USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=8 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 Set 1.1: A 10 TYR OH : rot 79:sc= 1.14 USER MOD Set 1.2: A 13 GLN : amide:sc= -2.8! C(o=-1.7!,f=-1.5!) USER MOD Single : A 1 GLU N :NH3+ 167:sc=-0.00832 (180deg=-0.181) USER MOD Single : A 4 THR OG1 : rot -51:sc= 0.503 USER MOD Single : A 6 ASN :FLIP amide:sc= 0.0322 F(o=-0.78,f=0.032) USER MOD Single : A 11 ASN : amide:sc= -6.47! C(o=-6.5!,f=-6.4!) USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= -0.887 (180deg=-2.14!) USER MOD Single : A 31 HIS : no HE2:sc= -5.43 K(o=-5.4,f=-8.9!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN :FLIP amide:sc= -5.75! C(o=-8.6!,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 49.029 13.048 -6.144 1.00 0.00 N ATOM 2 CA GLU A 1 49.093 11.637 -6.606 1.00 0.00 C ATOM 3 C GLU A 1 48.982 10.667 -5.434 1.00 0.00 C ATOM 4 O GLU A 1 49.563 9.581 -5.457 1.00 0.00 O ATOM 5 CB GLU A 1 50.417 11.427 -7.348 1.00 0.00 C ATOM 6 CG GLU A 1 50.243 10.888 -8.758 1.00 0.00 C ATOM 7 CD GLU A 1 51.522 10.955 -9.569 1.00 0.00 C ATOM 8 OE1 GLU A 1 52.016 12.078 -9.807 1.00 0.00 O ATOM 9 OE2 GLU A 1 52.030 9.885 -9.967 1.00 0.00 O ATOM 0 H1 GLU A 1 49.324 13.680 -6.916 1.00 0.00 H new ATOM 0 H2 GLU A 1 48.054 13.277 -5.862 1.00 0.00 H new ATOM 0 H3 GLU A 1 49.664 13.176 -5.330 1.00 0.00 H new ATOM 0 HA GLU A 1 48.254 11.439 -7.273 1.00 0.00 H new ATOM 0 HB2 GLU A 1 50.953 12.375 -7.394 1.00 0.00 H new ATOM 0 HB3 GLU A 1 51.038 10.737 -6.778 1.00 0.00 H new ATOM 0 HG2 GLU A 1 49.902 9.854 -8.708 1.00 0.00 H new ATOM 0 HG3 GLU A 1 49.464 11.456 -9.267 1.00 0.00 H new ATOM 18 N CYS A 2 48.232 11.065 -4.413 1.00 0.00 N ATOM 19 CA CYS A 2 48.041 10.232 -3.230 1.00 0.00 C ATOM 20 C CYS A 2 46.656 9.586 -3.256 1.00 0.00 C ATOM 21 O CYS A 2 45.642 10.275 -3.368 1.00 0.00 O ATOM 22 CB CYS A 2 48.223 11.061 -1.949 1.00 0.00 C ATOM 23 SG CYS A 2 49.035 12.679 -2.196 1.00 0.00 S ATOM 0 H CYS A 2 47.745 11.961 -4.380 1.00 0.00 H new ATOM 0 HA CYS A 2 48.794 9.444 -3.237 1.00 0.00 H new ATOM 0 HB2 CYS A 2 47.245 11.226 -1.497 1.00 0.00 H new ATOM 0 HB3 CYS A 2 48.809 10.480 -1.237 1.00 0.00 H new ATOM 28 N ASP A 3 46.623 8.257 -3.175 1.00 0.00 N ATOM 29 CA ASP A 3 45.365 7.516 -3.215 1.00 0.00 C ATOM 30 C ASP A 3 45.610 6.020 -2.986 1.00 0.00 C ATOM 31 O ASP A 3 46.217 5.633 -1.988 1.00 0.00 O ATOM 32 CB ASP A 3 44.677 7.772 -4.560 1.00 0.00 C ATOM 33 CG ASP A 3 43.191 7.475 -4.523 1.00 0.00 C ATOM 34 OD1 ASP A 3 42.429 8.321 -4.009 1.00 0.00 O ATOM 35 OD2 ASP A 3 42.788 6.397 -5.009 1.00 0.00 O ATOM 0 H ASP A 3 47.453 7.672 -3.081 1.00 0.00 H new ATOM 0 HA ASP A 3 44.711 7.860 -2.414 1.00 0.00 H new ATOM 0 HB2 ASP A 3 44.828 8.812 -4.849 1.00 0.00 H new ATOM 0 HB3 ASP A 3 45.147 7.157 -5.327 1.00 0.00 H new ATOM 40 N THR A 4 45.149 5.189 -3.913 1.00 0.00 N ATOM 41 CA THR A 4 45.338 3.747 -3.822 1.00 0.00 C ATOM 42 C THR A 4 46.701 3.385 -4.398 1.00 0.00 C ATOM 43 O THR A 4 46.849 3.190 -5.604 1.00 0.00 O ATOM 44 CB THR A 4 44.227 3.007 -4.574 1.00 0.00 C ATOM 45 OG1 THR A 4 43.417 3.916 -5.297 1.00 0.00 O ATOM 46 CG2 THR A 4 43.319 2.210 -3.664 1.00 0.00 C ATOM 0 H THR A 4 44.638 5.492 -4.742 1.00 0.00 H new ATOM 0 HA THR A 4 45.293 3.445 -2.776 1.00 0.00 H new ATOM 0 HB THR A 4 44.742 2.318 -5.244 1.00 0.00 H new ATOM 0 HG1 THR A 4 43.117 4.633 -4.700 1.00 0.00 H new ATOM 0 HG21 THR A 4 42.555 1.711 -4.259 1.00 0.00 H new ATOM 0 HG22 THR A 4 43.905 1.464 -3.127 1.00 0.00 H new ATOM 0 HG23 THR A 4 42.842 2.880 -2.949 1.00 0.00 H new ATOM 54 N ILE A 5 47.692 3.312 -3.524 1.00 0.00 N ATOM 55 CA ILE A 5 49.054 2.992 -3.918 1.00 0.00 C ATOM 56 C ILE A 5 49.794 2.421 -2.729 1.00 0.00 C ATOM 57 O ILE A 5 50.526 3.115 -2.026 1.00 0.00 O ATOM 58 CB ILE A 5 49.806 4.221 -4.470 1.00 0.00 C ATOM 59 CG1 ILE A 5 50.031 5.298 -3.397 1.00 0.00 C ATOM 60 CG2 ILE A 5 49.049 4.807 -5.651 1.00 0.00 