USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=6 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 Set 1.1: A 9 LYS NZ :NH3+ -111:sc= 0.725 (180deg=-0.0711) USER MOD Set 1.2: A 27 TYR OH : rot 130:sc= 0.657 USER MOD Single : A 1 CYS N :NH3+ 148:sc= 0.457 (180deg=0.114) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= -0.192 USER MOD Single : A 25 ASN : amide:sc= -4.1! C(o=-4.1!,f=-10!) USER MOD Single : A 33 TYR OH : rot 150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.477 0.689 2.866 1.00 75.22 N ATOM 2 CA CYS A 1 -5.324 1.481 2.903 1.00 12.33 C ATOM 3 C CYS A 1 -5.831 2.844 2.575 1.00 20.21 C ATOM 4 O CYS A 1 -6.254 3.103 1.453 1.00 4.10 O ATOM 5 CB CYS A 1 -4.310 1.015 1.847 1.00 61.31 C ATOM 6 SG CYS A 1 -4.009 -0.793 1.822 1.00 31.32 S ATOM 0 H3 CYS A 1 -6.230 -0.269 2.545 1.00 75.22 H new ATOM 0 HA CYS A 1 -4.807 1.435 3.861 1.00 12.33 H new ATOM 0 HB2 CYS A 1 -4.662 1.325 0.863 1.00 61.31 H new ATOM 0 HB3 CYS A 1 -3.363 1.525 2.022 1.00 61.31 H new ATOM 11 N GLU A 2 -5.887 3.675 3.545 1.00 32.55 N ATOM 12 CA GLU A 2 -6.455 4.981 3.367 1.00 22.51 C ATOM 13 C GLU A 2 -5.377 5.913 2.892 1.00 44.54 C ATOM 14 O GLU A 2 -5.618 6.818 2.102 1.00 20.43 O ATOM 15 CB GLU A 2 -7.057 5.459 4.679 1.00 62.40 C ATOM 16 CG GLU A 2 -7.866 6.731 4.570 1.00 73.41 C ATOM 17 CD GLU A 2 -8.473 7.123 5.883 1.00 5.20 C ATOM 18 OE1 GLU A 2 -9.482 6.507 6.295 1.00 42.33 O ATOM 19 OE2 GLU A 2 -7.953 8.043 6.552 1.00 43.12 O1- ATOM 0 H GLU A 2 -5.545 3.483 4.487 1.00 32.55 H new ATOM 0 HA GLU A 2 -7.251 4.953 2.623 1.00 22.51 H new ATOM 0 HB2 GLU A 2 -7.694 4.671 5.080 1.00 62.40 H new ATOM 0 HB3 GLU A 2 -6.253 5.615 5.398 1.00 62.40 H new ATOM 0 HG2 GLU A 2 -7.227 7.538 4.210 1.00 73.41 H new ATOM 0 HG3 GLU A 2 -8.656 6.596 3.831 1.00 73.41 H new ATOM 26 N ALA A 3 -4.187 5.652 3.313 1.00 75.52 N ATOM 27 CA ALA A 3 -3.084 6.408 2.869 1.00 23.05 C ATOM 28 C ALA A 3 -2.518 5.748 1.634 1.00 12.55 C ATOM 29 O ALA A 3 -1.775 4.778 1.727 1.00 74.20 O ATOM 30 CB ALA A 3 -2.042 6.525 3.953 1.00 5.51 C ATOM 0 H ALA A 3 -3.959 4.909 3.973 1.00 75.52 H new ATOM 0 HA ALA A 3 -3.404 7.421 2.625 1.00 23.05 H new ATOM 0 HB1 ALA A 3 -1.200 7.113 3.587 1.00 5.51 H new ATOM 0 HB2 ALA A 3 -2.476 7.016 4.824 1.00 5.51 H new ATOM 0 HB3 ALA A 3 -1.695 5.530 4.233 1.00 5.51 H new ATOM 36 N ILE A 4 -2.970 6.196 0.491 1.00 13.30 N ATOM 37 CA ILE A 4 -2.492 5.676 -0.777 1.00 74.23 C ATOM 38 C ILE A 4 -1.519 6.676 -1.389 1.00 11.51 C ATOM 39 O ILE A 4 -0.512 6.303 -2.001 1.00 74.42 O ATOM 40 CB ILE A 4 -3.668 5.361 -1.759 1.00 2.34 C ATOM 41 CG1 ILE A 4 -4.637 4.361 -1.104 1.00 61.51 C ATOM 42 CG2 ILE A 4 -3.145 4.807 -3.087 1.00 30.15 C ATOM 43 CD1 ILE A 4 -5.863 4.035 -1.933 1.00 72.42 C ATOM 0 H ILE A 4 -3.676 6.927 0.406 1.00 13.30 H new ATOM 0 HA ILE A 4 -1.978 4.732 -0.596 1.00 74.23 H new ATOM 0 HB ILE A 4 -4.199 6.289 -1.972 1.00 2.34 H new ATOM 0 HG12 ILE A 4 -4.099 3.436 -0.896 1.00 61.51 H new ATOM 0 HG13 ILE A 4 -4.960 4.764 -0.144 1.00 61.51 H new ATOM 0 HG21 ILE A 4 -3.985 4.597 -3.750 1.00 30.15 H new ATOM 0 HG22 ILE A 4 -2.489 5.541 -3.554 1.00 30.15 H new ATOM 0 HG23 ILE A 4 -2.589 3.888 -2.904 1.00 30.15 H new ATOM 0 HD11 ILE A 4 -6.488 3.324 -1.394 1.00 72.42 H new ATOM 0 HD12 ILE A 4 -6.429 4.947 -2.119 1.00 72.42 H new ATOM 0 HD13 ILE A 4 -5.554 3.599 -2.883 1.00 72.42 H new ATOM 55 N TYR A 5 -1.782 7.932 -1.152 1.00 12.00 N ATOM 56 CA TYR A 5 -0.934 9.002 -1.635 1.00 23.54 C ATOM 57 C TYR A 5 0.129 9.255 -0.586 1.00 50.34 C ATOM 58 O TYR A 5 1.324 9.360 -0.878 1.00 50.34 O ATOM 59 CB TYR A 5 -1.790 10.253 -1.832 1.00 2.13 C ATOM 60 CG TYR A 5 -1.055 11.477 -2.337 1.00 43.02 C ATOM 61 CD1 TYR A 5 -0.771 11.632 -3.681 1.00 2.40 C ATOM 62 CD2 TYR A 5 -0.671 12.490 -1.466 1.00 32.21 C ATOM 63 CE1 TYR A 5 -0.126 12.755 -4.145 