USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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 1 VAL N :NH3+ -118:sc= -1.42 (180deg=-1.79) USER MOD Single : A 7 LYS NZ :NH3+ -135:sc= -0.0251 (180deg=-0.289) USER MOD Single : A 8 ASN : amide:sc= -0.753 K(o=-0.75,f=-7.6!) USER MOD Single : A 10 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.11) USER MOD Single : A 20 HIS : no HE2:sc= 0.0137 K(o=0.014,f=-6.9!) USER MOD Single : A 21 SER OG : rot -115:sc= -0.299 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.540 0.538 2.195 1.00 0.00 N ATOM 2 CA VAL A 1 9.738 0.444 0.932 1.00 0.00 C ATOM 3 C VAL A 1 8.250 0.575 1.261 1.00 0.00 C ATOM 4 O VAL A 1 7.871 0.564 2.415 1.00 0.00 O ATOM 5 CB VAL A 1 10.024 -0.949 0.334 1.00 0.00 C ATOM 6 CG1 VAL A 1 11.514 -1.078 0.002 1.00 0.00 C ATOM 7 CG2 VAL A 1 9.628 -2.047 1.336 1.00 0.00 C ATOM 0 H1 VAL A 1 11.167 1.366 2.147 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.898 0.636 3.007 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.112 -0.323 2.308 1.00 0.00 H new ATOM 0 HA VAL A 1 10.003 1.235 0.230 1.00 0.00 H new ATOM 0 HB VAL A 1 9.437 -1.065 -0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 1 11.709 -2.064 -0.420 1.00 0.00 H new ATOM 0 HG12 VAL A 1 11.793 -0.312 -0.722 1.00 0.00 H new ATOM 0 HG13 VAL A 1 12.102 -0.950 0.911 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.834 -3.026 0.903 1.00 0.00 H new ATOM 0 HG22 VAL A 1 10.204 -1.927 2.254 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.565 -1.967 1.562 1.00 0.00 H new ATOM 19 N GLY A 2 7.402 0.673 0.267 1.00 0.00 N ATOM 20 CA GLY A 2 5.939 0.772 0.549 1.00 0.00 C ATOM 21 C GLY A 2 5.286 1.890 -0.273 1.00 0.00 C ATOM 22 O GLY A 2 4.074 1.956 -0.371 1.00 0.00 O ATOM 0 H GLY A 2 7.658 0.689 -0.720 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.458 -0.179 0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.783 0.961 1.611 1.00 0.00 H new ATOM 26 N GLU A 3 6.058 2.773 -0.858 1.00 0.00 N ATOM 27 CA GLU A 3 5.460 3.894 -1.660 1.00 0.00 C ATOM 28 C GLU A 3 4.452 3.377 -2.693 1.00 0.00 C ATOM 29 O GLU A 3 3.509 4.059 -3.045 1.00 0.00 O ATOM 30 CB GLU A 3 6.640 4.558 -2.366 1.00 0.00 C ATOM 31 CG GLU A 3 7.443 3.513 -3.139 1.00 0.00 C ATOM 32 CD GLU A 3 8.162 4.194 -4.295 1.00 0.00 C ATOM 33 OE1 GLU A 3 7.518 4.446 -5.298 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.335 4.465 -4.162 1.00 0.00 O ATOM 0 H GLU A 3 7.077 2.769 -0.817 1.00 0.00 H new ATOM 0 HA GLU A 3 4.913 4.585 -1.018 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.280 5.329 -3.047 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.280 5.053 -1.635 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.164 3.030 -2.480 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.781 2.733 -3.515 1.00 0.00 H new ATOM 41 N ARG A 4 4.653 2.186 -3.187 1.00 0.00 N ATOM 42 CA ARG A 4 3.721 1.619 -4.214 1.00 0.00 C ATOM 43 C ARG A 4 2.295 1.501 -3.664 1.00 0.00 C ATOM 44 O ARG A 4 1.341 1.470 -4.418 1.00 0.00 O ATOM 45 CB ARG A 4 4.251 0.219 -4.537 1.00 0.00 C ATOM 46 CG ARG A 4 5.729 0.273 -4.930 1.00 0.00 C ATOM 47 CD ARG A 4 5.991 1.404 -5.934 1.00 0.00 C ATOM 48 