USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 327 hydrogens (2 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.129 X(o=-0.13,f=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc=-0.00474 K(o=-0.0047,f=-1.7!) USER MOD Single : A 17 LYS NZ :NH3+ -153:sc= -0.377 (180deg=-1.48!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.243 K(o=-0.24,f=-2!) USER MOD Single : A 28 ASN : amide:sc= -0.0907 X(o=-0.091,f=-0.48) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 2.948 -17.246 -3.227 1.00 0.00 N ATOM 2 CA PRO A 1 3.659 -17.727 -2.024 1.00 0.00 C ATOM 3 C PRO A 1 2.690 -18.269 -0.976 1.00 0.00 C ATOM 4 O PRO A 1 1.628 -17.692 -0.740 1.00 0.00 O ATOM 5 CB PRO A 1 4.445 -16.545 -1.468 1.00 0.00 C ATOM 6 CG PRO A 1 3.882 -15.356 -2.180 1.00 0.00 C ATOM 7 CD PRO A 1 3.342 -15.854 -3.503 1.00 0.00 C ATOM 0 H2 PRO A 1 1.940 -17.304 -3.085 1.00 0.00 H new ATOM 0 H3 PRO A 1 3.171 -17.839 -4.027 1.00 0.00 H new ATOM 0 HA PRO A 1 4.322 -18.551 -2.286 1.00 0.00 H new ATOM 0 HB2 PRO A 1 4.321 -16.457 -0.389 1.00 0.00 H new ATOM 0 HB3 PRO A 1 5.513 -16.653 -1.658 1.00 0.00 H new ATOM 0 HG2 PRO A 1 3.092 -14.891 -1.591 1.00 0.00 H new ATOM 0 HG3 PRO A 1 4.651 -14.599 -2.336 1.00 0.00 H new ATOM 0 HD2 PRO A 1 2.493 -15.258 -3.837 1.00 0.00 H new ATOM 0 HD3 PRO A 1 4.097 -15.801 -4.287 1.00 0.00 H new ATOM 15 N ASP A 2 3.062 -19.381 -0.351 1.00 0.00 N ATOM 16 CA ASP A 2 2.226 -20.001 0.670 1.00 0.00 C ATOM 17 C ASP A 2 0.881 -20.425 0.089 1.00 0.00 C ATOM 18 O ASP A 2 0.425 -19.877 -0.915 1.00 0.00 O ATOM 19 CB ASP A 2 2.010 -19.035 1.837 1.00 0.00 C ATOM 20 CG ASP A 2 2.980 -19.279 2.976 1.00 0.00 C ATOM 21 OD1 ASP A 2 4.148 -18.850 2.863 1.00 0.00 O ATOM 22 OD2 ASP A 2 2.573 -19.901 3.980 1.00 0.00 O ATOM 0 H ASP A 2 3.937 -19.871 -0.534 1.00 0.00 H new ATOM 0 HA ASP A 2 2.740 -20.891 1.034 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.121 -18.010 1.482 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.989 -19.136 2.205 1.00 0.00 H new ATOM 27 N LYS A 3 0.250 -21.406 0.728 1.00 0.00 N ATOM 28 CA LYS A 3 -1.044 -21.905 0.275 1.00 0.00 C ATOM 29 C LYS A 3 -2.092 -20.798 0.303 1.00 0.00 C ATOM 30 O LYS A 3 -1.911 -19.772 0.960 1.00 0.00 O ATOM 31 CB LYS A 3 -1.495 -23.076 1.149 1.00 0.00 C ATOM 32 CG LYS A 3 -0.474 -24.198 1.238 1.00 0.00 C ATOM 33 CD LYS A 3 -0.285 -24.889 -0.104 1.00 0.00 C ATOM 34 CE LYS A 3 1.186 -25.138 -0.405 1.00 0.00 C ATOM 35 NZ LYS A 3 1.472 -26.582 -0.622 1.00 0.00 N ATOM 0 H LYS A 3 0.614 -21.871 1.560 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.935 -22.250 -0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.707 -22.708 2.153 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.428 -23.476 0.753 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.480 -23.796 1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.797 -24.927 1.981 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.822 -25.837 -0.104 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.720 -24.276 -0.894 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.476 -24.574 -1.291 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.793 -24.768 0.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.484 -26.709 -0.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.220 -27.118 0.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.912 -26.930 -1.427 1.00 0.00 H new ATOM 49 N ASP A 4 -3.191 -21.011 -0.415 1.00 0.00 N ATOM 50 CA ASP A 4 -4.268 -20.030 -0.473 1.00 0.00 C ATOM 51 C ASP A 4 -5.611 -20.709 -0.730 1.00 0.00 C ATOM 52 O ASP A 4 -6.484 -20.149 -1.395 1.00 0.00 O ATOM 53 CB ASP A 4 -3.982 -18.993 -1.563 1.00 0.00 C ATOM 54 CG ASP A 4 -3.515 -17.668 -0.992 1.00 0.00 C ATOM 55 OD1 ASP A 4 -4.364 -16.914 -0.473 1.00 0.00 O ATOM 56 OD2 ASP A 4 -2.300 -17.387 -1.064 1.00 0.00 O ATOM 0 H ASP A 4 -3.358 -21.854 -0.964 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.321 -19.525 0.491 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.222 -19.382 -2.240 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.884 -18.833 -2.154 1.00 0.00 H new ATOM 61 N PHE A 5 -5.771 -21.917 -0.198 1.00 0.00 N ATOM 62 CA PHE A 5 -7.007 -22.669 -0.371 1.00 0.00 C ATOM 63 C PHE A 5 -7.597 -23.066 0.979 1.00 0.00 C ATOM 64 O PHE A 5 -8.104 -24.175 1.146 1.00 0.00 O ATOM 65 CB PHE A 5 -6.757 -23.917 -1.222 1.00 0.00 C ATOM 66 CG PHE A 5 -5.883 -24.940 -0.551 1.00 0.00 C ATOM 67 CD1 PHE A 5 -4.535 -24.694 -0.350 1.00 0.00 C ATOM 68 CD2 PHE A 5 -6.412 -26.147 -0.121 1.00 0.00 C ATOM 69 CE1 PHE A 5 -3.730 -25.633 0.267 1.00 0.00 C ATOM 70 CE2 PHE A 5 -5.613 -27.090 0.495 1.00 0.00 C ATOM 71 CZ PHE A 5 -4.269 -26.833 0.690 1.00 0.00 C ATOM 0 H PHE A 5 -5.060 -22.395 0.356 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.724 -22.028 -0.884 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.715 -24.376 -1.469 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.295 -23.618 -2.163 