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 Single : A 1 ASN : amide:sc= -0.0992 K(o=-0.099,f=-1.9!) USER MOD Single : A 1 ASN N :NH3+ -119:sc= 0.693 (180deg=-0.0903) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.0256 K(o=-0.026,f=-0.57) USER MOD Single : A 15 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.56) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -1.81! USER MOD Single : A 23 CYS SG : rot -8:sc= -4.37! USER MOD Single : A 24 GLN : amide:sc= -0.0772 K(o=-0.077,f=-2.6!) USER MOD Single : A 25 HIS : no HD1:sc= -0.0831 X(o=-0.083,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 141:sc= 0.807 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -25.311 -4.000 4.346 1.00 0.00 N ATOM 2 CA ASN A 1 -25.161 -4.818 5.583 1.00 0.00 C ATOM 3 C ASN A 1 -24.467 -3.985 6.664 1.00 0.00 C ATOM 4 O ASN A 1 -24.182 -2.819 6.475 1.00 0.00 O ATOM 5 CB ASN A 1 -24.320 -6.058 5.274 1.00 0.00 C ATOM 6 CG ASN A 1 -24.922 -6.798 4.079 1.00 0.00 C ATOM 7 OD1 ASN A 1 -24.826 -6.342 2.956 1.00 0.00 O ATOM 8 ND2 ASN A 1 -25.543 -7.929 4.271 1.00 0.00 N ATOM 0 H1 ASN A 1 -26.320 -3.898 4.117 1.00 0.00 H new ATOM 0 H2 ASN A 1 -24.894 -3.060 4.499 1.00 0.00 H new ATOM 0 H3 ASN A 1 -24.823 -4.471 3.557 1.00 0.00 H new ATOM 0 HA ASN A 1 -26.145 -5.126 5.938 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -23.292 -5.768 5.056 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -24.288 -6.715 6.143 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -25.947 -8.430 3.480 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -25.624 -8.313 5.213 1.00 0.00 H new ATOM 17 N GLU A 2 -24.192 -4.574 7.795 1.00 0.00 N ATOM 18 CA GLU A 2 -23.517 -3.816 8.887 1.00 0.00 C ATOM 19 C GLU A 2 -22.169 -3.300 8.384 1.00 0.00 C ATOM 20 O GLU A 2 -21.796 -2.167 8.623 1.00 0.00 O ATOM 21 CB GLU A 2 -23.304 -4.745 10.091 1.00 0.00 C ATOM 22 CG GLU A 2 -22.533 -4.017 11.201 1.00 0.00 C ATOM 23 CD GLU A 2 -23.281 -2.745 11.607 1.00 0.00 C ATOM 24 OE1 GLU A 2 -24.450 -2.850 11.939 1.00 0.00 O ATOM 25 OE2 GLU A 2 -22.672 -1.689 11.577 1.00 0.00 O ATOM 0 H GLU A 2 -24.405 -5.548 8.011 1.00 0.00 H new ATOM 0 HA GLU A 2 -24.136 -2.971 9.189 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -24.268 -5.084 10.471 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -22.754 -5.633 9.780 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -22.416 -4.672 12.064 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -21.531 -3.765 10.854 1.00 0.00 H new ATOM 32 N LEU A 3 -21.435 -4.123 7.693 1.00 0.00 N ATOM 33 CA LEU A 3 -20.108 -3.689 7.174 1.00 0.00 C ATOM 34 C LEU A 3 -20.262 -2.474 6.274 1.00 0.00 C ATOM 35 O LEU A 3 -21.289 -2.269 5.657 1.00 0.00 O ATOM 36 CB LEU A 3 -19.489 -4.807 6.337 1.00 0.00 C ATOM 37 CG LEU A 3 -19.512 -6.142 7.097 1.00 0.00 C ATOM 38 CD1 LEU A 3 -18.528 -7.102 6.436 1.00 0.00 C ATOM 39 CD2 LEU A 3 -19.098 -5.945 8.562 1.00 0.00 C ATOM 0 H LEU A 3 -21.697 -5.082 7.464 1.00 0.00 H new ATOM 0 HA LEU A 3 -19.475 -3.448 8.028 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -20.035 -4.909 5.399 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -18.462 -4.548 6.081 1.00 0.00 H new ATOM 0 HG LEU A 3 -20.525 -6.543 7.068 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.536 -8.054 6.967 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -18.819 -7.263 5.398 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -17.525 -6.676 6.470 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -19.122 -6.904 9.079 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.088 -5.536 8.603 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -19.789 -5.255 9.046 1.00 0.00 H new ATOM 51 N ASP A 4 -19.228 -1.694 6.150 1.00 0.00 N ATOM 52 CA ASP A 4 -19.299 -0.534 5.243 1.00 0.00 C ATOM 53 C ASP A 4 -19.329 -1.086 3.828 1.00 0.00 C ATOM 54 O ASP A 4 -19.355 -2.285 3.632 1.00 0.00 O ATOM 55 CB ASP A 4 -18.077 0.360 5.445 1.00 0.00 C ATOM 56 CG ASP A 4 -18.304 1.293 6.638 1.00 0.00 C ATOM 57 OD1 ASP A 4 -18.640 0.794 7.699 1.00 0.00 O ATOM 58 OD2 ASP A 4 -18.139 2.490 6.468 1.00 0.00 O ATOM 0 H ASP A 4 -18.341 -1.814 