USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 312 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 9 THR OG1 : rot 160:sc= 0.229 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.11 K(o=-0.11,f=-1.2) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0111 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 0:sc= -5.71! USER MOD Single : A 25 ASN : amide:sc= -3.74! C(o=-3.7!,f=-12!) USER MOD Single : A 28 MET CE :methyl -113:sc= -0.265 (180deg=-2.31!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.119 USER MOD Single : A 44 HIS : no HD1:sc= -12.4! C(o=-12!,f=-9.8!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N ALA A 4 -9.088 3.806 -2.741 1.00 0.00 N ATOM 52 CA ALA A 4 -9.528 2.418 -2.822 1.00 0.00 C ATOM 53 C ALA A 4 -9.490 1.751 -1.451 1.00 0.00 C ATOM 54 O ALA A 4 -8.685 2.115 -0.594 1.00 0.00 O ATOM 55 CB ALA A 4 -8.664 1.648 -3.810 1.00 0.00 C ATOM 0 HA ALA A 4 -10.560 2.408 -3.174 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.003 0.613 -3.861 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.744 2.105 -4.796 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.625 1.673 -3.482 1.00 0.00 H new ATOM 61 N PRO A 5 -10.367 0.760 -1.227 1.00 0.00 N ATOM 62 CA PRO A 5 -10.439 0.035 0.049 1.00 0.00 C ATOM 63 C PRO A 5 -9.177 -0.774 0.328 1.00 0.00 C ATOM 64 O PRO A 5 -8.262 -0.818 -0.494 1.00 0.00 O ATOM 65 CB PRO A 5 -11.639 -0.900 -0.136 1.00 0.00 C ATOM 66 CG PRO A 5 -11.787 -1.045 -1.612 1.00 0.00 C ATOM 67 CD PRO A 5 -11.357 0.269 -2.200 1.00 0.00 C ATOM 0 HA PRO A 5 -10.537 0.715 0.895 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.465 -1.865 0.340 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.540 -0.481 0.312 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.171 -1.862 -1.988 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.818 -1.274 -1.881 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.921 0.144 -3.191 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -12.195 0.958 -2.305 1.00 0.00 H new ATOM 75 N CYS A 6 -9.135 -1.417 1.492 1.00 0.00 N ATOM 76 CA CYS A 6 -7.982 -2.227 1.873 1.00 0.00 C ATOM 77 C CYS A 6 -8.358 -3.693 1.990 1.00 0.00 C ATOM 78 O CYS A 6 -7.987 -4.368 2.950 1.00 0.00 O ATOM 79 CB CYS A 6 -7.382 -1.738 3.192 1.00 0.00 C ATOM 80 SG CYS A 6 -8.451 -0.594 4.122 1.00 0.00 S ATOM 0 H CYS A 6 -9.883 -1.393 2.185 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.234 -2.121 1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.161 -2.601 3.819 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.433 -1.243 2.985 1.00 0.00 H new ATOM 85 N ILE A 7 -9.096 -4.178 1.004 1.00 0.00 N ATOM 86 CA ILE A 7 -9.525 -5.561 0.986 1.00 0.00 C ATOM 87 C ILE A 7 -9.608 -6.083 -0.444 1.00 0.00 C ATOM 88 O ILE A 7 -10.677 -6.454 -0.929 1.00 0.00 O ATOM 89 CB ILE A 7 -10.891 -5.709 1.669 1.00 0.00 C ATOM 90 CG1 ILE A 7 -10.761 -5.482 3.176 1.00 0.00 C ATOM 91 CG2 ILE A 7 -11.485 -7.082 1.386 1.00 0.00 C ATOM 92 CD1 ILE A 7 -12.049 -5.029 3.832 1.00 0.00 C ATOM 0 H ILE A 7 -9.410 -3.629 0.204 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.787 -6.148 1.533 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.563 -4.954 1.262 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.428 -6.407 3.647 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.988 -4.735 3.358 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.453 -7.168 1.879 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.612 -7.209 0.311 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.815 -7.854 1.766 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.883 -4.888 4.900 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.372 -4.088 3.387 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -12.820 -5.785 3.681 1.00 0.00 H new ATOM 104 N CYS A 8 -8.467 -6.107 -1.117 1.00 0.00 N ATOM 105 CA CYS A 8 -8.400 -6.586 -2.489 1.00 0.00 C ATOM 106 C CYS A 8 -8.331 -8.105 -2.510 1.00 0.00 C ATOM 107 O CYS A 8 -8.939 -8.763 -3.355 1.00 0.00 O ATOM 108 CB CYS A 8 -7.176 -6.005 -3.187 1.00 0.00 C ATOM 109 SG CYS A 8 -7.560 -4.734 -4.430 1.00 0.00 S ATOM 0 H CYS A 8 -7.573 -5.799 -0.734 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.298 -6.263 -3.016 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.514 -5.574 -2.436 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.628 -6.815 -3.669 1.00 0.00 H new ATOM 114 N THR A 9 -7.579 -8.647 -1.565 1.00 0.00 N ATOM 115 CA THR A 9 -7.404 -10.085 -1.438 1.00 0.00 C ATOM 116 C THR A 9 -6.665 -10.407 -0.155 1.00 0.00 C ATOM 117 O THR A 9 -6.496 -9.553 0.714 1.00 0.00 O ATOM 118 CB THR A 9 -6.612 -10.637 -2.623 1.00 0.00 C ATOM 119 OG1 THR A 9 -6.521 -12.048 -2.553 1.00 0.00 O ATOM 120 CG2 THR A 9 -5.202 -10.091 -2.705 1.00 0.00 C ATOM 0 H THR A 9 -7.074 -8.103 -0.866 