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.108 -23.758 -0.679 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.462 -26.352 -0.270 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.680 -25.429 0.418 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.038 -28.027 0.824 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.642 -27.568 1.172 1.00 0.00 H new ATOM 81 N ILE A 6 -7.522 -22.152 1.942 1.00 0.00 N ATOM 82 CA ILE A 6 -8.047 -22.404 3.278 1.00 0.00 C ATOM 83 C ILE A 6 -9.332 -21.618 3.521 1.00 0.00 C ATOM 84 O ILE A 6 -9.501 -20.988 4.566 1.00 0.00 O ATOM 85 CB ILE A 6 -7.017 -22.038 4.366 1.00 0.00 C ATOM 86 CG1 ILE A 6 -5.657 -22.667 4.048 1.00 0.00 C ATOM 87 CG2 ILE A 6 -7.508 -22.488 5.734 1.00 0.00 C ATOM 88 CD1 ILE A 6 -4.498 -21.704 4.197 1.00 0.00 C ATOM 0 H ILE A 6 -7.102 -21.230 1.821 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.261 -23.471 3.338 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.899 -20.955 4.382 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.497 -23.521 4.707 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.672 -23.050 3.028 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.770 -22.222 6.491 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.454 -21.996 5.961 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.652 -23.568 5.731 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.566 -22.216 3.956 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.635 -20.862 3.518 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.457 -21.340 5.224 1.00 0.00 H new ATOM 100 N VAL A 7 -10.240 -21.663 2.549 1.00 0.00 N ATOM 101 CA VAL A 7 -11.514 -20.960 2.650 1.00 0.00 C ATOM 102 C VAL A 7 -11.319 -19.526 3.141 1.00 0.00 C ATOM 103 O VAL A 7 -11.700 -19.182 4.260 1.00 0.00 O ATOM 104 CB VAL A 7 -12.475 -21.704 3.597 1.00 0.00 C ATOM 105 CG1 VAL A 7 -13.775 -20.931 3.773 1.00 0.00 C ATOM 106 CG2 VAL A 7 -12.751 -23.108 3.081 1.00 0.00 C ATOM 0 H VAL A 7 -10.115 -22.181 1.680 1.00 0.00 H new ATOM 0 HA VAL A 7 -11.949 -20.929 1.651 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.996 -21.783 4.573 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -14.435 -21.478 4.446 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -13.560 -19.949 4.194 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -14.261 -20.812 2.805 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -13.431 -23.619 3.762 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -13.204 -23.049 2.091 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.815 -23.663 3.019 1.00 0.00 H new ATOM 116 N ASN A 8 -10.721 -18.693 2.293 1.00 0.00 N ATOM 117 CA ASN A 8 -10.475 -17.298 2.636 1.00 0.00 C ATOM 118 C ASN A 8 -10.082 -16.495 1.398 1.00 0.00 C ATOM 119 O ASN A 8 -8.906 -16.423 1.043 1.00 0.00 O ATOM 120 CB ASN A 8 -9.373 -17.200 3.692 1.00 0.00 C ATOM 121 CG ASN A 8 -9.644 -16.111 4.713 1.00 0.00 C ATOM 122 OD1 ASN A 8 -8.860 -15.174 4.861 1.00 0.00 O ATOM 123 ND2 ASN A 8 -10.760 -16.231 5.422 1.00 0.00 N ATOM 0 H ASN A 8 -10.398 -18.961 1.363 1.00 0.00 H new ATOM 0 HA ASN A 8 -11.396 -16.880 3.041 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.278 -18.158 4.203 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.420 -17.005 3.201 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -10.997 -15.529 6.123 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.381 -17.025 5.265 1.00 0.00 H new ATOM 130 N PRO A 9 -11.067 -15.879 0.720 1.00 0.00 N ATOM 131 CA PRO A 9 -10.816 -15.080 -0.485 1.00 0.00 C ATOM 132 C PRO A 9 -10.144 -13.746 -0.173 1.00 0.00 C ATOM 133 O PRO A 9 -10.683 -12.682 -0.478 1.00 0.00 O ATOM 134 CB PRO A 9 -12.217 -14.855 -1.054 1.00 0.00 C ATOM 135 CG PRO A 9 -13.119 -14.916 0.129 1.00 0.00 C ATOM 136 CD PRO A 9 -12.501 -15.914 1.071 1.00 0.00 C ATOM 0 HA PRO A 9 -10.135 -15.582 -1.173 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -12.290 -13.891 -1.558 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.474 -15.619 -1.788 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -13.210 -13.938 0.601 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -14.123 -15.224 -0.162 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -12.666 -15.638 2.113 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -12.923 -16.910 0.934 1.00 0.00 H new ATOM 144 N SER A 10 -8.963 -13.809 0.437 1.00 0.00 N ATOM 145 CA SER A 10 -8.215 -12.606 0.790 1.00 0.00 C ATOM 146 C SER A 10 -9.087 -11.629 1.572 1.00 0.00 C ATOM 147 O SER A 10 -9.009 -10.417 1.376 1.00 0.00 O ATOM 148 CB SER A 10 -7.675 -11.929 -0.472 1.00 0.00 C ATOM 149 OG SER A 10 -6.407 -12.454 -0.830 1.00 0.00 O ATOM 0 H SER A 10 -8.503 -14.682 0.697 1.00 0.00 H new ATOM 0 HA SER A 10 -7.379 -12.902 1.423 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.377 -12.072 -1.294 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.594 -10.855 -0.306 1.00 0.00 H new ATOM 0 HG SER A 10 -6.085 -12.006 -1.640 1.00 0.00 H new ATOM 155 N ASP A 11 -9.917 -12.167 2.459 1.00 0.00 N ATOM 156 CA ASP A 11 -10.806 -11.345 3.271 1.00 0.00 C ATOM 157 C ASP A 11 -11.759 -10.544 2.390 1.00 0.00 C ATOM 158 O ASP A 11 -11.753 -9.313 2.405 1.00 0.00 O ATOM 159 CB ASP A 11 -9.990 -10.400 4.158 1.00 0.00 C ATOM 160 CG ASP A 11 -10.642 -10.167 5.506 1.00 0.00 C ATOM 161 OD1 ASP A 11 -11.881 -10.297 5.597 1.00 0.00 O ATOM 162 OD2 ASP A 11 -9.915 -9.855 6.473 1.00 0.00 O ATOM 0 H ASP A 11 -9.993 -13.169 2.634 1.00 0.00 H new ATOM 0 HA ASP A 11 -11.397 -12.005 3.905 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -8.993 -10.815 4.306 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.865 -9.445 3.648 1.00 0.00 H new ATOM 167 N LEU A 12 -12.580 -11.253 1.621 1.00 0.00 N ATOM 168 CA LEU A 12 -13.541 -10.611 0.732 1.00 0.00 C ATOM 169 C LEU A 12 -14.653 -9.940 1.531 1.00 0.00 C ATOM 170 O LEU A 12 -15.757 -10.473 1.649 1.00 0.00 O ATOM 171 CB LEU A 12 -14.136 -11.638 -0.233 1.00 0.00 C ATOM 172 CG LEU A 12 -14.926 -11.046 -1.401 1.00 0.00 C ATOM 173 CD1 LEU A 12 -14.857 -11.965 -2.611 1.00 0.00 C ATOM 174 CD2 LEU A 12 -16.371 -10.806 -0.993 1.00 0.00 C ATOM 0 H LEU A 12 -12.599 -12.273 1.596 1.00 0.00 H new ATOM 0 HA LEU A 12 -13.018 -9.846 0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -13.327 -12.249 -0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -14.791 -12.305 0.328 1.00 0.00 H new ATOM 0 HG LEU A 12 -14.480 -10.089 -1.673 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -15.425 -11.528 -3.433 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -13.817 -12.090 -2.914 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -15.279 -12.937 -2.355 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -16.921 -10.384 -1.834 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -16.827 -11.751 -0.698 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -16.402 -10.110 -0.154 1.00 0.00 H new ATOM 186 N VAL A 13 -14.353 -8.769 2.082 1.00 0.00 N ATOM 187 CA VAL A 13 -15.324 -8.025 2.873 1.00 0.00 C ATOM 188 C VAL A 13 -15.056 -6.524 2.798 1.00 0.00 C ATOM 189 O VAL A 13 -14.703 -5.892 3.794 1.00 0.00 O ATOM 190 CB VAL A 13 -15.303 -8.480 4.346 1.00 0.00 C ATOM 191 CG1 VAL A 13 -13.903 -8.344 4.926 1.00 0.00 C ATOM 192 CG2 VAL A 13 -16.316 -7.697 5.171 1.00 0.00 C ATOM 0 H VAL A 13 -13.444 -8.315 1.995 1.00 0.00 H new ATOM 0 HA VAL A 13 -16.310 -8.229 2.455 1.00 0.00 H new ATOM 0 HB VAL A 13 -15.586 -9.532 4.384 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -13.907 -8.670 5.966 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -13.211 -8.963 4.355 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -13.587 -7.302 4.873 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -16.282 -8.036 6.206 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -16.076 -6.635 5.129 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -17.316 -7.859 4.769 1.00 0.00 H new ATOM 202 N LEU A 14 -15.227 -5.957 1.607 1.00 0.00 N ATOM 203 CA LEU A 14 -15.006 -4.532 1.399 1.00 0.00 C ATOM 204 C LEU A 14 -13.559 -4.155 1.707 1.00 0.00 C ATOM 205 O LEU A 14 -13.258 -3.618 2.773 1.00 0.00 O ATOM 206 CB LEU A 14 -15.964 -3.715 2.271 1.00 0.00 C ATOM 207 CG LEU A 14 -16.966 -2.853 1.498 1.00 0.00 C ATOM 208 CD1 LEU A 14 -18.332 -2.891 2.166 1.00 0.00 C ATOM 209 CD2 LEU A 14 -16.464 -1.421 1.390 1.00 0.00 C ATOM 0 H LEU A 14 -15.518 -6.464 0.771 1.00 0.00 H new ATOM 0 HA LEU A 14 -15.202 -4.305 0.351 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -16.517 -4.398 2.916 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -15.376 -3.067 2.922 1.00 0.00 H new ATOM 0 HG LEU A 14 -17.065 -3.260 0.492 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -19.030 -2.272 1.602 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -18.696 -3.918 2.192 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -18.250 -2.510 3.184 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -17.188 -0.822 0.838 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -16.335 -1.004 2.389 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -15.508 -1.409 0.866 1.00 0.00 H new ATOM 221 N ASP A 15 -12.666 -4.442 0.765 1.00 0.00 N ATOM 222 CA ASP A 15 -11.252 -4.136 0.934 1.00 0.00 C ATOM 223 C ASP A 15 -11.012 -2.630 0.902 1.00 0.00 C ATOM 224 O ASP A 15 -10.084 -2.126 1.535 1.00 0.00 O ATOM 225 CB ASP A 15 -10.427 -4.819 -0.160 1.00 0.00 C ATOM 226 CG ASP A 15 -10.802 -4.344 -1.549 1.00 0.00 C ATOM 227 OD1 ASP A 15 -11.887 -4.728 -2.036 1.00 0.00 O ATOM 228 OD2 ASP A 15 -10.011 -3.587 -2.151 1.00 0.00 O ATOM 0 H ASP A 15 -12.898 -4.886 -0.123 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.938 -4.514 1.907 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.368 -4.626 0.013 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.569 -5.898 -0.098 1.00 0.00 H new ATOM 233 N ASN A 16 -11.854 -1.916 0.160 1.00 0.00 N ATOM 234 CA ASN A 16 -11.732 -0.467 0.044 1.00 0.00 C ATOM 235 C ASN A 16 -10.386 -0.083 -0.562 1.00 0.00 C ATOM 236 O ASN A 16 -9.762 0.894 -0.147 1.00 0.00 O ATOM 237 CB ASN A 16 -11.895 0.191 1.416 1.00 0.00 C ATOM 238 CG ASN A 16 -13.344 0.256 1.858 1.00 0.00 C ATOM 239 OD1 ASN A 16 -13.796 -0.556 2.665 1.00 0.00 O ATOM 240 ND2 ASN A 16 -14.080 1.224 1.328 1.00 0.00 N ATOM 0 H ASN A 16 -12.628 -2.318 -0.370 1.00 0.00 H new ATOM 0 HA ASN A 16 -12.522 -0.111 -0.617 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.318 -0.366 2.154 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.482 1.199 1.384 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -15.062 1.317 1.586 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -13.663 1.875 0.663 1.00 0.00 H new ATOM 247 N LYS A 17 -9.943 -0.861 -1.544 1.00 0.00 N ATOM 248 CA LYS A 17 -8.670 -0.608 -2.210 1.00 0.00 C ATOM 249 C LYS A 17 -7.528 -0.560 -1.201 1.00 0.00 C ATOM 250 O LYS A 17 -6.603 0.241 -1.328 1.00 0.00 O ATOM 251 CB LYS A 17 -8.732 0.705 -2.993 1.00 0.00 C ATOM 252 CG LYS A 17 -9.293 0.550 -4.398 1.00 0.00 C ATOM 253 CD LYS A 17 -8.561 1.436 -5.393 1.00 0.00 C ATOM 254 CE LYS A 17 -9.375 2.673 -5.742 1.00 0.00 C ATOM 255 NZ LYS A 17 -10.761 2.326 -6.161 1.00 0.00 N ATOM 0 H LYS A 17 -10.448 -1.674 -1.897 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.482 -1.427 -2.904 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.346 1.418 -2.442 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.730 1.129 -3.056 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.213 -0.491 -4.710 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.353 0.802 -4.397 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.600 1.737 -4.975 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.351 0.870 -6.300 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.412 3.338 -4.879 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.879 3.219 -6.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.125 3.062 -6.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.755 1.411 -6.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.372 2.262 -5.322 1.00 0.00 H new ATOM 269 N ALA A 18 -7.604 -1.427 -0.198 1.00 0.00 N ATOM 270 CA ALA A 18 -6.584 -1.490 0.837 1.00 0.00 C ATOM 271 C ALA A 18 -5.318 -2.168 0.323 1.00 0.00 C ATOM 272 O ALA A 18 -4.242 -1.571 0.317 1.00 0.00 O ATOM 273 CB ALA A 18 -7.117 -2.224 2.059 1.00 0.00 C ATOM 0 H ALA A 18 -8.364 -2.097 -0.081 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.328 -0.469 1.121 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.343 -2.264 2.826 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.988 -1.697 2.449 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.402 -3.238 1.779 1.00 0.00 H new ATOM 279 N ALA A 19 -5.456 -3.417 -0.108 1.00 0.00 N ATOM 280 CA ALA A 19 -4.323 -4.176 -0.622 1.00 0.00 C ATOM 281 C ALA A 19 -3.738 -3.519 -1.866 1.00 0.00 C ATOM 282 O ALA A 19 -2.521 -3.492 -2.048 1.00 0.00 O ATOM 283 CB ALA A 19 -4.737 -5.609 -0.922 1.00 0.00 C ATOM 0 H ALA A 19 -6.341 -3.925 -0.111 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.550 -4.188 0.146 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.880 -6.163 -1.305 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.096 -6.083 -0.008 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.532 -5.610 -1.668 1.00 0.00 H new ATOM 289 N LEU A 20 -4.608 -2.982 -2.719 1.00 0.00 N ATOM 290 CA LEU A 20 -4.160 -2.320 -3.940 1.00 0.00 C ATOM 291 C LEU A 20 -3.062 -1.313 -3.622 1.00 0.00 C ATOM 292 O LEU A 20 -2.147 -1.103 -4.417 1.00 0.00 O ATOM 293 CB LEU A 20 -5.334 -1.627 -4.636 1.00 0.00 C ATOM 294 CG LEU A 20 -5.395 -1.835 -6.152 1.00 0.00 C ATOM 295 CD1 LEU A 20 -6.820 -2.123 -6.600 1.00 0.00 C ATOM 296 CD2 LEU A 20 -4.840 -0.620 -6.879 1.00 0.00 C ATOM 0 H LEU A 20 -5.620 -2.992 -2.588 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.756 -3.075 -4.615 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.264 -1.988 -4.196 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.279 -0.558 -4.432 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.779 -2.698 -6.404 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.840 -2.267 -7.680 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.181 -3.025 -6.107 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.462 -1.283 -6.335 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.891 -0.785 -7.955 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.428 0.260 -6.619 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.802 -0.463 -6.585 1.00 0.00 H new ATOM 308 N ARG A 21 -3.154 -0.707 -2.442 1.00 0.00 N ATOM 309 CA ARG A 21 -2.163 0.258 -2.005 1.00 0.00 C ATOM 310 C ARG A 21 -0.947 -0.458 -1.441 1.00 0.00 C ATOM 311 O ARG A 21 0.182 0.013 -1.569 1.00 0.00 O ATOM 312 CB ARG A 21 -2.754 1.206 -0.960 1.00 0.00 C ATOM 313 CG ARG A 21 -3.353 2.471 -1.557 1.00 0.00 C ATOM 314 CD ARG A 21 -3.090 3.684 -0.677 