USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=4 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+ 180:sc= -1.59 (180deg=-1.59) 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 -120:sc= 1.1 USER MOD Single : A 25 ASN : amide:sc= -1.86 K(o=-1.9,f=-9.2!) 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 -3.835 1.695 3.960 1.00 33.11 N ATOM 2 CA CYS A 1 -3.989 1.227 5.335 1.00 2.52 C ATOM 3 C CYS A 1 -2.777 1.508 6.203 1.00 3.52 C ATOM 4 O CYS A 1 -2.766 1.225 7.402 1.00 24.22 O ATOM 5 CB CYS A 1 -4.380 -0.243 5.370 1.00 4.23 C ATOM 6 SG CYS A 1 -3.078 -1.439 4.889 1.00 61.20 S ATOM 0 H3 CYS A 1 -4.695 1.473 3.419 1.00 33.11 H new ATOM 0 HA CYS A 1 -4.803 1.806 5.770 1.00 2.52 H new ATOM 0 HB2 CYS A 1 -4.711 -0.485 6.380 1.00 4.23 H new ATOM 0 HB3 CYS A 1 -5.236 -0.385 4.711 1.00 4.23 H new ATOM 11 N GLU A 2 -1.792 2.085 5.603 1.00 20.14 N ATOM 12 CA GLU A 2 -0.574 2.431 6.306 1.00 50.52 C ATOM 13 C GLU A 2 -0.588 3.885 6.688 1.00 71.23 C ATOM 14 O GLU A 2 -0.442 4.233 7.863 1.00 12.31 O ATOM 15 CB GLU A 2 0.662 2.113 5.464 1.00 14.44 C ATOM 16 CG GLU A 2 0.913 0.637 5.291 1.00 64.23 C ATOM 17 CD GLU A 2 1.120 -0.045 6.618 1.00 62.23 C ATOM 18 OE1 GLU A 2 2.245 -0.034 7.138 1.00 45.40 O1- ATOM 19 OE2 GLU A 2 0.160 -0.568 7.175 1.00 62.34 O ATOM 0 H GLU A 2 -1.794 2.335 4.614 1.00 20.14 H new ATOM 0 HA GLU A 2 -0.525 1.828 7.213 1.00 50.52 H new ATOM 0 HB2 GLU A 2 0.549 2.571 4.481 1.00 14.44 H new ATOM 0 HB3 GLU A 2 1.535 2.569 5.930 1.00 14.44 H new ATOM 0 HG2 GLU A 2 0.069 0.181 4.774 1.00 64.23 H new ATOM 0 HG3 GLU A 2 1.791 0.487 4.662 1.00 64.23 H new ATOM 26 N ALA A 3 -0.774 4.717 5.695 1.00 41.31 N ATOM 27 CA ALA A 3 -0.818 6.124 5.840 1.00 15.05 C ATOM 28 C ALA A 3 -1.526 6.654 4.624 1.00 31.11 C ATOM 29 O ALA A 3 -1.388 6.092 3.515 1.00 3.24 O ATOM 30 CB ALA A 3 0.584 6.697 5.951 1.00 61.32 C ATOM 0 H ALA A 3 -0.902 4.407 4.732 1.00 41.31 H new ATOM 0 HA ALA A 3 -1.343 6.411 6.751 1.00 15.05 H new ATOM 0 HB1 ALA A 3 0.527 7.780 6.062 1.00 61.32 H new ATOM 0 HB2 ALA A 3 1.084 6.269 6.820 1.00 61.32 H new ATOM 0 HB3 ALA A 3 1.149 6.454 5.051 1.00 61.32 H new ATOM 36 N ILE A 4 -2.305 7.657 4.805 1.00 34.32 N ATOM 37 CA ILE A 4 -3.101 8.200 3.724 1.00 33.21 C ATOM 38 C ILE A 4 -2.553 9.530 3.237 1.00 42.52 C ATOM 39 O ILE A 4 -2.504 9.787 2.029 1.00 41.54 O ATOM 40 CB ILE A 4 -4.594 8.329 4.123 1.00 73.12 C ATOM 41 CG1 ILE A 4 -5.168 6.951 4.482 1.00 71.45 C ATOM 42 CG2 ILE A 4 -5.400 8.967 3.002 1.00 23.44 C ATOM 43 CD1 ILE A 4 -6.607 6.973 4.956 1.00 12.14 C ATOM 0 H ILE A 4 -2.421 8.136 5.698 1.00 34.32 H new ATOM 0 HA ILE A 4 -3.038 7.493 2.897 1.00 33.21 H new ATOM 0 HB ILE A 4 -4.662 8.975 4.998 1.00 73.12 H new ATOM 0 HG12 ILE A 4 -5.097 6.303 3.608 1.00 71.45 H new ATOM 0 HG13 ILE A 4 -4.549 6.505 5.261 1.00 71.45 H new ATOM 0 HG21 ILE A 4 -6.444 9.047 3.305 1.00 23.44 H new ATOM 0 HG22 ILE A 4 -5.006 9.961 2.791 1.00 23.44 H new ATOM 0 HG23 ILE A 4 -5.328 8.351 2.106 1.00 23.44 H new ATOM 0 HD11 ILE A 4 -6.929 5.958 5.187 1.00 12.14 H new ATOM 0 HD12 ILE A 4 -6.686 7.591 5.850 1.00 12.14 H new ATOM 0 HD13 ILE A 4 -7.242 7.386 4.172 1.00 12.14 H new ATOM 55 N TYR A 5 -2.118 10.334 4.155 1.00 33.24 N ATOM 56 CA TYR A 5 -1.566 11.627 3.845 1.00 52.51 C ATOM 57 C TYR A 5 -0.087 11.464 3.618 1.00 63.12 C ATOM 58 O TYR A 5 0.498 12.033 2.687 1.00 63.15 O ATOM 59 CB TYR A 5 -1.816 12.570 5.024 1.00 63.51 C ATOM 60 CG TYR A 5 -1.255 13.964 4.848 1.00 44.10 C ATOM 61 CD1 TYR A 5 -1.850 14.879 3.993 1.00 74.43 C ATOM 62 CD2 TYR A 5 -0.123 14.360 5.546 1.00 55.10 C ATOM 63 CE1 TYR A 5 -1.329 16.144 3.834 1.00 41.43 C ATOM 64 CE2 TYR A 5 0.399 15.619 5.394 1.00 40.24 C ATOM 65 CZ TYR A 5 -0.204 16.507 4.538 1.00 45.41 C ATOM 66 OH TYR A 5 0.329 17.759 4.382 1.00 