USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 282 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 Single : A 1 GLY N :NH3+ 150:sc= 0.00338 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -44:sc= 0.0586 USER MOD Single : A 18 ASN : amide:sc= 0.00124 X(o=0.0012,f=-0.0027) USER MOD Single : A 19 ASN : amide:sc= -0.05 K(o=-0.05,f=-1.9!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc=-0.00721 X(o=-0.0072,f=-0.2) USER MOD Single : A 31 TYR OH : rot -134:sc= 0.454 USER MOD Single : A 36 SER OG : rot -12:sc= 0.51 USER MOD Single : A 37 ASN : amide:sc= -0.057 K(o=-0.057,f=-2!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -165:sc= -0.0829 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN :FLIP amide:sc= 0.663 F(o=-0.038,f=0.66) USER MOD Single : A 48 TYR OH : rot -75:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.868 -7.202 -2.668 1.00 0.00 N ATOM 2 CA GLY A 1 -7.596 -6.582 -2.276 1.00 0.00 C ATOM 3 C GLY A 1 -7.848 -5.556 -1.194 1.00 0.00 C ATOM 4 O GLY A 1 -8.699 -4.684 -1.384 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.822 -7.487 -3.667 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.043 -8.039 -2.076 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.642 -6.519 -2.539 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.904 -7.343 -1.916 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.129 -6.109 -3.139 1.00 0.00 H new ATOM 10 N GLU A 2 -7.176 -5.658 -0.048 1.00 0.00 N ATOM 11 CA GLU A 2 -7.425 -4.760 1.079 1.00 0.00 C ATOM 12 C GLU A 2 -6.921 -3.360 0.774 1.00 0.00 C ATOM 13 O GLU A 2 -7.546 -2.359 1.143 1.00 0.00 O ATOM 14 CB GLU A 2 -6.827 -5.282 2.390 1.00 0.00 C ATOM 15 CG GLU A 2 -5.327 -5.548 2.321 1.00 0.00 C ATOM 16 CD GLU A 2 -4.776 -6.318 3.526 1.00 0.00 C ATOM 17 OE1 GLU A 2 -5.468 -6.401 4.567 1.00 0.00 O ATOM 18 OE2 GLU A 2 -3.650 -6.863 3.404 1.00 0.00 O ATOM 0 H GLU A 2 -6.453 -6.356 0.125 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.505 -4.720 1.219 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.022 -4.558 3.181 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -7.337 -6.204 2.669 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.109 -6.110 1.413 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.803 -4.596 2.240 1.00 0.00 H new ATOM 25 N CYS A 3 -5.767 -3.308 0.112 1.00 0.00 N ATOM 26 CA CYS A 3 -5.102 -2.075 -0.215 1.00 0.00 C ATOM 27 C CYS A 3 -5.818 -1.451 -1.408 1.00 0.00 C ATOM 28 O CYS A 3 -6.074 -0.246 -1.395 1.00 0.00 O ATOM 29 CB CYS A 3 -3.632 -2.390 -0.479 1.00 0.00 C ATOM 30 SG CYS A 3 -2.659 -0.989 -1.047 1.00 0.00 S ATOM 0 H CYS A 3 -5.271 -4.139 -0.211 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.137 -1.347 0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.187 -2.778 0.437 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.572 -3.184 -1.224 1.00 0.00 H new ATOM 35 N GLU A 4 -6.220 -2.276 -2.382 1.00 0.00 N ATOM 36 CA GLU A 4 -7.082 -1.873 -3.484 1.00 0.00 C ATOM 37 C GLU A 4 -8.410 -1.297 -2.973 1.00 0.00 C ATOM 38 O GLU A 4 -8.825 -0.257 -3.474 1.00 0.00 O ATOM 39 CB GLU A 4 -7.317 -3.047 -4.449 1.00 0.00 C ATOM 40 CG GLU A 4 -6.077 -3.338 -5.309 1.00 0.00 C ATOM 41 CD GLU A 4 -6.249 -4.538 -6.249 1.00 0.00 C ATOM 42 OE1 GLU A 4 -7.391 -4.894 -6.628 1.00 0.00 O ATOM 43 OE2 GLU A 4 -5.228 -5.141 -6.663 1.00 0.00 O ATOM 0 H GLU A 4 -5.947 -3.258 -2.421 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.575 -1.081 -4.035 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.581 -3.938 -3.879 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.164 -2.820 -5.097 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.841 -2.454 -5.901 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.225 -3.520 -4.654 1.00 0.00 H new ATOM 50 N GLN A 5 -9.062 -1.904 -1.973 1.00 0.00 N ATOM 51 CA GLN A 5 -10.318 -1.390 -1.412 1.00 0.00 C ATOM 52 C GLN A 5 -10.110 0.034 -0.897 1.00 0.00 C ATOM 53 O GLN A 5 -10.898 0.927 -1.209 1.00 0.00 O ATOM 54 CB GLN A 5 -10.806 -2.315 -0.282 1.00 0.00 C ATOM 55 CG GLN A 5 -12.144 -1.925 0.378 1.00 0.00 C ATOM 56 CD GLN A 5 -13.335 -2.692 -0.193 1.00 0.00 C ATOM 57 OE1 GLN A 5 -13.713 -3.748 0.316 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.940 -2.222 -1.266 1.00 0.00 N ATOM 0 H GLN A 5 -8.735 -2.763 -1.531 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.080 -1.368 -2.191 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.901 -3.325 -0.681 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.038 -2.348 0.491 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.081 -2.108 1.451 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.310 -0.856 0.246 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.626 -1.347 -1.687 