USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 267 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 9 ASN : amide:sc= 0.403 K(o=0.88,f=-1) USER MOD Set 1.2: A 33 THR OG1 : rot 154:sc= 0.473 USER MOD Set 2.1: A 29 ASN : amide:sc= 0.648 K(o=0.63,f=-4.3!) USER MOD Set 2.2: A 30 SER OG : rot 180:sc= -0.0223 USER MOD Set 3.1: A 15 HIS : +bothHN:sc= 0.482 K(o=2,f=-6.7!) USER MOD Set 3.2: A 25 GLN : amide:sc= 1.49 K(o=2,f=-3.2) USER MOD Set 3.3: A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLU N :NH3+ 176:sc=-0.00509 (180deg=-0.0329) USER MOD Single : A 2 GLN : amide:sc= -0.643 X(o=-0.64,f=-0.66) USER MOD Single : A 3 HIS : +bothHN:sc= 0.163 K(o=0.16,f=-11!) USER MOD Single : A 10 LYS NZ :NH3+ 166:sc= 1.55 (180deg=1.33) USER MOD Single : A 13 LYS NZ :NH3+ -168:sc= 1.28 (180deg=1.1) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0275 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 4.659 5.581 8.885 1.00 0.00 N ATOM 2 CA GLU A 1 5.433 6.827 8.786 1.00 0.00 C ATOM 3 C GLU A 1 5.126 7.740 7.597 1.00 0.00 C ATOM 4 O GLU A 1 4.417 8.735 7.743 1.00 0.00 O ATOM 5 CB GLU A 1 6.940 6.625 8.967 1.00 0.00 C ATOM 6 CG GLU A 1 7.536 5.231 8.755 1.00 0.00 C ATOM 7 CD GLU A 1 7.346 4.619 7.367 1.00 0.00 C ATOM 8 OE1 GLU A 1 6.921 3.445 7.307 1.00 0.00 O ATOM 9 OE2 GLU A 1 7.546 5.314 6.348 1.00 0.00 O ATOM 0 H1 GLU A 1 5.005 5.021 9.690 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.654 5.807 9.027 1.00 0.00 H new ATOM 0 H3 GLU A 1 4.770 5.033 8.008 1.00 0.00 H new ATOM 0 HA GLU A 1 5.059 7.383 9.646 1.00 0.00 H new ATOM 0 HB2 GLU A 1 7.447 7.306 8.284 1.00 0.00 H new ATOM 0 HB3 GLU A 1 7.194 6.941 9.979 1.00 0.00 H new ATOM 0 HG2 GLU A 1 8.605 5.280 8.964 1.00 0.00 H new ATOM 0 HG3 GLU A 1 7.098 4.556 9.490 1.00 0.00 H new ATOM 17 N GLN A 2 5.535 7.305 6.408 1.00 0.00 N ATOM 18 CA GLN A 2 5.371 7.989 5.117 1.00 0.00 C ATOM 19 C GLN A 2 5.540 7.058 3.916 1.00 0.00 C ATOM 20 O GLN A 2 6.626 6.577 3.593 1.00 0.00 O ATOM 21 CB GLN A 2 6.310 9.193 5.015 1.00 0.00 C ATOM 22 CG GLN A 2 7.770 8.993 5.426 1.00 0.00 C ATOM 23 CD GLN A 2 8.693 8.389 4.367 1.00 0.00 C ATOM 24 OE1 GLN A 2 8.851 8.899 3.259 1.00 0.00 O ATOM 25 NE2 GLN A 2 9.291 7.235 4.651 1.00 0.00 N ATOM 0 H GLN A 2 6.019 6.413 6.308 1.00 0.00 H new ATOM 0 HA GLN A 2 4.341 8.343 5.085 1.00 0.00 H new ATOM 0 HB2 GLN A 2 6.297 9.542 3.982 1.00 0.00 H new ATOM 0 HB3 GLN A 2 5.896 9.994 5.627 1.00 0.00 H new ATOM 0 HG2 GLN A 2 8.177 9.959 5.725 1.00 0.00 H new ATOM 0 HG3 GLN A 2 7.793 8.351 6.307 1.00 0.00 H new ATOM 0 HE21 GLN A 2 9.164 6.807 5.568 1.00 0.00 H new ATOM 0 HE22 GLN A 2 9.877 6.778 3.952 1.00 0.00 H new ATOM 34 N HIS A 3 4.421 6.584 3.376 1.00 0.00 N ATOM 35 CA HIS A 3 4.516 5.686 2.216 1.00 0.00 C ATOM 36 C HIS A 3 4.570 6.265 0.801 1.00 0.00 C ATOM 37 O HIS A 3 3.669 6.080 -0.016 1.00 0.00 O ATOM 38 CB HIS A 3 3.854 4.320 2.409 1.00 0.00 C ATOM 39 CG HIS A 3 4.918 3.464 3.099 1.00 0.00 C ATOM 40 ND1 HIS A 3 6.150 3.349 2.610 1.00 0.00 N ATOM 41 CD2 HIS A 3 5.031 3.332 4.417 1.00 0.00 C ATOM 42 CE1 HIS A 3 7.048 3.301 3.590 1.00 0.00 C ATOM 43 NE2 HIS A 3 6.327 3.267 4.707 1.00 0.00 N ATOM 0 H HIS A 3 3.476 6.790 3.700 1.00 0.00 H new ATOM 0 HA HIS A 3 5.583 5.463 2.238 1.00 0.00 H new ATOM 0 HB2 HIS A 3 2.954 4.399 3.018 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.556 3.887 1.454 1.00 0.00 H new ATOM 0 HD1 HIS A 3 6.376 3.304 1.616 1.00 0.00 H new ATOM 0 HD2 HIS A 3 4.217 3.286 5.125 1.00 0.00 H new ATOM 0 HE1 HIS A 3 8.124 3.292 3.499 1.00 0.00 H new ATOM 0 HE2 HIS A 3 6.712 3.201 5.649 1.00 0.00 H new ATOM 52 N ALA A 4 5.793 6.701 0.518 1.00 0.00 N ATOM 53 CA ALA A 4 6.250 7.322 -0.734 1.00 0.00 C ATOM 54 C ALA A 4 6.391 6.386 -1.937 1.00 0.00 C ATOM 55 O ALA A 4 6.895 6.768 -2.993 1.00 0.00 O ATOM 56 CB ALA A 4 7.612 7.941 -0.408 1.00 0.00 C ATOM 0 H ALA A 4 6.548 6.628 1.200 1.00 0.00 H new ATOM 0 HA ALA A 4 5.489 8.036 -1.050 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.015 8.424 -1.298 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.495 8.680 0.384 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.297 7.160 -0.077 1.00 0.00 H new ATOM 62 N ASP A 5 5.758 5.221 -1.846 1.00 0.00 N ATOM 63 CA ASP A 5 5.774 4.184 -2.888 