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+ -150:sc= 0.0999 (180deg=0.00124) USER MOD Single : A 6 GLN : amide:sc= -3.25! C(o=-3.3!,f=-3.4!) USER MOD Single : A 10 ASN : amide:sc= -0.266 X(o=-0.27,f=-0.38) USER MOD Single : A 18 SER OG : rot 42:sc= 0.0473 USER MOD Single : A 20 GLN : amide:sc= -0.723 K(o=-0.72,f=-4.4!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -10.410 -1.974 -3.828 1.00 0.00 N ATOM 2 CA CYS A 1 -9.166 -2.203 -3.104 1.00 0.00 C ATOM 3 C CYS A 1 -8.027 -2.324 -4.093 1.00 0.00 C ATOM 4 O CYS A 1 -8.245 -2.653 -5.261 1.00 0.00 O ATOM 5 CB CYS A 1 -9.276 -3.464 -2.228 1.00 0.00 C ATOM 6 SG CYS A 1 -9.615 -5.021 -3.139 1.00 0.00 S ATOM 0 H1 CYS A 1 -11.056 -1.410 -3.239 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.209 -1.461 -4.710 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.854 -2.887 -4.052 1.00 0.00 H new ATOM 0 HA CYS A 1 -8.970 -1.359 -2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -8.346 -3.583 -1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.069 -3.310 -1.496 1.00 0.00 H new ATOM 13 N VAL A 2 -6.817 -2.052 -3.647 1.00 0.00 N ATOM 14 CA VAL A 2 -5.666 -2.080 -4.521 1.00 0.00 C ATOM 15 C VAL A 2 -4.847 -3.347 -4.308 1.00 0.00 C ATOM 16 O VAL A 2 -4.886 -3.955 -3.235 1.00 0.00 O ATOM 17 CB VAL A 2 -4.777 -0.809 -4.368 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.554 0.449 -4.706 1.00 0.00 C ATOM 19 CG2 VAL A 2 -4.175 -0.694 -2.989 1.00 0.00 C ATOM 0 H VAL A 2 -6.607 -1.808 -2.679 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.044 -2.084 -5.543 1.00 0.00 H new ATOM 0 HB VAL A 2 -3.957 -0.917 -5.079 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.907 1.318 -4.590 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.906 0.394 -5.736 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.408 0.540 -4.035 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.564 0.207 -2.933 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.972 -0.639 -2.247 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.553 -1.567 -2.790 1.00 0.00 H new ATOM 29 N LEU A 3 -4.156 -3.766 -5.343 1.00 0.00 N ATOM 30 CA LEU A 3 -3.352 -4.957 -5.285 1.00 0.00 C ATOM 31 C LEU A 3 -1.893 -4.581 -5.015 1.00 0.00 C ATOM 32 O LEU A 3 -1.591 -3.399 -4.800 1.00 0.00 O ATOM 33 CB LEU A 3 -3.447 -5.727 -6.602 1.00 0.00 C ATOM 34 CG LEU A 3 -4.853 -6.065 -7.126 1.00 0.00 C ATOM 35 CD1 LEU A 3 -4.761 -6.715 -8.489 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.597 -6.975 -6.168 1.00 0.00 C ATOM 0 H LEU A 3 -4.138 -3.290 -6.245 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.721 -5.591 -4.479 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.932 -5.147 -7.369 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.897 -6.661 -6.486 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.411 -5.132 -7.208 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.763 -6.949 -8.849 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.276 -6.032 -9.186 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.178 -7.633 -8.416 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.587 -7.194 -6.569 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.042 -7.905 -6.044 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.698 -6.481 -5.202 1.00 0.00 H new ATOM 48 N ILE A 4 -0.996 -5.556 -5.046 1.00 0.00 N ATOM 49 CA ILE A 4 0.423 -5.296 -4.806 1.00 0.00 C ATOM 50 C ILE A 4 0.996 -4.295 -5.819 1.00 0.00 C ATOM 51 O ILE A 4 0.588 -4.264 -6.986 1.00 0.00 O ATOM 52 CB ILE A 4 1.285 -6.589 -4.812 1.00 0.00 C ATOM 53 CG1 ILE A 4 1.213 -7.311 -6.164 1.00 0.00 C ATOM 54 CG2 ILE A 4 0.863 -7.513 -3.688 1.00 0.00 