USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, 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 H1 : A 1 CYS N : A 39 ARG C :(NH2R) 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+ 121:sc= 0.433 (180deg=-0.0345) 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= -0.244 USER MOD Single : A 25 ASN : amide:sc= -3.52 K(o=-3.5,f=-10!) 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 -5.598 2.156 2.883 1.00 12.35 N ATOM 2 CA CYS A 1 -4.486 2.771 2.228 1.00 63.42 C ATOM 3 C CYS A 1 -4.853 3.078 0.798 1.00 55.21 C ATOM 4 O CYS A 1 -4.313 2.518 -0.162 1.00 31.32 O ATOM 5 CB CYS A 1 -3.209 1.912 2.374 1.00 42.51 C ATOM 6 SG CYS A 1 -3.499 0.119 2.209 1.00 13.11 S ATOM 0 H3 CYS A 1 -5.319 1.218 3.234 1.00 12.35 H new ATOM 0 HA CYS A 1 -4.249 3.720 2.708 1.00 63.42 H new ATOM 0 HB2 CYS A 1 -2.486 2.224 1.620 1.00 42.51 H new ATOM 0 HB3 CYS A 1 -2.760 2.109 3.348 1.00 42.51 H new ATOM 11 N GLU A 2 -5.787 3.997 0.685 1.00 34.10 N ATOM 12 CA GLU A 2 -6.361 4.408 -0.572 1.00 14.12 C ATOM 13 C GLU A 2 -5.495 5.530 -1.122 1.00 64.33 C ATOM 14 O GLU A 2 -5.397 5.747 -2.338 1.00 12.24 O ATOM 15 CB GLU A 2 -7.782 4.912 -0.294 1.00 71.21 C ATOM 16 CG GLU A 2 -8.601 5.281 -1.513 1.00 43.11 C ATOM 17 CD GLU A 2 -9.923 5.892 -1.130 1.00 21.41 C ATOM 18 OE1 GLU A 2 -9.981 7.118 -0.924 1.00 72.34 O1- ATOM 19 OE2 GLU A 2 -10.937 5.164 -1.006 1.00 25.24 O ATOM 0 H GLU A 2 -6.177 4.491 1.488 1.00 34.10 H new ATOM 0 HA GLU A 2 -6.404 3.592 -1.294 1.00 14.12 H new ATOM 0 HB2 GLU A 2 -8.318 4.142 0.261 1.00 71.21 H new ATOM 0 HB3 GLU A 2 -7.717 5.786 0.355 1.00 71.21 H new ATOM 0 HG2 GLU A 2 -8.040 5.983 -2.130 1.00 43.11 H new ATOM 0 HG3 GLU A 2 -8.773 4.392 -2.119 1.00 43.11 H new ATOM 26 N ALA A 3 -4.853 6.220 -0.216 1.00 3.14 N ATOM 27 CA ALA A 3 -3.908 7.223 -0.545 1.00 2.42 C ATOM 28 C ALA A 3 -2.574 6.531 -0.712 1.00 43.04 C ATOM 29 O ALA A 3 -1.868 6.255 0.259 1.00 5.13 O ATOM 30 CB ALA A 3 -3.848 8.293 0.537 1.00 12.51 C ATOM 0 H ALA A 3 -4.984 6.088 0.787 1.00 3.14 H new ATOM 0 HA ALA A 3 -4.190 7.735 -1.465 1.00 2.42 H new ATOM 0 HB1 ALA A 3 -3.115 9.050 0.259 1.00 12.51 H new ATOM 0 HB2 ALA A 3 -4.828 8.758 0.643 1.00 12.51 H new ATOM 0 HB3 ALA A 3 -3.558 7.837 1.484 1.00 12.51 H new ATOM 36 N ILE A 4 -2.287 6.184 -1.934 1.00 2.52 N ATOM 37 CA ILE A 4 -1.107 5.409 -2.277 1.00 45.02 C ATOM 38 C ILE A 4 0.091 6.326 -2.567 1.00 0.35 C ATOM 39 O ILE A 4 1.237 5.904 -2.520 1.00 54.41 O ATOM 40 CB ILE A 4 -1.406 4.463 -3.493 1.00 44.01 C ATOM 41 CG1 ILE A 4 -2.620 3.571 -3.167 1.00 2.13 C ATOM 42 CG2 ILE A 4 -0.191 3.591 -3.841 1.00 40.55 C ATOM 43 CD1 ILE A 4 -3.020 2.621 -4.277 1.00 15.32 C ATOM 0 H ILE A 4 -2.866 6.429 -2.737 1.00 2.52 H new ATOM 0 HA ILE A 4 -0.845 4.788 -1.421 1.00 45.02 H new ATOM 0 HB ILE A 4 -1.628 5.084 -4.361 1.00 44.01 H new ATOM 0 HG12 ILE A 4 -2.398 2.990 -2.272 1.00 2.13 H new ATOM 0 HG13 ILE A 4 -3.470 4.210 -2.929 1.00 2.13 H new ATOM 0 HG21 ILE A 4 -0.434 2.949 -4.687 1.00 40.55 H new ATOM 0 HG22 ILE A 4 0.653 4.230 -4.101 1.00 40.55 H new ATOM 0 HG23 ILE A 4 0.072 2.974 -2.982 1.00 40.55 H new ATOM 0 HD11 ILE A 4 -3.882 2.034 -3.960 1.00 15.32 H new ATOM 0 HD12 ILE A 4 -3.278 3.192 -5.169 1.00 15.32 H new ATOM 0 HD13 ILE A 4 -2.188 1.953 -4.501 1.00 15.32 H new ATOM 55 N TYR A 5 -0.174 7.586 -2.801 1.00 41.11 N ATOM 56 CA TYR A 5 0.899 8.538 -3.061 1.00 11.12 C ATOM 57 C TYR A 5 1.347 9.114 -1.724 1.00 1.14 C ATOM 58 O TYR A 5 2.486 9.529 -1.542 1.00 51.03 O ATOM 59 CB TYR A 5 0.394 9.660 -3.964 1.00 15.22 C ATOM 60 CG TYR A 5 1.484 10.429 -4.683 1.00 72.42 C ATOM 61 CD1 TYR A 5 2.182 11.456 -4.062 1.00 11.24 C ATOM 62 CD2 TYR A 5 1.817 10.114 -5.991 1.00 21.25 C ATOM 63 CE1 TYR A 5 3.176 12.139 -4.724 1.00 24.15 C ATOM 64 CE2 TYR A 5 2.809 10.792 -6.655 1.00 0.25 C ATOM 