USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 206 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 HIS : no HD1:sc= -10.4! C(o=-27!,f=-21!) USER MOD Set 1.2: A 7 CYS SG : rot -49:sc= -3.55! USER MOD Set 1.3: A 9 CYS SG : rot 115:sc= -0.026 USER MOD Set 1.4: A 11 CYS SG : rot -65:sc= 1.07 USER MOD Set 1.5: A 14 CYS SG : rot -98:sc= -4.66! USER MOD Set 1.6: A 20 CYS SG : rot 132:sc= 0.267 USER MOD Set 1.7: A 24 CYS SG : rot 107:sc= -5.95! USER MOD Set 1.8: A 26 CYS SG : rot 180:sc= 0.815 USER MOD Set 1.9: A 30 CYS SG : rot 154:sc= 0.202 USER MOD Set 1.10: A 36 CYS SG : rot 70:sc= -2.09! USER MOD Set 1.11: A 38 CYS SG : rot 160:sc= -2.14! USER MOD Single : A 8 GLN : amide:sc= -0.28 X(o=-0.28,f=-0.21) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -2.39 K(o=-2.4,f=-5.3!) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-2.3) USER MOD Single : A 19 GLN : amide:sc= -1.03 K(o=-1,f=-1.6) USER MOD Single : A 21 GLN : amide:sc= -7.89! C(o=-7.9!,f=-10!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0164 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -56:sc= 0.267 USER MOD Single : A 31 ASN : amide:sc= -0.593 K(o=-0.59,f=0.82) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLY A 4 8.516 2.977 -4.261 1.00 0.00 N ATOM 50 CA GLY A 4 7.148 3.547 -4.106 1.00 0.00 C ATOM 51 C GLY A 4 7.181 4.656 -3.056 1.00 0.00 C ATOM 52 O GLY A 4 7.676 5.740 -3.300 1.00 0.00 O ATOM 0 HA2 GLY A 4 6.796 3.942 -5.059 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.448 2.767 -3.806 1.00 0.00 H new ATOM 56 N HIS A 5 6.665 4.398 -1.886 1.00 0.00 N ATOM 57 CA HIS A 5 6.678 5.444 -0.821 1.00 0.00 C ATOM 58 C HIS A 5 6.623 4.778 0.549 1.00 0.00 C ATOM 59 O HIS A 5 7.633 4.438 1.131 1.00 0.00 O ATOM 60 CB HIS A 5 5.425 6.317 -1.045 1.00 0.00 C ATOM 61 CG HIS A 5 4.373 5.557 -1.817 1.00 0.00 C ATOM 62 ND1 HIS A 5 3.276 4.958 -1.209 1.00 0.00 N ATOM 63 CD2 HIS A 5 4.253 5.284 -3.152 1.00 0.00 C ATOM 64 CE1 HIS A 5 2.557 4.357 -2.176 1.00 0.00 C ATOM 65 NE2 HIS A 5 3.107 4.531 -3.379 1.00 0.00 N ATOM 0 H HIS A 5 6.236 3.512 -1.620 1.00 0.00 H new ATOM 0 HA HIS A 5 7.584 6.049 -0.864 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.020 6.633 -0.084 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.699 7.221 -1.588 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.946 5.606 -3.916 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.647 3.802 -1.999 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.761 4.185 -4.274 1.00 0.00 H new ATOM 73 N GLU A 6 5.446 4.586 1.064 1.00 0.00 N ATOM 74 CA GLU A 6 5.306 3.938 2.396 1.00 0.00 C ATOM 75 C GLU A 6 3.888 3.396 2.563 1.00 0.00 C ATOM 76 O GLU A 6 2.989 4.111 2.957 1.00 0.00 O ATOM 77 CB GLU A 6 5.578 5.054 3.405 1.00 0.00 C ATOM 78 CG GLU A 6 4.808 6.310 2.995 1.00 0.00 C ATOM 79 CD GLU A 6 5.788 7.361 2.469 1.00 0.00 C ATOM 80 OE1 GLU A 6 6.939 7.322 2.871 1.00 0.00 O ATOM 81 OE2 GLU A 6 5.370 8.187 1.674 1.00 0.00 O ATOM 0 H GLU A 6 4.568 4.851 0.618 1.00 0.00 H new ATOM 0 HA GLU A 6 5.987 3.097 2.527 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.275 4.738 4.403 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.646 5.267 3.449 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.074 6.065 2.227 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.257 6.706 3.848 1.00 0.00 H new ATOM 88 N CYS A 7 3.672 2.142 2.269 1.00 0.00 N ATOM 89 CA CYS A 7 2.333 1.579 2.414 1.00 0.00 C ATOM 90 C CYS A 7 1.991 1.472 3.884 1.00 0.00 C ATOM 91 O CYS A 7 2.143 0.444 4.513 1.00 0.00 O ATOM 