USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 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 Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -66:sc= 1.2 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot 180:sc= -5.8! USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.653 X(o=-0.65,f=-0.32) USER MOD Single : A 40 CYS SG : rot 25:sc= 0.028 USER MOD Single : A 41 HIS : no HD1:sc= -0.145 X(o=-0.14,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 60 N GLY A 4 13.850 -6.684 -26.120 1.00 0.00 N ATOM 61 CA GLY A 4 13.882 -7.464 -24.896 1.00 0.00 C ATOM 62 C GLY A 4 15.168 -7.315 -24.109 1.00 0.00 C ATOM 63 O GLY A 4 15.153 -7.393 -22.880 1.00 0.00 O ATOM 0 HA2 GLY A 4 13.044 -7.167 -24.265 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.738 -8.516 -25.143 1.00 0.00 H new ATOM 67 N ARG A 5 16.276 -7.089 -24.808 1.00 0.00 N ATOM 68 CA ARG A 5 17.575 -6.954 -24.157 1.00 0.00 C ATOM 69 C ARG A 5 17.594 -5.760 -23.205 1.00 0.00 C ATOM 70 O ARG A 5 18.282 -5.779 -22.186 1.00 0.00 O ATOM 71 CB ARG A 5 18.696 -6.793 -25.190 1.00 0.00 C ATOM 72 CG ARG A 5 18.671 -5.456 -25.917 1.00 0.00 C ATOM 73 CD ARG A 5 19.897 -5.266 -26.794 1.00 0.00 C ATOM 74 NE ARG A 5 19.963 -6.254 -27.866 1.00 0.00 N ATOM 75 CZ ARG A 5 20.465 -6.010 -29.076 1.00 0.00 C ATOM 76 NH1 ARG A 5 20.942 -4.806 -29.374 1.00 0.00 N ATOM 77 NH2 ARG A 5 20.492 -6.972 -29.985 1.00 0.00 N ATOM 0 H ARG A 5 16.301 -6.996 -25.823 1.00 0.00 H new ATOM 0 HA ARG A 5 17.743 -7.867 -23.586 1.00 0.00 H new ATOM 0 HB2 ARG A 5 19.658 -6.907 -24.690 1.00 0.00 H new ATOM 0 HB3 ARG A 5 18.621 -7.596 -25.923 1.00 0.00 H new ATOM 0 HG2 ARG A 5 17.772 -5.393 -26.531 1.00 0.00 H new ATOM 0 HG3 ARG A 5 18.617 -4.647 -25.188 1.00 0.00 H new ATOM 0 HD2 ARG A 5 19.883 -4.265 -27.225 1.00 0.00 H new ATOM 0 HD3 ARG A 5 20.795 -5.336 -26.181 1.00 0.00 H new ATOM 0 HE ARG A 5 19.603 -7.189 -27.677 1.00 0.00 H new ATOM 0 HH11 ARG A 5 20.925 -4.063 -28.675 1.00 0.00 H new ATOM 0 HH12 ARG A 5 21.325 -4.625 -30.302 1.00 0.00 H new ATOM 0 HH21 ARG A 5 20.129 -7.898 -29.759 1.00 0.00 H new ATOM 0 HH22 ARG A 5 20.876 -6.787 -30.912 1.00 0.00 H new ATOM 91 N TRP A 6 16.830 -4.726 -23.534 1.00 0.00 N ATOM 92 CA TRP A 6 16.847 -3.500 -22.755 1.00 0.00 C ATOM 93 C TRP A 6 15.621 -3.427 -21.854 1.00 0.00 C ATOM 94 O TRP A 6 15.509 -2.544 -21.005 1.00 0.00 O ATOM 95 CB TRP A 6 16.910 -2.282 -23.684 1.00 0.00 C ATOM 96 CG TRP A 6 17.409 -1.040 -23.004 1.00 0.00 C ATOM 97 CD1 TRP A 6 18.713 -0.710 -22.768 1.00 0.00 C ATOM 98 CD2 TRP A 6 16.621 0.037 -22.474 1.00 0.00 C ATOM 99 NE1 TRP A 6 18.785 0.499 -22.123 1.00 0.00 N ATOM 100 CE2 TRP A 6 17.516 0.979 -21.931 1.00 0.00 C ATOM 101 CE3 TRP A 6 15.247 0.298 -22.403 1.00 0.00 C ATOM 102 CZ2 TRP A 6 17.084 2.156 -21.329 1.00 0.00 C ATOM 103 CZ3 TRP A 6 14.821 1.469 -21.806 1.00 0.00 C ATOM 104 CH2 TRP A 6 15.736 2.384 -21.276 1.00 0.00 C ATOM 0 H TRP A 6 16.194 -4.714 -24.332 1.00 0.00 H new ATOM 0 HA TRP A 6 17.736 -3.498 -22.124 1.00 0.00 H new ATOM 0 HB2 TRP A 6 17.560 -2.511 -24.528 1.00 0.00 H new ATOM 0 HB3 TRP A 6 15.916 -2.091 -24.089 1.00 0.00 H new ATOM 0 HD1 TRP A 6 19.564 -1.313 -23.048 1.00 0.00 H new ATOM 0 HE1 TRP A 6 19.645 0.965 -21.833 1.00 0.00 H new ATOM 0 HE3 TRP A 6 14.533 -0.404 -22.