USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 364 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 22 CYS SG : rot -148:sc= 0.521 USER MOD Set 1.2: A 25 CYS SG : rot 48:sc= 1.54 USER MOD Set 1.3: A 44 CYS SG : rot -66:sc= -0.868 USER MOD Set 1.4: A 47 CYS SG : rot 71:sc= 1.38 USER MOD Set 2.1: A 5 CYS SG : rot 137:sc= 0.469 USER MOD Set 2.2: A 8 CYS SG : rot -64:sc= -0.592 USER MOD Set 2.3: A 30 CYS SG : rot 180:sc= -0.735 USER MOD Set 2.4: A 33 CYS SG : rot 84:sc= -0.865 USER MOD Set 3.1: A 16 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -1.51 K(o=-1.5,f=-0.67) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0673 USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.162) USER MOD Single : A 20 ASN : amide:sc= -2.74! C(o=-2.7!,f=-3.4!) USER MOD Single : A 21 THR OG1 : rot 94:sc= 0.101 USER MOD Single : A 26 ASN : amide:sc= -3.19! C(o=-3.2!,f=-2.4!) USER MOD Single : A 27 HIS : no HD1:sc= -0.0313 X(o=-0.031,f=-0.1) USER MOD Single : A 36 GLN : amide:sc= -5.98! C(o=-6!,f=-2.2!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.0376 K(o=-0.038,f=-1.2) USER MOD Single : A 41 THR OG1 : rot 80:sc= -0.919 USER MOD Single : A 45 LYS NZ :NH3+ 158:sc= 0.442 (180deg=0.222) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 10.458 9.344 9.959 1.00 0.00 N ATOM 13 CA ASP A 2 11.753 9.032 9.365 1.00 0.00 C ATOM 14 C ASP A 2 11.581 8.346 8.013 1.00 0.00 C ATOM 15 O ASP A 2 12.559 8.061 7.321 1.00 0.00 O ATOM 16 CB ASP A 2 12.567 8.141 10.304 1.00 0.00 C ATOM 17 CG ASP A 2 13.030 8.877 11.545 1.00 0.00 C ATOM 18 OD1 ASP A 2 13.345 10.081 11.439 1.00 0.00 O ATOM 19 OD2 ASP A 2 13.075 8.251 12.624 1.00 0.00 O ATOM 0 HA ASP A 2 12.289 9.968 9.210 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.964 7.282 10.599 1.00 0.00 H new ATOM 0 HB3 ASP A 2 13.435 7.753 9.770 1.00 0.00 H new ATOM 24 N ARG A 3 10.332 8.082 7.646 1.00 0.00 N ATOM 25 CA ARG A 3 10.032 7.426 6.378 1.00 0.00 C ATOM 26 C ARG A 3 10.185 5.913 6.498 1.00 0.00 C ATOM 27 O ARG A 3 11.110 5.325 5.938 1.00 0.00 O ATOM 28 CB ARG A 3 10.949 7.956 5.275 1.00 0.00 C ATOM 29 CG ARG A 3 11.232 9.446 5.382 1.00 0.00 C ATOM 30 CD ARG A 3 10.752 10.193 4.147 1.00 0.00 C ATOM 31 NE ARG A 3 10.191 11.500 4.481 1.00 0.00 N ATOM 32 CZ ARG A 3 10.929 12.586 4.685 1.00 0.00 C ATOM 33 NH1 ARG A 3 12.249 12.522 4.588 1.00 0.00 N ATOM 34 NH2 ARG A 3 10.345 13.739 4.986 1.00 0.00 N ATOM 0 H ARG A 3 9.512 8.312 8.207 1.00 0.00 H new ATOM 0 HA ARG A 3 8.997 7.650 6.119 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.893 7.412 5.307 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.495 7.750 4.306 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.739 9.849 6.267 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.302 9.606 5.513 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.584 10.322 3.455 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.999 9.596 3.632 1.00 0.00 H new ATOM 0 HE ARG A 3 9.178 11.583 4.562 1.00 0.00 H new ATOM 0 HH11 ARG A 3 12.701 11.638 4.356 1.00 0.00 H new ATOM 0 HH12 ARG A 3 12.813 13.357 4.745 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.329 13.792 5.061 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.912 14.572 5.143 1.00 0.00 H new ATOM 48 N THR A 4 9.271 5.288 7.235 1.00 0.00 N ATOM 49 CA THR A 4 9.306 3.844 7.431 1.00 0.00 C ATOM 50 C THR A 4 8.013 3.193 6.952 1.00 0.00 C ATOM 51 O THR A 4 6.932 3.768 7.079 1.00 0.00 O ATOM 52 CB THR A 4 9.530 3.484 8.912 1.00 0.00 C ATOM 53 OG1 THR A 4 9.816 4.666 9.667 1.00 0.00 O ATOM 54 CG2 THR A 4 10.675 2.492 9.060 1.00 0.00 C ATOM 0 H THR A 4 8.498 5.759 7.705 1.00 0.00 H new ATOM 0 HA THR A 4 10.141 3.465 6.842 1.00 0.00 H new ATOM 0 HB THR A 4 8.618 3.023 9.293 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.955 4.428 10.607 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.815 2.252 10.114 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.441 1.581 8.509 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.590 2.931 8.663 1.00 0.00 H new ATOM 62 N CYS A 5 8.131 1.990 6.400 1.00 0.00 N ATOM 63 CA CYS A 5 6.973 1.259 5.902 1.00 0.00 C ATOM 64 C CYS A 5 5.834 1.286 6.917 1.00 0.00 C ATOM 65 O CYS A 5 6.065 1.396 8.121 1.00 0.00 O ATOM 66 CB CYS A 5 7.352 -0.188 5.585 1.00 0.00 C ATOM 67 SG CYS A 5 6.116 -1.082 4.590 1.00 0.00 S ATOM 0 H CYS A 5 9.019 1.501 6.286 1.00 0.00 H new ATOM 0 HA CYS A 5 6.635 1.747 4.988 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.304 -0.195 5.054 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.506 -0.725 6.521 1.00 0.00 H new ATOM 0 HG CYS A 5 6.718 -1.771 3.666 1.00 0.00 H new ATOM 72 N ALA A 6 4.604 1.186 6.423 1.00 0.00 N ATOM 73 CA ALA A 6 3.430 1.197 7.286 1.00 0.00 C ATOM 74 C ALA A 6 2.886 -0.213 7.491 1.00 0.00 C ATOM 75 O ALA A 6 1.824 -0.399 8.084 1.00 0.00 O ATOM 76 CB ALA A 6 2.354 2.100 6.703 1.00 0.00 C ATOM 0 H ALA A 6 4.395 1.096 5.429 1.00 0.00 H new ATOM 0 HA ALA A 6 3.729 1.588 8.259 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.483 2.098 7.358 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.740 3.116 6.615 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.067 1.734 5.717 1.00 0.00 H new ATOM 82 N ARG A 7 3.621 -1.204 6.994 1.00 0.00 N ATOM 83 CA ARG A 7 3.209 -2.597 7.120 1.00 0.00 C ATOM 84 C ARG A 7 4.294 -3.423 7.804 1.00 0.00 C ATOM 85 O ARG A 7 4.001 -4.319 8.595 1.00 0.00 O ATOM 86 CB ARG A 7 2.897 -3.185 5.743 1.00 0.00 C ATOM 87 CG ARG A 7 2.103 -2.249 4.846 1.00 0.00 C ATOM 88 CD ARG A 7 0.873 -1.708 5.557 1.00 0.00 C ATOM 89 NE ARG A 7 0.379 -2.630 6.576 1.00 0.00 N ATOM 90 CZ ARG A 7 -0.345 -2.249 7.623 1.00 0.00 C ATOM 91 NH1 ARG A 7 -0.659 -0.972 7.787 1.00 0.00 N ATOM 92 NH2 ARG A 7 -0.758 -3.148 8.508 1.00 0.00 N ATOM 0 H ARG A 7 4.504 -1.068 6.501 1.00 0.00 H new ATOM 0 HA ARG A 7 2.309 -2.631 7.734 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.833 -3.443 5.247 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.338 -4.112 5.871 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.737 -1.420 4.531 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.799 -2.779 3.943 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.114 -0.751 6.020 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.086 -1.519 4.827 1.00 0.00 H new ATOM 0 HE ARG A 7 0.602 -3.621 6.479 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.345 -0.278 7.108 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.215 -0.683 8.592 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.520 -4.132 8.385 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.314 -2.855 9.311 1.00 0.00 H new ATOM 106 N CYS A 8 5.550 -3.116 7.493 1.00 0.00 N ATOM 107 CA CYS A 8 6.679 -3.830 8.076 1.00 0.00 C ATOM 108 C CYS A 8 7.546 -2.890 8.908 1.00 0.00 C ATOM 109 O CYS A 8 8.402 -3.334 9.673 1.00 0.00 O ATOM 110 CB CYS A 8 7.522 -4.478 6.976 1.00 0.00 C ATOM 111 SG CYS A 8 8.257 -3.291 5.805 1.00 0.00 S ATOM 0 H CYS A 8 5.811 -2.377 6.840 1.00 0.00 H new ATOM 0 HA CYS A 8 6.286 -4.608 8.730 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.321 -5.057 7.439 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.899 -5.180 6.422 1.00 0.00 H new ATOM 0 HG CYS A 8 7.311 -2.686 5.150 1.00 0.00 H new ATOM 116 N GLN A 9 7.317 -1.590 8.753 1.00 0.00 N ATOM 117 CA GLN A 9 8.078 -0.587 9.490 1.00 0.00 C ATOM 118 C GLN A 9 9.566 -0.699 9.183 1.00 0.00 C ATOM 119 O GLN A 9 10.382 -0.893 10.083 1.00 0.00 O ATOM 120 CB GLN A 9 7.841 -0.741 10.994 1.00 0.00 C ATOM 121 CG GLN A 9 6.651 0.053 11.507 1.00 0.00 C ATOM 122 CD GLN A 9 5.330 -0.467 10.974 1.00 0.00 C ATOM 123 OE1 GLN A 9 4.842 -1.513 11.402 1.00 0.00 O ATOM 124 NE2 GLN A 9 4.742 0.264 10.033 1.00 0.00 N ATOM 0 H GLN A 9 6.611 -1.206 8.124 1.00 0.00 H new ATOM 0 HA GLN A 9 7.735 0.398 9.174 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.689 -1.796 11.223 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.736 -0.424 11.529 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.638 0.018 12.596 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.767 1.099 11.223 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.181 1.125 9.707 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.851 -0.036 9.637 1.00 0.00 H new ATOM 133 N GLU A 10 9.913 -0.577 7.905 1.00 0.00 N ATOM 134 CA GLU A 10 11.306 -0.666 7.481 1.00 0.00 C ATOM 135 C GLU A 10 11.776 0.654 6.877 1.00 0.00 C ATOM 136 O GLU A 10 10.971 1.445 6.384 1.00 0.00 O ATOM 137 CB GLU A 10 11.480 -1.796 6.463 1.00 0.00 C ATOM 138 CG GLU A 10 11.849 -3.129 7.092 1.00 0.00 C ATOM 139 CD GLU A 10 13.297 -3.183 7.538 1.00 0.00 C ATOM 140 OE1 GLU A 10 13.996 -4.150 7.169 1.00 0.00 O ATOM 141 OE2 GLU A 10 13.731 -2.259 8.258 1.00 0.00 O ATOM 0 H GLU A 10 9.250 -0.417 7.147 1.00 0.00 H new ATOM 0 HA GLU A 10 11.914 -0.880 8.360 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.554 -1.913 5.901 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.253 -1.514 5.748 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.202 -3.313 7.949 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.664 -3.929 6.375 1.00 0.00 H new ATOM 148 N SER A 11 13.084 0.885 6.919 1.00 0.00 N ATOM 149 CA SER A 11 13.662 2.111 6.381 1.00 0.00 C ATOM 150 C SER A 11 13.360 2.246 4.891 1.00 0.00 C ATOM 151 O SER A 11 13.513 1.292 4.126 1.00 0.00 O ATOM 152 CB SER A 11 15.175 2.130 6.609 1.00 0.00 C ATOM 153 OG SER A 11 15.772 3.249 5.979 1.00 0.00 O ATOM 0 H SER A 11 13.764 0.239 7.320 1.00 0.00 H new ATOM 0 HA SER A 11 13.212 2.955 6.904 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.384 2.156 7.678 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.616 1.212 6.220 1.00 0.00 H new ATOM 0 HG SER A 11 16.738 3.239 6.141 1.00 0.00 H new ATOM 159 N LEU A 12 12.928 3.435 4.487 1.00 0.00 N ATOM 160 CA LEU A 12 12.603 3.697 3.090 1.00 0.00 C ATOM 161 C LEU A 12 13.804 4.280 2.351 1.00 0.00 C ATOM 162 O LEU A 12 13.668 4.825 1.256 1.00 0.00 O ATOM 163 CB LEU A 12 11.415 4.655 2.992 1.00 0.00 C ATOM 164 CG LEU A 12 10.031 4.026 3.145 1.00 0.00 C ATOM 165 CD1 LEU A 12 9.496 3.578 1.794 1.00 0.00 C ATOM 166 CD2 LEU A 12 10.082 2.855 4.116 1.00 0.00 C ATOM 0 H LEU A 12 12.795 4.233 5.108 1.00 0.00 H new ATOM 0 HA LEU A 12 12.336 2.750 2.622 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.529 5.423 3.757 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.459 5.158 2.026 1.00 0.00 H new ATOM 0 HG LEU A 12 9.354 4.778 3.549 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.510 3.133 1.923 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.422 4.438 1.129 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.173 2.842 1.361 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.088 2.419 4.213 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.774 2.101 3.741 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.421 3.205 5.091 1.00 0.00 H new ATOM 178 N GLY A 13 14.981 4.161 2.959 1.00 0.00 N ATOM 179 CA GLY A 13 16.189 4.678 2.343 1.00 0.00 C ATOM 180 C GLY A 13 16.301 4.304 0.879 1.00 0.00 C ATOM 181 O GLY A 13 16.034 3.163 0.500 1.00 0.00 O ATOM 0 H GLY A 13 15.119 3.716 3.866 1.00 0.00 H new ATOM 0 HA2 GLY A 13 16.206 5.764 2.439 1.00 0.00 H new ATOM 0 HA3 GLY A 13 17.058 4.297 2.879 1.00 0.00 H new ATOM 185 N ARG A 14 16.693 5.268 0.052 1.00 0.00 N ATOM 186 CA ARG A 14 16.836 5.034 -1.381 