USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=12 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 172:sc= 0.481 USER MOD Set 1.2: A 7 GLN : amide:sc= 0.0818 K(o=0.56,f=-0.42) USER MOD Single : A 1 ASP N :NH3+ 156:sc= 0.277 (180deg=0.0904) USER MOD Single : A 3 MET CE :methyl -153:sc= -0.126 (180deg=-0.389) USER MOD Single : A 9 MET CE :methyl -172:sc= -0.352 (180deg=-0.389) USER MOD Single : A 11 SER OG : rot 82:sc= 0.11 USER MOD Single : A 14 HIS : no HD1:sc= -0.716 K(o=-0.72,f=-2.1!) USER MOD Single : A 15 THR OG1 : rot -72:sc= 1.26 USER MOD Single : A 16 MET CE :methyl 142:sc= -0.127 (180deg=-0.963) USER MOD Single : A 19 TYR OH : rot -115:sc= 1.27 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 84:sc= 0.137 USER MOD Single : A 32 THR OG1 : rot -79:sc= 1.09 USER MOD Single : A 33 THR OG1 : rot -57:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.296 -4.662 14.266 1.00 7.77 N ATOM 2 CA ASP A 1 -3.953 -4.115 14.016 1.00 7.37 C ATOM 3 C ASP A 1 -4.103 -2.837 13.199 1.00 5.43 C ATOM 4 O ASP A 1 -4.089 -2.898 11.971 1.00 5.93 O ATOM 5 CB ASP A 1 -3.047 -5.105 13.268 1.00 9.05 C ATOM 6 CG ASP A 1 -2.688 -6.326 14.075 1.00 10.79 C ATOM 7 OD1 ASP A 1 -3.622 -7.062 14.453 1.00 11.08 O ATOM 8 OD2 ASP A 1 -1.492 -6.525 14.367 1.00 12.15 O ATOM 0 H1 ASP A 1 -5.227 -5.684 14.444 1.00 7.77 H new ATOM 0 H2 ASP A 1 -5.713 -4.194 15.096 1.00 7.77 H new ATOM 0 H3 ASP A 1 -5.899 -4.495 13.435 1.00 7.77 H new ATOM 0 HA ASP A 1 -3.478 -3.915 14.977 1.00 7.37 H new ATOM 0 HB2 ASP A 1 -3.546 -5.420 12.352 1.00 9.05 H new ATOM 0 HB3 ASP A 1 -2.131 -4.594 12.972 1.00 9.05 H new ATOM 15 N PRO A 2 -4.292 -1.681 13.846 1.00 3.63 N ATOM 16 CA PRO A 2 -4.452 -0.428 13.142 1.00 1.81 C ATOM 17 C PRO A 2 -3.113 -0.004 12.565 1.00 2.04 C ATOM 18 O PRO A 2 -2.060 -0.402 13.065 1.00 3.79 O ATOM 19 CB PRO A 2 -4.906 0.595 14.175 1.00 1.75 C ATOM 20 CG PRO A 2 -4.350 0.038 15.488 1.00 3.45 C ATOM 21 CD PRO A 2 -4.317 -1.480 15.281 1.00 4.06 C ATOM 0 HA PRO A 2 -5.172 -0.516 12.328 1.00 1.81 H new ATOM 0 HB2 PRO A 2 -4.511 1.588 13.959 1.00 1.75 H new ATOM 0 HB3 PRO A 2 -5.992 0.684 14.203 1.00 1.75 H new ATOM 0 HG2 PRO A 2 -3.355 0.431 15.696 1.00 3.45 H new ATOM 0 HG3 PRO A 2 -4.983 0.309 16.333 1.00 3.45 H new ATOM 0 HD2 PRO A 2 -3.439 -1.920 15.753 1.00 4.06 H new ATOM 0 HD3 PRO A 2 -5.191 -1.955 15.727 1.00 4.06 H new ATOM 29 N MET A 3 -3.161 0.844 11.549 1.00 0.89 N ATOM 30 CA MET A 3 -2.021 1.446 10.890 1.00 0.65 C ATOM 31 C MET A 3 -2.616 2.493 9.948 1.00 0.55 C ATOM 32 O MET A 3 -3.840 2.584 9.840 1.00 0.91 O ATOM 33 CB MET A 3 -1.213 0.352 10.179 1.00 1.00 C ATOM 34 CG MET A 3 -1.862 -0.055 8.859 1.00 0.97 C ATOM 35 SD MET A 3 -1.429 -1.713 8.271 1.00 1.40 S ATOM 36 CE MET A 3 0.374 -1.667 8.318 1.00 1.23 C ATOM 0 H MET A 3 -4.047 1.145 11.143 1.00 0.89 H new ATOM 0 HA MET A 3 -1.316 1.928 11.567 1.00 0.65 H new ATOM 0 HB2 MET A 3 -0.200 0.709 9.993 1.00 1.00 H new ATOM 0 HB3 MET A 3 -1.129 -0.520 10.828 1.00 1.00 H new ATOM 0 HG2 MET A 3 -2.945 0.003 8.971 1.00 0.97 H new ATOM 0 HG3 MET A 3 -1.581 0.670 8.095 1.00 0.97 H new ATOM 0 HE1 MET A 3 0.775 -2.361 7.580 1.00 1.23 H new ATOM 0 HE2 MET A 3 0.718 -0.658 8.092 1.00 1.23 H new ATOM 0 HE3 MET A 3 0.720 -1.954 9.311 1.00 1.23 H new ATOM 46 N THR A 4 -1.791 3.275 9.270 1.00 0.45 N ATOM 47 CA THR A 4 -2.265 4.214 8.279 1.00 0.36 C ATOM 48 C THR A 4 -2.105 3.653 6.873 1.00 0.28 C ATOM 49 O THR A 4 -1.389 2.678 6.650 1.00 0.27 O ATOM 50 CB THR A 4 -1.546 5.547 8.464 1.00 0.38 C ATOM 51 OG1 THR A 4 -0.156 5.430 8.254 1.00 0.53 O ATOM 52 CG2 THR A 4 -1.769 6.098 9.875 1.00 0.53 C ATOM 0 H THR A 4 -0.779 3.273 9.394 1.00 0.45 H new ATOM 0 HA THR A 4 -3.333 4.385 8.417 1.00 0.36 H new ATOM 0 HB THR A 4 -1.966 6.226 7.722 1.00 0.38 H new ATOM 0 HG1 THR A 4 0.251 6.322 8.253 1.00 0.53 H new ATOM 0 HG21 THR A 4 -1.246 7.049 9.981 1.00 0.53 H new ATOM 0 HG22 THR A 4 -2.835 6.250 10.042 1.00 0.53 H new ATOM 0 HG23 THR A 4 -1.384 5.389 10.608 1.00 0.53 H new ATOM 60 N CYS A 5 -2.753 4.305 5.912 1.00 0.29 N ATOM 61 CA CYS A 5 -2.514 4.108 4.496 1.00 0.26 C ATOM 62 C CYS A 5 -1.017 4.138 4.209 1.00 0.26 C ATOM 63 O CYS A 5 -0.497 3.242 3.551 1.00 0.29 O ATOM 64 CB CYS A 5 -3.226 5.203 3.701 1.00 0.31 C ATOM 65 SG CYS A 5 -2.748 5.235 1.967 1.00 0.35 S ATOM 0 H CYS A 5 -3.474 5.000 6.106 1.00 0.29 H new ATOM 0 HA CYS A 5 -2.906 3.136 4.196 1.00 0.26 H new ATOM 0 HB2 CYS A 5 -4.303 5.054 3.773 1.00 0.31 H new ATOM 0 HB3 CYS A 5 -3.007 6.172 4.151 1.00 0.31 H new ATOM 70 N GLU A 6 -0.315 5.138 4.753 1.00 0.27 N ATOM 71 CA GLU A 6 1.141 5.175 4.668 1.00 0.31 C ATOM 72 C GLU A 6 1.693 3.884 5.228 1.00 0.29 C ATOM 73 O GLU A 6 2.466 3.235 4.545 1.00 0.32 O ATOM 74 CB GLU A 6 1.717 6.351 5.449 1.00 0.38 C ATOM 75 CG GLU A 6 3.223 6.324 5.755 1.00 0.63 C ATOM 76 CD GLU A 6 3.540 7.408 6.756 1.00 1.92 C ATOM 77 OE1 GLU A 6 2.886 8.466 6.678 1.00 2.85 O ATOM 78 OE2 GLU A 6 4.404 7.170 7.627 1.00 3.30 O ATOM 0 H GLU A 6 -0.731 5.924 5.252 1.00 0.27 H new ATOM 0 HA GLU A 6 1.424 5.295 3.622 1.00 0.31 H new ATOM 0 HB2 GLU A 6 1.502 7.263 4.892 1.00 0.38 H new ATOM 0 HB3 GLU A 6 1.182 6.422 6.396 1.00 0.38 H new ATOM 0 HG2 GLU A 6 3.509 5.350 6.152 1.00 0.63 H new ATOM 0 HG3 GLU A 6 3.796 6.477 4.840 1.00 0.63 H new ATOM 85 N GLN A 7 1.344 3.529 6.465 1.00 0.27 N ATOM 86 CA GLN A 7 1.924 2.344 7.067 1.00 0.26 C ATOM 87 C GLN A 7 1.753 1.115 6.171 1.00 0.26 C ATOM 88 O GLN A 7 2.688 0.334 6.042 1.00 0.30 O ATOM 89 CB GLN A 7 1.447 2.114 8.502 1.00 0.27 C ATOM 90 CG GLN A 7 1.862 3.168 9.550 1.00 0.57 C ATOM 91 CD GLN A 7 2.972 4.112 9.103 1.00 1.06 C ATOM 92 OE1 GLN A 7 4.106 3.694 8.886 1.00 2.89 O ATOM 93 NE2 GLN A 7 2.655 5.387 8.946 1.00 0.81 N ATOM 0 H GLN A 7 0.680 4.034 7.051 1.00 0.27 H new ATOM 0 HA GLN A 7 2.996 2.521 7.148 1.00 0.26 H new ATOM 0 HB2 GLN A 7 0.359 2.054 8.493 1.00 0.27 H new ATOM 0 HB3 GLN A 7 1.817 1.143 8.832 1.00 0.27 H new ATOM 0 HG2 GLN A 7 0.986 3.760 9.816 1.00 0.57 H new ATOM 0 HG3 GLN A 7 2.185 2.653 10.455 1.00 0.57 H new ATOM 0 HE21 GLN A 7 1.704 5.703 9.135 1.00 0.81 H new ATOM 0 HE22 GLN A 7 3.362 6.054 8.636 1.00 0.81 H new ATOM 102 N ALA A 8 0.607 0.947 5.508 1.00 0.28 N ATOM 103 CA ALA A 8 0.466 -0.119 4.521 1.00 0.35 C ATOM 104 C ALA A 8 1.597 -0.047 3.482 1.00 0.32 C ATOM 105 O ALA A 8 2.281 -1.044 3.232 1.00 0.35 O ATOM 106 CB ALA A 8 -0.921 -0.072 3.874 1.00 0.41 C ATOM 0 H ALA A 8 -0.223 1.526 5.635 1.00 0.28 H new ATOM 0 HA ALA A 8 0.554 -1.082 5.024 1.00 0.35 H new ATOM 0 HB1 ALA A 8 -1.008 -0.874 3.141 1.00 0.41 H new ATOM 0 HB2 ALA A 8 -1.685 -0.197 4.641 1.00 0.41 H new ATOM 0 HB3 ALA A 8 -1.059 0.889 3.378 1.00 0.41 H new ATOM 112 N MET A 9 1.825 1.138 2.902 1.00 0.29 N ATOM 113 CA MET A 9 2.895 1.349 1.934 1.00 0.34 C ATOM 114 C MET A 9 4.270 1.045 2.519 1.00 0.30 C ATOM 115 O MET A 9 5.082 0.347 1.921 1.00 0.35 O ATOM 116 CB MET A 9 2.911 2.778 1.362 1.00 0.53 C ATOM 117 CG MET A 9 1.602 3.382 0.868 1.00 1.05 C ATOM 118 SD MET A 9 1.856 4.942 -0.017 1.00 0.82 S ATOM 119 CE MET A 9 0.166 5.399 -0.436 1.00 0.66 C ATOM 0 H MET A 9 1.271 1.973 3.094 1.00 0.29 H new ATOM 0 HA MET A 9 2.682 0.650 1.125 1.00 0.34 H new ATOM 0 HB2 MET A 9 3.310 3.438 2.132 1.00 0.53 H new ATOM 0 HB3 MET A 9 3.617 2.794 0.532 1.00 0.53 H new ATOM 0 HG2 MET A 9 1.102 2.671 0.210 1.00 1.05 H new ATOM 0 HG3 MET A 9 0.940 3.552 1.717 1.00 1.05 H new ATOM 0 HE1 MET A 9 0.177 6.261 -1.103 1.00 0.66 H new ATOM 0 HE2 MET A 9 -0.325 4.562 -0.933 1.00 0.66 H new ATOM 0 HE3 MET A 9 -0.379 5.651 0.474 1.00 0.66 H new ATOM 129 N ALA A 10 4.527 1.614 3.684 1.00 0.30 N ATOM 130 CA ALA A 10 5.769 1.582 4.421 1.00 0.40 C ATOM 131 C ALA A 10 6.094 0.152 4.853 1.00 0.40 C