1.00 60.53 C ATOM 64 CE2 TYR A 5 -0.023 13.614 -1.922 1.00 21.40 C ATOM 65 CZ TYR A 5 0.246 13.741 -3.262 1.00 12.43 C ATOM 66 OH TYR A 5 0.895 14.853 -3.721 1.00 15.22 O ATOM 0 H TYR A 5 -2.591 8.249 -0.618 1.00 12.00 H new ATOM 0 HA TYR A 5 -0.465 8.741 -2.584 1.00 23.54 H new ATOM 0 HB2 TYR A 5 -2.590 10.017 -2.533 1.00 2.13 H new ATOM 0 HB3 TYR A 5 -2.262 10.501 -0.882 1.00 2.13 H new ATOM 0 HD1 TYR A 5 -1.060 10.859 -4.378 1.00 2.40 H new ATOM 0 HD2 TYR A 5 -0.885 12.393 -0.412 1.00 32.21 H new ATOM 0 HE1 TYR A 5 0.087 12.862 -5.198 1.00 60.53 H new ATOM 0 HE2 TYR A 5 0.272 14.390 -1.232 1.00 21.40 H new ATOM 0 HH TYR A 5 1.087 15.453 -2.970 1.00 15.22 H new ATOM 76 N ALA A 6 -0.322 9.263 0.645 1.00 74.32 N ATOM 77 CA ALA A 6 0.526 9.475 1.810 1.00 73.35 C ATOM 78 C ALA A 6 0.893 8.120 2.401 1.00 42.24 C ATOM 79 O ALA A 6 1.027 7.950 3.627 1.00 11.54 O ATOM 80 CB ALA A 6 -0.221 10.315 2.826 1.00 2.43 C ATOM 0 H ALA A 6 -1.305 9.121 0.877 1.00 74.32 H new ATOM 0 HA ALA A 6 1.438 10.001 1.527 1.00 73.35 H new ATOM 0 HB1 ALA A 6 0.410 10.476 3.700 1.00 2.43 H new ATOM 0 HB2 ALA A 6 -0.480 11.277 2.383 1.00 2.43 H new ATOM 0 HB3 ALA A 6 -1.132 9.797 3.127 1.00 2.43 H new ATOM 86 N ALA A 7 1.068 7.177 1.511 1.00 64.12 N ATOM 87 CA ALA A 7 1.385 5.812 1.831 1.00 65.51 C ATOM 88 C ALA A 7 2.838 5.689 2.231 1.00 13.14 C ATOM 89 O ALA A 7 3.661 6.504 1.823 1.00 45.24 O ATOM 90 CB ALA A 7 1.140 4.952 0.610 1.00 13.21 C ATOM 0 H ALA A 7 0.990 7.347 0.508 1.00 64.12 H new ATOM 0 HA ALA A 7 0.757 5.487 2.661 1.00 65.51 H new ATOM 0 HB1 ALA A 7 1.378 3.914 0.842 1.00 13.21 H new ATOM 0 HB2 ALA A 7 0.093 5.027 0.316 1.00 13.21 H new ATOM 0 HB3 ALA A 7 1.773 5.294 -0.209 1.00 13.21 H new ATOM 96 N PRO A 8 3.175 4.697 3.051 1.00 71.50 N ATOM 97 CA PRO A 8 4.552 4.425 3.396 1.00 22.12 C ATOM 98 C PRO A 8 5.240 3.695 2.246 1.00 73.14 C ATOM 99 O PRO A 8 4.566 3.130 1.352 1.00 72.33 O ATOM 100 CB PRO A 8 4.435 3.513 4.619 1.00 62.32 C ATOM 101 CG PRO A 8 3.148 2.798 4.427 1.00 12.03 C ATOM 102 CD PRO A 8 2.241 3.767 3.724 1.00 74.22 C ATOM 0 HA PRO A 8 5.138 5.323 3.592 1.00 22.12 H new ATOM 0 HB2 PRO A 8 5.271 2.816 4.676 1.00 62.32 H new ATOM 0 HB3 PRO A 8 4.435 4.088 5.545 1.00 62.32 H new ATOM 0 HG2 PRO A 8 3.288 1.894 3.835 1.00 12.03 H new ATOM 0 HG3 PRO A 8 2.725 2.490 5.383 1.00 12.03 H new ATOM 0 HD2 PRO A 8 1.593 3.262 3.007 1.00 74.22 H new ATOM 0 HD3 PRO A 8 1.592 4.290 4.427 1.00 74.22 H new ATOM 110 N LYS A 9 6.542 3.706 2.250 1.00 22.21 N ATOM 111 CA LYS A 9 7.302 3.045 1.225 1.00 53.35 C ATOM 112 C LYS A 9 7.385 1.577 1.520 1.00 4.03 C ATOM 113 O LYS A 9 7.439 1.168 2.686 1.00 71.13 O ATOM 114 CB LYS A 9 8.705 3.631 1.110 1.00 73.11 C ATOM 115 CG LYS A 9 8.744 5.046 0.578 1.00 51.23 C ATOM 116 CD LYS A 9 10.171 5.542 0.484 1.00 50.12 C ATOM 117 CE LYS A 9 10.261 6.909 -0.173 1.00 14.12 C ATOM 118 NZ LYS A 9 9.508 7.940 0.569 1.00 32.10 N1+ ATOM 0 H LYS A 9 7.106 4.171 2.961 1.00 22.21 H new ATOM 0 HA LYS A 9 6.793 3.198 0.274 1.00 53.35 H new ATOM 0 HB2 LYS A 9 9.177 3.611 2.092 1.00 73.11 H new ATOM 0 HB3 LYS A 9 9.301 2.993 0.457 1.00 73.11 H new ATOM 0 HG2 LYS A 9 8.275 5.083 -0.405 1.00 51.23 H new ATOM 0 HG3 LYS A 9 8.168 5.702 1.231 1.00 51.23 H new ATOM 0 HD2 LYS A 9 10.603 5.592 1.483 1.00 50.12 H new ATOM 0 HD3 LYS A 9 10.766 4.827 -0.085 1.00 50.12 H new ATOM 0 HE2 LYS A 9 11.307 7.207 -0.244 1.00 14.12 H new ATOM 0 HE3 LYS A 9 9.878 6.846 -1.192 1.00 14.12 H new ATOM 0 HZ1 LYS A 9 8.681 8.234 0.011 1.00 32.10 H new ATOM 0 HZ2 LYS A 9 9.191 7.550 1.480 1.00 32.10 H new ATOM 0 HZ3 LYS A 9 10.121 8.763 0.739 1.00 32.10 H new ATOM 132 N CYS A 10 7.375 0.801 0.494 1.00 64.52 N ATOM 133 CA CYS A 10 7.442 -0.621 0.610 1.00 53.05 C ATOM 134 C CYS A 10 8.640 -1.136 -0.131 1.00 42.41 C ATOM 135 O CYS A 10 9.090 -0.529 -1.125 1.00 14.12 O ATOM 136 CB CYS A 10 6.190 -1.245 0.027 1.00 71.52 C ATOM 137 SG CYS A 10 5.882 -0.784 -1.714 1.00 23.13 S ATOM 0 H CYS A 10 7.319 1.138 -0.467 1.00 64.52 H new ATOM 0 HA CYS A 10 7.524 -0.885 1.664 1.00 53.05 H new ATOM 0 HB2 CYS A 10 6.269 -2.330 0.098 1.00 71.52 H new ATOM 0 HB3 CYS A 10 5.332 -0.947 0.630 1.00 71.52 H new ATOM 142 N ARG A 11 9.200 -2.196 0.359 1.00 32.50 N ATOM 143 CA ARG A 11 10.285 -2.861 -0.312 1.00 72.14 C ATOM 144 C ARG A 11 9.744 -4.177 -0.843 1.00 71.40 C ATOM 145 O ARG A 11 10.153 -4.669 -1.892 1.00 73.25 O ATOM 146 CB ARG A 11 11.500 -3.078 0.618 1.00 13.14 C ATOM 147 CG ARG A 11 12.244 -1.794 1.063 1.00 40.04 C ATOM 148 CD ARG A 11 11.417 -0.886 1.988 1.00 62.40 C ATOM 149 NE ARG A 11 12.132 0.361 2.323 1.00 2.02 N ATOM 150 CZ ARG A 11 11.753 1.262 3.254 1.00 63.11 C ATOM 151 NH1 ARG A 11 10.638 1.087 3.958 1.00 21.24 N1+ ATOM 152 NH2 ARG A 11 12.494 2.338 3.464 1.00 24.21 N ATOM 0 H ARG A 11 8.921 -2.631 1.238 1.00 32.50 H new ATOM 0 HA ARG A 11 10.654 -2.241 -1.129 1.00 72.14 H new ATOM 0 HB2 ARG A 11 11.162 -3.607 1.509 1.00 13.14 H new ATOM 0 HB3 ARG A 11 12.211 -3.730 0.110 1.00 13.14 H new ATOM 0 HG2 ARG A 11 13.164 -2.077 1.575 1.00 40.04 H new ATOM 0 HG3 ARG A 11 12.533 -1.228 0.178 1.00 40.04 H new ATOM 0 HD2 ARG A 11 10.471 -0.643 1.505 1.00 62.40 H new ATOM 0 HD3 ARG A 11 11.178 -1.424 2.905 1.00 62.40 H new ATOM 0 HE ARG A 11 12.988 0.559 1.805 1.00 2.02 H new ATOM 0 HH11 ARG A 11 10.057 0.264 3.797 1.00 21.24 H new ATOM 0 HH12 ARG A 11 10.364 1.776 4.658 1.00 21.24 H new ATOM 0 HH21 ARG A 11 13.347 2.483 2.924 1.00 24.21 H new ATOM 0 HH22 ARG A 11 12.212 3.022 4.166 1.00 24.21 H new ATOM 166 N ARG A 12 8.805 -4.717 -0.097 1.00 50.11 N ATOM 167 CA ARG A 12 8.032 -5.877 -0.443 1.00 20.25 C ATOM 168 C ARG A 12 6.651 -5.703 0.092 1.00 62.11 C ATOM 169 O ARG A 12 6.437 -4.938 1.025 1.00 53.43 O ATOM 170 CB ARG A 12 8.615 -7.208 0.067 1.00 34.24 C ATOM 171 CG ARG A 12 8.881 -7.326 1.568 1.00 33.23 C ATOM 172 CD ARG A 12 10.126 -6.609 2.015 1.00 31.23 C ATOM 173 NE ARG A 12 11.312 -7.157 1.387 1.00 32.31 N ATOM 174 CZ ARG A 12 12.560 -6.759 1.644 1.00 13.44 C ATOM 175 NH1 ARG A 12 12.781 -5.791 2.516 1.00 74.33 N1+ ATOM 176 NH2 ARG A 12 13.576 -7.337 1.030 1.00 3.34 N ATOM 0 H ARG A 12 8.551 -4.334 0.814 1.00 50.11 H new ATOM 0 HA ARG A 12 8.043 -5.947 -1.531 1.00 20.25 H new ATOM 0 HB2 ARG A 12 7.931 -8.007 -0.219 1.00 34.24 H new ATOM 0 HB3 ARG A 12 9.553 -7.389 -0.457 1.00 34.24 H new ATOM 0 HG2 ARG A 12 8.026 -6.927 2.113 1.00 33.23 H new ATOM 0 HG3 ARG A 12 8.964 -8.380 1.833 1.00 33.23 H new ATOM 0 HD2 ARG A 12 10.043 -5.549 1.774 1.00 31.23 H new ATOM 0 HD3 ARG A 12 10.220 -6.683 3.098 1.00 31.23 H new ATOM 0 HE ARG A 12 11.184 -7.900 0.700 1.00 32.31 H new ATOM 0 HH11 ARG A 12 11.997 -5.347 2.994 1.00 74.33 H new ATOM 0 HH12 ARG A 12 13.735 -5.488 2.711 1.00 74.33 H new ATOM 0 HH21 ARG A 12 13.407 -8.087 0.360 1.00 3.34 H new ATOM 0 HH22 ARG A 12 14.530 -7.033 1.226 1.00 3.34 H new ATOM 190 N ASP A 13 5.736 -6.443 -0.461 1.00 23.24 N ATOM 191 CA ASP A 13 4.334 -6.373 -0.125 1.00 1.54 C ATOM 192 C ASP A 13 4.126 -6.670 1.330 1.00 42.42 C ATOM 193 O ASP A 13 3.334 -6.024 2.022 1.00 42.33 O ATOM 194 CB ASP A 13 3.583 -7.392 -0.951 1.00 73.10 C ATOM 195 CG ASP A 13 3.657 -7.133 -2.428 1.00 62.31 C ATOM 196 OD1 ASP A 13 2.865 -6.340 -2.946 1.00 23.41 O ATOM 197 OD2 ASP A 13 4.543 -7.702 -3.104 1.00 74.13 O1- ATOM 0 H ASP A 13 5.945 -7.135 -1.181 1.00 23.24 H new ATOM 0 HA ASP A 13 3.967 -5.368 -0.334 1.00 1.54 H new ATOM 0 HB2 ASP A 13 3.984 -8.384 -0.743 1.00 73.10 H new ATOM 0 HB3 ASP A 13 2.538 -7.399 -0.643 1.00 73.10 H new ATOM 202 N SER A 14 4.903 -7.590 1.803 1.00 25.11 N ATOM 203 CA SER A 14 4.813 -8.052 3.156 1.00 60.21 C ATOM 204 C SER A 14 5.237 -7.017 4.186 1.00 25.12 C ATOM 205 O SER A 14 4.911 -7.137 5.370 1.00 11.41 O ATOM 206 CB SER A 14 5.578 -9.327 3.297 1.00 3.13 C ATOM 207 OG SER A 14 6.838 -9.241 2.650 1.00 24.13 O ATOM 0 H SER A 14 5.630 -8.050 1.255 1.00 25.11 H new ATOM 0 HA SER A 14 3.760 -8.236 3.369 1.00 60.21 H new ATOM 0 HB2 SER A 14 5.723 -9.553 4.353 1.00 3.13 H new ATOM 0 HB3 SER A 14 5.002 -10.149 2.871 1.00 3.13 H new ATOM 0 HG SER A 14 7.320 -10.087 2.758 1.00 24.13 H new ATOM 213 N ASP A 15 5.946 -5.999 3.756 1.00 43.24 N ATOM 214 CA ASP A 15 6.324 -4.947 4.705 1.00 75.30 C ATOM 215 C ASP A 15 5.295 -3.833 4.748 1.00 2.10 C ATOM 216 O ASP A 15 5.478 -2.825 5.440 1.00 31.20 O ATOM 217 CB ASP A 15 7.754 -4.380 4.533 1.00 61.03 C ATOM 218 CG ASP A 15 8.005 -3.519 3.305 1.00 64.13 C ATOM 219 OD1 ASP A 15 7.470 -2.424 3.194 1.00 53.34 O1- ATOM 220 OD2 ASP A 15 8.823 -3.911 2.471 1.00 1.23 O ATOM 0 H ASP A 15 6.268 -5.867 2.797 1.00 43.24 H new ATOM 0 HA ASP A 15 6.340 -5.454 5.670 1.00 75.30 H new ATOM 0 HB2 ASP A 15 7.994 -3.790 5.417 1.00 61.03 H new ATOM 0 HB3 ASP A 15 8.451 -5.217 4.510 1.00 61.03 H new ATOM 225 N CYS A 16 4.197 -4.021 4.060 1.00 43.32 N ATOM 226 CA CYS A 16 3.143 -3.055 4.088 1.00 63.41 C ATOM 227 C CYS A 16 2.171 -3.349 5.226 1.00 70.34 C ATOM 228 O CYS A 16 1.953 -4.518 5.574 1.00 32.42 O ATOM 229 CB CYS A 16 2.424 -3.013 2.758 1.00 44.41 C ATOM 230 SG CYS A 16 3.389 -2.270 1.421 1.00 70.31 S ATOM 0 H CYS A 16 4.015 -4.837 3.475 1.00 43.32 H new ATOM 0 HA CYS A 16 3.582 -2.073 4.266 1.00 63.41 H new ATOM 0 HB2 CYS A 16 2.150 -4.029 2.473 1.00 44.41 H new ATOM 0 HB3 CYS A 16 1.496 -2.454 2.876 1.00 44.41 H new ATOM 235 N PRO A 17 1.608 -2.284 5.849 1.00 62.54 N ATOM 236 CA PRO A 17 0.671 -2.408 6.971 1.00 13.53 C ATOM 237 C PRO A 17 -0.553 -3.259 6.636 1.00 22.11 C ATOM 238 O PRO A 17 -1.187 -3.095 5.563 1.00 45.20 O ATOM 239 CB PRO A 17 0.249 -0.955 7.264 1.00 34.34 C ATOM 240 CG PRO A 17 0.632 -0.192 6.044 1.00 71.11 C ATOM 241 CD PRO A 17 1.854 -0.870 5.516 1.00 31.13 C ATOM 0 HA PRO A 17 1.137 -2.910 7.819 1.00 13.53 H new ATOM 0 HB2 PRO A 17 -0.822 -0.885 7.454 1.00 34.34 H new ATOM 0 HB3 PRO A 17 0.755 -0.567 8.148 1.00 34.34 H new ATOM 0 HG2 PRO A 17 -0.171 -0.201 5.307 1.00 71.11 H new ATOM 0 HG3 PRO A 17 0.834 0.852 6.282 1.00 71.11 H new ATOM 0 HD2 PRO A 17 1.968 -0.721 4.442 1.00 31.13 H new ATOM 0 HD3 PRO A 17 2.762 -0.495 5.988 1.00 31.13 H new ATOM 249 N GLY A 18 -0.857 -4.172 7.540 1.00 12.25 N ATOM 250 CA GLY A 18 -1.998 -5.034 7.415 1.00 33.34 C ATOM 251 C GLY A 18 -1.883 -5.976 6.254 1.00 20.24 C ATOM 252 O GLY A 18 -1.101 -6.926 6.283 1.00 4.31 O ATOM 0 H GLY A 18 -0.309 -4.331 8.385 1.00 12.25 H new ATOM 0 HA2 GLY A 18 -2.118 -5.608 8.334 1.00 33.34 H new ATOM 0 HA3 GLY A 18 -2.896 -4.428 7.299 1.00 33.34 H new ATOM 256 N ALA A 19 -2.639 -5.713 5.232 1.00 15.11 N ATOM 257 CA ALA A 19 -2.627 -6.528 4.060 1.00 3.11 C ATOM 258 C ALA A 19 -2.466 -5.670 2.815 1.00 34.01 C ATOM 259 O ALA A 19 -2.725 -6.137 1.696 1.00 35.41 O ATOM 260 CB ALA A 19 -3.890 -7.378 3.992 1.00 4.33 C ATOM 0 H ALA A 19 -3.283 -4.924 5.189 1.00 15.11 H new ATOM 0 HA ALA A 19 -1.772 -7.203 4.110 1.00 3.11 H new ATOM 0 HB1 ALA A 19 -3.866 -7.994 3.093 1.00 4.33 H new ATOM 0 HB2 ALA A 19 -3.944 -8.021 4.871 1.00 4.33 H new ATOM 0 HB3 ALA A 19 -4.765 -6.728 3.964 1.00 4.33 H new ATOM 266 N CYS A 20 -2.020 -4.416 3.000 1.00 55.31 N ATOM 267 CA CYS A 20 -1.760 -3.542 1.872 1.00 11.41 C ATOM 268 C CYS A 20 -0.646 -4.145 1.019 1.00 11.33 C ATOM 269 O CYS A 20 0.228 -4.862 1.539 1.00 12.44 O ATOM 270 CB CYS A 20 -1.340 -2.141 2.340 1.00 22.15 C ATOM 271 SG CYS A 20 -2.603 -1.167 3.243 1.00 13.22 S ATOM 0 H CYS A 20 -1.838 -4.000 3.913 1.00 55.31 H new ATOM 0 HA CYS A 20 -2.676 -3.447 1.289 1.00 11.41 H new ATOM 0 HB2 CYS A 20 -0.465 -2.244 