1.00 0.00 C ATOM 187 C ARG A 14 15.777 4.054 -1.880 1.00 0.00 C ATOM 188 O ARG A 14 16.087 3.102 -2.596 1.00 0.00 O ATOM 189 CB ARG A 14 18.233 4.496 -1.694 1.00 0.00 C ATOM 190 CG ARG A 14 18.524 3.148 -1.054 1.00 0.00 C ATOM 191 CD ARG A 14 19.140 3.310 0.327 1.00 0.00 C ATOM 192 NE ARG A 14 18.422 2.540 1.339 1.00 0.00 N ATOM 193 CZ ARG A 14 18.955 2.174 2.500 1.00 0.00 C ATOM 194 NH1 ARG A 14 20.205 2.506 2.793 1.00 0.00 N ATOM 195 NH2 ARG A 14 18.237 1.475 3.370 1.00 0.00 N ATOM 0 H ARG A 14 16.917 6.218 0.349 1.00 0.00 H new ATOM 0 HA ARG A 14 16.697 5.985 -1.895 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.345 4.408 -2.775 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.976 5.218 -1.354 1.00 0.00 H new ATOM 0 HG2 ARG A 14 17.601 2.573 -0.977 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.201 2.580 -1.692 1.00 0.00 H new ATOM 0 HD2 ARG A 14 20.182 2.990 0.299 1.00 0.00 H new ATOM 0 HD3 ARG A 14 19.137 4.364 0.604 1.00 0.00 H new ATOM 0 HE ARG A 14 17.458 2.268 1.144 1.00 0.00 H new ATOM 0 HH11 ARG A 14 20.760 3.043 2.127 1.00 0.00 H new ATOM 0 HH12 ARG A 14 20.612 2.224 3.685 1.00 0.00 H new ATOM 0 HH21 ARG A 14 17.275 1.218 3.148 1.00 0.00 H new ATOM 0 HH22 ARG A 14 18.647 1.194 4.261 1.00 0.00 H new ATOM 209 N LEU A 15 14.528 4.295 -1.497 1.00 0.00 N ATOM 210 CA LEU A 15 13.423 3.434 -1.904 1.00 0.00 C ATOM 211 C LEU A 15 12.318 4.247 -2.571 1.00 0.00 C ATOM 212 O LEU A 15 11.400 3.688 -3.172 1.00 0.00 O ATOM 213 CB LEU A 15 12.863 2.683 -0.695 1.00 0.00 C ATOM 214 CG LEU A 15 12.306 1.286 -0.973 1.00 0.00 C ATOM 215 CD1 LEU A 15 13.331 0.221 -0.612 1.00 0.00 C ATOM 216 CD2 LEU A 15 11.012 1.066 -0.202 1.00 0.00 C ATOM 0 H LEU A 15 14.255 5.080 -0.905 1.00 0.00 H new ATOM 0 HA LEU A 15 13.803 2.712 -2.626 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.653 2.596 0.051 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.071 3.287 -0.252 1.00 0.00 H new ATOM 0 HG LEU A 15 12.090 1.207 -2.038 1.00 0.00 H new ATOM 0 HD11 LEU A 15 12.917 -0.766 -0.816 1.00 0.00 H new ATOM 0 HD12 LEU A 15 14.232 0.367 -1.207 1.00 0.00 H new ATOM 0 HD13 LEU A 15 13.579 0.298 0.447 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.629 0.067 -0.411 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.204 1.165 0.866 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.275 1.808 -0.508 1.00 0.00 H new ATOM 228 N SER A 16 12.412 5.568 -2.460 1.00 0.00 N ATOM 229 CA SER A 16 11.419 6.457 -3.050 1.00 0.00 C ATOM 230 C SER A 16 10.178 6.548 -2.167 1.00 0.00 C ATOM 231 O SER A 16 9.137 5.954 -2.451 1.00 0.00 O ATOM 232 CB SER A 16 11.029 5.967 -4.447 1.00 0.00 C ATOM 233 OG SER A 16 10.636 7.047 -5.275 1.00 0.00 O ATOM 0 H SER A 16 13.166 6.046 -1.967 1.00 0.00 H new ATOM 0 HA SER A 16 11.860 7.450 -3.131 1.00 0.00 H new ATOM 0 HB2 SER A 16 11.871 5.445 -4.901 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.213 5.249 -4.369 1.00 0.00 H new ATOM 0 HG SER A 16 10.393 6.708 -6.162 1.00 0.00 H new ATOM 239 N PRO A 17 10.289 7.310 -1.069 1.00 0.00 N ATOM 240 CA PRO A 17 9.187 7.498 -0.121 1.00 0.00 C ATOM 241 C PRO A 17 8.055 8.336 -0.707 1.00 0.00 C ATOM 242 O PRO A 17 7.033 8.559 -0.057 1.00 0.00 O ATOM 243 CB PRO A 17 9.846 8.233 1.048 1.00 0.00 C ATOM 244 CG PRO A 17 11.014 8.933 0.445 1.00 0.00 C ATOM 245 CD PRO A 17 11.499 8.047 -0.668 1.00 0.00 C ATOM 0 HA PRO A 17 8.725 6.552 0.159 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.157 8.939 1.511 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.160 7.538 1.826 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.728 9.914 0.066 1.00 0.00 H new ATOM 0 HG3 PRO A 17 11.798 9.093 1.186 1.00 0.00 H new ATOM 0 HD2 PRO A 17 11.908 8.628 -1.495 1.00 0.00 H new ATOM 0 HD3 PRO A 17 12.287 7.373 -0.331 1.00 0.00 H new ATOM 253 N LYS A 18 8.243 8.797 -1.938 1.00 0.00 N ATOM 254 CA LYS A 18 7.238 9.609 -2.614 1.00 0.00 C ATOM 255 C LYS A 18 6.224 8.729 -3.337 1.00 0.00 C ATOM 256 O LYS A 18 5.020 8.824 -3.097 1.00 0.00 O ATOM 257 CB LYS A 18 7.905 10.560 -3.610 1.00 0.00 C ATOM 258 CG LYS A 18 7.073 11.790 -3.927 1.00 0.00 C ATOM 259 CD LYS A 18 7.950 12.978 -4.290 1.00 0.00 C ATOM 260 CE LYS A 18 7.188 14.288 -4.172 1.00 0.00 C ATOM 261 NZ LYS A 18 5.876 14.233 -4.876 1.00 0.00 N ATOM 0 H LYS A 18 9.083 8.622 -2.489 1.00 0.00 H new ATOM 0 HA LYS A 18 6.713 10.194 -1.859 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.868 10.876 -3.208 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.107 10.020 -4.535 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.397 11.570 -4.753 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.454 12.043 -3.067 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.821 13.002 -3.635 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.320 12.861 -5.309 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.026 14.520 -3.119 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.789 15.097 -4.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.480 15.192 -4.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.010 13.841 -5.