NE ARG A 4 6.849 0.768 -6.983 1.00 0.00 N ATOM 49 CZ ARG A 4 7.901 1.389 -7.488 1.00 0.00 C ATOM 50 NH1 ARG A 4 8.190 2.622 -7.152 1.00 0.00 N ATOM 51 NH2 ARG A 4 8.658 0.772 -8.359 1.00 0.00 N ATOM 0 H ARG A 4 5.426 1.575 -2.924 1.00 0.00 H new ATOM 0 HA ARG A 4 3.681 2.264 -5.092 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.124 -0.431 -3.671 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.670 -0.216 -5.350 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.340 0.423 -4.040 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.028 -0.681 -5.365 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.061 1.786 -6.356 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.496 2.247 -5.462 1.00 0.00 H new ATOM 0 HE ARG A 4 6.616 -0.167 -7.316 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.598 3.122 -6.488 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.007 3.082 -7.554 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.435 -0.182 -8.644 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.471 1.245 -8.753 1.00 0.00 H new ATOM 65 N CYS A 5 2.143 1.396 -2.367 1.00 0.00 N ATOM 66 CA CYS A 5 0.773 1.234 -1.797 1.00 0.00 C ATOM 67 C CYS A 5 -0.088 2.492 -1.993 1.00 0.00 C ATOM 68 O CYS A 5 -1.029 2.467 -2.758 1.00 0.00 O ATOM 69 CB CYS A 5 0.957 0.921 -0.310 1.00 0.00 C ATOM 70 SG CYS A 5 -0.678 0.609 0.414 1.00 0.00 S ATOM 0 H CYS A 5 2.901 1.415 -1.685 1.00 0.00 H new ATOM 0 HA CYS A 5 0.242 0.432 -2.310 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.601 0.051 -0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.443 1.755 0.196 1.00 0.00 H new ATOM 75 N CYS A 6 0.194 3.581 -1.309 1.00 0.00 N ATOM 76 CA CYS A 6 -0.671 4.801 -1.480 1.00 0.00 C ATOM 77 C CYS A 6 -0.770 5.189 -2.962 1.00 0.00 C ATOM 78 O CYS A 6 -1.818 5.590 -3.437 1.00 0.00 O ATOM 79 CB CYS A 6 -0.015 5.941 -0.692 1.00 0.00 C ATOM 80 SG CYS A 6 0.342 5.439 1.006 1.00 0.00 S ATOM 0 H CYS A 6 0.969 3.679 -0.653 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.679 4.601 -1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.908 6.244 -1.186 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.674 6.809 -0.687 1.00 0.00 H new ATOM 85 N LYS A 7 0.310 5.066 -3.697 1.00 0.00 N ATOM 86 CA LYS A 7 0.280 5.421 -5.153 1.00 0.00 C ATOM 87 C LYS A 7 -0.776 4.595 -5.886 1.00 0.00 C ATOM 88 O LYS A 7 -1.491 5.090 -6.738 1.00 0.00 O ATOM 89 CB LYS A 7 1.670 5.061 -5.695 1.00 0.00 C ATOM 90 CG LYS A 7 2.449 6.335 -6.026 1.00 0.00 C ATOM 91 CD LYS A 7 3.893 6.204 -5.533 1.00 0.00 C ATOM 92 CE LYS A 7 4.758 5.584 -6.638 1.00 0.00 C ATOM 93 NZ LYS A 7 5.020 6.695 -7.601 1.00 0.00 N ATOM 0 H LYS A 7 1.211 4.735 -3.352 1.00 0.00 H new ATOM 0 HA LYS A 7 0.036 6.474 -5.297 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.216 4.473 -4.957 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.572 4.442 -6.587 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.437 6.510 -7.102 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.972 7.196 -5.557 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.284 7.183 -5.257 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.928 5.583 -4.638 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.689 5.186 -6.233 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.242 4.756 -7.