USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=6 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= -1.26 K(o=-1.3,f=-3.7!) USER MOD Single : A 8 GLN : amide:sc= 0.247 X(o=0.25,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -2.42 K(o=-2.4,f=-4.5!) USER MOD Single : A 13 ASN : amide:sc= -4.4! C(o=-4.4!,f=-3.1!) USER MOD Single : A 14 HIS : no HD1:sc= -0.258 X(o=-0.26,f=-0.085) 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 -64:sc= 1.16 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 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 61:sc= -0.344 USER MOD Single : A 40 ASN : amide:sc= -0.0166 K(o=-0.017,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 5.994 3.926 -1.099 1.00 0.00 N ATOM 29 CA GLY A 3 6.087 5.321 -1.498 1.00 0.00 C ATOM 30 C GLY A 3 4.704 5.975 -1.532 1.00 0.00 C ATOM 31 O GLY A 3 4.534 7.100 -1.066 1.00 0.00 O ATOM 0 HA2 GLY A 3 6.731 5.860 -0.803 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.551 5.391 -2.482 1.00 0.00 H new ATOM 35 N CYS A 4 3.751 5.241 -2.088 1.00 0.00 N ATOM 36 CA CYS A 4 2.389 5.735 -2.189 1.00 0.00 C ATOM 37 C CYS A 4 1.734 5.626 -0.810 1.00 0.00 C ATOM 38 O CYS A 4 2.075 4.742 -0.026 1.00 0.00 O ATOM 39 CB CYS A 4 1.593 4.986 -3.259 1.00 0.00 C ATOM 40 SG CYS A 4 2.298 5.078 -4.945 1.00 0.00 S ATOM 0 H CYS A 4 3.896 4.308 -2.473 1.00 0.00 H new ATOM 0 HA CYS A 4 2.401 6.779 -2.503 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.518 3.938 -2.969 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.579 5.384 -3.282 1.00 0.00 H new ATOM 45 N PRO A 5 0.781 6.561 -0.549 1.00 0.00 N ATOM 46 CA PRO A 5 0.438 7.573 -1.534 1.00 0.00 C ATOM 47 C PRO A 5 1.523 8.650 -1.614 1.00 0.00 C ATOM 48 O PRO A 5 2.255 8.872 -0.651 1.00 0.00 O ATOM 49 CB PRO A 5 -0.907 8.119 -1.085 1.00 0.00 C ATOM 50 CG PRO A 5 -1.049 7.727 0.377 1.00 0.00 C ATOM 51 CD PRO A 5 0.009 6.680 0.683 1.00 0.00 C ATOM 0 HA PRO A 5 0.373 7.171 -2.545 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.949 9.202 -1.205 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.717 7.701 -1.682 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.922 8.598 1.020 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.046 7.331 0.571 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.640 6.987 1.517 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.444 5.728 0.959 1.00 0.00 H new ATOM 59 N GLY A 6 1.591 9.291 -2.772 1.00 0.00 N ATOM 60 CA GLY A 6 2.573 10.339 -2.991 1.00 0.00 C ATOM 61 C GLY A 6 3.929 9.746 -3.381 1.00 0.00 C ATOM 62 O GLY A 6 4.919 9.933 -2.676 1.00 0.00 O ATOM 0 H GLY A 6 0.982 9.104 -3.568 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.226 11.010 -3.777 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.680 10.937 -2.086 1.00 0.00 H new ATOM 66 N ASN A 7 3.930 9.044 -4.505 1.00 0.00 N ATOM 67 CA ASN A 7 5.148 8.423 -4.998 1.00 0.00 C ATOM 68 C ASN A 7 4.784 7.296 -5.966 1.00 0.00 C ATOM 69 O ASN A 7 4.787 6.124 -5.591 1.00 0.00 O ATOM 70 CB ASN A 7 5.960 7.818 -3.852 1.00 0.00 C ATOM 71 CG ASN A 7 7.239 8.621 -3.603 1.00 0.00 C ATOM 72 OD1 ASN A 7 7.601 9.510 -4.355 1.00 0.00 O ATOM 73 ND2 ASN A 7 7.900 8.259 -2.507 1.00 0.00 N ATOM 0 H ASN A 7 3.107 8.892 -5.088 1.00 0.00 H new ATOM 0 HA ASN A 7 5.742 9.191 -5.494 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.356 7.798 -2.945 1.00 0.00 H new ATOM 0 HB3 ASN A 7 6.215 6.785 -4.088 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.766 8.735 -2.253 1.00 0.00 H new ATOM 0 HD22 ASN A 7 7.541 7.506 -1.920 1.00 0.00 H new ATOM 80 N GLN A 8 4.480 7.689 -7.195 1.00 0.00 N ATOM 81 CA GLN A 8 4.115 6.726 -8.220 1.00 0.00 C ATOM 82 C GLN A 8 5.360 6.262 -8.979 1.00 0.00 C ATOM 83 O GLN A 8 5.313 5.271 -9.707 1.00 0.00 O ATOM 84 CB GLN A 8 3.076 7.312 -9.177 1.00 0.00 C ATOM 85 CG GLN A 8 2.562 6.247 -10.149 1.00 0.00 C ATOM 86 CD GLN A 8 2.706 6.713 -11.599 1.00 0.00 C ATOM 87 OE1 GLN A 8 1.799 7.277 -12.190 1.00 0.00 O ATOM 88 NE2 GLN A 8 3.892 6.445 -12.138 1.00 0.00 N ATOM 0 H GLN A 8 4.479 8.661 -7.504 1.00 0.00 H new ATOM 0 