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.220 13.628 -4.342 1.00 0.00 H new ATOM 275 N THR A 19 6.717 7.869 -4.223 1.00 0.00 N ATOM 276 CA THR A 19 5.854 6.971 -4.980 1.00 0.00 C ATOM 277 C THR A 19 5.464 5.754 -4.149 1.00 0.00 C ATOM 278 O THR A 19 4.675 4.918 -4.590 1.00 0.00 O ATOM 279 CB THR A 19 6.538 6.496 -6.276 1.00 0.00 C ATOM 280 OG1 THR A 19 7.390 5.379 -6.000 1.00 0.00 O ATOM 281 CG2 THR A 19 7.352 7.619 -6.901 1.00 0.00 C ATOM 0 H THR A 19 7.711 7.776 -4.434 1.00 0.00 H new ATOM 0 HA THR A 19 4.957 7.535 -5.237 1.00 0.00 H new ATOM 0 HB THR A 19 5.763 6.195 -6.980 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.819 5.082 -6.829 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.826 7.260 -7.815 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.695 8.456 -7.137 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.119 7.946 -6.199 1.00 0.00 H new ATOM 289 N ASN A 20 6.020 5.661 -2.946 1.00 0.00 N ATOM 290 CA ASN A 20 5.728 4.545 -2.054 1.00 0.00 C ATOM 291 C ASN A 20 4.630 4.914 -1.061 1.00 0.00 C ATOM 292 O ASN A 20 4.711 4.586 0.123 1.00 0.00 O ATOM 293 CB ASN A 20 6.991 4.123 -1.300 1.00 0.00 C ATOM 294 CG ASN A 20 7.919 3.279 -2.153 1.00 0.00 C ATOM 295 OD1 ASN A 20 7.478 2.589 -3.072 1.00 0.00 O ATOM 296 ND2 ASN A 20 9.210 3.331 -1.850 1.00 0.00 N ATOM 0 H ASN A 20 6.675 6.345 -2.566 1.00 0.00 H new ATOM 0 HA ASN A 20 5.379 3.710 -2.661 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.522 5.012 -0.960 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.709 3.561 -0.410 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.883 2.785 -2.388 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.530 3.917 -1.079 1.00 0.00 H new ATOM 303 N THR A 21 3.602 5.599 -1.552 1.00 0.00 N ATOM 304 CA THR A 21 2.487 6.013 -0.710 1.00 0.00 C ATOM 305 C THR A 21 1.177 5.400 -1.190 1.00 0.00 C ATOM 306 O THR A 21 0.616 5.819 -2.204 1.00 0.00 O ATOM 307 CB THR A 21 2.342 7.546 -0.684 1.00 0.00 C ATOM 308 OG1 THR A 21 3.587 8.150 -0.313 1.00 0.00 O ATOM 309 CG2 THR A 21 1.256 7.971 0.292 1.00 0.00 C ATOM 0 H THR A 21 3.519 5.879 -2.529 1.00 0.00 H new ATOM 0 HA THR A 21 2.704 5.658 0.297 1.00 0.00 H new ATOM 0 HB THR A 21 2.061 7.879 -1.683 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.090 8.386 -1.121 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.172 9.058 0.293 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.304 7.534 -0.010 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.512 7.626 1.294 1.00 0.00 H new ATOM 317 N CYS A 22 0.692 4.403 -0.456 1.00 0.00 N ATOM 318 CA CYS A 22 -0.553 3.731 -0.806 1.00 0.00 C ATOM 319 C CYS A 22 -1.626 4.742 -1.196 1.00 0.00 C ATOM 320 O CYS A 22 -1.885 5.701 -0.469 1.00 0.00 O ATOM 321 CB CYS A 22 -1.043 2.877 0.365 1.00 0.00 C ATOM 322 SG CYS A 22 -2.531 1.893 -0.002 1.00 0.00 S ATOM 0 H CYS A 22 1.143 4.043 0.385 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.359 3.085 -1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.242 2.204 0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.252 3.529 1.213 1.00 0.00 H new ATOM 0 HG CYS A 22 -3.248 1.772 1.076 1.00 0.00 H new ATOM 327 N ARG A 23 -2.249 4.520 -2.350 1.00 0.00 N ATOM 328 CA ARG A 23 -3.294 5.413 -2.838 1.00 0.00 C ATOM 329 C ARG A 23 -4.634 5.088 -2.185 1.00 0.00 C ATOM 330 O ARG A 23 -5.681 5.564 -2.623 1.00 0.00 O ATOM 331 CB ARG A 23 -3.416 5.305 -4.359 1.00 0.00 C ATOM 332 CG ARG A 23 -2.199 4.687 -5.026 1.00 0.00 C ATOM 333 CD ARG A 23 -1.957 5.280 -6.405 1.00 0.00 C ATOM 334 NE ARG A 23 -2.057 6.738 -6.399 1.00 0.00 N ATOM 335 CZ ARG A 23 -2.326 7.460 -7.480 1.00 0.00 C ATOM 336 NH1 ARG A 23 -2.522 6.864 -8.648 1.00 0.00 N ATOM 337 NH2 ARG A 23 -2.400 8.782 -7.394 1.00 0.00 N ATOM 0 H ARG A 23 -2.048 3.730 -2.964 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.019 6.434 -2.574 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.295 4.709 -4.603 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.581 6.300 -4.773 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.320 4.846 -4.401 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.338 3.609 -5.112 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.969 4.986 -6.758 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.682 4.870 -7.108 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.912 7.228 -5.516 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.466 5.848 -8.718 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.729 7.422 -9.477 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.250 9.244 -6.497 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.607 9.336 -8.225 1.00 0.00 H new ATOM 351 N GLY A 24 -4.594 4.274 -1.134 1.00 0.00 N ATOM 352 CA GLY A 24 -5.811 3.900 -0.438 1.00 0.00 C ATOM 353 C GLY A 24 -5.711 4.111 1.060 1.00 0.00 C ATOM 354 O GLY A 24 -6.713 4.048 1.772 1.00 0.00 O ATOM 0 H GLY A 24 -3.740 3.867 -0.752 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.644 4.484 -0.829 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.034 2.852 -0.640 1.00 0.00 H new ATOM 358 N CYS A 25 -4.497 4.361 1.540 1.00 0.00 N ATOM 359 CA CYS A 25 -4.268 4.579 2.964 1.00 0.00 C ATOM 360 C CYS A 25 -3.535 5.897 3.200 1.00 0.00 C ATOM 361 O CYS A 25 -3.743 6.561 4.215 1.00 0.00 O ATOM 362 CB CYS A 25 -3.463 3.421 3.556 1.00 0.00 C ATOM 363 SG CYS A 25 -4.347 1.828 3.560 1.00 0.00 S ATOM 0 H CYS A 25 -3.657 4.418 0.964 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.237 4.628 3.460 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.537 3.310 2.991 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.184 3.672 4.579 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.871 1.620 2.389 1.00 0.00 H new ATOM 368 N ASN A 26 -2.675 6.266 2.256 1.00 0.00 N ATOM 369 CA ASN A 26 -1.909 7.503 2.362 1.00 0.00 C ATOM 370 C ASN A 26 -0.676 7.307 3.237 1.00 0.00 C ATOM 371 O ASN A 26 -0.061 8.274 3.689 1.00 0.00 O ATOM 372 CB ASN A 26 -2.783 8.621 2.936 1.00 0.00 C ATOM 373 CG ASN A 26 -4.215 8.549 2.439 1.00 0.00 C ATOM 374 OD1 ASN A 26 -5.152 8.877 3.166 1.00 0.00 O ATOM 375 ND2 ASN A 26 -4.387 8.118 1.196 1.00 0.00 N ATOM 0 H ASN A 26 -2.491 5.727 1.410 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.581 7.784 1.361 