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 3 MET CE :methyl 180:sc= -0.174 (180deg=-0.174) USER MOD Set 1.2: A 11 SER OG : rot 1:sc= 1.09 USER MOD Set 2.1: A 4 THR OG1 : rot -117:sc= 0.111! USER MOD Set 2.2: A 7 GLN : amide:sc= -0.508 K(o=-0.4,f=-2) USER MOD Single : A 1 ASP N :NH3+ 144:sc= 1.06 (180deg=-0.128) USER MOD Single : A 9 MET CE :methyl -166:sc= 0 (180deg=-0.155) USER MOD Single : A 14 HIS : no HD1:sc= -0.496 K(o=-0.5,f=-1.8!) USER MOD Single : A 15 THR OG1 : rot 84:sc= 0.125 USER MOD Single : A 16 MET CE :methyl -172:sc=-0.00781 (180deg=-0.0522) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 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 169:sc= 0 (180deg=-0.0849) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -74:sc= 1.07 USER MOD Single : A 33 THR OG1 : rot -65:sc= 0.574 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.826 0.041 9.606 1.00 5.65 N ATOM 2 CA ASP A 1 -9.169 0.806 10.820 1.00 4.54 C ATOM 3 C ASP A 1 -7.950 1.532 11.403 1.00 3.42 C ATOM 4 O ASP A 1 -7.686 2.668 11.007 1.00 3.90 O ATOM 5 CB ASP A 1 -10.202 0.167 11.776 1.00 5.50 C ATOM 6 CG ASP A 1 -10.221 -1.342 11.799 1.00 6.28 C ATOM 7 OD1 ASP A 1 -10.311 -1.926 10.702 1.00 6.92 O ATOM 8 OD2 ASP A 1 -10.200 -1.912 12.908 1.00 6.83 O ATOM 0 H1 ASP A 1 -9.379 -0.839 9.582 1.00 5.65 H new ATOM 0 H2 ASP A 1 -9.045 0.610 8.764 1.00 5.65 H new ATOM 0 H3 ASP A 1 -7.812 -0.188 9.615 1.00 5.65 H new ATOM 0 HA ASP A 1 -9.812 1.628 10.505 1.00 4.54 H new ATOM 0 HB2 ASP A 1 -10.006 0.526 12.786 1.00 5.50 H new ATOM 0 HB3 ASP A 1 -11.195 0.521 11.499 1.00 5.50 H new ATOM 15 N PRO A 2 -7.170 0.917 12.292 1.00 2.24 N ATOM 16 CA PRO A 2 -5.855 1.395 12.690 1.00 1.54 C ATOM 17 C PRO A 2 -4.921 1.331 11.481 1.00 1.42 C ATOM 18 O PRO A 2 -5.345 0.866 10.427 1.00 2.40 O ATOM 19 CB PRO A 2 -5.410 0.431 13.792 1.00 1.44 C ATOM 20 CG PRO A 2 -6.105 -0.876 13.409 1.00 1.78 C ATOM 21 CD PRO A 2 -7.409 -0.416 12.755 1.00 2.18 C ATOM 0 HA PRO A 2 -5.853 2.426 13.045 1.00 1.54 H new ATOM 0 HB2 PRO A 2 -4.326 0.319 13.817 1.00 1.44 H new ATOM 0 HB3 PRO A 2 -5.717 0.777 14.779 1.00 1.44 H new ATOM 0 HG2 PRO A 2 -5.498 -1.465 12.721 1.00 1.78 H new ATOM 0 HG3 PRO A 2 -6.294 -1.500 14.283 1.00 1.78 H new ATOM 0 HD2 PRO A 2 -7.684 -1.072 11.929 1.00 2.18 H new ATOM 0 HD3 PRO A 2 -8.233 -0.439 13.469 1.00 2.18 H new ATOM 29 N MET A 3 -3.667 1.758 11.651 1.00 0.88 N ATOM 30 CA MET A 3 -2.601 1.684 10.662 1.00 0.58 C ATOM 31 C MET A 3 -2.879 2.570 9.456 1.00 0.59 C ATOM 32 O MET A 3 -3.899 2.462 8.782 1.00 1.11 O ATOM 33 CB MET A 3 -2.310 0.238 10.276 1.00 0.83 C ATOM 34 CG MET A 3 -0.995 0.113 9.504 1.00 0.84 C ATOM 35 SD MET A 3 -0.473 -1.618 9.352 1.00 1.32 S ATOM 36 CE MET A 3 1.124 -1.504 8.533 1.00 1.62 C ATOM 0 H MET A 3 -3.358 2.184 12.525 1.00 0.88 H new ATOM 0 HA MET A 3 -1.695 2.079 11.121 1.00 0.58 H new ATOM 0 HB2 MET A 3 -2.264 -0.377 11.175 1.00 0.83 H new ATOM 0 HB3 MET A 3 -3.128 -0.148 9.667 1.00 0.83 H new ATOM 0 HG2 MET A 3 -1.113 0.547 8.511 1.00 0.84 H new ATOM 0 HG3 MET A 3 -0.218 0.685 10.012 1.00 0.84 H new ATOM 0 HE1 MET A 3 1.532 -2.505 8.391 1.00 1.62 H new ATOM 0 HE2 MET A 3 1.002 -1.021 7.564 1.00 1.62 H new ATOM 0 HE3 MET A 3 1.807 -0.917 9.147 1.00 1.62 H new ATOM 46 N THR A 4 -1.991 3.521 9.208 1.00 0.42 N ATOM 47 CA THR A 4 -2.188 4.446 8.120 1.00 0.42 C ATOM 48 C THR A 4 -1.986 3.770 6.765 1.00 0.35 C ATOM 49 O THR A 4 -1.302 2.755 6.638 1.00 0.30 O ATOM 50 CB THR A 4 -1.247 5.630 8.316 1.00 0.49 C ATOM 51 OG1 THR A 4 0.072 5.167 8.392 1.00 0.51 O ATOM 52 CG2 THR A 4 -1.574 6.429 9.582 1.00 0.64 C ATOM 0 H THR A 4 -1.136 3.666 9.745 1.00 0.42 H new ATOM 0 HA THR A 4 -3.218 4.804 8.124 1.00 0.42 H new ATOM 0 HB THR A 4 -1.374 6.295 7.462 1.00 0.49 H new ATOM 0 HG1 THR A 4 0.442 5.377 9.275 1.00 0.51 H new ATOM 0 HG21 THR A 4 -0.877 7.261 9.677 