USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 237 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 165:sc= -0.0743 (180deg=-0.506) USER MOD Single : A 5 THR OG1 : rot 30:sc= 0.888 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -1.55 K(o=-1.5,f=-4.3!) USER MOD Single : A 20 GLN : amide:sc=-0.00371 X(o=-0.0037,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.548 -0.677 -1.184 1.00 0.00 N ATOM 2 CA GLY A 1 4.205 0.201 -2.288 1.00 0.00 C ATOM 3 C GLY A 1 4.689 1.621 -2.070 1.00 0.00 C ATOM 4 O GLY A 1 4.378 2.242 -1.054 1.00 0.00 O ATOM 0 H1 GLY A 1 4.196 -1.636 -1.380 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.581 -0.704 -1.070 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.113 -0.321 -0.309 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.639 -0.190 -3.208 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.123 0.205 -2.422 1.00 0.00 H new ATOM 10 N ALA A 2 5.456 2.136 -3.026 1.00 0.00 N ATOM 11 CA ALA A 2 5.984 3.492 -2.934 1.00 0.00 C ATOM 12 C ALA A 2 4.922 4.521 -3.305 1.00 0.00 C ATOM 13 O ALA A 2 4.756 5.529 -2.620 1.00 0.00 O ATOM 14 CB ALA A 2 7.205 3.644 -3.830 1.00 0.00 C ATOM 0 H ALA A 2 5.725 1.635 -3.873 1.00 0.00 H new ATOM 0 HA ALA A 2 6.280 3.671 -1.900 1.00 0.00 H new ATOM 0 HB1 ALA A 2 7.589 4.661 -3.752 1.00 0.00 H new ATOM 0 HB2 ALA A 2 7.976 2.940 -3.517 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.925 3.440 -4.864 1.00 0.00 H new ATOM 20 N MET A 3 4.206 4.260 -4.394 1.00 0.00 N ATOM 21 CA MET A 3 3.160 5.165 -4.855 1.00 0.00 C ATOM 22 C MET A 3 2.020 5.239 -3.844 1.00 0.00 C ATOM 23 O MET A 3 1.332 6.254 -3.744 1.00 0.00 O ATOM 24 CB MET A 3 2.623 4.708 -6.213 1.00 0.00 C ATOM 25 CG MET A 3 2.134 3.268 -6.220 1.00 0.00 C ATOM 26 SD MET A 3 1.230 2.849 -7.723 1.00 0.00 S ATOM 27 CE MET A 3 2.424 3.308 -8.976 1.00 0.00 C ATOM 0 H MET A 3 4.331 3.430 -4.973 1.00 0.00 H new ATOM 0 HA MET A 3 3.595 6.159 -4.959 1.00 0.00 H new ATOM 0 HB2 MET A 3 1.804 5.363 -6.510 1.00 0.00 H new ATOM 0 HB3 MET A 3 3.408 4.820 -6.961 1.00 0.00 H new ATOM 0 HG2 MET A 3 2.987 2.598 -6.115 1.00 0.00 H new ATOM 0 HG3 MET A 3 1.491 3.103 -5.356 1.00 0.00 H new ATOM 0 HE1 MET A 3 2.134 2.872 -9.932 1.00 0.00 H new ATOM 0 HE2 MET A 3 2.456 4.394 -9.067 1.00 0.00 H new ATOM 0 HE3 MET A 3 3.409 2.938 -8.692 1.00 0.00 H new ATOM 37 N ALA A 4 1.828 4.157 -3.096 1.00 0.00 N ATOM 38 CA ALA A 4 0.773 4.101 -2.091 1.00 0.00 C ATOM 39 C ALA A 4 0.897 5.254 -1.101 1.00 0.00 C ATOM 40 O ALA A 4 -0.087 5.924 -0.786 1.00 0.00 O ATOM 41 CB ALA A 4 0.812 2.767 -1.360 1.00 0.00 C ATOM 0 H ALA A 4 2.389 3.308 -3.167 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.186 4.196 -2.600 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.019 2.738 -0.612 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.667 1.956 -2.074 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.778 2.649 -0.869 1.00 0.00 H new ATOM 47 N THR A 5 2.112 5.479 -0.611 1.00 0.00 N ATOM 48 CA THR A 5 2.364 6.550 0.345 1.00 0.00 C ATOM 49 C THR A 5 2.205 7.918 -0.307 1.00 0.00 C ATOM 50 O THR A 5 1.692 8.854 0.307 1.00 0.00 O ATOM 51 CB THR A 5 3.776 6.442 0.950 1.00 0.00 C ATOM 52 OG1 THR A 5 4.696 5.960 -0.036 1.00 0.00 O ATOM 53 CG2 THR A 5 3.781 5.511 2.153 1.00 0.00 C ATOM 0 H THR A 5 2.937 4.934 -0.861 1.00 0.00 H new ATOM 0 HA THR A 5 1.627 6.443 1.141 1.00 0.00 H new ATOM 0 HB THR A 5 4.083 7.435 1.278 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.400 6.245 -0.926 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.789 5.451 2.563 