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.776 8.562 4.024 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.356 9.587 2.667 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.327 8.048 0.806 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.579 7.857 0.630 1.00 0.00 H new ATOM 382 N HIS A 27 -0.317 6.048 3.471 1.00 0.00 N ATOM 383 CA HIS A 27 0.844 5.724 4.291 1.00 0.00 C ATOM 384 C HIS A 27 1.995 5.216 3.427 1.00 0.00 C ATOM 385 O HIS A 27 1.826 4.971 2.232 1.00 0.00 O ATOM 386 CB HIS A 27 0.478 4.675 5.341 1.00 0.00 C ATOM 387 CG HIS A 27 -0.286 5.231 6.503 1.00 0.00 C ATOM 388 ND1 HIS A 27 0.140 6.325 7.228 1.00 0.00 N ATOM 389 CD2 HIS A 27 -1.454 4.841 7.065 1.00 0.00 C ATOM 390 CE1 HIS A 27 -0.733 6.582 8.186 1.00 0.00 C ATOM 391 NE2 HIS A 27 -1.709 5.695 8.109 1.00 0.00 N ATOM 0 H HIS A 27 -0.814 5.236 3.104 1.00 0.00 H new ATOM 0 HA HIS A 27 1.166 6.635 4.796 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.115 3.892 4.869 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.391 4.206 5.708 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.071 4.012 6.750 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.661 7.381 8.909 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.521 5.652 8.725 1.00 0.00 H new ATOM 399 N LEU A 28 3.164 5.060 4.038 1.00 0.00 N ATOM 400 CA LEU A 28 4.342 4.581 3.325 1.00 0.00 C ATOM 401 C LEU A 28 4.351 3.058 3.247 1.00 0.00 C ATOM 402 O LEU A 28 3.918 2.376 4.176 1.00 0.00 O ATOM 403 CB LEU A 28 5.615 5.075 4.014 1.00 0.00 C ATOM 404 CG LEU A 28 6.044 6.506 3.686 1.00 0.00 C ATOM 405 CD1 LEU A 28 7.325 6.862 4.425 1.00 0.00 C ATOM 406 CD2 LEU A 28 6.227 6.677 2.185 1.00 0.00 C ATOM 0 H LEU A 28 3.321 5.258 5.026 1.00 0.00 H new ATOM 0 HA LEU A 28 4.307 4.978 2.310 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.474 4.997 5.092 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.431 4.403 3.750 1.00 0.00 H new ATOM 0 HG LEU A 28 5.258 7.185 4.016 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.615 7.884 4.179 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.160 6.780 5.499 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.119 6.178 4.127 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.532 7.701 1.970 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.994 5.988 1.831 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.286 6.465 1.677 1.00 0.00 H new ATOM 418 N VAL A 29 4.849 2.530 2.134 1.00 0.00 N ATOM 419 CA VAL A 29 4.918 1.086 1.936 1.00 0.00 C ATOM 420 C VAL A 29 6.040 0.717 0.974 1.00 0.00 C ATOM 421 O VAL A 29 5.986 1.037 -0.214 1.00 0.00 O ATOM 422 CB VAL A 29 3.588 0.531 1.395 1.00 0.00 C ATOM 423 CG1 VAL A 29 3.020 -0.516 2.341 1.00 0.00 C ATOM 424 CG2 VAL A 29 2.590 1.658 1.173 1.00 0.00 C ATOM 0 H VAL A 29 5.211 3.080 1.355 1.00 0.00 H new ATOM 0 HA VAL A 29 5.119 0.641 2.911 1.00 0.00 H new ATOM 0 HB VAL A 29 3.780 0.052 0.435 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.080 -0.896 1.941 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.729 -1.337 2.443 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.843 -0.066 3.318 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.656 1.247 0.790 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.402 2.169 2.117 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.996 2.367 0.452 1.00 0.00 H new ATOM 434 N CYS A 30 7.059 0.039 1.494 1.00 0.00 N ATOM 435 CA CYS A 30 8.196 -0.375 0.683 1.00 0.00 C ATOM 436 C CYS A 30 7.729 -1.041 -0.609 1.00 0.00 C ATOM 437 O CYS A 30 6.530 -1.218 -0.830 1.00 0.00 O ATOM 438 CB CYS A 30 9.088 -1.337 1.470 1.00 0.00 C ATOM 439 SG CYS A 30 8.316 -2.949 1.820 1.00 0.00 S ATOM 0 H CYS A 30 7.119 -0.235 2.475 1.00 0.00 H new ATOM 0 HA CYS A 30 8.770 0.515 0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 30 10.009 -1.501 0.911 1.00 0.00 H new ATOM 0 HB3 CYS A 30 9.367 -0.867 2.413 1.00 0.00 H new ATOM 0 HG CYS A 30 9.148 -3.693 2.487 1.00 0.00 H new ATOM 444 N ARG A 31 8.683 -1.407 -1.458 1.00 0.00 N ATOM 445 CA ARG A 31 8.369 -2.051 -2.729 1.00 0.00 C ATOM 446 C ARG A 31 8.171 -3.552 -2.541 1.00 0.00 C ATOM 447 O ARG A 31 8.292 -4.327 -3.490 1.00 0.00 O ATOM 448 CB ARG A 31 9.485 -1.796 -3.743 1.00 0.00 C ATOM 449 CG ARG A 31 10.772 -2.544 -3.435 1.00 0.00 C ATOM 450 CD ARG A 31 11.653 -2.668 -4.669 1.00 0.00 C ATOM 451 NE ARG A 31 13.072 -2.706 -4.326 1.00 0.00 N ATOM 452 CZ ARG A 31 13.678 -3.775 -3.823 1.00 0.00 C ATOM 453 NH1 ARG A 31 12.994 -4.889 -3.605 1.00 0.00 N ATOM 454 NH2 ARG A 31 14.974 -3.731 -3.536 1.00 0.00 N ATOM 0 H ARG A 31 9.680 -1.269 -1.290 1.00 0.00 H new ATOM 0 HA ARG A 31 7.440 -1.623 -3.106 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.136 -2.084 -4.735 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.696 -0.727 -3.777 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.317 -2.023 -2.648 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.535 -3.538 -3.055 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.387 -3.573 -5.215 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.464 -1.827 -5.336 1.00 0.00 H new ATOM 0 HE ARG A 31 13.628 -1.865 -4.481 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.998 -4.927 -3.824 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.463 -5.708 -3.218 1.00 0.00 H new ATOM 0 HH21 ARG A 31 15.504 -2.876 -3.702 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.439 -4.553 -3.150 1.00 0.00 H new ATOM 468 N ASP A 32 7.868 -3.956 -1.312 1.00 0.00 N ATOM 469 CA ASP A 32 7.651 -5.364 -1.001 1.00 0.00 C ATOM 470 C ASP A 32 6.296 -5.571 -0.333 1.00 0.00 C ATOM 471 O ASP A 32 5.829 -6.701 -0.189 1.00 0.00 O ATOM 472 CB ASP A 32 8.767 -5.884 -0.092 