USER MOD reduce.3.24.130724 H: found=0, std=0, add=403, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 392 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 58 ASN : amide:sc= 0.438 K(o=0.32,f=1.2) USER MOD Set 1.2: A 59 SER OG : rot 180:sc= -0.115 USER MOD Set 2.1: A 25 CYS SG : rot -13:sc= 0.458 USER MOD Set 2.2: A 39 CYS SG : rot 13:sc= 0.871 USER MOD Set 2.3: A 51 CYS SG : rot -106:sc= 0.752 USER MOD Set 3.1: A 40 ASN : amide:sc= -1.13 K(o=-0.42,f=0.48) USER MOD Set 3.2: A 48 THR OG1 : rot 76:sc= 0.717 USER MOD Set 4.1: A 13 CYS SG : rot -130:sc= -0.221 USER MOD Set 4.2: A 33 SER OG : rot 180:sc= 0 USER MOD Set 4.3: A 38 CYS SG : rot -18:sc= 0.293 USER MOD Set 4.4: A 42 CYS SG : rot -95:sc= 0.791 USER MOD Set 5.1: A 27 ASN : amide:sc= 1.07 K(o=4.5,f=-0.69!) USER MOD Set 5.2: A 34 CYS SG : rot -160:sc= 2.03 USER MOD Set 5.3: A 60 CYS SG : rot 88:sc= 1.38 USER MOD Set 6.1: A 15 TYR OH : rot -117:sc= 1.55 USER MOD Set 6.2: A 24 TYR OH : rot 180:sc= 0.00319 USER MOD Set 7.1: A 1 THR OG1 : rot -32:sc= 1.05 USER MOD Set 7.2: A 6 HIS : no HE2:sc= 0.645 K(o=1.7,f=-0.93) USER MOD Single : A 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.358 K(o=-0.36,f=-7.4!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0413 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.362 K(o=0.36,f=-6.9!) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0579 USER MOD Single : A 19 GLN : amide:sc= -0.514 K(o=-0.51,f=-0.0024) USER MOD Single : A 26 THR OG1 : rot -42:sc= 0.82 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.111 X(o=0.11,f=-0.21) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.0345 X(o=-0.034,f=-0.22) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.644 -0.121 11.658 1.00 0.00 N ATOM 2 CA THR A 1 -7.564 0.719 11.130 1.00 0.00 C ATOM 3 C THR A 1 -7.980 1.220 9.743 1.00 0.00 C ATOM 4 O THR A 1 -8.257 2.407 9.602 1.00 0.00 O ATOM 5 CB THR A 1 -6.182 0.016 11.230 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.194 0.884 11.749 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.597 -0.588 9.949 1.00 0.00 C ATOM 0 H1 THR A 1 -8.381 -0.472 12.601 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.517 0.440 11.728 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.801 -0.927 11.020 1.00 0.00 H new ATOM 0 HA THR A 1 -7.413 1.608 11.742 1.00 0.00 H new ATOM 0 HB THR A 1 -6.419 -0.818 11.891 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.385 1.803 11.467 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.632 -1.044 10.170 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.277 -1.347 9.561 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.466 0.197 9.204 1.00 0.00 H new ATOM 15 N ASP A 2 -8.089 0.302 8.763 1.00 0.00 N ATOM 16 CA ASP A 2 -8.281 0.546 7.328 1.00 0.00 C ATOM 17 C ASP A 2 -7.129 1.403 6.759 1.00 0.00 C ATOM 18 O ASP A 2 -6.287 1.881 7.516 1.00 0.00 O ATOM 19 CB ASP A 2 -9.674 1.164 7.097 1.00 0.00 C ATOM 20 CG ASP A 2 -10.839 0.203 7.365 1.00 0.00 C ATOM 21 OD1 ASP A 2 -10.813 -0.499 8.404 1.00 0.00 O ATOM 22 OD2 ASP A 2 -11.782 0.108 6.550 1.00 0.00 O ATOM 0 H ASP A 2 -8.041 -0.695 8.971 1.00 0.00 H new ATOM 0 HA ASP A 2 -8.249 -0.396 6.780 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -9.783 2.038 7.740 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.737 1.516 6.067 1.00 0.00 H new ATOM 27 N PRO A 3 -7.028 1.617 5.437 1.00 0.00 N ATOM 28 CA PRO A 3 -6.258 2.741 4.904 1.00 0.00 C ATOM 29 C PRO A 3 -6.975 4.073 5.147 1.00 0.00 C ATOM 30 O PRO A 3 -6.375 5.133 5.023 1.00 0.00 O ATOM 31 CB PRO A 3 -6.116 2.464 3.408 1.00 0.00 C ATOM 32 CG PRO A 3 -7.298 1.557 3.069 1.00 0.00 C ATOM 33 CD PRO A 3 -7.587 0.804 4.367 1.00 0.00 C ATOM 0 HA PRO A 3 -5.288 2.827 5.395 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -6.146 3.387 2.829 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -5.166 1.978 3.183 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.163 2.136 2.745 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.052 0.871 2.258 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.659 0.662 4.505 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.133 -0.187 4.352 1.00 0.00 H new ATOM 41 N GLU A 4 -8.268 4.032 5.472 1.00 0.00 N ATOM 42 CA GLU A 4 -9.130 5.201 5.438 1.00 0.00 C ATOM 43 C GLU A 4 -8.693 6.306 6.404 1.00 0.00 C ATOM 44 O GLU A 4 -8.874 7.486 6.095 1.00 0.00 O ATOM 45 CB GLU A 4 -10.555 4.743 5.786 1.00 0.00 C ATOM 46 CG GLU A 4 -11.544 5.915 5.757 1.00 0.00 C ATOM 47 CD GLU A 4 -12.996 5.494 5.512 1.00 0.00 C ATOM 48 OE1 GLU A 4 -13.490 4.557 6.178 1.00 0.00 O ATOM 49 OE2 GLU A 4 -13.639 6.132 4.644 1.00 0.00 O ATOM 0 H GLU A 4 -8.744 3.179 5.767 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.075 5.633 4.439 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.875 3.978 5.079 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.560 4.285 6.775 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.486 6.450 6.705 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.242 6.614 4.977 1.00 0.00 H new ATOM 56 N GLU A 5 -8.140 5.951 7.563 1.00 0.00 N ATOM 57 CA GLU A 5 -7.764 6.875 8.632 1.00 0.00 C ATOM 58 C GLU A 5 -6.243 6.988 8.784 1.00 0.00 C ATOM 59 O GLU A 5 -5.768 7.454 9.821 1.00 0.00 O ATOM 60 CB GLU A 5 -8.450 6.451 9.943 1.00 0.00 C ATOM 61 CG GLU A 5 -9.966 6.672 9.898 1.00 0.00 C ATOM 62 CD GLU A 5 -10.613 6.364 11.250 1.00 0.00 C ATOM 63 OE1 GLU A 5 -10.465 7.156 12.211 1.00 0.00 O ATOM 64 OE2 GLU A 5 -11.311 5.326 11.371 1.00 0.00 O ATOM 0 H GLU A 5 -7.934 4.978 7.791 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.111 7.874 8.369 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.243 5.398 10.136 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -8.026 7.016 10.773 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.177 7.704 9.618 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.406 6.037 9.129 1.00 0.00 H new ATOM 71 N HIS A 6 -5.478 6.532 7.789 1.00 0.00 N ATOM 72 CA HIS A 6 -4.038 6.388 7.875 1.00 0.00 C ATOM 73 C HIS A 6 -3.433 6.804 6.541 1.00 0.00 C ATOM 74 O HIS A 6 -3.591 6.087 5.559 1.00 0.00 O ATOM 75 CB HIS A 6 -3.705 4.929 8.213 1.00 0.00 C ATOM 76 CG HIS A 6 -4.255 4.485 9.546 1.00 0.00 C ATOM 77 ND1 HIS A 6 -3.657 4.705 10.763 1.00 0.00 N ATOM 78 CD2 HIS A 6 -5.489 3.939 9.777 1.00 0.00 C ATOM 79 CE1 HIS A 6 -4.501 4.271 11.714 1.00 0.00 C ATOM 80 NE2 HIS A 6 -5.617 3.756 11.161 1.00 0.00 N ATOM 0 H HIS A 6 -5.858 6.249 6.886 1.00 0.00 H new ATOM 0 HA HIS A 6 -3.623 7.022 8.659 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -4.102 4.282 7.430 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -2.623 4.801 8.214 