14.25 O ATOM 0 H TYR A 5 -2.133 10.115 5.151 1.00 33.24 H new ATOM 0 HA TYR A 5 -2.032 12.044 2.952 1.00 52.51 H new ATOM 0 HB2 TYR A 5 -2.891 12.644 5.191 1.00 63.51 H new ATOM 0 HB3 TYR A 5 -1.383 12.130 5.922 1.00 63.51 H new ATOM 0 HD1 TYR A 5 -2.735 14.596 3.443 1.00 74.43 H new ATOM 0 HD2 TYR A 5 0.355 13.665 6.220 1.00 55.10 H new ATOM 0 HE1 TYR A 5 -1.800 16.846 3.162 1.00 41.43 H new ATOM 0 HE2 TYR A 5 1.281 15.911 5.945 1.00 40.24 H new ATOM 0 HH TYR A 5 1.120 17.851 4.953 1.00 14.25 H new ATOM 76 N ALA A 6 0.503 10.663 4.446 1.00 40.10 N ATOM 77 CA ALA A 6 1.917 10.387 4.358 1.00 73.03 C ATOM 78 C ALA A 6 2.147 9.233 3.408 1.00 31.31 C ATOM 79 O ALA A 6 1.368 8.284 3.394 1.00 22.23 O ATOM 80 CB ALA A 6 2.495 10.084 5.728 1.00 54.51 C ATOM 0 H ALA A 6 0.026 10.177 5.205 1.00 40.10 H new ATOM 0 HA ALA A 6 2.428 11.270 3.974 1.00 73.03 H new ATOM 0 HB1 ALA A 6 3.562 9.879 5.636 1.00 54.51 H new ATOM 0 HB2 ALA A 6 2.346 10.942 6.384 1.00 54.51 H new ATOM 0 HB3 ALA A 6 1.994 9.213 6.150 1.00 54.51 H new ATOM 86 N ALA A 7 3.143 9.360 2.567 1.00 60.32 N ATOM 87 CA ALA A 7 3.489 8.328 1.610 1.00 50.22 C ATOM 88 C ALA A 7 4.350 7.226 2.252 1.00 12.15 C ATOM 89 O ALA A 7 5.514 7.466 2.576 1.00 73.53 O ATOM 90 CB ALA A 7 4.204 8.942 0.414 1.00 42.34 C ATOM 0 H ALA A 7 3.742 10.184 2.523 1.00 60.32 H new ATOM 0 HA ALA A 7 2.565 7.861 1.269 1.00 50.22 H new ATOM 0 HB1 ALA A 7 4.460 8.158 -0.299 1.00 42.34 H new ATOM 0 HB2 ALA A 7 3.550 9.670 -0.066 1.00 42.34 H new ATOM 0 HB3 ALA A 7 5.115 9.438 0.750 1.00 42.34 H new ATOM 96 N PRO A 8 3.803 6.020 2.465 1.00 24.41 N ATOM 97 CA PRO A 8 4.560 4.911 3.009 1.00 23.41 C ATOM 98 C PRO A 8 5.213 4.118 1.873 1.00 11.12 C ATOM 99 O PRO A 8 4.530 3.670 0.956 1.00 41.04 O ATOM 100 CB PRO A 8 3.492 4.069 3.716 1.00 15.12 C ATOM 101 CG PRO A 8 2.177 4.438 3.072 1.00 42.41 C ATOM 102 CD PRO A 8 2.417 5.638 2.183 1.00 1.44 C ATOM 0 HA PRO A 8 5.366 5.218 3.676 1.00 23.41 H new ATOM 0 HB2 PRO A 8 3.697 3.004 3.603 1.00 15.12 H new ATOM 0 HB3 PRO A 8 3.475 4.278 4.786 1.00 15.12 H new ATOM 0 HG2 PRO A 8 1.790 3.602 2.489 1.00 42.41 H new ATOM 0 HG3 PRO A 8 1.431 4.669 3.832 1.00 42.41 H new ATOM 0 HD2 PRO A 8 2.278 5.389 1.131 1.00 1.44 H new ATOM 0 HD3 PRO A 8 1.725 6.449 2.412 1.00 1.44 H new ATOM 110 N LYS A 9 6.507 3.958 1.909 1.00 31.02 N ATOM 111 CA LYS A 9 7.186 3.292 0.814 1.00 5.44 C ATOM 112 C LYS A 9 7.491 1.851 1.149 1.00 62.43 C ATOM 113 O LYS A 9 7.785 1.534 2.291 1.00 33.05 O ATOM 114 CB LYS A 9 8.444 4.048 0.395 1.00 42.01 C ATOM 115 CG LYS A 9 9.519 4.163 1.447 1.00 2.24 C ATOM 116 CD LYS A 9 10.660 4.995 0.924 1.00 13.55 C ATOM 117 CE LYS A 9 11.797 5.058 1.905 1.00 14.32 C ATOM 118 NZ LYS A 9 12.854 5.973 1.445 1.00 24.51 N1+ ATOM 0 H LYS A 9 7.111 4.271 2.669 1.00 31.02 H new ATOM 0 HA LYS A 9 6.508 3.291 -0.039 1.00 5.44 H new ATOM 0 HB2 LYS A 9 8.868 3.554 -0.479 1.00 42.01 H new ATOM 0 HB3 LYS A 9 8.156 5.052 0.085 1.00 42.01 H new ATOM 0 HG2 LYS A 9 9.110 4.617 2.349 1.00 2.24 H new ATOM 0 HG3 LYS A 9 9.877 3.171 1.723 1.00 2.24 H new ATOM 0 HD2 LYS A 9 11.015 4.576 -0.018 1.00 13.55 H new ATOM 0 HD3 LYS A 9 10.307 6.004 0.711 1.00 13.55 H new ATOM 0 HE2 LYS A 9 11.425 5.388 2.875 1.00 14.32 H new ATOM 0 HE3 LYS A 9 12.213 4.061 2.046 1.00 14.32 H new ATOM 0 HZ1 LYS A 9 13.624 5.994 2.144 1.00 24.51 H new ATOM 0 HZ2 LYS A 9 13.225 5.643 0.531 1.00 24.51 H new ATOM 0 HZ3 LYS A 9 12.461 6.930 1.334 1.00 24.51 H new ATOM 132 N CYS A 10 7.437 0.997 0.165 1.00 63.44 N ATOM 133 CA CYS A 10 7.630 -0.424 0.369 1.00 74.52 C ATOM 134 C CYS A 10 8.739 -0.944 -0.501 1.00 1.02 C ATOM 135 O CYS A 10 9.033 -0.371 -1.557 1.00 0.42 O ATOM 136 CB CYS A 10 6.354 -1.180 0.000 1.00 51.01 C ATOM 137 SG CYS A 10 5.808 -0.891 -1.730 1.00 1.22 S ATOM 