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 17.788 2.865 -20.918 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 13.764 1.681 -21.748 1.00 0.00 H new ATOM 0 HH2 TRP A 6 15.371 3.290 -20.815 1.00 0.00 H new ATOM 115 N LYS A 7 14.712 -4.382 -22.016 1.00 0.00 N ATOM 116 CA LYS A 7 13.493 -4.417 -21.215 1.00 0.00 C ATOM 117 C LYS A 7 13.832 -4.667 -19.745 1.00 0.00 C ATOM 118 O LYS A 7 13.018 -4.423 -18.855 1.00 0.00 O ATOM 119 CB LYS A 7 12.527 -5.483 -21.745 1.00 0.00 C ATOM 120 CG LYS A 7 11.167 -5.462 -21.062 1.00 0.00 C ATOM 121 CD LYS A 7 10.185 -6.416 -21.725 1.00 0.00 C ATOM 122 CE LYS A 7 8.851 -6.415 -20.999 1.00 0.00 C ATOM 123 NZ LYS A 7 7.850 -7.287 -21.666 1.00 0.00 N ATOM 0 H LYS A 7 14.795 -5.141 -22.693 1.00 0.00 H new ATOM 0 HA LYS A 7 12.998 -3.449 -21.292 1.00 0.00 H new ATOM 0 HB2 LYS A 7 12.389 -5.337 -22.816 1.00 0.00 H new ATOM 0 HB3 LYS A 7 12.976 -6.467 -21.613 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.284 -5.732 -20.013 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.763 -4.450 -21.088 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.037 -6.126 -22.765 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.599 -7.424 -21.731 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.997 -6.751 -19.973 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.467 -5.396 -20.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.955 -7.256 -21.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.690 -6.952 -22.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.203 -8.265 -21.691 1.00 0.00 H new ATOM 137 N VAL A 8 15.053 -5.126 -19.497 1.00 0.00 N ATOM 138 CA VAL A 8 15.547 -5.303 -18.140 1.00 0.00 C ATOM 139 C VAL A 8 15.623 -3.961 -17.408 1.00 0.00 C ATOM 140 O VAL A 8 15.618 -3.911 -16.181 1.00 0.00 O ATOM 141 CB VAL A 8 16.938 -5.972 -18.131 1.00 0.00 C ATOM 142 CG1 VAL A 8 16.864 -7.365 -18.733 1.00 0.00 C ATOM 143 CG2 VAL A 8 17.959 -5.121 -18.874 1.00 0.00 C ATOM 0 H VAL A 8 15.721 -5.383 -20.224 1.00 0.00 H new ATOM 0 HA VAL A 8 14.842 -5.954 -17.623 1.00 0.00 H new ATOM 0 HB VAL A 8 17.263 -6.060 -17.094 1.00 0.00 H new ATOM 0 HG11 VAL A 8 17.854 -7.821 -18.718 1.00 0.00 H new ATOM 0 HG12 VAL A 8 16.174 -7.977 -18.151 1.00 0.00 H new ATOM 0 HG13 VAL A 8 16.511 -7.298 -19.762 1.00 0.00 H new ATOM 0 HG21 VAL A 8 18.930 -5.616 -18.852 1.00 0.00 H new ATOM 0 HG22 VAL A 8 17.641 -4.992 -19.908 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.038 -4.146 -18.394 1.00 0.00 H new ATOM 153 N ARG A 9 15.674 -2.873 -18.173 1.00 0.00 N ATOM 154 CA ARG A 9 15.719 -1.534 -17.601 1.00 0.00 C ATOM 155 C ARG A 9 14.309 -0.999 -17.385 1.00 0.00 C ATOM 156 O ARG A 9 14.106 -0.018 -16.672 1.00 0.00 O ATOM 157 CB ARG A 9 16.509 -0.589 -18.513 1.00 0.00 C ATOM 158 CG ARG A 9 17.967 -0.983 -18.687 1.00 0.00 C ATOM 159 CD ARG A 9 18.713 -0.945 -17.363 1.00 0.00 C ATOM 160 NE ARG A 9 20.099 -1.375 -17.499 