USER MOD reduce.3.24.130724 H: found=0, std=0, add=391, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 391 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 5 ASN : amide:sc= 0.427 K(o=1.2,f=-3.6) USER MOD Set 1.2: A 13 THR OG1 : rot 89:sc= 0.792 USER MOD Single : A 1 ARG N :NH3+ -156:sc= 1.29 (180deg=1.15) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -0.243 K(o=-0.1,f=-4.5!) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 22:sc= 1.22 USER MOD Single : A 22 ASN : amide:sc= -0.436 K(o=-0.44,f=-3.8) USER MOD Single : A 23 SER OG : rot 180:sc= 0.2 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 138:sc= 1.86 (180deg=-1.26!) USER MOD Single : A 28 TYR OH : rot 86:sc= 0.212 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0208 USER MOD Single : A 45 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.58) USER MOD Single : A 47 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00459) USER MOD Single : A 53 HIS : no HD1:sc= -0.648 K(o=-0.65,f=-0.11) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 57 SER OG : rot 180:sc= -0.23 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 1.94 K(o=1.9,f=-11!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.965 4.916 12.040 1.00 0.52 N ATOM 2 CA ARG A 1 -3.362 5.365 10.770 1.00 0.43 C ATOM 3 C ARG A 1 -4.476 5.539 9.733 1.00 0.37 C ATOM 4 O ARG A 1 -5.535 4.936 9.910 1.00 0.58 O ATOM 5 CB ARG A 1 -2.297 4.342 10.320 1.00 0.72 C ATOM 6 CG ARG A 1 -1.575 4.637 8.996 1.00 1.66 C ATOM 7 CD ARG A 1 -0.697 5.887 9.084 1.00 1.12 C ATOM 8 NE ARG A 1 0.691 5.593 9.466 1.00 0.99 N ATOM 9 CZ ARG A 1 1.594 6.515 9.836 1.00 1.67 C ATOM 10 NH1 ARG A 1 1.215 7.758 10.144 1.00 2.39 N ATOM 11 NH2 ARG A 1 2.885 6.168 9.864 1.00 1.97 N ATOM 0 H1 ARG A 1 -3.341 5.175 12.831 1.00 0.52 H new ATOM 0 H2 ARG A 1 -4.891 5.373 12.165 1.00 0.52 H new ATOM 0 H3 ARG A 1 -4.088 3.884 12.020 1.00 0.52 H new ATOM 0 HA ARG A 1 -2.860 6.325 10.891 1.00 0.43 H new ATOM 0 HB2 ARG A 1 -1.547 4.263 11.107 1.00 0.72 H new ATOM 0 HB3 ARG A 1 -2.776 3.366 10.237 1.00 0.72 H new ATOM 0 HG2 ARG A 1 -0.959 3.781 8.721 1.00 1.66 H new ATOM 0 HG3 ARG A 1 -2.312 4.767 8.203 1.00 1.66 H new ATOM 0 HD2 ARG A 1 -0.702 6.395 8.120 1.00 1.12 H new ATOM 0 HD3 ARG A 1 -1.129 6.576 9.810 1.00 1.12 H new ATOM 0 HE ARG A 1 0.990 4.618 9.449 1.00 0.99 H new ATOM 0 HH11 ARG A 1 0.229 8.016 10.100 1.00 2.39 H new ATOM 0 HH12 ARG A 1 1.911 8.449 10.424 1.00 2.39 H new ATOM 0 HH21 ARG A 1 3.164 5.221 9.608 1.00 1.97 H new ATOM 0 HH22 ARG A 1 3.591 6.850 10.142 1.00 1.97 H new ATOM 25 N ILE A 2 -4.267 6.357 8.692 1.00 0.35 N ATOM 26 CA ILE A 2 -5.172 6.482 7.550 1.00 0.41 C ATOM 27 C ILE A 2 -4.336 6.504 6.274 1.00 0.46 C ATOM 28 O ILE A 2 -3.338 7.223 6.207 1.00 0.67 O ATOM 29 CB ILE A 2 -6.059 7.736 7.662 1.00 0.72 C ATOM 30 CG1 ILE A 2 -6.859 7.713 8.978 1.00 1.06 C ATOM 31 CG2 ILE A 2 -7.003 7.846 6.451 1.00 0.79 C ATOM 32 CD1 ILE A 2 -7.798 8.907 9.144 1.00 1.35 C ATOM 0 H ILE A 2 -3.447 6.960 8.623 1.00 0.35 H new ATOM 0 HA ILE A 2 -5.850 5.629 7.530 1.00 0.41 H new ATOM 0 HB ILE A 2 -5.414 8.614 7.668 1.00 0.72 H new ATOM 0 HG12 ILE A 2 -7.443 6.793 9.023 1.00 1.06 H new ATOM 0 HG13 ILE A 2 -6.163 7.690 9.816 1.00 1.06 H new ATOM 0 HG21 ILE A 2 -7.620 8.739 6.551 1.00 0.79 H new ATOM 0 HG22 ILE A 2 -6.415 7.912 5.536 1.00 0.79 H new ATOM 0 HG23 ILE A 2 -7.643 6.965 6.408 1.00 0.79 H new ATOM 0 HD11 ILE A 2 -8.328 8.824 10.093 1.00 1.35 H new ATOM 0 HD12 ILE A 2 -7.218 9.830 9.132 1.00 1.35 H new ATOM 0 HD13 ILE A 2 -8.518 8.920 8.326 1.00 1.35 H new ATOM 44 N CYS A 3 -4.734 5.718 5.271 1.00 0.46 N ATOM 45 CA CYS A 3 -3.937 5.506 4.068 1.00 0.54 C ATOM 46 C CYS A 3 -4.833 5.225 2.869 1.00 0.45 C ATOM 47 O CYS A 3 -6.006 4.879 3.032 1.00 0.68 O ATOM 48 CB CYS A 3 -2.918 4.389 4.307 1.00 0.80 C ATOM 49 SG CYS A 3 -1.405 4.975 5.110 1.00 1.64 S ATOM 0 H CYS A 3 -5.619 5.212 5.273 1.00 0.46 H new ATOM 0 HA CYS A 3 -3.382 6.416 3.839 1.00 0.54 H new ATOM 0 HB2 CYS A 3 -3.374 3.614 4.924 1.00 0.80 H new ATOM 0 HB3 CYS A 3 -2.662 3.928 3.353 1.00 0.80 H new ATOM 54 N TYR A 4 -4.281 5.429 1.669 1.00 0.41 N ATOM 55 CA TYR A 4 -4.989 5.278 0.411 1.00 0.46 C ATOM 56 C TYR A 4 -5.282 3.803 0.141 1.00 0.47 C ATOM 57 O TYR A 4 -4.504 2.929 0.534 1.00 0.46 O ATOM 58 CB TYR A 4 -4.187 5.908 -0.735 1.00 0.59 C ATOM 59 CG TYR A 4 -4.187 7.427 -0.766 1.00 0.58 C ATOM 60 CD1 TYR A 4 -5.348 8.113 -1.169 1.00 1.62 C ATOM 61 CD2 TYR A 4 -3.013 8.157 -0.497 1.00 1.90 C ATOM 62 CE1 TYR A 4 -5.357 9.515 -1.253 1.00 1.70 C ATOM 63 CE2 TYR A 4 -3.003 9.553 -0.668 1.00 1.93 C ATOM 64 CZ TYR A 4 -4.182 10.238 -0.999 1.00 0.84 C ATOM 65 OH TYR A 4 -4.168 11.594 -1.129 1.00 1.08 O ATOM 0 H TYR A 4 -3.307 5.710 1.551 1.00 0.41 H new ATOM 0 HA TYR A 4 -5.942 5.803 0.477 1.00 0.46 H new ATOM 0 HB2 TYR A 4 -3.156 5.562 -0.668 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -4.586 5.541 -1.681 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -6.240 7.556 -1.416 1.00 1.62 H new ATOM 0 HD2 TYR A 4 -2.123 7.646 -0.160 1.00 1.90 H new ATOM 0 HE1 TYR A 4 -6.267 10.036 -1.513 1.00 1.70 H new ATOM 0 HE2 TYR A 4 -2.081 10.102 -0.544 1.00 1.93 H new ATOM 0 HH TYR A 4 -3.274 11.934 -0.914 1.00 1.08 H new ATOM 75 N ASN A 5 -6.406 3.544 -0.534 1.00 0.56 N ATOM 76 CA ASN A 5 -6.843 2.213 -0.943 1.00 0.60 C ATOM 77 C ASN A 5 -7.606 2.276 -2.271 1.00 0.69 C ATOM 78 O ASN A 5 -8.585 1.559 -2.453 1.00 1.05 O ATOM 79 CB ASN A 5 -7.685 1.557 0.162 1.00 0.58 C ATOM 80 CG ASN A 5 -9.090 2.153 0.279 1.00 0.75 C ATOM 81 OD1 ASN A 5 -9.297 3.342 0.056 