USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 266 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 Set 1.1: A 23 CYS SG : rot 77:sc= -3.68! USER MOD Set 1.2: A 24 GLN : amide:sc= -1.21! C(o=-4.9!,f=-9.3!) USER MOD Single : A 1 ASN : amide:sc= 0.481 K(o=0.48,f=-1.2) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN :FLIP amide:sc= -0.912 F(o=-4.6!,f=-0.91) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.0205 X(o=-0.02,f=-0.3) USER MOD Single : A 15 GLN : amide:sc= -1.03 X(o=-1,f=-1.4) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -74:sc= -0.456 USER MOD Single : A 25 HIS : no HD1:sc= -0.0509 X(o=-0.051,f=-0.4) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 84:sc= 0.336 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -26.590 0.759 1.418 1.00 0.00 N ATOM 2 CA ASN A 1 -25.555 -0.310 1.507 1.00 0.00 C ATOM 3 C ASN A 1 -24.990 -0.358 2.929 1.00 0.00 C ATOM 4 O ASN A 1 -24.552 0.638 3.468 1.00 0.00 O ATOM 5 CB ASN A 1 -24.426 -0.008 0.521 1.00 0.00 C ATOM 6 CG ASN A 1 -23.515 -1.231 0.396 1.00 0.00 C ATOM 7 OD1 ASN A 1 -23.834 -2.171 -0.304 1.00 0.00 O ATOM 8 ND2 ASN A 1 -22.385 -1.258 1.048 1.00 0.00 N ATOM 0 H1 ASN A 1 -26.974 0.791 0.452 1.00 0.00 H new ATOM 0 H2 ASN A 1 -27.358 0.555 2.089 1.00 0.00 H new ATOM 0 H3 ASN A 1 -26.161 1.677 1.651 1.00 0.00 H new ATOM 0 HA ASN A 1 -26.005 -1.272 1.263 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -24.840 0.251 -0.453 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -23.851 0.853 0.863 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -21.770 -2.068 0.970 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -22.116 -0.469 1.636 1.00 0.00 H new ATOM 17 N GLU A 2 -24.997 -1.512 3.538 1.00 0.00 N ATOM 18 CA GLU A 2 -24.458 -1.626 4.923 1.00 0.00 C ATOM 19 C GLU A 2 -22.947 -1.389 4.880 1.00 0.00 C ATOM 20 O GLU A 2 -22.449 -0.367 5.310 1.00 0.00 O ATOM 21 CB GLU A 2 -24.762 -3.034 5.504 1.00 0.00 C ATOM 22 CG GLU A 2 -25.887 -3.710 4.707 1.00 0.00 C ATOM 23 CD GLU A 2 -25.322 -4.324 3.421 1.00 0.00 C ATOM 24 OE1 GLU A 2 -24.705 -5.372 3.511 1.00 0.00 O ATOM 25 OE2 GLU A 2 -25.520 -3.734 2.372 1.00 0.00 O ATOM 0 H GLU A 2 -25.352 -2.380 3.137 1.00 0.00 H new ATOM 0 HA GLU A 2 -24.931 -0.883 5.565 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -23.863 -3.650 5.471 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -25.051 -2.948 6.551 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -26.359 -4.484 5.313 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -26.660 -2.981 4.463 1.00 0.00 H new ATOM 32 N LEU A 3 -22.222 -2.334 4.360 1.00 0.00 N ATOM 33 CA LEU A 3 -20.742 -2.186 4.276 1.00 0.00 C ATOM 34 C LEU A 3 -20.387 -0.846 3.650 1.00 0.00 C ATOM 35 O LEU A 3 -21.171 -0.254 2.934 1.00 0.00 O ATOM 36 CB LEU A 3 -20.154 -3.269 3.373 1.00 0.00 C ATOM 37 CG LEU A 3 -20.586 -4.673 3.822 1.00 0.00 C ATOM 38 CD1 LEU A 3 -19.672 -5.699 3.161 1.00 0.00 C ATOM 39 CD2 LEU A 3 -20.474 -4.820 5.346 1.00 0.00 C ATOM 0 H LEU A 3 -22.591 -3.209 3.987 1.00 0.00 H new ATOM 0 HA LEU A 3 -20.341 -2.264 5.287 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -20.474 -3.100 2.345 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -19.066 -3.201 3.383 1.00 0.00 H new ATOM 0 HG LEU A 3 -21.625 -4.831 3.531 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.967 -6.702 3.471 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -19.754 -5.615 2.077 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.641 -5.515 3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -20.786 -5.823 5.639 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.441 -4.657 5.652 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -21.116 -4.085 5.831 1.00 0.00 H new ATOM 51 N ASP A 4 -19.189 -0.389 3.866 1.00 0.00 N ATOM 52 CA ASP A 4 -18.769 0.871 3.234 1.00 0.00 C ATOM 53 C ASP A 4 -18.574 0.578 1.757 1.00 0.00 C ATOM 54 O ASP A 4 -18.734 -0.545 1.323 1.00 0.00 O ATOM 55 CB ASP A 4 -17.467 1.353 3.850 1.00 0.00 C ATOM 56 CG ASP A 4 -17.738 1.963 5.225 1.00 0.00 C ATOM 57 OD1 ASP A 4 -18.056 1.212 6.133 1.00 0.00 O ATOM 58 OD2 ASP A 4 -17.619 3.171 5.349 1.00 0.00 