USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 327 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.821 K(o=-0.82,f=-4.8!) USER MOD Single : A 10 SER OG : rot -52:sc= 0.403 USER MOD Single : A 16 ASN : amide:sc= -4.05 K(o=-4.1,f=-4.8!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -27.475 0.680 2.109 1.00 0.00 N ATOM 2 CA PRO A 1 -26.879 0.573 3.458 1.00 0.00 C ATOM 3 C PRO A 1 -27.801 -0.172 4.420 1.00 0.00 C ATOM 4 O PRO A 1 -27.459 -1.245 4.918 1.00 0.00 O ATOM 5 CB PRO A 1 -26.625 1.994 3.949 1.00 0.00 C ATOM 6 CG PRO A 1 -27.397 2.857 3.001 1.00 0.00 C ATOM 7 CD PRO A 1 -27.499 2.095 1.698 1.00 0.00 C ATOM 0 H2 PRO A 1 -28.421 0.299 2.112 1.00 0.00 H new ATOM 0 H3 PRO A 1 -26.934 0.130 1.442 1.00 0.00 H new ATOM 0 HA PRO A 1 -25.951 0.003 3.414 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -26.966 2.127 4.976 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -25.562 2.237 3.932 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -28.388 3.077 3.398 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -26.894 3.812 2.851 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -28.417 2.340 1.163 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -26.669 2.331 1.032 1.00 0.00 H new ATOM 15 N ASP A 2 -28.969 0.406 4.678 1.00 0.00 N ATOM 16 CA ASP A 2 -29.940 -0.203 5.581 1.00 0.00 C ATOM 17 C ASP A 2 -31.338 0.360 5.335 1.00 0.00 C ATOM 18 O ASP A 2 -31.565 1.562 5.466 1.00 0.00 O ATOM 19 CB ASP A 2 -29.532 0.032 7.036 1.00 0.00 C ATOM 20 CG ASP A 2 -29.825 -1.166 7.920 1.00 0.00 C ATOM 21 OD1 ASP A 2 -30.726 -1.956 7.568 1.00 0.00 O ATOM 22 OD2 ASP A 2 -29.153 -1.314 8.962 1.00 0.00 O ATOM 0 H ASP A 2 -29.267 1.295 4.275 1.00 0.00 H new ATOM 0 HA ASP A 2 -29.959 -1.275 5.385 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -28.467 0.260 7.079 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -30.061 0.903 7.423 1.00 0.00 H new ATOM 27 N LYS A 3 -32.269 -0.519 4.981 1.00 0.00 N ATOM 28 CA LYS A 3 -33.644 -0.112 4.718 1.00 0.00 C ATOM 29 C LYS A 3 -34.518 -1.320 4.401 1.00 0.00 C ATOM 30 O LYS A 3 -35.588 -1.496 4.986 1.00 0.00 O ATOM 31 CB LYS A 3 -33.689 0.884 3.558 1.00 0.00 C ATOM 32 CG LYS A 3 -34.736 1.973 3.732 1.00 0.00 C ATOM 33 CD LYS A 3 -36.145 1.411 3.639 1.00 0.00 C ATOM 34 CE LYS A 3 -37.192 2.504 3.779 1.00 0.00 C ATOM 35 NZ LYS A 3 -38.542 1.947 4.068 1.00 0.00 N ATOM 0 H LYS A 3 -32.096 -1.518 4.870 1.00 0.00 H new ATOM 0 HA LYS A 3 -34.033 0.368 5.616 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -32.709 1.348 3.450 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -33.889 0.343 2.633 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -34.600 2.459 4.698 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -34.597 2.738 2.968 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -36.273 0.904 2.683 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -36.292 0.663 4.419 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -36.901 3.185 4.579 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -37.230 3.090 2.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -39.227 2.725 4.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -38.831 1.317 3.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -38.513 1.409 4.958 1.00 0.00 H new ATOM 49 N ASP A 4 -34.056 -2.152 3.474 1.00 0.00 N ATOM 50 CA ASP A 4 -34.796 -3.346 3.079 1.00 0.00 C ATOM 51 C ASP A 4 -33.937 -4.255 2.206 1.00 0.00 C ATOM 52 O ASP A 4 -33.759 -5.436 2.508 1.00 0.00 O ATOM 53 CB ASP A 4 -36.075 -2.955 2.334 1.00 0.00 C ATOM 54 CG ASP A 4 -37.324 -3.470 3.019 1.00 0.00 C ATOM 55 OD1 ASP A 4 -37.851 -2.764 3.905 1.00 0.00 O ATOM 56 OD2 ASP A 4 -37.777 -4.582 2.671 1.00 0.00 O ATOM 0 H ASP A 4 -33.172 -2.022 2.982 1.00 0.00 H new ATOM 0 HA ASP A 4 -35.065 -3.893 3.982 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -36.129 -1.869 2.256 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -36.034 -3.346 1.318 1.00 0.00 H new ATOM 61 N PHE A 5 -33.405 -3.697 1.124 1.00 0.00 N ATOM 62 CA PHE A 5 -32.563 -4.457 0.207 1.00 0.00 C ATOM 63 C PHE A 5 -31.914 -3.535 -0.823 1.00 0.00 C ATOM 64 O PHE A 5 -32.418 -3.376 -1.935 1.00 0.00 O ATOM 65 CB PHE A 5 -33.388 -5.537 -0.499 1.00 0.00 C ATOM 66 CG PHE A 5 -32.772 -6.905 -0.424 1.00 0.00 C ATOM 67 CD1 PHE A 5 -31.864 -7.325 -1.382 1.00 0.00 C ATOM 68 CD2 PHE A 5 -33.102 -7.772 0.607 1.00 0.00 C ATOM 69 CE1 PHE A 5 -31.296 -8.583 -1.315 1.00 0.00 C ATOM 70 CE2 PHE A 5 -32.537 -9.031 0.679 1.00 0.00 C ATOM 71 CZ PHE A 5 -31.632 -9.437 -0.283 1.00 0.00 C ATOM 0 H PHE A 5 -33.542 -2.721 0.860 1.00 0.00 H new ATOM 0 HA PHE A 5 -31.774 -4.936 0.786 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -34.383 -5.570 -0.056 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -33.514 -5.261 -1.546 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -31.597 -6.661 -2.191 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -33.808 -7.460 1.362 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -30.590 -8.898 -2.069 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -32.803 -9.697 1.487 1.00 0.00 H new ATOM 0 HZ PHE A 5 -31.188 -10.420 -0.228 1.00 0.00 H new ATOM 81 N ILE A 6 -30.793 -2.930 -0.442 1.00 0.00 N ATOM 82 CA ILE A 6 -30.074 -2.024 -1.327 1.00 0.00 C ATOM 83 C ILE A 6 -28.598 -1.940 -0.948 1.00 0.00 C ATOM 84 O ILE A 6 -28.185 -1.055 -0.200 1.00 0.00 O ATOM 85 CB ILE A 6 -30.693 -0.611 -1.300 1.00 0.00 C ATOM 86 CG1 ILE A 6 -29.962 0.314 -2.277 1.00 0.00 C ATOM 87 CG2 ILE A 6 -30.657 -0.039 0.110 1.00 0.00 C ATOM 88 CD1 ILE A 6 -30.885 1.254 -3.023 1.00 0.00 C ATOM 0 H ILE A 6 -30.364 -3.052 0.475 1.00 0.00 H new ATOM 0 HA ILE A 6 -30.157 -2.427 -2.336 1.00 0.00 H new ATOM 0 HB ILE A 6 -31.735 -0.685 -1.613 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -29.225 0.900 -1.728 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -29.414 -0.292 -2.998 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -31.098 0.958 0.110 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -31.224 -0.686 0.780 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -29.624 0.021 0.452 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -30.300 1.880 -3.697 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -31.606 0.674 -3.600 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -31.415 1.886 -2.310 1.00 0.00 H new ATOM 100 N VAL A 7 -27.806 -2.871 -1.471 1.00 0.00 N ATOM 101 CA VAL A 7 -26.383 -2.907 -1.193 1.00 0.00 C ATOM 102 C VAL A 7 -25.572 -3.059 -2.477 1.00 0.00 C ATOM 103 O VAL A 7 -24.681 -3.904 -2.568 1.00 0.00 O ATOM 104 CB VAL A 7 -26.025 -4.053 -0.228 1.00 0.00 C ATOM 105 CG1 VAL A 7 -24.571 -3.958 0.202 1.00 0.00 C ATOM 106 CG2 VAL A 7 -26.948 -4.038 0.982 1.00 0.00 C ATOM 0 H VAL A 7 -28.132 -3.612 -2.092 1.00 0.00 H new ATOM 0 HA VAL A 7 -26.131 -1.957 -0.721 1.00 0.00 H new ATOM 0 HB VAL A 7 -26.162 -4.999 -0.751 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -24.339 -4.777 0.883 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -23.927 -4.022 -0.675 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -24.402 -3.007 0.707 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -26.681 -4.854 1.653 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -26.845 -3.088 1.507 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -27.980 -4.161 0.654 1.00 0.00 H new ATOM 116 N ASN A 8 -25.888 -2.233 -3.470 1.00 0.00 N ATOM 117 CA ASN A 8 -25.190 -2.273 -4.749 1.00 0.00 C ATOM 118 C ASN A 8 -24.952 -0.863 -5.285 1.00 0.00 C ATOM 119 O ASN A 8 -25.328 -0.543 -6.411 1.00 0.00 O ATOM 120 CB ASN A 8 -25.990 -3.091 -5.764 1.00 0.00 C ATOM 121 CG ASN A 8 -27.372 -2.515 -6.012 1.00 0.00 C ATOM 122 OD1 ASN A 8 -27.699 -1.431 -5.530 1.00 0.00 O ATOM 123 ND2 ASN A 8 -28.190 -3.242 -6.764 1.00 0.00 N ATOM 0 H ASN A 8 -26.623 -1.528 -3.413 1.00 0.00 H new ATOM 0 HA ASN A 8 -24.222 -2.749 -4.592 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -25.442 -3.132 -6.706 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -26.086 -4.116 -5.406 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -29.133 -2.907 -6.963 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -27.876 -4.135 -7.143 1.00 0.00 H new ATOM 130 N PRO A 9 -24.319 0.006 -4.476 1.00 0.00 N ATOM 131 CA PRO A 9 -24.032 1.388 -4.872 1.00 0.00 C ATOM 132 C PRO A 9 -22.968 1.471 -5.961 1.00 0.00 C ATOM 133 O PRO A 9 -21.773 1.545 -5.672 1.00 0.00 O ATOM 134 CB PRO A 9 -23.526 2.033 -3.579 1.00 0.00 C ATOM 135 CG PRO A 9 -22.985 0.900 -2.778 1.00 0.00 C ATOM 136 CD PRO A 9 -23.837 -0.291 -3.114 1.00 0.00 C ATOM 0 HA PRO A 9 -24.909 1.880 -5.294 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -22.756 2.777 -3.783 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -24.331 2.543 -3.050 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -21.940 0.713 -3.024 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -23.027 1.121 -1.712 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -23.263 -1.217 -3.084 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -24.663 -0.405 -2.412 1.00 0.00 H new ATOM 144 N SER A 10 -23.410 1.460 -7.215 1.00 0.00 N ATOM 145 CA SER A 10 -22.498 1.536 -8.351 1.00 0.00 C ATOM 146 C SER A 10 -21.568 0.327 -8.389 1.00 0.00 C ATOM 147 O SER A 10 -20.375 0.457 -8.660 1.00 0.00 O ATOM 148 CB SER A 10 -21.677 2.825 -8.287 1.00 0.00 C ATOM 149 OG SER A 10 -20.945 3.025 -9.485 1.00 0.00 O ATOM 0 H SER A 10 -24.396 1.399 -7.470 1.00 0.00 H new ATOM 0 HA SER A 10 -23.095 1.538 -9.263 1.00 0.00 H new ATOM 0 HB2 SER A 10 -22.340 3.674 -8.116 1.00 0.00 H new ATOM 0 HB3 SER A 10 -20.991 2.781 -7.441 1.00 0.00 H new ATOM 0 HG SER A 10 -20.426 2.219 -9.690 1.00 0.00 H new ATOM 155 N ASP A 11 -22.123 -0.849 -8.117 1.00 0.00 N ATOM 156 CA ASP A 11 -21.344 -2.083 -8.122 1.00 0.00 C ATOM 157 C ASP A 11 -20.179 -1.999 -7.139 1.00 0.00 C ATOM 