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -2.739 5.122 10.917 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -6.229 3.694 9.029 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.311 4.327 12.776 1.00 0.00 H new ATOM 88 N PHE A 7 -2.754 7.949 6.469 1.00 0.00 N ATOM 89 CA PHE A 7 -2.114 8.406 5.247 1.00 0.00 C ATOM 90 C PHE A 7 -1.009 9.385 5.627 1.00 0.00 C ATOM 91 O PHE A 7 -1.255 10.585 5.751 1.00 0.00 O ATOM 92 CB PHE A 7 -3.165 9.028 4.313 1.00 0.00 C ATOM 93 CG PHE A 7 -2.689 9.528 2.961 1.00 0.00 C ATOM 94 CD1 PHE A 7 -1.454 9.140 2.401 1.00 0.00 C ATOM 95 CD2 PHE A 7 -3.539 10.372 2.225 1.00 0.00 C ATOM 96 CE1 PHE A 7 -1.090 9.558 1.115 1.00 0.00 C ATOM 97 CE2 PHE A 7 -3.153 10.847 0.960 1.00 0.00 C ATOM 98 CZ PHE A 7 -1.926 10.440 0.414 1.00 0.00 C ATOM 0 H PHE A 7 -2.635 8.582 7.260 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.663 7.578 4.701 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.945 8.286 4.142 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -3.629 9.864 4.837 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.782 8.514 2.970 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.496 10.658 2.635 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.173 9.204 0.667 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.796 11.520 0.412 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.623 10.809 -0.555 1.00 0.00 H new ATOM 108 N ASP A 8 0.207 8.870 5.813 1.00 0.00 N ATOM 109 CA ASP A 8 1.414 9.646 6.094 1.00 0.00 C ATOM 110 C ASP A 8 2.482 9.168 5.102 1.00 0.00 C ATOM 111 O ASP A 8 3.246 8.250 5.408 1.00 0.00 O ATOM 112 CB ASP A 8 1.848 9.522 7.576 1.00 0.00 C ATOM 113 CG ASP A 8 1.540 10.758 8.433 1.00 0.00 C ATOM 114 OD1 ASP A 8 0.849 11.710 8.001 1.00 0.00 O ATOM 115 OD2 ASP A 8 2.004 10.819 9.596 1.00 0.00 O ATOM 0 H ASP A 8 0.384 7.866 5.771 1.00 0.00 H new ATOM 0 HA ASP A 8 1.239 10.713 5.958 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.352 8.657 8.016 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.920 9.327 7.613 1.00 0.00 H new ATOM 120 N PRO A 9 2.503 9.714 3.873 1.00 0.00 N ATOM 121 CA PRO A 9 3.518 9.402 2.876 1.00 0.00 C ATOM 122 C PRO A 9 4.897 9.938 3.253 1.00 0.00 C ATOM 123 O PRO A 9 5.051 10.788 4.141 1.00 0.00 O ATOM 124 CB PRO A 9 3.027 10.009 1.561 1.00 0.00 C ATOM 125 CG PRO A 9 1.954 11.021 1.945 1.00 0.00 C ATOM 126 CD PRO A 9 1.549 10.687 3.372 1.00 0.00 C ATOM 0 HA PRO A 9 3.647 8.323 2.796 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.844 10.490 1.024 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.622 9.240 0.903 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.337 12.039 1.877 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.099 10.956 1.272 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.552 11.583 3.992 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.537 10.283 3.400 1.00 0.00 H new ATOM 134 N ASN A 10 5.894 9.485 2.498 1.00 0.00 N ATOM 135 CA ASN A 10 7.212 10.088 2.389 1.00 0.00 C ATOM 136 C ASN A 10 7.460 10.522 0.948 1.00 0.00 C ATOM 137 O ASN A 10 6.549 10.526 0.112 1.00 0.00 O ATOM 138 CB ASN A 10 8.306 9.159 2.942 1.00 0.00 C ATOM 139 CG ASN A 10 8.595 7.901 2.132 1.00 0.00 C ATOM 140 OD1 ASN A 10 8.271 7.788 0.953 1.00 0.00 O ATOM 141 ND2 ASN A 10 9.242 6.951 2.780 1.00 0.00 N ATOM 0 H ASN A 10 5.797 8.650 1.921 1.00 0.00 H new ATOM 0 HA ASN A 10 7.252 10.983 3.011 1.00 0.00 H new ATOM 0 HB2 ASN A 10 9.230 9.731 3.027 1.00 0.00 H new ATOM 0 HB3 ASN A 10 8.023 8.859 3.951 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.490 6.085 2.301 1.00 0.00 H new ATOM 0 HD22 ASN A 10 9.494 7.082 3.760 1.00 0.00 H new ATOM 148 N THR A 11 8.682 10.957 0.659 1.00 0.00 N ATOM 149 CA THR A 11 9.090 11.528 -0.613 1.00 0.00 C ATOM 150 C THR A 11 9.306 10.473 -1.714 1.00 0.00 C ATOM 151 O THR A 11 9.808 10.816 -2.792 1.00 0.00 O ATOM 152 CB THR A 11 10.296 12.439 -0.357 1.00 0.00 C ATOM 153 OG1 THR A 11 11.291 11.785 0.402 1.00 0.00 O ATOM 154 CG2 THR A 11 9.875 13.668 0.457 1.00 0.00 C ATOM 0 H THR A 11 9.445 10.918 1.335 1.00 0.00 H new ATOM 0 HA THR A 11 8.282 12.133 -1.023 1.00 0.00 H new ATOM 0 HB THR A 11 10.684 12.717 -1.337 1.00 0.00 H new ATOM 0 HG1 THR A 11 12.046 12.393 0.545 1.00 0.00 H new ATOM 0 HG21 THR A 11 10.743 14.304 0.630 1.00 0.00 H new ATOM 0 HG22 THR A 11 9.119 14.227 -0.094 1.00 0.00 H new ATOM 0 HG23 THR A 11 9.464 13.347 1.414 1.00 0.00 H new ATOM 162 N ASN A 12 8.928 9.206 -1.491 1.00 0.00 N ATOM 163 CA ASN A 12 8.853 8.191 -2.538 1.00 0.00 C ATOM 164 C ASN A 12 7.419 8.029 -3.061 1.00 0.00 C ATOM 165 O ASN A 12 7.246 7.584 -4.199 1.00 0.00 O ATOM 166 CB ASN A 12 9.410 6.845 -2.036 1.00 0.00 C ATOM 167 CG ASN A 12 9.970 6.014 -3.184 1.00 0.00 C ATOM 168 OD1 ASN A 12 11.166 6.060 -3.462 1.00 0.00 O ATOM 169 ND2 ASN A 12 9.157 5.265 -3.901 1.00 0.00 N ATOM 0 H ASN A 12 8.664 8.859 -0.569 1.00 0.00 H new ATOM 0 HA ASN A 12 9.471 8.528 -3.370 1.00 0.00 H new ATOM 0 HB2 ASN A 12 10.193 7.025 -1.299 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.620 6.288 -1.532 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.521 4.724 -4.686 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.164 5.226 -3.671 1.00 0.00 H new ATOM 176 N CYS A 13 6.391 8.378 -2.268 1.00 0.00 N ATOM 177 CA CYS A 13 4.987 8.295 -2.671 1.00 0.00 C ATOM 178 C CYS A 13 4.676 9.286 -3.810 1.00 0.00 C ATOM 179 O CYS A 13 5.387 10.276 -3.975 1.00 0.00 O ATOM 180 CB CYS A 13 4.113 8.514 -1.426 1.00 0.00 C ATOM 181 SG CYS A 13 2.322 8.492 -1.699 1.00 0.00 S ATOM 0 H CYS A 13 6.519 8.729 -1.319 1.00 0.00 H new ATOM 0 HA CYS A 13 4.765 7.308 -3.077 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.358 7.744 -0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.381 9.473 -0.982 1.00 0.00 H new ATOM 0 HG CYS A 13 1.786 9.541 -1.149 1.00 0.00 H new ATOM 186 N ASP A 14 3.620 9.025 -4.594 1.00 0.00 N ATOM 187 CA ASP A 14 3.281 9.758 -5.824 1.00 0.00 C ATOM 188 C ASP A 14 1.768 9.896 -5.984 1.00 0.00 C ATOM 189 O ASP A 14 1.248 10.982 -6.240 1.00 0.00 O ATOM 190 CB ASP A 14 3.842 8.984 -7.022 1.00 0.00 C ATOM 191 CG ASP A 14 3.540 9.620 -8.383 1.00 0.00 C ATOM 192 OD1 ASP A 14 3.626 10.853 -8.571 1.00 0.00 O ATOM 193 OD2 ASP A 14 3.327 8.841 -9.340 1.00 0.00 O ATOM 0 H ASP A 14 2.959 8.277 -4.385 1.00 0.00 H new ATOM 0 HA ASP A 14 3.712 10.757 -5.769 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.922 8.895 -6.908 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.435 7.973 -7.009 1.00 0.00 H new ATOM 198 N TYR A 15 1.039 8.791 -5.813 1.00 0.00 N ATOM 199 CA TYR A 15 -0.410 8.814 -5.687 1.00 0.00 C ATOM 200 C TYR A 15 -0.795 9.527 -4.410 1.00 0.00 C ATOM 201 O TYR A 15 -0.177 9.323 -3.365 1.00 0.00 O ATOM 202 CB TYR A 15 -0.962 7.394 -5.665 1.00 0.00 C ATOM 203 CG TYR A 15 -1.022 6.805 -7.040 1.00 0.00 C ATOM 204 CD1 TYR A 15 -1.996 7.272 -7.936 1.00 0.00 C ATOM 205 CD2 TYR A 15 -0.059 5.869 -7.442 1.00 0.00 C ATOM 206 CE1 TYR A 15 -2.002 6.820 -9.259 1.00 0.00 C ATOM 207 CE2 TYR A 15 -0.058 5.411 -8.772 1.00 0.00 C ATOM 208 CZ TYR A 15 -1.030 5.893 -9.687 1.00 0.00 C ATOM 209 OH TYR A 15 -1.031 5.529 -10.996 1.00 0.00 O ATOM 0 H TYR A 15 1.443 7.856 -5.759 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.830 9.342 -6.543 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.336 6.769 -5.028 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.960 7.398 -5.226 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.741 7.980 -7.604 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.674 5.504 -6.738 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.749 7.180 -9.951 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.681 4.694 -9.096 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.213 4.569 -11.068 1.00 0.00 H new ATOM 219 N THR A 16 -1.861 10.312 -4.488 1.00 0.00 N ATOM 220 CA THR A 16 -2.279 11.189 -3.414 1.00 0.00 C ATOM 221 C THR A 16 -3.700 10.853 -2.923 1.00 0.00 C ATOM 222 O THR A 16 -4.372 11.714 -2.347 1.00 0.00 O ATOM 223 CB THR A 16 -2.005 12.648 -3.837 1.00 0.00 C ATOM 224 OG1 THR A 16 -2.401 12.902 -5.173 1.00 0.00 O ATOM 225 CG2 THR A 16 -0.514 12.988 -3.722 1.00 0.00 C ATOM 0 H THR A 16 -2.463 10.355 -5.310 1.00 0.00 H new ATOM 0 HA THR A 16 -1.688 11.032 -2.512 1.00 0.00 H new ATOM 0 HB THR A 16 -2.592 13.268 -3.160 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.211 13.837 -5.398 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.352 14.022 -4.027 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.190 12.859 -2.689 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.061 12.325 -4.368 1.00 0.00 H new ATOM 233 N ASN A 17 -4.170 9.606 -3.101 1.00 0.00 N ATOM 234 CA ASN A 17 -5.352 9.125 -2.391 1.00 0.00 C ATOM 235 C ASN A 17 -5.240 7.683 -1.907 1.00 0.00 C ATOM 236 O ASN A 17 -4.570 6.832 -2.498 1.00 0.00 O ATOM 237 CB ASN A 17 -6.652 9.279 -3.177 1.00 0.00 C ATOM 238 CG ASN A 17 -6.750 8.260 -4.284 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.402 7.236 -4.146 1.00 0.00 O ATOM 240 ND2 ASN A 17 -6.059 8.520 -5.365 1.00 0.00 N ATOM 0 H ASN A 17 -3.747 8.922 -3.728 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.392 9.781 -1.521 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.502 9.169 -2.503 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.707 10.283 -3.598 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.050 7.854 -6.137 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.529 9.389 -5.435 1.00 0.00 H new ATOM 247 N SER A 18 -6.017 7.424 -0.856 1.00 0.00 N ATOM 248 CA SER A 18 -6.071 6.187 -0.085 1.00 0.00 C ATOM 249 C SER A 18 -6.646 4.986 -0.860 1.00 0.00 C ATOM 250 O SER A 18 -6.624 3.885 -0.314 1.00 0.00 O ATOM 251 CB SER A 18 -6.839 6.458 1.235 1.00 0.00 C ATOM 252 OG SER A 18 -8.008 7.220 0.984 1.00 0.00 O ATOM 0 H SER A 18 -6.669 8.122 -0.498 1.00 0.00 H new ATOM 0 HA SER A 18 -5.047 5.887 0.137 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.109 5.513 1.706 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.194 6.990 1.935 1.00 0.00 H new ATOM 0 HG SER A 18 -8.481 7.380 1.827 1.00 0.00 H new ATOM 258 N GLN A 19 -7.152 5.152 -2.092 1.00 0.00 N ATOM 259 CA GLN A 19 -7.598 4.049 -2.945 1.00 0.00 C ATOM 260 C GLN A 19 -6.497 3.700 -3.937 1.00 0.00 C ATOM 261 O GLN A 19 -6.041 2.562 -3.934 1.00 0.00 O ATOM 262 CB GLN A 19 -8.915 4.398 -3.672 1.00 0.00 C ATOM 263 CG GLN A 19 -9.467 3.273 -4.568 1.00 0.00 C ATOM 264 CD GLN A 19 -10.189 2.202 -3.761 1.00 0.00 C ATOM 265 OE1 GLN A 19 -11.242 2.474 -3.189 1.00 0.00 O ATOM 266 NE2 GLN A 19 -9.677 0.986 -3.720 1.00 0.00 N ATOM 0 H GLN A 19 -7.263 6.069 -2.525 1.00 0.00 H new ATOM 0 HA GLN A 19 -7.801 3.180 -2.320 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -9.669 4.656 -2.928 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.754 5.286 -4.283 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.152 3.697 -5.302 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.647 2.817 -5.124 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.801 0.785 -4.203 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.157 0.248 -3.205 1.00 0.00 H new ATOM 275 N ASP A 20 -6.074 4.640 -4.786 1.00 0.00 N ATOM 276 CA ASP A 20 -5.136 4.356 -5.867 1.00 0.00 C ATOM 277 C ASP A 20 -3.825 3.855 -5.281 1.00 0.00 C ATOM 278 O ASP A 20 -3.371 2.768 -5.630 1.00 0.00 O ATOM 279 CB ASP A 20 -4.876 5.599 -6.722 1.00 0.00 C ATOM 280 CG ASP A 20 -5.958 5.863 -7.766 1.00 0.00 C ATOM 281 OD1 ASP A 20 -5.877 5.313 -8.889 1.00 0.00 O ATOM 282 OD2 ASP A 20 -6.844 6.715 -7.520 1.00 0.00 O ATOM 0 H ASP A 20 -6.372 5.614 -4.741 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.575 3.591 -6.508 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.794 6.468 -6.069 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.916 5.488 -7.226 1.00 0.00 H new ATOM 287 N ALA A 21 -3.211 4.615 -4.364 1.00 0.00 N ATOM 288 CA ALA A 21 -1.909 4.236 -3.832 1.00 0.00 C ATOM 289 C ALA A 21 -1.986 2.899 -3.101 1.00 0.00 C ATOM 290 O ALA A 21 -1.028 2.123 -3.165 1.00 0.00 O ATOM 291 CB ALA A 21 -1.386 5.293 -2.861 1.00 0.00 C ATOM 0 H ALA A 21 -3.593 5.481 -3.984 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.229 4.150 -4.679 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.413 4.986 -2.478 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.287 6.247 -3.380 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.084 5.402 -2.031 1.00 0.00 H new ATOM 297 N TRP A 22 -3.102 2.647 -2.401 1.00 0.00 N ATOM 298 CA TRP A 22 -3.351 1.384 -1.743 1.00 0.00 C ATOM 299 C TRP A 22 -3.344 0.302 -2.818 1.00 0.00 C ATOM 300 O TRP A 22 -2.420 -0.504 -2.848 1.00 0.00 O ATOM 301 CB TRP A 22 -4.684 1.457 -0.989 1.00 0.00 C ATOM 302 CG TRP A 22 -5.235 0.163 -0.490 1.00 0.00 C ATOM 303 CD1 TRP A 22 -6.055 -0.658 -1.179 1.00 0.00 C ATOM 304 CD2 TRP A 22 -5.057 -0.451 0.814 1.00 0.00 C ATOM 305 NE1 TRP A 22 -6.397 -1.733 -0.389 1.00 0.00 N ATOM 306 CE2 TRP A 22 -5.837 -1.641 0.864 1.00 0.00 C ATOM 307 CE3 TRP A 22 -4.336 -0.096 1.967 1.00 0.00 C ATOM 308 CZ2 TRP A 22 -5.904 -2.444 2.010 1.00 0.00 C ATOM 309 CZ3 TRP A 22 -4.459 -0.844 3.149 1.00 0.00 C ATOM 310 CH2 TRP A 22 -5.209 -2.029 3.154 1.00 0.00 C ATOM 0 H TRP A 22 -3.853 3.327 -2.283 1.00 0.00 H new ATOM 0 HA TRP A 22 -2.585 1.150 -1.004 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -4.559 2.126 -0.138 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -5.424 1.913 -1.647 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -6.391 -0.497 -2.193 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -6.992 -2.503 -0.695 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.680 0.762 1.944 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -6.477 -3.360 2.