92 CB CYS A 7 2.383 0.211 1.720 1.00 0.00 C ATOM 93 SG CYS A 7 1.257 -0.985 2.463 1.00 0.00 S ATOM 0 H CYS A 7 4.383 1.492 1.933 1.00 0.00 H new ATOM 0 HA CYS A 7 1.557 2.197 1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.134 0.333 0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.400 -0.178 1.764 1.00 0.00 H new ATOM 0 HG CYS A 7 1.417 -0.988 3.753 1.00 0.00 H new ATOM 98 N GLN A 8 1.455 2.514 4.421 1.00 0.00 N ATOM 99 CA GLN A 8 1.005 2.438 5.815 1.00 0.00 C ATOM 100 C GLN A 8 -0.411 1.873 5.736 1.00 0.00 C ATOM 101 O GLN A 8 -1.207 1.997 6.644 1.00 0.00 O ATOM 102 CB GLN A 8 1.021 3.875 6.336 1.00 0.00 C ATOM 103 CG GLN A 8 2.444 4.433 6.234 1.00 0.00 C ATOM 104 CD GLN A 8 3.414 3.508 6.973 1.00 0.00 C ATOM 105 OE1 GLN A 8 3.563 3.603 8.175 1.00 0.00 O ATOM 106 NE2 GLN A 8 4.088 2.610 6.302 1.00 0.00 N ATOM 0 H GLN A 8 1.310 3.410 3.956 1.00 0.00 H new ATOM 0 HA GLN A 8 1.613 1.818 6.474 1.00 0.00 H new ATOM 0 HB2 GLN A 8 0.334 4.492 5.757 1.00 0.00 H new ATOM 0 HB3 GLN A 8 0.680 3.903 7.371 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.736 4.521 5.188 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.484 5.435 6.662 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.964 2.528 5.293 1.00 0.00 H new ATOM 0 HE22 GLN A 8 4.737 1.991 6.788 1.00 0.00 H new ATOM 115 N CYS A 9 -0.721 1.255 4.607 1.00 0.00 N ATOM 116 CA CYS A 9 -2.055 0.682 4.391 1.00 0.00 C ATOM 117 C CYS A 9 -2.517 -0.143 5.576 1.00 0.00 C ATOM 118 O CYS A 9 -1.819 -0.996 6.088 1.00 0.00 O ATOM 119 CB CYS A 9 -1.864 -0.187 3.165 1.00 0.00 C ATOM 120 SG CYS A 9 -1.583 0.866 1.706 1.00 0.00 S ATOM 0 H CYS A 9 -0.076 1.134 3.826 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.822 1.446 4.265 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.017 -0.857 3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.743 -0.813 3.010 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.378 0.674 1.258 1.00 0.00 H new ATOM 125 N GLN A 10 -3.722 0.096 5.971 1.00 0.00 N ATOM 126 CA GLN A 10 -4.323 -0.666 7.086 1.00 0.00 C ATOM 127 C GLN A 10 -5.377 -1.590 6.487 1.00 0.00 C ATOM 128 O GLN A 10 -6.198 -2.159 7.180 1.00 0.00 O ATOM 129 CB GLN A 10 -4.962 0.383 7.995 1.00 0.00 C ATOM 130 CG GLN A 10 -4.169 0.480 9.299 1.00 0.00 C ATOM 131 CD GLN A 10 -4.460 1.820 9.976 1.00 0.00 C ATOM 132 OE1 GLN A 10 -4.082 2.861 9.476 1.00 0.00 O ATOM 133 NE2 GLN A 10 -5.122 1.839 11.100 1.00 0.00 N ATOM 0 H GLN A 10 -4.332 0.803 5.560 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.610 -1.270 7.646 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.979 1.351 7.495 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.997 0.115 8.206 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.439 -0.341 9.963 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.102 0.388 9.096 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.439 0.965 11.520 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.322 2.728 11.559 1.00 0.00 H new ATOM 142 N CYS A 11 -5.352 -1.730 5.185 1.00 0.00 N ATOM 143 CA CYS A 11 -6.327 -2.594 4.498 1.00 0.00 C ATOM 144 C CYS A 11 -6.289 -4.011 5.077 1.00 0.00 C ATOM 145 O CYS A 11 -5.870 -4.229 6.197 1.00 0.00 O ATOM 146 CB CYS A 11 -5.844 -2.590 3.053 1.00 0.00 C ATOM 147 SG CYS A 11 -5.692 -0.889 2.443 1.00 0.00 S ATOM 0 H CYS A 11 -4.681 -1.269 4.570 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.356 -2.250 4.604 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.881 -3.096 2.983 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.542 -3.146 2.428 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.867 -0.335 2.405 1.00 0.00 H new ATOM 152 N GLY A 12 -6.714 -4.976 4.316 1.00 0.00 N ATOM 153 CA GLY A 12 -6.698 -6.381 4.806 1.00 0.00 C ATOM 154 C GLY A 12 -5.584 -7.131 4.083 1.00 0.00 C ATOM 155 O GLY A 12 -5.047 -8.102 4.579 1.00 0.00 O ATOM 0 H GLY A 12 -7.074 -4.853 3.370 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.534 -6.405 5.883 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.660 -6.859 4.619 1.00 0.00 H new ATOM 159 N SER A 13 -5.225 -6.673 2.915 1.00 0.00 N ATOM 160 CA SER A 13 -4.133 -7.346 2.157 1.00 0.00 C ATOM 161 C SER A 13 -2.822 -6.592 2.365 1.00 0.00 C ATOM 162 O SER A 13 -1.788 -6.959 1.844 1.00 0.00 O ATOM 163 CB SER A 13 -4.566 -7.295 0.692 1.00 0.00 C ATOM 164 OG SER A 13 -5.538 -8.305 0.454 1.00 0.00 O ATOM 0 H SER A 13 -5.640 -5.863 2.454 1.00 0.00 H new ATOM 0 HA SER A 13 -3.968 -8.372 2.486 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.979 -6.314 0.457 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.704 -7.443 0.041 1.00 0.00 H new ATOM 0 HG SER A 13 -5.819 -8.274 -0.484 1.00 0.00 H new ATOM 170 N CYS A 14 -2.863 -5.544 3.134 1.00 0.00 N ATOM 171 CA CYS A 14 -1.647 -4.756 3.404 1.00 0.00 C ATOM 172 C CYS A 14 -1.128 -5.086 4.788 1.00 0.00 C ATOM 173 O CYS A 14 0.056 -5.095 5.057 1.00 0.00 O ATOM 174 CB CYS A 14 -2.127 -3.322 3.337 1.00 0.00 C ATOM 175 SG CYS A 14 -1.936 -2.710 1.648 1.00 0.00 S ATOM 0 H CYS A 14 -3.706 -5.199 3.592 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.834 -4.954 2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.171 -3.261 3.643 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.556 -2.702 4.028 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.833 -2.029 1.556 1.00 0.00 H new ATOM 180 N LYS A 15 -2.036 -5.358 5.651 1.00 0.00 N ATOM 181 CA LYS A 15 -1.679 -5.708 7.056 1.00 0.00 C ATOM 182 C LYS A 15 -0.954 -7.056 7.100 1.00 0.00 C ATOM 183 O LYS A 15 -0.421 -7.453 8.118 1.00 0.00 O ATOM 184 CB LYS A 15 -3.016 -5.797 7.794 1.00 0.00 C ATOM 185 CG LYS A 15 -3.838 -6.954 7.220 1.00 0.00 C ATOM 186 CD LYS A 15 -4.187 -7.938 8.339 1.00 0.00 C ATOM 187 CE LYS A 15 -5.455 -8.711 7.963 1.00 0.00 C ATOM 188 NZ LYS A 15 -6.260 -8.764 9.215 1.00 0.00 N ATOM 0 H LYS A 15 -3.037 -5.357 5.453 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.011 -4.973 7.506 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.846 -5.951 8.860 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.564 -4.861 7.690 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.749 -6.573 6.759 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.274 -7.462 6.438 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.361 -8.630 8.500 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.340 -7.401 9.275 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.001 -8.209 7.164 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.215 -9.712 7.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.146 -9.279 9.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.718 -9.253 9.