USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=7 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= -0.117 X(o=-0.12,f=-0.12) USER MOD Single : A 1 ASN N :NH3+ -153:sc= 0.00442 (180deg=-0.477) 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= -0.838 X(o=-0.84,f=-0.87) USER MOD Single : A 15 GLN :FLIP amide:sc= -1.28 F(o=-3.1!,f=-1.3) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 35:sc= 0.307 USER MOD Single : A 23 CYS SG : rot 163:sc= -4.26! USER MOD Single : A 24 GLN : amide:sc= -0.0282 X(o=-0.028,f=-0.005) USER MOD Single : A 25 HIS : no HD1:sc=-0.00444 X(o=-0.0044,f=-0.18) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 145:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -24.025 -3.534 1.434 1.00 0.00 N ATOM 2 CA ASN A 1 -24.840 -3.490 2.681 1.00 0.00 C ATOM 3 C ASN A 1 -24.215 -2.500 3.666 1.00 0.00 C ATOM 4 O ASN A 1 -23.709 -1.463 3.283 1.00 0.00 O ATOM 5 CB ASN A 1 -24.881 -4.884 3.314 1.00 0.00 C ATOM 6 CG ASN A 1 -25.140 -5.933 2.231 1.00 0.00 C ATOM 7 OD1 ASN A 1 -26.177 -5.926 1.598 1.00 0.00 O ATOM 8 ND2 ASN A 1 -24.234 -6.841 1.989 1.00 0.00 N ATOM 0 H1 ASN A 1 -24.630 -3.807 0.633 1.00 0.00 H new ATOM 0 H2 ASN A 1 -23.615 -2.595 1.254 1.00 0.00 H new ATOM 0 H3 ASN A 1 -23.260 -4.230 1.543 1.00 0.00 H new ATOM 0 HA ASN A 1 -25.854 -3.170 2.440 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -23.938 -5.093 3.819 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -25.664 -4.928 4.071 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -24.397 -7.544 1.269 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -23.363 -6.847 2.520 1.00 0.00 H new ATOM 17 N GLU A 2 -24.243 -2.813 4.933 1.00 0.00 N ATOM 18 CA GLU A 2 -23.649 -1.893 5.942 1.00 0.00 C ATOM 19 C GLU A 2 -22.197 -1.600 5.563 1.00 0.00 C ATOM 20 O GLU A 2 -21.768 -0.463 5.526 1.00 0.00 O ATOM 21 CB GLU A 2 -23.694 -2.556 7.323 1.00 0.00 C ATOM 22 CG GLU A 2 -23.233 -1.562 8.393 1.00 0.00 C ATOM 23 CD GLU A 2 -24.260 -0.436 8.519 1.00 0.00 C ATOM 24 OE1 GLU A 2 -25.290 -0.667 9.130 1.00 0.00 O ATOM 25 OE2 GLU A 2 -23.999 0.639 8.004 1.00 0.00 O ATOM 0 H GLU A 2 -24.652 -3.667 5.312 1.00 0.00 H new ATOM 0 HA GLU A 2 -24.214 -0.962 5.968 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -24.707 -2.894 7.541 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -23.054 -3.438 7.334 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -23.115 -2.070 9.350 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -22.258 -1.152 8.128 1.00 0.00 H new ATOM 32 N LEU A 3 -21.440 -2.621 5.287 1.00 0.00 N ATOM 33 CA LEU A 3 -20.011 -2.418 4.914 1.00 0.00 C ATOM 34 C LEU A 3 -19.879 -1.289 3.903 1.00 0.00 C ATOM 35 O LEU A 3 -20.782 -1.010 3.139 1.00 0.00 O ATOM 36 CB LEU A 3 -19.454 -3.683 4.263 1.00 0.00 C ATOM 37 CG LEU A 3 -19.737 -4.922 5.131 1.00 0.00 C ATOM 38 CD1 LEU A 3 -18.812 -6.052 4.691 1.00 0.00 C ATOM 39 CD2 LEU A 3 -19.477 -4.625 6.614 1.00 0.00 C ATOM 0 H LEU A 3 -21.749 -3.593 5.303 1.00 0.00 H new ATOM 0 HA LEU A 3 -19.462 -2.178 5.824 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -19.900 -3.816 3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -18.379 -3.577 4.114 1.00 0.00 H new ATOM 0 HG LEU A 3 -20.783 -5.203 5.007 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.003 -6.936 5.299 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -18.997 -6.286 3.643 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -17.774 -5.743 4.817 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -19.684 -5.517 7.205 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.435 -4.334 6.750 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -20.126 -3.813 6.942 1.00 0.00 H new ATOM 51 N ASP A 4 -18.740 -0.667 3.865 1.00 0.00 N ATOM 52 CA ASP A 4 -18.522 0.405 2.881 1.00 0.00 C ATOM 53 C ASP A 4 -18.308 -0.249 1.529 1.00 0.00 C ATOM 54 O ASP A 4 -18.248 -1.457 1.419 1.00 0.00 O ATOM 55 CB ASP A 4 -17.292 1.208 3.270 1.00 0.00 C ATOM 56 CG ASP A 4 -17.628 2.135 4.438 1.00 0.00 C ATOM 57 OD1 ASP A 4 -18.502 1.782 5.213 1.00 0.00 O ATOM 58 OD2 ASP A 4 -17.007 3.179 4.538 1.00 0.00 O ATOM 0 H ASP A 4 -17.949 -0.861 