C ATOM 61 CD1 ILE A 5 48.935 5.399 -2.361 1.00 0.00 C ATOM 0 H ILE A 5 47.575 3.473 -2.524 1.00 0.00 H new ATOM 0 HA ILE A 5 49.008 2.257 -4.722 1.00 0.00 H new ATOM 0 HB ILE A 5 50.789 3.882 -4.797 1.00 0.00 H new ATOM 0 HG12 ILE A 5 50.974 5.094 -2.889 1.00 0.00 H new ATOM 0 HG13 ILE A 5 50.137 6.265 -3.889 1.00 0.00 H new ATOM 0 HG21 ILE A 5 49.587 5.674 -6.034 1.00 0.00 H new ATOM 0 HG22 ILE A 5 48.964 4.057 -6.437 1.00 0.00 H new ATOM 0 HG23 ILE A 5 48.053 5.111 -5.330 1.00 0.00 H new ATOM 0 HD11 ILE A 5 49.181 6.185 -1.647 1.00 0.00 H new ATOM 0 HD12 ILE A 5 47.991 5.637 -2.852 1.00 0.00 H new ATOM 0 HD13 ILE A 5 48.841 4.448 -1.836 1.00 0.00 H new ATOM 73 N ASN A 6 49.559 1.158 -2.491 1.00 0.00 N ATOM 74 CA ASN A 6 50.151 0.480 -1.366 1.00 0.00 C ATOM 75 C ASN A 6 51.555 -0.019 -1.692 1.00 0.00 C ATOM 76 O ASN A 6 51.821 -0.514 -2.788 1.00 0.00 O ATOM 77 CB ASN A 6 49.222 -0.644 -0.942 1.00 0.00 C ATOM 78 CG ASN A 6 49.157 -1.758 -1.964 1.00 0.00 C ATOM 79 OD1 ASN A 6 48.305 -1.580 -2.968 1.00 0.00 O flip ATOM 80 ND2 ASN A 6 49.861 -2.761 -1.856 1.00 0.00 N flip ATOM 0 H ASN A 6 48.955 0.572 -3.067 1.00 0.00 H new ATOM 0 HA ASN A 6 50.270 1.174 -0.534 1.00 0.00 H new ATOM 0 HB2 ASN A 6 49.559 -1.050 0.012 1.00 0.00 H new ATOM 0 HB3 ASN A 6 48.221 -0.243 -0.782 1.00 0.00 H new ATOM 0 HD21 ASN A 6 50.501 -2.853 -1.067 1.00 0.00 H new ATOM 0 HD22 ASN A 6 49.805 -3.501 -2.556 1.00 0.00 H new ATOM 87 N CYS A 7 52.454 0.161 -0.731 1.00 0.00 N ATOM 88 CA CYS A 7 53.858 -0.216 -0.884 1.00 0.00 C ATOM 89 C CYS A 7 54.023 -1.664 -1.325 1.00 0.00 C ATOM 90 O CYS A 7 53.146 -2.501 -1.113 1.00 0.00 O ATOM 91 CB CYS A 7 54.630 -0.002 0.426 1.00 0.00 C ATOM 92 SG CYS A 7 54.099 1.435 1.418 1.00 0.00 S ATOM 0 H CYS A 7 52.232 0.572 0.176 1.00 0.00 H new ATOM 0 HA CYS A 7 54.265 0.429 -1.663 1.00 0.00 H new ATOM 0 HB2 CYS A 7 54.533 -0.900 1.036 1.00 0.00 H new ATOM 0 HB3 CYS A 7 55.688 0.111 0.191 1.00 0.00 H new ATOM 97 N GLU A 8 55.180 -1.948 -1.915 1.00 0.00 N ATOM 98 CA GLU A 8 55.510 -3.292 -2.365 1.00 0.00 C ATOM 99 C GLU A 8 56.074 -4.085 -1.205 1.00 0.00 C ATOM 100 O GLU A 8 56.989 -3.624 -0.530 1.00 0.00 O ATOM 101 CB GLU A 8 56.552 -3.242 -3.478 1.00 0.00 C ATOM 102 CG GLU A 8 56.092 -2.487 -4.715 1.00 0.00 C ATOM 103 CD GLU A 8 55.604 -3.412 -5.813 1.00 0.00 C ATOM 104 OE1 GLU A 8 56.355 -4.339 -6.187 1.00 0.00 O ATOM 105 OE2 GLU A 8 54.472 -3.209 -6.300 1.00 0.00 O ATOM 0 H GLU A 8 55.909 -1.257 -2.093 1.00 0.00 H new ATOM 0 HA GLU A 8 54.604 -3.765 -2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 8 57.458 -2.774 -3.094 1.00 0.00 H new ATOM 0 HB3 GLU A 8 56.816 -4.261 -3.762 1.00 0.00 H new ATOM 0 HG2 GLU A 8 55.291 -1.800 -4.441 1.00 0.00 H new ATOM 0 HG3 GLU A 8 56.915 -1.881 -5.094 1.00 0.00 H new ATOM 112 N ARG A 9 55.547 -5.273 -0.972 1.00 0.00 N ATOM 113 CA ARG A 9 56.039 -6.090 0.125 1.00 0.00 C ATOM 114 C ARG A 9 57.260 -6.884 -0.297 1.00 0.00 C ATOM 115 O ARG A 9 57.291 -7.520 -1.351 1.00 0.00 O ATOM 116 CB ARG A 9 54.967 -7.023 0.668 1.00 0.00 C ATOM 117 CG ARG A 9 53.743 -6.302 1.206 1.00 0.00 C ATOM 118 CD ARG A 9 52.767 -7.270 1.855 1.00 0.00 C ATOM 119 NE ARG A 9 52.573 -8.476 1.053 1.00 0.00 N ATOM 120 CZ ARG A 9 52.120 -9.628 1.542 1.00 0.00 C ATOM 121 NH1 ARG A 9 51.805 -9.734 2.827 1.00 0.00 N ATOM 122 NH2 ARG A 9 51.979 -10.676 0.743 1.00 0.00 N ATOM 0 H ARG A 9 54.791 -5.689 -1.516 1.00 0.00 H new ATOM 0 HA ARG A 9 56.321 -5.408 0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 9 54.657 -7.705 -0.124 1.00 0.00 H new ATOM 0 HB3 ARG A 9 55.397 -7.632 1.463 1.00 0.00 H new ATOM 0 HG2 ARG A 9 54.052 -5.552 1.934 1.00 0.00 H new ATOM 0 HG3 ARG A 9 53.246 -5.772 0.394 1.00 0.00 H new ATOM 0 HD2 ARG A 9 53.135 -7.547 2.843 1.00 0.00 H new ATOM 0 HD3 ARG A 9 51.808 -6.774 2.000 1.00 0.00 H new ATOM 0 HE ARG A 9 52.798 -8.432 0.059 1.00 0.00 H new ATOM 0 HH11 ARG A 9 51.910 -8.930 