1.00 0.64 H new ATOM 0 HG22 THR A 4 -2.592 6.814 9.517 1.00 0.64 H new ATOM 0 HG23 THR A 4 -1.487 5.781 10.454 1.00 0.64 H new ATOM 60 N CYS A 5 -2.567 4.382 5.738 1.00 0.37 N ATOM 61 CA CYS A 5 -2.280 4.099 4.348 1.00 0.35 C ATOM 62 C CYS A 5 -0.772 4.155 4.121 1.00 0.33 C ATOM 63 O CYS A 5 -0.202 3.200 3.601 1.00 0.34 O ATOM 64 CB CYS A 5 -3.027 5.095 3.461 1.00 0.41 C ATOM 65 SG CYS A 5 -2.519 5.039 1.742 1.00 0.44 S ATOM 0 H CYS A 5 -3.271 5.110 5.861 1.00 0.37 H new ATOM 0 HA CYS A 5 -2.621 3.098 4.086 1.00 0.35 H new ATOM 0 HB2 CYS A 5 -4.097 4.894 3.523 1.00 0.41 H new ATOM 0 HB3 CYS A 5 -2.869 6.102 3.846 1.00 0.41 H new ATOM 70 N GLU A 6 -0.122 5.229 4.590 1.00 0.38 N ATOM 71 CA GLU A 6 1.338 5.316 4.593 1.00 0.37 C ATOM 72 C GLU A 6 1.923 4.044 5.185 1.00 0.33 C ATOM 73 O GLU A 6 2.710 3.367 4.532 1.00 0.35 O ATOM 74 CB GLU A 6 1.821 6.557 5.361 1.00 0.43 C ATOM 75 CG GLU A 6 3.277 6.536 5.840 1.00 0.59 C ATOM 76 CD GLU A 6 4.311 6.449 4.735 1.00 2.23 C ATOM 77 OE1 GLU A 6 3.972 6.649 3.550 1.00 3.29 O ATOM 78 OE2 GLU A 6 5.486 6.249 5.111 1.00 3.34 O ATOM 0 H GLU A 6 -0.590 6.051 4.973 1.00 0.38 H new ATOM 0 HA GLU A 6 1.685 5.419 3.565 1.00 0.37 H new ATOM 0 HB2 GLU A 6 1.684 7.429 4.722 1.00 0.43 H new ATOM 0 HB3 GLU A 6 1.177 6.694 6.230 1.00 0.43 H new ATOM 0 HG2 GLU A 6 3.465 7.437 6.424 1.00 0.59 H new ATOM 0 HG3 GLU A 6 3.411 5.688 6.511 1.00 0.59 H new ATOM 85 N GLN A 7 1.545 3.713 6.421 1.00 0.31 N ATOM 86 CA GLN A 7 2.045 2.515 7.062 1.00 0.27 C ATOM 87 C GLN A 7 1.850 1.287 6.166 1.00 0.25 C ATOM 88 O GLN A 7 2.758 0.462 6.118 1.00 0.25 O ATOM 89 CB GLN A 7 1.453 2.308 8.460 1.00 0.32 C ATOM 90 CG GLN A 7 2.321 2.831 9.615 1.00 0.58 C ATOM 91 CD GLN A 7 2.416 4.351 9.742 1.00 0.77 C ATOM 92 OE1 GLN A 7 1.694 4.953 10.536 1.00 1.97 O ATOM 93 NE2 GLN A 7 3.280 5.022 8.992 1.00 0.66 N ATOM 0 H GLN A 7 0.897 4.260 6.988 1.00 0.31 H new ATOM 0 HA GLN A 7 3.117 2.651 7.205 1.00 0.27 H new ATOM 0 HB2 GLN A 7 0.481 2.800 8.504 1.00 0.32 H new ATOM 0 HB3 GLN A 7 1.278 1.243 8.610 1.00 0.32 H new ATOM 0 HG2 GLN A 7 1.927 2.431 10.550 1.00 0.58 H new ATOM 0 HG3 GLN A 7 3.328 2.432 9.497 1.00 0.58 H new ATOM 0 HE21 GLN A 7 3.879 4.523 8.334 1.00 0.66 H new ATOM 0 HE22 GLN A 7 3.346 6.037 9.074 1.00 0.66 H new ATOM 102 N ALA A 8 0.722 1.142 5.465 1.00 0.34 N ATOM 103 CA ALA A 8 0.541 0.040 4.519 1.00 0.38 C ATOM 104 C ALA A 8 1.666 0.017 3.482 1.00 0.35 C ATOM 105 O ALA A 8 2.335 -1.003 3.312 1.00 0.35 O ATOM 106 CB ALA A 8 -0.824 0.079 3.828 1.00 0.49 C ATOM 0 H ALA A 8 -0.077 1.772 5.535 1.00 0.34 H new ATOM 0 HA ALA A 8 0.581 -0.881 5.101 1.00 0.38 H new ATOM 0 HB1 ALA A 8 -0.906 -0.760 3.137 1.00 0.49 H new ATOM 0 HB2 ALA A 8 -1.613 0.011 4.577 1.00 0.49 H new ATOM 0 HB3 ALA A 8 -0.926 1.014 3.277 1.00 0.49 H new ATOM 112 N MET A 9 1.910 1.135 2.795 1.00 0.38 N ATOM 113 CA MET A 9 2.987 1.162 1.817 1.00 0.42 C ATOM 114 C MET A 9 4.319 0.829 2.463 1.00 0.38 C ATOM 115 O MET A 9 5.092 0.002 1.982 1.00 0.48 O ATOM 116 CB MET A 9 3.111 2.508 1.104 1.00 0.73 C ATOM 117 CG MET A 9 1.883 2.953 0.327 1.00 0.97 C ATOM 118 SD MET A 9 0.977 4.322 1.072 1.00 1.82 S ATOM 119 CE MET A 9 0.307 5.145 -0.379 1.00 0.56 C ATOM 0 H MET A 9 1.391 2.007 2.896 1.00 0.38 H new ATOM 0 HA MET A 9 2.730 0.406 1.075 1.00 0.42 H new ATOM 0 HB2 MET A 9 3.347 3.272 1.845 1.00 0.73 H new ATOM 0 HB3 MET A 9 3.956 2.459 0.417 1.00 0.73 H new ATOM 0 HG2 MET A 9 2.191 3.242 -0.678 1.00 0.97 H new ATOM 0 HG3 MET A 9 1.209 2.103 0.222 1.00 0.97 H new ATOM 0 HE1 MET A 9 -0.060 6.133 -0.100 1.00 0.56 H new ATOM 0 HE2 MET A 9 1.088 5.248 -1.132 1.00 0.56 H new ATOM 0 HE3 MET A 9 -0.514 4.554 -0.786 1.00 0.56 H new ATOM 129 N ALA A 10 4.582 1.517 3.557 1.00 0.35 N ATOM 130 CA ALA A 10 5.821 1.473 4.288 1.00 0.43 C ATOM 131 C ALA A 10 6.056 0.078 4.868 1.00 0.45 C ATOM 132 O