C ATOM 55 CD1 ILE A 4 2.132 -8.511 -6.265 1.00 0.00 C ATOM 0 H ILE A 4 -1.221 -6.533 -5.234 1.00 0.00 H new ATOM 0 HA ILE A 4 0.474 -4.864 -3.807 1.00 0.00 H new ATOM 0 HB ILE A 4 2.323 -6.296 -4.652 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.187 -7.635 -6.338 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.463 -6.605 -6.956 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.477 -8.413 -3.707 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.993 -7.006 -2.732 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.185 -7.786 -3.815 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.026 -8.969 -7.248 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.164 -8.192 -6.123 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.868 -9.237 -5.496 1.00 0.00 H new ATOM 67 N GLY A 5 1.868 -3.437 -5.347 1.00 0.00 N ATOM 68 CA GLY A 5 2.513 -2.460 -6.201 1.00 0.00 C ATOM 69 C GLY A 5 1.720 -1.182 -6.307 1.00 0.00 C ATOM 70 O GLY A 5 2.268 -0.105 -6.537 1.00 0.00 O ATOM 0 H GLY A 5 2.151 -3.393 -4.368 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.506 -2.238 -5.810 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.650 -2.884 -7.196 1.00 0.00 H new ATOM 74 N GLN A 6 0.442 -1.291 -6.115 1.00 0.00 N ATOM 75 CA GLN A 6 -0.438 -0.171 -6.214 1.00 0.00 C ATOM 76 C GLN A 6 -0.352 0.640 -4.941 1.00 0.00 C ATOM 77 O GLN A 6 -0.016 0.108 -3.869 1.00 0.00 O ATOM 78 CB GLN A 6 -1.846 -0.666 -6.458 1.00 0.00 C ATOM 79 CG GLN A 6 -1.957 -1.529 -7.707 1.00 0.00 C ATOM 80 CD GLN A 6 -3.338 -2.098 -7.929 1.00 0.00 C ATOM 81 OE1 GLN A 6 -3.484 -3.179 -8.457 1.00 0.00 O ATOM 82 NE2 GLN A 6 -4.358 -1.382 -7.573 1.00 0.00 N ATOM 0 H GLN A 6 -0.023 -2.169 -5.883 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.151 0.469 -7.048 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.180 -1.240 -5.594 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.516 0.189 -6.551 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.675 -0.934 -8.576 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.242 -2.349 -7.636 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.214 -0.475 -7.130 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.304 -1.726 -7.736 1.00 0.00 H new ATOM 91 N ARG A 7 -0.629 1.911 -5.063 1.00 0.00 N ATOM 92 CA ARG A 7 -0.503 2.831 -3.953 1.00 0.00 C ATOM 93 C ARG A 7 -1.764 2.857 -3.132 1.00 0.00 C ATOM 94 O ARG A 7 -2.881 2.915 -3.671 1.00 0.00 O ATOM 95 CB ARG A 7 -0.129 4.256 -4.403 1.00 0.00 C ATOM 96 CG ARG A 7 1.314 4.453 -4.905 1.00 0.00 C ATOM 97 CD ARG A 7 1.610 3.678 -6.186 1.00 0.00 C ATOM 98 NE ARG A 7 2.860 4.107 -6.842 1.00 0.00 N ATOM 99 CZ ARG A 7 3.612 3.346 -7.677 1.00 0.00 C ATOM 100 NH1 ARG A 7 3.432 2.028 -7.763 1.00 0.00 N ATOM 101 NH2 ARG A 7 4.581 3.908 -8.387 1.00 0.00 N ATOM 0 H ARG A 7 -0.948 2.342 -5.931 1.00 0.00 H new ATOM 0 HA ARG A 7 0.317 2.463 -3.336 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.812 4.555 -5.198 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.297 4.935 -3.567 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.490 5.514 -5.080 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.010 4.138 -4.127 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.674 2.615 -5.955 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.780 3.804 -6.881 1.00 0.00 H new ATOM 0 HE ARG A 7 3.186 5.055 -6.652 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.718 1.573 -7.195 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.008 1.475 -8.397 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.759 4.909 -8.304 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.148 3.339 -9.016 1.00 0.00 H new ATOM 115 N CYS A 8 -1.596 2.851 -1.855 1.00 0.00 N ATOM 116 CA CYS A 8 -2.701 2.788 -0.929 1.00 0.00 C ATOM 117 C CYS A 8 -2.584 3.873 0.135 1.00 0.00 C ATOM 118 O CYS A 8 -1.552 4.551 0.233 1.00 0.00 O ATOM 119 CB CYS A 8 -2.727 1.408 -0.281 1.00 0.00 C ATOM 120 SG CYS A 8 -1.137 0.919 0.435 1.00 0.00 S ATOM 0 H CYS A 8 -0.680 2.890 -1.407 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.631 2.956 -1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.488 1.396 0.500 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.023 0.670 -1.027 1.00 0.00 H new ATOM 125 N ASP A 9 -3.640 4.074 0.890 1.00 0.00 N ATOM 126 CA ASP A 9 -3.648 5.046 1.977 1.00 0.00 C ATOM 127 C ASP A 9 -4.232 4.381 3.199 1.00 0.00 C ATOM 128 O ASP A 9 -5.345 3.879 3.154 1.00 0.00 O ATOM 129 CB ASP A 9 -4.496 6.262 1.614 1.00 0.00 C ATOM 130 CG ASP A 9 -4.367 7.373 2.621 1.00 0.00 C ATOM 131 OD1 ASP A 9 -3.424 8.177 2.523 1.00 0.00 O ATOM 132 OD2 ASP A 9 -5.210 7.484 3.511 1.00 0.00 O ATOM 0 H ASP A 9 -4.520 3.572 0.774 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.629 5.384 2.166 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.198 6.629 0.632 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.542 5.963 1.539 1.00 0.00 H new ATOM 137 N ASN A 10 -3.489 4.381 4.278 1.00 0.00 N ATOM 138 CA ASN A 10 -3.888 3.691 5.513 1.00 0.00 C ATOM 139 C ASN A 10 -5.009 4.414 6.228 1.00 0.00 C ATOM 140 O ASN A 10 -5.806 3.793 6.939 1.00 0.00 O ATOM 141 CB ASN A 10 -2.698 3.540 6.482 1.00 0.00 C ATOM 142 CG ASN A 10 -1.597 2.629 5.975 1.00 0.00 C ATOM 143 OD1 ASN A 10 -0.680 3.064 5.274 1.00 0.00 O ATOM 144 ND2 ASN A 10 -1.660 1.373 6.341 1.00 0.00 N ATOM 0 H ASN A 10 -2.588 4.855 4.341 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.239 2.705 5.210 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.277 4.526 6.679 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -3.065 3.154 7.433 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.935 0.719 6.046 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.434 1.049 6.921 1.00 0.00 H new ATOM 151 N ASP A 11 -5.091 5.708 6.020 1.00 0.00 N ATOM 152 CA ASP A 11 -6.059 6.533 6.731 1.00 0.00 C ATOM 153 C ASP A 11 -7.409 6.507 6.053 1.00 0.00 C ATOM 154 O ASP A 11 -8.417 6.152 6.656 1.00 0.00 O ATOM 155 CB ASP A 11 -5.606 8.006 6.805 1.00 0.00 C ATOM 156 CG ASP A 11 -4.310 8.245 7.533 1.00 0.00 C ATOM 157 OD1 ASP A 11 -3.235 8.221 6.892 1.00 0.00 O ATOM 158 OD2 ASP A 11 -4.328 8.511 8.756 1.00 0.00 O ATOM 0 H ASP A 11 -4.501 6.219 5.364 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.132 6.114 7.734 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.510 8.391 5.790 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.390 8.586 7.292 1.00 0.00 H new ATOM 163 N ARG A 12 -7.417 6.872 4.803 1.00 0.00 N ATOM 164 CA ARG A 12 -8.646 7.102 4.060 1.00 0.00 C ATOM 165 C ARG A 12 -8.963 5.993 3.079 1.00 0.00 C ATOM 166 O ARG A 12 -10.134 5.785 2.705 1.00 0.00 O ATOM 167 CB ARG A 12 -8.487 8.404 3.292 1.00 0.00 C ATOM 168 CG ARG A 12 -8.157 9.596 4.170 1.00 0.00 C ATOM 169 CD ARG A 12 -7.501 10.694 3.362 1.00 0.00 C ATOM 170 NE ARG A 12 -6.200 10.257 2.811 1.00 0.00 N ATOM 171 CZ ARG A 12 -5.450 10.962 1.944 1.00 0.00 C ATOM 172 NH1 ARG A 12 -5.879 12.125 1.475 1.00 0.00 N ATOM 173 NH2 ARG A 12 -4.286 10.487 1.536 1.00 0.00 N ATOM 0 H ARG A 12 -6.569 7.023 4.256 1.00 0.00 H new ATOM 0 HA ARG A 12 -9.469 7.140 4.774 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.699 8.283 2.549 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -9.409 8.609 2.748 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.068 