USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 334 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 18 HIS : no HD1:sc= -3.56! C(o=-16!,f=-26!) USER MOD Set 1.2: A 20 THR OG1 : rot 180:sc= -4.24! USER MOD Set 1.3: A 35 HIS : no HD1:sc= -7.12! C(o=-16!,f=-21!) USER MOD Set 1.4: A 38 TYR OH : rot 52:sc= -0.971! USER MOD Set 2.1: A 8 CYS SG : rot 50:sc= -22.9! USER MOD Set 2.2: A 21 CYS SG : rot -38:sc= -22.7! USER MOD Set 3.1: A 16 CYS SG : rot -104:sc= -13.4! USER MOD Set 3.2: A 32 CYS SG : rot -153:sc= -12.3! USER MOD Set 4.1: A 11 SER OG : rot 180:sc= 0 USER MOD Set 4.2: A 12 HIS : no HE2:sc= 0.231 K(o=0.23,f=-1.3) USER MOD Single : A 1 VAL N :NH3+ -158:sc= -1.27 (180deg=-2.11!) USER MOD Single : A 3 SER OG : rot -95:sc= -0.36! USER MOD Single : A 4 HIS : no HD1:sc= -3.36 K(o=-3.4,f=-1.2) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot -39:sc= 0.05! USER MOD Single : A 14 GLN : amide:sc= -1.52 K(o=-1.5,f=-3.6!) USER MOD Single : A 26 GLN : amide:sc= -21.3! C(o=-21!,f=-11!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot -46:sc= 0.569 USER MOD Single : A 45 HIS : no HD1:sc= -0.0479 X(o=-0.048,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.298 4.028 4.040 1.00 0.00 N ATOM 2 CA VAL A 1 2.447 3.991 4.929 1.00 0.00 C ATOM 3 C VAL A 1 2.674 5.385 5.519 1.00 0.00 C ATOM 4 O VAL A 1 2.311 6.388 4.908 1.00 0.00 O ATOM 5 CB VAL A 1 3.669 3.451 4.184 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.708 2.898 5.161 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.262 2.392 3.157 1.00 0.00 C ATOM 0 H1 VAL A 1 0.911 3.069 3.932 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.569 4.652 4.441 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.590 4.390 3.110 1.00 0.00 H new ATOM 0 HA VAL A 1 2.264 3.311 5.761 1.00 0.00 H new ATOM 0 HB VAL A 1 4.126 4.281 3.645 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.566 2.521 4.605 1.00 0.00 H new ATOM 0 HG12 VAL A 1 5.032 3.691 5.835 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.267 2.087 5.741 1.00 0.00 H new ATOM 0 HG21 VAL A 1 4.150 2.025 2.642 1.00 0.00 H new ATOM 0 HG22 VAL A 1 2.768 1.563 3.665 1.00 0.00 H new ATOM 0 HG23 VAL A 1 2.578 2.832 2.432 1.00 0.00 H new ATOM 17 N VAL A 2 3.274 5.402 6.701 1.00 0.00 N ATOM 18 CA VAL A 2 3.553 6.655 7.380 1.00 0.00 C ATOM 19 C VAL A 2 2.233 7.346 7.732 1.00 0.00 C ATOM 20 O VAL A 2 1.694 7.146 8.820 1.00 0.00 O ATOM 21 CB VAL A 2 4.471 7.524 6.519 1.00 0.00 C ATOM 22 CG1 VAL A 2 4.661 8.908 7.143 1.00 0.00 C ATOM 23 CG2 VAL A 2 5.819 6.837 6.288 1.00 0.00 C ATOM 0 H VAL A 2 3.574 4.568 7.205 1.00 0.00 H new ATOM 0 HA VAL A 2 4.083 6.472 8.315 1.00 0.00 H new ATOM 0 HB VAL A 2 3.992 7.657 5.549 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.318 9.505 6.511 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.694 9.403 7.232 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.107 8.803 8.132 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.452 7.476 5.673 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.306 6.659 7.247 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.660 5.886 5.779 1.00 0.00 H new ATOM 33 N SER A 3 1.751 8.142 6.790 1.00 0.00 N ATOM 34 CA SER A 3 0.504 8.863 6.987 1.00 0.00 C ATOM 35 C SER A 3 0.388 9.995 5.963 1.00 0.00 C ATOM 36 O SER A 3 1.188 10.081 5.033 1.00 0.00 O ATOM 37 CB SER A 3 0.408 9.420 8.408 1.00 0.00 C ATOM 38 OG SER A 3 1.693 9.611 8.994 1.00 0.00 O ATOM 0 H SER A 3 2.200 8.304 5.889 1.00 0.00 H new ATOM 0 HA SER A 3 -0.321 8.166 6.844 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.127 10.369 8.390 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.175 8.737 9.026 1.00 0.00 H new ATOM 0 HG SER A 3 1.926 8.827 9.534 1.00 0.00 H new ATOM 44 N HIS A 4 -0.617 10.834 6.169 1.00 0.00 N ATOM 45 CA HIS A 4 -0.849 11.957 5.276 1.00 0.00 C ATOM 46 C HIS A 4 -1.379 11.445 3.936 1.00 0.00 C ATOM 47 O HIS A 4 -2.548 11.077 3.826 1.00 0.00 O ATOM 48 CB HIS A 4 0.416 12.804 5.130 1.00 0.00 C ATOM 49 CG HIS A 4 0.250 14.004 4.227 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.190 15.016 4.146 1.00 0.00 N ATOM 51 CD2 HIS A 4 -0.754 14.341 3.368 1.00 0.00 C ATOM 52 CE1 HIS A 4 0.759 15.918 3.275 1.00 0.00 C ATOM 53 NE2 HIS A 4 -0.446 15.497 2.795 1.00 0.00 N ATOM 0 H HIS A 4 -1.280 10.759 6.941 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.609 12.614 5.700 1.00 0.00 H new ATOM 0 HB2 HIS A 4 0.729 13.145 6.117 1.00 0.00 H new ATOM 0 HB3 HIS A 4 1.218 12.177 4.741 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.649 13.764 3.185 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.272 16.826 2.995 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -1.017 15.990 2.108 1.00 0.00 H new ATOM 61 N PHE A 5 -0.494 11.439 2.949 1.00 0.00 N ATOM 62 CA PHE A 5 -0.858 10.978 1.620 1.00 0.00 C ATOM 63 C PHE A 5 -2.223 11.529 1.203 1.00 0.00 C ATOM 64 O PHE A 5 -2.791 12.377 1.891 1.00 0.00 O ATOM 65 CB PHE A 5 -0.933 9.452 1.681 1.00 0.00 C ATOM 66 CG PHE A 5 -1.880 8.917 2.758 1.00 0.00 C ATOM 67 CD1 PHE A 5 -3.226 8.977 2.572 1.00 0.00 C ATOM 68 CD2 PHE A 5 -1.375 8.383 3.903 1.00 0.00 C ATOM 69 CE1 PHE A 5 -4.104 8.482 3.572 1.00 0.00 C ATOM 70 CE2 PHE A 5 -2.254 7.888 4.902 1.00 0.00 C ATOM 71 CZ PHE A 5 -3.599 7.948 4.717 1.00 0.00 C ATOM 0 H PHE A 5 0.474 11.746 3.044 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.121 11.320 0.893 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.254 9.075 0.710 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.066 9.056 1.862 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.627 9.401 1.663 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.306 