USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 254 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 7 ASN : amide:sc= -1.24 K(o=-1.2,f=-3.6!) USER MOD Single : A 8 GLN : amide:sc= -0.0227 X(o=-0.023,f=-0.065) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.921 F(o=-3.3!,f=-0.92) USER MOD Single : A 13 ASN :FLIP amide:sc= -3.07! C(o=-4.4!,f=-3.1!) USER MOD Single : A 14 HIS : no HD1:sc= -0.29 X(o=-0.29,f=-0.045) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -62:sc= 1.16 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.113 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 46:sc= 0.52 USER MOD Single : A 40 ASN : amide:sc= -0.678 X(o=-0.68,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 5.418 3.445 -1.383 1.00 0.00 N ATOM 29 CA GLY A 3 5.828 4.823 -1.596 1.00 0.00 C ATOM 30 C GLY A 3 4.616 5.755 -1.640 1.00 0.00 C ATOM 31 O GLY A 3 4.632 6.828 -1.038 1.00 0.00 O ATOM 0 HA2 GLY A 3 6.501 5.134 -0.797 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.385 4.900 -2.530 1.00 0.00 H new ATOM 35 N CYS A 4 3.595 5.313 -2.357 1.00 0.00 N ATOM 36 CA CYS A 4 2.376 6.094 -2.488 1.00 0.00 C ATOM 37 C CYS A 4 1.662 6.099 -1.135 1.00 0.00 C ATOM 38 O CYS A 4 1.934 5.256 -0.282 1.00 0.00 O ATOM 39 CB CYS A 4 1.478 5.561 -3.606 1.00 0.00 C ATOM 40 SG CYS A 4 1.479 6.565 -5.136 1.00 0.00 S ATOM 0 H CYS A 4 3.586 4.423 -2.855 1.00 0.00 H new ATOM 0 HA CYS A 4 2.625 7.117 -2.771 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.793 4.547 -3.853 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.456 5.495 -3.232 1.00 0.00 H new ATOM 45 N PRO A 5 0.737 7.082 -0.977 1.00 0.00 N ATOM 46 CA PRO A 5 0.475 8.041 -2.038 1.00 0.00 C ATOM 47 C PRO A 5 1.602 9.069 -2.138 1.00 0.00 C ATOM 48 O PRO A 5 2.346 9.276 -1.181 1.00 0.00 O ATOM 49 CB PRO A 5 -0.867 8.662 -1.683 1.00 0.00 C ATOM 50 CG PRO A 5 -1.084 8.372 -0.207 1.00 0.00 C ATOM 51 CD PRO A 5 -0.082 7.309 0.212 1.00 0.00 C ATOM 0 HA PRO A 5 0.437 7.578 -3.024 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.863 9.735 -1.874 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.667 8.234 -2.287 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.949 9.278 0.384 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.103 8.026 -0.032 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.525 7.646 1.052 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.584 6.394 0.528 1.00 0.00 H new ATOM 59 N GLY A 6 1.694 9.687 -3.307 1.00 0.00 N ATOM 60 CA GLY A 6 2.719 10.690 -3.544 1.00 0.00 C ATOM 61 C GLY A 6 4.090 10.038 -3.733 1.00 0.00 C ATOM 62 O GLY A 6 5.046 10.382 -3.040 1.00 0.00 O ATOM 0 H GLY A 6 1.076 9.513 -4.100 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.465 11.273 -4.429 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.755 11.384 -2.704 1.00 0.00 H new ATOM 66 N ASN A 7 4.142 9.107 -4.676 1.00 0.00 N ATOM 67 CA ASN A 7 5.381 8.405 -4.965 1.00 0.00 C ATOM 68 C ASN A 7 5.100 7.278 -5.962 1.00 0.00 C ATOM 69 O ASN A 7 5.053 6.108 -5.584 1.00 0.00 O ATOM 70 CB ASN A 7 5.968 7.780 -3.698 1.00 0.00 C ATOM 71 CG ASN A 7 7.199 8.557 -3.224 1.00 0.00 C ATOM 72 OD1 ASN A 7 7.493 9.647 -3.686 1.00 0.00 O ATOM 73 ND2 ASN A 7 7.898 7.938 -2.278 1.00 0.00 N ATOM 0 H ASN A 7 3.347 8.823 -5.249 1.00 0.00 H new ATOM 0 HA ASN A 7 6.091 9.124 -5.374 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.214 7.769 -2.910 1.00 0.00 H new ATOM 0 HB3 ASN A 7 6.241 6.743 -3.892 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.736 8.375 -1.895 1.00 0.00 H new ATOM 0 HD22 ASN A 7 7.596 7.026 -1.935 1.00 0.00 H new ATOM 80 N GLN A 8 4.924 7.668 -7.215 1.00 0.00 N ATOM 81 CA GLN A 8 4.651 6.706 -8.268 1.00 0.00 C ATOM 82 C GLN A 8 5.958 6.235 -8.909 1.00 0.00 C ATOM 83 O GLN A 8 5.987 5.207 -9.585 1.00 0.00 O ATOM 84 CB GLN A 8 3.708 7.296 -9.319 1.00 0.00 C ATOM 85 CG GLN A 8 3.068 6.192 -10.164 1.00 0.00 C ATOM 86 CD GLN A 8 2.429 6.769 -11.428 1.00 0.00 C ATOM 87 OE1 GLN A 8 3.062 7.446 -12.221 1.00 0.00 O ATOM 88 NE2 GLN A 8 1.143 6.464 -11.571 1.00 0.00 N ATOM 0 H GLN A 8 4.965 8.639 -7.525 1.00 0.00 H new ATOM 0 HA GLN A 8 4.154 5.843 -7.824 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.930 7.880 -8.828 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.259 7.979 -9.965 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.823 5.455 -10.438 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.313 5.671 -9.576 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.673 5.892 -10.869 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.626 6.802 -12.383 1.00 0.00 H new ATOM 97 N LEU A 9 7.009 7.008 -8.673 1.00 0.00 N ATOM 98 CA LEU A 9 8.315 6.682 -9.219 1.00 0.00 C ATOM 99 C LEU A 9 8.993 5.645 -8.321 1.00 0.00 C ATOM 100 O LEU A 9 9.877 4.916 -8.767 1.00 0.00 O ATOM 101 CB LEU A 9 9.141 7.953 -9.423 1.00 0.00 C ATOM 102 CG LEU A 9 9.820 8.521 -8.175 1.00 0.00 C ATOM 103 CD1 LEU A 9 11.253 8.960 -8.481 1.00 0.00 C ATOM 104 CD2 LEU A 9 8.990 9.655 -7.568 1.00 0.00 C ATOM 0 H LEU A 9 6.982 7.859 -8.111 1.00 0.00 H new ATOM 0 HA LEU A 9 8.215 6.232 -10.207 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.909 7.747 -10.168 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.491 8.722 -9.840 1.00 0.00 H new ATOM 0 HG LEU A 9 9.879 7.729 -7.428 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.712 9.360 -7.577 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.829 8.104 -8.832 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.241 9.730 -9.252 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.494 10.041 -6.682 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.877 10.455 -8.299 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.006 9.277 -7.289 1.00 0.00 H new ATOM 116 N LYS A 10 8.553 5.613 -7.072 1.00 0.00 N ATOM 117 CA LYS A 10 9.106 4.677 -6.108 1.00 0.00 C ATOM 118 C LYS A 10 8.582 3.271 -6.408 1.00 0.00 C ATOM 119 O LYS A 10 9.232 2.279 -6.081 1.00 0.00 O ATOM 120 CB LYS A 10 8.820 5.147 -4.680 1.00 0.00 C ATOM 121 CG LYS A 10 10.097 5.146 -3.836 1.00 0.00 C ATOM 122 CD LYS A 10 9.814 4.660 -2.414 1.00 0.00 C ATOM 123 CE LYS A 10 11.115 4.409 -1.650 1.00 0.00 C ATOM 124 NZ LYS A 10 11.701 5.689 -1.192 1.00 0.00 N ATOM 0 H LYS A 10 7.820 6.220 -6.705 1.00 0.00 H new ATOM 0 HA LYS A 10 10.192 4.638 -6.196 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.395 6.151 -4.702 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.076 4.496 -4.221 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.844 4.504 -4.302 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.517 6.151 -3.804 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.215 5.401 -1.885 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.227 3.743 -2.450 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.922 3.763 -0.793 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.825 3.885 -2.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.584 5.501 -0.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.903 6.292 -2.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.028 6.174 -0.564 1.00 0.00 H new ATOM 137 N CYS A 11 7.412 3.231 -7.028 1.00 0.00 N ATOM 138 CA CYS A 11 6.793 1.964 -7.377 1.00 0.00 C ATOM 139 C CYS A 11 7.488 1.417 -8.627 1.00 0.00 C ATOM 140 O CYS A 11 7.615 0.204 -8.790 1.00 0.00 O ATOM 141 CB CYS A 11 5.284 2.107 -7.582 1.00 0.00 C ATOM 142 SG CYS A 11 4.394 2.900 -6.192 1.00 0.00 S ATOM 0 H CYS A 11 6.876 4.056 -7.298 1.00 0.00 H new ATOM 0 HA CYS A 11 6.916 1.259 -6.555 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.108 2.688 -8.487 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.859 1.118 -7.751 1.00 0.00 H new ATOM 147 N ASN A 12 7.920 2.339 -9.475 1.00 0.00 N ATOM 148 CA ASN A 12 8.599 1.963 -10.704 1.00 0.00 C ATOM 149 C ASN A 12 10.051 1.601 -10.389 1.00 0.00 C ATOM 150 O ASN A 12 10.640 0.750 -11.055 1.00 0.00 O ATOM 151 CB ASN A 12 8.607 3.122 -11.704 1.00 0.00 C ATOM 152 CG ASN A 12 9.722 2.948 -12.735 1.00 0.00 C ATOM 153 OD1 ASN A 12 9.836 1.709 -13.206 1.00 0.00 O flip ATOM 154 ND2 ASN A 12 10.433 3.877 -13.082 1.00 0.00 N flip ATOM 0 H ASN A 12 7.813 3.344 -9.336 1.00 0.00 H new ATOM 0 HA