6.639 1.00 0.00 H new ATOM 0 HA ASP A 4 -20.185 0.070 5.440 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -17.192 -0.253 5.615 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -17.891 0.946 4.545 1.00 0.00 H new ATOM 63 N VAL A 5 -19.356 -0.238 2.841 1.00 0.00 N ATOM 64 CA VAL A 5 -19.425 -0.725 1.435 1.00 0.00 C ATOM 65 C VAL A 5 -18.056 -0.630 0.745 1.00 0.00 C ATOM 66 O VAL A 5 -17.562 -1.620 0.243 1.00 0.00 O ATOM 67 CB VAL A 5 -20.520 0.088 0.724 1.00 0.00 C ATOM 68 CG1 VAL A 5 -20.254 0.183 -0.788 1.00 0.00 C ATOM 69 CG2 VAL A 5 -21.868 -0.596 0.992 1.00 0.00 C ATOM 0 H VAL A 5 -19.333 0.776 2.947 1.00 0.00 H new ATOM 0 HA VAL A 5 -19.685 -1.783 1.398 1.00 0.00 H new ATOM 0 HB VAL A 5 -20.528 1.107 1.111 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -21.046 0.764 -1.261 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -19.295 0.671 -0.959 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -20.233 -0.819 -1.217 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -22.664 -0.038 0.498 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -21.843 -1.614 0.603 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -22.056 -0.622 2.065 1.00 0.00 H new ATOM 79 N PRO A 6 -17.432 0.513 0.710 1.00 0.00 N ATOM 80 CA PRO A 6 -16.107 0.656 0.067 1.00 0.00 C ATOM 81 C PRO A 6 -14.998 0.293 1.033 1.00 0.00 C ATOM 82 O PRO A 6 -13.874 0.700 0.900 1.00 0.00 O ATOM 83 CB PRO A 6 -16.084 2.135 -0.265 1.00 0.00 C ATOM 84 CG PRO A 6 -16.723 2.745 0.925 1.00 0.00 C ATOM 85 CD PRO A 6 -17.880 1.804 1.267 1.00 0.00 C ATOM 0 HA PRO A 6 -15.957 0.009 -0.797 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -15.068 2.501 -0.412 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -16.637 2.354 -1.179 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -16.020 2.827 1.754 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -17.081 3.752 0.710 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -18.047 1.744 2.342 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -18.816 2.135 0.817 1.00 0.00 H new ATOM 93 N GLU A 7 -15.322 -0.474 2.015 1.00 0.00 N ATOM 94 CA GLU A 7 -14.299 -0.871 3.015 1.00 0.00 C ATOM 95 C GLU A 7 -13.074 -1.419 2.281 1.00 0.00 C ATOM 96 O GLU A 7 -11.953 -1.190 2.685 1.00 0.00 O ATOM 97 CB GLU A 7 -14.910 -1.931 3.967 1.00 0.00 C ATOM 98 CG GLU A 7 -14.627 -1.578 5.435 1.00 0.00 C ATOM 99 CD GLU A 7 -13.138 -1.765 5.734 1.00 0.00 C ATOM 100 OE1 GLU A 7 -12.334 -1.203 5.012 1.00 0.00 O ATOM 101 OE2 GLU A 7 -12.830 -2.465 6.684 1.00 0.00 O ATOM 0 H GLU A 7 -16.256 -0.850 2.176 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.987 -0.014 3.612 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.986 -1.994 3.805 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.495 -2.913 3.739 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -14.921 -0.547 5.634 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -15.222 -2.212 6.092 1.00 0.00 H new ATOM 108 N GLN A 8 -13.266 -2.112 1.191 1.00 0.00 N ATOM 109 CA GLN A 8 -12.087 -2.630 0.443 1.00 0.00 C ATOM 110 C GLN A 8 -11.121 -1.463 0.223 1.00 0.00 C ATOM 111 O GLN A 8 -9.933 -1.584 0.394 1.00 0.00 O ATOM 112 CB GLN A 8 -12.540 -3.210 -0.902 1.00 0.00 C ATOM 113 CG GLN A 8 -13.858 -3.968 -0.712 1.00 0.00 C ATOM 114 CD GLN A 8 -14.079 -4.925 -1.885 1.00 0.00 C ATOM 115 OE1 GLN A 8 -14.672 -4.560 -2.881 1.00 0.00 O ATOM 116 NE2 GLN A 8 -13.622 -6.145 -1.808 1.00 0.00 N ATOM 0 H GLN A 8 -14.176 -2.339 0.791 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.593 -3.423 1.005 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -12.670 -2.410 -1.630 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -11.776 -3.880 -1.297 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.836 -4.525 0.225 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -14.687 -3.263 -0.644 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -13.124 -6.451 -0.972 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -13.763 -6.792 -2.584 1.00 0.00 H new ATOM 125 N VAL A 9 -11.649 -0.323 -0.122 1.00 0.00 N ATOM 126 CA VAL A 9 -10.804 0.884 -0.320 1.00 0.00 C