1.00 0.00 C ATOM 64 C ASP A 5 4.775 4.595 -3.972 1.00 0.00 C ATOM 65 O ASP A 5 3.621 4.843 -3.628 1.00 0.00 O ATOM 66 CB ASP A 5 5.253 2.892 -2.256 1.00 0.00 C ATOM 67 CG ASP A 5 6.094 2.280 -1.134 1.00 0.00 C ATOM 68 OD1 ASP A 5 6.691 1.214 -1.399 1.00 0.00 O ATOM 69 OD2 ASP A 5 6.028 2.801 0.000 1.00 0.00 O ATOM 0 H ASP A 5 5.205 4.959 -1.030 1.00 0.00 H new ATOM 0 HA ASP A 5 6.775 4.055 -3.300 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.254 3.085 -1.864 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.147 2.147 -3.045 1.00 0.00 H new ATOM 75 N PRO A 6 5.156 4.574 -5.247 1.00 0.00 N ATOM 76 CA PRO A 6 4.260 4.942 -6.352 1.00 0.00 C ATOM 77 C PRO A 6 3.333 3.766 -6.669 1.00 0.00 C ATOM 78 O PRO A 6 2.857 3.579 -7.788 1.00 0.00 O ATOM 79 CB PRO A 6 5.226 5.260 -7.496 1.00 0.00 C ATOM 80 CG PRO A 6 6.372 4.271 -7.276 1.00 0.00 C ATOM 81 CD PRO A 6 6.473 4.164 -5.754 1.00 0.00 C ATOM 0 HA PRO A 6 3.601 5.784 -6.142 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.756 5.121 -8.470 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.573 6.293 -7.454 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.159 3.304 -7.732 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.302 4.632 -7.714 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.713 3.146 -5.447 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.262 4.809 -5.366 1.00 0.00 H new ATOM 89 N ILE A 7 2.956 3.099 -5.582 1.00 0.00 N ATOM 90 CA ILE A 7 2.093 1.913 -5.486 1.00 0.00 C ATOM 91 C ILE A 7 1.241 1.905 -4.214 1.00 0.00 C ATOM 92 O ILE A 7 0.143 1.354 -4.263 1.00 0.00 O ATOM 93 CB ILE A 7 3.071 0.740 -5.577 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.496 -0.414 -6.400 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.560 0.232 -4.219 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.208 -0.056 -7.859 1.00 0.00 C ATOM 0 H ILE A 7 3.272 3.397 -4.659 1.00 0.00 H new ATOM 0 HA ILE A 7 1.343 1.874 -6.276 1.00 0.00 H new ATOM 0 HB ILE A 7 3.945 1.142 -6.091 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.196 -1.249 -6.373 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.573 -0.756 -5.932 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.249 -0.599 -4.368 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.072 1.037 -3.692 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.708 -0.104 -3.628 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.803 -0.927 -8.374 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.484 0.758 -7.898 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.132 0.257 -8.346 1.00 0.00 H new ATOM 108 N CYS A 8 1.666 2.554 -3.134 1.00 0.00 N ATOM 109 CA CYS A 8 0.890 2.557 -1.886 1.00 0.00 C ATOM 110 C CYS A 8 -0.545 3.058 -2.064 1.00 0.00 C ATOM 111 O CYS A 8 -0.846 4.196 -2.416 1.00 0.00 O ATOM 112 CB CYS A 8 1.631 3.196 -0.709 1.00 0.00 C ATOM 113 SG CYS A 8 1.627 2.048 0.717 1.00 0.00 S ATOM 0 H CYS A 8 2.537 3.083 -3.092 1.00 0.00 H new ATOM 0 HA CYS A 8 0.785 1.508 -1.608 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.656 3.431 -0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.153 4.136 -0.433 1.00 0.00 H new ATOM 119 N ASN A 9 -1.376 2.070 -1.743 1.00 0.00 N ATOM 120 CA ASN A 9 -2.843 1.979 -1.745 1.00 0.00 C ATOM 121 C ASN A 9 -3.498 1.627 -3.083 1.00 0.00 C ATOM 122 O ASN A 9 -4.719 1.704 -3.207 1.00 0.00 O ATOM 123 CB ASN A 9 -3.549 3.154 -1.066 1.00 0.00 C ATOM 124 CG ASN A 9 -3.716 2.865 0.427 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.281 1.855 0.842 1.00 0.00 O ATOM 126 ND2 ASN A 9 -3.158 3.727 1.274 1.00 0.00 N ATOM 0 H ASN A 9 -0.981 1.183 -1.429 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.002 1.102 -1.118 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.971 4.068 -1.207 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.524 3.319 -1.525 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.197 3.553 2.278 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.692 4.562 0.919 1.00 0.00 H new ATOM 133 N LYS A 10 -2.705 1.139 -4.032 1.00 0.00 N ATOM 134 CA LYS A 10 -3.195 0.732 -5.357 1.00 0.00 C ATOM 135 C LYS A 10 -4.092 -0.483 -5.117 1.00 0.00 C ATOM 136 O LYS A 10 -3.625 -1.474 -4.557 1.00 0.00 O ATOM 137 CB LYS A 10 -2.016 0.508 -6.306 