0 H CYS A 10 7.258 1.260 -0.804 1.00 63.44 H new ATOM 0 HA CYS A 10 7.881 -0.577 1.419 1.00 74.52 H new ATOM 0 HB2 CYS A 10 6.518 -2.247 0.148 1.00 51.01 H new ATOM 0 HB3 CYS A 10 5.555 -0.883 0.680 1.00 51.01 H new ATOM 142 N ARG A 11 9.382 -1.983 -0.056 1.00 72.13 N ATOM 143 CA ARG A 11 10.307 -2.705 -0.895 1.00 30.11 C ATOM 144 C ARG A 11 9.668 -4.039 -1.189 1.00 53.00 C ATOM 145 O ARG A 11 9.766 -4.580 -2.295 1.00 11.40 O ATOM 146 CB ARG A 11 11.666 -2.915 -0.226 1.00 12.33 C ATOM 147 CG ARG A 11 12.414 -1.641 0.124 1.00 53.50 C ATOM 148 CD ARG A 11 13.810 -1.940 0.663 1.00 34.40 C ATOM 149 NE ARG A 11 14.661 -2.599 -0.344 1.00 54.34 N ATOM 150 CZ ARG A 11 15.917 -3.039 -0.154 1.00 11.03 C ATOM 151 NH1 ARG A 11 16.535 -2.851 1.004 1.00 43.44 N1+ ATOM 152 NH2 ARG A 11 16.563 -3.637 -1.146 1.00 43.33 N ATOM 0 H ARG A 11 9.285 -2.355 0.889 1.00 72.13 H new ATOM 0 HA ARG A 11 10.501 -2.132 -1.801 1.00 30.11 H new ATOM 0 HB2 ARG A 11 11.519 -3.494 0.686 1.00 12.33 H new ATOM 0 HB3 ARG A 11 12.291 -3.515 -0.888 1.00 12.33 H new ATOM 0 HG2 ARG A 11 12.492 -1.010 -0.761 1.00 53.50 H new ATOM 0 HG3 ARG A 11 11.849 -1.079 0.868 1.00 53.50 H new ATOM 0 HD2 ARG A 11 14.281 -1.011 0.984 1.00 34.40 H new ATOM 0 HD3 ARG A 11 13.730 -2.578 1.543 1.00 34.40 H new ATOM 0 HE ARG A 11 14.259 -2.734 -1.272 1.00 54.34 H new ATOM 0 HH11 ARG A 11 16.057 -2.367 1.764 1.00 43.44 H new ATOM 0 HH12 ARG A 11 17.488 -3.190 1.134 1.00 43.44 H new ATOM 0 HH21 ARG A 11 16.107 -3.762 -2.050 1.00 43.33 H new ATOM 0 HH22 ARG A 11 17.516 -3.972 -1.005 1.00 43.33 H new ATOM 166 N ARG A 12 8.981 -4.538 -0.196 1.00 3.01 N ATOM 167 CA ARG A 12 8.247 -5.766 -0.261 1.00 11.33 C ATOM 168 C ARG A 12 6.883 -5.551 0.297 1.00 2.00 C ATOM 169 O ARG A 12 6.688 -4.705 1.163 1.00 13.33 O ATOM 170 CB ARG A 12 8.983 -6.880 0.484 1.00 20.13 C ATOM 171 CG ARG A 12 9.488 -6.482 1.873 1.00 74.44 C ATOM 172 CD ARG A 12 10.505 -7.466 2.438 1.00 42.30 C ATOM 173 NE ARG A 12 9.974 -8.813 2.614 1.00 53.13 N ATOM 174 CZ ARG A 12 10.722 -9.906 2.817 1.00 25.04 C ATOM 175 NH1 ARG A 12 12.040 -9.800 2.943 1.00 62.13 N1+ ATOM 176 NH2 ARG A 12 10.150 -11.098 2.895 1.00 22.20 N ATOM 0 H ARG A 12 8.917 -4.080 0.713 1.00 3.01 H new ATOM 0 HA ARG A 12 8.158 -6.079 -1.301 1.00 11.33 H new ATOM 0 HB2 ARG A 12 8.316 -7.736 0.584 1.00 20.13 H new ATOM 0 HB3 ARG A 12 9.831 -7.205 -0.119 1.00 20.13 H new ATOM 0 HG2 ARG A 12 9.939 -5.491 1.820 1.00 74.44 H new ATOM 0 HG3 ARG A 12 8.641 -6.411 2.555 1.00 74.44 H new ATOM 0 HD2 ARG A 12 11.367 -7.508 1.772 1.00 42.30 H new ATOM 0 HD3 ARG A 12 10.862 -7.096 3.399 1.00 42.30 H new ATOM 0 HE ARG A 12 8.961 -8.931 2.580 1.00 53.13 H new ATOM 0 HH11 ARG A 12 12.486 -8.884 2.885 1.00 62.13 H new ATOM 0 HH12 ARG A 12 12.606 -10.634 3.097 1.00 62.13 H new ATOM 0 HH21 ARG A 12 9.138 -11.185 2.800 1.00 22.20 H new ATOM 0 HH22 ARG A 12 10.721 -11.929 3.050 1.00 22.20 H new ATOM 190 N ASP A 13 5.954 -6.322 -0.178 1.00 63.40 N ATOM 191 CA ASP A 13 4.562 -6.207 0.196 1.00 73.23 C ATOM 192 C ASP A 13 4.428 -6.402 1.674 1.00 35.33 C ATOM 193 O ASP A 13 3.759 -5.648 2.369 1.00 41.11 O ATOM 194 CB ASP A 13 3.759 -7.268 -0.533 1.00 63.35 C ATOM 195 CG ASP A 13 3.756 -7.112 -2.031 1.00 14.51 C ATOM 196 OD1 ASP A 13 4.742 -7.486 -2.680 1.00 5.05 O1- ATOM 197 OD2 ASP A 13 2.762 -6.603 -2.589 1.00 31.22 O ATOM 0 H ASP A 13 6.137 -7.067 -0.851 1.00 63.40 H new ATOM 0 HA ASP A 13 4.188 -5.219 -0.074 1.00 73.23 H new ATOM 0 HB2 ASP A 13 4.160 -8.250 -0.281 1.00 63.35 H new ATOM 0 HB3 ASP A 13 2.730 -7.242 -0.173 1.00 63.35 H new ATOM 202 N SER A 14 5.176 -7.350 2.143 1.00 15.20 N ATOM 203 CA SER A 14 5.205 -7.745 3.515 1.00 53.42 C ATOM 204 C SER A 14 5.695 -6.666 4.472 1.00 43.51 C ATOM 205 O SER A 14 5.454 -6.759 5.679 1.00 11.31 