USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=1 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 23:sc= 0.412 USER MOD Single : A 4 GLN : amide:sc= -0.219 K(o=-0.22,f=-0.92) USER MOD Single : A 8 ASN : amide:sc= -1.05 K(o=-1,f=-7.6!) USER MOD Single : A 17 GLN : amide:sc= -4.63! C(o=-4.6!,f=-4.4!) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 1 12.686 11.114 -1.480 1.00 0.00 C HETATM 2 O1 SIN A 1 12.930 10.073 -0.900 1.00 0.00 O HETATM 3 C2 SIN A 1 11.260 11.695 -1.462 1.00 0.00 C HETATM 4 C3 SIN A 1 11.251 13.225 -1.170 1.00 0.00 C HETATM 5 C4 SIN A 1 12.412 13.644 -0.243 1.00 0.00 C HETATM 6 O3 SIN A 1 12.399 13.184 0.886 1.00 0.00 O HETATM 7 O4 SIN A 1 13.248 14.395 -0.718 1.00 0.00 O HETATM 0 H32 SIN A 1 11.321 13.774 -2.109 1.00 0.00 H new HETATM 0 H31 SIN A 1 10.302 13.501 -0.710 1.00 0.00 H new HETATM 0 H22 SIN A 1 10.781 11.508 -2.423 1.00 0.00 H new HETATM 0 H21 SIN A 1 10.669 11.179 -0.705 1.00 0.00 H new ATOM 12 N THR A 2 13.576 11.809 -2.144 1.00 0.00 N ATOM 13 CA THR A 2 15.001 11.360 -2.241 1.00 0.00 C ATOM 14 C THR A 2 15.629 11.262 -0.842 1.00 0.00 C ATOM 15 O THR A 2 16.362 10.336 -0.559 1.00 0.00 O ATOM 16 CB THR A 2 15.781 12.368 -3.106 1.00 0.00 C ATOM 17 OG1 THR A 2 15.004 12.509 -4.288 1.00 0.00 O ATOM 18 CG2 THR A 2 17.105 11.763 -3.606 1.00 0.00 C ATOM 0 HA THR A 2 15.042 10.372 -2.700 1.00 0.00 H new ATOM 0 HB THR A 2 15.966 13.278 -2.535 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.076 12.254 -4.102 1.00 0.00 H new ATOM 0 HG21 THR A 2 17.634 12.497 -4.214 1.00 0.00 H new ATOM 0 HG22 THR A 2 17.723 11.485 -2.752 1.00 0.00 H new ATOM 0 HG23 THR A 2 16.897 10.877 -4.206 1.00 0.00 H new ATOM 26 N ARG A 3 15.319 12.228 -0.013 1.00 0.00 N ATOM 27 CA ARG A 3 15.864 12.244 1.381 1.00 0.00 C ATOM 28 C ARG A 3 15.202 11.102 2.166 1.00 0.00 C ATOM 29 O ARG A 3 15.806 10.517 3.045 1.00 0.00 O ATOM 30 CB ARG A 3 15.538 13.601 2.054 1.00 0.00 C ATOM 31 CG ARG A 3 16.680 14.613 1.822 1.00 0.00 C ATOM 32 CD ARG A 3 16.691 15.095 0.356 1.00 0.00 C ATOM 33 NE ARG A 3 17.681 14.271 -0.402 1.00 0.00 N ATOM 34 CZ ARG A 3 18.008 14.565 -1.636 1.00 0.00 C ATOM 35 NH1 ARG A 3 17.480 15.585 -2.257 1.00 0.00 N ATOM 36 NH2 ARG A 3 18.882 13.820 -2.252 1.00 0.00 N ATOM 0 H ARG A 3 14.708 13.011 -0.243 1.00 0.00 H new ATOM 0 HA ARG A 3 16.946 12.113 1.366 1.00 0.00 H new ATOM 0 HB2 ARG A 3 14.606 13.998 1.651 1.00 0.00 H new ATOM 0 HB3 ARG A 3 15.386 13.455 3.123 1.00 0.00 H new