ATOM 127 C VAL A 9 -9.880 1.042 0.877 1.00 0.00 C ATOM 128 O VAL A 9 -8.688 0.832 0.804 1.00 0.00 O ATOM 129 CB VAL A 9 -11.704 2.118 -0.370 1.00 0.00 C ATOM 130 CG1 VAL A 9 -10.847 3.376 -0.509 1.00 0.00 C ATOM 131 CG2 VAL A 9 -12.683 1.996 -1.536 1.00 0.00 C ATOM 0 H VAL A 9 -12.646 -0.175 -0.277 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.233 0.781 -1.243 1.00 0.00 H new ATOM 0 HB VAL A 9 -12.276 2.190 0.555 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.492 4.254 -0.544 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -10.174 3.454 0.345 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.262 3.318 -1.427 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -13.323 2.878 -1.568 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -12.128 1.917 -2.471 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -13.298 1.106 -1.403 1.00 0.00 H new ATOM 141 N ASP A 10 -10.442 1.403 1.991 1.00 0.00 N ATOM 142 CA ASP A 10 -9.634 1.584 3.223 1.00 0.00 C ATOM 143 C ASP A 10 -8.668 0.413 3.369 1.00 0.00 C ATOM 144 O ASP A 10 -7.543 0.577 3.781 1.00 0.00 O ATOM 145 CB ASP A 10 -10.589 1.643 4.410 1.00 0.00 C ATOM 146 CG ASP A 10 -9.797 1.619 5.719 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.185 0.603 6.000 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.816 2.620 6.418 1.00 0.00 O ATOM 0 H ASP A 10 -11.440 1.583 2.102 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.053 2.505 3.175 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -11.193 2.549 4.357 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.277 0.799 4.376 1.00 0.00 H new ATOM 153 N LYS A 11 -9.089 -0.760 2.991 1.00 0.00 N ATOM 154 CA LYS A 11 -8.175 -1.930 3.069 1.00 0.00 C ATOM 155 C LYS A 11 -7.186 -1.823 1.923 1.00 0.00 C ATOM 156 O LYS A 11 -6.022 -2.124 2.060 1.00 0.00 O ATOM 157 CB LYS A 11 -8.959 -3.233 2.934 1.00 0.00 C ATOM 158 CG LYS A 11 -9.944 -3.380 4.093 1.00 0.00 C ATOM 159 CD LYS A 11 -10.642 -4.740 3.994 1.00 0.00 C ATOM 160 CE LYS A 11 -11.882 -4.747 4.887 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.352 -6.149 5.077 1.00 0.00 N ATOM 0 H LYS A 11 -10.023 -0.958 2.633 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.663 -1.934 4.031 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.497 -3.245 1.986 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.272 -4.079 2.922 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.419 -3.296 5.045 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.681 -2.577 4.064 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.925 -4.940 2.961 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.959 -5.533 4.297 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.650 -4.296 5.852 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.671 -4.146 4.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.196 -6.153 5.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.589 -6.564 4.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.600 -6.710 5.526 1.00 0.00 H new ATOM 175 N LEU A 12 -7.632 -1.379 0.785 1.00 0.00 N ATOM 176 CA LEU A 12 -6.701 -1.239 -0.341 1.00 0.00 C ATOM 177 C LEU A 12 -5.628 -0.256 0.091 1.00 0.00 C ATOM 178 O LEU A 12 -4.470 -0.587 0.146 1.00 0.00 O ATOM 179 CB LEU A 12 -7.441 -0.718 -1.553 1.00 0.00 C ATOM 180 CG LEU A 12 -8.385 -1.771 -2.213 1.00 0.00 C ATOM 181 CD1 LEU A 12 -8.009 -1.903 -3.679 1.00 0.00 C ATOM 182 CD2 LEU A 12 -8.306 -3.180 -1.597 1.00 0.00 C ATOM 0 H LEU A 12 -8.598 -1.111 0.595 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.256 -2.197 -0.609 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.029 0.152 -1.262 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.716 -0.379 -2.293 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.399 -1.404 -2.054 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.659 -2.636 -4.157 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.125 -0.938 -4.173 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.972 -2.230 -3.761 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.995 -3.844 -2.118 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.290 -3.563 -1.694 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.576 -3.132 -0.542 1.00 0.00 H new ATOM 194 N ILE A 13 -6.015 0.943 0.447 1.00 0.00 N ATOM 195 CA ILE A 13 -5.036 1.954 0.932 1.00 0.00 C ATOM 196 C ILE A 13 -3.917 1.259 1.725 1.00 0.00 C ATOM 197 O ILE A 13 -2.747 1.526 1.539 1.00 0.00 O ATOM 198 CB ILE A 13 -5.815 2.914 1.842 1.00 0.00 C ATOM 199 CG1 ILE A 13 -6.371 4.072 1.011 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.919 3.459 2.962 1.00 0.00 C ATOM 201 CD1 ILE A 13 -7.343 3.553 -0.046 1.00 0.00 C ATOM 0 H ILE A 13 -6.982 1.265 0.420 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.573 2.490 0.103 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.637 2.364 2.300 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.879 4.784 1.662 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.553 4.608 0.530 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.495 4.136 3.592 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.546 2.631 3.565 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.078 3.997 2.525 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.729 4.390 -0.628 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.824 2.859 -0.708 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -8.171 3.038 0.442 1.00 0.00 H new ATOM 213 N GLN A 14 -4.280 0.365 2.601 1.00 0.00 N ATOM 214 CA GLN A 14 -3.252 -0.342 3.389 1.00 0.00 C ATOM 215 C GLN A 14 -2.326 -1.095 2.438 1.00 0.00 C ATOM 216 O GLN A 14 -1.121 -1.061 2.584 1.00 0.00 O ATOM 217 CB GLN A 14 -3.920 -1.324 4.345 1.00 0.00 C ATOM 218 CG GLN A 14 -4.789 -0.564 5.346 1.00 0.00 C ATOM 219 CD GLN A 14 -5.193 -1.496 6.488 1.00 0.00 C ATOM 220 OE1 GLN A 14 -4.372 -2.218 7.018 1.00 0.00 O ATOM 221 NE2 GLN A 14 -6.434 -1.512 6.891 1.00 0.00 N ATOM 0 H GLN A 14 -5.244 0.098 2.800 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.675 0.378 3.969 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.530 -2.033 3.785 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.163 -1.903 4.873 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.243 0.293 5.739 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.678 -0.175 4.849 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.123 -0.906 6.446 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -6.715 -2.131 7.651 1.00 0.00 H new ATOM 230 N GLN A 15 -2.871 -1.773 1.456 1.00 0.00 N ATOM 231 CA GLN A 15 -1.981 -2.512 0.509 1.00 0.00 C ATOM 232 C GLN A 15 -0.869 -1.575 0.029 1.00 0.00 C ATOM 233 O GLN A 15 0.190 -2.010 -0.350 1.00 0.00 O ATOM 234 CB GLN A 15 -2.781 -3.082 -0.694 1.00 0.00 C ATOM 235 CG GLN A 15 -3.242 -1.974 -1.693 1.00 0.00 C ATOM 236 CD GLN A 15 -2.804 -2.301 -3.124 1.00 0.00 C ATOM 237 OE1 GLN A 15 -1.728 -2.819 -3.346 1.00 0.00 O ATOM 238 NE2 GLN A 15 -3.614 -2.011 -4.106 1.00 0.00 N ATOM 0 H GLN A 15 -3.872 -1.846 1.272 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.540 -3.361 1.031 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.164 -3.808 -1.223 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.655 -3.617 -0.323 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.327 -1.875 -1.656 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.824 -1.013 -1.393 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.516 -1.576 -3.912 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.345 -2.219 -5.068 1.00 0.00 H new ATOM 247 N ALA A 16 -1.106 -0.288 0.063 1.00 0.00 N ATOM 248 CA ALA A 16 -0.065 0.689 -0.380 1.00 0.00 C ATOM 249 C ALA A 16 0.879 0.986 0.785 1.00 0.00 C ATOM 250 O ALA A 16 2.074 1.109 0.607 1.00 0.00 O ATOM 251 CB ALA A 16 -0.750 1.985 -0.822 1.00 0.00 C ATOM 0 H ALA A 16 -1.981 0.130 0.380 1.00 0.00 H new ATOM 0 HA ALA A 16 0.503 0.271 -1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.004 2.702 -1.147 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.430 1.774 -1.648 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.312 2.402 0.013 1.00 0.00 H new ATOM 257 N THR A 17 0.368 1.090 1.985 1.00 0.00 N ATOM 258 CA THR A 17 1.259 1.360 3.134 1.00 0.00 C ATOM 259 C THR A 17 2.384 0.318 3.114 1.00 0.00 C ATOM 