1.00 0.00 C ATOM 138 CG LYS A 10 -2.262 -0.351 -7.548 1.00 0.00 C ATOM 139 CD LYS A 10 -3.297 0.222 -8.516 1.00 0.00 C ATOM 140 CE LYS A 10 -3.429 -0.585 -9.809 1.00 0.00 C ATOM 141 NZ LYS A 10 -3.777 -1.997 -9.593 1.00 0.00 N ATOM 0 H LYS A 10 -1.700 1.012 -3.909 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.789 1.495 -5.860 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.661 1.484 -6.637 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.207 0.051 -5.736 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.319 -0.480 -8.078 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.588 -1.342 -7.231 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.267 0.260 -8.019 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.024 1.248 -8.763 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.191 -0.125 -10.438 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.488 -0.532 -10.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.080 -2.421 -10.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.946 -2.508 -9.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.551 -2.062 -8.901 1.00 0.00 H new ATOM 155 N PRO A 11 -5.337 -0.430 -5.584 1.00 0.00 N ATOM 156 CA PRO A 11 -6.270 -1.549 -5.390 1.00 0.00 C ATOM 157 C PRO A 11 -5.967 -2.673 -6.383 1.00 0.00 C ATOM 158 O PRO A 11 -5.736 -2.451 -7.571 1.00 0.00 O ATOM 159 CB PRO A 11 -7.656 -0.969 -5.677 1.00 0.00 C ATOM 160 CG PRO A 11 -7.500 0.512 -5.325 1.00 0.00 C ATOM 161 CD PRO A 11 -6.071 0.830 -5.768 1.00 0.00 C ATOM 0 HA PRO A 11 -6.194 -1.969 -4.387 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.941 -1.106 -6.720 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.425 -1.447 -5.071 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.230 1.129 -5.849 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.639 0.689 -4.259 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.042 1.158 -6.807 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.639 1.632 -5.169 1.00 0.00 H new ATOM 169 N CYS A 12 -5.787 -3.832 -5.756 1.00 0.00 N ATOM 170 CA CYS A 12 -5.469 -5.133 -6.359 1.00 0.00 C ATOM 171 C CYS A 12 -5.646 -6.313 -5.400 1.00 0.00 C ATOM 172 O CYS A 12 -6.106 -6.160 -4.270 1.00 0.00 O ATOM 173 CB CYS A 12 -4.014 -5.083 -6.832 1.00 0.00 C ATOM 174 SG CYS A 12 -2.820 -4.248 -5.725 1.00 0.00 S ATOM 0 H CYS A 12 -5.864 -3.897 -4.741 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.166 -5.299 -7.180 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.673 -6.106 -6.992 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.988 -4.583 -7.800 1.00 0.00 H new ATOM 180 N LYS A 13 -5.156 -7.476 -5.817 1.00 0.00 N ATOM 181 CA LYS A 13 -5.244 -8.705 -5.014 1.00 0.00 C ATOM 182 C LYS A 13 -3.959 -9.397 -4.554 1.00 0.00 C ATOM 183 O LYS A 13 -3.945 -9.956 -3.458 1.00 0.00 O ATOM 184 CB LYS A 13 -6.262 -9.698 -5.577 1.00 0.00 C ATOM 185 CG LYS A 13 -7.692 -9.343 -5.161 1.00 0.00 C ATOM 186 CD LYS A 13 -8.026 -9.608 -3.691 1.00 0.00 C ATOM 187 CE LYS A 13 -7.345 -8.654 -2.708 1.00 0.00 C ATOM 188 NZ LYS A 13 -6.435 -9.355 -1.790 1.00 0.00 N ATOM 0 H LYS A 13 -4.688 -7.600 -6.715 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.604 -8.296 -4.070 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.193 -9.712 -6.665 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.021 -10.702 -5.229 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.864 -8.287 -5.372 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.386 -9.909 -5.783 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.106 -9.538 -3.558 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.740 -10.630 -3.444 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.787 -7.900 -3.264 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.105 -8.127 -2.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.155 -8.713 -1.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.917 -10.185 -1.