1.00 0.00 N ATOM 161 CZ ARG A 9 21.046 -1.127 -16.596 1.00 0.00 C ATOM 162 NH1 ARG A 9 20.767 -0.412 -15.514 1.00 0.00 N ATOM 163 NH2 ARG A 9 22.277 -1.582 -16.783 1.00 0.00 N ATOM 0 H ARG A 9 15.685 -2.895 -19.193 1.00 0.00 H new ATOM 0 HA ARG A 9 16.222 -1.589 -16.636 1.00 0.00 H new ATOM 0 HB2 ARG A 9 16.031 -0.559 -19.492 1.00 0.00 H new ATOM 0 HB3 ARG A 9 16.461 0.420 -18.104 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.027 -1.985 -19.111 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.446 -0.308 -19.396 1.00 0.00 H new ATOM 0 HD2 ARG A 9 18.686 0.068 -16.962 1.00 0.00 H new ATOM 0 HD3 ARG A 9 18.205 -1.586 -16.643 1.00 0.00 H new ATOM 0 HE ARG A 9 20.359 -1.897 -18.336 1.00 0.00 H new ATOM 0 HH11 ARG A 9 19.824 -0.050 -15.371 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.495 -0.224 -14.825 1.00 0.00 H new ATOM 0 HH21 ARG A 9 22.499 -2.122 -17.619 1.00 0.00 H new ATOM 0 HH22 ARG A 9 23.002 -1.392 -16.091 1.00 0.00 H new ATOM 177 N ALA A 10 13.335 -1.659 -17.996 1.00 0.00 N ATOM 178 CA ALA A 10 11.942 -1.263 -17.862 1.00 0.00 C ATOM 179 C ALA A 10 11.338 -1.861 -16.598 1.00 0.00 C ATOM 180 O ALA A 10 10.281 -1.429 -16.134 1.00 0.00 O ATOM 181 CB ALA A 10 11.152 -1.689 -19.090 1.00 0.00 C ATOM 0 H ALA A 10 13.486 -2.474 -18.591 1.00 0.00 H new ATOM 0 HA ALA A 10 11.894 -0.177 -17.782 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.111 -1.386 -18.976 1.00 0.00 H new ATOM 0 HB2 ALA A 10 11.573 -1.214 -19.976 1.00 0.00 H new ATOM 0 HB3 ALA A 10 11.205 -2.772 -19.199 1.00 0.00 H new ATOM 187 N SER A 11 12.028 -2.848 -16.038 1.00 0.00 N ATOM 188 CA SER A 11 11.569 -3.517 -14.831 1.00 0.00 C ATOM 189 C SER A 11 11.563 -2.549 -13.650 1.00 0.00 C ATOM 190 O SER A 11 10.734 -2.659 -12.746 1.00 0.00 O ATOM 191 CB SER A 11 12.463 -4.722 -14.527 1.00 0.00 C ATOM 192 OG SER A 11 13.802 -4.317 -14.293 1.00 0.00 O ATOM 0 H SER A 11 12.911 -3.203 -16.404 1.00 0.00 H new ATOM 0 HA SER A 11 10.549 -3.866 -14.993 1.00 0.00 H new ATOM 0 HB2 SER A 11 12.082 -5.251 -13.653 1.00 0.00 H new ATOM 0 HB3 SER A 11 12.432 -5.422 -15.362 1.00 0.00 H new ATOM 0 HG SER A 11 14.181 -3.948 -15.118 1.00 0.00 H new ATOM 198 N PHE A 12 12.481 -1.587 -13.679 1.00 0.00 N ATOM 199 CA PHE A 12 12.584 -0.595 -12.619 1.00 0.00 C ATOM 200 C PHE A 12 11.324 0.254 -12.551 1.00 0.00 C ATOM 201 O PHE A 12 10.835 0.563 -11.469 1.00 0.00 O ATOM 202 CB PHE A 12 13.806 0.298 -12.830 1.00 0.00 C ATOM 203 CG PHE A 12 15.110 -0.447 -12.775 1.00 0.00 C ATOM 204 CD1 PHE A 12 15.788 -0.775 -13.940 1.00 0.00 C ATOM 205 CD2 PHE A 12 15.655 -0.826 -11.559 1.00 0.00 C ATOM 206 CE1 PHE A 12 16.984 -1.464 -13.891 1.00 0.00 C ATOM 207 CE2 PHE A 12 16.852 -1.516 -11.507 1.00 0.00 C ATOM 208 CZ PHE A 12 17.517 -1.835 -12.675 1.00 0.00 C ATOM 0 H PHE A 12 13.165 -1.475 -14.428 1.00 0.00 H new ATOM 0 HA PHE A 12 12.699 -1.125 -11.674 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.721 0.794 -13.797 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.811 1.079 -12.070 1.00 0.00 H new ATOM 0 HD1 PHE A 12 15.376 -0.488 -14.896 1.00 0.00 H new ATOM 0 HD2 PHE