34.43 N ATOM 257 CA ALA A 19 -4.163 -5.904 3.838 1.00 21.03 C ATOM 258 C ALA A 19 -3.588 -5.263 2.595 1.00 60.54 C ATOM 259 O ALA A 19 -3.954 -5.597 1.463 1.00 10.03 O ATOM 260 CB ALA A 19 -5.671 -6.066 3.708 1.00 64.24 C ATOM 0 H ALA A 19 -4.007 -4.053 4.758 1.00 34.43 H new ATOM 0 HA ALA A 19 -3.731 -6.894 3.983 1.00 21.03 H new ATOM 0 HB1 ALA A 19 -5.895 -6.718 2.864 1.00 64.24 H new ATOM 0 HB2 ALA A 19 -6.070 -6.506 4.622 1.00 64.24 H new ATOM 0 HB3 ALA A 19 -6.129 -5.090 3.545 1.00 64.24 H new ATOM 266 N CYS A 20 -2.663 -4.377 2.813 1.00 51.23 N ATOM 267 CA CYS A 20 -2.084 -3.591 1.774 1.00 33.11 C ATOM 268 C CYS A 20 -0.857 -4.252 1.181 1.00 75.40 C ATOM 269 O CYS A 20 -0.180 -5.059 1.841 1.00 60.52 O ATOM 270 CB CYS A 20 -1.793 -2.212 2.328 1.00 24.11 C ATOM 271 SG CYS A 20 -3.315 -1.361 2.861 1.00 42.54 S ATOM 0 H CYS A 20 -2.284 -4.179 3.739 1.00 51.23 H new ATOM 0 HA CYS A 20 -2.786 -3.500 0.946 1.00 33.11 H new ATOM 0 HB2 CYS A 20 -1.109 -2.297 3.173 1.00 24.11 H new ATOM 0 HB3 CYS A 20 -1.289 -1.614 1.569 1.00 24.11 H new ATOM 276 N ILE A 21 -0.590 -3.923 -0.057 1.00 13.50 N ATOM 277 CA ILE A 21 0.491 -4.497 -0.819 1.00 11.53 C ATOM 278 C ILE A 21 1.441 -3.401 -1.277 1.00 24.42 C ATOM 279 O ILE A 21 1.174 -2.211 -1.071 1.00 44.43 O ATOM 280 CB ILE A 21 -0.038 -5.287 -2.053 1.00 4.30 C ATOM 281 CG1 ILE A 21 -0.939 -4.392 -2.938 1.00 33.11 C ATOM 282 CG2 ILE A 21 -0.776 -6.546 -1.609 1.00 0.02 C ATOM 283 CD1 ILE A 21 -1.511 -5.093 -4.159 1.00 71.30 C ATOM 0 H ILE A 21 -1.131 -3.232 -0.576 1.00 13.50 H new ATOM 0 HA ILE A 21 1.022 -5.196 -0.173 1.00 11.53 H new ATOM 0 HB ILE A 21 0.817 -5.593 -2.655 1.00 4.30 H new ATOM 0 HG12 ILE A 21 -1.762 -4.013 -2.332 1.00 33.11 H new ATOM 0 HG13 ILE A 21 -0.362 -3.528 -3.267 1.00 33.11 H new ATOM 0 HG21 ILE A 21 -1.138 -7.084 -2.485 1.00 0.02 H new ATOM 0 HG22 ILE A 21 -0.097 -7.186 -1.045 1.00 0.02 H new ATOM 0 HG23 ILE A 21 -1.621 -6.269 -0.979 1.00 0.02 H new ATOM 0 HD11 ILE A 21 -2.130 -4.395 -4.723 1.00 71.30 H new ATOM 0 HD12 ILE A 21 -0.696 -5.447 -4.790 1.00 71.30 H new ATOM 0 HD13 ILE A 21 -2.118 -5.940 -3.841 1.00 71.30 H new ATOM 295 N CYS A 22 2.517 -3.797 -1.894 1.00 41.41 N ATOM 296 CA CYS A 22 3.535 -2.886 -2.357 1.00 2.42 C ATOM 297 C CYS A 22 3.344 -2.652 -3.849 1.00 2.31 C ATOM 298 O CYS