USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 298 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -0.262 X(o=-0.26,f=-0.47) USER MOD Single : A 5 MET CE :methyl 145:sc= -0.191 (180deg=-0.393) USER MOD Single : A 6 HIS : no HD1:sc= -0.0729 X(o=-0.073,f=-0.073) USER MOD Single : A 7 ASN : amide:sc= -0.12 K(o=-0.12,f=-3.6!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -176:sc= 0.288 (180deg=0.278) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0.22) USER MOD Single : A 29 HIS : no HD1:sc= -0.0337 K(o=-0.034,f=-0.64) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.819 25.794 -9.708 1.00 0.00 N ATOM 2 CA GLU A 1 -0.818 25.288 -8.715 1.00 0.00 C ATOM 3 C GLU A 1 -1.311 23.969 -8.093 1.00 0.00 C ATOM 4 O GLU A 1 -2.428 23.886 -7.606 1.00 0.00 O ATOM 5 CB GLU A 1 -0.605 26.337 -7.604 1.00 0.00 C ATOM 6 CG GLU A 1 0.721 27.081 -7.828 1.00 0.00 C ATOM 7 CD GLU A 1 0.595 28.039 -9.020 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.205 29.175 -8.807 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.885 27.616 -10.129 1.00 0.00 O ATOM 0 H1 GLU A 1 -1.477 26.685 -10.122 1.00 0.00 H new ATOM 0 H2 GLU A 1 -1.948 25.089 -10.461 1.00 0.00 H new ATOM 0 H3 GLU A 1 -2.728 25.961 -9.231 1.00 0.00 H new ATOM 0 HA GLU A 1 0.127 25.109 -9.228 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -1.433 27.046 -7.599 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.597 25.849 -6.629 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.990 27.638 -6.931 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.522 26.365 -8.011 1.00 0.00 H new ATOM 18 N ILE A 2 -0.474 22.948 -8.104 1.00 0.00 N ATOM 19 CA ILE A 2 -0.856 21.619 -7.512 1.00 0.00 C ATOM 20 C ILE A 2 0.294 21.117 -6.615 1.00 0.00 C ATOM 21 O ILE A 2 1.423 20.969 -7.059 1.00 0.00 O ATOM 22 CB ILE A 2 -1.189 20.598 -8.641 1.00 0.00 C ATOM 23 CG1 ILE A 2 -1.489 19.206 -8.044 1.00 0.00 C ATOM 24 CG2 ILE A 2 -0.025 20.471 -9.640 1.00 0.00 C ATOM 25 CD1 ILE A 2 -2.776 19.247 -7.211 1.00 0.00 C ATOM 0 H ILE A 2 0.465 22.981 -8.502 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.752 21.730 -6.901 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.069 20.971 -9.165 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.590 18.474 -8.845 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.655 18.883 -7.421 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.288 19.752 -10.415 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.170 21.441 -10.096 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.868 20.130 -9.117 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.973 18.258 -6.797 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.661 19.964 -6.398 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.610 19.548 -7.845 1.00 0.00 H new ATOM 37 N GLN A 3 0.002 20.873 -5.352 1.00 0.00 N ATOM 38 CA GLN A 3 1.050 20.389 -4.388 1.00 0.00 C ATOM 39 C GLN A 3 0.551 19.105 -3.677 1.00 0.00 C ATOM 40 O GLN A 3 0.745 18.928 -2.482 1.00 0.00 O ATOM 41 CB GLN A 3 1.333 21.507 -3.361 1.00 0.00 C ATOM 42 CG GLN A 3 2.288 22.555 -3.962 1.00 0.00 C ATOM 43 CD GLN A 3 1.507 23.589 -4.797 1.00 0.00 C ATOM 44 OE1 GLN A 3 0.554 24.180 -4.327 1.00 0.00 O ATOM 45 NE2 GLN A 3 1.874 23.836 -6.025 1.00 0.00 N ATOM 0 H GLN A 3 -0.926 20.990 -4.946 1.00 0.00 H new ATOM 0 HA GLN A 3 1.971 20.149 -4.920 1.00 0.00 H new ATOM 0 HB2 GLN A 3 0.398 21.984 -3.065 1.00 0.00 H new ATOM 0 HB3 GLN A 3 1.772 21.080 -2.459 1.00 0.00 H new ATOM 0 HG2 GLN A 3 2.830 23.060 -3.163 1.00 0.00 H new ATOM 0 HG3 GLN A 3 3.031 22.061 -4.588 1.00 0.00 H new ATOM 0 HE21 GLN A 3 2.672 23.345 -6.427 1.00 0.00 H new ATOM 0 HE22 GLN A 3 1.362 24.520 -6.582 1.00 0.00 H new ATOM 54 N LEU A 4 -0.087 18.205 -4.414 1.00 0.00 N ATOM 55 CA LEU A 4 -0.605 16.933 -3.809 1.00 0.00 C ATOM 56 C LEU A 4 0.278 15.746 -4.254 1.00 0.00 C ATOM 57 O LEU A 4 -0.170 14.835 -4.936 1.00 0.00 O ATOM 58 CB LEU A 4 -2.072 16.728 -4.245 1.00 0.00 C ATOM 59 CG LEU A 4 -2.999 17.610 -3.396 1.00 0.00 C ATOM 60 CD1 LEU A 4 -4.324 17.824 -4.133 1.00 0.00 C ATOM 61 CD2 LEU A 4 -3.273 16.927 -2.050 1.00 0.00 C ATOM 0 H LEU A 4 -0.268 18.306 -5.413 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.568 16.993 -2.721 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.185 16.977 -5.300 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.350 15.680 -4.133 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.517 