USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 177 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 Set 1.1: A 13 LYS NZ :NH3+ -137:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 PHE N :NH3+ 150:sc= 0.151 (180deg=0.0307) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.0284 X(o=-0.028,f=-0.044) USER MOD Single : A 11 GLN : amide:sc= -0.418 K(o=-0.42,f=-1.6!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.278 X(o=-0.28,f=-0.15) USER MOD Single : A 22 HIS : no HD1:sc=-0.00143 X(o=-0.0014,f=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -13.140 2.613 -4.920 1.00 0.00 N ATOM 2 CA PHE A 1 -13.636 1.209 -5.003 1.00 0.00 C ATOM 3 C PHE A 1 -15.110 1.194 -4.681 1.00 0.00 C ATOM 4 O PHE A 1 -15.828 2.158 -4.947 1.00 0.00 O ATOM 5 CB PHE A 1 -12.851 0.272 -4.028 1.00 0.00 C ATOM 6 CG PHE A 1 -11.369 0.240 -4.312 1.00 0.00 C ATOM 7 CD1 PHE A 1 -10.876 -0.427 -5.448 1.00 0.00 C ATOM 8 CD2 PHE A 1 -10.457 0.842 -3.428 1.00 0.00 C ATOM 9 CE1 PHE A 1 -9.498 -0.494 -5.692 1.00 0.00 C ATOM 10 CE2 PHE A 1 -9.079 0.777 -3.670 1.00 0.00 C ATOM 11 CZ PHE A 1 -8.599 0.108 -4.803 1.00 0.00 C ATOM 0 H1 PHE A 1 -12.140 2.612 -4.634 1.00 0.00 H new ATOM 0 H2 PHE A 1 -13.233 3.070 -5.850 1.00 0.00 H new ATOM 0 H3 PHE A 1 -13.700 3.138 -4.219 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.475 0.833 -6.013 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.012 0.605 -3.003 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.252 -0.739 -4.102 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -11.565 -0.891 -6.138 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -10.822 1.360 -2.554 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -9.129 -1.010 -6.566 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -8.387 1.242 -2.984 1.00 0.00 H new ATOM 0 HZ PHE A 1 -7.537 0.056 -4.991 1.00 0.00 H new ATOM 23 N GLU A 2 -15.594 0.076 -4.092 1.00 0.00 N ATOM 24 CA GLU A 2 -16.941 -0.092 -3.599 1.00 0.00 C ATOM 25 C GLU A 2 -16.884 -0.086 -2.092 1.00 0.00 C ATOM 26 O GLU A 2 -17.842 -0.479 -1.431 1.00 0.00 O ATOM 27 CB GLU A 2 -17.519 -1.458 -4.033 1.00 0.00 C ATOM 28 CG GLU A 2 -17.589 -1.661 -5.559 1.00 0.00 C ATOM 29 CD GLU A 2 -18.488 -0.602 -6.197 1.00 0.00 C ATOM 30 OE1 GLU A 2 -19.704 -0.580 -5.868 1.00 0.00 O ATOM 31 OE2 GLU A 2 -17.972 0.195 -7.025 1.00 0.00 O ATOM 0 H GLU A 2 -15.018 -0.754 -3.952 1.00 0.00 H new ATOM 0 HA GLU A 2 -17.566 0.708 -3.994 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -16.909 -2.251 -3.600 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -18.521 -1.564 -3.618 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -16.588 -1.603 -5.986 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -17.973 -2.656 -5.783 1.00 0.00 H new ATOM 38 N ASP A 3 -15.722 0.354 -1.550 1.00 0.00 N ATOM 39 CA ASP A 3 -15.283 0.339 -0.176 1.00 0.00 C ATOM 40 C ASP A 3 -14.926 -1.062 0.239 1.00 0.00 C ATOM 41 O ASP A 3 -15.766 -1.959 0.297 1.00 0.00 O ATOM 42 CB ASP A 3 -16.049 1.194 0.885 1.00 0.00 C ATOM 43 CG ASP A 3 -17.459 0.711 1.250 1.00 0.00 C ATOM 44 OD1 ASP A 3 -17.576 -0.349 1.919 1.00 0.00 O ATOM 45 OD2 ASP A 3 -18.436 1.416 0.881 1.00 0.00 O ATOM 0 H ASP A 3 -15.008 0.769 -2.149 1.00 0.00 H new ATOM 0 HA ASP A 3 -14.378 0.947 -0.179 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -15.451 