ALA A 10 7.196 -0.334 5.075 1.00 0.63 O ATOM 133 CB ALA A 10 5.691 2.530 5.374 1.00 0.39 C ATOM 0 H ALA A 10 3.901 2.150 3.975 1.00 0.35 H new ATOM 0 HA ALA A 10 6.682 1.676 3.652 1.00 0.43 H new ATOM 0 HB1 ALA A 10 6.602 2.552 5.972 1.00 0.39 H new ATOM 0 HB2 ALA A 10 5.535 3.506 4.915 1.00 0.39 H new ATOM 0 HB3 ALA A 10 4.843 2.291 6.015 1.00 0.39 H new ATOM 139 N SER A 11 4.986 -0.668 5.130 1.00 0.38 N ATOM 140 CA SER A 11 5.087 -2.051 5.596 1.00 0.49 C ATOM 141 C SER A 11 5.385 -2.998 4.439 1.00 0.48 C ATOM 142 O SER A 11 5.964 -4.062 4.656 1.00 0.56 O ATOM 143 CB SER A 11 3.852 -2.495 6.390 1.00 0.59 C ATOM 144 OG SER A 11 2.660 -2.279 5.673 1.00 1.97 O ATOM 0 H SER A 11 4.028 -0.334 5.026 1.00 0.38 H new ATOM 0 HA SER A 11 5.927 -2.094 6.289 1.00 0.49 H new ATOM 0 HB2 SER A 11 3.940 -3.553 6.637 1.00 0.59 H new ATOM 0 HB3 SER A 11 3.812 -1.950 7.333 1.00 0.59 H new ATOM 0 HG SER A 11 2.871 -1.899 4.794 1.00 1.97 H new ATOM 150 N CYS A 12 5.009 -2.624 3.214 1.00 0.51 N ATOM 151 CA CYS A 12 5.061 -3.525 2.078 1.00 0.63 C ATOM 152 C CYS A 12 4.050 -4.657 2.233 1.00 0.65 C ATOM 153 O CYS A 12 4.331 -5.803 1.893 1.00 1.03 O ATOM 154 CB CYS A 12 6.459 -4.065 1.761 1.00 0.83 C ATOM 155 SG CYS A 12 6.473 -4.516 0.037 1.00 2.04 S ATOM 0 H CYS A 12 4.663 -1.691 2.990 1.00 0.51 H new ATOM 0 HA CYS A 12 4.788 -2.921 1.213 1.00 0.63 H new ATOM 0 HB2 CYS A 12 7.218 -3.311 1.967 1.00 0.83 H new ATOM 0 HB3 CYS A 12 6.689 -4.928 2.386 1.00 0.83 H new ATOM 160 N GLU A 13 2.869 -4.344 2.760 1.00 0.43 N ATOM 161 CA GLU A 13 1.768 -5.283 2.880 1.00 0.46 C ATOM 162 C GLU A 13 0.666 -4.843 1.916 1.00 0.31 C ATOM 163 O GLU A 13 -0.266 -4.149 2.324 1.00 0.32 O ATOM 164 CB GLU A 13 1.263 -5.293 4.330 1.00 0.63 C ATOM 165 CG GLU A 13 2.213 -5.965 5.330 1.00 1.24 C ATOM 166 CD GLU A 13 1.860 -7.425 5.519 1.00 1.85 C ATOM 167 OE1 GLU A 13 0.827 -7.712 6.159 1.00 2.14 O ATOM 168 OE2 GLU A 13 2.629 -8.281 5.027 1.00 3.11 O ATOM 0 H GLU A 13 2.651 -3.415 3.120 1.00 0.43 H new ATOM 0 HA GLU A 13 2.086 -6.295 2.628 1.00 0.46 H new ATOM 0 HB2 GLU A 13 1.089 -4.265 4.648 1.00 0.63 H new ATOM 0 HB3 GLU A 13 0.301 -5.804 4.363 1.00 0.63 H new ATOM 0 HG2 GLU A 13 3.240 -5.879 4.975 1.00 1.24 H new ATOM 0 HG3 GLU A 13 2.162 -5.448 6.288 1.00 1.24 H new ATOM 175 N HIS A 14 0.720 -5.272 0.649 1.00 0.28 N ATOM 176 CA HIS A 14 -0.407 -5.066 -0.265 1.00 0.29 C ATOM 177 C HIS A 14 -1.687 -5.615 0.356 1.00 0.28 C ATOM 178 O HIS A 14 -2.794 -5.152 0.091 1.00 0.35 O ATOM 179 CB HIS A 14 -0.147 -5.700 -1.636 1.00 0.35 C ATOM 180 CG HIS A 14 -0.672 -7.103 -1.806 1.00 0.34 C ATOM 181 ND1 HIS A 14 -1.997 -7.468 -1.917 1.00 0.50 N ATOM 182 CD2 HIS A 14 0.061 -8.247 -1.693 1.00 0.42 C ATOM 183 CE1 HIS A 14 -2.053 -8.808 -1.857 1.00 0.65 C ATOM 184 NE2 HIS A 14 -0.817 -9.333 -1.763 1.00 0.60 N ATOM 0 H HIS A 14 1.519 -5.756 0.239 1.00 0.28 H new ATOM 0 HA HIS A 14 -0.523 -3.994 -0.425 1.00 0.29 H new ATOM 0 HB2 HIS A 14 -0.595 -5.067 -2.402 1.00 0.35 H new ATOM 0 HB3 HIS A 14 0.928 -5.707 -1.817 1.00 0.35 H new ATOM 0 HD2 HIS A 14 1.133 -8.304 -1.571 1.00 0.42 H new ATOM 0 HE1 HIS A 14 -2.965 -9.386 -1.881 1.00 0.65 H new ATOM 0 HE2 HIS A 14 -0.571 -10.323 -1.746 1.00 0.60 H new ATOM 192 N THR A 15 -1.535 -6.662 1.153 1.00 0.26 N ATOM 193 CA THR A 15 -2.621 -7.332 1.809 1.00 0.35 C ATOM 194 C THR A 15 -3.386 -6.334 2.696 1.00 0.36 C ATOM 195 O THR A 15 -4.614 -6.376 2.784 1.00 0.55 O ATOM 196 CB THR A 15 -1.995 -8.492 2.586 1.00 0.52 C ATOM 197 OG1 THR A 15 -0.907 -8.001 3.346 1.00 0.70 O ATOM 198 CG2 THR A 15 -1.409 -9.510 1.607 1.00 0.56 C ATOM 0 H THR A 15 -0.624 -7.071 1.360 1.00 0.26 H new ATOM 0 HA THR A 15 -3.362 -7.728 1.114 1.00 0.35 H new ATOM 0 HB THR A 15 -2.761 -8.945 3.216 1.00 0.52 H new ATOM 0 HG1 THR A 15 -1.239 -7.631 4.191 1.00 0.70 H new ATOM 0 HG21 THR A 15 -0.964 -10.335 2.163 