ATOM 132 O ALA A 10 7.262 -0.223 4.986 1.00 0.52 O ATOM 133 CB ALA A 10 5.564 2.517 5.612 1.00 0.45 C ATOM 0 H ALA A 10 3.812 2.152 4.174 1.00 0.30 H new ATOM 0 HA ALA A 10 6.618 1.909 3.821 1.00 0.40 H new ATOM 0 HB1 ALA A 10 6.471 2.541 6.216 1.00 0.45 H new ATOM 0 HB2 ALA A 10 5.342 3.522 5.252 1.00 0.45 H new ATOM 0 HB3 ALA A 10 4.733 2.157 6.219 1.00 0.45 H new ATOM 139 N SER A 11 5.057 -0.652 5.070 1.00 0.33 N ATOM 140 CA SER A 11 5.198 -2.065 5.375 1.00 0.40 C ATOM 141 C SER A 11 5.309 -2.871 4.083 1.00 0.36 C ATOM 142 O SER A 11 5.748 -4.017 4.119 1.00 0.47 O ATOM 143 CB SER A 11 4.035 -2.548 6.249 1.00 0.51 C ATOM 144 OG SER A 11 4.085 -1.929 7.526 1.00 1.54 O ATOM 0 H SER A 11 4.088 -0.334 5.038 1.00 0.33 H new ATOM 0 HA SER A 11 6.115 -2.217 5.944 1.00 0.40 H new ATOM 0 HB2 SER A 11 3.087 -2.318 5.763 1.00 0.51 H new ATOM 0 HB3 SER A 11 4.081 -3.631 6.361 1.00 0.51 H new ATOM 0 HG SER A 11 3.689 -1.034 7.471 1.00 1.54 H new ATOM 150 N CYS A 12 4.896 -2.310 2.941 1.00 0.35 N ATOM 151 CA CYS A 12 4.830 -3.021 1.679 1.00 0.45 C ATOM 152 C CYS A 12 3.881 -4.200 1.822 1.00 0.38 C ATOM 153 O CYS A 12 4.072 -5.254 1.218 1.00 0.55 O ATOM 154 CB CYS A 12 6.205 -3.371 1.100 1.00 0.70 C ATOM 155 SG CYS A 12 7.029 -1.937 0.391 1.00 1.98 S ATOM 0 H CYS A 12 4.597 -1.337 2.876 1.00 0.35 H new ATOM 0 HA CYS A 12 4.418 -2.356 0.920 1.00 0.45 H new ATOM 0 HB2 CYS A 12 6.830 -3.796 1.885 1.00 0.70 H new ATOM 0 HB3 CYS A 12 6.090 -4.138 0.334 1.00 0.70 H new ATOM 160 N GLU A 13 2.835 -4.005 2.628 1.00 0.32 N ATOM 161 CA GLU A 13 1.769 -4.963 2.795 1.00 0.41 C ATOM 162 C GLU A 13 0.598 -4.549 1.924 1.00 0.38 C ATOM 163 O GLU A 13 -0.323 -3.868 2.373 1.00 0.41 O ATOM 164 CB GLU A 13 1.378 -5.093 4.273 1.00 0.55 C ATOM 165 CG GLU A 13 2.243 -6.165 4.944 1.00 1.36 C ATOM 166 CD GLU A 13 1.822 -7.562 4.518 1.00 2.31 C ATOM 167 OE1 GLU A 13 1.085 -7.704 3.522 1.00 3.26 O ATOM 168 OE2 GLU A 13 2.215 -8.510 5.227 1.00 3.17 O ATOM 0 H GLU A 13 2.714 -3.160 3.186 1.00 0.32 H new ATOM 0 HA GLU A 13 2.103 -5.951 2.478 1.00 0.41 H new ATOM 0 HB2 GLU A 13 1.509 -4.137 4.779 1.00 0.55 H new ATOM 0 HB3 GLU A 13 0.324 -5.357 4.358 1.00 0.55 H new ATOM 0 HG2 GLU A 13 3.290 -6.004 4.686 1.00 1.36 H new ATOM 0 HG3 GLU A 13 2.164 -6.074 6.027 1.00 1.36 H new ATOM 175 N HIS A 14 0.620 -5.016 0.676 1.00 0.39 N ATOM 176 CA HIS A 14 -0.533 -4.928 -0.203 1.00 0.38 C ATOM 177 C HIS A 14 -1.754 -5.514 0.507 1.00 0.35 C ATOM 178 O HIS A 14 -2.880 -5.101 0.243 1.00 0.43 O ATOM 179 CB HIS A 14 -0.254 -5.628 -1.544 1.00 0.42 C ATOM 180 CG HIS A 14 -1.037 -6.892 -1.804 1.00 0.53 C ATOM 181 ND1 HIS A 14 -2.410 -7.006 -1.900 1.00 0.64 N ATOM 182 CD2 HIS A 14 -0.511 -8.148 -1.888 1.00 0.63 C ATOM 183 CE1 HIS A 14 -2.702 -8.313 -1.995 1.00 0.76 C ATOM 184 NE2 HIS A 14 -1.576 -9.047 -2.014 1.00 0.76 N ATOM 0 H HIS A 14 1.434 -5.462 0.253 1.00 0.39 H new ATOM 0 HA HIS A 14 -0.739 -3.883 -0.433 1.00 0.38 H new ATOM 0 HB2 HIS A 14 -0.461 -4.923 -2.349 1.00 0.42 H new ATOM 0 HB3 HIS A 14 0.809 -5.865 -1.594 1.00 0.42 H new ATOM 0 HD2 HIS A 14 0.538 -8.403 -1.862 1.00 0.63 H new ATOM 0 HE1 HIS A 14 -3.702 -8.718 -2.049 1.00 0.76 H new ATOM 0 HE2 HIS A 14 -1.511 -10.061 -2.103 1.00 0.76 H new ATOM 192 N THR A 15 -1.553 -6.519 1.360 1.00 0.35 N ATOM 193 CA THR A 15 -2.668 -7.184 2.000 1.00 0.46 C ATOM 194 C THR A 15 -3.450 -6.188 2.868 1.00 0.46 C ATOM 195 O THR A 15 -4.656 -6.360 3.048 1.00 0.70 O ATOM 196 CB THR A 15 -2.194 -8.447 2.737 1.00 0.56 C ATOM 197 OG1 THR A 15 -1.514 -8.150 3.937 1.00 0.86 O ATOM 198 CG2 THR A 15 -1.281 -9.307 1.856 1.00 0.75 C ATOM 0 H THR A 15 -0.635 -6.881 1.616 1.00 0.35 H new ATOM 0 HA THR A 15 -3.375 -7.540 1.251 1.00 0.46 H new ATOM 0 HB THR A 15 -3.101 -9.002 2.977 1.00 0.56 H new ATOM 0 HG1 THR A 15 -0.631 -7.779 3.729 1.00 0.86 H new ATOM 0 HG21 THR A 15 -0.966 -10.191 2.411 