USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 512 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 56 LYS NZ :NH3+ -164:sc= 0.584 (180deg=0.158) USER MOD Set 1.2: A 60 HIS : no HD1:sc= -1.88 K(o=-1.3,f=-2.4!) USER MOD Single : A 7 LYS NZ :NH3+ 169:sc= -0.0107 (180deg=-0.129) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.282 K(o=-0.28,f=-1.1) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 22 TYR OH : rot -144:sc= -1.42 USER MOD Single : A 23 MET CE :methyl 167:sc= 0 (180deg=-0.173) USER MOD Single : A 26 SER OG : rot -99:sc= 0.368 USER MOD Single : A 27 GLN : amide:sc= -7.33! C(o=-7.3!,f=-4.1!) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.733 K(o=-0.73,f=-0.16) USER MOD Single : A 38 MET CE :methyl -174:sc= 0 (180deg=-0.0249) USER MOD Single : A 39 SER OG : rot 180:sc= -0.0795 USER MOD Single : A 43 ASN : amide:sc= 0.443 K(o=0.44,f=-1.7) USER MOD Single : A 45 GLN : amide:sc= 0.824 K(o=0.82,f=-0.9) USER MOD Single : A 50 SER OG : rot 23:sc= 0.446 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 162:sc= -0.0206 (180deg=-0.304) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -170:sc=-0.00201 (180deg=-0.111) USER MOD Single : A 64 LYS NZ :NH3+ -157:sc= 1.08 (180deg=0.729) USER MOD Single : A 68 SER OG : rot 172:sc= 1.51 USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=-0.096) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.306 0.693 -9.962 1.00 0.00 N ATOM 74 CA PRO A 6 -3.887 0.501 -9.705 1.00 0.00 C ATOM 75 C PRO A 6 -3.333 -0.807 -10.267 1.00 0.00 C ATOM 76 O PRO A 6 -2.169 -0.860 -10.669 1.00 0.00 O ATOM 77 CB PRO A 6 -3.756 0.513 -8.181 1.00 0.00 C ATOM 78 CG PRO A 6 -4.900 1.414 -7.736 1.00 0.00 C ATOM 79 CD PRO A 6 -5.998 1.078 -8.741 1.00 0.00 C ATOM 0 HA PRO A 6 -3.311 1.284 -10.199 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.847 -0.489 -7.762 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.789 0.904 -7.864 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.209 1.202 -6.712 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.624 2.468 -7.774 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.629 0.268 -8.376 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.648 1.936 -8.913 1.00 0.00 H new ATOM 87 N LYS A 7 -4.162 -1.857 -10.297 1.00 0.00 N ATOM 88 CA LYS A 7 -3.739 -3.185 -10.727 1.00 0.00 C ATOM 89 C LYS A 7 -2.988 -3.117 -12.049 1.00 0.00 C ATOM 90 O LYS A 7 -2.074 -3.906 -12.278 1.00 0.00 O ATOM 91 CB LYS A 7 -4.963 -4.101 -10.844 1.00 0.00 C ATOM 92 CG LYS A 7 -5.677 -4.254 -9.499 1.00 0.00 C ATOM 93 CD LYS A 7 -6.912 -5.142 -9.669 1.00 0.00 C ATOM 94 CE LYS A 7 -7.645 -5.336 -8.338 1.00 0.00 C ATOM 95 NZ LYS A 7 -8.174 -4.064 -7.809 1.00 0.00 N1+ ATOM 0 H LYS A 7 -5.143 -1.805 -10.023 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.057 -3.595 -9.982 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.655 -3.693 -11.581 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.653 -5.081 -11.206 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.001 -4.692 -8.765 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.970 -3.276 -9.119 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.588 -4.693 -10.397 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.613 -6.112 -10.067 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.465 -6.041 -8.475 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.964 -5.777 -7.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.816 -4.259 -7.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.386 -3.470 -7.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.693 -3.565 -8.559 1.00 0.00 H new ATOM 109 N ASN A 8 -3.368 -2.175 -12.918 1.00 0.00 N ATOM 110 CA ASN A 8 -2.676 -1.935 -14.171 1.00 0.00 C ATOM 111 C ASN A 8 -1.191 -1.658 -13.927 1.00 0.00 C ATOM 112 O ASN A 8 -0.349 -2.429 -14.379 1.00 0.00 O ATOM 113 CB ASN A 8 -3.330 -0.768 -14.916 1.00 0.00 C ATOM 114 CG ASN A 8 -4.748 -1.079 -15.371 1.00 0.00 C ATOM 115 OD1 ASN A 8 -5.194 -2.223 -15.345 1.00 0.00 O ATOM 116 ND2 ASN A 8 -5.475 -0.051 -15.797 1.00 0.00 N ATOM 0 H ASN A 8 -4.167 -1.560 -12.764 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.753 -2.830 -14.788 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.345 0.108 -14.268 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.723 -0.511 -15.784 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.433 -0.200 -16.115 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.075 0.887 -15.806 1.00 0.00 H new ATOM 123 N ALA A 9 -0.866 -0.566 -13.217 1.00 0.00 N ATOM 124 CA ALA A 9 0.521 -0.225 -12.936 1.00 0.00 C ATOM 125 C ALA A 9 1.251 -1.370 -12.243 1.00 0.00 C ATOM 126 O ALA A 9 2.367 -1.706 -12.644 1.00 0.00 O ATOM 127 CB ALA A 9 0.605 1.052 -12.099 1.00 0.00 C ATOM 0 H ALA A 9 -1.548 0.088 -12.832 1.00 0.00 H new ATOM 0 HA ALA A 9 1.016 -0.048 -13.891 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.650 1.289 -11.900 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.144 1.875 -12.644 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.081 0.903 -11.155 1.00 0.00 H new ATOM 133 N LEU A 10 0.641 -1.974 -11.210 1.00 0.00 N ATOM 134 CA LEU A 10 1.319 -3.032 -10.480 1.00 0.00 C ATOM 135 C LEU A 10 1.749 -4.154 -11.428 1.00 0.00 C ATOM 136 O LEU A 10 2.937 -4.434 -11.567 1.00 0.00 O ATOM 137 CB LEU A 10 0.465 -3.561 -9.320 1.00 0.00 C ATOM 138 CG LEU A 10 0.320 -2.625 -8.101 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.580 -1.802 -7.829 1.00 0.00 C ATOM 140 CD2 LEU A 10 -0.823 -1.631 -8.258 1.00 0.00 C ATOM 0 H LEU A 10 -0.296 -1.749 -10.876 1.00 0.00 H new ATOM 0 HA LEU A 10 2.220 -2.608 -10.036 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.531 -3.784 -9.702 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.894 -4.503 -8.980 1.00 0.00 H new ATOM 0 HG LEU A 10 0.126 -3.304 -7.271 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.417 -1.164 -6.961 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.417 -2.472 -7.635 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.805 -1.183 -8.698 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.879 -0.998 -7.372 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.647 -1.010 -9.137 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.762 -2.172 -8.377 1.00 0.00 H new ATOM 152 N MET A 11 0.770 -4.785 -12.078 1.00 0.00 N ATOM 153 CA MET A 11 1.005 -5.864 -13.031 1.00 0.00 C ATOM 154 C MET A 11 1.940 -5.460 -14.164 1.00 0.00 C ATOM 155 O MET A 11 2.807 -6.243 -14.542 1.00 0.00 O ATOM 156 CB MET A 11 -0.325 -6.376 -13.575 1.00 0.00 C ATOM 157 CG MET A 11 -1.092 -6.987 -12.410 1.00 0.00 C ATOM 158 SD MET A 11 -2.746 -7.587 -12.800 1.00 0.00 S ATOM 159 CE MET A 11 -3.173 -8.014 -11.096 1.00 0.00 C ATOM 0 H MET A 11 -0.217 -4.557 -11.955 1.00 0.00 H new ATOM 0 HA MET A 11 1.509 -6.668 -12.494 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.894 -5.562 -14.024 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.159 -7.118 -14.356 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.509 -7.816 -12.009 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.172 -6.241 -11.619 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.184 -8.421 -11.065 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.470 -8.758 -10.720 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.123 -7.121 -10.474 1.00 0.00 H new ATOM 169 N GLN A 12 1.777 -4.254 -14.709 1.00 0.00 N ATOM 170 CA GLN A 12 2.626 -3.778 -15.785 1.00 0.00 C ATOM 171 C GLN A 12 4.099 -3.838 -15.379 1.00 0.00 C ATOM 172 O GLN A 12 4.917 -4.424 -16.087 1.00 0.00 O ATOM 173 CB GLN A 12 2.179 -2.383 -16.205 1.00 0.00 C ATOM 174 