158 O ASP A 11 -19.024 -2.215 -7.508 1.00 0.00 O ATOM 159 CB ASP A 11 -20.822 -2.374 -9.531 1.00 0.00 C ATOM 160 CG ASP A 11 -21.902 -2.912 -10.448 1.00 0.00 C ATOM 161 OD1 ASP A 11 -22.718 -2.105 -10.942 1.00 0.00 O ATOM 162 OD2 ASP A 11 -21.932 -4.140 -10.675 1.00 0.00 O ATOM 0 H ASP A 11 -23.110 -0.974 -7.890 1.00 0.00 H new ATOM 0 HA ASP A 11 -21.998 -2.897 -7.809 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -20.409 -1.460 -9.958 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -20.007 -3.095 -9.472 1.00 0.00 H new ATOM 167 N LEU A 12 -20.492 -1.686 -5.886 1.00 0.00 N ATOM 168 CA LEU A 12 -19.474 -1.575 -4.848 1.00 0.00 C ATOM 169 C LEU A 12 -19.681 -2.637 -3.773 1.00 0.00 C ATOM 170 O LEU A 12 -20.513 -2.476 -2.881 1.00 0.00 O ATOM 171 CB LEU A 12 -19.505 -0.180 -4.221 1.00 0.00 C ATOM 172 CG LEU A 12 -18.539 0.833 -4.841 1.00 0.00 C ATOM 173 CD1 LEU A 12 -18.719 0.889 -6.350 1.00 0.00 C ATOM 174 CD2 LEU A 12 -18.747 2.208 -4.227 1.00 0.00 C ATOM 0 H LEU A 12 -21.443 -1.505 -5.565 1.00 0.00 H new ATOM 0 HA LEU A 12 -18.499 -1.734 -5.308 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -20.519 0.214 -4.298 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -19.279 -0.271 -3.159 1.00 0.00 H new ATOM 0 HG LEU A 12 -17.519 0.511 -4.630 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -18.024 1.614 -6.773 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -18.521 -0.094 -6.777 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -19.741 1.187 -6.584 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -18.053 2.917 -4.678 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -19.770 2.537 -4.409 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -18.567 2.158 -3.153 1.00 0.00 H new ATOM 186 N VAL A 13 -18.922 -3.722 -3.869 1.00 0.00 N ATOM 187 CA VAL A 13 -19.026 -4.813 -2.909 1.00 0.00 C ATOM 188 C VAL A 13 -17.700 -5.560 -2.784 1.00 0.00 C ATOM 189 O VAL A 13 -17.489 -6.583 -3.436 1.00 0.00 O ATOM 190 CB VAL A 13 -20.138 -5.801 -3.310 1.00 0.00 C ATOM 191 CG1 VAL A 13 -19.898 -6.341 -4.713 1.00 0.00 C ATOM 192 CG2 VAL A 13 -20.242 -6.937 -2.300 1.00 0.00 C ATOM 0 H VAL A 13 -18.228 -3.869 -4.602 1.00 0.00 H new ATOM 0 HA VAL A 13 -19.277 -4.373 -1.944 1.00 0.00 H new ATOM 0 HB VAL A 13 -21.087 -5.264 -3.312 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -20.695 -7.037 -4.976 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -19.888 -5.515 -5.424 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -18.939 -6.859 -4.745 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -21.033 -7.622 -2.603 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -19.294 -7.474 -2.257 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -20.473 -6.529 -1.316 1.00 0.00 H new ATOM 202 N LEU A 14 -16.813 -5.039 -1.944 1.00 0.00 N ATOM 203 CA LEU A 14 -15.507 -5.654 -1.728 1.00 0.00 C ATOM 204 C LEU A 14 -14.691 -5.666 -3.017 1.00 0.00 C ATOM 205 O LEU A 14 -14.622 -6.682 -3.709 1.00 0.00 O ATOM 206 CB LEU A 14 -15.668 -7.080 -1.198 1.00 0.00 C ATOM 207 CG LEU A 14 -15.882 -7.190 0.311 1.00 0.00 C ATOM 208 CD1 LEU A 14 -16.309 -8.598 0.689 1.00 0.00 C ATOM 209 CD2 LEU A 14 -14.617 -6.796 1.059 1.00 0.00 C ATOM 0 H LEU A 14 -16.974 -4.191 -1.400 1.00 0.00 H new ATOM 0 HA LEU A 14 -14.974 -5.059 -0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -16.513 -7.546 -1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -14.781 -7.653 -1.466 1.00 0.00 H new ATOM 0 HG LEU A 14 -16.678 -6.503 0.596 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -16.456 -8.656 1.767 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -17.242 -8.844 0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -15.536 -9.305 0.390 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -14.788 -6.880 2.132 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -13.801 -7.458 0.768 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -14.354 -5.767 0.813 1.00 0.00 H new ATOM 221 N ASP A 15 -14.073 -4.532 -3.332 1.00 0.00 N ATOM 222 CA ASP A 15 -13.264 -4.410 -4.532 1.00 0.00 C ATOM 223 C ASP A 15 -11.790 -4.692 -4.241 1.00 0.00 C ATOM 224 O ASP A 15 -10.913 -4.299 -5.010 1.00 0.00 O ATOM 225 CB ASP A 15 -13.416 -3.014 -5.137 1.00 0.00 C ATOM 226 CG ASP A 15 -14.852 -2.703 -5.515 1.00 0.00 C ATOM 227 OD1 ASP A 15 -15.736 -2.823 -4.642 1.00 0.00 O ATOM 228 OD2 ASP A 15 -15.090 -2.338 -6.686 1.00 0.00 O ATOM 0 H ASP A 15 -14.120 -3.683 -2.768 1.00 0.00 H new ATOM 0 HA ASP A 15 -13.618 -5.152 -5.247 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -13.062 -2.271 -4.423 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -12.784 -2.933 -6.022 1.00 0.00 H new ATOM 233 N ASN A 16 -11.525 -5.374 -3.125 1.00 0.00 N ATOM 234 CA ASN A 16 -10.159 -5.713 -2.727 1.00 0.00 C ATOM 235 C ASN A 16 -9.208 -4.532 -2.920 1.00 0.00 C ATOM 236 O ASN A 16 -8.162 -4.661 -3.558 1.00 0.00 O ATOM 237 CB ASN A 16 -9.659 -6.925 -3.519 1.00 