260 O THR A 17 3.526 0.616 3.397 1.00 0.00 O ATOM 261 CB THR A 17 0.430 1.271 4.427 1.00 0.00 C ATOM 262 OG1 THR A 17 -0.103 2.552 4.730 1.00 0.00 O ATOM 263 CG2 THR A 17 1.292 0.796 5.593 1.00 0.00 C ATOM 0 H THR A 17 -0.623 0.999 2.210 1.00 0.00 H new ATOM 0 HA THR A 17 1.700 2.355 3.079 1.00 0.00 H new ATOM 0 HB THR A 17 -0.376 0.553 4.275 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.633 2.499 5.552 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.684 0.741 6.496 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.697 -0.190 5.368 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.111 1.498 5.749 1.00 0.00 H new ATOM 271 N SER A 18 2.065 -0.897 2.760 1.00 0.00 N ATOM 272 CA SER A 18 3.107 -1.948 2.698 1.00 0.00 C ATOM 273 C SER A 18 4.123 -1.555 1.626 1.00 0.00 C ATOM 274 O SER A 18 5.309 -1.482 1.880 1.00 0.00 O ATOM 275 CB SER A 18 2.453 -3.281 2.336 1.00 0.00 C ATOM 276 OG SER A 18 1.471 -3.066 1.331 1.00 0.00 O ATOM 0 H SER A 18 1.124 -1.203 2.511 1.00 0.00 H new ATOM 0 HA SER A 18 3.608 -2.049 3.661 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.206 -3.984 1.980 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.994 -3.726 3.219 1.00 0.00 H new ATOM 0 HG SER A 18 1.051 -3.920 1.096 1.00 0.00 H new ATOM 282 N ILE A 19 3.661 -1.281 0.429 1.00 0.00 N ATOM 283 CA ILE A 19 4.574 -0.876 -0.661 1.00 0.00 C ATOM 284 C ILE A 19 5.567 0.172 -0.126 1.00 0.00 C ATOM 285 O ILE A 19 6.667 0.308 -0.624 1.00 0.00 O ATOM 286 CB ILE A 19 3.706 -0.302 -1.809 1.00 0.00 C ATOM 287 CG1 ILE A 19 3.298 -1.415 -2.797 1.00 0.00 C ATOM 288 CG2 ILE A 19 4.461 0.785 -2.562 1.00 0.00 C ATOM 289 CD1 ILE A 19 2.118 -2.203 -2.244 1.00 0.00 C ATOM 0 H ILE A 19 2.676 -1.324 0.168 1.00 0.00 H new ATOM 0 HA ILE A 19 5.153 -1.721 -1.035 1.00 0.00 H new ATOM 0 HB ILE A 19 2.809 0.126 -1.363 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.033 -0.978 -3.760 1.00 0.00 H new ATOM 0 HG13 ILE A 19 4.141 -2.083 -2.972 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.834 1.175 -3.364 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.716 1.593 -1.876 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.374 0.367 -2.986 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.840 -2.985 -2.950 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.397 -2.656 -1.292 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.272 -1.533 -2.093 1.00 0.00 H new ATOM 301 N GLU A 20 5.187 0.909 0.882 1.00 0.00 N ATOM 302 CA GLU A 20 6.109 1.935 1.437 1.00 0.00 C ATOM 303 C GLU A 20 7.333 1.232 2.034 1.00 0.00 C ATOM 304 O GLU A 20 8.450 1.691 1.912 1.00 0.00 O ATOM 305 CB GLU A 20 5.366 2.730 2.525 1.00 0.00 C ATOM 306 CG GLU A 20 5.919 4.159 2.621 1.00 0.00 C ATOM 307 CD GLU A 20 7.331 4.124 3.207 1.00 0.00 C ATOM 308 OE1 GLU A 20 7.460 3.778 4.370 1.00 0.00 O ATOM 309 OE2 GLU A 20 8.260 4.441 2.482 1.00 0.00 O ATOM 0 H GLU A 20 4.279 0.844 1.343 1.00 0.00 H new ATOM 0 HA GLU A 20 6.438 2.619 0.655 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.301 2.761 2.297 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.472 2.228 3.487 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.935 4.621 1.634 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.269 4.770 3.248 1.00 0.00 H new ATOM 316 N ARG A 21 7.123 0.119 2.676 1.00 0.00 N ATOM 317 CA ARG A 21 8.262 -0.624 3.278 1.00 0.00 C ATOM 318 C ARG A 21 8.934 -1.485 2.201 1.00 0.00 C ATOM 319 O ARG A 21 10.095 -1.824 2.302 1.00 0.00 O ATOM 320 CB ARG A 21 7.738 -1.521 4.405 1.00 0.00 C ATOM 321 CG ARG A 21 7.213 -0.664 5.584 1.00 0.00 C ATOM 322 CD ARG A 21 5.704 -0.426 5.445 1.00 0.00 C ATOM 323 NE ARG A 21 4.974 -1.633 5.948 1.00 0.00 N ATOM 324 CZ ARG A 21 3.871 -1.520 6.653 1.00 0.00 C ATOM 325 NH1 ARG A 21 3.369 -0.345 6.928 1.00 0.00 N ATOM 326 NH2 ARG A 21 3.267 -2.594 7.080 1.00 0.00 N ATOM 0 H ARG A 21 6.207 -0.310 2.810 1.00 0.00 H new ATOM 0 HA ARG A 21 8.990 0.079 3.682 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.939 -2.159 4.028 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.534 -2.179 4.753 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.422 -1.167 6.528 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.737 0.291 5.608 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.408 0.457 6.012 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.447 -0.237 4.403 1.00 0.00 H new ATOM 0 HE ARG A 21 5.341 -2.562 5.739 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.834 0.499 6.594 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.512 -0.272 7.476 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.651 -3.514 6.866 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.410 -2.514 7.628 1.00 0.00 H new ATOM 340 N LEU A 22 8.214 -1.836 1.167 1.00 0.00 N ATOM 341 CA LEU A 22 8.821 -2.666 0.085 1.00 0.00 C ATOM 342 C LEU A 22 9.685 -1.781 -0.811 1.00 0.00 C ATOM 343 O LEU A 22 10.843 -2.060 -1.046 1.00 0.00 O ATOM 344 CB LEU A 22 7.720 -3.307 -0.760 1.00 0.00 C ATOM 345 CG LEU A 22 6.677 -3.988 0.126 1.00 0.00 C ATOM 346 CD1 LEU A 22 5.853 -4.953 -0.719 1.00 0.00 C ATOM 347 CD2 LEU A 22 7.346 -4.771 1.264 1.00 0.00 C ATOM 0 H LEU A 22 7.236 -1.585 1.026 1.00 0.00 H new ATOM 0 HA LEU A 22 9.433 -3.447 0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.239 -2.546 -1.375 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.157 -4.038 -1.440 1.00 0.00 H new ATOM 0 HG LEU A 22 6.039 -3.218 0.559 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.108 -5.441 -0.091 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.352 -4.403 -1.516 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.509 -5.706 -1.155 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.581 -5.245 1.878 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.000 -5.536 0.844 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.934 -4.089 1.879 1.00 0.00 H new ATOM 359 N CYS A 23 9.126 -0.713 -1.315 1.00 0.00 N ATOM 360 CA CYS A 23 9.907 0.199 -2.200 1.00 0.00 C ATOM 361 C CYS A 23 11.279 0.465 -1.575 1.00 0.00 C ATOM 362 O CYS A 23 12.240 0.759 -2.258 1.00 0.00 O ATOM 363 CB CYS A 23 9.149 1.518 -2.351 1.00 0.00 C ATOM 364 SG CYS A 23 8.739 2.174 -0.716 1.00 0.00 S ATOM 0 H CYS A 23 8.159 -0.432 -1.151 1.00 0.00 H new ATOM 0 HA CYS A 23 10.041 -0.262 -3.179 1.00 0.00 H new ATOM 0 HB2 CYS A 23 9.756 2.237 -2.900 1.00 0.00 H new ATOM 0 HB3 CYS A 23 8.239 1.362 -2.930 1.00 0.00 H new ATOM 0 HG CYS A 23 9.032 1.291 0.192 1.00 0.00 H new ATOM 370 N GLN A 24 11.375 0.354 -0.282 1.00 0.00 N ATOM 371 CA GLN A 24 12.676 0.586 0.394 1.00 0.00 C ATOM 372 C GLN A 24 13.545 -0.667 0.241 1.00 0.00 C ATOM 373 O GLN A 24 14.755 -0.598 0.192 1.00 0.00 O ATOM 374 CB GLN A 24 12.413 0.859 1.878 1.00 0.00 C ATOM 375 CG GLN A 24 11.963 2.310 2.068 1.00 0.00 C ATOM 376 CD GLN A 24 11.357 2.479 3.462 1.00 0.00 C ATOM 377 OE1 GLN A 24 11.001 1.511 4.103 1.00 0.00 O ATOM 378 NE2 GLN A 24 11.224 3.677 3.962 1.00 0.00 N ATOM 0 H GLN A 24 10.603 0.111 0.338 1.00 0.00 H new ATOM 0 HA GLN A 24 13.191 1.438 -0.049 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.647 0.179 2.252 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.317 0.670 2.457 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.811 2.984 1.945 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.230 2.577 1.307 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.523 4.490 3.424 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.821 3.800 4.891 1.00 0.00 H new ATOM 387 N HIS A 25 12.927 -1.815 0.169 1.00 0.00 N ATOM 388 CA HIS A 25 13.699 -3.084 0.013 1.00 0.00 C ATOM 389 C HIS A 25 13.749 -3.468 -1.465 1.00 0.00 C ATOM 390 O HIS A 25 14.792 -3.507 -2.087 1.00 0.00 O ATOM 391 CB HIS A 25 12.988 -4.199 0.795 1.00 0.00 C ATOM 392 CG HIS A 25 13.952 -5.320 1.081 1.00 0.00 C ATOM 393 ND1 HIS A 25 13.645 -6.647 0.810 1.00 0.00 N ATOM 394 CD2 HIS A 25 15.221 -5.328 1.607 1.00 0.00 C ATOM 395 CE1 HIS A 25 14.709 -7.391 1.170 1.00 0.00 C ATOM 396 NE2 HIS A 25 15.692 -6.635 1.660 1.00 0.00 N ATOM 0 H HIS A 25 11.914 -1.930 0.212 1.00 0.00 H new ATOM 0 HA HIS A 25 14.712 -2.948 0.392 1.00 0.00 H new ATOM 0 HB2 HIS A 25 12.590 -3.803 1.729 1.00 0.00 H new ATOM 0 HB3 HIS A 25 12.141 -4.574 0.221 