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.102 5.896 2.914 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.455 4.517 1.846 1.00 0.00 H new ATOM 61 N ARG A 6 2.648 8.029 -1.555 1.00 0.00 N ATOM 62 CA ARG A 6 2.555 9.284 -2.291 1.00 0.00 C ATOM 63 C ARG A 6 1.122 9.806 -2.296 1.00 0.00 C ATOM 64 O ARG A 6 0.850 10.905 -1.812 1.00 0.00 O ATOM 65 CB ARG A 6 3.046 9.095 -3.727 1.00 0.00 C ATOM 66 CG ARG A 6 3.882 10.255 -4.242 1.00 0.00 C ATOM 67 CD ARG A 6 4.982 9.777 -5.177 1.00 0.00 C ATOM 68 NE ARG A 6 5.921 8.882 -4.505 1.00 0.00 N ATOM 69 CZ ARG A 6 6.816 9.291 -3.613 1.00 0.00 C ATOM 70 NH1 ARG A 6 6.894 10.574 -3.287 1.00 0.00 N ATOM 71 NH2 ARG A 6 7.635 8.415 -3.045 1.00 0.00 N ATOM 0 H ARG A 6 3.075 7.264 -2.078 1.00 0.00 H new ATOM 0 HA ARG A 6 3.188 10.017 -1.792 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.636 8.180 -3.783 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.185 8.960 -4.382 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.240 10.963 -4.766 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.324 10.788 -3.400 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.536 9.262 -6.028 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.521 10.638 -5.572 1.00 0.00 H new ATOM 0 HE ARG A 6 5.887 7.888 -4.733 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.266 11.250 -3.722 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.582 10.885 -2.602 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.577 7.427 -3.293 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.322 8.729 -2.360 1.00 0.00 H new ATOM 85 N GLN A 7 0.210 9.011 -2.846 1.00 0.00 N ATOM 86 CA GLN A 7 -1.195 9.395 -2.915 1.00 0.00 C ATOM 87 C GLN A 7 -1.783 9.563 -1.518 1.00 0.00 C ATOM 88 O GLN A 7 -2.742 10.309 -1.323 1.00 0.00 O ATOM 89 CB GLN A 7 -1.994 8.348 -3.695 1.00 0.00 C ATOM 90 CG GLN A 7 -3.471 8.682 -3.824 1.00 0.00 C ATOM 91 CD GLN A 7 -4.118 8.013 -5.021 1.00 0.00 C ATOM 92 OE1 GLN A 7 -4.755 6.968 -4.893 1.00 0.00 O ATOM 93 NE2 GLN A 7 -3.957 8.614 -6.194 1.00 0.00 N ATOM 0 H GLN A 7 0.418 8.098 -3.250 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.259 10.352 -3.434 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.565 8.244 -4.692 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.890 7.382 -3.201 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.990 8.374 -2.916 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.589 9.762 -3.908 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.421 9.480 -6.254 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.370 8.210 -7.035 1.00 0.00 H new ATOM 102 N ALA A 8 -1.201 8.865 -0.549 1.00 0.00 N ATOM 103 CA ALA A 8 -1.666 8.938 0.831 1.00 0.00 C ATOM 104 C ALA A 8 -1.574 10.364 1.365 1.00 0.00 C ATOM 105 O ALA A 8 -2.373 10.772 2.209 1.00 0.00 O ATOM 106 CB ALA A 8 -0.863 7.991 1.710 1.00 0.00 C ATOM 0 H ALA A 8 -0.406 8.242 -0.694 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.713 8.635 0.852 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.221 8.056 2.737 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.982 6.970 1.348 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.191 8.268 1.675 1.00 0.00 H new ATOM 112 N ARG A 9 -0.597 11.115 0.870 1.00 0.00 N ATOM 113 CA ARG A 9 -0.400 12.494 1.300 1.00 0.00 C ATOM 114 C ARG A 9 -1.305 13.442 0.517 1.00 0.00 C ATOM 115 O ARG A 9 -1.674 14.509 1.006 1.00 0.00 O ATOM 116 CB ARG A 9 1.062 12.904 1.120 1.00 0.00 C ATOM 117 CG ARG A 9 1.491 14.046 2.026 1.00 0.00 C ATOM 118 CD ARG A 9 1.817 13.553 3.427 1.00 0.00 C ATOM 119 NE ARG A 9 2.459 14.586 