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.479 -7.797 9.528 1.00 0.00 H new ATOM 202 N ASN A 16 -0.929 -7.767 6.005 1.00 0.00 N ATOM 203 CA ASN A 16 -0.239 -9.089 5.989 1.00 0.00 C ATOM 204 C ASN A 16 0.937 -9.060 5.010 1.00 0.00 C ATOM 205 O ASN A 16 1.943 -9.713 5.212 1.00 0.00 O ATOM 206 CB ASN A 16 -1.302 -10.085 5.522 1.00 0.00 C ATOM 207 CG ASN A 16 -2.048 -10.642 6.736 1.00 0.00 C ATOM 208 OD1 ASN A 16 -3.183 -10.285 6.981 1.00 0.00 O ATOM 209 ND2 ASN A 16 -1.454 -11.506 7.511 1.00 0.00 N ATOM 0 H ASN A 16 -1.356 -7.490 5.121 1.00 0.00 H new ATOM 0 HA ASN A 16 0.168 -9.355 6.965 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.002 -9.595 4.845 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.835 -10.897 4.965 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.942 -11.883 8.323 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.501 -11.805 7.305 1.00 0.00 H new ATOM 216 N ASN A 17 0.819 -8.308 3.951 1.00 0.00 N ATOM 217 CA ASN A 17 1.930 -8.236 2.958 1.00 0.00 C ATOM 218 C ASN A 17 2.987 -7.228 3.417 1.00 0.00 C ATOM 219 O ASN A 17 2.865 -6.041 3.192 1.00 0.00 O ATOM 220 CB ASN A 17 1.269 -7.770 1.660 1.00 0.00 C ATOM 221 CG ASN A 17 2.059 -8.306 0.466 1.00 0.00 C ATOM 222 OD1 ASN A 17 3.258 -8.481 0.545 1.00 0.00 O ATOM 223 ND2 ASN A 17 1.433 -8.575 -0.648 1.00 0.00 N ATOM 0 H ASN A 17 0.002 -7.740 3.729 1.00 0.00 H new ATOM 0 HA ASN A 17 2.439 -9.192 2.836 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.239 -8.123 1.617 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.234 -6.681 1.628 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.951 -8.932 -1.451 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.426 -8.428 -0.715 1.00 0.00 H new ATOM 230 N GLU A 18 4.022 -7.696 4.059 1.00 0.00 N ATOM 231 CA GLU A 18 5.089 -6.769 4.535 1.00 0.00 C ATOM 232 C GLU A 18 6.168 -6.606 3.463 1.00 0.00 C ATOM 233 O GLU A 18 7.223 -6.057 3.710 1.00 0.00 O ATOM 234 CB GLU A 18 5.668 -7.439 5.782 1.00 0.00 C ATOM 235 CG GLU A 18 4.893 -6.974 7.017 1.00 0.00 C ATOM 236 CD GLU A 18 4.478 -8.192 7.846 1.00 0.00 C ATOM 237 OE1 GLU A 18 5.344 -8.783 8.468 1.00 0.00 O ATOM 238 OE2 GLU A 18 3.300 -8.510 7.846 1.00 0.00 O ATOM 0 H GLU A 18 4.176 -8.681 4.275 1.00 0.00 H new ATOM 0 HA GLU A 18 4.704 -5.772 4.749 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.606 -8.523 5.687 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.724 -7.188 5.886 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.511 -6.305 7.617 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.011 -6.408 6.715 1.00 0.00 H new ATOM 245 N GLN A 19 5.912 -7.074 2.274 1.00 0.00 N ATOM 246 CA GLN A 19 6.925 -6.939 1.190 1.00 0.00 C ATOM 247 C GLN A 19 6.634 -5.700 0.348 1.00 0.00 C ATOM 248 O GLN A 19 7.304 -5.422 -0.626 1.00 0.00 O ATOM 249 CB GLN A 19 6.784 -8.210 0.350 1.00 0.00 C ATOM 250 CG GLN A 19 8.170 -8.786 0.056 1.00 0.00 C ATOM 251 CD GLN A 19 9.069 -7.688 -0.513 1.00 0.00 C ATOM 252 OE1 GLN A 19 9.837 -7.081 0.207 1.00 0.00 O ATOM 253 NE2 GLN A 19 9.006 -7.402 -1.786 1.00 0.00 N ATOM 0 H GLN A 19 5.047 -7.543 2.006 1.00 0.00 H new ATOM 0 HA GLN A 19 7.936 -6.824 1.582 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.179 -8.944 0.882 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.267 -7.986 -0.583 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.607 -9.192 0.968 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.090 -9.609 -0.654 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.362 -7.911 -2.392 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.601 -6.670 -2.174 1.00 0.00 H new ATOM 262 N CYS A 20 5.633 -4.957 0.718 1.00 0.00 N ATOM 263 CA CYS A 20 5.276 -3.744 -0.043 1.00 0.00 C ATOM 264 C CYS A 20 4.828 -2.637 0.913 1.00 0.00 C ATOM 265 O CYS A 20 4.247 -1.651 0.507 1.00 0.00 O ATOM 266 CB CYS A 20 4.111 -4.187 -0.912 1.00 0.00 C ATOM 267 SG CYS A 20 2.680 -4.558 0.132 1.00 0.00 S ATOM 0 H CYS A 20 5.042 -5.146 1.528 1.00 0.00 H new ATOM 0 HA CYS A 20 6.109 -3.347 -0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.859 -3.403 -1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.390 -5.068 -1.490 1.00 0.00 H new ATOM 0 HG CYS A 20 1.627 -3.966 -0.348 1.00 0.00 H new ATOM 272 N GLN A 21 5.080 -2.799 2.185 1.00 0.00 N ATOM 273 CA GLN A 21 4.650 -1.757 3.164 1.00 0.00 C ATOM 274 C GLN A 21 5.574 -0.532 3.117 1.00 0.00 C ATOM 275 O GLN A 21 5.463 0.368 3.925 1.00 0.00 O ATOM 276 CB GLN A 21 4.673 -2.429 4.548 1.00 0.00 C ATOM 277 CG GLN A 21 6.043 -3.050 4.844 1.00 0.00 C ATOM 278 CD GLN A 21 7.091 -1.951 4.988 1.00 0.00 C ATOM 279 OE1 GLN A 21 6.805 -0.879 5.484 1.00 0.00 O ATOM 280 NE2 GLN A 21 8.302 -2.176 4.571 1.00 0.00 N ATOM 0 H GLN A 21 5.562 -3.603 2.587 1.00 0.00 H new ATOM 0 HA GLN A 21 3.652 -1.386 2.929 1.00 0.00 H new ATOM 0 HB2 GLN A 21 4.431 -1.694 5.316 1.00 0.00 H new ATOM 0 HB3 GLN A 21 3.904 -3.201 4.593 1.00 0.00 H new ATOM 0 HG2 GLN A 21 5.994 -3.640 5.759 1.00 0.00 H new ATOM 0 HG3 GLN A 21 6.325 -3.730 4.040 1.00 0.00 H new ATOM 0 HE21 GLN A 21 8.539 -3.077 4.155 1.00 0.00 H new ATOM 0 HE22 GLN A 21 9.015 -1.452 4.660 1.00 0.00 H new ATOM 289 N LYS A 22 6.471 -0.480 2.169 1.00 0.00 N ATOM 290 CA LYS A 22 7.381 0.700 2.065 1.00 0.00 C ATOM 291 C LYS A 22 7.636 1.051 0.596 1.00 0.00 C ATOM 292 O LYS A 22 8.474 1.871 0.278 1.00 0.00 O ATOM 293 CB LYS A 22 8.679 0.276 2.748 1.00 0.00 C ATOM 294 CG LYS A 22 8.830 1.038 4.066 1.00 0.00 C ATOM 295 CD LYS A 22 9.985 2.033 3.950 1.00 0.00 C ATOM 296 CE LYS A 22 9.895 3.055 5.087 1.00 0.00 C ATOM 297 NZ LYS A 22 10.932 4.074 4.770 1.00 0.00 N ATOM 0 H LYS A 22 6.614 -1.202 1.463 1.00 0.00 H new ATOM 0 HA LYS A 22 6.951 1.586 2.532 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.671 -0.798 2.935 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.529 0.480 2.097 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.905 1.564 4.302 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.017 0.340 4.882 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.938 1.507 3.995 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.946 2.541 2.986 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.903 3.504 5.137 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.083 2.588 6.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.932 4.810 5.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.867 3.619 4.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.723 4.506 3.847 1.00 0.00 H new ATOM 311 N SER A 23 6.916 0.437 -0.300 1.00 0.00 N ATOM 312 CA SER A 23 7.104 0.728 -1.750 1.00 0.00 C ATOM 313 C SER A 23 5.862 0.283 -2.527 1.00 0.00 C ATOM 314 O SER A 23 5.951 -0.246 -3.618 1.00 0.00 O ATOM 315 CB SER A 23 8.323 -0.096 -2.165 1.00 0.00 C ATOM 316 OG SER A 23 7.950 -1.463 -2.272 1.00 0.00 O ATOM 0 H SER A 23 6.200 -0.259 -0.090 1.00 0.00 H new ATOM 0 HA SER A 23 7.249 1.790 -1.951 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.712 0.263 -3.118 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.121 0.019 -1.432 1.00 0.00 H new ATOM 0 HG SER A 23 8.729 -1.995 -2.540 1.00 0.00 H new ATOM 322 N CYS A 24 4.708 0.472 -1.955 1.00 0.00 N ATOM 323 CA CYS A 24 3.454 0.049 -2.614 1.00 0.00 C ATOM 324 C CYS A 24 3.037 1.075 -3.674 1.00 0.00 C ATOM 325 O CYS A 24 3.505 2.192 -3.679 1.00 0.00 O ATOM 326 CB CYS A 24 2.494 -0.028 -1.427 1.00 0.00 C ATOM 327 SG CYS A 24 1.565 1.503 -1.166 1.00 0.00 S ATOM 0 H CYS A 24 4.584 0.910 -1.042 1.00 0.00 H new ATOM 0 HA CYS A 24 3.508 -0.890 -3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.794 -0.848 -1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.059 -0.262 -0.525 1.00 0.00 H new ATOM 0 HG CYS A 24 0.333 1.332 -1.543 1.00 0.00 H new ATOM 332 N SER A 25 2.187 0.694 -4.588 1.00 0.00 N ATOM 333 CA SER A 25 1.774 1.648 -5.661 1.00 0.00 C ATOM 334 C SER A 25 0.451 2.330 -5.309 1.00 0.00 C ATOM 335 O SER A 25 -0.471 2.362 -6.100 1.00 0.00 O ATOM 336 CB SER A 25 1.609 0.786 -6.911 1.00 0.00 C ATOM 337 OG SER A 25 2.892 0.472 -7.436 1.00 0.00 O ATOM 0 H SER A 25 1.761 -0.232 -4.640 1.00 0.00 H new ATOM 0 HA SER A 25 2.506 2.444 -5.798 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.069 -0.129 -6.667 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.017 1.316 -7.657 1.00 0.00 H new ATOM 0 HG SER A 25 2.791 -0.083 -8.238 1.00 0.00 H new ATOM 343 N CYS A 26 0.345 2.875 -4.130 1.00 0.00 N ATOM 344 CA CYS A 26 -0.921 3.549 -3.738 1.00 0.00 C ATOM 345 C CYS A 26 -0.686 5.044 -3.502 1.00 0.00 C ATOM 346 O CYS A 26 0.358 5.444 -3.025 1.00 0.00 O ATOM 347 CB CYS A 26 -1.335 2.859 -2.444 1.00 0.00 C ATOM 348 SG CYS A 26 -1.683 1.119 -2.788 1.00 0.00 S ATOM 0 H CYS A 26 1.080 2.882 -3.422 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.687 3.476 -4.510 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.541 2.944 -1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.217 3.343 -2.025 1.00 0.00 H new ATOM 0 HG CYS A 26 -2.035 0.521 -1.689 1.00 0.00 H new ATOM 353 N PRO A 27 -1.680 5.819 -3.843 1.00 0.00 N ATOM 354 CA PRO A 27 -1.604 7.286 -3.671 1.00 0.00 C ATOM 355 C PRO A 27 -1.972 7.660 -2.234 1.00 0.00 C ATOM 356 O PRO A 27 -2.115 6.805 -1.382 1.00 0.00 O ATOM 357 CB PRO A 27 -2.650 7.809 -4.649 1.00 0.00 C ATOM 358 CG PRO A 27 -3.634 6.689 -4.826 1.00 0.00 C ATOM 359 CD PRO A 27 -2.957 5.399 -4.422 1.00 0.00 C ATOM 0 HA PRO A 27 -0.611 7.696 -3.855 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.139 8.702 -4.260 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -2.194 8.084 -5.600 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.520 6.861 -4.215 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.967 6.635 -5.863 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.557 4.846 -3.700 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -2.807 4.744 -5.280 1.00 0.00 H new ATOM 367 N THR A 28 -2.136 8.924 -1.955 1.00 0.00 N ATOM 368 CA THR A 28 -2.506 9.325 -0.567 1.00 0.00 C ATOM 369 C THR A 28 -4.022 9.362 -0.427 1.00 0.00 C ATOM 370 O THR A 28 -4.595 10.249 0.174 1.00 0.00 O ATOM 371 CB THR A 28 -1.895 10.710 -0.357 1.00 0.00 C ATOM 372 OG1 THR A 28 -2.031 11.085 1.006 1.00 0.00 O ATOM 373 CG2 THR A 28 -2.617 11.728 -1.242 1.00 0.00 C ATOM 0 H THR A 28 -2.031 9.690 -2.620 1.00 0.00 H new ATOM 0 HA THR A 28 -2.136 8.621 0.179 1.00 0.00 H new ATOM 0 HB THR A 28 -0.838 10.685 -0.623 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.976 11.049 1.262 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.180 12.715 -1.091 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.511 11.440 -2.288 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.674 11.755 -0.978 1.00 0.00 H new ATOM 381 N GLY A 29 -4.658 8.372 -0.960 1.00 0.00 N ATOM 382 CA GLY A 29 -6.134 8.268 -0.865 1.00 0.00 C ATOM 383 C GLY A 29 -6.463 6.809 -0.576 1.00 0.00 C ATOM 384 O GLY A 29 -7.569 6.350 -0.782 1.00 0.00 O ATOM 0 H GLY A 29 -4.210 7.611 -1.470 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.515 8.913 -0.073 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.603 8.592 -1.794 1.00 0.00 H new ATOM 388 N CYS A 30 -5.488 6.073 -0.106 1.00 0.00 N ATOM 389 CA CYS A 30 -5.708 4.631 0.192 1.00 0.00 C ATOM 390 C CYS A 30 -6.200 4.455 1.628 1.00 0.00 C ATOM 391 O CYS A 30 -5.633 3.716 2.408 1.00 0.00 O ATOM 392 CB CYS A 30 -4.334 4.000 0.008 1.00 0.00 C ATOM 393 SG CYS A 30 -4.517 2.280 -0.526 1.00 0.00 S ATOM 0 H CYS A 30 -4.545 6.413 0.084 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.463 4.176 -0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.762 4.561 -0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.776 4.043 0.943 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.458 1.916 -1.187 1.00 0.00 H new ATOM 398 N ASN A 31 -7.253 5.133 1.977 1.00 0.00 N ATOM 399 CA ASN A 31 -7.796 5.018 3.361 1.00 0.00 C ATOM 400 C ASN A 31 -8.950 4.010 3.398 1.00 0.00 C ATOM 401 O ASN A 31 -9.683 3.930 4.364 1.00 0.00 O ATOM 402 CB ASN A 31 -8.302 6.418 3.705 1.00 0.00 C ATOM 403 CG ASN A 31 -8.371 6.577 5.226 1.00 0.00 C ATOM 404 OD1 ASN A 31 -9.150 5.916 5.882 1.00 0.00 O ATOM 405 ND2 ASN A 31 -7.582 7.432 5.816 1.00 0.00 N ATOM 0 H ASN A 31 -7.766 5.766 1.363 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.045 4.668 4.069 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.638 7.171 3.280 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -9.287 6.578 3.267 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.619 7.545 6.829 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.928 7.987 5.264 1.00 0.00 H new ATOM 412 N SER A 32 -9.118 3.242 2.357 1.00 0.00 N ATOM 413 CA SER A 32 -10.226 2.243 2.339 1.00 0.00 C ATOM 414 C SER A 32 -9.661 0.831 2.160 1.00 0.00 C ATOM 415 O SER A 32 -8.467 0.616 2.237 1.00 0.00 O ATOM 416 CB SER A 32 -11.090 2.632 1.140 1.00 0.00 C ATOM 417 OG SER A 32 -12.458 2.621 1.526 1.00 0.00 O ATOM 0 H SER A 32 -8.537 3.262 1.519 1.00 0.00 H new ATOM 0 HA SER A 32 -10.796 2.241 3.268 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.809 3.622 0.780 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.926 1.936 0.318 1.00 0.00 H new ATOM 0 HG SER A 32 -13.016 2.872 0.760 1.00 0.00 H new ATOM 423 N ASP A 33 -10.507 -0.137 1.923 1.00 0.00 N ATOM 424 CA ASP A 33 -10.004 -1.530 1.742 1.00 0.00 C ATOM 425 C ASP A 33 -10.544 -2.127 0.443 1.00 0.00 C ATOM 426 O ASP A 33 -10.360 -3.294 0.162 1.00 0.00 O ATOM 427 CB ASP A 33 -10.527 -2.306 2.951 1.00 0.00 C ATOM 428 CG ASP A 33 -9.717 -3.594 3.116 1.00 0.00 C ATOM 429 OD1 ASP A 33 -9.530 -4.283 2.126 1.00 0.00 O ATOM 430 OD2 ASP A 33 -9.296 -3.867 4.228 1.00 0.00 O ATOM 0 H ASP A 33 -11.518 -0.024 1.847 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.917 -1.567 1.677 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.448 -1.696 3.851 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.583 -2.542 2.817 1.00 0.00 H new ATOM 435 N ASP A 34 -11.196 -1.335 -0.358 1.00 0.00 N ATOM 436 CA ASP A 34 -11.730 -1.862 -1.647 1.00 0.00 C ATOM 437 C ASP A 34 -11.326 -0.937 -2.781 1.00 0.00 C ATOM 438 O ASP A 34 -12.056 -0.706 -3.724 1.00 0.00 O ATOM 439 CB ASP A 34 -13.249 -1.917 -1.484 1.00 0.00 C ATOM 440 CG ASP A 34 -13.796 -0.500 -1.301 1.00 0.00 C ATOM 441 OD1 ASP A 34 -14.118 0.123 -2.300 1.00 0.00 O ATOM 442 OD2 ASP A 34 -13.885 -0.062 -0.166 1.00 0.00 O ATOM 0 H ASP A 34 -11.383 -0.348 -0.179 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.336 -2.850 -1.886 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -13.702 -2.383 -2.359 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -13.511 -2.533 -0.624 1.00 0.00 H new ATOM 447 N LYS A 35 -10.143 -0.438 -2.684 1.00 