A 22 3.534 -3.570 -4.662 1.00 50.12 O ATOM 299 CB CYS A 22 4.925 -3.481 -2.060 1.00 20.14 C ATOM 300 SG CYS A 22 6.347 -2.461 -2.567 1.00 21.34 S ATOM 0 H CYS A 22 2.719 -4.776 -2.095 1.00 41.41 H new ATOM 0 HA CYS A 22 3.457 -1.929 -1.841 1.00 2.42 H new ATOM 0 HB2 CYS A 22 4.999 -3.667 -0.989 1.00 20.14 H new ATOM 0 HB3 CYS A 22 5.000 -4.448 -2.557 1.00 20.14 H new ATOM 305 N ARG A 23 2.936 -1.455 -4.210 1.00 5.43 N ATOM 306 CA ARG A 23 2.649 -1.118 -5.575 1.00 32.54 C ATOM 307 C ARG A 23 3.923 -0.754 -6.340 1.00 53.51 C ATOM 308 O ARG A 23 4.993 -0.529 -5.739 1.00 32.12 O ATOM 309 CB ARG A 23 1.647 0.026 -5.630 1.00 12.14 C ATOM 310 CG ARG A 23 0.313 -0.279 -4.975 1.00 34.33 C ATOM 311 CD ARG A 23 -0.664 0.878 -5.144 1.00 40.41 C ATOM 312 NE ARG A 23 -2.010 0.565 -4.625 1.00 64.34 N ATOM 313 CZ ARG A 23 -2.827 1.448 -4.035 1.00 14.22 C ATOM 314 NH1 ARG A 23 -2.399 2.654 -3.729 1.00 53.35 N1+ ATOM 315 NH2 ARG A 23 -4.057 1.108 -3.699 1.00 12.31 N ATOM 0 H ARG A 23 2.795 -0.687 -3.554 1.00 5.43 H new ATOM 0 HA ARG A 23 2.215 -1.994 -6.057 1.00 32.54 H new ATOM 0 HB2 ARG A 23 2.084 0.900 -5.147 1.00 12.14 H new ATOM 0 HB3 ARG A 23 1.474 0.292 -6.673 1.00 12.14 H new ATOM 0 HG2 ARG A 23 -0.111 -1.183 -5.412 1.00 34.33 H new ATOM 0 HG3 ARG A 23 0.464 -0.479 -3.914 1.00 34.33 H new ATOM 0 HD2 ARG A 23 -0.275 1.756 -4.628 1.00 40.41 H new ATOM 0 HD3 ARG A 23 -0.737 1.136 -6.201 1.00 40.41 H new ATOM 0 HE ARG A 23 -2.343 -0.394 -4.723 1.00 64.34 H new ATOM 0 HH11 ARG A 23 -1.438 2.923 -3.941 1.00 53.35 H new ATOM 0 HH12 ARG A 23 -3.028 3.320 -3.280 1.00 53.35 H new ATOM 0 HH21 ARG A 23 -4.395 0.164 -3.888 1.00 12.31 H new ATOM 0 HH22 ARG A 23 -4.670 1.789 -3.250 1.00 12.31 H new ATOM 329 N GLY A 24 3.790 -0.629 -7.654 1.00 42.23 N ATOM 330 CA GLY A 24 4.920 -0.358 -8.544 1.00 41.03 C ATOM 331 C GLY A 24 5.459 1.056 -8.422 1.00 30.53 C ATOM 332 O GLY A 24 6.443 1.417 -9.061 1.00 33.41 O ATOM 0 H GLY A 24 2.896 -0.712 -8.137 1.00 42.23 H new ATOM 0 HA2 GLY A 24 5.721 -1.064 -8.327 1.00 41.03 H new ATOM 0 HA3 GLY A 24 4.611 -0.533 -9.575 1.00 41.03 H new ATOM 336 N ASN A 25 4.839 1.838 -7.588 1.00 12.01 N ATOM 337 CA ASN A 25 5.272 3.198 -7.344 1.00 71.54 C ATOM 338 C ASN A 25 6.290 3.193 -6.209 1.00 40.21 C ATOM 339 O ASN A 25 7.007 4.167 -5.985 1.00 52.33 O