4.236 1.00 0.00 N ATOM 120 CZ ARG A 9 2.863 14.394 5.487 1.00 0.00 C ATOM 121 NH1 ARG A 9 2.693 13.215 6.069 1.00 0.00 N ATOM 122 NH2 ARG A 9 3.439 15.383 6.158 1.00 0.00 N ATOM 0 H ARG A 9 0.071 10.792 0.170 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.661 12.559 2.356 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.699 12.040 1.312 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.224 13.195 0.082 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.364 14.541 1.601 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.696 14.790 2.077 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.901 13.225 3.918 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.472 12.684 3.362 1.00 0.00 H new ATOM 0 HE ARG A 9 2.605 15.505 3.818 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.251 12.452 5.556 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.004 13.071 7.030 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.572 16.291 5.713 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.749 15.235 7.118 1.00 0.00 H new ATOM 136 N ARG A 10 -1.658 13.043 -0.701 1.00 0.00 N ATOM 137 CA ARG A 10 -2.518 13.857 -1.551 1.00 0.00 C ATOM 138 C ARG A 10 -3.892 14.046 -0.914 1.00 0.00 C ATOM 139 O ARG A 10 -4.494 15.113 -1.020 1.00 0.00 O ATOM 140 CB ARG A 10 -2.668 13.210 -2.929 1.00 0.00 C ATOM 141 CG ARG A 10 -1.349 13.016 -3.658 1.00 0.00 C ATOM 142 CD ARG A 10 -1.561 12.447 -5.052 1.00 0.00 C ATOM 143 NE ARG A 10 -1.795 13.495 -6.042 1.00 0.00 N ATOM 144 CZ ARG A 10 -2.277 13.263 -7.258 1.00 0.00 C ATOM 145 NH1 ARG A 10 -2.573 12.027 -7.632 1.00 0.00 N ATOM 146 NH2 ARG A 10 -2.463 14.270 -8.102 1.00 0.00 N ATOM 0 H ARG A 10 -1.362 12.162 -1.121 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.052 14.836 -1.665 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.156 12.242 -2.815 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.324 13.828 -3.542 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.828 13.971 -3.729 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.710 12.346 -3.084 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.687 11.863 -5.342 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.411 11.764 -5.039 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.576 14.458 -5.786 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.431 11.251 -6.986 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.943 11.852 -8.566 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.236 15.223 -7.817 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.833 14.091 -9.036 1.00 0.00 H new ATOM 160 N ASN A 11 -4.380 13.002 -0.252 1.00 0.00 N ATOM 161 CA ASN A 11 -5.683 13.053 0.401 1.00 0.00 C ATOM 162 C ASN A 11 -5.549 13.529 1.844 1.00 0.00 C ATOM 163 O ASN A 11 -6.483 14.099 2.410 1.00 0.00 O ATOM 164 CB ASN A 11 -6.348 11.675 0.367 1.00 0.00 C ATOM 165 CG ASN A 11 -5.437 10.580 0.888 1.00 0.00 C ATOM 166 OD1 ASN A 11 -4.991 10.623 2.035 1.00 0.00 O ATOM 167 ND2 ASN A 11 -5.157 9.593 0.046 1.00 0.00 N ATOM 0 H ASN A 11 -3.893 12.111 -0.154 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.306 13.764 -0.142 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.260 11.700 0.964 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.643 11.442 -0.656 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.549 8.828 0.340 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.549 9.599 -0.895 1.00 0.00 H new ATOM 174 N ARG A 12 -4.382 13.293 2.434 1.00 0.00 N ATOM 175 CA ARG A 12 -4.126 13.698 3.811 1.00 0.00 C ATOM 176 C ARG A 12 -3.881 15.201 