1.00 0.00 C ATOM 473 CG ASP A 32 8.587 -7.346 0.265 1.00 0.00 C ATOM 474 OD1 ASP A 32 8.407 -7.646 1.464 1.00 0.00 O ATOM 475 OD2 ASP A 32 8.626 -8.191 -0.653 1.00 0.00 O ATOM 0 H ASP A 32 7.767 -3.328 -0.515 1.00 0.00 H new ATOM 0 HA ASP A 32 7.663 -5.924 -1.936 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.728 -5.750 -0.588 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.794 -5.290 0.822 1.00 0.00 H new ATOM 480 N CYS A 33 5.668 -4.472 0.075 1.00 0.00 N ATOM 481 CA CYS A 33 4.368 -4.532 0.730 1.00 0.00 C ATOM 482 C CYS A 33 3.274 -3.989 -0.185 1.00 0.00 C ATOM 483 O CYS A 33 2.170 -3.680 0.267 1.00 0.00 O ATOM 484 CB CYS A 33 4.395 -3.739 2.038 1.00 0.00 C ATOM 485 SG CYS A 33 5.337 -4.543 3.374 1.00 0.00 S ATOM 0 H CYS A 33 6.040 -3.529 -0.037 1.00 0.00 H new ATOM 0 HA CYS A 33 4.148 -5.576 0.952 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.824 -2.756 1.846 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.371 -3.579 2.375 1.00 0.00 H new ATOM 0 HG CYS A 33 6.598 -4.254 3.250 1.00 0.00 H new ATOM 490 N ARG A 34 3.586 -3.875 -1.471 1.00 0.00 N ATOM 491 CA ARG A 34 2.631 -3.369 -2.449 1.00 0.00 C ATOM 492 C ARG A 34 2.116 -4.495 -3.339 1.00 0.00 C ATOM 493 O ARG A 34 2.866 -5.400 -3.708 1.00 0.00 O ATOM 494 CB ARG A 34 3.276 -2.280 -3.307 1.00 0.00 C ATOM 495 CG ARG A 34 4.628 -1.815 -2.788 1.00 0.00 C ATOM 496 CD ARG A 34 5.276 -0.819 -3.736 1.00 0.00 C ATOM 497 NE ARG A 34 5.937 -1.479 -4.857 1.00 0.00 N ATOM 498 CZ ARG A 34 6.888 -0.910 -5.589 1.00 0.00 C ATOM 499 NH1 ARG A 34 7.286 0.325 -5.319 1.00 0.00 N ATOM 500 NH2 ARG A 34 7.442 -1.577 -6.594 1.00 0.00 N ATOM 0 H ARG A 34 4.494 -4.127 -1.861 1.00 0.00 H new ATOM 0 HA ARG A 34 1.786 -2.942 -1.908 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.396 -2.654 -4.324 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.603 -1.424 -3.359 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.504 -1.357 -1.807 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.285 -2.675 -2.658 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.518 -0.134 -4.115 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.003 -0.219 -3.189 1.00 0.00 H new ATOM 0 HE ARG A 34 5.653 -2.430 -5.091 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.862 0.840 -4.548 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.017 0.760 -5.882 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.137 -2.527 -6.805 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.172 -1.139 -7.156 1.00 0.00 H new ATOM 514 N ILE A 35 0.834 -4.434 -3.682 1.00 0.00 N ATOM 515 CA ILE A 35 0.220 -5.447 -4.529 1.00 0.00 C ATOM 516 C ILE A 35 -0.269 -4.843 -5.842 1.00 0.00 C ATOM 517 O ILE A 35 -1.345 -4.250 -5.900 1.00 0.00 O ATOM 518 CB ILE A 35 -0.963 -6.133 -3.820 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.459 -7.240 -2.893 1.00 0.00 C ATOM 520 CG2 ILE A 35 -1.940 -6.694 -4.843 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.195 -6.721 -1.632 1.00 0.00 C ATOM 0 H ILE A 35 0.200 -3.692 -3.385 1.00 0.00 H new ATOM 0 HA ILE A 35 0.988 -6.191 -4.738 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.485 -5.391 -3.216 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.296 -7.883 -2.620 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.256 -7.859 -3.435 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.771 -7.176 -4.327 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.320 -5.884 -5.465 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.430 -7.425 -5.471 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.528 -7.561 -1.023 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.052 -6.101 -1.895 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.523 -6.126 -1.068 1.00 0.00 H new ATOM 533 N GLN A 36 0.529 -5.002 -6.893 1.00 0.00 N ATOM 534 CA GLN A 36 0.177 -4.474 -8.206 1.00 0.00 C ATOM 535 C GLN A 36 -1.315 -4.639 -8.476 1.00 0.00 C ATOM 536 O GLN A 36 -1.807 -5.757 -8.629 1.00 0.00 O ATOM 537 CB GLN A 36 0.986 -5.178 -9.296 1.00 0.00 C ATOM 538 CG GLN A 36 2.379 -5.590 -8.849 1.00 0.00 C ATOM 539 CD GLN A 36 2.398 -6.949 -8.178 1.00 0.00 C ATOM 540 OE1 GLN A 36 3.427 -7.626 -8.149 1.00 0.00 O ATOM 541 NE2 GLN A 36 1.259 -7.356 -7.632 1.00 0.00 N ATOM 0 H GLN A 36 1.423 -5.492 -6.861 1.00 0.00 H new ATOM 0 HA GLN A 36 0.415 -3.410 -8.218 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.442 -6.063 -9.626 1.00 0.00 H new ATOM 0 HB3 GLN A 36 1.071 -4.517 -10.158 1.00 0.00 H new ATOM 0 HG2 GLN A 36 3.044 -5.606 -9.713 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.771 -4.843 -8.159 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.430 -6.763 -7.679 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.212 -8.262 -7.165 1.00 0.00 H new ATOM 550 N GLU A 37 -2.029 -3.519 -8.534 1.00 0.00 N ATOM 551 CA GLU A 37 -3.464 -3.541 -8.786 1.00 0.00 C ATOM 552 C GLU A 37 -3.759 -3.400 -10.276 1.00 0.00 C ATOM 553 O GLU A 37 -2.958 -2.844 -11.028 1.00 0.00 O ATOM 554 CB GLU A 37 -4.158 -2.419 -8.009 1.00 0.00 C ATOM 555 CG GLU A 37 -4.124 -2.611 -6.502 1.00 0.00 C ATOM 556 CD GLU A 37 -5.506 -2.803 -5.908 1.00 0.00 C ATOM 557 OE1 GLU A 37 -6.389 -1.961 -6.175 1.00 0.00 O ATOM 558 OE2 GLU A 37 -5.705 -3.796 -5.177 1.00 0.00 O ATOM 0 H GLU A 37 -1.637 -2.586 -8.410 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.851 -4.502 -8.447 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.683 -1.470 -8.257 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.196 -2.351 -8.335 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.506 -3.477 -6.263 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -3.651 -1.745 -6.040 1.00 0.00 H new