USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=12 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+ -137:sc= 1.14 (180deg=0.205) USER MOD Set 1.2: A 60 HIS : no HD1:sc= -1.52 K(o=-0.39,f=-1.2) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0.636 K(o=0.64,f=-0.23) USER MOD Single : A 14 ASN : amide:sc=-0.00332 K(o=-0.0033,f=-1.4!) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 22 TYR OH : rot -30:sc= -0.303 USER MOD Single : A 23 MET CE :methyl -122:sc=-0.000834 (180deg=-0.0405) USER MOD Single : A 26 SER OG : rot -104:sc= 0.895 USER MOD Single : A 27 GLN : amide:sc= -7.07! C(o=-7.1!,f=-4.4!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.139 USER MOD Single : A 32 HIS : no HD1:sc= -0.331 X(o=-0.33,f=-0.016) USER MOD Single : A 38 MET CE :methyl -162:sc= 0 (180deg=-0.337) USER MOD Single : A 39 SER OG : rot 180:sc= -0.143 USER MOD Single : A 43 ASN : amide:sc= 0.337 K(o=0.34,f=-1.8!) USER MOD Single : A 45 GLN : amide:sc= 0.991 K(o=0.99,f=-0.76) USER MOD Single : A 50 SER OG : rot 39:sc= 0.554 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -168:sc=-0.00706 (180deg=-0.15) USER MOD Single : A 64 LYS NZ :NH3+ -169:sc= 1.2 (180deg=1.1) USER MOD Single : A 68 SER OG : rot 175:sc= 1.6 USER MOD Single : A 71 GLN : amide:sc= 0.724 K(o=0.72,f=0) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -4.878 0.649 -10.364 1.00 0.00 N ATOM 74 CA PRO A 6 -3.460 0.522 -10.070 1.00 0.00 C ATOM 75 C PRO A 6 -2.955 -0.908 -10.251 1.00 0.00 C ATOM 76 O PRO A 6 -1.751 -1.119 -10.394 1.00 0.00 O ATOM 77 CB PRO A 6 -3.312 0.973 -8.616 1.00 0.00 C ATOM 78 CG PRO A 6 -4.677 0.662 -8.004 1.00 0.00 C ATOM 79 CD PRO A 6 -5.634 0.942 -9.160 1.00 0.00 C ATOM 0 HA PRO A 6 -2.864 1.125 -10.755 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.512 0.434 -8.108 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.074 2.035 -8.547 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.743 -0.372 -7.665 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.888 1.294 -7.141 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.525 0.317 -9.093 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.970 1.979 -9.150 1.00 0.00 H new ATOM 87 N LYS A 7 -3.860 -1.893 -10.248 1.00 0.00 N ATOM 88 CA LYS A 7 -3.486 -3.291 -10.411 1.00 0.00 C ATOM 89 C LYS A 7 -2.656 -3.472 -11.675 1.00 0.00 C ATOM 90 O LYS A 7 -1.779 -4.332 -11.720 1.00 0.00 O ATOM 91 CB LYS A 7 -4.744 -4.164 -10.431 1.00 0.00 C ATOM 92 CG LYS A 7 -5.523 -4.013 -9.121 1.00 0.00 C ATOM 93 CD LYS A 7 -6.785 -4.874 -9.148 1.00 0.00 C ATOM 94 CE LYS A 7 -7.548 -4.680 -7.839 1.00 0.00 C ATOM 95 NZ LYS A 7 -8.792 -5.472 -7.815 1.00 0.00 N1+ ATOM 0 H LYS A 7 -4.862 -1.740 -10.133 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.871 -3.604 -9.567 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.377 -3.881 -11.272 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.467 -5.208 -10.578 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.894 -4.306 -8.281 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.792 -2.968 -8.969 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.413 -4.595 -9.994 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.522 -5.924 -9.278 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.914 -4.971 -7.001 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.785 -3.624 -7.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.285 -5.317 -6.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.407 -5.177 -8.