USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 263 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 4 THR OG1 : rot -144:sc= 1.78 USER MOD Set 1.2: A 7 GLN : amide:sc= 1.36 K(o=3.1,f=-2.6) USER MOD Set 2.1: A 3 MET CE :methyl -165:sc= -0.155 (180deg=-0.573) USER MOD Set 2.2: A 11 SER OG : rot 76:sc= 1.18 USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -173:sc= -0.16 (180deg=-0.216) USER MOD Single : A 14 HIS : no HD1:sc= -0.77 K(o=-0.77,f=-2.4!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0944 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 1.25 K(o=1.2,f=-0.47) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 180:sc= -0.626 (180deg=-0.626) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -82:sc= 0.944 USER MOD Single : A 33 THR OG1 : rot -67:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -9.993 2.938 12.524 1.00 5.57 N ATOM 2 CA ASP A 1 -9.383 1.995 11.578 1.00 4.65 C ATOM 3 C ASP A 1 -7.876 2.008 11.803 1.00 3.42 C ATOM 4 O ASP A 1 -7.271 3.042 11.533 1.00 3.75 O ATOM 5 CB ASP A 1 -9.731 2.390 10.144 1.00 5.72 C ATOM 6 CG ASP A 1 -9.215 1.394 9.141 1.00 6.15 C ATOM 7 OD1 ASP A 1 -9.333 0.182 9.409 1.00 6.40 O ATOM 8 OD2 ASP A 1 -8.877 1.842 8.024 1.00 6.91 O ATOM 0 H1 ASP A 1 -11.024 2.947 12.389 1.00 5.57 H new ATOM 0 H2 ASP A 1 -9.773 2.644 13.497 1.00 5.57 H new ATOM 0 H3 ASP A 1 -9.614 3.892 12.356 1.00 5.57 H new ATOM 0 HA ASP A 1 -9.766 0.988 11.741 1.00 4.65 H new ATOM 0 HB2 ASP A 1 -10.813 2.476 10.045 1.00 5.72 H new ATOM 0 HB3 ASP A 1 -9.312 3.372 9.927 1.00 5.72 H new ATOM 15 N PRO A 2 -7.296 0.953 12.398 1.00 2.29 N ATOM 16 CA PRO A 2 -5.946 0.991 12.936 1.00 1.37 C ATOM 17 C PRO A 2 -4.923 1.099 11.816 1.00 1.30 C ATOM 18 O PRO A 2 -5.240 0.760 10.679 1.00 2.27 O ATOM 19 CB PRO A 2 -5.782 -0.311 13.721 1.00 1.30 C ATOM 20 CG PRO A 2 -6.747 -1.273 13.027 1.00 1.97 C ATOM 21 CD PRO A 2 -7.893 -0.358 12.594 1.00 2.41 C ATOM 0 HA PRO A 2 -5.786 1.860 13.575 1.00 1.37 H new ATOM 0 HB2 PRO A 2 -4.756 -0.676 13.683 1.00 1.30 H new ATOM 0 HB3 PRO A 2 -6.034 -0.179 14.773 1.00 1.30 H new ATOM 0 HG2 PRO A 2 -6.281 -1.767 12.174 1.00 1.97 H new ATOM 0 HG3 PRO A 2 -7.090 -2.057 13.702 1.00 1.97 H new ATOM 0 HD2 PRO A 2 -8.356 -0.719 11.676 1.00 2.41 H new ATOM 0 HD3 PRO A 2 -8.674 -0.323 13.353 1.00 2.41 H new ATOM 29 N MET A 3 -3.703 1.545 12.140 1.00 0.88 N ATOM 30 CA MET A 3 -2.648 1.726 11.155 1.00 0.66 C ATOM 31 C MET A 3 -3.143 2.744 10.117 1.00 0.66 C ATOM 32 O MET A 3 -4.178 3.391 10.300 1.00 1.44 O ATOM 33 CB MET A 3 -2.265 0.327 10.640 1.00 0.89 C ATOM 34 CG MET A 3 -0.917 0.148 9.940 1.00 1.11 C ATOM 35 SD MET A 3 -0.382 -1.590 9.935 1.00 1.72 S ATOM 36 CE MET A 3 0.985 -1.623 8.756 1.00 1.48 C ATOM 0 H MET A 3 -3.427 1.788 13.092 1.00 0.88 H new ATOM 0 HA MET A 3 -1.723 2.155 11.541 1.00 0.66 H new ATOM 0 HB2 MET A 3 -2.291 -0.357 11.489 1.00 0.89 H new ATOM 0 HB3 MET A 3 -3.043 0.005 9.948 1.00 0.89 H new ATOM 0 HG2 MET A 3 -0.990 0.508 8.914 1.00 1.11 H new ATOM 0 HG3 MET A 3 -0.165 0.758 10.440 1.00 1.11 H new ATOM 0 HE1 MET A 3 1.203 -2.655 8.480 1.00 1.48 H new ATOM 0 HE2 MET A 3 0.710 -1.059 7.864 1.00 1.48 H new ATOM 0 HE3 MET A 3 1.868 -1.175 9.211 1.00 1.48 H new ATOM 46 N THR A 4 -2.351 2.989 9.087 1.00 0.66 N ATOM 47 CA THR A 4 -2.581 4.051 8.137 1.00 0.52 C ATOM 48 C THR A 4 -2.276 3.546 6.737 1.00 0.39 C ATOM 49 O THR A 4 -1.565 2.555 6.553 1.00 0.37 O ATOM 50 CB THR A 4 -1.700 5.242 8.524 1.00 0.54 C ATOM 51 OG1 THR A 4 -0.353 4.891 8.351 1.00 0.62 O ATOM 52 CG2 THR A 4 -1.876 5.641 9.988 1.00 0.80 C ATOM 0 H THR A 4 -1.514 2.441 8.888 1.00 0.66 H new ATOM 0 HA THR A 4 -3.622 4.374 8.149 1.00 0.52 H new ATOM 0 HB THR A 4 -1.994 6.078 7.889 1.00 0.54 H new ATOM 0 HG1 THR A 4 0.188 5.316 9.049 1.00 0.62 H new ATOM 0 HG21 THR A 4 -1.231 6.490 10.214 1.00 0.80 H new ATOM 0 