USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 239 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 1 CYS N :NH3+ -111:sc= 0.178 (180deg=0.0135) USER MOD Single : A 6 GLN : amide:sc= -1.13 X(o=-1.1,f=-1.6) USER MOD Single : A 10 ASN : amide:sc= -0.0111 X(o=-0.011,f=0.34) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -1.53 K(o=-1.5,f=-7.8!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.070 -1.725 -3.252 1.00 0.00 N ATOM 2 CA CYS A 1 -8.811 -2.144 -2.658 1.00 0.00 C ATOM 3 C CYS A 1 -7.830 -2.378 -3.782 1.00 0.00 C ATOM 4 O CYS A 1 -8.242 -2.659 -4.909 1.00 0.00 O ATOM 5 CB CYS A 1 -9.015 -3.430 -1.852 1.00 0.00 C ATOM 6 SG CYS A 1 -9.598 -4.862 -2.829 1.00 0.00 S ATOM 0 H1 CYS A 1 -10.246 -0.726 -3.023 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.022 -1.840 -4.284 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.843 -2.309 -2.874 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.433 -1.379 -1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.073 -3.695 -1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.734 -3.234 -1.057 1.00 0.00 H new ATOM 13 N VAL A 2 -6.559 -2.244 -3.520 1.00 0.00 N ATOM 14 CA VAL A 2 -5.575 -2.420 -4.564 1.00 0.00 C ATOM 15 C VAL A 2 -4.798 -3.703 -4.344 1.00 0.00 C ATOM 16 O VAL A 2 -4.858 -4.300 -3.260 1.00 0.00 O ATOM 17 CB VAL A 2 -4.622 -1.201 -4.685 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.410 0.072 -4.916 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.749 -1.051 -3.470 1.00 0.00 C ATOM 0 H VAL A 2 -6.178 -2.015 -2.602 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.110 -2.493 -5.511 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.974 -1.382 -5.543 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.724 0.915 -4.998 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.985 -0.018 -5.837 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.089 0.237 -4.079 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.097 -0.186 -3.595 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.374 -0.910 -2.588 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.142 -1.948 -3.345 1.00 0.00 H new ATOM 29 N LEU A 3 -4.105 -4.143 -5.369 1.00 0.00 N ATOM 30 CA LEU A 3 -3.362 -5.383 -5.293 1.00 0.00 C ATOM 31 C LEU A 3 -1.875 -5.081 -5.114 1.00 0.00 C ATOM 32 O LEU A 3 -1.490 -3.910 -5.083 1.00 0.00 O ATOM 33 CB LEU A 3 -3.572 -6.222 -6.555 1.00 0.00 C ATOM 34 CG LEU A 3 -5.021 -6.450 -7.016 1.00 0.00 C ATOM 35 CD1 LEU A 3 -5.039 -7.208 -8.332 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.820 -7.207 -5.969 1.00 0.00 C ATOM 0 H LEU A 3 -4.039 -3.662 -6.266 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.725 -5.952 -4.437 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.029 -5.745 -7.371 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.112 -7.197 -6.393 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.486 -5.474 -7.157 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.070 -7.363 -8.648 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.510 -6.632 -9.091 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.550 -8.173 -8.203 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.840 -7.352 -6.325 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.357 -8.177 -5.789 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.837 -6.635 -5.041 1.00 0.00 H new ATOM 48 N ILE A 4 -1.044 -6.108 -5.029 1.00 0.00 N ATOM 49 CA ILE A 4 0.395 -5.912 -4.824 1.00 0.00 C ATOM 50 C ILE A 4 1.060 -5.151 -5.981 1.00 0.00 C ATOM 51 O ILE A 4 0.766 -5.383 -7.157 1.00 0.00 O ATOM 52 CB ILE A 4 1.156 -7.233 -4.551 1.00 0.00 C ATOM 53 CG1 ILE A 4 0.956 -8.247 -5.690 1.00 0.00 C