USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 194 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 3 SER OG : rot 180:sc= -0.0154 USER MOD Single : A 5 HIS : no HD1:sc= -0.0301 X(o=-0.03,f=-0.22) USER MOD Single : A 6 GLN : amide:sc= -0.805 X(o=-0.8,f=-0.44) USER MOD Single : A 9 HIS : no HD1:sc= -1.16! C(o=-1.2!,f=-1.1!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 149:sc= -0.202 (180deg=-0.938) USER MOD Single : A 25 HIS : no HD1:sc= -0.709 X(o=-0.71,f=-0.45) USER MOD Single : A 26 HIS : no HD1:sc= -0.492 X(o=-0.49,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -2.998 -4.093 18.401 1.00 0.00 N ATOM 14 CA VAL A 2 -2.701 -4.035 16.944 1.00 0.00 C ATOM 15 C VAL A 2 -2.600 -2.577 16.494 1.00 0.00 C ATOM 16 O VAL A 2 -3.058 -1.677 17.170 1.00 0.00 O ATOM 17 CB VAL A 2 -3.814 -4.725 16.176 1.00 0.00 C ATOM 18 CG1 VAL A 2 -3.448 -4.790 14.691 1.00 0.00 C ATOM 19 CG2 VAL A 2 -4.011 -6.140 16.720 1.00 0.00 C ATOM 0 HA VAL A 2 -1.754 -4.538 16.748 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.739 -4.161 16.295 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.248 -5.286 14.141 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.314 -3.780 14.305 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.522 -5.351 14.569 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -4.810 -6.634 16.168 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.087 -6.706 16.605 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.277 -6.090 17.776 1.00 0.00 H new ATOM 29 N SER A 3 -2.004 -2.336 15.360 1.00 0.00 N ATOM 30 CA SER A 3 -1.881 -0.935 14.873 1.00 0.00 C ATOM 31 C SER A 3 -3.230 -0.231 15.028 1.00 0.00 C ATOM 32 O SER A 3 -4.222 -0.638 14.456 1.00 0.00 O ATOM 33 CB SER A 3 -1.460 -0.940 13.398 1.00 0.00 C ATOM 34 OG SER A 3 -2.388 -0.180 12.632 1.00 0.00 O ATOM 0 H SER A 3 -1.598 -3.047 14.751 1.00 0.00 H new ATOM 0 HA SER A 3 -1.127 -0.406 15.455 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.459 -0.521 13.294 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.418 -1.963 13.025 1.00 0.00 H new ATOM 0 HG SER A 3 -2.116 -0.184 11.691 1.00 0.00 H new ATOM 40 N GLU A 4 -3.276 0.821 15.797 1.00 0.00 N ATOM 41 CA GLU A 4 -4.562 1.550 15.989 1.00 0.00 C ATOM 42 C GLU A 4 -5.145 1.921 14.628 1.00 0.00 C ATOM 43 O GLU A 4 -6.329 1.787 14.389 1.00 0.00 O ATOM 44 CB GLU A 4 -4.308 2.829 16.787 1.00 0.00 C ATOM 45 CG GLU A 4 -5.626 3.575 16.993 1.00 0.00 C ATOM 46 CD GLU A 4 -5.758 4.678 15.944 1.00 0.00 C ATOM 47 OE1 GLU A 4 -4.746 5.046 15.370 1.00 0.00 O ATOM 48 OE2 GLU A 4 -6.867 5.139 15.731 1.00 0.00 O ATOM 0 H GLU A 4 -2.478 1.208 16.301 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.262 0.911 16.528 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.862 2.585 17.751 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.598 3.464 16.258 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.464 2.882 16.915 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.660 4.005 17.994 1.00 0.00 H new ATOM 55 N HIS A 5 -4.322 2.395 13.736 1.00 0.00 N ATOM 56 CA HIS A 5 -4.824 2.787 12.395 1.00 0.00 C ATOM 57 C HIS A 5 -5.759 1.718 11.847 1.00 0.00 C ATOM 58 O HIS A 5 -6.585 1.997 11.003 1.00 0.00 O ATOM 59 CB HIS A 5 -3.654 2.976 11.441 1.00 0.00 C ATOM 60 CG HIS A 5 -3.769 4.310 10.760 1.00 0.00 C ATOM 61 ND1 HIS A 5 -4.769 4.591 9.843 1.00 0.00 N ATOM 62 CD2 HIS A 5 -3.013 5.449 10.852 1.00 