0.00 N ATOM 448 CA LYS A 35 -9.595 0.456 -3.729 1.00 0.00 C ATOM 449 C LYS A 35 -8.088 0.462 -3.577 1.00 0.00 C ATOM 450 O LYS A 35 -7.422 1.465 -3.739 1.00 0.00 O ATOM 451 CB LYS A 35 -10.193 1.835 -3.456 1.00 0.00 C ATOM 452 CG LYS A 35 -10.040 2.707 -4.702 1.00 0.00 C ATOM 453 CD LYS A 35 -10.861 3.987 -4.536 1.00 0.00 C ATOM 454 CE LYS A 35 -11.894 4.079 -5.661 1.00 0.00 C ATOM 455 NZ LYS A 35 -13.210 3.890 -4.988 1.00 0.00 N ATOM 0 H LYS A 35 -9.511 -0.614 -1.903 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.836 0.144 -4.745 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -11.246 1.741 -3.191 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.691 2.301 -2.608 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -8.990 2.954 -4.859 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.374 2.160 -5.584 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.361 3.988 -3.567 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -10.206 4.858 -4.557 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -11.843 5.043 -6.166 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.723 3.313 -6.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -13.972 3.940 -5.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.231 2.961 -4.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.347 4.637 -4.278 1.00 0.00 H new ATOM 469 N CYS A 36 -7.565 -0.672 -3.236 1.00 0.00 N ATOM 470 CA CYS A 36 -6.096 -0.796 -3.026 1.00 0.00 C ATOM 471 C CYS A 36 -5.440 -1.603 -4.150 1.00 0.00 C ATOM 472 O CYS A 36 -5.404 -2.817 -4.102 1.00 0.00 O ATOM 473 CB CYS A 36 -5.960 -1.534 -1.696 1.00 0.00 C ATOM 474 SG CYS A 36 -4.222 -1.561 -1.190 1.00 0.00 S ATOM 0 H CYS A 36 -8.094 -1.532 -3.091 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.604 0.177 -3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.564 -1.043 -0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.336 -2.552 -1.794 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.851 -0.363 -0.849 1.00 0.00 H new ATOM 479 N PRO A 37 -4.922 -0.895 -5.115 1.00 0.00 N ATOM 480 CA PRO A 37 -4.232 -1.542 -6.251 1.00 0.00 C ATOM 481 C PRO A 37 -2.777 -1.829 -5.863 1.00 0.00 C ATOM 482 O PRO A 37 -1.856 -1.550 -6.604 1.00 0.00 O ATOM 483 CB PRO A 37 -4.304 -0.492 -7.352 1.00 0.00 C ATOM 484 CG PRO A 37 -4.433 0.826 -6.645 1.00 0.00 C ATOM 485 CD PRO A 37 -4.936 0.564 -5.243 1.00 0.00 C ATOM 0 HA PRO A 37 -4.672 -2.492 -6.553 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.411 -0.516 -7.976 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.156 -0.670 -8.008 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.470 1.336 -6.614 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.123 1.478 -7.180 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.295 1.034 -4.497 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -5.939 0.965 -5.100 1.00 0.00 H new ATOM 493 N CYS A 38 -2.570 -2.370 -4.694 1.00 0.00 N ATOM 494 CA CYS A 38 -1.192 -2.666 -4.227 1.00 0.00 C ATOM 495 C CYS A 38 -0.593 -3.822 -5.023 1.00 0.00 C ATOM 496 O CYS A 38 -1.063 -4.176 -6.086 1.00 0.00 O ATOM 497 CB CYS A 38 -1.384 -3.061 -2.767 1.00 0.00 C ATOM 498 SG CYS A 38 0.067 -2.588 -1.794 1.00 0.00 S ATOM 0 H CYS A 38 -3.308 -2.622 -4.037 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.511 -1.824 -4.352 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.274 -2.576 -2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.546 -4.136 -2.692 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.255 -2.527 -0.536 1.00 0.00 H new