3.446 1.00 0.00 H new ATOM 0 HH12 ARG A 9 51.458 -10.620 3.196 1.00 0.00 H new ATOM 0 HH21 ARG A 9 52.218 -10.599 -0.246 1.00 0.00 H new ATOM 0 HH22 ARG A 9 51.632 -11.559 1.117 1.00 0.00 H new ATOM 136 N TYR A 10 58.269 -6.800 0.542 1.00 0.00 N ATOM 137 CA TYR A 10 59.547 -7.454 0.315 1.00 0.00 C ATOM 138 C TYR A 10 59.562 -8.902 0.787 1.00 0.00 C ATOM 139 O TYR A 10 59.778 -9.822 -0.001 1.00 0.00 O ATOM 140 CB TYR A 10 60.663 -6.634 0.974 1.00 0.00 C ATOM 141 CG TYR A 10 60.590 -6.562 2.470 1.00 0.00 C ATOM 142 CD1 TYR A 10 59.461 -6.077 3.102 1.00 0.00 C ATOM 143 CD2 TYR A 10 61.669 -6.943 3.251 1.00 0.00 C ATOM 144 CE1 TYR A 10 59.398 -5.971 4.461 1.00 0.00 C ATOM 145 CE2 TYR A 10 61.615 -6.845 4.625 1.00 0.00 C ATOM 146 CZ TYR A 10 60.476 -6.355 5.230 1.00 0.00 C ATOM 147 OH TYR A 10 60.418 -6.248 6.599 1.00 0.00 O ATOM 0 H TYR A 10 58.228 -6.270 1.413 1.00 0.00 H new ATOM 0 HA TYR A 10 59.717 -7.495 -0.761 1.00 0.00 H new ATOM 0 HB2 TYR A 10 61.625 -7.062 0.691 1.00 0.00 H new ATOM 0 HB3 TYR A 10 60.635 -5.621 0.574 1.00 0.00 H new ATOM 0 HD1 TYR A 10 58.611 -5.776 2.508 1.00 0.00 H new ATOM 0 HD2 TYR A 10 62.563 -7.321 2.778 1.00 0.00 H new ATOM 0 HE1 TYR A 10 58.506 -5.587 4.933 1.00 0.00 H new ATOM 0 HE2 TYR A 10 62.460 -7.150 5.225 1.00 0.00 H new ATOM 0 HH TYR A 10 59.903 -6.997 6.964 1.00 0.00 H new ATOM 157 N ASN A 11 59.340 -9.089 2.064 1.00 0.00 N ATOM 158 CA ASN A 11 59.331 -10.426 2.655 1.00 0.00 C ATOM 159 C ASN A 11 58.510 -10.478 3.944 1.00 0.00 C ATOM 160 O ASN A 11 58.978 -10.989 4.962 1.00 0.00 O ATOM 161 CB ASN A 11 60.764 -10.884 2.932 1.00 0.00 C ATOM 162 CG ASN A 11 61.505 -9.937 3.856 1.00 0.00 C ATOM 163 OD1 ASN A 11 60.971 -9.501 4.875 1.00 0.00 O ATOM 164 ND2 ASN A 11 62.744 -9.616 3.502 1.00 0.00 N ATOM 0 H ASN A 11 59.161 -8.335 2.727 1.00 0.00 H new ATOM 0 HA ASN A 11 58.861 -11.099 1.938 1.00 0.00 H new ATOM 0 HB2 ASN A 11 60.745 -11.879 3.376 1.00 0.00 H new ATOM 0 HB3 ASN A 11 61.305 -10.965 1.989 1.00 0.00 H new ATOM 0 HD21 ASN A 11 63.293 -8.984 4.084 1.00 0.00 H new ATOM 0 HD22 ASN A 11 63.146 -10.002 2.648 1.00 0.00 H new ATOM 171 N GLY A 12 57.286 -9.961 3.902 1.00 0.00 N ATOM 172 CA GLY A 12 56.440 -9.982 5.085 1.00 0.00 C ATOM 173 C GLY A 12 55.752 -8.656 5.342 1.00 0.00 C ATOM 174 O GLY A 12 54.550 -8.615 5.609 1.00 0.00 O ATOM 0 H GLY A 12 56.866 -9.531 3.078 1.00 0.00 H new ATOM 0 HA2 GLY A 12 55.686 -10.761 4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 12 57.044 -10.246 5.953 1.00 0.00 H new ATOM 178 N GLN A 13 56.509 -7.569 5.250 1.00 0.00 N ATOM 179 CA GLN A 13 55.960 -6.236 5.462 1.00 0.00 C ATOM 180 C GLN A 13 55.814 -5.546 4.119 1.00 0.00 C ATOM 181 O GLN A 13 55.876 -6.196 3.077 1.00 0.00 O ATOM 182 CB GLN A 13 56.855 -5.398 6.392 1.00 0.00 C ATOM 183 CG GLN A 13 57.052 -5.999 7.780 1.00 0.00 C ATOM 184 CD GLN A 13 57.514 -7.443 7.750 1.00 0.00 C ATOM 185 OE1 GLN A 13 58.678 -7.730 7.473 1.00 0.00 O ATOM 186 NE2 GLN A 13 56.600 -8.363 8.038 1.00 0.00 N ATOM 0 H GLN A 13 57.505 -7.585 5.030 1.00 0.00 H new ATOM 0 HA GLN A 13 54.987 -6.332 5.943 1.00 0.00 H new ATOM 0 HB2 GLN A 13 57.830 -5.271 5.922 1.00 0.00 H new ATOM 0 HB3 GLN A 13 56.420 -4.404 6.497 1.00 0.00 H new ATOM 0 HG2 GLN A 13 57.783 -5.403 8.326 1.00 0.00 H new ATOM 0 HG3 GLN A 13 56.114 -5.937 8.332 1.00 0.00 H new ATOM 0 HE21 GLN A 13 55.646 -8.081 8.262 1.00 0.00 H new ATOM 0 HE22 GLN A 13 56.853 -9.351 8.035 1.00 0.00 H new ATOM 195 N VAL A 14 55.622 -4.239 4.131 1.00 0.00 N ATOM 196 CA VAL A 14 55.472 -3.501 2.889 1.00 0.00 C ATOM 197 C VAL A 14 56.641 -2.553 2.663 1.00 0.00 C ATOM 198 O VAL A 14 56.810 -1.568 3.381 1.00 0.00 O ATOM 199 CB VAL A 14 54.153 -2.693 2.846 1.00 0.00 C ATOM 200 CG1 VAL A 14 53.384 -2.997 1.570 1.00 0.00 C ATOM 201 CG2 VAL A 14 53.294 -2.974 4.071 1.00 0.00 C ATOM 0 H VAL A 14 55.567 -3.672 4.977 1.00 0.00 H new ATOM 0 HA VAL A 14 55.450 -4.247 