0.00 C ATOM 63 CE1 HIS A 5 -4.588 5.856 9.423 1.00 0.00 C ATOM 64 NE2 HIS A 5 -3.531 6.426 10.007 1.00 0.00 N ATOM 0 H HIS A 5 -3.321 2.527 13.880 1.00 0.00 H new ATOM 0 HA HIS A 5 -5.373 3.724 12.488 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.713 2.915 11.987 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.644 2.177 10.699 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -2.146 5.570 11.485 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.221 6.351 8.701 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -3.179 7.373 9.865 1.00 0.00 H new ATOM 72 N GLN A 6 -5.653 0.502 12.311 1.00 0.00 N ATOM 73 CA GLN A 6 -6.568 -0.545 11.797 1.00 0.00 C ATOM 74 C GLN A 6 -7.988 0.017 11.825 1.00 0.00 C ATOM 75 O GLN A 6 -8.218 1.097 12.331 1.00 0.00 O ATOM 76 CB GLN A 6 -6.477 -1.789 12.668 1.00 0.00 C ATOM 77 CG GLN A 6 -5.626 -2.846 11.960 1.00 0.00 C ATOM 78 CD GLN A 6 -6.350 -3.333 10.704 1.00 0.00 C ATOM 79 OE1 GLN A 6 -7.242 -4.154 10.783 1.00 0.00 O ATOM 80 NE2 GLN A 6 -6.002 -2.858 9.540 1.00 0.00 N ATOM 0 H GLN A 6 -4.981 0.195 13.014 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.294 -0.823 10.779 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -6.037 -1.539 13.633 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -7.474 -2.182 12.865 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.656 -2.427 11.693 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.437 -3.684 12.631 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.253 -2.169 9.474 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.479 -3.176 8.696 1.00 0.00 H new ATOM 89 N LEU A 7 -8.940 -0.666 11.269 1.00 0.00 N ATOM 90 CA LEU A 7 -10.312 -0.096 11.256 1.00 0.00 C ATOM 91 C LEU A 7 -10.276 1.092 10.302 1.00 0.00 C ATOM 92 O LEU A 7 -10.787 1.025 9.202 1.00 0.00 O ATOM 93 CB LEU A 7 -10.705 0.365 12.662 1.00 0.00 C ATOM 94 CG LEU A 7 -12.062 -0.230 13.036 1.00 0.00 C ATOM 95 CD1 LEU A 7 -11.953 -0.944 14.385 1.00 0.00 C ATOM 96 CD2 LEU A 7 -13.098 0.892 13.139 1.00 0.00 C ATOM 0 H LEU A 7 -8.834 -1.580 10.829 1.00 0.00 H new ATOM 0 HA LEU A 7 -11.045 -0.836 10.936 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.949 0.053 13.383 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -10.751 1.453 12.699 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.369 -0.943 12.271 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.921 -1.368 14.651 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.214 -1.742 14.316 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -11.646 -0.231 15.150 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -14.067 0.469 13.406 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.789 1.603 13.905 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -13.177 1.403 12.180 1.00 0.00 H new ATOM 108 N LEU A 8 -9.617 2.162 10.675 1.00 0.00 N ATOM 109 CA LEU A 8 -9.500 3.281 9.755 1.00 0.00 C ATOM 110 C LEU A 8 -8.662 2.764 8.595 1.00 0.00 C ATOM 111 O LEU A 8 -8.816 3.155 7.454 1.00 0.00 O ATOM 112 CB LEU A 8 -8.789 4.418 10.467 1.00 0.00 C ATOM 113 CG LEU A 8 -8.223 5.383 9.437 1.00 0.00 C ATOM 114 CD1 LEU A 8 -9.315 5.710 8.425 1.00 0.00 C ATOM 115 CD2 LEU A 8 -7.762 6.664 10.130 1.00 0.00 C ATOM 0 H LEU A 8 -9.164 2.287 11.580 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.464 3.652 9.406 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -9.483 4.939 11.127 