9.975 4.634 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.493 9.286 4.977 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.161 10.992 2.547 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.355 11.572 3.991 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.843 9.350 3.112 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.784 12.492 1.771 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.305 12.653 0.818 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.955 9.585 1.878 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.719 11.022 0.879 1.00 0.00 H new ATOM 187 N GLY A 13 -7.955 5.287 2.667 1.00 0.00 N ATOM 188 CA GLY A 13 -8.130 4.325 1.629 1.00 0.00 C ATOM 189 C GLY A 13 -7.759 4.950 0.294 1.00 0.00 C ATOM 190 O GLY A 13 -7.502 6.165 0.245 1.00 0.00 O ATOM 0 H GLY A 13 -7.006 5.360 3.034 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.507 3.451 1.819 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.164 3.981 1.607 1.00 0.00 H new ATOM 194 N PRO A 14 -7.702 4.189 -0.801 1.00 0.00 N ATOM 195 CA PRO A 14 -7.977 2.743 -0.806 1.00 0.00 C ATOM 196 C PRO A 14 -6.857 1.959 -0.143 1.00 0.00 C ATOM 197 O PRO A 14 -5.740 2.463 0.014 1.00 0.00 O ATOM 198 CB PRO A 14 -8.016 2.407 -2.296 1.00 0.00 C ATOM 199 CG PRO A 14 -7.130 3.424 -2.921 1.00 0.00 C ATOM 200 CD PRO A 14 -7.363 4.683 -2.147 1.00 0.00 C ATOM 0 HA PRO A 14 -8.888 2.493 -0.263 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.657 1.395 -2.486 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.030 2.465 -2.691 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.085 3.119 -2.870 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.371 3.561 -3.975 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.477 5.317 -2.132 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.172 5.275 -2.575 1.00 0.00 H new ATOM 208 N ARG A 15 -7.147 0.766 0.256 1.00 0.00 N ATOM 209 CA ARG A 15 -6.167 -0.067 0.879 1.00 0.00 C ATOM 210 C ARG A 15 -5.976 -1.326 0.083 1.00 0.00 C ATOM 211 O ARG A 15 -6.677 -1.546 -0.922 1.00 0.00 O ATOM 212 CB ARG A 15 -6.501 -0.369 2.344 1.00 0.00 C ATOM 213 CG ARG A 15 -6.459 0.853 3.250 1.00 0.00 C ATOM 214 CD ARG A 15 -6.627 0.477 4.708 1.00 0.00 C ATOM 215 NE ARG A 15 -7.937 -0.120 4.995 1.00 0.00 N ATOM 216 CZ ARG A 15 -8.144 -1.134 5.850 1.00 0.00 C ATOM 217 NH1 ARG A 15 -7.110 -1.718 6.461 1.00 0.00 N ATOM 218 NH2 ARG A 15 -9.373 -1.569 6.079 1.00 0.00 N ATOM 0 H ARG A 15 -8.068 0.339 0.161 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.225 0.482 0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.495 -0.814 2.396 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.799 -1.113 2.721 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.511 1.373 3.115 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.247 1.548 2.960 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.843 -0.226 4.990 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.495 1.366 5.325 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.748 0.263 4.510 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.160 -1.394 6.278 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.270 -2.488 7.110 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.165 -1.134 5.605 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.528 -2.340 6.729 1.00 0.00 H new ATOM 232 N CYS A 16 -5.050 -2.133 0.504 1.00 0.00 N ATOM 233 CA CYS A 16 -4.723 -3.368 -0.170 1.00 0.00 C ATOM 234 C CYS A 16 -5.876 -4.338 -0.034 1.00 0.00 C ATOM 235 O CYS A 16 -6.588 -4.325 0.978 1.00 0.00 O ATOM 236 CB CYS A 16 -3.503 -3.979 0.504 1.00 0.00 C ATOM 237 SG CYS A 16 -2.142 -2.803 0.768 1.00 0.00 S ATOM 0 H CYS A 16 -4.488 -1.956 1.337 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.526 -3.170 -1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.802 -4.396 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.141 -4.808 -0.104 1.00 0.00 H new ATOM 242 N CYS A 17 -6.115 -5.125 -1.058 1.00 0.00 N ATOM 243 CA CYS A 17 -7.076 -6.203 -0.932 1.00 0.00 C ATOM 244 C CYS A 17 -6.454 -7.212 0.046 1.00 0.00 C ATOM 245 O CYS A 17 -5.230 -7.332 0.091 1.00 0.00 O ATOM 246 CB CYS A 17 -7.310 -6.860 -2.293 1.00 0.00 C ATOM 247 SG CYS A 17 -7.776 -5.715 -3.645 1.00 0.00 S ATOM 0 H CYS A 17 -5.669 -5.045 -1.972 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.040 -5.842 -0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.402 -7.389 -2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.095 -7.609 -2.186 1.00 0.00 H new ATOM 252 N SER A 18 -7.268 -7.867 0.853 1.00 0.00 N ATOM 253 CA SER A 18 -6.785 -8.805 1.863 1.00 0.00 C ATOM 254 C SER A 18 -5.922 -9.919 1.249 1.00 0.00 C ATOM 255 O SER A 18 -6.427 -10.790 0.535 1.00 0.00 O ATOM 256 CB SER A 18 -7.979 -9.363 2.648 1.00 0.00 C ATOM 257 OG SER A 18 -9.009 -9.815 1.765 1.00 0.00 O ATOM 0 H SER A 18 -8.283 -7.767 0.831 1.00 0.00 H new ATOM 0 HA SER A 18 -6.132 -8.273 2.554 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.649 -10.188 3.280 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.375 -8.593 3.310 1.00 0.00 H new ATOM 0 HG SER A 18 -8.606 -10.291 1.009 1.00 0.00 H new ATOM 263 N GLY A 19 -4.624 -9.844 1.497 1.00 0.00 N ATOM 264 CA GLY A 19 -3.694 -10.799 0.942 1.00 0.00 C ATOM 265 C GLY A 19 -2.736 -10.142 -0.023 1.00 0.00 C ATOM 266 O GLY A 19 -1.725 -10.723 -0.414 1.00 0.00 O ATOM 0 H GLY A 19 -4.195 -9.127 2.082 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.133 -11.273 1.748 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.244 -11.588 0.430 1.00 0.00 H new ATOM 270 N GLN A 20 -3.030 -8.912 -0.382 1.00 0.00 N ATOM 271 CA GLN A 20 -2.224 -8.150 -1.331 1.00 0.00 C ATOM 272 C GLN A 20 -1.167 -7.326 -0.624 1.00 0.00 C ATOM 273 O GLN A 20 -0.734 -6.283 -1.115 1.00 0.00 O ATOM 274 CB GLN A 20 -3.120 -7.264 -2.196 1.00 0.00 C ATOM 275 CG GLN A 20 -4.052 -8.058 -3.083 1.00 0.00 C ATOM 276 CD GLN A 20 -3.326 -8.861 -4.141 1.00 0.00 C ATOM 277 OE1 GLN A 20 -2.269 -8.458 -4.639 1.00 0.00 O ATOM 278 NE2 GLN A 20 -3.869 -9.996 -4.479 1.00 0.00 N ATOM 0 H GLN A 20 -3.839 -8.402 -0.026 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.706 -8.857 -1.979 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.708 -6.611 -1.551 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.496 -6.621 -2.817 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.644 -8.734 -2.465 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.750 -7.376 -3.569 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.743 -10.293 -4.044 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.420 -10.588 -5.178 1.00 0.00 H new ATOM 287 N GLY A 21 -0.770 -7.785 0.530 1.00 0.00 N ATOM 288 CA GLY A 21 0.267 -7.138 1.243 1.00 0.00 C ATOM 289 C GLY A 21 -0.226 -6.050 2.130 1.00 0.00 C ATOM 290 O GLY A 21 -1.440 -5.919 2.378 1.00 0.00 O ATOM 0 H GLY A 21 -1.158 -8.609 0.989 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.801 -7.874 1.843 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.984 -6.724 0.534 1.00 0.00 H new ATOM 294 N ASN A 22 0.698 -5.273 2.614 1.00 0.00 N ATOM 295 CA ASN A 22 0.410 -4.179 3.505 1.00 0.00 C ATOM 296 C ASN A 22 1.096 -2.945 2.977 1.00 0.00 C ATOM 297 O ASN A 22 2.112 -3.047 2.268 1.00 0.00 O ATOM 298 CB ASN A 22 0.891 -4.490 4.940 1.00 0.00 C ATOM 