HG22 THR A 4 -2.915 5.917 10.167 1.00 0.80 H new ATOM 0 HG23 THR A 4 -1.608 4.801 10.629 1.00 0.80 H new ATOM 60 N CYS A 5 -2.818 4.247 5.748 1.00 0.36 N ATOM 61 CA CYS A 5 -2.468 4.077 4.355 1.00 0.31 C ATOM 62 C CYS A 5 -0.956 4.139 4.181 1.00 0.26 C ATOM 63 O CYS A 5 -0.367 3.277 3.529 1.00 0.27 O ATOM 64 CB CYS A 5 -3.136 5.169 3.521 1.00 0.34 C ATOM 65 SG CYS A 5 -2.522 5.183 1.837 1.00 0.36 S ATOM 0 H CYS A 5 -3.528 4.963 5.902 1.00 0.36 H new ATOM 0 HA CYS A 5 -2.818 3.102 4.017 1.00 0.31 H new ATOM 0 HB2 CYS A 5 -4.215 5.013 3.514 1.00 0.34 H new ATOM 0 HB3 CYS A 5 -2.957 6.140 3.982 1.00 0.34 H new ATOM 70 N GLU A 6 -0.333 5.138 4.811 1.00 0.26 N ATOM 71 CA GLU A 6 1.111 5.225 4.857 1.00 0.26 C ATOM 72 C GLU A 6 1.664 3.907 5.356 1.00 0.26 C ATOM 73 O GLU A 6 2.448 3.287 4.664 1.00 0.29 O ATOM 74 CB GLU A 6 1.583 6.357 5.768 1.00 0.38 C ATOM 75 CG GLU A 6 3.102 6.515 5.665 1.00 0.56 C ATOM 76 CD GLU A 6 3.571 7.661 6.511 1.00 1.79 C ATOM 77 OE1 GLU A 6 3.265 8.802 6.108 1.00 2.42 O ATOM 78 OE2 GLU A 6 4.231 7.399 7.542 1.00 3.04 O ATOM 0 H GLU A 6 -0.816 5.895 5.295 1.00 0.26 H new ATOM 0 HA GLU A 6 1.475 5.438 3.852 1.00 0.26 H new ATOM 0 HB2 GLU A 6 1.093 7.289 5.487 1.00 0.38 H new ATOM 0 HB3 GLU A 6 1.300 6.146 6.799 1.00 0.38 H new ATOM 0 HG2 GLU A 6 3.591 5.595 5.985 1.00 0.56 H new ATOM 0 HG3 GLU A 6 3.386 6.682 4.626 1.00 0.56 H new ATOM 85 N GLN A 7 1.279 3.481 6.553 1.00 0.30 N ATOM 86 CA GLN A 7 1.884 2.322 7.173 1.00 0.25 C ATOM 87 C GLN A 7 1.753 1.085 6.276 1.00 0.26 C ATOM 88 O GLN A 7 2.728 0.360 6.122 1.00 0.28 O ATOM 89 CB GLN A 7 1.391 2.149 8.614 1.00 0.26 C ATOM 90 CG GLN A 7 2.236 2.913 9.645 1.00 0.53 C ATOM 91 CD GLN A 7 2.401 4.414 9.396 1.00 0.84 C ATOM 92 OE1 GLN A 7 1.697 5.225 9.992 1.00 2.09 O ATOM 93 NE2 GLN A 7 3.332 4.822 8.545 1.00 0.81 N ATOM 0 H GLN A 7 0.549 3.926 7.110 1.00 0.30 H new ATOM 0 HA GLN A 7 2.959 2.476 7.268 1.00 0.25 H new ATOM 0 HB2 GLN A 7 0.357 2.489 8.679 1.00 0.26 H new ATOM 0 HB3 GLN A 7 1.395 1.089 8.866 1.00 0.26 H new ATOM 0 HG2 GLN A 7 1.786 2.775 10.628 1.00 0.53 H new ATOM 0 HG3 GLN A 7 3.227 2.460 9.681 1.00 0.53 H new ATOM 0 HE21 GLN A 7 3.911 4.139 8.056 1.00 0.81 H new ATOM 0 HE22 GLN A 7 3.470 5.819 8.379 1.00 0.81 H new ATOM 102 N ALA A 8 0.603 0.852 5.634 1.00 0.29 N ATOM 103 CA ALA A 8 0.495 -0.224 4.641 1.00 0.32 C ATOM 104 C ALA A 8 1.635 -0.157 3.616 1.00 0.30 C ATOM 105 O ALA A 8 2.370 -1.124 3.393 1.00 0.36 O ATOM 106 CB ALA A 8 -0.848 -0.149 3.904 1.00 0.42 C ATOM 0 H ALA A 8 -0.254 1.385 5.780 1.00 0.29 H new ATOM 0 HA ALA A 8 0.563 -1.168 5.181 1.00 0.32 H new ATOM 0 HB1 ALA A 8 -0.907 -0.955 3.173 1.00 0.42 H new ATOM 0 HB2 ALA A 8 -1.663 -0.249 4.621 1.00 0.42 H new ATOM 0 HB3 ALA A 8 -0.930 0.811 3.393 1.00 0.42 H new ATOM 112 N MET A 9 1.759 1.000 2.974 1.00 0.26 N ATOM 113 CA MET A 9 2.689 1.256 1.887 1.00 0.26 C ATOM 114 C MET A 9 4.136 1.189 2.354 1.00 0.31 C ATOM 115 O MET A 9 5.010 0.624 1.698 1.00 0.49 O ATOM 116 CB MET A 9 2.335 2.642 1.350 1.00 0.48 C ATOM 117 CG MET A 9 3.109 3.129 0.124 1.00 1.41 C ATOM 118 SD MET A 9 2.807 4.871 -0.305 1.00 1.14 S ATOM 119 CE MET A 9 1.004 4.932 -0.435 1.00 0.86 C ATOM 0 H MET A 9 1.191 1.814 3.208 1.00 0.26 H new ATOM 0 HA MET A 9 2.602 0.497 1.110 1.00 0.26 H new ATOM 0 HB2 MET A 9 1.273 2.650 1.105 1.00 0.48 H new ATOM 0 HB3 MET A 9 2.482 3.364 2.153 1.00 0.48 H new ATOM 0 HG2 MET A 9 4.175 2.990 0.303 1.00 1.41 H new ATOM 0 HG3 MET A 9 2.845 2.505 -0.730 1.00 1.41 H new ATOM 0 HE1 MET A 9 0.699 5.908 -0.813 1.00 0.86 H new ATOM 0 HE2 MET A 9 0.662 4.155 -1.119 1.00 0.86 H new ATOM 0 HE3 MET A 9 0.563 4.770 0.548 1.00 0.86 H new ATOM 129 N ALA A 10 4.376 1.778 3.508 1.00 0.26 N ATOM 130 CA ALA A 10 5.645 1.853 4.179 1.00 0.30 C ATOM 131 C ALA A 10 6.080 0.440 4.559 1.00 0.32 C ATOM 132 O ALA A 10 7.269 0.132 