4.480 1.00 0.00 H new ATOM 0 HA ASP A 4 -19.378 1.079 2.845 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.481 0.536 3.549 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -16.943 1.792 2.418 1.00 0.00 H new ATOM 63 N VAL A 5 -18.218 0.533 0.498 1.00 0.00 N ATOM 64 CA VAL A 5 -18.038 -0.036 -0.864 1.00 0.00 C ATOM 65 C VAL A 5 -16.558 -0.031 -1.258 1.00 0.00 C ATOM 66 O VAL A 5 -16.015 -1.065 -1.597 1.00 0.00 O ATOM 67 CB VAL A 5 -18.925 0.773 -1.825 1.00 0.00 C ATOM 68 CG1 VAL A 5 -18.339 0.789 -3.248 1.00 0.00 C ATOM 69 CG2 VAL A 5 -20.324 0.142 -1.818 1.00 0.00 C ATOM 0 H VAL A 5 -18.261 1.551 0.538 1.00 0.00 H new ATOM 0 HA VAL A 5 -18.346 -1.081 -0.903 1.00 0.00 H new ATOM 0 HB VAL A 5 -18.977 1.810 -1.495 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -18.989 1.369 -3.903 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -17.348 1.241 -3.228 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -18.264 -0.232 -3.622 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -20.977 0.696 -2.492 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -20.257 -0.895 -2.148 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -20.733 0.175 -0.808 1.00 0.00 H new ATOM 79 N PRO A 6 -15.888 1.085 -1.204 1.00 0.00 N ATOM 80 CA PRO A 6 -14.452 1.139 -1.550 1.00 0.00 C ATOM 81 C PRO A 6 -13.629 0.709 -0.357 1.00 0.00 C ATOM 82 O PRO A 6 -12.484 1.047 -0.206 1.00 0.00 O ATOM 83 CB PRO A 6 -14.260 2.607 -1.880 1.00 0.00 C ATOM 84 CG PRO A 6 -15.129 3.292 -0.894 1.00 0.00 C ATOM 85 CD PRO A 6 -16.381 2.420 -0.812 1.00 0.00 C ATOM 0 HA PRO A 6 -14.148 0.484 -2.366 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -13.218 2.910 -1.777 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -14.558 2.832 -2.904 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -14.639 3.374 0.076 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -15.372 4.305 -1.216 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -16.803 2.414 0.193 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -17.163 2.774 -1.484 1.00 0.00 H new ATOM 93 N GLU A 7 -14.232 -0.050 0.497 1.00 0.00 N ATOM 94 CA GLU A 7 -13.526 -0.526 1.703 1.00 0.00 C ATOM 95 C GLU A 7 -12.158 -1.072 1.308 1.00 0.00 C ATOM 96 O GLU A 7 -11.185 -0.874 2.006 1.00 0.00 O ATOM 97 CB GLU A 7 -14.374 -1.618 2.379 1.00 0.00 C ATOM 98 CG GLU A 7 -14.170 -1.573 3.891 1.00 0.00 C ATOM 99 CD GLU A 7 -14.690 -2.867 4.520 1.00 0.00 C ATOM 100 OE1 GLU A 7 -15.525 -3.508 3.903 1.00 0.00 O ATOM 101 OE2 GLU A 7 -14.243 -3.198 5.606 1.00 0.00 O ATOM 0 H GLU A 7 -15.198 -0.366 0.410 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.380 0.295 2.405 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.428 -1.472 2.141 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.093 -2.599 1.995 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.112 -1.445 4.121 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.694 -0.716 4.313 1.00 0.00 H new ATOM 108 N GLN A 8 -12.069 -1.738 0.185 1.00 0.00 N ATOM 109 CA GLN A 8 -10.748 -2.271 -0.251 1.00 0.00 C ATOM 110 C GLN A 8 -9.716 -1.154 -0.100 1.00 0.00 C ATOM 111 O GLN A 8 -8.619 -1.356 0.360 1.00 0.00 O ATOM 112 CB GLN A 8 -10.832 -2.717 -1.715 1.00 0.00 C ATOM 113 CG GLN A 8 -12.170 -3.422 -1.962 1.00 0.00 C ATOM 114 CD GLN A 8 -12.075 -4.283 -3.223 1.00 0.00 C ATOM 115 OE1 GLN A 8 -12.355 -3.822 -4.313 1.00 0.00 O ATOM 116 NE2 GLN A 8 -11.685 -5.523 -3.118 1.00 0.00 N ATOM 0 H GLN A 8 -12.849 -1.934 -0.443 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.461 -3.130 0.356 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.737 -1.854 -2.374 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.007 -3.389 -1.949 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.428 -4.043 -1.105 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -12.965 -2.685 -2.073 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -11.451 -5.908 -2.203 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -11.614 -6.108 -3.951 1.00 0.00 H new ATOM 125 N VAL A 9 -10.100 0.036 -0.458 1.00 0.00 N ATOM 126 CA VAL A 9 -9.203 1.208 -0.317 1.00 0.00 C ATOM 127 C