65 CZ TYR A 5 3.484 11.802 -6.018 1.00 52.44 C ATOM 66 OH TYR A 5 4.475 12.472 -6.679 1.00 62.02 O ATOM 0 H TYR A 5 -1.113 7.984 -2.819 1.00 41.11 H new ATOM 0 HA TYR A 5 1.731 8.042 -3.561 1.00 11.12 H new ATOM 0 HB2 TYR A 5 -0.283 9.235 -4.706 1.00 15.22 H new ATOM 0 HB3 TYR A 5 -0.189 10.358 -3.363 1.00 15.22 H new ATOM 0 HD1 TYR A 5 1.941 11.723 -3.044 1.00 11.24 H new ATOM 0 HD2 TYR A 5 1.287 9.321 -6.497 1.00 21.25 H new ATOM 0 HE1 TYR A 5 3.711 12.936 -4.228 1.00 24.15 H new ATOM 0 HE2 TYR A 5 3.057 10.532 -7.673 1.00 0.25 H new ATOM 0 HH TYR A 5 4.567 12.109 -7.585 1.00 62.02 H new ATOM 76 N ALA A 6 0.426 9.128 -0.792 1.00 73.24 N ATOM 77 CA ALA A 6 0.694 9.598 0.565 1.00 51.24 C ATOM 78 C ALA A 6 0.981 8.412 1.495 1.00 23.24 C ATOM 79 O ALA A 6 1.007 8.545 2.723 1.00 62.02 O ATOM 80 CB ALA A 6 -0.489 10.411 1.078 1.00 22.51 C ATOM 0 H ALA A 6 -0.533 8.816 -0.942 1.00 73.24 H new ATOM 0 HA ALA A 6 1.576 10.239 0.549 1.00 51.24 H new ATOM 0 HB1 ALA A 6 -0.281 10.757 2.090 1.00 22.51 H new ATOM 0 HB2 ALA A 6 -0.650 11.270 0.426 1.00 22.51 H new ATOM 0 HB3 ALA A 6 -1.383 9.788 1.085 1.00 22.51 H new ATOM 86 N ALA A 7 1.180 7.265 0.898 1.00 54.13 N ATOM 87 CA ALA A 7 1.472 6.027 1.603 1.00 21.31 C ATOM 88 C ALA A 7 2.965 5.954 1.982 1.00 51.45 C ATOM 89 O ALA A 7 3.764 6.772 1.500 1.00 71.54 O ATOM 90 CB ALA A 7 1.097 4.869 0.703 1.00 72.14 C ATOM 0 H ALA A 7 1.144 7.155 -0.115 1.00 54.13 H new ATOM 0 HA ALA A 7 0.896 5.984 2.527 1.00 21.31 H new ATOM 0 HB1 ALA A 7 1.308 3.929 1.213 1.00 72.14 H new ATOM 0 HB2 ALA A 7 0.035 4.922 0.465 1.00 72.14 H new ATOM 0 HB3 ALA A 7 1.678 4.921 -0.218 1.00 72.14 H new ATOM 96 N PRO A 8 3.371 5.026 2.877 1.00 40.40 N ATOM 97 CA PRO A 8 4.782 4.814 3.177 1.00 74.12 C ATOM 98 C PRO A 8 5.445 3.955 2.091 1.00 51.43 C ATOM 99 O PRO A 8 4.755 3.312 1.299 1.00 33.44 O ATOM 100 CB PRO A 8 4.759 4.081 4.516 1.00 42.14 C ATOM 101 CG PRO A 8 3.467 3.342 4.526 1.00 4.32 C ATOM 102 CD PRO A 8 2.499 4.145 3.696 1.00 44.11 C ATOM 0 HA PRO A 8 5.353 5.741 3.214 1.00 74.12 H new ATOM 0 HB2 PRO A 8 5.605 3.399 4.608 1.00 42.14 H new ATOM 0 HB3 PRO A 8 4.821 4.780 5.350 1.00 42.14 H new ATOM 0 HG2 PRO A 8 3.591 2.341 4.114 1.00 4.32 H new ATOM 0 HG3 PRO A 8 3.097 3.224 5.545 1.00 4.32 H new ATOM 0 HD2 PRO A 8 1.881 3.501 3.070 1.00 44.11 H new ATOM 0 HD3 PRO A 8 1.822 4.725 4.323 1.00 44.11 H new ATOM 110 N LYS A 9 6.759 3.944 2.061 1.00 2.52 N ATOM 111 CA LYS A 9 7.514 3.216 1.031 1.00 0.11 C ATOM 112 C LYS A 9 7.563 1.709 1.324 1.00 41.52 C ATOM 113 O LYS A 9 7.302 1.274 2.457 1.00 61.02 O ATOM 114 CB LYS A 9 8.945 3.773 0.932 1.00 72.44 C ATOM 115 CG LYS A 9 9.774 3.609 2.212 1.00 41.42 C ATOM 116 CD LYS A 9 11.202 4.126 2.059 1.00 42.34 C ATOM 117 CE LYS A 9 11.241 5.616 1.769 1.00 71.33 C ATOM 118 NZ LYS A 9 12.619 6.141 1.677 1.00 33.12 N1+ ATOM 0 H LYS A 9 7.344 4.432 2.739 1.00 2.52 H new ATOM 0 HA LYS A 9 6.999 3.358 0.081 1.00 0.11 H new ATOM 0 HB2 LYS A 9 9.461 3.274 0.112 1.00 72.44 H new ATOM 0 HB3 LYS A 9 8.894 4.832 0.679 1.00 72.44 H new ATOM 0 HG2 LYS A 9 9.285 4.141 3.028 1.00 41.42 H new ATOM 0 HG3 LYS A 9 9.801 2.555 2.490 1.00 41.42 H new ATOM 0 HD2 LYS A 9 11.762 3.920 2.971 1.00 42.34 H new ATOM 0 HD3 LYS A 9 11.698 3.587 1.252 1.00 42.34 H new ATOM 0 HE2 LYS A 9 10.717 5.814 0.834 1.00 71.33 H new ATOM 0 HE3 LYS A 9 10.705 6.149 2.554 1.00 71.33 H new ATOM 0 HZ1 LYS A 9 12.589 7.161 1.478 1.00 33.12 H new ATOM 0 HZ2 LYS A 9 13.113 5.978 2.577 1.00 33.12 H new ATOM 0 HZ3 LYS A 9 13.126 5.654 0.911 1.00 33.12 H new ATOM 132 N CYS A 10 7.892 0.934 0.310 1.00 32.32 N ATOM 133 CA CYS A 10 8.008 -0.501 0.436 1.00 70.20 C ATOM 134 C CYS A 10 9.004 -1.052 -0.569 1.00 14.32 C ATOM 135 O CYS A 10 9.278 -0.430 -1.616 1.00 12.24 O ATOM 136 CB CYS A 10 6.658 -1.168 0.185 