4.523 1.00 0.44 O ATOM 133 CB ALA A 10 5.485 2.776 5.383 1.00 0.30 C ATOM 0 H ALA A 10 3.636 2.246 4.031 1.00 0.26 H new ATOM 0 HA ALA A 10 6.427 2.268 3.543 1.00 0.30 H new ATOM 0 HB1 ALA A 10 6.435 2.852 5.912 1.00 0.30 H new ATOM 0 HB2 ALA A 10 5.178 3.766 5.045 1.00 0.30 H new ATOM 0 HB3 ALA A 10 4.727 2.371 6.054 1.00 0.30 H new ATOM 139 N SER A 11 5.117 -0.433 4.856 1.00 0.30 N ATOM 140 CA SER A 11 5.399 -1.838 5.105 1.00 0.42 C ATOM 141 C SER A 11 5.521 -2.628 3.799 1.00 0.50 C ATOM 142 O SER A 11 6.044 -3.743 3.820 1.00 0.67 O ATOM 143 CB SER A 11 4.333 -2.456 6.016 1.00 0.54 C ATOM 144 OG SER A 11 4.155 -1.697 7.196 1.00 1.44 O ATOM 0 H SER A 11 4.130 -0.185 4.929 1.00 0.30 H new ATOM 0 HA SER A 11 6.361 -1.894 5.615 1.00 0.42 H new ATOM 0 HB2 SER A 11 3.387 -2.521 5.478 1.00 0.54 H new ATOM 0 HB3 SER A 11 4.622 -3.474 6.277 1.00 0.54 H new ATOM 0 HG SER A 11 3.643 -0.887 6.990 1.00 1.44 H new ATOM 150 N CYS A 12 5.010 -2.119 2.670 1.00 0.48 N ATOM 151 CA CYS A 12 4.890 -2.924 1.455 1.00 0.55 C ATOM 152 C CYS A 12 3.868 -4.061 1.654 1.00 0.48 C ATOM 153 O CYS A 12 3.743 -4.993 0.864 1.00 0.86 O ATOM 154 CB CYS A 12 6.251 -3.351 0.867 1.00 0.82 C ATOM 155 SG CYS A 12 6.482 -5.072 0.391 1.00 2.42 S ATOM 0 H CYS A 12 4.676 -1.160 2.576 1.00 0.48 H new ATOM 0 HA CYS A 12 4.480 -2.293 0.667 1.00 0.55 H new ATOM 0 HB2 CYS A 12 6.439 -2.736 -0.013 1.00 0.82 H new ATOM 0 HB3 CYS A 12 7.020 -3.104 1.599 1.00 0.82 H new ATOM 160 N GLU A 13 3.003 -3.935 2.659 1.00 0.29 N ATOM 161 CA GLU A 13 1.995 -4.943 2.926 1.00 0.35 C ATOM 162 C GLU A 13 0.798 -4.668 2.023 1.00 0.27 C ATOM 163 O GLU A 13 -0.167 -4.033 2.448 1.00 0.31 O ATOM 164 CB GLU A 13 1.614 -4.919 4.412 1.00 0.55 C ATOM 165 CG GLU A 13 2.777 -5.340 5.318 1.00 1.33 C ATOM 166 CD GLU A 13 2.873 -6.844 5.445 1.00 1.84 C ATOM 167 OE1 GLU A 13 3.311 -7.493 4.471 1.00 3.15 O ATOM 168 OE2 GLU A 13 2.535 -7.359 6.530 1.00 2.13 O ATOM 0 H GLU A 13 2.985 -3.141 3.299 1.00 0.29 H new ATOM 0 HA GLU A 13 2.374 -5.942 2.711 1.00 0.35 H new ATOM 0 HB2 GLU A 13 1.289 -3.915 4.685 1.00 0.55 H new ATOM 0 HB3 GLU A 13 0.767 -5.585 4.578 1.00 0.55 H new ATOM 0 HG2 GLU A 13 3.711 -4.949 4.916 1.00 1.33 H new ATOM 0 HG3 GLU A 13 2.646 -4.899 6.306 1.00 1.33 H new ATOM 175 N HIS A 14 0.843 -5.160 0.782 1.00 0.26 N ATOM 176 CA HIS A 14 -0.301 -5.073 -0.122 1.00 0.27 C ATOM 177 C HIS A 14 -1.529 -5.616 0.588 1.00 0.33 C ATOM 178 O HIS A 14 -2.627 -5.095 0.451 1.00 0.48 O ATOM 179 CB HIS A 14 -0.054 -5.763 -1.473 1.00 0.34 C ATOM 180 CG HIS A 14 -0.866 -7.008 -1.755 1.00 0.41 C ATOM 181 ND1 HIS A 14 -2.244 -7.111 -1.801 1.00 0.54 N ATOM 182 CD2 HIS A 14 -0.358 -8.267 -1.902 1.00 0.52 C ATOM 183 CE1 HIS A 14 -2.548 -8.412 -1.919 1.00 0.66 C ATOM 184 NE2 HIS A 14 -1.433 -9.156 -2.022 1.00 0.65 N ATOM 0 H HIS A 14 1.660 -5.622 0.383 1.00 0.26 H new ATOM 0 HA HIS A 14 -0.465 -4.025 -0.373 1.00 0.27 H new ATOM 0 HB2 HIS A 14 -0.251 -5.041 -2.266 1.00 0.34 H new ATOM 0 HB3 HIS A 14 1.003 -6.024 -1.534 1.00 0.34 H new ATOM 0 HD2 HIS A 14 0.689 -8.531 -1.922 1.00 0.52 H new ATOM 0 HE1 HIS A 14 -3.553 -8.808 -1.930 1.00 0.66 H new ATOM 0 HE2 HIS A 14 -1.381 -10.165 -2.160 1.00 0.65 H new ATOM 192 N THR A 15 -1.378 -6.684 1.351 1.00 0.33 N ATOM 193 CA THR A 15 -2.520 -7.310 1.966 1.00 0.44 C ATOM 194 C THR A 15 -3.164 -6.414 3.034 1.00 0.65 C ATOM 195 O THR A 15 -4.276 -6.706 3.470 1.00 1.19 O ATOM 196 CB THR A 15 -2.049 -8.662 2.495 1.00 0.50 C ATOM 197 OG1 THR A 15 -0.787 -8.516 3.126 1.00 0.84 O ATOM 198 CG2 THR A 15 -1.840 -9.585 1.299 1.00 0.61 C ATOM 0 H THR A 15 -0.482 -7.128 1.554 1.00 0.33 H new ATOM 0 HA THR A 15 -3.321 -7.465 1.244 1.00 0.44 H new ATOM 0 HB THR A 15 -2.784 -9.055 3.197 1.00 0.50 H new ATOM 0 HG1 THR A 15 -0.489 -9.385 3.466 1.00 0.84 H new ATOM 0 HG21 THR A 15 -1.502 -10.561 1.647 1.00 0.61 H new ATOM 