ATOM 565 N SER A 38 -4.912 -3.909 -10.697 1.00 0.00 N ATOM 566 CA SER A 38 -5.310 -3.844 -12.098 1.00 0.00 C ATOM 567 C SER A 38 -5.828 -2.454 -12.452 1.00 0.00 C ATOM 568 O SER A 38 -6.077 -2.150 -13.617 1.00 0.00 O ATOM 569 CB SER A 38 -6.386 -4.892 -12.393 1.00 0.00 C ATOM 570 OG SER A 38 -5.811 -6.170 -12.597 1.00 0.00 O ATOM 0 H SER A 38 -5.587 -4.371 -10.088 1.00 0.00 H new ATOM 0 HA SER A 38 -4.432 -4.052 -12.710 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.092 -4.936 -11.564 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.951 -4.599 -13.278 1.00 0.00 H new ATOM 0 HG SER A 38 -6.519 -6.822 -12.782 1.00 0.00 H new ATOM 576 N ASN A 39 -5.987 -1.612 -11.435 1.00 0.00 N ATOM 577 CA ASN A 39 -6.476 -0.253 -11.638 1.00 0.00 C ATOM 578 C ASN A 39 -5.383 0.637 -12.222 1.00 0.00 C ATOM 579 O ASN A 39 -5.594 1.827 -12.454 1.00 0.00 O ATOM 580 CB ASN A 39 -6.974 0.334 -10.316 1.00 0.00 C ATOM 581 CG ASN A 39 -7.989 -0.560 -9.631 1.00 0.00 C ATOM 582 OD1 ASN A 39 -8.562 -1.456 -10.252 1.00 0.00 O ATOM 583 ND2 ASN A 39 -8.216 -0.321 -8.345 1.00 0.00 N ATOM 0 H ASN A 39 -5.784 -1.847 -10.463 1.00 0.00 H new ATOM 0 HA ASN A 39 -7.304 -0.293 -12.346 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.126 0.493 -9.650 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.421 1.311 -10.501 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.888 -0.891 -7.831 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -7.718 0.432 -7.871 1.00 0.00 H new ATOM 590 N GLY A 40 -4.214 0.050 -12.460 1.00 0.00 N ATOM 591 CA GLY A 40 -3.105 0.804 -13.017 1.00 0.00 C ATOM 592 C GLY A 40 -2.054 1.140 -11.979 1.00 0.00 C ATOM 593 O GLY A 40 -0.905 1.427 -12.317 1.00 0.00 O ATOM 0 H GLY A 40 -4.015 -0.934 -12.277 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.646 0.229 -13.821 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.482 1.726 -13.459 1.00 0.00 H new ATOM 597 N THR A 41 -2.446 1.107 -10.709 1.00 0.00 N ATOM 598 CA THR A 41 -1.531 1.413 -9.617 1.00 0.00 C ATOM 599 C THR A 41 -1.330 0.204 -8.712 1.00 0.00 C ATOM 600 O THR A 41 -1.547 -0.935 -9.125 1.00 0.00 O ATOM 601 CB THR A 41 -2.042 2.595 -8.771 1.00 0.00 C ATOM 602 OG1 THR A 41 -0.990 3.089 -7.935 1.00 0.00 O ATOM 603 CG2 THR A 41 -3.224 2.174 -7.912 1.00 0.00 C ATOM 0 H THR A 41 -3.393 0.871 -10.412 1.00 0.00 H new ATOM 0 HA THR A 41 -0.578 1.685 -10.070 1.00 0.00 H new ATOM 0 HB THR A 41 -2.368 3.384 -9.448 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.399 3.668 -8.461 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.568 3.025 -7.324 1.00 0.00 H new ATOM 0 HG22 THR A 41 -4.034 1.825 -8.553 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.919 1.370 -7.243 1.00 0.00 H new ATOM 611 N TRP A 42 -0.915 0.458 -7.476 1.00 0.00 N ATOM 612 CA TRP A 42 -0.686 -0.611 -6.511 1.00 0.00 C ATOM 613 C TRP A 42 -1.276 -0.254 -5.152 1.00 0.00 C ATOM 614 O TRP A 42 -1.432 0.923 -4.822 1.00 0.00 O ATOM 615 CB TRP A 42 0.811 -0.889 -6.373 1.00 0.00 C ATOM 616 CG TRP A 42 1.586 0.279 -5.842 1.00 0.00 C ATOM 617 CD1 TRP A 42 2.446 1.077 -6.540 1.00 0.00 C ATOM 618 CD2 TRP A 42 1.571 0.777 -4.500 1.00 0.00 C ATOM 619 NE1 TRP A 42 2.968 2.042 -5.712 1.00 0.00 N ATOM 620 CE2 TRP A 42 2.447 1.880 -4.456 1.00 0.00 C ATOM 621 CE3 TRP A 42 0.904 0.400 -3.331 1.00 0.00 C ATOM 622 CZ2 TRP A 42 2.670 2.606 -3.289 1.00 0.00 C ATOM 623 CZ3 TRP A 42 1.127 1.122 -2.174 1.00 0.00 C ATOM 624 CH2 TRP A 42 2.003 2.214 -2.160 1.00 0.00 C ATOM 0 H TRP A 42 -0.730 1.395 -7.119 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.183 -1.509 -6.877 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.955 -1.743 -5.711 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.212 -1.170 -7.347 1.00 0.00 H new ATOM 0 HD1 TRP A 42 2.681 0.966 -7.588 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.635 2.762 -5.988 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.226 -0.441 -3.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.345 3.449 -3.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.617 0.839 -1.265 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.156 2.758 -1.240 1.00 0.00 H new ATOM 635 N ARG A 43 -1.605 -1.275 -4.366 1.00 0.00 N ATOM 636 CA ARG A 43 -2.179 -1.067 -3.043 1.00 0.00 C ATOM 637 C ARG A 43 -1.519 -1.981 -2.015 1.00 0.00 C ATOM 638 O ARG A 43 -1.295 -3.164 -2.273 1.00 0.00 O ATOM 639 CB ARG A 43 -3.687 -1.320 -3.072 1.00 0.00 C ATOM 640 CG ARG A 43 -4.478 -0.209 -3.745 1.00 0.00 C ATOM 641 CD ARG A 43 -5.526 0.374 -2.809 1.00 0.00 C ATOM 642 NE ARG A 43 -6.743 -0.432 -2.780 1.00 0.00 N ATOM 643 CZ ARG A 43 -7.927 0.040 -2.405 1.00 0.00 C ATOM 644 NH1 ARG A 43 -8.052 1.305 -2.029 1.00 0.00 N ATOM 645 NH2 ARG A 43 -8.989 -0.756 -2.407 1.00 0.00 N ATOM 0 H ARG A 43 -1.483 -2.254 -4.624 1.00 0.00 H new ATOM 0 HA ARG A 43 -1.997 -0.032 -2.754 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.880 -2.258 -3.592 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.046 -1.443 -2.050 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.798 0.579 -4.068 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.964 -0.597 -4.640 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.114 0.444 -1.802 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.770 1.388 -3.125 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.681 -1.410 -3.063 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.238 1.919 -2.027 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.962 1.664 -1.742 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.896 -1.730 -2.696 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.898 -0.394 -2.119 1.00 0.00 H new ATOM 659 N