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.563 -6.481 -7.915 1.00 0.00 H new ATOM 109 N ASN A 8 -2.933 -2.661 -12.700 1.00 0.00 N ATOM 110 CA ASN A 8 -2.136 -2.629 -13.911 1.00 0.00 C ATOM 111 C ASN A 8 -0.671 -2.353 -13.573 1.00 0.00 C ATOM 112 O ASN A 8 0.202 -3.129 -13.959 1.00 0.00 O ATOM 113 CB ASN A 8 -2.703 -1.566 -14.855 1.00 0.00 C ATOM 114 CG ASN A 8 -1.919 -1.480 -16.159 1.00 0.00 C ATOM 115 OD1 ASN A 8 -1.428 -2.484 -16.666 1.00 0.00 O ATOM 116 ND2 ASN A 8 -1.795 -0.279 -16.715 1.00 0.00 N ATOM 0 H ASN A 8 -3.719 -2.011 -12.705 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.179 -3.597 -14.410 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.746 -1.795 -15.074 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.688 -0.596 -14.359 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.280 -0.172 -17.589 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.215 0.536 -16.268 1.00 0.00 H new ATOM 123 N ALA A 9 -0.400 -1.256 -12.856 1.00 0.00 N ATOM 124 CA ALA A 9 0.950 -0.900 -12.450 1.00 0.00 C ATOM 125 C ALA A 9 1.605 -2.039 -11.679 1.00 0.00 C ATOM 126 O ALA A 9 2.744 -2.394 -11.976 1.00 0.00 O ATOM 127 CB ALA A 9 0.943 0.383 -11.612 1.00 0.00 C ATOM 0 H ALA A 9 -1.114 -0.597 -12.545 1.00 0.00 H new ATOM 0 HA ALA A 9 1.536 -0.719 -13.351 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.963 0.632 -11.319 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.526 1.200 -12.201 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.336 0.231 -10.720 1.00 0.00 H new ATOM 133 N LEU A 10 0.903 -2.618 -10.693 1.00 0.00 N ATOM 134 CA LEU A 10 1.483 -3.696 -9.904 1.00 0.00 C ATOM 135 C LEU A 10 1.943 -4.860 -10.779 1.00 0.00 C ATOM 136 O LEU A 10 3.120 -5.210 -10.782 1.00 0.00 O ATOM 137 CB LEU A 10 0.520 -4.190 -8.824 1.00 0.00 C ATOM 138 CG LEU A 10 0.370 -3.270 -7.599 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.639 -2.487 -7.257 1.00 0.00 C ATOM 140 CD2 LEU A 10 -0.759 -2.265 -7.792 1.00 0.00 C ATOM 0 H LEU A 10 -0.048 -2.359 -10.432 1.00 0.00 H new ATOM 0 HA LEU A 10 2.361 -3.279 -9.411 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.463 -4.330 -9.274 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.856 -5.169 -8.482 1.00 0.00 H new ATOM 0 HG LEU A 10 0.150 -3.947 -6.774 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.456 -1.861 -6.383 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.449 -3.183 -7.041 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.917 -1.858 -8.102 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.837 -1.631 -6.908 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.550 -1.646 -8.665 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.698 -2.797 -7.941 1.00 0.00 H new ATOM 152 N MET A 11 1.018 -5.462 -11.524 1.00 0.00 N ATOM 153 CA MET A 11 1.329 -6.591 -12.389 1.00 0.00 C ATOM 154 C MET A 11 2.443 -6.262 -13.379 1.00 0.00 C ATOM 155 O MET A 11 3.396 -7.027 -13.515 1.00 0.00 O ATOM 156 CB MET A 11 0.061 -7.051 -13.101 1.00 0.00 C ATOM 157 CG MET A 11 -0.915 -7.548 -12.039 1.00 0.00 C ATOM 158 SD MET A 11 -2.543 -8.027 -12.656 1.00 0.00 S ATOM 159 CE MET A 11 -3.289 -8.361 -11.043 1.00 0.00 C ATOM 0 H MET A 11 0.038 -5.181 -11.543 1.00 0.00 H new ATOM 0 HA MET A 11 1.702 -7.408 -11.771 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.377 -6.230 -13.669 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.289 -7.845 -13.812 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.470 -8.404 -11.531 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.043 -6.765 -11.291 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.322 -8.680 -11.179 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.729 -9.149 -10.539 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.266 -7.455 -10.437 1.00 0.00 H new