8.336 4.052 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.173 8.529 3.424 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.853 7.463 5.810 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.267 7.572 5.478 1.00 0.00 H new ATOM 81 N ASN A 6 -2.712 11.024 0.080 1.00 0.00 N ATOM 82 CA ASN A 6 -4.000 11.454 -0.435 1.00 0.00 C ATOM 83 C ASN A 6 -4.642 10.305 -1.216 1.00 0.00 C ATOM 84 O ASN A 6 -5.544 10.526 -2.023 1.00 0.00 O ATOM 85 CB ASN A 6 -3.843 12.643 -1.386 1.00 0.00 C ATOM 86 CG ASN A 6 -4.502 13.897 -0.809 1.00 0.00 C ATOM 87 OD1 ASN A 6 -5.710 14.067 -0.843 1.00 0.00 O ATOM 88 ND2 ASN A 6 -3.644 14.764 -0.279 1.00 0.00 N ATOM 0 H ASN A 6 -2.239 10.321 -0.488 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.621 11.748 0.411 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.785 12.833 -1.564 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.291 12.403 -2.350 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -3.985 15.633 0.132 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.645 14.560 -0.283 1.00 0.00 H new ATOM 95 N ASP A 7 -4.151 9.104 -0.950 1.00 0.00 N ATOM 96 CA ASP A 7 -4.665 7.921 -1.617 1.00 0.00 C ATOM 97 C ASP A 7 -3.988 7.775 -2.982 1.00 0.00 C ATOM 98 O ASP A 7 -3.581 8.767 -3.586 1.00 0.00 O ATOM 99 CB ASP A 7 -6.174 8.030 -1.847 1.00 0.00 C ATOM 100 CG ASP A 7 -6.946 8.758 -0.745 1.00 0.00 C ATOM 101 OD1 ASP A 7 -6.714 8.334 0.452 1.00 0.00 O ATOM 102 OD2 ASP A 7 -7.727 9.681 -1.015 1.00 0.00 O ATOM 0 H ASP A 7 -3.402 8.925 -0.281 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.458 7.060 -0.982 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.346 8.546 -2.792 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.583 7.025 -1.954 1.00 0.00 H new ATOM 107 N CYS A 8 -3.888 6.531 -3.427 1.00 0.00 N ATOM 108 CA CYS A 8 -3.268 6.244 -4.709 1.00 0.00 C ATOM 109 C CYS A 8 -4.091 5.161 -5.410 1.00 0.00 C ATOM 110 O CYS A 8 -4.560 4.222 -4.769 1.00 0.00 O ATOM 111 CB CYS A 8 -1.803 5.832 -4.549 1.00 0.00 C ATOM 112 SG CYS A 8 -1.547 4.141 -3.900 1.00 0.00 S ATOM 0 H CYS A 8 -4.226 5.711 -2.923 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.260 7.146 -5.321 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.310 5.913 -5.518 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.312 6.540 -3.882 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.271 3.301 -4.579 1.00 0.00 H new ATOM 117 N PRO A 9 -4.246 5.334 -6.750 1.00 0.00 N ATOM 118 CA PRO A 9 -5.005 4.382 -7.544 1.00 0.00 C ATOM 119 C PRO A 9 -4.208 3.095 -7.767 1.00 0.00 C ATOM 120 O PRO A 9 -3.243 2.827 -7.053 1.00 0.00 O ATOM 121 CB PRO A 9 -5.324 5.115 -8.837 1.00 0.00 C ATOM 122 CG PRO A 9 -4.343 6.274 -8.912 1.00 0.00 C ATOM 123 CD PRO A 9 -3.705 6.435 -7.542 1.00 0.00 C ATOM 0 HA PRO A 9 -5.920 4.057 -7.050 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.215 4.455 -9.697 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.353 5.474 -8.839 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.581 6.081 -9.667 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.856 7.190 -9.204 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.618 6.382 -7.603 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.953 7.400 -7.100 1.00 0.00 H new ATOM 131 N ASP A 10 -4.641 2.333 -8.760 1.00 0.00 N ATOM 132 CA ASP A 10 -3.980 1.081 -9.086 1.00 0.00 C ATOM 133 C ASP A 10 -4.066 0.137 -7.886 1.00 0.00 C ATOM 134 O ASP A 10 -3.355 -0.866 -7.828 1.00 0.00 O ATOM 135 CB ASP A 10 -2.501 1.306 -9.406 1.00 0.00 C ATOM 136 CG ASP A 10 -1.522 0.704 -8.395 1.00 0.00 C ATOM 137 OD1 ASP A 10 -1.744 1.023 -7.165 1.00 0.00 O ATOM 138 OD2 ASP A 10 -0.594 -0.031 -8.764 1.00 0.00 O ATOM 0 H ASP A 10 -5.442 2.559 -9.350 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.476 0.654 -9.958 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.289 0.885 -10.389 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.318 2.378 -9.472 1.00 0.00 H new ATOM 143 N SER A 11 -4.942 0.490 -6.957 1.00 0.00 N ATOM 144 CA SER A 11 -5.130 -0.313 -5.761 1.00 0.00 C ATOM 145 C SER A 11 -4.858 -1.787 -6.072 1.00 0.00 C ATOM 146 O SER A 11 -4.223 -2.485 -5.283 1.00 0.00 O ATOM 147 CB SER A 11 -6.543 -0.143 -5.198 1.00 0.00 C ATOM 148 OG SER A 11 -7.541 -0.541 -6.133 1.00 0.00 O ATOM 0 H SER A 11 -5.530 1.322 -7.009 1.00 0.00 H new ATOM 0 HA SER A 11 -4.423 0.030 -5.006 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.644 -0.733 -4.287 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.700 0.900 -4.922 1.00 0.00 H new ATOM 0 HG SER A 11 -8.429 -0.419 -5.736 1.00 0.00 H new ATOM 154 N HIS A 12 -5.351 -2.216 -7.224 1.00 0.00 N ATOM 155 CA HIS A 12 -5.169 -3.593 -7.649 1.00 0.00 C ATOM 156 C HIS A 12 -4.694 -3.623 -9.103 1.00 0.00 C ATOM 157 O HIS A 12 -5.497 -3.491 -10.026 1.00 0.00 O ATOM 158 CB HIS A 12 -6.447 -4.404 -7.427 1.00 0.00 C ATOM 159 CG HIS A 12 -7.717 -3.597 -7.554 1.00 0.00 C ATOM 160 ND1 HIS A 12 -7.982 -2.784 -8.642 1.00 0.00 N ATOM 161 CD2 HIS A 12 -8.790 -3.487 -6.721 1.00 0.00 C ATOM 162 CE1 HIS A 12 -9.164 -2.215 -8.461 1.00 0.00 C ATOM 163 NE2 HIS A 12 -9.664 -2.651 -7.269 1.00 0.00 N ATOM 0 H HIS A 12 -5.876 -1.634 -7.876 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.398 -4.065 -7.041 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -6.475 -5.222 -8.147 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.412 -4.853 -6.435 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -7.371 -2.646 -9.447 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -8.909 -3.994 -5.775 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.647 -1.527 -9.138 1.00 0.00 