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.881 6.352 -8.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.363 7.479 -7.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.999 7.028 -7.489 1.00 0.00 H new ATOM 107 N ASN A 8 -0.849 3.335 -5.582 1.00 0.00 N ATOM 108 CA ASN A 8 -1.824 2.442 -6.278 1.00 0.00 C ATOM 109 C ASN A 8 -3.135 2.313 -5.498 1.00 0.00 C ATOM 110 O ASN A 8 -4.164 1.985 -6.059 1.00 0.00 O ATOM 111 CB ASN A 8 -1.109 1.095 -6.359 1.00 0.00 C ATOM 112 CG ASN A 8 -0.355 1.007 -7.677 1.00 0.00 C ATOM 113 OD1 ASN A 8 -0.950 1.039 -8.735 1.00 0.00 O ATOM 114 ND2 ASN A 8 0.934 0.898 -7.660 1.00 0.00 N ATOM 0 H ASN A 8 -0.273 2.876 -4.876 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.104 2.833 -7.256 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.418 0.986 -5.523 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.831 0.282 -6.284 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.452 0.839 -8.536 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.432 0.871 -6.770 1.00 0.00 H new ATOM 121 N GLY A 9 -3.111 2.552 -4.215 1.00 0.00 N ATOM 122 CA GLY A 9 -4.360 2.431 -3.404 1.00 0.00 C ATOM 123 C GLY A 9 -4.929 1.023 -3.574 1.00 0.00 C ATOM 124 O GLY A 9 -4.338 0.054 -3.134 1.00 0.00 O ATOM 0 H GLY A 9 -2.280 2.826 -3.691 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.147 2.627 -2.353 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.091 3.174 -3.725 1.00 0.00 H new ATOM 128 N LYS A 10 -6.059 0.902 -4.229 1.00 0.00 N ATOM 129 CA LYS A 10 -6.659 -0.450 -4.453 1.00 0.00 C ATOM 130 C LYS A 10 -5.660 -1.348 -5.188 1.00 0.00 C ATOM 131 O LYS A 10 -5.649 -2.552 -5.013 1.00 0.00 O ATOM 132 CB LYS A 10 -7.899 -0.216 -5.323 1.00 0.00 C ATOM 133 CG LYS A 10 -9.038 0.335 -4.461 1.00 0.00 C ATOM 134 CD LYS A 10 -9.854 1.338 -5.280 1.00 0.00 C ATOM 135 CE LYS A 10 -11.266 0.787 -5.525 1.00 0.00 C ATOM 136 NZ LYS A 10 -11.089 -0.366 -6.457 1.00 0.00 N ATOM 0 H LYS A 10 -6.591 1.681 -4.618 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.915 -0.941 -3.514 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.665 0.484 -6.125 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.206 -1.150 -5.794 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.678 -0.479 -4.120 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.635 0.818 -3.571 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.912 2.290 -4.752 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.359 1.531 -6.232 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.730 0.469 -4.592 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.914 1.548 -5.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.009 -0.627 -6.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.436 -0.098 -7.