CG GLN A 12 2.940 -1.964 -17.459 1.00 0.00 C ATOM 175 CD GLN A 12 2.383 -0.682 -18.070 1.00 0.00 C ATOM 176 OE1 GLN A 12 1.543 -0.008 -17.482 1.00 0.00 O ATOM 177 NE2 GLN A 12 2.852 -0.334 -19.265 1.00 0.00 N ATOM 0 H GLN A 12 1.059 -3.591 -14.416 1.00 0.00 H new ATOM 0 HA GLN A 12 2.525 -4.429 -16.654 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.106 -2.375 -16.398 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.363 -1.672 -15.400 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.992 -1.820 -17.212 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.893 -2.766 -18.196 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.550 -0.916 -19.728 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.513 0.515 -19.718 1.00 0.00 H new ATOM 186 N LEU A 13 4.439 -3.226 -14.237 1.00 0.00 N ATOM 187 CA LEU A 13 5.785 -3.312 -13.693 1.00 0.00 C ATOM 188 C LEU A 13 6.195 -4.770 -13.514 1.00 0.00 C ATOM 189 O LEU A 13 7.294 -5.154 -13.896 1.00 0.00 O ATOM 190 CB LEU A 13 5.879 -2.558 -12.368 1.00 0.00 C ATOM 191 CG LEU A 13 7.254 -2.771 -11.709 1.00 0.00 C ATOM 192 CD1 LEU A 13 8.405 -2.270 -12.575 1.00 0.00 C ATOM 193 CD2 LEU A 13 7.284 -2.015 -10.388 1.00 0.00 C ATOM 0 H LEU A 13 3.794 -2.668 -13.678 1.00 0.00 H new ATOM 0 HA LEU A 13 6.473 -2.846 -14.399 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.714 -1.494 -12.538 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.092 -2.899 -11.695 1.00 0.00 H new ATOM 0 HG LEU A 13 7.386 -3.844 -11.566 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.350 -2.446 -12.061 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.404 -2.804 -13.525 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.285 -1.202 -12.758 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.253 -2.157 -9.909 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.123 -0.953 -10.573 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.498 -2.393 -9.734 1.00 0.00 H new ATOM 205 N ASN A 14 5.313 -5.588 -12.935 1.00 0.00 N ATOM 206 CA ASN A 14 5.610 -6.989 -12.696 1.00 0.00 C ATOM 207 C ASN A 14 6.004 -7.672 -14.004 1.00 0.00 C ATOM 208 O ASN A 14 6.957 -8.449 -14.044 1.00 0.00 O ATOM 209 CB ASN A 14 4.400 -7.659 -12.050 1.00 0.00 C ATOM 210 CG ASN A 14 4.699 -9.104 -11.685 1.00 0.00 C ATOM 211 OD1 ASN A 14 5.750 -9.405 -11.126 1.00 0.00 O ATOM 212 ND2 ASN A 14 3.778 -10.010 -12.000 1.00 0.00 N ATOM 0 H ASN A 14 4.386 -5.296 -12.625 1.00 0.00 H new ATOM 0 HA ASN A 14 6.455 -7.079 -12.013 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.111 -7.108 -11.155 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.553 -7.622 -12.735 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.933 -10.993 -11.777 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.917 -9.722 -12.464 1.00 0.00 H new ATOM 219 N GLU A 15 5.259 -7.369 -15.073 1.00 0.00 N ATOM 220 CA GLU A 15 5.526 -7.865 -16.409 1.00 0.00 C ATOM 221 C GLU A 15 6.946 -7.518 -16.839 1.00 0.00 C ATOM 222 O GLU A 15 7.760 -8.410 -17.071 1.00 0.00 O ATOM 223 CB GLU A 15 4.494 -7.276 -17.375 1.00 0.00 C ATOM 224 CG GLU A 15 4.604 -7.927 -18.753 1.00 0.00 C ATOM 225 CD GLU A 15 3.568 -7.347 -19.716 1.00 0.00 C ATOM 226 OE1 GLU A 15 2.358 -7.481 -19.421 1.00 0.00 O ATOM 227 OE2 GLU A 15 3.990 -6.772 -20.744 1.00 0.00 O1- ATOM 0 H GLU A 15 4.442 -6.761 -15.023 1.00 0.00 H new ATOM 0 HA GLU A 15 5.442 -8.952 -16.419 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.490 -7.425 -16.977 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.645 -6.200 -17.463 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.606 -7.772 -19.154 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.460 -9.004 -18.663 1.00 0.00 H new ATOM 296 N LEU A 20 12.772 -7.276 -8.842 1.00 0.00 N ATOM 297 CA LEU A 20 13.337 -5.962 -8.545 1.00 0.00 C ATOM 298 C LEU A 20 13.173 -5.657 -7.066 1.00 0.00 C ATOM 299 O LEU A 20 12.763 -6.542 -6.315 1.00 0.00 O ATOM 300 CB LEU A 20 12.710 -4.887 -9.423 1.00 0.00 C ATOM 301 CG LEU A 20 11.231 -4.542 -9.216 1.00 0.00 C ATOM 302 CD1 LEU A 20 10.329 -5.743 -8.979 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.083 -3.625 -8.011 1.00 0.00 C ATOM 0 HA LEU A 20 14.403 -5.970 -8.773 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.286 -3.971 -9.287 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.837 -5.192 -10.462 1.00 0.00 H new ATOM 0 HG LEU A 20 10.917 -4.070 -10.147 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.302 -5.405 -8.843 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.380 -6.412 -9.838 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.658 -6.274 -8.086 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.030 -3.381 -7.866 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.465 -4.128 -7.122 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.648 -2.708 -8.180 1.00 0.00 H new ATOM 315 N GLN A 21 13.482 -4.430 -6.632 1.00 0.00 N ATOM 316 CA GLN A 21 13.353 -4.147 -5.212 1.00 0.00 C ATOM 317 C GLN A 21 12.549 -2.887 -4.915 1.00 0.00 C ATOM 318 O GLN A 21 12.740 -1.850 -5.545 1.00 0.00 O ATOM 319 CB GLN A 21 14.749 -4.040 -4.588 1.00 0.00 C ATOM 320 CG GLN A 21 15.638 -5.207 -5.018 1.00 0.00 C ATOM 321 CD GLN A 21 16.925 -5.293 -4.203 1.00 0.00 C ATOM 322 OE1 GLN A 21 17.107 -4.572 -3.226 1.00 0.00 O ATOM 323 NE2 GLN A 21 17.833 -6.182 -4.601 1.00 0.00 N ATOM 0 H GLN A 21 13.806 -3.658 -7.214 1.00 0.00 H new ATOM 0 HA GLN A 21 12.797 -4.974 -4.770 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.212 -3.099 -4.885 1.00 0.00 H new ATOM 0 HB3 GLN A 21 14.664 -4.025 -3.501 1.00 0.00 H new ATOM 0 HG2 GLN A 21 15.083 -6.139 -4.914 1.00 0.00 H new ATOM 0 HG3 GLN A 21 15.887 -5.100 -6.074 1.00 0.00 H new ATOM 0 HE21 GLN A 21 17.651 -6.766 -5.417 1.00 0.00 H new ATOM 0 HE22 GLN A 21 18.710 -6.279 -4.090 1.00 0.00 H new ATOM 332 N TYR A 22 11.641 -2.990 -3.937 1.00 0.00 N ATOM 333 CA TYR A 22 10.922 -1.852 -3.386 1.00 0.00 C ATOM 334 C TYR A 22 11.474 -1.585 -1.994 1.00 0.00 C ATOM 335 O TYR A 22 11.669 -2.509 -1.207 1.00 0.00 O ATOM 336 CB TYR A 22 9.415 -2.129 -3.307 1.00 0.00 C ATOM 337 CG TYR A 22 8.637 -1.677 -4.523 1.00 0.00 C ATOM 338 CD1 TYR A 22 8.731 -2.424 -5.704 1.00 0.00 C ATOM 339 CD2 TYR A 22 7.830 -0.524 -4.483 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.047 -2.021 -6.856 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.178 -0.092 -5.644 1.00 0.00 C ATOM 342 CZ TYR A 22 7.284 -0.839 -6.832 1.00 0.00 C ATOM 343 OH TYR A 22 6.651 -0.414 -7.955 1.00 0.00 O ATOM 0 H TYR A 22 11.387 -3.879 -3.506 1.00 0.00 H new ATOM 0 HA TYR A 22 11.060 -0.986 -4.033 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.260 -3.199 -3.168 1.00 0.00 H new ATOM 0 HB3 TYR A 22 9.011 -1.631 -2.425 1.00 0.00 H new ATOM 0 HD1 TYR A 22 9.336 -3.318 -5.726 1.00 0.00 H new ATOM 0 HD2 TYR A 22 7.714 0.025 -3.560 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.104 -2.613 -7.757 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.593 0.816 -5.628 1.00 0.00 H new ATOM 0 HH TYR A 22 6.673 0.565 -7.992 1.00 0.00 H new ATOM 353 N MET A 23 11.723 -0.309 -1.705 1.00 0.00 N ATOM 354 CA MET A 23 12.232 0.139 -0.416 1.00 0.00 C ATOM 355 C MET A 23 11.451 1.362 0.061 1.00 0.00 C ATOM 356 O MET A 23 11.081 2.221 -0.734 1.00 0.00 O ATOM 357 CB MET A 23 13.744 0.380 -0.493 1.00 0.00 C ATOM 358 CG MET A 23 14.121 1.476 -1.487 1.00 0.00 C ATOM 359 SD MET A 23 15.896 1.614 -1.808 1.00 0.00 S ATOM 360 CE MET A 23 16.090 0.161 -2.874 1.00 0.00 C ATOM 0 H MET A 23 11.574 0.450 -2.370 1.00 0.00 H new ATOM 0 HA MET A 23 12.082 -0.641 0.331 1.00 0.00 H new ATOM 0 HB2 MET A 23 14.115 0.650 0.496 1.00 