ASN A 12 8.068 1.115 -11.137 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.643 3.176 -12.211 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.742 4.064 -11.173 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.292 4.804 -12.681 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.168 3.726 -13.773 1.00 0.00 H new ATOM 161 N ASN A 13 10.586 2.264 -9.375 1.00 0.00 N ATOM 162 CA ASN A 13 11.959 2.021 -8.963 1.00 0.00 C ATOM 163 C ASN A 13 12.024 0.722 -8.158 1.00 0.00 C ATOM 164 O ASN A 13 13.040 0.029 -8.171 1.00 0.00 O ATOM 165 CB ASN A 13 12.476 3.155 -8.075 1.00 0.00 C ATOM 166 CG ASN A 13 12.476 4.485 -8.828 1.00 0.00 C ATOM 167 OD1 ASN A 13 12.275 5.547 -8.053 1.00 0.00 O flip ATOM 168 ND2 ASN A 13 12.648 4.546 -10.035 1.00 0.00 N flip ATOM 0 H ASN A 13 10.094 2.969 -8.826 1.00 0.00 H new ATOM 0 HA ASN A 13 12.574 1.957 -9.861 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.853 3.237 -7.185 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.486 2.925 -7.737 1.00 0.00 H new ATOM 0 HD21 ASN A 13 12.797 3.692 -10.573 1.00 0.00 H new ATOM 0 HD22 ASN A 13 12.643 5.451 -10.506 1.00 0.00 H new ATOM 175 N HIS A 14 10.926 0.431 -7.476 1.00 0.00 N ATOM 176 CA HIS A 14 10.845 -0.773 -6.666 1.00 0.00 C ATOM 177 C HIS A 14 10.513 -1.970 -7.559 1.00 0.00 C ATOM 178 O HIS A 14 10.951 -3.088 -7.292 1.00 0.00 O ATOM 179 CB HIS A 14 9.847 -0.591 -5.520 1.00 0.00 C ATOM 180 CG HIS A 14 9.217 -1.879 -5.045 1.00 0.00 C ATOM 181 ND1 HIS A 14 9.801 -2.690 -4.087 1.00 0.00 N ATOM 182 CD2 HIS A 14 8.050 -2.486 -5.404 1.00 0.00 C ATOM 183 CE1 HIS A 14 9.012 -3.735 -3.887 1.00 0.00 C ATOM 184 NE2 HIS A 14 7.928 -3.608 -4.704 1.00 0.00 N ATOM 0 H HIS A 14 10.085 1.008 -7.468 1.00 0.00 H new ATOM 0 HA HIS A 14 11.811 -0.969 -6.200 1.00 0.00 H new ATOM 0 HB2 HIS A 14 10.355 -0.116 -4.681 1.00 0.00 H new ATOM 0 HB3 HIS A 14 9.059 0.090 -5.842 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.345 -2.117 -6.134 1.00 0.00 H new ATOM 0 HE1 HIS A 14 9.195 -4.546 -3.197 1.00 0.00 H new ATOM 0 HE2 HIS A 14 7.151 -4.266 -4.767 1.00 0.00 H new ATOM 192 N CYS A 15 9.740 -1.695 -8.600 1.00 0.00 N ATOM 193 CA CYS A 15 9.343 -2.736 -9.533 1.00 0.00 C ATOM 194 C CYS A 15 10.535 -3.047 -10.441 1.00 0.00 C ATOM 195 O CYS A 15 10.720 -4.189 -10.858 1.00 0.00 O ATOM 196 CB CYS A 15 8.104 -2.333 -10.335 1.00 0.00 C ATOM 197 SG CYS A 15 6.551 -2.274 -9.370 1.00 0.00 S ATOM 0 H CYS A 15 9.378 -0.766 -8.818 1.00 0.00 H new ATOM 0 HA CYS A 15 9.063 -3.634 -8.983 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.278 -1.352 -10.777 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.977 -3.036 -11.158 1.00 0.00 H new ATOM 202 N LYS A 16 11.312 -2.010 -10.718 1.00 0.00 N ATOM 203 CA LYS A 16 12.482 -2.159 -11.569 1.00 0.00 C ATOM 204 C LYS A 16 13.638 -2.726 -10.744 1.00 0.00 C ATOM 205 O LYS A 16 14.517 -3.398 -11.281 1.00 0.00 O ATOM 206 CB LYS A 16 12.811 -0.835 -12.262 1.00 0.00 C ATOM 207 CG LYS A 16 13.509 0.128 -11.300 1.00 0.00 C ATOM 208 CD LYS A 16 14.976 -0.258 -11.106 1.00 0.00 C ATOM 209 CE LYS A 16 15.905 0.873 -11.552 1.00 0.00 C ATOM 210 NZ LYS A 16 16.921 1.151 -10.512 1.00 0.00 N ATOM 0 H LYS A 16 11.155 -1.064 -10.369 1.00 0.00 H new ATOM 0 HA LYS A 16 12.283 -2.871 -12.370 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.451 -1.021 -13.124 1.00 0.00 H new ATOM 0 HB3 LYS A 16 11.895 -0.379 -12.637 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.445 1.145 -11.688 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.997 0.121 -10.338 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.159 -0.491 -10.057 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.197 -1.161 -11.676 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.397 0.600 -12.486 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.323 1.773 -11.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.543 1.921 -10.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.447 1.432 -9.