1.00 0.75 H new ATOM 0 HG22 THR A 15 -1.823 -9.615 0.962 1.00 0.75 H new ATOM 0 HG23 THR A 15 -0.403 -8.728 1.568 1.00 0.75 H new ATOM 206 N MET A 16 -2.791 -5.134 3.366 1.00 0.38 N ATOM 207 CA MET A 16 -3.370 -4.082 4.169 1.00 0.40 C ATOM 208 C MET A 16 -3.518 -2.783 3.375 1.00 0.35 C ATOM 209 O MET A 16 -3.732 -1.716 3.957 1.00 0.45 O ATOM 210 CB MET A 16 -2.478 -3.904 5.397 1.00 0.47 C ATOM 211 CG MET A 16 -3.058 -4.643 6.605 1.00 0.60 C ATOM 212 SD MET A 16 -2.876 -6.442 6.537 1.00 0.81 S ATOM 213 CE MET A 16 -4.583 -6.904 6.211 1.00 1.65 C ATOM 0 H MET A 16 -1.793 -4.998 3.205 1.00 0.38 H new ATOM 0 HA MET A 16 -4.380 -4.352 4.478 1.00 0.40 H new ATOM 0 HB2 MET A 16 -1.477 -4.279 5.182 1.00 0.47 H new ATOM 0 HB3 MET A 16 -2.378 -2.843 5.628 1.00 0.47 H new ATOM 0 HG2 MET A 16 -2.572 -4.275 7.509 1.00 0.60 H new ATOM 0 HG3 MET A 16 -4.117 -4.400 6.690 1.00 0.60 H new ATOM 0 HE1 MET A 16 -4.606 -7.744 5.517 1.00 1.65 H new ATOM 0 HE2 MET A 16 -5.067 -7.191 7.145 1.00 1.65 H new ATOM 0 HE3 MET A 16 -5.112 -6.057 5.774 1.00 1.65 H new ATOM 223 N CYS A 17 -3.508 -2.844 2.044 1.00 0.32 N ATOM 224 CA CYS A 17 -3.813 -1.676 1.239 1.00 0.34 C ATOM 225 C CYS A 17 -5.211 -1.140 1.557 1.00 0.32 C ATOM 226 O CYS A 17 -5.519 -0.003 1.214 1.00 0.36 O ATOM 227 CB CYS A 17 -3.666 -1.993 -0.249 1.00 0.44 C ATOM 228 SG CYS A 17 -2.176 -1.340 -1.014 1.00 0.68 S ATOM 0 H CYS A 17 -3.293 -3.686 1.509 1.00 0.32 H new ATOM 0 HA CYS A 17 -3.096 -0.894 1.488 1.00 0.34 H new ATOM 0 HB2 CYS A 17 -3.680 -3.075 -0.379 1.00 0.44 H new ATOM 0 HB3 CYS A 17 -4.533 -1.597 -0.778 1.00 0.44 H new ATOM 233 N GLY A 18 -6.054 -1.913 2.246 1.00 0.33 N ATOM 234 CA GLY A 18 -7.374 -1.489 2.675 1.00 0.40 C ATOM 235 C GLY A 18 -7.339 -0.320 3.663 1.00 0.34 C ATOM 236 O GLY A 18 -8.371 0.314 3.883 1.00 0.49 O ATOM 0 H GLY A 18 -5.827 -2.868 2.523 1.00 0.33 H new ATOM 0 HA2 GLY A 18 -7.958 -1.201 1.801 1.00 0.40 H new ATOM 0 HA3 GLY A 18 -7.887 -2.332 3.137 1.00 0.40 H new ATOM 240 N TYR A 19 -6.187 -0.018 4.275 1.00 0.25 N ATOM 241 CA TYR A 19 -6.016 1.212 5.043 1.00 0.29 C ATOM 242 C TYR A 19 -5.915 2.442 4.130 1.00 0.36 C ATOM 243 O TYR A 19 -6.151 3.564 4.580 1.00 0.70 O ATOM 244 CB TYR A 19 -4.797 1.083 5.962 1.00 0.33 C ATOM 245 CG TYR A 19 -5.068 0.245 7.196 1.00 0.51 C ATOM 246 CD1 TYR A 19 -5.717 0.835 8.295 1.00 1.05 C ATOM 247 CD2 TYR A 19 -4.766 -1.130 7.223 1.00 1.00 C ATOM 248 CE1 TYR A 19 -6.052 0.059 9.417 1.00 1.42 C ATOM 249 CE2 TYR A 19 -5.075 -1.897 8.360 1.00 1.22 C ATOM 250 CZ TYR A 19 -5.709 -1.300 9.459 1.00 1.28 C ATOM 251 OH TYR A 19 -6.154 -2.061 10.493 1.00 1.73 O ATOM 0 H TYR A 19 -5.360 -0.614 4.250 1.00 0.25 H new ATOM 0 HA TYR A 19 -6.901 1.361 5.662 1.00 0.29 H new ATOM 0 HB2 TYR A 19 -3.973 0.639 5.403 1.00 0.33 H new ATOM 0 HB3 TYR A 19 -4.474 2.078 6.269 1.00 0.33 H new ATOM 0 HD1 TYR A 19 -5.959 1.887 8.276 1.00 1.05 H new ATOM 0 HD2 TYR A 19 -4.296 -1.596 6.369 1.00 1.00 H new ATOM 0 HE1 TYR A 19 -6.574 0.510 10.248 1.00 1.42 H new ATOM 0 HE2 TYR A 19 -4.824 -2.947 8.387 1.00 1.22 H new ATOM 0 HH TYR A 19 -5.391 -2.364 11.029 1.00 1.73 H new ATOM 261 N CYS A 20 -5.574 2.245 2.857 1.00 0.24 N ATOM 262 CA CYS A 20 -5.741 3.222 1.784 1.00 0.26 C ATOM 263 C CYS A 20 -7.109 2.975 1.148 1.00 0.37 C ATOM 264 O CYS A 20 -7.856 2.106 1.601 1.00 0.76 O ATOM 265 CB CYS A 20 -4.625 3.069 0.744 1.00 0.26 C ATOM 266 SG CYS A 20 -2.940 3.260 1.348 1.00 0.30 S ATOM 0 H CYS A 20 -5.160 1.371 2.534 1.00 0.24 H new ATOM 0 HA CYS A 20 -5.684 4.237 2.177 1.00 0.26 H new ATOM 0 HB2 CYS A 20 -4.715 2.083 0.288 1.00 0.26 H new ATOM 0 HB3 CYS A 20 -4.790 3.802 -0.046 1.00 0.26 H new ATOM 271 N GLN A 21 -7.473 3.735 0.115 1.00 0.28 N ATOM 272 CA GLN A 21 -8.739 3.570 -0.587 1.00 0.30 C ATOM 273 C GLN A 21 -8.676 4.310 -1.921 1.00 0.39 C ATOM 274 O GLN A 21 -7.734 5.065 -2.144 1.00 