USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 177 hydrogens (6 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 NoAdj-H: A 1 SIN HO4 : A 1 SIN O4 : A 1 SIN C4 :(short bond) USER MOD Single : A 2 THR OG1 : rot 12:sc= 0.709 USER MOD Single : A 4 GLN :FLIP amide:sc= 0.465 F(o=-3.3!,f=0.46) USER MOD Single : A 8 ASN : amide:sc= 0.0652 X(o=0.065,f=-0.37) USER MOD Single : A 17 GLN : amide:sc= -3.58 K(o=-3.6,f=-5.4!) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 1 18.545 10.146 -1.999 1.00 0.00 C HETATM 2 O1 SIN A 1 17.574 10.227 -1.269 1.00 0.00 O HETATM 3 C2 SIN A 1 19.005 11.348 -2.835 1.00 0.00 C HETATM 4 C3 SIN A 1 17.823 11.897 -3.662 1.00 0.00 C HETATM 5 C4 SIN A 1 17.011 12.884 -2.804 1.00 0.00 C HETATM 6 O3 SIN A 1 16.043 12.432 -2.213 1.00 0.00 O HETATM 7 O4 SIN A 1 17.410 14.037 -2.787 1.00 0.00 O HETATM 0 H32 SIN A 1 18.193 12.396 -4.558 1.00 0.00 H new HETATM 0 H31 SIN A 1 17.186 11.077 -3.994 1.00 0.00 H new HETATM 0 H22 SIN A 1 19.396 12.128 -2.182 1.00 0.00 H new HETATM 0 H21 SIN A 1 19.817 11.051 -3.498 1.00 0.00 H new ATOM 12 N THR A 2 19.268 9.061 -2.134 1.00 0.00 N ATOM 13 CA THR A 2 18.937 7.808 -1.379 1.00 0.00 C ATOM 14 C THR A 2 18.997 8.031 0.143 1.00 0.00 C ATOM 15 O THR A 2 18.568 7.187 0.907 1.00 0.00 O ATOM 16 CB THR A 2 19.933 6.677 -1.776 1.00 0.00 C ATOM 17 OG1 THR A 2 20.290 6.912 -3.133 1.00 0.00 O ATOM 18 CG2 THR A 2 19.209 5.316 -1.833 1.00 0.00 C ATOM 0 HA THR A 2 17.919 7.520 -1.640 1.00 0.00 H new ATOM 0 HB THR A 2 20.760 6.669 -1.066 1.00 0.00 H new ATOM 0 HG1 THR A 2 19.978 7.801 -3.404 1.00 0.00 H new ATOM 0 HG21 THR A 2 19.919 4.537 -2.112 1.00 0.00 H new ATOM 0 HG22 THR A 2 18.786 5.088 -0.855 1.00 0.00 H new ATOM 0 HG23 THR A 2 18.410 5.360 -2.573 1.00 0.00 H new ATOM 26 N ARG A 3 19.528 9.164 0.533 1.00 0.00 N ATOM 27 CA ARG A 3 19.646 9.513 1.985 1.00 0.00 C ATOM 28 C ARG A 3 18.222 9.638 2.537 1.00 0.00 C ATOM 29 O ARG A 3 17.880 9.041 3.540 1.00 0.00 O ATOM 30 CB ARG A 3 20.395 10.879 2.178 1.00 0.00 C ATOM 31 CG ARG A 3 21.227 11.307 0.940 1.00 0.00 C ATOM 32 CD ARG A 3 22.314 10.250 0.605 1.00 0.00 C ATOM 33 NE ARG A 3 22.033 9.667 -0.745 1.00 0.00 N ATOM 34 CZ ARG A 3 22.260 10.343 -1.844 1.00 0.00 C ATOM 35 NH1 ARG A 3 22.740 11.558 -1.811 1.00 0.00 N ATOM 36 NH2 ARG A 3 22.004 9.790 -2.996 1.00 0.00 N ATOM 0 H ARG A 3 19.891 9.874 -0.103 1.00 0.00 H new ATOM 0 HA ARG A 3 20.215 8.743 2.506 1.00 0.00 H new ATOM 0 HB2 ARG A 3 19.665 11.657 2.402 1.00 0.00 