1.00 44.34 C ATOM 137 SG CYS A 10 5.958 -0.857 -1.480 1.00 44.21 S ATOM 0 H CYS A 10 8.087 1.285 -0.628 1.00 32.32 H new ATOM 0 HA CYS A 10 8.350 -0.715 1.449 1.00 70.20 H new ATOM 0 HB2 CYS A 10 6.766 -2.244 0.325 1.00 44.34 H new ATOM 0 HB3 CYS A 10 5.949 -0.818 0.935 1.00 44.34 H new ATOM 142 N ARG A 11 9.574 -2.176 -0.242 1.00 31.22 N ATOM 143 CA ARG A 11 10.408 -2.914 -1.158 1.00 54.54 C ATOM 144 C ARG A 11 9.729 -4.232 -1.459 1.00 2.15 C ATOM 145 O ARG A 11 9.828 -4.777 -2.557 1.00 61.14 O ATOM 146 CB ARG A 11 11.783 -3.185 -0.579 1.00 31.20 C ATOM 147 CG ARG A 11 12.612 -1.958 -0.289 1.00 22.15 C ATOM 148 CD ARG A 11 14.033 -2.348 0.074 1.00 75.23 C ATOM 149 NE ARG A 11 14.706 -3.043 -1.044 1.00 61.42 N ATOM 150 CZ ARG A 11 16.029 -3.123 -1.230 1.00 75.43 C ATOM 151 NH1 ARG A 11 16.860 -2.640 -0.317 1.00 42.24 N1+ ATOM 152 NH2 ARG A 11 16.519 -3.724 -2.317 1.00 75.30 N ATOM 0 H ARG A 11 9.475 -2.613 0.674 1.00 31.22 H new ATOM 0 HA ARG A 11 10.541 -2.319 -2.062 1.00 54.54 H new ATOM 0 HB2 ARG A 11 11.665 -3.751 0.345 1.00 31.20 H new ATOM 0 HB3 ARG A 11 12.333 -3.820 -1.274 1.00 31.20 H new ATOM 0 HG2 ARG A 11 12.620 -1.303 -1.161 1.00 22.15 H new ATOM 0 HG3 ARG A 11 12.163 -1.394 0.529 1.00 22.15 H new ATOM 0 HD2 ARG A 11 14.599 -1.456 0.343 1.00 75.23 H new ATOM 0 HD3 ARG A 11 14.021 -2.995 0.951 1.00 75.23 H new ATOM 0 HE ARG A 11 14.110 -3.501 -1.733 1.00 61.42 H new ATOM 0 HH11 ARG A 11 16.492 -2.206 0.529 1.00 42.24 H new ATOM 0 HH12 ARG A 11 17.868 -2.702 -0.461 1.00 42.24 H new ATOM 0 HH21 ARG A 11 15.885 -4.124 -3.008 1.00 75.30 H new ATOM 0 HH22 ARG A 11 17.528 -3.783 -2.456 1.00 75.30 H new ATOM 166 N ARG A 12 9.059 -4.739 -0.456 1.00 60.55 N ATOM 167 CA ARG A 12 8.320 -5.965 -0.537 1.00 42.13 C ATOM 168 C ARG A 12 6.983 -5.819 0.115 1.00 54.44 C ATOM 169 O ARG A 12 6.773 -4.900 0.907 1.00 74.32 O ATOM 170 CB ARG A 12 9.121 -7.132 0.038 1.00 63.13 C ATOM 171 CG ARG A 12 9.838 -6.844 1.335 1.00 33.41 C ATOM 172 CD ARG A 12 10.748 -7.998 1.744 1.00 65.11 C ATOM 173 NE ARG A 12 10.010 -9.243 2.007 1.00 72.52 N ATOM 174 CZ ARG A 12 10.568 -10.432 2.276 1.00 60.12 C ATOM 175 NH1 ARG A 12 11.893 -10.547 2.332 1.00 73.32 N1+ ATOM 176 NH2 ARG A 12 9.796 -11.499 2.519 1.00 63.24 N ATOM 0 H ARG A 12 9.014 -4.296 0.462 1.00 60.55 H new ATOM 0 HA ARG A 12 8.144 -6.193 -1.588 1.00 42.13 H new ATOM 0 HB2 ARG A 12 8.446 -7.973 0.194 1.00 63.13 H new ATOM 0 HB3 ARG A 12 9.856 -7.447 -0.703 1.00 63.13 H new ATOM 0 HG2 ARG A 12 10.429 -5.934 1.230 1.00 33.41 H new ATOM 0 HG3 ARG A 12 9.107 -6.660 2.122 1.00 33.41 H new ATOM 0 HD2 ARG A 12 11.479 -8.175 0.955 1.00 65.11 H new ATOM 0 HD3 ARG A 12 11.305 -7.716 2.638 1.00 65.11 H new ATOM 0 HE ARG A 12 8.991 -9.198 1.983 1.00 72.52 H new ATOM 0 HH11 ARG A 12 12.483 -9.731 2.170 1.00 73.32 H new ATOM 0 HH12 ARG A 12 12.318 -11.451 2.537 1.00 73.32 H new ATOM 0 HH21 ARG A 12 8.780 -11.409 2.500 1.00 63.24 H new ATOM 0 HH22 ARG A 12 10.224 -12.402 2.723 1.00 63.24 H new ATOM 190 N ASP A 13 6.081 -6.726 -0.213 1.00 53.24 N ATOM 191 CA ASP A 13 4.714 -6.705 0.253 1.00 11.43 C ATOM 192 C ASP A 13 4.642 -6.725 1.745 1.00 4.40 C ATOM 193 O ASP A 13 3.765 -6.109 2.344 1.00 61.00 O ATOM 194 CB ASP A 13 3.965 -7.902 -0.271 1.00 24.21 C ATOM 195 CG ASP A 13 3.720 -7.896 -1.755 1.00 54.42 C ATOM 196 OD1 ASP A 13 3.358 -6.825 -2.321 1.00 62.22 O ATOM 197 OD2 ASP A 13 3.856 -8.983 -2.391 1.00 23.34 O1- ATOM 0 H ASP A 13 6.288 -7.515 -0.826 1.00 53.24 H new ATOM 0 HA ASP A 13 4.265 -5.783 -0.115 1.00 11.43 H new ATOM 0 HB2 ASP A 13 4.522 -8.803 -0.013 1.00 24.21 H new ATOM 0 HB3 ASP A 13 3.005 -7.964 0.241 1.00 24.21 H new ATOM 202 N SER A 14 5.581 -7.401 2.332 1.00 64.41 N ATOM 203 CA SER A 14 5.657 -7.556 3.762 1.00 21.02 C ATOM 204 C SER A 14 5.908 -6.234 4.477 1.00 45.45 C