HA GLN A 8 3.665 5.860 -7.734 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.242 7.722 -8.607 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.516 8.137 -9.736 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.116 5.320 -10.005 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.516 6.029 -9.935 1.00 0.00 H new ATOM 0 HE21 GLN A 8 4.607 5.970 -11.587 1.00 0.00 H new ATOM 0 HE22 GLN A 8 4.087 6.715 -13.102 1.00 0.00 H new ATOM 97 N LEU A 9 6.443 6.998 -8.782 1.00 0.00 N ATOM 98 CA LEU A 9 7.698 6.673 -9.439 1.00 0.00 C ATOM 99 C LEU A 9 8.494 5.708 -8.558 1.00 0.00 C ATOM 100 O LEU A 9 9.326 4.950 -9.057 1.00 0.00 O ATOM 101 CB LEU A 9 8.461 7.951 -9.797 1.00 0.00 C ATOM 102 CG LEU A 9 9.293 8.572 -8.674 1.00 0.00 C ATOM 103 CD1 LEU A 9 10.678 8.981 -9.180 1.00 0.00 C ATOM 104 CD2 LEU A 9 8.551 9.743 -8.026 1.00 0.00 C ATOM 0 H LEU A 9 6.478 7.818 -8.177 1.00 0.00 H new ATOM 0 HA LEU A 9 7.513 6.164 -10.385 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.123 7.732 -10.635 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.743 8.694 -10.144 1.00 0.00 H new ATOM 0 HG LEU A 9 9.442 7.818 -7.901 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.249 9.420 -8.362 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.201 8.103 -9.558 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.571 9.712 -9.981 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.164 10.167 -7.231 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.351 10.507 -8.777 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.608 9.390 -7.608 1.00 0.00 H new ATOM 116 N LYS A 10 8.213 5.767 -7.265 1.00 0.00 N ATOM 117 CA LYS A 10 8.893 4.908 -6.311 1.00 0.00 C ATOM 118 C LYS A 10 8.395 3.471 -6.481 1.00 0.00 C ATOM 119 O LYS A 10 9.083 2.523 -6.105 1.00 0.00 O ATOM 120 CB LYS A 10 8.730 5.450 -4.890 1.00 0.00 C ATOM 121 CG LYS A 10 10.089 5.792 -4.276 1.00 0.00 C ATOM 122 CD LYS A 10 10.088 5.536 -2.766 1.00 0.00 C ATOM 123 CE LYS A 10 11.494 5.694 -2.184 1.00 0.00 C ATOM 124 NZ LYS A 10 11.427 6.252 -0.814 1.00 0.00 N ATOM 0 H LYS A 10 7.523 6.397 -6.855 1.00 0.00 H new ATOM 0 HA LYS A 10 9.966 4.900 -6.503 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.100 6.339 -4.906 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.222 4.711 -4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.867 5.193 -4.750 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.328 6.837 -4.471 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.407 6.232 -2.276 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.717 4.531 -2.564 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.997 4.727 -2.165 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.087 6.350 -2.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.389 6.353 -0.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.966 7.184 -0.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.879 5.612 -0.205 1.00 0.00 H new ATOM 137 N CYS A 11 7.204 3.355 -7.049 1.00 0.00 N ATOM 138 CA CYS A 11 6.606 2.049 -7.273 1.00 0.00 C ATOM 139 C CYS A 11 7.274 1.418 -8.496 1.00 0.00 C ATOM 140 O CYS A 11 7.544 0.218 -8.510 1.00 0.00 O ATOM 141 CB CYS A 11 5.087 2.143 -7.437 1.00 0.00 C ATOM 142 SG CYS A 11 4.189 2.723 -5.952 1.00 0.00 S ATOM 0 H CYS A 11 6.637 4.143 -7.361 1.00 0.00 H new ATOM 0 HA CYS A 11 6.773 1.415 -6.402 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.866 2.817 -8.264 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.704 1.161 -7.715 1.00 0.00 H new ATOM 147 N ASN A 12 7.524 2.255 -9.492 1.00 0.00 N ATOM 148 CA ASN A 12 8.156 1.795 -10.716 1.00 0.00 C ATOM 149 C ASN A 12 9.633 1.503 -10.444 1.00 0.00 C ATOM 150 O ASN A 12 10.197 0.564 -11.005 1.00 0.00 O ATOM 151 CB ASN A 12 8.078 2.860 -11.811 1.00 0.00 C ATOM 152 CG ASN A 12 8.994 2.508 -12.986 1.00 0.00 C ATOM 153 OD1 ASN A 12 9.410 1.375 -13.164 1.00 0.00 O ATOM 154 ND2 ASN A 12 9.284 3.539 -13.774 1.00 0.00 N ATOM 0 H ASN A 12 7.300 3.250 -9.476 1.00 0.00 H new ATOM 0 HA ASN A 12 7.633 0.898 -11.048 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.050 