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.976 -0.507 4.054 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -5.252 -2.629 4.051 1.00 0.00 H new ATOM 321 N ASP A 23 -4.335 0.306 -3.719 1.00 0.00 N ATOM 322 CA ASP A 23 -4.608 -0.712 -4.742 1.00 0.00 C ATOM 323 C ASP A 23 -3.310 -1.098 -5.442 1.00 0.00 C ATOM 324 O ASP A 23 -2.954 -2.281 -5.479 1.00 0.00 O ATOM 325 CB ASP A 23 -5.669 -0.209 -5.745 1.00 0.00 C ATOM 326 CG ASP A 23 -7.128 -0.436 -5.288 1.00 0.00 C ATOM 327 OD1 ASP A 23 -7.383 -1.090 -4.252 1.00 0.00 O ATOM 328 OD2 ASP A 23 -8.065 0.079 -5.946 1.00 0.00 O ATOM 0 H ASP A 23 -5.011 1.069 -3.755 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.015 -1.602 -4.263 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.515 0.856 -5.916 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.517 -0.711 -6.701 1.00 0.00 H new ATOM 333 N TYR A 24 -2.568 -0.098 -5.919 1.00 0.00 N ATOM 334 CA TYR A 24 -1.271 -0.260 -6.556 1.00 0.00 C ATOM 335 C TYR A 24 -0.313 -1.054 -5.657 1.00 0.00 C ATOM 336 O TYR A 24 0.192 -2.100 -6.070 1.00 0.00 O ATOM 337 CB TYR A 24 -0.708 1.124 -6.925 1.00 0.00 C ATOM 338 CG TYR A 24 -1.212 1.674 -8.253 1.00 0.00 C ATOM 339 CD1 TYR A 24 -2.588 1.847 -8.500 1.00 0.00 C ATOM 340 CD2 TYR A 24 -0.290 1.990 -9.268 1.00 0.00 C ATOM 341 CE1 TYR A 24 -3.039 2.312 -9.745 1.00 0.00 C ATOM 342 CE2 TYR A 24 -0.732 2.408 -10.534 1.00 0.00 C ATOM 343 CZ TYR A 24 -2.112 2.574 -10.776 1.00 0.00 C ATOM 344 OH TYR A 24 -2.540 3.009 -11.991 1.00 0.00 O ATOM 0 H TYR A 24 -2.867 0.876 -5.869 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.386 -0.837 -7.473 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.962 1.829 -6.134 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.380 1.063 -6.960 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.303 1.619 -7.723 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.769 1.910 -9.071 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.094 2.469 -9.914 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.017 2.602 -11.320 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.769 3.140 -12.582 1.00 0.00 H new ATOM 354 N CYS A 25 -0.091 -0.602 -4.420 1.00 0.00 N ATOM 355 CA CYS A 25 0.778 -1.282 -3.460 1.00 0.00 C ATOM 356 C CYS A 25 0.332 -2.713 -3.170 1.00 0.00 C ATOM 357 O CYS A 25 1.168 -3.608 -3.022 1.00 0.00 O ATOM 358 CB CYS A 25 0.891 -0.465 -2.174 1.00 0.00 C ATOM 359 SG CYS A 25 1.807 -1.334 -0.879 1.00 0.00 S ATOM 0 H CYS A 25 -0.513 0.252 -4.055 1.00 0.00 H new ATOM 0 HA CYS A 25 1.765 -1.358 -3.916 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.385 0.482 -2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.108 -0.227 -1.810 1.00 0.00 H new ATOM 0 HG CYS A 25 1.945 -2.584 -1.209 1.00 0.00 H new ATOM 364 N THR A 26 -0.975 -2.955 -3.116 1.00 0.00 N ATOM 365 CA THR A 26 -1.518 -4.285 -2.878 1.00 0.00 C ATOM 366 C THR A 26 -1.260 -5.235 -4.081 1.00 0.00 C ATOM 367 O THR A 26 -1.536 -6.435 -4.014 1.00 0.00 O ATOM 368 CB THR A 26 -2.980 -4.160 -2.416 1.00 0.00 C ATOM 369 OG1 THR A 26 -3.858 -4.021 -3.504 1.00 0.00 O ATOM 370 CG2 THR A 26 -3.289 -3.021 -1.438 1.00 0.00 C ATOM 0 H THR A 26 -1.686 -2.233 -3.236 1.00 0.00 H new ATOM 0 HA THR A 26 -0.990 -4.777 -2.061 1.00 0.00 H new ATOM 0 HB THR A 26 -3.132 -5.096 -1.879 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.469 -3.408 -4.162 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.349 -3.035 -1.186 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.699 -3.150 -0.531 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.039 -2.066 -1.901 1.00 0.00 H new ATOM 378 N ASN A 27 -0.692 -4.706 -5.181 1.00 0.00 N ATOM 379 CA ASN A 27 -0.515 -5.286 -6.517 1.00 0.00 C ATOM 380 C ASN A 27 -1.848 -5.646 -7.185 1.00 0.00 C ATOM 381 O ASN A 27 -1.891 -6.434 -8.130 1.00 0.00 O ATOM 382 CB ASN A 27 0.437 -6.488 -6.521 1.00 0.00 C ATOM 383 CG ASN A 27 0.935 -6.782 -7.932 1.00 0.00 C ATOM 384 OD1 ASN A 27 1.630 -5.974 -8.530 1.00 0.00 O ATOM 385 ND2 ASN A 27 0.652 -7.948 -8.488 1.00 0.00 N ATOM 0 H ASN A 27 -0.307 -3.762 -5.147 1.00 0.00 H new ATOM 0 HA ASN A 27 -0.050 -4.500 -7.113 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.285 -6.288 -5.866 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -0.075 -7.364 -6.122 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.014 -8.172 -9.415 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.072 -8.623 -7.990 1.00 0.00 H new ATOM 392 N TYR A 28 -2.952 -5.073 -6.707 1.00 0.00 N ATOM 393 CA TYR A 28 -4.233 -5.089 -7.403 1.00 0.00 C ATOM 394 C TYR A 28 -4.012 -4.528 -8.812 1.00 0.00 C ATOM 395 O TYR A 28 -4.476 -5.097 -9.797 1.00 0.00 O ATOM 396 CB TYR A 28 -5.182 -4.221 -6.577 1.00 0.00 C ATOM 397 CG TYR A 28 -6.663 -4.260 -6.834 1.00 0.00 C ATOM 398 CD1 TYR A 28 -7.449 -5.312 -6.327 1.00 0.00 C ATOM 399 CD2 TYR A 28 -7.269 -3.108 -7.351 1.00 0.00 C ATOM 400 CE1 TYR A 28 -8.849 -5.181 -6.290 1.00 0.00 C ATOM 401 CE2 TYR A 28 -8.658 -2.982 -7.354 1.00 0.00 C ATOM 402 CZ TYR A 28 -9.453 -3.995 -6.780 1.00 0.00 C ATOM 403 OH TYR A 28 -10.777 -3.752 -6.595 1.00 0.00 O ATOM 0 H TYR A 28 -2.980 -4.579 -5.815 1.00 0.00 H new ATOM 0 HA TYR A 28 -4.658 -6.087 -7.507 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.029 -4.482 -5.530 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.861 -3.186 -6.698 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.979 -6.216 -5.968 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.657 -2.312 -7.750 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.460 -5.978 -5.891 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -9.123 -2.112 -7.794 1.00 0.00 H new ATOM 0 HH TYR A 28 -11.011 -2.890 -6.998 1.00 0.00 H new ATOM 413 N ILE A 29 -3.210 -3.466 -8.909 1.00 0.00 N ATOM 414 CA ILE A 29 -2.809 -2.807 -10.136 1.00 0.00 C ATOM 415 C ILE A 29 -1.287 -2.954 -10.207 1.00 0.00 C ATOM 416 O ILE A 29 -0.559 -2.426 -9.360 1.00 0.00 O ATOM 417 CB ILE A 29 -3.328 -1.359 -10.146 1.00 0.00 C ATOM 418 CG1 ILE A 29 -4.863 -1.307 -9.952 1.00 0.00 C ATOM 419 CG2 ILE A 29 -2.920 -0.645 -11.439 1.00 0.00 C ATOM 420 CD1 ILE A 29 -5.719 -1.891 -11.087 1.00 0.00 C ATOM 0 H ILE A 29 -2.805 -3.025 -8.083 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.239 -3.249 -11.034 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.870 -0.837 -9.306 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.109 -1.838 -9.032 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.153 -0.266 -9.807 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.298 0.377 -11.425 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.833 -0.629 -11.519 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.339 -1.174 -12.295 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.775 -1.796 -10.833 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.518 -1.348 -12.011 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.472 -2.944 -11.224 1.00 0.00 H new ATOM 432 N VAL A 30 -0.819 -3.758 -11.162 1.00 0.00 N ATOM 433 CA VAL A 30 0.593 -4.047 -11.343 1.00 0.00 C ATOM 434 C VAL A 30 1.328 -2.761 -11.717 1.00 0.00 C ATOM 435 O VAL A 30 1.009 -2.117 -12.719 1.00 0.00 O ATOM 436 CB VAL A 30 0.812 -5.142 -12.399 1.00 0.00 C ATOM 437 CG1 VAL A 30 0.729 -6.515 -11.737 1.00 0.00 C ATOM 438 CG2 VAL A 30 -0.138 -5.080 -13.605 1.00 0.00 C ATOM 0 H VAL A 30 -1.422 -4.230 -11.837 1.00 0.00 H new ATOM 0 HA VAL A 30 0.998 -4.428 -10.405 1.00 0.00 H new ATOM 0 HB VAL A 30 1.806 -4.963 -12.809 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.884 -7.291 -12.487 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.497 -6.595 -10.968 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.254 -6.641 -11.283 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.095 -5.892 -14.294 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.168 -5.179 -13.262 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.016 -4.125 -14.116 1.00 0.00 H new ATOM 448 N ASN A 31 2.317 -2.385 -10.912 1.00 0.00 N ATOM 449 CA ASN A 31 3.076 -1.140 -11.070 1.00 0.00 C ATOM 450 C ASN A 31 4.514 -1.227 -10.536 1.00 0.00 C ATOM 451 O ASN A 31 5.247 -0.239 -10.582 1.00 0.00 O ATOM 452 CB ASN A 31 2.325 0.012 -10.391 1.00 0.00 C ATOM 453 CG ASN A 31 2.559 0.007 -8.891 1.00 0.00 C ATOM 454 OD1 ASN A 31 3.310 0.841 -8.385 1.00 0.00 O ATOM 455 ND2 ASN A 31 1.943 -0.934 -8.188 1.00 0.00 N ATOM 0 H ASN A 31 2.622 -2.944 -10.116 1.00 0.00 H new ATOM 0 HA ASN A 31 3.161 -0.956 -12.141 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.654 0.963 -10.811 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.258 -0.074 -10.596 1.00 0.00 H new ATOM 0 HD21 ASN A 31 2.082 -0.990 -7.179 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.330 -1.602 -8.656 1.00 0.00 H new ATOM 462 N SER A 32 4.938 -2.398 -10.053 1.00 0.00 N ATOM 463 CA SER A 32 6.300 -2.710 -9.640 1.00 0.00 C ATOM 464 C SER A 32 6.796 -1.910 -8.429 1.00 0.00 C ATOM 465 O SER A 32 8.005 -1.747 -8.261 1.00 0.00 O ATOM 466 CB SER A 32 7.231 -2.653 -10.859 1.00 0.00 C ATOM 467 OG SER A 32 6.789 -3.587 -11.824 1.00 0.00 O ATOM 0 H SER A 32 4.306 -3.190 -9.935 1.00 0.00 H new ATOM 0 HA SER A 32 6.306 -3.731 -9.259 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.235 -1.649 -11.282 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.255 -2.877 -10.561 1.00 0.00 H new ATOM 0 HG SER A 32 7.379 -3.554 -12.606 1.00 0.00 H new ATOM 473 N SER A 33 5.903 -1.500 -7.529 1.00 0.00 N ATOM 474 CA SER A 33 6.245 -0.943 -6.218 1.00 0.00 C ATOM 475 C SER A 33 5.317 -1.546 -5.157 1.00 0.00 C ATOM 476 O SER A 33 4.807 -0.873 -4.269 1.00 0.00 O ATOM 477 CB SER A 33 6.118 0.569 -6.315 1.00 0.00 C ATOM 478 OG SER A 33 6.957 1.253 -5.407 1.00 0.00 O ATOM 0 H SER A 33 4.897 -1.546 -7.694 1.00 0.00 H new ATOM 0 HA SER A 33 7.265 -1.187 -5.923 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.358 0.884 -7.331 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.082 0.854 -6.129 1.00 0.00 H new ATOM 0 HG SER A 33 6.836 2.220 -5.514 1.00 0.00 H new ATOM 484 N CYS A 34 4.964 -2.806 -5.337 1.00 0.00 N ATOM 485 CA CYS A 34 4.086 -3.560 -4.462 1.00 0.00 C ATOM 486 C CYS A 34 4.914 -4.365 -3.456 1.00 0.00 C ATOM 487 O CYS A 34 5.915 -4.977 -3.834 1.00 0.00 O ATOM 488 CB CYS A 34 3.228 -4.464 -5.345 1.00 0.00 C ATOM 489 SG CYS A 34 4.129 -5.339 -6.663 1.00 0.00 S ATOM 0 H CYS A 34 5.296 -3.354 -6.131 1.00 0.00 H new ATOM 0 HA CYS A 34 3.441 -2.900 -3.883 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.735 -5.202 -4.712 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.443 -3.861 -5.802 1.00 0.00 H new ATOM 0 HG CYS A 34 3.292 -5.718 -7.583 1.00 0.00 H new ATOM 494 N GLY A 35 4.469 -4.415 -2.197 1.00 0.00 N ATOM 495 CA GLY A 35 5.185 -5.005 -1.078 1.00 0.00 C ATOM 496 C GLY A 35 5.233 -4.041 0.107 1.00 0.00 C ATOM 497 O GLY A 35 4.668 -2.947 0.057 1.00 0.00 O ATOM 0 H GLY A 35 3.565 -4.029 -1.926 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.698 -5.933 -0.778 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.199 -5.262 -1.384 1.00 0.00 H new ATOM 501 N GLU A 36 5.827 -4.472 1.229 1.00 0.00 N ATOM 502 CA GLU A 36 5.721 -3.729 2.495 1.00 0.00 C ATOM 503 C GLU A 36 6.353 -2.336 2.445 1.00 0.00 C ATOM 504 O GLU A 36 5.895 -1.429 3.133 1.00 0.00 O ATOM 505 CB GLU A 36 6.301 -4.532 3.658 1.00 0.00 C ATOM 506 CG GLU A 36 7.828 -4.615 3.756 1.00 0.00 C ATOM 507 CD GLU A 36 8.206 -5.579 4.880 1.00 0.00 C ATOM 508 OE1 GLU A 36 7.916 -6.790 4.746 1.00 0.00 O ATOM 509 OE2 GLU A 36 8.680 -5.119 5.945 1.00 0.00 O ATOM 0 H GLU A 36 6.383 -5.325 1.287 1.00 0.00 H new ATOM 0 HA GLU A 36 4.653 -3.580 2.657 1.00 0.00 H new ATOM 0 HB2 GLU A 36 5.925 -4.102 4.587 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.910 -5.548 3.596 1.00 0.00 H new ATOM 0 HG2 GLU A 36 8.247 -4.958 2.810 1.00 0.00 H new ATOM 0 HG3 GLU A 36 8.246 -3.628 3.951 1.00 0.00 H new ATOM 516 N ILE A 37 7.377 -2.163 1.617 1.00 0.00 N ATOM 517 CA ILE A 37 8.111 -0.917 1.420 1.00 0.00 C ATOM 518 C ILE A 37 7.144 0.193 1.003 1.00 0.00 C ATOM 519 O ILE A 37 7.155 1.273 1.586 1.00 0.00 O ATOM 520 CB ILE A 37 9.233 -1.178 0.401 1.00 0.00 C ATOM 521 CG1 ILE A 37 10.237 -2.140 1.075 1.00 0.00 C ATOM 522 CG2 ILE A 37 9.920 0.113 -0.078 1.00 0.00 C ATOM 523 CD1 ILE A 37 11.496 -2.378 0.258 1.00 0.00 C ATOM 0 H ILE A 37 7.735 -2.922 1.038 1.00 0.00 H new ATOM 0 HA ILE A 37 8.579 -0.573 2.343 1.00 0.00 H new ATOM 0 HB ILE A 37 8.813 -1.621 -0.502 1.00 0.00 H new ATOM 0 HG12 ILE A 37 10.517 -1.736 2.048 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.746 -3.096 1.256 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.702 -0.136 -0.795 1.00 0.00 H new ATOM 0 HG22 ILE A 37 9.184 0.762 -0.554 1.00 0.00 H new ATOM 0 HG23 ILE A 37 10.361 0.629 0.775 1.00 0.00 H new ATOM 0 HD11 ILE A 37 12.153 -3.063 0.794 1.00 0.00 H new ATOM 0 HD12 ILE A 37 11.228 -2.811 -0.706 1.00 0.00 H new ATOM 0 HD13 ILE A 37 12.011 -1.431 0.099 1.00 0.00 H new ATOM 535 N CYS A 38 6.277 -0.057 0.020 1.00 0.00 N ATOM 536 