O ATOM 0 H ASP A 4 -18.488 -0.839 4.454 1.00 0.00 H new ATOM 0 HA ASP A 4 -19.515 1.652 3.381 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.768 0.522 3.942 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -16.999 2.092 3.200 1.00 0.00 H new ATOM 63 N VAL A 5 -18.264 1.567 0.975 1.00 0.00 N ATOM 64 CA VAL A 5 -18.098 1.343 -0.488 1.00 0.00 C ATOM 65 C VAL A 5 -16.612 1.256 -0.871 1.00 0.00 C ATOM 66 O VAL A 5 -16.194 0.280 -1.462 1.00 0.00 O ATOM 67 CB VAL A 5 -18.844 2.476 -1.214 1.00 0.00 C ATOM 68 CG1 VAL A 5 -18.229 2.751 -2.596 1.00 0.00 C ATOM 69 CG2 VAL A 5 -20.316 2.068 -1.353 1.00 0.00 C ATOM 0 H VAL A 5 -18.117 2.528 1.285 1.00 0.00 H new ATOM 0 HA VAL A 5 -18.525 0.386 -0.789 1.00 0.00 H new ATOM 0 HB VAL A 5 -18.760 3.396 -0.636 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -18.777 3.556 -3.085 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -17.185 3.042 -2.478 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -18.288 1.850 -3.206 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -20.866 2.857 -1.866 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -20.385 1.145 -1.929 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -20.745 1.911 -0.363 1.00 0.00 H new ATOM 79 N PRO A 6 -15.812 2.231 -0.547 1.00 0.00 N ATOM 80 CA PRO A 6 -14.369 2.203 -0.880 1.00 0.00 C ATOM 81 C PRO A 6 -13.587 1.445 0.173 1.00 0.00 C ATOM 82 O PRO A 6 -12.408 1.620 0.342 1.00 0.00 O ATOM 83 CB PRO A 6 -14.023 3.679 -0.872 1.00 0.00 C ATOM 84 CG PRO A 6 -14.812 4.198 0.269 1.00 0.00 C ATOM 85 CD PRO A 6 -16.153 3.476 0.169 1.00 0.00 C ATOM 0 HA PRO A 6 -14.136 1.703 -1.820 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.954 3.843 -0.732 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -14.300 4.164 -1.808 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -14.320 3.990 1.219 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.938 5.279 0.205 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -16.575 3.272 1.153 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -16.889 4.066 -0.377 1.00 0.00 H new ATOM 93 N GLU A 7 -14.253 0.602 0.885 1.00 0.00 N ATOM 94 CA GLU A 7 -13.574 -0.175 1.948 1.00 0.00 C ATOM 95 C GLU A 7 -12.280 -0.778 1.398 1.00 0.00 C ATOM 96 O GLU A 7 -11.296 -0.871 2.100 1.00 0.00 O ATOM 97 CB GLU A 7 -14.530 -1.273 2.465 1.00 0.00 C ATOM 98 CG GLU A 7 -14.393 -1.416 3.981 1.00 0.00 C ATOM 99 CD GLU A 7 -15.135 -2.668 4.452 1.00 0.00 C ATOM 100 OE1 GLU A 7 -16.219 -2.917 3.948 1.00 0.00 O ATOM 101 OE2 GLU A 7 -14.608 -3.357 5.310 1.00 0.00 O ATOM 0 H GLU A 7 -15.250 0.412 0.779 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.314 0.477 2.782 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.559 -1.022 2.207 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.302 -2.222 1.980 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.340 -1.481 4.256 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.798 -0.534 4.477 1.00 0.00 H new ATOM 108 N GLN A 8 -12.253 -1.157 0.146 1.00 0.00 N ATOM 109 CA GLN A 8 -10.987 -1.714 -0.419 1.00 0.00 C ATOM 110 C GLN A 8 -9.866 -0.747 -0.064 1.00 0.00 C ATOM 111 O GLN A 8 -8.819 -1.122 0.399 1.00 0.00 O ATOM 112 CB GLN A 8 -11.095 -1.834 -1.934 1.00 0.00 C ATOM 113 CG GLN A 8 -12.421 -2.489 -2.291 1.00 0.00 C ATOM 114 CD GLN A 8 -12.577 -3.806 -1.525 1.00 0.00 C ATOM 115 OE1 GLN A 8 -12.946 -3.779 -0.274 1.00 0.00 O flip ATOM 116 NE2 GLN A 8 -12.360 -4.869 -2.071 1.00 0.00 N flip ATOM 0 H GLN A 8 -13.040 -1.106 -0.501 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.793 -2.706 -0.010 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -11.027 -0.848 -2.395 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.267 -2.426 -2.324 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.245 -1.818 -2.048 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -12.467 -2.675 -3.364 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.071 -4.890 -3.049 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.466 -5.740 -1.551 1.00 0.00 H new ATOM 125 N VAL A 9 -10.119 0.514 -0.255 1.00 0.00 N ATOM 126 CA VAL A 9 -9.120 1.558 0.097 1.00 0.00 C