ATOM 169 N GLN A 12 2.328 -5.124 -14.069 1.00 0.00 N ATOM 170 CA GLN A 12 3.316 -4.676 -15.030 1.00 0.00 C ATOM 171 C GLN A 12 4.700 -4.582 -14.390 1.00 0.00 C ATOM 172 O GLN A 12 5.695 -5.028 -14.963 1.00 0.00 O ATOM 173 CB GLN A 12 2.843 -3.340 -15.599 1.00 0.00 C ATOM 174 CG GLN A 12 3.786 -2.863 -16.690 1.00 0.00 C ATOM 175 CD GLN A 12 3.887 -3.877 -17.823 1.00 0.00 C ATOM 176 OE1 GLN A 12 2.926 -4.113 -18.550 1.00 0.00 O ATOM 177 NE2 GLN A 12 5.059 -4.486 -17.980 1.00 0.00 N ATOM 0 H GLN A 12 1.536 -4.489 -13.969 1.00 0.00 H new ATOM 0 HA GLN A 12 3.414 -5.395 -15.843 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.836 -3.446 -16.001 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.792 -2.597 -14.803 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.435 -1.909 -17.084 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.775 -2.689 -16.267 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.836 -4.265 -17.357 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.181 -5.174 -18.723 1.00 0.00 H new ATOM 186 N LEU A 13 4.762 -3.995 -13.194 1.00 0.00 N ATOM 187 CA LEU A 13 5.990 -3.948 -12.424 1.00 0.00 C ATOM 188 C LEU A 13 6.529 -5.353 -12.225 1.00 0.00 C ATOM 189 O LEU A 13 7.687 -5.605 -12.530 1.00 0.00 O ATOM 190 CB LEU A 13 5.751 -3.263 -11.080 1.00 0.00 C ATOM 191 CG LEU A 13 6.990 -3.372 -10.188 1.00 0.00 C ATOM 192 CD1 LEU A 13 8.173 -2.609 -10.783 1.00 0.00 C ATOM 193 CD2 LEU A 13 6.648 -2.820 -8.808 1.00 0.00 C ATOM 0 H LEU A 13 3.966 -3.545 -12.741 1.00 0.00 H new ATOM 0 HA LEU A 13 6.731 -3.366 -12.973 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.504 -2.214 -11.240 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.896 -3.719 -10.581 1.00 0.00 H new ATOM 0 HG LEU A 13 7.282 -4.420 -10.112 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.037 -2.706 -10.125 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.415 -3.020 -11.763 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.912 -1.556 -10.886 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.522 -2.891 -8.161 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.347 -1.776 -8.898 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.830 -3.398 -8.378 1.00 0.00 H new ATOM 205 N ASN A 14 5.697 -6.267 -11.717 1.00 0.00 N ATOM 206 CA ASN A 14 6.135 -7.626 -11.436 1.00 0.00 C ATOM 207 C ASN A 14 6.734 -8.265 -12.688 1.00 0.00 C ATOM 208 O ASN A 14 7.706 -9.012 -12.594 1.00 0.00 O ATOM 209 CB ASN A 14 4.980 -8.443 -10.856 1.00 0.00 C ATOM 210 CG ASN A 14 4.599 -7.955 -9.462 1.00 0.00 C ATOM 211 OD1 ASN A 14 5.433 -7.407 -8.743 1.00 0.00 O ATOM 212 ND2 ASN A 14 3.345 -8.151 -9.068 1.00 0.00 N ATOM 0 H ASN A 14 4.718 -6.085 -11.494 1.00 0.00 H new ATOM 0 HA ASN A 14 6.924 -7.604 -10.684 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.116 -8.374 -11.516 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.263 -9.495 -10.810 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.047 -7.843 -8.142 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.680 -8.609 -9.691 1.00 0.00 H new ATOM 219 N GLU A 15 6.153 -7.970 -13.855 1.00 0.00 N ATOM 220 CA GLU A 15 6.704 -8.390 -15.132 1.00 0.00 C ATOM 221 C GLU A 15 8.151 -7.903 -15.282 1.00 0.00 C ATOM 222 O GLU A 15 9.075 -8.710 -15.370 1.00 0.00 O ATOM 223 CB GLU A 15 5.815 -7.865 -16.265 1.00 0.00 C ATOM 224 CG GLU A 15 6.151 -8.579 -17.572 1.00 0.00 C ATOM 225 CD GLU A 15 5.312 -8.045 -18.735 1.00 0.00 C ATOM 226 OE1 GLU A 15 5.634 -6.938 -19.222 1.00 0.00 O1- ATOM 227 OE2 GLU A 15 4.353 -8.743 -19.134 1.00 0.00 O ATOM 0 H GLU A 15 5.289 -7.434 -13.933 1.00 0.00 H new ATOM 0 HA GLU A 15 6.722 -9.479 -15.180 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.765 -8.021 -16.016 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.958 -6.791 -16.382 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.210 -8.450 -17.797 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.978 -9.649 -17.458 1.00 0.00 H new ATOM 296 N LEU A 20 15.576 -6.039 -8.817 1.00 0.00 N ATOM 297 CA LEU A 20 15.345 -4.689 -8.306 1.00 0.00 C ATOM 298 C LEU A 20 15.274 -4.578 -6.784 1.00 0.00 C ATOM 299 O LEU A 20 15.328 -5.580 -6.073 1.00 0.00 O ATOM 300 CB LEU A 20 14.110 -4.095 -8.977 1.00 0.00 C ATOM 301 CG LEU A 20 12.742 -4.433 -8.382 1.00 0.00 C ATOM 302 CD1 LEU A 20 12.604 -5.859 -7.848 1.00 0.00 C ATOM 303 CD2 LEU A 20 12.421 -3.473 -7.242 1.00 0.00 C ATOM 0 HA LEU A 20 16.228 -4.105 -8.568 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.217 -3.010 -8.975 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.110 -4.413 -10.019 1.00 0.00 H new ATOM 0 HG LEU A 20 12.045 -4.337 -9.214 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.600 -6.002 -7.447 1.00 0.00 H new ATOM 0 HD12 LEU A 20 12.776 -6.569 -8.657 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.337 -6.024 -7.058 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.445 -3.719 -6.823 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.182 -3.561 -6.467 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.406 -2.451 -7.620 1.00 0.00 H new ATOM 315 N GLN A 21 15.152 -3.341 -6.289 1.00 0.00 N ATOM 316 CA GLN A 21 15.016 -3.071 -4.861 1.00 0.00 C ATOM 317 C GLN A 21 13.928 -2.038 -4.550 1.00 0.00 C ATOM 318 O GLN A 21 13.854 -1.013 -5.227 1.00 0.00 O ATOM 319 CB GLN A 21 16.357 -2.579 -4.312 1.00 0.00 C ATOM 320 CG GLN A 21 17.522 -3.387 -4.885 1.00 0.00 C ATOM 321 CD GLN A 21 18.805 -3.196 -4.085 1.00 0.00 C ATOM 322 OE1 GLN A 21 18.899 -2.314 -3.238 1.00 0.00 O ATOM 323 NE2 GLN A 21 19.811 -4.028 -4.352 1.00 0.00 N ATOM 0 H GLN A 21 15.145 -2.503 -6.870 1.00 0.00 H new ATOM 0 HA GLN A 21 14.718 -4.003 -4.382 1.00 0.00 H new ATOM 0 HB2 GLN A 21 16.488 -1.525 -4.556 1.00 0.00 H new ATOM 0 HB3 GLN A 21 16.358 -2.657 -3.225 1.00 0.00 H new ATOM 0 HG2 GLN A 21 17.257 -4.444 -4.897 1.00 0.00 H new ATOM 0 HG3 GLN A 21 17.694 -3.090 -5.920 1.00 0.00 H new ATOM 0 HE21 GLN A 21 19.700 -4.751 -5.063 1.00 0.00 H new ATOM 0 HE22 GLN A 21 20.692 -3.942 -3.846 1.00 0.00 H new ATOM 332 N TYR A 22 13.084 -2.289 -3.537 1.00 0.00 N ATOM 333 CA TYR A 22 12.189 -1.269 -2.997 1.00 0.00 C ATOM 334 C TYR A 22 12.725 -0.839 -1.639 1.00 0.00 C ATOM 335 O TYR A 22 13.108 -1.675 -0.820 1.00 0.00 O ATOM 336 CB TYR A 22 10.741 -1.765 -2.844 1.00 0.00 C ATOM 337 CG TYR A 22 9.864 -1.414 -4.030 1.00 0.00 C ATOM 338 CD1 TYR A 22 10.070 -2.098 -5.234 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.865 -0.426 -3.942 1.00 0.00 C ATOM 340 CE1 TYR A 22 9.337 -1.760 -6.376 1.00 0.00 C ATOM 341 CE2 TYR A 22 8.158 -0.058 -5.094 1.00 0.00 C ATOM 342 CZ TYR A 22 8.401 -0.713 -6.313 1.00 0.00 C ATOM 343 OH TYR A 22 7.730 -0.330 -7.434 1.00 0.00 O ATOM 0 H TYR A 22 13.007 -3.196 -3.077 1.00 0.00 H new ATOM 0 HA TYR A 22 12.162 -0.436 -3.699 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.746 -2.847 -2.711 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.309 -1.335 -1.940 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.800 -2.892 -5.281 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.646 0.044 -2.995 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.489 -2.299 -7.299 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.423 0.732 -5.045 1.00 0.00 H new ATOM 0 HH TYR A 22 8.290 -0.491 -8.222 1.00 0.00 H