1.00 0.00 H new ATOM 0 HA THR A 9 -8.391 -10.548 -1.420 1.00 0.00 H new ATOM 0 HB THR A 9 -7.161 -10.321 -3.510 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.309 -12.407 -3.440 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.694 -10.523 -3.568 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.237 -9.007 -2.810 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.658 -10.350 -1.797 1.00 0.00 H new ATOM 128 N MET A 10 -6.195 -11.637 -0.063 1.00 0.00 N ATOM 129 CA MET A 10 -5.433 -12.072 1.089 1.00 0.00 C ATOM 130 C MET A 10 -4.084 -12.600 0.629 1.00 0.00 C ATOM 131 O MET A 10 -3.394 -13.311 1.361 1.00 0.00 O ATOM 132 CB MET A 10 -6.192 -13.146 1.870 1.00 0.00 C ATOM 133 CG MET A 10 -6.889 -12.615 3.112 1.00 0.00 C ATOM 134 SD MET A 10 -7.579 -10.968 2.868 1.00 0.00 S ATOM 135 CE MET A 10 -7.675 -10.386 4.560 1.00 0.00 C ATOM 0 H MET A 10 -6.329 -12.354 -0.776 1.00 0.00 H new ATOM 0 HA MET A 10 -5.280 -11.223 1.755 1.00 0.00 H new ATOM 0 HB2 MET A 10 -6.933 -13.604 1.215 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.495 -13.932 2.162 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.687 -13.301 3.398 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.180 -12.589 3.939 1.00 0.00 H new ATOM 0 HE1 MET A 10 -8.084 -9.376 4.575 1.00 0.00 H new ATOM 0 HE2 MET A 10 -8.321 -11.048 5.136 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.678 -10.380 5.000 1.00 0.00 H new ATOM 145 N GLN A 11 -3.713 -12.235 -0.596 1.00 0.00 N ATOM 146 CA GLN A 11 -2.444 -12.654 -1.173 1.00 0.00 C ATOM 147 C GLN A 11 -1.292 -11.942 -0.481 1.00 0.00 C ATOM 148 O GLN A 11 -0.519 -11.233 -1.123 1.00 0.00 O ATOM 149 CB GLN A 11 -2.422 -12.354 -2.673 1.00 0.00 C ATOM 150 CG GLN A 11 -3.532 -13.046 -3.447 1.00 0.00 C ATOM 151 CD GLN A 11 -3.057 -14.297 -4.159 1.00 0.00 C ATOM 152 OE1 GLN A 11 -2.005 -14.848 -3.836 1.00 0.00 O ATOM 153 NE2 GLN A 11 -3.832 -14.752 -5.137 1.00 0.00 N ATOM 0 H GLN A 11 -4.278 -11.647 -1.208 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.331 -13.728 -1.027 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.504 -11.277 -2.821 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.459 -12.660 -3.082 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.339 -13.307 -2.762 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.947 -12.352 -4.178 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.696 -14.264 -5.372 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.563 -15.590 -5.653 1.00 0.00 H new ATOM 162 N TYR A 12 -1.208 -12.136 0.835 1.00 0.00 N ATOM 163 CA TYR A 12 -0.174 -11.521 1.667 1.00 0.00 C ATOM 164 C TYR A 12 1.031 -11.070 0.850 1.00 0.00 C ATOM 165 O TYR A 12 2.040 -11.770 0.771 1.00 0.00 O ATOM 166 CB TYR A 12 0.275 -12.502 2.751 1.00 0.00 C ATOM 167 CG TYR A 12 0.800 -11.826 3.997 1.00 0.00 C ATOM 168 CD1 TYR A 12 0.081 -10.813 4.618 1.00 0.00 C ATOM 169 CD2 TYR A 12 2.018 -12.201 4.552 1.00 0.00 C ATOM 170 CE1 TYR A 12 0.559 -10.192 5.756 1.00 0.00 C ATOM 171 CE2 TYR A 12 2.503 -11.584 5.690 1.00 0.00 C ATOM 172 CZ TYR A 12 1.771 -10.582 6.287 1.00 0.00 C ATOM 173 OH TYR A 12 2.251 -9.963 7.420 1.00 0.00 O ATOM 0 H TYR A 12 -1.857 -12.726 1.356 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.611 -10.634 2.126 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.565 -13.142 3.021 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.051 -13.150 2.344 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.868 -10.505 4.204 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.595 -12.987 4.087 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.013 -9.406 6.227 1.00 0.00 H new ATOM 0 HE2 TYR A 12 3.451 -11.886 6.109 1.00 0.00 H new ATOM 0 HH TYR A 12 3.115 -10.354 7.665 1.00 0.00 H new ATOM 183 N ASP A 13 0.921 -9.888 0.254 1.00 0.00 N ATOM 184 CA ASP A 13 2.001 -9.332 -0.544 1.00 0.00 C ATOM 185 C ASP A 13 2.437 -8.001 0.042 1.00 0.00 C ATOM 186 O ASP A 13 2.199 -6.944 -0.542 1.00 0.00 O ATOM 187 CB ASP A 13 1.555 -9.149 -1.995 1.00 0.00 C ATOM 188 CG ASP A 13 2.571 -9.685 -2.985 1.00 0.00 C ATOM 189 OD1 ASP A 13 3.096 -10.795 -2.757 1.00 0.00 O ATOM 190 OD2 ASP A 13 2.841 -8.994 -3.991 1.00 0.00 O ATOM 0 H ASP A 13 0.092 -9.297 0.310 1.00 0.00 H new ATOM 0 HA ASP A 13 2.843 -10.024 -0.528 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.602 -9.656 -2.146 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.386 -8.090 -2.189 1.00 0.00 H new ATOM 195 N PRO A 14 3.069 -8.035 1.224 1.00 0.00 N ATOM 196 CA PRO A 14 3.524 -6.828 1.907 1.00 0.00 C ATOM 197 C PRO A 14 4.488 -6.012 1.059 1.00 0.00 C ATOM 198 O PRO A 14 5.667 -6.341 0.940 1.00 0.00 O ATOM 199 CB PRO A 14 4.215 -7.349 3.171 1.00 0.00 C ATOM 200 CG PRO A 14 4.474 -8.794 2.910 1.00 0.00 C ATOM 201 CD PRO A 14 3.378 -9.251 1.990 1.00 