1.00 1.71 O ATOM 82 ND2 ASN A 5 -10.076 1.337 0.642 1.00 1.86 N ATOM 0 H ASN A 5 -7.054 4.279 -0.818 1.00 0.56 H new ATOM 0 HA ASN A 5 -5.961 1.592 -1.100 1.00 0.60 H new ATOM 0 HB2 ASN A 5 -7.765 0.488 -0.037 1.00 0.58 H new ATOM 0 HB3 ASN A 5 -7.170 1.666 1.116 1.00 0.58 H new ATOM 0 HD21 ASN A 5 -11.026 1.696 0.740 1.00 1.86 H new ATOM 0 HD22 ASN A 5 -9.882 0.352 0.823 1.00 1.86 H new ATOM 89 N HIS A 6 -7.179 3.152 -3.187 1.00 0.62 N ATOM 90 CA HIS A 6 -7.727 3.203 -4.544 1.00 0.66 C ATOM 91 C HIS A 6 -6.894 2.327 -5.470 1.00 0.66 C ATOM 92 O HIS A 6 -5.734 2.039 -5.176 1.00 0.66 O ATOM 93 CB HIS A 6 -7.793 4.639 -5.084 1.00 0.74 C ATOM 94 CG HIS A 6 -6.470 5.367 -5.208 1.00 0.89 C ATOM 95 ND1 HIS A 6 -5.714 5.500 -6.362 1.00 2.04 N ATOM 96 CD2 HIS A 6 -5.855 6.086 -4.219 1.00 1.04 C ATOM 97 CE1 HIS A 6 -4.664 6.302 -6.072 1.00 1.80 C ATOM 98 NE2 HIS A 6 -4.711 6.628 -4.773 1.00 0.89 N ATOM 0 H HIS A 6 -6.448 3.841 -3.009 1.00 0.62 H new ATOM 0 HA HIS A 6 -8.749 2.825 -4.506 1.00 0.66 H new ATOM 0 HB2 HIS A 6 -8.264 4.615 -6.067 1.00 0.74 H new ATOM 0 HB3 HIS A 6 -8.445 5.221 -4.432 1.00 0.74 H new ATOM 0 HD1 HIS A 6 -5.913 5.071 -7.266 1.00 2.04 H new ATOM 0 HD2 HIS A 6 -6.198 6.206 -3.202 1.00 1.04 H new ATOM 0 HE1 HIS A 6 -3.910 6.627 -6.774 1.00 1.80 H new ATOM 107 N GLN A 7 -7.454 1.966 -6.623 1.00 0.88 N ATOM 108 CA GLN A 7 -6.708 1.281 -7.657 1.00 1.04 C ATOM 109 C GLN A 7 -5.890 2.306 -8.451 1.00 1.27 C ATOM 110 O GLN A 7 -5.956 3.517 -8.215 1.00 1.61 O ATOM 111 CB GLN A 7 -7.661 0.511 -8.586 1.00 1.89 C ATOM 112 CG GLN A 7 -8.840 -0.196 -7.899 1.00 2.27 C ATOM 113 CD GLN A 7 -9.750 -0.857 -8.933 1.00 3.26 C ATOM 114 OE1 GLN A 7 -9.283 -1.390 -9.933 1.00 3.62 O ATOM 115 NE2 GLN A 7 -11.065 -0.804 -8.729 1.00 4.53 N ATOM 0 H GLN A 7 -8.431 2.142 -6.858 1.00 0.88 H new ATOM 0 HA GLN A 7 -6.031 0.560 -7.198 1.00 1.04 H new ATOM 0 HB2 GLN A 7 -8.060 1.207 -9.324 1.00 1.89 H new ATOM 0 HB3 GLN A 7 -7.083 -0.235 -9.131 1.00 1.89 H new ATOM 0 HG2 GLN A 7 -8.465 -0.947 -7.204 1.00 2.27 H new ATOM 0 HG3 GLN A 7 -9.411 0.524 -7.312 1.00 2.27 H new ATOM 0 HE21 GLN A 7 -11.433 -0.356 -7.890 1.00 4.53 H new ATOM 0 HE22 GLN A 7 -11.704 -1.212 -9.412 1.00 4.53 H new ATOM 197 N THR A 13 -9.557 7.017 -2.780 1.00 0.71 N ATOM 198 CA THR A 13 -10.229 6.539 -1.587 1.00 0.64 C ATOM 199 C THR A 13 -9.139 6.302 -0.548 1.00 0.59 C ATOM 200 O THR A 13 -8.029 5.892 -0.907 1.00 0.62 O ATOM 201 CB THR A 13 -11.003 5.241 -1.873 1.00 0.85 C ATOM 202 OG1 THR A 13 -10.153 4.273 -2.450 1.00 1.03 O ATOM 203 CG2 THR A 13 -12.180 5.465 -2.826 1.00 0.94 C ATOM 0 HA THR A 13 -10.961 7.265 -1.233 1.00 0.64 H new ATOM 0 HB THR A 13 -11.385 4.895 -0.913 1.00 0.85 H new ATOM 0 HG1 THR A 13 -9.723 3.751 -1.741 1.00 1.03 H new ATOM 0 HG21 THR A 13 -12.695 4.520 -2.997 1.00 0.94 H new ATOM 0 HG22 THR A 13 -12.874 6.181 -2.386 1.00 0.94 H new ATOM 0 HG23 THR A 13 -11.811 5.854 -3.775 1.00 0.94 H new ATOM 211 N THR A 14 -9.453 6.577 0.717 1.00 0.62 N ATOM 212 CA THR A 14 -8.607 6.310 1.866 1.00 0.63 C ATOM 213 C THR A 14 -9.438 5.552 2.888 1.00 0.57 C ATOM 214 O THR A 14 -10.647 5.772 2.955 1.00 0.74 O ATOM 215 CB THR A 14 -8.131 7.629 2.490 1.00 0.81 C ATOM 216 OG1 THR A 14 -9.217 8.528 2.607 1.00 0.90 O ATOM 217 CG2 THR A 14 -7.047 8.313 1.660 1.00 0.93 C ATOM 0 H THR A 14 -10.341 7.009 0.974 1.00 0.62 H new ATOM 0 HA THR A 14 -7.736 5.731 1.560 1.00 0.63 H new ATOM 0 HB THR A 14 -7.717 7.377 3.466 1.00 0.81 H new ATOM 0 HG1 THR A 14 -8.906 9.367 3.007 1.00 0.90 H new ATOM 0 HG21 THR A 14 -6.747 9.241 2.147 1.00 0.93 H new ATOM 0 HG22 THR A 14 -6.184 7.653 1.574 1.00 0.93 H new ATOM 0 HG23 THR A 14 -7.435 8.534 0.666 1.00 0.93 H new ATOM 225 N LYS A 15 -8.795 4.729 3.719 1.00 0.56 N ATOM 226 CA LYS A 15 -9.418 4.089 4.855 1.00 0.52 C ATOM 227 C LYS A 15 -8.460 4.108 6.045 1.00 0.49 C ATOM 228 O LYS A 15 -7.264 4.359 5.870 1.00 0.59 O ATOM 229 CB LYS A 15 -9.889 2.688 4.454 1.00 0.61 C ATOM 230 CG LYS A 15 -8.859 1.740 3.821 1.00 2.44 C ATOM 231 CD LYS A 15 -7.781 1.250 4.799 1.00 3.90 C ATOM 232 CE LYS A 15 -7.004 0.046 4.251 1.00 5.27 C ATOM 233 NZ LYS A 15 -7.720 -1.231 4.462 1.00 5.58 N ATOM 0 H LYS A 15 -7.809 4.491 3.610 1.00 0.56 H new ATOM 0 HA LYS A 15 -10.307 4.633 5.174 1.00 0.52 H new ATOM 0 HB2 LYS A 15 -10.289 2.202 5.344 1.00 0.61 H new ATOM 0 HB3 LYS A 15 -10.716 2.801 3.753 1.00 0.61 H new ATOM 0 HG2 LYS A 15 -9.380 0.877 3.408 1.00 2.44 H new ATOM 0 HG3 LYS A 15 -8.375 2.249 2.988 1.00 2.44 H new ATOM 0 HD2 LYS A 15 -7.086 2.063 5.008 1.00 3.90 H new ATOM 0 HD3 LYS A 15 -8.248 0.978 5.745 1.00 3.90 H new ATOM 0 HE2 LYS A 15 -6.825 0.187 3.185 1.00 5.27 H new ATOM 0 HE3 LYS A 15 -6.028 -0.004 4.734 1.00 5.27 H new ATOM 0 HZ1 LYS A 15 -7.155 -2.014 4.075 1.00 5.58 H new ATOM 0 HZ2 LYS A 15 -7.869 -1.382 5.480 1.00 5.58 H new ATOM 0 HZ3 LYS A 15 -8.641 -1.197 3.979 1.00 5.58 H new ATOM 247 N SER A 16 -8.995 3.868 7.248 1.00 0.45 N ATOM 248 CA SER A 16 -8.213 3.818 8.476 1.00 0.43 C ATOM 249 C SER A 16 -7.689 2.401 8.725 1.00 0.72 C ATOM 250 O SER A 16 -8.258 1.431 8.226 1.00 1.12 O ATOM 251 CB SER A 16 -9.017 4.344 9.671 1.00 0.64 C ATOM 252 OG SER A 16 -8.146 4.603 10.759 1.00 0.73 O ATOM 0 H SER A 16 -9.991 3.703 7.391 1.00 0.45 H new ATOM 0 HA SER A 16 -7.351 4.475 8.357 1.00 0.43 H new ATOM 0 HB2 SER A 16 -9.546 5.255 9.392 1.00 0.64 H new ATOM 0 HB3 SER A 16 -9.772 3.614 9.963 1.00 0.64 H new ATOM 0 HG SER A 16 -7.234 4.730 10.425 1.00 0.73 H new ATOM 258 N CYS A 17 -6.589 2.303 9.472 1.00 0.62 N ATOM 259 CA CYS A 17 -5.891 1.073 