ATOM 0 HG2 ARG A 3 16.558 15.466 2.490 1.00 0.00 H new ATOM 0 HG3 ARG A 3 17.637 14.151 2.066 1.00 0.00 H new ATOM 0 HD2 ARG A 3 15.699 14.996 -0.084 1.00 0.00 H new ATOM 0 HD3 ARG A 3 16.958 16.151 0.305 1.00 0.00 H new ATOM 0 HE ARG A 3 18.110 13.464 0.050 1.00 0.00 H new ATOM 0 HH11 ARG A 3 16.796 16.174 -1.781 1.00 0.00 H new ATOM 0 HH12 ARG A 3 17.751 15.793 -3.218 1.00 0.00 H new ATOM 0 HH21 ARG A 3 19.300 13.022 -1.773 1.00 0.00 H new ATOM 0 HH22 ARG A 3 19.148 14.035 -3.213 1.00 0.00 H new ATOM 50 N GLN A 4 13.971 10.826 1.810 1.00 0.00 N ATOM 51 CA GLN A 4 13.189 9.740 2.477 1.00 0.00 C ATOM 52 C GLN A 4 13.434 8.393 1.773 1.00 0.00 C ATOM 53 O GLN A 4 12.809 7.403 2.103 1.00 0.00 O ATOM 54 CB GLN A 4 11.685 10.117 2.425 1.00 0.00 C ATOM 55 CG GLN A 4 11.281 10.865 3.716 1.00 0.00 C ATOM 56 CD GLN A 4 11.828 12.300 3.692 1.00 0.00 C ATOM 57 OE1 GLN A 4 12.998 12.540 3.914 1.00 0.00 O ATOM 58 NE2 GLN A 4 11.012 13.283 3.426 1.00 0.00 N ATOM 0 H GLN A 4 13.467 11.317 1.072 1.00 0.00 H new ATOM 0 HA GLN A 4 13.507 9.636 3.514 1.00 0.00 H new ATOM 0 HB2 GLN A 4 11.489 10.744 1.555 1.00 0.00 H new ATOM 0 HB3 GLN A 4 11.080 9.217 2.312 1.00 0.00 H new ATOM 0 HG2 GLN A 4 10.195 10.884 3.809 1.00 0.00 H new ATOM 0 HG3 GLN A 4 11.667 10.336 4.587 1.00 0.00 H new ATOM 0 HE21 GLN A 4 10.028 13.092 3.238 1.00 0.00 H new ATOM 0 HE22 GLN A 4 11.358 14.242 3.406 1.00 0.00 H new ATOM 67 N ALA A 5 14.341 8.385 0.826 1.00 0.00 N ATOM 68 CA ALA A 5 14.660 7.127 0.078 1.00 0.00 C ATOM 69 C ALA A 5 15.531 6.169 0.911 1.00 0.00 C ATOM 70 O ALA A 5 16.131 5.262 0.369 1.00 0.00 O ATOM 71 CB ALA A 5 15.389 7.505 -1.221 1.00 0.00 C ATOM 0 H ALA A 5 14.878 9.202 0.537 1.00 0.00 H new ATOM 0 HA ALA A 5 13.729 6.605 -0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.630 6.600 -1.780 1.00 0.00 H new ATOM 0 HB2 ALA A 5 14.746 8.145 -1.826 1.00 0.00 H new ATOM 0 HB3 ALA A 5 16.309 8.038 -0.980 1.00 0.00 H new ATOM 77 N ARG A 6 15.577 6.392 2.203 1.00 0.00 N ATOM 78 CA ARG A 6 16.389 5.528 3.119 1.00 0.00 C ATOM 79 C ARG A 6 15.975 4.051 2.993 1.00 0.00 C ATOM 80 O ARG A 6 16.781 3.160 3.178 1.00 0.00 O ATOM 81 CB ARG A 6 16.174 6.027 4.562 1.00 0.00 C ATOM 82 CG ARG A 6 17.104 5.269 5.536 1.00 0.00 C ATOM 83 CD ARG A 6 17.029 5.925 6.927 1.00 0.00 C ATOM 84 NE ARG A 6 17.689 5.017 7.917 1.00 0.00 N ATOM 85 CZ ARG A 6 18.994 4.953 8.028 1.00 0.00 C ATOM 86 NH1 ARG A 6 19.782 5.678 7.278 1.00 0.00 N ATOM 87 NH2 ARG A 6 19.515 