0.00 C ATOM 0 HA PRO A 14 2.696 -6.152 2.121 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.144 -6.811 3.362 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.583 -7.215 4.049 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.453 -8.939 2.453 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.468 -9.365 3.838 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.706 -10.065 1.343 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.511 -9.613 2.542 1.00 0.00 H new ATOM 209 N VAL A 15 3.965 -4.946 0.471 1.00 0.00 N ATOM 210 CA VAL A 15 4.744 -4.067 -0.371 1.00 0.00 C ATOM 211 C VAL A 15 5.176 -2.830 0.382 1.00 0.00 C ATOM 212 O VAL A 15 4.375 -2.151 1.022 1.00 0.00 O ATOM 213 CB VAL A 15 3.932 -3.655 -1.604 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.650 -4.867 -2.476 1.00 0.00 C ATOM 215 CG2 VAL A 15 2.635 -2.976 -1.189 1.00 0.00 C ATOM 0 H VAL A 15 2.988 -4.671 0.568 1.00 0.00 H new ATOM 0 HA VAL A 15 5.634 -4.612 -0.685 1.00 0.00 H new ATOM 0 HB VAL A 15 4.517 -2.941 -2.183 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.073 -4.561 -3.348 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.592 -5.309 -2.801 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.083 -5.602 -1.905 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.073 -2.691 -2.078 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.040 -3.664 -0.589 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.862 -2.086 -0.602 1.00 0.00 H new ATOM 225 N CYS A 16 6.458 -2.547 0.283 1.00 0.00 N ATOM 226 CA CYS A 16 7.041 -1.397 0.929 1.00 0.00 C ATOM 227 C CYS A 16 6.762 -0.138 0.129 1.00 0.00 C ATOM 228 O CYS A 16 7.166 -0.019 -1.028 1.00 0.00 O ATOM 229 CB CYS A 16 8.532 -1.615 1.110 1.00 0.00 C ATOM 230 SG CYS A 16 9.088 -1.489 2.839 1.00 0.00 S ATOM 0 H CYS A 16 7.123 -3.110 -0.248 1.00 0.00 H new ATOM 0 HA CYS A 16 6.588 -1.269 1.912 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.795 -2.600 0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.072 -0.883 0.510 1.00 0.00 H new ATOM 235 N GLY A 17 6.051 0.794 0.749 1.00 0.00 N ATOM 236 CA GLY A 17 5.710 2.020 0.075 1.00 0.00 C ATOM 237 C GLY A 17 6.486 3.207 0.576 1.00 0.00 C ATOM 238 O GLY A 17 6.667 3.390 1.794 1.00 0.00 O ATOM 0 H GLY A 17 5.707 0.718 1.706 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.889 1.902 -0.994 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.644 2.212 0.200 1.00 0.00 H new ATOM 242 N SER A 18 6.941 4.006 -0.385 1.00 0.00 N ATOM 243 CA SER A 18 7.708 5.200 -0.110 1.00 0.00 C ATOM 244 C SER A 18 7.085 5.973 1.030 1.00 0.00 C ATOM 245 O SER A 18 6.156 6.759 0.839 1.00 0.00 O ATOM 246 CB SER A 18 7.805 6.082 -1.355 1.00 0.00 C ATOM 247 OG SER A 18 8.032 7.436 -1.005 1.00 0.00 O ATOM 0 H SER A 18 6.783 3.836 -1.378 1.00 0.00 H new ATOM 0 HA SER A 18 8.716 4.899 0.177 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.614 5.728 -1.993 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.885 6.002 -1.934 1.00 0.00 H new ATOM 0 HG SER A 18 8.092 7.979 -1.819 1.00 0.00 H new ATOM 253 N ASP A 19 7.611 5.719 2.211 1.00 0.00 N ATOM 254 CA ASP A 19 7.150 6.354 3.433 1.00 0.00 C ATOM 255 C ASP A 19 7.716 5.611 4.633 1.00 0.00 C ATOM 256 O ASP A 19 7.840 6.164 5.725 1.00 0.00 O ATOM 257 CB ASP A 19 5.619 6.363 3.494 1.00 0.00 C ATOM 258 CG ASP A 19 5.041 7.743 3.246 1.00 0.00 C ATOM 259 OD1 ASP A 19 5.550 8.448 2.351 1.00 0.00 O ATOM 260 OD2 ASP A 19 4.077 8.116 3.948 1.00 0.00 O ATOM 0 H ASP A 19 8.377 5.061 2.353 1.00 0.00 H new ATOM 0 HA ASP A 19 7.498 7.387 3.447 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.224 5.668 2.753 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.294 6.006 4.471 1.00 0.00 H new ATOM 265 N GLY A 20 8.048 4.342 4.413 1.00 0.00 N ATOM 266 CA GLY A 20 8.585 3.520 5.467 1.00 0.00 C ATOM 267 C GLY A 20 7.536 2.583 6.005 1.00 0.00 C ATOM 268 O GLY A 20 7.578 2.196 7.172 1.00 0.00 O ATOM 0 H GLY A 20 7.951 3.871 3.513 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.432 2.946 5.091 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.960 4.152 6.271 1.00 0.00 H new ATOM 272 N ILE A 21 6.570 2.233 5.156 1.00 0.00 N ATOM 273 CA ILE A 21 5.494 1.353 5.586 1.00 0.00 C ATOM 274 C ILE A 21 5.376 0.111 4.713 1.00 0.00 C ATOM 275 O ILE A 21 5.506 0.179 3.490 1.00 0.00 O ATOM 276 CB ILE A 21 4.148 2.093 5.575 1.00 0.00 C ATOM 277 CG1 ILE A 21 4.278 3.449 6.271 1.00 0.00 C ATOM 278 CG2 ILE A 21 3.073 1.248 6.240 1.00 0.00 C ATOM 279 CD1 ILE A 21 4.070 3.383 7.769 1.00 0.00 C ATOM 0 H ILE A 21 6.513 2.541 4.185 1.00 0.00 H new ATOM 0 HA ILE A 21 5.742 1.039 6.600 1.00 0.00 H new ATOM 0 HB ILE A 21 3.855 2.267 4.540 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.267 3.859 6.068 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.552 