18.573 -3.224 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.980 18.450 -3.528 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.134 18.314 -5.088 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.803 16.861 -4.308 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.931 17.556 -1.450 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.750 15.962 -2.222 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.332 16.777 -1.520 1.00 0.00 H new ATOM 73 N MET A 5 1.540 15.757 -3.855 1.00 0.00 N ATOM 74 CA MET A 5 2.486 14.642 -4.223 1.00 0.00 C ATOM 75 C MET A 5 3.155 14.073 -2.946 1.00 0.00 C ATOM 76 O MET A 5 4.308 13.664 -2.965 1.00 0.00 O ATOM 77 CB MET A 5 3.550 15.192 -5.193 1.00 0.00 C ATOM 78 CG MET A 5 2.980 15.240 -6.617 1.00 0.00 C ATOM 79 SD MET A 5 3.570 16.730 -7.458 1.00 0.00 S ATOM 80 CE MET A 5 2.306 17.866 -6.835 1.00 0.00 C ATOM 0 H MET A 5 1.955 16.496 -3.287 1.00 0.00 H new ATOM 0 HA MET A 5 1.938 13.834 -4.709 1.00 0.00 H new ATOM 0 HB2 MET A 5 3.859 16.190 -4.881 1.00 0.00 H new ATOM 0 HB3 MET A 5 4.439 14.561 -5.168 1.00 0.00 H new ATOM 0 HG2 MET A 5 3.285 14.353 -7.172 1.00 0.00 H new ATOM 0 HG3 MET A 5 1.891 15.236 -6.584 1.00 0.00 H new ATOM 0 HE1 MET A 5 2.747 18.851 -6.679 1.00 0.00 H new ATOM 0 HE2 MET A 5 1.496 17.942 -7.560 1.00 0.00 H new ATOM 0 HE3 MET A 5 1.913 17.490 -5.890 1.00 0.00 H new ATOM 90 N HIS A 6 2.430 14.040 -1.832 1.00 0.00 N ATOM 91 CA HIS A 6 3.000 13.505 -0.543 1.00 0.00 C ATOM 92 C HIS A 6 1.962 12.570 0.126 1.00 0.00 C ATOM 93 O HIS A 6 1.668 12.687 1.308 1.00 0.00 O ATOM 94 CB HIS A 6 3.349 14.687 0.393 1.00 0.00 C ATOM 95 CG HIS A 6 4.289 15.644 -0.299 1.00 0.00 C ATOM 96 ND1 HIS A 6 5.615 15.327 -0.556 1.00 0.00 N ATOM 97 CD2 HIS A 6 4.100 16.904 -0.811 1.00 0.00 C ATOM 98 CE1 HIS A 6 6.164 16.375 -1.196 1.00 0.00 C ATOM 99 NE2 HIS A 6 5.285 17.363 -1.378 1.00 0.00 N ATOM 0 H HIS A 6 1.465 14.364 -1.767 1.00 0.00 H new ATOM 0 HA HIS A 6 3.908 12.937 -0.744 1.00 0.00 H new ATOM 0 HB2 HIS A 6 2.438 15.209 0.686 1.00 0.00 H new ATOM 0 HB3 HIS A 6 3.809 14.312 1.307 1.00 0.00 H new ATOM 0 HD2 HIS A 6 3.172 17.455 -0.779 1.00 0.00 H new ATOM 0 HE1 HIS A 6 7.193 16.413 -1.523 1.00 0.00 H new ATOM 0 HE2 HIS A 6 5.447 18.261 -1.834 1.00 0.00 H new ATOM 107 N ASN A 7 1.406 11.638 -0.635 1.00 0.00 N ATOM 108 CA ASN A 7 0.384 10.684 -0.075 1.00 0.00 C ATOM 109 C ASN A 7 0.522 9.287 -0.740 1.00 0.00 C ATOM 110 O ASN A 7 -0.464 8.596 -0.961 1.00 0.00 O ATOM 111 CB ASN A 7 -1.021 11.273 -0.321 1.00 0.00 C ATOM 112 CG ASN A 7 -1.861 11.178 0.959 1.00 0.00 C ATOM 113 OD1 ASN A 7 -2.817 10.435 1.011 1.00 0.00 O ATOM 114 ND2 ASN A 7 -1.549 11.907 2.001 1.00 0.00 N ATOM 0 H ASN A 7 1.620 11.501 -1.623 1.00 0.00 H new ATOM 0 HA ASN A 7 0.544 10.555 0.995 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -0.938 12.313 -0.635 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.514 10.734 -1.130 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.110 11.848 2.851 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -0.745 12.534 1.963 1.00 0.00 H new ATOM 121 N LEU A 8 1.745 8.861 -1.036 1.00 0.00 N ATOM 122 CA LEU A 8 1.963 7.513 -1.667 1.00 0.00 C ATOM 123 C LEU A 8 1.913 6.435 -0.574 1.00 0.00 C ATOM 124 O LEU A 8 2.667 6.481 0.388 1.00 0.00 O ATOM 125 CB LEU A 8 3.332 7.479 -2.386 1.00 0.00 C ATOM 126 CG LEU A 8 3.182 7.030 -3.856 1.00 0.00 C ATOM 127 CD1 LEU A 8 2.550 5.631 -3.932 1.00 0.00 C ATOM 128 CD2 LEU A 8 2.311 8.031 -4.631 1.00 0.00 C ATOM 0 H LEU A 8 2.597 9.395 -0.865 1.00 0.00 H new ATOM 0 HA LEU A 8 1.182 7.323 -2.403 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.789 8.468 -2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.004 6.799 -1.862 1.00 0.00 H new ATOM 0 HG LEU A 8 4.175 6.994 -4.305 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.452 5.332 -4.976 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.184 4.916 -3.408 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.564 5.651 -3.467 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.213 7.703 -5.666 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.324 8.085 -4.173 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.778 9.016 -4.605 1.00 0.00 H new ATOM 140 N GLY A 9 1.012 5.478 -0.710 1.00 0.00 N ATOM 141 CA GLY A 9 0.873 4.396 0.319 1.00 0.00 C ATOM 142 C GLY A 9 -0.452 4.558 1.078 1.00 0.00 C ATOM 143 O GLY A 9 -1.114 3.576 1.368 1.00 0.00 O ATOM 0 