3.900 1.00 0.00 C ATOM 177 O ARG A 12 -4.189 15.832 4.911 1.00 0.00 O ATOM 178 CB ARG A 12 -2.922 12.940 4.373 1.00 0.00 C ATOM 179 CG ARG A 12 -2.537 13.364 5.781 1.00 0.00 C ATOM 180 CD ARG A 12 -1.496 14.472 5.764 1.00 0.00 C ATOM 181 NE ARG A 12 -0.624 14.421 6.934 1.00 0.00 N ATOM 182 CZ ARG A 12 -0.992 14.828 8.143 1.00 0.00 C ATOM 183 NH1 ARG A 12 -2.210 15.313 8.341 1.00 0.00 N ATOM 184 NH2 ARG A 12 -0.141 14.750 9.159 1.00 0.00 N ATOM 0 H ARG A 12 -3.599 12.823 1.980 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.008 13.456 4.404 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.143 11.873 4.372 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.069 13.090 3.712 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.424 13.705 6.315 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.147 12.505 6.327 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.894 14.390 4.859 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.997 15.439 5.727 1.00 0.00 H new ATOM 0 HE ARG A 12 0.320 14.052 6.816 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.867 15.374 7.563 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.490 15.625 9.271 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.797 14.377 9.011 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.425 15.063 10.087 1.00 0.00 H new ATOM 198 N ARG A 13 -3.324 15.768 2.834 1.00 0.00 N ATOM 199 CA ARG A 13 -3.035 17.196 2.792 1.00 0.00 C ATOM 200 C ARG A 13 -4.299 17.998 2.493 1.00 0.00 C ATOM 201 O ARG A 13 -4.412 19.163 2.874 1.00 0.00 O ATOM 202 CB ARG A 13 -1.969 17.492 1.736 1.00 0.00 C ATOM 203 CG ARG A 13 -2.434 17.233 0.312 1.00 0.00 C ATOM 204 CD ARG A 13 -3.054 18.476 -0.306 1.00 0.00 C ATOM 205 NE ARG A 13 -2.877 18.513 -1.755 1.00 0.00 N ATOM 206 CZ ARG A 13 -1.751 18.893 -2.348 1.00 0.00 C ATOM 207 NH1 ARG A 13 -0.707 19.266 -1.620 1.00 0.00 N ATOM 208 NH2 ARG A 13 -1.666 18.900 -3.673 1.00 0.00 N ATOM 0 H ARG A 13 -3.064 15.260 1.989 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.659 17.494 3.771 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.661 18.534 1.825 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.089 16.881 1.939 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.589 16.907 -0.294 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.162 16.421 0.308 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.118 18.506 -0.070 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.604 19.364 0.137 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.661 18.232 -2.344 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.768 19.262 -0.602 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.156 19.557 -2.078 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.466 18.613 -4.237 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.801 19.192 -4.127 1.00 0.00 H new ATOM 222 N ARG A 14 -5.247 17.365 1.809 1.00 0.00 N ATOM 223 CA ARG A 14 -6.501 18.019 1.457 1.00 0.00 C ATOM 224 C ARG A 14 -7.440 18.077 2.659 1.00 0.00 C ATOM 225 O ARG A 14 -8.295 18.958 2.750 1.00 0.00 O ATOM 226 CB ARG A 14 -7.179 17.281 0.302 1.00 0.00 C ATOM 227 CG ARG A 14 -8.022 18.183 -0.586 1.00 0.00 C ATOM 228 CD ARG A 14 -7.166 18.919 -1.605 1.00 0.00 C ATOM 229 NE ARG A 14 -7.762 20.190 -2.005 1.00 0.00 N ATOM 230 CZ ARG A 14 -8.727 20.296 -2.912 1.00 0.00 C ATOM 231 NH1 ARG A 14 -9.202 19.212 -3.510 1.00 0.00 N ATOM 232 NH2 ARG A 14 -9.219 21.489 -3.223 1.00 0.00 N ATOM 0 H ARG A 14 -5.170 16.400 1.488 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.275 19.039 1.145 