2.094 1.00 0.00 H new ATOM 0 HB VAL A 14 54.407 -1.633 2.854 1.00 0.00 H new ATOM 0 HG11 VAL A 14 52.459 -2.420 1.556 1.00 0.00 H new ATOM 0 HG12 VAL A 14 53.992 -2.728 0.706 1.00 0.00 H new ATOM 0 HG13 VAL A 14 53.149 -4.061 1.532 1.00 0.00 H new ATOM 0 HG21 VAL A 14 52.374 -2.392 4.012 1.00 0.00 H new ATOM 0 HG22 VAL A 14 53.050 -4.036 4.108 1.00 0.00 H new ATOM 0 HG23 VAL A 14 53.842 -2.696 4.971 1.00 0.00 H new ATOM 211 N CYS A 15 57.429 -2.856 1.638 1.00 0.00 N ATOM 212 CA CYS A 15 58.577 -2.041 1.258 1.00 0.00 C ATOM 213 C CYS A 15 59.752 -2.214 2.211 1.00 0.00 C ATOM 214 O CYS A 15 60.364 -1.234 2.640 1.00 0.00 O ATOM 215 CB CYS A 15 58.186 -0.566 1.206 1.00 0.00 C ATOM 216 SG CYS A 15 58.246 0.170 -0.465 1.00 0.00 S ATOM 0 H CYS A 15 57.290 -3.675 1.046 1.00 0.00 H new ATOM 0 HA CYS A 15 58.892 -2.381 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 15 57.177 -0.456 1.603 1.00 0.00 H new ATOM 0 HB3 CYS A 15 58.850 -0.003 1.862 1.00 0.00 H new ATOM 221 N GLY A 16 60.072 -3.451 2.547 1.00 0.00 N ATOM 222 CA GLY A 16 61.180 -3.684 3.453 1.00 0.00 C ATOM 223 C GLY A 16 61.012 -2.904 4.742 1.00 0.00 C ATOM 224 O GLY A 16 61.986 -2.455 5.346 1.00 0.00 O ATOM 0 H GLY A 16 59.594 -4.289 2.216 1.00 0.00 H new ATOM 0 HA2 GLY A 16 61.252 -4.748 3.676 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.114 -3.396 2.970 1.00 0.00 H new ATOM 228 N GLY A 17 59.752 -2.750 5.154 1.00 0.00 N ATOM 229 CA GLY A 17 59.434 -2.025 6.370 1.00 0.00 C ATOM 230 C GLY A 17 59.824 -0.560 6.290 1.00 0.00 C ATOM 231 O GLY A 17 60.832 -0.221 5.670 1.00 0.00 O ATOM 0 H GLY A 17 58.941 -3.120 4.659 1.00 0.00 H new ATOM 0 HA2 GLY A 17 58.365 -2.103 6.567 1.00 0.00 H new ATOM 0 HA3 GLY A 17 59.948 -2.489 7.212 1.00 0.00 H new ATOM 235 N PRO A 18 59.042 0.342 6.913 1.00 0.00 N ATOM 236 CA PRO A 18 59.328 1.778 6.896 1.00 0.00 C ATOM 237 C PRO A 18 60.728 2.088 7.412 1.00 0.00 C ATOM 238 O PRO A 18 61.318 3.109 7.058 1.00 0.00 O ATOM 239 CB PRO A 18 58.261 2.385 7.820 1.00 0.00 C ATOM 240 CG PRO A 18 57.692 1.231 8.578 1.00 0.00 C ATOM 241 CD PRO A 18 57.824 0.037 7.677 1.00 0.00 C ATOM 0 HA PRO A 18 59.297 2.184 5.885 1.00 0.00 H new ATOM 0 HB2 PRO A 18 58.698 3.121 8.495 1.00 0.00 H new ATOM 0 HB3 PRO A 18 57.489 2.897 7.246 1.00 0.00 H new ATOM 0 HG2 PRO A 18 58.230 1.075 9.513 1.00 0.00 H new ATOM 0 HG3 PRO A 18 56.649 1.411 8.837 1.00 0.00 H new ATOM 0 HD2 PRO A 18 57.923 -0.889 8.244 1.00 0.00 H new ATOM 0 HD3 PRO A 18 56.956 -0.078 7.027 1.00 0.00 H new ATOM 249 N GLY A 19 61.262 1.196 8.242 1.00 0.00 N ATOM 250 CA GLY A 19 62.597 1.391 8.778 1.00 0.00 C ATOM 251 C GLY A 19 63.620 1.619 7.684 1.00 0.00 C ATOM 252 O GLY A 19 64.647 2.261 7.904 1.00 0.00 O ATOM 0 H GLY A 19 60.795 0.344 8.552 1.00 0.00 H new ATOM 0 HA2 GLY A 19 62.594 2.245 9.456 1.00 0.00 H new ATOM 0 HA3 GLY A 19 62.883 0.519 9.366 1.00 0.00 H new ATOM 256 N ARG A 20 63.329 1.098 6.496 1.00 0.00 N ATOM 257 CA ARG A 20 64.213 1.249 5.349 1.00 0.00 C ATOM 258 C ARG A 20 63.539 2.082 4.269 1.00 0.00 C ATOM 259 O ARG A 20 64.106 3.058 3.778 1.00 0.00 O ATOM 260 CB ARG A 20 64.595 -0.119 4.785 1.00 0.00 C ATOM 261 CG ARG A 20 64.931 -1.149 5.851 1.00 0.00 C ATOM 262 CD ARG A 20 66.024 -0.658 6.786 1.00 0.00 C ATOM 263 NE ARG A 20 67.317 -1.243 6.453 1.00 0.00 N ATOM 264 CZ ARG A 20 68.371 -1.225 7.266 1.00 0.00 C ATOM 265 NH1 ARG A 20 68.285 -0.659 8.463 1.00 0.00 N ATOM 266 NH2 ARG A 20 69.514 -1.776 6.882 1.00 0.00 N ATOM 0 H ARG A 20 62.481 0.564 6.304 1.00 0.00 H new ATOM 0 HA ARG A 20 65.118 1.759 5.678 1.00 0.00 H new ATOM 0 HB2 ARG A 20 63.772 -0.494 4.177 1.00 0.00 H new ATOM 0 HB3 ARG A 20 65.453 -0.002 4.123 1.00 0.00 H new ATOM 0 HG2 ARG A 20 64.036 -1.380 6.428 1.00 0.00 H new ATOM 0 HG3 ARG A 20 65.250 -2.075 5.373 1.00 0.00 H new ATOM 0 HD2 ARG A 20 66.090 0.429 6.730 1.00 0.00 H new ATOM 0 HD3 ARG A 20 65.764 -0.909 7.814 1.00 0.00 H new ATOM 0 