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.988 4.025 11.093 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.371 4.930 8.931 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.924 6.402 7.679 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -9.642 4.794 7.934 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -10.161 6.169 8.938 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -7.357 7.353 9.389 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.609 7.130 10.634 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -6.991 6.424 10.862 1.00 0.00 H new ATOM 127 N HIS A 9 -7.773 1.859 8.912 1.00 0.00 N ATOM 128 CA HIS A 9 -6.896 1.253 7.905 1.00 0.00 C ATOM 129 C HIS A 9 -7.464 -0.103 7.473 1.00 0.00 C ATOM 130 O HIS A 9 -6.737 -1.061 7.309 1.00 0.00 O ATOM 131 CB HIS A 9 -5.513 1.071 8.521 1.00 0.00 C ATOM 132 CG HIS A 9 -4.643 0.349 7.563 1.00 0.00 C ATOM 133 ND1 HIS A 9 -3.786 -0.678 7.919 1.00 0.00 N ATOM 134 CD2 HIS A 9 -4.498 0.526 6.239 1.00 0.00 C ATOM 135 CE1 HIS A 9 -3.159 -1.077 6.796 1.00 0.00 C ATOM 136 NE2 HIS A 9 -3.561 -0.370 5.734 1.00 0.00 N ATOM 0 H HIS A 9 -7.626 1.514 9.861 1.00 0.00 H new ATOM 0 HA HIS A 9 -6.829 1.895 7.027 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.080 2.041 8.764 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.588 0.513 9.454 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.032 1.258 5.651 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.424 -1.868 6.758 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.249 -0.466 4.768 1.00 0.00 H new ATOM 144 N ASP A 10 -8.760 -0.178 7.296 1.00 0.00 N ATOM 145 CA ASP A 10 -9.413 -1.455 6.869 1.00 0.00 C ATOM 146 C ASP A 10 -8.458 -2.286 6.010 1.00 0.00 C ATOM 147 O ASP A 10 -7.644 -1.757 5.280 1.00 0.00 O ATOM 148 CB ASP A 10 -10.647 -1.113 6.037 1.00 0.00 C ATOM 149 CG ASP A 10 -11.194 -2.381 5.381 1.00 0.00 C ATOM 150 OD1 ASP A 10 -11.269 -3.392 6.060 1.00 0.00 O ATOM 151 OD2 ASP A 10 -11.530 -2.321 4.210 1.00 0.00 O ATOM 0 H ASP A 10 -9.402 0.603 7.431 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.685 -2.031 7.754 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -11.411 -0.661 6.670 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.391 -0.379 5.273 1.00 0.00 H new ATOM 156 N LYS A 11 -8.550 -3.587 6.088 1.00 0.00 N ATOM 157 CA LYS A 11 -7.652 -4.443 5.280 1.00 0.00 C ATOM 158 C LYS A 11 -8.251 -4.661 3.886 1.00 0.00 C ATOM 159 O LYS A 11 -8.045 -5.687 3.267 1.00 0.00 O ATOM 160 CB LYS A 11 -7.466 -5.793 5.975 1.00 0.00 C ATOM 161 CG LYS A 11 -6.073 -5.853 6.603 1.00 0.00 C ATOM 162 CD LYS A 11 -5.016 -5.914 5.498 1.00 0.00 C ATOM 163 CE LYS A 11 -3.986 -6.990 5.840 1.00 0.00 C ATOM 164 NZ LYS A 11 -2.921 -7.013 4.797 1.00 0.00 N ATOM 0 H LYS A 11 -9.212 -4.089 6.680 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.685 -3.950 5.180 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.229 -5.928 6.742 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.589 -6.604 5.257 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.908 -4.977 7.231 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.991 -6.728 7.248 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.487 -6.137 4.541 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.526 -4.946 5.394 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.547 -6.790 6.818 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.470 -7.965 5.