new ATOM 353 N MET A 23 12.746 0.474 -1.411 1.00 0.00 N ATOM 354 CA MET A 23 13.214 1.060 -0.160 1.00 0.00 C ATOM 355 C MET A 23 12.250 2.145 0.309 1.00 0.00 C ATOM 356 O MET A 23 11.696 2.888 -0.498 1.00 0.00 O ATOM 357 CB MET A 23 14.650 1.571 -0.314 1.00 0.00 C ATOM 358 CG MET A 23 14.781 2.641 -1.399 1.00 0.00 C ATOM 359 SD MET A 23 16.485 3.157 -1.742 1.00 0.00 S ATOM 360 CE MET A 23 17.014 1.735 -2.730 1.00 0.00 C ATOM 0 H MET A 23 12.436 1.164 -2.095 1.00 0.00 H new ATOM 0 HA MET A 23 13.232 0.294 0.615 1.00 0.00 H new ATOM 0 HB2 MET A 23 14.990 1.980 0.637 1.00 0.00 H new ATOM 0 HB3 MET A 23 15.306 0.734 -0.554 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.337 2.263 -2.320 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.203 3.516 -1.101 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.881 1.269 -2.262 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.201 1.011 -2.790 1.00 0.00 H new ATOM 0 HE3 MET A 23 17.278 2.068 -3.734 1.00 0.00 H new ATOM 370 N LEU A 24 12.047 2.234 1.626 1.00 0.00 N ATOM 371 CA LEU A 24 11.066 3.129 2.219 1.00 0.00 C ATOM 372 C LEU A 24 11.773 4.333 2.832 1.00 0.00 C ATOM 373 O LEU A 24 12.699 4.211 3.631 1.00 0.00 O ATOM 374 CB LEU A 24 10.252 2.349 3.261 1.00 0.00 C ATOM 375 CG LEU A 24 9.129 3.137 3.956 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.646 4.016 5.093 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.285 3.992 3.018 1.00 0.00 C ATOM 0 H LEU A 24 12.565 1.682 2.310 1.00 0.00 H new ATOM 0 HA LEU A 24 10.380 3.506 1.460 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.812 1.478 2.774 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.935 1.976 4.024 1.00 0.00 H new ATOM 0 HG LEU A 24 8.485 2.356 4.360 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.812 4.550 5.549 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.131 3.392 5.844 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.365 4.735 4.699 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.518 4.512 3.591 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.922 4.722 2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.810 3.354 2.272 1.00 0.00 H new ATOM 389 N LEU A 25 11.288 5.502 2.420 1.00 0.00 N ATOM 390 CA LEU A 25 11.663 6.819 2.895 1.00 0.00 C ATOM 391 C LEU A 25 10.373 7.432 3.432 1.00 0.00 C ATOM 392 O LEU A 25 9.340 6.777 3.385 1.00 0.00 O ATOM 393 CB LEU A 25 12.239 7.647 1.740 1.00 0.00 C ATOM 394 CG LEU A 25 13.385 6.945 0.994 1.00 0.00 C ATOM 395 CD1 LEU A 25 13.831 7.823 -0.170 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.574 6.707 1.922 1.00 0.00 C ATOM 0 H LEU A 25 10.573 5.550 1.694 1.00 0.00 H new ATOM 0 HA LEU A 25 12.433 6.784 3.666 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.441 7.874 1.033 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.599 8.599 2.130 1.00 0.00 H new ATOM 0 HG LEU A 25 13.027 5.981 0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.644 7.332 -0.705 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.993 7.981 -0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.175 8.785 0.211 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.372 6.209 1.371 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.936 7.662 2.301 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.264 6.079 2.757 1.00 0.00 H new ATOM 408 N SER A 26 10.434 8.670 3.934 1.00 0.00 N ATOM 409 CA SER A 26 9.426 9.349 4.753 1.00 0.00 C ATOM 410 C SER A 26 8.370 8.546 5.496 1.00 0.00 C ATOM 411 O SER A 26 7.984 7.414 5.222 1.00 0.00 O ATOM 412 CB SER A 26 8.643 10.341 3.926 1.00 0.00 C ATOM 413 OG SER A 26 7.933 11.259 4.725 1.00 0.00 O ATOM 0 H SER A 26 