ATOM 54 CG2 ILE A 4 0.736 -7.823 -3.215 1.00 0.00 C ATOM 55 CD1 ILE A 4 1.740 -9.527 -5.506 1.00 0.00 C ATOM 0 H ILE A 4 -1.333 -7.084 -5.098 1.00 0.00 H new ATOM 0 HA ILE A 4 0.466 -5.297 -3.927 1.00 0.00 H new ATOM 0 HB ILE A 4 2.220 -7.002 -4.506 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.104 -8.488 -5.768 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.248 -7.784 -6.633 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.281 -8.751 -3.040 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.960 -7.114 -2.418 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.335 -8.028 -3.228 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.550 -10.194 -6.347 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.805 -9.298 -5.458 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.431 -10.013 -4.580 1.00 0.00 H new ATOM 67 N GLY A 5 1.901 -4.205 -5.629 1.00 0.00 N ATOM 68 CA GLY A 5 2.608 -3.401 -6.605 1.00 0.00 C ATOM 69 C GLY A 5 1.837 -2.157 -6.978 1.00 0.00 C ATOM 70 O GLY A 5 2.381 -1.229 -7.579 1.00 0.00 O ATOM 0 H GLY A 5 2.115 -3.970 -4.660 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.582 -3.118 -6.205 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.792 -3.996 -7.500 1.00 0.00 H new ATOM 74 N GLN A 6 0.586 -2.123 -6.591 1.00 0.00 N ATOM 75 CA GLN A 6 -0.265 -0.995 -6.840 1.00 0.00 C ATOM 76 C GLN A 6 -0.194 -0.066 -5.658 1.00 0.00 C ATOM 77 O GLN A 6 0.087 -0.495 -4.526 1.00 0.00 O ATOM 78 CB GLN A 6 -1.689 -1.453 -7.068 1.00 0.00 C ATOM 79 CG GLN A 6 -1.851 -2.334 -8.291 1.00 0.00 C ATOM 80 CD GLN A 6 -3.258 -2.843 -8.454 1.00 0.00 C ATOM 81 OE1 GLN A 6 -4.226 -2.195 -8.039 1.00 0.00 O ATOM 82 NE2 GLN A 6 -3.399 -3.998 -9.041 1.00 0.00 N ATOM 0 H GLN A 6 0.130 -2.886 -6.090 1.00 0.00 H new ATOM 0 HA GLN A 6 0.069 -0.472 -7.736 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.032 -1.998 -6.189 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.332 -0.579 -7.172 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.567 -1.771 -9.180 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.168 -3.181 -8.218 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.578 -4.506 -9.371 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.330 -4.394 -9.170 1.00 0.00 H new ATOM 91 N ARG A 7 -0.456 1.180 -5.913 1.00 0.00 N ATOM 92 CA ARG A 7 -0.311 2.215 -4.929 1.00 0.00 C ATOM 93 C ARG A 7 -1.543 2.353 -4.091 1.00 0.00 C ATOM 94 O ARG A 7 -2.671 2.220 -4.578 1.00 0.00 O ATOM 95 CB ARG A 7 0.018 3.529 -5.605 1.00 0.00 C ATOM 96 CG ARG A 7 1.357 3.521 -6.297 1.00 0.00 C ATOM 97 CD ARG A 7 1.516 4.731 -7.191 1.00 0.00 C ATOM 98 NE ARG A 7 0.501 4.741 -8.253 1.00 0.00 N ATOM 99 CZ ARG A 7 0.176 5.796 -9.001 1.00 0.00 C ATOM 100 NH1 ARG A 7 0.799 6.963 -8.836 1.00 0.00 N ATOM 101 NH2 ARG A 7 -0.775 5.678 -9.920 1.00 0.00 N ATOM 0 H ARG A 7 -0.781 1.513 -6.821 1.00 0.00 H new ATOM 0 HA ARG A 7 0.509 1.938 -4.266 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.759 3.760 -6.334 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.005 4.326 -4.862 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.154 3.507 -5.553 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.458 2.612 -6.889 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.433 5.640 -6.596 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.511 4.731 -7.635 1.00 0.00 H new ATOM 0 HE ARG A 7 0.004 3.869 -8.433 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.532 7.055 -8.132 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.543 7.764 -9.413 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.251 4.785 -10.050 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.030 6.480 -10.496 1.00 0.00 H new ATOM 115 N CYS A 8 -1.321 2.629 -2.863 1.00 0.00 N ATOM 116 CA CYS A 8 -2.356 2.754 -1.891 1.00 0.00 C ATOM 117 C CYS A 8 -1.967 3.843 -0.919 1.00 0.00 C ATOM 118 O CYS A 8 -0.874 4.413 -1.027 1.00 0.00 O ATOM 119 CB CYS A 8 -2.518 1.431 -1.159 1.00 0.00 C ATOM 120 SG CYS A 8 -1.026 0.848 -0.311 1.00 0.00 S ATOM 0 H CYS A 8 -0.385 2.781 -2.486 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.302 3.009 -2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.320 1.532 -0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.833 0.672 -1.874 1.00 0.00 H new ATOM 125 N ASP A 9 -2.827 4.159 0.003 1.00 0.00 N ATOM 126 CA ASP A 9 -2.525 5.184 0.970 1.00 0.00 C ATOM 127 C ASP A 9 -2.816 4.647 2.356 1.00 0.00 C ATOM 128 O ASP A 9 -3.923 4.198 2.628 1.00 0.00 O ATOM 129 CB ASP A 9 -3.373 6.424 0.703 1.00 0.00 C ATOM 130 CG ASP A 9 -2.899 7.621 1.473 1.00 0.00 C ATOM 131 OD1 ASP A 9 -3.143 7.707 2.692 1.00 0.00 O ATOM 132 OD2 ASP A 9 -2.237 8.494 0.870 1.00 0.00 O ATOM 0 H ASP A 9 -3.744 3.725 0.110 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.474 5.462 0.894 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.354 6.651 -0.363 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.410 6.214 0.966 1.00 0.00 H new ATOM 137 N ASN A 10 -1.819 4.686 3.222 1.00 0.00 N ATOM 138 CA ASN A 10 -1.947 4.151 4.592 1.00 0.00 C ATOM 139 C ASN A 10 -2.873 4.978 5.456 1.00 0.00 C ATOM 140 O ASN A 10 -3.483 4.454 6.398 1.00 0.00 O ATOM 141 CB ASN A 10 -0.581 4.042 5.308 1.00 0.00 C ATOM 142 CG ASN A 10 0.272 2.861 4.876 1.00 0.00 C ATOM 143 OD1 ASN A 10 0.171 1.777 5.446 1.00 0.00 O ATOM 144 ND2 ASN A 10 1.133 3.057 3.907 1.00 0.00 N ATOM 0 H ASN A 10 -0.903 5.082 3.012 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.372 3.155 4.466 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.021 4.960 5.133 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.754 3.974 6.382 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.744 2.298 3.606 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.192 3.969 3.454 1.00 0.00 H new ATOM 151 N ASP A 11 -2.981 6.250 5.157 1.00 0.00 N ATOM 152 CA ASP A 11 -3.769 7.154 5.976 1.00 0.00 C ATOM 153 C ASP A 11 -5.194 7.258 5.481 1.00 0.00 C ATOM 154 O ASP A 11 -6.132 6.955 6.212 1.00 0.00 O ATOM 155 CB ASP A 11 -3.139 8.558 6.025 1.00 0.00 C ATOM 156 CG ASP A 11 -3.906 9.521 6.921 1.00 0.00 C ATOM 157 OD1 ASP A 11 -4.837 10.184 6.458 1.00 0.00 O ATOM 158 OD2 ASP A 11 -3.576 9.631 8.126 1.00 0.00 O ATOM 0 H ASP A 11 -2.534 6.688 4.352 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.780 6.735 6.982 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.112 8.478 6.382 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.095 8.966 5.015 1.00 0.00 H new ATOM 163 N ARG A 12 -5.352 7.640 4.236 1.00 0.00 N ATOM 164 CA ARG A 12 -6.674 7.938 3.690 1.00 0.00 C ATOM 165 C ARG A 12 -7.275 6.767 2.936 1.00 0.00 C ATOM 166 O ARG A 12 -8.482 6.728 2.706 1.00 0.00 O ATOM 167 CB ARG A 12 -6.612 9.135 2.741 1.00 0.00 C ATOM 168 CG ARG A 12 -6.045 10.405 3.340 1.00 0.00 C ATOM 169 CD ARG A 12 -6.042 11.515 2.311 1.00 0.00 C ATOM 170 NE ARG A 12 -5.445 12.755 2.806 1.00 0.00 N ATOM 171 CZ ARG A 12 -5.075 13.781 2.026 1.00 0.00 C ATOM 172 NH1 ARG A 12 -5.315 13.744 0.711 1.00 0.00 N ATOM 173 NH2 ARG A 12 -4.472 14.844 2.560 1.00 0.00 N ATOM 0 H ARG A 12 -4.585 7.755 3.573 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.308 8.161 4.549 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.010 8.861 1.875 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.618 9.342 2.377 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.637 10.703 4.205 