ATOM 340 CB ASN A 25 4.062 4.097 -7.005 1.00 74.01 C ATOM 341 CG ASN A 25 3.365 3.735 -5.695 1.00 43.11 C ATOM 342 OD1 ASN A 25 3.436 2.595 -5.217 1.00 63.15 O ATOM 343 ND2 ASN A 25 2.662 4.677 -5.132 1.00 65.14 N ATOM 0 H ASN A 25 4.017 1.558 -7.053 1.00 12.01 H new ATOM 0 HA ASN A 25 5.739 3.605 -8.241 1.00 71.54 H new ATOM 0 HB2 ASN A 25 4.396 5.133 -6.952 1.00 74.01 H new ATOM 0 HB3 ASN A 25 3.339 4.036 -7.818 1.00 74.01 H new ATOM 0 HD21 ASN A 25 2.149 4.485 -4.271 1.00 65.14 H new ATOM 0 HD22 ASN A 25 2.625 5.606 -5.552 1.00 65.14 H new ATOM 350 N GLY A 26 6.340 2.086 -5.489 1.00 24.24 N ATOM 351 CA GLY A 26 7.319 1.916 -4.447 1.00 25.10 C ATOM 352 C GLY A 26 6.744 2.214 -3.115 1.00 1.44 C ATOM 353 O GLY A 26 7.480 2.414 -2.132 1.00 33.41 O ATOM 0 H GLY A 26 5.710 1.294 -5.613 1.00 24.24 H new ATOM 0 HA2 GLY A 26 7.696 0.893 -4.462 1.00 25.10 H new ATOM 0 HA3 GLY A 26 8.169 2.572 -4.633 1.00 25.10 H new ATOM 357 N TYR A 27 5.439 2.254 -3.080 1.00 2.34 N ATOM 358 CA TYR A 27 4.705 2.566 -1.914 1.00 70.30 C ATOM 359 C TYR A 27 3.663 1.508 -1.640 1.00 22.50 C ATOM 360 O TYR A 27 3.227 0.782 -2.546 1.00 63.42 O ATOM 361 CB TYR A 27 4.011 3.889 -2.111 1.00 2.32 C ATOM 362 CG TYR A 27 4.924 5.085 -2.203 1.00 73.43 C ATOM 363 CD1 TYR A 27 5.464 5.645 -1.070 1.00 11.22 C ATOM 364 CD2 TYR A 27 5.232 5.657 -3.426 1.00 52.03 C ATOM 365 CE1 TYR A 27 6.282 6.740 -1.144 1.00 53.25 C ATOM 366 CE2 TYR A 27 6.047 6.754 -3.513 1.00 53.40 C ATOM 367 CZ TYR A 27 6.569 7.293 -2.369 1.00 14.04 C ATOM 368 OH TYR A 27 7.369 8.396 -2.447 1.00 74.42 O ATOM 0 H TYR A 27 4.854 2.063 -3.893 1.00 2.34 H new ATOM 0 HA TYR A 27 5.393 2.613 -1.070 1.00 70.30 H new ATOM 0 HB2 TYR A 27 3.415 3.836 -3.022 1.00 2.32 H new ATOM 0 HB3 TYR A 27 3.318 4.044 -1.284 1.00 2.32 H new ATOM 0 HD1 TYR A 27 5.239 5.214 -0.106 1.00 11.22 H new ATOM 0 HD2 TYR A 27 4.821 5.230 -4.329 1.00 52.03 H new ATOM 0 HE1 TYR A 27 6.700 7.167 -0.244 1.00 53.25 H new ATOM 0 HE2 TYR A 27 6.275 7.189 -4.475 1.00 53.40 H new ATOM 0 HH TYR A 27 7.473 8.659 -3.385 1.00 74.42 H new ATOM 378 N CYS A 28 3.282 1.427 -0.409 1.00 45.14 N ATOM 379 CA CYS A 28 2.251 0.548 0.033 1.00 23.45 C ATOM 380 C CYS A 28 0.910 1.157 -0.274 1.00 12.12 C ATOM 381 O CYS A 28 0.721 2.386 -0.162 1.00 64.41 O ATOM 382 CB CYS A 28 2.373 