1.227 1.796 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.122 2.216 0.514 1.00 0.00 H new ATOM 50 N LEU A 4 -13.613 -1.270 0.481 1.00 0.00 N ATOM 51 CA LEU A 4 -13.031 -2.563 0.738 1.00 0.00 C ATOM 52 C LEU A 4 -12.827 -2.681 2.224 1.00 0.00 C ATOM 53 O LEU A 4 -12.882 -1.664 2.915 1.00 0.00 O ATOM 54 CB LEU A 4 -11.668 -2.722 0.016 1.00 0.00 C ATOM 55 CG LEU A 4 -11.719 -2.507 -1.516 1.00 0.00 C ATOM 56 CD1 LEU A 4 -10.310 -2.642 -2.127 1.00 0.00 C ATOM 57 CD2 LEU A 4 -12.717 -3.442 -2.228 1.00 0.00 C ATOM 0 H LEU A 4 -12.931 -0.512 0.499 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.695 -3.342 0.364 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.960 -2.013 0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.280 -3.721 0.216 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.084 -1.492 -1.676 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.364 -2.488 -3.205 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.649 -1.895 -1.687 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.919 -3.639 -1.922 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.704 -3.240 -3.299 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -12.433 -4.479 -2.051 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.720 -3.268 -1.838 1.00 0.00 H new ATOM 69 N PRO A 5 -12.608 -3.875 2.780 1.00 0.00 N ATOM 70 CA PRO A 5 -12.487 -4.071 4.211 1.00 0.00 C ATOM 71 C PRO A 5 -11.132 -3.637 4.683 1.00 0.00 C ATOM 72 O PRO A 5 -10.309 -3.201 3.881 1.00 0.00 O ATOM 73 CB PRO A 5 -12.671 -5.588 4.410 1.00 0.00 C ATOM 74 CG PRO A 5 -13.381 -6.040 3.133 1.00 0.00 C ATOM 75 CD PRO A 5 -12.705 -5.162 2.099 1.00 0.00 C ATOM 0 HA PRO A 5 -13.216 -3.489 4.776 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.714 -6.094 4.536 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -13.266 -5.806 5.297 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.233 -7.101 2.933 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -14.457 -5.871 3.178 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.724 -5.547 1.821 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -13.291 -5.091 1.183 1.00 0.00 H new ATOM 83 N ASN A 6 -10.909 -3.786 6.000 1.00 0.00 N ATOM 84 CA ASN A 6 -9.739 -3.347 6.724 1.00 0.00 C ATOM 85 C ASN A 6 -8.526 -4.108 6.257 1.00 0.00 C ATOM 86 O ASN A 6 -7.529 -3.510 5.861 1.00 0.00 O ATOM 87 CB ASN A 6 -9.935 -3.542 8.254 1.00 0.00 C ATOM 88 CG ASN A 6 -8.772 -2.948 9.068 1.00 0.00 C ATOM 89 OD1 ASN A 6 -8.581 -1.726 9.089 1.00 0.00 O ATOM 90 ND2 ASN A 6 -7.986 -3.845 9.737 1.00 0.00 N ATOM 0 H ASN A 6 -11.588 -4.244 6.608 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.590 -2.285 6.528 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -10.869 -3.072 8.562 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -10.025 -4.606 8.475 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.194 -3.516 10.290 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.192 -4.843 9.683 1.00 0.00 H new ATOM 97 N PHE A 7 -8.616 -5.457 6.277 1.00 0.00 N ATOM 98 CA PHE A 7 -7.550 -6.354 5.896 1.00 0.00 C ATOM 99 C PHE A 7 -7.466 -6.456 4.397 1.00 0.00 C ATOM 100 O PHE A 7 -6.441 -6.873 3.861 1.00 0.00 O ATOM 101 CB PHE A 7 -7.758 -7.776 6.470 1.00 0.00 C ATOM 102 CG PHE A 7 -7.793 -7.699 7.975 1.00 0.00 C ATOM 103 CD1 PHE A 7 -6.604 -7.526 8.704 1.00 0.00 C ATOM 104 CD2 PHE A 7 -9.014 -7.761 8.670 1.00 0.00 C ATOM 105 CE1 PHE A 7 -6.632 -7.413 10.099 1.00 0.00 C ATOM 106 CE2 PHE A 7 -9.045 -7.647 10.065 1.00 0.00 C ATOM 107 CZ PHE A 7 -7.854 -7.474 10.780 1.00 0.00 C ATOM 0 H PHE A 7 -9.463 -5.945 6.569 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.628 -5.941 6.304 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.688 -8.201 6.093 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.952 -8.434 6.146 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.659 -7.480 8.183 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -9.935 -7.898 8.123 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.712 -7.279 10.649 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.988 -7.693 10.590 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.878 -7.388 11.856 1.00 0.00 H new ATOM 117 N GLY A 8 -8.544 -6.034 3.690 1.00 0.00 N ATOM 118 CA GLY A 8 -8.603 -5.999 2.252 1.00 0.00 C ATOM 119 C GLY A 8 -8.179 -4.656 1.726 1.00 0.00 C ATOM 120 O GLY A 8 -8.632 -4.241 0.663 1.00 0.00 O ATOM 0 H GLY A 8 -9.401 -5.707 4.136 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.958 -6.775 1.839 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.618 -6.219 1.921 1.00 0.00 H new ATOM 124 N HIS A 9 -7.280 -3.956 2.458 1.00 0.00 N ATOM 125 CA HIS A 9 -6.588 -2.781 1.983 1.00 0.00 C ATOM 126 C HIS A 9 -5.134 -3.128 1.848 1.00 0.00 C ATOM 127 O HIS A 9 -4.459 -2.640 0.944 1.00 0.00 O ATOM 128 CB HIS A 9 -6.695 -1.569 2.939 1.00 0.00 C ATOM 129 CG HIS A 9 -8.088 -1.020 3.077 1.00 0.00 C ATOM 130 ND1 HIS A 9 -8.936 -0.766 2.020 1.00 0.00 N ATOM 131 CD2 HIS A 9 -8.750 -0.601 4.190 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.062 -0.217 2.544 1.00 0.00 C ATOM 133 NE2 HIS A 9 -9.993 -0.095 3.857 1.00 0.00 N ATOM 0 H HIS A 9 -7.025 -4.215 3.411 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.051 -2.493 1.039 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.332 -1.863 3.924 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.037 -0.777 2.580 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.358 -0.656 5.195 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -10.915 0.085 1.955 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -10.699 0.287 4.486 1.00 0.00 H new ATOM 141 N ILE A 10 -4.625 -3.987 2.764 1.00 0.00 N ATOM 142 CA ILE A 10 -3.226 -4.340 2.896 1.00 0.00 C ATOM 143 C ILE A 10 -2.833 -5.240 1.759 1.00 0.00 C ATOM 144 O ILE A 10 -1.791 -5.049 1.140 1.00 0.00 O ATOM 145 CB ILE A 10 -2.891 -4.992 4.244 1.00 0.00 C ATOM 146 CG1 ILE A 10 -2.981 -3.971 5.410 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.464 -5.597 4.232 1.00 0.00 C ATOM 148 CD1 ILE A 10 -4.384 -3.702 5.957 1.00 0.00 C ATOM 0 H ILE A 10 -5.215 -4.461 3.448 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.650 -3.415 2.860 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.626 -5.782 4.398 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.355 -4.328 6.228 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.556 -3.026 5.073 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.254 -6.052 5.200 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.397 -6.355 3.452 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.737 -4.809 4.036 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.326 -2.974 6.767 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.016 -3.309 5.161 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.812 -4.631 6.334 1.00 0.00 H new ATOM 160 N GLN A 11 -3.682 -6.238 1.452 1.00 0.00 N ATOM 161 CA GLN A 11 -3.413 -7.232 0.435 1.00 0.00 C ATOM 162 C GLN A 11 -3.665 -6.706 -0.959 1.00 0.00 C ATOM 163 O GLN A 11 -3.350 -7.385 -1.933 1.00 0.00 O ATOM 164 CB GLN A 11 -4.193 -8.552 0.679 1.00 0.00 C ATOM 165 CG GLN A 11 -5.731 -8.442 0.748 1.00 0.00 C ATOM 166 CD GLN A 11 -6.415 -8.566 -0.624 1.00 0.00 C ATOM 167 OE1 GLN A 11 -5.820 -8.997 -1.617 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.732 -8.196 -0.651 1.00 0.00 N ATOM 0 H GLN A 11 -4.581 -6.365 1.917 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.350 -7.462 0.513 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.937 -9.251 -0.117 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.840 -8.989 1.613 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.114 -9.220 1.408 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.000 -7.485 1.194 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.181 -7.845 0.195 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.265 -8.271 -1.517 1.00 0.00 H new ATOM 177 N VAL A 12 -4.220 -5.473 -1.083 1.00 0.00 N ATOM 178 CA VAL A 12 -4.521 -4.838 -2.346 1.00 0.00 C ATOM 179 C VAL A 12 -3.394 -3.904 -2.712 1.00 0.00 C ATOM 180 O VAL A 12 -3.137 -3.650 -3.887 1.00 0.00 O ATOM 181 CB VAL A 12 -5.846 -4.080 -2.307 1.00 0.00 C ATOM 182 CG1 VAL A 12 -6.166 -3.430 -3.672 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.949 -5.084 -1.919 1.00 0.00 C ATOM 0 H VAL A 12 -4.467 -4.899 -0.277 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.622 -5.616 -3.102 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.785 -3.272 -1.577 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.116 -2.899 -3.608 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.375 -2.728 -3.935 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.234 -4.204 -4.437 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.911 -4.572 -1.882 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.991 -5.883 -2.660 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.727 -5.509 -0.940 1.00 0.00 H new ATOM 193 N LYS A 13 -2.679 -3.358 -1.706 1.00 0.00 N ATOM 194 CA LYS A 13 -1.729 -2.286 -1.913 1.00 0.00 C ATOM 195 C LYS A 13 -0.449 -2.719 -2.499 1.00 0.00 C ATOM 196 O LYS A 13 0.264 -1.927 -3.107 1.00 0.00 O ATOM 197 CB LYS A 13 -1.464 -1.489 -0.623 1.00 0.00 C ATOM 198 CG LYS A 13 -0.482 -2.083 0.401 1.00 0.00 C ATOM 199 CD LYS A 13 0.927 -1.493 0.238 1.00 0.00 C ATOM 200 CE LYS A 13 2.001 -2.238 1.036 1.00 0.00 C ATOM 201 NZ LYS A 13 3.337 -1.639 0.811 1.00 0.00 N ATOM 0 H LYS A 13 -2.756 -3.659 -0.735 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.212 -1.638 -2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.094 -0.504 -0.908 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.420 -1.338 -0.121 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.845 -1.888 1.410 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.440 -3.166 0.281 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.197 -1.506 -0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.913 -0.449 0.551 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.758 -2.206 2.098 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.015 -3.288 0.