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.588 -9.663 -2.309 1.00 0.00 H new ATOM 202 N THR A 14 -3.039 -9.526 -5.505 1.00 0.00 N ATOM 203 CA THR A 14 -1.715 -10.142 -5.330 1.00 0.00 C ATOM 204 C THR A 14 -0.662 -9.077 -5.014 1.00 0.00 C ATOM 205 O THR A 14 -0.854 -7.912 -5.355 1.00 0.00 O ATOM 206 CB THR A 14 -1.298 -10.894 -6.596 1.00 0.00 C ATOM 207 OG1 THR A 14 -1.555 -10.091 -7.750 1.00 0.00 O ATOM 208 CG2 THR A 14 -1.969 -12.268 -6.675 1.00 0.00 C ATOM 0 H THR A 14 -3.195 -9.194 -6.457 1.00 0.00 H new ATOM 0 HA THR A 14 -1.783 -10.843 -4.498 1.00 0.00 H new ATOM 0 HB THR A 14 -0.225 -11.082 -6.558 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.284 -10.579 -8.555 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.652 -12.776 -7.586 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.682 -12.864 -5.808 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.052 -12.144 -6.687 1.00 0.00 H new ATOM 216 N HIS A 15 0.569 -9.517 -4.771 1.00 0.00 N ATOM 217 CA HIS A 15 1.655 -8.578 -4.455 1.00 0.00 C ATOM 218 C HIS A 15 2.374 -8.161 -5.739 1.00 0.00 C ATOM 219 O HIS A 15 3.164 -7.218 -5.751 1.00 0.00 O ATOM 220 CB HIS A 15 2.590 -9.230 -3.435 1.00 0.00 C ATOM 221 CG HIS A 15 3.883 -9.845 -3.974 1.00 0.00 C ATOM 222 ND1 HIS A 15 4.994 -9.192 -4.302 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.926 -11.022 -4.593 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.671 -9.918 -5.186 1.00 0.00 C ATOM 225 NE2 HIS A 15 4.978 -11.031 -5.407 1.00 0.00 N ATOM 0 H HIS A 15 0.843 -10.499 -4.785 1.00 0.00 H new ATOM 0 HA HIS A 15 1.260 -7.665 -4.009 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.856 -8.479 -2.691 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.034 -10.011 -2.916 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.280 -8.284 -3.936 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.225 -11.833 -4.457 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.613 -9.652 -5.642 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.211 -11.761 -6.080 1.00 0.00 H new ATOM 234 N ASP A 16 2.220 -9.000 -6.759 1.00 0.00 N ATOM 235 CA ASP A 16 2.753 -8.934 -8.128 1.00 0.00 C ATOM 236 C ASP A 16 2.218 -7.679 -8.820 1.00 0.00 C ATOM 237 O ASP A 16 2.884 -7.120 -9.689 1.00 0.00 O ATOM 238 CB ASP A 16 2.381 -10.267 -8.779 1.00 0.00 C ATOM 239 CG ASP A 16 2.844 -11.422 -7.889 1.00 0.00 C ATOM 240 OD1 ASP A 16 2.064 -11.778 -6.980 1.00 0.00 O ATOM 241 OD2 ASP A 16 4.064 -11.696 -7.875 1.00 0.00 O ATOM 0 H ASP A 16 1.655 -9.841 -6.638 1.00 0.00 H new ATOM 0 HA ASP A 16 3.836 -8.825 -8.188 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.303 -10.321 -8.930 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.845 -10.344 -9.762 1.00 0.00 H new ATOM 247 N ASP A 17 1.018 -7.245 -8.446 1.00 0.00 N ATOM 248 CA ASP A 17 0.416 -6.027 -9.007 1.00 0.00 C ATOM 249 C ASP A 17 1.232 -4.836 -8.501 1.00 0.00 C ATOM 250 O ASP A 17 1.777 -4.090 -9.313 1.00 0.00 O ATOM 251 CB ASP A 17 -1.044 -5.935 -8.559 1.00 0.00 C ATOM 252 CG ASP A 17 -1.765 -4.688 -9.075 1.00 0.00 C ATOM 253 OD1 ASP A 17 -2.754 -4.849 -9.823 1.00 0.00 O ATOM 254 OD2 ASP A 17 -1.461 -3.584 -8.575 1.00 0.00 O ATOM 0 H ASP A 17 0.436 -7.717 -7.754 1.00 0.00 H new ATOM 0 HA ASP A 17 0.428 -6.038 -10.097 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.577 -6.821 -8.903 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.082 -5.942 -7.470 1.00 0.00 H new ATOM 260 N CYS A 18 1.752 -5.018 -7.291 1.00 0.00 N ATOM 261 CA CYS A 18 2.585 -4.052 -6.560 1.00 0.00 C ATOM 262 C CYS A 18 4.058 -4.417 -6.757 1.00 0.00 C ATOM 263 O CYS A 18 4.936 -4.005 -6.001 1.00 0.00 O ATOM 264 CB CYS A 18 2.258 -4.167 -5.070 1.00 0.00 C ATOM 265 SG CYS A 18 0.495 -4.201 -4.582 1.00 0.00 S ATOM 0 H CYS A 18 1.601 -5.879 -6.765 1.00 0.00 H new ATOM 0 HA CYS A 18 2.395 -3.042 -6.922 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.727 -5.076 -4.694 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.731 -3.329 -4.558 1.00 0.00 H new ATOM 271 N SER A 19 4.374 -5.022 -7.899 1.00 0.00 N ATOM 272 CA SER A 19 5.705 -5.477 -8.322 1.00 0.00 C ATOM 273 C SER A 19 6.901 -4.525 -8.253 1.00 0.00 C ATOM 274 O SER A 19 7.970 -4.930 -7.798 1.00 0.00 O ATOM 275 CB SER A 19 5.650 -5.984 -9.765 1.00 0.00 C ATOM 276 OG SER A 19 5.099 -4.970 -10.610 1.00 0.00 O ATOM 0 H SER A 19 3.664 -5.223 -8.603 1.00 0.00 H new ATOM 0 HA SER A 19 5.906 -6.229 -7.559 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.650 -6.251 -10.105 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.043 -6.887 -9.821 1.00 