1.00 0.56 H new ATOM 0 HG22 THR A 15 -2.200 -9.892 0.962 1.00 0.56 H new ATOM 0 HG23 THR A 15 -0.644 -9.029 0.997 1.00 0.56 H new ATOM 206 N MET A 16 -2.664 -5.398 3.319 1.00 0.27 N ATOM 207 CA MET A 16 -3.179 -4.370 4.194 1.00 0.28 C ATOM 208 C MET A 16 -3.423 -3.065 3.456 1.00 0.24 C ATOM 209 O MET A 16 -3.733 -2.045 4.073 1.00 0.29 O ATOM 210 CB MET A 16 -2.163 -4.170 5.303 1.00 0.39 C ATOM 211 CG MET A 16 -2.531 -5.020 6.512 1.00 0.64 C ATOM 212 SD MET A 16 -2.671 -6.807 6.248 1.00 0.84 S ATOM 213 CE MET A 16 -4.437 -6.977 6.557 1.00 1.58 C ATOM 0 H MET A 16 -1.651 -5.344 3.213 1.00 0.27 H new ATOM 0 HA MET A 16 -4.143 -4.681 4.596 1.00 0.28 H new ATOM 0 HB2 MET A 16 -1.168 -4.440 4.948 1.00 0.39 H new ATOM 0 HB3 MET A 16 -2.125 -3.118 5.586 1.00 0.39 H new ATOM 0 HG2 MET A 16 -1.783 -4.849 7.286 1.00 0.64 H new ATOM 0 HG3 MET A 16 -3.483 -4.660 6.903 1.00 0.64 H new ATOM 0 HE1 MET A 16 -4.702 -8.034 6.583 1.00 1.58 H new ATOM 0 HE2 MET A 16 -4.685 -6.517 7.514 1.00 1.58 H new ATOM 0 HE3 MET A 16 -4.995 -6.483 5.762 1.00 1.58 H new ATOM 223 N CYS A 17 -3.410 -3.091 2.128 1.00 0.27 N ATOM 224 CA CYS A 17 -3.694 -1.899 1.350 1.00 0.28 C ATOM 225 C CYS A 17 -5.101 -1.352 1.615 1.00 0.27 C ATOM 226 O CYS A 17 -5.431 -0.255 1.176 1.00 0.34 O ATOM 227 CB CYS A 17 -3.480 -2.201 -0.130 1.00 0.38 C ATOM 228 SG CYS A 17 -3.156 -0.745 -1.114 1.00 1.39 S ATOM 0 H CYS A 17 -3.206 -3.922 1.573 1.00 0.27 H new ATOM 0 HA CYS A 17 -3.004 -1.114 1.660 1.00 0.28 H new ATOM 0 HB2 CYS A 17 -2.645 -2.894 -0.234 1.00 0.38 H new ATOM 0 HB3 CYS A 17 -4.363 -2.705 -0.521 1.00 0.38 H new ATOM 233 N GLY A 18 -5.931 -2.073 2.382 1.00 0.34 N ATOM 234 CA GLY A 18 -7.224 -1.582 2.826 1.00 0.43 C ATOM 235 C GLY A 18 -7.102 -0.312 3.674 1.00 0.38 C ATOM 236 O GLY A 18 -8.058 0.455 3.782 1.00 0.51 O ATOM 0 H GLY A 18 -5.715 -3.015 2.708 1.00 0.34 H new ATOM 0 HA2 GLY A 18 -7.851 -1.378 1.958 1.00 0.43 H new ATOM 0 HA3 GLY A 18 -7.725 -2.357 3.406 1.00 0.43 H new ATOM 240 N TYR A 19 -5.949 -0.061 4.296 1.00 0.33 N ATOM 241 CA TYR A 19 -5.736 1.199 4.992 1.00 0.43 C ATOM 242 C TYR A 19 -5.747 2.379 4.017 1.00 0.43 C ATOM 243 O TYR A 19 -6.077 3.500 4.410 1.00 0.70 O ATOM 244 CB TYR A 19 -4.436 1.121 5.795 1.00 0.49 C ATOM 245 CG TYR A 19 -4.409 0.007 6.827 1.00 0.66 C ATOM 246 CD1 TYR A 19 -5.532 -0.205 7.649 1.00 0.88 C ATOM 247 CD2 TYR A 19 -3.332 -0.893 6.894 1.00 0.99 C ATOM 248 CE1 TYR A 19 -5.610 -1.337 8.470 1.00 1.17 C ATOM 249 CE2 TYR A 19 -3.407 -2.019 7.730 1.00 1.18 C ATOM 250 CZ TYR A 19 -4.536 -2.233 8.526 1.00 1.21 C ATOM 251 OH TYR A 19 -4.587 -3.276 9.397 1.00 1.52 O ATOM 0 H TYR A 19 -5.160 -0.707 4.330 1.00 0.33 H new ATOM 0 HA TYR A 19 -6.557 1.371 5.688 1.00 0.43 H new ATOM 0 HB2 TYR A 19 -3.603 0.983 5.105 1.00 0.49 H new ATOM 0 HB3 TYR A 19 -4.276 2.073 6.300 1.00 0.49 H new ATOM 0 HD1 TYR A 19 -6.340 0.511 7.647 1.00 0.88 H new ATOM 0 HD2 TYR A 19 -2.446 -0.719 6.302 1.00 0.99 H new ATOM 0 HE1 TYR A 19 -6.497 -1.518 9.059 1.00 1.17 H new ATOM 0 HE2 TYR A 19 -2.588 -2.723 7.758 1.00 1.18 H new ATOM 0 HH TYR A 19 -3.768 -3.809 9.317 1.00 1.52 H new ATOM 261 N CYS A 20 -5.418 2.140 2.749 1.00 0.26 N ATOM 262 CA CYS A 20 -5.578 3.096 1.665 1.00 0.24 C ATOM 263 C CYS A 20 -6.961 2.897 1.049 1.00 0.29 C ATOM 264 O CYS A 20 -7.644 1.919 1.347 1.00 0.55 O ATOM 265 CB CYS A 20 -4.474 2.894 0.627 1.00 0.26 C ATOM 266 SG CYS A 20 -2.785 3.044 1.228 1.00 0.35 S ATOM 0 H CYS A 20 -5.022 1.251 2.443 1.00 0.26 H new ATOM 0 HA CYS A 20 -5.496 4.117 2.039 1.00 0.24 H new ATOM 0 HB2 CYS A 20 -4.595 1.904 0.186 1.00 0.26 H new ATOM 0 HB3 CYS A 20 -4.619 3.619 -0.174 1.00 0.26 H new ATOM 271 N GLN A 21 -7.411 3.830 0.207 1.00 0.23 N ATOM 272 CA GLN A 21 -8.707 3.717 -0.446 1.00 0.27 C ATOM 273 C GLN A 21 -8.727 4.541 -1.732 1.00 0.39 C ATOM 274 O GLN A 21 -7.971 5.503 -1.874 1.00 