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.039 -2.395 0.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.311 -1.042 -0.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.600 -1.058 1.633 1.00 0.00 H new ATOM 215 N VAL A 14 -0.166 -4.011 -2.337 1.00 0.00 N ATOM 216 CA VAL A 14 1.041 -4.680 -2.734 1.00 0.00 C ATOM 217 C VAL A 14 1.202 -4.680 -4.221 1.00 0.00 C ATOM 218 O VAL A 14 2.299 -4.700 -4.779 1.00 0.00 O ATOM 219 CB VAL A 14 1.007 -6.124 -2.281 1.00 0.00 C ATOM 220 CG1 VAL A 14 0.985 -6.100 -0.751 1.00 0.00 C ATOM 221 CG2 VAL A 14 -0.191 -6.945 -2.817 1.00 0.00 C ATOM 0 H VAL A 14 -0.828 -4.648 -1.894 1.00 0.00 H new ATOM 0 HA VAL A 14 1.871 -4.144 -2.274 1.00 0.00 H new ATOM 0 HB VAL A 14 1.884 -6.627 -2.687 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.960 -7.121 -0.371 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.879 -5.598 -0.382 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.100 -5.564 -0.408 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.130 -7.966 -2.440 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.123 -6.489 -2.483 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.164 -6.959 -3.907 1.00 0.00 H new ATOM 231 N PHE A 15 0.024 -4.653 -4.848 1.00 0.00 N ATOM 232 CA PHE A 15 -0.199 -4.734 -6.274 1.00 0.00 C ATOM 233 C PHE A 15 0.240 -3.455 -6.936 1.00 0.00 C ATOM 234 O PHE A 15 0.871 -3.483 -7.993 1.00 0.00 O ATOM 235 CB PHE A 15 -1.682 -5.001 -6.646 1.00 0.00 C ATOM 236 CG PHE A 15 -2.172 -6.334 -6.125 1.00 0.00 C ATOM 237 CD1 PHE A 15 -1.443 -7.521 -6.320 1.00 0.00 C ATOM 238 CD2 PHE A 15 -3.414 -6.420 -5.472 1.00 0.00 C ATOM 239 CE1 PHE A 15 -1.935 -8.754 -5.877 1.00 0.00 C ATOM 240 CE2 PHE A 15 -3.913 -7.649 -5.023 1.00 0.00 C ATOM 241 CZ PHE A 15 -3.171 -8.818 -5.222 1.00 0.00 C ATOM 0 H PHE A 15 -0.850 -4.568 -4.329 1.00 0.00 H new ATOM 0 HA PHE A 15 0.389 -5.581 -6.628 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.305 -4.204 -6.241 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.793 -4.974 -7.730 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.487 -7.480 -6.820 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.993 -5.522 -5.314 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.362 -9.655 -6.040 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.870 -7.694 -4.524 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.550 -9.767 -4.872 1.00 0.00 H new ATOM 251 N ASN A 16 -0.074 -2.305 -6.299 1.00 0.00 N ATOM 252 CA ASN A 16 0.249 -0.986 -6.788 1.00 0.00 C ATOM 253 C ASN A 16 1.687 -0.659 -6.453 1.00 0.00 C ATOM 254 O ASN A 16 2.404 -0.088 -7.275 1.00 0.00 O ATOM 255 CB ASN A 16 -0.694 0.071 -6.148 1.00 0.00 C ATOM 256 CG ASN A 16 -0.537 1.461 -6.787 1.00 0.00 C ATOM 257 OD1 ASN A 16 -0.070 2.402 -6.134 1.00 0.00 O ATOM 258 ND2 ASN A 16 -0.943 1.575 -8.088 1.00 0.00 N ATOM 0 H ASN A 16 -0.572 -2.290 -5.409 1.00 0.00 H new ATOM 0 HA ASN A 16 0.115 -0.966 -7.870 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.728 -0.259 -6.251 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.487 0.140 -5.080 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.868 2.471 -8.569 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.321 