299 CG ASN A 22 0.246 -5.739 5.539 1.00 0.00 C ATOM 300 OD1 ASN A 22 -0.852 -5.690 6.090 1.00 0.00 O ATOM 301 ND2 ASN A 22 0.925 -6.850 5.465 1.00 0.00 N ATOM 0 H ASN A 22 1.689 -5.380 2.400 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.667 -4.020 3.550 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.974 -4.617 4.933 1.00 0.00 H new ATOM 0 HB3 ASN A 22 0.675 -3.635 5.581 1.00 0.00 H new ATOM 0 HD21 ASN A 22 0.547 -7.707 5.870 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.834 -6.862 5.002 1.00 0.00 H new ATOM 308 N CYS A 23 0.539 -1.799 3.299 1.00 0.00 N ATOM 309 CA CYS A 23 1.027 -0.508 2.825 1.00 0.00 C ATOM 310 C CYS A 23 2.378 -0.144 3.412 1.00 0.00 C ATOM 311 O CYS A 23 2.479 0.220 4.598 1.00 0.00 O ATOM 312 CB CYS A 23 0.021 0.593 3.155 1.00 0.00 C ATOM 313 SG CYS A 23 -1.583 0.405 2.337 1.00 0.00 S ATOM 0 H CYS A 23 -0.278 -1.729 3.906 1.00 0.00 H new ATOM 0 HA CYS A 23 1.146 -0.596 1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.135 0.616 4.234 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.448 1.556 2.874 1.00 0.00 H new ATOM 318 N VAL A 24 3.406 -0.266 2.608 1.00 0.00 N ATOM 319 CA VAL A 24 4.725 0.138 2.999 1.00 0.00 C ATOM 320 C VAL A 24 5.037 1.506 2.358 1.00 0.00 C ATOM 321 O VAL A 24 4.999 1.651 1.128 1.00 0.00 O ATOM 322 CB VAL A 24 5.821 -0.939 2.650 1.00 0.00 C ATOM 323 CG1 VAL A 24 5.883 -1.267 1.164 1.00 0.00 C ATOM 324 CG2 VAL A 24 7.187 -0.515 3.170 1.00 0.00 C ATOM 0 H VAL A 24 3.347 -0.649 1.664 1.00 0.00 H new ATOM 0 HA VAL A 24 4.751 0.232 4.085 1.00 0.00 H new ATOM 0 HB VAL A 24 5.523 -1.857 3.157 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.657 -2.014 0.988 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.920 -1.658 0.837 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.117 -0.363 0.601 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.925 -1.276 2.916 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.472 0.433 2.714 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.144 -0.399 4.253 1.00 0.00 H new ATOM 334 N PRO A 25 5.259 2.544 3.174 1.00 0.00 N ATOM 335 CA PRO A 25 5.541 3.878 2.669 1.00 0.00 C ATOM 336 C PRO A 25 6.980 4.020 2.191 1.00 0.00 C ATOM 337 O PRO A 25 7.927 3.763 2.946 1.00 0.00 O ATOM 338 CB PRO A 25 5.297 4.803 3.878 1.00 0.00 C ATOM 339 CG PRO A 25 4.829 3.919 4.992 1.00 0.00 C ATOM 340 CD PRO A 25 5.240 2.521 4.642 1.00 0.00 C ATOM 0 HA PRO A 25 4.917 4.114 1.807 1.00 0.00 H new ATOM 0 HB2 PRO A 25 6.210 5.329 4.156 1.00 0.00 H new ATOM 0 HB3 PRO A 25 4.551 5.562 3.643 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.272 4.226 5.940 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.747 3.985 5.109 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.217 2.272 5.055 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.534 1.784 5.026 1.00 0.00 H new ATOM 348 N LEU A 26 7.147 4.384 0.953 1.00 0.00 N ATOM 349 CA LEU A 26 8.446 4.644 0.423 1.00 0.00 C ATOM 350 C LEU A 26 8.410 6.008 -0.265 1.00 0.00 C ATOM 351 O LEU A 26 7.764 6.164 -1.320 1.00 0.00 O ATOM 352 CB LEU A 26 8.870 3.546 -0.539 1.00 0.00 C ATOM 353 CG LEU A 26 10.320 3.614 -1.035 1.00 0.00 C ATOM 354 CD1 LEU A 26 11.296 3.513 0.127 1.00 0.00 C ATOM 355 CD2 LEU A 26 10.601 2.524 -2.052 1.00 0.00 C ATOM 0 H LEU A 26 6.385 4.508 0.286 1.00 0.00 H new ATOM 0 HA LEU A 26 9.184 4.657 1.225 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.718 2.583 -0.051 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.208 3.573 -1.405 1.00 0.00 H new ATOM 0 HG LEU A 26 10.458 4.580 -1.521 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.317 3.564 -0.250 