O ATOM 206 CB SER A 14 6.038 -8.980 3.626 1.00 55.23 C ATOM 207 OG SER A 14 7.233 -8.859 2.858 1.00 52.22 O ATOM 0 H SER A 14 5.809 -7.892 1.556 1.00 15.20 H new ATOM 0 HA SER A 14 4.177 -7.934 3.824 1.00 53.42 H new ATOM 0 HB2 SER A 14 6.289 -9.161 4.671 1.00 55.23 H new ATOM 0 HB3 SER A 14 5.466 -9.842 3.282 1.00 55.23 H new ATOM 0 HG SER A 14 7.260 -9.567 2.181 1.00 52.22 H new ATOM 213 N ASP A 15 6.380 -5.651 3.970 1.00 10.13 N ATOM 214 CA ASP A 15 6.834 -4.588 4.879 1.00 53.13 C ATOM 215 C ASP A 15 5.714 -3.614 5.225 1.00 75.10 C ATOM 216 O ASP A 15 5.845 -2.797 6.143 1.00 72.11 O ATOM 217 CB ASP A 15 8.182 -3.876 4.510 1.00 52.21 C ATOM 218 CG ASP A 15 8.211 -3.013 3.253 1.00 41.15 C ATOM 219 OD1 ASP A 15 7.577 -1.965 3.215 1.00 51.50 O1- ATOM 220 OD2 ASP A 15 8.977 -3.344 2.307 1.00 33.33 O ATOM 0 H ASP A 15 6.629 -5.533 2.988 1.00 10.13 H new ATOM 0 HA ASP A 15 7.102 -5.126 5.789 1.00 53.13 H new ATOM 0 HB2 ASP A 15 8.471 -3.249 5.353 1.00 52.21 H new ATOM 0 HB3 ASP A 15 8.949 -4.644 4.407 1.00 52.21 H new ATOM 225 N CYS A 16 4.594 -3.742 4.540 1.00 2.35 N ATOM 226 CA CYS A 16 3.419 -3.001 4.854 1.00 5.21 C ATOM 227 C CYS A 16 2.249 -3.965 5.047 1.00 43.53 C ATOM 228 O CYS A 16 1.755 -4.556 4.096 1.00 25.25 O ATOM 229 CB CYS A 16 3.152 -1.943 3.805 1.00 10.22 C ATOM 230 SG CYS A 16 4.241 -0.476 3.971 1.00 62.40 S ATOM 0 H CYS A 16 4.488 -4.373 3.745 1.00 2.35 H new ATOM 0 HA CYS A 16 3.558 -2.463 5.791 1.00 5.21 H new ATOM 0 HB2 CYS A 16 3.287 -2.379 2.815 1.00 10.22 H new ATOM 0 HB3 CYS A 16 2.112 -1.626 3.874 1.00 10.22 H new ATOM 235 N PRO A 17 1.828 -4.156 6.305 1.00 13.45 N ATOM 236 CA PRO A 17 0.842 -5.172 6.680 1.00 44.21 C ATOM 237 C PRO A 17 -0.621 -4.854 6.314 1.00 13.41 C ATOM 238 O PRO A 17 -0.942 -3.919 5.537 1.00 0.32 O ATOM 239 CB PRO A 17 0.995 -5.236 8.206 1.00 23.30 C ATOM 240 CG PRO A 17 1.421 -3.872 8.598 1.00 13.30 C ATOM 241 CD PRO A 17 2.279 -3.373 7.478 1.00 43.35 C ATOM 0 HA PRO A 17 1.032 -6.099 6.139 1.00 44.21 H new ATOM 0 HB2 PRO A 17 0.056 -5.511 8.687 1.00 23.30 H new ATOM 0 HB3 PRO A 17 1.734 -5.981 8.499 1.00 23.30 H new ATOM 0 HG2 PRO A 17 0.559 -3.222 8.749 1.00 13.30 H new ATOM 0 HG3 PRO A 17 1.975 -3.890 9.536 1.00 13.30 H new ATOM 0 HD2 PRO A 17 2.145 -2.303 7.319 1.00 43.35 H new ATOM 0 HD3 PRO A 17 3.337 -3.535 7.683 1.00 43.35 H new ATOM 249 N GLY A 18 -1.499 -5.661 6.877 1.00 3.41 N ATOM 250 CA GLY A 18 -2.903 -5.496 6.720 1.00 61.45 C ATOM 251 C GLY A 18 -3.341 -5.710 5.309 1.00 33.32 C ATOM 252 O GLY A 18 -2.990 -6.718 4.677 1.00 70.12 O ATOM 0 H GLY A 18 -1.238 -6.456 7.461 1.00 3.41 H new ATOM 0 HA2 GLY A 18 -3.425 -6.197 7.371 1.00 61.45 H new ATOM 0 HA3 GLY A 18 -3.187 -4.493 7.039 1.00 61.45 H new ATOM 256 N ALA A 19 -4.067 -4.763 4.802 1.00 52.23 N ATOM 257 CA ALA A 19 -4.594 -4.826 3.466 1.00 52.42 C ATOM 258 C ALA A 19 -3.649 -4.156 2.478 1.00 5.52 C ATOM 259 O ALA A 19 -3.975 -4.009 1.294 1.00 3.15 O ATOM 260 CB ALA A 19 -5.959 -4.162 3.428 1.00 1.23 C ATOM 0 H ALA A 19 -4.316 -3.912 5.307 1.00 52.23 H new ATOM 0 HA ALA A 19 -4.694 -5.872 3.176 1.00 52.42 H new ATOM 0 HB1 ALA A 19 -6.359 -4.210 2.415 1.00 1.23 H new ATOM 0 HB2 ALA A 19 -6.634 -4.679 4.109 1.00 1.23 H new ATOM 0 HB3 ALA A 19 -5.865 -3.120 3.732 1.00 1.23 H new ATOM 266 N CYS A 20 -2.483 -3.762 2.948 1.00 74.12 N ATOM 267 CA CYS A 20 -1.559 -3.090 2.113 1.00 62.22 C ATOM 268 C CYS A 20 -0.574 -4.038 1.486 1.00 31.13 C ATOM 269 O CYS A 20 -0.239 -5.081 2.042 1.00 34.32 O ATOM 270 CB CYS A 20 -0.874 -1.961 2.856 1.00 23.12 C ATOM 271 SG CYS A 20 -2.016 -0.615 3.362 1.00 55.32 S ATOM 0 H CYS A 20 -2.169 -3.904 3.908 1.00 74.12 H new ATOM 0 HA CYS A 20 -2.121 -2.644 1.292 1.00 62.22 H new ATOM 0 HB2 CYS A 20 -0.386 -2.365 3.743 1.00 23.12 H new ATOM 0 HB3 CYS A 