ATOM 127 C VAL A 9 -8.559 1.266 1.482 1.00 0.00 C ATOM 128 O VAL A 9 -7.427 0.870 1.649 1.00 0.00 O ATOM 129 CB VAL A 9 -9.829 2.909 0.156 1.00 0.00 C ATOM 130 CG1 VAL A 9 -8.851 3.989 0.612 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.401 3.243 -1.219 1.00 0.00 C ATOM 0 H VAL A 9 -10.990 0.872 -0.647 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.321 1.567 -0.644 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.647 2.863 0.874 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.363 4.950 0.652 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.469 3.740 1.602 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.021 4.049 -0.092 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.907 4.207 -1.178 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.592 3.289 -1.948 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.113 2.472 -1.514 1.00 0.00 H new ATOM 141 N ASP A 10 -9.365 1.455 2.481 1.00 0.00 N ATOM 142 CA ASP A 10 -8.910 1.196 3.871 1.00 0.00 C ATOM 143 C ASP A 10 -8.174 -0.139 3.920 1.00 0.00 C ATOM 144 O ASP A 10 -7.186 -0.281 4.602 1.00 0.00 O ATOM 145 CB ASP A 10 -10.133 1.161 4.782 1.00 0.00 C ATOM 146 CG ASP A 10 -9.715 0.733 6.190 1.00 0.00 C ATOM 147 OD1 ASP A 10 -8.783 1.321 6.714 1.00 0.00 O ATOM 148 OD2 ASP A 10 -10.332 -0.176 6.721 1.00 0.00 O ATOM 0 H ASP A 10 -10.328 1.780 2.395 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.231 1.981 4.204 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.602 2.144 4.815 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.874 0.467 4.385 1.00 0.00 H new ATOM 153 N LYS A 11 -8.628 -1.103 3.171 1.00 0.00 N ATOM 154 CA LYS A 11 -7.929 -2.416 3.153 1.00 0.00 C ATOM 155 C LYS A 11 -6.638 -2.262 2.351 1.00 0.00 C ATOM 156 O LYS A 11 -5.596 -2.762 2.720 1.00 0.00 O ATOM 157 CB LYS A 11 -8.806 -3.475 2.487 1.00 0.00 C ATOM 158 CG LYS A 11 -10.094 -3.671 3.282 1.00 0.00 C ATOM 159 CD LYS A 11 -10.935 -4.763 2.616 1.00 0.00 C ATOM 160 CE LYS A 11 -12.356 -4.732 3.176 1.00 0.00 C ATOM 161 NZ LYS A 11 -13.039 -6.018 2.858 1.00 0.00 N ATOM 0 H LYS A 11 -9.451 -1.039 2.572 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.715 -2.729 4.175 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.043 -3.172 1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.263 -4.418 2.422 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.862 -3.950 4.310 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.655 -2.738 3.324 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.956 -4.612 1.537 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.485 -5.740 2.793 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.331 -4.577 4.255 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.910 -3.897 2.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.007 -6.000 3.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.074 -6.147 1.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.513 -6.806 3.287 1.00 0.00 H new ATOM 175 N LEU A 12 -6.703 -1.554 1.259 1.00 0.00 N ATOM 176 CA LEU A 12 -5.497 -1.336 0.434 1.00 0.00 C ATOM 177 C LEU A 12 -4.435 -0.729 1.336 1.00 0.00 C ATOM 178 O LEU A 12 -3.347 -1.246 1.480 1.00 0.00 O ATOM 179 CB LEU A 12 -5.836 -0.382 -0.692 1.00 0.00 C ATOM 180 CG LEU A 12 -6.756 -1.006 -1.790 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.090 -0.832 -3.141 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.030 -2.512 -1.611 1.00 0.00 C ATOM 0 H LEU A 12 -7.552 -1.115 0.904 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.136 -2.269 0.002 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.328 0.497 -0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.911 -0.040 -1.157 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.711 -0.486 -1.709 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.722 -1.264 -3.917 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.944 0.230 -3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.124 -1.337 -3.138 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.676 -2.862 -2.416 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.088 -3.059 -1.638 