VAL A 9 -8.698 1.269 1.118 1.00 0.00 C ATOM 128 O VAL A 9 -7.553 1.006 1.410 1.00 0.00 O ATOM 129 CB VAL A 9 -10.013 2.476 -0.582 1.00 0.00 C ATOM 130 CG1 VAL A 9 -9.130 3.701 -0.367 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.561 2.451 -2.008 1.00 0.00 C ATOM 0 H VAL A 9 -11.017 0.248 -0.850 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.370 1.126 -1.015 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.853 2.524 0.111 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.709 4.605 -0.556 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.766 3.712 0.661 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.282 3.663 -1.051 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.138 3.357 -2.192 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.733 2.398 -2.715 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.204 1.580 -2.136 1.00 0.00 H new ATOM 141 N ASP A 10 -9.565 1.607 2.020 1.00 0.00 N ATOM 142 CA ASP A 10 -9.169 1.691 3.449 1.00 0.00 C ATOM 143 C ASP A 10 -8.355 0.457 3.819 1.00 0.00 C ATOM 144 O ASP A 10 -7.415 0.536 4.573 1.00 0.00 O ATOM 145 CB ASP A 10 -10.436 1.771 4.288 1.00 0.00 C ATOM 146 CG ASP A 10 -10.083 1.732 5.776 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.621 2.740 6.282 1.00 0.00 O ATOM 148 OD2 ASP A 10 -10.283 0.693 6.383 1.00 0.00 O ATOM 0 H ASP A 10 -10.542 1.831 1.829 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.556 2.574 3.631 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.977 2.689 4.058 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.098 0.941 4.041 1.00 0.00 H new ATOM 153 N LYS A 11 -8.685 -0.674 3.261 1.00 0.00 N ATOM 154 CA LYS A 11 -7.896 -1.903 3.555 1.00 0.00 C ATOM 155 C LYS A 11 -6.570 -1.802 2.812 1.00 0.00 C ATOM 156 O LYS A 11 -5.522 -2.117 3.334 1.00 0.00 O ATOM 157 CB LYS A 11 -8.633 -3.142 3.056 1.00 0.00 C ATOM 158 CG LYS A 11 -9.950 -3.313 3.809 1.00 0.00 C ATOM 159 CD LYS A 11 -10.583 -4.655 3.423 1.00 0.00 C ATOM 160 CE LYS A 11 -12.050 -4.668 3.854 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.631 -6.022 3.618 1.00 0.00 N ATOM 0 H LYS A 11 -9.465 -0.801 2.616 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.745 -1.987 4.631 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.826 -3.053 1.987 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.009 -4.025 3.195 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.775 -3.276 4.884 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.629 -2.495 3.568 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.508 -4.809 2.347 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.045 -5.474 3.901 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.132 -4.405 4.909 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.610 -3.919 3.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.629 -6.028 3.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.567 -6.256 2.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.103 -6.727 4.171 1.00 0.00 H new ATOM 175 N LEU A 12 -6.612 -1.349 1.592 1.00 0.00 N ATOM 176 CA LEU A 12 -5.368 -1.204 0.809 1.00 0.00 C ATOM 177 C LEU A 12 -4.427 -0.331 1.617 1.00 0.00 C ATOM 178 O LEU A 12 -3.331 -0.722 1.952 1.00 0.00 O ATOM 179 CB LEU A 12 -5.700 -0.544 -0.513 1.00 0.00 C ATOM 180 CG LEU A 12 -6.448 -1.478 -1.517 1.00 0.00 C ATOM 181 CD1 LEU A 12 -5.669 -1.505 -2.820 1.00 0.00 C ATOM 182 CD2 LEU A 12 -6.599 -2.936 -1.048 1.00 0.00 C ATOM 0 H LEU A 12 -7.464 -1.072 1.105 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.902 -2.169 0.608 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.314 0.336 -0.324 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.777 -0.195 -0.976 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.452 -1.066 -1.617 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.177 -2.153 -3.534 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.606 -0.496 -3.227 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.664 -1.886 -2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.130 -3.509 -1.808 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.612 -3.371 -0.889 