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.722 -2.733 -1.676 1.00 0.00 H new ATOM 67 N CYS A 6 -9.044 0.232 -0.119 1.00 0.00 N ATOM 68 CA CYS A 6 -8.697 1.525 0.450 1.00 0.00 C ATOM 69 C CYS A 6 -8.449 2.555 -0.661 1.00 0.00 C ATOM 70 O CYS A 6 -8.890 3.699 -0.566 1.00 0.00 O ATOM 71 CB CYS A 6 -7.464 1.348 1.337 1.00 0.00 C ATOM 72 SG CYS A 6 -7.364 2.494 2.734 1.00 0.00 S ATOM 0 H CYS A 6 -8.394 -0.512 0.133 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.522 1.902 1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.453 0.328 1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.572 1.467 0.723 1.00 0.00 H new ATOM 77 N PHE A 7 -7.784 2.136 -1.739 1.00 0.00 N ATOM 78 CA PHE A 7 -7.550 2.957 -2.915 1.00 0.00 C ATOM 79 C PHE A 7 -8.867 3.374 -3.568 1.00 0.00 C ATOM 80 O PHE A 7 -9.054 4.558 -3.852 1.00 0.00 O ATOM 81 CB PHE A 7 -6.639 2.226 -3.914 1.00 0.00 C ATOM 82 CG PHE A 7 -5.384 3.003 -4.226 1.00 0.00 C ATOM 83 CD1 PHE A 7 -4.314 2.986 -3.312 1.00 0.00 C ATOM 84 CD2 PHE A 7 -5.306 3.787 -5.391 1.00 0.00 C ATOM 85 CE1 PHE A 7 -3.177 3.773 -3.555 1.00 0.00 C ATOM 86 CE2 PHE A 7 -4.138 4.516 -5.664 1.00 0.00 C ATOM 87 CZ PHE A 7 -3.077 4.513 -4.742 1.00 0.00 C ATOM 0 H PHE A 7 -7.388 1.199 -1.815 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.040 3.867 -2.597 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.368 1.252 -3.508 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.189 2.045 -4.837 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.367 2.370 -2.427 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.142 3.828 -6.073 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.379 3.808 -2.828 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.055 5.079 -6.582 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.183 5.082 -4.948 1.00 0.00 H new ATOM 97 N SER A 8 -9.784 2.432 -3.800 1.00 0.00 N ATOM 98 CA SER A 8 -11.088 2.739 -4.370 1.00 0.00 C ATOM 99 C SER A 8 -11.845 3.722 -3.471 1.00 0.00 C ATOM 100 O SER A 8 -12.455 4.659 -3.988 1.00 0.00 O ATOM 101 CB SER A 8 -11.863 1.440 -4.639 1.00 0.00 C ATOM 102 OG SER A 8 -11.255 0.761 -5.731 1.00 0.00 O ATOM 0 H SER A 8 -9.640 1.443 -3.598 1.00 0.00 H new ATOM 0 HA SER A 8 -10.965 3.236 -5.332 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.858 0.807 -3.751 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.905 1.663 -4.866 1.00 0.00 H new ATOM 0 HG SER A 8 -11.741 -0.071 -5.910 1.00 0.00 H new ATOM 108 N ASP A 9 -11.714 3.615 -2.144 1.00 0.00 N ATOM 109 CA ASP A 9 -12.280 4.544 -1.160 1.00 0.00 C ATOM 110 C ASP A 9 -11.451 5.837 -1.025 1.00 0.00 C ATOM 111 O ASP A 9 -11.339 6.439 0.046 1.00 0.00 O ATOM 112 CB ASP A 9 -12.366 3.805 0.180 1.00 0.00 C ATOM 113 CG ASP A 9 -13.445 4.385 1.089 1.00 0.00 C ATOM 114 OD1 ASP A 9 -14.636 4.072 0.845 1.00 0.00 O ATOM 115 OD2 ASP A 9 -13.126 4.980 2.143 1.00 0.00 O ATOM 0 H ASP A 9 -11.193 2.853 -1.711 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.269 4.860 -1.492 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.574 2.750 -0.001 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.401 3.857 0.685 1.00 0.00 H new ATOM 120 N GLY A 10 -10.919 6.319 -2.147 1.00 0.00 N ATOM 121 CA GLY A 10 -10.242 7.592 -2.302 1.00 0.00 C ATOM 122 C GLY A 10 -8.907 7.696 -1.574 1.00 0.00 C ATOM 123 O GLY A 10 -8.314 8.779 -1.589 1.00 0.00 O ATOM 0 H GLY A 10 -10.955 5.794 -3.021 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.076 7.773 -3.364 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.899 8.384 -1.942 1.00 0.00 H new ATOM 127 N GLY A 11 -8.421 6.636 -0.923 1.00 0.00 N ATOM 128 CA GLY A 11 -7.230 6.725 -0.104 1.00 0.00 C ATOM 129 C GLY A 11 -5.968 6.742 -0.961 1.00 0.00 C ATOM 130 O GLY A 11 -5.907 6.043 -1.979 1.00 0.00 O ATOM 0 H GLY A 11 -8.842 5.708 -0.953 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.271 7.628 0.504 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.194 5.879 0.583 1.00 0.00 H new ATOM 134 N ASP A 12 -4.946 7.492 -0.532 1.00 0.00 N ATOM 135 CA ASP A 12 -3.633 7.530 -1.192 1.00 0.00 C ATOM 136 C ASP A 12 -2.659 6.672 -0.383 1.00 0.00 C ATOM 137 O ASP A 12 -2.631 5.459 -0.561 1.00 0.00 O ATOM 138 CB ASP A 12 -3.079 8.959 -1.285 1.00 0.00 C ATOM 139 CG ASP A 12 -3.554 9.864 -2.412 1.00 0.00 C ATOM 140 OD1 ASP A 12 -4.442 10.707 -2.152 1.00 0.00 O ATOM 141 OD2 ASP A 12 -2.790 10.027 -3.390 1.00 0.00 O ATOM 0 H ASP A 12 -5.006 8.094 0.289 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.749 7.150 -2.207 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.304 9.461 -0.344 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.994 8.887 -1.357 1.00 0.00 H new ATOM 146 N CYS A 13 -1.894 7.272 0.538 1.00 0.00 N ATOM 147 CA CYS A 13 -0.770 