A 12 15.140 -0.580 -10.642 1.00 0.00 H new ATOM 0 HE1 PHE A 12 17.502 -1.712 -14.806 1.00 0.00 H new ATOM 0 HE2 PHE A 12 17.267 -1.806 -10.553 1.00 0.00 H new ATOM 0 HZ PHE A 12 18.452 -2.374 -12.636 1.00 0.00 H new ATOM 218 N PHE A 13 10.786 0.607 -13.712 1.00 0.00 N ATOM 219 CA PHE A 13 9.569 1.408 -13.777 1.00 0.00 C ATOM 220 C PHE A 13 8.380 0.605 -13.277 1.00 0.00 C ATOM 221 O PHE A 13 7.431 1.152 -12.721 1.00 0.00 O ATOM 222 CB PHE A 13 9.309 1.890 -15.206 1.00 0.00 C ATOM 223 CG PHE A 13 10.348 2.843 -15.725 1.00 0.00 C ATOM 224 CD1 PHE A 13 10.236 4.204 -15.489 1.00 0.00 C ATOM 225 CD2 PHE A 13 11.431 2.379 -16.451 1.00 0.00 C ATOM 226 CE1 PHE A 13 11.186 5.085 -15.969 1.00 0.00 C ATOM 227 CE2 PHE A 13 12.385 3.254 -16.933 1.00 0.00 C ATOM 228 CZ PHE A 13 12.262 4.609 -16.692 1.00 0.00 C ATOM 0 H PHE A 13 11.172 0.352 -14.621 1.00 0.00 H new ATOM 0 HA PHE A 13 9.704 2.280 -13.137 1.00 0.00 H new ATOM 0 HB2 PHE A 13 9.260 1.025 -15.868 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.334 2.375 -15.244 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.396 4.580 -14.923 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.531 1.321 -16.643 1.00 0.00 H new ATOM 0 HE1 PHE A 13 11.087 6.144 -15.779 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.226 2.879 -17.498 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.006 5.295 -17.069 1.00 0.00 H new ATOM 238 N LYS A 14 8.454 -0.697 -13.472 1.00 0.00 N ATOM 239 CA LYS A 14 7.409 -1.603 -13.025 1.00 0.00 C ATOM 240 C LYS A 14 7.448 -1.732 -11.504 1.00 0.00 C ATOM 241 O LYS A 14 6.411 -1.681 -10.836 1.00 0.00 O ATOM 242 CB LYS A 14 7.591 -2.973 -13.680 1.00 0.00 C ATOM 243 CG LYS A 14 6.470 -3.953 -13.383 1.00 0.00 C ATOM 244 CD LYS A 14 6.750 -5.323 -13.981 1.00 0.00 C ATOM 245 CE LYS A 14 6.929 -5.256 -15.490 1.00 0.00 C ATOM 246 NZ LYS A 14 7.165 -6.598 -16.082 1.00 0.00 N ATOM 0 H LYS A 14 9.234 -1.157 -13.942 1.00 0.00 H new ATOM 0 HA LYS A 14 6.439 -1.202 -13.318 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.668 -2.841 -14.759 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.534 -3.403 -13.343 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.343 -4.045 -12.304 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.532 -3.566 -13.782 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.648 -5.741 -13.527 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.928 -5.998 -13.742 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.042 -4.812 -15.941 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.768 -4.602 -15.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.282 -6.508 -17.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.026 -7.012 -15.