H GLY A 9 0.366 5.405 -1.496 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.908 3.419 -0.162 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.709 4.438 1.017 1.00 0.00 H new ATOM 147 N LYS A 10 -0.845 5.795 1.391 1.00 0.00 N ATOM 148 CA LYS A 10 -2.139 6.046 2.124 1.00 0.00 C ATOM 149 C LYS A 10 -3.311 5.461 1.312 1.00 0.00 C ATOM 150 O LYS A 10 -3.311 5.534 0.093 1.00 0.00 O ATOM 151 CB LYS A 10 -2.346 7.559 2.314 1.00 0.00 C ATOM 152 CG LYS A 10 -3.025 7.825 3.662 1.00 0.00 C ATOM 153 CD LYS A 10 -3.044 9.331 3.936 1.00 0.00 C ATOM 154 CE LYS A 10 -3.521 9.594 5.367 1.00 0.00 C ATOM 155 NZ LYS A 10 -3.286 11.027 5.721 1.00 0.00 N ATOM 0 H LYS A 10 -0.316 6.637 1.165 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.098 5.566 3.102 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.387 8.075 2.272 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.957 7.956 1.504 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.042 7.434 3.652 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.491 7.306 4.459 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.047 9.748 3.793 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.703 9.830 3.226 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.581 9.356 5.457 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.989 8.945 6.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.611 11.202 6.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.270 11.240 5.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.813 11.638 5.065 1.00 0.00 H new ATOM 169 N HIS A 11 -4.274 4.841 1.995 1.00 0.00 N ATOM 170 CA HIS A 11 -5.454 4.174 1.323 1.00 0.00 C ATOM 171 C HIS A 11 -4.962 2.791 0.825 1.00 0.00 C ATOM 172 O HIS A 11 -4.229 2.139 1.550 1.00 0.00 O ATOM 173 CB HIS A 11 -6.011 5.083 0.188 1.00 0.00 C ATOM 174 CG HIS A 11 -7.519 5.048 0.180 1.00 0.00 C ATOM 175 ND1 HIS A 11 -8.245 3.862 0.171 1.00 0.00 N ATOM 176 CD2 HIS A 11 -8.453 6.054 0.177 1.00 0.00 C ATOM 177 CE1 HIS A 11 -9.550 4.186 0.163 1.00 0.00 C ATOM 178 NE2 HIS A 11 -9.732 5.508 0.166 1.00 0.00 N ATOM 0 H HIS A 11 -4.285 4.772 3.013 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.289 4.024 2.007 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.665 6.107 0.330 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -5.628 4.748 -0.776 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -8.228 7.110 0.182 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -10.353 3.464 0.155 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -10.620 6.011 0.161 1.00 0.00 H new ATOM 186 N LEU A 12 -5.339 2.347 -0.376 1.00 0.00 N ATOM 187 CA LEU A 12 -4.871 1.023 -0.946 1.00 0.00 C ATOM 188 C LEU A 12 -5.556 -0.169 -0.269 1.00 0.00 C ATOM 189 O LEU A 12 -5.541 -0.303 0.945 1.00 0.00 O ATOM 190 CB LEU A 12 -3.331 0.854 -0.795 1.00 0.00 C ATOM 191 CG LEU A 12 -2.565 1.646 -1.862 1.00 0.00 C ATOM 192 CD1 LEU A 12 -2.948 3.121 -1.859 1.00 0.00 C ATOM 193 CD2 LEU A 12 -1.069 1.524 -1.591 1.00 0.00 C ATOM 0 H LEU A 12 -5.966 2.863 -0.993 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.141 1.038 -2.002 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.024 1.188 0.196 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.072 -0.202 -0.870 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.821 1.232 -2.837 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.383 3.645 -2.629 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.015 3.220 -2.061 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.721 3.554 -0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.516 2.084 -2.345 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.844 1.926 -0.603 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.776 0.475 -1.631 1.00 0.00 H new ATOM 205 N ASN A 13 -6.103 -1.073 -1.066 1.00 0.00 N ATOM 206 CA ASN A 13 -6.729 -2.313 -0.505 1.00 0.00 C ATOM 207 C ASN A 13 -5.555 -3.236 -0.120 1.00 0.00 C ATOM 208 O ASN A 13 -5.274 -3.416 1.050 1.00 0.00 O ATOM 209 CB ASN A 13 -7.647 -2.960 -1.570 1.00 0.00 C ATOM 210 CG ASN A 13 -7.961 -4.424 -1.222 1.00 0.00 C ATOM 211 OD1 ASN A 13 -8.668 -4.699 -0.276 1.00 0.00 O ATOM 212 ND2 ASN A 13 -7.456 -5.381 -1.956 1.00 0.00 N ATOM 0 H ASN A 13 -6.139 -0.998 -2.083 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.355 -2.111 0.364 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.576 -2.394 -1.644 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.165 -2.911 -2.546 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.657 -6.356 -1.732 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.861 -5.153 -2.752 1.00 0.00 H new ATOM 219 N SER A 14 -4.836 -3.750 -1.117 1.00 0.00 N ATOM 220 CA SER A 14 -3.620 -4.607 -0.876 1.00 0.00 C ATOM 221 C SER A 14 -3.121 -5.159 -2.210 1.00 0.00 C ATOM 222 O SER A 14 -2.061 -4.786 -2.625 1.00 0.00 O ATOM 223 CB SER A 14 -3.898 -5.765 0.107 1.00 0.00 C ATOM 224 OG SER A 14 -2.697 -6.502 0.323 1.00 0.00 O ATOM 0 H SER A 14 -5.053 -3.603 -2.103 1.00 0.00 H new ATOM 0 HA SER A 14 -2.856 -3.979 -0.417 1.00 0.00 H new ATOM 0 HB2 SER A 14 -4.272 -5.372 1.053 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.672 -6.419 -0.294 1.00 0.00 H new ATOM 0 HG SER A 14 -2.872 -7.236 0.948 1.00 0.00 H new ATOM 230 N MET A 15 -3.878 -6.005 -2.908 1.00 0.00 N ATOM 231 CA MET A 15 -3.399 -6.504 -4.256 1.00 0.00 C ATOM 232 C MET A 15 -3.344 -5.314 -5.228 1.00 0.00 C ATOM 233 O MET A 15 -2.478 -5.274 -6.085 1.00 0.00 O ATOM 234 CB MET A 15 -4.318 -7.597 -4.810 1.00 0.00 C ATOM 235 CG MET A 15 -3.757 -8.975 -4.442 1.00 0.00 C ATOM 236 SD MET A 15 -4.606 -10.251 -5.406 1.00 0.00 S ATOM 237 CE MET A 15 -3.345 -10.458 -6.687 1.00 0.00 C ATOM 0 H MET A 15 -4.785 -6.362 -2.608 1.00 0.00 H new ATOM 0 HA MET A 15 -2.408 -6.943 -4.139 1.00 0.00 H new ATOM 0 HB2 MET A 15 -5.323 -7.482 -4.404 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.399 -7.504 -5.893 1.00 0.00 H new ATOM 0 HG2 MET A 15 -2.686 -9.008 -4.640 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.890 -9.161 -3.376 1.00 0.00 H new ATOM 0 HE1 MET A 15 -3.672 -11.214 -7.400 1.00 0.00 H new ATOM 0 HE2 MET A 15 -3.194 -9.511 -7.206 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.408 -10.773 -6.228 1.00 0.00 H new ATOM 247 N GLU A 16 -4.216 -4.307 -5.040 1.00 0.00 N ATOM 248 CA GLU A 16 -4.168 -3.055 -5.879 1.00 0.00 C ATOM 249 C GLU A 16 -2.729 -2.527 -5.845 1.00 0.00 C ATOM 250 O GLU A 16 -2.169 -2.128 -6.852 1.00 0.00 O ATOM 251 CB GLU A 16 -5.054 -1.959 -5.242 1.00 0.00 C ATOM 252 CG GLU A 16 -6.532 -2.170 -5.609 1.00 0.00 C ATOM 253 CD GLU A 16 -7.464 -1.455 -4.605 1.00 0.00 C ATOM 254 OE1 GLU A 16 -7.099 -0.401 -4.088 1.00 0.00 O ATOM 255 OE2 GLU A 16 -8.541 -1.975 -4.374 1.00 0.00 O ATOM 0 H GLU A 16 -4.954 -4.315 -4.336 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.509 -3.282 -6.889 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.938 -1.975 -4.158 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.727 -0.977 -5.583 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.717 -1.792 -6.614 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.757 -3.236 -5.623 1.00 0.00 H new ATOM 262 N ARG A 17 -2.155 -2.519 -4.650 1.00 0.00 N ATOM 263 CA ARG A 17 -0.781 -2.019 -4.436 1.00 0.00 C ATOM 264 C ARG A 17 0.034 -3.066 -3.647 1.00 0.00 C ATOM 265 O ARG A 17 0.636 -2.773 -2.640 1.00 0.00 O ATOM 266 CB ARG A 17 -0.896 -0.732 -3.651 1.00 0.00 C ATOM 267 CG ARG A 17 -1.240 0.421 -4.604 1.00 0.00 C ATOM 268 CD ARG A 17 -2.752 0.406 -4.866 1.00 0.00 C ATOM 269 NE ARG A 17 -3.262 1.788 -5.116 1.00 0.00 N ATOM 270 CZ ARG A 17 -4.475 1.960 -5.572 1.00 0.00 C ATOM 271 NH1 ARG A 17 -4.693 1.957 -6.864 1.00 0.00 N ATOM 272 NH2 ARG A 17 -5.467 2.133 -4.734 1.00 0.00 N ATOM 0 H ARG A 17 -2.613 -2.853 -3.802 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.270 -1.842 -5.383 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.667 -0.828 -2.886 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.041 -0.524 -3.135 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.941 1.374 -4.168 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.693 0.314 -5.541 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.970 -0.228 -5.726 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.269 -0.028 -4.010 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.666 2.595 -4.931 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.917 1.821 -7.512 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.639 2.091 -7.222 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.292 2.133 -3.729 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.415 2.268 -5.086 1.00 0.00 H new ATOM 286 N VAL A 18 0.050 -4.294 -4.104 1.00 0.00 N ATOM 287 CA VAL A 18 0.831 -5.384 -3.382 1.00 0.00 C ATOM 288 C VAL A 18 2.331 -5.065 -3.461 1.00 0.00 C ATOM 289 O VAL A 18 3.073 -5.300 -2.519 1.00 0.00 O ATOM 290 CB VAL A 