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.030 10.226 3.695 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.495 11.183 1.429 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.066 11.713 1.996 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.300 12.845 3.812 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.780 12.935 0.300 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.033 14.525 0.119 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.292 14.877 3.563 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.191 15.623 1.965 1.00 0.00 H new ATOM 187 N GLY A 13 -6.450 5.831 2.549 1.00 0.00 N ATOM 188 CA GLY A 13 -6.922 4.749 1.730 1.00 0.00 C ATOM 189 C GLY A 13 -6.832 5.133 0.257 1.00 0.00 C ATOM 190 O GLY A 13 -6.505 6.282 -0.050 1.00 0.00 O ATOM 0 H GLY A 13 -5.458 5.796 2.785 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.329 3.854 1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.953 4.508 1.989 1.00 0.00 H new ATOM 194 N PRO A 14 -7.088 4.222 -0.689 1.00 0.00 N ATOM 195 CA PRO A 14 -7.451 2.829 -0.403 1.00 0.00 C ATOM 196 C PRO A 14 -6.229 2.022 0.025 1.00 0.00 C ATOM 197 O PRO A 14 -5.106 2.522 -0.013 1.00 0.00 O ATOM 198 CB PRO A 14 -7.946 2.328 -1.763 1.00 0.00 C ATOM 199 CG PRO A 14 -7.173 3.124 -2.749 1.00 0.00 C ATOM 200 CD PRO A 14 -7.025 4.486 -2.140 1.00 0.00 C ATOM 0 HA PRO A 14 -8.179 2.736 0.403 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.765 1.260 -1.884 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.019 2.484 -1.878 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.200 2.672 -2.941 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.694 3.177 -3.705 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.081 4.952 -2.423 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -7.821 5.158 -2.461 1.00 0.00 H new ATOM 208 N ARG A 15 -6.447 0.805 0.440 1.00 0.00 N ATOM 209 CA ARG A 15 -5.375 -0.066 0.840 1.00 0.00 C ATOM 210 C ARG A 15 -5.451 -1.379 0.087 1.00 0.00 C ATOM 211 O ARG A 15 -6.273 -1.526 -0.838 1.00 0.00 O ATOM 212 CB ARG A 15 -5.352 -0.302 2.359 1.00 0.00 C ATOM 213 CG ARG A 15 -5.069 0.939 3.199 1.00 0.00 C ATOM 214 CD ARG A 15 -4.994 0.588 4.678 1.00 0.00 C ATOM 215 NE ARG A 15 -6.234 -0.040 5.147 1.00 0.00 N ATOM 216 CZ ARG A 15 -6.347 -0.859 6.203 1.00 0.00 C ATOM 217 NH1 ARG A 15 -5.284 -1.153 6.950 1.00 0.00 N ATOM 218 NH2 ARG A 15 -7.526 -1.392 6.495 1.00 0.00 N ATOM 0 H ARG A 15 -7.375 0.387 0.511 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.439 0.431 0.585 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.314 -0.716 2.662 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.596 -1.055 2.583 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.130 1.392 2.881 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.852 1.680 3.036 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.156 -0.087 4.850 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.801 1.491 5.258 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.085 0.164 4.624 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.374 -0.754 6.721 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.380 -1.777 7.751 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.339 -1.178 5.918 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.619 -2.016 7.297 1.00 0.00 H new ATOM 232 N CYS A 16 -4.610 -2.293 0.450 1.00 0.00 N ATOM 233 CA CYS A 16 -4.518 -3.603 -0.165 1.00 0.00 C ATOM 234 C CYS A 16 -5.775 -4.421 0.072 1.00 0.00 C ATOM 235 O CYS A 16 -6.446 -4.274 1.095 1.00 0.00 O ATOM 236 CB CYS A 16 -3.353 -4.329 0.473 1.00 0.00 C ATOM 237 SG CYS A 16 -1.856 -3.327 0.539 1.00 0.00 S ATOM 0 H CYS A 16 -3.940 -2.156 1.207 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.387 -3.480 -1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.628 -4.630 1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.149 -5.242 -0.087 1.00 0.00 H new ATOM 242 N CYS A 17 -6.120 -5.247 -0.900 1.00 0.00 N ATOM 243 CA CYS A 17 -7.186 -6.218 -0.720 1.00 0.00 C ATOM 244 C CYS A 17 -6.702 -7.230 0.323 1.00 0.00 C ATOM 245 O CYS A 17 -5.491 -7.450 0.441 1.00 0.00 O ATOM 246 CB CYS A 17 -7.463 -6.924 -2.052 1.00 0.00 C ATOM 247 SG CYS A 17 -7.894 -5.797 -3.430 1.00 0.00 S ATOM 0 H CYS A 17 -5.679 -5.265 -1.820 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.107 -5.738 -0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.582 -7.502 -2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.278 -7.634 -1.911 1.00 0.00 H new ATOM 252 N SER A 18 -7.620 -7.804 1.093 1.00 0.00 N ATOM 253 CA SER A 18 -7.275 -8.751 2.147 1.00 0.00 C ATOM 254 C SER A 18 -6.594 -9.985 1.552 1.00 0.00 C ATOM 255 O SER A 18 -7.252 -10.863 1.011 1.00 0.00 O ATOM 256 CB SER A 18 -8.538 -9.143 2.943 1.00 0.00 C ATOM 257 OG SER A 18 -8.229 -9.961 4.070 1.00 0.00 O ATOM 0 H SER A 18 -8.621 -7.627 1.005 1.00 0.00 H new ATOM 0 HA SER A 18 -6.573 -8.277 2.833 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.049 -8.241 3.280 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.228 -9.675 2.288 1.00 0.00 H new ATOM 0 HG SER A 18 -9.055 -10.186 4.547 1.00 0.00 H new ATOM 263 N GLY A 19 -5.279 -10.019 1.648 1.00 0.00 N ATOM 264 CA GLY A 19 -4.497 -11.094 1.085 1.00 0.00 C ATOM 265 C GLY A 19 -3.492 -10.568 0.075 1.00 0.00 C ATOM 266 O GLY A 19 -2.749 -11.330 -0.550 1.00 0.00 O ATOM 0 H GLY A 19 -4.727 -9.302 2.118 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.974 -11.623 1.882 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.158 -11.815 0.604 1.00 0.00 H new ATOM 270 N GLN A 20 -3.480 -9.265 -0.097 1.00 0.00 N ATOM 271 CA GLN A 20 -2.574 -8.610 -1.017 1.00 0.00 C ATOM 272 C GLN A 20 -1.517 -7.819 -0.302 1.00 0.00 C ATOM 273 O GLN A 20 -1.147 -6.722 -0.729 1.00 0.00 O ATOM 274 CB GLN A 20 -3.333 -7.734 -2.003 1.00 0.00 C ATOM 275 CG GLN A 20 -4.029 -8.512 -3.090 1.00 0.00 C ATOM 276 CD GLN A 20 -3.035 -9.274 -3.940 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.512 -8.742 -4.918 1.00 0.00 O ATOM 278 NE2 GLN A 20 -2.775 -10.507 -3.598 1.00 0.00 N ATOM 0 H GLN A 20 -4.101 -8.626 0.399 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.066 -9.395 -1.577 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.072 -7.145 -1.459 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.638 -7.030 -2.460 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.740 -9.208 -2.645 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.602 -7.830 -3.719 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.228 -10.916 -2.780 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.119 -11.061 -4.148 1.00 0.00 H new ATOM 287 N GLY A 21 -1.026 -8.369 0.771 1.00 0.00 N ATOM 288 CA GLY A 21 0.006 -7.718 1.504 1.00 0.00 C ATOM 289 C GLY A 21 -0.497 -6.554 2.295 1.00 0.00 C ATOM 290 O GLY A 21 -1.696 -6.446 2.591 1.00 0.00 O ATOM 0 H GLY A 21 -1.327 -9.266 1.153 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.475 -8.435 2.178 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.777 -7.377 0.813 1.00 0.00 H new ATOM 294 N ASN A 22 0.395 -5.700 2.626 1.00 0.00 N ATOM 295 CA ASN A 22 0.107 -4.518 3.376 1.00 0.00 C ATOM 296 C ASN A 22 0.783 -3.357 2.743 1.00 0.00 C ATOM 297 O ASN A 22 1.836 -3.514 2.098 1.00 0.00 O ATOM 298 CB ASN A 22 0.577 -4.664 4.820 1.00 0.00 C ATOM 299 CG ASN A 22 -0.514 -5.137 5.750 1.00 0.00 C ATOM 300 OD1 ASN