H new ATOM 171 N THR A 13 -3.390 -3.797 -9.264 1.00 0.00 N ATOM 172 CA THR A 13 -2.799 -3.846 -10.589 1.00 0.00 C ATOM 173 C THR A 13 -1.460 -4.587 -10.550 1.00 0.00 C ATOM 174 O THR A 13 -1.333 -5.676 -11.107 1.00 0.00 O ATOM 175 CB THR A 13 -2.684 -2.411 -11.109 1.00 0.00 C ATOM 176 OG1 THR A 13 -3.995 -1.877 -10.943 1.00 0.00 O ATOM 177 CG2 THR A 13 -2.446 -2.354 -12.619 1.00 0.00 C ATOM 0 H THR A 13 -2.726 -3.906 -8.497 1.00 0.00 H new ATOM 0 HA THR A 13 -3.426 -4.409 -11.280 1.00 0.00 H new ATOM 0 HB THR A 13 -1.870 -1.901 -10.594 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.658 -2.564 -11.164 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.372 -1.314 -12.937 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.519 -2.874 -12.861 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.277 -2.833 -13.137 1.00 0.00 H new ATOM 185 N GLN A 14 -0.497 -3.965 -9.886 1.00 0.00 N ATOM 186 CA GLN A 14 0.827 -4.552 -9.766 1.00 0.00 C ATOM 187 C GLN A 14 1.591 -3.908 -8.608 1.00 0.00 C ATOM 188 O GLN A 14 2.816 -3.804 -8.647 1.00 0.00 O ATOM 189 CB GLN A 14 1.607 -4.419 -11.077 1.00 0.00 C ATOM 190 CG GLN A 14 1.968 -2.959 -11.355 1.00 0.00 C ATOM 191 CD GLN A 14 1.049 -2.361 -12.423 1.00 0.00 C ATOM 192 OE1 GLN A 14 0.617 -3.026 -13.349 1.00 0.00 O ATOM 193 NE2 GLN A 14 0.775 -1.073 -12.241 1.00 0.00 N ATOM 0 H GLN A 14 -0.607 -3.061 -9.426 1.00 0.00 H new ATOM 0 HA GLN A 14 0.713 -5.615 -9.554 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.516 -5.019 -11.026 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.011 -4.813 -11.900 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.888 -2.379 -10.435 1.00 0.00 H new ATOM 0 HG3 GLN A 14 3.005 -2.893 -11.684 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.170 -0.575 -11.443 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.169 -0.583 -12.899 1.00 0.00 H new ATOM 202 N PHE A 15 0.835 -3.489 -7.602 1.00 0.00 N ATOM 203 CA PHE A 15 1.425 -2.858 -6.434 1.00 0.00 C ATOM 204 C PHE A 15 1.168 -3.687 -5.174 1.00 0.00 C ATOM 205 O PHE A 15 2.013 -3.744 -4.283 1.00 0.00 O ATOM 206 CB PHE A 15 0.752 -1.492 -6.277 1.00 0.00 C ATOM 207 CG PHE A 15 1.735 -0.323 -6.181 1.00 0.00 C ATOM 208 CD1 PHE A 15 2.304 -0.010 -4.986 1.00 0.00 C ATOM 209 CD2 PHE A 15 2.037 0.404 -7.290 1.00 0.00 C ATOM 210 CE1 PHE A 15 3.216 1.075 -4.898 1.00 0.00 C ATOM 211 CE2 PHE A 15 2.948 1.490 -7.201 1.00 0.00 C ATOM 212 CZ PHE A 15 3.519 1.802 -6.006 1.00 0.00 C ATOM 0 H PHE A 15 -0.181 -3.575 -7.573 1.00 0.00 H new ATOM 0 HA PHE A 15 2.504 -2.769 -6.564 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.087 -1.326 -7.125 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.130 -1.505 -5.382 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.063 -0.586 -4.105 1.00 0.00 H new ATOM 0 HD2 PHE A 15 1.584 0.156 -8.238 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.669 1.323 -3.950 1.00 0.00 H new ATOM 0 HE2 PHE A 15 3.187 2.068 -8.081 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.213 2.627 -5.938 1.00 0.00 H new ATOM 222 N CYS A 16 -0.001 -4.309 -5.142 1.00 0.00 N ATOM 223 CA CYS A 16 -0.379 -5.132 -4.006 1.00 0.00 C ATOM 224 C CYS A 16 -1.508 -6.068 -4.445 1.00 0.00 C ATOM 225 O CYS A 16 -2.499 -5.622 -5.022 1.00 0.00 O ATOM 226 CB CYS A 16 -0.780 -4.282 -2.799 1.00 0.00 C ATOM 227 SG CYS A 16 -1.352 -2.592 -3.206 1.00 0.00 S ATOM 0 H CYS A 16 -0.699 -4.260 -5.884 1.00 0.00 H new ATOM 0 HA CYS A 16 0.477 -5.723 -3.682 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.572 -4.798 -2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.073 -4.209 -2.124 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.411 -1.738 -2.933 1.00 0.00 H new ATOM 232 N PHE A 17 -1.320 -7.347 -4.155 1.00 0.00 N ATOM 233 CA PHE A 17 -2.309 -8.348 -4.513 1.00 0.00 C ATOM 234 C PHE A 17 -3.723 -7.865 -4.183 1.00 0.00 C ATOM 235 O PHE A 17 -4.691 -8.295 -4.808 1.00 0.00 O ATOM 236 CB PHE A 17 -2.003 -9.596 -3.682 1.00 0.00 C ATOM 237 CG PHE A 17 -1.956 -10.891 -4.497 1.00 0.00 C ATOM 238 CD1 PHE A 17 -0.852 -11.190 -5.234 1.00 0.00 C ATOM 239 CD2 PHE A 17 -3.016 -11.741 -4.485 1.00 0.00 C ATOM 240 CE1 PHE A 17 -0.808 -12.391 -5.990 1.00 0.00 C ATOM 241 CE2 PHE A 17 -2.973 -12.941 -5.242 1.00 0.00 C ATOM 242 CZ PHE A 17 -1.869 -13.241 -5.978 1.00 0.00 C ATOM 0 H PHE A 17 -0.497 -7.713 -3.676 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.263 -8.550 -5.583 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.045 -9.460 -3.180 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.759 -9.696 -2.904 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.010 -10.514 -5.244 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.892 -11.503 -3.899 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.068 -12.629 -6.575 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.816 -13.616 -5.234 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.835 -14.155 -6.553 1.00 0.00 H new ATOM 252 N HIS A 18 -3.797 -6.977 -3.202 1.00 0.00 N ATOM 253 CA HIS A 18 -5.076 -6.430 -2.782 1.00 0.00 C ATOM 254 C HIS A 18 -4.930 -5.788 -1.401 1.00 0.00 C ATOM 255 O HIS A 18 -5.203 -6.424 -0.385 1.00 0.00 O ATOM 256 CB HIS A 18 -6.165 -7.503 -2.825 1.00 0.00 C ATOM 257 CG HIS A 18 -7.359 -7.202 -1.950 1.00 0.00 C ATOM 258 ND1 HIS A 18 -8.364 -8.122 -1.711 1.00 0.00 N ATOM 259 CD2 HIS A 18 -7.695 -6.076 -1.258 1.00 0.00 C ATOM 260 CE1 HIS A 18 -9.261 -7.564 -0.911 1.00 0.00 C ATOM 261 NE2 HIS A 18 -8.844 -6.295 -0.631 1.00 0.00 N ATOM 0 H HIS A 18 -2.992 -6.623 -2.686 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.388 -5.650 -3.476 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.503 -7.622 -3.854 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -5.734 -8.456 -2.519 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.123 -5.161 -1.226 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.163 -8.031 -0.545 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.334 -5.626 -0.038 1.00 0.00 H new ATOM 269 N GLY A 19 -4.500 -4.535 -1.408 1.00 0.00 N ATOM 270 CA GLY A 19 -4.316 -3.799 -0.169 1.00 0.00 C ATOM 271 C GLY A 19 -4.828 -2.363 -0.302 1.00 0.00 C ATOM 272 O GLY A 19 -5.506 -2.030 -1.272 1.00 0.00 O ATOM 0 H GLY A 19 -4.274 -4.010 -2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.845 -4.304 0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.259 -3.789 0.098 1.00 0.00 H new ATOM 276 N THR A 20 -4.483 -1.552 0.688 1.00 0.00 N ATOM 277 CA THR A 20 -4.899 -0.161 0.694 1.00 0.00 C ATOM 278 C THR A 20 -3.804 0.726 0.100 1.00 0.00 C ATOM 279 O THR A 20 -2.794 0.992 0.750 1.00 0.00 O ATOM 280 CB THR A 20 -5.273 0.215 2.129 1.00 0.00 C ATOM 281 OG1 THR A 20 -5.502 -1.038 2.767 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.623 0.930 2.216 1.00 0.00 C ATOM 0 H THR A 20 -3.920 -1.832 1.491 1.00 0.00 H new ATOM 0 HA THR A 20 -5.775 -0.008 0.064 1.00 0.00 H new ATOM 0 HB THR A 20 -4.497 0.854 2.550 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.749 -0.888 3.703 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.839 1.174 3.256 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.588 1.847 1.628 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.405 0.279 1.826 1.00 0.00 H new ATOM 290 N CYS A 21 -4.040 1.159 -1.130 1.00 0.00 N ATOM 291 CA CYS A 21 -3.084 2.011 -1.820 1.00 0.00 C ATOM 292 C CYS A 21 -3.161 3.412 -1.209 1.00 0.00 C ATOM 293 O CYS A 21 -4.246 3.898 -0.895 1.00 0.00 O ATOM 294 CB CYS A 21 -3.334 2.033 -3.329 1.00 0.00 C ATOM 295 SG CYS A 21 -2.106 2.986 -4.295 1.00 0.00 S ATOM 0 H CYS A 21 -4.878 0.936 -1.667 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.078 1.613 -1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.347 1.007 -3.696 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.324 2.450 -3.513 1.00 0.00 H new ATOM 0 HG CYS A 21 -1.766 4.052 -3.633 1.00 0.00 H new ATOM 300 N ARG A 22 -1.994 4.021 -1.058 1.00 0.00 N ATOM 301 CA ARG A 22 -1.915 5.355 -0.489 1.00 0.00 C ATOM 302 C ARG A 22 -0.576 6.005 -0.845 1.00 0.00 C ATOM 303 O ARG A 22 0.483 5.472 -0.518 1.00 0.00 O ATOM 304 CB ARG A 22 -2.066 5.317 1.032 1.00 0.00 C ATOM 305 CG ARG A 22 -1.564 3.987 1.599 1.00 0.00 C ATOM 306 CD ARG A 22 -1.647 3.976 3.128 1.00 0.00 C ATOM 307 NE ARG A 22 -3.034 3.688 3.557 1.00 0.00 N ATOM 308 CZ ARG A 22 -4.131 4.000 2.834 1.00 0.00 C ATOM 309 NH1 ARG A 22 -4.405 3.342 1.688 1.00 0.00 N ATOM 310 NH2 ARG A 22 -4.930 4.957 3.265 1.00 0.00 N ATOM 0 H ARG A 22 -1.096 3.615 -1.320 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.732 5.942 -0.908 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.508 6.140 1.477 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.113 5.459 1.301 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.157 3.168 1.193 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.533 3.820 1.286 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.969 3.224 3.532 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.327 4.940 3.525 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.170 3.225 4.455 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.782 2.603 1.362 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.236 3.583 1.147 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.715 5.449 4.132 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.763 5.205 2.731 1.00 0.00 H new ATOM 320 N PHE A 23 -0.667 7.148 -1.509 1.00 0.00 N ATOM 321 CA PHE A 23 0.524 7.876 -1.913 1.00 0.00 C ATOM 322 C PHE A 23 0.869 8.969 -0.899 1.00 0.00 C ATOM 323 O PHE A 23 0.121 9.932 -0.740 1.00 0.00 O ATOM 324 CB PHE A 23 0.214 8.528 -3.262 1.00 0.00 C ATOM 325 CG PHE A 23 1.052 9.773 -3.558 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.278 9.646 -4.133 1.00 0.00 C ATOM 327 CD2 PHE A 23 0.572 11.007 -3.247 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.057 10.802 -4.409 1.00 0.00 C ATOM 329 CE2 PHE A 23 1.350 12.163 -3.522 1.00 0.00 C ATOM 330 CZ PHE A 23 2.576 12.036 -4.097 1.00 0.00 C ATOM 0 H PHE A 23 -1.547 7.588 -1.777 1.00 0.00 H new ATOM 0 HA PHE A 23 1.373 7.195 -1.976 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.377 7.796 -4.054 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.842 8.798 -3.289 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.660 8.666 -4.380 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.402 11.108 -2.791 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.030 10.701 -4.866 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.968 13.143 -3.275 1.00 0.00 H new ATOM 0 HZ PHE A 23 3.168 12.915 -4.306 1.00 0.00 H new ATOM 340 N LEU A 24 2.003 8.782 -0.239 1.00 0.00 N ATOM 341 CA LEU A 24 2.455 9.739 0.756 1.00 0.00 C ATOM 342 C LEU A 24 3.184 10.888 0.056 1.00 0.00 C ATOM 343 O LEU A 24 4.321 10.731 -0.384 1.00 0.00 O ATOM 344 CB LEU A 24 3.295 9.042 1.828 1.00 0.00 C ATOM 345 CG LEU A 24 3.602 7.563 1.582 1.00 0.00 C ATOM 346 CD1 LEU A 24 4.596 7.030 2.616 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.317 6.734 1.542 1.00 0.00 C ATOM 0 H LEU A 24 2.622 7.982 -0.374 1.00 0.00 H new ATOM 0 HA LEU A 24 1.604 10.172 1.282 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.239 9.577 1.927 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.777 9.131 2.783 1.00 0.00 H new ATOM 0 HG LEU A 24 4.074 7.471 0.604 