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.353 -7.215 -15.879 1.00 0.00 H new ATOM 260 N GLU A 15 8.653 -1.884 -10.969 1.00 0.00 N ATOM 261 CA GLU A 15 8.859 -1.956 -9.528 1.00 0.00 C ATOM 262 C GLU A 15 8.496 -0.621 -8.881 1.00 0.00 C ATOM 263 O GLU A 15 7.844 -0.573 -7.835 1.00 0.00 O ATOM 264 CB GLU A 15 10.320 -2.305 -9.226 1.00 0.00 C ATOM 265 CG GLU A 15 10.616 -2.509 -7.750 1.00 0.00 C ATOM 266 CD GLU A 15 9.981 -3.767 -7.196 1.00 0.00 C ATOM 267 OE1 GLU A 15 8.750 -3.778 -6.985 1.00 0.00 O ATOM 268 OE2 GLU A 15 10.714 -4.748 -6.959 1.00 0.00 O ATOM 0 H GLU A 15 9.510 -1.960 -11.517 1.00 0.00 H new ATOM 0 HA GLU A 15 8.216 -2.734 -9.116 1.00 0.00 H new ATOM 0 HB2 GLU A 15 10.585 -3.213 -9.768 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.959 -1.508 -9.607 1.00 0.00 H new ATOM 0 HG2 GLU A 15 11.695 -2.556 -7.603 1.00 0.00 H new ATOM 0 HG3 GLU A 15 10.255 -1.647 -7.189 1.00 0.00 H new ATOM 469 N VAL A 30 -11.324 -3.642 0.683 1.00 0.00 N ATOM 470 CA VAL A 30 -12.523 -3.094 0.085 1.00 0.00 C ATOM 471 C VAL A 30 -12.721 -1.681 0.589 1.00 0.00 C ATOM 472 O VAL A 30 -13.222 -1.478 1.693 1.00 0.00 O ATOM 473 CB VAL A 30 -13.782 -3.910 0.441 1.00 0.00 C ATOM 474 CG1 VAL A 30 -14.925 -3.563 -0.497 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.500 -5.400 0.430 1.00 0.00 C ATOM 0 HA VAL A 30 -12.391 -3.123 -0.997 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.078 -3.643 1.456 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.805 -4.149 -0.231 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.156 -2.501 -0.412 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.635 -3.790 -1.523 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.409 -5.944 0.685 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.164 -5.699 -0.563 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.723 -5.629 1.160 1.00 0.00 H new ATOM 485 N CYS A 31 -12.312 -0.717 -0.202 1.00 0.00 N ATOM 486 CA CYS A 31 -12.451 0.668 0.184 1.00 0.00 C ATOM 487 C CYS A 31 -13.467 1.360 -0.696 1.00 0.00 C ATOM 488 O CYS A 31 -13.414 1.283 -1.926 1.00 0.00 O ATOM 489 CB CYS A 31 -11.115 1.388 0.117 1.00 0.00 C ATOM 490 SG CYS A 31 -10.920 2.725 1.315 1.00 0.00 S ATOM 0 H CYS A 31 -11.881 -0.865 -1.115 1.00 0.00 H new ATOM 0 HA CYS A 31 -12.802 0.699 1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -10.317 0.661 0.271 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.986 1.795 -0.886 1.00 0.00 H new ATOM 0 HG CYS A 31 -9.748 3.268 1.172 1.00 0.00 H new ATOM 496 N VAL A 32 -14.382 2.034 -0.044 1.00 0.00 N ATOM 497 CA VAL A 32 -15.495 2.702 -0.710 1.00 0.00 C ATOM 498 C VAL A 32 -15.817 3.988 0.023 1.00 0.00 C ATOM 499 O VAL A 32 -15.368 4.191 1.144 1.00 0.00 O ATOM 500 CB VAL A 32 -16.770 1.824 -0.751 1.00 0.00 C ATOM 501 CG1 VAL A 32 -16.523 0.519 -1.489 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.286 1.558 0.654 1.00 0.00 C ATOM 0 H VAL A 32 -14.384 2.141 0.970 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.188 2.900 -1.737 1.00 0.00 H new ATOM 0 HB VAL A 32 -17.533 2.375 -1.300 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -17.439 -0.072 -1.499 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.218 0.732 -2.513 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -15.735 -0.041 -0.985 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.182 0.940 0.602 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -16.520 1.039 1.231 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.526 