0.56 O ATOM 275 CB GLN A 21 -9.845 4.110 0.514 1.00 0.47 C ATOM 276 CG GLN A 21 -9.561 5.362 1.358 1.00 1.09 C ATOM 277 CD GLN A 21 -10.862 5.945 1.903 1.00 1.93 C ATOM 278 OE1 GLN A 21 -11.244 5.701 3.047 1.00 2.77 O ATOM 279 NE2 GLN A 21 -11.581 6.690 1.075 1.00 3.21 N ATOM 0 H GLN A 21 -6.891 4.673 -0.036 1.00 0.23 H new ATOM 0 HA GLN A 21 -8.872 2.675 -0.721 1.00 0.27 H new ATOM 0 HB2 GLN A 21 -10.752 4.277 -0.067 1.00 0.47 H new ATOM 0 HB3 GLN A 21 -10.044 3.273 1.183 1.00 0.47 H new ATOM 0 HG2 GLN A 21 -8.895 5.108 2.183 1.00 1.09 H new ATOM 0 HG3 GLN A 21 -9.047 6.108 0.752 1.00 1.09 H new ATOM 0 HE21 GLN A 21 -11.241 6.877 0.132 1.00 3.21 H new ATOM 0 HE22 GLN A 21 -12.474 7.076 1.381 1.00 3.21 H new ATOM 288 N GLY A 22 -9.612 4.190 -2.660 1.00 0.48 N ATOM 289 CA GLY A 22 -9.759 4.829 -3.958 1.00 0.63 C ATOM 290 C GLY A 22 -8.414 4.919 -4.673 1.00 0.50 C ATOM 291 O GLY A 22 -7.754 3.888 -4.825 1.00 0.57 O ATOM 0 H GLY A 22 -10.270 3.423 -2.521 1.00 0.48 H new ATOM 0 HA2 GLY A 22 -10.464 4.264 -4.569 1.00 0.63 H new ATOM 0 HA3 GLY A 22 -10.176 5.828 -3.831 1.00 0.63 H new ATOM 295 N PRO A 23 -7.962 6.108 -5.093 1.00 0.43 N ATOM 296 CA PRO A 23 -6.708 6.239 -5.818 1.00 0.43 C ATOM 297 C PRO A 23 -5.549 5.697 -4.985 1.00 0.36 C ATOM 298 O PRO A 23 -4.669 4.988 -5.477 1.00 0.45 O ATOM 299 CB PRO A 23 -6.570 7.735 -6.104 1.00 0.55 C ATOM 300 CG PRO A 23 -7.411 8.412 -5.023 1.00 0.65 C ATOM 301 CD PRO A 23 -8.544 7.413 -4.812 1.00 0.52 C ATOM 0 HA PRO A 23 -6.694 5.663 -6.743 1.00 0.43 H new ATOM 0 HB2 PRO A 23 -5.529 8.054 -6.054 1.00 0.55 H new ATOM 0 HB3 PRO A 23 -6.932 7.983 -7.102 1.00 0.55 H new ATOM 0 HG2 PRO A 23 -6.840 8.577 -4.109 1.00 0.65 H new ATOM 0 HG3 PRO A 23 -7.782 9.384 -5.347 1.00 0.65 H new ATOM 0 HD2 PRO A 23 -8.927 7.462 -3.793 1.00 0.52 H new ATOM 0 HD3 PRO A 23 -9.382 7.622 -5.477 1.00 0.52 H new ATOM 309 N LEU A 24 -5.577 6.002 -3.690 1.00 0.27 N ATOM 310 CA LEU A 24 -4.523 5.591 -2.801 1.00 0.22 C ATOM 311 C LEU A 24 -4.433 4.081 -2.697 1.00 0.20 C ATOM 312 O LEU A 24 -3.336 3.588 -2.469 1.00 0.22 O ATOM 313 CB LEU A 24 -4.680 6.239 -1.428 1.00 0.20 C ATOM 314 CG LEU A 24 -4.071 7.640 -1.410 1.00 0.28 C ATOM 315 CD1 LEU A 24 -4.337 8.218 -0.029 1.00 0.42 C ATOM 316 CD2 LEU A 24 -2.557 7.587 -1.646 1.00 0.29 C ATOM 0 H LEU A 24 -6.324 6.534 -3.244 1.00 0.27 H new ATOM 0 HA LEU A 24 -3.581 5.938 -3.226 1.00 0.22 H new ATOM 0 HB2 LEU A 24 -5.737 6.295 -1.167 1.00 0.20 H new ATOM 0 HB3 LEU A 24 -4.197 5.619 -0.672 1.00 0.20 H new ATOM 0 HG LEU A 24 -4.511 8.248 -2.200 1.00 0.28 H new ATOM 0 HD11 LEU A 24 -3.918 9.223 0.032 1.00 0.42 H new ATOM 0 HD12 LEU A 24 -5.412 8.262 0.146 1.00 0.42 H new ATOM 0 HD13 LEU A 24 -3.872 7.585 0.726 1.00 0.42 H new ATOM 0 HD21 LEU A 24 -2.150 8.598 -1.628 1.00 0.29 H new ATOM 0 HD22 LEU A 24 -2.087 6.993 -0.862 1.00 0.29 H new ATOM 0 HD23 LEU A 24 -2.356 7.132 -2.616 1.00 0.29 H new ATOM 328 N TYR A 25 -5.537 3.343 -2.844 1.00 0.21 N ATOM 329 CA TYR A 25 -5.455 1.889 -2.886 1.00 0.21 C ATOM 330 C TYR A 25 -4.479 1.495 -3.989 1.00 0.18 C ATOM 331 O TYR A 25 -3.451 0.879 -3.725 1.00 0.21 O ATOM 332 CB TYR A 25 -6.841 1.259 -3.073 1.00 0.25 C ATOM 333 CG TYR A 25 -6.806 -0.255 -3.093 1.00 0.29 C ATOM 334 CD1 TYR A 25 -6.556 -0.923 -4.304 1.00 1.78 C ATOM 335 CD2 TYR A 25 -6.918 -0.993 -1.899 1.00 1.81 C ATOM 336 CE1 TYR A 25 -6.388 -2.314 -4.320 1.00 1.75 C ATOM 337 CE2 TYR A 25 -6.795 -2.395 -1.926 1.00 1.94 C ATOM 338 CZ TYR A 25 -6.518 -3.053 -3.136 1.00 0.69 C ATOM 339 OH TYR A 25 -6.406 -4.412 -3.182 1.00 0.95 O ATOM 0 H TYR A 25 -6.479 3.724 -2.934 1.00 0.21 H new ATOM 0 HA TYR A 25 -5.083 1.506 -1.936 1.00 0.21 H new ATOM 0 HB2 TYR A 25 -7.496 1.591 -2.268 1.00 0.25 H new ATOM 0 HB3 TYR A 25 -7.275 1.619 -4.006 1.00 0.25 H new ATOM 0 HD1 TYR A 25 -6.493 -0.362 -5.225 1.00 1.78 H new ATOM 