4.144 8.908 1.00 0.00 N ATOM 0 H ARG A 6 15.078 7.149 2.669 1.00 0.00 H new ATOM 0 HA ARG A 6 17.443 5.594 2.850 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.373 7.097 4.617 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.134 5.881 4.853 1.00 0.00 H new ATOM 0 HG2 ARG A 6 16.808 4.222 5.599 1.00 0.00 H new ATOM 0 HG3 ARG A 6 18.129 5.289 5.167 1.00 0.00 H new ATOM 0 HD2 ARG A 6 17.524 6.896 6.915 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.990 6.100 7.208 1.00 0.00 H new ATOM 0 HE ARG A 6 17.109 4.434 8.520 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.385 6.313 6.586 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.794 5.609 7.385 1.00 0.00 H new ATOM 0 HH21 ARG A 6 18.909 3.573 9.497 1.00 0.00 H new ATOM 0 HH22 ARG A 6 20.528 4.082 9.007 1.00 0.00 H new ATOM 101 N ARG A 7 14.720 3.852 2.672 1.00 0.00 N ATOM 102 CA ARG A 7 14.168 2.476 2.512 1.00 0.00 C ATOM 103 C ARG A 7 14.690 1.904 1.194 1.00 0.00 C ATOM 104 O ARG A 7 14.958 0.723 1.086 1.00 0.00 O ATOM 105 CB ARG A 7 12.622 2.560 2.510 1.00 0.00 C ATOM 106 CG ARG A 7 12.099 3.494 1.378 1.00 0.00 C ATOM 107 CD ARG A 7 10.693 4.025 1.733 1.00 0.00 C ATOM 108 NE ARG A 7 10.833 5.383 2.352 1.00 0.00 N ATOM 109 CZ ARG A 7 10.837 5.569 3.650 1.00 0.00 C ATOM 110 NH1 ARG A 7 10.718 4.579 4.494 1.00 0.00 N ATOM 111 NH2 ARG A 7 10.963 6.783 4.112 1.00 0.00 N ATOM 0 H ARG A 7 14.045 4.600 2.512 1.00 0.00 H new ATOM 0 HA ARG A 7 14.478 1.825 3.329 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.203 1.562 2.381 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.276 2.929 3.476 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.786 4.328 1.238 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.063 2.949 0.435 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.073 4.080 0.838 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.196 3.344 2.424 1.00 0.00 H new ATOM 0 HE ARG A 7 10.929 6.193 1.740 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.618 3.624 4.149 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.725 4.761 5.498 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.056 7.567 3.466 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.968 6.948 5.119 1.00 0.00 H new ATOM 125 N ASN A 8 14.815 2.784 0.232 1.00 0.00 N ATOM 126 CA ASN A 8 15.317 2.373 -1.108 1.00 0.00 C ATOM 127 C ASN A 8 16.814 2.064 -1.006 1.00 0.00 C ATOM 128 O ASN A 8 17.325 1.236 -1.732 1.00 0.00 O ATOM 129 CB ASN A 8 