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.162 -2.962 -0.115 1.00 0.00 H new ATOM 194 N ILE A 13 -4.871 0.840 1.968 1.00 0.00 N ATOM 195 CA ILE A 13 -4.049 1.747 2.801 1.00 0.00 C ATOM 196 C ILE A 13 -3.295 0.927 3.866 1.00 0.00 C ATOM 197 O ILE A 13 -2.105 1.079 4.056 1.00 0.00 O ATOM 198 CB ILE A 13 -5.027 2.725 3.463 1.00 0.00 C ATOM 199 CG1 ILE A 13 -5.214 3.959 2.574 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.515 3.152 4.841 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.822 3.574 1.223 1.00 0.00 C ATOM 0 H ILE A 13 -5.785 1.211 1.707 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.306 2.282 2.210 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.986 2.222 3.589 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.861 4.679 3.076 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.253 4.448 2.418 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.224 3.846 5.293 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.410 2.274 5.478 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.547 3.641 4.734 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.944 4.468 0.611 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.161 2.873 0.713 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.794 3.107 1.381 1.00 0.00 H new ATOM 213 N GLN A 14 -3.987 0.062 4.557 1.00 0.00 N ATOM 214 CA GLN A 14 -3.317 -0.756 5.593 1.00 0.00 C ATOM 215 C GLN A 14 -2.170 -1.523 4.952 1.00 0.00 C ATOM 216 O GLN A 14 -1.053 -1.503 5.431 1.00 0.00 O ATOM 217 CB GLN A 14 -4.309 -1.743 6.201 1.00 0.00 C ATOM 218 CG GLN A 14 -5.514 -0.992 6.756 1.00 0.00 C ATOM 219 CD GLN A 14 -6.603 -1.991 7.151 1.00 0.00 C ATOM 220 OE1 GLN A 14 -6.309 -3.093 7.569 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.857 -1.651 7.036 1.00 0.00 N ATOM 0 H GLN A 14 -4.986 -0.109 4.445 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.937 -0.104 6.380 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.632 -2.459 5.445 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.827 -2.313 6.995 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.219 -0.399 7.622 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.898 -0.297 6.009 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -8.104 -0.726 6.685 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.590 -2.310 7.297 1.00 0.00 H new ATOM 230 N GLN A 15 -2.429 -2.205 3.867 1.00 0.00 N ATOM 231 CA GLN A 15 -1.337 -2.967 3.210 1.00 0.00 C ATOM 232 C GLN A 15 -0.450 -1.995 2.428 1.00 0.00 C ATOM 233 O GLN A 15 0.665 -2.307 2.083 1.00 0.00 O ATOM 234 CB GLN A 15 -1.923 -4.069 2.297 1.00 0.00 C ATOM 235 CG GLN A 15 -2.184 -3.558 0.868 1.00 0.00 C ATOM 236 CD GLN A 15 -3.232 -4.442 0.190 1.00 0.00 C ATOM 237 OE1 GLN A 15 -4.441 -4.486 0.678 1.00 0.00 O flip ATOM 238 NE2 GLN A 15 -2.948 -5.098 -0.794 1.00 0.00 N flip ATOM 0 H GLN A 15 -3.341 -2.265 3.414 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.726 -3.465 3.963 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.234 -4.913 2.260 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.855 -4.437 2.726 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.530 -2.525 0.898 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.258 -3.568 0.293 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.002 -5.063 -1.175 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.655 -5.683 -1.238 1.00 0.00 H new ATOM 247 N ALA A 16 -0.921 -0.806 2.170 1.00 0.00 N ATOM 248 CA ALA A 16 -0.071 0.169 1.432 1.00 0.00 C ATOM 249 C ALA A 16 1.125 0.528 2.312 1.00 0.00 C ATOM 250 O ALA A 16 2.229 0.697 1.836 1.00 0.00 O ATOM 251 CB ALA A 16 -0.886 1.424 1.121 1.00 0.00 C ATOM 0 H ALA A 16 -1.847 -0.470 2.435 1.00 0.00 H new ATOM 0 HA ALA A 16 0.276 -0.265 0.494 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.264 2.137 0.581 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.747 1.156 0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.230 1.875 2.052 1.00 0.00 H new ATOM 257 N THR A 17 0.922 0.630 3.599 1.00 0.00 N ATOM 258 CA THR A 17 2.053 0.953 4.495 1.00 0.00 C ATOM 259 C THR A 17 3.142 -0.115 4.306 1.00 0.00 C ATOM 260 O THR