0.303 1.535 1.00 71.14 C ATOM 383 SG CYS A 28 3.913 -0.524 2.032 1.00 4.32 S ATOM 0 H CYS A 28 3.691 1.987 0.339 1.00 45.14 H new ATOM 0 HA CYS A 28 2.348 -0.405 -0.487 1.00 23.45 H new ATOM 0 HB2 CYS A 28 2.303 1.259 2.055 1.00 71.14 H new ATOM 0 HB3 CYS A 28 1.527 -0.301 1.863 1.00 71.14 H new ATOM 388 N GLY A 29 -0.002 0.342 -0.676 1.00 62.25 N ATOM 389 CA GLY A 29 -1.301 0.792 -0.977 1.00 41.23 C ATOM 390 C GLY A 29 -2.248 -0.322 -0.824 1.00 72.32 C ATOM 391 O GLY A 29 -1.813 -1.473 -0.673 1.00 42.44 O ATOM 0 H GLY A 29 0.141 -0.660 -0.803 1.00 62.25 H new ATOM 0 HA2 GLY A 29 -1.577 1.613 -0.315 1.00 41.23 H new ATOM 0 HA3 GLY A 29 -1.338 1.178 -1.996 1.00 41.23 H new ATOM 395 N GLU A 30 -3.517 -0.023 -0.841 1.00 55.45 N ATOM 396 CA GLU A 30 -4.526 -1.023 -0.707 1.00 71.30 C ATOM 397 C GLU A 30 -4.483 -1.964 -1.918 1.00 63.41 C ATOM 398 O GLU A 30 -3.916 -1.620 -2.963 1.00 51.25 O ATOM 399 CB GLU A 30 -5.887 -0.352 -0.546 1.00 25.53 C ATOM 400 CG GLU A 30 -7.008 -1.277 -0.159 1.00 3.21 C ATOM 401 CD GLU A 30 -8.298 -0.560 0.115 1.00 61.21 C ATOM 402 OE1 GLU A 30 -8.296 0.447 0.841 1.00 41.20 O1- ATOM 403 OE2 GLU A 30 -9.359 -1.052 -0.332 1.00 44.12 O ATOM 0 H GLU A 30 -3.876 0.925 -0.949 1.00 55.45 H new ATOM 0 HA GLU A 30 -4.347 -1.626 0.183 1.00 71.30 H new ATOM 0 HB2 GLU A 30 -5.803 0.429 0.209 1.00 25.53 H new ATOM 0 HB3 GLU A 30 -6.147 0.138 -1.484 1.00 25.53 H new ATOM 0 HG2 GLU A 30 -7.165 -2.001 -0.958 1.00 3.21 H new ATOM 0 HG3 GLU A 30 -6.717 -1.839 0.728 1.00 3.21 H new ATOM 410 N ALA A 31 -5.080 -3.124 -1.785 1.00 24.23 N ATOM 411 CA ALA A 31 -5.046 -4.130 -2.846 1.00 44.20 C ATOM 412 C ALA A 31 -5.866 -3.661 -4.020 1.00 53.43 C ATOM 413 O ALA A 31 -5.614 -4.031 -5.178 1.00 24.32 O ATOM 414 CB ALA A 31 -5.548 -5.477 -2.345 1.00 45.42 C ATOM 0 H ALA A 31 -5.600 -3.405 -0.954 1.00 24.23 H new ATOM 0 HA ALA A 31 -4.012 -4.262 -3.164 1.00 44.20 H new ATOM 0 HB1 ALA A 31 -5.511 -6.204 -3.156 1.00 45.42 H new ATOM 0 HB2 ALA A 31 -4.918 -5.818 -1.523 1.00 45.42 H new ATOM 0 HB3 ALA A 31 -6.576 -5.375 -1.996 1.00 45.42 H new ATOM 420 N ILE A 32 -6.830 -2.828 -3.715 1.00 43.11 N ATOM 421 CA ILE A 32 -7.679 -2.244 -4.690 1.00 51.14 C ATOM 422 C ILE A 32 -7.059 -0.903 -5.058 1.00 32.41 C ATOM 423 O ILE A 32 -6.541 -0.204 -4.184 1.00 22.34 O ATOM 424 