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.221 -7.746 5.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.346 -7.224 3.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.452 -6.086 4.759 1.00 0.00 H new ATOM 178 N GLY A 12 -8.985 -3.705 3.386 1.00 0.00 N ATOM 179 CA GLY A 12 -9.592 -3.853 2.033 1.00 0.00 C ATOM 180 C GLY A 12 -9.445 -2.534 1.271 1.00 0.00 C ATOM 181 O GLY A 12 -10.046 -2.333 0.234 1.00 0.00 O ATOM 0 H GLY A 12 -9.191 -2.825 3.858 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.102 -4.659 1.487 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.645 -4.121 2.121 1.00 0.00 H new ATOM 185 N LYS A 13 -8.658 -1.628 1.787 1.00 0.00 N ATOM 186 CA LYS A 13 -8.476 -0.318 1.114 1.00 0.00 C ATOM 187 C LYS A 13 -7.039 -0.128 0.715 1.00 0.00 C ATOM 188 O LYS A 13 -6.142 -0.249 1.526 1.00 0.00 O ATOM 189 CB LYS A 13 -8.852 0.789 2.063 1.00 0.00 C ATOM 190 CG LYS A 13 -10.160 0.431 2.765 1.00 0.00 C ATOM 191 CD LYS A 13 -11.221 0.119 1.708 1.00 0.00 C ATOM 192 CE LYS A 13 -12.615 0.287 2.315 1.00 0.00 C ATOM 193 NZ LYS A 13 -12.839 1.719 2.668 1.00 0.00 N ATOM 0 H LYS A 13 -8.131 -1.744 2.653 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.109 -0.295 0.227 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.061 0.938 2.798 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.963 1.727 1.519 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.014 -0.430 3.418 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.488 1.258 3.396 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.103 0.784 0.853 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.094 -0.899 1.340 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.373 -0.046 1.607 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.713 -0.337 3.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.849 1.946 2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.537 1.886 3.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.287 2.325 2.028 1.00 0.00 H new ATOM 254 N ASP A 17 -3.455 -2.062 -3.054 1.00 0.00 N ATOM 255 CA ASP A 17 -2.772 -0.918 -3.691 1.00 0.00 C ATOM 256 C ASP A 17 -1.543 -0.576 -2.857 1.00 0.00 C ATOM 257 O ASP A 17 -0.499 -0.259 -3.390 1.00 0.00 O ATOM 258 CB ASP A 17 -3.721 0.284 -3.750 1.00 0.00 C ATOM 259 CG ASP A 17 -3.387 1.140 -4.972 1.00 0.00 C ATOM 260 OD1 ASP A 17 -2.335 1.757 -4.970 1.00 0.00 O ATOM 261 OD2 ASP A 17 -4.190 1.165 -5.889 1.00 0.00 O ATOM 0 HA ASP A 17 -2.474 -1.171 -4.708 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.755 -0.058 -3.804 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.629 0.878 -2.841 1.00 0.00 H new ATOM 266 N LEU A 18 -1.626 -0.682 -1.551 1.00 0.00 N ATOM 267 CA LEU A 18 -0.418 -0.405 -0.737 1.00 0.00 C ATOM 268 C LEU A 18 0.659 -1.305 -1.308 1.00 0.00 C ATOM 269 O LEU A 18 1.824 -0.968 -1.386 1.00 0.00 O ATOM 270 CB LEU A 18 -0.670 -0.765 0.730 1.00 0.00 C ATOM 271 CG LEU A 18 -0.769 0.506 1.579 1.00 0.00 C ATOM 272 CD1 LEU A 18 -0.682 0.131 3.058 1.00 0.00 C ATOM 273 CD2 LEU A 18 0.382 1.453 1.233 1.00 0.00 C ATOM 0 H LEU A 18 -2.463 -0.943 -1.030 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.140 0.648 -0.770 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.591 -1.342 0.817 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.138 -1.396 1.101 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.718 1.002 1.375 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.752 