2.951 -12.162 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.362 3.829 -11.401 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.889 3.407 -14.585 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.902 4.462 -13.568 1.00 0.00 H new ATOM 161 N ASN A 13 10.217 2.323 -9.583 1.00 0.00 N ATOM 162 CA ASN A 13 11.617 2.164 -9.229 1.00 0.00 C ATOM 163 C ASN A 13 11.791 0.880 -8.417 1.00 0.00 C ATOM 164 O ASN A 13 12.763 0.149 -8.605 1.00 0.00 O ATOM 165 CB ASN A 13 12.104 3.335 -8.373 1.00 0.00 C ATOM 166 CG ASN A 13 11.922 4.665 -9.107 1.00 0.00 C ATOM 167 OD1 ASN A 13 11.946 4.739 -10.325 1.00 0.00 O ATOM 168 ND2 ASN A 13 11.741 5.707 -8.301 1.00 0.00 N ATOM 0 H ASN A 13 9.746 3.100 -9.120 1.00 0.00 H new ATOM 0 HA ASN A 13 12.196 2.126 -10.152 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.553 3.356 -7.433 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.156 3.195 -8.123 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.611 6.639 -8.694 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.732 5.574 -7.290 1.00 0.00 H new ATOM 175 N HIS A 14 10.834 0.643 -7.533 1.00 0.00 N ATOM 176 CA HIS A 14 10.870 -0.542 -6.691 1.00 0.00 C ATOM 177 C HIS A 14 10.588 -1.782 -7.540 1.00 0.00 C ATOM 178 O HIS A 14 11.139 -2.852 -7.284 1.00 0.00 O ATOM 179 CB HIS A 14 9.907 -0.398 -5.511 1.00 0.00 C ATOM 180 CG HIS A 14 9.343 -1.709 -5.015 1.00 0.00 C ATOM 181 ND1 HIS A 14 9.998 -2.506 -4.093 1.00 0.00 N ATOM 182 CD2 HIS A 14 8.181 -2.352 -5.323 1.00 0.00 C ATOM 183 CE1 HIS A 14 9.255 -3.579 -3.864 1.00 0.00 C ATOM 184 NE2 HIS A 14 8.129 -3.482 -4.628 1.00 0.00 N ATOM 0 H HIS A 14 10.029 1.250 -7.381 1.00 0.00 H new ATOM 0 HA HIS A 14 11.865 -0.658 -6.261 1.00 0.00 H new ATOM 0 HB2 HIS A 14 10.426 0.096 -4.690 1.00 0.00 H new ATOM 0 HB3 HIS A 14 9.083 0.252 -5.805 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.430 -2.001 -6.015 1.00 0.00 H new ATOM 0 HE1 HIS A 14 9.498 -4.388 -3.191 1.00 0.00 H new ATOM 0 HE2 HIS A 14 7.372 -4.165 -4.660 1.00 0.00 H new ATOM 192 N CYS A 15 9.729 -1.599 -8.531 1.00 0.00 N ATOM 193 CA CYS A 15 9.367 -2.690 -9.420 1.00 0.00 C ATOM 194 C CYS A 15 10.564 -2.991 -10.325 1.00 0.00 C ATOM 195 O CYS A 15 10.739 -4.123 -10.772 1.00 0.00 O ATOM 196 CB CYS A 15 8.108 -2.369 -10.227 1.00 0.00 C ATOM 197 SG CYS A 15 6.567 -2.280 -9.243 1.00 0.00 S ATOM 0 H CYS A 15 9.272 -0.711 -8.739 1.00 0.00 H new ATOM 0 HA CYS A 15 9.126 -3.576 -8.832 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.253 -1.416 -10.736 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.986 -3.128 -11.000 1.00 0.00 H new ATOM 202 N LYS A 16 11.357 -1.958 -10.566 1.00 0.00 N ATOM 203 CA LYS A 16 12.532 -2.097 -11.409 1.00 0.00 C ATOM 204 C LYS A 16 13.675 -2.699 -10.588 1.00 0.00 C ATOM 205 O LYS A 16 14.559 -3.355 -11.137 1.00 0.00 O ATOM 206 CB LYS A 16 12.883 -0.759 -12.064 1.00 0.00 C ATOM 207 CG LYS A 16 14.087 -0.111 -11.377 1.00 0.00 C ATOM 208 CD LYS A 16 14.100 1.401 -11.603 1.00 0.00 C ATOM 209 CE LYS A 16 15.209 1.800 -12.578 1.00 0.00 C ATOM 210 NZ LYS A 16 15.312 3.274 -12.671 1.00 0.00 N ATOM 0 H LYS A 16 11.209 -1.021 -10.192 1.00 0.00 H new ATOM 0 HA LYS A 16 12.332 -2.785 -12.231 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.102 -0.914 -13.120 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.025 -0.088 -12.011 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.057 -0.322 -10.308 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.008 -0.548 -11.762 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.134 1.722 -11.994 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.245 1.913 -10.652 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.160 1.383 -12.246 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.003 1.381 -13.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.069 3.528 -13.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.409 3.664 -13.