0.00 C ATOM 238 CG ASN A 16 -9.601 -6.663 -5.010 1.00 0.00 C ATOM 239 OD1 ASN A 16 -10.612 -6.743 -5.707 1.00 0.00 O ATOM 240 ND2 ASN A 16 -8.411 -6.347 -5.510 1.00 0.00 N ATOM 0 H ASN A 16 -12.242 -5.703 -2.479 1.00 0.00 H new ATOM 0 HA ASN A 16 -10.176 -5.960 -1.666 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.667 -7.202 -3.164 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.315 -7.775 -3.328 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.310 -6.160 -6.508 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.598 -6.292 -4.896 1.00 0.00 H new ATOM 247 N LYS A 17 -9.579 -3.382 -2.367 1.00 0.00 N ATOM 248 CA LYS A 17 -8.764 -2.184 -2.479 1.00 0.00 C ATOM 249 C LYS A 17 -7.878 -2.008 -1.250 1.00 0.00 C ATOM 250 O LYS A 17 -7.630 -0.887 -0.805 1.00 0.00 O ATOM 251 CB LYS A 17 -9.653 -0.952 -2.675 1.00 0.00 C ATOM 252 CG LYS A 17 -9.595 -0.379 -4.082 1.00 0.00 C ATOM 253 CD LYS A 17 -10.351 0.937 -4.179 1.00 0.00 C ATOM 254 CE LYS A 17 -11.845 0.742 -3.966 1.00 0.00 C ATOM 255 NZ LYS A 17 -12.613 0.919 -5.230 1.00 0.00 N ATOM 0 H LYS A 17 -10.441 -3.257 -1.836 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.118 -2.294 -3.350 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.684 -1.217 -2.442 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.354 -0.181 -1.965 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.555 -0.225 -4.371 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.018 -1.096 -4.786 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.965 1.635 -3.436 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.178 1.385 -5.157 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.028 -0.256 -3.567 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.202 1.454 -3.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.626 0.778 -5.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.459 1.879 -5.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.291 0.223 -5.932 1.00 0.00 H new ATOM 269 N ALA A 18 -7.399 -3.122 -0.714 1.00 0.00 N ATOM 270 CA ALA A 18 -6.538 -3.098 0.454 1.00 0.00 C ATOM 271 C ALA A 18 -5.078 -3.263 0.054 1.00 0.00 C ATOM 272 O ALA A 18 -4.241 -2.409 0.347 1.00 0.00 O ATOM 273 CB ALA A 18 -6.948 -4.185 1.437 1.00 0.00 C ATOM 0 H ALA A 18 -7.595 -4.056 -1.073 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.649 -2.129 0.941 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.293 -4.154 2.308 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.978 -4.021 1.752 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.867 -5.160 0.956 1.00 0.00 H new ATOM 279 N ALA A 19 -4.779 -4.368 -0.621 1.00 0.00 N ATOM 280 CA ALA A 19 -3.424 -4.647 -1.066 1.00 0.00 C ATOM 281 C ALA A 19 -3.047 -3.784 -2.266 1.00 0.00 C ATOM 282 O ALA A 19 -1.867 -3.599 -2.558 1.00 0.00 O ATOM 283 CB ALA A 19 -3.271 -6.123 -1.402 1.00 0.00 C ATOM 0 H ALA A 19 -5.461 -5.085 -0.871 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.744 -4.400 -0.251 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.251 -6.317 -1.734 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.484 -6.722 -0.517 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.968 -6.389 -2.197 1.00 0.00 H new ATOM 289 N LEU A 20 -4.053 -3.254 -2.958 1.00 0.00 N ATOM 290 CA LEU A 20 -3.809 -2.408 -4.121 1.00 0.00 C ATOM 291 C LEU A 20 -2.905 -1.239 -3.752 1.00 0.00 C ATOM 292 O LEU A 20 -2.074 -0.807 -4.550 1.00 0.00 O ATOM 293 CB LEU A 20 -5.133 -1.889 -4.690 1.00 0.00 C ATOM 294 CG LEU A 20 -5.164 -1.727 -6.210 1.00 0.00 C ATOM 295 CD1 LEU A 20 -4.009 -0.856 -6.677 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.119 -3.087 -6.890 1.00 0.00 C ATOM 0 H LEU A 20 -5.038 -3.395 -2.735 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.310 -3.008 -4.882 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.930 -2.572 -4.396 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.355 -0.925 -4.232 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.097 -1.235 -6.486 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.047 -0.752 -7.761 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.086 0.128 -6.215 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.065 -1.319 -6.390 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.142 -2.954 -7.972 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.203 -3.605 -6.607 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.980 -3.678 -6.579 1.00 0.00 H new ATOM 308 N ARG A 21 -3.071 -0.735 -2.533 1.00 0.00 N ATOM 309 CA ARG A 21 -2.271 0.375 -2.054 1.00 0.00 C ATOM 310 C ARG A 21 -1.001 -0.125 -1.382 1.00 0.00 C ATOM 311 O ARG A 21 0.045 0.519 -1.446 1.00 0.00 O ATOM 312 CB ARG A 21 -3.076 1.241 -1.083 1.00 0.00 C ATOM 313 CG ARG A 21 -2.374 2.531 -0.691 1.00 0.00 C ATOM 314 CD ARG A 21 -2.813 3.693 -1.567 1.00 0.00 C ATOM 315 NE ARG A 21 -3.924 4.434 -0.977 1.00 0.00 N ATOM 316 CZ ARG A 21 -4.473 5.512 -1.530 1.00 0.00 C ATOM 317 NH1 ARG