6.638 1.204 1.00 0.00 C ATOM 148 C CYS A 13 -0.962 6.761 2.707 1.00 0.00 C ATOM 149 O CYS A 13 -1.174 5.752 3.378 1.00 0.00 O ATOM 150 CB CYS A 13 0.558 7.251 0.728 1.00 0.00 C ATOM 151 SG CYS A 13 0.824 7.248 -1.066 1.00 0.00 S ATOM 0 H CYS A 13 -2.050 8.233 0.841 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.727 5.579 0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.610 8.280 1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.378 6.709 1.200 1.00 0.00 H new ATOM 156 N THR A 14 -0.933 7.985 3.240 1.00 0.00 N ATOM 157 CA THR A 14 -1.127 8.244 4.660 1.00 0.00 C ATOM 158 C THR A 14 -2.495 7.713 5.092 1.00 0.00 C ATOM 159 O THR A 14 -2.601 6.917 6.025 1.00 0.00 O ATOM 160 CB THR A 14 -0.996 9.756 4.910 1.00 0.00 C ATOM 161 OG1 THR A 14 0.195 10.268 4.338 1.00 0.00 O ATOM 162 CG2 THR A 14 -1.009 10.116 6.394 1.00 0.00 C ATOM 0 H THR A 14 -0.772 8.828 2.689 1.00 0.00 H new ATOM 0 HA THR A 14 -0.370 7.731 5.254 1.00 0.00 H new ATOM 0 HB THR A 14 -1.868 10.207 4.436 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.253 11.231 4.510 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.913 11.196 6.507 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.947 9.786 6.840 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.176 9.623 6.895 1.00 0.00 H new ATOM 170 N THR A 15 -3.544 8.093 4.361 1.00 0.00 N ATOM 171 CA THR A 15 -4.931 7.823 4.711 1.00 0.00 C ATOM 172 C THR A 15 -5.352 6.396 4.322 1.00 0.00 C ATOM 173 O THR A 15 -6.512 6.160 3.995 1.00 0.00 O ATOM 174 CB THR A 15 -5.734 8.942 4.013 1.00 0.00 C ATOM 175 OG1 THR A 15 -7.080 9.045 4.441 1.00 0.00 O ATOM 176 CG2 THR A 15 -5.700 8.876 2.482 1.00 0.00 C ATOM 0 H THR A 15 -3.445 8.610 3.487 1.00 0.00 H new ATOM 0 HA THR A 15 -5.112 7.843 5.786 1.00 0.00 H new ATOM 0 HB THR A 15 -5.206 9.841 4.329 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.475 8.150 4.496 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.288 9.696 2.069 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.669 8.959 2.137 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.119 7.926 2.149 1.00 0.00 H new ATOM 184 N CYS A 16 -4.436 5.444 4.452 1.00 0.00 N ATOM 185 CA CYS A 16 -4.591 4.007 4.327 1.00 0.00 C ATOM 186 C CYS A 16 -3.552 3.414 5.262 1.00 0.00 C ATOM 187 O CYS A 16 -3.966 2.704 6.168 1.00 0.00 O ATOM 188 CB CYS A 16 -4.515 3.590 2.852 1.00 0.00 C ATOM 189 SG CYS A 16 -6.104 3.920 2.044 1.00 0.00 S ATOM 0 H CYS A 16 -3.470 5.689 4.670 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.567 3.626 4.628 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.719 4.139 2.349 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.270 2.531 2.775 1.00 0.00 H new ATOM 194 N PHE A 17 -2.267 3.791 5.168 1.00 0.00 N ATOM 195 CA PHE A 17 -1.208 3.310 6.061 1.00 0.00 C ATOM 196 C PHE A 17 -1.572 3.411 7.544 1.00 0.00 C ATOM 197 O PHE A 17 -1.301 2.468 8.294 1.00 0.00 O ATOM 198 CB PHE A 17 0.113 4.057 5.812 1.00 0.00 C ATOM 199 CG PHE A 17 1.267 3.490 6.623 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.656 2.169 6.385 1.00 0.00 C ATOM 201 CD2 PHE A 17 1.934 4.223 7.622 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.718 1.578 7.090 1.00 0.00 C ATOM 203 CE2 PHE A 17 2.990 3.633 8.340 1.00 0.00 C ATOM 204 CZ PHE A 17 3.394 2.319 8.065 1.00 0.00 C ATOM 0 H PHE A 17 -1.933 4.446 4.461 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.087 2.253 5.823 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.360 4.007 4.752 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.017 5.110 6.060 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.128 1.589 5.642 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.635 5.238 7.837 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.010 0.560 6.881 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.494 4.198 9.110 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.222 1.881 8.603 1.00 0.00 H new ATOM 214 N ASN A 18 -2.199 4.524 7.959 1.00 0.00 N ATOM 215 CA ASN A 18 -2.776 4.697 9.298 1.00 0.00 C ATOM 216 C ASN A 18 -1.736 4.470 10.399 1.00 0.00 C ATOM 217 O ASN A 18 -2.028 3.952 11.479 1.00 0.00 O ATOM 218 CB ASN A 18 -3.960 3.738 9.443 1.00 0.00 C ATOM 219 CG ASN A 18 -4.994 4.183 10.466 1.00 0.00 C ATOM 220 OD1 ASN A 18 -5.992 4.805 10.122 1.00 0.00 O ATOM 221 ND2 ASN A 18 -4.806 3.882 11.736 1.00 0.00 N ATOM 0 H ASN A 18 -2.320 5.342 7.361 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.120 5.725 9.411 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.446 3.628 8.474 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.585 2.754 9.725 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.492 4.167 12.435 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.974 3.364 12.020 1.00 0.00 