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.768 -4.454 1.929 1.00 0.00 H new ATOM 0 HE1 HIS A 25 14.759 -8.466 1.074 1.00 0.00 H new ATOM 0 HE2 HIS A 25 16.600 -6.950 2.002 1.00 0.00 H new ATOM 405 N TYR A 26 12.609 -3.774 -2.010 1.00 0.00 N ATOM 406 CA TYR A 26 12.522 -4.191 -3.437 1.00 0.00 C ATOM 407 C TYR A 26 13.418 -3.314 -4.325 1.00 0.00 C ATOM 408 O TYR A 26 14.412 -3.779 -4.849 1.00 0.00 O ATOM 409 CB TYR A 26 11.058 -4.079 -3.896 1.00 0.00 C ATOM 410 CG TYR A 26 10.291 -5.327 -3.497 1.00 0.00 C ATOM 411 CD1 TYR A 26 10.087 -5.619 -2.142 1.00 0.00 C ATOM 412 CD2 TYR A 26 9.785 -6.190 -4.480 1.00 0.00 C ATOM 413 CE1 TYR A 26 9.381 -6.770 -1.771 1.00 0.00 C ATOM 414 CE2 TYR A 26 9.080 -7.340 -4.108 1.00 0.00 C ATOM 415 CZ TYR A 26 8.878 -7.630 -2.754 1.00 0.00 C ATOM 416 OH TYR A 26 8.182 -8.764 -2.387 1.00 0.00 O ATOM 0 H TYR A 26 11.715 -3.753 -1.519 1.00 0.00 H new ATOM 0 HA TYR A 26 12.868 -5.221 -3.528 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.595 -3.199 -3.449 1.00 0.00 H new ATOM 0 HB3 TYR A 26 11.016 -3.947 -4.977 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.475 -4.956 -1.383 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.940 -5.967 -5.525 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.225 -6.994 -0.726 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.692 -8.004 -4.866 1.00 0.00 H new ATOM 0 HH TYR A 26 7.901 -9.250 -3.190 1.00 0.00 H new ATOM 426 N ILE A 27 13.070 -2.063 -4.528 1.00 0.00 N ATOM 427 CA ILE A 27 13.897 -1.185 -5.413 1.00 0.00 C ATOM 428 C ILE A 27 14.817 -0.291 -4.575 1.00 0.00 C ATOM 429 O ILE A 27 15.968 -0.092 -4.914 1.00 0.00 O ATOM 430 CB ILE A 27 12.962 -0.327 -6.270 1.00 0.00 C ATOM 431 CG1 ILE A 27 13.771 0.383 -7.352 1.00 0.00 C ATOM 432 CG2 ILE A 27 12.252 0.694 -5.403 1.00 0.00 C ATOM 433 CD1 ILE A 27 12.818 1.077 -8.324 1.00 0.00 C ATOM 0 H ILE A 27 12.250 -1.615 -4.119 1.00 0.00 H new ATOM 0 HA ILE A 27 14.523 -1.804 -6.056 1.00 0.00 H new ATOM 0 HB ILE A 27 12.216 -0.969 -6.739 1.00 0.00 H new ATOM 0 HG12 ILE A 27 14.442 1.113 -6.900 1.00 0.00 H new ATOM 0 HG13 ILE A 27 14.394 -0.335 -7.886 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.590 1.299 -6.022 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.667 0.180 -4.640 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.988 1.338 -4.922 1.00 0.00 H new ATOM 0 HD11 ILE A 27 13.394 1.585 -9.098 1.00 0.00 H new ATOM 0 HD12 ILE A 27 12.165 0.336 -8.785 1.00 0.00 H new ATOM 0 HD13 ILE A 27 12.214 1.806 -7.784 1.00 0.00 H new ATOM 445 N GLY A 28 14.325 0.252 -3.486 1.00 0.00 N ATOM 446 CA GLY A 28 15.173 1.140 -2.619 1.00 0.00 C ATOM 447 C GLY A 28 14.489 2.497 -2.465 1.00 0.00 C ATOM 448 O GLY A 28 14.414 3.052 -1.387 1.00 0.00 O ATOM 0 H GLY A 28 13.369 0.119 -3.157 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.319 0.681 -1.641 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.160 1.266 -3.063 1.00 0.00 H new ATOM 452 N TRP A 29 13.988 3.023 -3.548 1.00 0.00 N ATOM 453 CA TRP A 29 13.289 4.348 -3.521 1.00 0.00 C ATOM 454 C TRP A 29 11.844 4.142 -3.987 1.00 0.00 C ATOM 455 O TRP A 29 11.437 3.035 -4.254 1.00 0.00 O ATOM 456 CB TRP A 29 14.012 5.315 -4.470 1.00 0.00 C ATOM 457 CG TRP A 29 13.869 4.828 -5.875 1.00 0.00 C ATOM 458 CD1 TRP A 29 14.423 3.698 -6.358 1.00 0.00 C ATOM 459 CD2 TRP A 29 13.138 5.432 -6.980 1.00 0.00 C ATOM 460 NE1 TRP A 29 14.055 3.551 -7.683 1.00 0.00 N ATOM 461 CE2 TRP A 29 13.270 4.596 -8.114 1.00 0.00 C ATOM 462 CE3 TRP A 29 12.375 6.605 -7.108 1.00 0.00 C ATOM 463 CZ2 TRP A 29 12.667 4.911 -9.329 1.00 0.00 C ATOM 464 CZ3 TRP A 29 11.766 6.927 -8.333 1.00 0.00 C ATOM 465 CH2 TRP A 29 11.912 6.080 -9.442 1.00 0.00 C ATOM 0 H TRP A 29 14.032 2.586 -4.469 1.00 0.00 H new ATOM 0 HA TRP A 29 13.295 4.765 -2.514 1.00 0.00 H new ATOM 0 HB2 TRP A 29 13.593 6.317 -4.376 1.00 0.00 H new ATOM 0 HB3 TRP A 29 15.066 5.385 -4.203 1.00 0.00 H new ATOM 0 HD1 TRP A 29 15.051 3.019 -5.801 1.00 0.00 H new ATOM 0 HE1 TRP A 29 14.332 2.764 -8.270 1.00 0.00 H new ATOM 0 HE3 TRP A 29 12.256 7.263 -6.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 12.783 4.255 -10.