A 22 -0.726 -6.332 5.947 1.00 0.00 O ATOM 301 ND2 ASN A 22 -1.197 -4.206 6.343 1.00 0.00 N ATOM 0 H ASN A 22 1.380 -5.798 2.379 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.972 -4.360 3.381 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.408 -5.368 4.856 1.00 0.00 H new ATOM 0 HB3 ASN A 22 0.956 -3.705 5.172 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.938 -4.456 6.998 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -0.992 -3.225 6.154 1.00 0.00 H new ATOM 308 N CYS A 23 0.169 -2.215 2.873 1.00 0.00 N ATOM 309 CA CYS A 23 0.702 -0.987 2.368 1.00 0.00 C ATOM 310 C CYS A 23 1.977 -0.621 3.073 1.00 0.00 C ATOM 311 O CYS A 23 1.990 -0.371 4.289 1.00 0.00 O ATOM 312 CB CYS A 23 -0.304 0.154 2.510 1.00 0.00 C ATOM 313 SG CYS A 23 -1.738 0.054 1.414 1.00 0.00 S ATOM 0 H CYS A 23 -0.731 -2.112 3.341 1.00 0.00 H new ATOM 0 HA CYS A 23 0.913 -1.140 1.310 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.656 0.181 3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.211 1.097 2.324 1.00 0.00 H new ATOM 318 N VAL A 24 3.042 -0.659 2.356 1.00 0.00 N ATOM 319 CA VAL A 24 4.289 -0.199 2.847 1.00 0.00 C ATOM 320 C VAL A 24 4.436 1.230 2.352 1.00 0.00 C ATOM 321 O VAL A 24 4.217 1.503 1.166 1.00 0.00 O ATOM 322 CB VAL A 24 5.484 -1.122 2.414 1.00 0.00 C ATOM 323 CG1 VAL A 24 5.605 -1.271 0.908 1.00 0.00 C ATOM 324 CG2 VAL A 24 6.791 -0.647 3.020 1.00 0.00 C ATOM 0 H VAL A 24 3.072 -1.015 1.401 1.00 0.00 H new ATOM 0 HA VAL A 24 4.315 -0.231 3.936 1.00 0.00 H new ATOM 0 HB VAL A 24 5.261 -2.114 2.806 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.449 -1.920 0.673 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.689 -1.709 0.511 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.764 -0.291 0.457 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.600 -1.305 2.703 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.998 0.370 2.686 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.715 -0.664 4.107 1.00 0.00 H new ATOM 334 N PRO A 25 4.655 2.178 3.254 1.00 0.00 N ATOM 335 CA PRO A 25 4.754 3.571 2.880 1.00 0.00 C ATOM 336 C PRO A 25 6.111 3.921 2.279 1.00 0.00 C ATOM 337 O PRO A 25 7.139 3.349 2.644 1.00 0.00 O ATOM 338 CB PRO A 25 4.528 4.312 4.196 1.00 0.00 C ATOM 339 CG PRO A 25 5.028 3.379 5.249 1.00 0.00 C ATOM 340 CD PRO A 25 4.820 1.981 4.715 1.00 0.00 C ATOM 0 HA PRO A 25 4.035 3.837 2.105 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.070 5.258 4.216 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.473 4.546 4.343 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.082 3.561 5.460 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.486 3.522 6.184 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.671 1.338 4.938 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.941 1.511 5.157 1.00 0.00 H new ATOM 348 N LEU A 26 6.089 4.826 1.345 1.00 0.00 N ATOM 349 CA LEU A 26 7.271 5.325 0.681 1.00 0.00 C ATOM 350 C LEU A 26 7.233 6.848 0.707 1.00 0.00 C ATOM 351 O LEU A 26 6.143 7.422 0.649 1.00 0.00 O ATOM 352 CB LEU A 26 7.363 4.831 -0.779 1.00 0.00 C ATOM 353 CG LEU A 26 7.793 3.373 -1.052 1.00 0.00 C ATOM 354 CD1 LEU A 26 9.104 3.035 -0.374 1.00 0.00 C ATOM 355 CD2 LEU A 26 6.717 2.374 -0.703 1.00 0.00 C ATOM 0 H LEU A 26 5.226 5.254 1.010 1.00 0.00 H new ATOM 0 HA LEU A 26 8.149 4.950 1.207 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.385 4.977 -1.238 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.061 5.483 -1.303 1.00 0.00 H new ATOM 0 HG LEU A 26 7.951 3.299 -2.128 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.370 2.001 -0.592 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.887 3.697 -0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.000 3.164 0.703 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.074 1.366 -0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.473 2.457 0.356 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.826 2.576 -1.298 1.00 0.00 H new ATOM 367 N PRO A 27 8.406 7.513 0.803 1.00 0.00 N ATOM 368 CA PRO A 27 8.530 8.986 0.901 1.00 0.00 C ATOM 369 C PRO A 27 7.593 9.783 -0.023 1.00 0.00 C ATOM 370 O PRO A 27 6.650 10.419 0.445 1.00 0.00 O ATOM 371 CB PRO A 27 9.990 9.224 0.531 1.00 0.00 C ATOM 372 CG PRO A 27 10.682 8.031 1.068 1.00 0.00 C ATOM 373 CD PRO A 27 9.739 6.876 0.844 1.00 0.00 C ATOM 0 HA PRO A 27 8.241 9.335 1.892 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.121 9.313 -0.547 1.00 0.00 H new ATOM 0 HB3 PRO A 27 10.372 10.143 0.975 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.631 7.866 0.558 1.00 0.00 H new ATOM 0 HG3 PRO A 27 10.907 8.153 2.128 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.961 6.353 -0.086 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.807 6.142 1.647 1.00 0.00 H new ATOM 381 N PHE A 28 7.818 9.712 -1.312 1.00 0.00 N ATOM 382 CA PHE A 28 7.022 10.489 -2.249 1.00 0.00 C ATOM 383 C PHE A 28 6.017 9.634 -2.984 1.00 0.00 C ATOM 384 O PHE A 28 4.971 10.116 -3.421 1.00 0.00 O ATOM 385 CB PHE A 28 7.914 11.287 -3.217 1.00 0.00 C ATOM 386 CG PHE A 28 8.980 10.487 -3.930 1.00 0.00 C ATOM 387 CD1 PHE A 28 8.705 9.819 -5.110 1.00 0.00 C ATOM 388 CD2 PHE A 28 10.265 10.421 -3.416 1.00 0.00 C ATOM 389 CE1 PHE A 28 9.687 9.102 -5.760 1.00 0.00 C ATOM 390 CE2 PHE A 28 11.249 9.704 -4.061 1.00 0.00 C ATOM 391 CZ PHE A 28 10.961 9.045 -5.234 1.00 0.00 C ATOM 0 H PHE A 28 8.538 9.131 -1.741 1.00 0.00 H new ATOM 0 HA PHE A 28 6.450 11.210 -1.665 1.00 0.00 H new ATOM 0 HB2 PHE A 28 7.277 11.758 -3.965 1.00 0.00 H new ATOM 0 HB3 PHE A 28 8.398 12.089 -2.660 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.709 9.860 -5.527 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.498 10.939 -2.497 1.00 0.00 H new ATOM 0 HE1 PHE A 28 9.459 8.585 -6.681 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.245 9.659 -3.646 1.00 0.00 H new ATOM 0 HZ PHE A 28 11.731 8.484 -5.742 1.00 0.00 H new ATOM 401 N LEU A 29 6.323 8.357 -3.090 1.00 0.00 N ATOM 402 CA LEU A 29 5.451 7.402 -3.753 1.00 0.00 C ATOM 403 C LEU A 29 4.155 7.255 -2.953 1.00 0.00 C ATOM 404 O LEU A 29 3.085 7.049 -3.521 1.00 0.00 O ATOM 405 CB LEU A 29 6.218 6.053 -3.942 1.00 0.00 C ATOM 406 CG LEU A 29 5.535 4.850 -4.664 1.00 0.00 C ATOM 407 CD1 LEU A 29 4.469 4.168 -3.820 1.00 0.00 C ATOM 408 CD2 LEU A 29 4.968 5.276 -6.000 1.00 0.00 C ATOM 0 H LEU A 29 7.182 7.950 -2.720 1.00 0.00 H new ATOM 0 HA LEU A 29 5.169 7.751 -4.746 1.00 0.00 H new ATOM 0 HB2 LEU A 29 7.135 6.277 -4.487 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.513 5.709 -2.951 1.00 0.00 H new ATOM 0 HG LEU A 29 6.317 4.109 -4.829 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.035 3.341 -4.381 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.919 3.787 -2.903 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.688 4.886 -3.570 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.497 4.421 -6.485 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.227 6.060 -5.847 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.771 5.654 -6.632 1.00 0.00 H new ATOM 420 N GLY A 30 4.256 7.397 -1.652 1.00 0.00 N ATOM 421 CA GLY A 30 3.098 7.308 -0.820 1.00 0.00 C ATOM 422 C GLY A 30 3.017 5.974 -0.160 1.00 0.00 C ATOM 423 O GLY A 30 3.544 5.787 0.928 1.00 0.00 O ATOM 0 H GLY A 30 5.129 7.574 -1.156 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.129 