2.504 1.139 1.00 0.00 H new ATOM 512 N TYR A 33 -16.595 4.852 -0.594 1.00 0.00 N ATOM 513 CA TYR A 33 -16.969 6.095 0.050 1.00 0.00 C ATOM 514 C TYR A 33 -18.276 5.921 0.803 1.00 0.00 C ATOM 515 O TYR A 33 -19.360 6.136 0.270 1.00 0.00 O ATOM 516 CB TYR A 33 -17.051 7.236 -0.967 1.00 0.00 C ATOM 517 CG TYR A 33 -15.689 7.684 -1.461 1.00 0.00 C ATOM 518 CD1 TYR A 33 -14.926 6.881 -2.301 1.00 0.00 C ATOM 519 CD2 TYR A 33 -15.159 8.908 -1.071 1.00 0.00 C ATOM 520 CE1 TYR A 33 -13.678 7.283 -2.736 1.00 0.00 C ATOM 521 CE2 TYR A 33 -13.913 9.318 -1.505 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.176 8.502 -2.336 1.00 0.00 C ATOM 523 OH TYR A 33 -11.932 8.904 -2.764 1.00 0.00 O ATOM 0 H TYR A 33 -16.978 4.720 -1.530 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.197 6.362 0.771 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -17.653 6.916 -1.817 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.565 8.084 -0.514 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -15.316 5.926 -2.619 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -15.731 9.550 -0.417 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -13.099 6.645 -3.387 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -13.518 10.274 -1.194 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.728 9.788 -2.392 1.00 0.00 H new ATOM 533 N ARG A 34 -18.144 5.517 2.053 1.00 0.00 N ATOM 534 CA ARG A 34 -19.279 5.272 2.919 1.00 0.00 C ATOM 535 C ARG A 34 -19.595 6.537 3.696 1.00 0.00 C ATOM 536 O ARG A 34 -18.780 6.999 4.490 1.00 0.00 O ATOM 537 CB ARG A 34 -18.958 4.105 3.861 1.00 0.00 C ATOM 538 CG ARG A 34 -19.965 3.897 4.976 1.00 0.00 C ATOM 539 CD ARG A 34 -19.746 2.573 5.687 1.00 0.00 C ATOM 540 NE ARG A 34 -20.706 2.369 6.772 1.00 0.00 N ATOM 541 CZ ARG A 34 -20.995 1.179 7.301 1.00 0.00 C ATOM 542 NH1 ARG A 34 -20.428 0.077 6.826 1.00 0.00 N ATOM 543 NH2 ARG A 34 -21.861 1.091 8.302 1.00 0.00 N ATOM 0 H ARG A 34 -17.241 5.349 2.497 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.155 5.002 2.329 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -18.892 3.189 3.274 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -17.976 4.272 4.303 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -19.888 4.713 5.694 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -20.974 3.928 4.566 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -19.831 1.757 4.969 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -18.733 2.540 6.088 1.00 0.00 H new ATOM 0 HE ARG A 34 -21.184 3.188 7.147 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -19.767 0.137 6.052 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -20.654 -0.830 7.235 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -22.306 1.933 8.667 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -22.082 0.181 8.707 1.00 0.00 H new ATOM 557 N ASN A 35 -20.762 7.116 3.425 1.00 0.00 N ATOM 558 CA ASN A 35 -21.163 8.384 4.036 1.00 0.00 C ATOM 559 C ASN A 35 -20.232 9.506 3.557 1.00 0.00 C ATOM 560 O ASN A 35 -20.125 10.570 4.167 1.00 0.00 O ATOM 561 CB ASN A 35 -21.171 8.253 5.574 1.00 