0 HG22 THR A 15 -2.779 -9.698 0.758 1.00 0.61 H new ATOM 0 HG23 THR A 15 -1.089 -9.157 0.636 1.00 0.61 H new ATOM 206 N MET A 16 -2.512 -5.318 3.436 1.00 0.37 N ATOM 207 CA MET A 16 -3.042 -4.308 4.328 1.00 0.41 C ATOM 208 C MET A 16 -3.334 -2.988 3.617 1.00 0.34 C ATOM 209 O MET A 16 -3.783 -2.040 4.269 1.00 0.35 O ATOM 210 CB MET A 16 -2.037 -4.101 5.457 1.00 0.49 C ATOM 211 CG MET A 16 -2.574 -4.775 6.711 1.00 0.65 C ATOM 212 SD MET A 16 -2.753 -6.571 6.580 1.00 0.79 S ATOM 213 CE MET A 16 -3.153 -6.949 8.288 1.00 2.50 C ATOM 0 H MET A 16 -1.561 -5.111 3.130 1.00 0.37 H new ATOM 0 HA MET A 16 -3.998 -4.655 4.720 1.00 0.41 H new ATOM 0 HB2 MET A 16 -1.069 -4.523 5.185 1.00 0.49 H new ATOM 0 HB3 MET A 16 -1.882 -3.037 5.636 1.00 0.49 H new ATOM 0 HG2 MET A 16 -1.908 -4.549 7.543 1.00 0.65 H new ATOM 0 HG3 MET A 16 -3.545 -4.343 6.953 1.00 0.65 H new ATOM 0 HE1 MET A 16 -3.299 -8.023 8.398 1.00 2.50 H new ATOM 0 HE2 MET A 16 -2.336 -6.626 8.933 1.00 2.50 H new ATOM 0 HE3 MET A 16 -4.067 -6.427 8.572 1.00 2.50 H new ATOM 223 N CYS A 17 -3.173 -2.924 2.291 1.00 0.37 N ATOM 224 CA CYS A 17 -3.469 -1.744 1.493 1.00 0.32 C ATOM 225 C CYS A 17 -4.889 -1.246 1.715 1.00 0.30 C ATOM 226 O CYS A 17 -5.192 -0.124 1.330 1.00 0.30 O ATOM 227 CB CYS A 17 -3.267 -2.027 0.003 1.00 0.38 C ATOM 228 SG CYS A 17 -1.784 -1.316 -0.718 1.00 0.77 S ATOM 0 H CYS A 17 -2.827 -3.708 1.739 1.00 0.37 H new ATOM 0 HA CYS A 17 -2.775 -0.968 1.817 1.00 0.32 H new ATOM 0 HB2 CYS A 17 -3.242 -3.107 -0.145 1.00 0.38 H new ATOM 0 HB3 CYS A 17 -4.133 -1.651 -0.542 1.00 0.38 H new ATOM 233 N GLY A 18 -5.759 -2.036 2.346 1.00 0.35 N ATOM 234 CA GLY A 18 -7.104 -1.615 2.665 1.00 0.38 C ATOM 235 C GLY A 18 -7.126 -0.356 3.528 1.00 0.30 C ATOM 236 O GLY A 18 -8.150 0.317 3.586 1.00 0.39 O ATOM 0 H GLY A 18 -5.540 -2.986 2.646 1.00 0.35 H new ATOM 0 HA2 GLY A 18 -7.653 -1.430 1.742 1.00 0.38 H new ATOM 0 HA3 GLY A 18 -7.620 -2.420 3.187 1.00 0.38 H new ATOM 240 N TYR A 19 -6.031 -0.023 4.225 1.00 0.26 N ATOM 241 CA TYR A 19 -5.961 1.233 4.949 1.00 0.28 C ATOM 242 C TYR A 19 -6.023 2.419 3.974 1.00 0.28 C ATOM 243 O TYR A 19 -6.571 3.466 4.329 1.00 0.44 O ATOM 244 CB TYR A 19 -4.678 1.291 5.788 1.00 0.36 C ATOM 245 CG TYR A 19 -4.499 0.224 6.857 1.00 0.57 C ATOM 246 CD1 TYR A 19 -5.586 -0.193 7.650 1.00 0.85 C ATOM 247 CD2 TYR A 19 -3.255 -0.413 7.000 1.00 1.16 C ATOM 248 CE1 TYR A 19 -5.436 -1.271 8.539 1.00 1.21 C ATOM 249 CE2 TYR A 19 -3.132 -1.538 7.826 1.00 1.43 C ATOM 250 CZ TYR A 19 -4.196 -1.914 8.655 1.00 1.37 C ATOM 251 OH TYR A 19 -4.011 -2.853 9.626 1.00 1.84 O ATOM 0 H TYR A 19 -5.196 -0.604 4.297 1.00 0.26 H new ATOM 0 HA TYR A 19 -6.817 1.297 5.621 1.00 0.28 H new ATOM 0 HB2 TYR A 19 -3.827 1.235 5.109 1.00 0.36 H new ATOM 0 HB3 TYR A 19 -4.635 2.266 6.273 1.00 0.36 H new ATOM 0 HD1 TYR A 19 -6.535 0.316 7.575 1.00 0.85 H new ATOM 0 HD2 TYR A 19 -2.392 -0.035 6.472 1.00 1.16 H new ATOM 0 HE1 TYR A 19 -6.275 -1.604 9.132 1.00 1.21 H new ATOM 0 HE2 TYR A 19 -2.218 -2.114 7.823 1.00 1.43 H new ATOM 0 HH TYR A 19 -3.098 -3.204 9.572 1.00 1.84 H new ATOM 261 N CYS A 20 -5.465 2.260 2.773 1.00 0.22 N ATOM 262 CA CYS A 20 -5.533 3.208 1.667 1.00 0.23 C ATOM 263 C CYS A 20 -6.813 2.974 0.883 1.00 0.32 C ATOM 264 O CYS A 20 -7.364 1.870 0.903 1.00 0.62 O ATOM 265 CB CYS A 20 -4.373 3.002 0.701 1.00 0.22 C ATOM 266 SG CYS A 20 -2.704 3.187 1.322 1.00 0.29 S ATOM 0 H CYS A 20 -4.928 1.425 2.537 1.00 0.22 H new ATOM 0 HA CYS A 20 -5.496 4.213 2.086 1.00 0.23 H new ATOM 0 HB2 CYS A 20 -4.463 1.999 0.284 1.00 0.22 H new ATOM 0 HB3 CYS A 20 -4.500 3.703 -0.124 1.00 0.22 H new ATOM 271 N GLN A 21 -7.292 4.000 0.173 1.00 0.28 N ATOM 272 CA GLN A 21 -8.542 3.926 -0.569 1.00 0.33 C ATOM 273 C GLN A 21 -8.393 4.472 -1.982 1.00 0.40 C ATOM 274 O GLN A 21 -7.532 5.311 -2.228 1.00 0.50 O ATOM 275 