0 HD2 TYR A 25 -7.098 -0.484 -0.964 1.00 1.81 H new ATOM 0 HE1 TYR A 25 -6.158 -2.818 -5.247 1.00 1.75 H new ATOM 0 HE2 TYR A 25 -6.914 -2.965 -1.016 1.00 1.94 H new ATOM 0 HH TYR A 25 -6.519 -4.780 -2.281 1.00 0.95 H new ATOM 349 N MET A 26 -4.763 1.890 -5.226 1.00 0.21 N ATOM 350 CA MET A 26 -3.940 1.504 -6.343 1.00 0.22 C ATOM 351 C MET A 26 -2.507 2.004 -6.174 1.00 0.18 C ATOM 352 O MET A 26 -1.574 1.306 -6.571 1.00 0.19 O ATOM 353 CB MET A 26 -4.605 1.994 -7.623 1.00 0.35 C ATOM 354 CG MET A 26 -5.931 1.250 -7.825 1.00 0.71 C ATOM 355 SD MET A 26 -6.639 1.299 -9.487 1.00 1.96 S ATOM 356 CE MET A 26 -5.492 0.195 -10.334 1.00 2.31 C ATOM 0 H MET A 26 -5.560 2.478 -5.470 1.00 0.21 H new ATOM 0 HA MET A 26 -3.858 0.418 -6.398 1.00 0.22 H new ATOM 0 HB2 MET A 26 -4.783 3.068 -7.565 1.00 0.35 H new ATOM 0 HB3 MET A 26 -3.947 1.825 -8.475 1.00 0.35 H new ATOM 0 HG2 MET A 26 -5.782 0.206 -7.548 1.00 0.71 H new ATOM 0 HG3 MET A 26 -6.663 1.662 -7.130 1.00 0.71 H new ATOM 0 HE1 MET A 26 -5.884 -0.049 -11.321 1.00 2.31 H new ATOM 0 HE2 MET A 26 -4.525 0.686 -10.439 1.00 2.31 H new ATOM 0 HE3 MET A 26 -5.373 -0.721 -9.755 1.00 2.31 H new ATOM 366 N THR A 27 -2.315 3.176 -5.568 1.00 0.20 N ATOM 367 CA THR A 27 -0.974 3.709 -5.393 1.00 0.21 C ATOM 368 C THR A 27 -0.204 2.857 -4.392 1.00 0.19 C ATOM 369 O THR A 27 0.907 2.406 -4.674 1.00 0.21 O ATOM 370 CB THR A 27 -1.038 5.188 -5.014 1.00 0.29 C ATOM 371 OG1 THR A 27 -1.184 5.933 -6.205 1.00 0.39 O ATOM 372 CG2 THR A 27 0.241 5.702 -4.346 1.00 0.32 C ATOM 0 H THR A 27 -3.062 3.763 -5.197 1.00 0.20 H new ATOM 0 HA THR A 27 -0.424 3.659 -6.333 1.00 0.21 H new ATOM 0 HB THR A 27 -1.865 5.300 -4.313 1.00 0.29 H new ATOM 0 HG1 THR A 27 -1.230 6.888 -5.990 1.00 0.39 H new ATOM 0 HG21 THR A 27 0.126 6.759 -4.104 1.00 0.32 H new ATOM 0 HG22 THR A 27 0.426 5.138 -3.432 1.00 0.32 H new ATOM 0 HG23 THR A 27 1.083 5.575 -5.027 1.00 0.32 H new ATOM 380 N CYS A 28 -0.797 2.620 -3.223 1.00 0.20 N ATOM 381 CA CYS A 28 -0.237 1.688 -2.268 1.00 0.22 C ATOM 382 C CYS A 28 0.043 0.358 -2.939 1.00 0.20 C ATOM 383 O CYS A 28 1.100 -0.207 -2.695 1.00 0.24 O ATOM 384 CB CYS A 28 -1.170 1.521 -1.073 1.00 0.33 C ATOM 385 SG CYS A 28 -1.291 -0.138 -0.391 1.00 1.34 S ATOM 0 H CYS A 28 -1.664 3.064 -2.922 1.00 0.20 H new ATOM 0 HA CYS A 28 0.708 2.086 -1.898 1.00 0.22 H new ATOM 0 HB2 CYS A 28 -0.839 2.194 -0.282 1.00 0.33 H new ATOM 0 HB3 CYS A 28 -2.168 1.844 -1.369 1.00 0.33 H new ATOM 390 N ILE A 29 -0.837 -0.130 -3.812 1.00 0.18 N ATOM 391 CA ILE A 29 -0.601 -1.400 -4.452 1.00 0.18 C ATOM 392 C ILE A 29 0.681 -1.303 -5.267 1.00 0.19 C ATOM 393 O ILE A 29 1.619 -2.056 -5.053 1.00 0.22 O ATOM 394 CB ILE A 29 -1.800 -1.874 -5.285 1.00 0.21 C ATOM 395 CG1 ILE A 29 -2.982 -2.375 -4.441 1.00 0.24 C ATOM 396 CG2 ILE A 29 -1.345 -2.996 -6.216 1.00 0.22 C ATOM 397 CD1 ILE A 29 -2.661 -3.583 -3.554 1.00 0.22 C ATOM 0 H ILE A 29 -1.704 0.335 -4.082 1.00 0.18 H new ATOM 0 HA ILE A 29 -0.477 -2.167 -3.687 1.00 0.18 H new ATOM 0 HB ILE A 29 -2.157 -1.007 -5.841 1.00 0.21 H new ATOM 0 HG12 ILE A 29 -3.333 -1.559 -3.809 1.00 0.24 H new ATOM 0 HG13 ILE A 29 -3.803 -2.638 -5.108 1.00 0.24 H new ATOM 0 HG21 ILE A 29 -2.190 -3.339 -6.812 1.00 0.22 H new ATOM 0 HG22 ILE A 29 -0.562 -2.625 -6.877 1.00 0.22 H new ATOM 0 HG23 ILE A 29 -0.958 -3.825 -5.624 1.00 0.22 H new ATOM 0 HD11 ILE A 29 -3.551 -3.870 -2.994 1.00 0.22 H new ATOM 0 HD12 ILE A 29 -2.340 -4.417 -4.178 1.00 0.22 H new ATOM 0 HD13 ILE A 29 -1.863 -3.322 -2.859 1.00 0.22 H new ATOM 409 N GLY A 30 0.716 -0.338 -6.176 1.00 0.20 N ATOM 410 CA GLY A 30 1.849 -0.053 -7.040 1.00 0.26 C ATOM 411 C GLY A 30 3.181 -0.054 -6.298 1.00 0.32 C ATOM 412 O GLY A 30 4.189 -0.424 -6.888 1.00 0.67 O ATOM 0 H GLY A 30 -0.073 0.289 -6.336 1.00 0.20 H new ATOM 0 HA2 GLY A 30 1.884 -0.793 -7.839 1.00 0.26 H new