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.520 -2.681 -0.652 1.00 0.00 H new ATOM 194 N ILE A 13 -4.773 0.353 1.970 1.00 0.00 N ATOM 195 CA ILE A 13 -3.845 1.015 2.909 1.00 0.00 C ATOM 196 C ILE A 13 -3.127 -0.042 3.767 1.00 0.00 C ATOM 197 O ILE A 13 -1.920 -0.034 3.900 1.00 0.00 O ATOM 198 CB ILE A 13 -4.710 1.928 3.795 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.816 3.322 3.165 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.121 2.042 5.205 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.557 3.262 1.828 1.00 0.00 C ATOM 0 H ILE A 13 -5.677 0.815 1.871 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.080 1.587 2.384 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.704 1.486 3.870 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.339 3.994 3.845 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.818 3.734 3.014 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.751 2.693 5.811 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.076 1.053 5.661 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.117 2.461 5.147 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.619 4.263 1.401 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.018 2.608 1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.562 2.872 1.986 1.00 0.00 H new ATOM 213 N GLN A 14 -3.871 -0.932 4.366 1.00 0.00 N ATOM 214 CA GLN A 14 -3.250 -1.963 5.231 1.00 0.00 C ATOM 215 C GLN A 14 -2.162 -2.695 4.464 1.00 0.00 C ATOM 216 O GLN A 14 -1.057 -2.851 4.942 1.00 0.00 O ATOM 217 CB GLN A 14 -4.313 -2.954 5.694 1.00 0.00 C ATOM 218 CG GLN A 14 -5.327 -2.239 6.585 1.00 0.00 C ATOM 219 CD GLN A 14 -6.171 -3.266 7.336 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.646 -4.171 7.953 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.470 -3.157 7.309 1.00 0.00 N ATOM 0 H GLN A 14 -4.887 -0.986 4.290 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.807 -1.479 6.102 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.816 -3.392 4.832 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.847 -3.773 6.241 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.810 -1.592 7.293 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.969 -1.600 5.980 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.907 -2.396 6.790 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.049 -3.833 7.807 1.00 0.00 H new ATOM 230 N GLN A 15 -2.446 -3.135 3.272 1.00 0.00 N ATOM 231 CA GLN A 15 -1.385 -3.839 2.502 1.00 0.00 C ATOM 232 C GLN A 15 -0.431 -2.793 1.945 1.00 0.00 C ATOM 233 O GLN A 15 0.745 -3.037 1.778 1.00 0.00 O ATOM 234 CB GLN A 15 -1.980 -4.672 1.362 1.00 0.00 C ATOM 235 CG GLN A 15 -3.007 -3.859 0.586 1.00 0.00 C ATOM 236 CD GLN A 15 -3.601 -4.728 -0.524 1.00 0.00 C ATOM 237 OE1 GLN A 15 -3.714 -5.929 -0.373 1.00 0.00 O ATOM 238 NE2 GLN A 15 -3.985 -4.172 -1.639 1.00 0.00 N ATOM 0 H GLN A 15 -3.348 -3.041 2.804 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.857 -4.526 3.162 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.186 -5.001 0.691 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.448 -5.570 1.766 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.795 -3.513 1.255 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.539 -2.972 0.159 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.890 -3.164 -1.766 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.380 -4.745 -2.385 1.00 0.00 H new ATOM 247 N ALA A 16 -0.925 -1.616 1.683 1.00 0.00 N ATOM 248 CA ALA A 16 -0.044 -0.540 1.160 1.00 0.00 C ATOM 249 C ALA A 16 1.051 -0.259 2.196 1.00 0.00 C ATOM 250 O ALA A 16 2.196 -0.031 1.860 1.00 0.00 O ATOM 251 CB ALA A 16 -0.886 0.722 0.922 1.00 0.00 C ATOM 0 H ALA A 16 -1.903 -1.354 1.809 1.00 0.00 H new ATOM 0 HA ALA A 16 0.416 -0.843 0.219 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.248 1.518 0.538 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.671 0.504 0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.338 1.041 1.861 1.00 0.00 H new ATOM 257 N THR A 17 0.702 -0.286 3.455 1.00 0.00 N ATOM 258 CA THR A 17 1.704 -0.037 4.515 1.00 0.00 C ATOM 259 C THR A 17 2.887 -0.989 4.303 1.00 0.00 C ATOM 260 