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.488 0.296 -10.343 1.00 0.00 H new ATOM 223 N SER A 17 13.600 -2.434 -9.452 1.00 0.00 N ATOM 224 CA SER A 17 14.635 -2.907 -8.548 1.00 0.00 C ATOM 225 C SER A 17 14.411 -4.385 -8.223 1.00 0.00 C ATOM 226 O SER A 17 15.368 -5.140 -8.057 1.00 0.00 O ATOM 227 CB SER A 17 14.662 -2.080 -7.262 1.00 0.00 C ATOM 228 OG SER A 17 15.604 -2.586 -6.320 1.00 0.00 O ATOM 0 H SER A 17 12.869 -1.876 -9.010 1.00 0.00 H new ATOM 0 HA SER A 17 15.599 -2.792 -9.043 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.909 -1.046 -7.502 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.668 -2.075 -6.814 1.00 0.00 H new ATOM 0 HG SER A 17 15.592 -2.029 -5.514 1.00 0.00 H new ATOM 234 N ILE A 18 13.141 -4.754 -8.143 1.00 0.00 N ATOM 235 CA ILE A 18 12.779 -6.130 -7.842 1.00 0.00 C ATOM 236 C ILE A 18 12.988 -6.992 -9.088 1.00 0.00 C ATOM 237 O ILE A 18 13.712 -7.986 -9.045 1.00 0.00 O ATOM 238 CB ILE A 18 11.359 -6.198 -7.278 1.00 0.00 C ATOM 239 CG1 ILE A 18 10.326 -5.831 -8.344 1.00 0.00 C ATOM 240 CG2 ILE A 18 11.224 -5.329 -6.026 1.00 0.00 C ATOM 241 CD1 ILE A 18 8.926 -5.719 -7.738 1.00 0.00 C ATOM 0 H ILE A 18 12.350 -4.125 -8.281 1.00 0.00 H new ATOM 0 HA ILE A 18 13.426 -6.533 -7.063 1.00 0.00 H new ATOM 0 HB ILE A 18 11.160 -7.227 -6.979 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.601 -4.885 -8.811 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.326 -6.586 -9.130 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.205 -5.395 -5.645 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.920 -5.679 -5.263 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.451 -4.293 -6.276 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.212 -5.457 -8.518 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.644 -6.674 -7.294 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.923 -4.946 -6.969 1.00 0.00 H new ATOM 253 N SER A 19 12.341 -6.582 -10.168 1.00 0.00 N ATOM 254 CA SER A 19 12.446 -7.305 -11.425 1.00 0.00 C ATOM 255 C SER A 19 11.149 -7.160 -12.222 1.00 0.00 C ATOM 256 O SER A 19 10.435 -8.138 -12.437 1.00 0.00 O ATOM 257 CB SER A 19 12.759 -8.782 -11.184 1.00 0.00 C ATOM 258 OG SER A 19 12.325 -9.603 -12.266 1.00 0.00 O ATOM 0 H SER A 19 11.741 -5.758 -10.200 1.00 0.00 H new ATOM 0 HA SER A 19 13.267 -6.876 -12.000 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.833 -8.907 -11.042 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.276 -9.110 -10.264 1.00 0.00 H new ATOM 0 HG SER A 19 11.352 -9.533 -12.360 1.00 0.00 H new ATOM 264 N CYS A 20 10.883 -5.931 -12.641 1.00 0.00 N ATOM 265 CA CYS A 20 9.684 -5.646 -13.410 1.00 0.00 C ATOM 266 C CYS A 20 9.946 -4.402 -14.263 1.00 0.00 C ATOM 267 O CYS A 20 11.056 -3.875 -14.274 1.00 0.00 O ATOM 268 CB CYS A 20 8.460 -5.472 -12.509 1.00 0.00 C ATOM 269 SG CYS A 20 7.371 -6.938 -12.402 1.00 0.00 S ATOM 0 H CYS A 20 11.478 -5.122 -12.462 1.00 0.00 H new ATOM 0 HA CYS A 20 9.457 -6.491 -14.060 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.799 -5.215 -11.505 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.875 -4.628 -12.874 1.00 0.00 H new ATOM 274 N ARG A 21 8.903 -3.971 -14.957 1.00 0.00 N ATOM 275 CA ARG A 21 9.005 -2.799 -15.810 1.00 0.00 C ATOM 276 C ARG A 21 8.688 -1.531 -15.013 1.00 0.00 C ATOM 277 O ARG A 21 9.543 -0.661 -14.859 1.00 0.00 O ATOM 278 CB ARG A 21 8.047 -2.899 -16.999 1.00 0.00 C ATOM 279 CG ARG A 21 8.763 -3.449 -18.235 1.00 0.00 C ATOM 280 CD ARG A 21 9.490 -2.334 -18.990 1.00 0.00 C ATOM 281 NE ARG A 21 9.826 -2.786 -20.359 1.00 0.00 N ATOM 282 CZ ARG A 21 10.843 -2.286 -21.093 1.00 0.00 C ATOM 283 NH1 ARG A 21 11.634 -1.313 -20.593 1.00 0.00 N ATOM 284 NH2 ARG A 21 11.053 -2.763 -22.306 1.00 0.00 N ATOM 0 H ARG A 21 7.983 -4.412 -14.946 1.00 0.00 H new ATOM 0 HA ARG A 21 10.028 -2.750 -16.184 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.209 -3.546 -16.742 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.634 -1.915 -17.221 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.478 -4.215 -17.935 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.040 -3.928 -18.895 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.861 -1.445 -19.036 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.399 -2.055 -18.457 1.00 0.00 H new ATOM 0 HE ARG A 21 9.253 -3.521 -20.774 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.465 -0.951 -19.655 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.400 -0.940 -21.154 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.451 -3.499 -22.676 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.817 -2.396 -22.873 1.00 0.00 H new ATOM 297 N ALA A 22 7.457 -1.469 -14.528 1.00 0.00 N ATOM 298 CA ALA A 22 7.017 -0.322 -13.752 1.00 0.00 C ATOM 299 C ALA A 22 5.615 -0.593 -13.201 1.00 0.00 C ATOM 300 O ALA A 22 4.812 -1.268 -13.844 1.00 0.00 O ATOM 301 CB ALA A 22 7.069 0.935 -14.621 1.00 0.00 C ATOM 0 H ALA A 22 6.751 -2.194 -14.657 1.00 0.00 H new ATOM 0 HA ALA A 22 7.680 -0.157 -12.903 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.739 1.795 -14.038 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.091 1.099 -14.962 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.414 0.809 -15.483 1.00 0.00 H new ATOM 307 N GLY A 23 5.363 -0.052 -12.019 1.00 0.00 N ATOM 308 CA GLY A 23 4.072 -0.227 -11.374 1.00 0.00 C ATOM 309 C GLY A 23 3.359 1.116 -11.205 1.00 0.00 C ATOM 310 O GLY A 23 3.891 2.159 -11.580 1.00 0.00 O ATOM 0 H GLY A 23 6.031 0.508 -11.490 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.453 -0.900 -11.967 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.209 -0.696 -10.400 1.00 0.00 H new ATOM 314 N TYR A 24 2.163 1.046 -10.638 1.00 0.00 N ATOM 315 CA TYR A 24 1.371 2.244 -10.413 1.00 0.00 C ATOM 316 C TYR A 24 0.573 2.137 -9.112 1.00 0.00 C ATOM 317 O TYR A 24 0.382 1.042 -8.585 1.00 0.00 O ATOM 318 CB TYR A 24 0.396 2.332 -11.589 1.00 0.00 C ATOM 319 CG TYR A 24 -0.606 1.178 -11.654 1.00 0.00 C ATOM 320 CD1 TYR A 24 -1.590 1.063 -10.694 1.00 0.00 C ATOM 321 CD2 TYR A 24 -0.525 0.251 -12.674 1.00 0.00 C ATOM 322 CE1 TYR A 24 -2.533 -0.023 -10.757 1.00 0.00 C ATOM 323 CE2 TYR A 24 -1.468 -0.836 -12.736 1.00 0.00 C ATOM 324 CZ TYR A 24 -2.425 -0.919 -11.774 1.00 0.00 C ATOM 325 OH TYR A 24 -3.316 -1.946 -11.832 1.00 0.00 O ATOM 0 H TYR A 24 1.724 0.179 -10.328 1.00 0.00 H new ATOM 0 HA TYR A 24 2.014 3.121 -10.337 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.152 3.272 -11.524 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.965 2.358 -12.518 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.653 1.787 -9.895 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.245 0.341 -13.425 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.309 -0.124 -10.013 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.416 -1.568 -13.528 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.119 -2.506 -12.611 1.00 0.00 H new ATOM 335 N CYS A 25 0.129 3.289 -8.631 1.00 0.00 N ATOM 336 CA CYS A 25 -0.644 3.338 -7.401 1.00 0.00 C ATOM 337 C CYS A 25 -2.111 3.071 -7.745 1.00 0.00 C ATOM 338 O CYS A 25 -2.739 3.854 -8.455 1.00 0.00 O ATOM 339 CB CYS A 25 -0.463 4.672 -6.673 1.00 0.00 C ATOM 340 SG CYS A 25 1.275 5.209 -6.476 1.00 0.00 S ATOM 0 H CYS A 25 0.290 4.195 -9.070 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.287 2.571 -6.713 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.007 5.444 -7.217 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.919 4.596 -5.686 1.00 0.00 H new ATOM 345 N ASP A 26 -2.614 1.961 -7.224 1.00 0.00 N ATOM 346 CA ASP A 26 -3.994 1.579 -7.467 1.00 0.00 C ATOM 347 C ASP A 26 -4.872 2.833 -7.469 1.00 0.00 C ATOM 348 O ASP A 26 -5.229 3.347 -6.410 1.00 0.00 O ATOM 349 CB ASP A 26 -4.508 0.644 -6.371 1.00 0.00 C ATOM 350 CG ASP A 26 -5.093 -0.679 -6.871 1.00 0.00 C ATOM 351 OD1 ASP A 26 -4.761 -1.148 -7.970 1.00 0.00 O ATOM 352 OD2 ASP A 26 -5.934 -1.240 -6.071 1.00 0.00 O ATOM 0 H ASP A 26 -2.090 1.314 -6.635 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.038 1.066 -8.428 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.688 0.426 -5.687 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.272 1.168 -5.796 1.00 0.00 H new ATOM 358 N ALA A 27 -5.195 3.289 -8.670 