H new ATOM 0 HB3 ARG A 3 21.056 10.804 3.042 1.00 0.00 H new ATOM 0 HG2 ARG A 3 20.567 11.439 0.082 1.00 0.00 H new ATOM 0 HG3 ARG A 3 21.699 12.271 1.131 1.00 0.00 H new ATOM 0 HD2 ARG A 3 23.302 10.710 0.617 1.00 0.00 H new ATOM 0 HD3 ARG A 3 22.319 9.464 1.360 1.00 0.00 H new ATOM 0 HE ARG A 3 21.656 8.721 -0.811 1.00 0.00 H new ATOM 0 HH11 ARG A 3 22.947 12.001 -0.916 1.00 0.00 H new ATOM 0 HH12 ARG A 3 22.908 12.064 -2.681 1.00 0.00 H new ATOM 0 HH21 ARG A 3 21.631 8.841 -3.035 1.00 0.00 H new ATOM 0 HH22 ARG A 3 22.176 10.306 -3.859 1.00 0.00 H new ATOM 50 N GLN A 4 17.441 10.423 1.837 1.00 0.00 N ATOM 51 CA GLN A 4 16.017 10.657 2.229 1.00 0.00 C ATOM 52 C GLN A 4 15.237 9.369 1.944 1.00 0.00 C ATOM 53 O GLN A 4 14.321 9.020 2.664 1.00 0.00 O ATOM 54 CB GLN A 4 15.459 11.826 1.399 1.00 0.00 C ATOM 55 CG GLN A 4 16.250 13.120 1.730 1.00 0.00 C ATOM 56 CD GLN A 4 17.021 13.591 0.492 1.00 0.00 C ATOM 57 OE1 GLN A 4 18.056 12.907 0.083 1.00 0.00 O flip ATOM 58 NE2 GLN A 4 16.686 14.588 -0.115 1.00 0.00 N flip ATOM 0 H GLN A 4 17.736 10.920 0.996 1.00 0.00 H new ATOM 0 HA GLN A 4 15.931 10.911 3.286 1.00 0.00 H new ATOM 0 HB2 GLN A 4 15.538 11.601 0.335 1.00 0.00 H new ATOM 0 HB3 GLN A 4 14.401 11.968 1.617 1.00 0.00 H new ATOM 0 HG2 GLN A 4 15.565 13.901 2.061 1.00 0.00 H new ATOM 0 HG3 GLN A 4 16.942 12.934 2.551 1.00 0.00 H new ATOM 0 HE21 GLN A 4 15.879 15.128 0.197 1.00 0.00 H new ATOM 0 HE22 GLN A 4 17.212 14.885 -0.937 1.00 0.00 H new ATOM 67 N ALA A 5 15.643 8.709 0.886 1.00 0.00 N ATOM 68 CA ALA A 5 15.001 7.430 0.464 1.00 0.00 C ATOM 69 C ALA A 5 15.781 6.299 1.156 1.00 0.00 C ATOM 70 O ALA A 5 16.317 5.409 0.525 1.00 0.00 O ATOM 71 CB ALA A 5 15.083 7.342 -1.077 1.00 0.00 C ATOM 0 H ALA A 5 16.410 9.013 0.286 1.00 0.00 H new ATOM 0 HA ALA A 5 13.950 7.361 0.744 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.620 6.414 -1.414 1.00 0.00 H new ATOM 0 HB2 ALA A 5 14.559 8.190 -1.518 1.00 0.00 H new ATOM 0 HB3 ALA A 5 16.128 7.359 -1.387 1.00 0.00 H new ATOM 77 N ARG A 6 15.813 6.392 2.464 1.00 0.00 N ATOM 78 CA ARG A 6 16.526 5.384 3.313 1.00 0.00 C ATOM 79 C ARG A 6 16.000 3.963 3.071 1.00 0.00 C ATOM 80 O ARG A 6 16.727 3.000 3.223 1.00 0.00 O ATOM 81 CB ARG A 6 16.344 5.777 4.799 1.00 0.00 C ATOM 82 CG ARG A 6 14.841 5.827 5.195 1.00 0.00 C ATOM 83 CD ARG A 6 14.451 4.546 5.965 1.00 0.00 C ATOM 84 NE ARG A 6 13.094 4.750 6.564 1.00 0.00 N ATOM 85 CZ ARG A 6 12.932 5.440 7.667 1.00 0.00 C ATOM 86 NH1 