CB ILE A 32 -9.101 -2.018 -4.121 1.00 11.21 C ATOM 425 CG1 ILE A 32 -9.624 -3.298 -3.443 1.00 51.15 C ATOM 426 CG2 ILE A 32 -10.054 -1.578 -5.228 1.00 43.20 C ATOM 427 CD1 ILE A 32 -10.982 -3.155 -2.789 1.00 54.30 C ATOM 0 H ILE A 32 -7.040 -2.540 -2.759 1.00 43.11 H new ATOM 0 HA ILE A 32 -7.772 -2.899 -5.556 1.00 51.14 H new ATOM 0 HB ILE A 32 -9.048 -1.228 -3.372 1.00 11.21 H new ATOM 0 HG12 ILE A 32 -9.676 -4.093 -4.187 1.00 51.15 H new ATOM 0 HG13 ILE A 32 -8.904 -3.614 -2.689 1.00 51.15 H new ATOM 0 HG21 ILE A 32 -11.049 -1.423 -4.811 1.00 43.20 H new ATOM 0 HG22 ILE A 32 -9.696 -0.647 -5.668 1.00 43.20 H new ATOM 0 HG23 ILE A 32 -10.099 -2.349 -5.997 1.00 43.20 H new ATOM 0 HD11 ILE A 32 -11.270 -4.104 -2.338 1.00 54.30 H new ATOM 0 HD12 ILE A 32 -10.935 -2.386 -2.018 1.00 54.30 H new ATOM 0 HD13 ILE A 32 -11.719 -2.872 -3.540 1.00 54.30 H new ATOM 439 N TYR A 33 -7.094 -0.549 -6.312 1.00 74.21 N ATOM 440 CA TYR A 33 -6.448 0.671 -6.768 1.00 23.53 C ATOM 441 C TYR A 33 -7.347 1.875 -6.490 1.00 2.10 C ATOM 442 O TYR A 33 -6.866 2.991 -6.237 1.00 73.33 O ATOM 443 CB TYR A 33 -6.073 0.570 -8.253 1.00 12.21 C ATOM 444 CG TYR A 33 -5.114 1.644 -8.720 1.00 74.52 C ATOM 445 CD1 TYR A 33 -3.771 1.589 -8.366 1.00 72.52 C ATOM 446 CD2 TYR A 33 -5.539 2.707 -9.504 1.00 53.45 C ATOM 447 CE1 TYR A 33 -2.882 2.556 -8.778 1.00 51.30 C ATOM 448 CE2 TYR A 33 -4.652 3.681 -9.920 1.00 15.43 C ATOM 449 CZ TYR A 33 -3.328 3.599 -9.554 1.00 43.23 C ATOM 450 OH TYR A 33 -2.446 4.565 -9.967 1.00 71.13 O ATOM 0 H TYR A 33 -7.561 -1.082 -7.045 1.00 74.21 H new ATOM 0 HA TYR A 33 -5.520 0.809 -6.213 1.00 23.53 H new ATOM 0 HB2 TYR A 33 -5.627 -0.407 -8.439 1.00 12.21 H new ATOM 0 HB3 TYR A 33 -6.982 0.624 -8.851 1.00 12.21 H new ATOM 0 HD1 TYR A 33 -3.418 0.771 -7.755 1.00 72.52 H new ATOM 0 HD2 TYR A 33 -6.577 2.774 -9.793 1.00 53.45 H new ATOM 0 HE1 TYR A 33 -1.842 2.495 -8.494 1.00 51.30 H new ATOM 0 HE2 TYR A 33 -4.996 4.503 -10.530 1.00 15.43 H new ATOM 0 HH TYR A 33 -2.920 5.231 -10.508 1.00 71.13 H new ATOM 460 N ALA A 34 -8.636 1.656 -6.549 1.00 2.12 N ATOM 461 CA ALA A 34 -9.601 2.661 -6.184 1.00 73.44 C ATOM 462 C ALA A 34 -10.230 2.249 -4.865 1.00 71.21 C ATOM 463 O ALA A 34 -11.228 1.514 -4.840 1.00 25.51 O ATOM 464 CB ALA A 34 -10.659 2.838 -7.272 1.00 3.34 C