0.00 C ATOM 562 CG ASN A 35 -21.699 9.480 6.298 1.00 0.00 C ATOM 563 OD1 ASN A 35 -22.910 9.665 6.430 1.00 0.00 O ATOM 564 ND2 ASN A 35 -20.798 10.299 6.815 1.00 0.00 N ATOM 0 H ASN A 35 -21.451 6.726 2.783 1.00 0.00 H new ATOM 0 HA ASN A 35 -22.177 8.639 3.727 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -21.778 7.391 5.851 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -20.156 8.051 5.916 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -21.097 11.118 7.345 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -19.804 10.112 6.684 1.00 0.00 H new ATOM 571 N GLY A 36 -19.557 9.258 2.441 1.00 0.00 N ATOM 572 CA GLY A 36 -18.686 10.258 1.865 1.00 0.00 C ATOM 573 C GLY A 36 -17.219 10.011 2.159 1.00 0.00 C ATOM 574 O GLY A 36 -16.350 10.535 1.461 1.00 0.00 O ATOM 0 H GLY A 36 -19.599 8.379 1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -18.835 10.282 0.785 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.967 11.239 2.248 1.00 0.00 H new ATOM 578 N VAL A 37 -16.933 9.217 3.182 1.00 0.00 N ATOM 579 CA VAL A 37 -15.555 8.954 3.567 1.00 0.00 C ATOM 580 C VAL A 37 -15.093 7.606 3.030 1.00 0.00 C ATOM 581 O VAL A 37 -15.851 6.638 3.000 1.00 0.00 O ATOM 582 CB VAL A 37 -15.365 9.026 5.100 1.00 0.00 C ATOM 583 CG1 VAL A 37 -16.201 7.976 5.814 1.00 0.00 C ATOM 584 CG2 VAL A 37 -13.899 8.889 5.475 1.00 0.00 C ATOM 0 H VAL A 37 -17.633 8.747 3.756 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.937 9.734 3.123 1.00 0.00 H new ATOM 0 HB VAL A 37 -15.711 10.007 5.426 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -16.043 8.055 6.890 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -17.256 8.136 5.589 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -15.904 6.983 5.476 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -13.794 8.943 6.559 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -13.521 7.930 5.121 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -13.329 9.696 5.015 1.00 0.00 H new ATOM 594 N ARG A 38 -13.850 7.568 2.595 1.00 0.00 N ATOM 595 CA ARG A 38 -13.286 6.388 1.962 1.00 0.00 C ATOM 596 C ARG A 38 -12.889 5.354 3.019 1.00 0.00 C ATOM 597 O ARG A 38 -11.814 5.429 3.620 1.00 0.00 O ATOM 598 CB ARG A 38 -12.097 6.811 1.100 1.00 0.00 C ATOM 599 CG ARG A 38 -11.466 5.690 0.295 1.00 0.00 C ATOM 600 CD ARG A 38 -10.406 6.229 -0.651 1.00 0.00 C ATOM 601 NE ARG A 38 -9.347 6.941 0.064 1.00 0.00 N ATOM 602 CZ ARG A 38 -8.206 7.339 -0.494 1.00 0.00 C ATOM 603 NH1 ARG A 38 -7.952 7.072 -1.768 1.00 0.00 N ATOM 604 NH2 ARG A 38 -7.317 8.001 0.228 1.00 0.00 N ATOM 0 H ARG A 38 -13.201 8.352 2.669 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.028 5.915 1.319 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.423 7.593 0.414 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.336 7.250 1.745 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.019 4.960 0.970 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.235 5.169 -0.274 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -9.971 5.405 -1.216 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.871 6.900 -1.373 