ATOM 205 O SER A 14 5.541 -6.078 5.646 1.00 11.41 O ATOM 206 CB SER A 14 6.720 -8.558 4.090 1.00 32.30 C ATOM 207 OG SER A 14 7.889 -8.257 3.381 1.00 62.02 O ATOM 0 H SER A 14 6.332 -7.871 1.827 1.00 64.41 H new ATOM 0 HA SER A 14 4.692 -7.915 4.119 1.00 21.02 H new ATOM 0 HB2 SER A 14 6.921 -8.551 5.161 1.00 32.30 H new ATOM 0 HB3 SER A 14 6.378 -9.561 3.836 1.00 32.30 H new ATOM 0 HG SER A 14 8.651 -8.245 3.997 1.00 62.02 H new ATOM 213 N ASP A 15 6.525 -5.268 3.769 1.00 10.51 N ATOM 214 CA ASP A 15 6.734 -3.922 4.347 1.00 50.14 C ATOM 215 C ASP A 15 5.395 -3.278 4.605 1.00 3.53 C ATOM 216 O ASP A 15 5.236 -2.462 5.519 1.00 64.25 O ATOM 217 CB ASP A 15 7.543 -2.981 3.425 1.00 52.34 C ATOM 218 CG ASP A 15 8.973 -3.386 3.205 1.00 43.44 C ATOM 219 OD1 ASP A 15 9.746 -3.475 4.180 1.00 11.01 O1- ATOM 220 OD2 ASP A 15 9.364 -3.626 2.056 1.00 12.32 O ATOM 0 H ASP A 15 6.880 -5.387 2.820 1.00 10.51 H new ATOM 0 HA ASP A 15 7.303 -4.064 5.266 1.00 50.14 H new ATOM 0 HB2 ASP A 15 7.043 -2.926 2.458 1.00 52.34 H new ATOM 0 HB3 ASP A 15 7.526 -1.977 3.850 1.00 52.34 H new ATOM 225 N CYS A 16 4.425 -3.691 3.838 1.00 22.54 N ATOM 226 CA CYS A 16 3.122 -3.142 3.888 1.00 31.42 C ATOM 227 C CYS A 16 2.222 -4.004 4.765 1.00 24.35 C ATOM 228 O CYS A 16 2.164 -5.227 4.603 1.00 13.30 O ATOM 229 CB CYS A 16 2.613 -3.066 2.483 1.00 0.11 C ATOM 230 SG CYS A 16 3.755 -2.176 1.392 1.00 2.23 S ATOM 0 H CYS A 16 4.533 -4.436 3.149 1.00 22.54 H new ATOM 0 HA CYS A 16 3.133 -2.145 4.328 1.00 31.42 H new ATOM 0 HB2 CYS A 16 2.457 -4.074 2.099 1.00 0.11 H new ATOM 0 HB3 CYS A 16 1.643 -2.569 2.476 1.00 0.11 H new ATOM 235 N PRO A 17 1.543 -3.392 5.724 1.00 41.12 N ATOM 236 CA PRO A 17 0.702 -4.106 6.666 1.00 52.52 C ATOM 237 C PRO A 17 -0.762 -4.276 6.216 1.00 60.51 C ATOM 238 O PRO A 17 -1.270 -3.544 5.355 1.00 11.53 O ATOM 239 CB PRO A 17 0.765 -3.201 7.885 1.00 63.44 C ATOM 240 CG PRO A 17 0.857 -1.819 7.327 1.00 32.34 C ATOM 241 CD PRO A 17 1.560 -1.937 6.003 1.00 64.10 C ATOM 0 HA PRO A 17 1.046 -5.130 6.812 1.00 52.52 H new ATOM 0 HB2 PRO A 17 -0.120 -3.317 8.511 1.00 63.44 H new ATOM 0 HB3 PRO A 17 1.629 -3.435 8.508 1.00 63.44 H new ATOM 0 HG2 PRO A 17 -0.135 -1.385 7.202 1.00 32.34 H new ATOM 0 HG3 PRO A 17 1.409 -1.164 8.002 1.00 32.34 H new ATOM 0 HD2 PRO A 17 1.045 -1.374 5.225 1.00 64.10 H new ATOM 0 HD3 PRO A 17 2.578 -1.551 6.055 1.00 64.10 H new ATOM 249 N GLY A 18 -1.410 -5.261 6.805 1.00 63.04 N ATOM 250 CA GLY A 18 -2.820 -5.501 6.617 1.00 61.33 C ATOM 251 C GLY A 18 -3.221 -5.834 5.200 1.00 1.41 C ATOM 252 O GLY A 18 -2.883 -6.896 4.678 1.00 21.21 O ATOM 0 H GLY A 18 -0.962 -5.925 7.436 1.00 63.04 H new ATOM 0 HA2 GLY A 18 -3.125 -6.320 7.268 1.00 61.33 H new ATOM 0 HA3 GLY A 18 -3.371 -4.617 6.938 1.00 61.33 H new ATOM 256 N ALA A 19 -3.944 -4.929 4.588 1.00 1.21 N ATOM 257 CA ALA A 19 -4.477 -5.118 3.252 1.00 73.33 C ATOM 258 C ALA A 19 -3.688 -4.293 2.264 1.00 62.14 C ATOM 259 O ALA A 19 -4.025 -4.212 1.077 1.00 60.13 O ATOM 260 CB ALA A 19 -5.948 -4.726 3.220 1.00 74.22 C ATOM 0 H ALA A 19 -4.184 -4.029 5.004 1.00 1.21 H new ATOM 0 HA ALA A 19 -4.391 -6.169 2.976 1.00 73.33 H new ATOM 0 HB1 ALA A 19 -6.341 -4.871 2.214 1.00 74.22 H new ATOM 0 HB2 ALA A 19 -6.506 -5.348 3.920 1.00 74.22 H new ATOM 0 HB3 ALA A 19 -6.052 -3.678 3.503 1.00 74.22 H new ATOM 266 N CYS A 20 -2.644 -3.680 2.753 1.00 42.21 N ATOM 267 CA CYS A 20 -1.796 -2.903 1.935 1.00 53.32 C ATOM 268 C CYS A 20 -0.693 -3.797 1.440 1.00 24.34 C ATOM 269 O CYS A 20 -0.134 -4.591 2.207 1.00 61.14 O ATOM 270 CB CYS A 20 -1.192 -1.763 2.734 1.00 63.21 C ATOM 271 SG CYS A 20 -2.396 -0.747 3.663 1.00 1.11 S ATOM 0 H CYS A 20 -2.369 -3.715 3.735 1.00 42.21 H new ATOM 0 HA CYS A 20 -2.363 -2.482 1.105 1.00 53.32 H new ATOM 0 HB2 CYS A 20 -0.468 -2.176 3.437 1.00 