H new ATOM 228 N ASN A 19 -0.493 4.840 10.117 1.00 0.00 N ATOM 229 CA ASN A 19 0.686 4.474 10.879 1.00 0.00 C ATOM 230 C ASN A 19 0.793 2.996 11.267 1.00 0.00 C ATOM 231 O ASN A 19 0.766 2.637 12.447 1.00 0.00 O ATOM 232 CB ASN A 19 1.016 5.447 12.014 1.00 0.00 C ATOM 233 CG ASN A 19 2.471 5.295 12.455 1.00 0.00 C ATOM 234 OD1 ASN A 19 3.302 4.736 11.753 1.00 0.00 O ATOM 235 ND2 ASN A 19 2.820 5.778 13.635 1.00 0.00 N ATOM 0 H ASN A 19 -0.274 5.430 9.314 1.00 0.00 H new ATOM 0 HA ASN A 19 1.495 4.592 10.159 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.836 6.471 11.685 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.354 5.263 12.860 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.782 5.684 13.960 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.127 6.244 14.220 1.00 0.00 H new ATOM 242 N GLY A 20 0.871 2.134 10.252 1.00 0.00 N ATOM 243 CA GLY A 20 1.427 0.792 10.375 1.00 0.00 C ATOM 244 C GLY A 20 0.407 -0.283 10.739 1.00 0.00 C ATOM 245 O GLY A 20 0.775 -1.453 10.861 1.00 0.00 O ATOM 0 H GLY A 20 0.545 2.354 9.311 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.901 0.521 9.432 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.210 0.804 11.134 1.00 0.00 H new ATOM 249 N THR A 21 -0.874 0.077 10.812 1.00 0.00 N ATOM 250 CA THR A 21 -1.983 -0.829 11.109 1.00 0.00 C ATOM 251 C THR A 21 -2.965 -0.948 9.926 1.00 0.00 C ATOM 252 O THR A 21 -3.904 -1.737 9.973 1.00 0.00 O ATOM 253 CB THR A 21 -2.583 -0.424 12.462 1.00 0.00 C ATOM 254 OG1 THR A 21 -3.239 -1.490 13.106 1.00 0.00 O ATOM 255 CG2 THR A 21 -3.546 0.728 12.286 1.00 0.00 C ATOM 0 H THR A 21 -1.178 1.039 10.661 1.00 0.00 H new ATOM 0 HA THR A 21 -1.639 -1.857 11.222 1.00 0.00 H new ATOM 0 HB THR A 21 -1.749 -0.120 13.095 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.602 -1.181 13.963 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.964 1.004 13.254 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.018 1.582 11.862 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.352 0.430 11.615 1.00 0.00 H new ATOM 263 N GLY A 22 -2.749 -0.174 8.859 1.00 0.00 N ATOM 264 CA GLY A 22 -3.618 -0.093 7.697 1.00 0.00 C ATOM 265 C GLY A 22 -3.582 -1.316 6.779 1.00 0.00 C ATOM 266 O GLY A 22 -2.914 -2.304 7.094 1.00 0.00 O ATOM 0 H GLY A 22 -1.933 0.433 8.785 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.642 0.057 8.037 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.343 0.787 7.116 1.00 0.00 H new ATOM 270 N PRO A 23 -4.275 -1.254 5.626 1.00 0.00 N ATOM 271 CA PRO A 23 -4.319 -2.349 4.670 1.00 0.00 C ATOM 272 C PRO A 23 -2.974 -2.469 3.945 1.00 0.00 C ATOM 273 O PRO A 23 -2.241 -3.437 4.146 1.00 0.00 O ATOM 274 CB PRO A 23 -5.496 -2.025 3.747 1.00 0.00 C ATOM 275 CG PRO A 23 -5.644 -0.508 3.805 1.00 0.00 C ATOM 276 CD PRO A 23 -5.051 -0.113 5.149 1.00 0.00 C ATOM 0 HA PRO A 23 -4.472 -3.325 5.131 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.303 -2.363 2.729 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.407 -2.523 4.081 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.115 -0.027 2.982 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.690 -0.209 3.730 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.418 0.768 5.047 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.839 0.141 5.858 1.00 0.00 H new ATOM 284 N CYS A 24 -2.596 -1.460 3.150 1.00 0.00 N ATOM 285 CA CYS A 24 -1.221 -1.298 2.702 1.00 0.00 C ATOM 286 C CYS A 24 -0.411 -0.789 3.891 1.00 0.00 C ATOM 287 O CYS A 24 -0.132 0.403 3.992 1.00 0.00 O ATOM 288 CB CYS A 24 -1.111 -0.359 1.486 1.00 0.00 C ATOM 289 SG CYS A 24 -0.884 -1.206 -0.094 1.00 0.00 S ATOM 0 H CYS A 24 -3.234 -0.742 2.806 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.827 -2.255 2.360 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.013 0.251 1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.274 0.322 1.643 1.00 0.00 H new ATOM 294 N ALA A 25 -0.063 -1.684 4.816 1.00 0.00 N ATOM 295 CA ALA A 25 0.854 -1.402 5.910 1.00 0.00 C ATOM 296 C ALA A 25 2.045 -2.343 5.878 1.00 0.00 C ATOM 297 O ALA A 25 3.182 -1.875 5.834 1.00 0.00 O ATOM 298 CB ALA A 25 0.124 -1.406 7.247 1.00 0.00 C ATOM 0 H ALA A 25 -0.419 -2.640 4.822 1.00 0.00 H new ATOM 0 HA ALA A 25 1.254 -0.396 5.781 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.831 -1.193 8.048 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.655 -0.644 7.238 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.327 -2.384 7.412 1.00 0.00 H new ATOM 304 N ASN A 26 1.821 -3.659 5.833 1.00 0.00 N ATOM 305 CA ASN A 26 2.939 -4.580 5.643 1.00 0.00 C ATOM 306 C ASN A 26 3.601 -4.366 4.278 1.00 0.00 C ATOM 307 O ASN A 26 4.805 -4.575 4.166 1.00 0.00 O ATOM 308 CB ASN A 26 2.517 -6.043 5.796 1.00 0.00 