HE ARG A 20 67.420 -1.693 5.543 1.00 0.00 H new ATOM 0 HH11 ARG A 20 67.408 -0.235 8.765 1.00 0.00 H new ATOM 0 HH12 ARG A 20 69.096 -0.648 9.082 1.00 0.00 H new ATOM 0 HH21 ARG A 20 69.586 -2.214 5.964 1.00 0.00 H new ATOM 0 HH22 ARG A 20 70.322 -1.762 7.505 1.00 0.00 H new ATOM 280 N GLY A 21 62.321 1.693 3.909 1.00 0.00 N ATOM 281 CA GLY A 21 61.586 2.419 2.897 1.00 0.00 C ATOM 282 C GLY A 21 60.120 2.556 3.231 1.00 0.00 C ATOM 283 O GLY A 21 59.502 1.627 3.749 1.00 0.00 O ATOM 0 H GLY A 21 61.832 0.888 4.301 1.00 0.00 H new ATOM 0 HA2 GLY A 21 62.022 3.411 2.778 1.00 0.00 H new ATOM 0 HA3 GLY A 21 61.691 1.908 1.940 1.00 0.00 H new ATOM 287 N LEU A 22 59.566 3.731 2.954 1.00 0.00 N ATOM 288 CA LEU A 22 58.181 4.004 3.246 1.00 0.00 C ATOM 289 C LEU A 22 57.495 4.677 2.057 1.00 0.00 C ATOM 290 O LEU A 22 57.998 5.660 1.515 1.00 0.00 O ATOM 291 CB LEU A 22 58.118 4.898 4.478 1.00 0.00 C ATOM 292 CG LEU A 22 56.756 5.488 4.760 1.00 0.00 C ATOM 293 CD1 LEU A 22 55.833 4.424 5.322 1.00 0.00 C ATOM 294 CD2 LEU A 22 56.877 6.664 5.714 1.00 0.00 C ATOM 0 H LEU A 22 60.067 4.509 2.525 1.00 0.00 H new ATOM 0 HA LEU A 22 57.655 3.069 3.438 1.00 0.00 H new ATOM 0 HB2 LEU A 22 58.436 4.320 5.346 1.00 0.00 H new ATOM 0 HB3 LEU A 22 58.833 5.711 4.357 1.00 0.00 H new ATOM 0 HG LEU A 22 56.328 5.854 3.827 1.00 0.00 H new ATOM 0 HD11 LEU A 22 54.854 4.860 5.522 1.00 0.00 H new ATOM 0 HD12 LEU A 22 55.729 3.614 4.600 1.00 0.00 H new ATOM 0 HD13 LEU A 22 56.251 4.032 6.249 1.00 0.00 H new ATOM 0 HD21 LEU A 22 55.888 7.079 5.908 1.00 0.00 H new ATOM 0 HD22 LEU A 22 57.320 6.328 6.652 1.00 0.00 H new ATOM 0 HD23 LEU A 22 57.511 7.431 5.268 1.00 0.00 H new ATOM 306 N CYS A 23 56.338 4.148 1.663 1.00 0.00 N ATOM 307 CA CYS A 23 55.588 4.711 0.545 1.00 0.00 C ATOM 308 C CYS A 23 54.398 5.504 1.046 1.00 0.00 C ATOM 309 O CYS A 23 53.936 5.292 2.167 1.00 0.00 O ATOM 310 CB CYS A 23 55.132 3.608 -0.419 1.00 0.00 C ATOM 311 SG CYS A 23 53.557 2.811 0.031 1.00 0.00 S ATOM 0 H CYS A 23 55.903 3.335 2.099 1.00 0.00 H new ATOM 0 HA CYS A 23 56.248 5.386 0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 23 55.036 4.033 -1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 23 55.909 2.845 -0.471 1.00 0.00 H new ATOM 316 N PHE A 24 53.896 6.424 0.226 1.00 0.00 N ATOM 317 CA PHE A 24 52.751 7.219 0.660 1.00 0.00 C ATOM 318 C PHE A 24 51.938 7.781 -0.501 1.00 0.00 C ATOM 319 O PHE A 24 51.064 7.107 -1.044 1.00 0.00 O ATOM 320 CB PHE A 24 53.193 8.347 1.607 1.00 0.00 C ATOM 321 CG PHE A 24 54.634 8.756 1.461 1.00 0.00 C ATOM 322 CD1 PHE A 24 55.221 8.896 0.211 1.00 0.00 C ATOM 323 CD2 PHE A 24 55.403 8.994 2.587 1.00 0.00 C ATOM 324 CE1 PHE A 24 56.549 9.266 0.094 1.00 0.00 C ATOM 325 CE2 PHE A 24 56.728 9.362 2.476 1.00 0.00 C ATOM 326 CZ PHE A 24 57.302 9.498 1.230 1.00 0.00 C ATOM 0 H PHE A 24 54.248 6.633 -0.708 1.00 0.00 H new ATOM 0 HA PHE A 24 52.094 6.538 1.201 1.00 0.00 H new ATOM 0 HB2 PHE A 24 52.562 9.218 1.433 1.00 0.00 H new ATOM 0 HB3 PHE A 24 53.021 8.029 2.635 1.00 0.00 H new ATOM 0 HD1 PHE A 24 54.636 8.714 -0.678 1.00 0.00 H new ATOM 0 HD2 PHE A 24 54.960 8.890 3.566 1.00 0.00 H new ATOM 0 HE1 PHE A 24 56.997 9.373 -0.883 1.00 0.00 H new ATOM 0 HE2 PHE A 24 57.315 9.543 3.364 1.00 0.00 H new ATOM 0 HZ PHE A 24 58.339 9.786 1.141 1.00 0.00 H new ATOM 336 N CYS A 25 52.204 9.034 -0.847 1.00 0.00 N ATOM 337 CA CYS A 25 51.475 9.708 -1.902 1.00 0.00 C ATOM 338 C CYS A 25 51.919 9.256 -3.290 1.00 0.00 C ATOM 339 O CYS A 25 52.476 10.036 -4.062 1.00 0.00 O ATOM 340 CB CYS A 25 51.645 11.215 -1.743 1.00 0.00 C ATOM 341 SG CYS A 25 50.825 12.205 -3.032 1.00 0.00 S ATOM 0 H CYS A 25 52.926 9.604 -0.406 1.00 0.00 H new ATOM 0 HA CYS A 25 50.421 9.444 -1.812 1.00 0.00 H new ATOM 0 HB2 CYS A 25 51.253 11.512 -0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 25 52.709 11.450 -1.743 1.00 0.00 H new ATOM 346 N GLY A 26 