USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 469 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 Single : A 1 ALA N :NH3+ -169:sc= -5! (180deg=-5.08!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 158:sc= 0.205 (180deg=-0.264) USER MOD Single : A 10 HIS : no HD1:sc= -0.419 X(o=-0.42,f=-0.41) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -100:sc= 1.03! USER MOD Single : A 22 SER OG : rot -8:sc= -0.238 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.772 F(o=-4.7!,f=-0.77) USER MOD Single : A 29 THR OG1 : rot 67:sc= 0.341! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -1.47 F(o=-2,f=-1.5) USER MOD Single : A 34 LYS NZ :NH3+ 136:sc= -1.54 (180deg=-4.6!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN :FLIP amide:sc= -0.109 F(o=-1.8!,f=-0.11) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.109 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -7.53! C(o=-7.5!,f=-21!) USER MOD Single : A 56 ASN : amide:sc= -3.02! C(o=-3!,f=-4.7!) USER MOD Single : A 64 LYS NZ :NH3+ -124:sc= -0.028 (180deg=-1.48) USER MOD Single : A 66 HIS : no HD1:sc= -3.57! C(o=-3.6!,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.735 11.349 4.131 1.00 0.00 N ATOM 2 CA ALA A 1 -5.348 10.251 4.930 1.00 0.00 C ATOM 3 C ALA A 1 -4.332 9.122 5.111 1.00 0.00 C ATOM 4 O ALA A 1 -3.137 9.343 5.099 1.00 0.00 O ATOM 5 CB ALA A 1 -6.580 9.716 4.198 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.349 12.187 4.164 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.803 11.587 4.526 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.624 11.040 3.144 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.643 10.633 5.907 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.030 8.913 4.781 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -7.304 10.520 4.069 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.285 9.334 3.221 1.00 0.00 H new ATOM 13 N ARG A 2 -4.797 7.913 5.278 1.00 0.00 N ATOM 14 CA ARG A 2 -3.857 6.772 5.458 1.00 0.00 C ATOM 15 C ARG A 2 -4.333 5.584 4.619 1.00 0.00 C ATOM 16 O ARG A 2 -5.490 5.491 4.261 1.00 0.00 O ATOM 17 CB ARG A 2 -3.816 6.368 6.933 1.00 0.00 C ATOM 18 CG ARG A 2 -5.173 5.799 7.350 1.00 0.00 C ATOM 19 CD ARG A 2 -5.180 5.566 8.861 1.00 0.00 C ATOM 20 NE ARG A 2 -6.449 4.892 9.255 1.00 0.00 N ATOM 21 CZ ARG A 2 -6.908 5.022 10.470 1.00 0.00 C ATOM 22 NH1 ARG A 2 -6.252 5.738 11.343 1.00 0.00 N ATOM 23 NH2 ARG A 2 -8.022 4.435 10.813 1.00 0.00 N ATOM 0 H ARG A 2 -5.787 7.667 5.297 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.859 7.071 5.136 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.034 5.626 7.095 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.568 7.232 7.550 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.970 6.489 7.073 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.365 4.863 6.825 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.326 4.953 9.149 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.082 6.516 9.386 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.959 4.329 8.575 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.381 6.196 11.076 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.611 5.839 12.292 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.534 3.875 10.132 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.381 4.537 11.762 1.00 0.00 H new ATOM 37 N ASP A 3 -3.449 4.677 4.302 1.00 0.00 N ATOM 38 CA ASP A 3 -3.849 3.498 3.485 1.00 0.00 C ATOM 39 C ASP A 3 -3.941 2.261 4.381 1.00 0.00 C ATOM 40 O ASP A 3 -3.253 2.153 5.378 1.00 0.00 O ATOM 41 CB ASP A 3 -2.814 3.264 2.386 1.00 0.00 C ATOM 42 CG ASP A 3 -3.531 2.917 1.080 1.00 0.00 C ATOM 43 OD1 ASP A 3 -4.628 2.388 1.152 1.00 0.00 O ATOM 44 OD2 ASP A 3 -2.971 3.186 0.031 1.00 0.00 O ATOM 0 H ASP A 3 -2.466 4.703 4.574 1.00 0.00 H new ATOM 0 HA ASP A 3 -4.822 3.684 3.030 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.202 4.156 2.252 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.141 2.455 2.671 1.00 0.00 H new ATOM 49 N ALA A 4 -4.792 1.331 4.040 1.00 0.00 N ATOM 50 CA ALA A 4 -4.938 0.110 4.881 1.00 0.00 C ATOM 51 C ALA A 4 -4.145 -1.051 4.276 1.00 0.00 C ATOM 52 O ALA A 4 -3.090 -1.404 4.757 1.00 0.00 O ATOM 53 CB ALA A 4 -6.416 -0.274 4.963 1.00 0.00 C ATOM 0 H ALA A 4 -5.392 1.365 3.216 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.552 0.319 5.879 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.526 -1.167 5.578 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.981 0.545 5.408 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.796 -0.474 3.961 1.00 0.00 H new ATOM 59 N TYR A 5 -4.652 -1.659 3.238 1.00 0.00 N ATOM 60 CA TYR A 5 -3.927 -2.811 2.621 1.00 0.00 C ATOM 61 C TYR A 5 -3.335 -2.391 1.275 1.00 0.00 C ATOM 62 O TYR A 5 -2.769 -3.196 0.562 1.00 0.00 O ATOM 63 CB TYR A 5 -4.916 -3.952 2.384 1.00 0.00 C ATOM 64 CG TYR A 5 -5.821 -4.090 3.581 1.00 0.00 C ATOM 65 CD1 TYR A 5 -7.008 -3.352 3.642 1.00 0.00 C ATOM 66 CD2 TYR A 5 -5.479 -4.956 4.626 1.00 0.00 C ATOM 67 CE1 TYR A 5 -7.855 -3.478 4.749 1.00 0.00 C ATOM 68 CE2 TYR A 5 -6.325 -5.083 5.734 1.00 0.00 C ATOM 69 CZ TYR A 5 -7.514 -4.344 5.796 1.00 0.00 C ATOM 70 OH TYR A 5 -8.348 -4.470 6.887 1.00 0.00 O ATOM 0 H TYR A 5 -5.534 -1.410 2.790 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.128 -3.132 3.289 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.507 -3.756 1.489 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.378 -4.884 2.212 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -7.271 -2.685 2.834 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.563 -5.526 4.578 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -8.771 -2.908 4.796 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.061 -5.751 6.541 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.964 -5.112 7.520 1.00 0.00 H new ATOM 80 N ILE A 6 -3.476 -1.145 0.916 1.00 0.00 N ATOM 81 CA ILE A 6 -2.944 -0.680 -0.394 1.00 0.00 C ATOM 82 C ILE A 6 -1.761 0.266 -0.177 1.00 0.00 C ATOM 83 O ILE A 6 -1.779 1.111 0.693 1.00 0.00 O ATOM 84 CB ILE A 6 -4.052 0.054 -1.145 1.00 0.00 C ATOM 85 CG1 ILE A 6 -5.275 -0.856 -1.262 1.00 0.00 C ATOM 86 CG2 ILE A 6 -3.566 0.422 -2.544 1.00 0.00 C ATOM 87 CD1 ILE A 6 -6.407 -0.097 -1.953 1.00 0.00 C ATOM 0 H ILE A 6 -3.938 -0.428 1.475 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.605 -1.539 -0.973 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.317 0.960 -0.601 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.023 -1.752 -1.830 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.593 -1.185 -0.273 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.359 0.946 -3.078 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.692 1.068 -2.467 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.300 -0.485 -3.087 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.280 -0.744 -2.038 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.664 0.785 -1.367 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.085 0.210 -2.948 1.00 0.00 H new ATOM 99 N ALA A 7 -0.731 0.125 -0.970 1.00 0.00 N ATOM 100 CA ALA A 7 0.457 1.012 -0.823 1.00 0.00 C ATOM 101 C ALA A 7 0.546 1.947 -2.030 1.00 0.00 C ATOM 102 O ALA A 7 1.550 2.594 -2.251 1.00 0.00 O ATOM 103 CB ALA A 7 1.721 0.157 -0.755 1.00 0.00 C ATOM 0 H ALA A 7 -0.663 -0.569 -1.715 1.00 0.00 H new ATOM 0 HA ALA A 7 0.361 1.600 0.090 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.592 0.803 -0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.660 -0.515 0.101 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.814 -0.428 -1.670 1.00 0.00 H new ATOM 109 N LYS A 8 -0.496 2.015 -2.815 1.00 0.00 N ATOM 110 CA LYS A 8 -0.478 2.897 -4.015 1.00 0.00 C ATOM 111 C LYS A 8 -1.715 3.802 -3.995 1.00 0.00 C ATOM 112 O LYS A 8 -2.719 3.472 -3.397 1.00 0.00 O ATOM 113 CB LYS A 8 -0.495 2.038 -5.288 1.00 0.00 C ATOM 114 CG LYS A 8 -0.158 0.581 -4.946 1.00 0.00 C ATOM 115 CD LYS A 8 1.285 0.498 -4.445 1.00 0.00 C ATOM 116 CE LYS A 8 2.154 -0.192 -5.497 1.00 0.00 C ATOM 117 NZ LYS A 8 1.913 -1.662 -5.455 1.00 0.00 N ATOM 0 H LYS A 8 -1.362 1.495 -2.675 1.00 0.00 H new ATOM 0 HA LYS A 8 0.425 3.507 -4.004 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.477 2.091 -5.759 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.225 2.427 -6.008 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.841 0.207 -4.184 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.286 -0.050 -5.826 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.668 1.498 -4.241 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.324 -0.055 -3.507 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.921 0.197 -6.488 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.207 0.020 -5.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.188 -2.085 -6.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.479 -2.085 -4.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.904 -1.844 -5.279 1.00 0.00 H new ATOM 131 N PRO A 9 -1.643 4.937 -4.643 1.00 0.00 N ATOM 132 CA PRO A 9 -2.778 5.904 -4.697 1.00 0.00 C ATOM 133 C PRO A 9 -4.001 5.335 -5.424 1.00 0.00 C ATOM 134 O PRO A 9 -5.128 5.602 -5.058 1.00 0.00 O ATOM 135 CB PRO A 9 -2.214 7.107 -5.460 1.00 0.00 C ATOM 136 CG PRO A 9 -1.019 6.600 -6.198 1.00 0.00 C ATOM 137 CD PRO A 9 -0.475 5.420 -5.394 1.00 0.00 C ATOM 0 HA PRO A 9 -3.131 6.154 -3.697 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.954 7.515 -6.148 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.939 7.910 -4.776 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.290 6.289 -7.207 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.265 7.381 -6.297 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.070 4.645 -6.045 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.330 5.728 -4.727 1.00 0.00 H new ATOM 145 N HIS A 10 -3.789 4.554 -6.449 1.00 0.00 N ATOM 146 CA HIS A 10 -4.944 3.975 -7.192 1.00 0.00 C ATOM 147 C HIS A 10 -4.655 2.510 -7.526 1.00 0.00 C ATOM 148 O HIS A 10 -5.484 1.819 -8.087 1.00 0.00 O ATOM 149 CB HIS A 10 -5.163 4.759 -8.488 1.00 0.00 C ATOM 150 CG HIS A 10 -5.295 6.224 -8.171 1.00 0.00 C ATOM 151 ND1 HIS A 10 -6.399 6.740 -7.506 1.00 0.00 N ATOM 152 CD2 HIS A 10 -4.474 7.295 -8.423 1.00 0.00 C ATOM 153 CE1 HIS A 10 -6.214 8.068 -7.382 1.00 0.00 C ATOM 154 NE2 HIS A 10 -5.057 8.454 -7.924 1.00 0.00 N ATOM 0 H HIS A 10 -2.869 4.293 -6.803 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.840 4.037 -6.574 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.328 4.597 -9.169 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.060 4.403 -8.994 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.522 7.245 -8.931 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.914 8.737 -6.904 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.680 9.401 -7.964 1.00 0.00 H new ATOM 163 N ASN A 11 -3.487 2.035 -7.189 1.00 0.00 N ATOM 164 CA ASN A 11 -3.135 0.617 -7.488 1.00 0.00 C ATOM 165 C ASN A 11 -2.968 -0.152 -6.175 1.00 0.00 C ATOM 166 O ASN A 11 -2.913 0.429 -5.111 1.00 0.00 O ATOM 167 CB ASN A 11 -1.827 0.577 -8.283 1.00 0.00 C ATOM 168 CG ASN A 11 -1.994 1.381 -9.573 1.00 0.00 C ATOM 169 OD1 ASN A 11 -2.542 0.891 -10.542 1.00 0.00 O ATOM 170 ND2 ASN A 11 -1.549 2.606 -9.624 1.00 0.00 N ATOM 0 H ASN A 11 -2.758 2.570 -6.717 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.929 0.156 -8.076 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.013 0.990 -7.687 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.561 -0.454 -8.516 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.660 3.154 -10.477 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.090 3.016 -8.811 1.00 0.00 H new ATOM 177 N CYS A 12 -2.897 -1.456 -6.244 1.00 0.00 N ATOM 178 CA CYS A 12 -2.743 -2.269 -5.002 1.00 0.00 C ATOM 179 C CYS A 12 -1.431 -3.054 -5.055 1.00 0.00 C ATOM 180 O CYS A 12 -0.709 -3.012 -6.032 1.00 0.00 O ATOM 181 CB CYS A 12 -3.910 -3.251 -4.890 1.00 0.00 C ATOM 182 SG CYS A 12 -5.475 -2.341 -4.920 1.00 0.00 S ATOM 0 H CYS A 12 -2.939 -1.994 -7.110 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.734 -1.604 -4.138 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.877 -3.965 -5.713 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.829 -3.824 -3.966 1.00 0.00 H new ATOM 187 N VAL A 13 -1.119 -3.773 -4.011 1.00 0.00 N ATOM 188 CA VAL A 13 0.142 -4.566 -3.997 1.00 0.00 C ATOM 189 C VAL A 13 -0.167 -6.004 -4.415 1.00 0.00 C ATOM 190 O VAL A 13 -1.134 -6.594 -3.975 1.00 0.00 O ATOM 191 CB VAL A 13 0.734 -4.559 -2.587 1.00 0.00 C ATOM 192 CG1 VAL A 13 2.067 -5.311 -2.589 1.00 0.00 C ATOM 193 CG2 VAL A 13 0.966 -3.114 -2.138 1.00 0.00 C ATOM 0 H VAL A 13 -1.685 -3.845 -3.165 1.00 0.00 H new ATOM 0 HA VAL A 13 0.860 -4.128 -4.691 1.00 0.00 H new ATOM 0 HB VAL A 13 0.042 -5.047 -1.901 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.489 -5.306 -1.584 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.904 -6.340 -2.909 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.759 -4.823 -3.275 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.388 -3.109 -1.133 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.658 -2.626 -2.825 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.018 -2.577 -2.136 1.00 0.00 H new ATOM 203 N TYR A 14 0.641 -6.571 -5.267 1.00 0.00 N ATOM 204 CA TYR A 14 0.387 -7.969 -5.718 1.00 0.00 C ATOM 205 C TYR A 14 0.575 -8.931 -4.545 1.00 0.00 C ATOM 206 O TYR A 14 -0.234 -9.806 -4.311 1.00 0.00 O ATOM 207 CB TYR A 14 1.364 -8.327 -6.841 1.00 0.00 C ATOM 208 CG TYR A 14 2.739 -8.556 -6.263 1.00 0.00 C ATOM 209 CD1 TYR A 14 3.579 -7.466 -6.003 1.00 0.00 C ATOM 210 CD2 TYR A 14 3.179 -9.857 -5.991 1.00 0.00 C ATOM 211 CE1 TYR A 14 4.856 -7.676 -5.470 1.00 0.00 C ATOM 212 CE2 TYR A 14 4.455 -10.068 -5.458 1.00 0.00 C ATOM 213 CZ TYR A 14 5.295 -8.978 -5.198 1.00 0.00 C ATOM 214 OH TYR A 14 6.554 -9.185 -4.672 1.00 0.00 O ATOM 0 H TYR A 14 1.466 -6.128 -5.671 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.635 -8.051 -6.087 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.024 -9.222 -7.361 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.397 -7.524 -7.577 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.241 -6.462 -6.214 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.533 -10.698 -6.193 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.502 -6.835 -5.269 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.793 -11.072 -5.247 1.00 0.00 H new ATOM 0 HH TYR A 14 6.700 -10.145 -4.542 1.00 0.00 H new ATOM 224 N GLU A 15 1.633 -8.767 -3.799 1.00 0.00 N ATOM 225 CA GLU A 15 1.875 -9.663 -2.634 1.00 0.00 C ATOM 226 C GLU A 15 3.119 -9.185 -1.887 1.00 0.00 C ATOM 227 O GLU A 15 4.232 -9.494 -2.262 1.00 0.00 O ATOM 228 CB GLU A 15 2.109 -11.097 -3.115 1.00 0.00 C ATOM 229 CG GLU A 15 2.143 -12.039 -1.911 1.00 0.00 C ATOM 230 CD GLU A 15 2.474 -13.458 -2.381 1.00 0.00 C ATOM 231 OE1 GLU A 15 2.681 -13.633 -3.570 1.00 0.00 O ATOM 232 OE2 GLU A 15 2.513 -14.344 -1.544 1.00 0.00 O ATOM 0 H GLU A 15 2.342 -8.049 -3.947 1.00 0.00 H new ATOM 0 HA GLU A 15 1.005 -9.639 -1.977 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.317 -11.396 -3.802 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.048 -11.159 -3.665 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.888 -11.700 -1.192 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.180 -12.029 -1.401 1.00 0.00 H new ATOM 239 N CYS A 16 2.948 -8.439 -0.833 1.00 0.00 N ATOM 240 CA CYS A 16 4.135 -7.961 -0.079 1.00 0.00 C ATOM 241 C CYS A 16 4.827 -9.167 0.556 1.00 0.00 C ATOM 242 O CYS A 16 4.183 -10.112 0.968 1.00 0.00 O ATOM 243 CB CYS A 16 3.700 -6.987 1.015 1.00 0.00 C ATOM 244 SG CYS A 16 4.752 -7.222 2.469 1.00 0.00 S ATOM 0 H CYS A 16 2.045 -8.142 -0.464 1.00 0.00 H new ATOM 0 HA CYS A 16 4.819 -7.448 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.777 -5.960 0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.655 -7.156 1.275 1.00 0.00 H new ATOM 249 N PHE A 17 6.129 -9.147 0.629 1.00 0.00 N ATOM 250 CA PHE A 17 6.864 -10.298 1.227 1.00 0.00 C ATOM 251 C PHE A 17 7.682 -9.806 2.425 1.00 0.00 C ATOM 252 O PHE A 17 7.341 -8.826 3.056 1.00 0.00 O ATOM 253 CB PHE A 17 7.784 -10.912 0.166 1.00 0.00 C ATOM 254 CG PHE A 17 9.128 -10.228 0.190 1.00 0.00 C ATOM 255 CD1 PHE A 17 9.253 -8.913 -0.269 1.00 0.00 C ATOM 256 CD2 PHE A 17 10.251 -10.910 0.675 1.00 0.00 C ATOM 257 CE1 PHE A 17 10.501 -8.279 -0.245 1.00 0.00 C ATOM 258 CE2 PHE A 17 11.498 -10.276 0.700 1.00 0.00 C ATOM 259 CZ PHE A 17 11.623 -8.961 0.240 1.00 0.00 C ATOM 0 H PHE A 17 6.717 -8.382 0.300 1.00 0.00 H new ATOM 0 HA PHE A 17 6.161 -11.058 1.568 1.00 0.00 H new ATOM 0 HB2 PHE A 17 7.906 -11.979 0.352 1.00 0.00 H new ATOM 0 HB3 PHE A 17 7.333 -10.811 -0.821 1.00 0.00 H new ATOM 0 HD1 PHE A 17 8.387 -8.387 -0.642 1.00 0.00 H new ATOM 0 HD2 PHE A 17 10.154 -11.925 1.030 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.598 -7.264 -0.601 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.364 -10.802 1.074 1.00 0.00 H new ATOM 0 HZ PHE A 17 12.586 -8.472 0.259 1.00 0.00 H new ATOM 269 N ASP A 18 8.751 -10.477 2.753 1.00 0.00 N ATOM 270 CA ASP A 18 9.571 -10.038 3.918 1.00 0.00 C ATOM 271 C ASP A 18 10.031 -8.595 3.703 1.00 0.00 C ATOM 272 O ASP A 18 10.356 -8.191 2.604 1.00 0.00 O ATOM 273 CB ASP A 18 10.791 -10.951 4.063 1.00 0.00 C ATOM 274 CG ASP A 18 10.332 -12.362 4.436 1.00 0.00 C ATOM 275 OD1 ASP A 18 9.175 -12.512 4.793 1.00 0.00 O ATOM 276 OD2 ASP A 18 11.145 -13.268 4.358 1.00 0.00 O ATOM 0 H ASP A 18 9.092 -11.307 2.268 1.00 0.00 H new ATOM 0 HA ASP A 18 8.970 -10.095 4.826 1.00 0.00 H new ATOM 0 HB2 ASP A 18 11.353 -10.975 3.130 1.00 0.00 H new ATOM 0 HB3 ASP A 18 11.461 -10.561 4.829 1.00 0.00 H new ATOM 281 N ALA A 19 10.053 -7.813 4.748 1.00 0.00 N ATOM 282 CA ALA A 19 10.481 -6.393 4.614 1.00 0.00 C ATOM 283 C ALA A 19 12.005 -6.316 4.526 1.00 0.00 C ATOM 284 O ALA A 19 12.582 -5.247 4.577 1.00 0.00 O ATOM 285 CB ALA A 19 10.002 -5.599 5.829 1.00 0.00 C ATOM 0 H ALA A 19 9.792 -8.098 5.692 1.00 0.00 H new ATOM 0 HA ALA A 19 10.047 -5.972 3.707 1.00 0.00 H new ATOM 0 HB1 ALA A 19 10.315 -4.560 5.731 1.00 0.00 H new ATOM 0 HB2 ALA A 19 8.915 -5.646 5.889 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.434 -6.024 6.735 1.00 0.00 H new ATOM 291 N PHE A 20 12.668 -7.431 4.392 1.00 0.00 N ATOM 292 CA PHE A 20 14.153 -7.395 4.300 1.00 0.00 C ATOM 293 C PHE A 20 14.551 -6.363 3.246 1.00 0.00 C ATOM 294 O PHE A 20 15.453 -5.572 3.444 1.00 0.00 O ATOM 295 CB PHE A 20 14.673 -8.775 3.889 1.00 0.00 C ATOM 296 CG PHE A 20 16.183 -8.778 3.931 1.00 0.00 C ATOM 297 CD1 PHE A 20 16.850 -9.064 5.128 1.00 0.00 C ATOM 298 CD2 PHE A 20 16.914 -8.496 2.771 1.00 0.00 C ATOM 299 CE1 PHE A 20 18.249 -9.068 5.165 1.00 0.00 C ATOM 300 CE2 PHE A 20 18.314 -8.501 2.808 1.00 0.00 C ATOM 301 CZ PHE A 20 18.981 -8.786 4.006 1.00 0.00 C ATOM 0 H PHE A 20 12.249 -8.359 4.343 1.00 0.00 H new ATOM 0 HA PHE A 20 14.581 -7.126 5.265 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.279 -9.538 4.560 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.326 -9.022 2.886 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.285 -9.281 6.023 1.00 0.00 H new ATOM 0 HD2 PHE A 20 16.399 -8.275 1.848 1.00 0.00 H new ATOM 0 HE1 PHE A 20 18.764 -9.289 6.088 1.00 0.00 H new ATOM 0 HE2 PHE A 20 18.879 -8.285 1.913 1.00 0.00 H new ATOM 0 HZ PHE A 20 20.061 -8.788 4.035 1.00 0.00 H new ATOM 311 N SER A 21 13.873 -6.356 2.133 1.00 0.00 N ATOM 312 CA SER A 21 14.192 -5.368 1.068 1.00 0.00 C ATOM 313 C SER A 21 13.354 -4.108 1.288 1.00 0.00 C ATOM 314 O SER A 21 13.367 -3.193 0.489 1.00 0.00 O ATOM 315 CB SER A 21 13.867 -5.966 -0.299 1.00 0.00 C ATOM 316 OG SER A 21 12.460 -5.925 -0.507 1.00 0.00 O ATOM 0 H SER A 21 13.109 -6.995 1.915 1.00 0.00 H new ATOM 0 HA SER A 21 15.252 -5.116 1.106 1.00 0.00 H new ATOM 0 HB2 SER A 21 14.379 -5.409 -1.084 1.00 0.00 H new ATOM 0 HB3 SER A 21 14.225 -6.994 -0.353 1.00 0.00 H new ATOM 0 HG SER A 21 12.077 -6.809 -0.327 1.00 0.00 H new ATOM 322 N SER A 22 12.617 -4.059 2.366 1.00 0.00 N ATOM 323 CA SER A 22 11.767 -2.865 2.638 1.00 0.00 C ATOM 324 C SER A 22 10.907 -2.565 1.410 1.00 0.00 C ATOM 325 O SER A 22 10.613 -1.427 1.108 1.00 0.00 O ATOM 326 CB SER A 22 12.660 -1.661 2.945 1.00 0.00 C ATOM 327 OG SER A 22 13.347 -1.271 1.763 1.00 0.00 O ATOM 0 H SER A 22 12.568 -4.795 3.070 1.00 0.00 H new ATOM 0 HA SER A 22 11.122 -3.064 3.494 1.00 0.00 H new ATOM 0 HB2 SER A 22 12.058 -0.833 3.319 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.375 -1.914 3.728 1.00 0.00 H new ATOM 0 HG SER A 22 13.189 -1.934 1.059 1.00 0.00 H new ATOM 333 N TYR A 23 10.504 -3.582 0.698 1.00 0.00 N ATOM 334 CA TYR A 23 9.663 -3.360 -0.512 1.00 0.00 C ATOM 335 C TYR A 23 8.370 -2.639 -0.130 1.00 0.00 C ATOM 336 O TYR A 23 7.971 -1.682 -0.763 1.00 0.00 O ATOM 337 CB TYR A 23 9.315 -4.709 -1.139 1.00 0.00 C ATOM 338 CG TYR A 23 8.404 -4.490 -2.322 1.00 0.00 C ATOM 339 CD1 TYR A 23 7.020 -4.401 -2.127 1.00 0.00 C ATOM 340 CD2 TYR A 23 8.940 -4.372 -3.609 1.00 0.00 C ATOM 341 CE1 TYR A 23 6.172 -4.194 -3.221 1.00 0.00 C ATOM 342 CE2 TYR A 23 8.092 -4.165 -4.704 1.00 0.00 C ATOM 343 CZ TYR A 23 6.707 -4.078 -4.510 1.00 0.00 C ATOM 344 OH TYR A 23 5.871 -3.875 -5.588 1.00 0.00 O ATOM 0 H TYR A 23 10.721 -4.557 0.902 1.00 0.00 H new ATOM 0 HA TYR A 23 10.219 -2.748 -1.223 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.224 -5.221 -1.455 1.00 0.00 H new ATOM 0 HB3 TYR A 23 8.828 -5.350 -0.404 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.607 -4.492 -1.133 1.00 0.00 H new ATOM 0 HD2 TYR A 23 10.007 -4.441 -3.758 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.105 -4.124 -3.071 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.505 -4.072 -5.698 1.00 0.00 H new ATOM 0 HH TYR A 23 6.404 -3.816 -6.408 1.00 0.00 H new ATOM 354 N CYS A 24 7.712 -3.091 0.899 1.00 0.00 N ATOM 355 CA CYS A 24 6.444 -2.431 1.317 1.00 0.00 C ATOM 356 C CYS A 24 6.745 -1.014 1.803 1.00 0.00 C ATOM 357 O CYS A 24 6.216 -0.044 1.294 1.00 0.00 O ATOM 358 CB CYS A 24 5.802 -3.234 2.448 1.00 0.00 C ATOM 359 SG CYS A 24 4.212 -2.490 2.894 1.00 0.00 S ATOM 0 H CYS A 24 7.996 -3.888 1.469 1.00 0.00 H new ATOM 0 HA CYS A 24 5.759 -2.386 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.656 -4.268 2.136 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.462 -3.252 3.315 1.00 0.00 H new ATOM 364 N ASN A 25 7.590 -0.890 2.784 1.00 0.00 N ATOM 365 CA ASN A 25 7.930 0.460 3.309 1.00 0.00 C ATOM 366 C ASN A 25 8.559 1.297 2.195 1.00 0.00 C ATOM 367 O ASN A 25 8.352 2.490 2.109 1.00 0.00 O ATOM 368 CB ASN A 25 8.919 0.318 4.467 1.00 0.00 C ATOM 369 CG ASN A 25 8.281 -0.520 5.574 1.00 0.00 C ATOM 370 OD1 ASN A 25 7.159 -1.144 5.334 1.00 0.00 O flip ATOM 371 ND2 ASN A 25 8.812 -0.621 6.662 1.00 0.00 N flip ATOM 0 H ASN A 25 8.062 -1.667 3.247 1.00 0.00 H new ATOM 0 HA ASN A 25 7.025 0.954 3.663 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.838 -0.155 4.120 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.192 1.301 4.850 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.688 -0.134 6.849 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.382 -1.193 7.388 1.00 0.00 H new ATOM 378 N GLY A 26 9.328 0.678 1.342 1.00 0.00 N ATOM 379 CA GLY A 26 9.972 1.438 0.234 1.00 0.00 C ATOM 380 C GLY A 26 8.895 2.116 -0.614 1.00 0.00 C ATOM 381 O GLY A 26 9.017 3.267 -0.979 1.00 0.00 O ATOM 0 H GLY A 26 9.538 -0.320 1.364 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.654 2.185 0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.567 0.766 -0.384 1.00 0.00 H new ATOM 385 N VAL A 27 7.840 1.414 -0.926 1.00 0.00 N ATOM 386 CA VAL A 27 6.757 2.028 -1.747 1.00 0.00 C ATOM 387 C VAL A 27 6.121 3.175 -0.963 1.00 0.00 C ATOM 388 O VAL A 27 5.877 4.244 -1.487 1.00 0.00 O ATOM 389 CB VAL A 27 5.696 0.972 -2.060 1.00 0.00 C ATOM 390 CG1 VAL A 27 4.505 1.637 -2.752 1.00 0.00 C ATOM 391 CG2 VAL A 27 6.293 -0.091 -2.986 1.00 0.00 C ATOM 0 H VAL A 27 7.681 0.445 -0.649 1.00 0.00 H new ATOM 0 HA VAL A 27 7.174 2.410 -2.679 1.00 0.00 H new ATOM 0 HB VAL A 27 5.364 0.504 -1.133 1.00 0.00 H new ATOM 0 HG11 VAL A 27 3.748 0.885 -2.976 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.080 2.396 -2.095 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.837 2.104 -3.679 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.538 -0.844 -3.210 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.624 0.378 -3.913 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.143 -0.565 -2.496 1.00 0.00 H new ATOM 401 N CYS A 28 5.856 2.957 0.294 1.00 0.00 N ATOM 402 CA CYS A 28 5.239 4.026 1.129 1.00 0.00 C ATOM 403 C CYS A 28 6.263 5.142 1.362 1.00 0.00 C ATOM 404 O CYS A 28 5.920 6.299 1.503 1.00 0.00 O ATOM 405 CB CYS A 28 4.816 3.426 2.475 1.00 0.00 C ATOM 406 SG CYS A 28 3.436 4.373 3.163 1.00 0.00 S ATOM 0 H CYS A 28 6.041 2.081 0.782 1.00 0.00 H new ATOM 0 HA CYS A 28 4.367 4.438 0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.524 2.384 2.343 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.657 3.436 3.168 1.00 0.00 H new ATOM 411 N THR A 29 7.521 4.794 1.412 1.00 0.00 N ATOM 412 CA THR A 29 8.587 5.813 1.646 1.00 0.00 C ATOM 413 C THR A 29 8.598 6.853 0.520 1.00 0.00 C ATOM 414 O THR A 29 8.940 8.001 0.731 1.00 0.00 O ATOM 415 CB THR A 29 9.949 5.118 1.704 1.00 0.00 C ATOM 416 OG1 THR A 29 9.914 4.094 2.688 1.00 0.00 O ATOM 417 CG2 THR A 29 11.030 6.138 2.063 1.00 0.00 C ATOM 0 H THR A 29 7.859 3.838 1.300 1.00 0.00 H new ATOM 0 HA THR A 29 8.384 6.320 2.590 1.00 0.00 H new ATOM 0 HB THR A 29 10.176 4.680 0.732 1.00 0.00 H new ATOM 0 HG1 THR A 29 9.308 3.381 2.397 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.999 5.642 2.104 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.056 6.922 1.307 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.807 6.578 3.035 1.00 0.00 H new ATOM 425 N LYS A 30 8.246 6.466 -0.675 1.00 0.00 N ATOM 426 CA LYS A 30 8.261 7.441 -1.806 1.00 0.00 C ATOM 427 C LYS A 30 7.519 8.717 -1.403 1.00 0.00 C ATOM 428 O LYS A 30 7.797 9.788 -1.905 1.00 0.00 O ATOM 429 CB LYS A 30 7.582 6.820 -3.031 1.00 0.00 C ATOM 430 CG LYS A 30 8.632 6.171 -3.934 1.00 0.00 C ATOM 431 CD LYS A 30 9.225 4.954 -3.228 1.00 0.00 C ATOM 432 CE LYS A 30 10.189 4.238 -4.172 1.00 0.00 C ATOM 433 NZ LYS A 30 11.593 4.521 -3.758 1.00 0.00 N ATOM 0 H LYS A 30 7.949 5.521 -0.919 1.00 0.00 H new ATOM 0 HA LYS A 30 9.294 7.688 -2.050 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.851 6.076 -2.715 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.038 7.586 -3.583 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.180 5.872 -4.880 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.419 6.888 -4.169 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.748 5.264 -2.323 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.430 4.275 -2.920 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.003 3.164 -4.153 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.026 4.572 -5.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.249 4.034 -4.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.767 5.546 -3.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.744 4.182 -2.787 1.00 0.00 H new ATOM 447 N ASN A 31 6.584 8.619 -0.501 1.00 0.00 N ATOM 448 CA ASN A 31 5.843 9.839 -0.074 1.00 0.00 C ATOM 449 C ASN A 31 6.845 10.896 0.391 1.00 0.00 C ATOM 450 O ASN A 31 6.615 12.083 0.266 1.00 0.00 O ATOM 451 CB ASN A 31 4.898 9.495 1.078 1.00 0.00 C ATOM 452 CG ASN A 31 3.894 10.635 1.265 1.00 0.00 C ATOM 453 OD1 ASN A 31 3.968 11.384 2.331 1.00 0.00 O flip ATOM 454 ND2 ASN A 31 3.037 10.848 0.430 1.00 0.00 N flip ATOM 0 H ASN A 31 6.301 7.753 -0.043 1.00 0.00 H new ATOM 0 HA ASN A 31 5.261 10.222 -0.912 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.373 8.563 0.867 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.466 9.340 1.996 1.00 0.00 H new ATOM 0 HD21 ASN A 31 2.980 10.262 -0.403 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.375 11.613 0.562 1.00 0.00 H new ATOM 461 N GLY A 32 7.957 10.473 0.929 1.00 0.00 N ATOM 462 CA GLY A 32 8.977 11.450 1.407 1.00 0.00 C ATOM 463 C GLY A 32 8.930 11.540 2.932 1.00 0.00 C ATOM 464 O GLY A 32 9.638 12.317 3.541 1.00 0.00 O ATOM 0 H GLY A 32 8.203 9.492 1.058 1.00 0.00 H new ATOM 0 HA2 GLY A 32 9.971 11.141 1.082 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.789 12.430 0.969 1.00 0.00 H new ATOM 468 N ALA A 33 8.104 10.747 3.557 1.00 0.00 N ATOM 469 CA ALA A 33 8.017 10.784 5.045 1.00 0.00 C ATOM 470 C ALA A 33 6.928 9.825 5.519 1.00 0.00 C ATOM 471 O ALA A 33 6.963 9.329 6.626 1.00 0.00 O ATOM 472 CB ALA A 33 7.670 12.197 5.505 1.00 0.00 C ATOM 0 H ALA A 33 7.486 10.075 3.102 1.00 0.00 H new ATOM 0 HA ALA A 33 8.978 10.487 5.465 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.607 12.220 6.593 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.444 12.889 5.171 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.711 12.493 5.080 1.00 0.00 H new ATOM 478 N LYS A 34 5.959 9.561 4.689 1.00 0.00 N ATOM 479 CA LYS A 34 4.872 8.634 5.099 1.00 0.00 C ATOM 480 C LYS A 34 5.500 7.313 5.535 1.00 0.00 C ATOM 481 O LYS A 34 6.373 6.790 4.870 1.00 0.00 O ATOM 482 CB LYS A 34 3.938 8.391 3.911 1.00 0.00 C ATOM 483 CG LYS A 34 2.645 7.737 4.395 1.00 0.00 C ATOM 484 CD LYS A 34 1.733 7.467 3.197 1.00 0.00 C ATOM 485 CE LYS A 34 0.276 7.429 3.662 1.00 0.00 C ATOM 486 NZ LYS A 34 -0.497 6.491 2.799 1.00 0.00 N ATOM 0 H LYS A 34 5.874 9.946 3.748 1.00 0.00 H new ATOM 0 HA LYS A 34 4.300 9.064 5.922 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.715 9.335 3.413 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.427 7.751 3.177 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.868 6.805 4.914 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.141 8.387 5.110 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.865 8.244 2.444 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.001 6.520 2.729 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.224 7.109 4.703 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.159 8.427 3.