C ATOM 309 CG ASN A 26 1.765 -6.533 4.569 1.00 0.00 C ATOM 310 OD1 ASN A 26 0.625 -6.139 4.358 1.00 0.00 O ATOM 311 ND2 ASN A 26 2.382 -7.338 3.721 1.00 0.00 N ATOM 0 H ASN A 26 0.905 -4.098 5.923 1.00 0.00 H new ATOM 0 HA ASN A 26 3.662 -4.359 6.428 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.399 -6.663 5.956 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.887 -6.151 6.679 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.908 -7.643 2.871 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.332 -7.654 3.917 1.00 0.00 H new ATOM 318 N CYS A 27 2.858 -3.865 3.278 1.00 0.00 N ATOM 319 CA CYS A 27 3.404 -3.480 1.980 1.00 0.00 C ATOM 320 C CYS A 27 4.418 -2.328 2.071 1.00 0.00 C ATOM 321 O CYS A 27 4.787 -1.821 1.023 1.00 0.00 O ATOM 322 CB CYS A 27 2.300 -3.061 0.981 1.00 0.00 C ATOM 323 SG CYS A 27 0.840 -4.120 0.793 1.00 0.00 S ATOM 0 H CYS A 27 1.852 -3.717 3.355 1.00 0.00 H new ATOM 0 HA CYS A 27 3.911 -4.376 1.622 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.953 -2.069 1.271 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.764 -2.962 -0.000 1.00 0.00 H new ATOM 328 N LEU A 28 4.803 -1.822 3.251 1.00 0.00 N ATOM 329 CA LEU A 28 5.600 -0.605 3.384 1.00 0.00 C ATOM 330 C LEU A 28 6.968 -0.919 3.961 1.00 0.00 C ATOM 331 O LEU A 28 7.990 -0.574 3.364 1.00 0.00 O ATOM 332 CB LEU A 28 4.895 0.421 4.284 1.00 0.00 C ATOM 333 CG LEU A 28 3.612 1.072 3.730 1.00 0.00 C ATOM 334 CD1 LEU A 28 3.866 2.554 3.488 1.00 0.00 C ATOM 335 CD2 LEU A 28 2.969 0.469 2.485 1.00 0.00 C ATOM 0 H LEU A 28 4.566 -2.253 4.144 1.00 0.00 H new ATOM 0 HA LEU A 28 5.717 -0.181 2.387 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.647 -0.068 5.226 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.606 1.215 4.514 1.00 0.00 H new ATOM 0 HG LEU A 28 2.879 0.874 4.512 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.961 3.019 3.096 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.143 3.034 4.427 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.676 2.672 2.768 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.078 1.039 2.223 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.677 0.502 1.657 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.692 -0.566 2.684 1.00 0.00 H new ATOM 347 N ALA A 29 6.986 -1.516 5.152 1.00 0.00 N ATOM 348 CA ALA A 29 8.213 -1.871 5.836 1.00 0.00 C ATOM 349 C ALA A 29 8.834 -3.056 5.103 1.00 0.00 C ATOM 350 O ALA A 29 9.785 -2.908 4.334 1.00 0.00 O ATOM 351 CB ALA A 29 7.905 -2.167 7.305 1.00 0.00 C ATOM 0 H ALA A 29 6.141 -1.765 5.666 1.00 0.00 H new ATOM 0 HA ALA A 29 8.935 -1.054 5.827 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.826 -2.435 7.823 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.470 -1.283 7.771 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.199 -2.995 7.369 1.00 0.00 H new ATOM 357 N GLY A 30 8.252 -4.238 5.286 1.00 0.00 N ATOM 358 CA GLY A 30 8.705 -5.450 4.648 1.00 0.00 C ATOM 359 C GLY A 30 8.126 -5.551 3.254 1.00 0.00 C ATOM 360 O GLY A 30 7.291 -6.427 3.030 1.00 0.00 O ATOM 0 H GLY A 30 7.442 -4.373 5.892 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.794 -5.460 4.600 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.405 -6.315 5.239 1.00 0.00 H new ATOM 364 N TYR A 31 8.567 -4.714 2.312 1.00 0.00 N ATOM 365 CA TYR A 31 7.961 -4.682 0.988 1.00 0.00 C ATOM 366 C TYR A 31 8.921 -5.031 -0.164 1.00 0.00 C ATOM 367 O TYR A 31 8.820 -4.449 -1.249 1.00 0.00 O ATOM 368 CB TYR A 31 7.406 -3.248 0.897 1.00 0.00 C ATOM 369 CG TYR A 31 8.291 -2.146 0.351 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.696 -2.189 0.409 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.654 -1.147 -0.392 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.444 -1.201 -0.264 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.381 -0.204 -1.117 1.00 0.00 C ATOM 374 CZ TYR A 31 9.792 -0.198 -1.023 1.00 0.00 C ATOM 375 OH TYR A 31 10.499 0.718 -1.748 1.00 0.00 O ATOM 0 H TYR A 31 9.335 -4.056 2.444 1.00 0.00 H new ATOM 0 HA TYR A 31 7.196 -5.450 0.873 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.507 -3.283 0.281 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.095 -2.953 1.899 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.196 -2.970 0.963 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.575 -1.105 -0.404 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.522 -1.209 -0.200 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.872 0.514 -1.743 1.00 0.00 H new ATOM 0 HH TYR A 31 10.131 1.613 -1.592 1.00 0.00 H new ATOM 385 N PRO A 32 9.678 -6.137 -0.092 1.00 0.00 N ATOM 386 CA PRO A 32 10.629 -6.452 -1.144 1.00 0.00 C ATOM 387 C PRO A 32 9.873 -7.040 -2.340 1.00 0.00 C ATOM 388 O PRO A 32 