ARG A 6 13.946 5.975 8.293 1.00 0.00 N ATOM 87 NH2 ARG A 6 11.732 5.595 8.151 1.00 0.00 N ATOM 0 H ARG A 6 15.364 7.142 2.991 1.00 0.00 H new ATOM 0 HA ARG A 6 17.583 5.383 3.047 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.865 5.059 5.433 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.801 6.750 4.978 1.00 0.00 H new ATOM 0 HG2 ARG A 6 14.649 6.704 5.813 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.225 5.925 4.301 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.444 3.687 5.294 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.182 4.335 6.745 1.00 0.00 H new ATOM 0 HE ARG A 6 12.279 4.344 6.105 1.00 0.00 H new ATOM 0 HH11 ARG A 6 14.890 5.860 7.925 1.00 0.00 H new ATOM 0 HH12 ARG A 6 13.793 6.507 9.150 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.932 5.182 7.672 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.593 6.130 9.008 1.00 0.00 H new ATOM 101 N ARG A 7 14.746 3.885 2.697 1.00 0.00 N ATOM 102 CA ARG A 7 14.105 2.565 2.423 1.00 0.00 C ATOM 103 C ARG A 7 14.715 2.086 1.107 1.00 0.00 C ATOM 104 O ARG A 7 15.025 0.922 0.942 1.00 0.00 O ATOM 105 CB ARG A 7 12.584 2.755 2.281 1.00 0.00 C ATOM 106 CG ARG A 7 12.006 3.290 3.611 1.00 0.00 C ATOM 107 CD ARG A 7 10.492 3.012 3.658 1.00 0.00 C ATOM 108 NE ARG A 7 9.913 3.661 4.877 1.00 0.00 N ATOM 109 CZ ARG A 7 10.091 3.162 6.076 1.00 0.00 C ATOM 110 NH1 ARG A 7 10.787 2.074 6.269 1.00 0.00 N ATOM 111 NH2 ARG A 7 9.558 3.769 7.100 1.00 0.00 N ATOM 0 H ARG A 7 14.134 4.691 2.569 1.00 0.00 H new ATOM 0 HA ARG A 7 14.271 1.844 3.223 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.368 3.452 1.471 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.111 1.808 2.021 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.502 2.810 4.455 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.193 4.360 3.698 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.010 3.400 2.761 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.307 1.938 3.680 1.00 0.00 H new ATOM 0 HE ARG A 7 9.365 4.515 4.771 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.208 1.591 5.476 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.910 1.708 7.213 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.012 4.619 6.961 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.687 3.393 8.039 1.00 0.00 H new ATOM 125 N ASN A 8 14.862 3.036 0.217 1.00 0.00 N ATOM 126 CA ASN A 8 15.448 2.757 -1.124 1.00 0.00 C ATOM 127 C ASN A 8 16.945 2.447 -0.948 1.00 