1.00 0.00 C ATOM 315 NE ARG A 21 -3.713 3.552 0.639 1.00 0.00 N ATOM 316 CZ ARG A 21 -3.064 3.174 1.741 1.00 0.00 C ATOM 317 NH1 ARG A 21 -1.768 2.887 1.698 1.00 0.00 N ATOM 318 NH2 ARG A 21 -3.717 3.085 2.892 1.00 0.00 N ATOM 0 H ARG A 21 -3.907 -0.871 -1.774 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.855 0.849 -2.867 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.525 0.679 -0.398 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.975 1.483 -0.250 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.932 2.641 -2.548 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.427 2.340 -1.686 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.015 3.819 -0.557 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.470 4.579 -1.170 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.708 3.763 0.719 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.260 2.955 0.816 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.281 2.599 2.547 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.712 3.305 2.932 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.224 2.796 3.737 1.00 0.00 H new ATOM 332 N ASP A 22 -1.188 -1.612 -0.833 1.00 0.00 N ATOM 333 CA ASP A 22 -0.113 -2.408 -0.267 1.00 0.00 C ATOM 334 C ASP A 22 0.739 -2.996 -1.380 1.00 0.00 C ATOM 335 O ASP A 22 1.934 -3.230 -1.207 1.00 0.00 O ATOM 336 CB ASP A 22 -0.671 -3.521 0.622 1.00 0.00 C ATOM 337 CG ASP A 22 0.385 -4.119 1.531 1.00 0.00 C ATOM 338 OD1 ASP A 22 1.145 -3.343 2.147 1.00 0.00 O ATOM 339 OD2 ASP A 22 0.449 -5.363 1.627 1.00 0.00 O ATOM 0 H ASP A 22 -2.118 -2.015 -0.720 1.00 0.00 H new ATOM 0 HA ASP A 22 0.509 -1.761 0.351 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.486 -3.124 1.228 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.093 -4.306 -0.005 1.00 0.00 H new ATOM 344 N TYR A 23 0.117 -3.208 -2.533 1.00 0.00 N ATOM 345 CA TYR A 23 0.821 -3.740 -3.688 1.00 0.00 C ATOM 346 C TYR A 23 1.936 -2.788 -4.080 1.00 0.00 C ATOM 347 O TYR A 23 3.014 -3.205 -4.506 1.00 0.00 O ATOM 348 CB TYR A 23 -0.145 -3.937 -4.860 1.00 0.00 C ATOM 349 CG TYR A 23 0.110 -5.195 -5.660 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.405 -5.621 -5.932 1.00 0.00 C ATOM 351 CD2 TYR A 23 -0.947 -5.953 -6.147 1.00 0.00 C ATOM 352 CE1 TYR A 23 1.636 -6.769 -6.665 1.00 0.00 C ATOM 353 CE2 TYR A 23 -0.722 -7.102 -6.881 1.00 0.00 C ATOM 354 CZ TYR A 23 0.570 -7.505 -7.137 1.00 0.00 C ATOM 355 OH TYR A 23 0.799 -8.649 -7.869 1.00 0.00 O ATOM 0 H TYR A 23 -0.873 -3.019 -2.691 1.00 0.00 H new ATOM 0 HA TYR A 23 1.248 -4.710 -3.431 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.165 -3.962 -4.477 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.075 -3.076 -5.524 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.243 -5.046 -5.565 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.961 -5.639 -5.949 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.648 -7.089 -6.867 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.555 -7.681 -7.252 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.058 -9.050 -8.125 1.00 0.00 H new ATOM 365 N LEU A 24 1.666 -1.502 -3.907 1.00 0.00 N ATOM 366 CA LEU A 24 2.637 -0.469 -4.210 1.00 0.00 C ATOM 367 C LEU A 24 3.652 -0.351 -3.080 1.00 0.00 C ATOM 368 O LEU A 24 4.793 0.055 -3.293 1.00 0.00 O ATOM 369 CB LEU A 24 1.938 0.873 -4.439 1.00 0.00 C ATOM 370 CG LEU A 24 1.759 1.266 -5.907 1.00 0.00 C ATOM 371 CD1 LEU A 24 0.460 2.033 -6.101 1.00 0.00 C ATOM 372 CD2 LEU A 24 2.944 2.092 -6.385 1.00 0.00 C ATOM 0 H LEU A 24 0.775 -1.151 -3.556 1.00 0.00 H new ATOM 0 HA LEU A 24 3.162 -0.745 -5.124 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.957 0.840 -3.965 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.509 1.654 -3.936 1.00 0.00 H new ATOM 0 HG LEU A 24 1.711 0.355 -6.504 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.351 2.304 -7.151 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.380 1.408 -5.798 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.477 2.938 -5.493 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.800 2.363 -7.431 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.023 2.997 -5.783 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.859 1.508 -6.284 1.00 0.00 H new ATOM 384 N ARG A 25 3.223 -0.719 -1.875 1.00 0.00 N ATOM 385 CA ARG A 25 4.088 -0.662 -0.708 1.00 0.00 C ATOM 386 C ARG A 25 4.981 -1.895 -0.637 1.00 0.00 C ATOM 387 O ARG A 25 6.087 -1.844 -0.100 1.00 0.00 O ATOM 388 CB ARG A 25 3.254 -0.543 0.569 1.00 0.00 C ATOM 389 CG ARG A 25 2.697 0.853 0.801 1.00 0.00 C ATOM 390 CD ARG A 25 2.117 0.996 2.198 1.00 0.00 C ATOM 391 NE ARG A 25 1.667 2.360 2.467 1.00 0.00 N ATOM 392 CZ ARG A 25 2.483 3.359 2.793 1.00 0.00 C ATOM 393 NH1 ARG A 25 3.791 3.153 2.891 1.00 0.00 N ATOM 394 NH2 ARG A 25 1.991 4.569 3.021 1.00 0.00 N ATOM 0 H ARG A 25 2.280 -1.059 -1.685 1.00 0.00 H new ATOM 0 HA ARG A 25 4.722 0.220 -0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.428 -1.252 0.521 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.869 -0.827 1.423 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.487 1.590 0.657 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.925 1.065 0.062 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.279 0.308 2.315 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.869 0.711 2.934 1.00 0.00 H new ATOM 0 HE ARG A 25 0.669 2.558 2.401 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.176 2.225 2.716 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.411 3.923 3.141 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.987 4.734 2.946 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.616 5.335 3.271 1.00 0.00 H new ATOM 408 N GLN A 26 4.493 -3.001 -1.186 1.00 0.00 N ATOM 409 CA GLN A 26 5.241 -4.247 -1.189 1.00 0.00 C ATOM 410 C GLN A 26 6.149 -4.334 -2.408 1.00 0.00 C ATOM 411 O GLN A 26 7.176 -5.011 -2.382 1.00 0.00 O ATOM 412 CB GLN A 26 4.289 -5.444 -1.153 1.00 0.00 C ATOM 413 CG GLN A 26 4.989 -6.769 -0.895 1.00 0.00 C ATOM 414 CD GLN A 26 4.763 -7.283 0.514 1.00 0.00 C ATOM 415 OE1 GLN A 26 3.767 -6.949 1.156 1.00 0.00 O ATOM 416 NE2 GLN A 26 5.690 -8.099 1.002 1.00 0.00 N ATOM 0 H GLN A 26 3.579 -3.058 -1.636 1.00 0.00 H new ATOM 0 HA GLN A 26 5.864 -4.268 -0.295 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.541 -5.280 -0.377 1.00 0.00 H new ATOM 0 HB3 GLN A 26 3.756 -5.503 -2.102 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.631 -7.510 -1.610 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.059 -6.650 -1.067 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.500 -8.349 0.434 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.593 -8.476 1.945 1.00 0.00 H new ATOM 425 N ILE A 27 5.769 -3.636 -3.471 1.00 0.00 N ATOM 426 CA ILE A 27 6.557 -3.627 -4.696 1.00 0.00 C ATOM 427 C ILE A 27 7.996 -3.232 -4.390 1.00 0.00 C ATOM 428 O ILE A 27 8.945 -3.818 -4.911 1.00 0.00 O ATOM 429 CB ILE A 27 5.950 -2.664 -5.746 1.00 0.00 C ATOM 430 CG1 ILE A 27 6.048 -3.275 -7.145 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.622 -1.295 -5.711 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.772 -3.149 -7.949 1.00 0.00 C ATOM 0 H ILE A 27 4.921 -3.070 -3.509 1.00 0.00 H new ATOM 0 HA ILE A 27 6.544 -4.633 -5.115 1.00 0.00 H new ATOM 0 HB ILE A 27 4.899 -2.519 -5.496 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.860 -2.791 -7.688 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.309 -4.329 -7.055 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.169 -0.648 -6.462 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.493 -0.851 -4.724 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.686 -1.406 -5.922 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.913 -3.603 -8.930 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.961 -3.657 -7.427 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.521 -2.095 -8.070 1.00 0.00 H new ATOM 444 N ASN A 28 8.140 -2.233 -3.528 1.00 0.00 N ATOM 445 CA ASN A 28 9.449 -1.748 -3.129 1.00 0.00 C ATOM 446 C ASN A 28 10.068 -2.665 -2.081 1.00 0.00 C ATOM 447 O ASN A 28 11.289 -2.755 -1.970 1.00 0.00 O ATOM 448 CB ASN A 28 9.350 -0.319 -2.590 1.00 0.00 C ATOM 449 CG ASN A 28 10.358 0.613 -3.233 1.00 0.00 C ATOM 450 OD1 ASN A 28 10.575 0.570 -4.443 1.00 0.00 O ATOM 451 ND2 ASN A 28 10.980 1.460 -2.422 1.00 0.00 N ATOM 0 H ASN A 28 7.359 -1.743 -3.091 1.00 0.00 H new ATOM 0 HA ASN A 28 10.093 -1.746 -4.008 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.344 0.063 -2.764 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.505 -0.329 -1.511 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.670 2.111 -2.796 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.768 1.460 -1.424 1.00 0.00 H new ATOM 458 N GLU A 29 9.222 -3.362 -1.322 1.00 0.00 N ATOM 459 CA GLU A 29 9.709 -4.278 -0.306 1.00 0.00 C ATOM 460 C GLU A 29 9.882 -5.675 -0.882 1.00 0.00 C ATOM 461 O GLU A 29 9.840 -6.674 -0.164 1.00 0.00 O ATOM 462 CB GLU A 29 8.769 -4.307 0.901 1.00 0.00 C ATOM 463 CG GLU A 29 9.490 -4.474 2.230 1.00 0.00 C ATOM 464 CD GLU A 29 8.722 -5.346 3.203 1.00 0.00 C ATOM 465 OE1 GLU A 29 8.654 -6.573 2.973 1.00 0.00 O ATOM 466 OE2 GLU A 29 8.190 -4.804 4.195 1.00 0.00 O ATOM 0 H GLU A 29 8.206 -3.307 -1.395 1.00 0.00 H new ATOM 0 HA GLU A 29 10.682 -3.921 0.031 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.192 -3.383 0.924 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.058 -5.124 0.778 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.473 -4.911 2.054 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.653 -3.493 2.677 1.00 0.00 H new ATOM 473 N TYR A 30 10.103 -5.719 -2.184 1.00 0.00 N ATOM 474 CA TYR A 30 10.317 -6.959 -2.900 1.00 0.00 C ATOM 475 C TYR A 30 11.654 -6.900 -3.621 1.00 0.00 C ATOM 476 O TYR A 30 12.359 -7.902 -3.741 1.00 0.00 O ATOM 477 CB TYR A 30 9.184 -7.217 -3.893 1.00 0.00 