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.415 16.797 -0.307 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.811 16.491 0.708 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.773 17.587 -1.103 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.557 18.905 0.031 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.177 19.099 -1.185 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.029 18.290 -2.485 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.419 21.043 -1.564 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.827 18.293 -3.274 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.943 19.297 -4.206 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.856 22.325 -2.766 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.960 21.569 -3.919 1.00 0.00 H new ATOM 246 N ARG A 15 -7.274 17.131 3.578 1.00 0.00 N ATOM 247 CA ARG A 15 -8.107 17.073 4.773 1.00 0.00 C ATOM 248 C ARG A 15 -8.119 18.418 5.494 1.00 0.00 C ATOM 249 O ARG A 15 -9.120 18.799 6.101 1.00 0.00 O ATOM 250 CB ARG A 15 -7.605 15.981 5.719 1.00 0.00 C ATOM 251 CG ARG A 15 -8.703 15.350 6.560 1.00 0.00 C ATOM 252 CD ARG A 15 -8.383 13.903 6.899 1.00 0.00 C ATOM 253 NE ARG A 15 -9.529 13.213 7.487 1.00 0.00 N ATOM 254 CZ ARG A 15 -9.611 11.892 7.601 1.00 0.00 C ATOM 255 NH1 ARG A 15 -8.621 11.123 7.171 1.00 0.00 N ATOM 256 NH2 ARG A 15 -10.686 11.338 8.147 1.00 0.00 N ATOM 0 H ARG A 15 -6.571 16.395 3.518 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.125 16.837 4.463 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.115 15.203 5.134 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.850 16.405 6.381 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.831 15.920 7.480 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.649 15.398 6.021 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.069 13.380 5.996 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.544 13.870 7.594 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.308 13.776 7.828 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.793 11.545 6.751 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.687 10.109 7.260 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.450 11.926 8.479 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.748 10.324 8.234 1.00 0.00 H new ATOM 270 N TRP A 16 -7.001 19.131 5.422 1.00 0.00 N ATOM 271 CA TRP A 16 -6.883 20.434 6.069 1.00 0.00 C ATOM 272 C TRP A 16 -7.765 21.467 5.376 1.00 0.00 C ATOM 273 O TRP A 16 -8.326 22.351 6.024 1.00 0.00 O ATOM 274 CB TRP A 16 -5.426 20.900 6.059 1.00 0.00 C ATOM 275 CG TRP A 16 -4.606 20.309 7.166 1.00 0.00 C ATOM 276 CD1 TRP A 16 -3.433 19.621 7.039 1.00 0.00 C ATOM 277 CD2 TRP A 16 -4.899 20.353 8.567 1.00 0.00 C ATOM 278 NE1 TRP A 16 -2.979 19.234 8.277 1.00 0.00 N ATOM 279 CE2 TRP A 16 -3.860 19.671 9.231 1.00 0.00 C ATOM 280 CE3 TRP A 16 -5.936 20.902 9.325 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -3.831 19.526 10.615 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -5.906 20.757 10.699 1.00 0.00 C ATOM 283 CH2 TRP A 16 -4.860 20.074 11.332 1.00 0.00 C ATOM 0 H TRP A 16 -6.164 18.830 4.923 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.218 20.332 7.101 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.975 20.638 5.102 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.399 21.987 6.137 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.936 19.412 6.103 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -2.124 18.707 8.457 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.747 21.430 8.