51.632 8.000 -3.612 1.00 0.00 N ATOM 347 CA GLY A 26 51.968 7.479 -4.921 1.00 0.00 C ATOM 348 C GLY A 26 53.322 6.800 -5.012 1.00 0.00 C ATOM 349 O GLY A 26 53.644 6.233 -6.057 1.00 0.00 O ATOM 0 H GLY A 26 51.173 7.335 -2.990 1.00 0.00 H new ATOM 0 HA2 GLY A 26 51.200 6.766 -5.220 1.00 0.00 H new ATOM 0 HA3 GLY A 26 51.940 8.298 -5.640 1.00 0.00 H new ATOM 353 N LYS A 27 54.141 6.855 -3.960 1.00 0.00 N ATOM 354 CA LYS A 27 55.457 6.224 -4.050 1.00 0.00 C ATOM 355 C LYS A 27 56.067 5.822 -2.718 1.00 0.00 C ATOM 356 O LYS A 27 55.669 6.302 -1.659 1.00 0.00 O ATOM 357 CB LYS A 27 56.419 7.155 -4.779 1.00 0.00 C ATOM 358 CG LYS A 27 56.587 6.830 -6.254 1.00 0.00 C ATOM 359 CD LYS A 27 55.926 7.876 -7.138 1.00 0.00 C ATOM 360 CE LYS A 27 56.764 9.140 -7.225 1.00 0.00 C ATOM 361 NZ LYS A 27 56.479 10.075 -6.103 1.00 0.00 N ATOM 0 H LYS A 27 53.929 7.310 -3.072 1.00 0.00 H new ATOM 0 HA LYS A 27 55.299 5.296 -4.599 1.00 0.00 H new ATOM 0 HB2 LYS A 27 56.062 8.180 -4.681 1.00 0.00 H new ATOM 0 HB3 LYS A 27 57.393 7.109 -4.293 1.00 0.00 H new ATOM 0 HG2 LYS A 27 57.648 6.768 -6.495 1.00 0.00 H new ATOM 0 HG3 LYS A 27 56.155 5.851 -6.463 1.00 0.00 H new ATOM 0 HD2 LYS A 27 55.777 7.468 -8.137 1.00 0.00 H new ATOM 0 HD3 LYS A 27 54.940 8.118 -6.742 1.00 0.00 H new ATOM 0 HE2 LYS A 27 57.821 8.875 -7.217 1.00 0.00 H new ATOM 0 HE3 LYS A 27 56.568 9.641 -8.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 56.600 11.055 -6.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 55.502 9.937 -5.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 57.136 9.887 -5.319 1.00 0.00 H new ATOM 375 N CYS A 28 57.077 4.945 -2.818 1.00 0.00 N ATOM 376 CA CYS A 28 57.820 4.456 -1.663 1.00 0.00 C ATOM 377 C CYS A 28 59.171 5.150 -1.580 1.00 0.00 C ATOM 378 O CYS A 28 60.113 4.798 -2.289 1.00 0.00 O ATOM 379 CB CYS A 28 58.010 2.934 -1.732 1.00 0.00 C ATOM 380 SG CYS A 28 58.442 2.165 -0.131 1.00 0.00 S ATOM 0 H CYS A 28 57.397 4.559 -3.706 1.00 0.00 H new ATOM 0 HA CYS A 28 57.244 4.685 -0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 28 57.092 2.480 -2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 28 58.794 2.708 -2.455 1.00 0.00 H new ATOM 385 N ARG A 29 59.249 6.142 -0.706 1.00 0.00 N ATOM 386 CA ARG A 29 60.467 6.903 -0.513 1.00 0.00 C ATOM 387 C ARG A 29 61.379 6.184 0.465 1.00 0.00 C ATOM 388 O ARG A 29 61.228 6.305 1.681 1.00 0.00 O ATOM 389 CB ARG A 29 60.134 8.305 0.002 1.00 0.00 C ATOM 390 CG ARG A 29 60.869 9.419 -0.729 1.00 0.00 C ATOM 391 CD ARG A 29 62.357 9.127 -0.857 1.00 0.00 C ATOM 392 NE ARG A 29 63.176 10.232 -0.363 1.00 0.00 N ATOM 393 CZ ARG A 29 64.471 10.121 -0.070 1.00 0.00 C ATOM 394 NH1 ARG A 29 65.095 8.960 -0.220 1.00 0.00 N ATOM 395 NH2 ARG A 29 65.141 11.175 0.372 1.00 0.00 N ATOM 0 H ARG A 29 58.472 6.439 -0.115 1.00 0.00 H new ATOM 0 HA ARG A 29 60.983 6.996 -1.469 1.00 0.00 H new ATOM 0 HB2 ARG A 29 59.060 8.470 -0.089 1.00 0.00 H new ATOM 0 HB3 ARG A 29 60.376 8.359 1.064 1.00 0.00 H new ATOM 0 HG2 ARG A 29 60.438 9.548 -1.722 1.00 0.00 H new ATOM 0 HG3 ARG A 29 60.728 10.359 -0.195 1.00 0.00 H new ATOM 0 HD2 ARG A 29 62.598 8.221 -0.301 1.00 0.00 H new ATOM 0 HD3 ARG A 29 62.600 8.934 -1.902 1.00 0.00 H new ATOM 0 HE ARG A 29 62.731 11.141 -0.235 1.00 0.00 H new ATOM 0 HH11 ARG A 29 64.583 8.146 -0.561 1.00 0.00 H new ATOM 0 HH12 ARG A 29 66.087 8.881 0.006 1.00 0.00 H new ATOM 0 HH21 ARG A 29 64.665 12.070 0.488 1.00 0.00 H new ATOM 0 HH22 ARG A 29 66.132 11.092 0.597 1.00 0.00 H new ATOM 409 N CYS A 30 62.317 5.424 -0.076 1.00 0.00 N ATOM 410 CA CYS A 30 63.248 4.675 0.755 1.00 0.00 C ATOM 411 C CYS A 30 64.463 5.514 1.114 1.00 0.00 C ATOM 412 O CYS A 30 64.855 6.419 0.377 1.00 0.00 O ATOM 413 CB CYS A 30 63.696 3.368 0.086 1.00 0.00 C ATOM 414 SG CYS A 30 62.608 2.762 -1.249 1.00 0.00 S ATOM 0 H CYS A 30 62.454 5.309 -1.080 1.00 0.00 H new ATOM 0 HA CYS A 30 62.712 4.420 