CB GLN A 21 -9.632 4.742 0.156 1.00 0.74 C ATOM 276 CG GLN A 21 -9.593 4.720 1.692 1.00 1.21 C ATOM 277 CD GLN A 21 -9.861 3.326 2.237 1.00 2.78 C ATOM 278 OE1 GLN A 21 -10.758 2.645 1.753 1.00 3.77 O ATOM 279 NE2 GLN A 21 -9.098 2.873 3.217 1.00 4.02 N ATOM 0 H GLN A 21 -6.821 4.902 0.100 1.00 0.28 H new ATOM 0 HA GLN A 21 -8.822 2.874 -0.627 1.00 0.33 H new ATOM 0 HB2 GLN A 21 -9.558 5.779 -0.173 1.00 0.74 H new ATOM 0 HB3 GLN A 21 -10.606 4.374 -0.166 1.00 0.74 H new ATOM 0 HG2 GLN A 21 -8.618 5.065 2.037 1.00 1.21 H new ATOM 0 HG3 GLN A 21 -10.335 5.414 2.086 1.00 1.21 H new ATOM 0 HE21 GLN A 21 -8.359 3.461 3.601 1.00 4.02 H new ATOM 0 HE22 GLN A 21 -9.249 1.935 3.589 1.00 4.02 H new ATOM 288 N GLY A 22 -9.241 4.020 -2.905 1.00 0.54 N ATOM 289 CA GLY A 22 -9.399 4.594 -4.232 1.00 0.66 C ATOM 290 C GLY A 22 -8.059 4.764 -4.943 1.00 0.50 C ATOM 291 O GLY A 22 -7.401 3.756 -5.228 1.00 0.66 O ATOM 0 H GLY A 22 -9.853 3.221 -2.741 1.00 0.54 H new ATOM 0 HA2 GLY A 22 -10.048 3.954 -4.829 1.00 0.66 H new ATOM 0 HA3 GLY A 22 -9.893 5.562 -4.152 1.00 0.66 H new ATOM 295 N PRO A 23 -7.626 6.002 -5.218 1.00 0.34 N ATOM 296 CA PRO A 23 -6.360 6.242 -5.870 1.00 0.37 C ATOM 297 C PRO A 23 -5.243 5.691 -4.997 1.00 0.30 C ATOM 298 O PRO A 23 -4.381 4.957 -5.467 1.00 0.36 O ATOM 299 CB PRO A 23 -6.274 7.757 -6.064 1.00 0.52 C ATOM 300 CG PRO A 23 -7.146 8.323 -4.944 1.00 0.65 C ATOM 301 CD PRO A 23 -8.234 7.257 -4.808 1.00 0.46 C ATOM 0 HA PRO A 23 -6.267 5.746 -6.836 1.00 0.37 H new ATOM 0 HB2 PRO A 23 -5.246 8.112 -5.987 1.00 0.52 H new ATOM 0 HB3 PRO A 23 -6.642 8.055 -7.046 1.00 0.52 H new ATOM 0 HG2 PRO A 23 -6.585 8.452 -4.018 1.00 0.65 H new ATOM 0 HG3 PRO A 23 -7.561 9.297 -5.204 1.00 0.65 H new ATOM 0 HD2 PRO A 23 -8.595 7.198 -3.781 1.00 0.46 H new ATOM 0 HD3 PRO A 23 -9.094 7.496 -5.434 1.00 0.46 H new ATOM 309 N LEU A 24 -5.280 6.008 -3.709 1.00 0.26 N ATOM 310 CA LEU A 24 -4.288 5.569 -2.761 1.00 0.22 C ATOM 311 C LEU A 24 -4.273 4.059 -2.601 1.00 0.16 C ATOM 312 O LEU A 24 -3.202 3.507 -2.381 1.00 0.18 O ATOM 313 CB LEU A 24 -4.478 6.279 -1.421 1.00 0.26 C ATOM 314 CG LEU A 24 -3.797 7.644 -1.429 1.00 0.39 C ATOM 315 CD1 LEU A 24 -4.055 8.292 -0.079 1.00 0.55 C ATOM 316 CD2 LEU A 24 -2.285 7.505 -1.612 1.00 0.41 C ATOM 0 H LEU A 24 -6.013 6.585 -3.297 1.00 0.26 H new ATOM 0 HA LEU A 24 -3.310 5.843 -3.156 1.00 0.22 H new ATOM 0 HB2 LEU A 24 -5.542 6.400 -1.216 1.00 0.26 H new ATOM 0 HB3 LEU A 24 -4.066 5.667 -0.619 1.00 0.26 H new ATOM 0 HG LEU A 24 -4.193 8.239 -2.252 1.00 0.39 H new ATOM 0 HD11 LEU A 24 -3.581 9.273 -0.050 1.00 0.55 H new ATOM 0 HD12 LEU A 24 -5.129 8.403 0.072 1.00 0.55 H new ATOM 0 HD13 LEU A 24 -3.641 7.665 0.711 1.00 0.55 H new ATOM 0 HD21 LEU A 24 -1.826 8.494 -1.614 1.00 0.41 H new ATOM 0 HD22 LEU A 24 -1.872 6.915 -0.794 1.00 0.41 H new ATOM 0 HD23 LEU A 24 -2.077 7.007 -2.559 1.00 0.41 H new ATOM 328 N TYR A 25 -5.417 3.379 -2.686 1.00 0.18 N ATOM 329 CA TYR A 25 -5.405 1.921 -2.723 1.00 0.17 C ATOM 330 C TYR A 25 -4.522 1.489 -3.892 1.00 0.17 C ATOM 331 O TYR A 25 -3.566 0.744 -3.729 1.00 0.20 O ATOM 332 CB TYR A 25 -6.818 1.346 -2.839 1.00 0.22 C ATOM 333 CG TYR A 25 -6.829 -0.168 -2.929 1.00 0.25 C ATOM 334 CD1 TYR A 25 -6.697 -0.946 -1.765 1.00 1.57 C ATOM 335 CD2 TYR A 25 -6.828 -0.794 -4.188 1.00 1.90 C ATOM 336 CE1 TYR A 25 -6.598 -2.345 -1.861 1.00 1.44 C ATOM 337 CE2 TYR A 25 -6.737 -2.191 -4.282 1.00 2.09 C ATOM 338 CZ TYR A 25 -6.649 -2.971 -3.118 1.00 0.66 C ATOM 339 OH TYR A 25 -6.832 -4.319 -3.193 1.00 0.94 O ATOM 0 H TYR A 25 -6.343 3.805 -2.730 1.00 0.18 H new ATOM 0 HA TYR A 25 -5.000 1.531 -1.789 1.00 0.17 H new ATOM 0 HB2 TYR A 25 -7.405 1.659 -1.975 1.00 0.22 H new ATOM 0 HB3 TYR A 25 -7.304 1.762 -3.722 1.00 0.22 H new ATOM 0 HD1 TYR A 25 -6.672 -0.468 -0.797 1.00 1.57 H new ATOM 0 HD2 TYR A 25 -6.898 -0.198 -5.086 1.00 1.90 H new ATOM 0 HE1 TYR A 25 -6.483 -2.940 -0.967 1.00 1.44 H new ATOM 0 HE2 TYR A 25 -6.735 -2.667 -5.251 1.00 2.09 H new ATOM 0 HH TYR A 25 -6.845 -4.596 -4.133 1.00 0.94 H new ATOM 349 N MET A 26 -4.814 1.987 -5.087 1.00 0.22 N ATOM 350 CA MET A 26 -4.034 1.607 -6.245 1.00 0.24 C ATOM 351 C MET A 26 -2.562 2.024 -6.107 1.00 0.17 C ATOM 352 O MET A 26 -1.681 1.267 -6.497 1.00 0.21 O ATOM 353 CB MET A 26 -4.722 2.138 -7.503 1.00 0.37 C ATOM 354 CG MET A 26 -5.758 1.127 -8.023 1.00 0.67 C ATOM 355 SD MET A 26 -5.195 0.014 -9.344 1.00 1.93 S ATOM 356 CE MET A 26 -3.815 -0.843 -8.553 1.00 2.73 C ATOM 0 H MET A 26 -5.573 2.643 -5.273 1.00 0.22 H new ATOM 0 HA MET A 26 -3.996 0.521 -6.328 1.00 0.24 H new ATOM 0 HB2 MET A 26 -5.211 3.087 -7.283 1.00 0.37 H new ATOM 0 HB3 MET A 26 -3.978 2.334 -8.275 1.00 0.37 H new ATOM 0 HG2 MET A 26 -6.096 0.520 -7.183 1.00 0.67 H new ATOM 0 HG3 MET A 26 -6.625 1.680 -8.386 1.00 0.67 H new ATOM 0 HE1 MET A 26 -3.379 -1.555 -9.254 1.00 2.73 H new ATOM 0 HE2 MET A 26 -3.058 -0.117 -8.256 1.00 2.73 H new ATOM 0 HE3 MET A 26 -4.174 -1.375 -7.672 1.00 2.73 H new ATOM 366 N THR A 27 -2.275 3.189 -5.530 1.00 0.19 N ATOM 367 CA THR A 27 -0.904 3.650 -5.375 1.00 0.20 C ATOM 368 C THR A 27 -0.136 2.795 -4.380 1.00 0.18 C ATOM 369 O THR A 27 0.949 2.294 -4.689 1.00 0.19 O ATOM 370 CB THR A 27 -0.853 5.157 -5.087 1.00 0.34 C ATOM 371 OG1 THR A 27 -0.912 5.838 -6.327 1.00 0.51 O ATOM 372 CG2 THR A 27 0.381 5.630 -4.311 1.00 0.30 C ATOM 0 H THR A 27 -2.978 3.830 -5.162 1.00 0.19 H new ATOM 0 HA THR A 27 -0.383 3.518 -6.323 1.00 0.20 H new ATOM 0 HB THR A 27 -1.701 5.380 -4.440 1.00 0.34 H new ATOM 0 HG1 THR A 27 -0.883 6.805 -6.171 1.00 0.51 H new ATOM 0 HG21 THR A 27 0.324 6.708 -4.158 1.00 0.30 H new ATOM 0 HG22 THR A 27 0.418 5.128 -3.344 1.00 0.30 H new ATOM 0 HG23 THR A 27 1.281 5.392 -4.878 1.00 0.30 H new ATOM 380 N CYS A 28 -0.687 2.607 -3.186 1.00 0.18 N ATOM 381 CA CYS A 28 -0.098 1.704 -2.227 1.00 0.21 C ATOM 382 C CYS A 28 0.068 0.338 -2.851 1.00 0.16 C ATOM 383 O CYS A 28 1.103 -0.268 -2.619 1.00 0.19 O ATOM 384 CB CYS A 28 -0.908 1.669 -0.941 1.00 0.29 C ATOM 385 SG CYS A 28 -2.383 0.651 -0.955 1.00 1.01 S ATOM 0 H CYS A 28 -1.538 3.070 -2.868 1.00 0.18 H new ATOM 0 HA CYS A 28 0.893 2.063 -1.951 1.00 0.21 H new ATOM 0 HB2 CYS A 28 -0.259 1.319 -0.138 1.00 0.29 H new ATOM 0 HB3 CYS A 28 -1.200 2.690 -0.693 1.00 0.29 H new ATOM 390 N ILE A 29 -0.862 -0.135 -3.687 1.00 0.16 N ATOM 391 CA ILE A 29 -0.674 -1.407 -4.343 1.00 0.18 C ATOM 392 C ILE A 29 0.578 -1.322 -5.196 1.00 0.18 C ATOM 393 O ILE A 29 1.527 -2.068 -4.988 1.00 0.20 O ATOM 394 CB ILE A 29 -1.904 -1.885 -5.127 1.00 0.22 C ATOM 395 CG1 ILE A 29 -3.031 -2.381 -4.204 1.00 0.25 C ATOM 396 CG2 ILE A 29 -1.491 -3.013 -6.083 1.00 0.24 C ATOM 397 CD1 ILE A 29 -2.665 -3.611 -3.372 1.00 0.25 C ATOM 0 H ILE A 29 -1.734 0.343 -3.915 1.00 0.16 H new ATOM 0 HA ILE A 29 -0.543 -2.177 -3.582 1.00 0.18 H new ATOM 0 HB ILE A 29 -2.291 -1.032 -5.685 1.00 0.22 H new ATOM 0 HG12 ILE A 29 -3.316 -1.573 -3.531 1.00 0.25 H new ATOM 0 HG13 ILE A 29 -3.906 -2.614 -4.811 1.00 0.25 H new ATOM 0 HG21 ILE A 29 -2.363 -3.354 -6.641 1.00 0.24 H new ATOM 0 HG22 ILE A 29 -0.737 -2.643 -6.778 1.00 0.24 H new ATOM 0 HG23 ILE A 29 -1.079 -3.844 -5.510 1.00 0.24 H new ATOM 0 HD11 ILE A 29 -3.514 -3.895 -2.750 1.00 0.25 H new ATOM 0 HD12 ILE A 29 -2.410 -4.437 -4.036 1.00 0.25 H new ATOM 0 HD13 ILE A 29 -1.810 -3.379 -2.736 1.00 0.25 H new ATOM 409 N GLY A 30 0.581 -0.382 -6.129 1.00 0.21 N ATOM 410 CA GLY A 30 1.653 -0.186 -7.081 1.00 0.31 C ATOM 411 C GLY A 30 3.025 -0.010 -6.442 1.00 0.41 C ATOM 412 O GLY A 30 4.016 -0.170 -7.138 1.00 0.90 O ATOM 0 H GLY A 30 -0.185 0.281 -6.244 1.00 0.21 H new ATOM 0 HA2 GLY A 30 1.685 -1.040 -7.757 1.00 0.31 H new ATOM 0 HA3 GLY