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.025 19.000 11.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -6.703 21.178 11.295 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -4.865 19.978 12.408 1.00 0.00 H new ATOM 294 N ARG A 17 -7.883 21.349 4.058 1.00 0.00 N ATOM 295 CA ARG A 17 -8.697 22.275 3.278 1.00 0.00 C ATOM 296 C ARG A 17 -10.179 22.092 3.592 1.00 0.00 C ATOM 297 O ARG A 17 -10.851 23.027 4.024 1.00 0.00 O ATOM 298 CB ARG A 17 -8.451 22.068 1.783 1.00 0.00 C ATOM 299 CG ARG A 17 -8.714 23.309 0.945 1.00 0.00 C ATOM 300 CD ARG A 17 -10.196 23.480 0.652 1.00 0.00 C ATOM 301 NE ARG A 17 -10.438 24.494 -0.370 1.00 0.00 N ATOM 302 CZ ARG A 17 -11.650 24.832 -0.797 1.00 0.00 C ATOM 303 NH1 ARG A 17 -12.723 24.240 -0.293 1.00 0.00 N ATOM 304 NH2 ARG A 17 -11.789 25.765 -1.731 1.00 0.00 N ATOM 0 H ARG A 17 -7.426 20.622 3.507 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.409 23.291 3.549 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.419 21.751 1.634 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.088 21.258 1.427 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.342 24.189 1.470 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.162 23.240 0.007 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.613 22.528 0.324 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.717 23.757 1.568 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.633 24.969 -0.778 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.620 23.523 0.425 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.652 24.502 -0.623 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.965 26.223 -2.121 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.720 26.024 -2.058 1.00 0.00 H new ATOM 318 N GLU A 18 -10.681 20.881 3.369 1.00 0.00 N ATOM 319 CA GLU A 18 -12.083 20.577 3.626 1.00 0.00 C ATOM 320 C GLU A 18 -12.458 20.916 5.066 1.00 0.00 C ATOM 321 O GLU A 18 -13.606 21.252 5.357 1.00 0.00 O ATOM 322 CB GLU A 18 -12.367 19.099 3.348 1.00 0.00 C ATOM 323 CG GLU A 18 -11.623 18.152 4.273 1.00 0.00 C ATOM 324 CD GLU A 18 -11.928 16.695 3.984 1.00 0.00 C ATOM 325 OE1 GLU A 18 -11.969 16.321 2.794 1.00 0.00 O ATOM 326 OE2 GLU A 18 -12.125 15.928 4.950 1.00 0.00 O ATOM 0 H GLU A 18 -10.138 20.096 3.011 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.689 21.188 2.957 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -13.438 18.919 3.443 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.096 18.873 2.317 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.551 18.321 4.174 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -11.888 18.377 5.306 1.00 0.00 H new ATOM 333 N ARG A 19 -11.482 20.825 5.963 1.00 0.00 N ATOM 334 CA ARG A 19 -11.708 21.120 7.372 1.00 0.00 C ATOM 335 C ARG A 19 -11.751 22.626 7.613 1.00 0.00 C ATOM 336 O ARG A 19 -12.380 23.094 8.562 1.00 0.00 O ATOM 337 CB ARG A 19 -10.612 20.487 8.231 1.00 0.00 C ATOM 338 CG ARG A 19 -10.817 19.002 8.483 1.00 0.00 C ATOM 339 CD ARG A 19 -11.954 18.754 9.461 1.00 0.00 C ATOM 340 NE ARG A 19 -11.788 17.499 10.188 1.00 0.00 N ATOM 341 CZ ARG A 19 -12.108 16.311 9.687 1.00 0.00 C ATOM 342 NH1 ARG A 19 -12.608 16.218 8.463 1.00 0.00 N ATOM 343 NH2 ARG A 19 -11.927 15.214 10.410 1.00 0.00 N ATOM 0 H ARG A 19 -10.526 20.549 5.738 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.672 20.696 7.655 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.649 20.634 7.743 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.567 21.006 9.188 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.030 18.498 7.540 