9.832 1.00 0.95 C ATOM 260 C CYS A 17 -5.104 1.328 11.111 1.00 0.68 C ATOM 261 O CYS A 17 -4.966 2.488 11.511 1.00 0.64 O ATOM 262 CB CYS A 17 -5.001 0.600 8.698 1.00 1.37 C ATOM 263 SG CYS A 17 -5.840 -0.564 7.593 1.00 2.88 S ATOM 0 H CYS A 17 -6.137 3.129 9.864 1.00 0.62 H new ATOM 0 HA CYS A 17 -6.608 0.272 10.009 1.00 0.95 H new ATOM 0 HB2 CYS A 17 -4.663 1.462 8.123 1.00 1.37 H new ATOM 0 HB3 CYS A 17 -4.112 0.125 9.113 1.00 1.37 H new ATOM 268 N GLU A 20 -4.581 0.281 11.749 1.00 0.76 N ATOM 269 CA GLU A 20 -3.816 0.410 12.974 1.00 0.87 C ATOM 270 C GLU A 20 -2.324 0.586 12.676 1.00 0.72 C ATOM 271 O GLU A 20 -1.666 1.409 13.315 1.00 0.86 O ATOM 272 CB GLU A 20 -4.127 -0.772 13.899 1.00 1.30 C ATOM 273 CG GLU A 20 -3.814 -2.164 13.334 1.00 1.56 C ATOM 274 CD GLU A 20 -4.136 -3.227 14.373 1.00 2.83 C ATOM 275 OE1 GLU A 20 -5.336 -3.560 14.486 1.00 3.35 O ATOM 276 OE2 GLU A 20 -3.186 -3.651 15.065 1.00 4.11 O ATOM 0 H GLU A 20 -4.680 -0.681 11.424 1.00 0.76 H new ATOM 0 HA GLU A 20 -4.112 1.315 13.504 1.00 0.87 H new ATOM 0 HB2 GLU A 20 -3.566 -0.642 14.824 1.00 1.30 H new ATOM 0 HB3 GLU A 20 -5.185 -0.736 14.160 1.00 1.30 H new ATOM 0 HG2 GLU A 20 -4.397 -2.339 12.429 1.00 1.56 H new ATOM 0 HG3 GLU A 20 -2.763 -2.224 13.053 1.00 1.56 H new ATOM 283 N GLU A 21 -1.799 -0.157 11.698 1.00 0.57 N ATOM 284 CA GLU A 21 -0.381 -0.224 11.392 1.00 0.43 C ATOM 285 C GLU A 21 0.207 1.159 11.135 1.00 0.48 C ATOM 286 O GLU A 21 -0.428 2.033 10.546 1.00 0.63 O ATOM 287 CB GLU A 21 -0.108 -1.104 10.164 1.00 0.41 C ATOM 288 CG GLU A 21 -0.768 -2.492 10.202 1.00 0.88 C ATOM 289 CD GLU A 21 -2.145 -2.540 9.547 1.00 2.80 C ATOM 290 OE1 GLU A 21 -3.058 -1.855 10.064 1.00 4.29 O ATOM 291 OE2 GLU A 21 -2.252 -3.253 8.527 1.00 3.43 O ATOM 0 H GLU A 21 -2.369 -0.741 11.086 1.00 0.57 H new ATOM 0 HA GLU A 21 0.096 -0.663 12.268 1.00 0.43 H new ATOM 0 HB2 GLU A 21 -0.454 -0.578 9.274 1.00 0.41 H new ATOM 0 HB3 GLU A 21 0.969 -1.233 10.060 1.00 0.41 H new ATOM 0 HG2 GLU A 21 -0.114 -3.208 9.704 1.00 0.88 H new ATOM 0 HG3 GLU A 21 -0.859 -2.812 11.240 1.00 0.88 H new ATOM 298 N ASN A 22 1.470 1.327 11.518 1.00 0.49 N ATOM 299 CA ASN A 22 2.225 2.527 11.193 1.00 0.62 C ATOM 300 C ASN A 22 2.533 2.565 9.691 1.00 0.54 C ATOM 301 O ASN A 22 2.514 3.635 9.082 1.00 0.61 O ATOM 302 CB ASN A 22 3.507 2.596 12.028 1.00 0.87 C ATOM 303 CG ASN A 22 4.237 3.909 11.758 1.00 1.70 C ATOM 304 OD1 ASN A 22 4.764 4.118 10.675 1.00 3.11 O ATOM 305 ND2 ASN A 22 4.234 4.839 12.704 1.00 2.37 N ATOM 0 H ASN A 22 1.993 0.638 12.059 1.00 0.49 H new ATOM 0 HA ASN A 22 1.623 3.403 11.437 1.00 0.62 H new ATOM 0 HB2 ASN A 22 3.265 2.516 13.088 1.00 0.87 H new ATOM 0 HB3 ASN A 22 4.155 1.754 11.785 1.00 0.87 H new ATOM 0 HD21 ASN A 22 4.675 5.742 12.532 1.00 2.37 H new ATOM 0 HD22 ASN A 22 3.790 4.651 13.603 1.00 2.37 H new ATOM 312 N SER A 23 2.791 1.400 9.101 1.00 0.59 N ATOM 313 CA SER A 23 3.230 1.201 7.736 1.00 0.69 C ATOM 314 C SER A 23 2.043 1.195 6.778 1.00 0.60 C ATOM 315 O SER A 23 0.923 0.881 7.179 1.00 0.56 O ATOM 316 CB SER A 23 3.943 -0.161 7.695 1.00 0.80 C ATOM 317 OG SER A 23 3.812 -0.856 8.932 1.00 1.19 O ATOM 0 H SER A 23 2.690 0.518 9.602 1.00 0.59 H new ATOM 0 HA SER A 23 3.893 2.009 7.426 1.00 0.69 H new ATOM 0 HB2 SER A 23 3.527 -0.767 6.890 1.00 0.80 H new ATOM 0 HB3 SER A 23 4.999 -0.013 7.469 1.00 0.80 H new ATOM 0 HG SER A 23 4.274 -1.718 8.873 1.00 1.19 H new ATOM 323 N CYS A 24 2.295 1.530 5.510 1.00 0.58 N ATOM 324 CA CYS A 24 1.326 1.446 4.426 1.00 0.47 C ATOM 325 C CYS A 24 2.062 1.088 3.140 1.00 0.35 C ATOM 326 O CYS A 24 3.207 1.505 2.952 1.00 0.45 O ATOM 327 CB CYS A 24 0.562 2.764 4.262 1.00 0.59 C ATOM 328 SG CYS A 24 -0.440 3.240 5.688 1.00 1.04 S ATOM 0 H CYS A 24 3.205 1.876 5.206 1.00 0.58 H new ATOM 0 HA CYS A 24 0.592 0.674 4.659 1.00 0.47 H new ATOM 0 HB2 CYS A 24 1.278 3.560 4.057 1.00 0.59 H new ATOM 0 HB3 CYS A 24 -0.087 2.686 3.389 1.00 0.59 H new ATOM 333 N TYR A 25 1.400 0.315 2.273 1.00 0.40 N ATOM 334 CA TYR A 25 1.952 -0.287 1.070 1.00 0.44 C ATOM 335 C TYR A 25 1.293 0.243 -0.196 1.00 0.29 C ATOM 336 O TYR A 25 0.135 0.680 -0.185 1.00 0.33 O ATOM 337 CB TYR A 25 1.808 -1.816 1.119 1.00 0.73 C ATOM 338 CG TYR A 25 0.396 -2.363 0.989 1.00 0.85 C ATOM 339 CD1 TYR A 25 -0.199 -2.530 -0.278 1.00 1.90 C ATOM 340 CD2 TYR A 25 -0.277 -2.838 2.128 1.00 1.99 C ATOM 341 CE1 TYR A 25 -1.412 -3.228 -0.407 1.00 1.95 C ATOM 342 CE2 TYR A 25 -1.478 -3.559 1.997 1.00 2.16 C ATOM 343 CZ TYR A 25 -2.049 -3.752 0.731 1.00 1.27 C ATOM 344 OH TYR A 25 -3.196 -4.473 0.601 1.00 1.50 O ATOM 0 H TYR A 25 0.415 0.085 2.404 1.00 0.40 H new ATOM 0 HA TYR A 25 3.007 -0.016 1.038 1.00 0.44 H new ATOM 0 HB2 TYR A 25 2.415 -2.243 0.321 1.00 0.73 H new ATOM 0 HB3 TYR A 25 2.227 -2.169 2.061 1.00 0.73 H new ATOM 0 HD1 TYR A 25 0.280 -2.119 -1.155 1.00 1.90 H new ATOM 0 HD2 TYR A 25 0.130 -2.648 3.110 1.00 1.99 H new ATOM 0 HE1 TYR A 25 -1.856 -3.362 -1.383 1.00 1.95 H new ATOM 0 HE2 TYR A 25 -1.961 -3.965 2.874 1.00 2.16 H new ATOM 0 HH TYR A 25 -3.503 -4.761 1.486 1.00 1.50 H new ATOM 354 N LYS A 26 2.034 0.088 -1.298 1.00 0.29 N ATOM 355 CA LYS A 26 1.547 0.117 -2.662 1.00 0.29 C ATOM 356 C LYS A 26 2.108 -1.135 -3.346 1.00 0.28 C ATOM 357 O LYS A 26 3.311 -1.368 -3.257 1.00 0.33 O ATOM 358 CB LYS A 26 2.017 1.423 -3.310 1.00 0.45 C ATOM 359 CG LYS A 26 1.279 1.702 -4.621 1.00 0.82 C ATOM 360 CD LYS A 26 1.359 3.186 -4.983 1.00 1.51 C ATOM 361 CE LYS A 26 2.614 3.576 -5.770 1.00 1.40 C ATOM 362 NZ LYS A 26 2.629 5.034 -6.017 1.00 2.21 N ATOM 0 H LYS A 