20 -0.091 -1.543 2.223 1.00 23.12 H new ATOM 276 N ILE A 21 -0.175 -3.681 0.308 1.00 62.22 N ATOM 277 CA ILE A 21 0.741 -4.416 -0.511 1.00 2.54 C ATOM 278 C ILE A 21 1.698 -3.428 -1.144 1.00 1.44 C ATOM 279 O ILE A 21 1.536 -2.198 -0.980 1.00 63.43 O ATOM 280 CB ILE A 21 -0.007 -5.193 -1.628 1.00 71.11 C ATOM 281 CG1 ILE A 21 -0.953 -4.248 -2.412 1.00 14.43 C ATOM 282 CG2 ILE A 21 -0.754 -6.386 -1.051 1.00 44.21 C ATOM 283 CD1 ILE A 21 -1.739 -4.913 -3.522 1.00 53.42 C ATOM 0 H ILE A 21 -0.496 -2.821 -0.135 1.00 62.22 H new ATOM 0 HA ILE A 21 1.274 -5.141 0.105 1.00 2.54 H new ATOM 0 HB ILE A 21 0.729 -5.580 -2.332 1.00 71.11 H new ATOM 0 HG12 ILE A 21 -1.654 -3.795 -1.711 1.00 14.43 H new ATOM 0 HG13 ILE A 21 -0.362 -3.438 -2.840 1.00 14.43 H new ATOM 0 HG21 ILE A 21 -1.270 -6.914 -1.853 1.00 44.21 H new ATOM 0 HG22 ILE A 21 -0.046 -7.060 -0.569 1.00 44.21 H new ATOM 0 HG23 ILE A 21 -1.482 -6.039 -0.317 1.00 44.21 H new ATOM 0 HD11 ILE A 21 -2.372 -4.174 -4.013 1.00 53.42 H new ATOM 0 HD12 ILE A 21 -1.050 -5.341 -4.250 1.00 53.42 H new ATOM 0 HD13 ILE A 21 -2.362 -5.704 -3.104 1.00 53.42 H new ATOM 295 N CYS A 22 2.643 -3.919 -1.879 1.00 42.45 N ATOM 296 CA CYS A 22 3.620 -3.067 -2.479 1.00 11.11 C ATOM 297 C CYS A 22 3.212 -2.801 -3.915 1.00 71.32 C ATOM 298 O CYS A 22 2.928 -3.728 -4.678 1.00 3.14 O ATOM 299 CB CYS A 22 5.006 -3.710 -2.410 1.00 11.54 C ATOM 300 SG CYS A 22 6.368 -2.558 -2.742 1.00 14.13 S ATOM 0 H CYS A 22 2.760 -4.912 -2.080 1.00 42.45 H new ATOM 0 HA CYS A 22 3.673 -2.122 -1.938 1.00 11.11 H new ATOM 0 HB2 CYS A 22 5.145 -4.146 -1.421 1.00 11.54 H new ATOM 0 HB3 CYS A 22 5.052 -4.529 -3.128 1.00 11.54 H new ATOM 305 N ARG A 23 3.096 -1.555 -4.266 1.00 4.23 N ATOM 306 CA ARG A 23 2.694 -1.183 -5.584 1.00 62.02 C ATOM 307 C ARG A 23 3.906 -0.840 -6.442 1.00 45.43 C ATOM 308 O ARG A 23 5.017 -0.641 -5.917 1.00 3.22 O ATOM 309 CB ARG A 23 1.736 -0.030 -5.465 1.00 72.13 C ATOM 310 CG ARG A 23 0.519 -0.348 -4.595 1.00 31.34 C ATOM 311 CD ARG A 23 -0.526 -1.234 -5.298 1.00 13.03 C ATOM 312 NE ARG A 23 -0.026 -2.568 -5.699 1.00 20.34 N ATOM 313 CZ ARG A 23 -0.584 -3.327 -6.662 1.00 20.21 C ATOM 314 NH1 ARG A 23 -1.708 -2.937 -7.258 1.00 54.21 N1+ ATOM 315 NH2 ARG A 23 -0.032 -4.487 -7.003 1.00 64.23 N ATOM 0 H ARG A 23 3.279 -0.768 -3.643 1.00 4.23 H new ATOM 0 HA ARG A 23 2.195 -2.013 -6.083 1.00 62.02 H new ATOM 0 HB2 ARG A 23 2.261 0.829 -5.046 1.00 72.13 H new ATOM 0 HB3 ARG A 23 1.398 0.258 -6.460 1.00 72.13 H new ATOM 0 HG2 ARG A 23 0.853 -0.847 -3.685 1.00 31.34 H new ATOM 0 HG3 ARG A 23 0.046 0.586 -4.291 1.00 31.34 H new ATOM 0 HD2 ARG A 23 -1.380 -1.364 -4.633 1.00 13.03 H new ATOM 0 HD3 ARG A 23 -0.888 -0.714 -6.185 1.00 13.03 H new ATOM 0 HE ARG A 23 0.793 -2.936 -5.215 1.00 20.34 H new ATOM 0 HH11 ARG A 23 -2.151 -2.059 -6.986 1.00 54.21 H new ATOM 0 HH12 ARG A 23 -2.126 -3.516 -7.987 1.00 54.21 H new ATOM 0 HH21 ARG A 23 0.817 -4.805 -6.535 1.00 64.23 H new ATOM 0 HH22 ARG A 23 -0.457 -5.059 -7.733 1.00 64.23 H new ATOM 329 N GLY A 24 3.684 -0.725 -7.742 1.00 41.34 N ATOM 330 CA GLY A 24 4.764 -0.520 -8.715 1.00 33.42 C ATOM 331 C GLY A 24 5.449 0.834 -8.618 1.00 75.44 C ATOM 332 O GLY A 24 6.489 1.062 -9.247 1.00 43.53 O ATOM 0 H GLY A 24 2.754 -0.770 -8.159 1.00 41.34 H new ATOM 0 HA2 GLY A 24 5.511 -1.302 -8.580 1.00 33.42 H new ATOM 0 HA3 GLY A 24 4.358 -0.637 -9.720 1.00 33.42 H new ATOM 336 N ASN A 25 4.896 1.709 -7.832 1.00 11.15 N ATOM 337 CA ASN A 25 5.455 3.033 -7.626 1.00 71.33 C ATOM 338 C ASN A 25 6.450 2.989 -6.468 1.00 33.10 C ATOM 339 O ASN A 25 7.296 3.879 -6.309 1.00 13.15 O ATOM 340 CB ASN A 25 4.323 4.048 -7.348 1.00 63.44 C ATOM 341 CG ASN A 25 3.553 3.790 -6.046 1.00 44.32 C ATOM 342 OD1 ASN A 25 3.501 2.663 -5.534 1.00 62.03 O ATOM 