ATOM 0 H ALA A 34 -9.047 0.773 -6.852 1.00 2.12 H new ATOM 0 HA ALA A 34 -9.107 3.626 -6.075 1.00 73.44 H new ATOM 0 HB1 ALA A 34 -11.372 3.603 -6.965 1.00 3.34 H new ATOM 0 HB2 ALA A 34 -10.178 3.142 -8.202 1.00 3.34 H new ATOM 0 HB3 ALA A 34 -11.183 1.895 -7.426 1.00 3.34 H new ATOM 470 N ALA A 35 -9.589 2.650 -3.783 1.00 33.03 N ATOM 471 CA ALA A 35 -9.990 2.279 -2.437 1.00 14.53 C ATOM 472 C ALA A 35 -11.406 2.746 -2.113 1.00 71.14 C ATOM 473 O ALA A 35 -11.748 3.918 -2.333 1.00 53.50 O ATOM 474 CB ALA A 35 -9.003 2.839 -1.420 1.00 51.00 C ATOM 0 H ALA A 35 -8.765 3.250 -3.814 1.00 33.03 H new ATOM 0 HA ALA A 35 -9.985 1.190 -2.382 1.00 14.53 H new ATOM 0 HB1 ALA A 35 -9.315 2.554 -0.415 1.00 51.00 H new ATOM 0 HB2 ALA A 35 -8.009 2.438 -1.619 1.00 51.00 H new ATOM 0 HB3 ALA A 35 -8.978 3.926 -1.497 1.00 51.00 H new ATOM 480 N PRO A 36 -12.267 1.815 -1.661 1.00 34.24 N ATOM 481 CA PRO A 36 -13.634 2.116 -1.209 1.00 10.25 C ATOM 482 C PRO A 36 -13.673 3.207 -0.148 1.00 44.41 C ATOM 483 O PRO A 36 -14.574 4.044 -0.139 1.00 33.33 O ATOM 484 CB PRO A 36 -14.113 0.791 -0.627 1.00 45.44 C ATOM 485 CG PRO A 36 -13.359 -0.226 -1.389 1.00 74.01 C ATOM 486 CD PRO A 36 -12.001 0.367 -1.630 1.00 3.13 C ATOM 0 HA PRO A 36 -14.255 2.492 -2.022 1.00 10.25 H new ATOM 0 HB2 PRO A 36 -13.905 0.725 0.441 1.00 45.44 H new ATOM 0 HB3 PRO A 36 -15.189 0.666 -0.750 1.00 45.44 H new ATOM 0 HG2 PRO A 36 -13.285 -1.158 -0.829 1.00 74.01 H new ATOM 0 HG3 PRO A 36 -13.857 -0.458 -2.330 1.00 74.01 H new ATOM 0 HD2 PRO A 36 -11.300 0.103 -0.838 1.00 3.13 H new ATOM 0 HD3 PRO A 36 -11.569 0.017 -2.568 1.00 3.13 H new ATOM 494 N PHE A 37 -12.704 3.217 0.723 1.00 50.13 N ATOM 495 CA PHE A 37 -12.629 4.245 1.701 1.00 33.14 C ATOM 496 C PHE A 37 -11.200 4.702 1.776 1.00 42.45 C ATOM 497 O PHE A 37 -10.838 5.678 1.122 1.00 74.13 O ATOM 498 CB PHE A 37 -13.163 3.770 3.067 1.00 4.43 C ATOM 499 CG PHE A 37 -13.229 4.854 4.106 1.00 3.13 C ATOM 500 CD1 PHE A 37 -14.343 5.661 4.199 1.00 72.24 C ATOM 501 CD2 PHE A 37 -12.178 5.068 4.983 1.00 4.43 C ATOM 502 CE1 PHE A 37 -14.411 6.658 5.143 1.00 35.51 C ATOM 503 CE2 PHE A 37 -12.241 6.064 5.926 1.00 70.41 C ATOM 504 CZ PHE A 37 -13.358 6.859 6.007 1.00 12.03 C ATOM 0 H PHE A 37 -11.959 2.522 0.769 1.00 50.13 H new ATOM 0 HA PHE A 37 -13.265 