4.140 5.842 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.125 1.786 6.224 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.965 0.307 5.701 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.357 1.044 7.272 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.177 4.380 8.195 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.071 3.003 7.981 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.812 2.718 8.210 1.00 0.00 H new ATOM 291 N THR A 22 5.103 -1.022 5.354 1.00 0.00 N ATOM 292 CA THR A 22 4.935 -2.284 4.646 1.00 0.00 C ATOM 293 C THR A 22 3.453 -2.607 4.520 1.00 0.00 C ATOM 294 O THR A 22 2.821 -3.081 5.464 1.00 0.00 O ATOM 295 CB THR A 22 5.660 -3.419 5.367 1.00 0.00 C ATOM 296 OG1 THR A 22 6.780 -2.928 6.083 1.00 0.00 O ATOM 297 CG2 THR A 22 6.151 -4.493 4.423 1.00 0.00 C ATOM 0 H THR A 22 4.993 -1.090 6.366 1.00 0.00 H new ATOM 0 HA THR A 22 5.371 -2.183 3.652 1.00 0.00 H new ATOM 0 HB THR A 22 4.925 -3.854 6.045 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.228 -3.671 6.538 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.658 -5.273 4.991 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.303 -4.925 3.891 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.846 -4.057 3.706 1.00 0.00 H new ATOM 305 N TYR A 23 2.902 -2.319 3.352 1.00 0.00 N ATOM 306 CA TYR A 23 1.488 -2.543 3.087 1.00 0.00 C ATOM 307 C TYR A 23 1.209 -3.991 2.715 1.00 0.00 C ATOM 308 O TYR A 23 1.742 -4.501 1.739 1.00 0.00 O ATOM 309 CB TYR A 23 1.052 -1.596 1.982 1.00 0.00 C ATOM 310 CG TYR A 23 1.457 -0.171 2.284 1.00 0.00 C ATOM 311 CD1 TYR A 23 2.702 0.309 1.894 1.00 0.00 C ATOM 312 CD2 TYR A 23 0.616 0.681 2.985 1.00 0.00 C ATOM 313 CE1 TYR A 23 3.093 1.600 2.189 1.00 0.00 C ATOM 314 CE2 TYR A 23 1.003 1.974 3.286 1.00 0.00 C ATOM 315 CZ TYR A 23 2.242 2.427 2.885 1.00 0.00 C ATOM 316 OH TYR A 23 2.630 3.712 3.187 1.00 0.00 O ATOM 0 H TYR A 23 3.418 -1.926 2.565 1.00 0.00 H new ATOM 0 HA TYR A 23 0.914 -2.343 3.992 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.495 -1.909 1.037 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.030 -1.650 1.860 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.375 -0.339 1.351 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.355 0.329 3.300 1.00 0.00 H new ATOM 0 HE1 TYR A 23 4.062 1.959 1.875 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.338 2.626 3.833 1.00 0.00 H new ATOM 0 HH TYR A 23 3.531 3.872 2.837 1.00 0.00 H new ATOM 326 N GLY A 24 0.357 -4.640 3.504 1.00 0.00 N ATOM 327 CA GLY A 24 0.014 -6.028 3.261 1.00 0.00 C ATOM 328 C GLY A 24 -0.181 -6.320 1.796 1.00 0.00 C ATOM 329 O GLY A 24 0.014 -7.448 1.346 1.00 0.00 O ATOM 0 H GLY A 24 -0.104 -4.224 4.313 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.802 -6.669 3.655 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.899 -6.275 3.803 1.00 0.00 H new ATOM 333 N ASN A 25 -0.562 -5.294 1.056 1.00 0.00 N ATOM 334 CA ASN A 25 -0.790 -5.428 -0.376 1.00 0.00 C ATOM 335 C ASN A 25 -0.859 -4.062 -1.051 1.00 0.00 C ATOM 336 O ASN A 25 -1.348 -3.096 -0.468 1.00 0.00 O ATOM 337 CB ASN A 25 -2.088 -6.198 -0.641 1.00 0.00 C ATOM 338 CG ASN A 25 -2.004 -7.651 -0.218 1.00 0.00 C ATOM 339 OD1 ASN A 25 -1.033 -8.343 -0.523 1.00 0.00 O ATOM 340 ND2 ASN A 25 -3.030 -8.126 0.483 1.00 0.00 N ATOM 0 H ASN A 25 -0.721 -4.355 1.422 1.00 0.00 H new ATOM 0 HA ASN A 25 0.050 -5.982 -0.796 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.907 -5.716 -0.108 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.326 -6.147 -1.704 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.032 -9.099 0.789 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.815 -7.517 0.714 1.00 0.00 H new ATOM 347 N ALA A 26 -0.378 -3.992 -2.289 1.00 0.00 N ATOM 348 CA ALA A 26 -0.405 -2.746 -3.045 1.00 0.00 C ATOM 349 C ALA A 26 -1.795 -2.132 -2.976 1.00 0.00 C ATOM 350 O ALA A 26 -1.960 -0.914 -3.052 1.00 0.00 O ATOM 351 CB ALA A 26 -0.001 -2.993 -4.489 1.00 0.00 C ATOM 0 H ALA A 26 0.034 -4.781 -2.788 1.00 0.00 H new ATOM 0 HA ALA A 26 0.310 -2.049 -2.607 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.026 -2.053 -5.040 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.008 -3.404 -4.519 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.695 -3.699 -4.945 1.00 0.00 H new ATOM 357 N CYS A 27 -2.787 -2.996 -2.801 1.00 0.00 N ATOM 358 CA CYS A 27 -4.171 -2.573 -2.684 1.00 0.00 C ATOM 359 C CYS A 27 -4.391 -2.004 -1.300 1.00 0.00 C ATOM 360 O CYS A 27 -4.857 -0.878 -1.146 1.00 0.00 O ATOM 361 CB CYS A 27 -5.114 -3.741 -2.949 1.00 0.00 C ATOM 362 SG CYS A 27 -5.800 -3.753 -4.638 1.00 0.00 S ATOM 0 H CYS A 27 -2.653 -4.005 -2.737 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.384 -1.806 -3.428 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.580 -4.675 -2.776 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.935 -3.705 -2.232 1.00 0.00 H new ATOM 367 N MET A 28 -3.983 -2.755 -0.285 1.00 0.00 N ATOM 368 CA MET A 28 -4.077 -2.260 1.073 1.00 0.00 C ATOM 369 C MET A 28 -3.515 -0.856 1.050 1.00 0.00 C ATOM 370 O MET A 28 -4.027 0.068 1.682 1.00 0.00 O ATOM 371 CB MET A 28 -3.264 -3.136 2.010 1.00 0.00 C ATOM 372 CG MET A 28 -3.892 -4.493 2.271 1.00 0.00 C ATOM 373 SD MET A 28 -4.116 -4.827 4.029 1.00 0.00 S ATOM 374 CE MET A 28 -3.668 -6.559 4.109 1.00 0.00 C ATOM 0 H MET A 28 -3.591 -3.692 -0.377 1.00 0.00 H new ATOM 0 HA MET A 28 -5.107 -2.270 1.429 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.270 -3.280 1.588 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.135 -2.616 2.959 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.858 -4.545 1.769 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.264 -5.270 1.834 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.548 -7.151 4.360 1.00 0.00 H new ATOM 0 HE2 MET A 28 -3.279 -6.879 3.143 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.904 -6.702 4.873 1.00 0.00 H new ATOM 384 N LEU A 29 -2.476 -0.721 0.233 1.00 0.00 N ATOM 385 CA LEU A 29 -1.823 0.544 -0.003 1.00 0.00 C ATOM 386 C LEU A 29 -2.835 1.543 -0.490 1.00 0.00 C ATOM 387 O LEU A 29 -2.968 2.634 0.052 1.00 0.00 O ATOM 388 CB LEU A 29 -0.753 0.371 -1.063 1.00 0.00 C ATOM 389 CG LEU A 29 0.650 0.782 -0.637 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.527 0.989 -1.858 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.607 2.058 0.193 1.00 0.00 C ATOM 0 H LEU A 29 -2.066 -1.499 -0.285 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.370 0.896 0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.732 -0.675 -1.368 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.035 0.953 -1.940 1.00 0.00 H new ATOM 0 HG LEU A 29 1.071 -0.016 -0.026 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.528 1.283 -1.542 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.584 0.061 -2.427 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.100 1.772 -2.484 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.619 2.335 0.487 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.168 2.862 -0.398 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.002 1.892 1.085 1.00 0.00 H new ATOM 403 N LEU A 30 -3.558 1.147 -1.519 1.00 0.00 N ATOM 404 CA LEU A 30 -4.582 2.000 -2.069 1.00 0.00 C ATOM 405 C LEU A 30 -5.430 2.527 -0.925 1.00 0.00 C ATOM 406 O LEU A 30 -5.905 3.665 -0.957 1.00 0.00 O ATOM 407 CB LEU A 30 -5.435 1.228 -3.079 1.00 0.00 C ATOM 408 CG LEU A 30 -4.921 1.270 -4.516 1.00 0.00 C ATOM 409 CD1 LEU A 30 -5.843 0.485 -5.435 1.00 0.00 C ATOM 410 CD2 LEU A 30 -4.785 2.708 -4.994 1.00 0.00 C ATOM 0 H LEU A 30 -3.454 0.246 -1.985 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.129 2.837 -2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.497 0.187 -2.761 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.449 1.629 -3.059 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.935 0.807 -4.542 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.461 0.526 -6.455 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.887 -0.553 -5.106 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.843 0.918 -5.404 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.417 2.717 -6.020 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.757 3.199 -4.953 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.083 3.240 -4.352 1.00 0.00 H new ATOM 422 N CYS A 31 -5.577 1.706 0.118 1.00 0.00 N ATOM 423 CA CYS A 31 -6.331 2.123 1.292 1.00 0.00 C ATOM 424 C CYS A 31 -5.500 3.125 2.080 1.00 0.00 C ATOM 425 O CYS A 31 -6.030 4.066 2.672 1.00 0.00 O ATOM 426 CB CYS A 31 -6.695 0.927 2.167 1.00 0.00 C ATOM 427 SG CYS A 31 -8.191 1.182 3.176 1.00 0.00 S ATOM 0 H CYS A 31 -5.189 0.764 0.170 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.263 2.588 0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.842 0.054 1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.857 0.703 2.827 1.00 0.00 H new ATOM 432 N ALA A 32 -4.186 2.928 2.046 1.00 0.00 N ATOM 433 CA ALA A 32 -3.257 3.822 2.715 1.00 0.00 C ATOM 434 C ALA A 32 -3.276 5.179 2.034 1.00 0.00 C ATOM 435 O ALA A 32 -3.638 6.183 2.633 1.00 0.00 O ATOM 436 CB ALA A 32 -1.852 3.238 2.702 1.00 0.00 C ATOM 0 H ALA A 32 -3.741 2.151 1.558 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.564 3.942 3.754 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -1.169 3.921 3.207 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.852 2.278 3.218 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.526 3.096 1.671 1.00 0.00 H new ATOM 442 N SER A 33 -2.912 5.202 0.762 1.00 0.00 N ATOM 443 CA SER A 33 -2.919 6.443 0.004 