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.492 7.145 1.053 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.633 6.558 -2.327 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.075 7.380 -2.189 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.507 8.205 1.209 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.442 8.307 -0.196 1.00 0.00 H new ATOM 618 N VAL A 39 -13.782 4.398 3.231 1.00 0.00 N ATOM 619 CA VAL A 39 -13.651 3.400 4.284 1.00 0.00 C ATOM 620 C VAL A 39 -13.202 2.059 3.704 1.00 0.00 C ATOM 621 O VAL A 39 -13.668 1.648 2.642 1.00 0.00 O ATOM 622 CB VAL A 39 -14.997 3.232 5.024 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.017 2.543 4.143 1.00 0.00 C ATOM 624 CG2 VAL A 39 -14.831 2.486 6.336 1.00 0.00 C ATOM 0 H VAL A 39 -14.628 4.292 2.671 1.00 0.00 H new ATOM 0 HA VAL A 39 -12.895 3.741 4.991 1.00 0.00 H new ATOM 0 HB VAL A 39 -15.363 4.232 5.259 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -16.955 2.437 4.687 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -16.184 3.138 3.245 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -15.648 1.557 3.861 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -15.800 2.389 6.825 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -14.422 1.495 6.142 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -14.151 3.038 6.985 1.00 0.00 H new ATOM 634 N CYS A 40 -12.291 1.383 4.389 1.00 0.00 N ATOM 635 CA CYS A 40 -11.787 0.106 3.910 1.00 0.00 C ATOM 636 C CYS A 40 -12.160 -1.017 4.870 1.00 0.00 C ATOM 637 O CYS A 40 -12.161 -0.834 6.086 1.00 0.00 O ATOM 638 CB CYS A 40 -10.269 0.173 3.723 1.00 0.00 C ATOM 639 SG CYS A 40 -9.350 0.490 5.248 1.00 0.00 S ATOM 0 H CYS A 40 -11.888 1.696 5.273 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.248 -0.107 2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.925 -0.768 3.293 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.037 0.957 3.002 1.00 0.00 H new ATOM 0 HG CYS A 40 -10.049 0.088 6.268 1.00 0.00 H new ATOM 645 N HIS A 41 -12.499 -2.172 4.315 1.00 0.00 N ATOM 646 CA HIS A 41 -12.857 -3.335 5.118 1.00 0.00 C ATOM 647 C HIS A 41 -12.372 -4.620 4.468 1.00 0.00 C ATOM 648 O HIS A 41 -11.941 -4.618 3.310 1.00 0.00 O ATOM 649 CB HIS A 41 -14.371 -3.409 5.379 1.00 0.00 C ATOM 650 CG HIS A 41 -15.237 -3.359 4.158 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.861 -4.470 3.638 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.620 -2.319 3.380 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.588 -4.118 2.597 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.460 -2.818 2.419 1.00 0.00 N ATOM 0 H HIS A 41 -12.534 -2.330 3.308 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.358 -3.221 6.080 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.585 -4.332 5.918 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.650 -2.585 6.036 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.319 -1.288 3.495 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -17.187 -4.782 1.992 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -16.912 -2.272 1.685 1.00 0.00 H new