1.00 0.00 N ATOM 359 CA ALA A 27 -6.024 4.472 -8.824 1.00 0.00 C ATOM 360 C ALA A 27 -7.452 4.151 -8.377 1.00 0.00 C ATOM 361 O ALA A 27 -8.303 5.036 -8.321 1.00 0.00 O ATOM 362 CB ALA A 27 -5.962 4.955 -10.274 1.00 0.00 C ATOM 0 H ALA A 27 -4.897 2.860 -9.546 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.656 5.282 -8.195 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.584 5.843 -10.389 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.931 5.198 -10.533 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.326 4.169 -10.935 1.00 0.00 H new ATOM 368 N ALA A 28 -7.670 2.880 -8.071 1.00 0.00 N ATOM 369 CA ALA A 28 -8.980 2.431 -7.631 1.00 0.00 C ATOM 370 C ALA A 28 -8.971 2.257 -6.111 1.00 0.00 C ATOM 371 O ALA A 28 -9.977 1.866 -5.522 1.00 0.00 O ATOM 372 CB ALA A 28 -9.349 1.138 -8.363 1.00 0.00 C ATOM 0 H ALA A 28 -6.962 2.148 -8.119 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.741 3.173 -7.874 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.332 0.801 -8.033 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.370 1.321 -9.437 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.608 0.370 -8.140 1.00 0.00 H new ATOM 378 N THR A 29 -7.824 2.559 -5.520 1.00 0.00 N ATOM 379 CA THR A 29 -7.672 2.441 -4.079 1.00 0.00 C ATOM 380 C THR A 29 -7.175 3.762 -3.487 1.00 0.00 C ATOM 381 O THR A 29 -6.496 3.770 -2.462 1.00 0.00 O ATOM 382 CB THR A 29 -6.740 1.261 -3.797 1.00 0.00 C ATOM 383 OG1 THR A 29 -7.227 0.720 -2.572 1.00 0.00 O ATOM 384 CG2 THR A 29 -5.314 1.707 -3.467 1.00 0.00 C ATOM 0 H THR A 29 -6.992 2.885 -6.012 1.00 0.00 H new ATOM 0 HA THR A 29 -8.628 2.242 -3.595 1.00 0.00 H new ATOM 0 HB THR A 29 -6.722 0.598 -4.662 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.680 -0.052 -2.315 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.694 0.831 -3.275 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.903 2.265 -4.308 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.327 2.343 -2.582 1.00 0.00 H new ATOM 392 N LEU A 30 -7.536 4.847 -4.157 1.00 0.00 N ATOM 393 CA LEU A 30 -7.137 6.170 -3.709 1.00 0.00 C ATOM 394 C LEU A 30 -5.613 6.291 -3.783 1.00 0.00 C ATOM 395 O LEU A 30 -4.998 6.959 -2.954 1.00 0.00 O ATOM 396 CB LEU A 30 -7.709 6.462 -2.321 1.00 0.00 C ATOM 397 CG LEU A 30 -9.206 6.197 -2.143 1.00 0.00 C ATOM 398 CD1 LEU A 30 -9.607 6.285 -0.670 1.00 0.00 C ATOM 399 CD2 LEU A 30 -10.037 7.135 -3.022 1.00 0.00 C ATOM 0 H LEU A 30 -8.100 4.836 -5.007 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.551 6.935 -4.366 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.165 5.862 -1.592 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.514 7.508 -2.082 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.415 5.179 -2.472 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.675 6.093 -0.572 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -9.051 5.544 -0.097 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.381 7.282 -0.290 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -11.097 6.926 -2.877 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.830 8.169 -2.747 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.777 6.979 -4.069 1.00 0.00 H new ATOM 411 N TRP A 31 -5.047 5.634 -4.786 1.00 0.00 N ATOM 412 CA TRP A 31 -3.608 5.659 -4.980 1.00 0.00 C ATOM 413 C TRP A 31 -2.944 5.436 -3.619 1.00 0.00 C ATOM 414 O TRP A 31 -2.628 6.394 -2.915 1.00 0.00 O ATOM 415 CB TRP A 31 -3.168 6.959 -5.655 1.00 0.00 C ATOM 416 CG TRP A 31 -3.668 7.114 -7.092 1.00 0.00 C ATOM 417 CD1 TRP A 31 -2.961 7.008 -8.226 1.00 0.00 C ATOM 418 CD2 TRP A 31 -5.017 7.409 -7.507 1.00 0.00 C ATOM 419 NE1 TRP A 31 -3.756 7.212 -9.336 1.00 0.00 N ATOM 420 CE2 TRP A 31 -5.046 7.464 -8.886 1.00 0.00 C ATOM 421 CE3 TRP A 31 -6.178 7.622 -6.741 1.00 0.00 C ATOM 422 CZ2 TRP A 31 -6.208 7.731 -9.618 1.00 0.00 C ATOM 423 CZ3 TRP A 31 -7.331 7.888 -7.489 1.00 0.00 C ATOM 424 CH2 TRP A 31 -7.376 7.947 -8.878 1.00 0.00 C ATOM 0 H TRP A 31 -5.560 5.081 -5.473 1.00 0.00 H new ATOM 0 HA TRP A 31 -3.295 4.862 -5.655 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -3.525 7.802 -5.064 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -2.079 7.007 -5.653 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -1.904 6.791 -8.266 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -3.452 7.183 -10.309 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -6.179 7.583 -5.662 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.204 7.768 -10.