0.00 H new ATOM 0 HB3 MET A 23 14.241 -0.548 -0.777 1.00 0.00 H new ATOM 0 HG2 MET A 23 13.607 1.287 -2.430 1.00 0.00 H new ATOM 0 HG3 MET A 23 13.757 2.432 -1.111 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.062 0.197 -3.365 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.022 -0.744 -2.271 1.00 0.00 H new ATOM 0 HE3 MET A 23 15.303 0.155 -3.628 1.00 0.00 H new ATOM 370 N LEU A 24 11.197 1.441 1.369 1.00 0.00 N ATOM 371 CA LEU A 24 10.320 2.447 1.943 1.00 0.00 C ATOM 372 C LEU A 24 11.148 3.526 2.630 1.00 0.00 C ATOM 373 O LEU A 24 12.049 3.253 3.424 1.00 0.00 O ATOM 374 CB LEU A 24 9.359 1.746 2.913 1.00 0.00 C ATOM 375 CG LEU A 24 8.327 2.647 3.613 1.00 0.00 C ATOM 376 CD1 LEU A 24 8.911 3.415 4.798 1.00 0.00 C ATOM 377 CD2 LEU A 24 7.634 3.635 2.674 1.00 0.00 C ATOM 0 H LEU A 24 11.598 0.804 2.057 1.00 0.00 H new ATOM 0 HA LEU A 24 9.734 2.943 1.169 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.822 0.972 2.365 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.950 1.243 3.678 1.00 0.00 H new ATOM 0 HG LEU A 24 7.579 1.944 3.979 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.135 4.032 5.250 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.290 2.710 5.538 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.726 4.052 4.453 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.921 4.235 3.239 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.379 4.288 2.220 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.108 3.086 1.893 1.00 0.00 H new ATOM 389 N LEU A 25 10.797 4.766 2.291 1.00 0.00 N ATOM 390 CA LEU A 25 11.302 6.008 2.837 1.00 0.00 C ATOM 391 C LEU A 25 10.080 6.761 3.347 1.00 0.00 C ATOM 392 O LEU A 25 8.969 6.263 3.190 1.00 0.00 O ATOM 393 CB LEU A 25 12.032 6.794 1.738 1.00 0.00 C ATOM 394 CG LEU A 25 13.157 5.998 1.064 1.00 0.00 C ATOM 395 CD1 LEU A 25 13.764 6.829 -0.064 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.257 5.659 2.069 1.00 0.00 C ATOM 0 H LEU A 25 10.096 4.932 1.569 1.00 0.00 H new ATOM 0 HA LEU A 25 12.020 5.851 3.642 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.310 7.101 0.981 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.449 7.704 2.169 1.00 0.00 H new ATOM 0 HG LEU A 25 12.735 5.073 0.670 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.563 6.264 -0.543 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.994 7.062 -0.799 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.169 7.755 0.344 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.045 5.095 1.570 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.673 6.580 2.477 1.00 0.00 H new ATOM 0 HD23 LEU A 25 13.839 5.060 2.878 1.00 0.00 H new ATOM 408 N SER A 26 10.290 7.939 3.943 1.00 0.00 N ATOM 409 CA SER A 26 9.367 8.711 4.772 1.00 0.00 C ATOM 410 C SER A 26 8.130 8.051 5.359 1.00 0.00 C ATOM 411 O SER A 26 7.605 7.013 4.972 1.00 0.00 O ATOM 412 CB SER A 26 8.828 9.902 4.015 1.00 0.00 C ATOM 413 OG SER A 26 8.395 10.909 4.907 1.00 0.00 O ATOM 0 H SER A 26 11.187 8.415 3.848 1.00 0.00 H new ATOM 0 HA SER A 26 10.030 8.925 5.611 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.600 10.300 3.357 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.998 9.590 3.381 1.00 0.00 H new ATOM 0 HG SER A 26 7.421 10.861 5.007 1.00 0.00 H new ATOM 419 N GLN A 27 7.668 8.752 6.376 1.00 0.00 N ATOM 420 CA GLN A 27 6.648 8.338 7.278 1.00 0.00 C ATOM 421 C GLN A 27 6.539 9.390 8.378 1.00 0.00 C ATOM 422 O GLN A 27 7.016 9.189 9.496 1.00 0.00 O ATOM 423 CB GLN A 27 6.915 6.920 7.774 1.00 0.00 C ATOM 424 CG GLN A 27 6.168 6.561 9.057 1.00 0.00 C ATOM 425 CD GLN A 27 4.813 7.250 9.194 1.00 0.00 C ATOM 426 OE1 GLN A 27 4.444 7.700 10.273 1.00 0.00 O ATOM 427 NE2 GLN A 27 4.055 7.341 8.104 1.00 0.00 N ATOM 0 H GLN A 27 8.027 9.681 6.595 1.00 0.00 H new ATOM 0 HA GLN A 27 5.676 8.278 6.789 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.635 6.214 6.993 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.985 6.800 7.943 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.021 5.481 9.091 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.788 6.826 9.914 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.387 6.958 7.219 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.142 7.794 8.154 1.00 0.00 H new ATOM 436 N THR A 28 5.912 10.526 8.072 1.00 0.00 N ATOM 437 CA THR A 28 5.762 11.592 9.049 1.00 0.00 C ATOM 438 C THR A 28 4.609 12.498 8.646 1.00 0.00 C ATOM 439 O THR A 28 4.328 12.664 7.459 1.00 0.00 O ATOM 440 CB THR A 28 7.075 12.375 9.155 1.00 0.00 C ATOM 441 OG1 THR A 28 6.883 13.522 9.956 1.00 0.00 O ATOM 442 CG2 THR A 28 7.595 12.801 7.781 1.00 0.00 C ATOM 0 H THR A 28 5.504 10.726 7.159 1.00 0.00 H new ATOM 0 HA THR A 28 5.534 11.171 10.028 1.00 0.00 H new ATOM 0 HB THR A 28 7.816 11.717 9.609 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.725 14.019 10.023 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.527 13.353 7.900 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.773 11.917 7.169 1.00 0.00 H new ATOM 0 HG23 THR A 28 6.856 13.437 7.294 1.00 0.00 H new ATOM 450 N GLY A 29 3.936 13.090 9.630 1.00 0.00 N ATOM 451 CA GLY A 29 2.801 13.953 9.372 1.00 0.00 C ATOM 452 C GLY A 29 1.934 14.129 10.616 1.00 0.00 C ATOM 453 O GLY A 29 2.303 13.698 11.706 1.00 0.00 O ATOM 0 H GLY A 29 4.165 12.982 10.618 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.154 14.927 9.033 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.200 13.533 8.565 1.00 0.00 H new ATOM 457 N PRO A 30 0.776 14.773 10.439 1.00 0.00 N ATOM 458 CA PRO A 30 -0.228 15.055 11.459 1.00 0.00 C ATOM 459 C PRO A 30 -0.831 13.845 12.148 1.00 0.00 C ATOM 460 O PRO A 30 -1.751 13.994 12.945 1.00 0.00 O ATOM 461 CB PRO A 30 -1.343 15.809 10.752 1.00 0.00 C ATOM 462 CG PRO A 30 -0.693 16.358 9.485 1.00 0.00 C ATOM 463 CD PRO A 30 0.356 15.298 9.156 1.00 0.00 C ATOM 0 HA PRO A 30 0.268 15.610 12.255 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.179 15.151 10.515 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.736 16.612 11.376 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.416 16.476 8.678 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.241 17.336 9.653 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -0.061 14.512 8.526 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.196 15.730 8.612 1.00 0.00 H new ATOM 471 N VAL A 31 -0.306 12.670 11.829 1.00 0.00 N ATOM 472 CA VAL A 31 -0.754 11.348 12.235 1.00 0.00 C ATOM 473 C VAL A 31 -1.999 10.902 11.474 1.00 0.00 C ATOM 474 O VAL A 31 -2.394 9.745 11.572 1.00 0.00 O ATOM 475 CB VAL A 31 -0.971 11.262 13.753 1.00 0.00 C ATOM 476 CG1 VAL A 31 -2.435 11.406 14.182 1.00 0.00 C ATOM 477 CG2 VAL A 31 -0.429 9.933 14.287 1.00 0.00 C ATOM 0 H VAL A 31 0.516 12.615 11.227 1.00 0.00 H new ATOM 0 HA VAL A 31 0.047 10.656 11.975 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.429 12.107 14.177 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.505 11.334 15.267 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.816 12.374 13.857 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.027 10.612 13.727 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.588 9.882 15.364 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.951 9.107 13.804 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.638 9.863 14.074 1.00 0.00 H new ATOM 487 N HIS A 32 -2.625 11.809 10.721 1.00 0.00 N ATOM 488 CA HIS A 32 -3.816 11.486 9.948 1.00 0.00 C ATOM 489 C HIS A 32 -3.635 11.880 8.484 1.00 0.00 C ATOM 490 O HIS A 32 -4.498 11.609 7.649 1.00 0.00 O ATOM 491 CB HIS A 32 -5.031 12.132 10.618 1.00 0.00 C ATOM 492 CG