343 ND2 ASN A 25 2.909 4.807 -5.543 1.00 0.24 N ATOM 0 H ASN A 25 4.039 1.534 -7.308 1.00 11.15 H new ATOM 0 HA ASN A 25 5.981 3.354 -8.525 1.00 71.33 H new ATOM 0 HB2 ASN A 25 4.750 5.050 -7.312 1.00 63.44 H new ATOM 0 HB3 ASN A 25 3.621 4.030 -8.182 1.00 63.44 H new ATOM 0 HD21 ASN A 25 2.342 4.687 -4.704 1.00 0.24 H new ATOM 0 HD22 ASN A 25 2.973 5.722 -5.989 1.00 0.24 H new ATOM 350 N GLY A 26 6.348 1.936 -5.676 1.00 51.00 N ATOM 351 CA GLY A 26 7.258 1.724 -4.586 1.00 3.25 C ATOM 352 C GLY A 26 6.644 2.142 -3.291 1.00 33.30 C ATOM 353 O GLY A 26 7.341 2.369 -2.303 1.00 44.35 O ATOM 0 H GLY A 26 5.635 1.214 -5.777 1.00 51.00 H new ATOM 0 HA2 GLY A 26 7.536 0.671 -4.538 1.00 3.25 H new ATOM 0 HA3 GLY A 26 8.175 2.288 -4.757 1.00 3.25 H new ATOM 357 N TYR A 27 5.344 2.265 -3.294 1.00 61.32 N ATOM 358 CA TYR A 27 4.617 2.682 -2.150 1.00 5.10 C ATOM 359 C TYR A 27 3.599 1.648 -1.719 1.00 31.42 C ATOM 360 O TYR A 27 3.116 0.841 -2.534 1.00 30.42 O ATOM 361 CB TYR A 27 3.983 4.032 -2.412 1.00 0.05 C ATOM 362 CG TYR A 27 4.988 5.171 -2.438 1.00 50.32 C ATOM 363 CD1 TYR A 27 5.486 5.697 -1.262 1.00 33.20 C ATOM 364 CD2 TYR A 27 5.443 5.710 -3.633 1.00 53.01 C ATOM 365 CE1 TYR A 27 6.403 6.718 -1.265 1.00 3.40 C ATOM 366 CE2 TYR A 27 6.362 6.736 -3.648 1.00 34.41 C ATOM 367 CZ TYR A 27 6.841 7.234 -2.455 1.00 61.23 C ATOM 368 OH TYR A 27 7.748 8.259 -2.456 1.00 2.31 O ATOM 0 H TYR A 27 4.762 2.073 -4.109 1.00 61.32 H new ATOM 0 HA TYR A 27 5.311 2.785 -1.316 1.00 5.10 H new ATOM 0 HB2 TYR A 27 3.456 4.000 -3.365 1.00 0.05 H new ATOM 0 HB3 TYR A 27 3.238 4.231 -1.642 1.00 0.05 H new ATOM 0 HD1 TYR A 27 5.146 5.296 -0.319 1.00 33.20 H new ATOM 0 HD2 TYR A 27 5.070 5.318 -4.568 1.00 53.01 H new ATOM 0 HE1 TYR A 27 6.778 7.113 -0.332 1.00 3.40 H new ATOM 0 HE2 TYR A 27 6.704 7.147 -4.586 1.00 34.41 H new ATOM 0 HH TYR A 27 7.957 8.510 -3.380 1.00 2.31 H new ATOM 378 N CYS A 28 3.311 1.649 -0.443 1.00 22.01 N ATOM 379 CA CYS A 28 2.392 0.723 0.161 1.00 14.32 C ATOM 380 C CYS A 28 0.978 1.173 -0.094 1.00 5.12 C ATOM 381 O CYS A 28 0.524 2.184 0.457 1.00 51.35 O ATOM 382 CB CYS A 28 2.634 0.650 1.663 1.00 71.32 C ATOM 383 SG CYS A 28 4.355 0.317 2.115 1.00 34.11 S ATOM 0 H CYS A 28 3.719 2.309 0.219 1.00 22.01 H new ATOM 0 HA CYS A 28 2.547 -0.263 -0.276 1.00 14.32 H new ATOM 0 HB2 CYS A 28 2.325 1.592 2.117 1.00 71.32 H new ATOM 0 HB3 CYS A 28 2.001 -0.130 2.085 1.00 71.32 H new ATOM 388 N GLY A 29 0.297 0.448 -0.913 1.00 61.05 N ATOM 389 CA GLY A 29 -1.049 0.778 -1.234 1.00 5.21 C ATOM 390 C GLY A 29 -1.934 -0.320 -0.795 1.00 15.14 C ATOM 391 O GLY A 29 -1.447 -1.404 -0.506 1.00 2.31 O ATOM 0 H GLY A 29 0.655 -0.387 -1.377 1.00 61.05 H new ATOM 0 HA2 GLY A 29 -1.335 1.709 -0.745 1.00 5.21 H new ATOM 0 HA3 GLY A 29 -1.151 0.937 -2.307 1.00 5.21 H new ATOM 395 N GLU A 30 -3.202 -0.068 -0.705 1.00 1.32 N ATOM 396 CA GLU A 30 -4.128 -1.075 -0.337 1.00 42.13 C ATOM 397 C GLU A 30 -4.399 -1.902 -1.590 1.00 23.22 C ATOM 398 O GLU A 30 -4.030 -1.479 -2.704 1.00 61.12 O ATOM 399 CB GLU A 30 -5.372 -0.405 0.312 1.00 14.22 C ATOM 400 CG GLU A 30 -6.455 -1.292 0.940 1.00 34.03 C ATOM 401 CD GLU A 30 -7.450 -1.829 -0.043 1.00 45.54 C ATOM 402 OE1 GLU A 30 -8.108 -1.024 -0.738 1.00 3.33 O ATOM 403 OE2 GLU A 30 -7.611 -3.052 -0.133 1.00 63.34 O1- ATOM 0 H GLU A 30 -3.618 0.845 -0.886 1.00 1.32 H new ATOM 0 HA GLU A 30 -3.757 -1.762 0.423 1.00 42.13 H new ATOM 0 HB2 GLU A 30 -5.013 0.273 1.086 1.00 14.22 H new ATOM 0 HB3 GLU A 30 -5.851 0.208 -0.452 1.00 14.22 H new ATOM 0 HG2 GLU A 30 -5.975 -2.128 1.449 1.00 34.03 H new ATOM 0 HG3 GLU A 30 -6.985 -0.718 1.700 1.00 34.03 H new ATOM 410 N ALA A 31 -5.008 -3.045 -1.425 1.00 4.43 N ATOM 411 CA ALA A 31 -5.233 -3.974 -2.514 1.00 40.40 C ATOM 412 C ALA A 31 -6.076 -3.332 -3.580 1.00 2.13 C ATOM 413 O ALA A 31 -5.904 -3.604 -4.775 1.00 12.32 O ATOM 414 CB ALA A 31 -5.872 -5.260 -2.021 1.00 2.13 C ATOM 0 H ALA A 31 -5.367 -3.366 -0.526 1.00 4.43 H new ATOM 0 HA ALA A 31 -4.265 -4.233 -2.944 1.00 40.40 H new ATOM 0 HB1 ALA A 31 -6.027 -5.935 -2.863 1.00 2.13 H new ATOM 0 HB2 ALA A 31 -5.217 -5.735 -1.291 1.00 2.13 H new ATOM 0 HB3 ALA A 31 -6.831 -5.034 -1.555 1.00 2.13 H new ATOM 420 N ILE A 32 -6.987 -2.491 -3.161 1.00 70.44 N ATOM 421 CA ILE A 32 -7.758 -1.754 -4.089 1.00 54.43 C ATOM 422 C ILE A 32 -7.234 -0.341 -4.225 1.00 1.12 C ATOM 423 O ILE A 32 -6.760 0.068 -5.289 1.00 11.24 O ATOM 424 CB ILE A 32 -9.285 -1.782 -3.792 1.00 13.11 C ATOM 425 CG1 ILE A 32 -9.791 -3.238 -3.775 1.00 42.15 C ATOM 426 CG2 ILE A 32 -10.052 -0.960 -4.836 1.00 44.43 C ATOM 427 CD1 ILE A 32 -11.266 -3.391 -3.456 1.00 5.23 C ATOM 0 H ILE A 32 -7.202 -2.310 -2.180 1.00 70.44 H new ATOM 0 HA ILE A 32 -7.644 -2.255 -5.050 1.00 54.43 H new ATOM 0 HB ILE A 32 -9.460 -1.337 -2.812 1.00 13.11 H new ATOM 0 HG12 ILE A 32 -9.595 -3.688 -4.748 1.00 42.15 H new ATOM 0 HG13 ILE A 32 -9.214 -3.801 -3.041 1.00 42.15 H new ATOM 0 HG21 ILE A 32 -11.118 -0.991 -4.612 1.00 44.43 H new ATOM 0 HG22 ILE A 32 -9.706 0.073 -4.811 1.00 44.43 H new ATOM 0 HG23 ILE A 32 -9.877 -1.377 -5.828 1.00 44.43 H new ATOM 0 HD11 ILE A 32 -11.533 -4.448 -3.466 1.00 5.23 H new ATOM 0 HD12 ILE A 32 -11.470 -2.975 -2.470 1.00 5.23 H new ATOM 0 HD13 ILE A 32 -11.857 -2.861 -4.203 1.00 5.23 H new ATOM 439 N TYR A 33 -7.275 0.357 -3.164 1.00 44.20 N ATOM 440 CA TYR A 33 -6.898 1.748 -3.128 1.00 45.53 C ATOM 441 C TYR A 33 -5.400 1.952 -2.883 1.00 34.24 C ATOM 442 O TYR A 33 -4.920 1.949 -1.747 1.00 21.14 O ATOM 443 CB TYR A 33 -7.735 2.496 -2.103 1.00 22.03 C ATOM 444 CG TYR A 33 -9.205 2.596 -2.456 1.00 53.44 C ATOM 445 CD1 TYR A 33 -10.094 1.592 -2.114 1.00 52.14 C ATOM 446 CD2 TYR A 33 -9.698 3.693 -3.144 1.00 54.42 C ATOM 447 CE1 TYR A 33 -11.427 1.675 -2.445 1.00 52.21 C ATOM 448 CE2 TYR A 33 -11.030 3.783 -3.481 1.00 50.22 C ATOM 449 CZ TYR A 33 -11.889 2.771 -3.128 1.00 33.13 C ATOM 450 OH TYR A 33 -13.211 2.848 -3.477 1.00 55.32 O ATOM 0 H TYR A 33 -7.576 -0.012 -2.262 1.00 44.20 H new ATOM 0 HA TYR A 33 -7.101 2.162 -4.116 1.00 45.53 H new ATOM 0 HB2 TYR A 33 -7.638 1.999 -1.138 1.00 22.03 H new ATOM 0 HB3 TYR A 33 -7.332 3.502 -1.985 1.00 22.03 H new ATOM 0 HD1 TYR A 33 -9.735 0.727 -1.577 1.00 52.14 H new ATOM 0 HD2 TYR A 33 -9.026 4.492 -3.421 1.00 54.42 H new ATOM 0 HE1 TYR A 33 -12.106 0.882 -2.169 1.00 52.21 H new ATOM 0 HE2 TYR A 33 -11.397 4.644 -4.020 1.00 50.22 H new ATOM 0 HH TYR A 33 -13.375 3.688 -3.955 1.00 55.32 H new ATOM 460 N ALA A 34 -4.675 2.119 -3.957 1.00 45.23 N ATOM 461 CA ALA A 34 -3.236 2.314 -3.900 1.00 63.22 C ATOM 462 C ALA A 34 -2.889 3.790 -3.894 1.00 30.11 C ATOM 463 O ALA A 34 -1.809 4.191 -3.443 1.00 3.14 O ATOM 464 CB ALA A 34 -2.577 1.643 -5.078 1.00 53.23 C ATOM 0 H ALA A 34 -5.059 2.125 -4.902 1.00 45.23 H new ATOM 0 HA ALA A 34 -2.869 1.868 -2.976 1.00 63.22 H new ATOM 0 HB1 ALA A 34 -1.499 1.795 -5.027 1.00 53.23 H new ATOM 0 HB2 ALA A 34 -2.795 0.575 -5.057 1.00 53.23 H new ATOM 0 HB3 ALA A 34 -2.960 2.073 -6.003 1.00 53.23 H new ATOM 470 N ALA A 35 -3.799 4.587 -4.388 1.00 64.44 N ATOM 471 CA ALA A 35 -3.615 6.016 -4.456 1.00 23.04 C ATOM 472 C ALA A 35 -3.806 6.615 -3.065 1.00 5.15 C ATOM 473 O ALA A 35 -4.458 5.988 -2.197 1.00 32.11 O ATOM 474 CB ALA A 35 -4.607 6.618 -5.448 1.00 10.54 C ATOM 0 H ALA A 35 -4.693 4.264 -4.757 1.00 64.44 H new ATOM 0 HA ALA A 35 -2.606 6.244 -4.801 1.00 23.04 H new ATOM 0 HB1 ALA A 35 -4.464 7.698 -5.496 1.00 10.54 H new ATOM 0 HB2 ALA A 35 -4.442 6.186 -6.435 1.00 10.54 H new ATOM 0 HB3 ALA A 35 -5.624 6.401 -5.122 1.00 