A 17 4.314 0.193 4.214 1.00 0.00 O ATOM 261 CB THR A 17 1.532 0.973 5.943 1.00 0.00 C ATOM 262 OG1 THR A 17 1.081 2.283 6.259 1.00 0.00 O ATOM 263 CG2 THR A 17 2.631 0.569 6.924 1.00 0.00 C ATOM 0 H THR A 17 0.021 0.503 4.061 1.00 0.00 H new ATOM 0 HA THR A 17 2.481 1.929 4.265 1.00 0.00 H new ATOM 0 HB THR A 17 0.712 0.260 6.027 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.746 2.301 7.180 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.238 0.591 7.940 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.975 -0.438 6.690 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.465 1.266 6.843 1.00 0.00 H new ATOM 271 N SER A 18 2.763 -1.367 4.241 1.00 0.00 N ATOM 272 CA SER A 18 3.779 -2.434 4.052 1.00 0.00 C ATOM 273 C SER A 18 4.480 -2.216 2.707 1.00 0.00 C ATOM 274 O SER A 18 5.693 -2.215 2.628 1.00 0.00 O ATOM 275 CB SER A 18 3.095 -3.809 4.090 1.00 0.00 C ATOM 276 OG SER A 18 1.786 -3.700 3.556 1.00 0.00 O ATOM 0 H SER A 18 1.798 -1.690 4.311 1.00 0.00 H new ATOM 0 HA SER A 18 4.519 -2.396 4.851 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.675 -4.532 3.516 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.052 -4.178 5.115 1.00 0.00 H new ATOM 0 HG SER A 18 1.782 -3.041 2.831 1.00 0.00 H new ATOM 282 N ILE A 19 3.730 -2.010 1.648 1.00 0.00 N ATOM 283 CA ILE A 19 4.345 -1.767 0.325 1.00 0.00 C ATOM 284 C ILE A 19 5.481 -0.742 0.488 1.00 0.00 C ATOM 285 O ILE A 19 6.535 -0.872 -0.102 1.00 0.00 O ATOM 286 CB ILE A 19 3.235 -1.233 -0.613 1.00 0.00 C ATOM 287 CG1 ILE A 19 2.532 -2.395 -1.340 1.00 0.00 C ATOM 288 CG2 ILE A 19 3.815 -0.271 -1.647 1.00 0.00 C ATOM 289 CD1 ILE A 19 1.554 -3.094 -0.402 1.00 0.00 C ATOM 0 H ILE A 19 2.710 -2.002 1.655 1.00 0.00 H new ATOM 0 HA ILE A 19 4.769 -2.677 -0.099 1.00 0.00 H new ATOM 0 HB ILE A 19 2.509 -0.701 0.003 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.001 -2.018 -2.214 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.273 -3.108 -1.701 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.017 0.091 -2.295 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.280 0.573 -1.138 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.562 -0.790 -2.247 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.065 -3.913 -0.930 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.094 -3.489 0.459 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.802 -2.381 -0.063 1.00 0.00 H new ATOM 301 N GLU A 20 5.274 0.264 1.294 1.00 0.00 N ATOM 302 CA GLU A 20 6.344 1.278 1.500 1.00 0.00 C ATOM 303 C GLU A 20 7.635 0.555 1.878 1.00 0.00 C ATOM 304 O GLU A 20 8.695 0.827 1.351 1.00 0.00 O ATOM 305 CB GLU A 20 5.933 2.226 2.634 1.00 0.00 C ATOM 306 CG GLU A 20 6.734 3.528 2.536 1.00 0.00 C ATOM 307 CD GLU A 20 6.177 4.388 1.400 1.00 0.00 C ATOM 308 OE1 GLU A 20 5.052 4.843 1.525 1.00 0.00 O ATOM 309 OE2 GLU A 20 6.884 4.575 0.424 1.00 0.00 O ATOM 0 H GLU A 20 4.413 0.426 1.816 1.00 0.00 H new ATOM 0 HA GLU A 20 6.496 1.855 0.588 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.866 2.439 2.574 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.109 1.751 3.599 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.679 4.073 3.479 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.786 3.307 2.356 1.00 0.00 H new ATOM 316 N ARG A 21 7.541 -0.370 2.788 1.00 0.00 N ATOM 317 CA ARG A 21 8.745 -1.127 3.214 1.00 0.00 C ATOM 318 C ARG A 21 9.209 -2.022 2.059 1.00 0.00 C ATOM 319 O ARG A 21 10.389 -2.214 1.847 1.00 0.00 O ATOM 320 CB ARG A 21 8.396 -1.995 4.432 1.00 0.00 C ATOM 321 CG ARG A 21 8.285 -1.136 5.713 1.00 0.00 C ATOM 322 CD ARG A 21 6.864 -0.583 5.868 1.00 0.00 C ATOM 323 NE ARG A 21 6.849 0.443 6.948 1.00 0.00 N ATOM 324 CZ ARG A 21 6.891 0.073 8.198 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.934 -1.196 8.499 1.00 0.00 N ATOM 326 NH2 ARG A 21 6.889 0.970 9.145 1.00 0.00 N ATOM 0 H ARG A 21 6.675 -0.635 3.258 1.00 0.00 H new ATOM 0 HA ARG A 21 9.543 -0.434 3.482 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.454 -2.514 4.255 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.160 -2.760 4.568 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.545 -1.737 6.584 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.999 -0.313 5.669 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.528 -0.144 4.929 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.172 -1.390 6.108 1.00 0.00 H new ATOM 0 HE ARG A 21 6.806 1.434 6.710 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.935 -1.896 7.757 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.967 -1.488 9.476 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.855 1.962 8.908 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.922 0.680 10.122 1.00 0.00 H new ATOM 340 N LEU A 22 8.288 -2.564 1.307 1.00 0.00 N ATOM 341 CA LEU A 22 8.679 -3.438 0.162 1.00 0.00 C ATOM 342 C LEU A 22 9.218 -2.573 -0.975 1.00 0.00 C ATOM 343 O LEU A 22 10.361 -2.687 -1.367 1.00 0.00 O ATOM 344 CB LEU A 22 7.457 -4.213 -0.334 1.00 0.00 C ATOM 345 CG LEU A 22 6.726 -4.870 0.834 1.00 0.00 C ATOM 346 CD1 LEU A 22 5.775 -5.935 0.295 1.00 0.00 C ATOM 347 CD2 LEU A 22 7.718 -5.534 1.801 1.00 0.00 C ATOM 0 H LEU A 22 7.284 -2.440 1.436 1.00 0.00 H new ATOM 0 HA LEU A 22 9.447 -4.138 0.489 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.781 -3.539 -0.860 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.768 -4.974 -1.049 1.00 0.00 H new ATOM 0 HG LEU A 22 6.174 -4.100 1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.250 -6.408 1.125 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.051 -5.471 -0.375 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.344 -6.688 -0.251 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.171 -5.994 2.624 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.287 -6.298 1.271 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.401 -4.781 2.195 1.00 0.00 H new ATOM 359 N CYS A 23 8.396 -1.708 -1.505 1.00 0.00 N ATOM 360 CA CYS A 23 8.841 -0.822 -2.620 1.00 0.00 C ATOM 361 C CYS A 23 10.232 -0.255 -2.312 1.00 0.00 C ATOM 362 O CYS A 23 11.155 -0.399 -3.089 1.00 0.00 O ATOM 363 CB CYS A 23 7.824 0.318 -2.772 1.00 0.00 C ATOM 364 SG CYS A 23 6.550 -0.167 -3.966 1.00 0.00 S ATOM 0 H CYS A 23 7.428 -1.576 -1.211 1.00 0.00 H new ATOM 0 HA CYS A 23 8.900 -1.389 -3.549 1.00 0.00 H new ATOM 0 HB2 CYS A 23 7.368 0.544 -1.808 1.00 0.00 H new ATOM 0 HB3 CYS A 23 8.326 1.226 -3.108 1.00 0.00 H new ATOM 0 HG CYS A 23 5.515 0.609 -3.836 1.00 0.00 H new ATOM 370 N GLN A 24 10.396 0.380 -1.184 1.00 0.00 N ATOM 371 CA GLN A 24 11.724 0.939 -0.835 1.00 0.00 C ATOM 372 C GLN A 24 12.786 -0.146 -1.034 1.00 0.00 C ATOM 373 O GLN A 24 13.958 0.133 -1.185 1.00 0.00 O ATOM 374 CB GLN A 24 11.702 1.389 0.627 1.00 0.00 C ATOM 375 CG GLN A 24 10.968 2.727 0.745 1.00 0.00 C ATOM 376 CD GLN A 24 10.973 3.189 2.204 1.00 0.00 C ATOM 377 OE1 GLN A 24 10.156 2.760 2.993 1.00 0.00 O ATOM 378 NE2 GLN A 24 11.867 4.055 2.597 1.00 0.00 N ATOM 0 H GLN A 24 9.664 0.534 -0.491 1.00 0.00 H new ATOM 0 HA GLN A 24 11.958 1.792 -1.472 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.207 0.637 1.241 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.721 1.488 1.002 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.450 3.474 0.115 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.943 2.623 0.389 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.554 4.416 1.934 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.879 4.371 3.567 1.00 0.00 H new ATOM 387 N HIS A 25 12.372 -1.386 -1.034 1.00 0.00 N ATOM 388 CA HIS A 25 13.331 -2.515 -1.226 1.00 0.00 C ATOM 389 C HIS A 25 13.338 -2.931 -2.701 1.00 0.00 C ATOM 390 O HIS A 25 14.329 -2.815 -3.394 1.00 0.00 O ATOM 391 CB HIS A 25 12.871 -3.704 -0.363 1.00 0.00 C ATOM 392 CG HIS A 25 14.050 -4.566 0.015 1.00 0.00 C ATOM 393 ND1 HIS A 25 14.865 -5.167 -0.936 1.00 0.00 N ATOM 394 CD2 HIS A 25 14.561 -4.937 1.235 1.00 0.00 C ATOM 395 CE1 HIS A 25 15.813 -5.859 -0.277 1.00 0.00 C ATOM 396 NE2 HIS A 25 15.671 -5.752 1.045 1.00 0.00 N ATOM 0 H HIS A 25 11.400 -1.668 -0.908 1.00 0.00 H new ATOM 0 HA HIS A 25 14.335 -2.206 -0.933 1.00 0.00 H new ATOM 0 HB2 HIS A 25 12.376 -3.339 0.537 1.00 0.00 H new ATOM 0 HB3 HIS A 25 12.139 -4.298 -0.911 1.00 0.00 