0.50 O ATOM 275 CB GLN A 21 -9.906 4.058 0.289 1.00 0.44 C ATOM 276 CG GLN A 21 -9.767 5.519 0.751 1.00 1.19 C ATOM 277 CD GLN A 21 -10.766 5.822 1.862 1.00 1.86 C ATOM 278 OE1 GLN A 21 -11.919 6.147 1.598 1.00 2.85 O ATOM 279 NE2 GLN A 21 -10.359 5.682 3.113 1.00 2.68 N ATOM 0 H GLN A 21 -6.892 4.486 -0.258 1.00 0.28 H new ATOM 0 HA GLN A 21 -8.914 2.514 -0.792 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -10.836 3.950 -0.268 1.00 0.44 H new ATOM 0 HB3 GLN A 21 -9.983 3.415 1.166 1.00 0.44 H new ATOM 0 HG2 GLN A 21 -8.752 5.700 1.106 1.00 1.19 H new ATOM 0 HG3 GLN A 21 -9.935 6.191 -0.091 1.00 1.19 H new ATOM 0 HE21 GLN A 21 -9.395 5.411 3.308 1.00 2.68 H new ATOM 0 HE22 GLN A 21 -11.009 5.845 3.882 1.00 2.68 H new ATOM 288 N GLY A 22 -9.647 4.102 -2.809 1.00 0.48 N ATOM 289 CA GLY A 22 -9.704 4.766 -4.107 1.00 0.60 C ATOM 290 C GLY A 22 -8.341 4.719 -4.809 1.00 0.48 C ATOM 291 O GLY A 22 -7.686 3.673 -4.760 1.00 0.58 O ATOM 0 H GLY A 22 -10.423 3.461 -2.644 1.00 0.48 H new ATOM 0 HA2 GLY A 22 -10.456 4.285 -4.733 1.00 0.60 H new ATOM 0 HA3 GLY A 22 -10.014 5.803 -3.976 1.00 0.60 H new ATOM 295 N PRO A 23 -7.860 5.817 -5.413 1.00 0.44 N ATOM 296 CA PRO A 23 -6.582 5.815 -6.106 1.00 0.50 C ATOM 297 C PRO A 23 -5.415 5.564 -5.149 1.00 0.33 C ATOM 298 O PRO A 23 -4.389 5.013 -5.554 1.00 0.38 O ATOM 299 CB PRO A 23 -6.492 7.167 -6.814 1.00 0.81 C ATOM 300 CG PRO A 23 -7.364 8.078 -5.953 1.00 0.84 C ATOM 301 CD PRO A 23 -8.466 7.139 -5.457 1.00 0.63 C ATOM 0 HA PRO A 23 -6.517 5.000 -6.827 1.00 0.50 H new ATOM 0 HB2 PRO A 23 -5.464 7.526 -6.865 1.00 0.81 H new ATOM 0 HB3 PRO A 23 -6.860 7.109 -7.838 1.00 0.81 H new ATOM 0 HG2 PRO A 23 -6.801 8.511 -5.126 1.00 0.84 H new ATOM 0 HG3 PRO A 23 -7.772 8.908 -6.530 1.00 0.84 H new ATOM 0 HD2 PRO A 23 -8.824 7.440 -4.472 1.00 0.63 H new ATOM 0 HD3 PRO A 23 -9.326 7.154 -6.127 1.00 0.63 H new ATOM 309 N LEU A 24 -5.558 5.936 -3.875 1.00 0.29 N ATOM 310 CA LEU A 24 -4.579 5.598 -2.866 1.00 0.27 C ATOM 311 C LEU A 24 -4.427 4.084 -2.719 1.00 0.21 C ATOM 312 O LEU A 24 -3.330 3.632 -2.413 1.00 0.21 O ATOM 313 CB LEU A 24 -4.875 6.275 -1.522 1.00 0.32 C ATOM 314 CG LEU A 24 -4.344 7.704 -1.416 1.00 0.40 C ATOM 315 CD1 LEU A 24 -4.663 8.202 -0.009 1.00 0.49 C ATOM 316 CD2 LEU A 24 -2.827 7.721 -1.584 1.00 0.39 C ATOM 0 H LEU A 24 -6.351 6.474 -3.526 1.00 0.29 H new ATOM 0 HA LEU A 24 -3.621 5.990 -3.207 1.00 0.27 H new ATOM 0 HB2 LEU A 24 -5.953 6.286 -1.362 1.00 0.32 H new ATOM 0 HB3 LEU A 24 -4.440 5.676 -0.722 1.00 0.32 H new ATOM 0 HG LEU A 24 -4.799 8.325 -2.188 1.00 0.40 H new ATOM 0 HD11 LEU A 24 -4.299 9.223 0.107 1.00 0.49 H new ATOM 0 HD12 LEU A 24 -5.741 8.182 0.148 1.00 0.49 H new ATOM 0 HD13 LEU A 24 -4.177 7.558 0.724 1.00 0.49 H new ATOM 0 HD21 LEU A 24 -2.464 8.746 -1.506 1.00 0.39 H new ATOM 0 HD22 LEU A 24 -2.368 7.113 -0.805 1.00 0.39 H new ATOM 0 HD23 LEU A 24 -2.565 7.316 -2.562 1.00 0.39 H new ATOM 328 N TYR A 25 -5.483 3.295 -2.935 1.00 0.25 N ATOM 329 CA TYR A 25 -5.384 1.840 -2.857 1.00 0.18 C ATOM 330 C TYR A 25 -4.453 1.403 -3.983 1.00 0.18 C ATOM 331 O TYR A 25 -3.438 0.763 -3.754 1.00 0.18 O ATOM 332 CB TYR A 25 -6.768 1.200 -3.001 1.00 0.22 C ATOM 333 CG TYR A 25 -6.792 -0.296 -2.768 1.00 0.31 C ATOM 334 CD1 TYR A 25 -6.328 -1.206 -3.738 1.00 1.37 C ATOM 335 CD2 TYR A 25 -7.188 -0.766 -1.503 1.00 2.07 C ATOM 336 CE1 TYR A 25 -6.155 -2.560 -3.398 1.00 1.12 C ATOM 337 CE2 TYR A 25 -7.063 -2.127 -1.188 1.00 2.42 C ATOM 338 CZ TYR A 25 -6.487 -3.011 -2.109 1.00 1.09 C ATOM 339 OH TYR A 25 -6.106 -4.242 -1.666 1.00 1.67 O ATOM 0 H TYR A 25 -6.414 3.642 -3.165 1.00 0.25 H new ATOM 0 HA TYR A 25 -4.991 1.522 -1.892 1.00 0.18 H new ATOM 0 HB2 TYR A 25 -7.450 1.676 -2.297 1.00 0.22 H new ATOM 0 HB3 TYR A 25 -7.148 1.406 -4.002 1.00 0.22 H new ATOM 0 HD1 TYR A 25 -6.106 -0.866 -4.739 1.00 1.37 H