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.698 -1.177 -5.936 1.00 0.00 H new ATOM 150 N ARG A 11 -4.814 -0.764 -6.000 1.00 0.00 N ATOM 151 CA ARG A 11 -3.801 -1.567 -6.746 1.00 0.00 C ATOM 152 C ARG A 11 -2.637 -1.953 -5.831 1.00 0.00 C ATOM 153 O ARG A 11 -1.879 -2.857 -6.124 1.00 0.00 O ATOM 154 CB ARG A 11 -3.307 -0.651 -7.869 1.00 0.00 C ATOM 155 CG ARG A 11 -4.454 -0.333 -8.824 1.00 0.00 C ATOM 156 CD ARG A 11 -4.080 0.883 -9.679 1.00 0.00 C ATOM 157 NE ARG A 11 -3.815 0.339 -11.045 1.00 0.00 N ATOM 158 CZ ARG A 11 -2.800 0.773 -11.771 1.00 0.00 C ATOM 159 NH1 ARG A 11 -1.951 1.660 -11.298 1.00 0.00 N ATOM 160 NH2 ARG A 11 -2.631 0.301 -12.978 1.00 0.00 N ATOM 0 H ARG A 11 -4.783 0.240 -6.178 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.226 -2.495 -7.129 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.907 0.271 -7.448 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.494 -1.133 -8.412 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.659 -1.192 -9.463 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.365 -0.130 -8.261 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.888 1.614 -9.697 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.201 1.389 -9.280 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.429 -0.381 -11.424 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.070 2.026 -10.353 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.174 1.981 -11.876 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.279 -0.394 -13.349 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.851 0.628 -13.549 1.00 0.00 H new ATOM 174 N GLY A 12 -2.488 -1.265 -4.737 1.00 0.00 N ATOM 175 CA GLY A 12 -1.372 -1.569 -3.802 1.00 0.00 C ATOM 176 C GLY A 12 -1.925 -2.005 -2.440 1.00 0.00 C ATOM 177 O GLY A 12 -1.252 -1.909 -1.433 1.00 0.00 O ATOM 0 H GLY A 12 -3.096 -0.499 -4.448 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.745 -2.358 -4.217 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.740 -0.689 -3.681 1.00 0.00 H new ATOM 181 N CYS A 13 -3.138 -2.488 -2.385 1.00 0.00 N ATOM 182 CA CYS A 13 -3.699 -2.930 -1.080 1.00 0.00 C ATOM 183 C CYS A 13 -3.566 -4.444 -0.971 1.00 0.00 C ATOM 184 O CYS A 13 -4.477 -5.194 -1.270 1.00 0.00 O ATOM 185 CB CYS A 13 -5.163 -2.502 -1.100 1.00 0.00 C ATOM 186 SG CYS A 13 -5.750 -2.240 0.595 1.00 0.00 S ATOM 0 H CYS A 13 -3.761 -2.594 -3.186 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.182 -2.496 -0.225 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.275 -1.585 -1.679 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.768 -3.265 -1.590 1.00 0.00 H new ATOM 191 N GLY A 14 -2.426 -4.896 -0.554 1.00 0.00 N ATOM 192 CA GLY A 14 -2.198 -6.361 -0.420 1.00 0.00 C ATOM 193 C GLY A 14 -1.240 -6.615 0.741 1.00 0.00 C ATOM 194 O GLY A 14 -0.800 -5.687 1.402 1.00 0.00 O ATOM 0 H GLY A 14 -1.631 -4.311 -0.296 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.144 -6.874 -0.246 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.783 -6.763 -1.344 1.00 0.00 H new ATOM 198 N ARG A 15 -0.932 -7.864 1.009 1.00 0.00 N ATOM 199 CA ARG A 15 -0.013 -8.195 2.150 1.00 0.00 C ATOM 200 C ARG A 15 1.250 -7.327 2.120 1.00 0.00 C ATOM 201 O ARG A 15 1.704 -6.857 3.149 1.00 0.00 O ATOM 202 CB ARG A 15 0.346 -9.686 2.004 1.00 0.00 C ATOM 203 CG ARG A 15 0.843 -10.001 0.586 1.00 0.00 C ATOM 204 CD ARG A 15 0.832 -11.524 0.372 1.00 0.00 C ATOM 205 NE ARG A 15 1.659 -12.089 