1.00 0.00 C ATOM 444 C SER A 33 -4.265 7.141 0.168 1.00 0.00 C ATOM 445 O SER A 33 -4.378 8.353 -0.016 1.00 0.00 O ATOM 446 CB SER A 33 -2.648 6.169 -1.477 1.00 0.00 C ATOM 447 OG SER A 33 -2.127 7.318 -2.121 1.00 0.00 O ATOM 0 H SER A 33 -2.610 4.382 0.236 1.00 0.00 H new ATOM 0 HA SER A 33 -2.130 7.090 0.386 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.944 5.343 -1.574 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.571 5.860 -1.968 1.00 0.00 H new ATOM 0 HG SER A 33 -1.961 7.117 -3.066 1.00 0.00 H new ATOM 453 N ALA A 34 -5.285 6.359 0.513 1.00 0.00 N ATOM 454 CA ALA A 34 -6.630 6.888 0.700 1.00 0.00 C ATOM 455 C ALA A 34 -6.796 7.583 2.050 1.00 0.00 C ATOM 456 O ALA A 34 -7.437 8.628 2.138 1.00 0.00 O ATOM 457 CB ALA A 34 -7.654 5.771 0.554 1.00 0.00 C ATOM 0 H ALA A 34 -5.203 5.354 0.669 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.796 7.639 -0.072 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.656 6.175 0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.576 5.334 -0.441 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.464 5.003 1.303 1.00 0.00 H new ATOM 463 N ARG A 35 -6.231 6.996 3.100 1.00 0.00 N ATOM 464 CA ARG A 35 -6.346 7.574 4.438 1.00 0.00 C ATOM 465 C ARG A 35 -5.245 7.072 5.367 1.00 0.00 C ATOM 466 O ARG A 35 -5.520 6.589 6.465 1.00 0.00 O ATOM 467 CB ARG A 35 -7.712 7.236 5.034 1.00 0.00 C ATOM 468 CG ARG A 35 -8.255 5.891 4.582 1.00 0.00 C ATOM 469 CD ARG A 35 -7.425 4.743 5.134 1.00 0.00 C ATOM 470 NE ARG A 35 -7.816 4.391 6.496 1.00 0.00 N ATOM 471 CZ ARG A 35 -7.609 3.193 7.036 1.00 0.00 C ATOM 472 NH1 ARG A 35 -7.019 2.238 6.331 1.00 0.00 N ATOM 473 NH2 ARG A 35 -7.990 2.950 8.283 1.00 0.00 N ATOM 0 H ARG A 35 -5.694 6.130 3.054 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.239 8.655 4.342 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.636 7.241 6.121 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.422 8.016 4.760 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.289 5.785 4.911 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.261 5.847 3.493 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.536 3.872 4.488 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.370 5.018 5.119 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.273 5.103 7.065 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.723 2.421 5.372 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.861 1.320 6.747 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.443 3.682 8.830 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.830 2.031 8.695 1.00 0.00 H new ATOM 487 N SER A 36 -4.001 7.183 4.921 1.00 0.00 N ATOM 488 CA SER A 36 -2.863 6.736 5.715 1.00 0.00 C ATOM 489 C SER A 36 -2.255 7.888 6.507 1.00 0.00 C ATOM 490 O SER A 36 -2.502 8.027 7.706 1.00 0.00 O ATOM 491 CB SER A 36 -1.806 6.099 4.810 1.00 0.00 C ATOM 492 OG SER A 36 -0.771 5.502 5.572 1.00 0.00 O ATOM 0 H SER A 36 -3.754 7.579 4.014 1.00 0.00 H new ATOM 0 HA SER A 36 -3.219 5.991 6.426 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.273 5.347 4.174 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.384 6.857 4.150 1.00 0.00 H new ATOM 0 HG SER A 36 -0.110 5.101 4.969 1.00 0.00 H new ATOM 498 N ASP A 37 -1.461 8.711 5.835 1.00 0.00 N ATOM 499 CA ASP A 37 -0.818 9.850 6.482 1.00 0.00 C ATOM 500 C ASP A 37 -0.163 10.764 5.452 1.00 0.00 C ATOM 501 O ASP A 37 -0.184 11.987 5.592 1.00 0.00 O ATOM 502 CB ASP A 37 0.225 9.367 7.492 1.00 0.00 C ATOM 503 CG ASP A 37 0.784 10.499 8.331 1.00 0.00 C ATOM 504 OD1 ASP A 37 1.458 11.382 7.761 1.00 0.00 O ATOM 505 OD2 ASP A 37 0.550 10.500 9.558 1.00 0.00 O ATOM 0 H ASP A 37 -1.246 8.612 4.843 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.585 10.419 7.007 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.225 8.621 8.147 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.040 8.875 6.961 1.00 0.00 H new ATOM 510 N THR A 38 0.418 10.163 4.421 1.00 0.00 N ATOM 511 CA THR A 38 1.079 10.925 3.367 1.00 0.00 C ATOM 512 C THR A 38 1.100 10.140 2.060 1.00 0.00 C ATOM 513 O THR A 38 0.966 8.917 2.055 1.00 0.00 O ATOM 514 CB THR A 38 2.506 11.285 3.786 1.00 0.00 C ATOM 515 OG1 THR A 38 2.740 10.919 5.134 1.00 0.00 O ATOM 516 CG2 THR A 38 2.816 12.760 3.649 1.00 0.00 C ATOM 0 H THR A 38 0.445 9.152 4.292 1.00 0.00 H new ATOM 0 HA THR A 38 0.514 11.843 3.208 1.00 0.00 H new ATOM 0 HB THR A 38 3.155 10.730 3.108 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.658 11.156 5.383 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.843 12.947 3.962 1.00 0.00 H new ATOM 0 HG22 THR A 38 2.693 13.063 2.609 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.135 13.335 4.277 1.00 0.00 H new ATOM 524 N PRO A 39 1.271 10.842 0.931 1.00 0.00 N ATOM 525 CA PRO A 39 1.312 10.216 -0.395 