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.530 3.667 -11.733 1.00 0.00 H new ATOM 223 N SER A 17 13.619 -2.453 -9.287 1.00 0.00 N ATOM 224 CA SER A 17 14.639 -2.962 -8.386 1.00 0.00 C ATOM 225 C SER A 17 14.392 -4.445 -8.100 1.00 0.00 C ATOM 226 O SER A 17 15.336 -5.212 -7.926 1.00 0.00 O ATOM 227 CB SER A 17 14.665 -2.167 -7.079 1.00 0.00 C ATOM 228 OG SER A 17 15.558 -1.057 -7.147 1.00 0.00 O ATOM 0 H SER A 17 12.884 -1.908 -8.836 1.00 0.00 H new ATOM 0 HA SER A 17 15.610 -2.848 -8.869 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.660 -1.811 -6.851 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.964 -2.823 -6.261 1.00 0.00 H new ATOM 0 HG SER A 17 15.545 -0.574 -6.294 1.00 0.00 H new ATOM 234 N ILE A 18 13.116 -4.802 -8.063 1.00 0.00 N ATOM 235 CA ILE A 18 12.733 -6.179 -7.802 1.00 0.00 C ATOM 236 C ILE A 18 12.922 -7.007 -9.075 1.00 0.00 C ATOM 237 O ILE A 18 13.643 -8.003 -9.070 1.00 0.00 O ATOM 238 CB ILE A 18 11.314 -6.242 -7.232 1.00 0.00 C ATOM 239 CG1 ILE A 18 10.283 -5.828 -8.283 1.00 0.00 C ATOM 240 CG2 ILE A 18 11.199 -5.406 -5.956 1.00 0.00 C ATOM 241 CD1 ILE A 18 8.899 -5.652 -7.655 1.00 0.00 C ATOM 0 H ILE A 18 12.335 -4.162 -8.209 1.00 0.00 H new ATOM 0 HA ILE A 18 13.378 -6.615 -7.039 1.00 0.00 H new ATOM 0 HB ILE A 18 11.100 -7.276 -6.960 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.593 -4.896 -8.754 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.236 -6.582 -9.069 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.181 -5.468 -5.571 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.894 -5.787 -5.207 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.440 -4.367 -6.179 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.185 -5.358 -8.424 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.581 -6.593 -7.206 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.944 -4.880 -6.887 1.00 0.00 H new ATOM 253 N SER A 19 12.261 -6.564 -10.134 1.00 0.00 N ATOM 254 CA SER A 19 12.348 -7.251 -11.411 1.00 0.00 C ATOM 255 C SER A 19 11.052 -7.052 -12.200 1.00 0.00 C ATOM 256 O SER A 19 10.300 -8.000 -12.416 1.00 0.00 O ATOM 257 CB SER A 19 12.626 -8.743 -11.216 1.00 0.00 C ATOM 258 OG SER A 19 12.162 -9.521 -12.316 1.00 0.00 O ATOM 0 H SER A 19 11.663 -5.738 -10.134 1.00 0.00 H new ATOM 0 HA SER A 19 13.179 -6.825 -11.973 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.697 -8.898 -11.088 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.143 -9.085 -10.301 1.00 0.00 H new ATOM 0 HG SER A 19 11.186 -9.452 -12.377 1.00 0.00 H new ATOM 264 N CYS A 20 10.832 -5.811 -12.611 1.00 0.00 N ATOM 265 CA CYS A 20 9.640 -5.476 -13.372 1.00 0.00 C ATOM 266 C CYS A 20 9.961 -4.270 -14.259 1.00 0.00 C ATOM 267 O CYS A 20 11.046 -3.698 -14.165 1.00 0.00 O ATOM 268 CB CYS A 20 8.442 -5.210 -12.459 1.00 0.00 C ATOM 269 SG CYS A 20 7.338 -6.647 -12.202 1.00 0.00 S ATOM 0 H CYS A 20 11.458 -5.026 -12.431 1.00 0.00 H new ATOM 0 HA CYS A 20 9.355 -6.322 -13.998 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.810 -4.874 -11.489 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.858 -4.391 -12.879 1.00 0.00 H new ATOM 274 N ARG A 21 8.997 -3.920 -15.097 1.00 0.00 N ATOM 275 CA ARG A 21 9.163 -2.794 -15.999 1.00 0.00 C ATOM 276 C ARG A 21 8.760 -1.493 -15.303 1.00 0.00 C ATOM 277 O ARG A 21 9.576 -0.582 -15.161 1.00 0.00 O ATOM 278 CB ARG A 21 8.318 -2.971 -17.263 1.00 0.00 C ATOM 279 CG ARG A 21 9.001 -3.918 -18.251 1.00 0.00 C ATOM 280 CD ARG A 21 9.595 -3.145 -19.431 1.00 0.00 C ATOM 281 NE ARG A 21 9.445 -3.930 -20.677 1.00 0.00 N ATOM 282 CZ ARG A 21 9.771 -3.471 -21.904 1.00 0.00 C ATOM 283 NH1 ARG A 21 10.270 -2.226 -22.060 1.00 0.00 N ATOM 284 NH2 ARG A 21 9.596 -4.258 -22.949 1.00 0.00 N ATOM 0 H ARG A 21 8.098 -4.396 -15.170 1.00 0.00 H new ATOM 0 HA ARG A 21 10.215 -2.748 -16.282 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.337 -3.364 -16.997 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.156 -2.002 -17.735 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.789 -4.474 -17.742 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.280 -4.649 -18.617 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.094 -2.183 -19.535 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.649 -2.937 -19.247 1.00 0.00 H new ATOM 0 HE ARG A 21 9.072 -4.877 -20.604 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.403 -1.624 -21.247 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.514 -1.887 -22.991 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.220 -5.198 -22.823 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.837 -3.927 -23.883 1.00 0.00 H new ATOM 297 N ALA A 22 7.504 -1.445 -14.888 1.00 0.00 N ATOM 298 CA ALA A 22 6.982 -0.271 -14.210 1.00 0.00 C ATOM 299 C ALA A 22 5.606 -0.593 -13.625 1.00 0.00 C ATOM 300 O ALA A 22 4.829 -1.334 -14.227 1.00 0.00 O ATOM 301 CB ALA A 22 6.940 0.906 -15.187 1.00 0.00 C ATOM 0 H ALA A 22 6.831 -2.202 -15.008 1.00 0.00 H new ATOM 0 HA ALA A 22 7.632 0.015 -13.383 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.548 1.787 -14.679 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.947 1.114 -15.550 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.295 0.657 -16.030 1.00 0.00 H new ATOM 307 N GLY A 23 5.345 -0.021 -12.459 1.00 0.00 N ATOM 308 CA GLY A 23 4.075 -0.238 -11.786 1.00 0.00 C ATOM 309 C GLY A 23 3.311 1.078 -11.618 1.00 0.00 C ATOM 310 O GLY A 23 3.511 2.017 -12.387 1.00 0.00 O ATOM 0 H GLY A 23 5.991 0.593 -11.963 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.472 -0.942 -12.359 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.249 -0.689 -10.809 1.00 0.00 H new ATOM 314 N TYR A 24 2.454 1.102 -10.609 1.00 0.00 N ATOM 315 CA TYR A 24 1.660 2.287 -10.331 1.00 0.00 C ATOM 316 C TYR A 24 0.844 2.112 -9.048 1.00 0.00 C ATOM 317 O TYR A 24 0.738 1.005 -8.522 1.00 0.00 O ATOM 318 CB TYR A 24 0.700 2.439 -11.513 1.00 0.00 C ATOM 319 CG TYR A 24 -0.294 1.285 -11.659 1.00 0.00 C ATOM 320 CD1 TYR A 24 -1.290 1.109 -10.719 1.00 0.00 C ATOM 321 CD2 TYR A 24 -0.196 0.421 -12.730 1.00 0.00 C ATOM 322 CE1 TYR A 24 -2.226 0.024 -10.857 1.00 0.00 C ATOM 323 CE2 TYR A 24 -1.132 -0.664 -12.868 1.00 0.00 C ATOM 324 CZ TYR A 24 -2.101 -0.809 -11.925 1.00 0.00 C ATOM 325 OH TYR A 24 -2.985 -1.835 -12.055 1.00 0.00 O ATOM 0 H TYR A 24 2.292 0.321 -9.974 1.00 0.00 H new ATOM 0 HA TYR A 24 2.303 3.157 -10.200 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.146 3.371 -11.400 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.281 2.523 -12.431 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.367 1.785 -9.880 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.583 0.559 -13.465 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.010 -0.125 -10.129 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.066 -1.347 -13.702 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.776 -2.347 -12.864 1.00 0.00 H new ATOM 335 N CYS A 25 0.292 3.221 -8.580 1.00 0.00 N ATOM 336 CA CYS A 25 -0.510 3.205 -7.368 1.00 0.00 C ATOM 337 C CYS A 25 -1.971 2.972 -7.762 1.00 0.00 C ATOM 338 O CYS A 25 -2.551 3.763 -8.503 1.00 0.00 O ATOM 339 CB CYS A 25 -0.336 4.489 -6.556 1.00 0.00 C ATOM 340 SG CYS A 25 1.401 5.003 -6.296 1.00 0.00 S ATOM 0 H CYS A 25 0.384 4.137 -9.018 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.176 2.396 -6.719 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.867 5.296 -7.060 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.810 4.354 -5.584 1.00 0.00 H new ATOM 345 N ASP A 26 -2.522 1.883 -7.247 1.00 0.00 N ATOM 346 CA ASP A 26 -3.904 1.536 -7.535 1.00 0.00 C ATOM 347 C ASP A 26 -4.750 2.810 -7.559 1.00 0.00 C ATOM 348 O ASP A 26 -5.160 3.308 -6.511 1.00 0.00 O ATOM 349 CB ASP A 26 -4.475 0.610 -6.460 1.00 0.00 C ATOM 350 CG ASP A 26 -5.031 -0.718 -6.980 1.00 0.00 C ATOM 351 OD1 ASP A 26 -4.277 -1.661 -7.260 1.00 0.00 O ATOM 352 OD2 ASP A 26 -6.315 -0.763 -7.094 1.00 0.00 O ATOM 0 H ASP A 26 -2.037 1.229 -6.632 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.930 1.028 -8.499 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.693 0.399 -5.731 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.269 1.137 -5.932 1.00 0.00 H new ATOM 358 N ALA A 27 -4.988 3.302 -8.766 1.00 0.00 