10.54 H new ATOM 480 N PRO A 36 -3.224 7.804 -2.783 1.00 23.03 N ATOM 481 CA PRO A 36 -3.386 8.455 -1.500 1.00 70.13 C ATOM 482 C PRO A 36 -4.798 8.974 -1.320 1.00 61.43 C ATOM 483 O PRO A 36 -5.140 10.105 -1.698 1.00 4.42 O ATOM 484 CB PRO A 36 -2.389 9.595 -1.499 1.00 43.34 C ATOM 485 CG PRO A 36 -1.526 9.370 -2.700 1.00 71.11 C ATOM 486 CD PRO A 36 -2.359 8.594 -3.671 1.00 63.44 C ATOM 0 HA PRO A 36 -3.212 7.762 -0.677 1.00 70.13 H new ATOM 0 HB2 PRO A 36 -2.895 10.559 -1.554 1.00 43.34 H new ATOM 0 HB3 PRO A 36 -1.796 9.598 -0.584 1.00 43.34 H new ATOM 0 HG2 PRO A 36 -1.205 10.318 -3.132 1.00 71.11 H new ATOM 0 HG3 PRO A 36 -0.624 8.819 -2.434 1.00 71.11 H new ATOM 0 HD2 PRO A 36 -2.936 9.248 -4.324 1.00 63.44 H new ATOM 0 HD3 PRO A 36 -1.749 7.960 -4.314 1.00 63.44 H new ATOM 494 N PHE A 37 -5.608 8.080 -0.881 1.00 15.50 N ATOM 495 CA PHE A 37 -6.992 8.300 -0.598 1.00 54.35 C ATOM 496 C PHE A 37 -7.420 7.368 0.506 1.00 32.32 C ATOM 497 O PHE A 37 -7.999 7.793 1.505 1.00 63.54 O ATOM 498 CB PHE A 37 -7.826 8.052 -1.855 1.00 13.20 C ATOM 499 CG PHE A 37 -9.306 8.246 -1.670 1.00 55.20 C ATOM 500 CD1 PHE A 37 -9.825 9.492 -1.361 1.00 41.21 C ATOM 501 CD2 PHE A 37 -10.179 7.181 -1.814 1.00 71.25 C ATOM 502 CE1 PHE A 37 -11.182 9.668 -1.197 1.00 73.42 C ATOM 503 CE2 PHE A 37 -11.533 7.352 -1.652 1.00 12.51 C ATOM 504 CZ PHE A 37 -12.038 8.598 -1.342 1.00 44.24 C ATOM 0 H PHE A 37 -5.313 7.121 -0.697 1.00 15.50 H new ATOM 0 HA PHE A 37 -7.145 9.332 -0.281 1.00 54.35 H new ATOM 0 HB2 PHE A 37 -7.480 8.721 -2.643 1.00 13.20 H new ATOM 0 HB3 PHE A 37 -7.646 7.034 -2.200 1.00 13.20 H new ATOM 0 HD1 PHE A 37 -9.159 10.335 -1.247 1.00 41.21 H new ATOM 0 HD2 PHE A 37 -9.791 6.203 -2.057 1.00 71.25 H new ATOM 0 HE1 PHE A 37 -11.574 10.645 -0.955 1.00 73.42 H new ATOM 0 HE2 PHE A 37 -12.201 6.512 -1.767 1.00 12.51 H new ATOM 0 HZ PHE A 37 -13.102 8.734 -1.213 1.00 44.24 H new ATOM 514 N ALA A 38 -7.118 6.093 0.330 1.00 32.54 N ATOM 515 CA ALA A 38 -7.492 5.094 1.309 1.00 53.02 C ATOM 516 C ALA A 38 -6.486 3.947 1.379 1.00 60.14 C ATOM 517 O ALA A 38 -6.738 2.851 0.887 1.00 71.51 O ATOM 518 CB ALA A 38 -8.893 4.567 1.035 1.00 63.11 C ATOM 0 H ALA A 38 -6.616 5.729 -0.480 1.00 32.54 H new ATOM 0 HA ALA A 38 -7.488 5.584 2.283 1.00 53.02 H new ATOM 0 HB1 ALA A 38 -9.153 3.818 1.783 1.00 63.11 H new ATOM 0 HB2 ALA A 38 -9.607 5.389 1.082 1.00 63.11 H new ATOM 0 HB3 ALA A 38 -8.925 4.116 0.043 1.00 63.11 H new ATOM 524 N ARG A 39 -5.333 4.223 1.939 1.00 30.30 N ATOM 525 CA ARG A 39 -4.321 3.221 2.143 1.00 42.15 C ATOM 526 C ARG A 39 -4.361 2.836 3.604 1.00 33.43 C ATOM 527 O ARG A 39 -4.873 3.598 4.416 1.00 74.54 O ATOM 528 CB ARG A 39 -2.946 3.757 1.751 1.00 72.44 C ATOM 529 CG ARG A 39 -2.832 4.126 0.277 1.00 43.00 C ATOM 530 CD ARG A 39 -1.442 4.628 -0.083 1.00 53.15 C ATOM 531 NE ARG A 39 -1.064 5.835 0.670 1.00 5.14 N ATOM 532 CZ ARG A 39 -0.270 6.808 0.198 1.00 72.45 C ATOM 533 NH1 ARG A 39 0.309 6.687 -0.990 1.00 61.43 N1+ ATOM 534 NH2 ARG A 39 -0.021 7.868 0.939 1.00 21.31 N ATOM 0 H ARG A 39 -5.072 5.153 2.266 1.00 30.30 H new ATOM 0 HA ARG A 39 -4.509 2.348 1.518 1.00 42.15 H new ATOM 0 HB2 ARG A 39 -2.722 4.636 2.355 1.00 72.44 H new ATOM 0 HB3 ARG A 39 -2.192 3.007 1.988 1.00 72.44 H new ATOM 0 HG2 ARG A 39 -3.072 3.255 -0.333 1.00 43.00 H new ATOM 0 HG3 ARG A 39 -3.567 4.895 0.039 1.00 43.00 H new ATOM 0 HD2 ARG A 39 -0.714 3.840 0.111 1.00 53.15 H new ATOM 0 HD3 ARG A 39 -1.403 4.843 -1.151 1.00 53.15 H new ATOM 0 HE ARG A 39 -1.431 5.939 1.616 1.00 5.14 H new ATOM 0 HH11 ARG A 39 0.152 5.850 -1.551 1.00 61.43 H new ATOM 0 HH12 ARG A 39 0.911 7.431 -1.342 1.00 61.43 H new ATOM 0 HH21 ARG A 39 -0.431 7.948 1.869 1.00 21.31 H new ATOM 0 HH22 ARG A 39 0.582 8.609 0.583 1.00 21.31 H new