18 0.501 -6.776 -3.959 1.00 0.00 C ATOM 291 CG1 VAL A 18 0.670 -6.773 -5.473 1.00 0.00 C ATOM 292 CG2 VAL A 18 1.408 -7.852 -3.339 1.00 0.00 C ATOM 0 H VAL A 18 -0.439 -4.603 -4.944 1.00 0.00 H new ATOM 0 HA VAL A 18 0.539 -5.409 -2.332 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.535 -7.008 -3.714 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.434 -7.761 -5.867 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.003 -6.037 -5.913 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.700 -6.519 -5.724 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.158 -8.826 -3.760 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.450 -7.619 -3.557 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.260 -7.875 -2.259 1.00 0.00 H new ATOM 302 N GLU A 19 2.738 -4.463 -4.550 1.00 0.00 N ATOM 303 CA GLU A 19 4.170 -4.009 -4.717 1.00 0.00 C ATOM 304 C GLU A 19 4.472 -2.982 -3.613 1.00 0.00 C ATOM 305 O GLU A 19 5.528 -3.003 -2.999 1.00 0.00 O ATOM 306 CB GLU A 19 4.373 -3.378 -6.106 1.00 0.00 C ATOM 307 CG GLU A 19 4.745 -4.465 -7.131 1.00 0.00 C ATOM 308 CD GLU A 19 3.568 -5.432 -7.351 1.00 0.00 C ATOM 309 OE1 GLU A 19 2.553 -5.002 -7.876 1.00 0.00 O ATOM 310 OE2 GLU A 19 3.704 -6.587 -6.983 1.00 0.00 O ATOM 0 H GLU A 19 2.136 -4.260 -5.348 1.00 0.00 H new ATOM 0 HA GLU A 19 4.847 -4.859 -4.636 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.462 -2.868 -6.419 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.160 -2.625 -6.061 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.022 -4.000 -8.077 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.616 -5.019 -6.781 1.00 0.00 H new ATOM 317 N TRP A 20 3.495 -2.146 -3.324 1.00 0.00 N ATOM 318 CA TRP A 20 3.593 -1.137 -2.214 1.00 0.00 C ATOM 319 C TRP A 20 3.738 -1.871 -0.891 1.00 0.00 C ATOM 320 O TRP A 20 4.502 -1.464 -0.034 1.00 0.00 O ATOM 321 CB TRP A 20 2.294 -0.287 -2.157 1.00 0.00 C ATOM 322 CG TRP A 20 2.123 0.409 -0.832 1.00 0.00 C ATOM 323 CD1 TRP A 20 2.883 1.408 -0.391 1.00 0.00 C ATOM 324 CD2 TRP A 20 1.142 0.164 0.220 1.00 0.00 C ATOM 325 NE1 TRP A 20 2.434 1.786 0.856 1.00 0.00 N ATOM 326 CE2 TRP A 20 1.361 1.067 1.265 1.00 0.00 C ATOM 327 CE3 TRP A 20 0.100 -0.731 0.358 1.00 0.00 C ATOM 328 CZ2 TRP A 20 0.569 1.089 2.411 1.00 0.00 C ATOM 329 CZ3 TRP A 20 -0.711 -0.728 1.505 1.00 0.00 C ATOM 330 CH2 TRP A 20 -0.478 0.187 2.530 1.00 0.00 C ATOM 0 H TRP A 20 2.608 -2.122 -3.828 1.00 0.00 H new ATOM 0 HA TRP A 20 4.452 -0.490 -2.394 1.00 0.00 H new ATOM 0 HB2 TRP A 20 2.313 0.455 -2.955 1.00 0.00 H new ATOM 0 HB3 TRP A 20 1.433 -0.930 -2.341 1.00 0.00 H new ATOM 0 HD1 TRP A 20 3.714 1.849 -0.922 1.00 0.00 H new ATOM 0 HE1 TRP A 20 2.863 2.527 1.411 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.095 -1.445 -0.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 0.768 1.801 3.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -1.519 -1.439 1.593 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -1.106 0.194 3.408 1.00 0.00 H new ATOM 341 N LEU A 21 2.966 -2.917 -0.720 1.00 0.00 N ATOM 342 CA LEU A 21 2.997 -3.668 0.574 1.00 0.00 C ATOM 343 C LEU A 21 4.383 -4.261 0.857 1.00 0.00 C ATOM 344 O LEU A 21 4.790 -4.364 2.000 1.00 0.00 O ATOM 345 CB LEU A 21 1.935 -4.782 0.631 1.00 0.00 C ATOM 346 CG LEU A 21 0.603 -4.254 1.218 1.00 0.00 C ATOM 347 CD1 LEU A 21 0.840 -3.175 2.310 1.00 0.00 C ATOM 348 CD2 LEU A 21 -0.207 -3.657 0.074 1.00 0.00 C ATOM 0 H LEU A 21 2.318 -3.282 -1.418 1.00 0.00 H new ATOM 0 HA LEU A 21 2.764 -2.936 1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.763 -5.176 -0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.302 -5.608 1.240 1.00 0.00 H new ATOM 0 HG LEU A 21 0.070 -5.079 1.691 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.120 -2.831 2.696 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.426 -3.603 3.123 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.380 -2.333 1.878 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.153 -3.276 0.458 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.354 -2.842 -0.382 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.402 -4.426 -0.674 1.00 0.00 H new ATOM 360 N ARG A 22 5.103 -4.616 -0.182 1.00 0.00 N ATOM 361 CA ARG A 22 6.493 -5.179 -0.033 1.00 0.00 C ATOM 362 C ARG A 22 7.387 -4.140 0.678 1.00 0.00 C ATOM 363 O ARG A 22 8.123 -4.473 1.593 1.00 0.00 O ATOM 364 CB ARG A 22 7.067 -5.486 -1.429 1.00 0.00 C ATOM 365 CG ARG A 22 