H new ATOM 0 HD2 HIS A 25 14.162 -4.641 2.194 1.00 0.00 H new ATOM 0 HE1 HIS A 25 16.592 -6.430 -0.759 1.00 0.00 H new ATOM 0 HE2 HIS A 25 16.254 -6.178 1.765 1.00 0.00 H new ATOM 405 N TYR A 26 12.230 -3.442 -3.161 1.00 0.00 N ATOM 406 CA TYR A 26 12.130 -3.911 -4.573 1.00 0.00 C ATOM 407 C TYR A 26 12.597 -2.826 -5.553 1.00 0.00 C ATOM 408 O TYR A 26 13.631 -2.959 -6.178 1.00 0.00 O ATOM 409 CB TYR A 26 10.672 -4.278 -4.871 1.00 0.00 C ATOM 410 CG TYR A 26 10.339 -5.609 -4.235 1.00 0.00 C ATOM 411 CD1 TYR A 26 9.848 -5.656 -2.926 1.00 0.00 C ATOM 412 CD2 TYR A 26 10.525 -6.795 -4.957 1.00 0.00 C ATOM 413 CE1 TYR A 26 9.539 -6.888 -2.337 1.00 0.00 C ATOM 414 CE2 TYR A 26 10.216 -8.028 -4.368 1.00 0.00 C ATOM 415 CZ TYR A 26 9.724 -8.074 -3.058 1.00 0.00 C ATOM 416 OH TYR A 26 9.419 -9.289 -2.478 1.00 0.00 O ATOM 0 H TYR A 26 11.378 -3.556 -2.612 1.00 0.00 H new ATOM 0 HA TYR A 26 12.775 -4.781 -4.700 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.007 -3.505 -4.487 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.513 -4.329 -5.948 1.00 0.00 H new ATOM 0 HD1 TYR A 26 9.707 -4.741 -2.369 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.906 -6.759 -5.967 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.158 -6.924 -1.327 1.00 0.00 H new ATOM 0 HE2 TYR A 26 10.357 -8.943 -4.924 1.00 0.00 H new ATOM 0 HH TYR A 26 9.604 -10.011 -3.114 1.00 0.00 H new ATOM 426 N ILE A 27 11.848 -1.765 -5.720 1.00 0.00 N ATOM 427 CA ILE A 27 12.276 -0.712 -6.691 1.00 0.00 C ATOM 428 C ILE A 27 13.346 0.191 -6.062 1.00 0.00 C ATOM 429 O ILE A 27 14.180 0.746 -6.749 1.00 0.00 O ATOM 430 CB ILE A 27 11.066 0.128 -7.148 1.00 0.00 C ATOM 431 CG1 ILE A 27 11.531 1.095 -8.241 1.00 0.00 C ATOM 432 CG2 ILE A 27 10.459 0.901 -5.972 1.00 0.00 C ATOM 433 CD1 ILE A 27 10.329 1.794 -8.877 1.00 0.00 C ATOM 0 H ILE A 27 10.970 -1.583 -5.233 1.00 0.00 H new ATOM 0 HA ILE A 27 12.704 -1.203 -7.565 1.00 0.00 H new ATOM 0 HB ILE A 27 10.292 -0.533 -7.539 1.00 0.00 H new ATOM 0 HG12 ILE A 27 12.209 1.836 -7.817 1.00 0.00 H new ATOM 0 HG13 ILE A 27 12.090 0.552 -9.003 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.608 1.485 -6.321 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.128 0.199 -5.207 1.00 0.00 H new ATOM 0 HG23 ILE A 27 11.209 1.570 -5.550 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.674 2.478 -9.652 1.00 0.00 H new ATOM 0 HD12 ILE A 27 9.667 1.049 -9.319 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.788 2.353 -8.114 1.00 0.00 H new ATOM 445 N GLY A 28 13.314 0.352 -4.758 1.00 0.00 N ATOM 446 CA GLY A 28 14.311 1.232 -4.063 1.00 0.00 C ATOM 447 C GLY A 28 13.575 2.416 -3.429 1.00 0.00 C ATOM 448 O GLY A 28 13.870 2.830 -2.325 1.00 0.00 O ATOM 0 H GLY A 28 12.634 -0.092 -4.141 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.843 0.667 -3.298 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.057 1.589 -4.773 1.00 0.00 H new ATOM 452 N TRP A 29 12.614 2.960 -4.132 1.00 0.00 N ATOM 453 CA TRP A 29 11.826 4.121 -3.617 1.00 0.00 C ATOM 454 C TRP A 29 10.330 3.807 -3.775 1.00 0.00 C ATOM 455 O TRP A 29 9.947 2.676 -3.983 1.00 0.00 O ATOM 456 CB TRP A 29 12.195 5.364 -4.440 1.00 0.00 C ATOM 457 CG TRP A 29 11.718 5.189 -5.846 1.00 0.00 C ATOM 458 CD1 TRP A 29 12.154 4.230 -6.689 1.00 0.00 C ATOM 459 CD2 TRP A 29 10.733 5.968 -6.587 1.00 0.00 C ATOM 460 NE1 TRP A 29 11.473 4.342 -7.887 1.00 0.00 N ATOM 461 CE2 TRP A 29 10.593 5.401 -7.877 1.00 0.00 C ATOM 462 CE3 TRP A 29 9.947 7.089 -6.269 1.00 0.00 C ATOM 463 CZ2 TRP A 29 9.708 5.924 -8.815 1.00 0.00 C ATOM 464 CZ3 TRP A 29 9.053 7.622 -7.216 1.00 0.00 C ATOM 465 CH2 TRP A 29 8.934 7.037 -8.487 1.00 0.00 C ATOM 0 H TRP A 29 12.337 2.641 -5.061 1.00 0.00 H new ATOM 0 HA TRP A 29 12.046 4.305 -2.565 1.00 0.00 H new ATOM 0 HB2 TRP A 29 11.743 6.253 -3.999 1.00 0.00 H new ATOM 0 HB3 TRP A 29 13.274 5.515 -4.427 1.00 0.00 H new ATOM 0 HD1 TRP A 29 12.912 3.494 -6.464 1.00 0.00 H new ATOM 0 HE1 TRP A 29 11.606 3.716 -8.681 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.030 7.544 -5.293 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 9.621 5.471 -9.