1.00 0.00 C ATOM 526 C PRO A 39 2.423 9.177 -0.508 1.00 0.00 C ATOM 527 O PRO A 39 3.566 9.510 -0.821 1.00 0.00 O ATOM 528 CB PRO A 39 1.583 11.391 -1.342 1.00 0.00 C ATOM 529 CG PRO A 39 1.159 12.603 -0.586 1.00 0.00 C ATOM 530 CD PRO A 39 1.438 12.303 0.859 1.00 0.00 C ATOM 0 HA PRO A 39 0.390 9.678 -0.618 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.637 11.444 -1.613 1.00 0.00 H new ATOM 0 HB3 PRO A 39 1.020 11.288 -2.270 1.00 0.00 H new ATOM 0 HG2 PRO A 39 1.711 13.483 -0.916 1.00 0.00 H new ATOM 0 HG3 PRO A 39 0.101 12.813 -0.745 1.00 0.00 H new ATOM 0 HD2 PRO A 39 2.443 12.609 1.148 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.744 12.822 1.520 1.00 0.00 H new ATOM 538 N ILE A 40 2.082 7.919 -0.248 1.00 0.00 N ATOM 539 CA ILE A 40 3.050 6.837 -0.319 1.00 0.00 C ATOM 540 C ILE A 40 3.347 6.459 -1.766 1.00 0.00 C ATOM 541 O ILE A 40 2.521 6.672 -2.654 1.00 0.00 O ATOM 542 CB ILE A 40 2.529 5.600 0.424 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.293 5.047 -0.303 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.232 5.946 1.879 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.022 5.035 0.524 1.00 0.00 C ATOM 0 H ILE A 40 1.141 7.626 0.014 1.00 0.00 H new ATOM 0 HA ILE A 40 3.968 7.188 0.152 1.00 0.00 H new ATOM 0 HB ILE A 40 3.292 4.821 0.428 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.120 5.641 -1.200 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.506 4.030 -0.631 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.863 5.060 2.396 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.144 6.295 2.363 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.476 6.731 1.919 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.796 4.629 -0.071 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.169 4.416 1.409 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.223 6.052 0.830 1.00 0.00 H new ATOM 557 N GLU A 41 4.527 5.897 -2.000 1.00 0.00 N ATOM 558 CA GLU A 41 4.922 5.491 -3.349 1.00 0.00 C ATOM 559 C GLU A 41 5.737 4.203 -3.316 1.00 0.00 C ATOM 560 O GLU A 41 6.941 4.228 -3.066 1.00 0.00 O ATOM 561 CB GLU A 41 5.725 6.603 -4.023 1.00 0.00 C ATOM 562 CG GLU A 41 4.864 7.584 -4.801 1.00 0.00 C ATOM 563 CD GLU A 41 5.470 8.972 -4.860 1.00 0.00 C ATOM 564 OE1 GLU A 41 6.661 9.115 -4.514 1.00 0.00 O ATOM 565 OE2 GLU A 41 4.752 9.917 -5.251 1.00 0.00 O ATOM 0 H GLU A 41 5.225 5.712 -1.280 1.00 0.00 H new ATOM 0 HA GLU A 41 4.016 5.307 -3.926 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.286 7.147 -3.263 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.454 6.156 -4.699 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.720 7.211 -5.815 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.878 7.641 -4.340 1.00 0.00 H new ATOM 572 N LEU A 42 5.070 3.076 -3.560 1.00 0.00 N ATOM 573 CA LEU A 42 5.734 1.774 -3.545 1.00 0.00 C ATOM 574 C LEU A 42 7.168 1.866 -4.029 1.00 0.00 C ATOM 575 O LEU A 42 7.513 2.713 -4.853 1.00 0.00 O ATOM 576 CB LEU A 42 4.970 0.757 -4.387 1.00 0.00 C ATOM 577 CG LEU A 42 4.485 -0.494 -3.642 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.492 -1.619 -3.794 1.00 0.00 C ATOM 579 CD2 LEU A 42 4.242 -0.198 -2.169 1.00 0.00 C ATOM 0 H LEU A 42 4.073 3.038 -3.770 1.00 0.00 H new ATOM 0 HA LEU A 42 5.745 1.439 -2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.105 1.254 -4.827 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.610 0.441 -5.211 1.00 0.00 H new ATOM 0 HG LEU A 42 3.538 -0.804 -4.084 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.136 -2.501 -3.261 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.613 -1.858 -4.850 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.451 -1.307 -3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.899 -1.103 -1.668 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.169 0.143 -1.709 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.483 0.579 -2.074 1.00 0.00 H new ATOM 591 N VAL A 43 7.999 0.980 -3.499 1.00 0.00 N ATOM 592 CA VAL A 43 9.409 0.943 -3.864 1.00 0.00 C ATOM 593 C VAL A 43 9.923 -0.491 -3.952 1.00 0.00 C ATOM 594 O VAL A 43 10.698 -0.826 -4.847 1.00 0.00 O ATOM 595 CB VAL A 43 10.279 1.725 -2.861 1.00 0.00 C ATOM 596 CG1 VAL A 43 10.902 2.939 -3.531 1.00 0.00 C ATOM 597 CG2 VAL A 43 9.472 2.138 -1.638 1.00 0.00 C ATOM 0 H VAL A 43 7.722 0.277 -2.814 1.00 0.00 H new ATOM 0 HA VAL A 43 9.486 1.415 -4.843 1.00 0.00 H new ATOM 0 HB VAL A 43 11.080 1.067 -2.524 1.00 0.00 H new ATOM 0 HG11 VAL A 43 11.513 3.480 -2.808 1.00 0.00 H new ATOM 0 HG12 VAL A 43 11.526 2.615 -4.364 1.00 0.00 H new ATOM 0 HG13 VAL A 43 10.114 3.594 -3.902 1.00 0.00 H new ATOM 0 HG21 VAL A 43 10.112 2.688 -0.948 1.00 0.00 H new ATOM 0 HG22 VAL A 43 8.642 2.773 -1.947 1.00 0.00 H new ATOM 0 HG23 VAL A 43 9.083 1.249 -1.142 1.00 0.00 H new ATOM 607 N HIS A 44 9.480 -1.337 -3.027 1.00 0.00 N ATOM 608 CA HIS A 44 9.890 -2.733 -3.014 1.00 0.00 C ATOM 609 C HIS A 44 8.777 -3.606 -2.459 1.00 0.00 C ATOM 610 O HIS A 44 8.327 -3.407 -1.336 1.00 0.00 O ATOM 611 CB HIS A 44 11.166 -2.927 -2.194 1.00 0.00 C ATOM 612 CG HIS A 44 11.623 -1.696 -1.478 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.467 -0.764 -2.043 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.357 -1.254 -0.229 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.701 0.199 -1.170 1.00 0.00 C ATOM 616 NE2 HIS A 44 12.038 -0.074 -0.063 1.00 0.00 N ATOM 0 H HIS A 44 8.838 -1.078 -2.278 1.00 0.00 H new ATOM 0 HA HIS A 44 10.097 -3.030 -4.042 1.00 0.00 H new ATOM 0 HB2 HIS A 44 10.999 -3.719 -1.464 1.00 0.00 H new ATOM 0 HB3 HIS A 44 11.963 -3.267 -2.856 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.727 -1.739 0.502 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.328 1.063 -1.335 1.00 0.00 H new ATOM 0 HE2 HIS A 44 12.032 0.499 0.781 1.00 0.00 H new ATOM 625 N LYS A 45 8.332 -4.562 -3.266 1.00 0.00 N ATOM 626 CA LYS A 45 7.257 -5.468 -2.872 1.00 0.00 C ATOM 627 C LYS A 45 7.701 -6.415 -1.759 1.00 0.00 C ATOM 628 O LYS A 45 7.835 -7.620 -1.972 1.00 0.00 O ATOM 629 CB LYS A 45 6.780 -6.273 -4.080 1.00 0.00 C ATOM 630 CG LYS A 45 6.198 -5.414 -5.191 1.00 0.00 C ATOM 631 CD LYS A 45 5.492 -6.259 -6.238 1.00 0.00 C ATOM 632 CE LYS A 45 5.907 -5.864 -7.647 1.00 0.00 C ATOM 633 NZ LYS A 45 4.890 -6.263 -8.658 1.00 0.00 N ATOM 0 H LYS A 45 8.700 -4.731 -4.202 1.00 0.00 H new ATOM 0 HA LYS A 45 6.435 -4.863 -2.490 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.617 -6.848 -4.477 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.027 -6.990 -3.754 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.495 -4.696 -4.767 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.995 -4.839 -5.663 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.721 -7.312 -6.072 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.413 -6.147 -6.131 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.059 -4.786 -7.692 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.862 -6.331 -7.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.211 -5.976 -9.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.763 -7.295 -8.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.985 -5.797 -8.443 1.00 0.00 H new ATOM 647 N GLY A 46 7.923 -5.859 -0.574 1.00 0.00 N ATOM 648 CA GLY A 46 8.344 -6.648 0.559 1.00 0.00 C ATOM 649 C GLY A 46 8.640 -5.770 1.750 1.00 0.00 C ATOM 650 O GLY A 46 8.293 -4.589 1.753 1.00 0.00 O ATOM 0 H GLY A 46 7.816 -4.863 -0.381 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.565 -7.366 0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.232 -7.222 0.297 1.00 0.00 H new ATOM 654 N ARG A 47 9.286 -6.328 2.758 1.00 0.00 N ATOM 655 CA ARG A 47 9.623 -5.556 3.941 1.00 0.00 C ATOM 656 C ARG A 47 10.910 -4.785 3.717 1.00 0.00 C ATOM 657 O ARG A 47 11.886 -4.942 4.452 1.00 0.00 O ATOM 658 CB ARG A 47 9.744 -6.470 5.158 1.00 0.00 C ATOM 659 CG ARG A 47 8.555 -7.399 5.328 1.00 0.00 C ATOM 660 CD ARG A 47 8.893 -8.583 6.216 1.00 0.00 C ATOM 661 NE ARG A 47 7.905 -9.652 6.101 1.00 0.00 N ATOM 662 CZ ARG A 47 8.055 -10.855 6.644 1.00 0.00 C ATOM 663 NH1 ARG A 47 9.146 -11.138 7.343 1.00 0.00 N ATOM 664 NH2 ARG A 47 7.112 -11.774 6.493 1.00 0.00 N ATOM 0 H ARG A 47 9.585 -7.303 2.782 1.00 0.00 H new ATOM 0 HA ARG A 47 8.823 -4.841 4.131 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.652 -7.066 5.068 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.851 -5.859 6.054 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.720 -6.847 5.759 1.00 0.00 H new ATOM 0 HG3 ARG A 47 8.230 -7.757 4.351 1.00 0.00 H new ATOM 0 HD2 ARG A 47 9.877 -8.968 5.948 1.00 0.00 H new ATOM 0 HD3 ARG A 47 8.952 -8.253 7.253 1.00 0.00 H new ATOM 0 HE ARG A 47 7.052 -9.465 5.574 1.00 0.00 H new ATOM 0 HH11 ARG A 47 9.872 -10.431 7.464 1.00 0.00 H new ATOM 0 HH12 ARG A 47 9.260 -12.062 7.759 1.00 0.00 H new ATOM 0 HH21 ARG A 47 6.270 -11.558 5.959 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.228 -12.697 6.910 1.00 0.00 H new ATOM 678 N CYS A 48 10.897 -3.938 2.695 1.00 0.00 N ATOM 679 CA CYS A 48 12.051 -3.125 2.363 1.00 0.00 C ATOM 680 C CYS A 48 13.346 -3.909 2.550 1.00 0.00 C ATOM 681 O CYS A 48 14.132 -3.544 3.451 1.00 0.00 O ATOM 682 CB CYS A 48 12.056 -1.881 3.240 1.00 0.00 C ATOM 683 SG CYS A 48 10.898 -0.582 2.706 1.00 0.00 S ATOM 684 OXT CYS A 48 13.563 -4.881 1.798 1.00 0.00 O ATOM 0 H CYS A 48 10.094 -3.799 2.082 1.00 0.00 H new ATOM 0 HA CYS A 48 11.987 -2.834 1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.812 -2.171 4.262 1.00 0.00 H new ATOM 0 HB3 CYS A 48 13.064 -1.467 3.258 1.00 0.00 H new