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.797 5.977 2.418 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.526 7.595 2.552 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.174 7.138 3.615 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.565 5.687 1.366 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.794 6.828 2.494 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.676 7.095 0.738 1.00 0.00 H new ATOM 359 N VAL A 25 2.498 12.020 -0.025 1.00 0.00 N ATOM 360 CA VAL A 25 3.065 13.195 -0.663 1.00 0.00 C ATOM 361 C VAL A 25 4.329 13.619 0.088 1.00 0.00 C ATOM 362 O VAL A 25 5.311 14.031 -0.526 1.00 0.00 O ATOM 363 CB VAL A 25 2.016 14.306 -0.741 1.00 0.00 C ATOM 364 CG1 VAL A 25 2.174 15.292 0.418 1.00 0.00 C ATOM 365 CG2 VAL A 25 2.080 15.027 -2.089 1.00 0.00 C ATOM 0 H VAL A 25 1.555 12.147 0.341 1.00 0.00 H new ATOM 0 HA VAL A 25 3.357 12.968 -1.689 1.00 0.00 H new ATOM 0 HB VAL A 25 1.032 13.845 -0.655 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.416 16.071 0.339 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.054 14.764 1.364 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.165 15.744 0.378 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.324 15.812 -2.118 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.068 15.470 -2.218 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.894 14.314 -2.892 1.00 0.00 H new ATOM 375 N GLN A 26 4.263 13.501 1.406 1.00 0.00 N ATOM 376 CA GLN A 26 5.389 13.866 2.247 1.00 0.00 C ATOM 377 C GLN A 26 6.707 13.549 1.537 1.00 0.00 C ATOM 378 O GLN A 26 7.589 14.401 1.448 1.00 0.00 O ATOM 379 CB GLN A 26 5.313 13.160 3.603 1.00 0.00 C ATOM 380 CG GLN A 26 4.499 11.868 3.504 1.00 0.00 C ATOM 381 CD GLN A 26 4.958 10.849 4.548 1.00 0.00 C ATOM 382 OE1 GLN A 26 5.574 11.181 5.547 1.00 0.00 O ATOM 383 NE2 GLN A 26 4.625 9.594 4.261 1.00 0.00 N ATOM 0 H GLN A 26 3.447 13.158 1.912 1.00 0.00 H new ATOM 0 HA GLN A 26 5.347 14.940 2.431 1.00 0.00 H new ATOM 0 HB2 GLN A 26 6.319 12.934 3.956 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.859 13.825 4.338 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.441 12.089 3.647 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.604 11.443 2.506 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.108 9.386 3.406 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.886 8.839 4.895 1.00 0.00 H new ATOM 392 N GLU A 27 6.799 12.320 1.049 1.00 0.00 N ATOM 393 CA GLU A 27 7.994 11.881 0.350 1.00 0.00 C ATOM 394 C GLU A 27 7.655 11.501 -1.093 1.00 0.00 C ATOM 395 O GLU A 27 8.529 11.083 -1.850 1.00 0.00 O ATOM 396 CB GLU A 27 8.659 10.713 1.081 1.00 0.00 C ATOM 397 CG GLU A 27 7.995 9.384 0.712 1.00 0.00 C ATOM 398 CD GLU A 27 6.573 9.308 1.268 1.00 0.00 C ATOM 399 OE1 GLU A 27 6.358 9.581 2.460 1.00 0.00 O ATOM 400 OE2 GLU A 27 5.672 8.950 0.417 1.00 0.00 O ATOM 0 H GLU A 27 6.065 11.615 1.124 1.00 0.00 H new ATOM 0 HA GLU A 27 8.704 12.708 0.331 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.718 10.677 0.827 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.594 10.869 2.158 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.972 9.274 -0.372 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.587 8.557 1.104 1.00 0.00 H new ATOM 407 N ASP A 28 6.383 11.663 -1.431 1.00 0.00 N ATOM 408 CA ASP A 28 5.918 11.343 -2.769 1.00 0.00 C ATOM 409 C ASP A 28 6.331 9.912 -3.120 1.00 0.00 C ATOM 410 O ASP A 28 7.009 9.686 -4.122 1.00 0.00 O ATOM 411 CB ASP A 28 6.537 12.282 -3.807 1.00 0.00 C ATOM 412 CG ASP A 28 5.910 12.210 -5.200 1.00 0.00 C ATOM 413 OD1 ASP A 28 6.124 11.109 -5.839 1.00 0.00 O ATOM 414 OD2 ASP A 28 5.249 13.157 -5.652 1.00 0.00 O ATOM 0 H ASP A 28 5.661 12.012 -0.801 1.00 0.00 H new ATOM 0 HA ASP A 28 4.834 11.453 -2.784 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.457 13.306 -3.442 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.600 12.056 -3.891 1.00 0.00 H new ATOM 419 N LYS A 29 5.907 8.984 -2.276 1.00 0.00 N ATOM 420 CA LYS A 29 6.225 7.581 -2.484 1.00 0.00 C ATOM 421 C LYS A 29 4.933 6.762 -2.465 1.00 0.00 C ATOM 422 O LYS A 29 4.250 6.697 -1.444 1.00 0.00 O ATOM 423 CB LYS A 29 7.266 7.111 -1.466 1.00 0.00 C ATOM 424 CG LYS A 29 8.677 7.516 -1.899 1.00 0.00 C ATOM 425 CD LYS A 29 9.706 7.148 -0.827 1.00 0.00 C ATOM 426 CE LYS A 29 10.712 8.282 -0.622 1.00 0.00 C ATOM 427 NZ LYS A 29 11.585 7.995 0.538 1.00 0.00 N ATOM 0 H LYS A 29 5.346 9.176 -1.446 1.00 0.00 H new ATOM 0 HA LYS A 29 6.682 7.435 -3.463 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.044 7.540 -0.489 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.211 6.028 -1.358 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.930 7.021 -2.836 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.710 8.589 -2.087 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.197 6.934 0.113 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.232 6.239 -1.119 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.318 8.405 -1.519 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.183 9.222 -0.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.262 8.774 0.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.003 7.900 1.