new ATOM 0 HD2 TYR A 25 -7.589 -0.078 -0.773 1.00 2.07 H new ATOM 0 HE1 TYR A 25 -5.766 -3.254 -4.129 1.00 1.12 H new ATOM 0 HE2 TYR A 25 -7.411 -2.494 -0.234 1.00 2.42 H new ATOM 0 HH TYR A 25 -6.427 -4.374 -0.750 1.00 1.67 H new ATOM 349 N MET A 26 -4.752 1.779 -5.224 1.00 0.24 N ATOM 350 CA MET A 26 -3.885 1.405 -6.323 1.00 0.25 C ATOM 351 C MET A 26 -2.469 1.951 -6.119 1.00 0.17 C ATOM 352 O MET A 26 -1.499 1.330 -6.544 1.00 0.21 O ATOM 353 CB MET A 26 -4.528 1.810 -7.653 1.00 0.43 C ATOM 354 CG MET A 26 -5.324 0.606 -8.173 1.00 0.99 C ATOM 355 SD MET A 26 -6.179 0.795 -9.750 1.00 1.85 S ATOM 356 CE MET A 26 -6.728 -0.915 -9.943 1.00 2.23 C ATOM 0 H MET A 26 -5.570 2.330 -5.484 1.00 0.24 H new ATOM 0 HA MET A 26 -3.770 0.321 -6.352 1.00 0.25 H new ATOM 0 HB2 MET A 26 -5.183 2.670 -7.515 1.00 0.43 H new ATOM 0 HB3 MET A 26 -3.764 2.103 -8.373 1.00 0.43 H new ATOM 0 HG2 MET A 26 -4.640 -0.238 -8.260 1.00 0.99 H new ATOM 0 HG3 MET A 26 -6.064 0.340 -7.418 1.00 0.99 H new ATOM 0 HE1 MET A 26 -7.287 -1.015 -10.874 1.00 2.23 H new ATOM 0 HE2 MET A 26 -5.861 -1.575 -9.968 1.00 2.23 H new ATOM 0 HE3 MET A 26 -7.368 -1.188 -9.104 1.00 2.23 H new ATOM 366 N THR A 27 -2.332 3.086 -5.435 1.00 0.19 N ATOM 367 CA THR A 27 -1.031 3.710 -5.306 1.00 0.20 C ATOM 368 C THR A 27 -0.226 2.866 -4.306 1.00 0.19 C ATOM 369 O THR A 27 0.892 2.437 -4.599 1.00 0.23 O ATOM 370 CB THR A 27 -1.223 5.149 -4.836 1.00 0.36 C ATOM 371 OG1 THR A 27 -1.514 5.958 -5.965 1.00 0.54 O ATOM 372 CG2 THR A 27 0.064 5.740 -4.247 1.00 0.39 C ATOM 0 H THR A 27 -3.095 3.579 -4.972 1.00 0.19 H new ATOM 0 HA THR A 27 -0.488 3.750 -6.250 1.00 0.20 H new ATOM 0 HB THR A 27 -2.014 5.136 -4.087 1.00 0.36 H new ATOM 0 HG1 THR A 27 -2.471 5.904 -6.168 1.00 0.54 H new ATOM 0 HG21 THR A 27 -0.120 6.765 -3.926 1.00 0.39 H new ATOM 0 HG22 THR A 27 0.380 5.143 -3.392 1.00 0.39 H new ATOM 0 HG23 THR A 27 0.848 5.732 -5.004 1.00 0.39 H new ATOM 380 N CYS A 28 -0.799 2.599 -3.125 1.00 0.18 N ATOM 381 CA CYS A 28 -0.172 1.700 -2.171 1.00 0.19 C ATOM 382 C CYS A 28 0.068 0.351 -2.817 1.00 0.17 C ATOM 383 O CYS A 28 1.070 -0.269 -2.492 1.00 0.20 O ATOM 384 CB CYS A 28 -0.975 1.567 -0.874 1.00 0.24 C ATOM 385 SG CYS A 28 -2.544 0.699 -0.926 1.00 1.08 S ATOM 0 H CYS A 28 -1.688 2.993 -2.817 1.00 0.18 H new ATOM 0 HA CYS A 28 0.788 2.132 -1.887 1.00 0.19 H new ATOM 0 HB2 CYS A 28 -0.342 1.065 -0.142 1.00 0.24 H new ATOM 0 HB3 CYS A 28 -1.164 2.572 -0.496 1.00 0.24 H new ATOM 390 N ILE A 29 -0.773 -0.109 -3.748 1.00 0.18 N ATOM 391 CA ILE A 29 -0.516 -1.362 -4.421 1.00 0.21 C ATOM 392 C ILE A 29 0.788 -1.239 -5.186 1.00 0.24 C ATOM 393 O ILE A 29 1.722 -1.992 -4.937 1.00 0.27 O ATOM 394 CB ILE A 29 -1.666 -1.841 -5.321 1.00 0.28 C ATOM 395 CG1 ILE A 29 -2.889 -2.338 -4.533 1.00 0.32 C ATOM 396 CG2 ILE A 29 -1.164 -2.964 -6.235 1.00 0.33 C ATOM 397 CD1 ILE A 29 -2.623 -3.588 -3.695 1.00 0.29 C ATOM 0 H ILE A 29 -1.625 0.369 -4.042 1.00 0.18 H new ATOM 0 HA ILE A 29 -0.435 -2.138 -3.660 1.00 0.21 H new ATOM 0 HB ILE A 29 -1.991 -0.978 -5.903 1.00 0.28 H new ATOM 0 HG12 ILE A 29 -3.234 -1.539 -3.876 1.00 0.32 H new ATOM 0 HG13 ILE A 29 -3.698 -2.548 -5.232 1.00 0.32 H new ATOM 0 HG21 ILE A 29 -1.979 -3.305 -6.874 1.00 0.33 H new ATOM 0 HG22 ILE A 29 -0.348 -2.592 -6.855 1.00 0.33 H new ATOM 0 HG23 ILE A 29 -0.807 -3.796 -5.627 1.00 0.33 H new ATOM 0 HD11 ILE A 29 -3.534 -3.875 -3.170 1.00 0.29 H new ATOM 0 HD12 ILE A 29 -2.308 -4.403 -4.347 1.00 0.29 H new ATOM 0 HD13 ILE A 29 -1.837 -3.379 -2.970 1.00 0.29 H new ATOM 409 N GLY A 30 0.838 -0.288 -6.112 1.00 0.26 N ATOM 410 CA GLY A 30 2.002 0.008 -6.924 1.00 0.34 C ATOM 411 C GLY A 30 3.294 -0.023 -6.118 1.00 0.38 C ATOM 412 O GLY A 30 4.293 -0.551 -6.596 1.00 0.64 O ATOM 0 H GLY A 30 0.042 0.315 -6.321 1.00 0.26 H new ATOM 0 HA2 GLY A 30 2.067 -0.714 -7.738 1.00 0.34 H new