O THR A 17 4.035 -0.592 4.352 1.00 0.00 O ATOM 261 CB THR A 17 1.021 -0.271 5.876 1.00 0.00 C ATOM 262 OG1 THR A 17 0.458 0.951 6.332 1.00 0.00 O ATOM 263 CG2 THR A 17 2.018 -0.787 6.913 1.00 0.00 C ATOM 0 H THR A 17 -0.243 -0.472 3.790 1.00 0.00 H new ATOM 0 HA THR A 17 2.083 0.985 4.484 1.00 0.00 H new ATOM 0 HB THR A 17 0.242 -1.022 5.747 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.021 0.807 7.197 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.507 -0.943 7.863 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.443 -1.730 6.571 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.816 -0.056 7.046 1.00 0.00 H new ATOM 271 N SER A 18 2.615 -2.242 4.063 1.00 0.00 N ATOM 272 CA SER A 18 3.721 -3.209 3.845 1.00 0.00 C ATOM 273 C SER A 18 4.501 -2.793 2.598 1.00 0.00 C ATOM 274 O SER A 18 5.713 -2.717 2.612 1.00 0.00 O ATOM 275 CB SER A 18 3.139 -4.611 3.658 1.00 0.00 C ATOM 276 OG SER A 18 2.885 -4.837 2.279 1.00 0.00 O ATOM 0 H SER A 18 1.675 -2.635 4.009 1.00 0.00 H new ATOM 0 HA SER A 18 4.390 -3.216 4.706 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.835 -5.359 4.038 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.217 -4.713 4.230 1.00 0.00 H new ATOM 0 HG SER A 18 2.090 -4.334 2.006 1.00 0.00 H new ATOM 282 N ILE A 19 3.817 -2.497 1.521 1.00 0.00 N ATOM 283 CA ILE A 19 4.508 -2.062 0.290 1.00 0.00 C ATOM 284 C ILE A 19 5.456 -0.912 0.658 1.00 0.00 C ATOM 285 O ILE A 19 6.585 -0.858 0.217 1.00 0.00 O ATOM 286 CB ILE A 19 3.431 -1.594 -0.715 1.00 0.00 C ATOM 287 CG1 ILE A 19 2.888 -2.788 -1.529 1.00 0.00 C ATOM 288 CG2 ILE A 19 4.001 -0.552 -1.676 1.00 0.00 C ATOM 289 CD1 ILE A 19 1.869 -3.575 -0.706 1.00 0.00 C ATOM 0 H ILE A 19 2.800 -2.542 1.451 1.00 0.00 H new ATOM 0 HA ILE A 19 5.089 -2.867 -0.159 1.00 0.00 H new ATOM 0 HB ILE A 19 2.618 -1.148 -0.142 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.424 -2.429 -2.447 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.710 -3.441 -1.822 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.225 -0.238 -2.374 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.352 0.311 -1.110 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.834 -0.985 -2.230 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.496 -4.413 -1.294 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.345 -3.951 0.200 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.038 -2.923 -0.436 1.00 0.00 H new ATOM 301 N GLU A 20 4.999 0.001 1.477 1.00 0.00 N ATOM 302 CA GLU A 20 5.855 1.147 1.890 1.00 0.00 C ATOM 303 C GLU A 20 7.240 0.623 2.285 1.00 0.00 C ATOM 304 O GLU A 20 8.256 1.223 1.999 1.00 0.00 O ATOM 305 CB GLU A 20 5.196 1.845 3.093 1.00 0.00 C ATOM 306 CG GLU A 20 5.589 3.339 3.135 1.00 0.00 C ATOM 307 CD GLU A 20 5.565 3.847 4.581 1.00 0.00 C ATOM 308 OE1 GLU A 20 6.072 3.147 5.443 1.00 0.00 O ATOM 309 OE2 GLU A 20 5.039 4.926 4.802 1.00 0.00 O ATOM 0 H GLU A 20 4.061 -0.001 1.879 1.00 0.00 H new ATOM 0 HA GLU A 20 5.962 1.856 1.069 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.112 1.750 3.027 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.503 1.356 4.018 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.584 3.474 2.710 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.900 3.922 2.524 1.00 0.00 H new ATOM 316 N ARG A 21 7.272 -0.492 2.955 1.00 0.00 N ATOM 317 CA ARG A 21 8.569 -1.076 3.394 1.00 0.00 C ATOM 318 C ARG A 21 9.251 -1.786 2.215 1.00 0.00 C ATOM 319 O ARG A 21 10.459 -1.885 2.159 1.00 0.00 O ATOM 320 CB ARG A 21 8.297 -2.093 4.516 1.00 0.00 C ATOM 321 CG ARG A 21 8.167 -1.378 5.865 1.00 0.00 C ATOM 322 CD ARG A 21 7.073 -0.310 5.801 1.00 0.00 C ATOM 323 NE ARG A 21 6.864 0.255 7.165 1.00 0.00 N ATOM 324 CZ ARG A 21 5.788 0.944 7.433 1.00 0.00 C ATOM 325 NH1 ARG A 21 4.880 1.125 6.516 1.00 0.00 N ATOM 326 NH2 ARG A 21 5.619 1.448 8.626 1.00 0.00 N ATOM 0 H ARG A 21 6.447 -1.030 3.220 1.00 0.00 H new ATOM 0 HA ARG A 21 9.224 -0.283 3.755 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.383 -2.646 4.301 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.107 -2.821 4.560 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.932 -2.101 6.646 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.118 -0.918 6.133 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.359 0.480 5.106 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.145 -0.743 5.427 1.00 0.00 H new ATOM 0 HE ARG A 21 7.564 0.103 7.891 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.009 0.728 5.585 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.041 1.664 6.729 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.327 1.303 9.346 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.779 1.987 8.838 1.00 0.00 H new ATOM 340 N LEU A 22 8.490 -2.293 1.284 1.00 0.00 N ATOM 341 CA LEU A 22 9.109 -3.007 0.128 1.00 0.00 C ATOM 342 C LEU A 22 9.653 -2.005 -0.894 1.00 0.00 C ATOM 343 O LEU A 22 10.829 -2.002 -1.188 1.00 0.00 O ATOM 344 CB LEU A 22 8.064 -3.906 -0.534 1.00 0.00 C ATOM 345 CG LEU A 22 7.358 -4.775 0.507 1.00 0.00 C ATOM 346 CD1 LEU A 22 6.631 -5.915 -0.200 1.00 0.00 C ATOM 347 CD2 LEU A 22 8.358 -5.375 1.505 1.00 0.00 C ATOM 0 H LEU A 22 7.471 -2.245 1.272 1.00 0.00 H new ATOM 0 HA LEU A 22 9.938 -3.615 0.492 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.332 -3.294 -1.060 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.543 -4.541 -1.279 1.00 0.00 H new ATOM 0 HG LEU A 22 6.655 -4.146 1.053 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.126 -6.538 0.538 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.896 -5.504 -0.892 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.351 -6.519 -0.752 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.824 -5.987 2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.079 -5.993 0.970 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.882 -4.572 2.023 1.00 0.00 H new ATOM 359 N CYS A 23 8.812 -1.163 -1.447 1.00 0.00 N ATOM 360 CA CYS A 23 9.293 -0.169 -2.462 1.00 0.00 C ATOM 361 C CYS A 23 10.643 0.422 -2.026 1.00 0.00 C ATOM 362 O CYS A 23 11.592 0.449 -2.783 1.00 0.00 O ATOM 363 CB CYS A 23 8.259 0.955 -2.601 1.00 0.00 C ATOM 364 SG CYS A 23 7.556 1.335 -0.984 1.00 0.00 S ATOM 0 H CYS A 23 7.814 -1.120 -1.240 1.00 0.00 H new ATOM 0 HA CYS A 23 9.421 -0.671 -3.421 1.00 0.00 H new ATOM 0 HB2 CYS A 23 8.728 1.844 -3.023 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.470 0.654 -3.290 1.00 0.00 H new ATOM 0 HG CYS A 23 8.401 2.048 -0.300 1.00 0.00 H new ATOM 370 N GLN A 24 10.734 0.879 -0.810 1.00 0.00 N ATOM 371 CA GLN A 24 12.017 1.450 -0.320 1.00 0.00 C ATOM 372 C GLN A 24 13.162 0.477 -0.634 1.00 0.00 C ATOM 373 O GLN A 24 14.239 0.879 -1.021 1.00 0.00 O ATOM 374 CB GLN A 24 11.904 1.668 1.204 1.00 0.00 C ATOM 375 CG GLN A 24 11.400 3.087 1.520 1.00 0.00 C ATOM 376 CD GLN A 24 10.244 3.467 0.591 1.00 0.00 C ATOM 377 OE1 GLN A 24 9.249 2.777 0.527 1.00 0.00 O ATOM 378 NE2 GLN A 24 10.339 4.546 -0.136 1.00 0.00 N ATOM 0 H GLN A 24 9.972 0.882 -0.132 1.00 0.00 H new ATOM 0 HA GLN A 24 12.223 2.401 -0.812 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.223 0.932 1.631 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.876 1.511 1.671 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.072 3.140 2.558 1.00 0.00 H new ATOM 0 HG3 GLN A 24 12.215 3.802 1.407 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.176 5.126 -0.081 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.576 4.810 -0.759 1.00 0.00 H new ATOM 387 N HIS A 25 12.941 -0.798 -0.464 1.00 0.00 N ATOM 388 CA HIS A 25 14.014 -1.797 -0.749 1.00 0.00 C ATOM 389 C HIS A 25 13.827 -2.344 -2.168 1.00 0.00 C ATOM 390 O HIS A 25 14.700 -2.260 -3.007 1.00 0.00 O ATOM 391 CB HIS A 25 13.896 -2.946 0.268 1.00 0.00 C ATOM 392 CG HIS A 25 15.248 -3.566 0.524 1.00 0.00 C ATOM 393 ND1 HIS A 25 16.269 -3.527 -0.416 1.00 0.00 N ATOM 394 CD2 HIS A 25 15.760 -4.238 1.607 1.00 0.00 C ATOM 395 CE1 HIS A 25 17.333 -4.158 0.115 1.00 0.00 C ATOM 396 NE2 HIS A 25 17.074 -4.608 1.343 1.00 0.00 N ATOM 0 H HIS A 25 12.059 -1.194 -0.138 1.00 0.00 H new ATOM 0 HA HIS A 25 14.996 -1.331 -0.669 1.00 0.00 H new ATOM 0 HB2 HIS A 25 13.478 -2.571 1.202 1.00 0.00 H new ATOM 0 HB3 HIS A 25 13.207 -3.703 -0.108 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.225 -4.447 2.522 1.00 0.00 H new ATOM 0 HE1 HIS A 25 18.279 -4.284 -0.391 1.00 0.00 H new ATOM 0 HE2 HIS A 25 17.707 -5.117 1.960 1.00 0.00 H new ATOM 405 N TYR A 26 12.685 -2.921 -2.410 1.00 0.00 N ATOM 406 CA TYR A 26 12.381 -3.515 -3.745 1.00 0.00 C ATOM 407 C TYR A 26 12.922 -2.625 -4.879 1.00 0.00 C ATOM 408 O TYR A 26 13.858 -2.992 -5.561 1.00 0.00 O ATOM 409 CB TYR A 26 10.851 -3.670 -3.880 1.00 0.00 C ATOM 410 CG TYR A 26 10.405 -5.013 -3.331 1.00 0.00 C ATOM 411 CD1 TYR A 26 10.964 -5.513 -2.146 1.00 0.00 C ATOM 412 CD2 TYR A 26 9.434 -5.761 -4.013 1.00 0.00 C ATOM 413 CE1 TYR A 26 10.551 -6.754 -1.646 1.00 0.00 C ATOM 414 CE2 TYR A 26 9.024 -7.001 -3.511 1.00 0.00 C ATOM 415 CZ TYR A 26 9.582 -7.498 -2.328 1.00 0.00 C ATOM 416 OH TYR A 26 9.179 -8.721 -1.833 1.00 0.00 O ATOM 0 H TYR A 26 11.933 -3.009 -1.726 1.00 0.00 H new ATOM 0 HA TYR A 26 12.866 -4.488 -3.823 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.349 -2.865 -3.343 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.561 -3.584 -4.927 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.713 -4.941 -1.619 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.002 -5.379 -4.927 1.00 0.00 H new ATOM 0 HE1 TYR A 26 10.981 -7.137 -0.733 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.276 -7.575 -4.037 1.00 0.00 H new ATOM 0 HH TYR A 26 8.500 -9.106 -2.425 1.00 0.00 H new ATOM 426 N ILE A 27 12.331 -1.474 -5.104 1.00 0.00 N ATOM 427 CA ILE A 27 12.804 -0.590 -6.216 1.00 0.00 C ATOM 428 C ILE A 27 13.730 0.511 -5.681 1.00 0.00 C ATOM 429 O ILE A 27 14.703 0.867 -6.316 1.00 0.00 O ATOM 430 CB ILE A 27 11.590 0.046 -6.904 1.00 0.00 C ATOM 431 CG1 ILE A 27 12.049 0.821 -8.133 1.00 0.00 C ATOM 432 CG2 ILE A 27 10.872 0.984 -5.952 1.00 0.00 C ATOM 433 CD1 ILE A 27 10.830 1.224 -8.964 1.00 0.00 C ATOM 0 H ILE A 27 11.544 -1.110 -4.567 1.00 0.00 H new ATOM 0 HA ILE A 27 13.365 -1.192 -6.931 1.00 0.00 H new ATOM 0 HB ILE A 27 10.902 -0.745 -7.203 1.00 0.00 H new ATOM 0 HG12 ILE A 27 12.606 1.708 -7.830 1.00 0.00 H new ATOM 0 HG13 ILE A 27 12.724 0.209 -8.731 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.013 1.427 -6.456 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.533 0.427 -5.079 1.00 0.00 H new ATOM 0 HG23 ILE A 27 11.554 1.774 -5.636 1.00 0.00 H new ATOM 0 HD11 ILE A 27 11.157 1.779 -9.844 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.292 0.330 -9.278 1.00 0.00 H new ATOM 0 HD13 ILE A 27 10.171 1.851 -8.363 1.00 0.00 H new ATOM 445 N GLY A 28 13.428 1.062 -4.531 1.00 0.00 N ATOM 446 CA GLY A 28 14.277 2.159 -3.956 1.00 0.00 C ATOM 447 C GLY A 28 13.370 3.336 -3.594 1.00 0.00 C ATOM 448 O GLY A 28 13.461 3.909 -2.526 1.00 0.00 O ATOM 0 H GLY A 28 12.625 0.799 -3.960 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.807 1.804 -3.072 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.032 2.471 -4.677 1.00 0.00 H new ATOM 452 N TRP A 29 12.492 3.685 -4.492 1.00 0.00 N ATOM 453 CA TRP A 29 11.537 4.814 -4.265 1.00 0.00 C ATOM 454 C TRP A 29 10.108 4.266 -4.387 1.00 0.00 C ATOM 455 O TRP A 29 9.914 3.086 -4.577 1.00 0.00 O ATOM 456 CB TRP A 29 11.782 5.888 -5.334 1.00 0.00 C ATOM 457 CG TRP A 29 11.390 5.354 -6.674 1.00 0.00 C ATOM 458 CD1 TRP A 29 12.013 4.340 -7.313 1.00 0.00 C ATOM 459 CD2 TRP A 29 10.301 5.778 -7.543 1.00 0.00 C ATOM 460 NE1 TRP A 29 11.361 4.097 -8.508 1.00 0.00 N ATOM 461 CE2 TRP A 29 10.304 4.960 -8.697 1.00 0.00 C ATOM 462 CE3 TRP A 29 9.318 6.779 -7.443 1.00 0.00 C ATOM 463 CZ2 TRP A 29 9.368 5.125 -9.713 1.00 0.00 C ATOM 464 CZ3 TRP A 29 8.371 6.948 -8.467 1.00 0.00 C ATOM 465 CH2 TRP A 29 8.397 6.121 -9.600 1.00 0.00 C ATOM 0 H TRP A 29 12.392 3.225 -5.397 1.00 0.00 H new ATOM 0 HA TRP A 29 11.678 5.253 -3.277 1.00 0.00 H new ATOM 0 HB2 TRP A 29 11.205 6.784 -5.104 1.00 0.00 H new ATOM 0 HB3 TRP A 29 12.833 6.178 -5.339 1.00 0.00 H new ATOM 0 HD1 TRP A 29 12.879 3.806 -6.950 1.00 0.00 H new ATOM 0 HE1 TRP A 29 11.630 3.368 -9.169 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.291 7.421 -6.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 9.393 4.486 -10.