8.091 -0.063 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.202 7.477 -1.418 1.00 0.00 H new ATOM 427 N GLY A 31 2.406 5.040 -0.816 1.00 0.00 N ATOM 428 CA GLY A 31 2.292 3.726 -0.271 1.00 0.00 C ATOM 429 C GLY A 31 2.033 2.728 -1.345 1.00 0.00 C ATOM 430 O GLY A 31 1.414 3.055 -2.360 1.00 0.00 O ATOM 0 H GLY A 31 1.977 5.164 -1.733 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.208 3.467 0.259 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.483 3.699 0.459 1.00 0.00 H new ATOM 434 N VAL A 32 2.524 1.541 -1.164 1.00 0.00 N ATOM 435 CA VAL A 32 2.314 0.483 -2.136 1.00 0.00 C ATOM 436 C VAL A 32 2.063 -0.832 -1.428 1.00 0.00 C ATOM 437 O VAL A 32 2.549 -1.063 -0.316 1.00 0.00 O ATOM 438 CB VAL A 32 3.520 0.364 -3.124 1.00 0.00 C ATOM 439 CG1 VAL A 32 4.796 -0.060 -2.441 1.00 0.00 C ATOM 440 CG2 VAL A 32 3.230 -0.553 -4.290 1.00 0.00 C ATOM 0 H VAL A 32 3.077 1.268 -0.352 1.00 0.00 H new ATOM 0 HA VAL A 32 1.434 0.736 -2.728 1.00 0.00 H new ATOM 0 HB VAL A 32 3.665 1.372 -3.513 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.598 -0.126 -3.176 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.062 0.673 -1.679 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.652 -1.034 -1.973 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.102 -0.598 -4.943 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.003 -1.552 -3.919 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.376 -0.171 -4.850 1.00 0.00 H new ATOM 450 N CYS A 33 1.288 -1.651 -2.047 1.00 0.00 N ATOM 451 CA CYS A 33 0.967 -2.957 -1.508 1.00 0.00 C ATOM 452 C CYS A 33 2.046 -3.956 -1.807 1.00 0.00 C ATOM 453 O CYS A 33 2.526 -4.053 -2.951 1.00 0.00 O ATOM 454 CB CYS A 33 -0.370 -3.444 -2.014 1.00 0.00 C ATOM 455 SG CYS A 33 -1.743 -2.539 -1.310 1.00 0.00 S ATOM 0 H CYS A 33 0.849 -1.448 -2.945 1.00 0.00 H new ATOM 0 HA CYS A 33 0.901 -2.853 -0.425 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.398 -3.353 -3.100 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.479 -4.503 -1.780 1.00 0.00 H new ATOM 460 N ALA A 34 2.435 -4.695 -0.799 1.00 0.00 N ATOM 461 CA ALA A 34 3.468 -5.669 -0.926 1.00 0.00 C ATOM 462 C ALA A 34 3.284 -6.700 0.140 1.00 0.00 C ATOM 463 O ALA A 34 2.884 -6.359 1.264 1.00 0.00 O ATOM 464 CB ALA A 34 4.837 -5.012 -0.785 1.00 0.00 C ATOM 0 H ALA A 34 2.035 -4.630 0.137 1.00 0.00 H new ATOM 0 HA ALA A 34 3.413 -6.135 -1.910 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.616 -5.768 -0.884 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.961 -4.259 -1.563 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.914 -4.538 0.194 1.00 0.00 H new ATOM 470 N VAL A 35 3.513 -7.940 -0.202 1.00 0.00 N ATOM 471 CA VAL A 35 3.446 -8.999 0.766 1.00 0.00 C ATOM 472 C VAL A 35 4.727 -9.008 1.580 1.00 0.00 C ATOM 473 O VAL A 35 4.671 -8.731 2.791 1.00 0.00 O ATOM 474 CB VAL A 35 3.118 -10.409 0.157 1.00 0.00 C ATOM 475 CG1 VAL A 35 1.718 -10.421 -0.426 1.00 0.00 C ATOM 476 CG2 VAL A 35 4.118 -10.832 -0.911 1.00 0.00 C ATOM 477 OXT VAL A 35 5.818 -9.139 0.993 1.00 0.00 O ATOM 0 H VAL A 35 3.748 -8.241 -1.148 1.00 0.00 H new ATOM 0 HA VAL A 35 2.598 -8.792 1.419 1.00 0.00 H new ATOM 0 HB VAL A 35 3.186 -11.126 0.975 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.506 -11.405 -0.844 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.995 -10.197 0.359 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.645 -9.670 -1.212 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.844 -11.813 -1.298 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.111 -10.106 -1.724 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.116 -10.879 -0.476 1.00 0.00 H new TER 487 VAL A 35