1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 30 64.697 3.512 -0.321 1.00 0.00 H new ATOM 0 HB3 CYS A 30 63.771 2.595 0.851 1.00 0.00 H new ATOM 419 N HIS A 31 65.050 5.200 2.261 1.00 0.00 N ATOM 420 CA HIS A 31 66.226 5.914 2.743 1.00 0.00 C ATOM 421 C HIS A 31 67.441 5.584 1.882 1.00 0.00 C ATOM 422 O HIS A 31 67.508 4.519 1.268 1.00 0.00 O ATOM 423 CB HIS A 31 66.498 5.565 4.212 1.00 0.00 C ATOM 424 CG HIS A 31 65.261 5.217 4.992 1.00 0.00 C ATOM 425 ND1 HIS A 31 64.013 5.724 4.690 1.00 0.00 N ATOM 426 CD2 HIS A 31 65.082 4.397 6.056 1.00 0.00 C ATOM 427 CE1 HIS A 31 63.122 5.231 5.533 1.00 0.00 C ATOM 428 NE2 HIS A 31 63.746 4.423 6.372 1.00 0.00 N ATOM 0 H HIS A 31 64.730 4.453 2.877 1.00 0.00 H new ATOM 0 HA HIS A 31 66.034 6.985 2.671 1.00 0.00 H new ATOM 0 HB2 HIS A 31 67.191 4.725 4.254 1.00 0.00 H new ATOM 0 HB3 HIS A 31 66.993 6.410 4.691 1.00 0.00 H new ATOM 0 HD1 HIS A 31 63.810 6.378 3.934 1.00 0.00 H new ATOM 0 HD2 HIS A 31 65.848 3.828 6.562 1.00 0.00 H new ATOM 0 HE1 HIS A 31 62.065 5.451 5.536 1.00 0.00 H new ATOM 437 N PRO A 32 68.418 6.502 1.817 1.00 0.00 N ATOM 438 CA PRO A 32 69.632 6.312 1.016 1.00 0.00 C ATOM 439 C PRO A 32 70.420 5.087 1.425 1.00 0.00 C ATOM 440 O PRO A 32 70.931 4.992 2.541 1.00 0.00 O ATOM 441 CB PRO A 32 70.444 7.585 1.266 1.00 0.00 C ATOM 442 CG PRO A 32 69.455 8.584 1.764 1.00 0.00 C ATOM 443 CD PRO A 32 68.415 7.801 2.510 1.00 0.00 C ATOM 0 HA PRO A 32 69.392 6.149 -0.035 1.00 0.00 H new ATOM 0 HB2 PRO A 32 71.233 7.412 1.998 1.00 0.00 H new ATOM 0 HB3 PRO A 32 70.927 7.930 0.352 1.00 0.00 H new ATOM 0 HG2 PRO A 32 69.934 9.316 2.415 1.00 0.00 H new ATOM 0 HG3 PRO A 32 69.009 9.137 0.937 1.00 0.00 H new ATOM 0 HD2 PRO A 32 68.668 7.696 3.565 1.00 0.00 H new ATOM 0 HD3 PRO A 32 67.438 8.281 2.463 1.00 0.00 H new ATOM 451 N GLY A 33 70.521 4.159 0.489 1.00 0.00 N ATOM 452 CA GLY A 33 71.255 2.942 0.719 1.00 0.00 C ATOM 453 C GLY A 33 70.355 1.735 0.898 1.00 0.00 C ATOM 454 O GLY A 33 70.568 0.925 1.800 1.00 0.00 O ATOM 0 H GLY A 33 70.100 4.232 -0.437 1.00 0.00 H new ATOM 0 HA2 GLY A 33 71.928 2.766 -0.120 1.00 0.00 H new ATOM 0 HA3 GLY A 33 71.876 3.061 1.607 1.00 0.00 H new ATOM 458 N PHE A 34 69.348 1.611 0.038 1.00 0.00 N ATOM 459 CA PHE A 34 68.415 0.491 0.110 1.00 0.00 C ATOM 460 C PHE A 34 67.958 0.067 -1.281 1.00 0.00 C ATOM 461 O PHE A 34 67.965 0.864 -2.219 1.00 0.00 O ATOM 462 CB PHE A 34 67.203 0.866 0.967 1.00 0.00 C ATOM 463 CG PHE A 34 67.518 0.988 2.431 1.00 0.00 C ATOM 464 CD1 PHE A 34 68.325 0.054 3.060 1.00 0.00 C ATOM 465 CD2 PHE A 34 67.007 2.037 3.178 1.00 0.00 C ATOM 466 CE1 PHE A 34 68.619 0.165 4.404 1.00 0.00 C ATOM 467 CE2 PHE A 34 67.296 2.152 4.524 1.00 0.00 C ATOM 468 CZ PHE A 34 68.104 1.215 5.138 1.00 0.00 C ATOM 0 H PHE A 34 69.157 2.271 -0.716 1.00 0.00 H new ATOM 0 HA PHE A 34 68.933 -0.350 0.571 1.00 0.00 H new ATOM 0 HB2 PHE A 34 66.795 1.812 0.611 1.00 0.00 H new ATOM 0 HB3 PHE A 34 66.426 0.113 0.832 1.00 0.00 H new ATOM 0 HD1 PHE A 34 68.729 -0.771 2.492 1.00 0.00 H new ATOM 0 HD2 PHE A 34 66.376 2.773 2.703 1.00 0.00 H new ATOM 0 HE1 PHE A 34 69.251 -0.569 4.881 1.00 0.00 H new ATOM 0 HE2 PHE A 34 66.891 2.974 5.096 1.00 0.00 H new ATOM 0 HZ PHE A 34 68.332 1.303 6.190 1.00 0.00 H new ATOM 478 N GLU A 35 67.557 -1.195 -1.408 1.00 0.00 N ATOM 479 CA GLU A 35 67.093 -1.726 -2.684 1.00 0.00 C ATOM 480 C GLU A 35 66.153 -2.914 -2.477 1.00 0.00 C ATOM 481 O GLU A 35 64.936 -2.753 -2.486 1.00 0.00 O ATOM 482 CB GLU A 35 68.283 -2.135 -3.559 1.00 0.00 C ATOM 483 CG GLU A 35 68.537 -1.188 -4.720 1.00 0.00 C ATOM 484 CD GLU A 35 69.875 -1.432 -5.390 1.00 0.00 C ATOM 485 OE1 GLU A 35 70.812 -1.883 -4.698 1.00 0.00 O ATOM 486 OE2 GLU A 35 69.985 -1.174 -6.608 1.00 0.00 O ATOM 0 H GLU A 35 67.544 -1.868 -0.642 1.00 0.00 H new ATOM 0 HA GLU A 35 66.537 -0.939 -3.193 1.00 0.00 H new ATOM 0 HB2 GLU A 35 69.178 -2.186 -2.940 1.00 