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.104 7.109 0.371 1.00 0.00 H new ATOM 440 N PRO A 30 4.629 6.141 -3.636 1.00 0.00 N ATOM 441 CA PRO A 30 3.431 5.328 -3.763 1.00 0.00 C ATOM 442 C PRO A 30 3.603 3.983 -3.055 1.00 0.00 C ATOM 443 O PRO A 30 4.550 3.248 -3.331 1.00 0.00 O ATOM 444 CB PRO A 30 3.209 5.186 -5.260 1.00 0.00 C ATOM 445 CG PRO A 30 4.539 5.528 -5.913 1.00 0.00 C ATOM 446 CD PRO A 30 5.415 6.196 -4.865 1.00 0.00 C ATOM 0 HA PRO A 30 2.563 5.782 -3.286 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.898 4.173 -5.514 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.421 5.857 -5.603 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.020 4.627 -6.294 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.387 6.193 -6.763 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.365 5.674 -4.751 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.648 7.225 -5.141 1.00 0.00 H new ATOM 454 N ALA A 31 2.673 3.702 -2.154 1.00 0.00 N ATOM 455 CA ALA A 31 2.710 2.458 -1.404 1.00 0.00 C ATOM 456 C ALA A 31 1.303 2.129 -0.900 1.00 0.00 C ATOM 457 O ALA A 31 0.479 3.026 -0.718 1.00 0.00 O ATOM 458 CB ALA A 31 3.723 2.579 -0.264 1.00 0.00 C ATOM 0 H ALA A 31 1.890 4.314 -1.927 1.00 0.00 H new ATOM 0 HA ALA A 31 3.033 1.635 -2.042 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.751 1.646 0.299 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.711 2.784 -0.676 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.430 3.393 0.398 1.00 0.00 H new ATOM 464 N CYS A 32 1.070 0.842 -0.688 1.00 0.00 N ATOM 465 CA CYS A 32 -0.223 0.385 -0.209 1.00 0.00 C ATOM 466 C CYS A 32 -0.070 -0.043 1.252 1.00 0.00 C ATOM 467 O CYS A 32 0.975 0.182 1.863 1.00 0.00 O ATOM 468 CB CYS A 32 -0.782 -0.743 -1.078 1.00 0.00 C ATOM 469 SG CYS A 32 0.475 -1.677 -2.025 1.00 0.00 S ATOM 0 H CYS A 32 1.755 0.101 -0.839 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.946 1.198 -0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.327 -1.439 -0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.504 -0.320 -1.777 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.068 -2.168 -3.099 1.00 0.00 H new ATOM 474 N VAL A 33 -1.126 -0.653 1.771 1.00 0.00 N ATOM 475 CA VAL A 33 -1.121 -1.114 3.149 1.00 0.00 C ATOM 476 C VAL A 33 -1.963 -2.387 3.258 1.00 0.00 C ATOM 477 O VAL A 33 -2.906 -2.447 4.045 1.00 0.00 O ATOM 478 CB VAL A 33 -1.605 0.003 4.077 1.00 0.00 C ATOM 479 CG1 VAL A 33 -3.111 -0.101 4.322 1.00 0.00 C ATOM 480 CG2 VAL A 33 -0.832 -0.009 5.397 1.00 0.00 C ATOM 0 H VAL A 33 -1.990 -0.839 1.262 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.108 -1.364 3.464 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.412 0.956 3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.428 0.704 4.984 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.641 -0.020 3.373 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.339 -1.062 4.784 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.195 0.794 6.038 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.979 -0.967 5.896 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.230 0.137 5.198 1.00 0.00 H new ATOM 490 N CYS A 34 -1.591 -3.375 2.456 1.00 0.00 N ATOM 491 CA CYS A 34 -2.300 -4.643 2.454 1.00 0.00 C ATOM 492 C CYS A 34 -3.784 -4.366 2.704 1.00 0.00 C ATOM 493 O CYS A 34 -4.271 -3.273 2.418 1.00 0.00 O ATOM 494 CB CYS A 34 -1.720 -5.618 3.481 1.00 0.00 C ATOM 495 SG CYS A 34 -1.283 -7.265 2.815 1.00 0.00 S ATOM 0 H CYS A 34 -0.808 -3.322 1.804 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.181 -5.126 1.484 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.828 -5.172 3.921 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.443 -5.748 4.287 1.00 0.00 H new ATOM 500 N HIS A 35 -4.459 -5.373 3.236 1.00 0.00 N ATOM 501 CA HIS A 35 -5.877 -5.251 3.528 1.00 0.00 C ATOM 502 C HIS A 35 -6.297 -6.351 4.506 1.00 0.00 C ATOM 503 O HIS A 35 -7.371 -6.934 4.365 1.00 0.00 O ATOM 504 CB HIS A 35 -6.701 -5.259 2.239 1.00 0.00 C ATOM 505 CG HIS A 35 -7.381 -3.944 1.937 1.00 0.00 C ATOM 506 ND1 HIS A 35 -8.185 -3.755 0.826 1.00 0.00 N ATOM 507 CD2 HIS A 35 -7.369 -2.759 2.610 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.631 -2.507 0.841 1.00 0.00 C ATOM 509 NE2 HIS A 35 -8.123 -1.892 1.947 1.00 0.00 N ATOM 0 H HIS A 35 -4.051 -6.277 3.473 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.071 -4.292 4.008 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.049 -5.520 1.405 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.458 -6.040 2.308 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.836 -2.560 3.528 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -9.282 -2.056 0.107 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.295 -0.924 2.220 1.00 0.00 H new ATOM 517 N SER A 36 -5.428 -6.601 5.474 1.00 0.00 N ATOM 518 CA SER A 36 -5.694 -7.620 6.474 1.00 0.00 C ATOM 519 C SER A 36 -6.136 -8.917 5.794 1.00 0.00 C ATOM 520 O SER A 36 -6.222 -8.982 4.569 1.00 0.00 O ATOM 521 CB SER A 36 -6.758 -7.152 7.468 1.00 0.00 C ATOM 522 OG SER A 36 -8.070 -7.535 7.066 1.00 0.00 O ATOM 0 H SER A 36 -4.538 -6.115 5.587 1.00 0.00 H new ATOM 0 HA SER A 36 -4.774 -7.803 7.029 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.544 -7.570 8.452 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.711 -6.067 7.565 1.00 0.00 H new ATOM 0 HG SER A 36 -8.195 -7.326 6.117 1.00 0.00 H new ATOM 528 N GLY A 37 -6.407 -9.918 6.619 1.00 0.00 N ATOM 529 CA GLY A 37 -6.840 -11.209 6.112 1.00 0.00 C ATOM 530 C GLY A 37 -5.928 -11.687 4.981 1.00 0.00 C ATOM 531 O GLY A 37 -6.330 -12.514 4.163 1.00 0.00 O ATOM 0 H GLY A 37 -6.335 -9.861 7.635 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.837 -11.941 6.920 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.866 -11.137 5.751 1.00 0.00 H new ATOM 535 N TYR A 38 -4.719 -11.147 4.969 1.00 0.00 N ATOM 536 CA TYR A 38 -3.748 -11.507 3.949 1.00 0.00 C ATOM 537 C TYR A 38 -2.410 -11.897 4.581 1.00 0.00 C ATOM 538 O TYR A 38 -2.328 -12.105 5.791 1.00 0.00 O ATOM 539 CB TYR A 38 -3.549 -10.255 3.094 1.00 0.00 C ATOM 