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.897 18.568 8.875 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.008 19.579 10.171 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.900 18.737 8.920 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.405 17.536 11.133 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.748 17.060 7.904 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.853 15.305 8.080 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.542 15.282 11.352 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.173 14.302 10.024 1.00 0.00 H new ATOM 357 N GLN A 20 -11.079 23.377 6.747 1.00 0.00 N ATOM 358 CA GLN A 20 -11.040 24.830 6.866 1.00 0.00 C ATOM 359 C GLN A 20 -12.389 25.443 6.504 1.00 0.00 C ATOM 360 O GLN A 20 -12.734 26.528 6.971 1.00 0.00 O ATOM 361 CB GLN A 20 -9.946 25.408 5.966 1.00 0.00 C ATOM 362 CG GLN A 20 -9.338 26.695 6.498 1.00 0.00 C ATOM 363 CD GLN A 20 -8.220 27.220 5.618 1.00 0.00 C ATOM 364 OE1 GLN A 20 -8.309 28.320 5.072 1.00 0.00 O ATOM 365 NE2 GLN A 20 -7.160 26.433 5.476 1.00 0.00 N ATOM 0 H GLN A 20 -10.554 23.004 5.956 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.816 25.078 7.903 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.157 24.666 5.845 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.362 25.595 4.976 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.117 27.453 6.581 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.953 26.522 7.503 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.129 25.529 5.947 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.377 26.732 4.896 1.00 0.00 H new ATOM 374 N ARG A 21 -13.148 24.740 5.669 1.00 0.00 N ATOM 375 CA ARG A 21 -14.458 25.215 5.244 1.00 0.00 C ATOM 376 C ARG A 21 -15.320 25.586 6.448 1.00 0.00 C ATOM 377 O ARG A 21 -16.160 26.482 6.370 1.00 0.00 O ATOM 378 CB ARG A 21 -15.165 24.147 4.407 1.00 0.00 C ATOM 379 CG ARG A 21 -16.242 24.705 3.491 1.00 0.00 C ATOM 380 CD ARG A 21 -15.646 25.578 2.398 1.00 0.00 C ATOM 381 NE ARG A 21 -16.452 25.557 1.180 1.00 0.00 N ATOM 382 CZ ARG A 21 -16.288 26.410 0.175 1.00 0.00 C ATOM 383 NH1 ARG A 21 -15.350 27.345 0.242 1.00 0.00 N ATOM 384 NH2 ARG A 21 -17.061 26.327 -0.900 1.00 0.00 N ATOM 0 H ARG A 21 -12.877 23.839 5.274 1.00 0.00 H new ATOM 0 HA ARG A 21 -14.312 26.107 4.635 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -14.425 23.621 3.805 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.613 23.412 5.075 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -16.798 23.884 3.039 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -16.953 25.288 4.076 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.561 26.603 2.759 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -14.637 25.235 2.171 1.00 0.00 H new ATOM 0 HE ARG A 21 -17.181 24.848 1.097 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -14.753 27.410 1.066 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -15.226 27.999 -0.531 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -17.782 25.608 -0.955 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -16.934 26.983 -1.671 1.00 0.00 H new ATOM 398 N ALA A 22 -15.105 24.889 7.559 1.00 0.00 N ATOM 399 CA ALA A 22 -15.860 25.146 8.779 1.00 0.00 C ATOM 400 C ALA A 22 -15.538 26.525 9.345 1.00 0.00 C ATOM 401 O ALA A 22 -16.415 27.214 9.864 1.00 0.00 O ATOM 402 CB ALA A 22 -15.572 24.069 9.814 1.00 0.00 C ATOM 0 H ALA A 22 -14.415 24.142 7.639 1.00 0.00 H new ATOM 0 HA ALA A 22 -16.921 25.123 8.531 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.142 24.273 