ATOM 0 HA3 GLY A 30 1.884 0.991 -7.379 1.00 0.34 H new ATOM 416 N ILE A 31 3.254 0.534 -4.906 1.00 0.30 N ATOM 417 CA ILE A 31 4.383 0.582 -3.989 1.00 0.38 C ATOM 418 C ILE A 31 4.644 -0.772 -3.321 1.00 0.45 C ATOM 419 O ILE A 31 5.773 -1.255 -3.319 1.00 0.69 O ATOM 420 CB ILE A 31 4.121 1.705 -2.964 1.00 0.40 C ATOM 421 CG1 ILE A 31 4.566 3.044 -3.574 1.00 0.45 C ATOM 422 CG2 ILE A 31 4.839 1.444 -1.634 1.00 0.53 C ATOM 423 CD1 ILE A 31 3.992 4.254 -2.828 1.00 0.48 C ATOM 0 H ILE A 31 2.413 0.973 -4.531 1.00 0.30 H new ATOM 0 HA ILE A 31 5.295 0.804 -4.542 1.00 0.38 H new ATOM 0 HB ILE A 31 3.055 1.736 -2.741 1.00 0.40 H new ATOM 0 HG12 ILE A 31 5.655 3.099 -3.564 1.00 0.45 H new ATOM 0 HG13 ILE A 31 4.254 3.085 -4.618 1.00 0.45 H new ATOM 0 HG21 ILE A 31 4.628 2.258 -0.941 1.00 0.53 H new ATOM 0 HG22 ILE A 31 4.486 0.505 -1.208 1.00 0.53 H new ATOM 0 HG23 ILE A 31 5.914 1.383 -1.806 1.00 0.53 H new ATOM 0 HD11 ILE A 31 4.339 5.172 -3.302 1.00 0.48 H new ATOM 0 HD12 ILE A 31 2.903 4.218 -2.860 1.00 0.48 H new ATOM 0 HD13 ILE A 31 4.325 4.233 -1.790 1.00 0.48 H new ATOM 435 N THR A 32 3.636 -1.347 -2.672 1.00 0.29 N ATOM 436 CA THR A 32 3.789 -2.565 -1.888 1.00 0.28 C ATOM 437 C THR A 32 4.212 -3.718 -2.782 1.00 0.38 C ATOM 438 O THR A 32 5.181 -4.418 -2.511 1.00 0.64 O ATOM 439 CB THR A 32 2.484 -2.894 -1.142 1.00 0.20 C ATOM 440 OG1 THR A 32 1.397 -2.944 -2.039 1.00 0.25 O ATOM 441 CG2 THR A 32 2.179 -1.833 -0.073 1.00 0.34 C ATOM 0 H THR A 32 2.685 -0.978 -2.676 1.00 0.29 H new ATOM 0 HA THR A 32 4.570 -2.407 -1.145 1.00 0.28 H new ATOM 0 HB THR A 32 2.620 -3.865 -0.667 1.00 0.20 H new ATOM 0 HG1 THR A 32 1.108 -2.033 -2.254 1.00 0.25 H new ATOM 0 HG21 THR A 32 1.252 -2.089 0.440 1.00 0.34 H new ATOM 0 HG22 THR A 32 2.995 -1.799 0.649 1.00 0.34 H new ATOM 0 HG23 THR A 32 2.074 -0.858 -0.548 1.00 0.34 H new ATOM 449 N THR A 33 3.465 -3.900 -3.864 1.00 0.30 N ATOM 450 CA THR A 33 3.686 -4.973 -4.803 1.00 0.35 C ATOM 451 C THR A 33 4.862 -4.635 -5.740 1.00 0.43 C ATOM 452 O THR A 33 5.142 -5.407 -6.657 1.00 0.52 O ATOM 453 CB THR A 33 2.351 -5.318 -5.494 1.00 0.32 C ATOM 454 OG1 THR A 33 1.925 -4.323 -6.399 1.00 0.30 O ATOM 455 CG2 THR A 33 1.228 -5.538 -4.485 1.00 0.32 C ATOM 0 H THR A 33 2.681 -3.295 -4.110 1.00 0.30 H new ATOM 0 HA THR A 33 4.002 -5.888 -4.302 1.00 0.35 H new ATOM 0 HB THR A 33 2.553 -6.238 -6.043 1.00 0.32 H new ATOM 0 HG1 THR A 33 1.850 -3.465 -5.931 1.00 0.30 H new ATOM 0 HG21 THR A 33 0.306 -5.779 -5.014 1.00 0.32 H new ATOM 0 HG22 THR A 33 1.491 -6.362 -3.821 1.00 0.32 H new ATOM 0 HG23 THR A 33 1.084 -4.631 -3.898 1.00 0.32 H new ATOM 463 N ASP A 34 5.544 -3.493 -5.542 1.00 0.44 N ATOM 464 CA ASP A 34 6.764 -3.177 -6.271 1.00 0.55 C ATOM 465 C ASP A 34 7.825 -4.224 -5.927 1.00 0.36 C ATOM 466 O ASP A 34 8.150 -4.370 -4.744 1.00 0.43 O ATOM 467 CB ASP A 34 7.285 -1.797 -5.838 1.00 0.89 C ATOM 468 CG ASP A 34 8.406 -1.275 -6.699 1.00 1.06 C ATOM 469 OD1 ASP A 34 8.993 -2.037 -7.485 1.00 1.91 O ATOM 470 OD2 ASP A 34 8.668 -0.055 -6.601 1.00 2.15 O ATOM 0 H ASP A 34 5.260 -2.775 -4.876 1.00 0.44 H new ATOM 0 HA ASP A 34 6.557 -3.173 -7.341 1.00 0.55 H new ATOM 0 HB2 ASP A 34 6.461 -1.084 -5.859 1.00 0.89 H new ATOM 0 HB3 ASP A 34 7.629 -1.856 -4.805 1.00 0.89 H new ATOM 475 N PRO A 35 8.395 -4.951 -6.899 1.00 0.48 N ATOM 476 CA PRO A 35 9.512 -5.833 -6.617 1.00 0.64 C ATOM 477 C PRO A 35 10.674 -5.062 -5.985 1.00 0.66 C ATOM 478 O PRO A 35 11.405 -5.625 -5.173 1.00 0.90 O ATOM 479 CB PRO A 35 9.888 -6.482 -7.952 1.00 0.87 C ATOM 480 CG PRO A 35 9.346 -5.513 -9.000 1.00 0.84 C ATOM 481 CD PRO A 35 8.126 -4.884 -8.326 1.00 0.66 C ATOM 0 HA PRO A 35 9.250 -6.600 -5.888 1.00 0.64 H new ATOM 0 HB2 PRO A 35 10.967 -6.608 -8.045 1.00 0.87 H new ATOM 0 HB3 PRO A 35 9.442 -7.471 -8.055 1.00 0.87 H new ATOM 0 HG2 PRO A 35 10.087 -4.760 -9.268 1.00 