C ATOM 478 CG TYR A 30 8.695 -8.649 -3.894 1.00 0.00 C ATOM 479 CD1 TYR A 30 9.557 -9.697 -4.197 1.00 0.00 C ATOM 480 CD2 TYR A 30 7.374 -8.953 -3.592 1.00 0.00 C ATOM 481 CE1 TYR A 30 9.113 -11.007 -4.198 1.00 0.00 C ATOM 482 CE2 TYR A 30 6.924 -10.260 -3.590 1.00 0.00 C ATOM 483 CZ TYR A 30 7.797 -11.283 -3.894 1.00 0.00 C ATOM 484 OH TYR A 30 7.353 -12.585 -3.895 1.00 0.00 O ATOM 0 H TYR A 30 10.139 -4.889 -2.776 1.00 0.00 H new ATOM 0 HA TYR A 30 10.328 -7.783 -2.186 1.00 0.00 H new ATOM 0 HB2 TYR A 30 8.349 -6.557 -3.659 1.00 0.00 H new ATOM 0 HB3 TYR A 30 9.524 -6.957 -4.895 1.00 0.00 H new ATOM 0 HD1 TYR A 30 10.589 -9.485 -4.435 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.687 -8.155 -3.355 1.00 0.00 H new ATOM 0 HE1 TYR A 30 9.795 -11.810 -4.436 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.894 -10.479 -3.351 1.00 0.00 H new ATOM 0 HH TYR A 30 6.402 -12.607 -3.659 1.00 0.00 H new ATOM 494 N PHE A 31 12.001 -5.703 -4.083 1.00 0.00 N ATOM 495 CA PHE A 31 13.257 -5.484 -4.775 1.00 0.00 C ATOM 496 C PHE A 31 14.393 -5.290 -3.778 1.00 0.00 C ATOM 497 O PHE A 31 15.563 -5.478 -4.112 1.00 0.00 O ATOM 498 CB PHE A 31 13.154 -4.264 -5.693 1.00 0.00 C ATOM 499 CG PHE A 31 12.709 -4.597 -7.088 1.00 0.00 C ATOM 500 CD1 PHE A 31 11.388 -4.925 -7.350 1.00 0.00 C ATOM 501 CD2 PHE A 31 13.612 -4.579 -8.140 1.00 0.00 C ATOM 502 CE1 PHE A 31 10.976 -5.229 -8.633 1.00 0.00 C ATOM 503 CE2 PHE A 31 13.205 -4.884 -9.425 1.00 0.00 C ATOM 504 CZ PHE A 31 11.886 -5.209 -9.673 1.00 0.00 C ATOM 0 H PHE A 31 11.423 -4.868 -3.988 1.00 0.00 H new ATOM 0 HA PHE A 31 13.471 -6.365 -5.380 1.00 0.00 H new ATOM 0 HB2 PHE A 31 12.454 -3.551 -5.258 1.00 0.00 H new ATOM 0 HB3 PHE A 31 14.125 -3.771 -5.738 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.672 -4.943 -6.541 1.00 0.00 H new ATOM 0 HD2 PHE A 31 14.645 -4.324 -7.953 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.943 -5.482 -8.823 1.00 0.00 H new ATOM 0 HE2 PHE A 31 13.919 -4.868 -10.235 1.00 0.00 H new ATOM 0 HZ PHE A 31 11.566 -5.447 -10.677 1.00 0.00 H new ATOM 514 N ALA A 32 14.045 -4.912 -2.549 1.00 0.00 N ATOM 515 CA ALA A 32 15.042 -4.696 -1.508 1.00 0.00 C ATOM 516 C ALA A 32 15.846 -5.965 -1.247 1.00 0.00 C ATOM 517 O ALA A 32 17.070 -5.924 -1.124 1.00 0.00 O ATOM 518 CB ALA A 32 14.373 -4.220 -0.228 1.00 0.00 C ATOM 0 H ALA A 32 13.083 -4.750 -2.253 1.00 0.00 H new ATOM 0 HA ALA A 32 15.731 -3.925 -1.853 1.00 0.00 H new ATOM 0 HB1 ALA A 32 15.129 -4.063 0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 32 13.848 -3.284 -0.418 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.661 -4.972 0.112 1.00 0.00 H new ATOM 524 N ILE A 33 15.147 -7.091 -1.158 1.00 0.00 N ATOM 525 CA ILE A 33 15.789 -8.373 -0.908 1.00 0.00 C ATOM 526 C ILE A 33 16.440 -8.926 -2.172 1.00 0.00 C ATOM 527 O ILE A 33 17.662 -9.063 -2.243 1.00 0.00 O ATOM 528 CB ILE A 33 14.783 -9.407 -0.369 1.00 0.00 C ATOM 529 CG1 ILE A 33 13.971 -8.812 0.784 1.00 0.00 C ATOM 530 CG2 ILE A 33 15.508 -10.667 0.082 1.00 0.00 C ATOM 531 CD1 ILE A 33 12.719 -9.596 1.110 1.00 0.00 C ATOM 0 H ILE A 33 14.133 -7.140 -1.256 1.00 0.00 H new ATOM 0 HA ILE A 33 16.559 -8.196 -0.157 1.00 0.00 H new ATOM 0 HB ILE A 33 14.096 -9.674 -1.172 1.00 0.00 H new ATOM 0 HG12 ILE A 33 14.600 -8.762 1.673 1.00 0.00 H new ATOM 0 HG13 ILE A 33 13.694 -7.789 0.532 1.00 0.00 H new ATOM 0 HG21 ILE A 33 14.783 -11.388 0.460 1.00 0.00 H new ATOM 0 HG22 ILE A 33 16.044 -11.100 -0.762 1.00 0.00 H new ATOM 0 HG23 ILE A 33 16.216 -10.416 0.872 1.00 0.00 H new ATOM 0 HD11 ILE A 33 12.194 -9.116 1.936 1.00 0.00 H new ATOM 0 HD12 ILE A 33 12.069 -9.624 0.235 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.990 -10.613 1.394 1.00 0.00 H new ATOM 543 N ILE A 34 15.618 -9.247 -3.164 1.00 0.00 N ATOM 544 CA ILE A 34 16.111 -9.791 -4.425 1.00 0.00 C ATOM 545 C ILE A 34 17.109 -8.847 -5.085 1.00 0.00 C ATOM 546 O ILE A 34 18.000 -9.279 -5.816 1.00 0.00 O ATOM 547 CB ILE A 34 14.948 -10.087 -5.400 1.00 0.00 C ATOM 548 CG1 ILE A 34 15.446 -10.894 -6.609 1.00 0.00 C ATOM 549 CG2 ILE A 34 14.263 -8.795 -5.837 1.00 0.00 C ATOM 550 CD1 ILE A 34 16.200 -10.076 -7.639 1.00 0.00 C ATOM 0 H ILE A 34 14.605 -9.140 -3.120 1.00 0.00 H new ATOM 0 HA ILE A 34 16.619 -10.727 -4.192 1.00 0.00 H new ATOM 0 HB ILE A 34 14.207 -10.692 -4.878 1.00 0.00 H new ATOM 0 HG12 ILE A 34 16.094 -11.695 -6.254 1.00 0.00 H new ATOM 0 HG13 ILE A 34 14.591 -11.366 -7.093 1.00 0.00 H new ATOM 0 HG21 ILE A 34 13.448 -9.029 -6.522 1.00 0.00 H new ATOM 0 HG22 ILE A 34 13.865 -8.280 -4.962 1.00 0.00 H new ATOM 0 HG23 ILE A 34 14.986 -8.152 -6.339 1.00 0.00 H new ATOM 0 HD11 ILE A 34 16.515 -10.723 -8.458 1.00 0.00 H new ATOM 0 HD12 ILE A 34 15.551 -9.291 -8.026 1.00 0.00 H new ATOM 0 HD13 ILE A 34 17.077 -9.625 -7.175 1.00 0.00 H new ATOM 562 N GLY A 35 16.957 -7.559 -4.817 1.00 0.00 N ATOM 563 CA GLY A 35 17.852 -6.570 -5.391 1.00 0.00 C ATOM 564 