540 CG TYR A 38 -4.439 -10.202 1.851 1.00 0.00 C ATOM 541 CD1 TYR A 38 -5.808 -10.319 1.977 1.00 0.00 C ATOM 542 CD2 TYR A 38 -3.872 -10.041 0.603 1.00 0.00 C ATOM 543 CE1 TYR A 38 -6.646 -10.269 0.807 1.00 0.00 C ATOM 544 CE2 TYR A 38 -4.710 -9.991 -0.567 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.056 -10.108 -0.408 1.00 0.00 C ATOM 546 OH TYR A 38 -6.846 -10.062 -1.513 1.00 0.00 O ATOM 0 H TYR A 38 -4.389 -10.463 5.649 1.00 0.00 H new ATOM 0 HA TYR A 38 -4.101 -12.358 3.366 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.745 -9.375 3.706 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.505 -10.202 2.784 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.251 -10.448 2.953 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.800 -9.953 0.504 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.719 -10.357 0.892 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.279 -9.863 -1.549 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.548 -9.390 -1.386 1.00 0.00 H new ATOM 556 N VAL A 39 -1.395 -11.983 3.734 1.00 0.00 N ATOM 557 CA VAL A 39 -0.065 -12.343 4.194 1.00 0.00 C ATOM 558 C VAL A 39 0.979 -11.645 3.321 1.00 0.00 C ATOM 559 O VAL A 39 0.650 -10.735 2.561 1.00 0.00 O ATOM 560 CB VAL A 39 0.089 -13.866 4.208 1.00 0.00 C ATOM 561 CG1 VAL A 39 1.120 -14.303 5.252 1.00 0.00 C ATOM 562 CG2 VAL A 39 -1.257 -14.551 4.445 1.00 0.00 C ATOM 0 H VAL A 39 -1.467 -11.809 2.731 1.00 0.00 H new ATOM 0 HA VAL A 39 0.089 -12.004 5.218 1.00 0.00 H new ATOM 0 HB VAL A 39 0.453 -14.175 3.228 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.210 -15.389 5.242 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.086 -13.856 5.018 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.798 -13.975 6.241 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.119 -15.632 4.450 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.663 -14.232 5.405 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.950 -14.277 3.649 1.00 0.00 H new ATOM 572 N GLY A 40 2.217 -12.095 3.458 1.00 0.00 N ATOM 573 CA GLY A 40 3.311 -11.525 2.691 1.00 0.00 C ATOM 574 C GLY A 40 3.652 -10.117 3.185 1.00 0.00 C ATOM 575 O GLY A 40 3.256 -9.729 4.282 1.00 0.00 O ATOM 0 H GLY A 40 2.487 -12.849 4.090 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.189 -12.165 2.772 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.040 -11.488 1.636 1.00 0.00 H new ATOM 579 N ALA A 41 4.382 -9.393 2.350 1.00 0.00 N ATOM 580 CA ALA A 41 4.780 -8.036 2.688 1.00 0.00 C ATOM 581 C ALA A 41 4.012 -7.050 1.807 1.00 0.00 C ATOM 582 O ALA A 41 3.822 -5.894 2.183 1.00 0.00 O ATOM 583 CB ALA A 41 6.295 -7.896 2.535 1.00 0.00 C ATOM 0 H ALA A 41 4.708 -9.720 1.440 1.00 0.00 H new ATOM 0 HA ALA A 41 4.535 -7.811 3.726 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.594 -6.879 2.788 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.795 -8.598 3.203 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.578 -8.111 1.505 1.00 0.00 H new ATOM 589 N ARG A 42 3.589 -7.541 0.651 1.00 0.00 N ATOM 590 CA ARG A 42 2.845 -6.717 -0.286 1.00 0.00 C ATOM 591 C ARG A 42 1.417 -7.246 -0.440 1.00 0.00 C ATOM 592 O ARG A 42 0.687 -6.820 -1.334 1.00 0.00 O ATOM 593 CB ARG A 42 3.523 -6.694 -1.657 1.00 0.00 C ATOM 594 CG ARG A 42 3.594 -5.269 -2.210 1.00 0.00 C ATOM 595 CD ARG A 42 4.610 -5.172 -3.349 1.00 0.00 C ATOM 596 NE ARG A 42 5.733 -4.294 -2.952 1.00 0.00 N ATOM 597 CZ ARG A 42 5.845 -2.997 -3.314 1.00 0.00 C ATOM 598 NH1 ARG A 42 4.935 -2.136 -2.897 1.00 0.00 N ATOM 599 NH2 ARG A 42 6.871 -2.589 -4.089 1.00 0.00 N ATOM 0 H ARG A 42 3.748 -8.500 0.342 1.00 0.00 H new ATOM 0 HA ARG A 42 2.820 -5.702 0.112 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.528 -7.107 -1.576 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.972 -7.330 -2.350 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.611 -4.965 -2.569 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.870 -4.579 -1.412 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.984 -6.165 -3.599 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.129 -4.778 -4.244 1.00 0.00 H new ATOM 0 HE ARG A 42 6.469 -4.693 -2.369 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.163 -2.454 -2.311 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.004 -1.153 -3.161 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.569 -3.261 -4.406 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.948 -1.608 -4.358 1.00 0.00 H new ATOM 609 N CYS A 43 1.062 -8.165 0.445 1.00 0.00 N ATOM 610 CA CYS A 43 -0.265 -8.756 0.418 1.00 0.00 C ATOM 611 C CYS A 43 -0.311 -9.784 -0.713 1.00 0.00 C ATOM 612 O CYS A 43 -1.389 -10.182 -1.152 1.00 0.00 O ATOM 613 CB CYS A 43 -1.355 -7.692 0.267 1.00 0.00 C ATOM 614 SG CYS A 43 -2.556 -7.623 1.646 1.00 0.00 S ATOM 0 H CYS A 43 1.670 -8.515 1.185 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.463 -9.254 1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.879 -6.716 0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.898 -7.877 -0.660 1.00 0.00 H new ATOM 619 N GLU A 44 0.873 -10.185 -1.153 1.00 0.00 N ATOM 620 CA GLU A 44 0.982 -11.160 -2.226 1.00 0.00 C ATOM 621 C GLU A 44 0.275 -12.460 -1.835 1.00 0.00 C ATOM 622 O GLU A 44 -0.448 -13.044 -2.641 1.00 0.00 O ATOM 623 CB GLU A 44 2.445 -11.419 -2.585 1.00 0.00 C ATOM 624 CG GLU A 44 2.559 -12.172 -3.912 1.00 0.00 C ATOM 625 CD GLU A 44 3.930 -11.948 -4.554 1.00 0.00 C ATOM 626 OE1 GLU A 44 4.931 -12.023 -3.742 1.00 0.00 O ATOM 627 OE2 GLU A 44 4.016 -11.716 -5.769 1.00 0.00 O ATOM 0 H GLU A 44 1.765 -9.853 -0.786 1.00 0.00 H new ATOM 0 HA GLU A 44 0.492 -10.754 -3.111 