26 3.041 -0.069 -1.249 1.00 0.29 H new ATOM 0 HA LYS A 26 0.460 0.100 -2.740 1.00 0.29 H new ATOM 0 HB2 LYS A 26 1.857 2.250 -2.619 1.00 0.45 H new ATOM 0 HB3 LYS A 26 3.089 1.370 -3.500 1.00 0.45 H new ATOM 0 HG2 LYS A 26 1.712 1.104 -5.422 1.00 0.82 H new ATOM 0 HG3 LYS A 26 0.235 1.401 -4.527 1.00 0.82 H new ATOM 0 HD2 LYS A 26 0.479 3.453 -5.569 1.00 1.51 H new ATOM 0 HD3 LYS A 26 1.322 3.774 -4.066 1.00 1.51 H new ATOM 0 HE2 LYS A 26 3.506 3.285 -5.215 1.00 1.40 H new ATOM 0 HE3 LYS A 26 2.639 3.039 -6.718 1.00 1.40 H new ATOM 0 HZ1 LYS A 26 3.485 5.287 -6.551 1.00 2.21 H new ATOM 0 HZ2 LYS A 26 1.787 5.302 -6.565 1.00 2.21 H new ATOM 0 HZ3 LYS A 26 2.626 5.540 -5.108 1.00 2.21 H new ATOM 376 N LYS A 27 1.257 -1.960 -3.965 1.00 0.43 N ATOM 377 CA LYS A 27 1.628 -3.180 -4.683 1.00 0.48 C ATOM 378 C LYS A 27 1.260 -2.976 -6.146 1.00 0.51 C ATOM 379 O LYS A 27 0.253 -2.324 -6.416 1.00 0.55 O ATOM 380 CB LYS A 27 0.853 -4.375 -4.117 1.00 0.63 C ATOM 381 CG LYS A 27 1.397 -4.796 -2.752 1.00 2.05 C ATOM 382 CD LYS A 27 0.484 -5.872 -2.141 1.00 2.33 C ATOM 383 CE LYS A 27 0.849 -6.179 -0.682 1.00 4.29 C ATOM 384 NZ LYS A 27 2.222 -6.698 -0.534 1.00 5.61 N ATOM 0 H LYS A 27 0.252 -1.788 -3.979 1.00 0.43 H new ATOM 0 HA LYS A 27 2.694 -3.380 -4.575 1.00 0.48 H new ATOM 0 HB2 LYS A 27 -0.202 -4.116 -4.026 1.00 0.63 H new ATOM 0 HB3 LYS A 27 0.917 -5.214 -4.810 1.00 0.63 H new ATOM 0 HG2 LYS A 27 2.411 -5.182 -2.857 1.00 2.05 H new ATOM 0 HG3 LYS A 27 1.452 -3.932 -2.089 1.00 2.05 H new ATOM 0 HD2 LYS A 27 -0.553 -5.539 -2.192 1.00 2.33 H new ATOM 0 HD3 LYS A 27 0.555 -6.785 -2.732 1.00 2.33 H new ATOM 0 HE2 LYS A 27 0.742 -5.272 -0.087 1.00 4.29 H new ATOM 0 HE3 LYS A 27 0.145 -6.908 -0.282 1.00 4.29 H new ATOM 0 HZ1 LYS A 27 2.672 -6.258 0.294 1.00 5.61 H new ATOM 0 HZ2 LYS A 27 2.191 -7.729 -0.404 1.00 5.61 H new ATOM 0 HZ3 LYS A 27 2.772 -6.473 -1.387 1.00 5.61 H new ATOM 398 N TYR A 28 2.063 -3.465 -7.094 1.00 0.58 N ATOM 399 CA TYR A 28 1.875 -3.100 -8.482 1.00 0.57 C ATOM 400 C TYR A 28 2.408 -4.147 -9.452 1.00 0.60 C ATOM 401 O TYR A 28 3.408 -4.806 -9.169 1.00 0.76 O ATOM 402 CB TYR A 28 2.520 -1.735 -8.715 1.00 0.62 C ATOM 403 CG TYR A 28 3.827 -1.456 -7.994 1.00 0.74 C ATOM 404 CD1 TYR A 28 3.799 -0.806 -6.747 1.00 1.97 C ATOM 405 CD2 TYR A 28 5.059 -1.673 -8.636 1.00 1.63 C ATOM 406 CE1 TYR A 28 4.978 -0.285 -6.193 1.00 2.08 C ATOM 407 CE2 TYR A 28 6.247 -1.175 -8.067 1.00 1.58 C ATOM 408 CZ TYR A 28 6.201 -0.455 -6.860 1.00 0.96 C ATOM 409 OH TYR A 28 7.324 0.115 -6.345 1.00 1.24 O ATOM 0 H TYR A 28 2.837 -4.106 -6.920 1.00 0.58 H new ATOM 0 HA TYR A 28 0.805 -3.046 -8.683 1.00 0.57 H new ATOM 0 HB2 TYR A 28 2.693 -1.621 -9.785 1.00 0.62 H new ATOM 0 HB3 TYR A 28 1.803 -0.968 -8.424 1.00 0.62 H new ATOM 0 HD1 TYR A 28 2.865 -0.707 -6.213 1.00 1.97 H new ATOM 0 HD2 TYR A 28 5.094 -2.222 -9.566 1.00 1.63 H new ATOM 0 HE1 TYR A 28 4.944 0.247 -5.254 1.00 2.08 H new ATOM 0 HE2 TYR A 28 7.194 -1.346 -8.558 1.00 1.58 H new ATOM 0 HH TYR A 28 7.722 -0.487 -5.682 1.00 1.24 H new ATOM 419 N TRP A 29 1.735 -4.295 -10.598 1.00 0.49 N ATOM 420 CA TRP A 29 2.103 -5.259 -11.618 1.00 0.60 C ATOM 421 C TRP A 29 1.576 -4.824 -12.981 1.00 0.58 C ATOM 422 O TRP A 29 0.467 -4.302 -13.094 1.00 0.78 O ATOM 423 CB TRP A 29 1.565 -6.641 -11.254 1.00 0.71 C ATOM 424 CG TRP A 29 0.091 -6.739 -10.996 1.00 0.75 C ATOM 425 CD1 TRP A 29 -0.836 -7.081 -11.921 1.00 1.04 C ATOM 426 CD2 TRP A 29 -0.650 -6.509 -9.756 1.00 0.75 C ATOM 427 NE1 TRP A 29 -2.084 -7.117 -11.336 1.00 1.19 N ATOM 428 CE2 TRP A 29 -2.029 -6.783 -9.999 1.00 1.00 C ATOM 429 CE3 TRP A 29 -0.304 -6.107 -8.447 1.00 0.78 C ATOM 430 CZ2 TRP A 29 -3.004 -6.688 -8.994 1.00 1.13 C ATOM 431 CZ3 TRP A 29 -1.277 -5.981 -7.438 1.00 0.99 C ATOM 432 CH2 TRP A 29 -2.622 -6.284 -7.705 1.00 1.08 C ATOM 0 H TRP A 29 0.913 -3.740 -10.837 1.00 0.49 H new ATOM 0 HA TRP A 29 3.190 -5.310 -11.672 1.00 0.60 H new ATOM 0 HB2 TRP A 29 1.816 -7.328 -12.062 1.00 0.71 H new ATOM 0 HB3 TRP A 29 2.091 -6.988 -10.365 1.00 0.71 H new ATOM 0 HD1 TRP A 29 -0.629 -7.293 -12.960 1.00 1.04 H new ATOM 0 HE1 TRP A 29 -2.942 -7.361 -11.831 1.00 1.19 H new ATOM 0 HE3 TRP A 29 0.729 -5.892 -8.216 1.00 0.78 H new ATOM 0 HZ2 TRP A 29 -4.036 -6.923 -9.210 1.00 1.13 H new ATOM 0 HZ3 TRP A 29 -0.987 -5.649 -6.452 1.00 0.99 H new ATOM 0 HH2 TRP A 29 -3.360 -6.206 -6.921 1.00 1.08 H new ATOM 443 N ARG A 30 2.387 -5.064 -14.014 1.00 0.61 N ATOM 444 CA ARG A 30 2.057 -4.791 -15.398 1.00 0.70 C ATOM 445 C ARG A 30 0.763 -5.523 -15.762 1.00 0.95 C ATOM 446 O ARG A 30 0.589 -6.669 -15.348 1.00 1.21 O ATOM 447 CB ARG A 30 3.204 -5.248 -16.307 1.00 1.06 C ATOM 448 CG ARG A 30 4.603 -4.809 -15.836 1.00 2.03 C ATOM 449 CD ARG A 30 5.401 -5.956 -15.190 1.00 3.43 C ATOM 450 NE ARG A 30 6.000 -6.854 -16.193 1.00 4.07 N ATOM 451 CZ ARG A 30 7.179 -6.660 -16.811 1.00 4.35 C ATOM 452 NH1 ARG A 30 7.860 -5.524 -16.611 1.00 4.20 N ATOM 453 NH2 ARG A 30 7.673 -7.598 -17.627 1.00 5.57 N ATOM 0 H ARG A 30 3.317 -5.466 -13.898 1.00 0.61 H new ATOM 0 HA ARG A 30 1.912 -3.720 -15.536 1.00 0.70 H new ATOM 0 HB2 ARG A 30 3.183 -6.335 -16.379 1.00 1.06 H new ATOM 0 HB3 ARG A 30 3.033 -4.859 -17.311 1.00 1.06 H new ATOM 0 HG2 ARG A 30 5.162 -4.417 -16.686 1.00 2.03 H new ATOM 0 HG3 ARG A 30 4.501 -3.994 -15.119 1.00 2.03 H new ATOM 0 HD2 ARG A 30 6.189 -5.539 -14.562 1.00 3.43 H new ATOM 0 HD3 ARG A 30 4.744 -6.531 -14.537 1.00 3.43 H new ATOM 0 HE ARG A 30 5.476 -7.694 -16.440 1.00 4.07 H new ATOM 0 HH11 ARG A 30 7.485 -4.807 -15.990 1.00 4.20 H