0.00 C ATOM 128 O ASN A 8 17.567 1.843 -1.801 1.00 0.00 O ATOM 129 CB ASN A 8 15.265 3.995 -2.018 1.00 0.00 C ATOM 130 CG ASN A 8 15.075 3.576 -3.480 1.00 0.00 C ATOM 131 OD1 ASN A 8 15.743 2.698 -3.991 1.00 0.00 O ATOM 132 ND2 ASN A 8 14.166 4.191 -4.184 1.00 0.00 N ATOM 0 H ASN A 8 14.595 4.009 0.369 1.00 0.00 H new ATOM 0 HA ASN A 8 14.952 1.906 -1.590 1.00 0.00 H new ATOM 0 HB2 ASN A 8 14.401 4.569 -1.683 1.00 0.00 H new ATOM 0 HB3 ASN A 8 16.134 4.647 -1.930 1.00 0.00 H new ATOM 0 HD21 ASN A 8 14.017 3.935 -5.160 1.00 0.00 H new ATOM 0 HD22 ASN A 8 13.604 4.928 -3.759 1.00 0.00 H new ATOM 139 N ARG A 9 17.457 2.888 0.174 1.00 0.00 N ATOM 140 CA ARG A 9 18.890 2.685 0.531 1.00 0.00 C ATOM 141 C ARG A 9 19.063 1.339 1.241 1.00 0.00 C ATOM 142 O ARG A 9 20.155 0.806 1.300 1.00 0.00 O ATOM 143 CB ARG A 9 19.332 3.840 1.451 1.00 0.00 C ATOM 144 CG ARG A 9 20.804 4.196 1.176 1.00 0.00 C ATOM 145 CD ARG A 9 21.332 5.148 2.268 1.00 0.00 C ATOM 146 NE ARG A 9 21.190 4.491 3.607 1.00 0.00 N ATOM 147 CZ ARG A 9 21.968 3.504 3.979 1.00 0.00 C ATOM 148 NH1 ARG A 9 22.910 3.044 3.198 1.00 0.00 N ATOM 149 NH2 ARG A 9 21.796 2.969 5.155 1.00 0.00 N ATOM 0 H ARG A 9 16.921 3.396 0.877 1.00 0.00 H new ATOM 0 HA ARG A 9 19.505 2.678 -0.369 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.700 4.712 1.283 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.207 3.553 2.495 1.00 0.00 H new ATOM 0 HG2 ARG A 9 21.407 3.288 1.151 1.00 0.00 H new ATOM 0 HG3 ARG A 9 20.896 4.667 0.197 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.377 5.393 2.079 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.776 6.086 2.249 1.00 0.00 H new ATOM 0 HE ARG A 9 20.468 4.821 4.247 1.00 0.00 H new ATOM 0 HH11 ARG A 9 23.053 3.454 2.275 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.502 2.275 3.511 1.00 0.00 H new ATOM 0 HH21 ARG A 9 21.063 3.319 5.772 1.00 0.00 H new ATOM 0 HH22 ARG A 9 22.394 2.200 5.458 1.00 0.00 H new ATOM 163 N ALA A 10 17.970 0.838 1.759 1.00 0.00 N ATOM 164 CA ALA A 10 17.990 -0.469 2.478 1.00 0.00 C ATOM 165 C ALA A 10 17.824 -1.613 1.478 1.00 0.00 C ATOM 166 O ALA A 10 18.449 -2.646 1.622 1.00 0.00 O ATOM 167 CB ALA A 10 16.846 -0.485 3.500 1.00 0.00 C ATOM 0 H ALA A 10 17.055 1.286 1.713 1.00 0.00 H new ATOM 0 HA ALA A 10 18.942 -0.598 2.994 1.00 0.00 H new ATOM 0 HB1 ALA A 10 16.848 -1.435 4.034 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.981 0.330 4.210 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.894 -0.361 2.983 1.00 0.00 H new ATOM 173 N ARG A 11 16.988 -1.393 0.493 1.00 0.00 N ATOM 174 CA ARG A 11 16.755 -2.449 -0.538 1.00 0.00 C ATOM 175 C ARG A 11 17.945 -2.518 -1.505 1.00 0.00 C ATOM 176 O ARG A 11 18.253 -3.589 -1.992 1.00 0.00 O ATOM 177 CB ARG A 11 15.448 -2.136 -1.315 1.00 0.00 C ATOM 178 CG ARG A 11 15.412 -0.682 -1.835 1.00 0.00 C ATOM 179 CD ARG A 11 15.023 -0.628 -3.330 1.00 0.00 C ATOM 180 NE ARG A 11 16.250 -0.363 -4.149 1.00 0.00 N ATOM 181 CZ ARG A 11 16.993 -1.333 -4.625 1.00 0.00 C ATOM 182 NH1 ARG A 11 16.712 -2.590 -4.409 1.00 0.00 N ATOM 183 NH2 ARG A 11 18.044 -1.032 -5.335 1.00 0.00 N ATOM 0 H ARG A 11 16.459 -0.531 0.359 1.00 0.00 H new ATOM 0 HA ARG A 11 16.655 -3.416 -0.045 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.354 -2.823 -2.156 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.591 -2.309 -0.665 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.698 -0.102 -1.250 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.389 -0.219 -1.695 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.565 -1.570 -3.633 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.283 0.155 -3.498 1.00 0.00 H new ATOM 0 HE ARG A 11 16.516 0.603 -4.342 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.893 -2.842 -3.855 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.311 -3.320 -4.794 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.277 -0.055 -5.512 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.633 -1.774 -5.713 1.00 0.00 H new ATOM 197 N ARG A 12 18.584 -1.398 -1.764 1.00 0.00 N ATOM 198 CA ARG A 12 19.754 -1.433 -2.698 1.00 0.00 C ATOM 199 C ARG A 12 20.929 -2.066 -1.945 1.00 0.00 C ATOM 200 O ARG A 12 21.760 -2.725 -2.541 1.00 0.00 O ATOM 201 CB ARG A 12 20.110 0.010 -3.159 1.00 0.00 C ATOM 202 CG ARG A 12 20.489 0.931 -1.984 1.00 0.00 C ATOM 203 CD ARG A 12 22.022 0.982 -1.778 1.00 0.00 C ATOM 204 NE ARG A 12 22.384 2.312 -1.193 1.00 0.00 N ATOM 205 CZ ARG A 12 22.432 3.398 -1.926 1.00 0.00 C ATOM 206 NH1 ARG A 12 22.161 3.371 -3.204 1.00 0.00 N ATOM 207 NH2 ARG A 12 22.755 4.531 -1.366 1.00 0.00 N ATOM 0 H ARG A 12 18.352 -0.483 -1.378 1.00 0.00 H new ATOM 0 HA ARG A 12 19.521 -2.017 -3.588 1.00 0.00 H new ATOM 0 HB2 ARG A 12 20.940 -0.032 -3.865 1.00 0.00 H new ATOM 0 HB3 ARG A 12 19.260 0.437 -3.691 1.00 0.00 H new ATOM 0 HG2 ARG A 12 20.112 1.936 -2.172 1.00 0.00 H new ATOM 0 HG3 ARG A 12 20.009 0.576 -1.072 1.00 0.00 H new ATOM 0 HD2 ARG A 12 22.341 