0.764 -8.577 1.00 0.00 H new ATOM 265 N HIS A 17 2.123 -1.014 -5.219 1.00 0.00 N ATOM 266 CA HIS A 17 3.350 -0.656 -4.586 1.00 0.00 C ATOM 267 C HIS A 17 4.547 -1.172 -5.325 1.00 0.00 C ATOM 268 O HIS A 17 5.359 -0.399 -5.832 1.00 0.00 O ATOM 269 CB HIS A 17 3.340 -1.173 -3.128 1.00 0.00 C ATOM 270 CG HIS A 17 4.638 -1.093 -2.388 1.00 0.00 C ATOM 271 ND1 HIS A 17 5.264 0.051 -1.947 1.00 0.00 N ATOM 272 CD2 HIS A 17 5.446 -2.123 -2.035 1.00 0.00 C ATOM 273 CE1 HIS A 17 6.415 -0.347 -1.346 1.00 0.00 C ATOM 274 NE2 HIS A 17 6.567 -1.659 -1.376 1.00 0.00 N ATOM 0 H HIS A 17 1.553 -1.608 -4.617 1.00 0.00 H new ATOM 0 HA HIS A 17 3.429 0.431 -4.592 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.593 -0.609 -2.570 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.014 -2.213 -3.136 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.241 -3.163 -2.241 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.125 0.331 -0.895 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.340 -2.207 -0.997 1.00 0.00 H new ATOM 282 N GLY A 18 4.658 -2.511 -5.393 1.00 0.00 N ATOM 283 CA GLY A 18 5.754 -3.195 -6.021 1.00 0.00 C ATOM 284 C GLY A 18 5.343 -3.520 -7.418 1.00 0.00 C ATOM 285 O GLY A 18 5.106 -2.629 -8.233 1.00 0.00 O ATOM 0 H GLY A 18 3.962 -3.143 -4.998 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.647 -2.569 -6.020 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.002 -4.104 -5.474 1.00 0.00 H new ATOM 289 N GLU A 19 5.262 -4.832 -7.720 1.00 0.00 N ATOM 290 CA GLU A 19 4.901 -5.306 -9.029 1.00 0.00 C ATOM 291 C GLU A 19 4.224 -6.628 -8.835 1.00 0.00 C ATOM 292 O GLU A 19 4.510 -7.613 -9.513 1.00 0.00 O ATOM 293 CB GLU A 19 6.074 -5.384 -10.044 1.00 0.00 C ATOM 294 CG GLU A 19 7.309 -6.196 -9.601 1.00 0.00 C ATOM 295 CD GLU A 19 8.175 -5.441 -8.590 1.00 0.00 C ATOM 296 OE1 GLU A 19 8.665 -4.334 -8.939 1.00 0.00 O ATOM 297 OE2 GLU A 19 8.359 -5.963 -7.458 1.00 0.00 O ATOM 0 H GLU A 19 5.449 -5.576 -7.048 1.00 0.00 H new ATOM 0 HA GLU A 19 4.234 -4.580 -9.494 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.696 -5.815 -10.971 1.00 0.00 H new ATOM 0 HB3 GLU A 19 6.397 -4.368 -10.273 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.982 -7.138 -9.162 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.910 -6.444 -10.476 1.00 0.00 H new ATOM 304 N HIS A 20 3.258 -6.624 -7.886 1.00 0.00 N ATOM 305 CA HIS A 20 2.380 -7.719 -7.538 1.00 0.00 C ATOM 306 C HIS A 20 3.091 -8.811 -6.783 1.00 0.00 C ATOM 307 O HIS A 20 4.307 -8.973 -6.864 1.00 0.00 O ATOM 308 CB HIS A 20 1.554 -8.322 -8.712 1.00 0.00 C ATOM 309 CG HIS A 20 0.621 -7.349 -9.389 1.00 0.00 C ATOM 310 ND1 HIS A 20 1.003 -6.177 -10.011 1.00 0.00 N ATOM 311 CD2 HIS A 20 -0.730 -7.418 -9.545 1.00 0.00 C ATOM 312 CE1 HIS A 20 -0.125 -5.602 -10.496 1.00 0.00 C ATOM 313 NE2 HIS A 20 -1.201 -6.319 -10.239 1.00 0.00 N ATOM 0 H HIS A 20 3.076 -5.795 -7.320 1.00 0.00 H new ATOM 0 HA HIS A 20 1.650 -7.246 -6.881 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.243 -8.722 -9.456 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.970 -9.162 -8.335 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.350 -8.222 -9.177 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.140 -4.664 -11.031 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -2.166 -6.110 -10.495 