new ATOM 0 HH12 ARG A 30 8.754 -5.376 -17.079 1.00 4.20 H new ATOM 0 HH21 ARG A 30 7.155 -8.463 -17.782 1.00 5.57 H new ATOM 0 HH22 ARG A 30 8.567 -7.448 -18.094 1.00 5.57 H new ATOM 528 N THR A 35 0.076 -0.503 -15.654 1.00 1.47 N ATOM 529 CA THR A 35 0.254 -1.360 -14.503 1.00 1.03 C ATOM 530 C THR A 35 -0.951 -1.180 -13.577 1.00 0.92 C ATOM 531 O THR A 35 -1.440 -0.060 -13.419 1.00 1.25 O ATOM 532 CB THR A 35 1.599 -0.961 -13.873 1.00 1.49 C ATOM 533 OG1 THR A 35 1.950 -1.796 -12.792 1.00 2.37 O ATOM 534 CG2 THR A 35 1.664 0.501 -13.419 1.00 1.40 C ATOM 0 HA THR A 35 0.293 -2.423 -14.743 1.00 1.03 H new ATOM 0 HB THR A 35 2.320 -1.088 -14.680 1.00 1.49 H new ATOM 0 HG1 THR A 35 2.811 -1.509 -12.423 1.00 2.37 H new ATOM 0 HG21 THR A 35 2.643 0.704 -12.986 1.00 1.40 H new ATOM 0 HG22 THR A 35 1.503 1.155 -14.276 1.00 1.40 H new ATOM 0 HG23 THR A 35 0.892 0.685 -12.672 1.00 1.40 H new ATOM 542 N ILE A 36 -1.442 -2.267 -12.976 1.00 0.61 N ATOM 543 CA ILE A 36 -2.377 -2.165 -11.866 1.00 0.68 C ATOM 544 C ILE A 36 -1.574 -1.635 -10.685 1.00 0.65 C ATOM 545 O ILE A 36 -0.494 -2.162 -10.414 1.00 0.63 O ATOM 546 CB ILE A 36 -3.009 -3.533 -11.545 1.00 0.83 C ATOM 547 CG1 ILE A 36 -3.962 -4.002 -12.657 1.00 1.10 C ATOM 548 CG2 ILE A 36 -3.737 -3.534 -10.191 1.00 1.20 C ATOM 549 CD1 ILE A 36 -5.329 -3.308 -12.692 1.00 2.37 C ATOM 0 H ILE A 36 -1.205 -3.223 -13.243 1.00 0.61 H new ATOM 0 HA ILE A 36 -3.206 -1.499 -12.107 1.00 0.68 H new ATOM 0 HB ILE A 36 -2.181 -4.239 -11.484 1.00 0.83 H new ATOM 0 HG12 ILE A 36 -3.472 -3.850 -13.619 1.00 1.10 H new ATOM 0 HG13 ILE A 36 -4.121 -5.075 -12.546 1.00 1.10 H new ATOM 0 HG21 ILE A 36 -4.166 -4.519 -10.009 1.00 1.20 H new ATOM 0 HG22 ILE A 36 -3.029 -3.294 -9.397 1.00 1.20 H new ATOM 0 HG23 ILE A 36 -4.533 -2.789 -10.205 1.00 1.20 H new ATOM 0 HD11 ILE A 36 -5.922 -3.713 -13.512 1.00 2.37 H new ATOM 0 HD12 ILE A 36 -5.849 -3.480 -11.750 1.00 2.37 H new ATOM 0 HD13 ILE A 36 -5.190 -2.237 -12.839 1.00 2.37 H new ATOM 561 N ILE A 37 -2.085 -0.610 -9.993 1.00 0.74 N ATOM 562 CA ILE A 37 -1.503 -0.120 -8.751 1.00 0.78 C ATOM 563 C ILE A 37 -2.534 -0.328 -7.637 1.00 0.95 C ATOM 564 O ILE A 37 -3.527 0.397 -7.604 1.00 1.70 O ATOM 565 CB ILE A 37 -1.118 1.368 -8.870 1.00 1.18 C ATOM 566 CG1 ILE A 37 -0.266 1.756 -10.093 1.00 1.15 C ATOM 567 CG2 ILE A 37 -0.390 1.793 -7.592 1.00 1.57 C ATOM 568 CD1 ILE A 37 1.163 1.199 -10.112 1.00 1.85 C ATOM 0 H ILE A 37 -2.918 -0.099 -10.285 1.00 0.74 H new ATOM 0 HA ILE A 37 -0.588 -0.668 -8.526 1.00 0.78 H new ATOM 0 HB ILE A 37 -2.061 1.896 -9.013 1.00 1.18 H new ATOM 0 HG12 ILE A 37 -0.780 1.418 -10.993 1.00 1.15 H new ATOM 0 HG13 ILE A 37 -0.213 2.843 -10.146 1.00 1.15 H new ATOM 0 HG21 ILE A 37 -0.112 2.845 -7.664 1.00 1.57 H new ATOM 0 HG22 ILE A 37 -1.047 1.649 -6.734 1.00 1.57 H new ATOM 0 HG23 ILE A 37 0.508 1.188 -7.467 1.00 1.57 H new ATOM 0 HD11 ILE A 37 1.672 1.534 -11.016 1.00 1.85 H new ATOM 0 HD12 ILE A 37 1.705 1.557 -9.237 1.00 1.85 H new ATOM 0 HD13 ILE A 37 1.129 0.110 -10.097 1.00 1.85 H new ATOM 580 N GLU A 38 -2.298 -1.284 -6.735 1.00 0.44 N ATOM 581 CA GLU A 38 -3.106 -1.593 -5.556 1.00 0.47 C ATOM 582 C GLU A 38 -2.428 -1.006 -4.305 1.00 0.40 C ATOM 583 O GLU A 38 -1.235 -0.698 -4.348 1.00 0.47 O ATOM 584 CB GLU A 38 -3.253 -3.123 -5.484 1.00 0.57 C ATOM 585 CG GLU A 38 -4.022 -3.647 -4.264 1.00 0.89 C ATOM 586 CD GLU A 38 -5.433 -3.079 -4.203 1.00 2.55 C ATOM 587 OE1 GLU A 38 -5.544 -1.923 -3.737 1.00 3.97 O ATOM 588 OE2 GLU A 38 -6.355 -3.786 -4.656 1.00 3.38 O ATOM 0 H GLU A 38 -1.488 -1.899 -6.815 1.00 0.44 H new ATOM 0 HA GLU A 38 -4.099 -1.148 -5.615 1.00 0.47 H new ATOM 0 HB2 GLU A 38 -3.758 -3.467 -6.387 1.00 0.57 H new ATOM 0 HB3 GLU A 38 -2.258 -3.568 -5.486 1.00 0.57 H new ATOM 0 HG2 GLU A 38 -4.069 -4.735 -4.303 1.00 0.89 H new ATOM 0 HG3 GLU A 38 -3.484 -3.384 -3.354 1.00 0.89 H new ATOM 595 N ARG A 39 -3.177 -0.772 -3.219 1.00 0.50 N ATOM 596 CA ARG A 39 -2.762 0.031 -2.081 1.00 0.54 C ATOM 597 C ARG A 39 -3.384 -0.457 -0.778 1.00 0.68 C ATOM 598 O ARG A 39 -4.536 -0.881 -0.759 1.00 0.94 O ATOM 599 CB ARG A 39 -3.270 1.444 -2.323 1.00 0.63 C ATOM 600 CG ARG A 39 -2.538 2.115 -3.456 1.00 1.10 C ATOM 601 CD ARG A 39 -3.231 3.440 -3.686 1.00 1.07 C ATOM 602 NE ARG A 39 -2.583 4.075 -4.806 1.00 1.33 N ATOM 603 CZ ARG A 39 -2.747 3.780 -6.097 1.00 1.72 C ATOM 604 NH1 ARG A 39 -3.533 2.759 -6.448 1.00 2.31 N ATOM 605 NH2 ARG A 39 -2.118 4.543 -6.992 1.00 2.26 N ATOM 0 H ARG A 39 -4.117 -1.153 -3.114 1.00 0.50 H new ATOM 0 HA ARG A 39 -1.678 -0.028 -1.989 1.00 0.54 H new ATOM 0 HB2 ARG A 39 -4.336 1.414 -2.547 1.00 0.63 H new ATOM 0 HB3 ARG A 39 -3.152 2.034 -1.414 1.00 0.63 H new ATOM 0 HG2 ARG A 39 -1.488 2.264 -3.206 1.00 1.10 H new ATOM 0 HG3 ARG A 39 -2.567 1.500 -4.356 1.00 1.10 H new ATOM 0 HD2 ARG A 39 -4.291 3.289 -3.891 1.00 1.07 H new ATOM 0 HD3 ARG A 39 -3.164 4.068 -2.797 1.00 1.07 H new ATOM 0 HE ARG A 39 -1.931 4.829 -4.589 1.00 1.33 H new ATOM 0 HH11 ARG A 39 -4.005 2.209 -5.731 1.00 2.31 H new ATOM 0 HH12 ARG A 39 -3.661 2.530 -7.434 1.00 2.31 H new ATOM 0 HH21 ARG A 39 -1.536 5.321 -6.680 1.00 2.26 H new ATOM 0 HH22 ARG A 39 -2.219 4.349 -7.988 1.00 2.26 H new ATOM 619 N GLY A 40 -2.668 -0.313 0.341 1.00 0.64 N ATOM 620 CA GLY A 40 -3.285 -0.541 1.636 1.00 0.78 C ATOM 621 C GLY A 40 -2.364 -0.176 2.793 1.00 0.69 C ATOM 622 O GLY A 40 -1.320 0.440 2.602 1.00 0.56 O ATOM 0 H GLY A 40 -1.684 -0.046 0.371 1.00 0.64 H new ATOM 0 HA2 GLY A 40 -4.201 0.045 1.706 1.00 0.78 H new ATOM 0 HA3 GLY A 40 -3.570 -1.590 1.720 