63.21 H new ATOM 0 HB3 CYS A 20 -0.641 -1.114 2.053 1.00 63.21 H new ATOM 276 N ILE A 21 -0.389 -3.687 0.201 1.00 72.23 N ATOM 277 CA ILE A 21 0.664 -4.454 -0.421 1.00 1.15 C ATOM 278 C ILE A 21 1.627 -3.490 -1.073 1.00 0.21 C ATOM 279 O ILE A 21 1.386 -2.268 -1.056 1.00 62.24 O ATOM 280 CB ILE A 21 0.128 -5.486 -1.457 1.00 21.22 C ATOM 281 CG1 ILE A 21 -0.775 -4.809 -2.506 1.00 14.11 C ATOM 282 CG2 ILE A 21 -0.596 -6.636 -0.757 1.00 42.40 C ATOM 283 CD1 ILE A 21 -1.330 -5.761 -3.546 1.00 35.20 C ATOM 0 H ILE A 21 -0.867 -3.051 -0.438 1.00 72.23 H new ATOM 0 HA ILE A 21 1.168 -5.039 0.348 1.00 1.15 H new ATOM 0 HB ILE A 21 0.984 -5.904 -1.986 1.00 21.22 H new ATOM 0 HG12 ILE A 21 -1.605 -4.321 -1.995 1.00 14.11 H new ATOM 0 HG13 ILE A 21 -0.206 -4.027 -3.010 1.00 14.11 H new ATOM 0 HG21 ILE A 21 -0.961 -7.343 -1.502 1.00 42.40 H new ATOM 0 HG22 ILE A 21 0.094 -7.143 -0.082 1.00 42.40 H new ATOM 0 HG23 ILE A 21 -1.438 -6.243 -0.187 1.00 42.40 H new ATOM 0 HD11 ILE A 21 -1.955 -5.209 -4.248 1.00 35.20 H new ATOM 0 HD12 ILE A 21 -0.507 -6.231 -4.085 1.00 35.20 H new ATOM 0 HD13 ILE A 21 -1.927 -6.529 -3.054 1.00 35.20 H new ATOM 295 N CYS A 22 2.686 -3.984 -1.647 1.00 0.53 N ATOM 296 CA CYS A 22 3.655 -3.091 -2.219 1.00 2.00 C ATOM 297 C CYS A 22 3.268 -2.825 -3.655 1.00 4.13 C ATOM 298 O CYS A 22 3.152 -3.756 -4.464 1.00 52.32 O ATOM 299 CB CYS A 22 5.064 -3.681 -2.119 1.00 45.34 C ATOM 300 SG CYS A 22 6.401 -2.524 -2.560 1.00 23.24 S ATOM 0 H CYS A 22 2.899 -4.978 -1.732 1.00 0.53 H new ATOM 0 HA CYS A 22 3.667 -2.151 -1.668 1.00 2.00 H new ATOM 0 HB2 CYS A 22 5.226 -4.032 -1.100 1.00 45.34 H new ATOM 0 HB3 CYS A 22 5.126 -4.553 -2.770 1.00 45.34 H new ATOM 305 N ARG A 23 3.006 -1.579 -3.961 1.00 74.13 N ATOM 306 CA ARG A 23 2.567 -1.194 -5.267 1.00 63.44 C ATOM 307 C ARG A 23 3.775 -0.880 -6.137 1.00 35.51 C ATOM 308 O ARG A 23 4.883 -0.690 -5.618 1.00 61.11 O ATOM 309 CB ARG A 23 1.658 0.011 -5.155 1.00 12.12 C ATOM 310 CG ARG A 23 0.439 -0.189 -4.257 1.00 23.33 C ATOM 311 CD ARG A 23 -0.784 -0.794 -4.963 1.00 72.22 C ATOM 312 NE ARG A 23 -0.565 -2.106 -5.605 1.00 41.43 N ATOM 313 CZ ARG A 23 -1.540 -3.001 -5.849 1.00 22.44 C ATOM 314 NH1 ARG A 23 -2.742 -2.869 -5.291 1.00 52.25 N1+ ATOM 315 NH2 ARG A 23 -1.289 -4.061 -6.603 1.00 21.32 N ATOM 0 H ARG A 23 3.094 -0.804 -3.304 1.00 74.13 H new ATOM 0 HA ARG A 23 2.011 -2.010 -5.729 1.00 63.44 H new ATOM 0 HB2 ARG A 23 2.238 0.852 -4.775 1.00 12.12 H new ATOM 0 HB3 ARG A 23 1.316 0.285 -6.153 1.00 12.12 H new ATOM 0 HG2 ARG A 23 0.719 -0.836 -3.426 1.00 23.33 H new ATOM 0 HG3 ARG A 23 0.157 0.774 -3.831 1.00 23.33 H new ATOM 0 HD2 ARG A 23 -1.588 -0.896 -4.235 1.00 72.22 H new ATOM 0 HD3 ARG A 23 -1.128 -0.091 -5.722 1.00 72.22 H new ATOM 0 HE ARG A 23 0.386 -2.349 -5.881 1.00 41.43 H new ATOM 0 HH11 ARG A 23 -2.933 -2.082 -4.670 1.00 52.25 H new ATOM 0 HH12 ARG A 23 -3.472 -3.555 -5.484 1.00 52.25 H new ATOM 0 HH21 ARG A 23 -0.358 -4.198 -6.997 1.00 21.32 H new ATOM 0 HH22 ARG A 23 -2.026 -4.741 -6.789 1.00 21.32 H new ATOM 329 N GLY A 24 3.553 -0.770 -7.436 1.00 64.51 N ATOM 330 CA GLY A 24 4.631 -0.578 -8.406 1.00 31.44 C ATOM 331 C GLY A 24 5.332 0.763 -8.300 1.00 54.22 C ATOM 332 O GLY A 24 6.364 0.985 -8.927 1.00 2.21 O ATOM 0 H GLY A 24 2.623 -0.811 -7.853 1.00 64.51 H new ATOM 0 HA2 GLY A 24 5.367 -1.371 -8.276 1.00 31.44 H new ATOM 0 HA3 GLY A 24 4.223 -0.684 -9.411 1.00 31.44 H new ATOM 336 N ASN A 25 4.794 1.633 -7.502 1.00 54.41 N ATOM 337 CA ASN A 25 5.373 2.941 -7.296 1.00 12.11 C ATOM 338 C ASN A 25 6.379 2.887 -6.146 1.00 3.02 C ATOM 339 O ASN A 25 7.219 3.772 -5.988 1.00 52.41 O ATOM 340 CB ASN A 25 4.267 3.975 -7.014 1.00 63.42 C ATOM 341 CG ASN A 25 3.526 3.764 -5.694 1.00 25.30 C ATOM 342 OD1 ASN A 25 3.442 2.644 -5.163 1.00 74.45 O ATOM 343 