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.182 7.831 -8.421 1.00 0.00 H new ATOM 0 HH2 TRP A 29 11.441 6.332 -10.381 1.00 0.00 H new ATOM 476 N CYS A 30 11.068 5.188 -4.089 1.00 0.00 N ATOM 477 CA CYS A 30 9.652 5.031 -4.537 1.00 0.00 C ATOM 478 C CYS A 30 9.618 4.885 -6.073 1.00 0.00 C ATOM 479 O CYS A 30 9.950 5.815 -6.776 1.00 0.00 O ATOM 480 CB CYS A 30 8.870 6.284 -4.131 1.00 0.00 C ATOM 481 SG CYS A 30 9.892 7.751 -4.413 1.00 0.00 S ATOM 0 H CYS A 30 11.353 6.145 -3.882 1.00 0.00 H new ATOM 0 HA CYS A 30 9.209 4.147 -4.078 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.948 6.353 -4.709 1.00 0.00 H new ATOM 0 HB3 CYS A 30 8.584 6.223 -3.081 1.00 0.00 H new ATOM 0 HG CYS A 30 9.152 8.713 -4.879 1.00 0.00 H new ATOM 487 N PRO A 31 9.225 3.746 -6.612 1.00 0.00 N ATOM 488 CA PRO A 31 9.190 3.560 -8.089 1.00 0.00 C ATOM 489 C PRO A 31 7.970 4.242 -8.725 1.00 0.00 C ATOM 490 O PRO A 31 8.014 4.687 -9.855 1.00 0.00 O ATOM 491 CB PRO A 31 9.132 2.039 -8.279 1.00 0.00 C ATOM 492 CG PRO A 31 8.545 1.488 -7.011 1.00 0.00 C ATOM 493 CD PRO A 31 8.769 2.534 -5.902 1.00 0.00 C ATOM 0 HA PRO A 31 10.055 4.012 -8.574 1.00 0.00 H new ATOM 0 HB2 PRO A 31 8.518 1.776 -9.140 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.126 1.630 -8.459 1.00 0.00 H new ATOM 0 HG2 PRO A 31 7.481 1.286 -7.138 1.00 0.00 H new ATOM 0 HG3 PRO A 31 9.020 0.543 -6.748 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.851 2.723 -5.346 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.513 2.194 -5.182 1.00 0.00 H new ATOM 501 N PHE A 32 6.882 4.318 -8.006 1.00 0.00 N ATOM 502 CA PHE A 32 5.661 4.957 -8.555 1.00 0.00 C ATOM 503 C PHE A 32 5.742 6.470 -8.344 1.00 0.00 C ATOM 504 O PHE A 32 5.930 7.227 -9.277 1.00 0.00 O ATOM 505 CB PHE A 32 4.437 4.393 -7.828 1.00 0.00 C ATOM 506 CG PHE A 32 4.104 3.023 -8.375 1.00 0.00 C ATOM 507 CD1 PHE A 32 3.390 2.903 -9.574 1.00 0.00 C ATOM 508 CD2 PHE A 32 4.506 1.874 -7.683 1.00 0.00 C ATOM 509 CE1 PHE A 32 3.082 1.635 -10.081 1.00 0.00 C ATOM 510 CE2 PHE A 32 4.197 0.606 -8.189 1.00 0.00 C ATOM 511 CZ PHE A 32 3.485 0.486 -9.388 1.00 0.00 C ATOM 0 H PHE A 32 6.791 3.961 -7.055 1.00 0.00 H new ATOM 0 HA PHE A 32 5.578 4.751 -9.622 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.635 4.329 -6.758 1.00 0.00 H new ATOM 0 HB3 PHE A 32 3.586 5.062 -7.955 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.077 3.789 -10.107 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.055 1.966 -6.758 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.533 1.542 -11.007 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.508 -0.279 -7.654 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.246 -0.492 -9.779 1.00 0.00 H new ATOM 521 N TRP A 33 5.606 6.921 -7.124 1.00 0.00 N ATOM 522 CA TRP A 33 5.677 8.386 -6.849 1.00 0.00 C ATOM 523 C TRP A 33 7.120 8.769 -6.510 1.00 0.00 C ATOM 524 O TRP A 33 7.356 9.172 -5.383 1.00 0.00 O ATOM 525 CB TRP A 33 4.760 8.725 -5.670 1.00 0.00 C ATOM 526 CG TRP A 33 4.871 7.667 -4.622 1.00 0.00 C ATOM 527 CD1 TRP A 33 5.709 7.707 -3.560 1.00 0.00 C ATOM 528 CD2 TRP A 33 4.135 6.417 -4.514 1.00 0.00 C ATOM 529 NE1 TRP A 33 5.531 6.559 -2.807 1.00 0.00 N ATOM 530 CE2 TRP A 33 4.573 5.733 -3.357 1.00 0.00 C ATOM 531 CE3 TRP A 33 3.138 5.816 -5.302 1.00 0.00 C ATOM 532 CZ2 TRP A 33 4.045 4.498 -2.993 1.00 0.00 C ATOM 533 CZ3 TRP A 33 2.603 4.569 -4.941 1.00 0.00 C ATOM 534 CH2 TRP A 33 3.056 3.909 -3.789 1.00 0.00 C ATOM 535 OXT TRP A 33 7.965 8.653 -7.384 1.00 0.00 O ATOM 0 H TRP A 33 5.448 6.335 -6.304 1.00 0.00 H new ATOM 0 HA TRP A 33 5.354 8.942 -7.729 1.00 0.00 H new ATOM 0 HB2 TRP A 33 5.033 9.694 -5.252 1.00 0.00 H new ATOM 0 HB3 TRP A 33 3.728 8.805 -6.011 1.00 0.00 H new ATOM 0 HD1 TRP A 33 6.403 8.504 -3.337 1.00 0.00 H new ATOM 0 HE1 TRP A 33 6.045 6.350 -1.951 1.00 0.00 H new ATOM 0 HE3 TRP A 33 2.781 6.316 -6.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 4.396 3.998 -2.103 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 1.838 4.115 -5.554 1.00 0.00 H new ATOM 0 HH2 TRP A 33 2.643 2.949 -3.517 1.00 0.00 H new TER 546 TRP A 33