CA CYS A 38 5.375 0.985 -0.441 1.00 0.00 C ATOM 537 C CYS A 38 4.306 1.289 0.606 1.00 0.00 C ATOM 538 O CYS A 38 3.925 2.447 0.753 1.00 0.00 O ATOM 539 CB CYS A 38 4.775 0.581 -1.773 1.00 0.00 C ATOM 540 SG CYS A 38 4.040 1.935 -2.725 1.00 0.00 S ATOM 0 H CYS A 38 6.185 -0.953 -0.459 1.00 0.00 H new ATOM 0 HA CYS A 38 5.935 1.909 -0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.552 0.112 -2.377 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.010 -0.175 -1.595 1.00 0.00 H new ATOM 0 HG CYS A 38 3.820 2.948 -1.940 1.00 0.00 H new ATOM 545 N CYS A 39 3.874 0.288 1.385 1.00 0.00 N ATOM 546 CA CYS A 39 3.055 0.507 2.565 1.00 0.00 C ATOM 547 C CYS A 39 3.754 1.503 3.489 1.00 0.00 C ATOM 548 O CYS A 39 3.186 2.535 3.820 1.00 0.00 O ATOM 549 CB CYS A 39 2.791 -0.810 3.295 1.00 0.00 C ATOM 550 SG CYS A 39 2.228 -2.237 2.341 1.00 0.00 S ATOM 0 H CYS A 39 4.087 -0.693 1.207 1.00 0.00 H new ATOM 0 HA CYS A 39 2.092 0.916 2.258 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.712 -1.096 3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.047 -0.616 4.068 1.00 0.00 H new ATOM 0 HG CYS A 39 2.385 -2.000 1.072 1.00 0.00 H new ATOM 555 N ASN A 40 4.999 1.203 3.861 1.00 0.00 N ATOM 556 CA ASN A 40 5.854 1.995 4.741 1.00 0.00 C ATOM 557 C ASN A 40 6.041 3.432 4.233 1.00 0.00 C ATOM 558 O ASN A 40 6.306 4.341 5.024 1.00 0.00 O ATOM 559 CB ASN A 40 7.224 1.283 4.839 1.00 0.00 C ATOM 560 CG ASN A 40 7.410 0.378 6.043 1.00 0.00 C ATOM 561 OD1 ASN A 40 8.533 0.173 6.502 1.00 0.00 O ATOM 562 ND2 ASN A 40 6.363 -0.251 6.539 1.00 0.00 N ATOM 0 H ASN A 40 5.462 0.354 3.538 1.00 0.00 H new ATOM 0 HA ASN A 40 5.380 2.070 5.719 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.370 0.690 3.936 1.00 0.00 H new ATOM 0 HB3 ASN A 40 8.007 2.041 4.853 1.00 0.00 H new ATOM 0 HD21 ASN A 40 6.482 -0.911 7.307 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.434 -0.077 6.155 1.00 0.00 H new ATOM 569 N ASP A 41 5.944 3.641 2.919 1.00 0.00 N ATOM 570 CA ASP A 41 6.323 4.880 2.242 1.00 0.00 C ATOM 571 C ASP A 41 5.110 5.722 1.834 1.00 0.00 C ATOM 572 O ASP A 41 5.274 6.884 1.455 1.00 0.00 O ATOM 573 CB ASP A 41 7.190 4.534 1.019 1.00 0.00 C ATOM 574 CG ASP A 41 8.614 4.104 1.374 1.00 0.00 C ATOM 575 OD1 ASP A 41 9.016 4.096 2.563 1.00 0.00 O ATOM 576 OD2 ASP A 41 9.391 3.801 0.443 1.00 0.00 O ATOM 0 H ASP A 41 5.589 2.931 2.278 1.00 0.00 H new ATOM 0 HA ASP A 41 6.893 5.491 2.941 1.00 0.00 H new ATOM 0 HB2 ASP A 41 6.708 3.733 0.458 1.00 0.00 H new ATOM 0 HB3 ASP A 41 7.236 5.401 0.361 1.00 0.00 H new ATOM 581 N CYS A 42 3.890 5.180 1.930 1.00 0.00 N ATOM 582 CA CYS A 42 2.653 5.904 1.632 1.00 0.00 C ATOM 583 C CYS A 42 1.672 5.907 2.809 1.00 0.00 C ATOM 584 O CYS A 42 0.724 6.691 2.803 1.00 0.00 O ATOM 585 CB CYS A 42 1.984 5.363 0.368 1.00 0.00 C ATOM 586 SG CYS A 42 3.078 5.200 -1.081 1.00 0.00 S ATOM 0 H CYS A 42 3.735 4.215 2.220 1.00 0.00 H new ATOM 0 HA CYS A 42 2.938 6.941 1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.557 4.386 0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.155 6.020 0.105 1.00 0.00 H new ATOM 0 HG CYS A 42 2.975 6.261 -1.824 1.00 0.00 H new ATOM 591 N PHE A 43 1.890 5.079 3.828 1.00 0.00 N ATOM 592 CA PHE A 43 1.058 4.937 5.008 1.00 0.00 C ATOM 593 C PHE A 43 1.998 4.926 6.221 1.00 0.00 C ATOM 594 O PHE A 43 3.151 4.510 6.106 1.00 0.00 O ATOM 595 CB PHE A 43 0.235 3.633 4.885 1.00 0.00 C ATOM 596 CG PHE A 43 -0.790 3.617 3.752 1.00 0.00 C ATOM 597 CD1 PHE A 43 -0.454 3.266 2.427 1.00 0.00 C ATOM 598 CD2 PHE A 43 -2.119 3.963 4.031 1.00 0.00 C ATOM 599 CE1 PHE A 43 -1.419 3.293 1.400 1.00 0.00 C ATOM 600 CE2 PHE A 43 -3.072 4.063 3.004 1.00 0.00 C ATOM 601 CZ PHE A 43 -2.726 3.727 1.685 1.00 0.00 C ATOM 0 H PHE A 43 2.698 4.457 3.848 1.00 0.00 H new ATOM 0 HA PHE A 43 0.347 5.755 5.119 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.923 2.800 4.743 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.285 3.460 5.827 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.559 2.972 2.196 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.415 4.156 5.052 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.156 2.982 0.400 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -4.073 4.399 3.229 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.459 3.801 0.895 1.00 0.00 H new ATOM 611 N ASP A 44 1.520 5.330 7.406 1.00 0.00 N ATOM 612 CA ASP A 44 2.289 5.106 8.639 1.00 0.00 C ATOM 613 C ASP A 44 2.339 3.598 8.886 1.00 0.00 C ATOM 614 O ASP A 44 1.610 2.808 8.278 1.00 0.00 O ATOM 615 CB ASP A 44 1.652 5.819 9.845 1.00 0.00 C ATOM 616 CG ASP A 44 2.521 6.009 11.106 1.00 0.00 C ATOM 617 OD1 ASP A 44 3.638 5.450 11.215 1.00 0.00 O ATOM 618 OD2 ASP A 44 2.012 6.616 12.077 1.00 0.00 O ATOM 0 H ASP A 44 0.626 5.803 7.537 1.00 0.00 H new ATOM 0 HA ASP A 44 3.292 5.517 8.521 1.00 0.00 H new ATOM 0 HB2 ASP A 44 1.319 6.803 9.515 1.00 0.00 H new ATOM 0 HB3 ASP A 44 0.761 5.261 10.133 1.00 0.00 H new ATOM 623 N GLU A 45 3.154 3.182 9.838 1.00 0.00 N ATOM 624 CA GLU A 45 3.378 1.794 10.206 1.00 0.00 C ATOM 625 C GLU A 45 2.114 1.135 10.778 1.00 0.00 C ATOM 626 O GLU A 45 1.995 -0.092 10.786 1.00 0.00 O ATOM 627 CB GLU A 45 4.557 1.730 11.170 1.00 0.00 C ATOM 628 CG GLU A 45 5.161 0.324 11.245 1.00 0.00 C ATOM 629 CD GLU A 45 6.671 0.411 11.449 1.00 0.00 C ATOM 630 OE1 GLU A 45 7.379 0.819 10.504 1.00 0.00 O ATOM 631 OE2 GLU A 45 7.188 0.079 12.539 1.00 0.00 O ATOM 0 H GLU A 45 3.703 3.831 10.402 1.00 0.00 H new ATOM 0 HA GLU A 45 3.620 1.219 9.312 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.323 2.437 10.853 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.230 2.038 12.163 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.707 -0.232 12.065 1.00 0.00 H new ATOM 0 HG3 GLU A 45 4.941 -0.224 10.329 1.00 0.00 H new ATOM 638 N THR A 46 1.144 1.934 11.218 1.00 0.00 N ATOM 639 CA THR A 46 -0.164 1.456 11.644 1.00 0.00 C ATOM 640 C THR A 46 -0.984 1.045 10.417 1.00 0.00 C ATOM 641 O THR A 46 -1.332 -0.135 10.286 1.00 0.00 O ATOM 642 CB THR A 46 -0.825 2.524 12.525 1.00 0.00 C ATOM 643 OG1 THR A 46 0.008 2.754 13.650 1.00 0.00 O ATOM 644 CG2 THR A 46 -2.196 2.086 13.034 1.00 0.00 C ATOM 0 H THR A 46 1.249 2.946 11.289 1.00 0.00 H new ATOM 0 HA THR A 46 -0.083 0.560 12.259 1.00 0.00 H new ATOM 0 HB THR A 46 -0.956 3.422 11.921 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.399 3.436 14.224 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.624 2.875 13.653 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.854 1.893 12.187 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.091 1.177 13.627 1.00 0.00 H new ATOM 652 N GLY A 47 -1.237 1.979 9.491 