ND2 ASN A 25 2.958 4.822 -5.180 1.00 13.55 N ATOM 0 H ASN A 25 3.940 1.464 -6.971 1.00 54.41 H new ATOM 0 HA ASN A 25 5.899 3.248 -8.200 1.00 12.11 H new ATOM 0 HB2 ASN A 25 4.710 4.971 -7.013 1.00 63.42 H new ATOM 0 HB3 ASN A 25 3.545 3.948 -7.830 1.00 63.42 H new ATOM 0 HD21 ASN A 25 2.424 4.744 -4.314 1.00 13.55 H new ATOM 0 HD22 ASN A 25 3.049 5.726 -5.644 1.00 13.55 H new ATOM 350 N GLY A 26 6.288 1.835 -5.349 1.00 20.22 N ATOM 351 CA GLY A 26 7.212 1.632 -4.262 1.00 43.43 C ATOM 352 C GLY A 26 6.636 2.105 -2.964 1.00 13.21 C ATOM 353 O GLY A 26 7.367 2.399 -2.020 1.00 63.31 O ATOM 0 H GLY A 26 5.577 1.109 -5.441 1.00 20.22 H new ATOM 0 HA2 GLY A 26 7.462 0.574 -4.187 1.00 43.43 H new ATOM 0 HA3 GLY A 26 8.140 2.165 -4.466 1.00 43.43 H new ATOM 357 N TYR A 27 5.330 2.227 -2.946 1.00 4.12 N ATOM 358 CA TYR A 27 4.577 2.654 -1.794 1.00 32.11 C ATOM 359 C TYR A 27 3.579 1.564 -1.390 1.00 55.20 C ATOM 360 O TYR A 27 3.159 0.742 -2.225 1.00 75.44 O ATOM 361 CB TYR A 27 3.802 3.914 -2.139 1.00 13.22 C ATOM 362 CG TYR A 27 4.599 5.213 -2.281 1.00 42.54 C ATOM 363 CD1 TYR A 27 5.610 5.358 -3.223 1.00 2.04 C ATOM 364 CD2 TYR A 27 4.304 6.300 -1.485 1.00 43.55 C ATOM 365 CE1 TYR A 27 6.298 6.543 -3.354 1.00 1.45 C ATOM 366 CE2 TYR A 27 4.979 7.487 -1.614 1.00 0.33 C ATOM 367 CZ TYR A 27 5.974 7.607 -2.545 1.00 45.02 C ATOM 368 OH TYR A 27 6.648 8.797 -2.671 1.00 50.53 O ATOM 0 H TYR A 27 4.746 2.025 -3.758 1.00 4.12 H new ATOM 0 HA TYR A 27 5.266 2.846 -0.972 1.00 32.11 H new ATOM 0 HB2 TYR A 27 3.273 3.739 -3.076 1.00 13.22 H new ATOM 0 HB3 TYR A 27 3.045 4.065 -1.370 1.00 13.22 H new ATOM 0 HD1 TYR A 27 5.861 4.526 -3.864 1.00 2.04 H new ATOM 0 HD2 TYR A 27 3.524 6.215 -0.743 1.00 43.55 H new ATOM 0 HE1 TYR A 27 7.086 6.637 -4.086 1.00 1.45 H new ATOM 0 HE2 TYR A 27 4.725 8.325 -0.982 1.00 0.33 H new ATOM 0 HH TYR A 27 6.294 9.443 -2.025 1.00 50.53 H new ATOM 378 N CYS A 28 3.213 1.559 -0.134 1.00 31.11 N ATOM 379 CA CYS A 28 2.255 0.615 0.409 1.00 51.55 C ATOM 380 C CYS A 28 0.832 1.021 0.107 1.00 13.32 C ATOM 381 O CYS A 28 0.266 1.886 0.773 1.00 21.41 O ATOM 382 CB CYS A 28 2.452 0.449 1.905 1.00 40.41 C ATOM 383 SG CYS A 28 3.995 -0.391 2.326 1.00 13.41 S ATOM 0 H CYS A 28 3.574 2.218 0.555 1.00 31.11 H new ATOM 0 HA CYS A 28 2.435 -0.344 -0.077 1.00 51.55 H new ATOM 0 HB2 CYS A 28 2.438 1.431 2.379 1.00 40.41 H new ATOM 0 HB3 CYS A 28 1.614 -0.115 2.316 1.00 40.41 H new ATOM 388 N GLY A 29 0.253 0.387 -0.868 1.00 60.45 N ATOM 389 CA GLY A 29 -1.072 0.731 -1.271 1.00 34.44 C ATOM 390 C GLY A 29 -1.993 -0.427 -1.121 1.00 61.23 C ATOM 391 O GLY A 29 -1.553 -1.581 -1.158 1.00 4.45 O ATOM 0 H GLY A 29 0.680 -0.372 -1.398 1.00 60.45 H new ATOM 0 HA2 GLY A 29 -1.433 1.567 -0.672 1.00 34.44 H new ATOM 0 HA3 GLY A 29 -1.065 1.063 -2.309 1.00 34.44 H new ATOM 395 N GLU A 30 -3.238 -0.126 -0.934 1.00 32.52 N ATOM 396 CA GLU A 30 -4.279 -1.095 -0.732 1.00 53.42 C ATOM 397 C GLU A 30 -4.431 -2.009 -1.943 1.00 30.43 C ATOM 398 O GLU A 30 -3.994 -1.678 -3.069 1.00 21.11 O ATOM 399 CB GLU A 30 -5.550 -0.326 -0.435 1.00 34.41 C ATOM 400 CG GLU A 30 -6.696 -1.085 0.163 1.00 44.33 C ATOM 401 CD GLU A 30 -7.783 -0.127 0.558 1.00 23.13 C ATOM 402 OE1 GLU A 30 -7.646 0.581 1.581 1.00 62.31 O ATOM 403 OE2 GLU A 30 -8.782 -0.035 -0.162 1.00 13.12 O1- ATOM 0 H GLU A 30 -3.575 0.836 -0.916 1.00 32.52 H new ATOM 0 HA GLU A 30 -4.037 -1.753 0.102 1.00 53.42 H new ATOM 0 HB2 GLU A 30 -5.298 0.491 0.242 1.00 34.41 H new ATOM 0 HB3 GLU A 30 -5.895 0.125 -1.365 1.00 34.41 H new ATOM 0 HG2 GLU A 30 -7.079 -1.810 -0.555 1.00 44.33 H new ATOM 0 HG3 GLU A 30 -6.358 -1.647 1.034 1.00 44.33 H new ATOM 410 N ALA A 31 -5.029 -3.144 -1.691 1.00 12.34 N ATOM 411 CA ALA A 31 -5.225 -4.186 -2.670 1.00 13.33 C ATOM 412 C ALA A 31 -6.102 -3.685 -3.793 