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.112 5.899 3.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.081 7.034 2.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.161 5.884 2.269 1.00 0.00 H new ATOM 500 N SER A 35 5.071 6.770 6.643 1.00 0.00 N ATOM 501 CA SER A 35 5.658 5.486 7.110 1.00 0.00 C ATOM 502 C SER A 35 4.596 4.393 7.021 1.00 0.00 C ATOM 503 O SER A 35 3.437 4.619 7.307 1.00 0.00 O ATOM 504 CB SER A 35 6.116 5.631 8.562 1.00 0.00 C ATOM 505 OG SER A 35 7.064 6.685 8.651 1.00 0.00 O ATOM 0 H SER A 35 4.342 7.160 7.241 1.00 0.00 H new ATOM 0 HA SER A 35 6.513 5.224 6.486 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.262 5.839 9.206 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.558 4.698 8.911 1.00 0.00 H new ATOM 0 HG SER A 35 7.359 6.782 9.581 1.00 0.00 H new ATOM 511 N GLY A 36 4.972 3.210 6.619 1.00 0.00 N ATOM 512 CA GLY A 36 3.964 2.123 6.510 1.00 0.00 C ATOM 513 C GLY A 36 4.565 0.777 6.911 1.00 0.00 C ATOM 514 O GLY A 36 5.766 0.612 6.990 1.00 0.00 O ATOM 0 H GLY A 36 5.925 2.952 6.364 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.110 2.349 7.149 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.592 2.069 5.487 1.00 0.00 H new ATOM 518 N TYR A 37 3.722 -0.190 7.155 1.00 0.00 N ATOM 519 CA TYR A 37 4.208 -1.543 7.542 1.00 0.00 C ATOM 520 C TYR A 37 3.476 -2.585 6.693 1.00 0.00 C ATOM 521 O TYR A 37 2.428 -2.314 6.140 1.00 0.00 O ATOM 522 CB TYR A 37 3.901 -1.795 9.020 1.00 0.00 C ATOM 523 CG TYR A 37 4.335 -0.603 9.837 1.00 0.00 C ATOM 524 CD1 TYR A 37 5.693 -0.396 10.109 1.00 0.00 C ATOM 525 CD2 TYR A 37 3.377 0.295 10.323 1.00 0.00 C ATOM 526 CE1 TYR A 37 6.093 0.711 10.868 1.00 0.00 C ATOM 527 CE2 TYR A 37 3.777 1.401 11.081 1.00 0.00 C ATOM 528 CZ TYR A 37 5.135 1.610 11.354 1.00 0.00 C ATOM 529 OH TYR A 37 5.529 2.701 12.102 1.00 0.00 O ATOM 0 H TYR A 37 2.708 -0.098 7.102 1.00 0.00 H new ATOM 0 HA TYR A 37 5.284 -1.611 7.380 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.834 -1.972 9.155 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.419 -2.691 9.362 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.431 -1.089 9.734 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.330 0.134 10.113 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.140 0.872 11.079 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.038 2.094 11.456 1.00 0.00 H new ATOM 0 HH TYR A 37 4.741 3.223 12.359 1.00 0.00 H new ATOM 539 N CYS A 38 4.005 -3.772 6.585 1.00 0.00 N ATOM 540 CA CYS A 38 3.319 -4.812 5.772 1.00 0.00 C ATOM 541 C CYS A 38 2.535 -5.741 6.698 1.00 0.00 C ATOM 542 O CYS A 38 3.085 -6.368 7.582 1.00 0.00 O ATOM 543 CB CYS A 38 4.353 -5.616 4.987 1.00 0.00 C ATOM 544 SG CYS A 38 3.519 -6.907 4.035 1.00 0.00 S ATOM 0 H CYS A 38 4.879 -4.065 7.023 1.00 0.00 H new ATOM 0 HA CYS A 38 2.633 -4.335 5.072 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.909 -4.959 4.319 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.076 -6.063 5.669 1.00 0.00 H new ATOM 549 N GLN A 39 1.247 -5.823 6.501 1.00 0.00 N ATOM 550 CA GLN A 39 0.401 -6.695 7.362 1.00 0.00 C ATOM 551 C GLN A 39 -0.205 -7.811 6.511 1.00 0.00 C ATOM 552 O GLN A 39 -0.046 -7.840 5.308 1.00 0.00 O ATOM 553 CB GLN A 39 -0.712 -5.852 7.989 1.00 0.00 C ATOM 554 CG GLN A 39 -0.081 -4.773 8.874 1.00 0.00 C ATOM 555 CD GLN A 39 -1.181 -3.963 9.563 1.00 0.00 C ATOM 556 OE1 GLN A 39 -2.429 -4.195 9.269 1.00 0.00 O flip ATOM 557 NE2 GLN A 39 -0.899 -3.105 10.376 1.00 0.00 N flip ATOM 0 H GLN A 39 0.741 -5.318 5.773 1.00 0.00 H new ATOM 0 HA GLN A 39 1.007 -7.138 8.153 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.320 -5.392 7.210 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.375 -6.484 8.580 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.566 -5.234 9.620 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.545 -4.115 8.271 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.078 -2.923 10.607 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.639 -2.567 10.827 1.00 0.00 H new ATOM 566 N ILE A 40 -0.891 -8.736 7.122 1.00 0.00 N ATOM 567 CA ILE A 40 -1.491 -9.852 6.338 1.00 0.00 C ATOM 568 C ILE A 40 -2.972 -9.569 6.079 1.00 0.00 C ATOM 569 O ILE A 40 -3.613 -8.837 6.806 1.00 0.00 O ATOM 570 CB ILE A 40 -1.341 -11.161 7.119 1.00 0.00 C ATOM 571 CG1 ILE A 40 -2.134 -11.078 8.428 1.00 0.00 C ATOM 572 CG2 ILE A 40 0.136 -11.399 7.436 1.00 0.00 C ATOM 573 CD1 ILE A 40 -2.010 -12.404 9.182 1.00 0.00 C ATOM 0 H ILE A 40 -1.062 -8.768 8.127 1.00 0.00 H new ATOM 0 HA ILE A 40 -0.975 -9.940 5.382 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.724 -11.984 6.516 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -1.757 -10.261 9.043 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -3.182 -10.863 8.218 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.243 -12.330 7.992 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.702 -11.464 6.507 1.00 0.00 H new ATOM 0 HG23 ILE A 40 0.517 -10.573 8.036 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -2.573 -12.347 10.113 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -2.407 -13.211 8.566 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.961 -12.600 9.404 1.00 0.00 H new ATOM 585 N LEU A 41 -3.516 -10.144 5.041 1.00 0.00 N ATOM 586 CA LEU A 41 -4.948 -9.913 4.720 1.00 0.00 C ATOM 587 C LEU A 41 -5.824 -10.763 5.643 1.00 0.00 C ATOM 588 O LEU A 41 -5.444 -11.841 6.055 1.00 0.00 O ATOM 589 CB LEU A 41 -5.202 -10.309 3.266 1.00 0.00 C ATOM 590 CG LEU A 41 -4.263 -9.521 2.350 1.00 0.00 C ATOM 591 CD1 LEU A 41 -4.553 -9.879 0.892 1.00 0.00 C ATOM 592 CD2 LEU A 41 -4.490 -8.022 2.558 1.00 0.00 C ATOM 0 H LEU A 41 -3.025 -10.767 4.400 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.192 -8.860 4.863 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.040 -11.379 3.136 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.240 -10.109 3.000 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.229 -9.771 2.588 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -3.884 -9.318 0.240 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.395 -10.947 0.741 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.587 -9.628 0.654 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.822 -7.459 1.906 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.524 -7.774 2.319 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.286 -7.764 3.597 1.00 0.00 H new ATOM 604 N GLY A 42 -6.997 -10.289 5.973 1.00 0.00 N ATOM 605 CA GLY A 42 -7.889 -11.078 6.870 1.00 0.00 C ATOM 606 C GLY A 42 -8.029 -12.495 6.317 1.00 0.00 C ATOM 607 O GLY A 42 -8.099 -13.458 7.055 1.00 0.00 O ATOM 0 H GLY A 42 -7.374 -9.394 5.661 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.477 -11.107 7.879 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.868 -10.603 6.939 1.00 0.00 H new ATOM 611 N THR A 43 -8.059 -12.631 5.021 1.00 0.00 N ATOM 612 CA THR A 43 -8.178 -13.982 4.411 1.00 0.00 C ATOM 613 C THR A 43 -6.779 -14.480 4.050 1.00 0.00 C ATOM 614 O THR A 43 -5.894 -14.519 4.880 1.00 0.00 O ATOM 615 CB THR A 43 -9.038 -13.902 3.146 1.00 0.00 C ATOM 616 OG1 THR A 43 -8.485 -12.938 2.260 1.00 0.00 O ATOM 617 CG2 THR A 43 -10.464 -13.495 3.521 1.00 0.00 C ATOM 0 H THR A 43 -8.006 -11.860 4.356 1.00 0.00 H new ATOM 0 HA THR A 43 -8.647 -14.668 5.116 1.00 0.00 H new ATOM 0 HB THR A 43 -9.058 -14.876 2.657 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.033 -12.887 1.449 1.00 0.00 H new ATOM 0 HG21 THR A 43 -11.075 -13.438 2.620 1.00 0.00 H new ATOM 0 HG22 THR A 43 -10.887 -14.235 4.200 1.00 0.00 H new ATOM 0 HG23 THR A 43 -10.448 -12.521 4.010 1.00 0.00 H new ATOM 625 N TYR A 44 -6.568 -14.849 2.815 1.00 0.00 N ATOM 626 CA TYR A 44 -5.220 -15.330 2.401 1.00 0.00 C ATOM 627 C TYR A 44 -4.579 -14.284 1.489 1.00 0.00 C ATOM 628 O TYR A 44 -5.157 -13.864 0.506 1.00 0.00 O ATOM 629 CB TYR A 44 -5.358 -16.652 1.642 1.00 0.00 C ATOM 630 CG TYR A 44 -5.989 -17.687 2.542 1.00 0.00 C ATOM 631 CD1 TYR A 44 -5.211 -18.345 3.504 1.00 0.00 C ATOM 632 CD2 TYR A 44 -7.349 -17.990 2.415 1.00 0.00 C ATOM 633 CE1 TYR A 44 -5.795 -19.304 4.339 1.00 0.00 C ATOM 634 CE2 TYR A 44 -7.933 -18.951 3.251 1.00 0.00 C ATOM 635 CZ TYR A 44 -7.156 -19.607 4.212 1.00 0.00 C ATOM 636 OH TYR A 44 -7.732 -20.554 5.035 1.00 0.00 O ATOM 0 H TYR A 44 -7.271 -14.838 2.076 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.597 -15.485 3.282 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.969 -16.509 0.750 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -4.379 -16.995 1.307 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.161 -18.112 3.601 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -7.948 -17.483 1.673 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -5.196 -19.810 5.081 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -8.983 -19.185 3.154 1.00 0.00 H new ATOM 0 HH TYR A 44 -8.683 -20.643 4.816 1.00 0.00 H new ATOM 646 N GLY A 45 -3.389 -13.853 1.810 1.00 0.00 N ATOM 647 CA GLY A 45 -2.716 -12.830 0.963 1.00 0.00 C ATOM 648 C GLY A 45 -1.962 -11.842 1.857 1.00 0.00 C ATOM 649 O GLY A 45 -1.879 -12.013 3.056 1.00 0.00 O ATOM 0 H GLY A 45 -2.855 -14.165 2.621 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.025 -13.312 0.272 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.453 -12.301 0.359 1.00 0.00 H new ATOM 653 N ASN A 46 -1.416 -10.807 1.280 1.00 0.00 N ATOM 654 CA ASN A 46 -0.671 -9.803 2.089 1.00 0.00 C ATOM 655 C ASN A 46 -0.969 -8.399 1.563 1.00 0.00 C ATOM 656 O ASN A 46 -1.228 -8.207 0.392 1.00 0.00 O ATOM 657 CB ASN A 46 0.831 -10.080 1.994 1.00 0.00 C ATOM 658 CG ASN A 46 1.578 -9.187 2.987 1.00 0.00 C ATOM 659 OD1 ASN A 46 1.107 -8.126 3.343 1.00 0.00 O ATOM 660 ND2 ASN A 46 2.730 -9.576 3.457 1.00 0.00 N ATOM 0 H ASN A 46 -1.454 -10.613 0.279 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.985 -9.872 3.130 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.032 -11.129 2.209 1.00 0.00 H new ATOM 0 HB3 ASN A 46 1.183 -9.889 0.980 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.234 -8.989 4.122 1.00 0.00 H new ATOM 0 HD22 ASN A 46 3.128 -10.467 3.159 1.00 0.00 H new ATOM 667 N GLY A 47 -0.928 -7.412 2.416 1.00 0.00 N ATOM 668 CA GLY A 47 -1.202 -6.022 1.959 1.00 0.00 C ATOM 669 C GLY A 47 -0.240 -5.055 2.652 1.00 0.00 C ATOM 670 O GLY A 47 0.431 -5.406 3.603 1.00 0.00 O ATOM 0 H GLY A 47 -0.717 -7.509 3.409 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.085 -5.954 0.877 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.233 -5.750 2.186 1.00 0.00 H new ATOM 674 N CYS A 48 -0.167 -3.838 2.184 1.00 0.00 N ATOM 675 CA CYS A 48 0.749 -2.850 2.817 1.00 0.00 C ATOM 676 C CYS A 48 -0.053 -1.906 3.710 1.00 0.00 C ATOM 677 O CYS A 48 -1.211 -1.637 3.462 1.00 0.00 O ATOM 678 CB CYS A 48 1.460 -2.042 1.732 1.00 0.00 C ATOM 679 SG CYS A 48 3.022 -2.849 1.301 1.00 0.00 S ATOM 0 H CYS A 48 -0.703 -3.487 1.390 1.00 0.00 H new ATOM 0 HA CYS A 48 1.488 -3.379 3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.825 -1.961 0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.648 -1.028 2.084 1.00 0.00 H new ATOM 684 N TRP A 49 0.556 -1.404 4.751 1.00 0.00 N ATOM 685 CA TRP A 49 -0.160 -0.478 5.672 1.00 0.00 C ATOM 686 C TRP A 49 0.582 0.860 5.716 1.00 0.00 C ATOM 687 O TRP A 49 1.741 0.913 6.067 1.00 0.00 O ATOM 688 CB TRP A 49 -0.181 -1.102 7.072 1.00 0.00 C ATOM 689 CG TRP A 49 -1.337 -0.565 7.851 1.00 0.00 C ATOM 690 CD1 TRP A 49 -1.282 0.496 8.685 1.00 0.00 C ATOM 691 CD2 TRP A 49 -2.709 -1.050 7.893 1.00 0.00 C ATOM 692 NE1 TRP A 49 -2.537 0.701 9.231 1.00 0.00 N ATOM 693 CE2 TRP A 49 -3.450 -0.228 8.773 1.00 0.00 C ATOM 694 CE3 TRP A 49 -3.375 -2.111 7.255 1.00 0.00 C ATOM 695 CZ2 TRP A 49 -4.807 -0.451 9.013 1.00 0.00 C ATOM 696 CZ3 TRP A 49 -4.740 -2.339 7.494 1.00 0.00 C ATOM 697 CH2 TRP A 49 -5.454 -1.510 8.371 1.00 0.00 C ATOM 0 H TRP A 49 1.525 -1.598 5.003 1.00 0.00 H new ATOM 0 HA TRP A 49 -1.180 -0.312 5.325 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -0.256 -2.187 6.995 1.00 0.00 H new ATOM 0 HB3 TRP A 49 0.752 -0.883 7.591 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -0.402 1.088 8.892 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -2.760 1.446 9.890 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -2.834 -2.754 6.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -5.352 0.190 9.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -5.242 -3.157 7.000 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -6.504 -1.690 8.550 1.00 0.00 H new ATOM 708 N CYS A 50 -0.074 1.940 5.364 1.00 0.00 N ATOM 709 CA CYS A 50 0.607 3.274 5.390 1.00 0.00 C ATOM 710 C CYS A 50 -0.096 4.192 6.392 1.00 0.00 C ATOM 711 O CYS A 50 -1.303 4.327 6.383 1.00 0.00 O ATOM 712 CB CYS A 50 0.561 3.902 3.996 1.00 0.00 C ATOM 713 SG CYS A 50 1.837 3.154 2.950 1.00 0.00 S ATOM 0 H CYS A 50 -1.048 1.956 5.061 1.00 0.00 H new ATOM 0 HA CYS A 50 1.646 3.142 5.691 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.423 3.752 3.551 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.718 4.978 4.066 1.00 0.00 H new ATOM 718 N ILE A 51 0.655 4.817 7.266 1.00 0.00 N ATOM 719 CA ILE A 51 0.041 5.721 8.283 1.00 0.00 C ATOM 720 C ILE A 51 0.721 7.095 8.262 1.00 0.00 C ATOM 721 O ILE A 51 1.911 7.211 8.034 1.00 0.00 O ATOM 722 CB ILE A 51 0.193 5.097 9.669 1.00 0.00 C ATOM 723 CG1 ILE A 51 -0.572 3.774 9.710 1.00 0.00 C ATOM 724 CG2 ILE A 51 -0.376 6.048 10.723 1.00 0.00 C ATOM 725 CD1 ILE A 51 0.109 2.817 10.686 1.00 0.00 C ATOM 0 H ILE A 51 1.671 4.738 7.317 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.015 5.851 8.048 1.00 0.00 H new ATOM 0 HB ILE A 51 1.248 4.918 9.877 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -1.603 3.948 10.016 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.606 3.331 8.715 