N ATOM 359 CA ALA A 27 -5.778 4.509 -8.941 1.00 0.00 C ATOM 360 C ALA A 27 -7.210 4.247 -8.472 1.00 0.00 C ATOM 361 O ALA A 27 -8.010 5.175 -8.358 1.00 0.00 O ATOM 362 CB ALA A 27 -5.715 4.954 -10.403 1.00 0.00 C ATOM 0 H ALA A 27 -4.647 2.886 -9.633 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.376 5.322 -8.336 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.308 5.859 -10.534 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.680 5.155 -10.678 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.113 4.165 -11.041 1.00 0.00 H new ATOM 368 N ALA A 28 -7.492 2.978 -8.212 1.00 0.00 N ATOM 369 CA ALA A 28 -8.814 2.582 -7.758 1.00 0.00 C ATOM 370 C ALA A 28 -8.807 2.452 -6.233 1.00 0.00 C ATOM 371 O ALA A 28 -9.808 2.057 -5.637 1.00 0.00 O ATOM 372 CB ALA A 28 -9.225 1.283 -8.453 1.00 0.00 C ATOM 0 H ALA A 28 -6.827 2.211 -8.307 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.553 3.339 -8.021 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.217 0.986 -8.112 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.243 1.438 -9.532 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.508 0.498 -8.211 1.00 0.00 H new ATOM 378 N THR A 29 -7.669 2.791 -5.647 1.00 0.00 N ATOM 379 CA THR A 29 -7.519 2.716 -4.205 1.00 0.00 C ATOM 380 C THR A 29 -6.955 4.030 -3.658 1.00 0.00 C ATOM 381 O THR A 29 -6.396 4.061 -2.563 1.00 0.00 O ATOM 382 CB THR A 29 -6.648 1.500 -3.882 1.00 0.00 C ATOM 383 OG1 THR A 29 -7.115 1.068 -2.606 1.00 0.00 O ATOM 384 CG2 THR A 29 -5.185 1.876 -3.635 1.00 0.00 C ATOM 0 H THR A 29 -6.842 3.119 -6.145 1.00 0.00 H new ATOM 0 HA THR A 29 -8.483 2.583 -3.714 1.00 0.00 H new ATOM 0 HB THR A 29 -6.705 0.784 -4.702 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.605 0.281 -2.320 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.611 0.977 -3.410 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.777 2.354 -4.526 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.124 2.565 -2.793 1.00 0.00 H new ATOM 392 N LEU A 30 -7.123 5.082 -4.447 1.00 0.00 N ATOM 393 CA LEU A 30 -6.637 6.394 -4.055 1.00 0.00 C ATOM 394 C LEU A 30 -5.108 6.400 -4.092 1.00 0.00 C ATOM 395 O LEU A 30 -4.465 7.009 -3.239 1.00 0.00 O ATOM 396 CB LEU A 30 -7.222 6.800 -2.701 1.00 0.00 C ATOM 397 CG LEU A 30 -8.715 6.531 -2.507 1.00 0.00 C ATOM 398 CD1 LEU A 30 -9.121 6.719 -1.044 1.00 0.00 C ATOM 399 CD2 LEU A 30 -9.555 7.393 -3.451 1.00 0.00 C ATOM 0 H LEU A 30 -7.588 5.052 -5.354 1.00 0.00 H new ATOM 0 HA LEU A 30 -6.975 7.152 -4.762 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.674 6.275 -1.919 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.043 7.865 -2.555 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.910 5.490 -2.763 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.187 6.522 -0.934 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.557 6.027 -0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.908 7.743 -0.736 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -10.613 7.182 -3.292 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.361 8.447 -3.251 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.291 7.165 -4.484 1.00 0.00 H new ATOM 411 N TRP A 31 -4.569 5.714 -5.090 1.00 0.00 N ATOM 412 CA TRP A 31 -3.127 5.633 -5.248 1.00 0.00 C ATOM 413 C TRP A 31 -2.509 5.440 -3.862 1.00 0.00 C ATOM 414 O TRP A 31 -1.878 6.351 -3.328 1.00 0.00 O ATOM 415 CB TRP A 31 -2.585 6.862 -5.979 1.00 0.00 C ATOM 416 CG TRP A 31 -3.079 6.997 -7.421 1.00 0.00 C ATOM 417 CD1 TRP A 31 -2.394 6.777 -8.552 1.00 0.00 C ATOM 418 CD2 TRP A 31 -4.400 7.394 -7.844 1.00 0.00 C ATOM 419 NE1 TRP A 31 -3.174 7.002 -9.667 1.00 0.00 N ATOM 420 CE2 TRP A 31 -4.433 7.389 -9.224 1.00 0.00 C ATOM 421 CE3 TRP A 31 -5.531 7.746 -7.086 1.00 0.00 C ATOM 422 CZ2 TRP A 31 -5.572 7.728 -9.965 1.00 0.00 C ATOM 423 CZ3 TRP A 31 -6.661 8.082 -7.842 1.00 0.00 C ATOM 424 CH2 TRP A 31 -6.709 8.081 -9.230 1.00 0.00 C ATOM 0 H TRP A 31 -5.105 5.210 -5.796 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.855 4.781 -5.871 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.868 7.756 -5.424 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.496 6.820 -5.981 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -1.361 6.463 -8.586 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -2.880 6.903 -10.639 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.528 7.756 -6.