1.00 71.31 C ATOM 413 O ALA A 31 -5.632 -3.461 -4.908 1.00 53.35 O ATOM 414 CB ALA A 31 -5.829 -5.413 -2.008 1.00 13.32 C ATOM 0 H ALA A 31 -5.405 -3.378 -0.772 1.00 12.34 H new ATOM 0 HA ALA A 31 -4.261 -4.468 -3.094 1.00 13.33 H new ATOM 0 HB1 ALA A 31 -5.974 -6.195 -2.754 1.00 13.32 H new ATOM 0 HB2 ALA A 31 -5.157 -5.774 -1.229 1.00 13.32 H new ATOM 0 HB3 ALA A 31 -6.790 -5.152 -1.565 1.00 13.32 H new ATOM 420 N ILE A 32 -7.360 -3.510 -3.504 1.00 51.33 N ATOM 421 CA ILE A 32 -8.277 -2.962 -4.465 1.00 43.11 C ATOM 422 C ILE A 32 -9.082 -1.904 -3.780 1.00 22.11 C ATOM 423 O ILE A 32 -8.959 -0.711 -4.058 1.00 52.35 O ATOM 424 CB ILE A 32 -9.205 -4.047 -5.112 1.00 54.05 C ATOM 425 CG1 ILE A 32 -8.367 -5.149 -5.789 1.00 42.24 C ATOM 426 CG2 ILE A 32 -10.161 -3.411 -6.124 1.00 72.32 C ATOM 427 CD1 ILE A 32 -9.175 -6.303 -6.340 1.00 33.04 C ATOM 0 H ILE A 32 -7.778 -3.741 -2.603 1.00 51.33 H new ATOM 0 HA ILE A 32 -7.707 -2.538 -5.292 1.00 43.11 H new ATOM 0 HB ILE A 32 -9.796 -4.501 -4.317 1.00 54.05 H new ATOM 0 HG12 ILE A 32 -7.793 -4.704 -6.601 1.00 42.24 H new ATOM 0 HG13 ILE A 32 -7.649 -5.537 -5.067 1.00 42.24 H new ATOM 0 HG21 ILE A 32 -10.795 -4.183 -6.560 1.00 72.32 H new ATOM 0 HG22 ILE A 32 -10.784 -2.671 -5.621 1.00 72.32 H new ATOM 0 HG23 ILE A 32 -9.586 -2.926 -6.912 1.00 72.32 H new ATOM 0 HD11 ILE A 32 -8.505 -7.031 -6.798 1.00 33.04 H new ATOM 0 HD12 ILE A 32 -9.729 -6.779 -5.531 1.00 33.04 H new ATOM 0 HD13 ILE A 32 -9.875 -5.932 -7.089 1.00 33.04 H new ATOM 439 N TYR A 33 -9.843 -2.351 -2.874 1.00 2.15 N ATOM 440 CA TYR A 33 -10.659 -1.524 -2.013 1.00 22.40 C ATOM 441 C TYR A 33 -11.088 -2.372 -0.840 1.00 35.13 C ATOM 442 O TYR A 33 -11.967 -3.242 -0.970 1.00 22.44 O ATOM 443 CB TYR A 33 -11.880 -0.943 -2.752 1.00 32.01 C ATOM 444 CG TYR A 33 -12.604 0.131 -1.967 1.00 44.23 C ATOM 445 CD1 TYR A 33 -12.144 1.435 -1.983 1.00 52.34 C ATOM 446 CD2 TYR A 33 -13.738 -0.152 -1.217 1.00 75.33 C ATOM 447 CE1 TYR A 33 -12.781 2.428 -1.282 1.00 40.11 C ATOM 448 CE2 TYR A 33 -14.386 0.840 -0.508 1.00 45.34 C ATOM 449 CZ TYR A 33 -13.897 2.129 -0.547 1.00 45.42 C ATOM 450 OH TYR A 33 -14.531 3.122 0.147 1.00 71.20 O ATOM 0 H TYR A 33 -9.939 -3.348 -2.680 1.00 2.15 H new ATOM 0 HA TYR A 33 -10.078 -0.666 -1.675 1.00 22.40 H new ATOM 0 HB2 TYR A 33 -11.554 -0.528 -3.706 1.00 32.01 H new ATOM 0 HB3 TYR A 33 -12.577 -1.750 -2.977 1.00 32.01 H new ATOM 0 HD1 TYR A 33 -11.264 1.677 -2.560 1.00 52.34 H new ATOM 0 HD2 TYR A 33 -14.118 -1.162 -1.188 1.00 75.33 H new ATOM 0 HE1 TYR A 33 -12.404 3.440 -1.310 1.00 40.11 H new ATOM 0 HE2 TYR A 33 -15.267 0.609 0.072 1.00 45.34 H new ATOM 0 HH TYR A 33 -15.306 2.749 0.617 1.00 71.20 H new ATOM 460 N ALA A 34 -10.455 -2.160 0.266 1.00 11.32 N ATOM 461 CA ALA A 34 -10.668 -2.960 1.440 1.00 64.22 C ATOM 462 C ALA A 34 -11.575 -2.265 2.439 1.00 62.20 C ATOM 463 O ALA A 34 -11.874 -1.069 2.317 1.00 23.02 O ATOM 464 CB ALA A 34 -9.332 -3.300 2.085 1.00 64.53 C ATOM 0 H ALA A 34 -9.765 -1.418 0.388 1.00 11.32 H new ATOM 0 HA ALA A 34 -11.166 -3.880 1.132 1.00 64.22 H new ATOM 0 HB1 ALA A 34 -9.501 -3.907 2.975 1.00 64.53 H new ATOM 0 HB2 ALA A 34 -8.718 -3.857 1.378 1.00 64.53 H new ATOM 0 HB3 ALA A 34 -8.819 -2.380 2.365 1.00 64.53 H new ATOM 470 N ALA A 35 -12.019 -3.033 3.407 1.00 24.23 N ATOM 471 CA ALA A 35 -12.845 -2.558 4.494 1.00 32.30 C ATOM 472 C ALA A 35 -11.933 -1.880 5.534 1.00 73.12 C ATOM 473 O ALA A 35 -10.698 -1.966 5.406 1.00 62.23 O ATOM 474 CB ALA A 35 -13.574 -3.762 5.104 1.00 41.54 C ATOM 0 H ALA A 35 -11.811 -4.030 3.462 1.00 24.23 H new ATOM 0 HA ALA A 35 -13.584 -1.835 4.149 1.00 32.30 H new ATOM 0 HB1 ALA A 35 -14.204 -3.427 5.928 1.00 41.54 H new ATOM 0 HB2 ALA A 35 -14.194 -4.236 4.343 1.00 41.54 H new ATOM 0 HB3 ALA A 35 -12.843 -4.480 5.476 1.00 