A 21 -4.018 5.978 -2.686 1.00 0.00 N ATOM 318 NH2 ARG A 21 -5.483 6.126 -0.926 1.00 0.00 N ATOM 0 H ARG A 21 -3.755 -1.082 -1.861 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.991 0.984 -2.914 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.037 1.484 -1.537 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.286 0.663 -0.183 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.588 2.760 0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.295 2.399 -0.774 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.971 4.367 -1.724 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.108 3.317 -2.547 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.302 4.106 -0.088 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.243 5.509 -3.155 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.443 6.805 -3.105 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.838 5.771 -0.038 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.904 6.953 -1.350 1.00 0.00 H new ATOM 332 N ASP A 22 -1.099 -1.282 -0.746 1.00 0.00 N ATOM 333 CA ASP A 22 0.047 -1.873 -0.072 1.00 0.00 C ATOM 334 C ASP A 22 1.054 -2.371 -1.091 1.00 0.00 C ATOM 335 O ASP A 22 2.261 -2.349 -0.851 1.00 0.00 O ATOM 336 CB ASP A 22 -0.395 -3.014 0.848 1.00 0.00 C ATOM 337 CG ASP A 22 0.282 -2.958 2.202 1.00 0.00 C ATOM 338 OD1 ASP A 22 1.522 -2.810 2.241 1.00 0.00 O ATOM 339 OD2 ASP A 22 -0.427 -3.061 3.226 1.00 0.00 O ATOM 0 H ASP A 22 -1.957 -1.829 -0.682 1.00 0.00 H new ATOM 0 HA ASP A 22 0.521 -1.107 0.541 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.476 -2.971 0.983 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.171 -3.969 0.372 1.00 0.00 H new ATOM 344 N TYR A 23 0.552 -2.795 -2.241 1.00 0.00 N ATOM 345 CA TYR A 23 1.412 -3.269 -3.312 1.00 0.00 C ATOM 346 C TYR A 23 2.330 -2.144 -3.755 1.00 0.00 C ATOM 347 O TYR A 23 3.469 -2.371 -4.164 1.00 0.00 O ATOM 348 CB TYR A 23 0.580 -3.775 -4.492 1.00 0.00 C ATOM 349 CG TYR A 23 1.321 -4.740 -5.389 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.352 -6.100 -5.104 1.00 0.00 C ATOM 351 CD2 TYR A 23 1.992 -4.290 -6.520 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.030 -6.984 -5.923 1.00 0.00 C ATOM 353 CE2 TYR A 23 2.672 -5.169 -7.342 1.00 0.00 C ATOM 354 CZ TYR A 23 2.687 -6.515 -7.038 1.00 0.00 C ATOM 355 OH TYR A 23 3.363 -7.392 -7.855 1.00 0.00 O ATOM 0 H TYR A 23 -0.445 -2.820 -2.455 1.00 0.00 H new ATOM 0 HA TYR A 23 2.012 -4.101 -2.944 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.317 -4.263 -4.110 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.250 -2.922 -5.085 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.839 -6.472 -4.230 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.982 -3.237 -6.760 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.044 -8.038 -5.689 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.189 -4.804 -8.217 1.00 0.00 H new ATOM 0 HH TYR A 23 3.771 -6.899 -8.598 1.00 0.00 H new ATOM 365 N LEU A 24 1.822 -0.921 -3.649 1.00 0.00 N ATOM 366 CA LEU A 24 2.584 0.257 -4.012 1.00 0.00 C ATOM 367 C LEU A 24 3.532 0.642 -2.886 1.00 0.00 C ATOM 368 O LEU A 24 4.601 1.206 -3.121 1.00 0.00 O ATOM 369 CB LEU A 24 1.649 1.424 -4.335 1.00 0.00 C ATOM 370 CG LEU A 24 2.347 2.702 -4.808 1.00 0.00 C ATOM 371 CD1 LEU A 24 2.288 2.814 -6.323 1.00 0.00 C ATOM 372 CD2 LEU A 24 1.719 3.925 -4.155 1.00 0.00 C ATOM 0 H LEU A 24 0.880 -0.724 -3.312 1.00 0.00 H new ATOM 0 HA LEU A 24 3.170 0.025 -4.901 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.947 1.105 -5.106 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.062 1.656 -3.446 1.00 0.00 H new ATOM 0 HG LEU A 24 3.394 2.653 -4.510 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.789 3.729 -6.640 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.785 1.954 -6.771 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.247 2.840 -6.646 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.227 4.824 -4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.664 3.979 -4.422 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.816 3.849 -3.072 1.00 0.00 H new ATOM 384 N ARG A 25 3.135 0.327 -1.657 1.00 0.00 N ATOM 385 CA ARG A 25 3.947 0.631 -0.492 1.00 0.00 C ATOM 386 C ARG A 25 5.017 -0.435 -0.282 1.00 0.00 C ATOM 387 O ARG A 25 6.060 -0.176 0.318 1.00 0.00 O ATOM 388 CB ARG A 25 3.070 0.750 0.757 1.00 0.00 C ATOM 389 CG ARG A 25 3.446 1.918 1.654 1.00 0.00 C ATOM 390 CD ARG A 25 2.705 1.862 2.980 1.00 0.00 C ATOM 391 NE ARG A 25 3.267 2.790 3.959 1.00 0.00 N ATOM 392 CZ ARG A 25 2.619 3.204 5.045 1.00 0.00 C ATOM 393 NH1 ARG A 25 1.390 2.774 5.298 1.00 0.00 N ATOM 394 NH2 ARG A 25 3.205 4.049 5.884 1.00 0.00 N ATOM 0 H ARG A 25 2.253 -0.140 -1.446 1.00 0.00 H new ATOM 0 HA ARG A 25 4.442 1.586 -0.666 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.029 0.857 0.451 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.140 -0.175 1.330 