10.220 -6.783 -3.490 1.00 0.00 O ATOM 389 CB PRO A 32 11.610 -7.449 -0.524 1.00 0.00 C ATOM 390 CG PRO A 32 10.789 -8.145 0.564 1.00 0.00 C ATOM 391 CD PRO A 32 9.790 -7.080 1.002 1.00 0.00 C ATOM 0 HA PRO A 32 11.169 -5.581 -1.515 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.978 -8.160 -1.264 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.481 -6.945 -0.106 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.285 -9.032 0.179 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.417 -8.470 1.393 1.00 0.00 H new ATOM 0 HD2 PRO A 32 8.822 -7.527 1.228 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.130 -6.581 1.910 1.00 0.00 H new ATOM 399 N ALA A 33 8.805 -7.785 -2.047 1.00 0.00 N ATOM 400 CA ALA A 33 7.915 -8.438 -2.991 1.00 0.00 C ATOM 401 C ALA A 33 6.696 -7.570 -3.323 1.00 0.00 C ATOM 402 O ALA A 33 5.776 -8.040 -3.994 1.00 0.00 O ATOM 403 CB ALA A 33 7.465 -9.763 -2.375 1.00 0.00 C ATOM 0 H ALA A 33 8.527 -7.955 -1.081 1.00 0.00 H new ATOM 0 HA ALA A 33 8.449 -8.605 -3.927 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.794 -10.275 -3.064 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.336 -10.390 -2.183 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.944 -9.570 -1.437 1.00 0.00 H new ATOM 409 N GLY A 34 6.591 -6.355 -2.774 1.00 0.00 N ATOM 410 CA GLY A 34 5.351 -5.591 -2.848 1.00 0.00 C ATOM 411 C GLY A 34 5.052 -5.073 -4.251 1.00 0.00 C ATOM 412 O GLY A 34 3.890 -4.851 -4.563 1.00 0.00 O ATOM 0 H GLY A 34 7.348 -5.886 -2.277 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.524 -6.218 -2.514 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.409 -4.747 -2.160 1.00 0.00 H new ATOM 416 N CYS A 35 6.076 -4.884 -5.084 1.00 0.00 N ATOM 417 CA CYS A 35 5.959 -4.423 -6.465 1.00 0.00 C ATOM 418 C CYS A 35 5.572 -5.577 -7.401 1.00 0.00 C ATOM 419 O CYS A 35 4.729 -5.413 -8.283 1.00 0.00 O ATOM 420 CB CYS A 35 7.309 -3.813 -6.861 1.00 0.00 C ATOM 421 SG CYS A 35 7.928 -2.623 -5.638 1.00 0.00 S ATOM 0 H CYS A 35 7.042 -5.054 -4.805 1.00 0.00 H new ATOM 0 HA CYS A 35 5.169 -3.677 -6.552 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.040 -4.611 -6.987 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.209 -3.317 -7.826 1.00 0.00 H new ATOM 426 N SER A 36 6.143 -6.765 -7.176 1.00 0.00 N ATOM 427 CA SER A 36 5.834 -7.997 -7.899 1.00 0.00 C ATOM 428 C SER A 36 4.487 -8.602 -7.486 1.00 0.00 C ATOM 429 O SER A 36 4.032 -9.604 -8.041 1.00 0.00 O ATOM 430 CB SER A 36 6.984 -8.954 -7.622 1.00 0.00 C ATOM 431 OG SER A 36 7.062 -9.314 -6.255 1.00 0.00 O ATOM 0 H SER A 36 6.857 -6.897 -6.460 1.00 0.00 H new ATOM 0 HA SER A 36 5.734 -7.794 -8.965 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.860 -9.853 -8.226 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.922 -8.491 -7.928 1.00 0.00 H new ATOM 0 HG SER A 36 6.482 -8.725 -5.728 1.00 0.00 H new ATOM 437 N ASN A 37 3.854 -7.966 -6.503 1.00 0.00 N ATOM 438 CA ASN A 37 2.523 -8.275 -5.995 1.00 0.00 C ATOM 439 C ASN A 37 1.479 -7.729 -6.976 1.00 0.00 C ATOM 440 O ASN A 37 1.848 -7.242 -8.049 1.00 0.00 O ATOM 441 CB ASN A 37 2.328 -7.612 -4.606 1.00 0.00 C ATOM 442 CG ASN A 37 1.345 -8.382 -3.745 1.00 0.00 C ATOM 443 OD1 ASN A 37 1.174 -9.583 -3.917 1.00 0.00 O ATOM 444 ND2 ASN A 37 0.685 -7.739 -2.798 1.00 0.00 N ATOM 0 H ASN A 37 4.281 -7.179 -6.014 1.00 0.00 H new ATOM 0 HA ASN A 37 2.408 -9.354 -5.894 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.289 -7.551 -4.095 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.972 -6.590 -4.738 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.027 -8.243 -2.203 1.00 0.00 H new ATOM 0 HD22 ASN A 37 0.834 -6.739 -2.662 1.00 0.00 H new ATOM 451 N SER A 38 0.190 -7.722 -6.626 1.00 0.00 N ATOM 452 CA SER A 38 -0.756 -6.789 -7.236 1.00 0.00 C ATOM 453 C SER A 38 -1.439 -5.897 -6.199 1.00 0.00 C ATOM 454 O SER A 38 -1.454 -4.692 -6.415 1.00 0.00 O ATOM 455 CB SER A 38 -1.759 -7.519 -8.116 1.00 0.00 C ATOM 456 OG SER A 38 -1.254 -7.619 -9.430 1.00 0.00 O ATOM 0 H SER A 38 -0.218 -8.346 -5.930 1.00 0.00 H new ATOM 0 HA SER A 38 -0.183 -6.122 -7.881 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.954 -8.513 -7.714 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.709 -6.985 -8.121 1.00 0.00 H new ATOM 0 HG SER A 38 -1.901 -8.091 -9.994 1.00 0.00 H new ATOM 462 N ASP A 39 -1.966 -6.430 -5.089 1.00 0.00 N ATOM 463 CA ASP A 39 -2.818 -5.665 -4.156 1.00 0.00 C ATOM 464 C ASP A 39 -2.063 -4.474 -3.557 1.00 0.00 C ATOM 465 O ASP A 39 -2.599 -3.376 -3.452 1.00 0.00 O ATOM 466 CB ASP A 39 -3.344 -6.600 -3.051 1.00 0.00 C ATOM 467 CG ASP A 39 -4.375 -5.991 -2.083 1.00 0.00 C ATOM 468 OD1 ASP A 39 -5.056 -4.989 -2.386 1.00 0.00 O ATOM 469 OD2 ASP A 39 -4.609 -6.618 -1.021 1.00 0.00 O ATOM 0 H ASP A 39 -1.817 -7.400 -4.809 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.665 -5.261 -4.711 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.792 -7.473 -3.525 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.494 -6.955 -2.468 1.00 0.00 H new ATOM 474 N CYS A 40 -0.775 -4.664 -3.263 1.00 0.00 N ATOM 475 CA CYS A 40 0.113 -3.620 -2.761 1.00 0.00 C ATOM 476 C CYS A 40 0.527 -2.673 -3.883 1.00 0.00 C ATOM 477 O CYS A 40 0.828 -1.512 -3.652 1.00 0.00 O ATOM 478 CB CYS A 40 1.409 -4.256 -2.224 1.00 0.00 C ATOM 479 SG CYS A 40 1.336 -5.334 -0.762 1.00 0.00 S ATOM 0 H CYS A 40 -0.313 -5.567 -3.370 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.425 -3.079 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.850 -4.835 -3.036 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.102 -3.445 -1.998 1.00 0.00 H new ATOM 484 N THR A 41 0.638 -3.194 -5.090 1.00 0.00 N ATOM 485 CA THR A 41 1.523 -2.684 -6.108 1.00 0.00 C ATOM 486 C THR A 41 1.131 -1.304 -6.581 1.00 0.00 C ATOM 487 O THR A 41 2.026 -0.479 -6.730 1.00 0.00 O ATOM 488 CB THR A 41 1.456 -3.695 -7.233 1.00 0.00 C ATOM 489 OG1 THR A 41 1.870 -4.925 -6.705 1.00 0.00 O ATOM 490 CG2 THR A 41 2.234 -3.386 -8.488 1.00 0.00 C ATOM 0 H THR A 41 0.099 -4.005 -5.393 1.00 0.00 H new ATOM 0 HA THR A 41 2.535 -2.565 -5.722 1.00 0.00 H new ATOM 0 HB THR A 41 0.423 -3.689 -7.581 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.074 -5.543 -7.437 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.097 -4.192 -9.209 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.875 -2.451 -8.917 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.293 -3.292 -8.246 1.00 0.00 H new ATOM 498 N ALA A 42 -0.156 -1.053 -6.839 1.00 0.00 N ATOM 499 CA ALA A 42 -0.535 0.234 -7.420 1.00 0.00 C ATOM 500 C ALA A 42 -0.261 1.343 -6.409 1.00 0.00 C ATOM 501 O ALA A 42 0.373 2.340 -6.741 1.00 0.00 O ATOM 502 CB ALA A 42 -1.991 0.237 -7.883 1.00 0.00 C ATOM 0 H ALA A 42 -0.926 -1.698 -6.662 1.00 0.00 H new ATOM 0 HA ALA A 42 0.069 0.412 -8.310 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.235 1.210 -8.309 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.134 -0.536 -8.638 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.644 0.039 -7.033 1.00 0.00 H new ATOM 508 N PHE A 43 -0.643 1.094 -5.152 1.00 0.00 N ATOM 509 CA PHE A 43 -0.294 1.933 -4.020 1.00 0.00 C ATOM 510 C PHE A 43 1.208 2.201 -4.047 1.00 0.00 C ATOM 511 O PHE A 43 1.603 3.359 -4.057 1.00 0.00 O ATOM 512 CB PHE A 43 -0.772 1.263 -2.720 1.00 0.00 C ATOM 513 CG PHE A 43 -0.361 1.921 -1.416 1.00 0.00 C ATOM 514 CD1 PHE A 43 0.971 1.806 -1.004 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.286 2.540 -0.558 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.420 2.381 0.186 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.862 3.043 0.687 1.00 0.00 C ATOM 518 CZ PHE A 43 0.497 2.982 1.048 1.00 0.00 C ATOM 0 H PHE A 43 -1.213 0.288 -4.897 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.794 2.900 -4.075 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.860 1.212 -2.745 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.405 0.237 -2.713 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.668 1.259 -1.621 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.321 2.630 -0.853 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.470 2.362 0.439 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.581 3.476 1.366 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.826 3.398 1.989 1.00 0.00 H new ATOM 528 N LEU A 44 2.069 1.173 -4.056 1.00 0.00 N ATOM 529 CA LEU A 44 3.501 1.416 -3.988 1.00 0.00 C ATOM 530 C LEU A 44 4.027 2.164 -5.215 1.00 0.00 C ATOM 531 O LEU A 44 4.924 2.994 -5.069 1.00 0.00 O ATOM 532 CB LEU A 44 4.282 0.115 -3.765 1.00 0.00 C ATOM 533 CG LEU A 44 3.872 -0.686 -2.515 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.689 -1.978 -2.472 1.00 0.00 C ATOM 535 CD2 LEU A 44 3.982 0.078 -1.195 1.00 0.00 C ATOM 0 H LEU A 44 1.799 0.191 -4.109 1.00 0.00 H new ATOM 0 HA LEU A 44 3.663 2.062 -3.125 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.157 -0.520 -4.642 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.343 0.354 -3.693 1.00 0.00 H new ATOM 0 HG LEU A 44 2.808 -0.899 -2.612 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.409 -2.556 -1.591 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.490 -2.564 -3.369 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.751 -1.736 -2.425 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.672 -0.568 -0.374 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.015 0.391 -1.041 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.338 0.957 -1.228 1.00 0.00 H new ATOM 