15.085 3.510 -2.113 1.00 0.00 C ATOM 130 CG ASN A 8 15.183 2.938 -3.532 1.00 0.00 C ATOM 131 OD1 ASN A 8 16.233 2.928 -4.144 1.00 0.00 O ATOM 132 ND2 ASN A 8 14.111 2.450 -4.093 1.00 0.00 N ATOM 0 H ASN A 8 14.589 3.775 0.321 1.00 0.00 H new ATOM 0 HA ASN A 8 14.784 1.485 -1.448 1.00 0.00 H new ATOM 0 HB2 ASN A 8 14.106 3.961 -1.954 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.825 4.297 -1.971 1.00 0.00 H new ATOM 0 HD21 ASN A 8 14.159 2.065 -5.036 1.00 0.00 H new ATOM 0 HD22 ASN A 8 13.225 2.453 -3.588 1.00 0.00 H new ATOM 139 N ARG A 9 17.466 2.750 -0.099 1.00 0.00 N ATOM 140 CA ARG A 9 18.931 2.556 0.117 1.00 0.00 C ATOM 141 C ARG A 9 19.133 1.279 0.936 1.00 0.00 C ATOM 142 O ARG A 9 20.149 0.623 0.815 1.00 0.00 O ATOM 143 CB ARG A 9 19.489 3.793 0.860 1.00 0.00 C ATOM 144 CG ARG A 9 20.112 4.775 -0.167 1.00 0.00 C ATOM 145 CD ARG A 9 19.006 5.516 -0.963 1.00 0.00 C ATOM 146 NE ARG A 9 19.439 5.677 -2.388 1.00 0.00 N ATOM 147 CZ ARG A 9 19.241 4.738 -3.283 1.00 0.00 C ATOM 148 NH1 ARG A 9 18.659 3.610 -2.978 1.00 0.00 N ATOM 149 NH2 ARG A 9 19.636 4.937 -4.510 1.00 0.00 N ATOM 0 H ARG A 9 17.036 3.447 0.509 1.00 0.00 H new ATOM 0 HA ARG A 9 19.462 2.453 -0.829 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.692 4.288 1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 9 20.240 3.485 1.587 1.00 0.00 H new ATOM 0 HG2 ARG A 9 20.741 5.499 0.351 1.00 0.00 H new ATOM 0 HG3 ARG A 9 20.757 4.228 -0.855 1.00 0.00 H new ATOM 0 HD2 ARG A 9 18.072 4.956 -0.917 1.00 0.00 H new ATOM 0 HD3 ARG A 9 18.814 6.492 -0.517 1.00 0.00 H new ATOM 0 HE ARG A 9 19.901 6.541 -2.671 1.00 0.00 H new ATOM 0 HH11 ARG A 9 18.345 3.440 -2.023 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.519 2.898 -3.695 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.092 5.814 -4.763 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.489 4.216 -5.216 1.00 0.00 H new ATOM 163 N ALA A 10 18.152 0.969 1.749 1.00 0.00 N ATOM 164 CA ALA A 10 18.219 -0.259 2.600 1.00 0.00 C ATOM 165 C ALA A 10 18.014 -1.442 1.640 1.00 0.00 C ATOM 166 O ALA A 10 18.586 -2.503 1.800 1.00 0.00 O ATOM 167 CB ALA A 10 17.099 -0.211 3.645 1.00 0.00 C ATOM 0 H ALA A 10 17.301 1.520 1.860 1.00 0.00 H new ATOM 0 HA ALA A 10 19.166 -0.345 3.133 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.144 -1.104 4.268 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.222 0.674 4.270 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.133 -0.168 