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.521 1.908 1.836 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.217 2.856 1.147 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.653 2.098 2.818 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.746 0.847 3.376 1.00 0.00 H new ATOM 0 HE ARG A 25 4.211 3.141 3.801 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.936 2.122 4.658 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.899 3.095 6.132 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.151 4.380 5.696 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.709 4.367 6.717 1.00 0.00 H new ATOM 408 N GLN A 26 4.748 -1.638 -0.779 1.00 0.00 N ATOM 409 CA GLN A 26 5.677 -2.745 -0.651 1.00 0.00 C ATOM 410 C GLN A 26 6.468 -2.965 -1.939 1.00 0.00 C ATOM 411 O GLN A 26 7.342 -3.829 -1.998 1.00 0.00 O ATOM 412 CB GLN A 26 4.930 -4.024 -0.271 1.00 0.00 C ATOM 413 CG GLN A 26 4.244 -3.948 1.083 1.00 0.00 C ATOM 414 CD GLN A 26 4.096 -5.307 1.738 1.00 0.00 C ATOM 415 OE1 GLN A 26 4.646 -5.555 2.813 1.00 0.00 O ATOM 416 NE2 GLN A 26 3.351 -6.197 1.094 1.00 0.00 N ATOM 0 H GLN A 26 3.888 -1.867 -1.276 1.00 0.00 H new ATOM 0 HA GLN A 26 6.384 -2.493 0.139 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.184 -4.240 -1.036 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.632 -4.858 -0.267 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.816 -3.293 1.740 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.259 -3.498 0.962 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.914 -5.949 0.206 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.216 -7.129 1.487 1.00 0.00 H new ATOM 425 N ILE A 27 6.160 -2.182 -2.975 1.00 0.00 N ATOM 426 CA ILE A 27 6.851 -2.300 -4.254 1.00 0.00 C ATOM 427 C ILE A 27 8.364 -2.295 -4.057 1.00 0.00 C ATOM 428 O ILE A 27 9.083 -3.110 -4.634 1.00 0.00 O ATOM 429 CB ILE A 27 6.432 -1.165 -5.223 1.00 0.00 C ATOM 430 CG1 ILE A 27 6.341 -1.697 -6.655 1.00 0.00 C ATOM 431 CG2 ILE A 27 7.386 0.025 -5.154 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.931 -2.041 -7.084 1.00 0.00 C ATOM 0 H ILE A 27 5.438 -1.462 -2.950 1.00 0.00 H new ATOM 0 HA ILE A 27 6.562 -3.252 -4.698 1.00 0.00 H new ATOM 0 HB ILE A 27 5.449 -0.812 -4.911 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.748 -0.951 -7.338 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.966 -2.585 -6.744 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.055 0.797 -5.849 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.393 0.427 -4.141 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.391 -0.299 -5.423 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.943 -2.412 -8.109 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.527 -2.810 -6.425 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.306 -1.150 -7.027 1.00 0.00 H new ATOM 444 N ASN A 28 8.833 -1.368 -3.232 1.00 0.00 N ATOM 445 CA ASN A 28 10.254 -1.248 -2.945 1.00 0.00 C ATOM 446 C ASN A 28 10.694 -2.303 -1.940 1.00 0.00 C ATOM 447 O ASN A 28 11.851 -2.725 -1.941 1.00 0.00 O ATOM 448 CB ASN A 28 10.578 0.152 -2.420 1.00 0.00 C ATOM 449 CG ASN A 28 10.997 1.101 -3.526 1.00 0.00 C ATOM 450 OD1 ASN A 28 10.197 1.456 -4.392 1.00 0.00 O ATOM 451 ND2 ASN A 28 12.258 1.518 -3.504 1.00 0.00 N ATOM 0 H ASN A 28 8.247 -0.687 -2.749 1.00 0.00 H new ATOM 0 HA ASN A 28 10.802 -1.409 -3.873 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.704 0.557 -1.909 1.00 0.00 H new ATOM 0 HB3 ASN A 28 11.376 0.084 -1.681 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.596 2.157 -4.223 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.888 1.199 -2.768 1.00 0.00 H new ATOM 458 N GLU A 29 9.769 -2.739 -1.092 1.00 0.00 N ATOM 459 CA GLU A 29 10.076 -3.758 -0.103 1.00 0.00 C ATOM 460 C GLU A 29 9.810 -5.147 -0.666 1.00 0.00 C ATOM 461 O GLU A 29 9.549 -6.098 0.069 1.00 0.00 O ATOM 462 CB GLU A 29 9.272 -3.535 1.179 1.00 0.00 C ATOM 463 CG GLU A 29 9.984 -4.015 2.434 1.00 0.00 C ATOM 464 CD GLU A 29 10.044 -2.954 3.515 1.00 0.00 C ATOM 465 OE1 GLU A 29 9.109 -2.128 3.588 1.00 0.00 O ATOM 466 OE2 GLU A 29 11.024 -2.949 4.289 1.00 0.00 O ATOM 0 H GLU A 29 8.806 -2.403 -1.072 1.00 0.00 H new ATOM 0 HA GLU A 29 11.135 -3.682 0.144 1.00 0.00 H new ATOM 0 HB2 GLU A 29 9.052 -2.472 1.280 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.316 -4.052 1.093 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.472 -4.895 2.823 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.997 -4.323 2.176 1.00 0.00 H new ATOM 473 N TYR A 30 9.904 -5.243 -1.982 1.00 0.00 N ATOM 474 CA TYR A 30 9.708 -6.489 -2.690 1.00 0.00 C ATOM 475 C TYR A 30 10.948 -6.802 -3.515 1.00 0.00 C ATOM 476 O TYR A 30 11.330 -7.960 -3.676 1.00 0.00 O ATOM 477 CB TYR A 30 8.471 -6.416 -3.587 1.00 0.00 C ATOM 478 CG TYR A 30 7.452 -7.497 -3.302 1.00 0.00 C ATOM 479 CD1 TYR A 30 6.655 -7.445 -2.165 1.00 0.00 C ATOM 480 CD2 TYR A 30 7.288 -8.570 -4.169 1.00 0.00 C