0.00 H new ATOM 0 HB3 GLU A 35 68.109 -3.137 -3.950 1.00 0.00 H new ATOM 0 HG2 GLU A 35 67.741 -1.300 -5.456 1.00 0.00 H new ATOM 0 HG3 GLU A 35 68.497 -0.160 -4.361 1.00 0.00 H new ATOM 493 N GLY A 36 66.718 -4.108 -2.292 1.00 0.00 N ATOM 494 CA GLY A 36 65.897 -5.294 -2.086 1.00 0.00 C ATOM 495 C GLY A 36 64.775 -5.401 -3.101 1.00 0.00 C ATOM 496 O GLY A 36 64.859 -4.827 -4.186 1.00 0.00 O ATOM 0 H GLY A 36 67.724 -4.275 -2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 36 66.525 -6.183 -2.147 1.00 0.00 H new ATOM 0 HA3 GLY A 36 65.474 -5.271 -1.082 1.00 0.00 H new ATOM 500 N SER A 37 63.700 -6.094 -2.731 1.00 0.00 N ATOM 501 CA SER A 37 62.546 -6.210 -3.607 1.00 0.00 C ATOM 502 C SER A 37 61.737 -4.925 -3.503 1.00 0.00 C ATOM 503 O SER A 37 60.801 -4.685 -4.266 1.00 0.00 O ATOM 504 CB SER A 37 61.688 -7.417 -3.215 1.00 0.00 C ATOM 505 OG SER A 37 61.869 -8.489 -4.125 1.00 0.00 O ATOM 0 H SER A 37 63.608 -6.578 -1.838 1.00 0.00 H new ATOM 0 HA SER A 37 62.876 -6.361 -4.635 1.00 0.00 H new ATOM 0 HB2 SER A 37 61.951 -7.742 -2.208 1.00 0.00 H new ATOM 0 HB3 SER A 37 60.637 -7.128 -3.193 1.00 0.00 H new ATOM 0 HG SER A 37 61.312 -9.248 -3.852 1.00 0.00 H new ATOM 511 N ALA A 38 62.134 -4.104 -2.534 1.00 0.00 N ATOM 512 CA ALA A 38 61.507 -2.830 -2.266 1.00 0.00 C ATOM 513 C ALA A 38 62.556 -1.835 -1.811 1.00 0.00 C ATOM 514 O ALA A 38 63.049 -1.024 -2.595 1.00 0.00 O ATOM 515 CB ALA A 38 60.470 -2.993 -1.185 1.00 0.00 C ATOM 0 H ALA A 38 62.912 -4.316 -1.909 1.00 0.00 H new ATOM 0 HA ALA A 38 61.029 -2.466 -3.175 1.00 0.00 H new ATOM 0 HB1 ALA A 38 59.999 -2.031 -0.985 1.00 0.00 H new ATOM 0 HB2 ALA A 38 59.713 -3.707 -1.511 1.00 0.00 H new ATOM 0 HB3 ALA A 38 60.947 -3.360 -0.276 1.00 0.00 H new ATOM 521 N CYS A 39 62.914 -1.927 -0.531 1.00 0.00 N ATOM 522 CA CYS A 39 63.927 -1.063 0.037 1.00 0.00 C ATOM 523 C CYS A 39 64.568 -1.709 1.265 1.00 0.00 C ATOM 524 O CYS A 39 64.806 -1.042 2.269 1.00 0.00 O ATOM 525 CB CYS A 39 63.363 0.309 0.424 1.00 0.00 C ATOM 526 SG CYS A 39 62.003 0.923 -0.628 1.00 0.00 S ATOM 0 H CYS A 39 62.512 -2.595 0.127 1.00 0.00 H new ATOM 0 HA CYS A 39 64.682 -0.918 -0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 39 63.009 0.260 1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 39 64.175 1.036 0.400 1.00 0.00 H new ATOM 531 N GLN A 40 64.823 -3.009 1.193 1.00 0.00 N ATOM 532 CA GLN A 40 65.409 -3.731 2.325 1.00 0.00 C ATOM 533 C GLN A 40 66.924 -3.891 2.199 1.00 0.00 C ATOM 534 O GLN A 40 67.635 -3.914 3.204 1.00 0.00 O ATOM 535 CB GLN A 40 64.756 -5.109 2.469 1.00 0.00 C ATOM 536 CG GLN A 40 65.162 -6.100 1.386 1.00 0.00 C ATOM 537 CD GLN A 40 64.012 -6.492 0.486 1.00 0.00 C ATOM 538 OE1 GLN A 40 63.161 -5.530 0.158 1.00 0.00 O flip ATOM 539 NE2 GLN A 40 63.889 -7.650 0.088 1.00 0.00 N flip ATOM 0 H GLN A 40 64.637 -3.585 0.372 1.00 0.00 H new ATOM 0 HA GLN A 40 65.216 -3.133 3.215 1.00 0.00 H new ATOM 0 HB2 GLN A 40 65.016 -5.523 3.443 1.00 0.00 H new ATOM 0 HB3 GLN A 40 63.673 -4.991 2.452 1.00 0.00 H new ATOM 0 HG2 GLN A 40 65.958 -5.664 0.782 1.00 0.00 H new ATOM 0 HG3 GLN A 40 65.571 -6.995 1.855 1.00 0.00 H new ATOM 0 HE21 GLN A 40 64.568 -8.359 0.365 1.00 0.00 H new ATOM 0 HE22 GLN A 40 63.109 -7.900 -0.519 1.00 0.00 H new ATOM 548 N ALA A 41 67.412 -4.023 0.972 1.00 0.00 N ATOM 549 CA ALA A 41 68.840 -4.207 0.742 1.00 0.00 C ATOM 550 C ALA A 41 69.523 -2.900 0.359 1.00 0.00 C ATOM 551 O ALA A 41 69.955 -2.168 1.274 1.00 0.00 O ATOM 552 CB ALA A 41 69.058 -5.264 -0.330 1.00 0.00 C ATOM 553 OXT ALA A 41 69.627 -2.620 -0.853 1.00 0.00 O ATOM 0 H ALA A 41 66.844 -4.006 0.125 1.00 0.00 H new ATOM 0 HA ALA A 41 69.293 -4.545 1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 41 70.127 -5.397 -0.498 1.00 0.00 H new ATOM 0 HB2 ALA A 41 68.621 -6.208 -0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 41 68.582 -4.945 -1.257 1.00 0.00 H new TER 559 ALA A 41