0.84 H new ATOM 0 HG3 PRO A 35 9.072 -6.031 -9.919 1.00 0.84 H new ATOM 0 HD2 PRO A 35 7.986 -3.853 -8.651 1.00 0.66 H new ATOM 0 HD3 PRO A 35 7.215 -5.425 -8.580 1.00 0.66 H new ATOM 489 N GLU A 36 10.836 -3.776 -6.311 1.00 0.62 N ATOM 490 CA GLU A 36 11.916 -2.950 -5.826 1.00 0.82 C ATOM 491 C GLU A 36 11.739 -2.543 -4.366 1.00 0.83 C ATOM 492 O GLU A 36 12.651 -1.955 -3.782 1.00 1.13 O ATOM 493 CB GLU A 36 12.027 -1.751 -6.777 1.00 1.04 C ATOM 494 CG GLU A 36 13.228 -0.865 -6.490 1.00 1.75 C ATOM 495 CD GLU A 36 13.367 0.183 -7.562 1.00 1.99 C ATOM 496 OE1 GLU A 36 14.001 -0.114 -8.596 1.00 2.52 O ATOM 497 OE2 GLU A 36 12.776 1.264 -7.386 1.00 2.62 O ATOM 0 H GLU A 36 10.199 -3.281 -6.935 1.00 0.62 H new ATOM 0 HA GLU A 36 12.850 -3.512 -5.827 1.00 0.82 H new ATOM 0 HB2 GLU A 36 12.089 -2.114 -7.803 1.00 1.04 H new ATOM 0 HB3 GLU A 36 11.118 -1.154 -6.705 1.00 1.04 H new ATOM 0 HG2 GLU A 36 13.113 -0.388 -5.517 1.00 1.75 H new ATOM 0 HG3 GLU A 36 14.133 -1.470 -6.443 1.00 1.75 H new ATOM 504 N CYS A 37 10.582 -2.825 -3.773 1.00 0.69 N ATOM 505 CA CYS A 37 10.300 -2.456 -2.395 1.00 0.91 C ATOM 506 C CYS A 37 11.405 -2.943 -1.470 1.00 1.20 C ATOM 507 O CYS A 37 11.487 -4.131 -1.162 1.00 1.45 O ATOM 508 CB CYS A 37 8.953 -2.954 -1.878 1.00 0.90 C ATOM 509 SG CYS A 37 8.919 -2.647 -0.090 1.00 1.78 S ATOM 0 H CYS A 37 9.817 -3.315 -4.236 1.00 0.69 H new ATOM 0 HA CYS A 37 10.254 -1.367 -2.394 1.00 0.91 H new ATOM 0 HB2 CYS A 37 8.134 -2.433 -2.374 1.00 0.90 H new ATOM 0 HB3 CYS A 37 8.829 -4.016 -2.089 1.00 0.90 H new ATOM 514 N GLY A 38 12.252 -2.009 -1.053 1.00 1.40 N ATOM 515 CA GLY A 38 13.373 -2.261 -0.170 1.00 1.72 C ATOM 516 C GLY A 38 14.217 -3.433 -0.669 1.00 1.63 C ATOM 517 O GLY A 38 14.662 -4.258 0.135 1.00 1.94 O ATOM 0 H GLY A 38 12.171 -1.031 -1.330 1.00 1.40 H new ATOM 0 HA2 GLY A 38 13.993 -1.367 -0.100 1.00 1.72 H new ATOM 0 HA3 GLY A 38 13.007 -2.474 0.834 1.00 1.72 H new ATOM 521 N LEU A 39 14.382 -3.538 -1.988 1.00 1.41 N ATOM 522 CA LEU A 39 15.170 -4.576 -2.633 1.00 1.61 C ATOM 523 C LEU A 39 16.568 -4.014 -2.904 1.00 2.25 C ATOM 524 O LEU A 39 16.647 -2.896 -3.426 1.00 2.66 O ATOM 525 CB LEU A 39 14.451 -5.025 -3.906 1.00 1.84 C ATOM 526 CG LEU A 39 14.788 -6.441 -4.400 1.00 2.24 C ATOM 527 CD1 LEU A 39 16.116 -6.528 -5.157 1.00 2.61 C ATOM 528 CD2 LEU A 39 14.661 -7.535 -3.334 1.00 3.25 C ATOM 0 H LEU A 39 13.959 -2.886 -2.649 1.00 1.41 H new ATOM 0 HA LEU A 39 15.281 -5.457 -2.000 1.00 1.61 H new ATOM 0 HB2 LEU A 39 13.376 -4.967 -3.734 1.00 1.84 H new ATOM 0 HB3 LEU A 39 14.685 -4.318 -4.702 1.00 1.84 H new ATOM 0 HG LEU A 39 14.002 -6.650 -5.126 1.00 2.24 H new ATOM 0 HD11 LEU A 39 16.287 -7.557 -5.475 1.00 2.61 H new ATOM 0 HD12 LEU A 39 16.079 -5.879 -6.032 1.00 2.61 H new ATOM 0 HD13 LEU A 39 16.929 -6.210 -4.504 1.00 2.61 H new ATOM 0 HD21 LEU A 39 14.917 -8.500 -3.771 1.00 3.25 H new ATOM 0 HD22 LEU A 39 15.339 -7.319 -2.508 1.00 3.25 H new ATOM 0 HD23 LEU A 39 13.636 -7.565 -2.964 1.00 3.25 H new ATOM 540 N PRO A 40 17.657 -4.701 -2.531 1.00 2.68 N ATOM 541 CA PRO A 40 19.006 -4.209 -2.710 1.00 3.52 C ATOM 542 C PRO A 40 19.633 -4.864 -3.942 1.00 4.07 C ATOM 543 O PRO A 40 19.421 -6.048 -4.181 1.00 4.96 O ATOM 544 CB PRO A 40 19.707 -4.608 -1.417 1.00 3.66 C ATOM 545 CG PRO A 40 19.078 -5.957 -1.072 1.00 3.22 C ATOM 546 CD PRO A 40 17.696 -5.917 -1.737 1.00 2.67 C ATOM 547 OXT PRO A 40 20.501 -4.269 -4.578 1.00 4.46 O ATOM 0 HA PRO A 40 19.071 -3.135 -2.884 1.00 3.52 H new ATOM 0 HB2 PRO A 40 20.785 -4.691 -1.554 1.00 3.66 H new ATOM 0 HB3 PRO A 40 19.542 -3.874 -0.628 1.00 3.66 H new ATOM 0 HG2 PRO A 40 19.678 -6.784 -1.453 1.00 3.22 H new ATOM 0 HG3 PRO A 40 18.996 -6.093 0.006 1.00 3.22 H new ATOM 0 HD2 PRO A 40 17.541 -6.795 -2.364 1.00 2.67 H new ATOM 0 HD3 PRO A 40 16.904 -5.917 -0.988 1.00 2.67 H new TER 555 PRO A 40