A 30 1.431 0.692 -7.687 1.00 0.31 H new ATOM 416 N ILE A 31 3.101 0.369 -5.164 1.00 0.26 N ATOM 417 CA ILE A 31 4.331 0.320 -4.380 1.00 0.33 C ATOM 418 C ILE A 31 4.531 -1.059 -3.743 1.00 0.31 C ATOM 419 O ILE A 31 5.556 -1.705 -3.917 1.00 0.40 O ATOM 420 CB ILE A 31 4.292 1.478 -3.364 1.00 0.39 C ATOM 421 CG1 ILE A 31 4.771 2.755 -4.079 1.00 0.51 C ATOM 422 CG2 ILE A 31 5.190 1.210 -2.149 1.00 0.44 C ATOM 423 CD1 ILE A 31 4.256 4.029 -3.404 1.00 0.60 C ATOM 0 H ILE A 31 2.299 0.722 -4.641 1.00 0.26 H new ATOM 0 HA ILE A 31 5.205 0.456 -5.017 1.00 0.33 H new ATOM 0 HB ILE A 31 3.271 1.585 -2.997 1.00 0.39 H new ATOM 0 HG12 ILE A 31 5.861 2.771 -4.097 1.00 0.51 H new ATOM 0 HG13 ILE A 31 4.436 2.735 -5.116 1.00 0.51 H new ATOM 0 HG21 ILE A 31 5.131 2.053 -1.460 1.00 0.44 H new ATOM 0 HG22 ILE A 31 4.857 0.304 -1.643 1.00 0.44 H new ATOM 0 HG23 ILE A 31 6.221 1.083 -2.479 1.00 0.44 H new ATOM 0 HD11 ILE A 31 4.622 4.901 -3.946 1.00 0.60 H new ATOM 0 HD12 ILE A 31 3.166 4.029 -3.410 1.00 0.60 H new ATOM 0 HD13 ILE A 31 4.613 4.065 -2.375 1.00 0.60 H new ATOM 435 N THR A 32 3.582 -1.491 -2.921 1.00 0.23 N ATOM 436 CA THR A 32 3.707 -2.686 -2.096 1.00 0.22 C ATOM 437 C THR A 32 4.014 -3.923 -2.925 1.00 0.25 C ATOM 438 O THR A 32 4.834 -4.754 -2.546 1.00 0.39 O ATOM 439 CB THR A 32 2.415 -2.905 -1.301 1.00 0.27 C ATOM 440 OG1 THR A 32 1.297 -2.926 -2.155 1.00 0.32 O ATOM 441 CG2 THR A 32 2.218 -1.790 -0.271 1.00 0.34 C ATOM 0 H THR A 32 2.689 -1.012 -2.807 1.00 0.23 H new ATOM 0 HA THR A 32 4.543 -2.529 -1.414 1.00 0.22 H new ATOM 0 HB THR A 32 2.505 -3.865 -0.793 1.00 0.27 H new ATOM 0 HG1 THR A 32 1.019 -2.007 -2.353 1.00 0.32 H new ATOM 0 HG21 THR A 32 1.295 -1.965 0.282 1.00 0.34 H new ATOM 0 HG22 THR A 32 3.060 -1.781 0.421 1.00 0.34 H new ATOM 0 HG23 THR A 32 2.158 -0.829 -0.782 1.00 0.34 H new ATOM 449 N THR A 33 3.314 -4.056 -4.040 1.00 0.22 N ATOM 450 CA THR A 33 3.444 -5.188 -4.920 1.00 0.27 C ATOM 451 C THR A 33 4.641 -4.987 -5.860 1.00 0.35 C ATOM 452 O THR A 33 4.858 -5.819 -6.742 1.00 0.45 O ATOM 453 CB THR A 33 2.097 -5.413 -5.631 1.00 0.23 C ATOM 454 OG1 THR A 33 1.787 -4.356 -6.516 1.00 0.23 O ATOM 455 CG2 THR A 33 0.958 -5.567 -4.624 1.00 0.25 C ATOM 0 H THR A 33 2.632 -3.367 -4.357 1.00 0.22 H new ATOM 0 HA THR A 33 3.664 -6.103 -4.371 1.00 0.27 H new ATOM 0 HB THR A 33 2.201 -6.334 -6.205 1.00 0.23 H new ATOM 0 HG1 THR A 33 1.622 -3.537 -6.003 1.00 0.23 H new ATOM 0 HG21 THR A 33 0.020 -5.724 -5.157 1.00 0.25 H new ATOM 0 HG22 THR A 33 1.157 -6.422 -3.978 1.00 0.25 H new ATOM 0 HG23 THR A 33 0.884 -4.664 -4.018 1.00 0.25 H new ATOM 463 N ASP A 34 5.411 -3.896 -5.726 1.00 0.34 N ATOM 464 CA ASP A 34 6.484 -3.607 -6.674 1.00 0.44 C ATOM 465 C ASP A 34 7.790 -4.225 -6.194 1.00 0.37 C ATOM 466 O ASP A 34 8.028 -4.277 -4.987 1.00 0.44 O ATOM 467 CB ASP A 34 6.675 -2.102 -6.831 1.00 0.77 C ATOM 468 CG ASP A 34 7.603 -1.778 -7.973 1.00 1.31 C ATOM 469 OD1 ASP A 34 7.105 -1.681 -9.113 1.00 2.88 O ATOM 470 OD2 ASP A 34 8.818 -1.638 -7.712 1.00 1.50 O ATOM 0 H ASP A 34 5.308 -3.210 -4.978 1.00 0.34 H new ATOM 0 HA ASP A 34 6.206 -4.035 -7.637 1.00 0.44 H new ATOM 0 HB2 ASP A 34 5.708 -1.628 -7.001 1.00 0.77 H new ATOM 0 HB3 ASP A 34 7.076 -1.687 -5.906 1.00 0.77 H new ATOM 475 N PRO A 35 8.659 -4.696 -7.095 1.00 0.59 N ATOM 476 CA PRO A 35 9.961 -5.218 -6.719 1.00 0.90 C ATOM 477 C PRO A 35 10.901 -4.173 -6.100 1.00 1.03 C ATOM 478 O PRO A 35 12.028 -4.520 -5.755 1.00 1.57 O ATOM 479 CB PRO A 35 10.545 -5.845 -7.989 1.00 1.04 C ATOM 480 CG PRO A 35 9.784 -5.147 -9.116 1.00 0.88 C ATOM 481 CD PRO A 35 8.409 -4.903 -8.509 1.00 0.63 C ATOM 0 HA PRO A 35 9.848 -5.952 -5.921 1.00 0.90 H new ATOM 0 HB2 PRO A 35 11.619 -5.673 -8.064 1.00 1.04 H new ATOM 0 HB3 PRO A 35 10.392 -6.924 -8.010 1.00 1.04 H new ATOM 0 HG2 PRO A 35 10.266 -4.214 -9.410 1.00 