HIS A 32 -5.011 13.641 10.641 1.00 0.00 C ATOM 493 ND1 HIS A 32 -4.944 14.431 11.792 1.00 0.00 N ATOM 494 CD2 HIS A 32 -5.060 14.453 9.544 1.00 0.00 C ATOM 495 CE1 HIS A 32 -4.951 15.701 11.354 1.00 0.00 C ATOM 496 NE2 HIS A 32 -5.020 15.745 10.012 1.00 0.00 N ATOM 0 H HIS A 32 -2.320 12.779 10.633 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.986 10.409 9.936 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.932 11.802 10.101 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -5.100 11.768 11.643 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.119 14.141 8.512 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.907 16.570 11.994 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.039 16.590 9.441 1.00 0.00 H new ATOM 504 N ALA A 33 -2.498 12.513 8.174 1.00 0.00 N ATOM 505 CA ALA A 33 -2.047 12.715 6.809 1.00 0.00 C ATOM 506 C ALA A 33 -0.557 12.388 6.766 1.00 0.00 C ATOM 507 O ALA A 33 0.278 13.274 6.591 1.00 0.00 O ATOM 508 CB ALA A 33 -2.351 14.147 6.364 1.00 0.00 C ATOM 0 H ALA A 33 -1.866 12.899 8.875 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.571 12.061 6.112 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.009 14.290 5.339 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.425 14.324 6.416 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.835 14.849 7.019 1.00 0.00 H new ATOM 514 N PRO A 34 -0.217 11.103 6.931 1.00 0.00 N ATOM 515 CA PRO A 34 1.151 10.620 6.993 1.00 0.00 C ATOM 516 C PRO A 34 1.784 10.614 5.609 1.00 0.00 C ATOM 517 O PRO A 34 1.148 10.184 4.650 1.00 0.00 O ATOM 518 CB PRO A 34 1.044 9.205 7.536 1.00 0.00 C ATOM 519 CG PRO A 34 -0.308 8.730 7.013 1.00 0.00 C ATOM 520 CD PRO A 34 -1.152 9.999 7.075 1.00 0.00 C ATOM 0 HA PRO A 34 1.779 11.254 7.619 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.858 8.574 7.178 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.083 9.188 8.625 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.236 8.340 5.998 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.725 7.935 7.631 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.898 10.012 6.280 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.692 10.064 8.020 1.00 0.00 H new ATOM 528 N LEU A 35 3.029 11.088 5.500 1.00 0.00 N ATOM 529 CA LEU A 35 3.717 11.059 4.220 1.00 0.00 C ATOM 530 C LEU A 35 4.719 9.916 4.167 1.00 0.00 C ATOM 531 O LEU A 35 5.666 9.840 4.954 1.00 0.00 O ATOM 532 CB LEU A 35 4.417 12.399 3.957 1.00 0.00 C ATOM 533 CG LEU A 35 5.003 12.550 2.547 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.332 11.815 2.363 1.00 0.00 C ATOM 535 CD2 LEU A 35 4.017 12.095 1.484 1.00 0.00 C ATOM 0 H LEU A 35 3.566 11.487 6.270 1.00 0.00 H new ATOM 0 HA LEU A 35 2.974 10.895 3.439 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.704 13.206 4.128 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.219 12.523 4.684 1.00 0.00 H new ATOM 0 HG LEU A 35 5.200 13.615 2.427 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.691 11.963 1.345 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.066 12.208 3.067 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.187 10.750 2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.464 12.216 0.497 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.768 11.046 1.644 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.110 12.697 1.547 1.00 0.00 H new ATOM 547 N PHE A 36 4.452 9.035 3.194 1.00 0.00 N ATOM 548 CA PHE A 36 5.229 7.850 2.886 1.00 0.00 C ATOM 549 C PHE A 36 5.801 8.015 1.489 1.00 0.00 C ATOM 550 O PHE A 36 5.093 8.439 0.576 1.00 0.00 O ATOM 551 CB PHE A 36 4.332 6.614 2.880 1.00 0.00 C ATOM 552 CG PHE A 36 3.959 6.049 4.226 1.00 0.00 C ATOM 553 CD1 PHE A 36 2.854 6.563 4.917 1.00 0.00 C ATOM 554 CD2 PHE A 36 4.714 5.006 4.778 1.00 0.00 C ATOM 555 CE1 PHE A 36 2.490 6.018 6.153 1.00 0.00 C ATOM 556 CE2 PHE A 36 4.356 4.465 6.021 1.00 0.00 C ATOM 557 CZ PHE A 36 3.238 4.965 6.704 1.00 0.00 C ATOM 0 H PHE A 36 3.647 9.144 2.577 1.00 0.00 H new ATOM 0 HA PHE A 36 6.013 7.728 3.633 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.414 6.861 2.347 1.00 0.00 H new ATOM 0 HB3 PHE A 36 4.832 5.832 2.308 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.284 7.378 4.496 1.00 0.00 H new ATOM 0 HD2 PHE A 36 5.571 4.619 4.247 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.634 6.407 6.683 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.940 3.665 6.451 1.00 0.00 H new ATOM 0 HZ PHE A 36 2.952 4.540 7.655 1.00 0.00 H new ATOM 567 N VAL A 37 7.077 7.680 1.315 1.00 0.00 N ATOM 568 CA VAL A 37 7.680 7.710 -0.004 1.00 0.00 C ATOM 569 C VAL A 37 8.360 6.381 -0.264 1.00 0.00 C ATOM 570 O VAL A 37 9.319 6.019 0.403 1.00 0.00 O ATOM 571 CB VAL A 37 8.633 8.901 -0.180 1.00 0.00 C ATOM 572 CG1 VAL A 37 7.830 10.158 -0.445 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.446 9.260 1.043 1.00 0.00 C ATOM 0 H VAL A 37 7.703 7.388 2.065 1.00 0.00 H new ATOM 0 HA VAL A 37 6.898 7.856 -0.749 1.00 0.00 H new ATOM 0 HB VAL A 37 9.294 8.587 -0.988 1.00 0.00 H new ATOM 0 HG11 VAL A 37 8.507 11.003 -0.570 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.240 10.028 -1.353 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.164 10.348 0.396 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.087 10.112 0.817 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.776 9.518 1.863 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.063 8.409 1.332 1.00 0.00 H new ATOM 583 N MET A 38 7.853 5.644 -1.250 1.00 0.00 N ATOM 584 CA MET A 38 8.388 4.338 -1.575 1.00 0.00 C ATOM 585 C MET A 38 9.193 4.504 -2.848 1.00 0.00 C ATOM 586 O MET A 38 8.743 5.159 -3.784 1.00 0.00 O ATOM 587 CB MET A 38 7.261 3.327 -1.771 1.00 0.00 C ATOM 588 CG MET A 38 6.585 3.138 -0.419 1.00 0.00 C ATOM 589 SD MET A 38 5.329 1.840 -0.308 1.00 0.00 S ATOM 590 CE MET A 38 6.347 0.539 0.429 1.00 0.00 C ATOM 0 H MET A 38 7.070 5.936 -1.835 1.00 0.00 H new ATOM 0 HA MET A 38 9.014 3.959 -0.767 1.00 0.00 H new ATOM 0 HB2 MET A 38 6.546 3.686 -2.512 1.00 0.00 H new ATOM 0 HB3 MET A 38 7.654 2.380 -2.140 1.00 0.00 H new ATOM 0 HG2 MET A 38 7.358 2.927 0.320 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.122 4.083 -0.136 1.00 0.00 H new ATOM 0 HE1 MET A 38 5.774 -0.387 0.479 1.00 0.00 H new ATOM 0 HE2 MET A 38 7.236 0.383 -0.182 1.00 0.00 H new ATOM 0 HE3 MET A 38 6.645 0.836 1.434 1.00 0.00 H new ATOM 600 N SER A 39 10.384 3.913 -2.882 1.00 0.00 N ATOM 601 CA SER A 39 11.255 4.037 -4.024 1.00 0.00 C ATOM 602 C SER A 39 11.588 2.648 -4.549 1.00 0.00 C ATOM 603 O SER A 39 11.892 1.730 -3.788 1.00 0.00 O ATOM 604 CB SER A 39 12.477 4.879 -3.659 1.00 0.00 C ATOM 605 OG SER A 39 13.379 4.148 -2.859 1.00 0.00 O ATOM 0 H SER A 39 10.760 3.344 -2.124 1.00 0.00 H new ATOM 0 HA SER A 39 10.763 4.569 -4.839 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.979 5.210 -4.568 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.159 5.775 -3.127 1.00 0.00 H new ATOM 0 HG SER A 39 14.152 4.709 -2.641 1.00 0.00 H new ATOM 611 N VAL A 40 11.528 2.498 -5.872 1.00 0.00 N ATOM 612 CA VAL A 40 11.754 1.215 -6.518 1.00 0.00 C ATOM 613 C VAL A 40 13.065 1.226 -7.284 1.00 0.00 C ATOM 614 O VAL A 40 13.370 2.186 -7.989 1.00 0.00 O ATOM 615 CB VAL A 40 10.573 0.871 -7.428 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.411 1.878 -8.565 1.00 0.00 C ATOM 617 CG2 VAL A 40 10.777 -0.523 -8.014 1.00 0.00 C ATOM 0 H VAL A 40 11.322 3.260 -6.518 1.00 0.00 H new ATOM 0 HA VAL A 40 11.828 0.440 -5.755 1.00 0.00 H new ATOM 0 HB VAL A 40 9.667 0.904 -6.823 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.561 1.593 -9.185 