1.489 1.00 0.00 N ATOM 206 CZ ARG A 15 2.970 -12.180 1.387 1.00 0.00 C ATOM 207 NH1 ARG A 15 3.584 -11.788 0.291 1.00 0.00 N ATOM 208 NH2 ARG A 15 3.663 -12.671 2.386 1.00 0.00 N ATOM 0 H ARG A 15 -1.277 -8.669 0.487 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.499 -7.997 3.105 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.116 -9.950 2.729 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.528 -10.297 2.230 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.206 -9.514 -0.152 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.851 -9.609 0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.184 -11.917 0.398 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.251 -11.787 -0.599 1.00 0.00 H new ATOM 0 HE ARG A 15 1.199 -12.408 2.342 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.045 -11.410 -0.488 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.599 -11.862 0.221 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.187 -12.979 3.234 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.678 -12.745 2.315 1.00 0.00 H new ATOM 222 N TRP A 16 1.817 -7.100 0.960 1.00 0.00 N ATOM 223 CA TRP A 16 3.049 -6.244 0.884 1.00 0.00 C ATOM 224 C TRP A 16 2.766 -4.891 1.516 1.00 0.00 C ATOM 225 O TRP A 16 3.373 -4.529 2.496 1.00 0.00 O ATOM 226 CB TRP A 16 3.343 -6.068 -0.602 1.00 0.00 C ATOM 227 CG TRP A 16 4.693 -5.449 -0.780 1.00 0.00 C ATOM 228 CD1 TRP A 16 5.854 -6.136 -0.805 1.00 0.00 C ATOM 229 CD2 TRP A 16 5.042 -4.048 -0.963 1.00 0.00 C ATOM 230 NE1 TRP A 16 6.890 -5.252 -0.997 1.00 0.00 N ATOM 231 CE2 TRP A 16 6.445 -3.954 -1.101 1.00 0.00 C ATOM 232 CE3 TRP A 16 4.289 -2.861 -1.026 1.00 0.00 C ATOM 233 CZ2 TRP A 16 7.079 -2.726 -1.300 1.00 0.00 C ATOM 234 CZ3 TRP A 16 4.923 -1.630 -1.223 1.00 0.00 C ATOM 235 CH2 TRP A 16 6.313 -1.563 -1.364 1.00 0.00 C ATOM 0 H TRP A 16 1.486 -7.466 0.067 1.00 0.00 H new ATOM 0 HA TRP A 16 3.891 -6.695 1.410 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.306 -7.033 -1.107 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.581 -5.439 -1.061 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.954 -7.206 -0.693 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.871 -5.526 -1.055 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.215 -2.901 -0.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.153 -2.678 -1.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.335 -0.725 -1.267 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.794 -0.609 -1.523 1.00 0.00 H new ATOM 246 N CYS A 17 1.834 -4.147 0.987 1.00 0.00 N ATOM 247 CA CYS A 17 1.521 -2.826 1.596 1.00 0.00 C ATOM 248 C CYS A 17 1.060 -3.041 3.032 1.00 0.00 C ATOM 249 O CYS A 17 1.486 -2.365 3.939 1.00 0.00 O ATOM 250 CB CYS A 17 0.386 -2.231 0.764 1.00 0.00 C ATOM 251 SG CYS A 17 -0.419 -0.913 1.714 1.00 0.00 S ATOM 0 H CYS A 17 1.281 -4.394 0.167 1.00 0.00 H new ATOM 0 HA CYS A 17 2.386 -2.163 1.608 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.775 -1.834 -0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.337 -3.005 0.507 1.00 0.00 H new ATOM 256 N ARG A 18 0.192 -3.994 3.242 1.00 0.00 N ATOM 257 CA ARG A 18 -0.298 -4.266 4.627 