7.762 -6.859 -1.438 1.00 0.00 C ATOM 366 CD ARG A 22 7.078 -7.798 -2.447 1.00 0.00 C ATOM 367 NE ARG A 22 7.049 -7.166 -3.810 1.00 0.00 N ATOM 368 CZ ARG A 22 6.044 -7.382 -4.627 1.00 0.00 C ATOM 369 NH1 ARG A 22 4.817 -7.118 -4.249 1.00 0.00 N ATOM 370 NH2 ARG A 22 6.273 -7.861 -5.824 1.00 0.00 N ATOM 0 H ARG A 22 4.783 -4.539 -1.147 1.00 0.00 H new ATOM 0 HA ARG A 22 6.461 -6.095 0.556 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.266 -5.473 -2.168 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.778 -4.711 -1.715 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.814 -6.740 -1.697 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.727 -7.298 -0.441 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.612 -8.747 -2.490 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.062 -8.018 -2.119 1.00 0.00 H new ATOM 0 HE ARG A 22 7.818 -6.563 -4.103 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.640 -6.743 -3.317 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.039 -7.287 -4.887 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.228 -8.064 -6.118 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.496 -8.031 -6.463 1.00 0.00 H new ATOM 384 N LYS A 23 7.296 -2.881 0.269 1.00 0.00 N ATOM 385 CA LYS A 23 8.103 -1.791 0.910 1.00 0.00 C ATOM 386 C LYS A 23 7.412 -1.301 2.202 1.00 0.00 C ATOM 387 O LYS A 23 8.086 -0.979 3.161 1.00 0.00 O ATOM 388 CB LYS A 23 8.249 -0.618 -0.074 1.00 0.00 C ATOM 389 CG LYS A 23 9.356 0.328 0.406 1.00 0.00 C ATOM 390 CD LYS A 23 9.606 1.408 -0.652 1.00 0.00 C ATOM 391 CE LYS A 23 10.831 2.248 -0.260 1.00 0.00 C ATOM 392 NZ LYS A 23 12.080 1.597 -0.764 1.00 0.00 N ATOM 0 H LYS A 23 6.689 -2.569 -0.489 1.00 0.00 H new ATOM 0 HA LYS A 23 9.088 -2.182 1.165 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.485 -0.994 -1.069 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.305 -0.078 -0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.069 0.790 1.351 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.272 -0.233 0.591 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.767 0.945 -1.626 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.729 2.049 -0.745 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.742 3.252 -0.675 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.878 2.354 0.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.904 2.172 -0.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 12.169 0.648 -0.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.037 1.518 -1.800 1.00 0.00 H new ATOM 406 N LYS A 24 6.081 -1.237 2.231 1.00 0.00 N ATOM 407 CA LYS A 24 5.351 -0.760 3.462 1.00 0.00 C ATOM 408 C LYS A 24 5.587 -1.727 4.643 1.00 0.00 C ATOM 409 O LYS A 24 5.753 -1.282 5.767 1.00 0.00 O ATOM 410 CB LYS A 24 3.840 -0.623 3.173 1.00 0.00 C ATOM 411 CG LYS A 24 3.159 0.162 4.311 1.00 0.00 C ATOM 412 CD LYS A 24 3.458 1.667 4.177 1.00 0.00 C ATOM 413 CE LYS A 24 4.715 2.032 4.980 1.00 0.00 C ATOM 414 NZ LYS A 24 4.541 3.365 5.629 1.00 0.00 N ATOM 0 H LYS A 24 5.477 -1.496 1.451 1.00 0.00 H new ATOM 0 HA LYS A 24 5.743 0.220 3.736 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.687 -0.110 2.223 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.388 -1.610 3.079 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.082 -0.005 4.284 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.514 -0.202 5.275 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.601 1.925 3.128 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.608 2.247 4.535 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.905 1.272 5.738 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.584 2.050 4.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.421 3.633 6.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.314 4.076 4.