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.241 2.871 -8.150 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.316 1.889 -9.173 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.937 -0.771 -8.663 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.701 -0.543 -8.592 1.00 0.00 H new ATOM 0 HG23 VAL A 40 10.839 -1.252 -7.206 1.00 0.00 H new ATOM 627 N GLU A 41 13.836 0.147 -7.136 1.00 0.00 N ATOM 628 CA GLU A 41 15.145 -0.008 -7.745 1.00 0.00 C ATOM 629 C GLU A 41 15.113 -1.096 -8.816 1.00 0.00 C ATOM 630 O GLU A 41 14.803 -2.258 -8.529 1.00 0.00 O ATOM 631 CB GLU A 41 16.157 -0.359 -6.654 1.00 0.00 C ATOM 632 CG GLU A 41 17.556 -0.564 -7.248 1.00 0.00 C ATOM 633 CD GLU A 41 18.577 -0.875 -6.153 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.139 0.092 -5.590 1.00 0.00 O ATOM 635 OE2 GLU A 41 18.789 -2.080 -5.886 1.00 0.00 O1- ATOM 0 H GLU A 41 13.555 -0.658 -6.576 1.00 0.00 H new ATOM 0 HA GLU A 41 15.436 0.925 -8.227 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.187 0.438 -5.911 1.00 0.00 H new ATOM 0 HB3 GLU A 41 15.841 -1.265 -6.138 1.00 0.00 H new ATOM 0 HG2 GLU A 41 17.532 -1.380 -7.970 1.00 0.00 H new ATOM 0 HG3 GLU A 41 17.860 0.332 -7.789 1.00 0.00 H new ATOM 642 N VAL A 42 15.442 -0.672 -10.045 1.00 0.00 N ATOM 643 CA VAL A 42 15.604 -1.506 -11.228 1.00 0.00 C ATOM 644 C VAL A 42 16.863 -1.082 -11.977 1.00 0.00 C ATOM 645 O VAL A 42 17.063 0.107 -12.204 1.00 0.00 O ATOM 646 CB VAL A 42 14.383 -1.345 -12.143 1.00 0.00 C ATOM 647 CG1 VAL A 42 14.647 -2.039 -13.482 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.142 -1.941 -11.486 1.00 0.00 C ATOM 0 H VAL A 42 15.609 0.315 -10.243 1.00 0.00 H new ATOM 0 HA VAL A 42 15.693 -2.550 -10.927 1.00 0.00 H new ATOM 0 HB VAL A 42 14.210 -0.282 -12.314 1.00 0.00 H new ATOM 0 HG11 VAL A 42 13.778 -1.923 -14.130 1.00 0.00 H new ATOM 0 HG12 VAL A 42 15.518 -1.590 -13.959 1.00 0.00 H new ATOM 0 HG13 VAL A 42 14.833 -3.099 -13.312 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.285 -1.818 -12.148 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.305 -3.002 -11.296 1.00 0.00 H new ATOM 0 HG23 VAL A 42 12.948 -1.429 -10.543 1.00 0.00 H new ATOM 658 N ASN A 43 17.711 -2.041 -12.365 1.00 0.00 N ATOM 659 CA ASN A 43 18.939 -1.793 -13.117 1.00 0.00 C ATOM 660 C ASN A 43 19.826 -0.693 -12.511 1.00 0.00 C ATOM 661 O ASN A 43 20.625 -0.080 -13.218 1.00 0.00 O ATOM 662 CB ASN A 43 18.587 -1.496 -14.581 1.00 0.00 C ATOM 663 CG ASN A 43 19.793 -1.633 -15.508 1.00 0.00 C ATOM 664 OD1 ASN A 43 20.804 -2.234 -15.154 1.00 0.00 O ATOM 665 ND2 ASN A 43 19.688 -1.070 -16.707 1.00 0.00 N ATOM 0 H ASN A 43 17.557 -3.028 -12.160 1.00 0.00 H new ATOM 0 HA ASN A 43 19.543 -2.699 -13.062 1.00 0.00 H new ATOM 0 HB2 ASN A 43 17.801 -2.177 -14.908 1.00 0.00 H new ATOM 0 HB3 ASN A 43 18.186 -0.485 -14.658 1.00 0.00 H new ATOM 0 HD21 ASN A 43 20.463 -1.129 -17.368 1.00 0.00 H new ATOM 0 HD22 ASN A 43 18.833 -0.579 -16.967 1.00 0.00 H new ATOM 672 N GLY A 44 19.702 -0.432 -11.207 1.00 0.00 N ATOM 673 CA GLY A 44 20.499 0.584 -10.530 1.00 0.00 C ATOM 674 C GLY A 44 19.889 1.972 -10.646 1.00 0.00 C ATOM 675 O GLY A 44 20.503 2.956 -10.238 1.00 0.00 O ATOM 0 H GLY A 44 19.047 -0.920 -10.596 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.599 0.321 -9.477 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.504 0.595 -10.953 1.00 0.00 H new ATOM 679 N GLN A 45 18.682 2.054 -11.201 1.00 0.00 N ATOM 680 CA GLN A 45 17.928 3.281 -11.276 1.00 0.00 C ATOM 681 C GLN A 45 16.839 3.177 -10.228 1.00 0.00 C ATOM 682 O GLN A 45 16.169 2.149 -10.120 1.00 0.00 O ATOM 683 CB GLN A 45 17.320 3.426 -12.674 1.00 0.00 C ATOM 684 CG GLN A 45 18.371 3.946 -13.650 1.00 0.00 C ATOM 685 CD GLN A 45 17.873 3.967 -15.092 1.00 0.00 C ATOM 686 OE1 GLN A 45 16.802 3.461 -15.409 1.00 0.00 O ATOM 687 NE2 GLN A 45 18.660 4.562 -15.985 1.00 0.00 N ATOM 0 H GLN A 45 18.203 1.254 -11.614 1.00 0.00 H new ATOM 0 HA GLN A 45 18.556 4.154 -11.097 1.00 0.00 H new ATOM 0 HB2 GLN A 45 16.940 2.463 -13.016 1.00 0.00 H new ATOM 0 HB3 GLN A 45 16.472 4.110 -12.641 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.667 4.953 -13.357 1.00 0.00 H new ATOM 0 HG3 GLN A 45 19.262 3.321 -13.586 1.00 0.00 H new ATOM 0 HE21 GLN A 45 19.545 4.974 -15.690 1.00 0.00 H new ATOM 0 HE22 GLN A 45 18.378 4.606 -16.964 1.00 0.00 H new ATOM 696 N VAL A 46 16.665 4.246 -9.456 1.00 0.00 N ATOM 697 CA VAL A 46 15.720 4.241 -8.360 1.00 0.00 C ATOM 698 C VAL A 46 14.781 5.424 -8.513 1.00 0.00 C ATOM 699 O VAL A 46 15.220 6.549 -8.743 1.00 0.00 O ATOM 700 CB VAL A 46 16.459 4.272 -7.014 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.473 4.143 -5.855 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.472 3.133 -6.924 1.00 0.00 C ATOM 0 H VAL A 46 17.170 5.124 -9.575 1.00 0.00 H new ATOM 0 HA VAL A 46 15.131 3.324 -8.381 1.00 0.00 H new ATOM 0 HB VAL A 46 16.980 5.227 -6.948 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.017 4.167 -4.910 1.00 0.00 H new ATOM 0 HG12 VAL A 46 14.764 4.970 -5.887 1.00 0.00 H new ATOM 0 HG13 VAL A 46 14.934 3.199 -5.939 1.00 0.00 H new ATOM 0 HG21 VAL A 46 17.983 3.176 -5.962 1.00 0.00 H new ATOM 0 HG22 VAL A 46 16.955 2.178 -7.018 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.202 3.231 -7.727 1.00 0.00 H new ATOM 712 N PHE A 47 13.479 5.162 -8.384 1.00 0.00 N ATOM 713 CA PHE A 47 12.462 6.182 -8.547 1.00 0.00 C ATOM 714 C PHE A 47 11.546 6.180 -7.338 1.00 0.00 C ATOM 715 O PHE A 47 11.123 5.124 -6.877 1.00 0.00 O ATOM 716 CB PHE A 47 11.704 5.955 -9.851 1.00 0.00 C ATOM 717 CG PHE A 47 12.519 6.384 -11.048 1.00 0.00 C ATOM 718 CD1 PHE A 47 13.535 5.558 -11.551 1.00 0.00 C ATOM 719 CD2 PHE A 47 12.254 7.620 -11.656 1.00 0.00 C ATOM 720 CE1 PHE A 47 14.310 5.989 -12.632 1.00 0.00 C ATOM 721 CE2 PHE A 47 13.034 8.048 -12.738 1.00 0.00 C ATOM 722 CZ PHE A 47 14.074 7.242 -13.214 1.00 0.00 C ATOM 0 H PHE A 47 13.109 4.237 -8.164 1.00 0.00 H new ATOM 0 HA PHE A 47 12.923 7.168 -8.610 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.447 4.900 -9.944 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.767 6.511 -9.830 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.718 4.592 -11.105 1.00 0.00 H new ATOM 0 HD2 PHE A 47 11.450 8.241 -11.290 1.00 0.00 H new ATOM 0 HE1 PHE A 47 15.093 5.354 -13.020 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.832 9.001 -13.205 1.00 0.00 H new ATOM 0 HZ PHE A 47 14.694 7.585 -14.029 1.00 0.00 H new ATOM 732 N GLU A 48 11.250 7.378 -6.836 1.00 0.00 N ATOM 733 CA GLU A 48 10.581 7.581 -5.561 1.00 0.00 C ATOM 734 C GLU A 48 9.210 8.216 -5.780 1.00 0.00 C ATOM 735 O GLU A 48 9.072 9.153 -6.564 1.00 0.00 O ATOM 736 CB GLU A 48 11.473 8.481 -4.700 1.00 0.00 C ATOM 737 CG GLU A 48 10.990 8.516 -3.256 1.00 0.00 C ATOM 738 CD GLU A 48 11.681 9.635 -2.480 1.00 0.00 C ATOM 739 OE1 GLU A 48 12.866 9.445 -2.127 1.00 0.00 O ATOM 740 OE2 GLU A 48 11.022 10.670 -2.247 1.00 0.00 O1- ATOM 0 H GLU A 48 11.475 8.249 -7.317 1.00 0.00 H new ATOM 0 HA GLU A 48 10.422 6.628 -5.056 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.500 8.119 -4.734 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.478 9.491 -5.109 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.910 8.664 -3.232 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.191 7.558 -2.777 1.00 0.00 H new ATOM 747 N GLY A 49 8.192 7.702 -5.085 1.00 0.00 N ATOM 748 CA GLY A 49 6.833 8.206 -5.203 1.00 0.00 C ATOM 749 C GLY A 49 6.241 8.473 -3.825 1.00 0.00 C ATOM 750 O GLY A 49 6.384 7.648 -2.921 1.00 0.00 O ATOM 0 H GLY A 49 8.292 6.928 -4.429 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.829 