5.083 1.416 1.00 33.14 H new ATOM 0 HB2 PHE A 37 -14.160 3.350 2.930 1.00 4.43 H new ATOM 0 HB3 PHE A 37 -12.526 2.966 3.435 1.00 4.43 H new ATOM 0 HD1 PHE A 37 -15.171 5.508 3.523 1.00 72.24 H new ATOM 0 HD2 PHE A 37 -11.299 4.444 4.924 1.00 4.43 H new ATOM 0 HE1 PHE A 37 -15.289 7.283 5.207 1.00 35.51 H new ATOM 0 HE2 PHE A 37 -11.414 6.222 6.603 1.00 70.41 H new ATOM 0 HZ PHE A 37 -13.410 7.642 6.749 1.00 12.03 H new ATOM 514 N ALA A 38 -10.389 3.931 2.488 1.00 43.31 N ATOM 515 CA ALA A 38 -8.966 4.162 2.664 1.00 31.22 C ATOM 516 C ALA A 38 -8.441 3.263 3.750 1.00 25.43 C ATOM 517 O ALA A 38 -8.518 3.596 4.947 1.00 14.32 O ATOM 518 CB ALA A 38 -8.618 5.614 3.008 1.00 60.31 C ATOM 0 H ALA A 38 -10.718 3.098 2.976 1.00 43.31 H new ATOM 0 HA ALA A 38 -8.497 3.940 1.705 1.00 31.22 H new ATOM 0 HB1 ALA A 38 -7.539 5.712 3.125 1.00 60.31 H new ATOM 0 HB2 ALA A 38 -8.957 6.269 2.206 1.00 60.31 H new ATOM 0 HB3 ALA A 38 -9.111 5.895 3.939 1.00 60.31 H new ATOM 524 N ARG A 39 -8.025 2.081 3.376 1.00 52.41 N ATOM 525 CA ARG A 39 -7.314 1.207 4.306 1.00 73.10 C ATOM 526 C ARG A 39 -5.846 1.677 4.464 1.00 23.43 C ATOM 527 O ARG A 39 -5.565 2.849 4.247 1.00 12.32 O ATOM 528 CB ARG A 39 -7.452 -0.268 3.891 1.00 53.31 C ATOM 529 CG ARG A 39 -8.801 -0.860 4.285 1.00 12.34 C ATOM 530 CD ARG A 39 -8.936 -2.317 3.889 1.00 31.23 C ATOM 531 NE ARG A 39 -9.042 -2.482 2.450 1.00 24.23 N ATOM 532 CZ ARG A 39 -9.329 -3.627 1.822 1.00 12.10 C ATOM 533 NH1 ARG A 39 -9.432 -4.769 2.500 1.00 24.52 N1+ ATOM 534 NH2 ARG A 39 -9.497 -3.619 0.504 1.00 70.03 N ATOM 0 H ARG A 39 -8.159 1.693 2.442 1.00 52.41 H new ATOM 0 HA ARG A 39 -7.770 1.277 5.294 1.00 73.10 H new ATOM 0 HB2 ARG A 39 -7.323 -0.352 2.812 1.00 53.31 H new ATOM 0 HB3 ARG A 39 -6.654 -0.849 4.354 1.00 53.31 H new ATOM 0 HG2 ARG A 39 -8.934 -0.766 5.363 1.00 12.34 H new ATOM 0 HG3 ARG A 39 -9.598 -0.284 3.814 1.00 12.34 H new ATOM 0 HD2 ARG A 39 -8.073 -2.874 4.255 1.00 31.23 H new ATOM 0 HD3 ARG A 39 -9.817 -2.743 4.369 1.00 31.23 H new ATOM 0 HE ARG A 39 -8.885 -1.657 1.871 1.00 24.23 H new ATOM 0 HH11 ARG A 39 -9.291 -4.777 3.510 1.00 24.52 H new ATOM 0 HH12 ARG A 39 -9.651 -5.636 2.009 1.00 24.52 H new ATOM 0 HH21 ARG A 39 -9.407 -2.746 -0.016 1.00 70.03 H new ATOM 0 HH22 ARG A 39 -9.716 -4.485 0.013 1.00 70.03 H new