ATOM 481 CE1 TYR A 30 5.723 -8.431 -1.900 1.00 0.00 C ATOM 482 CE2 TYR A 30 6.359 -9.559 -3.911 1.00 0.00 C ATOM 483 CZ TYR A 30 5.579 -9.486 -2.776 1.00 0.00 C ATOM 484 OH TYR A 30 4.654 -10.470 -2.517 1.00 0.00 O ATOM 0 H TYR A 30 10.120 -4.452 -2.589 1.00 0.00 H new ATOM 0 HA TYR A 30 9.547 -7.287 -1.965 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.999 -5.441 -3.462 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.783 -6.488 -4.629 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.766 -6.620 -1.477 1.00 0.00 H new ATOM 0 HD2 TYR A 30 7.897 -8.632 -5.059 1.00 0.00 H new ATOM 0 HE1 TYR A 30 5.111 -8.375 -1.012 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.244 -10.386 -4.596 1.00 0.00 H new ATOM 0 HH TYR A 30 4.679 -11.139 -3.233 1.00 0.00 H new ATOM 494 N PHE A 31 11.579 -5.748 -4.021 1.00 0.00 N ATOM 495 CA PHE A 31 12.785 -5.886 -4.813 1.00 0.00 C ATOM 496 C PHE A 31 14.013 -5.999 -3.912 1.00 0.00 C ATOM 497 O PHE A 31 15.066 -6.465 -4.344 1.00 0.00 O ATOM 498 CB PHE A 31 12.937 -4.695 -5.764 1.00 0.00 C ATOM 499 CG PHE A 31 12.532 -5.001 -7.178 1.00 0.00 C ATOM 500 CD1 PHE A 31 13.278 -5.875 -7.952 1.00 0.00 C ATOM 501 CD2 PHE A 31 11.406 -4.415 -7.730 1.00 0.00 C ATOM 502 CE1 PHE A 31 12.908 -6.158 -9.253 1.00 0.00 C ATOM 503 CE2 PHE A 31 11.030 -4.694 -9.031 1.00 0.00 C ATOM 504 CZ PHE A 31 11.782 -5.566 -9.793 1.00 0.00 C ATOM 0 H PHE A 31 11.269 -4.785 -3.893 1.00 0.00 H new ATOM 0 HA PHE A 31 12.704 -6.799 -5.402 1.00 0.00 H new ATOM 0 HB2 PHE A 31 12.335 -3.865 -5.394 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.975 -4.364 -5.756 1.00 0.00 H new ATOM 0 HD1 PHE A 31 14.158 -6.340 -7.534 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.815 -3.732 -7.138 1.00 0.00 H new ATOM 0 HE1 PHE A 31 13.498 -6.841 -9.847 1.00 0.00 H new ATOM 0 HE2 PHE A 31 10.149 -4.231 -9.451 1.00 0.00 H new ATOM 0 HZ PHE A 31 11.491 -5.785 -10.810 1.00 0.00 H new ATOM 514 N ALA A 32 13.871 -5.572 -2.659 1.00 0.00 N ATOM 515 CA ALA A 32 14.974 -5.633 -1.707 1.00 0.00 C ATOM 516 C ALA A 32 15.441 -7.071 -1.503 1.00 0.00 C ATOM 517 O ALA A 32 16.635 -7.330 -1.352 1.00 0.00 O ATOM 518 CB ALA A 32 14.560 -5.017 -0.380 1.00 0.00 C ATOM 0 H ALA A 32 13.007 -5.182 -2.282 1.00 0.00 H new ATOM 0 HA ALA A 32 15.808 -5.061 -2.115 1.00 0.00 H new ATOM 0 HB1 ALA A 32 15.393 -5.069 0.321 1.00 0.00 H new ATOM 0 HB2 ALA A 32 14.280 -3.975 -0.534 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.709 -5.565 0.026 1.00 0.00 H new ATOM 524 N ILE A 33 14.492 -8.001 -1.494 1.00 0.00 N ATOM 525 CA ILE A 33 14.800 -9.408 -1.304 1.00 0.00 C ATOM 526 C ILE A 33 15.256 -10.062 -2.605 1.00 0.00 C ATOM 527 O ILE A 33 16.415 -10.454 -2.741 1.00 0.00 O ATOM 528 CB ILE A 33 13.585 -10.181 -0.753 1.00 0.00 C ATOM 529 CG1 ILE A 33 12.978 -9.441 0.442 1.00 0.00 C ATOM 530 CG2 ILE A 33 13.990 -11.594 -0.362 1.00 0.00 C ATOM 531 CD1 ILE A 33 11.544 -9.010 0.220 1.00 0.00 C ATOM 0 H ILE A 33 13.499 -7.801 -1.617 1.00 0.00 H new ATOM 0 HA ILE A 33 15.612 -9.453 -0.579 1.00 0.00 H new ATOM 0 HB ILE A 33 12.829 -10.245 -1.535 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.024 -10.086 1.320 1.00 0.00 H new ATOM 0 HG13 ILE A 33 13.584 -8.562 0.661 1.00 0.00 H new ATOM 0 HG21 ILE A 33 13.122 -12.127 0.025 1.00 0.00 H new ATOM 0 HG22 ILE A 33 14.377 -12.117 -1.237 1.00 0.00 H new ATOM 0 HG23 ILE A 33 14.762 -11.552 0.406 1.00 0.00 H new ATOM 0 HD11 ILE A 33 11.178 -8.492 1.107 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.494 -8.340 -0.638 1.00 0.00 H new ATOM 0 HD13 ILE A 33 10.925 -9.887 0.031 1.00 0.00 H new ATOM 543 N ILE A 34 14.335 -10.182 -3.556 1.00 0.00 N ATOM 544 CA ILE A 34 14.631 -10.790 -4.839 1.00 0.00 C ATOM 545 C ILE A 34 15.672 -9.991 -5.619 1.00 0.00 C ATOM 546 O ILE A 34 16.261 -10.495 -6.576 1.00 0.00 O ATOM 547 CB ILE A 34 13.355 -10.919 -5.688 1.00 0.00 C ATOM 548 CG1 ILE A 34 12.536 -9.627 -5.636 1.00 0.00 C ATOM 549 CG2 ILE A 34 12.521 -12.101 -5.220 1.00 0.00 C ATOM 550 CD1 ILE A 34 11.959 -9.224 -6.975 1.00 0.00 C ATOM 0 H ILE A 34 13.372 -9.862 -3.456 1.00 0.00 H new ATOM 0 HA ILE A 34 15.037 -11.781 -4.633 1.00 0.00 H new ATOM 0 HB ILE A 34 13.649 -11.093 -6.723 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.723 -9.750 -4.921 1.00 0.00 H new ATOM 0 HG13 ILE A 34 13.168 -8.820 -5.264 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.622 -12.177 -5.832 1.00 0.00 H new ATOM 0 HG22 ILE A 34 13.103 -13.018 -5.315 1.00 0.00 H new ATOM 0 HG23 ILE A 34 12.239 -11.957 -4.177 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.391 -8.300 -6.863 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.769 -9.068 -7.688 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.301 -10.013 -7.340 1.00 0.00 H new ATOM 562 N GLY A 35 15.898 -8.746 -5.209 1.00 0.00 N ATOM 563 CA GLY A 35 16.869 -7.907 -5.888 1.00 0.00 C ATOM 564 C GLY A 35 18.234 -8.562 -5.987 1.00 0.00 C ATOM 565 O