CYS A 44 -1.210 -1.425 -0.848 1.00 0.00 N ATOM 660 CA CYS A 44 -0.575 -2.189 0.219 1.00 0.00 C ATOM 661 C CYS A 44 -1.234 -3.557 0.375 1.00 0.00 C ATOM 662 O CYS A 44 -2.362 -3.769 -0.067 1.00 0.00 O ATOM 663 CB CYS A 44 -0.653 -1.420 1.541 1.00 0.00 C ATOM 664 SG CYS A 44 -2.319 -1.372 2.276 1.00 0.00 S ATOM 0 H CYS A 44 -1.389 -0.448 -0.617 1.00 0.00 H new ATOM 0 HA CYS A 44 0.472 -2.337 -0.047 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.034 -1.875 2.255 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.311 -0.398 1.375 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.110 -0.679 1.512 1.00 0.00 H new ATOM 669 N LYS A 45 -0.519 -4.482 1.006 1.00 0.00 N ATOM 670 CA LYS A 45 -1.032 -5.830 1.223 1.00 0.00 C ATOM 671 C LYS A 45 -2.266 -5.804 2.120 1.00 0.00 C ATOM 672 O LYS A 45 -2.936 -6.822 2.299 1.00 0.00 O ATOM 673 CB LYS A 45 0.049 -6.715 1.849 1.00 0.00 C ATOM 674 CG LYS A 45 1.463 -6.288 1.498 1.00 0.00 C ATOM 675 CD LYS A 45 2.423 -7.464 1.526 1.00 0.00 C ATOM 676 CE LYS A 45 2.648 -8.035 0.134 1.00 0.00 C ATOM 677 NZ LYS A 45 3.825 -8.944 0.090 1.00 0.00 N ATOM 0 H LYS A 45 0.418 -4.323 1.376 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.316 -6.244 0.256 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.067 -6.703 2.933 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.102 -7.744 1.523 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.472 -5.834 0.507 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.799 -5.526 2.201 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.376 -7.146 1.948 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.028 -8.242 2.180 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.758 -8.578 -0.184 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.793 -7.219 -0.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.738 -9.585 -0.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.695 -8.381 -0.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.866 -9.502 0.967 1.00 0.00 H new ATOM 691 N VAL A 46 -2.562 -4.636 2.678 1.00 0.00 N ATOM 692 CA VAL A 46 -3.717 -4.477 3.554 1.00 0.00 C ATOM 693 C VAL A 46 -4.927 -3.964 2.781 1.00 0.00 C ATOM 694 O VAL A 46 -6.069 -4.138 3.206 1.00 0.00 O ATOM 695 CB VAL A 46 -3.415 -3.510 4.714 1.00 0.00 C ATOM 696 CG1 VAL A 46 -4.451 -3.659 5.818 1.00 0.00 C ATOM 697 CG2 VAL A 46 -2.012 -3.747 5.252 1.00 0.00 C ATOM 0 H VAL A 46 -2.018 -3.784 2.539 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.941 -5.462 3.962 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.467 -2.489 4.336 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.221 -2.968 6.629 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.441 -3.435 5.421 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.435 -4.681 6.197 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.815 -3.055 6.071 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.930 -4.772 5.614 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.285 -3.584 4.456 1.00 0.00 H new ATOM 707 N CYS A 47 -4.669 -3.330 1.641 1.00 0.00 N ATOM 708 CA CYS A 47 -5.735 -2.791 0.807 1.00 0.00 C ATOM 709 C CYS A 47 -6.134 -3.787 -0.278 1.00 0.00 C ATOM 710 O CYS A 47 -7.318 -4.055 -0.483 1.00 0.00 O ATOM 711 CB CYS A 47 -5.293 -1.473 0.167 1.00 0.00 C ATOM 712 SG CYS A 47 -5.548 -0.011 1.223 1.00 0.00 S ATOM 0 H CYS A 47 -3.729 -3.177 1.274 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.601 -2.607 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.236 -1.543 -0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.839 -1.334 -0.766 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.698 -0.032 2.206 1.00 0.00 H new ATOM 717 N ALA A 48 -5.138 -4.332 -0.969 1.00 0.00 N ATOM 718 CA ALA A 48 -5.385 -5.300 -2.030 1.00 0.00 C ATOM 719 C ALA A 48 -6.038 -6.563 -1.479 1.00 0.00 C ATOM 720 O ALA A 48 -6.658 -7.327 -2.219 1.00 0.00 O ATOM 721 CB ALA A 48 -4.085 -5.643 -2.743 1.00 0.00 C ATOM 0 H ALA A 48 -4.153 -4.119 -0.813 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.072 -4.851 -2.747 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.284 -6.367 -3.533 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.659 -4.739 -3.178 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.380 -6.069 -2.029 1.00 0.00 H new ATOM 727 N LYS A 49 -5.895 -6.779 -0.176 1.00 0.00 N ATOM 728 CA LYS A 49 -6.471 -7.949 0.475 1.00 0.00 C ATOM 729 C LYS A 49 -7.931 -7.704 0.841 1.00 0.00 C ATOM 730 O LYS A 49 -8.735 -8.636 0.883 1.00 0.00 O ATOM 731 CB LYS A 49 -5.672 -8.307 1.730 1.00 0.00 C ATOM 732 CG LYS A 49 -6.178 -7.624 2.988 1.00 0.00 C ATOM 733 CD LYS A 49 -5.458 -8.130 4.226 1.00 0.00 C ATOM 734 CE LYS A 49 -5.575 -7.148 5.381 1.00 0.00 C ATOM 735 NZ LYS A 49 -6.451 -7.669 6.466 1.00 0.00 N ATOM 0 H LYS A 49 -5.384 -6.158 0.451 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.425 -8.782 -0.226 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.704 -9.387 1.875 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.627 -8.037 1.575 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -6.038 -6.547 2.899 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -7.249 -7.799 3.092 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.875 -9.093 4.522 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.406 -8.296 3.994 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.583 -6.941 5.783 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.974 -6.202 5.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.505 -6.970 7.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.404 -7.843 6.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.057 -8.558 6.834 1.00 0.00 H new