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.766 3.316 6.321 1.00 0.00 H new ATOM 428 N LEU A 25 5.630 -3.030 4.395 1.00 0.00 N ATOM 429 CA LEU A 25 5.891 -4.022 5.499 1.00 0.00 C ATOM 430 C LEU A 25 7.319 -3.805 6.043 1.00 0.00 C ATOM 431 O LEU A 25 7.525 -3.779 7.246 1.00 0.00 O ATOM 432 CB LEU A 25 5.751 -5.455 4.956 1.00 0.00 C ATOM 433 CG LEU A 25 5.581 -6.447 6.119 1.00 0.00 C ATOM 434 CD1 LEU A 25 4.098 -6.574 6.481 1.00 0.00 C ATOM 435 CD2 LEU A 25 6.122 -7.818 5.699 1.00 0.00 C ATOM 0 H LEU A 25 5.495 -3.444 3.473 1.00 0.00 H new ATOM 0 HA LEU A 25 5.167 -3.877 6.301 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.893 -5.516 4.287 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.632 -5.718 4.370 1.00 0.00 H new ATOM 0 HG LEU A 25 6.132 -6.084 6.986 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.984 -7.278 7.305 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.712 -5.600 6.780 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.542 -6.935 5.616 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.003 -8.524 6.521 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.570 -8.177 4.830 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.179 -7.730 5.446 1.00 0.00 H new ATOM 447 N GLN A 26 8.293 -3.619 5.159 1.00 0.00 N ATOM 448 CA GLN A 26 9.714 -3.369 5.603 1.00 0.00 C ATOM 449 C GLN A 26 9.853 -1.966 6.227 1.00 0.00 C ATOM 450 O GLN A 26 10.684 -1.748 7.092 1.00 0.00 O ATOM 451 CB GLN A 26 10.666 -3.498 4.405 1.00 0.00 C ATOM 452 CG GLN A 26 10.727 -4.958 3.940 1.00 0.00 C ATOM 453 CD GLN A 26 11.661 -5.075 2.732 1.00 0.00 C ATOM 454 OE1 GLN A 26 11.242 -4.889 1.607 1.00 0.00 O ATOM 455 NE2 GLN A 26 12.921 -5.373 2.915 1.00 0.00 N ATOM 0 H GLN A 26 8.159 -3.631 4.148 1.00 0.00 H new ATOM 0 HA GLN A 26 9.974 -4.112 6.357 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.325 -2.861 3.589 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.662 -3.154 4.683 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.083 -5.594 4.751 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.729 -5.308 3.676 1.00 0.00 H new ATOM 0 HE21 GLN A 26 13.276 -5.530 3.858 1.00 0.00 H new ATOM 0 HE22 GLN A 26 13.549 -5.449 2.115 1.00 0.00 H new ATOM 464 N ASP A 27 9.031 -1.037 5.796 1.00 0.00 N ATOM 465 CA ASP A 27 9.050 0.365 6.334 1.00 0.00 C ATOM 466 C ASP A 27 8.482 0.361 7.769 1.00 0.00 C ATOM 467 O ASP A 27 9.166 0.742 8.704 1.00 0.00 O ATOM 468 CB ASP A 27 8.192 1.266 5.417 1.00 0.00 C ATOM 469 CG ASP A 27 8.283 2.731 5.858 1.00 0.00 C ATOM 470 OD1 ASP A 27 9.207 3.402 5.435 1.00 0.00 O ATOM 471 OD2 ASP A 27 7.416 3.160 6.604 1.00 0.00 O ATOM 0 H ASP A 27 8.328 -1.196 5.074 1.00 0.00 H new ATOM 0 HA ASP A 27 10.070 0.750 6.358 1.00 0.00 H new ATOM 0 HB2 ASP A 27 8.530 1.170 4.385 1.00 0.00 H new ATOM 0 HB3 ASP A 27 7.153 0.937 5.444 1.00 0.00 H new ATOM 476 N VAL A 28 7.245 -0.081 7.939 1.00 0.00 N ATOM 477 CA VAL A 28 6.617 -0.135 9.304 1.00 0.00 C ATOM 478 C VAL A 28 5.759 -1.410 9.426 1.00 0.00 C ATOM 479 O VAL A 28 4.574 -1.416 9.117 1.00 0.00 O ATOM 480 CB VAL A 28 5.756 1.126 9.585 1.00 0.00 C ATOM 481 CG1 VAL A 28 6.663 2.298 9.969 1.00 0.00 C ATOM 482 CG2 VAL A 28 4.921 1.516 8.355 1.00 0.00 C ATOM 0 H VAL A 28 6.644 -0.407 7.182 1.00 0.00 H new ATOM 0 HA VAL A 28 7.413 -0.159 10.048 1.00 0.00 H new ATOM 0 HB VAL A 28 5.078 0.893 10.406 1.00 0.00 H new ATOM 0 HG11 VAL A 28 6.054 3.180 10.165 1.00 0.00 H new ATOM 0 HG12 VAL A 28 7.229 2.042 10.864 1.00 0.00 H new ATOM 0 HG13 VAL A 28 7.353 2.508 9.151 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.329 2.402 8.583 1.00 0.00 H new ATOM 0 HG22 VAL A 28 5.585 1.729 7.517 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.256 0.694 8.091 1.00 0.00 H new ATOM 492 N HIS A 29 6.360 -2.488 9.891 1.00 0.00 N ATOM 493 CA HIS A 29 5.604 -3.786 10.069 1.00 0.00 C ATOM 494 C HIS A 29 4.676 -3.698 11.309 1.00 0.00 C ATOM 495 O HIS A 29 3.627 -4.319 11.328 1.00 0.00 O ATOM 496 CB HIS A 29 6.577 -4.986 10.204 1.00 0.00 C ATOM 497 CG HIS A 29 7.562 -4.790 11.337 1.00 0.00 C ATOM 498 ND1 HIS A 29 8.796 -4.183 11.148 1.00 0.00 N ATOM 499 CD2 HIS A 29 7.508 -5.117 12.669 1.00 0.00 C ATOM 500 CE1 HIS A 29 9.424 -4.163 12.337 1.00 0.00 C ATOM 501 NE2 HIS A 29 8.683 -4.721 13.298 1.00 0.00 N ATOM 0 H HIS A 29 7.344 -2.528 10.156 1.00 0.00 H new ATOM 0 HA HIS A 29 4.993 -3.949 9.181 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.006 -5.899 10.373 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.121 -5.119 9.269 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.678 -5.608 13.155 1.00 0.00 H new ATOM 0 HE1 HIS A 29 10.408 -3.746 12.496 1.00 0.00 H new ATOM 0 HE2 HIS A 29 8.927 -4.833 14.282 1.00 0.00 H new ATOM 509 N ASN A 30 5.059 -2.917 12.330 1.00 0.00 N ATOM 510 CA ASN A 30 4.227 -2.743 13.585 1.00 0.00 C ATOM 511 C ASN A 30 4.163 -4.048 14.415 1.00 0.00 C ATOM 512 O ASN A 30 4.492 -5.124 13.938 1.00 0.00 O ATOM 513 CB ASN A 30 2.801 -2.281 13.218 1.00 0.00 C ATOM 514 CG ASN A 30 2.356 -1.169 14.175 1.00 0.00 C ATOM 515 OD1 ASN A 30 1.845 -1.440 15.242 1.00 0.00 O ATOM 516 ND2 ASN A 30 2.532 0.082 13.840 1.00 0.00 N ATOM 0 H ASN A 30 5.931 -2.388 12.336 1.00 0.00 H new ATOM 0 HA ASN A 30 4.709 -1.981 14.198 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.779 -1.920 12.190 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.110 -3.122 13.276 1.00 0.00 H new ATOM 0 HD21 ASN A 30 2.240 0.826 14.474 1.00 0.00 H new ATOM 0 HD22 ASN A 30 2.961 0.315 12.944 1.00 0.00 H new ATOM 523 N PHE A 31 3.727 -3.946 15.664 1.00 0.00 N ATOM 524 CA PHE A 31 3.618 -5.153 16.547 1.00 0.00 C ATOM 525 C PHE A 31 2.307 -5.895 16.221 1.00 0.00 C ATOM 526 O PHE A 31 1.269 -5.654 16.822 1.00 0.00 O ATOM 527 CB PHE A 31 3.651 -4.725 18.031 1.00 0.00 C ATOM 528 CG PHE A 31 3.793 -5.946 18.921 1.00 0.00 C ATOM 529 CD1 PHE A 31 5.055 -6.512 19.141 1.00 0.00 C ATOM 530 CD2 PHE A 31 2.659 -6.515 19.519 1.00 0.00 C ATOM 531 CE1 PHE A 31 5.184 -7.641 19.959 1.00 0.00 C ATOM 532 CE2 PHE A 31 2.789 -7.643 20.336 1.00 0.00 C ATOM 533 CZ PHE A 31 4.050 -8.206 20.555 1.00 0.00 C ATOM 0 H PHE A 31 3.443 -3.070 16.103 1.00 0.00 H new ATOM 0 HA PHE A 31 4.460 -5.822 16.369 1.00 0.00 H new ATOM 0 HB2 PHE A 31 4.483 -4.041 18.202 1.00 0.00 H new ATOM 0 HB3 PHE A 31 2.738 -4.186 18.283 1.00 0.00 H new ATOM 0 HD1 PHE A 31 5.929 -6.077 18.679 1.00 0.00 H new ATOM 0 HD2 PHE A 31 1.684 -6.082 19.349 1.00 0.00 H new ATOM 0 HE1 PHE A 31 6.158 -8.076 20.130 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.915 -8.079 20.798 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.149 -9.078 21.185 1.00 0.00 H new ATOM 543 N VAL A 32 2.362 -6.797 15.262 1.00 0.00 N ATOM 544 CA VAL A 32 1.144 -7.582 14.863 1.00 0.00 C ATOM 545 C VAL A 32 1.293 -9.024 15.411 1.00 0.00 C ATOM 546 O VAL A 32 1.298 -9.995 14.666 1.00 0.00 O ATOM 547 CB VAL A 32 0.990 -7.575 13.318 1.00 0.00 C ATOM 548 CG1 VAL A 32 -0.399 -8.100 12.932 1.00 0.00 C ATOM 549 CG2 VAL A 32 1.144 -6.145 12.773 1.00 0.00 C ATOM 0 H VAL A 32 3.206 -7.024 14.735 1.00 0.00 H new ATOM 0 HA VAL A 32 0.244 -7.132 15.282 1.00 0.00 H new ATOM 0 HB VAL A 32 1.764 -8.214 12.892 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.502 -8.093 11.847 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.519 -9.119 13.301 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.165 -7.462 13.373 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.034 -6.155 11.689 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.378 -5.505 13.210 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.130 -5.760 13.034 1.00 0.00 H new ATOM 559 N ALA A 33 1.421 -9.154 16.723 1.00 0.00 N ATOM 560 CA ALA A 33 1.574 -10.502 17.362 1.00 0.00 C ATOM 561 C ALA A 33 0.499 -10.665 18.449 1.00 0.00 C ATOM 562 O ALA A 33 0.632 -10.152 19.553 1.00 0.00 O ATOM 563 CB ALA A 33 2.979 -10.623 17.970 1.00 0.00 C ATOM 0 H ALA A 33 1.425 -8.372 17.378 1.00 0.00 H new ATOM 0 HA ALA A 33 1.449 -11.288 16.617 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.091 -11.603 18.435 1.00 0.00 H new ATOM 0 HB2 ALA A 33 3.726 -10.506 17.185 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.118 -9.846 18.722 1.00 0.00 H new ATOM 569 N LEU A 34 -0.576 -11.360 18.127 1.00 0.00 N ATOM 570 CA LEU A 34 -1.700 -11.565 19.112 1.00 0.00 C ATOM 571 C LEU A 34 -2.541 -12.803 18.725 1.00 0.00 C ATOM 572 O LEU A 34 -2.828 -13.591 19.610 1.00 0.00 O ATOM 573 CB LEU A 34 -2.601 -10.305 19.174 1.00 0.00 C ATOM 574 CG LEU A 34 -2.921 -9.771 17.759 1.00 0.00 C ATOM 575 CD1 LEU A 34 -4.430 -9.560 17.614 1.00 0.00 C ATOM 576 CD2 LEU A 34 -2.194 -8.439 17.532 1.00 0.00 C ATOM 577 OXT LEU A 34 -2.883 -12.945 17.556 1.00 0.00 O ATOM 0 H LEU A 34 -0.724 -11.797 17.217 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.266 -11.734 20.098 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.529 -10.545 19.693 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.103 -9.528 19.754 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.585 -10.498 17.019 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.650 -9.184 16.615 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -4.946 -10.508 17.767 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.769 -8.838 18.357 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.422 -8.066 16.534 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.524 -7.713 18.275 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.119 -8.591 17.626 1.00 0.00 H new TER 589 LEU A 34