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.124 4.337 0.820 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.147 2.566 0.646 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.636 2.596 -2.386 1.00 0.00 H new ATOM 0 HD22 LEU A 26 10.434 1.548 -1.595 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.935 2.643 -2.906 1.00 0.00 H new ATOM 367 N PRO A 27 9.088 7.014 0.330 1.00 0.00 N ATOM 368 CA PRO A 27 9.046 8.449 -0.093 1.00 0.00 C ATOM 369 C PRO A 27 9.611 8.771 -1.496 1.00 0.00 C ATOM 370 O PRO A 27 10.438 9.673 -1.655 1.00 0.00 O ATOM 371 CB PRO A 27 9.884 9.152 0.988 1.00 0.00 C ATOM 372 CG PRO A 27 9.887 8.202 2.124 1.00 0.00 C ATOM 373 CD PRO A 27 9.961 6.862 1.509 1.00 0.00 C ATOM 0 HA PRO A 27 8.009 8.773 -0.180 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.896 9.356 0.637 1.00 0.00 H new ATOM 0 HB3 PRO A 27 9.446 10.109 1.271 1.00 0.00 H new ATOM 0 HG2 PRO A 27 10.736 8.380 2.784 1.00 0.00 H new ATOM 0 HG3 PRO A 27 8.986 8.308 2.729 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.981 6.598 1.230 1.00 0.00 H new ATOM 0 HD3 PRO A 27 9.603 6.084 2.183 1.00 0.00 H new ATOM 381 N PHE A 28 9.151 8.060 -2.481 1.00 0.00 N ATOM 382 CA PHE A 28 9.479 8.315 -3.869 1.00 0.00 C ATOM 383 C PHE A 28 8.214 8.130 -4.673 1.00 0.00 C ATOM 384 O PHE A 28 7.789 9.007 -5.433 1.00 0.00 O ATOM 385 CB PHE A 28 10.549 7.337 -4.408 1.00 0.00 C ATOM 386 CG PHE A 28 11.845 7.319 -3.650 1.00 0.00 C ATOM 387 CD1 PHE A 28 12.710 8.399 -3.688 1.00 0.00 C ATOM 388 CD2 PHE A 28 12.199 6.211 -2.907 1.00 0.00 C ATOM 389 CE1 PHE A 28 13.900 8.371 -2.989 1.00 0.00 C ATOM 390 CE2 PHE A 28 13.383 6.174 -2.209 1.00 0.00 C ATOM 391 CZ PHE A 28 14.234 7.255 -2.248 1.00 0.00 C ATOM 0 H PHE A 28 8.523 7.267 -2.349 1.00 0.00 H new ATOM 0 HA PHE A 28 9.882 9.324 -3.953 1.00 0.00 H new ATOM 0 HB2 PHE A 28 10.131 6.330 -4.404 1.00 0.00 H new ATOM 0 HB3 PHE A 28 10.759 7.591 -5.447 1.00 0.00 H new ATOM 0 HD1 PHE A 28 12.452 9.271 -4.270 1.00 0.00 H new ATOM 0 HD2 PHE A 28 11.535 5.360 -2.873 1.00 0.00 H new ATOM 0 HE1 PHE A 28 14.568 9.219 -3.022 1.00 0.00 H new ATOM 0 HE2 PHE A 28 13.644 5.299 -1.632 1.00 0.00 H new ATOM 0 HZ PHE A 28 15.164 7.230 -1.699 1.00 0.00 H new ATOM 401 N LEU A 29 7.611 6.976 -4.487 1.00 0.00 N ATOM 402 CA LEU A 29 6.407 6.596 -5.200 1.00 0.00 C ATOM 403 C LEU A 29 5.175 6.636 -4.297 1.00 0.00 C ATOM 404 O LEU A 29 4.047 6.659 -4.783 1.00 0.00 O ATOM 405 CB LEU A 29 6.556 5.204 -5.881 1.00 0.00 C ATOM 406 CG LEU A 29 6.686 3.933 -4.991 1.00 0.00 C ATOM 407 CD1 LEU A 29 6.694 2.693 -5.861 1.00 0.00 C ATOM 408 CD2 LEU A 29 7.948 3.940 -4.139 1.00 0.00 C ATOM 0 H LEU A 29 7.944 6.268 -3.832 1.00 0.00 H new ATOM 0 HA LEU A 29 6.261 7.335 -5.987 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.692 5.063 -6.531 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.435 5.246 -6.524 1.00 0.00 H new ATOM 0 HG LEU A 29 5.827 3.930 -4.320 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.785 1.808 -5.232 1.00 0.00 H new ATOM 0 HD12 LEU A 29 5.765 2.641 -6.429 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.538 2.737 -6.550 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.987 3.031 -3.539 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.824 3.985 -4.786 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.938 4.809 -3.481 1.00 0.00 H new ATOM 420 N GLY A 30 5.396 6.624 -2.995 1.00 0.00 N ATOM 421 CA GLY A 30 4.303 6.670 -2.056 1.00 0.00 C ATOM 422 C GLY A 30 4.233 5.398 -1.249 1.00 0.00 C ATOM 423 O GLY A 30 5.247 4.707 -1.082 1.00 0.00 O ATOM 0 H GLY A 30 6.322 6.583 -2.570 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.428 7.523 -1.388 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.365 6.818 -2.591 1.00 0.00 H new ATOM 427 N GLY A 31 3.070 5.079 -0.752 1.00 0.00 N ATOM 428 CA GLY A 31 2.913 3.864 -0.001 1.00 0.00 C ATOM 429 C GLY A 31 2.275 2.823 -0.842 1.00 0.00 C ATOM 430 O GLY A 31 1.189 3.031 -1.380 1.00 0.00 O ATOM 0 H GLY A 31 2.223 5.638 -0.852 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.885 3.515 0.348 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.305 4.051 0.884 1.00 0.00 H new ATOM 434 N VAL A 32 2.930 1.719 -0.958 1.00 0.00 N ATOM 435 CA VAL A 32 2.494 0.661 -1.846 1.00 0.00 C ATOM 436 C VAL A 32 2.223 -0.621 -1.093 1.00 0.00 C ATOM 437 O VAL A 32 2.812 -0.879 -0.032 1.00 0.00 O ATOM 438 CB VAL A 32 3.539 0.385 -2.974 1.00 0.00 C ATOM 439 CG1 VAL A 32 3.714 1.604 -3.857 1.00 0.00 C ATOM 440 CG2 VAL A 32 4.886 -0.044 -2.398 1.00 0.00 C ATOM 0 H VAL A 32 3.786 1.510 -0.445 1.00 0.00 H new ATOM 0 HA VAL A 32 1.567 1.007 -2.303 1.00 0.00 H new ATOM 0 HB VAL A 32 3.154 -0.435 -3.579 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.446 1.388 -4.635 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.760 1.859 -4.318 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.062 2.443 -3.254 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.588 -0.227 -3.212 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.275 0.745 -1.755 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.759 -0.957 -1.816 1.00 0.00 H new ATOM 450 N CYS A 33 1.311 -1.391 -1.616 1.00 0.00 N ATOM 451 CA CYS A 33 0.991 -2.684 -1.070 1.00 0.00 C ATOM 452 C CYS A 33 2.077 -3.682 -1.420 1.00 0.00 C ATOM 453 O CYS A 33 2.334 -3.949 -2.607 1.00 0.00 O ATOM 454 CB CYS A 33 -0.351 -3.160 -1.600 1.00 0.00 C ATOM 455 SG CYS A 33 -1.737 -2.125 -1.088 1.00 0.00 S ATOM 0 H CYS A 33 0.764 -1.139 -2.439 1.00 0.00 H new ATOM 0 HA CYS A 33 0.928 -2.601 0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.313 -3.189 -2.689 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.525 -4.181 -1.260 1.00 0.00 H new ATOM 460 N ALA A 34 2.741 -4.189 -0.416 1.00 0.00 N ATOM 461 CA ALA A 34 3.775 -5.168 -0.604 1.00 0.00 C ATOM 462 C ALA A 34 3.533 -6.314 0.338 1.00 0.00 C ATOM 463 O ALA A 34 3.174 -6.088 1.501 1.00 0.00 O ATOM 464 CB ALA A 34 5.141 -4.554 -0.361 1.00 0.00 C ATOM 0 H ALA A 34 2.579 -3.933 0.558 1.00 0.00 H new ATOM 0 HA ALA A 34 3.753 -5.531 -1.632 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.911 -5.311 -0.508 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.301 -3.733 -1.060 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.194 -4.176 0.660 1.00 0.00 H new ATOM 470 N VAL A 35 3.679 -7.523 -0.157 1.00 0.00 N ATOM 471 CA VAL A 35 3.465 -8.709 0.643 1.00 0.00 C ATOM 472 C VAL A 35 4.619 -8.879 1.607 1.00 0.00 C ATOM 473 O VAL A 35 4.471 -8.521 2.783 1.00 0.00 O ATOM 474 CB VAL A 35 3.290 -9.993 -0.221 1.00 0.00 C ATOM 475 CG1 VAL A 35 3.017 -11.212 0.656 1.00 0.00 C ATOM 476 CG2 VAL A 35 2.164 -9.812 -1.221 1.00 0.00 C ATOM 477 OXT VAL A 35 5.705 -9.307 1.186 1.00 0.00 O ATOM 0 H VAL A 35 3.949 -7.712 -1.122 1.00 0.00 H new ATOM 0 HA VAL A 35 2.534 -8.573 1.192 1.00 0.00 H new ATOM 0 HB VAL A 35 4.221 -10.160 -0.762 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.899 -12.094 0.027 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.853 -11.363 1.339 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.104 -11.051 1.229 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.056 -10.719 -1.816 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.233 -9.614 -0.689 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.392 -8.972 -1.878 1.00 0.00 H new