3.142 1.00 0.00 H new ATOM 173 N ARG A 11 17.181 -1.181 0.663 1.00 0.00 N ATOM 174 CA ARG A 11 16.834 -2.178 -0.392 1.00 0.00 C ATOM 175 C ARG A 11 18.067 -2.295 -1.307 1.00 0.00 C ATOM 176 O ARG A 11 18.365 -3.358 -1.819 1.00 0.00 O ATOM 177 CB ARG A 11 15.584 -1.638 -1.134 1.00 0.00 C ATOM 178 CG ARG A 11 15.312 -2.378 -2.473 1.00 0.00 C ATOM 179 CD ARG A 11 14.893 -1.372 -3.575 1.00 0.00 C ATOM 180 NE ARG A 11 15.938 -0.306 -3.723 1.00 0.00 N ATOM 181 CZ ARG A 11 17.107 -0.548 -4.265 1.00 0.00 C ATOM 182 NH1 ARG A 11 17.428 -1.736 -4.703 1.00 0.00 N ATOM 183 NH2 ARG A 11 17.969 0.426 -4.367 1.00 0.00 N ATOM 0 H ARG A 11 16.711 -0.283 0.552 1.00 0.00 H new ATOM 0 HA ARG A 11 16.595 -3.169 -0.006 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.712 -1.736 -0.487 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.716 -0.574 -1.332 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.207 -2.917 -2.786 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.526 -3.120 -2.332 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.758 -1.894 -4.522 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.934 -0.920 -3.320 1.00 0.00 H new ATOM 0 HE ARG A 11 15.733 0.637 -3.392 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.762 -2.505 -4.628 1.00 0.00 H new ATOM 0 HH12 ARG A 11 18.345 -1.895 -5.120 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.729 1.357 -4.028 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.883 0.256 -4.786 1.00 0.00 H new ATOM 197 N ARG A 12 18.743 -1.183 -1.473 1.00 0.00 N ATOM 198 CA ARG A 12 19.967 -1.138 -2.331 1.00 0.00 C ATOM 199 C ARG A 12 21.058 -1.966 -1.645 1.00 0.00 C ATOM 200 O ARG A 12 21.806 -2.669 -2.295 1.00 0.00 O ATOM 201 CB ARG A 12 20.431 0.327 -2.484 1.00 0.00 C ATOM 202 CG ARG A 12 21.379 0.450 -3.698 1.00 0.00 C ATOM 203 CD ARG A 12 21.385 1.900 -4.220 1.00 0.00 C ATOM 204 NE ARG A 12 21.836 2.810 -3.119 1.00 0.00 N ATOM 205 CZ ARG A 12 22.331 3.998 -3.368 1.00 0.00 C ATOM 206 NH1 ARG A 12 22.455 4.447 -4.589 1.00 0.00 N ATOM 207 NH2 ARG A 12 22.708 4.751 -2.373 1.00 0.00 N ATOM 0 H ARG A 12 18.493 -0.292 -1.043 1.00 0.00 H new ATOM 0 HA ARG A 12 19.759 -1.544 -3.321 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.568 0.980 -2.617 1.00 0.00 H new ATOM 0 HB3 ARG A 12 20.941 0.653 -1.578 1.00 0.00 H new ATOM 0 HG2 ARG A 12 22.388 0.154 -3.413 1.00 0.00 H new ATOM 0 HG3 ARG A 12 21.059 -0.228 -4.489 1.00 0.00 H new ATOM 0 HD2 ARG A 12 22.050 1.989 -5.079 1.00 0.00 H new ATOM 0 HD3 ARG A 12 20.388 2.183 -4.558 1.00 0.00 H new ATOM 0 HE ARG A 12 21.756 2.497 -2.151 1.00 0.00 H new ATOM 0 HH11 ARG A 12 22.163 3.869 -5.377 1.00 0.00 H new ATOM 0 HH12 ARG A 12 22.844 5.376 -4.754 1.00 0.00 H new ATOM 0 HH21 ARG A 12 22.616 4.414 -1.415 1.00 0.00 H new ATOM 0 HH22 ARG A 12 23.095 5.678 -2.553 1.00 0.00 H new ATOM 221 N TRP A 13 21.100 -1.845 -0.341 1.00 0.00 N ATOM 222 CA TRP A 13 22.106 -2.588 0.471 1.00 0.00 C ATOM 223 C TRP A 13 21.771 -4.080 0.403 1.00 0.00 C ATOM 224 O TRP A 13 22.657 -4.909 0.332 1.00 0.00 O ATOM 225 CB TRP A 13 22.043 -2.096 1.927 1.00 0.00 C ATOM 226 CG TRP A 13 23.134 -2.815 2.734 1.00 0.00 C ATOM 227 CD1 TRP A 13 24.406 -2.358 2.916 1.00 0.00 C ATOM 228 CD2 TRP A 13 23.006 -4.012 3.380 1.00 0.00 C ATOM 229 NE1 TRP A 13 24.979 -3.282 3.648 1.00 0.00 N ATOM 230 CE2 TRP A 13 24.229 -4.312 3.979 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.934 -4.897 3.515 1.00 0.00 C ATOM 232 CZ2 TRP A 13 24.381 -5.488 4.709 1.00 0.00 C ATOM 233 CZ3 TRP A 13 22.088 -6.074 4.244 1.00 0.00 C ATOM 234 CH2 TRP A 13 23.311 -6.369 4.840 1.00 0.00 C ATOM 0 H TRP A 13 20.470 -1.254 0.200 1.00 0.00 H new ATOM 0 HA TRP A 13 23.112 -2.419 0.086 1.00 0.00 H new ATOM 0 HB2 TRP A 13 22.191 -1.017 1.969 1.00 0.00 H new ATOM 0 HB3 TRP A 13 21.061 -2.300 2.353 1.00 0.00 H new ATOM 0 HD1 TRP A 13 24.842 -1.443 2.542 1.00 0.00 H new ATOM 0 HE1 TRP A 13 25.952 -3.207 3.945 1.00 0.00 H new ATOM 0 HE3 TRP A 13 20.985 -4.669 3.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 25.329 -5.717 5.174 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 21.258 -6.758 4.347 1.00 0.00 H new ATOM 0 HH2 TRP A 13 23.430 -7.282 5.404 1.00 0.00 H new ATOM 245 N ARG A 14 20.493 -4.366 0.429 1.00 0.00 N ATOM 246 CA ARG A 14 20.026 -5.782 0.366 1.00 0.00 C ATOM 247 C ARG A 14 20.364 -6.343 -1.023 1.00 0.00 C ATOM 248 O ARG A 14 20.591 -7.527 -1.175 1.00 0.00 O ATOM 249 CB ARG A 14 18.504 -5.806 0.620 1.00 0.00 C ATOM 250 CG ARG A 14 17.992 -7.275 0.676 1.00 0.00 C ATOM 251 CD ARG A 14 16.947 -7.537 -0.429 1.00 0.00 C ATOM 252 NE ARG A 14 17.508 -7.112 -1.755 1.00 0.00 N ATOM 253 CZ ARG A 14 16.976 -6.150 -2.471 1.00 0.00 C ATOM 254 NH1 ARG A 14 15.920 -5.487 -2.082 1.00 0.00 N ATOM 255 NH2 ARG A 14 17.521 -5.842 -3.615 1.00 0.00 N ATOM 0 H ARG A 14 19.748 -3.672 0.492 1.00 0.00 H new ATOM 0 HA ARG A 14 20.516 -6.397 1.121 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.276 -5.298 1.557 1.00 0.00 H new ATOM 0 HB3 ARG A 14 17.987 -5.263 -0.171 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.831 -7.961 0.559 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.552 -7.474 1.653 1.00 0.00 H new ATOM 0 HD2 ARG A 14 16.685 -8.595 -0.454 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.030 -6.987 -0.216 1.00 0.00 H new ATOM 0 HE ARG A 14 18.335 -7.590 -2.113 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.477 -5.710 -1.191 1.00 0.00 H new ATOM 0 HH12 ARG A 14 15.538 -4.746 -2.670 1.00 0.00 H new ATOM 0 HH21 ARG A 14 18.346 -6.346 -3.939 1.00 0.00 H new ATOM 0 HH22 ARG A 14 17.122 -5.097 -4.186 1.00 0.00 H new ATOM 269 N ALA A 15 20.387 -5.460 -1.992 1.00 0.00 N ATOM 270 CA ALA A 15 20.708 -5.860 -3.396 1.00 0.00 C ATOM 271 C ALA A 15 22.210 -6.166 -3.458 1.00 0.00 C ATOM 272 O ALA A 15 22.633 -7.111 -4.096 1.00 0.00 O ATOM 273 CB ALA A 15 20.356 -4.701 -4.344 1.00 0.00 C ATOM 0 H ALA A 15 20.194 -4.466 -1.867 1.00 0.00 H new ATOM 0 HA ALA A 15 20.136 -6.737 -3.698 1.00 0.00 H new ATOM 0 HB1 ALA A 15 20.588 -4.987 -5.370 1.00 0.00 H new ATOM 0 HB2 ALA A 15 19.293 -4.474 -4.262 1.00 0.00 H new ATOM 0 HB3 ALA A 15 20.937 -3.820 -4.073 1.00 0.00 H new ATOM 279 N ARG A 16 22.961 -5.337 -2.773 1.00 0.00 N ATOM 280 CA ARG A 16 24.448 -5.486 -2.718 1.00 0.00 C ATOM 281 C ARG A 16 24.794 -6.761 -1.939 1.00 0.00 C ATOM 282 O ARG A 16 25.782 -7.415 -2.212 1.00 0.00 O ATOM 283 CB ARG A 16 25.052 -4.261 -2.007 1.00 0.00 C ATOM 284 CG ARG A 16 24.906 -2.991 -2.888 1.00 0.00 C ATOM 285 CD ARG A 16 26.300 -2.434 -3.227 1.00 0.00 C ATOM 286 NE ARG A 16 26.929 -1.954 -1.954 1.00 0.00 N ATOM 287 CZ ARG A 16 28.225 -1.973 -1.768 1.00 0.00 C ATOM 288 NH1 ARG A 16 29.048 -2.409 -2.684 1.00 0.00 N ATOM 289 NH2 ARG A 16 28.705 -1.542 -0.634 1.00 0.00 N ATOM 0 H ARG A 16 22.597 -4.548 -2.239 1.00 0.00 H new ATOM 0 HA ARG A 16 24.855 -5.555 -3.727 1.00 0.00 H new ATOM 0 HB2 ARG A 16 24.553 -4.106 -1.051 1.00 0.00 H new ATOM 0 HB3 ARG A 16 26.105 -4.442 -1.791 1.00 0.00 H new ATOM 0 HG2 ARG A 16 24.367 -3.232 -3.804 1.00 0.00 H new ATOM 0 HG3 ARG A 16 24.320 -2.237 -2.362 1.00 0.00 H new ATOM 0 HD2 ARG A 16 26.916 -3.205 -3.690 1.00 0.00 H new ATOM 0 HD3 ARG A 16 26.220 -1.617 -3.944 1.00 0.00 H new ATOM 0 HE ARG A 16 26.328 -1.601 -1.209 1.00 0.00 H new ATOM 0 HH11 ARG A 16 28.686 -2.748 -3.575 1.00 0.00 H new ATOM 0 HH12 ARG A 16 30.053 -2.411 -2.508 1.00 0.00 H new ATOM 0 HH21 ARG