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -8.251 8.060 -6.949 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -8.307 8.158 -9.383 1.00 0.00 H new ATOM 435 N LEU A 32 -2.752 4.167 -3.290 1.00 0.00 N ATOM 436 CA LEU A 32 -2.130 3.808 -2.027 1.00 0.00 C ATOM 437 C LEU A 32 -1.163 2.644 -2.252 1.00 0.00 C ATOM 438 O LEU A 32 0.007 2.725 -1.881 1.00 0.00 O ATOM 439 CB LEU A 32 -3.197 3.523 -0.968 1.00 0.00 C ATOM 440 CG LEU A 32 -3.912 4.746 -0.390 1.00 0.00 C ATOM 441 CD1 LEU A 32 -4.904 4.338 0.701 1.00 0.00 C ATOM 442 CD2 LEU A 32 -2.906 5.784 0.110 1.00 0.00 C ATOM 0 H LEU A 32 -3.016 3.375 -3.876 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.543 4.641 -1.641 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.946 2.862 -1.404 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.730 2.979 -0.147 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.487 5.213 -1.189 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.398 5.226 1.094 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.650 3.664 0.281 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.371 3.832 1.506 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.441 6.643 0.516 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.284 5.342 0.889 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.275 6.107 -0.718 1.00 0.00 H new ATOM 454 N ARG A 33 -1.686 1.590 -2.858 1.00 0.00 N ATOM 455 CA ARG A 33 -0.883 0.412 -3.139 1.00 0.00 C ATOM 456 C ARG A 33 0.120 0.705 -4.256 1.00 0.00 C ATOM 457 O ARG A 33 0.171 1.822 -4.771 1.00 0.00 O ATOM 458 CB ARG A 33 -1.763 -0.770 -3.550 1.00 0.00 C ATOM 459 CG ARG A 33 -1.273 -2.070 -2.907 1.00 0.00 C ATOM 460 CD ARG A 33 -2.112 -2.423 -1.677 1.00 0.00 C ATOM 461 NE ARG A 33 -2.393 -3.876 -1.658 1.00 0.00 N ATOM 462 CZ ARG A 33 -3.448 -4.451 -2.274 1.00 0.00 C ATOM 463 NH1 ARG A 33 -4.333 -3.699 -2.964 1.00 0.00 N ATOM 464 NH2 ARG A 33 -3.603 -5.759 -2.191 1.00 0.00 N ATOM 0 H ARG A 33 -2.657 1.526 -3.163 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.348 0.152 -2.226 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.795 -0.580 -3.254 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.757 -0.872 -4.635 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.326 -2.881 -3.633 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.226 -1.966 -2.620 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.582 -2.135 -0.769 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.047 -1.863 -1.691 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.749 -4.481 -1.148 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.207 -2.689 -3.023 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.127 -4.142 -3.426 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.931 -6.320 -1.667 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.395 -6.209 -2.651 1.00 0.00 H new ATOM 477 N CYS A 34 0.891 -0.316 -4.598 1.00 0.00 N ATOM 478 CA CYS A 34 1.890 -0.181 -5.646 1.00 0.00 C ATOM 479 C CYS A 34 1.950 -1.497 -6.425 1.00 0.00 C ATOM 480 O CYS A 34 2.729 -2.386 -6.087 1.00 0.00 O ATOM 481 CB CYS A 34 3.256 0.210 -5.078 1.00 0.00 C ATOM 482 SG CYS A 34 3.553 2.011 -4.963 1.00 0.00 S ATOM 0 H CYS A 34 0.845 -1.240 -4.169 1.00 0.00 H new ATOM 0 HA CYS A 34 1.606 0.626 -6.321 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.358 -0.225 -4.084 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.033 -0.233 -5.701 1.00 0.00 H new ATOM 487 N THR A 35 1.116 -1.578 -7.451 1.00 0.00 N ATOM 488 CA THR A 35 1.065 -2.770 -8.280 1.00 0.00 C ATOM 489 C THR A 35 2.149 -2.717 -9.359 1.00 0.00 C ATOM 490 O THR A 35 2.293 -1.711 -10.051 1.00 0.00 O ATOM 491 