C GLY A 35 19.300 -6.812 -5.017 1.00 0.00 C ATOM 565 O GLY A 35 20.185 -6.764 -5.874 1.00 0.00 O ATOM 0 H GLY A 35 16.230 -7.178 -4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 35 17.754 -6.582 -6.476 1.00 0.00 H new ATOM 0 HA3 GLY A 35 17.554 -5.577 -5.055 1.00 0.00 H new ATOM 569 N ARG A 36 19.544 -7.072 -3.737 1.00 0.00 N ATOM 570 CA ARG A 36 20.897 -7.321 -3.255 1.00 0.00 C ATOM 571 C ARG A 36 21.794 -6.111 -3.506 1.00 0.00 C ATOM 572 O ARG A 36 22.741 -6.180 -4.291 1.00 0.00 O ATOM 573 CB ARG A 36 21.483 -8.560 -3.935 1.00 0.00 C ATOM 574 CG ARG A 36 22.799 -9.023 -3.330 1.00 0.00 C ATOM 575 CD ARG A 36 23.944 -8.907 -4.325 1.00 0.00 C ATOM 576 NE ARG A 36 24.079 -10.109 -5.145 1.00 0.00 N ATOM 577 CZ ARG A 36 24.652 -11.233 -4.723 1.00 0.00 C ATOM 578 NH1 ARG A 36 25.145 -11.314 -3.493 1.00 0.00 N ATOM 579 NH2 ARG A 36 24.732 -12.280 -5.533 1.00 0.00 N ATOM 0 H ARG A 36 18.824 -7.116 -3.016 1.00 0.00 H new ATOM 0 HA ARG A 36 20.849 -7.497 -2.180 1.00 0.00 H new ATOM 0 HB2 ARG A 36 20.760 -9.373 -3.875 1.00 0.00 H new ATOM 0 HB3 ARG A 36 21.635 -8.346 -4.993 1.00 0.00 H new ATOM 0 HG2 ARG A 36 23.023 -8.427 -2.445 1.00 0.00 H new ATOM 0 HG3 ARG A 36 22.705 -10.058 -3.002 1.00 0.00 H new ATOM 0 HD2 ARG A 36 23.778 -8.044 -4.970 1.00 0.00 H new ATOM 0 HD3 ARG A 36 24.875 -8.728 -3.787 1.00 0.00 H new ATOM 0 HE ARG A 36 23.712 -10.085 -6.097 1.00 0.00 H new ATOM 0 HH11 ARG A 36 25.086 -10.512 -2.866 1.00 0.00 H new ATOM 0 HH12 ARG A 36 25.583 -12.178 -3.175 1.00 0.00 H new ATOM 0 HH21 ARG A 36 24.354 -12.223 -6.479 1.00 0.00 H new ATOM 0 HH22 ARG A 36 25.171 -13.142 -5.210 1.00 0.00 H new ATOM 593 N PRO A 37 21.506 -4.979 -2.842 1.00 0.00 N ATOM 594 CA PRO A 37 22.289 -3.750 -2.998 1.00 0.00 C ATOM 595 C PRO A 37 23.784 -3.990 -2.821 1.00 0.00 C ATOM 596 O PRO A 37 24.251 -4.286 -1.722 1.00 0.00 O ATOM 597 CB PRO A 37 21.758 -2.845 -1.884 1.00 0.00 C ATOM 598 CG PRO A 37 20.369 -3.324 -1.640 1.00 0.00 C ATOM 599 CD PRO A 37 20.394 -4.808 -1.888 1.00 0.00 C ATOM 0 HA PRO A 37 22.185 -3.325 -3.996 1.00 0.00 H new ATOM 0 HB2 PRO A 37 22.368 -2.924 -0.984 1.00 0.00 H new ATOM 0 HB3 PRO A 37 21.769 -1.798 -2.185 1.00 0.00 H new ATOM 0 HG2 PRO A 37 20.054 -3.104 -0.620 1.00 0.00 H new ATOM 0 HG3 PRO A 37 19.663 -2.829 -2.306 1.00 0.00 H new ATOM 0 HD2 PRO A 37 20.566 -5.366 -0.967 1.00 0.00 H new ATOM 0 HD3 PRO A 37 19.450 -5.161 -2.304 1.00 0.00 H new ATOM 607 N ARG A 38 24.531 -3.858 -3.914 1.00 0.00 N ATOM 608 CA ARG A 38 25.975 -4.061 -3.881 1.00 0.00 C ATOM 609 C ARG A 38 26.642 -3.066 -2.938 1.00 0.00 C ATOM 610 O ARG A 38 26.871 -1.911 -3.297 1.00 0.00 O ATOM 611 CB ARG A 38 26.561 -3.924 -5.287 1.00 0.00 C ATOM 612 CG ARG A 38 27.590 -4.991 -5.624 1.00 0.00 C ATOM 613 CD ARG A 38 28.763 -4.412 -6.398 1.00 0.00 C ATOM 614 NE ARG A 38 29.378 -5.400 -7.281 1.00 0.00 N ATOM 615 CZ ARG A 38 30.413 -5.140 -8.077 1.00 0.00 C ATOM 616 NH1 ARG A 38 30.948 -3.926 -8.105 1.00 0.00 N ATOM 617 NH2 ARG A 38 30.912 -6.097 -8.848 1.00 0.00 N ATOM 0 H ARG A 38 24.160 -3.612 -4.832 1.00 0.00 H new ATOM 0 HA ARG A 38 26.168 -5.068 -3.512 1.00 0.00 H new ATOM 0 HB2 ARG A 38 25.751 -3.969 -6.015 1.00 0.00 H new ATOM 0 HB3 ARG A 38 27.023 -2.942 -5.385 1.00 0.00 H new ATOM 0 HG2 ARG A 38 27.952 -5.452 -4.705 1.00 0.00 H new ATOM 0 HG3 ARG A 38 27.119 -5.779 -6.212 1.00 0.00 H new ATOM 0 HD2 ARG A 38 28.423 -3.561 -6.988 1.00 0.00 H new ATOM 0 HD3 ARG A 38 29.510 -4.037 -5.698 1.00 0.00 H new ATOM 0 HE ARG A 38 28.992 -6.344 -7.288 1.00 0.00 H new ATOM 0 HH11 ARG A 38 30.566 -3.187 -7.515 1.00 0.00 H new ATOM 0 HH12 ARG A 38 31.741 -3.732 -8.717 1.00 0.00 H new ATOM 0 HH21 ARG A 38 30.503 -7.031 -8.831 1.00 0.00 H new ATOM 0 HH22 ARG A 38 31.705 -5.899 -9.458 1.00 0.00 H new ATOM 631 N PHE A 39 26.952 -3.520 -1.728 1.00 0.00 N ATOM 632 CA PHE A 39 27.593 -2.670 -0.732 1.00 0.00 C ATOM 633 C PHE A 39 28.865 -3.320 -0.198 1.00 0.00 C ATOM 634 O PHE A 39 29.190 -3.193 0.984 1.00 0.00 O ATOM 635 CB PHE A 39 26.628 -2.385 0.420 1.00 0.00 C ATOM 636 CG PHE A 39 25.707 -1.228 0.160 1.00 0.00 C ATOM 637 CD1 PHE A 39 26.206 0.060 0.046 1.00 0.00 C ATOM 638 CD2 PHE A 39 24.343 -1.429 0.027 1.00 0.00 C ATOM 639 CE1 PHE A 39 25.360 1.126 -0.194 1.00 0.00 C ATOM 640 CE2 PHE A 39 23.492 -0.365 -0.213 1.00 0.00 C ATOM 641 CZ PHE A 39 24.002 0.913 -0.325 1.00 0.00 C ATOM 0 H PHE A 39 26.769 -4.473 -1.414 1.00 0.00 H new ATOM 0 HA PHE A 39 27.863 -1.730 -1.212 1.00 0.00 H new ATOM 0 HB2 PHE A 39 26.032 -3.277 0.613 1.00 0.00 H new ATOM 0 HB3 PHE A 39 27.203 -2.185 1.324 1.00 0.00 H new ATOM 0 HD1 PHE A 39 27.267 0.232 0.146 1.00 0.00 H new ATOM 0 HD2 PHE A 39 23.939 -2.427 0.112 1.00 0.00 H new ATOM 0 HE1 PHE A 39 25.761 2.125 -0.279 1.00 0.00 H new ATOM 0 HE2 PHE A 39 22.430 -0.534 -0.313 1.00 0.00 H new ATOM 0 HZ PHE A 39 23.340 1.745 -0.515 1.00 0.00 H new HETATM 651 N NH2 A 40 29.585 -4.016 -1.068 1.00 0.00 N TER 654 NH2 A 40