1.00 0.00 H new ATOM 321 N ILE A 21 2.303 -9.592 -6.007 1.00 0.00 N ATOM 322 CA ILE A 21 2.751 -10.730 -5.258 1.00 0.00 C ATOM 323 C ILE A 21 2.371 -11.953 -6.059 1.00 0.00 C ATOM 324 O ILE A 21 2.046 -11.857 -7.243 1.00 0.00 O ATOM 325 CB ILE A 21 2.135 -10.747 -3.865 1.00 0.00 C ATOM 326 CG1 ILE A 21 0.593 -10.601 -3.898 1.00 0.00 C ATOM 327 CG2 ILE A 21 2.819 -9.634 -3.041 1.00 0.00 C ATOM 328 CD1 ILE A 21 -0.078 -10.853 -2.544 1.00 0.00 C ATOM 0 H ILE A 21 1.304 -9.418 -5.899 1.00 0.00 H new ATOM 0 HA ILE A 21 3.830 -10.700 -5.104 1.00 0.00 H new ATOM 0 HB ILE A 21 2.308 -11.714 -3.394 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.339 -9.597 -4.238 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.186 -11.298 -4.631 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.401 -9.617 -2.035 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.890 -9.828 -2.986 1.00 0.00 H new ATOM 0 HG23 ILE A 21 2.649 -8.670 -3.520 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.157 -10.733 -2.645 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.145 -11.867 -2.211 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.300 -10.139 -1.812 1.00 0.00 H new ATOM 340 N HIS A 22 2.426 -13.145 -5.421 1.00 0.00 N ATOM 341 CA HIS A 22 2.153 -14.416 -6.047 1.00 0.00 C ATOM 342 C HIS A 22 0.673 -14.667 -6.079 1.00 0.00 C ATOM 343 O HIS A 22 0.142 -15.180 -7.062 1.00 0.00 O ATOM 344 CB HIS A 22 2.828 -15.585 -5.294 1.00 0.00 C ATOM 345 CG HIS A 22 4.328 -15.466 -5.242 1.00 0.00 C ATOM 346 ND1 HIS A 22 5.124 -16.211 -4.397 1.00 0.00 N ATOM 347 CD2 HIS A 22 5.185 -14.701 -5.976 1.00 0.00 C ATOM 348 CE1 HIS A 22 6.409 -15.855 -4.654 1.00 0.00 C ATOM 349 NE2 HIS A 22 6.496 -14.943 -5.603 1.00 0.00 N ATOM 0 H HIS A 22 2.669 -13.229 -4.434 1.00 0.00 H new ATOM 0 HA HIS A 22 2.557 -14.368 -7.058 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.437 -15.628 -4.277 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.561 -16.524 -5.778 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.883 -14.003 -6.743 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.263 -16.271 -4.140 1.00 0.00 H new ATOM 0 HE2 HIS A 22 7.341 -14.512 -5.978 1.00 0.00 H new ATOM 357 N HIS A 23 -0.016 -14.294 -4.979 1.00 0.00 N ATOM 358 CA HIS A 23 -1.432 -14.508 -4.804 1.00 0.00 C ATOM 359 C HIS A 23 -2.215 -13.476 -5.635 1.00 0.00 C ATOM 360 O HIS A 23 -2.946 -13.905 -6.567 1.00 0.00 O ATOM 361 CB HIS A 23 -1.858 -14.386 -3.321 1.00 0.00 C ATOM 362 CG HIS A 23 -3.329 -14.597 -3.088 1.00 0.00 C ATOM 363 ND1 HIS A 23 -3.998 -15.777 -3.337 1.00 0.00 N ATOM 364 CD2 HIS A 23 -4.274 -13.724 -2.641 1.00 0.00 C ATOM 365 CE1 HIS A 23 -5.301 -15.560 -3.027 1.00 0.00 C ATOM 366 NE2 HIS A 23 -5.517 -14.330 -2.601 1.00 0.00 N ATOM 367 OXT HIS A 23 -2.095 -12.258 -5.344 1.00 0.00 O ATOM 0 H HIS A 23 0.423 -13.829 -4.185 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.655 -15.521 -5.139 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.299 -15.113 -2.732 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.580 -13.398 -2.954 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.080 -12.700 -2.357 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -6.074 -16.309 -3.119 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -6.403 -13.918 -2.308 1.00 0.00 H new TER 375 HIS A 23