1.00 0.78 H new ATOM 626 N CYS A 41 -2.784 -0.559 3.997 1.00 0.78 N ATOM 627 CA CYS A 41 -2.129 -0.349 5.278 1.00 0.61 C ATOM 628 C CYS A 41 -1.304 -1.594 5.638 1.00 0.46 C ATOM 629 O CYS A 41 -1.534 -2.658 5.062 1.00 0.66 O ATOM 630 CB CYS A 41 -3.260 -0.091 6.268 1.00 0.69 C ATOM 631 SG CYS A 41 -4.284 -1.517 6.632 1.00 1.43 S ATOM 0 H CYS A 41 -3.663 -1.065 4.106 1.00 0.78 H new ATOM 0 HA CYS A 41 -1.431 0.488 5.275 1.00 0.61 H new ATOM 0 HB2 CYS A 41 -2.831 0.277 7.200 1.00 0.69 H new ATOM 0 HB3 CYS A 41 -3.895 0.703 5.874 1.00 0.69 H new ATOM 636 N GLY A 42 -0.306 -1.471 6.520 1.00 0.38 N ATOM 637 CA GLY A 42 0.633 -2.549 6.809 1.00 0.55 C ATOM 638 C GLY A 42 1.689 -2.671 5.700 1.00 0.58 C ATOM 639 O GLY A 42 1.733 -1.838 4.795 1.00 0.68 O ATOM 0 H GLY A 42 -0.130 -0.618 7.052 1.00 0.38 H new ATOM 0 HA2 GLY A 42 1.124 -2.362 7.764 1.00 0.55 H new ATOM 0 HA3 GLY A 42 0.093 -3.491 6.907 1.00 0.55 H new ATOM 643 N CYS A 43 2.556 -3.696 5.759 1.00 0.55 N ATOM 644 CA CYS A 43 3.572 -3.971 4.745 1.00 0.57 C ATOM 645 C CYS A 43 3.747 -5.480 4.500 1.00 0.62 C ATOM 646 O CYS A 43 4.849 -6.006 4.654 1.00 0.85 O ATOM 647 CB CYS A 43 4.901 -3.333 5.176 1.00 0.60 C ATOM 648 SG CYS A 43 5.055 -1.557 4.890 1.00 2.19 S ATOM 0 H CYS A 43 2.565 -4.365 6.529 1.00 0.55 H new ATOM 0 HA CYS A 43 3.244 -3.535 3.802 1.00 0.57 H new ATOM 0 HB2 CYS A 43 5.045 -3.524 6.240 1.00 0.60 H new ATOM 0 HB3 CYS A 43 5.711 -3.837 4.649 1.00 0.60 H new ATOM 653 N PRO A 44 2.694 -6.209 4.094 1.00 0.65 N ATOM 654 CA PRO A 44 2.845 -7.594 3.670 1.00 0.63 C ATOM 655 C PRO A 44 3.701 -7.669 2.395 1.00 0.66 C ATOM 656 O PRO A 44 3.744 -6.717 1.616 1.00 0.96 O ATOM 657 CB PRO A 44 1.419 -8.108 3.450 1.00 0.71 C ATOM 658 CG PRO A 44 0.618 -6.842 3.136 1.00 0.94 C ATOM 659 CD PRO A 44 1.317 -5.766 3.962 1.00 0.95 C ATOM 0 HA PRO A 44 3.362 -8.207 4.408 1.00 0.63 H new ATOM 0 HB2 PRO A 44 1.374 -8.824 2.629 1.00 0.71 H new ATOM 0 HB3 PRO A 44 1.035 -8.615 4.336 1.00 0.71 H new ATOM 0 HG2 PRO A 44 0.638 -6.608 2.072 1.00 0.94 H new ATOM 0 HG3 PRO A 44 -0.429 -6.949 3.419 1.00 0.94 H new ATOM 0 HD2 PRO A 44 1.263 -4.796 3.468 1.00 0.95 H new ATOM 0 HD3 PRO A 44 0.846 -5.653 4.939 1.00 0.95 H new ATOM 667 N LYS A 45 4.366 -8.803 2.164 1.00 0.56 N ATOM 668 CA LYS A 45 5.243 -9.050 1.022 1.00 0.57 C ATOM 669 C LYS A 45 4.416 -9.328 -0.247 1.00 0.76 C ATOM 670 O LYS A 45 3.193 -9.163 -0.260 1.00 1.24 O ATOM 671 CB LYS A 45 6.200 -10.192 1.436 1.00 0.68 C ATOM 672 CG LYS A 45 7.450 -10.514 0.596 1.00 0.79 C ATOM 673 CD LYS A 45 8.336 -9.334 0.146 1.00 2.63 C ATOM 674 CE LYS A 45 9.308 -8.803 1.215 1.00 3.51 C ATOM 675 NZ LYS A 45 8.640 -8.155 2.362 1.00 4.62 N ATOM 0 H LYS A 45 4.305 -9.604 2.793 1.00 0.56 H new ATOM 0 HA LYS A 45 5.845 -8.180 0.760 1.00 0.57 H new ATOM 0 HB2 LYS A 45 6.541 -9.973 2.448 1.00 0.68 H new ATOM 0 HB3 LYS A 45 5.606 -11.104 1.490 1.00 0.68 H new ATOM 0 HG2 LYS A 45 8.072 -11.200 1.170 1.00 0.79 H new ATOM 0 HG3 LYS A 45 7.125 -11.049 -0.297 1.00 0.79 H new ATOM 0 HD2 LYS A 45 8.913 -9.644 -0.725 1.00 2.63 H new ATOM 0 HD3 LYS A 45 7.690 -8.516 -0.174 1.00 2.63 H new ATOM 0 HE2 LYS A 45 9.917 -9.630 1.581 1.00 3.51 H new ATOM 0 HE3 LYS A 45 9.987 -8.088 0.751 1.00 3.51 H new ATOM 0 HZ1 LYS A 45 9.308 -7.513 2.835 1.00 4.62 H new ATOM 0 HZ2 LYS A 45 7.819 -7.613 2.025 1.00 4.62 H new ATOM 0 HZ3 LYS A 45 8.322 -8.882 3.035 1.00 4.62 H new ATOM 689 N VAL A 46 5.098 -9.698 -1.329 1.00 0.61 N ATOM 690 CA VAL A 46 4.532 -10.249 -2.561 1.00 0.71 C ATOM 691 C VAL A 46 5.503 -11.292 -3.120 1.00 0.72 C ATOM 692 O VAL A 46 6.657 -11.348 -2.698 1.00 0.75 O ATOM 693 CB VAL A 46 4.240 -9.164 -3.622 1.00 0.89 C ATOM 694 CG1 VAL A 46 2.772 -8.726 -3.577 1.00 1.73 C ATOM 695 CG2 VAL A 46 5.179 -7.957 -3.538 1.00 0.60 C ATOM 0 H VAL A 46 6.114 -9.618 -1.373 1.00 0.61 H new ATOM 0 HA VAL A 46 3.573 -10.707 -2.319 1.00 0.71 H new ATOM 0 HB VAL A 46 4.435 -9.630 -4.588 1.00 0.89 H new ATOM 0 HG11 VAL A 46 2.597 -7.962 -4.335 1.00 1.73 H new ATOM 0 HG12 VAL A 46 2.130 -9.585 -3.772 1.00 1.73 H new ATOM 0 HG13 VAL A 46 2.544 -8.319 -2.592 1.00 1.73 H new ATOM 0 HG21 VAL A 46 4.916 -7.236 -4.312 1.00 0.60 H new ATOM 0 HG22 VAL A 46 5.083 -7.489 -2.558 1.00 0.60 H new ATOM 0 HG23 VAL A 46 6.208 -8.286 -3.683 1.00 0.60 H new ATOM 705 N LYS A 47 5.024 -12.108 -4.060 1.00 0.91 N ATOM 706 CA LYS A 47 5.857 -13.002 -4.856 1.00 1.04 C ATOM 707 C LYS A 47 6.644 -12.139 -5.860 1.00 0.79 C ATOM 708 O LYS A 47 6.262 -10.991 -6.083 1.00 0.61 O ATOM 709 CB LYS A 47 4.955 -14.032 -5.554 1.00 1.36 C ATOM 710 CG LYS A 47 3.903 -14.641 -4.616 1.00 2.02 C ATOM 711 CD LYS A 47 3.177 -15.788 -5.333 1.00 2.72 C ATOM 712 CE LYS A 47 1.941 -16.279 -4.564 1.00 3.16 C ATOM 713 NZ LYS A 47 2.270 -16.784 -3.214 1.00 4.16 N ATOM 0 H LYS A 47 4.032 -12.165 -4.291 1.00 0.91 H new ATOM 0 HA LYS A 47 6.567 -13.554 -4.241 1.00 1.04 H new ATOM 0 HB2 LYS A 47 4.451 -13.555 -6.395 1.00 1.36 H new ATOM 0 HB3 LYS A 47 5.574 -14.830 -5.964 1.00 1.36 H new ATOM 0 HG2 LYS A 47 4.380 -15.010 -3.708 1.00 2.02 H new ATOM 0 HG3 LYS A 47 3.187 -13.878 -4.312 1.00 2.02 H new ATOM 0 HD2 LYS A 47 2.874 -15.456 -6.326 1.00 2.72 H new ATOM 0 HD3 LYS A 47 3.868 -16.620 -5.472 1.00 2.72 H new ATOM 0 HE2 LYS A 47 1.225 -15.462 -4.477 1.00 3.16 H new ATOM 0 HE3 LYS A 47 1.454 -17.070 -5.134 1.00 3.16 H new ATOM 0 HZ1 LYS A 47 1.405 -17.133 -2.754 1.00 4.16 H new ATOM 0 HZ2 LYS A 47 2.958 -17.560 -3.292 1.00 4.16 H new ATOM 0 HZ3 LYS A 47 2.678 -16.015 -2.646 1.00 4.16 H new ATOM 727 N PRO A 48 7.736 -12.636 -6.464 