CB THR A 35 -0.351 -2.891 -8.848 1.00 0.00 C ATOM 492 OG1 THR A 35 -0.683 -4.264 -8.665 1.00 0.00 O ATOM 493 CG2 THR A 35 -0.391 -2.696 -10.365 1.00 0.00 C ATOM 0 H THR A 35 0.470 -0.838 -7.727 1.00 0.00 H new ATOM 0 HA THR A 35 1.275 -3.666 -7.696 1.00 0.00 H new ATOM 0 HB THR A 35 -0.998 -2.155 -8.370 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.587 -4.430 -9.005 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.418 -2.792 -10.717 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.013 -1.705 -10.615 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.229 -3.453 -10.846 1.00 0.00 H new ATOM 501 N CYS A 36 2.886 -3.814 -9.467 1.00 0.00 N ATOM 502 CA CYS A 36 3.953 -3.904 -10.448 1.00 0.00 C ATOM 503 C CYS A 36 3.352 -4.398 -11.766 1.00 0.00 C ATOM 504 O CYS A 36 2.830 -5.510 -11.836 1.00 0.00 O ATOM 505 CB CYS A 36 5.091 -4.806 -9.966 1.00 0.00 C ATOM 506 SG CYS A 36 6.193 -4.049 -8.717 1.00 0.00 S ATOM 0 H CYS A 36 2.764 -4.647 -8.891 1.00 0.00 H new ATOM 0 HA CYS A 36 4.397 -2.920 -10.598 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.662 -5.716 -9.547 1.00 0.00 H new ATOM 0 HB3 CYS A 36 5.690 -5.103 -10.827 1.00 0.00 H new ATOM 511 N THR A 37 3.446 -3.548 -12.778 1.00 0.00 N ATOM 512 CA THR A 37 2.918 -3.885 -14.090 1.00 0.00 C ATOM 513 C THR A 37 4.058 -4.041 -15.099 1.00 0.00 C ATOM 514 O THR A 37 5.051 -3.318 -15.036 1.00 0.00 O ATOM 515 CB THR A 37 1.904 -2.809 -14.481 1.00 0.00 C ATOM 516 OG1 THR A 37 2.486 -1.596 -14.013 1.00 0.00 O ATOM 517 CG2 THR A 37 0.596 -2.923 -13.694 1.00 0.00 C ATOM 0 H THR A 37 3.880 -2.627 -12.716 1.00 0.00 H new ATOM 0 HA THR A 37 2.405 -4.846 -14.076 1.00 0.00 H new ATOM 0 HB THR A 37 1.693 -2.880 -15.548 1.00 0.00 H new ATOM 0 HG1 THR A 37 3.431 -1.566 -14.270 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.089 -2.136 -14.010 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.142 -3.896 -13.882 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.802 -2.818 -12.629 1.00 0.00 H new ATOM 525 N ASP A 38 3.876 -4.991 -16.005 1.00 0.00 N ATOM 526 CA ASP A 38 4.877 -5.252 -17.026 1.00 0.00 C ATOM 527 C ASP A 38 6.186 -5.670 -16.355 1.00 0.00 C ATOM 528 O ASP A 38 6.576 -5.101 -15.337 1.00 0.00 O ATOM 529 CB ASP A 38 5.151 -4.000 -17.860 1.00 0.00 C ATOM 530 CG ASP A 38 4.110 -3.700 -18.940 1.00 0.00 C ATOM 531 OD1 ASP A 38 3.971 -4.449 -19.919 1.00 0.00 O ATOM 532 OD2 ASP A 38 3.412 -2.632 -18.745 1.00 0.00 O ATOM 0 H ASP A 38 3.051 -5.589 -16.053 1.00 0.00 H new ATOM 0 HA ASP A 38 4.499 -6.042 -17.675 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.214 -3.143 -17.190 1.00 0.00 H new ATOM 0 HB3 ASP A 38 6.126 -4.105 -18.336 1.00 0.00 H new ATOM 538 N CYS A 39 6.830 -6.662 -16.954 1.00 0.00 N ATOM 539 CA CYS A 39 8.088 -7.163 -16.426 1.00 0.00 C ATOM 540 C CYS A 39 8.866 -7.810 -17.574 1.00 0.00 C ATOM 541 O CYS A 39 8.286 -8.164 -18.599 1.00 0.00 O ATOM 542 CB CYS A 39 7.868 -8.135 -15.266 1.00 0.00 C ATOM 543 SG CYS A 39 6.738 -7.528 -13.960 1.00 0.00 S ATOM 0 H CYS A 39 6.504 -7.132 -17.799 1.00 0.00 H new ATOM 0 HA CYS A 39 8.668 -6.337 -16.015 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.472 -9.070 -15.664 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.833 -8.364 -14.814 1.00 0.00 H new ATOM 548 N ASN A 40 10.166 -7.947 -17.363 1.00 0.00 N ATOM 549 CA ASN A 40 11.029 -8.545 -18.367 1.00 0.00 C ATOM 550 C ASN A 40 11.537 -9.896 -17.857 1.00 0.00 C ATOM 551 O ASN A 40 12.697 -10.021 -17.469 1.00 0.00 O ATOM 552 CB ASN A 40 12.244 -7.659 -18.648 1.00 0.00 C ATOM 553 CG ASN A 40 13.292 -8.410 -19.473 1.00 0.00 C ATOM 554 OD1 ASN A 40 12.989 -9.076 -20.449 1.00 0.00 O ATOM 555 ND2 ASN A 40 14.536 -8.266 -19.027 1.00 0.00 N ATOM 0 H ASN A 40 10.643 -7.654 -16.511 1.00 0.00 H new ATOM 0 HA ASN A 40 10.449 -8.663 -19.283 1.00 0.00 H new ATOM 0 HB2 ASN A 40 11.929 -6.763 -19.183 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.684 -7.330 -17.707 1.00 0.00 H new ATOM 0 HD21 ASN A 40 15.307 -8.728 -19.509 1.00 0.00 H new ATOM 0 HD22 ASN A 40 14.719 -7.693 -18.203 1.00 0.00 H new