2.982 1.00 22.15 H new ATOM 0 HB3 CYS A 20 -1.028 -1.569 1.466 1.00 22.15 H new ATOM 276 N ILE A 21 -0.669 -3.882 -0.254 1.00 10.43 N ATOM 277 CA ILE A 21 0.334 -4.429 -1.141 1.00 35.21 C ATOM 278 C ILE A 21 1.333 -3.358 -1.509 1.00 11.11 C ATOM 279 O ILE A 21 1.111 -2.174 -1.228 1.00 41.32 O ATOM 280 CB ILE A 21 -0.265 -5.042 -2.441 1.00 13.31 C ATOM 281 CG1 ILE A 21 -0.970 -3.970 -3.292 1.00 0.43 C ATOM 282 CG2 ILE A 21 -1.221 -6.175 -2.096 1.00 4.41 C ATOM 283 CD1 ILE A 21 -1.446 -4.465 -4.645 1.00 61.15 C ATOM 0 H ILE A 21 -1.367 -3.294 -0.708 1.00 10.43 H new ATOM 0 HA ILE A 21 0.820 -5.239 -0.598 1.00 35.21 H new ATOM 0 HB ILE A 21 0.554 -5.446 -3.036 1.00 13.31 H new ATOM 0 HG12 ILE A 21 -1.825 -3.586 -2.737 1.00 0.43 H new ATOM 0 HG13 ILE A 21 -0.287 -3.134 -3.443 1.00 0.43 H new ATOM 0 HG21 ILE A 21 -1.633 -6.595 -3.013 1.00 4.41 H new ATOM 0 HG22 ILE A 21 -0.684 -6.951 -1.551 1.00 4.41 H new ATOM 0 HG23 ILE A 21 -2.032 -5.791 -1.477 1.00 4.41 H new ATOM 0 HD11 ILE A 21 -1.931 -3.649 -5.181 1.00 61.15 H new ATOM 0 HD12 ILE A 21 -0.593 -4.822 -5.222 1.00 61.15 H new ATOM 0 HD13 ILE A 21 -2.156 -5.280 -4.505 1.00 61.15 H new ATOM 295 N CYS A 22 2.394 -3.758 -2.140 1.00 12.31 N ATOM 296 CA CYS A 22 3.428 -2.852 -2.556 1.00 45.02 C ATOM 297 C CYS A 22 3.202 -2.521 -4.025 1.00 62.53 C ATOM 298 O CYS A 22 3.116 -3.431 -4.871 1.00 65.33 O ATOM 299 CB CYS A 22 4.799 -3.510 -2.339 1.00 20.50 C ATOM 300 SG CYS A 22 6.234 -2.476 -2.760 1.00 22.05 S ATOM 0 H CYS A 22 2.571 -4.732 -2.385 1.00 12.31 H new ATOM 0 HA CYS A 22 3.402 -1.932 -1.972 1.00 45.02 H new ATOM 0 HB2 CYS A 22 4.880 -3.806 -1.293 1.00 20.50 H new ATOM 0 HB3 CYS A 22 4.843 -4.423 -2.933 1.00 20.50 H new ATOM 305 N ARG A 23 3.059 -1.254 -4.334 1.00 31.54 N ATOM 306 CA ARG A 23 2.773 -0.840 -5.672 1.00 74.54 C ATOM 307 C ARG A 23 4.073 -0.628 -6.439 1.00 14.52 C ATOM 308 O ARG A 23 5.141 -0.503 -5.831 1.00 14.02 O ATOM 309 CB ARG A 23 1.962 0.444 -5.665 1.00 1.25 C ATOM 310 CG ARG A 23 0.839 0.464 -4.651 1.00 12.13 C ATOM 311 CD ARG A 23 -0.122 1.624 -4.864 1.00 53.01 C ATOM 312 NE ARG A 23 0.538 2.910 -5.137 1.00 21.21 N ATOM 313 CZ ARG A 23 0.422 4.007 -4.385 1.00 31.54 C ATOM 314 NH1 ARG A 23 0.161 3.916 -3.097 1.00 74.32 N1+ ATOM 315 NH2 ARG A 23 0.683 5.194 -4.901 1.00 72.40 N ATOM 0 H ARG A 23 3.139 -0.490 -3.663 1.00 31.54 H new ATOM 0 HA ARG A 23 2.191 -1.620 -6.163 1.00 74.54 H new ATOM 0 HB2 ARG A 23 2.631 1.282 -5.466 1.00 1.25 H new ATOM 0 HB3 ARG A 23 1.542 0.600 -6.659 1.00 1.25 H new ATOM 0 HG2 ARG A 23 0.288 -0.475 -4.707 1.00 12.13 H new ATOM 0 HG3 ARG A 23 1.261 0.526 -3.648 1.00 12.13 H new ATOM 0 HD2 ARG A 23 -0.785 1.384 -5.696 1.00 53.01 H new ATOM 0 HD3 ARG A 23 -0.748 1.730 -3.978 1.00 53.01 H new ATOM 0 HE ARG A 23 1.130 2.968 -5.965 1.00 21.21 H new ATOM 0 HH11 ARG A 23 0.045 3.000 -2.664 1.00 74.32 H new ATOM 0 HH12 ARG A 23 0.075 4.762 -2.533 1.00 74.32 H new ATOM 0 HH21 ARG A 23 0.974 5.274 -5.875 1.00 72.40 H new ATOM 0 HH22 ARG A 23 0.594 6.031 -4.325 1.00 72.40 H new ATOM 329 N GLY A 24 3.965 -0.510 -7.759 1.00 72.32 N ATOM 330 CA GLY A 24 5.132 -0.374 -8.637 1.00 54.12 C ATOM 331 C GLY A 24 5.898 0.928 -8.445 1.00 40.42 C ATOM 332 O GLY A 24 6.981 1.124 -9.019 1.00 61.42 O ATOM 0 H GLY A 24 3.072 -0.505 -8.252 1.00 72.32 H new ATOM 0 HA2 GLY A 24 5.807 -1.211 -8.460 1.00 54.12 H new ATOM 0 HA3 GLY A 24 4.804 -0.442 -9.674 1.00 54.12 H new ATOM 336 N ASN A 25 5.351 1.813 -7.655 1.00 13.20 N ATOM 337 CA ASN A 25 5.999 3.065 -7.346 1.00 53.32 C ATOM 338 C ASN A 25 6.889 2.904 -6.121 1.00 60.02 C ATOM 339 O ASN A 25 7.868 3.630 -5.952 1.00 61.43 O ATOM 340 CB ASN A 25 4.964 4.182 -7.122 1.00 4.25 C ATOM 341 CG ASN A 25 4.098 4.011 -5.879 1.00 5.51 C ATOM 342 OD1 ASN A 25 3.858 2.904 -5.399 1.00 34.52 O ATOM 343 ND2 ASN A 25 3.610 