0.00 H new ATOM 0 HG SER A 19 5.066 -5.296 -11.534 1.00 0.00 H new ATOM 282 N GLY A 20 6.692 -3.288 -8.694 1.00 0.00 N ATOM 283 CA GLY A 20 7.735 -2.251 -8.705 1.00 0.00 C ATOM 284 C GLY A 20 7.962 -1.564 -7.357 1.00 0.00 C ATOM 285 O GLY A 20 8.731 -0.608 -7.268 1.00 0.00 O ATOM 0 H GLY A 20 5.793 -2.969 -9.056 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.673 -2.700 -9.032 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.470 -1.495 -9.444 1.00 0.00 H new ATOM 289 N ALA A 21 7.149 -1.939 -6.374 1.00 0.00 N ATOM 290 CA ALA A 21 7.207 -1.410 -5.004 1.00 0.00 C ATOM 291 C ALA A 21 8.471 -1.852 -4.263 1.00 0.00 C ATOM 292 O ALA A 21 9.046 -2.912 -4.507 1.00 0.00 O ATOM 293 CB ALA A 21 6.026 -1.939 -4.187 1.00 0.00 C ATOM 0 H ALA A 21 6.414 -2.634 -6.505 1.00 0.00 H new ATOM 0 HA ALA A 21 7.191 -0.324 -5.098 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.078 -1.542 -3.173 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.092 -1.625 -4.653 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.066 -3.028 -4.152 1.00 0.00 H new ATOM 299 N TRP A 22 8.831 -0.986 -3.321 1.00 0.00 N ATOM 300 CA TRP A 22 9.997 -1.170 -2.445 1.00 0.00 C ATOM 301 C TRP A 22 9.619 -1.487 -0.996 1.00 0.00 C ATOM 302 O TRP A 22 10.331 -2.210 -0.301 1.00 0.00 O ATOM 303 CB TRP A 22 10.985 -0.009 -2.570 1.00 0.00 C ATOM 304 CG TRP A 22 10.350 1.383 -2.539 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.544 1.890 -3.468 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.296 2.238 -1.445 1.00 0.00 C ATOM 307 NE1 TRP A 22 8.939 2.978 -3.000 1.00 0.00 N ATOM 308 CE2 TRP A 22 9.364 3.219 -1.762 1.00 0.00 C ATOM 309 CE3 TRP A 22 11.017 2.314 -0.259 1.00 0.00 C ATOM 310 CZ2 TRP A 22 9.112 4.253 -0.868 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.794 3.371 0.615 1.00 0.00 C ATOM 312 CH2 TRP A 22 9.835 4.333 0.316 1.00 0.00 C ATOM 0 H TRP A 22 8.318 -0.123 -3.137 1.00 0.00 H new ATOM 0 HA TRP A 22 10.516 -2.061 -2.799 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.711 -0.080 -1.760 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.537 -0.120 -3.503 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.402 1.479 -4.456 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.257 3.539 -3.510 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.747 1.555 -0.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 8.357 4.992 -1.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.366 3.446 1.528 1.00 0.00 H new ATOM 0 HH2 TRP A 22 9.652 5.144 1.005 1.00 0.00 H new ATOM 323 N PHE A 23 8.482 -0.947 -0.567 1.00 0.00 N ATOM 324 CA PHE A 23 7.901 -1.111 0.773 1.00 0.00 C ATOM 325 C PHE A 23 6.504 -1.732 0.701 1.00 0.00 C ATOM 326 O PHE A 23 6.251 -2.797 1.260 1.00 0.00 O ATOM 327 CB PHE A 23 7.830 0.261 1.446 1.00 0.00 C ATOM 328 CG PHE A 23 7.480 0.181 2.933 1.00 0.00 C ATOM 329 CD1 PHE A 23 6.170 -0.037 3.341 1.00 0.00 C ATOM 330 CD2 PHE A 23 8.488 0.321 3.880 1.00 0.00 C ATOM 331 CE1 PHE A 23 5.870 -0.140 4.694 1.00 0.00 C ATOM 332 CE2 PHE A 23 8.187 0.231 5.234 1.00 0.00 C ATOM 333 CZ PHE A 23 6.881 -0.017 5.641 1.00 0.00 C ATOM 0 H PHE A 23 7.909 -0.354 -1.168 1.00 0.00 H new ATOM 0 HA PHE A 23 8.531 -1.785 1.353 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.789 0.766 1.331 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.085 0.872 0.936 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.384 -0.127 2.606 1.00 0.00 H new ATOM 0 HD2 PHE A 23 9.505 0.500 3.564 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.852 -0.315 5.010 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.968 0.354 5.970 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.652 -0.114 6.692 1.00 0.00 H new ATOM 343 N CYS A 24 5.601 -1.067 -0.015 1.00 0.00 N ATOM 344 CA CYS A 24 4.200 -1.459 -0.232 1.00 0.00 C ATOM 345 C CYS A 24 4.088 -2.464 -1.378 1.00 0.00 C ATOM 346 O CYS A 24 3.140 -2.486 -2.162 1.00 0.00 O ATOM 347 CB CYS A 24 3.312 -0.240 -0.490 1.00 0.00 C ATOM 348 SG CYS A 24 3.448 1.127 0.719 1.00 0.00 S ATOM 0 H CYS A 24 5.833 -0.193 -0.487 1.00 0.00 H new ATOM 0 HA CYS A 24 3.846 -1.939 0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.547 0.152 -1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.274 -0.572 -0.517 1.00 0.00 