A 16 28.073 -1.198 0.089 1.00 0.00 H new ATOM 0 HH22 ARG A 16 29.712 -1.549 -0.471 1.00 0.00 H new ATOM 303 N GLN A 17 23.947 -7.062 -0.987 1.00 0.00 N ATOM 304 CA GLN A 17 24.127 -8.268 -0.128 1.00 0.00 C ATOM 305 C GLN A 17 23.759 -9.511 -0.953 1.00 0.00 C ATOM 306 O GLN A 17 24.382 -10.548 -0.833 1.00 0.00 O ATOM 307 CB GLN A 17 23.204 -8.123 1.105 1.00 0.00 C ATOM 308 CG GLN A 17 23.656 -9.066 2.243 1.00 0.00 C ATOM 309 CD GLN A 17 23.164 -10.495 1.975 1.00 0.00 C ATOM 310 OE1 GLN A 17 21.980 -10.759 1.905 1.00 0.00 O ATOM 311 NE2 GLN A 17 24.043 -11.446 1.819 1.00 0.00 N ATOM 0 H GLN A 17 23.120 -6.508 -0.766 1.00 0.00 H new ATOM 0 HA GLN A 17 25.158 -8.369 0.212 1.00 0.00 H new ATOM 0 HB2 GLN A 17 23.217 -7.091 1.455 1.00 0.00 H new ATOM 0 HB3 GLN A 17 22.176 -8.351 0.824 1.00 0.00 H new ATOM 0 HG2 GLN A 17 24.743 -9.057 2.322 1.00 0.00 H new ATOM 0 HG3 GLN A 17 23.264 -8.711 3.196 1.00 0.00 H new ATOM 0 HE21 GLN A 17 25.039 -11.234 1.876 1.00 0.00 H new ATOM 0 HE22 GLN A 17 23.734 -12.402 1.640 1.00 0.00 H new ATOM 320 N ARG A 18 22.747 -9.347 -1.769 1.00 0.00 N ATOM 321 CA ARG A 18 22.256 -10.453 -2.645 1.00 0.00 C ATOM 322 C ARG A 18 21.312 -9.862 -3.702 1.00 0.00 C ATOM 323 O ARG A 18 20.318 -9.234 -3.394 1.00 0.00 O ATOM 324 CB ARG A 18 21.505 -11.499 -1.775 1.00 0.00 C ATOM 325 CG ARG A 18 22.237 -12.860 -1.855 1.00 0.00 C ATOM 326 CD ARG A 18 21.629 -13.835 -0.836 1.00 0.00 C ATOM 327 NE ARG A 18 22.046 -13.399 0.531 1.00 0.00 N ATOM 328 CZ ARG A 18 21.689 -14.066 1.599 1.00 0.00 C ATOM 329 NH1 ARG A 18 20.951 -15.141 1.518 1.00 0.00 N ATOM 330 NH2 ARG A 18 22.082 -13.643 2.769 1.00 0.00 N ATOM 0 H ARG A 18 22.230 -8.473 -1.866 1.00 0.00 H new ATOM 0 HA ARG A 18 23.092 -10.944 -3.143 1.00 0.00 H new ATOM 0 HB2 ARG A 18 21.458 -11.160 -0.740 1.00 0.00 H new ATOM 0 HB3 ARG A 18 20.477 -11.606 -2.123 1.00 0.00 H new ATOM 0 HG2 ARG A 18 22.153 -13.271 -2.861 1.00 0.00 H new ATOM 0 HG3 ARG A 18 23.300 -12.725 -1.654 1.00 0.00 H new ATOM 0 HD2 ARG A 18 20.542 -13.842 -0.918 1.00 0.00 H new ATOM 0 HD3 ARG A 18 21.970 -14.852 -1.032 1.00 0.00 H new ATOM 0 HE ARG A 18 22.622 -12.563 0.634 1.00 0.00 H new ATOM 0 HH11 ARG A 18 20.640 -15.478 0.607 1.00 0.00 H new ATOM 0 HH12 ARG A 18 20.686 -15.643 2.366 1.00 0.00 H new ATOM 0 HH21 ARG A 18 22.658 -12.805 2.841 1.00 0.00 H new ATOM 0 HH22 ARG A 18 21.813 -14.151 3.612 1.00 0.00 H new HETATM 344 N NH2 A 19 21.591 -10.040 -4.963 1.00 0.00 N TER 347 NH2 A 19