1.00 0.91 N ATOM 728 CA PRO A 48 8.536 -11.826 -7.364 1.00 0.78 C ATOM 729 C PRO A 48 7.754 -11.531 -8.650 1.00 0.64 C ATOM 730 O PRO A 48 6.702 -12.115 -8.904 1.00 0.71 O ATOM 731 CB PRO A 48 9.825 -12.618 -7.606 1.00 1.11 C ATOM 732 CG PRO A 48 9.409 -14.071 -7.383 1.00 1.37 C ATOM 733 CD PRO A 48 8.263 -13.986 -6.370 1.00 1.29 C ATOM 0 HA PRO A 48 8.779 -10.849 -6.947 1.00 0.78 H new ATOM 0 HB2 PRO A 48 10.207 -12.462 -8.615 1.00 1.11 H new ATOM 0 HB3 PRO A 48 10.614 -12.318 -6.917 1.00 1.11 H new ATOM 0 HG2 PRO A 48 9.084 -14.539 -8.312 1.00 1.37 H new ATOM 0 HG3 PRO A 48 10.237 -14.667 -6.998 1.00 1.37 H new ATOM 0 HD2 PRO A 48 7.490 -14.722 -6.594 1.00 1.29 H new ATOM 0 HD3 PRO A 48 8.619 -14.195 -5.361 1.00 1.29 H new ATOM 741 N GLY A 49 8.229 -10.561 -9.434 1.00 0.54 N ATOM 742 CA GLY A 49 7.588 -10.055 -10.625 1.00 0.48 C ATOM 743 C GLY A 49 6.584 -8.966 -10.261 1.00 0.48 C ATOM 744 O GLY A 49 6.629 -7.864 -10.803 1.00 1.35 O ATOM 0 H GLY A 49 9.113 -10.092 -9.237 1.00 0.54 H new ATOM 0 HA2 GLY A 49 8.337 -9.655 -11.308 1.00 0.48 H new ATOM 0 HA3 GLY A 49 7.082 -10.867 -11.147 1.00 0.48 H new ATOM 748 N VAL A 50 5.766 -9.243 -9.244 1.00 0.73 N ATOM 749 CA VAL A 50 4.892 -8.251 -8.635 1.00 0.68 C ATOM 750 C VAL A 50 5.741 -7.287 -7.799 1.00 0.67 C ATOM 751 O VAL A 50 6.486 -7.707 -6.915 1.00 0.76 O ATOM 752 CB VAL A 50 3.803 -8.925 -7.787 1.00 0.72 C ATOM 753 CG1 VAL A 50 2.860 -7.853 -7.228 1.00 0.74 C ATOM 754 CG2 VAL A 50 2.991 -9.934 -8.608 1.00 0.85 C ATOM 0 H VAL A 50 5.694 -10.168 -8.821 1.00 0.73 H new ATOM 0 HA VAL A 50 4.381 -7.687 -9.415 1.00 0.68 H new ATOM 0 HB VAL A 50 4.292 -9.464 -6.975 1.00 0.72 H new ATOM 0 HG11 VAL A 50 2.086 -8.328 -6.626 1.00 0.74 H new ATOM 0 HG12 VAL A 50 3.426 -7.158 -6.609 1.00 0.74 H new ATOM 0 HG13 VAL A 50 2.397 -7.310 -8.052 1.00 0.74 H new ATOM 0 HG21 VAL A 50 2.230 -10.390 -7.974 1.00 0.85 H new ATOM 0 HG22 VAL A 50 2.510 -9.422 -9.441 1.00 0.85 H new ATOM 0 HG23 VAL A 50 3.655 -10.708 -8.993 1.00 0.85 H new ATOM 764 N GLY A 51 5.668 -5.990 -8.125 1.00 0.68 N ATOM 765 CA GLY A 51 6.394 -4.941 -7.462 1.00 0.65 C ATOM 766 C GLY A 51 5.663 -4.449 -6.222 1.00 0.50 C ATOM 767 O GLY A 51 4.467 -4.688 -6.037 1.00 0.54 O ATOM 0 H GLY A 51 5.078 -5.649 -8.884 1.00 0.68 H new ATOM 0 HA2 GLY A 51 7.383 -5.304 -7.182 1.00 0.65 H new ATOM 0 HA3 GLY A 51 6.543 -4.110 -8.151 1.00 0.65 H new ATOM 771 N ILE A 52 6.404 -3.726 -5.385 1.00 0.40 N ATOM 772 CA ILE A 52 5.941 -3.211 -4.108 1.00 0.27 C ATOM 773 C ILE A 52 6.731 -1.956 -3.745 1.00 0.35 C ATOM 774 O ILE A 52 7.915 -1.857 -4.062 1.00 0.44 O ATOM 775 CB ILE A 52 6.048 -4.297 -3.014 1.00 0.36 C ATOM 776 CG1 ILE A 52 5.433 -3.798 -1.691 1.00 0.55 C ATOM 777 CG2 ILE A 52 7.496 -4.768 -2.806 1.00 0.54 C ATOM 778 CD1 ILE A 52 5.400 -4.858 -0.588 1.00 1.37 C ATOM 0 H ILE A 52 7.372 -3.477 -5.587 1.00 0.40 H new ATOM 0 HA ILE A 52 4.889 -2.938 -4.186 1.00 0.27 H new ATOM 0 HB ILE A 52 5.479 -5.161 -3.357 1.00 0.36 H new ATOM 0 HG12 ILE A 52 6.002 -2.937 -1.338 1.00 0.55 H new ATOM 0 HG13 ILE A 52 4.417 -3.453 -1.881 1.00 0.55 H new ATOM 0 HG21 ILE A 52 7.522 -5.531 -2.028 1.00 0.54 H new ATOM 0 HG22 ILE A 52 7.880 -5.185 -3.737 1.00 0.54 H new ATOM 0 HG23 ILE A 52 8.114 -3.922 -2.505 1.00 0.54 H new ATOM 0 HD11 ILE A 52 4.954 -4.433 0.311 1.00 1.37 H new ATOM 0 HD12 ILE A 52 4.807 -5.710 -0.920 1.00 1.37 H new ATOM 0 HD13 ILE A 52 6.416 -5.187 -0.369 1.00 1.37 H new ATOM 790 N HIS A 53 6.079 -1.023 -3.050 1.00 0.47 N ATOM 791 CA HIS A 53 6.707 0.029 -2.272 1.00 0.52 C ATOM 792 C HIS A 53 5.990 0.067 -0.926 1.00 0.40 C ATOM 793 O HIS A 53 4.804 -0.256 -0.862 1.00 0.47 O ATOM 794 CB HIS A 53 6.562 1.375 -2.990 1.00 0.63 C ATOM 795 CG HIS A 53 7.247 2.515 -2.273 1.00 1.07 C ATOM 796 ND1 HIS A 53 6.630 3.459 -1.468 1.00 2.47 N ATOM 797 CD2 HIS A 53 8.593 2.759 -2.259 1.00 1.89 C ATOM 798 CE1 HIS A 53 7.589 4.276 -0.995 1.00 2.70 C ATOM 799 NE2 HIS A 53 8.788 3.861 -1.448 1.00 2.29 N ATOM 0 H HIS A 53 5.060 -0.984 -3.017 1.00 0.47 H new ATOM 0 HA HIS A 53 7.772 -0.162 -2.141 1.00 0.52 H new ATOM 0 HB2 HIS A 53 6.974 1.288 -3.995 1.00 0.63 H new ATOM 0 HB3 HIS A 53 5.503 1.608 -3.099 1.00 0.63 H new ATOM 0 HD2 HIS A 53 9.355 2.199 -2.780 1.00 1.89 H new ATOM 0 HE1 HIS A 53 7.424 5.129 -0.354 1.00 2.70 H new ATOM 0 HE2 HIS A 53 9.688 4.288 -1.229 1.00 2.29 H new ATOM 808 N CYS A 54 6.682 0.500 0.131 1.00 0.54 N ATOM 809 CA CYS A 54 6.058 0.816 1.410 1.00 0.53 C ATOM 810 C CYS A 54 6.531 2.175 1.891 1.00 0.57 C ATOM 811 O CYS A 54 7.527 2.703 1.395 1.00 0.68 O ATOM 812 CB CYS A 54 6.332 -0.247 2.478 1.00 0.62 C ATOM 813 SG CYS A 54 4.910 -1.291 2.839 1.00 1.64 S ATOM 0 H CYS A 54 7.692 0.640 0.120 1.00 0.54 H new ATOM 0 HA CYS A 54 4.980 0.834 1.249 1.00 0.53 H new ATOM 0 HB2 CYS A 54 7.159 -0.876 2.149 1.00 0.62 H new ATOM 0 HB3 CYS A 54 6.652 0.246 3.396 1.00 0.62 H new ATOM 818 N CYS A 55 5.797 2.732 2.849 1.00 0.48 N ATOM 819 CA CYS A 55 6.047 4.017 3.465 1.00 0.49 C ATOM 820 C CYS A 55 5.318 4.054 4.802 1.00 0.40 C ATOM 821 O CYS A 55 4.535 3.153 5.107 1.00 0.42 O ATOM 822 CB CYS A 55 5.639 5.152 2.525 1.00 0.57 C ATOM 823 SG CYS A 55 3.990 5.076 1.777 1.00 0.55 S ATOM 0 H CYS A 55 4.972 2.271 3.231 1.00 0.48 H new ATOM 0 HA CYS A 55 7.111 4.158 3.654 1.00 0.49 H new ATOM 0 HB2 CYS A 55 5.713 6.088 3.078 1.00 0.57 H new ATOM 0 HB3 CYS A 55 6.371 5.199 1.719 1.00 0.57 H new ATOM 828 N GLN A 56 5.649 5.046 5.632 1.00 0.49 N ATOM 829 CA GLN A 56 5.309 5.068 7.052 1.00 0.48 C ATOM 830 C GLN A 56 4.694 6.415 7.429 1.00 0.49 C ATOM 831 O GLN