1.00 0.00 N ATOM 653 CA GLY A 47 -1.976 1.704 8.259 1.00 0.00 C ATOM 654 C GLY A 47 -1.264 0.664 7.396 1.00 0.00 C ATOM 655 O GLY A 47 -1.914 -0.148 6.733 1.00 0.00 O ATOM 0 H GLY A 47 -0.933 2.949 9.579 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.977 1.349 8.506 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.096 2.627 7.692 1.00 0.00 H new ATOM 659 N THR A 48 0.069 0.632 7.462 1.00 0.00 N ATOM 660 CA THR A 48 0.893 -0.365 6.811 1.00 0.00 C ATOM 661 C THR A 48 0.380 -1.767 7.106 1.00 0.00 C ATOM 662 O THR A 48 0.253 -2.535 6.163 1.00 0.00 O ATOM 663 CB THR A 48 2.362 -0.194 7.238 1.00 0.00 C ATOM 664 OG1 THR A 48 2.945 0.919 6.602 1.00 0.00 O ATOM 665 CG2 THR A 48 3.258 -1.400 6.951 1.00 0.00 C ATOM 0 H THR A 48 0.610 1.320 7.985 1.00 0.00 H new ATOM 0 HA THR A 48 0.837 -0.222 5.732 1.00 0.00 H new ATOM 0 HB THR A 48 2.308 -0.065 8.319 1.00 0.00 H new ATOM 0 HG1 THR A 48 2.622 1.743 7.023 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.273 -1.187 7.286 1.00 0.00 H new ATOM 0 HG22 THR A 48 2.876 -2.272 7.482 1.00 0.00 H new ATOM 0 HG23 THR A 48 3.264 -1.602 5.880 1.00 0.00 H new ATOM 673 N GLY A 49 0.071 -2.135 8.352 1.00 0.00 N ATOM 674 CA GLY A 49 -0.255 -3.526 8.655 1.00 0.00 C ATOM 675 C GLY A 49 -1.494 -4.020 7.899 1.00 0.00 C ATOM 676 O GLY A 49 -1.606 -5.207 7.590 1.00 0.00 O ATOM 0 H GLY A 49 0.040 -1.502 9.151 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.596 -4.158 8.402 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.422 -3.631 9.727 1.00 0.00 H new ATOM 680 N ALA A 50 -2.420 -3.125 7.558 1.00 0.00 N ATOM 681 CA ALA A 50 -3.539 -3.424 6.679 1.00 0.00 C ATOM 682 C ALA A 50 -3.043 -3.672 5.257 1.00 0.00 C ATOM 683 O ALA A 50 -3.344 -4.707 4.661 1.00 0.00 O ATOM 684 CB ALA A 50 -4.515 -2.246 6.745 1.00 0.00 C ATOM 0 H ALA A 50 -2.410 -2.161 7.891 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.050 -4.333 6.997 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -5.367 -2.442 6.094 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.863 -2.119 7.770 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -4.011 -1.337 6.418 1.00 0.00 H new ATOM 690 N CYS A 51 -2.274 -2.729 4.712 1.00 0.00 N ATOM 691 CA CYS A 51 -1.848 -2.776 3.332 1.00 0.00 C ATOM 692 C CYS A 51 -0.900 -3.948 3.112 1.00 0.00 C ATOM 693 O CYS A 51 -0.964 -4.603 2.074 1.00 0.00 O ATOM 694 CB CYS A 51 -1.239 -1.438 2.932 1.00 0.00 C ATOM 695 SG CYS A 51 -1.095 -1.250 1.143 1.00 0.00 S ATOM 0 H CYS A 51 -1.934 -1.915 5.224 1.00 0.00 H new ATOM 0 HA CYS A 51 -2.708 -2.943 2.684 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.852 -0.630 3.331 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.252 -1.342 3.385 1.00 0.00 H new ATOM 0 HG CYS A 51 0.152 -1.365 0.794 1.00 0.00 H new ATOM 700 N ARG A 52 -0.085 -4.290 4.120 1.00 0.00 N ATOM 701 CA ARG A 52 0.779 -5.441 4.057 1.00 0.00 C ATOM 702 C ARG A 52 -0.055 -6.678 3.859 1.00 0.00 C ATOM 703 O ARG A 52 0.281 -7.405 2.945 1.00 0.00 O ATOM 704 CB ARG A 52 1.727 -5.624 5.243 1.00 0.00 C ATOM 705 CG ARG A 52 2.828 -4.563 5.297 1.00 0.00 C ATOM 706 CD ARG A 52 3.806 -4.738 6.471 1.00 0.00 C ATOM 707 NE ARG A 52 4.816 -5.800 6.286 1.00 0.00 N ATOM 708 CZ ARG A 52 5.531 -6.381 7.269 1.00 0.00 C ATOM 709 NH1 ARG A 52 5.329 -6.078 8.545 1.00 0.00 N ATOM 710 NH2 ARG A 52 6.456 -7.276 6.970 1.00 0.00 N ATOM 0 H ARG A 52 -0.018 -3.767 4.993 1.00 0.00 H new ATOM 0 HA ARG A 52 1.439 -5.265 3.207 1.00 0.00 H new ATOM 0 HB2 ARG A 52 1.153 -5.591 6.169 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.184 -6.612 5.187 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.389 -4.588 4.363 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.366 -3.578 5.365 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.321 -3.792 6.640 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.233 -4.954 7.373 1.00 0.00 H new ATOM 0 HE ARG A 52 4.987 -6.121 5.333 1.00 0.00 H new ATOM 0 HH11 ARG A 52 4.619 -5.391 8.800 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.883 -6.532 9.271 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.628 -7.526 5.996 1.00 0.00 H new ATOM 0 HH22 ARG A 52 6.998 -7.717 7.713 1.00 0.00 H new ATOM 724 N ALA A 53 -1.138 -6.909 4.613 1.00 0.00 N ATOM 725 CA ALA A 53 -1.993 -8.077 4.357 1.00 0.00 C ATOM 726 C ALA A 53 -2.397 -8.125 2.885 1.00 0.00 C ATOM 727 O ALA A 53 -2.210 -9.146 2.218 1.00 0.00 O ATOM 728 CB ALA A 53 -3.261 -8.092 5.213 1.00 0.00 C ATOM 0 H ALA A 53 -1.439 -6.318 5.388 1.00 0.00 H new ATOM 0 HA ALA A 53 -1.399 -8.951 4.624 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.849 -8.979 4.977 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -2.988 -8.108 6.268 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -3.851 -7.199 5.005 1.00 0.00 H new ATOM 734 N GLN A 54 -2.914 -7.005 2.375 1.00 0.00 N ATOM 735 CA GLN A 54 -3.365 -6.899 0.992 1.00 0.00 C ATOM 736 C GLN A 54 -2.216 -6.972 -0.038 1.00 0.00 C ATOM 737 O GLN A 54 -2.505 -7.115 -1.221 1.00 0.00 O ATOM 738 CB GLN A 54 -4.177 -5.605 0.837 1.00 0.00 C ATOM 739 CG GLN A 54 -5.297 -5.632 -0.223 1.00 0.00 C ATOM 740 CD GLN A 54 -6.435 -6.607 0.051 1.00 0.00 C ATOM 741 OE1 GLN A 54 -6.728 -6.969 1.187 1.00 0.00 O ATOM 742 NE2 GLN A 54 -7.128 -7.037 -0.986 1.00 0.00 N ATOM 0 H GLN A 54 -3.030 -6.146 2.913 1.00 0.00 H new ATOM 0 HA GLN A 54 -3.992 -7.764 0.776 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -4.623 -5.362 1.801 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.490 -4.796 0.590 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.714 -4.629 -0.311 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -4.854 -5.879 -1.188 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -6.879 -6.732 -1.927 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -7.912 -7.674 -0.847 1.00 0.00 H new ATOM 751 N ALA A 55 -0.939 -6.911 0.345 1.00 0.00 N ATOM 752 CA ALA A 55 0.205 -7.148 -0.540 1.00 0.00 C ATOM 753 C ALA A 55 0.938 -8.453 -0.191 1.00 0.00 C ATOM 754 O ALA A 55 1.827 -8.882 -0.918 1.00 0.00 O ATOM 755 CB ALA A 55 1.169 -5.955 -0.461 1.00 0.00 C ATOM 0 H ALA A 55 -0.664 -6.690 1.302 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.169 -7.251 -1.559 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.020 -6.131 -1.119 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.651 -5.048 -0.772 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.521 -5.839 0.564 1.00 0.00 H new ATOM 761 N PHE A 56 0.592 -9.093 0.921 1.00 0.00 N ATOM 762 CA PHE A 56 1.200 -10.293 1.463 1.00 0.00 C ATOM 763 C PHE A 56 0.415 -11.479 0.911 1.00 0.00 C ATOM 764 O PHE A 56 0.893 -12.207 0.047 1.00 0.00 O ATOM 765 CB PHE A 56 1.145 -10.247 3.001 