9.124 -5.791 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.216 7.483 -5.737 1.00 0.00 H new ATOM 754 N SER A 50 5.578 9.629 -3.672 1.00 0.00 N ATOM 755 CA SER A 50 5.038 10.074 -2.392 1.00 0.00 C ATOM 756 C SER A 50 3.526 9.901 -2.347 1.00 0.00 C ATOM 757 O SER A 50 2.802 10.409 -3.205 1.00 0.00 O ATOM 758 CB SER A 50 5.414 11.539 -2.152 1.00 0.00 C ATOM 759 OG SER A 50 4.839 12.375 -3.136 1.00 0.00 O ATOM 0 H SER A 50 5.404 10.279 -4.439 1.00 0.00 H new ATOM 0 HA SER A 50 5.469 9.459 -1.602 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.075 11.848 -1.163 1.00 0.00 H new ATOM 0 HB3 SER A 50 6.499 11.647 -2.166 1.00 0.00 H new ATOM 0 HG SER A 50 4.062 11.927 -3.532 1.00 0.00 H new ATOM 765 N GLY A 51 3.058 9.174 -1.332 1.00 0.00 N ATOM 766 CA GLY A 51 1.645 8.959 -1.111 1.00 0.00 C ATOM 767 C GLY A 51 1.251 9.113 0.355 1.00 0.00 C ATOM 768 O GLY A 51 2.081 8.922 1.248 1.00 0.00 O ATOM 0 H GLY A 51 3.658 8.720 -0.643 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.075 9.667 -1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.375 7.960 -1.453 1.00 0.00 H new ATOM 772 N PRO A 52 -0.018 9.459 0.605 1.00 0.00 N ATOM 773 CA PRO A 52 -0.623 9.329 1.910 1.00 0.00 C ATOM 774 C PRO A 52 -0.863 7.833 2.097 1.00 0.00 C ATOM 775 O PRO A 52 -1.573 7.219 1.304 1.00 0.00 O ATOM 776 CB PRO A 52 -1.922 10.125 1.835 1.00 0.00 C ATOM 777 CG PRO A 52 -2.310 10.042 0.358 1.00 0.00 C ATOM 778 CD PRO A 52 -0.964 9.984 -0.365 1.00 0.00 C ATOM 0 HA PRO A 52 -0.029 9.699 2.746 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.692 9.697 2.476 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.779 11.157 2.154 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.914 9.159 0.151 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.895 10.908 0.048 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -1.019 9.342 -1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.662 10.973 -0.710 1.00 0.00 H new ATOM 786 N THR A 53 -0.277 7.244 3.142 1.00 0.00 N ATOM 787 CA THR A 53 -0.262 5.794 3.317 1.00 0.00 C ATOM 788 C THR A 53 0.478 5.109 2.155 1.00 0.00 C ATOM 789 O THR A 53 0.673 5.685 1.085 1.00 0.00 O ATOM 790 CB THR A 53 -1.688 5.292 3.580 1.00 0.00 C ATOM 791 OG1 THR A 53 -2.084 5.756 4.848 1.00 0.00 O ATOM 792 CG2 THR A 53 -1.828 3.773 3.549 1.00 0.00 C ATOM 0 H THR A 53 0.197 7.757 3.885 1.00 0.00 H new ATOM 0 HA THR A 53 0.314 5.517 4.200 1.00 0.00 H new ATOM 0 HB THR A 53 -2.317 5.675 2.777 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.995 5.449 5.039 1.00 0.00 H new ATOM 0 HG21 THR A 53 -2.865 3.499 3.744 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.532 3.400 2.568 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.187 3.333 4.313 1.00 0.00 H new ATOM 800 N LYS A 54 0.899 3.859 2.368 1.00 0.00 N ATOM 801 CA LYS A 54 1.819 3.141 1.486 1.00 0.00 C ATOM 802 C LYS A 54 1.277 2.832 0.087 1.00 0.00 C ATOM 803 O LYS A 54 2.073 2.656 -0.835 1.00 0.00 O ATOM 804 CB LYS A 54 2.217 1.827 2.165 1.00 0.00 C ATOM 805 CG LYS A 54 2.707 2.064 3.598 1.00 0.00 C ATOM 806 CD LYS A 54 3.104 0.734 4.242 1.00 0.00 C ATOM 807 CE LYS A 54 3.458 0.947 5.715 1.00 0.00 C ATOM 808 NZ LYS A 54 2.274 1.338 6.504 1.00 0.00 N1+ ATOM 0 H LYS A 54 0.603 3.309 3.174 1.00 0.00 H new ATOM 0 HA LYS A 54 2.667 3.808 1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.363 1.149 2.178 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.002 1.340 1.586 1.00 0.00 H new ATOM 0 HG2 LYS A 54 3.559 2.743 3.592 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.923 2.542 4.185 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.284 0.021 4.157 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.956 0.305 3.714 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.883 0.031 6.124 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.223 1.719 5.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.463 1.181 7.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.067 2.344 6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 1.457 0.765 6.211 1.00 0.00 H new ATOM 822 N LYS A 55 -0.047 2.761 -0.087 1.00 0.00 N ATOM 823 CA LYS A 55 -0.652 2.315 -1.341 1.00 0.00 C ATOM 824 C LYS A 55 -0.171 3.133 -2.535 1.00 0.00 C ATOM 825 O LYS A 55 0.564 2.637 -3.387 1.00 0.00 O ATOM 826 CB LYS A 55 -2.176 2.380 -1.230 1.00 0.00 C ATOM 827 CG LYS A 55 -2.716 1.259 -0.346 1.00 0.00 C ATOM 828 CD LYS A 55 -4.237 1.374 -0.244 1.00 0.00 C ATOM 829 CE LYS A 55 -4.795 0.143 0.462 1.00 0.00 C ATOM 830 NZ LYS A 55 -6.241 0.290 0.719 1.00 0.00 N1+ ATOM 0 H LYS A 55 -0.724 3.010 0.634 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.340 1.285 -1.513 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.472 3.345 -0.819 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.619 2.308 -2.224 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.442 0.290 -0.762 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.269 1.318 0.647 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.508 2.275 0.306 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.673 1.464 -1.239 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.619 -0.742 -0.149 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.268 -0.010 1.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.596 -0.561 1.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.404 1.122 1.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.743 0.413 -0.183 1.00 0.00 H new ATOM 844 N LYS A 56 -0.607 4.394 -2.583 1.00 0.00 N ATOM 845 CA LYS A 56 -0.303 5.331 -3.654 1.00 0.00 C ATOM 846 C LYS A 56 1.197 5.480 -3.874 1.00 0.00 C ATOM 847 O LYS A 56 1.642 5.601 -5.014 1.00 0.00 O ATOM 848 CB LYS A 56 -0.982 6.658 -3.305 1.00 0.00 C ATOM 849 CG LYS A 56 -0.934 7.672 -4.454 1.00 0.00 C ATOM 850 CD LYS A 56 0.342 8.514 -4.476 1.00 0.00 C ATOM 851 CE LYS A 56 0.326 9.408 -5.711 1.00 0.00 C ATOM 852 NZ LYS A 56 1.538 10.246 -5.779 1.00 0.00 N1+ ATOM 0 H LYS A 56 -1.197 4.797 -1.855 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.688 4.959 -4.604 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -2.021 6.469 -3.037 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.499 7.088 -2.427 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.024 7.140 -5.401 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -1.796 8.335 -4.378 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.408 9.121 -3.573 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.219 7.867 -4.491 1.00 0.00 H new ATOM 0 HE2 LYS A 56 0.256 8.792 -6.608 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.559 10.044 -5.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.387 11.021 -6.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.740 10.642 -4.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.343 9.667 -6.091 1.00 0.00 H new ATOM 866 N ALA A 57 1.980 5.471 -2.792 1.00 0.00 N ATOM 867 CA ALA A 57 3.417 5.674 -2.873 1.00 0.00 C ATOM 868 C ALA A 57 4.084 4.684 -3.833 1.00 0.00 C ATOM 869 O ALA A 57 4.612 5.089 -4.870 1.00 0.00 O ATOM 870 CB ALA A 57 4.010 5.575 -1.469 1.00 0.00 C ATOM 0 H ALA A 57 1.633 5.323 -1.844 1.00 0.00 H new ATOM 0 HA ALA A 57 3.610 6.667 -3.279 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.088 5.726 -1.518 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.565 6.339 -0.832 1.00 0.00 H new ATOM 0 HB3 ALA A 57 3.800 4.589 -1.054 1.00 0.00 H new ATOM 876 N LYS A 58 4.068 3.389 -3.489 1.00 0.00 N ATOM 877 CA LYS A 58 4.690 2.365 -4.319 1.00 0.00 C ATOM 878 C LYS A 58 4.134 2.403 -5.743 1.00 0.00 C ATOM 879 O LYS A 58 4.875 2.230 -6.706 1.00 0.00 O ATOM 880 CB LYS A 58 4.521 0.976 -3.681 1.00 0.00 C ATOM 881 CG LYS A 58 3.315 0.236 -4.240 1.00 0.00 C ATOM 882 CD LYS A 58 3.014 -1.044 -3.465 1.00 0.00 C ATOM 883 CE LYS A 58 1.875 -1.769 -4.176 1.00 0.00 C ATOM 884 NZ LYS A 58 0.588 -1.071 -3.994 1.00 0.00 N1+ ATOM 0 H LYS A 58 3.629 3.032 -2.640 1.00 0.00 H new ATOM 0 HA LYS A 58 5.758 2.574 -4.382 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.421 0.386 -3.854 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.412 1.083 -2.602 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.444 0.890 -4.210 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.494 -0.009 -5.287 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.899 -1.678 -3.418 1.00 0.00 H new ATOM 0 HD3 LYS A 58 2.735 -0.811 -2.438 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.100 -1.846 -5.240 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.795 -2.786 -3.