5.096 -5.364 1.00 21.03 N ATOM 0 H ASN A 25 4.444 1.689 -7.206 1.00 13.20 H new ATOM 0 HA ASN A 25 6.619 3.351 -8.196 1.00 53.32 H new ATOM 0 HB2 ASN A 25 5.488 5.135 -7.054 1.00 4.25 H new ATOM 0 HB3 ASN A 25 4.314 4.237 -7.996 1.00 4.25 H new ATOM 0 HD21 ASN A 25 3.011 5.045 -4.540 1.00 21.03 H new ATOM 0 HD22 ASN A 25 3.825 6.001 -5.783 1.00 21.03 H new ATOM 350 N GLY A 26 6.572 1.942 -5.289 1.00 63.33 N ATOM 351 CA GLY A 26 7.368 1.696 -4.116 1.00 33.24 C ATOM 352 C GLY A 26 6.674 2.166 -2.870 1.00 74.43 C ATOM 353 O GLY A 26 7.305 2.407 -1.844 1.00 53.04 O ATOM 0 H GLY A 26 5.772 1.320 -5.403 1.00 63.33 H new ATOM 0 HA2 GLY A 26 7.579 0.630 -4.036 1.00 33.24 H new ATOM 0 HA3 GLY A 26 8.327 2.204 -4.213 1.00 33.24 H new ATOM 357 N TYR A 27 5.390 2.322 -2.966 1.00 44.12 N ATOM 358 CA TYR A 27 4.558 2.712 -1.871 1.00 23.21 C ATOM 359 C TYR A 27 3.452 1.689 -1.712 1.00 4.44 C ATOM 360 O TYR A 27 3.127 0.983 -2.659 1.00 4.21 O ATOM 361 CB TYR A 27 3.975 4.087 -2.141 1.00 34.15 C ATOM 362 CG TYR A 27 4.960 5.238 -2.001 1.00 31.01 C ATOM 363 CD1 TYR A 27 5.779 5.628 -3.053 1.00 73.41 C ATOM 364 CD2 TYR A 27 5.060 5.935 -0.816 1.00 32.02 C ATOM 365 CE1 TYR A 27 6.663 6.676 -2.919 1.00 12.23 C ATOM 366 CE2 TYR A 27 5.938 6.983 -0.672 1.00 4.34 C ATOM 367 CZ TYR A 27 6.735 7.350 -1.724 1.00 63.05 C ATOM 368 OH TYR A 27 7.614 8.391 -1.579 1.00 33.01 O ATOM 0 H TYR A 27 4.877 2.177 -3.835 1.00 44.12 H new ATOM 0 HA TYR A 27 5.141 2.758 -0.951 1.00 23.21 H new ATOM 0 HB2 TYR A 27 3.564 4.100 -3.151 1.00 34.15 H new ATOM 0 HB3 TYR A 27 3.143 4.254 -1.456 1.00 34.15 H new ATOM 0 HD1 TYR A 27 5.722 5.100 -3.993 1.00 73.41 H new ATOM 0 HD2 TYR A 27 4.435 5.652 0.018 1.00 32.02 H new ATOM 0 HE1 TYR A 27 7.294 6.965 -3.746 1.00 12.23 H new ATOM 0 HE2 TYR A 27 5.999 7.515 0.266 1.00 4.34 H new ATOM 0 HH TYR A 27 7.143 9.167 -1.210 1.00 33.01 H new ATOM 378 N CYS A 28 2.906 1.589 -0.537 1.00 11.13 N ATOM 379 CA CYS A 28 1.854 0.628 -0.261 1.00 32.45 C ATOM 380 C CYS A 28 0.484 1.125 -0.749 1.00 44.03 C ATOM 381 O CYS A 28 0.260 2.323 -0.878 1.00 30.53 O ATOM 382 CB CYS A 28 1.816 0.327 1.232 1.00 75.21 C ATOM 383 SG CYS A 28 3.396 -0.292 1.896 1.00 33.42 S ATOM 0 H CYS A 28 3.169 2.165 0.263 1.00 11.13 H new ATOM 0 HA CYS A 28 2.076 -0.287 -0.810 1.00 32.45 H new ATOM 0 HB2 CYS A 28 1.537 1.233 1.769 1.00 75.21 H new ATOM 0 HB3 CYS A 28 1.037 -0.411 1.425 1.00 75.21 H new ATOM 388 N GLY A 29 -0.399 0.211 -1.061 1.00 21.34 N ATOM 389 CA GLY A 29 -1.742 0.567 -1.489 1.00 72.12 C ATOM 390 C GLY A 29 -2.703 -0.578 -1.290 1.00 54.12 C ATOM 391 O GLY A 29 -2.282 -1.647 -0.820 1.00 71.20 O ATOM 0 H GLY A 29 -0.218 -0.792 -1.029 1.00 21.34 H new ATOM 0 HA2 GLY A 29 -2.087 1.435 -0.927 1.00 72.12 H new ATOM 0 HA3 GLY A 29 -1.727 0.853 -2.541 1.00 72.12 H new ATOM 395 N GLU A 30 -3.978 -0.368 -1.657 1.00 31.34 N ATOM 396 CA GLU A 30 -5.034 -1.373 -1.506 1.00 54.11 C ATOM 397 C GLU A 30 -4.686 -2.620 -2.300 1.00 65.04 C ATOM 398 O GLU A 30 -4.015 -2.546 -3.344 1.00 13.00 O ATOM 399 CB GLU A 30 -6.404 -0.784 -1.928 1.00 35.00 C ATOM 400 CG GLU A 30 -7.616 -1.743 -1.953 1.00 4.00 C ATOM 401 CD GLU A 30 -7.966 -2.379 -0.617 1.00 53.14 C ATOM 402 OE1 GLU A 30 -7.393 -3.430 -0.287 1.00 21.12 O1- ATOM 403 OE2 GLU A 30 -8.846 -1.853 0.101 1.00 4.11 O ATOM 0 H GLU A 30 -4.303 0.507 -2.068 1.00 31.34 H new ATOM 0 HA GLU A 30 -5.111 -1.659 -0.457 1.00 54.11 H new ATOM 0 HB2 GLU A 30 -6.639 0.038 -1.252 1.00 35.00 H new ATOM 0 HB3 GLU A 30 -6.293 -0.356 -2.924 1.00 35.00 H new ATOM 0 HG2 GLU A 30 -8.486 -1.194 -2.315 1.00 4.00 H new ATOM 0 HG3 GLU A 30 -7.417 -2.536 -2.674 1.00 4.00 H new ATOM 410 N ALA A 31 -5.149 -3.734 -1.818 1.00 11.23 N ATOM 411 CA ALA A 31 -4.816 -5.027 -2.365 1.00 43.20 C ATOM 412 C ALA A 31 -5.465 -5.208 -3.716 1.00 31.44 C ATOM 413 O