1.00 0.00 C ATOM 766 CG PHE A 56 1.670 -11.499 3.673 1.00 0.00 C ATOM 767 CD1 PHE A 56 3.010 -11.886 3.496 1.00 0.00 C ATOM 768 CD2 PHE A 56 0.816 -12.294 4.461 1.00 0.00 C ATOM 769 CE1 PHE A 56 3.511 -13.012 4.163 1.00 0.00 C ATOM 770 CE2 PHE A 56 1.310 -13.447 5.096 1.00 0.00 C ATOM 771 CZ PHE A 56 2.664 -13.798 4.962 1.00 0.00 C ATOM 0 H PHE A 56 -0.175 -8.760 1.505 1.00 0.00 H new ATOM 0 HA PHE A 56 2.249 -10.379 1.178 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.722 -9.390 3.350 1.00 0.00 H new ATOM 0 HB3 PHE A 56 0.113 -10.085 3.313 1.00 0.00 H new ATOM 0 HD1 PHE A 56 3.655 -11.314 2.845 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.221 -12.017 4.578 1.00 0.00 H new ATOM 0 HE1 PHE A 56 4.553 -13.277 4.062 1.00 0.00 H new ATOM 0 HE2 PHE A 56 0.649 -14.063 5.687 1.00 0.00 H new ATOM 0 HZ PHE A 56 3.052 -14.668 5.471 1.00 0.00 H new ATOM 781 N GLY A 57 -0.825 -11.632 1.370 1.00 0.00 N ATOM 782 CA GLY A 57 -1.689 -12.753 1.041 1.00 0.00 C ATOM 783 C GLY A 57 -2.866 -12.309 0.197 1.00 0.00 C ATOM 784 O GLY A 57 -4.016 -12.495 0.601 1.00 0.00 O ATOM 0 H GLY A 57 -1.264 -10.959 1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.118 -13.510 0.504 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.051 -13.218 1.958 1.00 0.00 H new ATOM 788 N ASN A 58 -2.587 -11.676 -0.946 1.00 0.00 N ATOM 789 CA ASN A 58 -3.616 -11.229 -1.871 1.00 0.00 C ATOM 790 C ASN A 58 -3.097 -11.226 -3.322 1.00 0.00 C ATOM 791 O ASN A 58 -2.964 -12.316 -3.877 1.00 0.00 O ATOM 792 CB ASN A 58 -4.076 -9.861 -1.366 1.00 0.00 C ATOM 793 CG ASN A 58 -5.039 -9.202 -2.344 1.00 0.00 C ATOM 794 OD1 ASN A 58 -6.005 -9.810 -2.788 1.00 0.00 O ATOM 795 ND2 ASN A 58 -4.712 -8.000 -2.790 1.00 0.00 N ATOM 0 H ASN A 58 -1.637 -11.462 -1.251 1.00 0.00 H new ATOM 0 HA ASN A 58 -4.470 -11.906 -1.900 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -4.561 -9.974 -0.396 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -3.210 -9.217 -1.216 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -5.270 -7.558 -3.521 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -3.902 -7.515 -2.403 1.00 0.00 H new ATOM 802 N SER A 59 -2.643 -10.099 -3.897 1.00 0.00 N ATOM 803 CA SER A 59 -2.418 -10.011 -5.348 1.00 0.00 C ATOM 804 C SER A 59 -0.947 -9.874 -5.735 1.00 0.00 C ATOM 805 O SER A 59 -0.619 -10.007 -6.914 1.00 0.00 O ATOM 806 CB SER A 59 -3.168 -8.816 -5.960 1.00 0.00 C ATOM 807 OG SER A 59 -4.515 -8.694 -5.540 1.00 0.00 O ATOM 0 H SER A 59 -2.427 -9.244 -3.384 1.00 0.00 H new ATOM 0 HA SER A 59 -2.795 -10.955 -5.740 1.00 0.00 H new ATOM 0 HB2 SER A 59 -2.636 -7.899 -5.705 1.00 0.00 H new ATOM 0 HB3 SER A 59 -3.145 -8.906 -7.046 1.00 0.00 H new ATOM 0 HG SER A 59 -4.922 -7.913 -5.969 1.00 0.00 H new ATOM 813 N CYS A 60 -0.053 -9.553 -4.795 1.00 0.00 N ATOM 814 CA CYS A 60 1.374 -9.615 -5.088 1.00 0.00 C ATOM 815 C CYS A 60 1.805 -11.084 -5.013 1.00 0.00 C ATOM 816 O CYS A 60 1.041 -11.923 -4.531 1.00 0.00 O ATOM 817 CB CYS A 60 2.157 -8.675 -4.167 1.00 0.00 C ATOM 818 SG CYS A 60 3.765 -8.175 -4.821 1.00 0.00 S ATOM 0 H CYS A 60 -0.288 -9.255 -3.848 1.00 0.00 H new ATOM 0 HA CYS A 60 1.594 -9.258 -6.094 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.559 -7.783 -3.982 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.304 -9.166 -3.205 1.00 0.00 H new ATOM 0 HG CYS A 60 3.623 -7.112 -5.556 1.00 0.00 H new ATOM 823 N LEU A 61 2.995 -11.423 -5.513 1.00 0.00 N ATOM 824 CA LEU A 61 3.502 -12.793 -5.417 1.00 0.00 C ATOM 825 C LEU A 61 4.109 -13.019 -4.039 1.00 0.00 C ATOM 826 O LEU A 61 3.788 -14.024 -3.397 1.00 0.00 O ATOM 827 CB LEU A 61 4.516 -13.113 -6.522 1.00 0.00 C ATOM 828 CG LEU A 61 3.815 -13.607 -7.803 1.00 0.00 C ATOM 829 CD1 LEU A 61 3.203 -12.462 -8.617 1.00 0.00 C ATOM 830 CD2 LEU A 61 4.816 -14.351 -8.675 1.00 0.00 C ATOM 0 H LEU A 61 3.622 -10.772 -5.986 1.00 0.00 H new ATOM 0 HA LEU A 61 2.662 -13.474 -5.557 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.104 -12.223 -6.747 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.212 -13.874 -6.170 1.00 0.00 H new ATOM 0 HG LEU A 61 3.004 -14.265 -7.492 1.00 0.00 H new ATOM 0 HD11 LEU A 61 2.722 -12.866 -9.508 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.463 -11.939 -8.011 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.988 -11.765 -8.912 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.320 -14.700 -9.581 1.00 0.00 H new ATOM 0 HD22 LEU A 61 5.633 -13.681 -8.944 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.213 -15.205 -8.126 1.00 0.00 H new ATOM 842 N ASN A 62 4.964 -12.095 -3.600 1.00 0.00 N ATOM 843 CA ASN A 62 5.441 -11.956 -2.233 1.00 0.00 C ATOM 844 C ASN A 62 5.519 -10.457 -1.963 1.00 0.00 C ATOM 845 O ASN A 62 5.798 -9.695 -2.888 1.00 0.00 O ATOM 846 CB ASN A 62 6.835 -12.571 -2.061 1.00 0.00 C ATOM 847 CG ASN A 62 6.802 -14.072 -1.838 1.00 0.00 C ATOM 848 OD1 ASN A 62 6.499 -14.534 -0.739 1.00 0.00 O ATOM 849 ND2 ASN A 62 7.094 -14.867 -2.853 1.00 0.00 N ATOM 0 H ASN A 62 5.359 -11.391 -4.223 1.00 0.00 H new ATOM 0 HA ASN A 62 4.771 -12.471 -1.544 1.00 0.00 H new ATOM 0 HB2 ASN A 62 7.432 -12.355 -2.947 1.00 0.00 H new ATOM 0 HB3 ASN A 62 7.333 -12.095 -1.216 1.00 0.00 H new ATOM 0 HD21 ASN A 62 7.070 -15.879 -2.731 1.00 0.00 H new ATOM 0 HD22 ASN A 62 7.343 -14.468 -3.758 1.00 0.00 H new ATOM 856 N TRP A 63 5.303 -10.039 -0.713 1.00 0.00 N ATOM 857 CA TRP A 63 5.597 -8.688 -0.255 1.00 0.00 C ATOM 858 C TRP A 63 7.089 -8.412 -0.440 1.00 0.00 C ATOM 859 O TRP A 63 7.405 -7.348 -1.000 1.00 0.00 O ATOM 860 CB TRP A 63 5.087 -8.482 1.187 1.00 0.00 C ATOM 861 CG TRP A 63 5.508 -9.398 2.310 1.00 0.00 C ATOM 862 CD1 TRP A 63 6.335 -10.462 2.230 1.00 0.00 C ATOM 863 CD2 TRP A 63 5.097 -9.360 3.714 1.00 0.00 C ATOM 864 NE1 TRP A 63 6.562 -10.998 3.479 1.00 0.00 N ATOM 865 CE2 TRP A 63 5.812 -10.361 4.436 1.00 0.00 C ATOM 866 CE3 TRP A 63 4.141 -8.623 4.440 1.00 0.00 C ATOM 867 CZ2 TRP A 63 5.658 -10.555 5.815 1.00 0.00 C ATOM 868 CZ3 TRP A 63 3.958 -8.822 5.823 1.00 0.00 C ATOM 869 CH2 TRP A 63 4.734 -9.766 6.515 1.00 0.00 C ATOM 0 H TRP A 63 4.914 -10.640 0.014 1.00 0.00 H new ATOM 0 HA TRP A 63 5.064 -7.950 -0.855 1.00 0.00 H new ATOM 0 HB2 TRP A 63 5.368 -7.471 1.481 1.00 0.00 H new ATOM 0 HB3 TRP A 63 3.998 -8.511 1.145 1.00 0.00 H new ATOM 0 HD1 TRP A 63 6.760 -10.841 1.313 1.00 0.00 H new ATOM 0 HE1 TRP A 63 7.204 -11.768 3.668 1.00 0.00 H new ATOM 0 HE3 TRP A 63 3.536 -7.891 3.926 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 6.243 -11.302 6.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 3.216 -8.245 6.354 1.00 0.00 H new ATOM 0 HH2 TRP A 63 4.620 -9.884 7.582 1.00 0.00 H new TER 880 TRP A 63