ATOM 0 HA3 GLY A 30 1.703 0.919 -7.512 1.00 0.26 H new ATOM 416 N ILE A 31 3.197 0.364 -5.033 1.00 0.22 N ATOM 417 CA ILE A 31 4.391 0.318 -4.202 1.00 0.27 C ATOM 418 C ILE A 31 4.537 -1.070 -3.571 1.00 0.27 C ATOM 419 O ILE A 31 5.549 -1.740 -3.723 1.00 0.37 O ATOM 420 CB ILE A 31 4.284 1.429 -3.146 1.00 0.30 C ATOM 421 CG1 ILE A 31 4.768 2.735 -3.787 1.00 0.38 C ATOM 422 CG2 ILE A 31 5.164 1.144 -1.925 1.00 0.35 C ATOM 423 CD1 ILE A 31 4.104 3.963 -3.166 1.00 0.42 C ATOM 0 H ILE A 31 2.378 0.744 -4.558 1.00 0.22 H new ATOM 0 HA ILE A 31 5.288 0.489 -4.798 1.00 0.27 H new ATOM 0 HB ILE A 31 3.248 1.491 -2.813 1.00 0.30 H new ATOM 0 HG12 ILE A 31 5.849 2.813 -3.676 1.00 0.38 H new ATOM 0 HG13 ILE A 31 4.558 2.712 -4.856 1.00 0.38 H new ATOM 0 HG21 ILE A 31 5.058 1.954 -1.203 1.00 0.35 H new ATOM 0 HG22 ILE A 31 4.855 0.205 -1.465 1.00 0.35 H new ATOM 0 HG23 ILE A 31 6.206 1.069 -2.237 1.00 0.35 H new ATOM 0 HD11 ILE A 31 4.478 4.864 -3.652 1.00 0.42 H new ATOM 0 HD12 ILE A 31 3.024 3.900 -3.301 1.00 0.42 H new ATOM 0 HD13 ILE A 31 4.335 4.002 -2.102 1.00 0.42 H new ATOM 435 N THR A 32 3.547 -1.504 -2.804 1.00 0.21 N ATOM 436 CA THR A 32 3.657 -2.721 -2.020 1.00 0.23 C ATOM 437 C THR A 32 3.921 -3.955 -2.874 1.00 0.28 C ATOM 438 O THR A 32 4.581 -4.889 -2.421 1.00 0.49 O ATOM 439 CB THR A 32 2.441 -2.899 -1.118 1.00 0.21 C ATOM 440 OG1 THR A 32 1.239 -2.858 -1.856 1.00 0.28 O ATOM 441 CG2 THR A 32 2.432 -1.772 -0.095 1.00 0.26 C ATOM 0 H THR A 32 2.652 -1.025 -2.709 1.00 0.21 H new ATOM 0 HA THR A 32 4.534 -2.610 -1.383 1.00 0.23 H new ATOM 0 HB THR A 32 2.507 -3.872 -0.632 1.00 0.21 H new ATOM 0 HG1 THR A 32 1.047 -1.933 -2.118 1.00 0.28 H new ATOM 0 HG21 THR A 32 1.568 -1.882 0.560 1.00 0.26 H new ATOM 0 HG22 THR A 32 3.345 -1.812 0.499 1.00 0.26 H new ATOM 0 HG23 THR A 32 2.376 -0.813 -0.610 1.00 0.26 H new ATOM 449 N THR A 33 3.396 -3.981 -4.091 1.00 0.22 N ATOM 450 CA THR A 33 3.556 -5.086 -5.007 1.00 0.25 C ATOM 451 C THR A 33 4.725 -4.822 -5.968 1.00 0.32 C ATOM 452 O THR A 33 4.900 -5.574 -6.926 1.00 0.47 O ATOM 453 CB THR A 33 2.201 -5.393 -5.667 1.00 0.21 C ATOM 454 OG1 THR A 33 1.863 -4.479 -6.688 1.00 0.28 O ATOM 455 CG2 THR A 33 1.078 -5.459 -4.636 1.00 0.23 C ATOM 0 H THR A 33 2.837 -3.217 -4.470 1.00 0.22 H new ATOM 0 HA THR A 33 3.842 -6.000 -4.486 1.00 0.25 H new ATOM 0 HB THR A 33 2.316 -6.372 -6.132 1.00 0.21 H new ATOM 0 HG1 THR A 33 1.739 -3.587 -6.301 1.00 0.28 H new ATOM 0 HG21 THR A 33 0.136 -5.678 -5.138 1.00 0.23 H new ATOM 0 HG22 THR A 33 1.294 -6.245 -3.912 1.00 0.23 H new ATOM 0 HG23 THR A 33 1.001 -4.502 -4.120 1.00 0.23 H new ATOM 463 N ASP A 34 5.515 -3.764 -5.743 1.00 0.31 N ATOM 464 CA ASP A 34 6.688 -3.446 -6.563 1.00 0.36 C ATOM 465 C ASP A 34 7.925 -4.231 -6.099 1.00 0.37 C ATOM 466 O ASP A 34 8.079 -4.506 -4.909 1.00 0.38 O ATOM 467 CB ASP A 34 6.909 -1.924 -6.622 1.00 0.60 C ATOM 468 CG ASP A 34 8.266 -1.441 -6.180 1.00 1.30 C ATOM 469 OD1 ASP A 34 9.207 -1.585 -6.982 1.00 1.72 O ATOM 470 OD2 ASP A 34 8.343 -0.750 -5.146 1.00 2.86 O ATOM 0 H ASP A 34 5.356 -3.102 -4.983 1.00 0.31 H new ATOM 0 HA ASP A 34 6.503 -3.771 -7.587 1.00 0.36 H new ATOM 0 HB2 ASP A 34 6.742 -1.591 -7.646 1.00 0.60 H new ATOM 0 HB3 ASP A 34 6.153 -1.442 -6.002 1.00 0.60 H new ATOM 475 N PRO A 35 8.806 -4.639 -7.022 1.00 0.65 N ATOM 476 CA PRO A 35 9.993 -5.415 -6.702 1.00 0.80 C ATOM 477 C PRO A 35 10.971 -4.635 -5.825 1.00 0.73 C ATOM 478 O PRO A 35 11.693 -5.247 -5.040 1.00 0.91 O ATOM 479 CB PRO A 35 10.597 -5.823 -8.050 1.00 1.08 C ATOM 480 CG PRO A 35 10.085 -4.754 -9.017 1.00 1.16 C ATOM 481 CD PRO A 35 8.714 -4.389 -8.451 1.00 0.93 C ATOM 0 HA PRO A 35 9.747 -6.295 -6.108 1.00 0.80 H new ATOM 0 HB2 PRO A 35 11.686 -5.839 -8.012 1.00 1.08 H new ATOM 0 HB3 PRO A 35 10.273 -6.820 -8.348 1.00 1.08 H new ATOM 0 HG2 PRO A 35 10.749 -3.890 -9.049 1.00 1.16 H new ATOM 0 HG3 PRO A 35 10.010 -5.136 -10.035 1.00 1.16 H new ATOM 0 HD2 PRO A 35 8.471 -3.346 -8.652 1.00 0.93 H new ATOM 0 HD3 PRO A 35 7.928 -4.992 -8.905 1.00 0.93 H new ATOM 489 N GLU A 36 11.005 -3.309 -5.932 1.00 0.72 N ATOM 490 CA GLU A 36 11.846 -2.442 -5.139 1.00 0.89 C ATOM 491 C GLU A 36 11.156 -2.033 -3.828 1.00 0.85 C ATOM 492 O GLU A 36 11.573 -1.082 -3.165 1.00 1.28 O ATOM 493 CB GLU A 36 12.208 -1.252 -6.037 1.00 1.19 C ATOM 494 CG GLU A 36 13.521 -0.628 -5.590 1.00 2.19 C ATOM 495 CD GLU A 36 14.149 0.227 -6.663 1.00 2.47 C ATOM 496 OE1 GLU A 36 13.428 1.015 -7.309 1.00 2.56 O ATOM 497 OE2 GLU A 36 15.361 0.049 -6.906 1.00 3.63 O ATOM 0 H GLU A 36 10.425 -2.800 -6.599 1.00 0.72 H new ATOM 0 HA GLU A 36 12.756 -2.948 -4.817 1.00 0.89 H new ATOM 0 HB2 GLU A 36 12.289 -1.582 -7.073 1.00 1.19 H new ATOM 0 HB3 GLU A 36 11.413 -0.507 -6.001 1.00 1.19 H new ATOM 0 HG2 GLU A 36 13.347 -0.021 -4.702 1.00 2.19 H new ATOM 0 HG3 GLU A 36 14.217 -1.418 -5.306 1.00 2.19 H new ATOM 504 N CYS A 37 10.087 -2.723 -3.433 1.00 0.64 N ATOM 505 CA CYS A 37 9.344 -2.400 -2.226 1.00 0.86 C ATOM 506 C CYS A 37 10.191 -2.623 -0.981 1.00 1.14 C ATOM 507 O CYS A 37 10.362 -3.760 -0.533 1.00 1.23 O ATOM 508 CB CYS A 37 8.093 -3.251 -2.096 1.00 0.90 C ATOM 509 SG CYS A 37 7.099 -2.692 -0.734 1.00 1.56 S ATOM 0 H CYS A 37 9.715 -3.523 -3.945 1.00 0.64 H new ATOM 0 HA CYS A 37 9.068 -1.349 -2.309 1.00 0.86 H new ATOM 0 HB2 CYS A 37 7.516 -3.203 -3.019 1.00 0.90 H new ATOM 0 HB3 CYS A 37 8.370 -4.295 -1.948 1.00 0.90 H new ATOM 514 N GLY A 38 10.732 -1.554 -0.411 1.00 1.54 N ATOM 515 CA GLY A 38 11.572 -1.621 0.773 1.00 1.94 C ATOM 516 C GLY A 38 12.753 -2.538 0.483 1.00 1.78 C ATOM 517 O GLY A 38 12.954 -3.542 1.173 1.00 2.05 O ATOM 0 H GLY A 38 10.597 -0.606 -0.763 1.00 1.54 H new ATOM 0 HA2 GLY A 38 11.924 -0.625 1.043 1.00 1.94 H new ATOM 0 HA3 GLY A 38 11.000 -1.998 1.621 1.00 1.94 H new ATOM 521 N LEU A 39 13.478 -2.235 -0.593 1.00 1.65 N ATOM 522 CA LEU A 39 14.588 -3.046 -1.067 1.00 1.72 C ATOM 523 C LEU A 39 15.683 -2.981 0.008 1.00 2.40 C ATOM 524 O LEU A 39 15.965 -1.879 0.484 1.00 3.09 O ATOM 525 CB LEU A 39 15.011 -2.544 -2.459 1.00 2.20 C ATOM 526 CG LEU A 39 15.504 -3.620 -3.447 1.00 2.41 C ATOM 527 CD1 LEU A 39 16.999 -3.910 -3.297 1.00 3.30 C ATOM 528 CD2 LEU A 39 14.645 -4.892 -3.484 1.00 2.71 C ATOM 0 H LEU A 39 13.305 -1.408 -1.164 1.00 1.65 H new ATOM 0 HA LEU A 39 14.333 -4.097 -1.205 1.00 1.72 H new ATOM 0 HB2 LEU A 39 14.164 -2.027 -2.909 1.00 2.20 H new ATOM 0 HB3 LEU A 39 15.803 -1.806 -2.332 1.00 2.20 H new ATOM 0 HG LEU A 39 15.369 -3.178 -4.434 1.00 2.41 H new ATOM 0 HD11 LEU A 39 17.295 -4.674 -4.015 1.00 3.30 H new ATOM 0 HD12 LEU A 39 17.567 -2.998 -3.482 1.00 3.30 H new ATOM 0 HD13 LEU A 39 17.201 -4.264 -2.286 1.00 3.30 H new ATOM 0 HD21 LEU A 39 15.065 -5.593 -4.205 1.00 2.71 H new ATOM 0 HD22 LEU A 39 14.633 -5.352 -2.496 1.00 2.71 H new ATOM 0 HD23 LEU A 39 13.627 -4.635 -3.778 1.00 2.71 H new ATOM 540 N PRO A 40 16.218 -4.123 0.474 1.00 2.60 N ATOM 541 CA PRO A 40 16.894 -4.177 1.754 1.00 3.73 C ATOM 542 C PRO A 40 18.320 -3.646 1.637 1.00 4.39 C ATOM 543 O PRO A 40 18.624 -2.647 2.282 1.00 5.48 O ATOM 544 CB PRO A 40 16.825 -5.644 2.182 1.00 4.05 C ATOM 545 CG PRO A 40 16.825 -6.404 0.858 1.00 3.20 C ATOM 546 CD PRO A 40 16.042 -5.467 -0.060 1.00 2.37 C ATOM 547 OXT PRO A 40 19.197 -4.397 1.213 1.00 4.53 O ATOM 0 HA PRO A 40 16.427 -3.542 2.507 1.00 3.73 H new ATOM 0 HB2 PRO A 40 17.677 -5.921 2.803 1.00 4.05 H new ATOM 0 HB3 PRO A 40 15.926 -5.850 2.763 1.00 4.05 H new ATOM 0 HG2 PRO A 40 17.836 -6.580 0.491 1.00 3.20 H new ATOM 0 HG3 PRO A 40 16.345 -7.378 0.949 1.00 3.20 H new ATOM 0 HD2 PRO A 40 16.411 -5.529 -1.084 1.00 2.37 H new ATOM 0 HD3 PRO A 40 14.987 -5.740 -0.084 1.00 2.37 H new TER 555 PRO A 40