ALA A 31 -4.807 -5.571 -4.703 1.00 53.10 O ATOM 414 CB ALA A 31 -5.236 -6.129 -1.405 1.00 64.41 C ATOM 0 H ALA A 31 -5.781 -3.777 -1.019 1.00 11.23 H new ATOM 0 HA ALA A 31 -3.736 -5.086 -2.498 1.00 43.20 H new ATOM 0 HB1 ALA A 31 -4.979 -7.099 -1.830 1.00 64.41 H new ATOM 0 HB2 ALA A 31 -4.718 -6.000 -0.455 1.00 64.41 H new ATOM 0 HB3 ALA A 31 -6.312 -6.078 -1.241 1.00 64.41 H new ATOM 420 N ILE A 32 -6.747 -4.963 -3.760 1.00 20.13 N ATOM 421 CA ILE A 32 -7.509 -5.035 -4.979 1.00 43.43 C ATOM 422 C ILE A 32 -8.459 -3.873 -4.945 1.00 14.33 C ATOM 423 O ILE A 32 -9.183 -3.694 -3.965 1.00 52.03 O ATOM 424 CB ILE A 32 -8.353 -6.335 -5.101 1.00 34.53 C ATOM 425 CG1 ILE A 32 -7.515 -7.598 -4.822 1.00 52.03 C ATOM 426 CG2 ILE A 32 -9.008 -6.417 -6.489 1.00 23.45 C ATOM 427 CD1 ILE A 32 -8.309 -8.890 -4.829 1.00 20.23 C ATOM 0 H ILE A 32 -7.298 -4.705 -2.942 1.00 20.13 H new ATOM 0 HA ILE A 32 -6.819 -5.022 -5.823 1.00 43.43 H new ATOM 0 HB ILE A 32 -9.133 -6.292 -4.341 1.00 34.53 H new ATOM 0 HG12 ILE A 32 -6.725 -7.667 -5.569 1.00 52.03 H new ATOM 0 HG13 ILE A 32 -7.029 -7.490 -3.853 1.00 52.03 H new ATOM 0 HG21 ILE A 32 -9.596 -7.332 -6.560 1.00 23.45 H new ATOM 0 HG22 ILE A 32 -9.659 -5.555 -6.636 1.00 23.45 H new ATOM 0 HG23 ILE A 32 -8.234 -6.422 -7.257 1.00 23.45 H new ATOM 0 HD11 ILE A 32 -7.642 -9.728 -4.624 1.00 20.23 H new ATOM 0 HD12 ILE A 32 -9.082 -8.846 -4.062 1.00 20.23 H new ATOM 0 HD13 ILE A 32 -8.774 -9.026 -5.806 1.00 20.23 H new ATOM 439 N TYR A 33 -8.476 -3.118 -5.975 1.00 12.23 N ATOM 440 CA TYR A 33 -9.270 -1.933 -6.044 1.00 32.10 C ATOM 441 C TYR A 33 -10.654 -2.224 -6.544 1.00 33.14 C ATOM 442 O TYR A 33 -10.924 -2.206 -7.751 1.00 3.20 O ATOM 443 CB TYR A 33 -8.596 -0.862 -6.886 1.00 72.01 C ATOM 444 CG TYR A 33 -7.396 -0.231 -6.231 1.00 22.24 C ATOM 445 CD1 TYR A 33 -6.149 -0.823 -6.304 1.00 13.32 C ATOM 446 CD2 TYR A 33 -7.512 0.967 -5.539 1.00 62.32 C ATOM 447 CE1 TYR A 33 -5.056 -0.245 -5.709 1.00 73.12 C ATOM 448 CE2 TYR A 33 -6.419 1.553 -4.940 1.00 30.01 C ATOM 449 CZ TYR A 33 -5.192 0.944 -5.028 1.00 53.21 C ATOM 450 OH TYR A 33 -4.094 1.522 -4.436 1.00 52.43 O ATOM 0 H TYR A 33 -7.930 -3.302 -6.817 1.00 12.23 H new ATOM 0 HA TYR A 33 -9.363 -1.547 -5.029 1.00 32.10 H new ATOM 0 HB2 TYR A 33 -8.290 -1.301 -7.836 1.00 72.01 H new ATOM 0 HB3 TYR A 33 -9.323 -0.083 -7.115 1.00 72.01 H new ATOM 0 HD1 TYR A 33 -6.033 -1.755 -6.838 1.00 13.32 H new ATOM 0 HD2 TYR A 33 -8.476 1.448 -5.469 1.00 62.32 H new ATOM 0 HE1 TYR A 33 -4.089 -0.722 -5.775 1.00 73.12 H new ATOM 0 HE2 TYR A 33 -6.527 2.485 -4.405 1.00 30.01 H new ATOM 0 HH TYR A 33 -4.202 2.496 -4.427 1.00 52.43 H new ATOM 460 N ALA A 34 -11.496 -2.561 -5.624 1.00 75.43 N ATOM 461 CA ALA A 34 -12.881 -2.813 -5.875 1.00 1.11 C ATOM 462 C ALA A 34 -13.631 -2.529 -4.594 1.00 33.42 C ATOM 463 O ALA A 34 -14.013 -1.385 -4.334 1.00 12.25 O ATOM 464 CB ALA A 34 -13.110 -4.243 -6.367 1.00 32.41 C ATOM 0 H ALA A 34 -11.233 -2.673 -4.645 1.00 75.43 H new ATOM 0 HA ALA A 34 -13.247 -2.165 -6.671 1.00 1.11 H new ATOM 0 HB1 ALA A 34 -14.173 -4.400 -6.548 1.00 32.41 H new ATOM 0 HB2 ALA A 34 -12.557 -4.402 -7.293 1.00 32.41 H new ATOM 0 HB3 ALA A 34 -12.763 -4.948 -5.611 1.00 32.41 H new ATOM 470 N ALA A 35 -13.821 -3.541 -3.791 1.00 51.03 N ATOM 471 CA ALA A 35 -14.350 -3.370 -2.464 1.00 44.33 C ATOM 472 C ALA A 35 -13.191 -2.966 -1.560 1.00 14.15 C ATOM 473 O ALA A 35 -12.061 -3.352 -1.839 1.00 23.11 O ATOM 474 CB ALA A 35 -14.972 -4.671 -1.974 1.00 74.21 C ATOM 0 H ALA A 35 -13.613 -4.509 -4.038 1.00 51.03 H new ATOM 0 HA ALA A 35 -15.127 -2.606 -2.456 1.00 44.33 H new ATOM 0 HB1 ALA A 35 -15.369 -4.529 -0.969 1.00 74.21 H new ATOM 0 HB2 ALA A 35 -15.780 -4.963 -2.645 1.00 74.21 H new ATOM 0 HB3 ALA A 35 -14.213 -5.453 -1.957 1.00 74.21 H new ATOM 480 N PRO