1.033 3.667 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.501 -0.542 3.311 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.269 -0.365 3.252 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.306 2.355 1.840 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.333 0.959 1.434 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.328 1.720 0.178 1.00 0.00 H new ATOM 285 N ARG A 19 0.229 -2.450 -1.752 1.00 0.00 N ATOM 286 CA ARG A 19 1.138 -3.426 -2.379 1.00 0.00 C ATOM 287 C ARG A 19 1.824 -2.746 -3.558 1.00 0.00 C ATOM 288 O ARG A 19 3.002 -2.919 -3.787 1.00 0.00 O ATOM 289 CB ARG A 19 0.274 -4.605 -2.856 1.00 0.00 C ATOM 290 CG ARG A 19 0.831 -5.216 -4.147 1.00 0.00 C ATOM 291 CD ARG A 19 -0.163 -6.243 -4.694 1.00 0.00 C ATOM 292 NE ARG A 19 -0.878 -6.898 -3.564 1.00 0.00 N ATOM 293 CZ ARG A 19 -0.463 -8.048 -3.108 1.00 0.00 C ATOM 294 NH1 ARG A 19 0.754 -8.167 -2.652 1.00 0.00 N ATOM 295 NH2 ARG A 19 -1.262 -9.080 -3.112 1.00 0.00 N ATOM 0 H ARG A 19 -0.744 -2.752 -1.702 1.00 0.00 H new ATOM 0 HA ARG A 19 1.902 -3.784 -1.689 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.234 -5.367 -2.078 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.748 -4.266 -3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.007 -4.434 -4.886 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.792 -5.692 -3.952 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.878 -5.755 -5.356 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.362 -6.991 -5.288 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.692 -6.448 -3.146 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.380 -7.362 -2.652 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.079 -9.065 -2.295 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.212 -8.988 -3.472 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.936 -9.978 -2.755 1.00 0.00 H new ATOM 309 N ARG A 20 1.091 -1.975 -4.307 1.00 0.00 N ATOM 310 CA ARG A 20 1.702 -1.288 -5.463 1.00 0.00 C ATOM 311 C ARG A 20 2.353 0.004 -4.971 1.00 0.00 C ATOM 312 O ARG A 20 3.324 0.480 -5.520 1.00 0.00 O ATOM 313 CB ARG A 20 0.626 -1.056 -6.525 1.00 0.00 C ATOM 314 CG ARG A 20 0.106 0.382 -6.499 1.00 0.00 C ATOM 315 CD ARG A 20 0.835 1.181 -7.577 1.00 0.00 C ATOM 316 NE ARG A 20 -0.108 1.477 -8.687 1.00 0.00 N ATOM 317 CZ ARG A 20 0.276 2.220 -9.689 1.00 0.00 C ATOM 318 NH1 ARG A 20 1.163 3.159 -9.502 1.00 0.00 N ATOM 319 NH2 ARG A 20 -0.226 2.024 -10.877 1.00 0.00 N ATOM 0 H ARG A 20 0.097 -1.794 -4.165 1.00 0.00 H new ATOM 0 HA ARG A 20 2.484 -1.890 -5.927 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.034 -1.278 -7.511 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.202 -1.745 -6.361 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.969 0.399 -6.677 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.274 0.828 -5.519 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.225 2.109 -7.158 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.689 0.616 -7.950 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.055 1.099 -8.666 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.556 3.312 -8.573 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.463 3.740 -10.285 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.919 1.290 -11.023 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.074 2.605 -11.660 1.00 0.00 H new ATOM 333 N ARG A 21 1.873 0.545 -3.893 1.00 0.00 N ATOM 334 CA ARG A 21 2.543 1.744 -3.345 1.00 0.00 C ATOM 335 C ARG A 21 3.911 1.253 -2.901 1.00 0.00 C ATOM 336 O ARG A 21 4.899 1.960 -2.938 1.00 0.00 O ATOM 337 CB ARG A 21 1.749 2.291 -2.157 1.00 0.00 C ATOM 338 CG ARG A 21 0.754 3.345 -2.645 1.00 0.00 C ATOM 339 CD ARG A 21 -0.419 2.659 -3.348 1.00 0.00 C ATOM 340 NE ARG A 21 -1.487 2.356 -2.352 1.00 0.00 N ATOM 341 CZ ARG A 21 -2.458 3.207 -2.164 1.00 0.00 C ATOM 342 NH1 ARG A 21 -3.146 3.646 -3.183 1.00 0.00 N ATOM 343 NH2 ARG A 21 -2.740 3.621 -0.959 1.00 0.00 N ATOM 0 H ARG A 21 1.059 0.214 -3.376 1.00 0.00 H new ATOM 0 HA ARG A 21 2.618 2.553 -4.072 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.219 1.480 -1.657 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.427 2.728 -1.424 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.392 3.935 -1.803 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.247 4.036 -3.329 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.812 3.303 -4.135 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.082 1.740 -3.827 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.458 1.486 -1.820 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.924 3.324 -4.125 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.905 4.311 -3.037 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.201 3.279 -0.163 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.499 4.286 -0.813 1.00 0.00 H new ATOM 357 N PHE A 22 3.962 0.001 -2.525 1.00 0.00 N ATOM 358 CA PHE A 22 5.240 -0.618 -2.121 1.00 0.00 C ATOM 359 C PHE A 22 5.826 -1.345 -3.329 1.00 0.00 C ATOM 360 O PHE A 22 7.002 -1.617 -3.382 1.00 0.00 O ATOM 361 CB PHE A 22 4.984 -1.604 -1.007 1.00 0.00 C ATOM 362 CG PHE A 22 4.288 -0.873 0.077 1.00 0.00 C ATOM 363 CD1 PHE A 22 4.708 0.414 0.410 1.00 0.00 C ATOM 364 CD2 PHE A 22 3.198 -1.455 0.718 1.00 0.00 C ATOM 365 CE1 PHE A 22 4.042 1.120 1.393 1.00 0.00 C ATOM 366 CE2 PHE A 22 2.525 -0.743 1.699 1.00 0.00 C ATOM 367 CZ PHE A 22 2.950 0.542 2.031 1.00 0.00 C ATOM 0 H PHE A 22 3.154 -0.620 -2.483 1.00 0.00 H new ATOM 0 HA PHE A 22 5.938 0.143 -1.771 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.375 -2.435 -1.362 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.921 -2.027 -0.645 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.551 0.857 -0.099 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.879 -2.452 0.453 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.367 2.114 1.664 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.676 -1.182 2.203 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.424 1.096 2.794 1.00 0.00 H new ATOM 377 N PHE A 23 4.982 -1.668 -4.288 1.00 0.00 N ATOM 378 CA PHE A 23 5.428 -2.399 -5.526 1.00 0.00 C ATOM 379 C PHE A 23 6.915 -2.166 -5.779 1.00 0.00 C ATOM 380 O PHE A 23 7.729 -3.059 -5.650 1.00 0.00 O ATOM 381 CB PHE A 23 4.663 -1.880 -6.745 1.00 0.00 C ATOM 382 CG PHE A 23 3.844 -2.957 -7.367 1.00 0.00 C ATOM 383 CD1 PHE A 23 3.294 -3.973 -6.584 1.00 0.00 C ATOM 384 CD2 PHE A 23 3.609 -2.909 -8.738 1.00 0.00 C ATOM 385 CE1 PHE A 23 2.506 -4.945 -7.183 1.00 0.00 C ATOM 386 CE2 PHE A 23 2.828 -3.884 -9.338 1.00 0.00 C ATOM 387 CZ PHE A 23 2.276 -4.896 -8.559 1.00 0.00 C ATOM 0 H PHE A 23 3.985 -1.452 -4.264 1.00 0.00 H new ATOM 0 HA PHE A 23 5.235 -3.461 -5.374 1.00 0.00 H new ATOM 0 HB2 PHE A 23 4.017 -1.054 -6.447 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.367 -1.486 -7.478 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.480 -4.002 -5.521 1.00 0.00 H new ATOM 0 HD2 PHE A 23 4.034 -2.114 -9.333 1.00 0.00 H new ATOM 0 HE1 PHE A 23 2.073 -5.735 -6.588 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.649 -3.858 -10.403 1.00 0.00 H new ATOM 0 HZ PHE A 23 1.662 -5.653 -9.025 1.00 0.00 H new ATOM 397 N LEU A 24 7.272 -0.963 -6.139 1.00 0.00 N ATOM 398 CA LEU A 24 8.701 -0.657 -6.404 1.00 0.00 C ATOM 399 C LEU A 24 9.452 -0.546 -5.077 1.00 0.00 C ATOM 400 O LEU A 24 10.592 -0.948 -4.967 1.00 0.00 O ATOM 401 CB LEU A 24 8.822 0.673 -7.162 1.00 0.00 C ATOM 402 CG LEU A 24 8.050 0.617 -8.489 1.00 0.00 C ATOM 403 CD1 LEU A 24 8.167 -0.776 -9.116 1.00 0.00 C ATOM 404 CD2 LEU A 24 6.576 0.941 -8.236 1.00 0.00 C ATOM 0 H LEU A 24 6.631 -0.179 -6.261 1.00 0.00 H new ATOM 0 HA LEU A 24 9.129 -1.457 -7.008 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.436 1.485 -6.545 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.872 0.892 -7.356 1.00 0.00 H new ATOM 0 HG LEU A 24 8.476 1.349 -9.175 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.615 -0.800 -10.055 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.216 -1.003 -9.306 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.753 -1.518 -8.433 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.028 0.901 -9.177 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.157 0.213 -7.541 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.491 1.940 -7.809 1.00 0.00 H new ATOM 416 N HIS A 25 8.831 0.005 -4.067 1.00 0.00 N ATOM 417 CA HIS A 25 9.538 0.142 -2.760 1.00 0.00 C ATOM 418 C HIS A 25 9.788 -1.239 -2.145 1.00 0.00 C ATOM 419 O HIS A 25 10.534 -1.380 -1.196 1.00 0.00 O ATOM 420 CB HIS A 25 8.689 0.981 -1.805 1.00 0.00 C ATOM 421 CG HIS A 25 9.376 2.296 -1.559 1.00 0.00 C ATOM 422 ND1 HIS A 25 8.932 3.198 -0.606 1.00 0.00 N ATOM 423 CD2 HIS A 25 10.479 2.873 -2.137 1.00 0.00 C ATOM 424 CE1 HIS A 25 9.758 4.261 -0.638 1.00 0.00 C ATOM 425 NE2 HIS A 25 10.719 4.113 -1.555 1.00 0.00 N ATOM 0 H HIS A 25 7.876 0.362 -4.089 1.00 0.00 H new ATOM 0 HA HIS A 25 10.496 0.634 -2.926 1.00 0.00 H new ATOM 0 HB2 HIS A 25 7.699 1.148 -2.230 1.00 0.00 H new ATOM 0 HB3 HIS A 25 8.546 0.450 -0.864 1.00 0.00 H new ATOM 0 HD2 HIS A 25 11.071 2.431 -2.925 1.00 0.00 H new ATOM 0 HE1 HIS A 25 9.656 5.127 -0.001 1.00 0.00 H new ATOM 0 HE2 HIS A 25 11.467 4.769 -1.780 1.00 0.00 H new ATOM 433 N HIS A 26 9.162 -2.259 -2.666 1.00 0.00 N ATOM 434 CA HIS A 26 9.349 -3.616 -2.106 1.00 0.00 C ATOM 435 C HIS A 26 10.566 -4.301 -2.730 1.00 0.00 C ATOM 436 O HIS A 26 11.559 -4.548 -2.073 1.00 0.00 O ATOM 437 CB HIS A 26 8.112 -4.445 -2.391 1.00 0.00 C ATOM 438 CG HIS A 26 7.756 -5.219 -1.159 1.00 0.00 C ATOM 439 ND1 HIS A 26 7.930 -4.695 0.109 1.00 0.00 N ATOM 440 CD2 HIS A 26 7.258 -6.482 -0.983 1.00 0.00 C ATOM 441 CE1 HIS A 26 7.546 -5.632 0.989 1.00 0.00 C ATOM 442 NE2 HIS A 26 7.123 -6.745 0.378 1.00 0.00 N ATOM 0 H HIS A 26 8.526 -2.204 -3.461 1.00 0.00 H new ATOM 0 HA HIS A 26 9.511 -3.530 -1.031 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.284 -3.799 -2.684 1.00 0.00 H new ATOM 0 HB3 HIS A 26 8.296 -5.124 -3.223 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.008 -7.169 -1.778 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.575 -5.504 2.061 1.00 0.00 H new ATOM 0 HE2 HIS A 26 6.777 -7.600 0.814 1.00 0.00 H new