GLY A 35 19.009 -8.263 -6.897 1.00 0.00 O ATOM 0 H GLY A 35 15.427 -8.304 -4.420 1.00 0.00 H new ATOM 0 HA2 GLY A 35 16.507 -7.676 -6.890 1.00 0.00 H new ATOM 0 HA3 GLY A 35 16.962 -6.960 -5.356 1.00 0.00 H new ATOM 569 N ARG A 36 18.528 -9.456 -5.051 1.00 0.00 N ATOM 570 CA ARG A 36 19.809 -10.155 -5.037 1.00 0.00 C ATOM 571 C ARG A 36 19.633 -11.605 -4.589 1.00 0.00 C ATOM 572 O ARG A 36 19.869 -11.938 -3.427 1.00 0.00 O ATOM 573 CB ARG A 36 20.798 -9.433 -4.119 1.00 0.00 C ATOM 574 CG ARG A 36 22.130 -9.125 -4.784 1.00 0.00 C ATOM 575 CD ARG A 36 22.157 -7.715 -5.354 1.00 0.00 C ATOM 576 NE ARG A 36 23.243 -6.917 -4.790 1.00 0.00 N ATOM 577 CZ ARG A 36 23.289 -5.588 -4.841 1.00 0.00 C ATOM 578 NH1 ARG A 36 22.315 -4.904 -5.428 1.00 0.00 N ATOM 579 NH2 ARG A 36 24.313 -4.940 -4.303 1.00 0.00 N ATOM 0 H ARG A 36 17.898 -9.715 -4.292 1.00 0.00 H new ATOM 0 HA ARG A 36 20.207 -10.157 -6.052 1.00 0.00 H new ATOM 0 HB2 ARG A 36 20.349 -8.501 -3.775 1.00 0.00 H new ATOM 0 HB3 ARG A 36 20.975 -10.046 -3.235 1.00 0.00 H new ATOM 0 HG2 ARG A 36 22.935 -9.240 -4.058 1.00 0.00 H new ATOM 0 HG3 ARG A 36 22.314 -9.844 -5.582 1.00 0.00 H new ATOM 0 HD2 ARG A 36 22.268 -7.764 -6.437 1.00 0.00 H new ATOM 0 HD3 ARG A 36 21.205 -7.224 -5.153 1.00 0.00 H new ATOM 0 HE ARG A 36 24.011 -7.407 -4.330 1.00 0.00 H new ATOM 0 HH11 ARG A 36 21.525 -5.397 -5.844 1.00 0.00 H new ATOM 0 HH12 ARG A 36 22.357 -3.885 -5.463 1.00 0.00 H new ATOM 0 HH21 ARG A 36 25.065 -5.460 -3.850 1.00 0.00 H new ATOM 0 HH22 ARG A 36 24.349 -3.921 -4.342 1.00 0.00 H new ATOM 593 N PRO A 37 19.213 -12.490 -5.511 1.00 0.00 N ATOM 594 CA PRO A 37 19.008 -13.911 -5.204 1.00 0.00 C ATOM 595 C PRO A 37 20.269 -14.571 -4.658 1.00 0.00 C ATOM 596 O PRO A 37 21.313 -13.932 -4.538 1.00 0.00 O ATOM 597 CB PRO A 37 18.626 -14.522 -6.555 1.00 0.00 C ATOM 598 CG PRO A 37 18.123 -13.378 -7.368 1.00 0.00 C ATOM 599 CD PRO A 37 18.909 -12.180 -6.917 1.00 0.00 C ATOM 0 HA PRO A 37 18.252 -14.054 -4.432 1.00 0.00 H new ATOM 0 HB2 PRO A 37 19.484 -14.997 -7.030 1.00 0.00 H new ATOM 0 HB3 PRO A 37 17.861 -15.290 -6.439 1.00 0.00 H new ATOM 0 HG2 PRO A 37 18.266 -13.562 -8.433 1.00 0.00 H new ATOM 0 HG3 PRO A 37 17.055 -13.227 -7.212 1.00 0.00 H new ATOM 0 HD2 PRO A 37 19.817 -12.048 -7.506 1.00 0.00 H new ATOM 0 HD3 PRO A 37 18.332 -11.260 -7.011 1.00 0.00 H new ATOM 607 N ARG A 38 20.164 -15.854 -4.332 1.00 0.00 N ATOM 608 CA ARG A 38 21.300 -16.602 -3.800 1.00 0.00 C ATOM 609 C ARG A 38 20.926 -18.062 -3.562 1.00 0.00 C ATOM 610 O ARG A 38 20.595 -18.455 -2.442 1.00 0.00 O ATOM 611 CB ARG A 38 21.792 -15.965 -2.498 1.00 0.00 C ATOM 612 CG ARG A 38 23.089 -15.188 -2.656 1.00 0.00 C ATOM 613 CD ARG A 38 23.126 -13.973 -1.743 1.00 0.00 C ATOM 614 NE ARG A 38 23.695 -14.287 -0.435 1.00 0.00 N ATOM 615 CZ ARG A 38 24.056 -13.368 0.457 1.00 0.00 C ATOM 616 NH1 ARG A 38 23.910 -12.077 0.186 1.00 0.00 N ATOM 617 NH2 ARG A 38 24.565 -13.741 1.623 1.00 0.00 N ATOM 0 H ARG A 38 19.306 -16.398 -4.426 1.00 0.00 H new ATOM 0 HA ARG A 38 22.104 -16.569 -4.536 1.00 0.00 H new ATOM 0 HB2 ARG A 38 21.021 -15.296 -2.116 1.00 0.00 H new ATOM 0 HB3 ARG A 38 21.934 -16.746 -1.751 1.00 0.00 H new ATOM 0 HG2 ARG A 38 23.934 -15.839 -2.431 1.00 0.00 H new ATOM 0 HG3 ARG A 38 23.199 -14.869 -3.692 1.00 0.00 H new ATOM 0 HD2 ARG A 38 23.713 -13.184 -2.213 1.00 0.00 H new ATOM 0 HD3 ARG A 38 22.115 -13.585 -1.615 1.00 0.00 H new ATOM 0 HE ARG A 38 23.823 -15.269 -0.191 1.00 0.00 H new ATOM 0 HH11 ARG A 38 23.519 -11.785 -0.710 1.00 0.00 H new ATOM 0 HH12 ARG A 38 24.188 -11.377 0.874 1.00 0.00 H new ATOM 0 HH21 ARG A 38 24.680 -14.732 1.836 1.00 0.00 H new ATOM 0 HH22 ARG A 38 24.842 -13.037 2.307 1.00 0.00 H new ATOM 631 N PHE A 39 20.980 -18.862 -4.622 1.00 0.00 N ATOM 632 CA PHE A 39 20.649 -20.279 -4.530 1.00 0.00 C ATOM 633 C PHE A 39 19.207 -20.473 -4.073 1.00 0.00 C ATOM 634 O PHE A 39 18.498 -19.507 -3.787 1.00 0.00 O ATOM 635 CB PHE A 39 21.602 -20.985 -3.566 1.00 0.00 C ATOM 636 CG PHE A 39 22.974 -21.211 -4.136 1.00 0.00 C ATOM 637 CD1 PHE A 39 23.144 -21.956 -5.291 1.00 0.00 C ATOM 638 CD2 PHE A 39 24.091 -20.678 -3.514 1.00 0.00 C ATOM 639 CE1 PHE A 39 24.406 -22.164 -5.816 1.00 0.00 C ATOM 640 CE2 PHE A 39 25.355 -20.882 -4.036 1.00 0.00 C ATOM 641 CZ PHE A 39 25.512 -21.627 -5.188 1.00 0.00 C ATOM 0 H PHE A 39 21.250 -18.552 -5.556 1.00 0.00 H new ATOM 0 HA PHE A 39 20.758 -20.717 -5.522 1.00 0.00 H new ATOM 0 HB2 PHE A 39 21.689 -20.393 -2.655 1.00 0.00 H new ATOM 0 HB3 PHE A 39 21.173 -21.946 -3.282 1.00 0.00 H new ATOM 0 HD1 PHE A 39 22.282 -22.379 -5.786 1.00 0.00 H new ATOM 0 HD2 PHE A 39 23.973 -20.097 -2.611 1.00 0.00 H new ATOM 0 HE1 PHE A 39 24.527 -22.747 -6.717 1.00 0.00 H new ATOM 0 HE2 PHE A 39 26.218 -20.459 -3.543 1.00 0.00 H new ATOM 0 HZ PHE A 39 26.498 -21.789 -5.597 1.00 0.00 H new HETATM 651 N NH2 A 40 18.771 -21.726 -4.004 1.00 0.00 N TER 654 NH2 A 40