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.980 -10.472 -2.653 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.921 -11.997 -1.793 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.402 -13.237 -3.744 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.776 -11.838 -4.592 1.00 0.00 H new ATOM 634 N HIS A 45 0.510 -12.875 -0.599 1.00 0.00 N ATOM 635 CA HIS A 45 -0.095 -14.095 -0.092 1.00 0.00 C ATOM 636 C HIS A 45 -1.421 -13.763 0.595 1.00 0.00 C ATOM 637 O HIS A 45 -1.765 -12.593 0.760 1.00 0.00 O ATOM 638 CB HIS A 45 0.876 -14.843 0.824 1.00 0.00 C ATOM 639 CG HIS A 45 1.721 -15.873 0.114 1.00 0.00 C ATOM 640 ND1 HIS A 45 2.071 -15.764 -1.221 1.00 0.00 N ATOM 641 CD2 HIS A 45 2.281 -17.032 0.566 1.00 0.00 C ATOM 642 CE1 HIS A 45 2.808 -16.815 -1.546 1.00 0.00 C ATOM 643 NE2 HIS A 45 2.937 -17.599 -0.438 1.00 0.00 N ATOM 0 H HIS A 45 1.111 -12.388 0.066 1.00 0.00 H new ATOM 0 HA HIS A 45 -0.313 -14.768 -0.921 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.533 -14.120 1.308 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.308 -15.336 1.613 1.00 0.00 H new ATOM 0 HD2 HIS A 45 2.203 -17.422 1.570 1.00 0.00 H new ATOM 0 HE1 HIS A 45 3.233 -17.016 -2.518 1.00 0.00 H new ATOM 0 HE2 HIS A 45 3.453 -18.477 -0.389 1.00 0.00 H new ATOM 651 N ALA A 46 -2.132 -14.814 0.978 1.00 0.00 N ATOM 652 CA ALA A 46 -3.413 -14.649 1.643 1.00 0.00 C ATOM 653 C ALA A 46 -3.684 -15.867 2.529 1.00 0.00 C ATOM 654 O ALA A 46 -3.738 -16.995 2.041 1.00 0.00 O ATOM 655 CB ALA A 46 -4.508 -14.436 0.596 1.00 0.00 C ATOM 0 H ALA A 46 -1.845 -15.783 0.840 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.400 -13.769 2.286 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.469 -14.312 1.095 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.284 -13.543 0.012 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -4.552 -15.301 -0.066 1.00 0.00 H new ATOM 661 N ASP A 47 -3.845 -15.597 3.816 1.00 0.00 N ATOM 662 CA ASP A 47 -4.109 -16.657 4.775 1.00 0.00 C ATOM 663 C ASP A 47 -5.150 -17.616 4.196 1.00 0.00 C ATOM 664 O ASP A 47 -5.916 -17.244 3.309 1.00 0.00 O ATOM 665 CB ASP A 47 -4.664 -16.091 6.083 1.00 0.00 C ATOM 666 CG ASP A 47 -3.726 -15.136 6.825 1.00 0.00 C ATOM 667 OD1 ASP A 47 -3.778 -13.908 6.435 1.00 0.00 O ATOM 668 OD2 ASP A 47 -2.984 -15.547 7.731 1.00 0.00 O ATOM 0 H ASP A 47 -3.798 -14.660 4.217 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.169 -17.172 4.975 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.595 -15.567 5.868 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.910 -16.921 6.745 1.00 0.00 H new ATOM 673 N LEU A 48 -5.143 -18.833 4.720 1.00 0.00 N ATOM 674 CA LEU A 48 -6.078 -19.849 4.266 1.00 0.00 C ATOM 675 C LEU A 48 -7.343 -19.791 5.122 1.00 0.00 C ATOM 676 O LEU A 48 -8.125 -20.741 5.147 1.00 0.00 O ATOM 677 CB LEU A 48 -5.408 -21.225 4.250 1.00 0.00 C ATOM 678 CG LEU A 48 -5.250 -21.879 2.876 1.00 0.00 C ATOM 679 CD1 LEU A 48 -6.606 -22.043 2.187 1.00 0.00 C ATOM 680 CD2 LEU A 48 -4.257 -21.101 2.009 1.00 0.00 C ATOM 0 H LEU A 48 -4.505 -19.139 5.455 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.381 -19.655 3.237 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.420 -21.131 4.701 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.986 -21.896 4.885 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.839 -22.878 3.019 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.465 -22.510 1.212 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.252 -22.671 2.800 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.069 -21.065 2.057 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.163 -21.587 1.038 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.616 -20.081 1.871 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.284 -21.080 2.500 1.00 0.00 H new ATOM 692 N LEU A 49 -7.507 -18.667 5.803 1.00 0.00 N ATOM 693 CA LEU A 49 -8.665 -18.472 6.660 1.00 0.00 C ATOM 694 C LEU A 49 -9.396 -17.195 6.240 1.00 0.00 C ATOM 695 O LEU A 49 -9.670 -16.331 7.071 1.00 0.00 O ATOM 696 CB LEU A 49 -8.252 -18.489 8.132 1.00 0.00 C ATOM 697 CG LEU A 49 -9.164 -19.277 9.076 1.00 0.00 C ATOM 698 CD1 LEU A 49 -10.491 -18.550 9.291 1.00 0.00 C ATOM 699 CD2 LEU A 49 -9.368 -20.708 8.572 1.00 0.00 C ATOM 0 H LEU A 49 -6.857 -17.881 5.779 1.00 0.00 H new ATOM 0 HA LEU A 49 -9.369 -19.296 6.542 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -7.246 -18.902 8.202 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -8.199 -17.459 8.486 1.00 0.00 H new ATOM 0 HG LEU A 49 -8.674 -19.344 10.047 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -11.119 -19.132 9.965 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -10.302 -17.569 9.727 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -10.999 -18.430 8.334 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -10.019 -21.247 9.260 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -9.826 -20.684 7.583 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -8.404 -21.214 8.513 1.00 0.00 H new ATOM 711 N ALA A 50 -9.691 -17.116 4.951 1.00 0.00 N ATOM 712 CA ALA A 50 -10.383 -15.959 4.411 1.00 0.00 C ATOM 713 C ALA A 50 -9.772 -14.684 4.998 1.00 0.00 C ATOM 714 O ALA A 50 -8.667 -14.322 4.541 1.00 0.00 O ATOM 715 CB ALA A 50 -11.880 -16.077 4.704 1.00 0.00 C ATOM 0 H ALA A 50 -9.463 -17.835 4.265 1.00 0.00 H new ATOM 0 HA ALA A 50 -10.265 -15.912 3.328 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -12.400 -15.209 4.299 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -12.271 -16.983 4.241 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -12.037 -16.124 5.782 1.00 0.00 H new TER 721 ALA A 50