A 56 5.074 7.036 8.425 1.00 0.66 O ATOM 832 CB GLN A 56 6.565 4.767 7.887 1.00 0.60 C ATOM 833 CG GLN A 56 7.191 3.407 7.541 1.00 1.84 C ATOM 834 CD GLN A 56 8.377 3.074 8.445 1.00 2.17 C ATOM 835 OE1 GLN A 56 8.363 3.356 9.637 1.00 2.87 O ATOM 836 NE2 GLN A 56 9.423 2.465 7.891 1.00 3.32 N ATOM 0 H GLN A 56 6.169 5.869 5.329 1.00 0.49 H new ATOM 0 HA GLN A 56 4.566 4.298 7.262 1.00 0.48 H new ATOM 0 HB2 GLN A 56 7.302 5.554 7.725 1.00 0.60 H new ATOM 0 HB3 GLN A 56 6.306 4.785 8.946 1.00 0.60 H new ATOM 0 HG2 GLN A 56 6.435 2.627 7.633 1.00 1.84 H new ATOM 0 HG3 GLN A 56 7.519 3.413 6.501 1.00 1.84 H new ATOM 0 HE21 GLN A 56 9.414 2.239 6.896 1.00 3.32 H new ATOM 0 HE22 GLN A 56 10.234 2.224 8.461 1.00 3.32 H new ATOM 845 N SER A 57 3.723 6.888 6.647 1.00 0.54 N ATOM 846 CA SER A 57 3.085 8.175 6.901 1.00 0.49 C ATOM 847 C SER A 57 1.651 8.180 6.377 1.00 0.51 C ATOM 848 O SER A 57 1.291 7.393 5.500 1.00 0.59 O ATOM 849 CB SER A 57 3.921 9.332 6.332 1.00 0.48 C ATOM 850 OG SER A 57 5.284 9.193 6.691 1.00 1.40 O ATOM 0 H SER A 57 3.362 6.395 5.830 1.00 0.54 H new ATOM 0 HA SER A 57 3.034 8.328 7.979 1.00 0.49 H new ATOM 0 HB2 SER A 57 3.827 9.355 5.246 1.00 0.48 H new ATOM 0 HB3 SER A 57 3.537 10.282 6.705 1.00 0.48 H new ATOM 0 HG SER A 57 5.798 9.939 6.317 1.00 1.40 H new ATOM 856 N ASP A 58 0.820 9.038 6.960 1.00 0.52 N ATOM 857 CA ASP A 58 -0.604 9.085 6.680 1.00 0.52 C ATOM 858 C ASP A 58 -0.799 9.503 5.230 1.00 0.57 C ATOM 859 O ASP A 58 -0.180 10.464 4.776 1.00 0.68 O ATOM 860 CB ASP A 58 -1.298 10.019 7.682 1.00 0.52 C ATOM 861 CG ASP A 58 -0.745 9.761 9.073 1.00 1.66 C ATOM 862 OD1 ASP A 58 0.357 10.285 9.345 1.00 2.88 O ATOM 863 OD2 ASP A 58 -1.266 8.859 9.762 1.00 2.70 O ATOM 0 H ASP A 58 1.124 9.727 7.648 1.00 0.52 H new ATOM 0 HA ASP A 58 -1.065 8.105 6.804 1.00 0.52 H new ATOM 0 HB2 ASP A 58 -1.135 11.059 7.400 1.00 0.52 H new ATOM 0 HB3 ASP A 58 -2.375 9.850 7.669 1.00 0.52 H new ATOM 868 N LYS A 59 -1.624 8.752 4.497 1.00 0.55 N ATOM 869 CA LYS A 59 -1.893 9.004 3.086 1.00 0.58 C ATOM 870 C LYS A 59 -0.599 9.043 2.248 1.00 0.57 C ATOM 871 O LYS A 59 -0.532 9.750 1.249 1.00 0.75 O ATOM 872 CB LYS A 59 -2.718 10.297 2.953 1.00 0.70 C ATOM 873 CG LYS A 59 -4.045 10.239 3.729 1.00 0.93 C ATOM 874 CD LYS A 59 -4.621 11.654 3.853 1.00 1.09 C ATOM 875 CE LYS A 59 -5.991 11.651 4.548 1.00 2.03 C ATOM 876 NZ LYS A 59 -6.489 13.023 4.780 1.00 2.78 N ATOM 0 H LYS A 59 -2.126 7.947 4.872 1.00 0.55 H new ATOM 0 HA LYS A 59 -2.476 8.176 2.682 1.00 0.58 H new ATOM 0 HB2 LYS A 59 -2.127 11.139 3.315 1.00 0.70 H new ATOM 0 HB3 LYS A 59 -2.926 10.483 1.899 1.00 0.70 H new ATOM 0 HG2 LYS A 59 -4.753 9.590 3.214 1.00 0.93 H new ATOM 0 HG3 LYS A 59 -3.883 9.812 4.719 1.00 0.93 H new ATOM 0 HD2 LYS A 59 -3.929 12.281 4.416 1.00 1.09 H new ATOM 0 HD3 LYS A 59 -4.717 12.096 2.861 1.00 1.09 H new ATOM 0 HE2 LYS A 59 -6.708 11.102 3.937 1.00 2.03 H new ATOM 0 HE3 LYS A 59 -5.915 11.126 5.500 1.00 2.03 H new ATOM 0 HZ1 LYS A 59 -7.415 12.981 5.251 1.00 2.78 H new ATOM 0 HZ2 LYS A 59 -5.817 13.539 5.383 1.00 2.78 H new ATOM 0 HZ3 LYS A 59 -6.585 13.516 3.869 1.00 2.78 H new ATOM 890 N CYS A 60 0.427 8.268 2.617 1.00 0.52 N ATOM 891 CA CYS A 60 1.680 8.243 1.861 1.00 0.52 C ATOM 892 C CYS A 60 1.543 7.443 0.559 1.00 0.59 C ATOM 893 O CYS A 60 2.133 7.781 -0.467 1.00 0.75 O ATOM 894 CB CYS A 60 2.814 7.715 2.749 1.00 0.49 C ATOM 895 SG CYS A 60 2.766 5.959 3.194 1.00 0.48 S ATOM 0 H CYS A 60 0.413 7.653 3.431 1.00 0.52 H new ATOM 0 HA CYS A 60 1.928 9.262 1.565 1.00 0.52 H new ATOM 0 HB2 CYS A 60 3.759 7.910 2.242 1.00 0.49 H new ATOM 0 HB3 CYS A 60 2.821 8.297 3.670 1.00 0.49 H new ATOM 900 N ASN A 61 0.768 6.361 0.584 1.00 0.52 N ATOM 901 CA ASN A 61 0.741 5.335 -0.450 1.00 0.51 C ATOM 902 C ASN A 61 -0.208 5.682 -1.613 1.00 0.68 C ATOM 903 O ASN A 61 -1.088 4.892 -1.933 1.00 0.93 O ATOM 904 CB ASN A 61 0.391 3.991 0.218 1.00 0.40 C ATOM 905 CG ASN A 61 -1.039 3.945 0.758 1.00 0.37 C ATOM 906 OD1 ASN A 61 -1.565 4.952 1.234 1.00 0.45 O ATOM 907 ND2 ASN A 61 -1.670 2.779 0.695 1.00 0.34 N ATOM 0 H ASN A 61 0.122 6.170 1.350 1.00 0.52 H new ATOM 0 HA ASN A 61 1.725 5.267 -0.913 1.00 0.51 H new ATOM 0 HB2 ASN A 61 0.526 3.186 -0.505 1.00 0.40 H new ATOM 0 HB3 ASN A 61 1.088 3.806 1.035 1.00 0.40 H new ATOM 0 HD21 ASN A 61 -2.623 2.695 1.048 1.00 0.34 H new ATOM 0 HD22 ASN A 61 -1.202 1.967 0.294 1.00 0.34 H new ATOM 914 N TYR A 62 -0.033 6.847 -2.250 1.00 0.73 N ATOM 915 CA TYR A 62 -0.948 7.354 -3.287 1.00 0.91 C ATOM 916 C TYR A 62 -0.929 6.559 -4.599 1.00 1.35 C ATOM 917 O TYR A 62 -1.897 6.646 -5.351 1.00 2.60 O ATOM 918 CB TYR A 62 -0.603 8.803 -3.636 1.00 0.96 C ATOM 919 CG TYR A 62 -1.636 9.618 -4.401 1.00 1.17 C ATOM 920 CD1 TYR A 62 -3.012 9.532 -4.115 1.00 2.01 C ATOM 921 CD2 TYR A 62 -1.194 10.489 -5.415 1.00 2.43 C ATOM 922 CE1 TYR A 62 -3.940 10.270 -4.869 1.00 2.27 C ATOM 923 CE2 TYR A 62 -2.120 11.234 -6.161 1.00 2.66 C ATOM 924 CZ TYR A 62 -3.492 11.126 -5.889 1.00 1.90 C ATOM 925 OH TYR A 62 -4.382 11.838 -6.637 1.00 2.33 O ATOM 0 H TYR A 62 0.752 7.470 -2.061 1.00 0.73 H new ATOM 0 HA TYR A 62 -1.941 7.256 -2.849 1.00 0.91 H new ATOM 0 HB2 TYR A 62 -0.385 9.328 -2.706 1.00 0.96 H new ATOM 0 HB3 TYR A 62 0.317 8.796 -4.221 1.00 0.96 H new ATOM 0 HD1 TYR A 62 -3.356 8.896 -3.313 1.00 2.01 H new ATOM 0 HD2 TYR A 62 -0.138 10.584 -5.620 1.00 2.43 H new ATOM 0 HE1 TYR A 62 -4.997 10.179 -4.665 1.00 2.27 H new ATOM 0 HE2 TYR A 62 -1.776 11.891 -6.946 1.00 2.66 H new ATOM 0 HH TYR A 62 -3.897 12.378 -7.295 1.00 2.33 H new