0.178 -1.115 1.00 0.00 H new ATOM 0 HD3 ARG A 12 22.536 0.834 -2.728 1.00 0.00 H new ATOM 0 HE ARG A 12 22.599 2.375 -0.198 1.00 0.00 H new ATOM 0 HH11 ARG A 12 21.905 2.491 -3.653 1.00 0.00 H new ATOM 0 HH12 ARG A 12 22.205 4.230 -3.753 1.00 0.00 H new ATOM 0 HH21 ARG A 12 22.967 4.565 -0.369 1.00 0.00 H new ATOM 0 HH22 ARG A 12 22.796 5.383 -1.925 1.00 0.00 H new ATOM 221 N TRP A 13 20.959 -1.844 -0.651 1.00 0.00 N ATOM 222 CA TRP A 13 22.043 -2.409 0.198 1.00 0.00 C ATOM 223 C TRP A 13 21.810 -3.923 0.281 1.00 0.00 C ATOM 224 O TRP A 13 22.740 -4.700 0.224 1.00 0.00 O ATOM 225 CB TRP A 13 21.961 -1.770 1.587 1.00 0.00 C ATOM 226 CG TRP A 13 22.981 -2.452 2.498 1.00 0.00 C ATOM 227 CD1 TRP A 13 24.298 -2.118 2.571 1.00 0.00 C ATOM 228 CD2 TRP A 13 22.742 -3.482 3.357 1.00 0.00 C ATOM 229 NE1 TRP A 13 24.790 -2.949 3.460 1.00 0.00 N ATOM 230 CE2 TRP A 13 23.941 -3.805 3.990 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.580 -4.191 3.663 1.00 0.00 C ATOM 232 CZ2 TRP A 13 23.978 -4.836 4.926 1.00 0.00 C ATOM 233 CZ3 TRP A 13 21.619 -5.221 4.598 1.00 0.00 C ATOM 234 CH2 TRP A 13 22.818 -5.544 5.230 1.00 0.00 C ATOM 0 H TRP A 13 20.268 -1.288 -0.147 1.00 0.00 H new ATOM 0 HA TRP A 13 23.031 -2.208 -0.216 1.00 0.00 H new ATOM 0 HB2 TRP A 13 22.165 -0.701 1.524 1.00 0.00 H new ATOM 0 HB3 TRP A 13 20.956 -1.880 1.995 1.00 0.00 H new ATOM 0 HD1 TRP A 13 24.819 -1.346 2.023 1.00 0.00 H new ATOM 0 HE1 TRP A 13 25.775 -2.933 3.725 1.00 0.00 H new ATOM 0 HE3 TRP A 13 20.650 -3.940 3.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 24.907 -5.086 5.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 20.719 -5.770 4.834 1.00 0.00 H new ATOM 0 HH2 TRP A 13 22.848 -6.343 5.956 1.00 0.00 H new ATOM 245 N ARG A 14 20.556 -4.277 0.415 1.00 0.00 N ATOM 246 CA ARG A 14 20.155 -5.713 0.508 1.00 0.00 C ATOM 247 C ARG A 14 20.562 -6.398 -0.803 1.00 0.00 C ATOM 248 O ARG A 14 21.041 -7.514 -0.796 1.00 0.00 O ATOM 249 CB ARG A 14 18.628 -5.758 0.735 1.00 0.00 C ATOM 250 CG ARG A 14 18.051 -7.201 0.610 1.00 0.00 C ATOM 251 CD ARG A 14 17.681 -7.571 -0.854 1.00 0.00 C ATOM 252 NE ARG A 14 17.032 -6.400 -1.528 1.00 0.00 N ATOM 253 CZ ARG A 14 17.020 -6.273 -2.831 1.00 0.00 C ATOM 254 NH1 ARG A 14 17.573 -7.163 -3.613 1.00 0.00 N ATOM 255 NH2 ARG A 14 16.441 -5.232 -3.360 1.00 0.00 N ATOM 0 H ARG A 14 19.779 -3.618 0.465 1.00 0.00 H new ATOM 0 HA ARG A 14 20.642 -6.233 1.333 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.399 -5.362 1.724 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.136 -5.109 0.010 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.783 -7.915 0.988 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.165 -7.290 1.239 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.576 -7.866 -1.401 1.00 0.00 H new ATOM 0 HD3 ARG A 14 17.006 -8.427 -0.862 1.00 0.00 H new ATOM 0 HE ARG A 14 16.587 -5.682 -0.956 1.00 0.00 H new ATOM 0 HH11 ARG A 14 18.029 -7.982 -3.211 1.00 0.00 H new ATOM 0 HH12 ARG A 14 17.548 -7.038 -4.625 1.00 0.00 H new ATOM 0 HH21 ARG A 14 16.006 -4.531 -2.760 1.00 0.00 H new ATOM 0 HH22 ARG A 14 16.423 -5.118 -4.374 1.00 0.00 H new ATOM 269 N ALA A 15 20.351 -5.688 -1.885 1.00 0.00 N ATOM 270 CA ALA A 15 20.698 -6.216 -3.239 1.00 0.00 C ATOM 271 C ALA A 15 22.222 -6.369 -3.334 1.00 0.00 C ATOM 272 O ALA A 15 22.719 -7.305 -3.928 1.00 0.00 O ATOM 273 CB ALA A 15 20.193 -5.231 -4.302 1.00 0.00 C ATOM 0 H ALA A 15 19.947 -4.751 -1.885 1.00 0.00 H new ATOM 0 HA ALA A 15 20.230 -7.187 -3.403 1.00 0.00 H new ATOM 0 HB1 ALA A 15 20.442 -5.608 -5.294 1.00 0.00 H new ATOM 0 HB2 ALA A 15 19.112 -5.124 -4.215 1.00 0.00 H new ATOM 0 HB3 ALA A 15 20.667 -4.261 -4.153 1.00 0.00 H new ATOM 279 N ARG A 16 22.908 -5.427 -2.732 1.00 0.00 N ATOM 280 CA ARG A 16 24.405 -5.432 -2.730 1.00 0.00 C ATOM 281 C ARG A 16 24.887 -6.620 -1.882 1.00 0.00 C ATOM 282 O ARG A 16 25.930 -7.189 -2.139 1.00 0.00 O ATOM 283 CB ARG A 16 24.903 -4.098 -2.135 1.00 0.00 C ATOM 284 CG ARG A 16 26.400 -3.867 -2.482 1.00 0.00 C ATOM 285 CD ARG A 16 27.242 -3.784 -1.193 1.00 0.00 C ATOM 286 NE ARG A 16 27.489 -5.175 -0.707 1.00 0.00 N ATOM 287 CZ ARG A 16 28.010 -5.409 0.470 1.00 0.00 C ATOM 288 NH1 ARG A 16 28.343 -4.435 1.275 1.00 0.00 N ATOM 289 NH2 ARG A 16 28.201 -6.644 0.841 1.00 0.00 N ATOM 0 H ARG A 16 22.487 -4.643 -2.234 1.00 0.00 H new ATOM 0 HA ARG A 16 24.798 -5.535 -3.741 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.303 -3.275 -2.523 1.00 0.00 H new ATOM 0 HB3 ARG A 16 24.772 -4.105 -1.053 1.00 0.00 H new ATOM 0 HG2 ARG A 16 26.764 -4.680 -3.111 1.00 0.00 H new ATOM 0 HG3 ARG A 16 26.509 -2.947 -3.056 1.00 0.00 H new ATOM 0 HD2 ARG A 16 28.186 -3.276 -1.388 1.00 0.00 H new ATOM 0 HD3 ARG A 16 26.718 -3.203 -0.434 1.00 0.00 H new ATOM 0 HE ARG A 16 27.245 -5.962 -1.308 1.00 0.00 H new ATOM 0 HH11 ARG A 16 28.198 -3.466 0.991 1.00 0.00 H new ATOM 0 HH12 ARG A 16 28.748 -4.644 2.188 1.00 0.00 H new ATOM 0 HH21 ARG A 16 27.945 -7.409 0.217 1.00 0.00 H new ATOM 0 HH22 ARG A 16 28.606 -6.845 1.755 1.00 0.00 H new ATOM 303 N GLN A 17 24.090 -6.943 -0.896 1.00 0.00 N ATOM 304 CA GLN A 17 24.394 -8.074 0.033 1.00 0.00 C ATOM 305 C GLN A 17 23.819 -9.378 -0.548 1.00 0.00 C ATOM 306 O GLN A 17 24.128 -10.451 -0.065 1.00 0.00 O ATOM 307 CB GLN A 17 23.755 -7.768 1.413 1.00 0.00 C ATOM 308 CG GLN A 17 24.850 -7.420 2.450 1.00 0.00 C ATOM 309 CD GLN A 17 25.441 -6.018 2.215 1.00 0.00 C ATOM 310 OE1 GLN A 17 25.116 -5.316 1.278 1.00 0.00 O ATOM 311 NE2 GLN A 17 26.327 -5.573 3.062 1.00 0.00 N ATOM 0 H GLN A 17 23.217 -6.456 -0.691 1.00 0.00 H new ATOM 0 HA GLN A 17 25.471 -8.190 0.152 1.00 0.00 H new ATOM 0 HB2 GLN A 17 23.056 -6.937 1.321 1.00 0.00 H new ATOM 0 HB3 GLN A 17 23.182 -8.630 1.755 1.00 0.00 H new ATOM 0 HG2 GLN A 17 24.429 -7.472 3.454 1.00 0.00 H new ATOM 0 HG3 GLN A 17 25.646 -8.162 2.400 1.00 0.00 H new ATOM 0 HE21 GLN A 17 26.610 -6.150 3.854 1.00 0.00 H new ATOM 0 HE22 GLN A 17 26.737 -4.648 2.933 1.00 0.00 H new ATOM 320 N ARG A 18 23.003 -9.233 -1.567 1.00 0.00 N ATOM 321 CA ARG A 18 22.345 -10.387 -2.264 1.00 0.00 C ATOM 322 C ARG A 18 21.517 -11.254 -1.295 1.00 0.00 C ATOM 323 O ARG A 18 21.363 -10.950 -0.129 1.00 0.00 O ATOM 324 CB ARG A 18 23.444 -11.257 -2.957 1.00 0.00 C ATOM 325 CG ARG A 18 23.813 -10.654 -4.337 1.00 0.00 C ATOM 326 CD ARG A 18 24.917 -9.587 -4.194 1.00 0.00 C ATOM 327 NE ARG A 18 26.246 -10.277 -4.141 1.00 0.00 N ATOM 328 CZ ARG A 18 26.943 -10.396 -3.036 1.00 0.00 C ATOM 329 NH1 ARG A 18 26.526 -9.919 -1.894 1.00 0.00 N ATOM 330 NH2 ARG A 18 28.091 -11.014 -3.083 1.00 0.00 N ATOM 0 H ARG A 18 22.757 -8.324 -1.959 1.00 0.00 H new ATOM 0 HA ARG A 18 21.654 -9.988 -3.007 1.00 0.00 H new ATOM 0 HB2 ARG A 18 24.331 -11.307 -2.325 1.00 0.00 H new ATOM 0 HB3 ARG A 18 23.084 -12.278 -3.083 1.00 0.00 H new ATOM 0 HG2 ARG A 18 24.151 -11.446 -5.006 1.00 0.00 H new ATOM 0 HG3 ARG A 18 22.928 -10.209 -4.792 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.884 -8.894 -5.035 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.760 -8.999 -3.290 1.00 0.00 H new ATOM 0 HE ARG A 18 26.625 -10.671 -5.002 1.00 0.00 H new ATOM 0 HH11 ARG A 18 25.630 -9.434 -1.840 1.00 0.00 H new ATOM 0 HH12 ARG A 18 27.096 -10.031 -1.056 1.00 0.00 H new ATOM 0 HH21 ARG A 18 28.430 -11.393 -3.967 1.00 0.00 H new ATOM 0 HH22 ARG A 18 28.649 -11.118 -2.236 1.00 0.00 H new HETATM 344 N NH2 A 19 20.961 -12.347 -1.743 1.00 0.00 N TER 347 NH2 A 19