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.573 7.718 -11.045 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -7.558 8.361 -7.308 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.621 8.352 -9.741 1.00 0.00 H new ATOM 435 N LEU A 32 -2.713 4.249 -3.319 1.00 0.00 N ATOM 436 CA LEU A 32 -2.183 3.926 -2.005 1.00 0.00 C ATOM 437 C LEU A 32 -1.265 2.706 -2.116 1.00 0.00 C ATOM 438 O LEU A 32 -0.206 2.663 -1.491 1.00 0.00 O ATOM 439 CB LEU A 32 -3.320 3.749 -0.997 1.00 0.00 C ATOM 440 CG LEU A 32 -2.987 2.939 0.257 1.00 0.00 C ATOM 441 CD1 LEU A 32 -1.568 3.243 0.744 1.00 0.00 C ATOM 442 CD2 LEU A 32 -4.029 3.169 1.353 1.00 0.00 C ATOM 0 H LEU A 32 -3.238 3.496 -3.765 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.577 4.749 -1.626 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.661 4.737 -0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.156 3.268 -1.504 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.021 1.881 -0.002 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.356 2.655 1.637 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.853 2.988 -0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.484 4.304 0.980 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.768 2.581 2.233 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.052 4.226 1.617 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.011 2.864 0.991 1.00 0.00 H new ATOM 454 N ARG A 33 -1.704 1.745 -2.915 1.00 0.00 N ATOM 455 CA ARG A 33 -0.935 0.529 -3.115 1.00 0.00 C ATOM 456 C ARG A 33 0.202 0.777 -4.109 1.00 0.00 C ATOM 457 O ARG A 33 0.308 1.863 -4.679 1.00 0.00 O ATOM 458 CB ARG A 33 -1.822 -0.604 -3.638 1.00 0.00 C ATOM 459 CG ARG A 33 -1.635 -1.873 -2.806 1.00 0.00 C ATOM 460 CD ARG A 33 -2.975 -2.377 -2.264 1.00 0.00 C ATOM 461 NE ARG A 33 -2.767 -3.093 -0.987 1.00 0.00 N ATOM 462 CZ ARG A 33 -3.756 -3.676 -0.277 1.00 0.00 C ATOM 463 NH1 ARG A 33 -5.032 -3.634 -0.716 1.00 0.00 N ATOM 464 NH2 ARG A 33 -3.456 -4.291 0.853 1.00 0.00 N ATOM 0 H ARG A 33 -2.583 1.784 -3.432 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.521 0.236 -2.150 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.867 -0.296 -3.608 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.579 -0.809 -4.681 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.172 -2.648 -3.417 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.956 -1.672 -1.977 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.654 -1.538 -2.114 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.444 -3.041 -2.990 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.817 -3.150 -0.620 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.255 -3.159 -1.591 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.773 -4.077 -0.173 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.489 -4.320 1.177 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.191 -4.737 1.402 1.00 0.00 H new ATOM 477 N CYS A 34 1.024 -0.247 -4.287 1.00 0.00 N ATOM 478 CA CYS A 34 2.149 -0.153 -5.202 1.00 0.00 C ATOM 479 C CYS A 34 2.188 -1.428 -6.047 1.00 0.00 C ATOM 480 O CYS A 34 2.905 -2.372 -5.719 1.00 0.00 O ATOM 481 CB CYS A 34 3.465 0.080 -4.458 1.00 0.00 C ATOM 482 SG CYS A 34 4.079 1.803 -4.506 1.00 0.00 S ATOM 0 H CYS A 34 0.933 -1.146 -3.813 1.00 0.00 H new ATOM 0 HA CYS A 34 2.020 0.710 -5.855 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.335 -0.216 -3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.227 -0.574 -4.882 1.00 0.00 H new ATOM 487 N THR A 35 1.409 -1.415 -7.118 1.00 0.00 N ATOM 488 CA THR A 35 1.346 -2.558 -8.012 1.00 0.00 C ATOM 489 C THR A 35 2.490 -2.507 -9.025 1.00 0.00 C ATOM 490 O THR A 35 3.079 -1.450 -9.250 1.00 0.00 O ATOM 491 CB THR A 35 -0.040 -2.576 -8.660 1.00 0.00 C ATOM 492 OG1 THR A 35 -0.484 -3.920 -8.494 1.00 0.00 O ATOM 493 CG2 THR A 35 0.021 -2.390 -10.178 1.00 0.00 C ATOM 0 H THR A 35 0.816 -0.630 -7.387 1.00 0.00 H new ATOM 0 HA THR A 35 1.478 -3.493 -7.468 1.00 0.00 H new ATOM 0 HB THR A 35 -0.655 -1.790 -8.222 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.377 -4.020 -8.885 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.989 -2.411 -10.588 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.487 -1.432 -10.409 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.608 -3.195 -10.620 1.00 0.00 H new ATOM 501 N CYS A 36 2.773 -3.662 -9.611 1.00 0.00 N ATOM 502 CA CYS A 36 3.837 -3.762 -10.595 1.00 0.00 C ATOM 503 C CYS A 36 3.237 -4.294 -11.898 1.00 0.00 C ATOM 504 O CYS A 36 2.570 -5.327 -11.902 1.00 0.00 O ATOM 505 CB CYS A 36 4.988 -4.637 -10.097 1.00 0.00 C ATOM 506 SG CYS A 36 5.922 -3.946 -8.684 1.00 0.00 S ATOM 0 H CYS A 36 2.283 -4.537 -9.423 1.00 0.00 H new ATOM 0 HA CYS A 36 4.268 -2.776 -10.770 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.588 -5.609 -9.809 1.00 0.00 H new ATOM 0 HB3 CYS A 36 5.679 -4.808 -10.922 1.00 0.00 H new ATOM 511 N THR A 37 3.495 -3.563 -12.973 1.00 0.00 N ATOM 512 CA THR A 37 2.990 -3.949 -14.279 1.00 0.00 C ATOM 513 C THR A 37 4.146 -4.145 -15.263 1.00 0.00 C ATOM 514 O THR A 37 5.140 -3.422 -15.209 1.00 0.00 O ATOM 515 CB THR A 37 1.983 -2.888 -14.729 1.00 0.00 C ATOM 516 OG1 THR A 37 2.513 -1.668 -14.217 1.00 0.00 O ATOM 517 CG2 THR A 37 0.631 -3.029 -14.027 1.00 0.00 C ATOM 0 H THR A 37 4.047 -2.705 -12.966 1.00 0.00 H new ATOM 0 HA THR A 37 2.476 -4.909 -14.235 1.00 0.00 H new ATOM 0 HB THR A 37 1.841 -2.956 -15.808 1.00 0.00 H new ATOM 0 HG1 THR A 37 3.400 -1.510 -14.602 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.046 -2.252 -14.382 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.207 -4.009 -14.247 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.768 -2.927 -12.950 1.00 0.00 H new ATOM 525 N ASP A 38 3.977 -5.126 -16.137 1.00 0.00 N ATOM 526 CA ASP A 38 4.994 -5.425 -17.130 1.00 0.00 C ATOM 527 C ASP A 38 6.296 -5.806 -16.423 1.00 0.00 C ATOM 528 O ASP A 38 6.841 -5.018 -15.651 1.00 0.00 O ATOM 529 CB ASP A 38 5.275 -4.209 -18.014 1.00 0.00 C ATOM 530 CG ASP A 38 4.266 -3.981 -19.141 1.00 0.00 C ATOM 531 OD1 ASP A 38 3.326 -3.182 -19.005 1.00 0.00 O ATOM 532 OD2 ASP A 38 4.474 -4.674 -20.209 1.00 0.00 O ATOM 0 H ASP A 38 3.151 -5.724 -16.178 1.00 0.00 H new ATOM 0 HA ASP A 38 4.629 -6.245 -17.749 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.301 -3.319 -17.385 1.00 0.00 H new ATOM 0 HB3 ASP A 38 6.267 -4.319 -18.452 1.00 0.00 H new ATOM 538 N CYS A 39 6.756 -7.015 -16.710 1.00 0.00 N ATOM 539 CA CYS A 39 7.984 -7.510 -16.111 1.00 0.00 C ATOM 540 C CYS A 39 8.719 -8.357 -17.152 1.00 0.00 C ATOM 541 O CYS A 39 8.093 -8.947 -18.031 1.00 0.00 O ATOM 542 CB CYS A 39 7.709 -8.296 -14.826 1.00 0.00 C ATOM 543 SG CYS A 39 6.624 -7.446 -13.624 1.00 0.00 S ATOM 0 H CYS A 39 6.300 -7.666 -17.349 1.00 0.00 H new ATOM 0 HA CYS A 39 8.614 -6.670 -15.818 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.256 -9.251 -15.091 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.660 -8.518 -14.342 1.00 0.00 H new ATOM 548 N ASN A 40 10.037 -8.389 -17.017 1.00 0.00 N ATOM 549 CA ASN A 40 10.864 -9.154 -17.935 1.00 0.00 C ATOM 550 C ASN A 40 11.503 -10.325 -17.184 1.00 0.00 C ATOM 551 O ASN A 40 12.677 -10.269 -16.825 1.00 0.00 O ATOM 552 CB ASN A 40 11.989 -8.292 -18.511 1.00 0.00 C ATOM 553 CG ASN A 40 11.444 -7.285 -19.526 1.00 0.00 C ATOM 554 OD1 ASN A 40 10.410 -6.667 -19.332 1.00 0.00 O ATOM 555 ND2 ASN A 40 12.193 -7.156 -20.617 1.00 0.00 N ATOM 0 H ASN A 40 10.552 -7.898 -16.286 1.00 0.00 H new ATOM 0 HA ASN A 40 10.229 -9.508 -18.747 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.496 -7.762 -17.704 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.732 -8.930 -18.989 1.00 0.00 H new ATOM 0 HD21 ASN A 40 11.913 -6.509 -21.354 1.00 0.00 H new ATOM 0 HD22 ASN A 40 13.048 -7.704 -20.717 1.00 0.00 H new