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -0.186 -1.673 -4.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.442 -0.869 -2.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.599 -0.178 -4.528 1.00 0.00 H new ATOM 898 N LEU A 59 2.824 2.641 -5.862 1.00 0.00 N ATOM 899 CA LEU A 59 2.123 2.688 -7.135 1.00 0.00 C ATOM 900 C LEU A 59 2.780 3.710 -8.059 1.00 0.00 C ATOM 901 O LEU A 59 3.245 3.386 -9.148 1.00 0.00 O ATOM 902 CB LEU A 59 0.653 3.036 -6.865 1.00 0.00 C ATOM 903 CG LEU A 59 -0.297 2.611 -7.986 1.00 0.00 C ATOM 904 CD1 LEU A 59 -1.625 3.329 -7.781 1.00 0.00 C ATOM 905 CD2 LEU A 59 0.221 2.967 -9.370 1.00 0.00 C ATOM 0 H LEU A 59 2.217 2.808 -5.059 1.00 0.00 H new ATOM 0 HA LEU A 59 2.174 1.721 -7.635 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.341 2.559 -5.936 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.565 4.112 -6.715 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.396 1.527 -7.938 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.320 3.041 -8.570 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.042 3.054 -6.812 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -1.465 4.407 -7.814 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.497 2.640 -10.122 1.00 0.00 H new ATOM 0 HD22 LEU A 59 0.355 4.046 -9.442 1.00 0.00 H new ATOM 0 HD23 LEU A 59 1.176 2.470 -9.540 1.00 0.00 H new ATOM 917 N HIS A 60 2.810 4.960 -7.602 1.00 0.00 N ATOM 918 CA HIS A 60 3.409 6.056 -8.338 1.00 0.00 C ATOM 919 C HIS A 60 4.864 5.735 -8.692 1.00 0.00 C ATOM 920 O HIS A 60 5.298 5.976 -9.818 1.00 0.00 O ATOM 921 CB HIS A 60 3.285 7.327 -7.498 1.00 0.00 C ATOM 922 CG HIS A 60 3.233 8.582 -8.323 1.00 0.00 C ATOM 923 ND1 HIS A 60 4.092 9.677 -8.197 1.00 0.00 N ATOM 924 CD2 HIS A 60 2.326 8.831 -9.312 1.00 0.00 C ATOM 925 CE1 HIS A 60 3.680 10.557 -9.124 1.00 0.00 C ATOM 926 NE2 HIS A 60 2.622 10.080 -9.805 1.00 0.00 N ATOM 0 H HIS A 60 2.415 5.236 -6.703 1.00 0.00 H new ATOM 0 HA HIS A 60 2.888 6.209 -9.283 1.00 0.00 H new ATOM 0 HB2 HIS A 60 2.384 7.264 -6.887 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.131 7.386 -6.813 1.00 0.00 H new ATOM 0 HD2 HIS A 60 1.533 8.177 -9.642 1.00 0.00 H new ATOM 0 HE1 HIS A 60 4.137 11.520 -9.300 1.00 0.00 H new ATOM 0 HE2 HIS A 60 2.126 10.561 -10.556 1.00 0.00 H new ATOM 934 N ALA A 61 5.619 5.187 -7.733 1.00 0.00 N ATOM 935 CA ALA A 61 6.979 4.738 -7.996 1.00 0.00 C ATOM 936 C ALA A 61 7.016 3.732 -9.155 1.00 0.00 C ATOM 937 O ALA A 61 7.878 3.828 -10.027 1.00 0.00 O ATOM 938 CB ALA A 61 7.582 4.147 -6.725 1.00 0.00 C ATOM 0 H ALA A 61 5.307 5.047 -6.772 1.00 0.00 H new ATOM 0 HA ALA A 61 7.580 5.596 -8.298 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.600 3.812 -6.927 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.598 4.906 -5.943 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.980 3.300 -6.396 1.00 0.00 H new ATOM 944 N ALA A 62 6.081 2.773 -9.162 1.00 0.00 N ATOM 945 CA ALA A 62 5.969 1.776 -10.217 1.00 0.00 C ATOM 946 C ALA A 62 5.835 2.441 -11.583 1.00 0.00 C ATOM 947 O ALA A 62 6.578 2.118 -12.504 1.00 0.00 O ATOM 948 CB ALA A 62 4.763 0.863 -9.962 1.00 0.00 C ATOM 0 H ALA A 62 5.380 2.673 -8.428 1.00 0.00 H new ATOM 0 HA ALA A 62 6.879 1.176 -10.212 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.692 0.123 -10.759 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.887 0.356 -9.005 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.852 1.461 -9.940 1.00 0.00 H new ATOM 954 N GLU A 63 4.876 3.362 -11.696 1.00 0.00 N ATOM 955 CA GLU A 63 4.583 4.096 -12.918 1.00 0.00 C ATOM 956 C GLU A 63 5.835 4.803 -13.445 1.00 0.00 C ATOM 957 O GLU A 63 6.205 4.677 -14.618 1.00 0.00 O ATOM 958 CB GLU A 63 3.485 5.117 -12.590 1.00 0.00 C ATOM 959 CG GLU A 63 2.166 4.428 -12.229 1.00 0.00 C ATOM 960 CD GLU A 63 1.311 4.187 -13.471 1.00 0.00 C ATOM 961 OE1 GLU A 63 1.891 3.796 -14.508 1.00 0.00 O ATOM 962 OE2 GLU A 63 0.082 4.395 -13.373 1.00 0.00 O1- ATOM 0 H GLU A 63 4.269 3.621 -10.918 1.00 0.00 H new ATOM 0 HA GLU A 63 4.249 3.411 -13.698 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.807 5.745 -11.760 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.331 5.774 -13.446 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.372 3.478 -11.736 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.614 5.043 -11.518 1.00 0.00 H new ATOM 969 N LYS A 64 6.485 5.551 -12.550 1.00 0.00 N ATOM 970 CA LYS A 64 7.723 6.258 -12.853 1.00 0.00 C ATOM 971 C LYS A 64 8.790 5.313 -13.387 1.00 0.00 C ATOM 972 O LYS A 64 9.209 5.439 -14.535 1.00 0.00 O ATOM 973 CB LYS A 64 8.247 6.979 -11.612 1.00 0.00 C ATOM 974 CG LYS A 64 7.372 8.174 -11.244 1.00 0.00 C ATOM 975 CD LYS A 64 7.972 8.853 -10.012 1.00 0.00 C ATOM 976 CE LYS A 64 7.132 10.062 -9.610 1.00 0.00 C ATOM 977 NZ LYS A 64 7.770 10.797 -8.501 1.00 0.00 N1+ ATOM 0 H LYS A 64 6.162 5.681 -11.591 1.00 0.00 H new ATOM 0 HA LYS A 64 7.498 6.991 -13.627 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.283 6.283 -10.774 1.00 0.00 H new ATOM 0 HB3 LYS A 64 9.268 7.316 -11.791 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.320 8.876 -12.076 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.352 7.848 -11.038 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.020 8.144 -9.185 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.994 9.166 -10.223 1.00 0.00 H new ATOM 0 HE2 LYS A 64 7.006 10.724 -10.467 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.136 9.735 -9.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 7.051 11.348 -7.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 8.217 10.122 -7.