0.88 H new ATOM 0 HG3 PRO A 35 9.725 -5.770 -10.008 1.00 0.88 H new ATOM 0 HD2 PRO A 35 7.928 -4.034 -8.957 1.00 0.63 H new ATOM 0 HD3 PRO A 35 7.748 -5.754 -8.673 1.00 0.63 H new ATOM 489 N GLU A 36 10.500 -2.909 -5.929 1.00 0.99 N ATOM 490 CA GLU A 36 11.229 -1.981 -5.093 1.00 1.27 C ATOM 491 C GLU A 36 11.041 -2.276 -3.611 1.00 0.96 C ATOM 492 O GLU A 36 11.847 -1.863 -2.775 1.00 1.30 O ATOM 493 CB GLU A 36 10.843 -0.547 -5.471 1.00 2.05 C ATOM 494 CG GLU A 36 11.905 0.412 -4.953 1.00 3.07 C ATOM 495 CD GLU A 36 11.592 1.855 -5.255 1.00 3.95 C ATOM 496 OE1 GLU A 36 10.633 2.389 -4.657 1.00 5.11 O ATOM 497 OE2 GLU A 36 12.347 2.453 -6.052 1.00 3.94 O ATOM 0 H GLU A 36 9.668 -2.514 -6.366 1.00 0.99 H new ATOM 0 HA GLU A 36 12.297 -2.103 -5.273 1.00 1.27 H new ATOM 0 HB2 GLU A 36 10.751 -0.456 -6.553 1.00 2.05 H new ATOM 0 HB3 GLU A 36 9.871 -0.296 -5.046 1.00 2.05 H new ATOM 0 HG2 GLU A 36 12.006 0.286 -3.875 1.00 3.07 H new ATOM 0 HG3 GLU A 36 12.867 0.154 -5.396 1.00 3.07 H new ATOM 504 N CYS A 37 9.996 -3.009 -3.280 1.00 0.80 N ATOM 505 CA CYS A 37 9.764 -3.485 -1.938 1.00 1.47 C ATOM 506 C CYS A 37 10.924 -4.356 -1.481 1.00 2.05 C ATOM 507 O CYS A 37 11.119 -5.473 -1.960 1.00 2.51 O ATOM 508 CB CYS A 37 8.452 -4.241 -1.788 1.00 1.55 C ATOM 509 SG CYS A 37 8.461 -5.017 -0.157 1.00 3.06 S ATOM 0 H CYS A 37 9.278 -3.292 -3.947 1.00 0.80 H new ATOM 0 HA CYS A 37 9.691 -2.602 -1.304 1.00 1.47 H new ATOM 0 HB2 CYS A 37 7.604 -3.563 -1.886 1.00 1.55 H new ATOM 0 HB3 CYS A 37 8.350 -4.993 -2.571 1.00 1.55 H new ATOM 514 N GLY A 38 11.674 -3.831 -0.525 1.00 2.55 N ATOM 515 CA GLY A 38 12.588 -4.606 0.296 1.00 3.22 C ATOM 516 C GLY A 38 13.700 -5.236 -0.538 1.00 2.80 C ATOM 517 O GLY A 38 14.054 -6.398 -0.338 1.00 3.45 O ATOM 0 H GLY A 38 11.664 -2.837 -0.295 1.00 2.55 H new ATOM 0 HA2 GLY A 38 13.026 -3.963 1.060 1.00 3.22 H new ATOM 0 HA3 GLY A 38 12.036 -5.388 0.816 1.00 3.22 H new ATOM 521 N LEU A 39 14.212 -4.508 -1.528 1.00 1.96 N ATOM 522 CA LEU A 39 15.156 -5.057 -2.491 1.00 1.85 C ATOM 523 C LEU A 39 16.563 -5.029 -1.867 1.00 2.36 C ATOM 524 O LEU A 39 16.923 -4.011 -1.265 1.00 2.64 O ATOM 525 CB LEU A 39 15.032 -4.249 -3.791 1.00 1.52 C ATOM 526 CG LEU A 39 15.316 -4.999 -5.104 1.00 2.17 C ATOM 527 CD1 LEU A 39 16.797 -4.992 -5.483 1.00 3.07 C ATOM 528 CD2 LEU A 39 14.655 -6.380 -5.230 1.00 2.84 C ATOM 0 H LEU A 39 13.984 -3.526 -1.683 1.00 1.96 H new ATOM 0 HA LEU A 39 14.947 -6.098 -2.740 1.00 1.85 H new ATOM 0 HB2 LEU A 39 14.022 -3.843 -3.843 1.00 1.52 H new ATOM 0 HB3 LEU A 39 15.714 -3.401 -3.730 1.00 1.52 H new ATOM 0 HG LEU A 39 14.803 -4.409 -5.863 1.00 2.17 H new ATOM 0 HD11 LEU A 39 16.936 -5.536 -6.417 1.00 3.07 H new ATOM 0 HD12 LEU A 39 17.136 -3.964 -5.608 1.00 3.07 H new ATOM 0 HD13 LEU A 39 17.377 -5.472 -4.694 1.00 3.07 H new ATOM 0 HD21 LEU A 39 14.918 -6.823 -6.190 1.00 2.84 H new ATOM 0 HD22 LEU A 39 15.005 -7.026 -4.424 1.00 2.84 H new ATOM 0 HD23 LEU A 39 13.572 -6.272 -5.165 1.00 2.84 H new ATOM 540 N PRO A 40 17.345 -6.120 -1.924 1.00 2.98 N ATOM 541 CA PRO A 40 18.655 -6.171 -1.302 1.00 3.61 C ATOM 542 C PRO A 40 19.702 -5.512 -2.204 1.00 3.54 C ATOM 543 O PRO A 40 20.809 -5.262 -1.745 1.00 4.17 O ATOM 544 CB PRO A 40 18.939 -7.655 -1.079 1.00 4.49 C ATOM 545 CG PRO A 40 18.177 -8.353 -2.206 1.00 4.48 C ATOM 546 CD PRO A 40 17.043 -7.388 -2.569 1.00 3.59 C ATOM 547 OXT PRO A 40 19.369 -4.978 -3.257 1.00 3.60 O ATOM 0 HA PRO A 40 18.691 -5.624 -0.360 1.00 3.61 H new ATOM 0 HB2 PRO A 40 20.007 -7.868 -1.128 1.00 4.49 H new ATOM 0 HB3 PRO A 40 18.592 -7.985 -0.100 1.00 4.49 H new ATOM 0 HG2 PRO A 40 18.824 -8.543 -3.062 1.00 4.48 H new ATOM 0 HG3 PRO A 40 17.787 -9.318 -1.881 1.00 4.48 H new ATOM 0 HD2 PRO A 40 16.972 -7.264 -3.650 1.00 3.59 H new ATOM 0 HD3 PRO A 40 16.083 -7.775 -2.229 1.00 3.59 H new TER 555 PRO A 40