10.720 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.859 23.096 9.416 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.508 24.065 10.049 1.00 0.00 H new ATOM 408 N ALA A 23 -14.274 26.922 9.240 1.00 0.00 N ATOM 409 CA ALA A 23 -13.837 28.219 9.740 1.00 0.00 C ATOM 410 C ALA A 23 -14.070 29.314 8.704 1.00 0.00 C ATOM 411 O ALA A 23 -14.705 30.328 8.992 1.00 0.00 O ATOM 412 CB ALA A 23 -12.367 28.166 10.132 1.00 0.00 C ATOM 0 H ALA A 23 -13.535 26.364 8.813 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.429 28.458 10.623 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.054 29.142 10.504 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.225 27.418 10.912 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.768 27.900 9.261 1.00 0.00 H new ATOM 418 N ALA A 24 -13.552 29.102 7.499 1.00 0.00 N ATOM 419 CA ALA A 24 -13.706 30.070 6.420 1.00 0.00 C ATOM 420 C ALA A 24 -15.177 30.294 6.089 1.00 0.00 C ATOM 421 O ALA A 24 -15.607 31.424 5.862 1.00 0.00 O ATOM 422 CB ALA A 24 -12.948 29.608 5.184 1.00 0.00 C ATOM 0 H ALA A 24 -13.022 28.268 7.245 1.00 0.00 H new ATOM 0 HA ALA A 24 -13.288 31.019 6.755 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.072 30.340 4.386 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.889 29.507 5.423 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.339 28.645 4.856 1.00 0.00 H new ATOM 428 N ALA A 25 -15.944 29.209 6.061 1.00 0.00 N ATOM 429 CA ALA A 25 -17.368 29.287 5.759 1.00 0.00 C ATOM 430 C ALA A 25 -18.209 28.946 6.984 1.00 0.00 C ATOM 431 O ALA A 25 -17.932 27.974 7.688 1.00 0.00 O ATOM 432 CB ALA A 25 -17.714 28.360 4.603 1.00 0.00 C ATOM 0 H ALA A 25 -15.603 28.265 6.244 1.00 0.00 H new ATOM 0 HA ALA A 25 -17.597 30.312 5.469 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -18.780 28.428 4.388 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -17.147 28.653 3.720 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -17.463 27.334 4.872 1.00 0.00 H new ATOM 438 N ARG A 26 -19.237 29.750 7.233 1.00 0.00 N ATOM 439 CA ARG A 26 -20.118 29.533 8.374 1.00 0.00 C ATOM 440 C ARG A 26 -21.459 28.960 7.926 1.00 0.00 C ATOM 441 O ARG A 26 -22.233 28.456 8.739 1.00 0.00 O ATOM 442 CB ARG A 26 -20.339 30.844 9.131 1.00 0.00 C ATOM 443 CG ARG A 26 -19.194 31.211 10.062 1.00 0.00 C ATOM 444 CD ARG A 26 -19.296 32.654 10.529 1.00 0.00 C ATOM 445 NE ARG A 26 -18.967 33.599 9.466 1.00 0.00 N ATOM 446 CZ ARG A 26 -18.862 34.909 9.653 1.00 0.00 C ATOM 447 NH1 ARG A 26 -19.059 35.428 10.857 1.00 0.00 N ATOM 448 NH2 ARG A 26 -18.558 35.704 8.635 1.00 0.00 N ATOM 449 OXT ARG A 26 -21.790 28.998 6.743 1.00 0.00 O ATOM 0 H ARG A 26 -19.480 30.558 6.660 1.00 0.00 H new ATOM 0 HA ARG A 26 -19.639 28.813 9.038 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -20.483 31.650 8.411 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -21.258 30.768 9.712 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -19.199 30.547 10.926 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -18.244 31.060 9.549 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -20.307 32.848 10.886 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -18.624 32.810 11.373 1.00 0.00 H new ATOM 0 HE ARG A 26 -18.809 33.232 8.527 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -19.292 34.820 11.642 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -18.978 36.435 10.998 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -18.405 35.309 7.707 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -18.478 36.710 8.780 1.00 0.00 H new TER 463 ARG A 26