1.00 0.00 C ATOM 258 C ARG A 18 0.885 -4.303 5.606 1.00 0.00 C ATOM 259 O ARG A 18 0.818 -3.770 6.701 1.00 0.00 O ATOM 260 CB ARG A 18 -0.976 -5.642 4.559 1.00 0.00 C ATOM 261 CG ARG A 18 -2.371 -5.549 5.176 1.00 0.00 C ATOM 262 CD ARG A 18 -3.192 -6.778 4.769 1.00 0.00 C ATOM 263 NE ARG A 18 -3.670 -6.498 3.375 1.00 0.00 N ATOM 264 CZ ARG A 18 -4.770 -5.806 3.157 1.00 0.00 C ATOM 265 NH1 ARG A 18 -5.434 -5.283 4.159 1.00 0.00 N ATOM 266 NH2 ARG A 18 -5.195 -5.633 1.927 1.00 0.00 N ATOM 0 H ARG A 18 -0.199 -4.595 2.517 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.984 -3.494 4.976 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.045 -5.975 3.523 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.378 -6.381 5.092 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.297 -5.491 6.262 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.869 -4.639 4.841 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.586 -7.683 4.801 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.031 -6.932 5.448 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.134 -6.850 2.582 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.100 -5.411 5.114 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.285 -4.748 3.983 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.674 -6.033 1.147 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.046 -5.098 1.752 1.00 0.00 H new ATOM 280 N ASP A 19 1.968 -4.930 5.216 1.00 0.00 N ATOM 281 CA ASP A 19 3.163 -5.022 6.114 1.00 0.00 C ATOM 282 C ASP A 19 4.207 -3.938 5.796 1.00 0.00 C ATOM 283 O ASP A 19 4.895 -3.462 6.678 1.00 0.00 O ATOM 284 CB ASP A 19 3.771 -6.401 5.832 1.00 0.00 C ATOM 285 CG ASP A 19 4.474 -6.943 7.081 1.00 0.00 C ATOM 286 OD1 ASP A 19 4.630 -6.203 8.033 1.00 0.00 O ATOM 287 OD2 ASP A 19 4.843 -8.100 7.066 1.00 0.00 O ATOM 0 H ASP A 19 2.077 -5.385 4.309 1.00 0.00 H new ATOM 0 HA ASP A 19 2.871 -4.882 7.155 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.989 -7.093 5.519 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.482 -6.330 5.009 1.00 0.00 H new ATOM 292 N HIS A 20 4.362 -3.590 4.545 1.00 0.00 N ATOM 293 CA HIS A 20 5.404 -2.582 4.147 1.00 0.00 C ATOM 294 C HIS A 20 4.811 -1.179 3.936 1.00 0.00 C ATOM 295 O HIS A 20 5.511 -0.283 3.509 1.00 0.00 O ATOM 296 CB HIS A 20 5.947 -3.082 2.796 1.00 0.00 C ATOM 297 CG HIS A 20 6.522 -4.467 2.933 1.00 0.00 C ATOM 298 ND1 HIS A 20 5.726 -5.596 3.012 1.00 0.00 N ATOM 299 CD2 HIS A 20 7.812 -4.918 2.988 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.538 -6.660 3.115 1.00 0.00 C ATOM 301 NE2 HIS A 20 7.825 -6.299 3.106 1.00 0.00 N ATOM 0 H HIS A 20 3.809 -3.961 3.772 1.00 0.00 H new ATOM 0 HA HIS A 20 6.160 -2.496 4.928 1.00 0.00 H new ATOM 0 HB2 HIS A 20 5.147 -3.087 2.056 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.714 -2.399 2.431 1.00 0.00 H new ATOM 0 HD1 HIS A 20 4.706 -5.616 2.995 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.690 -4.291 2.946 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.194 -7.681 3.195 1.00 0.00 H new ATOM 309 N SER A 21 3.540 -0.973 4.174 1.00 0.00 N ATOM 310 CA SER A 21 2.955 0.374 3.919 1.00 0.00 C ATOM 311 