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 8.455 8.485 -6.964 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.244 7.448 -9.209 1.00 0.00 H new ATOM 476 N CYS A 30 9.480 4.794 -3.683 1.00 0.00 N ATOM 477 CA CYS A 30 8.015 4.541 -3.838 1.00 0.00 C ATOM 478 C CYS A 30 7.627 4.757 -5.316 1.00 0.00 C ATOM 479 O CYS A 30 7.745 5.852 -5.816 1.00 0.00 O ATOM 480 CB CYS A 30 7.252 5.538 -2.961 1.00 0.00 C ATOM 481 SG CYS A 30 8.079 7.146 -3.021 1.00 0.00 S ATOM 0 H CYS A 30 9.735 5.766 -3.507 1.00 0.00 H new ATOM 0 HA CYS A 30 7.770 3.522 -3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.223 5.632 -3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.209 5.177 -1.933 1.00 0.00 H new ATOM 0 HG CYS A 30 7.191 8.093 -2.964 1.00 0.00 H new ATOM 487 N PRO A 31 7.167 3.747 -6.027 1.00 0.00 N ATOM 488 CA PRO A 31 6.797 3.911 -7.458 1.00 0.00 C ATOM 489 C PRO A 31 5.458 4.644 -7.603 1.00 0.00 C ATOM 490 O PRO A 31 5.192 5.293 -8.595 1.00 0.00 O ATOM 491 CB PRO A 31 6.702 2.476 -7.988 1.00 0.00 C ATOM 492 CG PRO A 31 6.387 1.630 -6.793 1.00 0.00 C ATOM 493 CD PRO A 31 6.935 2.370 -5.561 1.00 0.00 C ATOM 0 HA PRO A 31 7.521 4.511 -8.009 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.925 2.388 -8.747 1.00 0.00 H new ATOM 0 HB3 PRO A 31 7.638 2.166 -8.453 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.312 1.475 -6.703 1.00 0.00 H new ATOM 0 HG3 PRO A 31 6.845 0.645 -6.886 1.00 0.00 H new ATOM 0 HD2 PRO A 31 6.224 2.346 -4.735 1.00 0.00 H new ATOM 0 HD3 PRO A 31 7.857 1.913 -5.202 1.00 0.00 H new ATOM 501 N PHE A 32 4.616 4.535 -6.610 1.00 0.00 N ATOM 502 CA PHE A 32 3.294 5.205 -6.658 1.00 0.00 C ATOM 503 C PHE A 32 3.443 6.657 -6.189 1.00 0.00 C ATOM 504 O PHE A 32 3.342 7.583 -6.969 1.00 0.00 O ATOM 505 CB PHE A 32 2.328 4.450 -5.736 1.00 0.00 C ATOM 506 CG PHE A 32 1.805 3.218 -6.439 1.00 0.00 C ATOM 507 CD1 PHE A 32 0.711 3.320 -7.307 1.00 0.00 C ATOM 508 CD2 PHE A 32 2.414 1.976 -6.224 1.00 0.00 C ATOM 509 CE1 PHE A 32 0.226 2.181 -7.959 1.00 0.00 C ATOM 510 CE2 PHE A 32 1.929 0.836 -6.876 1.00 0.00 C ATOM 511 CZ PHE A 32 0.835 0.939 -7.745 1.00 0.00 C ATOM 0 H PHE A 32 4.795 4.002 -5.759 1.00 0.00 H new ATOM 0 HA PHE A 32 2.905 5.202 -7.676 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.837 4.166 -4.815 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.498 5.099 -5.454 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.241 4.278 -7.473 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.258 1.897 -5.555 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.618 2.260 -8.628 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.398 -0.122 -6.709 1.00 0.00 H new ATOM 0 HZ PHE A 32 0.462 0.060 -8.250 1.00 0.00 H new ATOM 521 N TRP A 33 3.686 6.863 -4.920 1.00 0.00 N ATOM 522 CA TRP A 33 3.845 8.252 -4.400 1.00 0.00 C ATOM 523 C TRP A 33 5.323 8.649 -4.455 1.00 0.00 C ATOM 524 O TRP A 33 5.895 8.880 -3.402 1.00 0.00 O ATOM 525 CB TRP A 33 3.346 8.305 -2.952 1.00 0.00 C ATOM 526 CG TRP A 33 3.772 7.067 -2.232 1.00 0.00 C ATOM 527 CD1 TRP A 33 4.903 6.942 -1.501 1.00 0.00 C ATOM 528 CD2 TRP A 33 3.095 5.781 -2.160 1.00 0.00 C ATOM 529 NE1 TRP A 33 4.962 5.659 -0.986 1.00 0.00 N ATOM 530 CE2 TRP A 33 3.871 4.907 -1.366 1.00 0.00 C ATOM 531 CE3 TRP A 33 1.895 5.294 -2.704 1.00 0.00 C ATOM 532 CZ2 TRP A 33 3.472 3.595 -1.118 1.00 0.00 C ATOM 533 CZ3 TRP A 33 1.489 3.973 -2.459 1.00 0.00 C ATOM 534 CH2 TRP A 33 2.277 3.124 -1.667 1.00 0.00 C ATOM 535 OXT TRP A 33 5.858 8.716 -5.550 1.00 0.00 O ATOM 0 H TRP A 33 3.781 6.126 -4.221 1.00 0.00 H new ATOM 0 HA TRP A 33 3.265 8.945 -5.009 1.00 0.00 H new ATOM 0 HB2 TRP A 33 3.746 9.186 -2.450 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.260 8.394 -2.934 1.00 0.00 H new ATOM 0 HD1 TRP A 33 5.639 7.716 -1.345 1.00 0.00 H new ATOM 0 HE1 TRP A 33 5.720 5.312 -0.398 1.00 0.00 H new ATOM 0 HE3 TRP A 33 1.281 5.940 -3.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 4.082 2.947 -0.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.565 3.608 -2.882 1.00 0.00 H new ATOM 0 HH2 TRP A 33 1.960 2.108 -1.482 1.00 0.00 H new TER 546 TRP A 33