H new ATOM 354 N GLN A 25 4.885 -3.513 -1.190 1.00 0.00 N ATOM 355 CA GLN A 25 5.068 -4.673 -2.073 1.00 0.00 C ATOM 356 C GLN A 25 3.989 -5.759 -2.071 1.00 0.00 C ATOM 357 O GLN A 25 4.139 -6.769 -2.756 1.00 0.00 O ATOM 358 CB GLN A 25 6.395 -5.307 -1.651 1.00 0.00 C ATOM 359 CG GLN A 25 7.553 -5.171 -2.641 1.00 0.00 C ATOM 360 CD GLN A 25 7.420 -6.044 -3.891 1.00 0.00 C ATOM 361 OE1 GLN A 25 6.776 -7.091 -3.933 1.00 0.00 O ATOM 362 NE2 GLN A 25 8.121 -5.609 -4.934 1.00 0.00 N ATOM 0 H GLN A 25 5.466 -3.584 -0.355 1.00 0.00 H new ATOM 0 HA GLN A 25 5.024 -4.286 -3.091 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.701 -4.864 -0.703 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.225 -6.368 -1.466 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.633 -4.128 -2.948 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.483 -5.426 -2.132 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.645 -4.736 -4.868 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.135 -6.148 -5.800 1.00 0.00 H new ATOM 371 N ALA A 26 2.940 -5.578 -1.273 1.00 0.00 N ATOM 372 CA ALA A 26 1.836 -6.543 -1.173 1.00 0.00 C ATOM 373 C ALA A 26 0.454 -5.886 -1.163 1.00 0.00 C ATOM 374 O ALA A 26 0.232 -4.864 -0.516 1.00 0.00 O ATOM 375 CB ALA A 26 1.922 -7.318 0.144 1.00 0.00 C ATOM 0 H ALA A 26 2.826 -4.759 -0.675 1.00 0.00 H new ATOM 0 HA ALA A 26 1.941 -7.180 -2.051 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.097 -8.028 0.203 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.869 -7.856 0.188 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.861 -6.622 0.980 1.00 0.00 H new ATOM 381 N CYS A 27 -0.464 -6.544 -1.864 1.00 0.00 N ATOM 382 CA CYS A 27 -1.855 -6.075 -1.950 1.00 0.00 C ATOM 383 C CYS A 27 -2.592 -6.944 -0.928 1.00 0.00 C ATOM 384 O CYS A 27 -3.089 -8.028 -1.227 1.00 0.00 O ATOM 385 CB CYS A 27 -2.296 -6.172 -3.412 1.00 0.00 C ATOM 386 SG CYS A 27 -3.371 -4.750 -3.826 1.00 0.00 S ATOM 0 H CYS A 27 -0.277 -7.402 -2.382 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.048 -5.032 -1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.424 -6.183 -4.065 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.832 -7.106 -3.579 1.00 0.00 H new ATOM 392 N TRP A 28 -3.007 -6.223 0.110 1.00 0.00 N ATOM 393 CA TRP A 28 -3.705 -6.768 1.284 1.00 0.00 C ATOM 394 C TRP A 28 -5.114 -7.345 1.124 1.00 0.00 C ATOM 395 O TRP A 28 -5.781 -7.224 0.098 1.00 0.00 O ATOM 396 CB TRP A 28 -3.765 -5.677 2.355 1.00 0.00 C ATOM 397 CG TRP A 28 -2.400 -5.315 2.942 1.00 0.00 C ATOM 398 CD1 TRP A 28 -1.294 -5.040 2.256 1.00 0.00 C ATOM 399 CD2 TRP A 28 -2.019 -5.515 4.265 1.00 0.00 C ATOM 400 NE1 TRP A 28 -0.231 -5.152 3.047 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.632 -5.426 4.285 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.723 -5.571 5.462 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.055 -5.418 5.493 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -2.039 -5.520 6.671 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.652 -5.452 6.690 1.00 0.00 C ATOM 0 H TRP A 28 -2.866 -5.214 0.165 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.105 -7.643 1.535 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.214 -4.782 1.924 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.421 -6.007 3.161 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.264 -4.766 1.212 1.00 0.00 H new ATOM 0 HE1 TRP A 28 0.739 -5.045 2.751 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.800 -5.654 5.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.134 -5.385 5.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.589 -5.533 7.600 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.124 -5.426 7.632 1.00 0.00 H new ATOM 416 N ASN A 29 -5.298 -8.336 1.992 1.00 0.00 N ATOM 417 CA ASN A 29 -6.538 -9.116 2.118 1.00 0.00 C ATOM 418 C ASN A 29 -7.770 -8.249 2.384 1.00 0.00 C ATOM 419 O ASN A 29 -8.546 -7.997 1.464 1.00 0.00 O ATOM 420 CB ASN A 29 -6.407 -10.330 3.041 1.00 0.00 C ATOM 421 CG ASN A 29 -5.888 -10.080 4.459 1.00 0.00 C ATOM 422 OD1 ASN A 29 -5.680 -8.954 4.905 1.00 0.00 O ATOM 423 ND2 ASN A 29 -5.622 -11.160 5.189 1.00 0.00 N ATOM 0 H ASN A 29 -4.574 -8.631 2.647 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.714 -9.549 1.133 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.386 -10.802 3.118 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.743 -11.049 2.561 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.241 -11.059 6.130 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.799 -12.089 4.808 1.00 0.00 H new ATOM 430 N SER A 30 -7.816 -7.664 3.578 1.00 0.00 N ATOM 431 CA SER A 30 -8.873 -6.782 4.095 1.00 0.00 C ATOM 432 C SER A 30 -8.943 -5.419 3.401 1.00 0.00 C ATOM 433 O SER A 30 -9.985 -5.037 2.870 1.00 0.00 O ATOM 434 CB SER A 30 -8.619 -6.563 5.588 1.00 0.00 C ATOM 435 OG SER A 30 -7.286 -6.077 5.763 1.00 0.00 O ATOM 0 H SER A 30 -7.069 -7.799 4.259 1.00 0.00 H new ATOM 0 HA SER A 30 -9.826 -7.274 3.901 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.337 -5.849 5.992 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.755 -7.496 6.135 1.00 0.00 H new ATOM 0 HG SER A 30 -7.113 -5.932 6.717 1.00 0.00 H new ATOM 441 N ALA A 31 -7.774 -4.816 3.206 1.00 0.00 N ATOM 442 CA ALA A 31 -7.657 -3.502 2.559 1.00 0.00 C ATOM 443 C ALA A 31 -7.725 -3.552 1.030 1.00 0.00 C ATOM 444 O ALA A 31 -8.488 -2.773 0.461 1.00 0.00 O ATOM 445 CB ALA A 31 -6.357 -2.830 3.007 1.00 0.00 C ATOM 0 H ALA A 31 -6.880 -5.218 3.489 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.522 -2.920 2.876 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.268 -1.855 2.528 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.367 -2.703 4.090 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.509 -3.453 2.723 1.00 0.00 H new ATOM 451 N ARG A 32 -7.223 -4.636 0.446 1.00 0.00 N ATOM 452 CA ARG A 32 -7.180 -4.901 -0.999 1.00 0.00 C ATOM 453 C ARG A 32 -6.396 -3.854 -1.793 1.00 0.00 C ATOM 454 O ARG A 32 -6.595 -3.646 -2.989 1.00 0.00 O ATOM 455 CB ARG A 32 -8.588 -5.095 -1.567 1.00 0.00 C ATOM 456 CG ARG A 32 -9.339 -6.225 -0.856 1.00 0.00 C ATOM 457 CD ARG A 32 -10.800 -5.894 -0.549 1.00 0.00 C ATOM 458 NE ARG A 32 -10.876 -4.612 0.166 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.815 -3.669 0.004 1.00 0.00 C ATOM 460 NH1 ARG A 32 -13.086 -4.018 -0.232 1.00 0.00 N ATOM 461 NH2 ARG A 32 -11.568 -2.425 0.437 1.00 0.00 N ATOM 0 H ARG A 32 -6.813 -5.395 0.990 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.628 -5.833 -1.117 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.151 -4.167 -1.468 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.523 -5.316 -2.632 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.301 -7.121 -1.476 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.825 -6.460 0.076 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.373 -5.840 -1.474 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.243 -6.686 0.055 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.144 -4.422 0.851 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.342 -5.004 -0.289 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.798 -3.298 -0.355 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.676 -2.208 0.882 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -12.272 -1.696 0.322 1.00 0.00 H new ATOM 475 N THR A 33 -5.392 -3.305 -1.115 1.00 0.00 N ATOM 476 CA THR A 33 -4.508 -2.270 -1.672 1.00 0.00 C ATOM 477 C THR A 33 -3.044 -2.508 -1.299 1.00 0.00 C ATOM 478 O THR A 33 -2.740 -3.308 -0.416 1.00 0.00 O ATOM 479 CB THR A 33 -4.915 -0.916 -1.086 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.851 -1.013 0.339 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.305 -0.441 -1.515 1.00 0.00 C ATOM 0 H THR A 33 -5.162 -3.564 -0.156 1.00 0.00 H new ATOM 0 HA THR A 33 -4.605 -2.297 -2.757 1.00 0.00 H new ATOM 0 HB THR A 33 -4.221 -0.170 -1.473 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.692 -0.124 0.721 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.517 0.525 -1.057 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.337 -0.343 -2.600 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.053 -1.166 -1.194 1.00 0.00 H new ATOM 489 N CYS A 34 -2.180 -2.016 -2.183 1.00 0.00 N ATOM 490 CA CYS A 34 -0.723 -2.114 -2.013 1.00 0.00 C ATOM 491 C CYS A 34 -0.345 -1.408 -0.710 1.00 0.00 C ATOM 492 O CYS A 34 -0.426 -0.191 -0.556 1.00 0.00 O ATOM 493 CB CYS A 34 0.064 -1.510 -3.179 1.00 0.00 C ATOM 494 