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 7.619 7.719 -8.382 1.00 0.00 H new ATOM 0 HH2 TRP A 29 7.666 6.255 -10.384 1.00 0.00 H new ATOM 476 N CYS A 30 9.109 5.102 -4.289 1.00 0.00 N ATOM 477 CA CYS A 30 7.708 4.603 -4.410 1.00 0.00 C ATOM 478 C CYS A 30 7.355 4.438 -5.902 1.00 0.00 C ATOM 479 O CYS A 30 7.298 5.412 -6.620 1.00 0.00 O ATOM 480 CB CYS A 30 6.767 5.630 -3.778 1.00 0.00 C ATOM 481 SG CYS A 30 7.286 7.296 -4.255 1.00 0.00 S ATOM 0 H CYS A 30 9.202 6.105 -4.131 1.00 0.00 H new ATOM 0 HA CYS A 30 7.607 3.643 -3.904 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.743 5.449 -4.104 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.779 5.531 -2.693 1.00 0.00 H new ATOM 0 HG CYS A 30 6.783 7.591 -5.417 1.00 0.00 H new ATOM 487 N PRO A 31 7.122 3.234 -6.390 1.00 0.00 N ATOM 488 CA PRO A 31 6.792 3.036 -7.827 1.00 0.00 C ATOM 489 C PRO A 31 5.365 3.502 -8.149 1.00 0.00 C ATOM 490 O PRO A 31 5.057 3.863 -9.267 1.00 0.00 O ATOM 491 CB PRO A 31 6.962 1.526 -8.058 1.00 0.00 C ATOM 492 CG PRO A 31 6.819 0.883 -6.707 1.00 0.00 C ATOM 493 CD PRO A 31 7.129 1.958 -5.649 1.00 0.00 C ATOM 0 HA PRO A 31 7.436 3.625 -8.480 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.209 1.150 -8.751 1.00 0.00 H new ATOM 0 HB3 PRO A 31 7.936 1.305 -8.494 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.810 0.492 -6.573 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.503 0.040 -6.609 1.00 0.00 H new ATOM 0 HD2 PRO A 31 6.382 1.958 -4.855 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.095 1.781 -5.177 1.00 0.00 H new ATOM 501 N PHE A 32 4.495 3.506 -7.170 1.00 0.00 N ATOM 502 CA PHE A 32 3.096 3.956 -7.402 1.00 0.00 C ATOM 503 C PHE A 32 3.014 5.467 -7.143 1.00 0.00 C ATOM 504 O PHE A 32 2.919 6.258 -8.059 1.00 0.00 O ATOM 505 CB PHE A 32 2.151 3.210 -6.444 1.00 0.00 C ATOM 506 CG PHE A 32 1.749 1.870 -7.032 1.00 0.00 C ATOM 507 CD1 PHE A 32 2.730 0.975 -7.476 1.00 0.00 C ATOM 508 CD2 PHE A 32 0.394 1.523 -7.131 1.00 0.00 C ATOM 509 CE1 PHE A 32 2.359 -0.261 -8.017 1.00 0.00 C ATOM 510 CE2 PHE A 32 0.024 0.287 -7.673 1.00 0.00 C ATOM 511 CZ PHE A 32 1.007 -0.605 -8.116 1.00 0.00 C ATOM 0 H PHE A 32 4.699 3.214 -6.214 1.00 0.00 H new ATOM 0 HA PHE A 32 2.800 3.742 -8.429 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.642 3.059 -5.483 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.263 3.813 -6.257 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.775 1.239 -7.401 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -0.365 2.211 -6.788 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.117 -0.950 -8.358 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -1.020 0.022 -7.749 1.00 0.00 H new ATOM 0 HZ PHE A 32 0.722 -1.559 -8.534 1.00 0.00 H new ATOM 521 N TRP A 33 3.051 5.871 -5.898 1.00 0.00 N ATOM 522 CA TRP A 33 2.980 7.324 -5.577 1.00 0.00 C ATOM 523 C TRP A 33 4.380 7.938 -5.678 1.00 0.00 C ATOM 524 O TRP A 33 4.584 8.997 -5.108 1.00 0.00 O ATOM 525 CB TRP A 33 2.435 7.505 -4.155 1.00 0.00 C ATOM 526 CG TRP A 33 3.015 6.462 -3.257 1.00 0.00 C ATOM 527 CD1 TRP A 33 4.108 6.626 -2.477 1.00 0.00 C ATOM 528 CD2 TRP A 33 2.555 5.101 -3.033 1.00 0.00 C ATOM 529 NE1 TRP A 33 4.346 5.449 -1.787 1.00 0.00 N ATOM 530 CE2 TRP A 33 3.415 4.480 -2.099 1.00 0.00 C ATOM 531 CE3 TRP A 33 1.483 4.354 -3.547 1.00 0.00 C ATOM 532 CZ2 TRP A 33 3.221 3.163 -1.690 1.00 0.00 C ATOM 533 CZ3 TRP A 33 1.282 3.026 -3.140 1.00 0.00 C ATOM 534 CH2 TRP A 33 2.150 2.431 -2.212 1.00 0.00 C ATOM 535 OXT TRP A 33 5.222 7.338 -6.326 1.00 0.00 O ATOM 0 H TRP A 33 3.128 5.253 -5.090 1.00 0.00 H new ATOM 0 HA TRP A 33 2.317 7.823 -6.283 1.00 0.00 H new ATOM 0 HB2 TRP A 33 2.685 8.499 -3.783 1.00 0.00 H new ATOM 0 HB3 TRP A 33 1.348 7.431 -4.160 1.00 0.00 H new ATOM 0 HD1 TRP A 33 4.698 7.527 -2.404 1.00 0.00 H new ATOM 0 HE1 TRP A 33 5.114 5.315 -1.130 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.809 4.804 -4.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 3.892 2.711 -0.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.455 2.460 -3.543 1.00 0.00 H new ATOM 0 HH2 TRP A 33 1.991 1.409 -1.901 1.00 0.00 H new TER 546 TRP A 33