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.493 11.440 -8.882 1.00 0.00 H new ATOM 991 N ALA A 65 9.233 4.368 -12.551 1.00 0.00 N ATOM 992 CA ALA A 65 10.286 3.428 -12.899 1.00 0.00 C ATOM 993 C ALA A 65 9.962 2.657 -14.176 1.00 0.00 C ATOM 994 O ALA A 65 10.862 2.398 -14.971 1.00 0.00 O ATOM 995 CB ALA A 65 10.530 2.494 -11.722 1.00 0.00 C ATOM 0 H ALA A 65 8.864 4.239 -11.609 1.00 0.00 H new ATOM 0 HA ALA A 65 11.200 3.984 -13.106 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.319 1.786 -11.977 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.832 3.077 -10.852 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.614 1.949 -11.494 1.00 0.00 H new ATOM 1001 N LEU A 66 8.690 2.297 -14.372 1.00 0.00 N ATOM 1002 CA LEU A 66 8.215 1.657 -15.593 1.00 0.00 C ATOM 1003 C LEU A 66 8.661 2.507 -16.778 1.00 0.00 C ATOM 1004 O LEU A 66 9.519 2.090 -17.554 1.00 0.00 O ATOM 1005 CB LEU A 66 6.687 1.527 -15.483 1.00 0.00 C ATOM 1006 CG LEU A 66 5.894 1.529 -16.796 1.00 0.00 C ATOM 1007 CD1 LEU A 66 6.219 0.324 -17.671 1.00 0.00 C ATOM 1008 CD2 LEU A 66 4.407 1.497 -16.470 1.00 0.00 C ATOM 0 H LEU A 66 7.957 2.445 -13.678 1.00 0.00 H new ATOM 0 HA LEU A 66 8.627 0.658 -15.738 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.463 0.602 -14.953 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.321 2.346 -14.864 1.00 0.00 H new ATOM 0 HG LEU A 66 6.167 2.430 -17.346 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.632 0.372 -18.588 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.281 0.330 -17.919 1.00 0.00 H new ATOM 0 HD13 LEU A 66 5.977 -0.592 -17.133 1.00 0.00 H new ATOM 0 HD21 LEU A 66 3.831 1.498 -17.396 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.178 0.595 -15.902 1.00 0.00 H new ATOM 0 HD23 LEU A 66 4.145 2.375 -15.879 1.00 0.00 H new ATOM 1020 N ARG A 67 8.082 3.703 -16.920 1.00 0.00 N ATOM 1021 CA ARG A 67 8.366 4.536 -18.076 1.00 0.00 C ATOM 1022 C ARG A 67 9.866 4.779 -18.190 1.00 0.00 C ATOM 1023 O ARG A 67 10.421 4.761 -19.288 1.00 0.00 O ATOM 1024 CB ARG A 67 7.571 5.835 -17.971 1.00 0.00 C ATOM 1025 CG ARG A 67 6.084 5.494 -18.096 1.00 0.00 C ATOM 1026 CD ARG A 67 5.244 6.755 -17.933 1.00 0.00 C ATOM 1027 NE ARG A 67 3.810 6.470 -18.082 1.00 0.00 N ATOM 1028 CZ ARG A 67 3.074 5.753 -17.224 1.00 0.00 C ATOM 1029 NH1 ARG A 67 3.611 5.227 -16.126 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 1.780 5.554 -17.460 1.00 0.00 N ATOM 0 H ARG A 67 7.423 4.106 -16.254 1.00 0.00 H new ATOM 0 HA ARG A 67 8.056 4.030 -18.990 1.00 0.00 H new ATOM 0 HB2 ARG A 67 7.770 6.327 -17.019 1.00 0.00 H new ATOM 0 HB3 ARG A 67 7.870 6.529 -18.757 1.00 0.00 H new ATOM 0 HG2 ARG A 67 5.887 5.039 -19.067 1.00 0.00 H new ATOM 0 HG3 ARG A 67 5.806 4.761 -17.338 1.00 0.00 H new ATOM 0 HD2 ARG A 67 5.429 7.192 -16.952 1.00 0.00 H new ATOM 0 HD3 ARG A 67 5.548 7.494 -18.674 1.00 0.00 H new ATOM 0 HE ARG A 67 3.339 6.848 -18.904 1.00 0.00 H new ATOM 0 HH11 ARG A 67 4.601 5.367 -15.925 1.00 0.00 H new ATOM 0 HH12 ARG A 67 3.032 4.684 -15.485 1.00 0.00 H new ATOM 0 HH21 ARG A 67 1.348 5.948 -18.296 1.00 0.00 H new ATOM 0 HH22 ARG A 67 1.220 5.007 -16.805 1.00 0.00 H new ATOM 1044 N SER A 68 10.510 5.006 -17.041 1.00 0.00 N ATOM 1045 CA SER A 68 11.948 5.161 -16.956 1.00 0.00 C ATOM 1046 C SER A 68 12.728 3.973 -17.523 1.00 0.00 C ATOM 1047 O SER A 68 13.135 4.000 -18.685 1.00 0.00 O ATOM 1048 CB SER A 68 12.362 5.445 -15.517 1.00 0.00 C ATOM 1049 OG SER A 68 13.760 5.610 -15.503 1.00 0.00 O ATOM 0 H SER A 68 10.035 5.086 -16.142 1.00 0.00 H new ATOM 0 HA SER A 68 12.206 6.013 -17.585 1.00 0.00 H new ATOM 0 HB2 SER A 68 11.866 6.342 -15.146 1.00 0.00 H new ATOM 0 HB3 SER A 68 12.066 4.624 -14.864 1.00 0.00 H new ATOM 0 HG SER A 68 14.043 5.928 -14.620 1.00 0.00 H new ATOM 1055 N PHE A 69 12.931 2.932 -16.704 1.00 0.00 N ATOM 1056 CA PHE A 69 13.785 1.801 -17.049 1.00 0.00 C ATOM 1057 C PHE A 69 13.363 1.095 -18.344 1.00 0.00 C ATOM 1058 O PHE A 69 14.146 0.317 -18.879 1.00 0.00 O ATOM 1059 CB PHE A 69 13.996 0.841 -15.876 1.00 0.00 C ATOM 1060 CG PHE A 69 13.088 -0.365 -15.803 1.00 0.00 C ATOM 1061 CD1 PHE A 69 13.338 -1.450 -16.657 1.00 0.00 C ATOM 1062 CD2 PHE A 69 12.025 -0.416 -14.898 1.00 0.00 C ATOM 1063 CE1 PHE A 69 12.527 -2.586 -16.604 1.00 0.00 C ATOM 1064 CE2 PHE A 69 11.216 -1.560 -14.840 1.00 0.00 C ATOM 1065 CZ PHE A 69 11.468 -2.644 -15.693 1.00 0.00 C ATOM 0 H PHE A 69 12.503 2.856 -15.781 1.00 0.00 H new ATOM 0 HA PHE A 69 14.766 2.225 -17.265 1.00 0.00 H new ATOM 0 HB2 PHE A 69 15.026 0.487 -15.909 1.00 0.00 H new ATOM 0 HB3 PHE A 69 13.883 1.407 -14.951 1.00 0.00 H new ATOM 0 HD1 PHE A 69 14.159 -1.407 -17.357 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.827 0.422 -14.246 1.00 0.00 H new ATOM 0 HE1 PHE A 69 12.718 -3.418 -17.266 1.00 0.00 H new ATOM 0 HE2 PHE A 69 10.397 -1.606 -14.137 1.00 0.00 H new ATOM 0 HZ PHE A 69 10.844 -3.524 -15.646 1.00 0.00 H new ATOM 1075 N VAL A 70 12.157 1.334 -18.877 1.00 0.00 N ATOM 1076 CA VAL A 70 11.816 0.848 -20.217 1.00 0.00 C ATOM 1077 C VAL A 70 12.847 1.312 -21.258 1.00 0.00 C ATOM 1078 O VAL A 70 12.887 0.786 -22.370 1.00 0.00 O ATOM 1079 CB VAL A 70 10.370 1.248 -20.565 1.00 0.00 C ATOM 1080 CG1 VAL A 70 10.063 1.121 -22.057 1.00 0.00 C ATOM 1081 CG2 VAL A 70 9.415 0.278 -19.864 1.00 0.00 C ATOM 0 H VAL A 70 11.414 1.852 -18.409 1.00 0.00 H new ATOM 0 HA VAL A 70 11.859 -0.241 -20.230 1.00 0.00 H new ATOM 0 HB VAL A 70 10.249 2.286 -20.254 1.00 0.00 H new ATOM 0 HG11 VAL A 70 9.030 1.416 -22.242 1.00 0.00 H new ATOM 0 HG12 VAL A 70 10.733 1.769 -22.623 1.00 0.00 H new ATOM 0 HG13 VAL A 70 10.207 0.087 -22.371 1.00 0.00 H new ATOM 0 HG21 VAL A 70 8.385 0.547 -20.100 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.612 -0.738 -20.206 1.00 0.00 H new ATOM 0 HG23 VAL A 70 9.567 0.333 -18.786 1.00 0.00 H new ATOM 1091 N GLN A 71 13.686 2.291 -20.910 1.00 0.00 N ATOM 1092 CA GLN A 71 14.760 2.772 -21.769 1.00 0.00 C ATOM 1093 C GLN A 71 16.114 2.187 -21.341 1.00 0.00 C ATOM 1094 O GLN A 71 17.126 2.438 -21.991 1.00 0.00 O ATOM 1095 CB GLN A 71 14.798 4.301 -21.705 1.00 0.00 C ATOM 1096 CG GLN A 71 13.459 4.903 -22.139 1.00 0.00 C ATOM 1097 CD GLN A 71 13.464 6.421 -22.001 1.00 0.00 C ATOM 1098 OE1 GLN A 71 14.407 7.093 -22.411 1.00 0.00 O ATOM 1099 NE2 GLN A 71 12.405 6.976 -21.420 1.00 0.00 N ATOM 0 H GLN A 71 13.634 2.774 -20.013 1.00 0.00 H new ATOM 0 HA GLN A 71 14.570 2.448 -22.792 1.00 0.00 H new ATOM 0 HB2 GLN A 71 15.032 4.620 -20.689 1.00 0.00 H new ATOM 0 HB3 GLN A 71 15.594 4.676 -22.348 1.00 0.00 H new ATOM 0 HG2 GLN A 71 13.254 4.630 -23.174 1.00 0.00 H new ATOM 0 HG3 GLN A 71 12.656 4.483 -21.534 1.00 0.00 H new ATOM 0 HE21 GLN A 71 11.638 6.390 -21.090 1.00 0.00 H new ATOM 0 HE22 GLN A 71 12.359 7.988 -21.304 1.00 0.00 H new ATOM 1108 N PHE A 72 16.129 1.407 -20.252 1.00 0.00 N ATOM 1109 CA PHE A 72 17.317 0.770 -19.695 1.00 0.00 C ATOM 1110 C PHE A 72 16.940 -0.540 -18.987 1.00 0.00 C ATOM 1111 O PHE A 72 17.095 -0.655 -17.768 1.00 0.00 O ATOM 1112 CB PHE A 72 17.984 1.699 -18.680 1.00 0.00 C ATOM 1113 CG PHE A 72 18.226 3.109 -19.165 1.00 0.00 C ATOM 1114 CD1 PHE A 72 19.390 3.416 -19.878 1.00 0.00 C ATOM 1115 CD2 PHE A 72 17.284 4.111 -18.896 1.00 0.00 C ATOM 1116 CE1 PHE A 72 19.614 4.726 -20.323 1.00 0.00 C ATOM 1117 CE2 PHE A 72 17.507 5.421 -19.336 1.00 0.00 C ATOM 1118 CZ PHE A 72 18.675 5.728 -20.051 1.00 0.00 C ATOM 0 H PHE A 72 15.283 1.199 -19.721 1.00 0.00 H new ATOM 0 HA PHE A 72 18.005 0.559 -20.514 1.00 0.00 H new ATOM 0 HB2 PHE A 72 17.363 1.741 -17.785 1.00 0.00 H new ATOM 0 HB3 PHE A 72 18.939 1.264 -18.385 1.00 0.00 H new ATOM 0 HD1 PHE A 72 20.116 2.644 -20.085 1.00 0.00 H new ATOM 0 HD2 PHE A 72 16.384 3.872 -18.348 1.00 0.00 H new ATOM 0 HE1 PHE A 72 20.511 4.962 -20.876 1.00 0.00 H new ATOM 0 HE2 PHE A 72 16.782 6.193 -19.126 1.00 0.00 H new ATOM 0 HZ PHE A 72 18.849 6.738 -20.392 1.00 0.00 H new ATOM 1128 N PRO A 73 16.447 -1.534 -19.728 1.00 0.00 N ATOM 1129 CA PRO A 73 16.018 -2.807 -19.185 1.00 0.00 C ATOM 1130 C PRO A 73 17.221 -3.650 -18.775 1.00 0.00 C ATOM 1131 O PRO A 73 18.357 -3.374 -19.157 1.00 0.00 O ATOM 1132 CB PRO A 73 15.227 -3.470 -20.311 1.00 0.00 C ATOM 1133 CG PRO A 73 15.891 -2.915 -21.570 1.00 0.00 C ATOM 1134 CD PRO A 73 16.275 -1.495 -21.160 1.00 0.00 C ATOM 0 HA PRO A 73 15.413 -2.692 -18.286 1.00 0.00 H new ATOM 0 HB2 PRO A 73 15.294 -4.557 -20.265 1.00 0.00 H new ATOM 0 HB3 PRO A 73 14.169 -3.213 -20.266 1.00 0.00 H new ATOM 0 HG2 PRO A 73 16.763 -3.502 -21.858 1.00 0.00 H new ATOM 0 HG3 PRO A 73 15.209 -2.919 -22.421 1.00 0.00 H new ATOM 0 HD2 PRO A 73 17.193 -1.179 -21.656 1.00 0.00 H new ATOM 0 HD3 PRO A 73 15.499 -0.783 -21.442 1.00 0.00 H new