SG CYS A 34 -0.198 -2.296 -4.811 1.00 0.00 S ATOM 0 H CYS A 34 -2.464 -1.538 -3.038 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.460 -3.171 -1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.196 -0.454 -3.260 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.126 -1.559 -2.940 1.00 0.00 H new ATOM 500 N GLY A 35 0.279 -2.236 0.124 1.00 0.00 N ATOM 501 CA GLY A 35 0.781 -1.917 1.468 1.00 0.00 C ATOM 502 C GLY A 35 2.030 -2.743 1.777 1.00 0.00 C ATOM 503 O GLY A 35 2.418 -3.570 0.952 1.00 0.00 O ATOM 0 H GLY A 35 0.461 -3.207 -0.131 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.014 -0.854 1.534 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.009 -2.121 2.210 1.00 0.00 H new ATOM 507 N PRO A 36 2.523 -2.695 3.011 1.00 0.00 N ATOM 508 CA PRO A 36 3.738 -3.434 3.380 1.00 0.00 C ATOM 509 C PRO A 36 3.752 -4.938 3.102 1.00 0.00 C ATOM 510 O PRO A 36 2.737 -5.633 3.133 1.00 0.00 O ATOM 511 CB PRO A 36 3.974 -3.112 4.857 1.00 0.00 C ATOM 512 CG PRO A 36 2.552 -2.935 5.395 1.00 0.00 C ATOM 513 CD PRO A 36 1.771 -2.337 4.223 1.00 0.00 C ATOM 0 HA PRO A 36 4.548 -3.104 2.730 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.503 -3.917 5.367 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.570 -2.208 4.984 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.126 -3.887 5.711 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.535 -2.274 6.262 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.757 -2.736 4.185 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.684 -1.255 4.323 1.00 0.00 H new ATOM 521 N TYR A 37 4.960 -5.348 2.729 1.00 0.00 N ATOM 522 CA TYR A 37 5.268 -6.745 2.392 1.00 0.00 C ATOM 523 C TYR A 37 5.327 -7.694 3.591 1.00 0.00 C ATOM 524 O TYR A 37 6.346 -7.931 4.238 1.00 0.00 O ATOM 525 CB TYR A 37 6.557 -6.806 1.569 1.00 0.00 C ATOM 526 CG TYR A 37 6.598 -8.001 0.615 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.469 -8.386 -0.098 1.00 0.00 C ATOM 528 CD2 TYR A 37 7.801 -8.672 0.424 1.00 0.00 C ATOM 529 CE1 TYR A 37 5.534 -9.450 -0.990 1.00 0.00 C ATOM 530 CE2 TYR A 37 7.877 -9.723 -0.481 1.00 0.00 C ATOM 531 CZ TYR A 37 6.748 -10.092 -1.204 1.00 0.00 C ATOM 532 OH TYR A 37 6.868 -10.920 -2.278 1.00 0.00 O ATOM 0 H TYR A 37 5.761 -4.722 2.650 1.00 0.00 H new ATOM 0 HA TYR A 37 4.429 -7.108 1.798 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.659 -5.885 0.995 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.411 -6.857 2.244 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.538 -7.857 0.041 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.678 -8.375 0.980 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.647 -9.776 -1.513 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.808 -10.251 -0.622 1.00 0.00 H new ATOM 0 HH TYR A 37 7.772 -11.297 -2.301 1.00 0.00 H new ATOM 542 N VAL A 38 4.205 -8.405 3.658 1.00 0.00 N ATOM 543 CA VAL A 38 3.937 -9.417 4.690 1.00 0.00 C ATOM 544 C VAL A 38 4.451 -10.754 4.153 1.00 0.00 C ATOM 545 O VAL A 38 3.716 -11.650 3.741 1.00 0.00 O ATOM 546 CB VAL A 38 2.472 -9.447 5.134 1.00 0.00 C ATOM 547 CG1 VAL A 38 2.231 -8.339 6.161 1.00 0.00 C ATOM 548 CG2 VAL A 38 1.454 -9.318 4.000 1.00 0.00 C ATOM 0 H VAL A 38 3.442 -8.297 2.990 1.00 0.00 H new ATOM 0 HA VAL A 38 4.466 -9.170 5.610 1.00 0.00 H new ATOM 0 HB VAL A 38 2.312 -10.436 5.564 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.189 -8.358 6.479 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.877 -8.497 7.025 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.456 -7.372 5.712 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.445 -9.350 4.411 1.00 0.00 H new ATOM 0 HG22 VAL A 38 1.605 -8.371 3.482 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.585 -10.141 3.298 1.00 0.00 H new ATOM 558 N GLY A 39 5.767 -10.856 4.309 1.00 0.00 N ATOM 559 CA GLY A 39 6.603 -11.993 3.897 1.00 0.00 C ATOM 560 C GLY A 39 7.065 -11.830 2.447 1.00 0.00 C ATOM 561 O GLY A 39 8.219 -11.377 2.279 1.00 0.00 O ATOM 562 OXT GLY A 39 6.248 -12.081 1.535 1.00 0.00 O ATOM 0 H GLY A 39 6.313 -10.114 4.747 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.470 -12.070 4.553 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.041 -12.921 4.002 1.00 0.00 H new TER 566 GLY A 39