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -0.267 5.602 11.712 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.165 6.994 10.690 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.432 6.227 10.520 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -0.438 1.875 10.713 1.00 0.00 H new ATOM 0 HD12 ILE A 51 1.133 2.633 10.360 1.00 0.00 H new ATOM 0 HD13 ILE A 51 0.119 3.260 11.682 1.00 0.00 H new ATOM 737 N ALA A 52 -0.036 8.133 8.510 1.00 0.00 N ATOM 738 CA ALA A 52 0.540 9.509 8.523 1.00 0.00 C ATOM 739 C ALA A 52 -0.585 10.522 8.744 1.00 0.00 C ATOM 740 O ALA A 52 -0.358 11.630 9.187 1.00 0.00 O ATOM 741 CB ALA A 52 1.221 9.797 7.186 1.00 0.00 C ATOM 0 H ALA A 52 -1.036 8.085 8.705 1.00 0.00 H new ATOM 0 HA ALA A 52 1.273 9.587 9.326 1.00 0.00 H new ATOM 0 HB1 ALA A 52 1.640 10.803 7.200 1.00 0.00 H new ATOM 0 HB2 ALA A 52 2.020 9.074 7.021 1.00 0.00 H new ATOM 0 HB3 ALA A 52 0.490 9.720 6.381 1.00 0.00 H new ATOM 747 N LEU A 53 -1.797 10.150 8.434 1.00 0.00 N ATOM 748 CA LEU A 53 -2.940 11.089 8.618 1.00 0.00 C ATOM 749 C LEU A 53 -4.226 10.272 8.844 1.00 0.00 C ATOM 750 O LEU A 53 -4.491 9.334 8.118 1.00 0.00 O ATOM 751 CB LEU A 53 -3.082 11.945 7.350 1.00 0.00 C ATOM 752 CG LEU A 53 -4.207 12.973 7.514 1.00 0.00 C ATOM 753 CD1 LEU A 53 -3.692 14.185 8.295 1.00 0.00 C ATOM 754 CD2 LEU A 53 -4.676 13.431 6.131 1.00 0.00 C ATOM 0 H LEU A 53 -2.045 9.234 8.060 1.00 0.00 H new ATOM 0 HA LEU A 53 -2.768 11.736 9.478 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -2.142 12.457 7.144 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -3.291 11.304 6.494 1.00 0.00 H new ATOM 0 HG LEU A 53 -5.035 12.517 8.057 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -4.495 14.913 8.409 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -3.350 13.865 9.279 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -2.863 14.641 7.754 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -5.476 14.162 6.242 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -3.842 13.884 5.596 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -5.044 12.573 5.569 1.00 0.00 H new ATOM 766 N PRO A 54 -5.026 10.616 9.831 1.00 0.00 N ATOM 767 CA PRO A 54 -6.291 9.886 10.118 1.00 0.00 C ATOM 768 C PRO A 54 -7.011 9.450 8.839 1.00 0.00 C ATOM 769 O PRO A 54 -6.792 9.994 7.776 1.00 0.00 O ATOM 770 CB PRO A 54 -7.121 10.913 10.882 1.00 0.00 C ATOM 771 CG PRO A 54 -6.125 11.773 11.593 1.00 0.00 C ATOM 772 CD PRO A 54 -4.822 11.723 10.784 1.00 0.00 C ATOM 0 HA PRO A 54 -6.118 8.963 10.672 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -7.738 11.503 10.204 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -7.796 10.428 11.587 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -6.489 12.797 11.673 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -5.961 11.413 12.609 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -4.639 12.665 10.266 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -3.961 11.540 11.427 1.00 0.00 H new ATOM 780 N ASP A 55 -7.860 8.463 8.930 1.00 0.00 N ATOM 781 CA ASP A 55 -8.580 7.984 7.716 1.00 0.00 C ATOM 782 C ASP A 55 -9.744 8.922 7.392 1.00 0.00 C ATOM 783 O ASP A 55 -10.685 9.049 8.150 1.00 0.00 O ATOM 784 CB ASP A 55 -9.119 6.575 7.966 1.00 0.00 C ATOM 785 CG ASP A 55 -9.743 6.031 6.679 1.00 0.00 C ATOM 786 OD1 ASP A 55 -9.646 6.705 5.666 1.00 0.00 O ATOM 787 OD2 ASP A 55 -10.307 4.950 6.728 1.00 0.00 O ATOM 0 H ASP A 55 -8.086 7.968 9.792 1.00 0.00 H new ATOM 0 HA ASP A 55 -7.887 7.970 6.874 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -8.314 5.920 8.297 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.862 6.595 8.763 1.00 0.00 H new ATOM 792 N ASN A 56 -9.689 9.568 6.260 1.00 0.00 N ATOM 793 CA ASN A 56 -10.789 10.491 5.864 1.00 0.00 C ATOM 794 C ASN A 56 -10.922 10.470 4.341 1.00 0.00 C ATOM 795 O ASN A 56 -12.002 10.339 3.800 1.00 0.00 O ATOM 796 CB ASN A 56 -10.466 11.912 6.332 1.00 0.00 C ATOM 797 CG ASN A 56 -10.315 11.927 7.854 1.00 0.00 C ATOM 798 OD1 ASN A 56 -11.071 11.287 8.558 1.00 0.00 O ATOM 799 ND2 ASN A 56 -9.364 12.637 8.397 1.00 0.00 N ATOM 0 H ASN A 56 -8.925 9.495 5.589 1.00 0.00 H new ATOM 0 HA ASN A 56 -11.724 10.171 6.324 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -9.547 12.261 5.861 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -11.259 12.595 6.028 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -9.256 12.654 9.411 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.729 13.175 7.807 1.00 0.00 H new ATOM 806 N VAL A 57 -9.823 10.588 3.651 1.00 0.00 N ATOM 807 CA VAL A 57 -9.857 10.565 2.163 1.00 0.00 C ATOM 808 C VAL A 57 -8.820 9.556 1.662 1.00 0.00 C ATOM 809 O VAL A 57 -7.787 9.924 1.140 1.00 0.00 O ATOM 810 CB VAL A 57 -9.523 11.955 1.622 1.00 0.00 C ATOM 811 CG1 VAL A 57 -9.751 11.984 0.109 1.00 0.00 C ATOM 812 CG2 VAL A 57 -10.425 12.993 2.293 1.00 0.00 C ATOM 0 H VAL A 57 -8.895 10.700 4.058 1.00 0.00 H new ATOM 0 HA VAL A 57 -10.850 10.278 1.819 1.00 0.00 H new ATOM 0 HB VAL A 57 -8.480 12.186 1.836 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.513 12.976 -0.276 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.109 11.245 -0.370 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.794 11.752 -0.106 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -10.188 13.985 1.908 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.468 12.761 2.079 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -10.263 12.974 3.371 1.00 0.00 H new ATOM 822 N PRO A 58 -9.095 8.291 1.835 1.00 0.00 N ATOM 823 CA PRO A 58 -8.175 7.200 1.412 1.00 0.00 C ATOM 824 C PRO A 58 -8.266 6.904 -0.090 1.00 0.00 C ATOM 825 O PRO A 58 -7.695 7.607 -0.901 1.00 0.00 O ATOM 826 CB PRO A 58 -8.654 6.004 2.234 1.00 0.00 C ATOM 827 CG PRO A 58 -10.111 6.242 2.455 1.00 0.00 C ATOM 828 CD PRO A 58 -10.319 7.760 2.457 1.00 0.00 C ATOM 0 HA PRO A 58 -7.129 7.456 1.578 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -8.484 5.067 1.703 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -8.118 5.936 3.180 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -10.702 5.772 1.669 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -10.434 5.807 3.401 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -11.208 8.041 1.892 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -10.450 8.143 3.469 1.00 0.00 H new ATOM 836 N ILE A 59 -8.977 5.872 -0.465 1.00 0.00 N ATOM 837 CA ILE A 59 -9.106 5.533 -1.908 1.00 0.00 C ATOM 838 C ILE A 59 -10.585 5.403 -2.269 1.00 0.00 C ATOM 839 O ILE A 59 -11.326 4.661 -1.656 1.00 0.00 O ATOM 840 CB ILE A 59 -8.383 4.211 -2.211 1.00 0.00 C ATOM 841 CG1 ILE A 59 -8.275 3.349 -0.944 1.00 0.00 C ATOM 842 CG2 ILE A 59 -6.976 4.513 -2.731 1.00 0.00 C ATOM 843 CD1 ILE A 59 -9.668 2.900 -0.502 1.00 0.00 C ATOM 0 H ILE A 59 -9.475 5.249 0.171 1.00 0.00 H new ATOM 0 HA ILE A 59 -8.652 6.326 -2.501 1.00 0.00 H new ATOM 0 HB ILE A 59 -8.955 3.665 -2.961 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -7.647 2.479 -1.137 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -7.796 3.917 -0.146 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.459 3.578 -2.947 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.045 5.109 -3.641 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.420 5.068 -1.975 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -9.585 2.289 0.397 