41.54 H new ATOM 480 N PRO A 36 -12.479 -1.160 6.552 1.00 62.34 N ATOM 481 CA PRO A 36 -11.650 -0.572 7.590 1.00 2.52 C ATOM 482 C PRO A 36 -10.946 -1.627 8.439 1.00 41.31 C ATOM 483 O PRO A 36 -11.496 -2.186 9.387 1.00 74.12 O ATOM 484 CB PRO A 36 -12.590 0.268 8.428 1.00 64.25 C ATOM 485 CG PRO A 36 -13.955 -0.247 8.127 1.00 4.10 C ATOM 486 CD PRO A 36 -13.904 -0.820 6.738 1.00 31.01 C ATOM 0 HA PRO A 36 -10.847 0.023 7.155 1.00 2.52 H new ATOM 0 HB2 PRO A 36 -12.360 0.175 9.489 1.00 64.25 H new ATOM 0 HB3 PRO A 36 -12.504 1.325 8.175 1.00 64.25 H new ATOM 0 HG2 PRO A 36 -14.249 -1.009 8.849 1.00 4.10 H new ATOM 0 HG3 PRO A 36 -14.693 0.553 8.189 1.00 4.10 H new ATOM 0 HD2 PRO A 36 -14.541 -1.699 6.644 1.00 31.01 H new ATOM 0 HD3 PRO A 36 -14.244 -0.099 5.995 1.00 31.01 H new ATOM 494 N PHE A 37 -9.779 -1.928 8.009 1.00 12.52 N ATOM 495 CA PHE A 37 -8.886 -2.873 8.608 1.00 23.25 C ATOM 496 C PHE A 37 -7.505 -2.303 8.424 1.00 71.22 C ATOM 497 O PHE A 37 -6.750 -2.104 9.376 1.00 43.40 O ATOM 498 CB PHE A 37 -9.014 -4.230 7.884 1.00 21.11 C ATOM 499 CG PHE A 37 -8.102 -5.315 8.398 1.00 63.45 C ATOM 500 CD1 PHE A 37 -8.441 -6.050 9.514 1.00 34.51 C ATOM 501 CD2 PHE A 37 -6.907 -5.605 7.748 1.00 34.21 C ATOM 502 CE1 PHE A 37 -7.611 -7.051 9.980 1.00 52.22 C ATOM 503 CE2 PHE A 37 -6.076 -6.603 8.211 1.00 13.12 C ATOM 504 CZ PHE A 37 -6.428 -7.327 9.328 1.00 24.20 C ATOM 0 H PHE A 37 -9.386 -1.497 7.172 1.00 12.52 H new ATOM 0 HA PHE A 37 -9.106 -3.040 9.662 1.00 23.25 H new ATOM 0 HB2 PHE A 37 -10.045 -4.573 7.967 1.00 21.11 H new ATOM 0 HB3 PHE A 37 -8.813 -4.079 6.823 1.00 21.11 H new ATOM 0 HD1 PHE A 37 -9.366 -5.841 10.030 1.00 34.51 H new ATOM 0 HD2 PHE A 37 -6.627 -5.042 6.870 1.00 34.21 H new ATOM 0 HE1 PHE A 37 -7.889 -7.618 10.856 1.00 52.22 H new ATOM 0 HE2 PHE A 37 -5.150 -6.817 7.698 1.00 13.12 H new ATOM 0 HZ PHE A 37 -5.779 -8.109 9.693 1.00 24.20 H new ATOM 514 N ALA A 38 -7.207 -2.030 7.187 1.00 55.03 N ATOM 515 CA ALA A 38 -6.013 -1.362 6.779 1.00 10.22 C ATOM 516 C ALA A 38 -6.355 -0.615 5.541 1.00 54.25 C ATOM 517 O ALA A 38 -6.470 -1.203 4.477 1.00 30.10 O ATOM 518 CB ALA A 38 -4.890 -2.336 6.493 1.00 13.22 C ATOM 0 H ALA A 38 -7.816 -2.278 6.407 1.00 55.03 H new ATOM 0 HA ALA A 38 -5.662 -0.705 7.575 1.00 10.22 H new ATOM 0 HB1 ALA A 38 -4.001 -1.786 6.186 1.00 13.22 H new ATOM 0 HB2 ALA A 38 -4.669 -2.910 7.393 1.00 13.22 H new ATOM 0 HB3 ALA A 38 -5.191 -3.014 5.694 1.00 13.22 H new ATOM 524 N ARG A 39 -6.636 0.632 5.698 1.00 0.25 N ATOM 525 CA ARG A 39 -6.971 1.464 4.594 1.00 2.11 C ATOM 526 C ARG A 39 -5.759 2.173 4.128 1.00 25.14 C ATOM 527 O ARG A 39 -4.976 2.715 4.928 1.00 52.22 O ATOM 528 CB ARG A 39 -8.048 2.455 4.962 1.00 33.43 C ATOM 529 CG ARG A 39 -9.398 1.813 5.220 1.00 55.44 C ATOM 530 CD ARG A 39 -10.089 1.482 3.907 1.00 62.22 C ATOM 531 NE ARG A 39 -10.574 2.710 3.244 1.00 32.03 N ATOM 532 CZ ARG A 39 -10.492 2.989 1.932 1.00 50.53 C ATOM 533 NH1 ARG A 39 -9.783 2.229 1.118 1.00 54.35 N1+ ATOM 534 NH2 ARG A 39 -11.083 4.078 1.460 1.00 64.13 N ATOM 0 H ARG A 39 -6.640 1.106 6.601 1.00 0.25 H new ATOM 0 HA ARG A 39 -7.359 0.837 3.791 1.00 2.11 H new ATOM 0 HB2 ARG A 39 -7.738 3.002 5.853 1.00 33.43 H new ATOM 0 HB3 ARG A 39 -8.149 3.185 4.159 1.00 33.43 H new ATOM 0 HG2 ARG A 39 -9.269 0.905 5.809 1.00 55.44 H new ATOM 0 HG3 ARG A 39 -10.022 2.487 5.806 1.00 55.44 H new ATOM 0 HD2 ARG A 39 -9.396 0.957 3.249 1.00 62.22 H new ATOM 0 HD3 ARG A 39 -10.926 0.808 4.091 1.00 62.22 H new ATOM 0 HE ARG A 39 -11.013 3.413 3.839 1.00 32.03 H new ATOM 0 HH11 ARG A 39 -9.287 1.416 1.482 1.00 54.35 H new ATOM 0 HH12 ARG A 39 -9.731 2.455 0.125 1.00 54.35 H new ATOM 0 HH21 ARG A 39 -11.594 4.695 2.091 1.00 64.13 H new ATOM 0 HH22 ARG A 39 -11.027 4.299 0.466 1.00 64.13 H new TER 548 ARG A 39