A 36 -13.406 -2.173 -0.517 1.00 13.05 N ATOM 481 CA PRO A 36 -12.343 -1.885 0.436 1.00 71.51 C ATOM 482 C PRO A 36 -11.999 -3.180 1.193 1.00 1.12 C ATOM 483 O PRO A 36 -12.819 -3.698 1.980 1.00 54.24 O ATOM 484 CB PRO A 36 -12.958 -0.837 1.374 1.00 1.32 C ATOM 485 CG PRO A 36 -14.176 -0.338 0.668 1.00 62.44 C ATOM 486 CD PRO A 36 -14.653 -1.474 -0.182 1.00 72.45 C ATOM 0 HA PRO A 36 -11.421 -1.523 -0.020 1.00 71.51 H new ATOM 0 HB2 PRO A 36 -13.215 -1.276 2.338 1.00 1.32 H new ATOM 0 HB3 PRO A 36 -12.257 -0.025 1.570 1.00 1.32 H new ATOM 0 HG2 PRO A 36 -14.943 -0.034 1.380 1.00 62.44 H new ATOM 0 HG3 PRO A 36 -13.944 0.535 0.058 1.00 62.44 H new ATOM 0 HD2 PRO A 36 -15.347 -2.119 0.357 1.00 72.45 H new ATOM 0 HD3 PRO A 36 -15.172 -1.122 -1.074 1.00 72.45 H new ATOM 494 N PHE A 37 -10.836 -3.712 0.941 1.00 1.21 N ATOM 495 CA PHE A 37 -10.466 -5.009 1.454 1.00 32.43 C ATOM 496 C PHE A 37 -9.419 -4.901 2.530 1.00 4.24 C ATOM 497 O PHE A 37 -9.677 -5.173 3.706 1.00 75.31 O ATOM 498 CB PHE A 37 -9.992 -5.925 0.300 1.00 51.42 C ATOM 499 CG PHE A 37 -9.458 -7.271 0.733 1.00 34.11 C ATOM 500 CD1 PHE A 37 -10.311 -8.266 1.164 1.00 32.32 C ATOM 501 CD2 PHE A 37 -8.099 -7.532 0.701 1.00 15.14 C ATOM 502 CE1 PHE A 37 -9.820 -9.495 1.559 1.00 53.14 C ATOM 503 CE2 PHE A 37 -7.603 -8.754 1.095 1.00 51.44 C ATOM 504 CZ PHE A 37 -8.464 -9.738 1.523 1.00 32.43 C ATOM 0 H PHE A 37 -10.116 -3.263 0.375 1.00 1.21 H new ATOM 0 HA PHE A 37 -11.348 -5.457 1.911 1.00 32.43 H new ATOM 0 HB2 PHE A 37 -10.826 -6.084 -0.384 1.00 51.42 H new ATOM 0 HB3 PHE A 37 -9.215 -5.406 -0.261 1.00 51.42 H new ATOM 0 HD1 PHE A 37 -11.375 -8.082 1.193 1.00 32.32 H new ATOM 0 HD2 PHE A 37 -7.418 -6.766 0.362 1.00 15.14 H new ATOM 0 HE1 PHE A 37 -10.498 -10.265 1.896 1.00 53.14 H new ATOM 0 HE2 PHE A 37 -6.539 -8.940 1.068 1.00 51.44 H new ATOM 0 HZ PHE A 37 -8.078 -10.699 1.830 1.00 32.43 H new ATOM 514 N ALA A 38 -8.272 -4.463 2.146 1.00 1.53 N ATOM 515 CA ALA A 38 -7.155 -4.352 3.028 1.00 63.00 C ATOM 516 C ALA A 38 -6.925 -2.902 3.291 1.00 21.31 C ATOM 517 O ALA A 38 -5.798 -2.500 3.509 1.00 35.11 O ATOM 518 CB ALA A 38 -5.944 -4.961 2.354 1.00 12.03 C ATOM 0 H ALA A 38 -8.076 -4.165 1.191 1.00 1.53 H new ATOM 0 HA ALA A 38 -7.337 -4.874 3.968 1.00 63.00 H new ATOM 0 HB1 ALA A 38 -5.082 -4.884 3.016 1.00 12.03 H new ATOM 0 HB2 ALA A 38 -6.139 -6.010 2.134 1.00 12.03 H new ATOM 0 HB3 ALA A 38 -5.738 -4.428 1.426 1.00 12.03 H new ATOM 524 N ARG A 39 -8.054 -2.178 3.423 1.00 63.25 N ATOM 525 CA ARG A 39 -8.153 -0.723 3.470 1.00 33.34 C ATOM 526 C ARG A 39 -6.894 -0.006 3.814 1.00 62.32 C ATOM 527 O ARG A 39 -6.358 -0.073 4.932 1.00 24.14 O ATOM 528 CB ARG A 39 -9.230 -0.256 4.388 1.00 24.22 C ATOM 529 CG ARG A 39 -10.629 -0.684 4.008 1.00 41.42 C ATOM 530 CD ARG A 39 -11.656 -0.166 5.005 1.00 24.45 C ATOM 531 NE ARG A 39 -11.628 1.301 5.124 1.00 22.32 N ATOM 532 CZ ARG A 39 -12.366 2.021 5.981 1.00 63.31 C ATOM 533 NH1 ARG A 39 -13.256 1.430 6.765 1.00 55.43 N1+ ATOM 534 NH2 ARG A 39 -12.215 3.333 6.037 1.00 54.31 N ATOM 0 H ARG A 39 -8.966 -2.627 3.503 1.00 63.25 H new ATOM 0 HA ARG A 39 -8.394 -0.467 2.438 1.00 33.34 H new ATOM 0 HB2 ARG A 39 -9.015 -0.623 5.391 1.00 24.22 H new ATOM 0 HB3 ARG A 39 -9.200 0.833 4.434 1.00 24.22 H new ATOM 0 HG2 ARG A 39 -10.867 -0.313 3.011 1.00 41.42 H new ATOM 0 HG3 ARG A 39 -10.679 -1.772 3.963 1.00 41.42 H new ATOM 0 HD2 ARG A 39 -12.652 -0.484 4.696 1.00 24.45 H new ATOM 0 HD3 ARG A 39 -11.468 -0.611 5.982 1.00 24.45 H new ATOM 0 HE ARG A 39 -10.997 1.810 4.505 1.00 22.32 H new ATOM 0 HH11 ARG A 39 -13.384 0.419 6.720 1.00 55.43 H new ATOM 0 HH12 ARG A 39 -13.813 1.986 7.414 1.00 55.43 H new ATOM 0 HH21 ARG A 39 -11.538 3.795 5.429 1.00 54.31 H new ATOM 0 HH22 ARG A 39 -12.775 3.883 6.688 1.00 54.31 H new TER 548 ARG A 39