547 N SER A 45 3.479 1.895 -6.399 1.00 0.00 N ATOM 548 CA SER A 45 3.755 2.593 -7.653 1.00 0.00 C ATOM 549 C SER A 45 3.602 4.106 -7.458 1.00 0.00 C ATOM 550 O SER A 45 4.488 4.874 -7.847 1.00 0.00 O ATOM 551 CB SER A 45 2.868 2.009 -8.765 1.00 0.00 C ATOM 552 OG SER A 45 3.456 2.123 -10.046 1.00 0.00 O ATOM 0 H SER A 45 2.796 1.146 -6.515 1.00 0.00 H new ATOM 0 HA SER A 45 4.788 2.439 -7.966 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.670 0.958 -8.552 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.906 2.521 -8.764 1.00 0.00 H new ATOM 0 HG SER A 45 2.855 1.737 -10.717 1.00 0.00 H new ATOM 558 N GLN A 46 2.546 4.546 -6.769 1.00 0.00 N ATOM 559 CA GLN A 46 2.455 5.905 -6.260 1.00 0.00 C ATOM 560 C GLN A 46 3.490 6.080 -5.128 1.00 0.00 C ATOM 561 O GLN A 46 4.584 6.596 -5.376 1.00 0.00 O ATOM 562 CB GLN A 46 1.003 6.248 -5.860 1.00 0.00 C ATOM 563 CG GLN A 46 0.070 6.515 -7.063 1.00 0.00 C ATOM 564 CD GLN A 46 -0.468 5.261 -7.761 1.00 0.00 C ATOM 565 OE1 GLN A 46 0.234 4.724 -8.745 1.00 0.00 O flip ATOM 566 NE2 GLN A 46 -1.553 4.785 -7.456 1.00 0.00 N flip ATOM 0 H GLN A 46 1.735 3.967 -6.552 1.00 0.00 H new ATOM 0 HA GLN A 46 2.705 6.629 -7.036 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.595 5.427 -5.271 1.00 0.00 H new ATOM 0 HB3 GLN A 46 1.012 7.128 -5.217 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -0.775 7.112 -6.721 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.610 7.116 -7.795 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -2.096 5.198 -6.697 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -1.915 3.975 -7.960 1.00 0.00 H new ATOM 575 N CYS A 47 3.186 5.595 -3.918 1.00 0.00 N ATOM 576 CA CYS A 47 3.770 5.982 -2.633 1.00 0.00 C ATOM 577 C CYS A 47 5.285 5.781 -2.490 1.00 0.00 C ATOM 578 O CYS A 47 5.872 6.371 -1.578 1.00 0.00 O ATOM 579 CB CYS A 47 3.056 5.222 -1.499 1.00 0.00 C ATOM 580 SG CYS A 47 1.241 5.314 -1.529 1.00 0.00 S ATOM 0 H CYS A 47 2.476 4.872 -3.806 1.00 0.00 H new ATOM 0 HA CYS A 47 3.619 7.060 -2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.352 4.174 -1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.408 5.612 -0.544 1.00 0.00 H new ATOM 585 N TYR A 48 5.913 4.963 -3.336 1.00 0.00 N ATOM 586 CA TYR A 48 7.347 4.667 -3.339 1.00 0.00 C ATOM 587 C TYR A 48 7.987 4.801 -4.718 1.00 0.00 C ATOM 588 O TYR A 48 9.215 4.880 -4.796 1.00 0.00 O ATOM 589 CB TYR A 48 7.582 3.231 -2.884 1.00 0.00 C ATOM 590 CG TYR A 48 7.466 3.007 -1.401 1.00 0.00 C ATOM 591 CD1 TYR A 48 8.597 3.159 -0.587 1.00 0.00 C ATOM 592 CD2 TYR A 48 6.278 2.495 -0.869 1.00 0.00 C ATOM 593 CE1 TYR A 48 8.547 2.830 0.774 1.00 0.00 C ATOM 594 CE2 TYR A 48 6.242 2.070 0.469 1.00 0.00 C ATOM 595 CZ TYR A 48 7.365 2.278 1.303 1.00 0.00 C ATOM 596 OH TYR A 48 7.324 1.931 2.611 1.00 0.00 O ATOM 0 H TYR A 48 5.412 4.465 -4.072 1.00 0.00 H new ATOM 0 HA TYR A 48 7.800 5.395 -2.666 1.00 0.00 H new ATOM 0 HB2 TYR A 48 6.867 2.583 -3.391 1.00 0.00 H new ATOM 0 HB3 TYR A 48 8.576 2.922 -3.206 1.00 0.00 H new ATOM 0 HD1 TYR A 48 9.516 3.533 -1.013 1.00 0.00 H new ATOM 0 HD2 TYR A 48 5.393 2.427 -1.484 1.00 0.00 H new ATOM 0 HE1 TYR A 48 9.404 2.998 1.409 1.00 0.00 H new ATOM 0 HE2 TYR A 48 5.359 1.586 0.860 1.00 0.00 H new ATOM 0 HH TYR A 48 7.825 1.099 2.745 1.00 0.00 H new ATOM 606 N GLY A 49 7.186 4.766 -5.788 1.00 0.00 N ATOM 607 CA GLY A 49 7.657 4.614 -7.157 1.00 0.00 C ATOM 608 C GLY A 49 7.372 3.227 -7.723 1.00 0.00 C ATOM 609 O GLY A 49 7.357 3.058 -8.941 1.00 0.00 O ATOM 0 H GLY A 49 6.171 4.845 -5.719 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.180 5.365 -7.787 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.730 4.803 -7.192 1.00 0.00 H new ATOM 613 N GLY A 50 7.085 2.248 -6.861 1.00 0.00 N ATOM 614 CA GLY A 50 6.853 0.869 -7.256 1.00 0.00 C ATOM 615 C GLY A 50 8.175 0.241 -7.642 1.00 0.00 C ATOM 616 O GLY A 50 8.333 -0.187 -8.787 1.00 0.00 O ATOM 0 H GLY A 50 7.008 2.400 -5.855 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.397 0.314 -6.436 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.157 0.829 -8.094 1.00 0.00 H new ATOM 620 N CYS A 51 9.080 0.158 -6.664 1.00 0.00 N ATOM 621 CA CYS A 51 10.462 -0.254 -6.843 1.00 0.00 C ATOM 622 C CYS A 51 11.099 0.559 -7.973 1.00 0.00 C ATOM 623 O CYS A 51 11.799 -0.045 -8.817 1.00 0.00 O ATOM 624 CB CYS A 51 10.532 -1.780 -7.049 1.00 0.00 C ATOM 625 SG CYS A 51 9.954 -2.829 -5.690 1.00 0.00 S ATOM 626 OXT CYS A 51 10.919 1.793 -8.000 1.00 0.00 O ATOM 0 H CYS A 51 8.857 0.385 -5.695 1.00 0.00 H new ATOM 0 HA CYS A 51 11.047 -0.044 -5.948 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.950 -2.028 -7.937 1.00 0.00 H new ATOM 0 HB3 CYS A 51 11.568 -2.044 -7.262 1.00 0.00 H new TER 631 CYS A 51