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -10.282 3.775 -0.291 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -10.131 2.315 -1.297 1.00 0.00 H new ATOM 855 N ARG A 60 -11.020 6.121 -3.265 1.00 0.00 N ATOM 856 CA ARG A 60 -12.449 6.041 -3.675 1.00 0.00 C ATOM 857 C ARG A 60 -12.768 4.614 -4.119 1.00 0.00 C ATOM 858 O ARG A 60 -13.860 4.118 -3.922 1.00 0.00 O ATOM 859 CB ARG A 60 -12.685 7.005 -4.834 1.00 0.00 C ATOM 860 CG ARG A 60 -12.388 8.432 -4.374 1.00 0.00 C ATOM 861 CD ARG A 60 -11.321 9.044 -5.281 1.00 0.00 C ATOM 862 NE ARG A 60 -11.100 10.468 -4.898 1.00 0.00 N ATOM 863 CZ ARG A 60 -11.960 11.381 -5.257 1.00 0.00 C ATOM 864 NH1 ARG A 60 -13.014 11.049 -5.951 1.00 0.00 N ATOM 865 NH2 ARG A 60 -11.766 12.627 -4.922 1.00 0.00 N ATOM 0 H ARG A 60 -10.447 6.761 -3.814 1.00 0.00 H new ATOM 0 HA ARG A 60 -13.093 6.309 -2.838 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -12.045 6.742 -5.677 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -13.716 6.930 -5.180 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -13.297 9.033 -4.406 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -12.044 8.429 -3.340 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -10.390 8.484 -5.194 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -11.635 8.981 -6.323 1.00 0.00 H new ATOM 0 HE ARG A 60 -10.276 10.728 -4.355 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -13.166 10.075 -6.213 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -13.686 11.763 -6.231 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -10.942 12.887 -4.380 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -12.438 13.341 -5.203 1.00 0.00 H new ATOM 879 N ILE A 61 -11.819 3.952 -4.721 1.00 0.00 N ATOM 880 CA ILE A 61 -12.055 2.557 -5.184 1.00 0.00 C ATOM 881 C ILE A 61 -12.349 1.667 -3.962 1.00 0.00 C ATOM 882 O ILE A 61 -11.690 1.782 -2.947 1.00 0.00 O ATOM 883 CB ILE A 61 -10.793 2.060 -5.899 1.00 0.00 C ATOM 884 CG1 ILE A 61 -10.465 3.005 -7.057 1.00 0.00 C ATOM 885 CG2 ILE A 61 -11.016 0.650 -6.448 1.00 0.00 C ATOM 886 CD1 ILE A 61 -8.990 3.408 -6.986 1.00 0.00 C ATOM 0 H ILE A 61 -10.887 4.319 -4.913 1.00 0.00 H new ATOM 0 HA ILE A 61 -12.903 2.519 -5.868 1.00 0.00 H new ATOM 0 HB ILE A 61 -9.967 2.038 -5.188 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -10.674 2.517 -8.009 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -11.098 3.891 -7.007 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -10.112 0.309 -6.953 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -11.250 -0.027 -5.627 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -11.845 0.662 -7.156 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -8.757 4.081 -7.811 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -8.796 3.913 -6.040 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -8.366 2.517 -7.057 1.00 0.00 H new ATOM 898 N PRO A 62 -13.329 0.790 -4.040 1.00 0.00 N ATOM 899 CA PRO A 62 -13.683 -0.105 -2.898 1.00 0.00 C ATOM 900 C PRO A 62 -12.542 -1.055 -2.523 1.00 0.00 C ATOM 901 O PRO A 62 -12.649 -1.832 -1.595 1.00 0.00 O ATOM 902 CB PRO A 62 -14.900 -0.896 -3.390 1.00 0.00 C ATOM 903 CG PRO A 62 -14.906 -0.762 -4.876 1.00 0.00 C ATOM 904 CD PRO A 62 -14.200 0.551 -5.205 1.00 0.00 C ATOM 0 HA PRO A 62 -13.885 0.472 -1.995 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -14.831 -1.943 -3.093 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -15.821 -0.503 -2.959 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -14.393 -1.604 -5.342 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -15.926 -0.759 -5.259 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -13.622 0.473 -6.126 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -14.913 1.364 -5.344 1.00 0.00 H new ATOM 912 N GLY A 63 -11.451 -1.001 -3.236 1.00 0.00 N ATOM 913 CA GLY A 63 -10.310 -1.903 -2.921 1.00 0.00 C ATOM 914 C GLY A 63 -10.378 -3.144 -3.811 1.00 0.00 C ATOM 915 O GLY A 63 -9.677 -4.113 -3.598 1.00 0.00 O ATOM 0 H GLY A 63 -11.301 -0.370 -4.024 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.366 -1.381 -3.079 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.342 -2.194 -1.871 1.00 0.00 H new ATOM 919 N LYS A 64 -11.219 -3.122 -4.808 1.00 0.00 N ATOM 920 CA LYS A 64 -11.332 -4.300 -5.713 1.00 0.00 C ATOM 921 C LYS A 64 -9.970 -4.586 -6.350 1.00 0.00 C ATOM 922 O LYS A 64 -9.628 -5.720 -6.619 1.00 0.00 O ATOM 923 CB LYS A 64 -12.365 -4.005 -6.805 1.00 0.00 C ATOM 924 CG LYS A 64 -11.854 -2.881 -7.709 1.00 0.00 C ATOM 925 CD LYS A 64 -12.945 -2.496 -8.711 1.00 0.00 C ATOM 926 CE LYS A 64 -12.346 -1.604 -9.799 1.00 0.00 C ATOM 927 NZ LYS A 64 -11.936 -2.443 -10.960 1.00 0.00 N ATOM 0 H LYS A 64 -11.833 -2.339 -5.035 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.651 -5.172 -5.142 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -12.551 -4.903 -7.395 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -13.314 -3.718 -6.353 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -11.575 -2.015 -7.108 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -10.957 -3.204 -8.238 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -13.377 -3.392 -9.157 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.754 -1.973 -8.201 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.076 -0.858 -10.115 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -11.486 -1.062 -9.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -10.929 -2.284 -11.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -12.090 -3.447 -10.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -12.503 -2.184 -11.793 1.00 0.00 H new ATOM 941 N CYS A 65 -9.189 -3.568 -6.589 1.00 0.00 N ATOM 942 CA CYS A 65 -7.846 -3.782 -7.204 1.00 0.00 C ATOM 943 C CYS A 65 -7.994 -4.528 -8.534 1.00 0.00 C ATOM 944 O CYS A 65 -7.023 -4.796 -9.214 1.00 0.00 O ATOM 945 CB CYS A 65 -6.974 -4.605 -6.252 1.00 0.00 C ATOM 946 SG CYS A 65 -6.876 -3.771 -4.648 1.00 0.00 S ATOM 0 H CYS A 65 -9.422 -2.596 -6.385 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.377 -2.815 -7.386 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -7.393 -5.604 -6.129 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.975 -4.728 -6.671 1.00 0.00 H new ATOM 951 N HIS A 66 -9.197 -4.863 -8.914 1.00 0.00 N ATOM 952 CA HIS A 66 -9.395 -5.588 -10.201 1.00 0.00 C ATOM 953 C HIS A 66 -9.567 -4.575 -11.334 1.00 0.00 C ATOM 954 O HIS A 66 -8.976 -3.511 -11.245 1.00 0.00 O ATOM 955 CB HIS A 66 -10.644 -6.466 -10.109 1.00 0.00 C ATOM 956 CG HIS A 66 -10.459 -7.491 -9.023 1.00 0.00 C ATOM 957 ND1 HIS A 66 -10.949 -7.304 -7.738 1.00 0.00 N ATOM 958 CD2 HIS A 66 -9.837 -8.715 -9.013 1.00 0.00 C ATOM 959 CE1 HIS A 66 -10.615 -8.389 -7.014 1.00 0.00 C ATOM 960 NE2 HIS A 66 -9.938 -9.275 -7.745 1.00 0.00 N ATOM 961 OXT HIS A 66 -10.288 -4.879 -12.270 1.00 0.00 O ATOM 0 H HIS A 66 -10.050 -4.666 -8.390 1.00 0.00 H new ATOM 0 HA HIS A 66 -8.526 -6.215 -10.401 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -11.519 -5.851 -9.898 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.825 -6.961 -11.063 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -9.345 -9.172 -9.859 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.864 -8.525 -5.972 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -9.571 -10.176 -7.438 1.00 0.00 H new