C SER A 21 1.823 0.717 4.893 1.00 0.00 C ATOM 312 O SER A 21 0.809 0.044 4.941 1.00 0.00 O ATOM 313 CB SER A 21 2.376 0.257 2.510 1.00 0.00 C ATOM 314 OG SER A 21 3.420 0.291 1.552 1.00 0.00 O ATOM 0 H SER A 21 2.889 -1.673 4.530 1.00 0.00 H new ATOM 0 HA SER A 21 3.705 1.156 4.038 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.814 -0.672 2.415 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.676 1.073 2.327 1.00 0.00 H new ATOM 0 HG SER A 21 3.334 1.098 1.003 1.00 0.00 H new ATOM 320 N ARG A 22 1.942 1.797 5.617 1.00 0.00 N ATOM 321 CA ARG A 22 0.822 2.209 6.519 1.00 0.00 C ATOM 322 C ARG A 22 -0.220 2.921 5.645 1.00 0.00 C ATOM 323 O ARG A 22 -0.508 4.093 5.818 1.00 0.00 O ATOM 324 CB ARG A 22 1.439 3.177 7.544 1.00 0.00 C ATOM 325 CG ARG A 22 2.487 2.456 8.393 1.00 0.00 C ATOM 326 CD ARG A 22 1.858 1.237 9.080 1.00 0.00 C ATOM 327 NE ARG A 22 2.509 0.055 8.443 1.00 0.00 N ATOM 328 CZ ARG A 22 1.838 -1.059 8.223 1.00 0.00 C ATOM 329 NH1 ARG A 22 0.574 -1.169 8.567 1.00 0.00 N ATOM 330 NH2 ARG A 22 2.442 -2.072 7.666 1.00 0.00 N ATOM 0 H ARG A 22 2.758 2.409 5.625 1.00 0.00 H new ATOM 0 HA ARG A 22 0.343 1.377 7.034 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.897 4.020 7.027 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.658 3.583 8.186 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.321 2.140 7.766 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.892 3.137 9.142 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.037 1.254 10.155 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.778 1.217 8.937 1.00 0.00 H new ATOM 0 HE ARG A 22 3.491 0.110 8.173 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.096 -0.385 9.012 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.071 -2.038 8.389 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.425 -1.999 7.404 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.931 -2.938 7.492 1.00 0.00 H new ATOM 344 N CYS A 23 -0.738 2.224 4.664 1.00 0.00 N ATOM 345 CA CYS A 23 -1.716 2.847 3.722 1.00 0.00 C ATOM 346 C CYS A 23 -2.808 1.834 3.319 1.00 0.00 C ATOM 347 O CYS A 23 -3.662 2.136 2.504 1.00 0.00 O ATOM 348 CB CYS A 23 -0.846 3.201 2.512 1.00 0.00 C ATOM 349 SG CYS A 23 -1.405 4.708 1.704 1.00 0.00 S ATOM 0 H CYS A 23 -0.524 1.245 4.475 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.239 3.703 4.149 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.189 3.323 2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.864 2.378 1.798 1.00 0.00 H new ATOM 354 N CYS A 24 -2.794 0.637 3.864 1.00 0.00 N ATOM 355 CA CYS A 24 -3.832 -0.376 3.492 1.00 0.00 C ATOM 356 C CYS A 24 -3.650 -1.643 4.340 1.00 0.00 C ATOM 357 O CYS A 24 -3.451 -2.723 3.816 1.00 0.00 O ATOM 358 CB CYS A 24 -3.590 -0.684 2.007 1.00 0.00 C ATOM 359 SG CYS A 24 -5.105 -0.385 1.067 1.00 0.00 S ATOM 0 H CYS A 24 -2.108 0.320 4.549 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.844 -0.011 3.666 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.783 -0.060 1.623 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.275 -1.721 1.887 1.00 0.00 H new HETATM 364 N NH2 A 25 -3.695 -1.559 5.639 1.00 0.00 N TER 367 NH2 A 25