11.246 9.265 3.767 1.00 0.00 H new ATOM 0 HA SER A 26 10.079 9.765 5.521 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.325 10.884 3.271 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.944 9.805 3.284 1.00 0.00 H new ATOM 0 HG SER A 26 6.982 11.022 4.730 1.00 0.00 H new ATOM 419 N GLN A 27 7.903 9.244 6.510 1.00 0.00 N ATOM 420 CA GLN A 27 7.011 8.783 7.521 1.00 0.00 C ATOM 421 C GLN A 27 6.901 9.911 8.548 1.00 0.00 C ATOM 422 O GLN A 27 7.357 9.797 9.685 1.00 0.00 O ATOM 423 CB GLN A 27 7.480 7.441 8.065 1.00 0.00 C ATOM 424 CG GLN A 27 6.891 7.081 9.430 1.00 0.00 C ATOM 425 CD GLN A 27 5.493 7.648 9.679 1.00 0.00 C ATOM 426 OE1 GLN A 27 5.190 8.109 10.774 1.00 0.00 O ATOM 427 NE2 GLN A 27 4.629 7.620 8.669 1.00 0.00 N ATOM 0 H GLN A 27 8.165 10.220 6.647 1.00 0.00 H new ATOM 0 HA GLN A 27 6.008 8.574 7.149 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.219 6.660 7.351 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.567 7.452 8.142 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.852 5.996 9.522 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.562 7.443 10.209 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.909 7.230 7.769 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.686 7.988 8.794 1.00 0.00 H new ATOM 436 N THR A 28 6.288 11.015 8.138 1.00 0.00 N ATOM 437 CA THR A 28 6.214 12.205 8.972 1.00 0.00 C ATOM 438 C THR A 28 5.098 13.121 8.482 1.00 0.00 C ATOM 439 O THR A 28 4.595 12.969 7.372 1.00 0.00 O ATOM 440 CB THR A 28 7.574 12.917 8.971 1.00 0.00 C ATOM 441 OG1 THR A 28 7.499 14.121 9.705 1.00 0.00 O ATOM 442 CG2 THR A 28 8.044 13.225 7.553 1.00 0.00 C ATOM 0 H THR A 28 5.834 11.109 7.230 1.00 0.00 H new ATOM 0 HA THR A 28 5.979 11.922 9.998 1.00 0.00 H new ATOM 0 HB THR A 28 8.293 12.244 9.437 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.373 14.564 9.698 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.010 13.729 7.591 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.142 12.296 6.992 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.317 13.871 7.061 1.00 0.00 H new ATOM 450 N GLY A 29 4.717 14.079 9.330 1.00 0.00 N ATOM 451 CA GLY A 29 3.597 14.963 9.078 1.00 0.00 C ATOM 452 C GLY A 29 2.802 15.116 10.369 1.00 0.00 C ATOM 453 O GLY A 29 3.331 14.859 11.450 1.00 0.00 O ATOM 0 H GLY A 29 5.188 14.258 10.217 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.951 15.935 8.734 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.964 14.557 8.289 1.00 0.00 H new ATOM 457 N PRO A 30 1.532 15.528 10.274 1.00 0.00 N ATOM 458 CA PRO A 30 0.641 15.578 11.416 1.00 0.00 C ATOM 459 C PRO A 30 0.284 14.155 11.837 1.00 0.00 C ATOM 460 O PRO A 30 0.529 13.199 11.103 1.00 0.00 O ATOM 461 CB PRO A 30 -0.600 16.326 10.939 1.00 0.00 C ATOM 462 CG PRO A 30 -0.617 16.038 9.436 1.00 0.00 C ATOM 463 CD PRO A 30 0.865 15.958 9.065 1.00 0.00 C ATOM 0 HA PRO A 30 1.092 16.074 12.275 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.503 15.964 11.430 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.532 17.394 11.145 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.136 15.106 9.213 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.126 16.827 8.883 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.030 15.252 8.251 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.240 16.925 8.730 1.00 0.00 H new ATOM 471 N VAL A 31 -0.298 14.014 13.027 1.00 0.00 N ATOM 472 CA VAL A 31 -0.627 12.716 13.595 1.00 0.00 C ATOM 473 C VAL A 31 -1.900 12.139 12.972 1.00 0.00 C ATOM 474 O VAL A 31 -2.484 11.202 13.511 1.00 0.00 O ATOM 475 CB VAL A 31 -0.745 12.841 15.118 1.00 0.00 C ATOM 476 CG1 VAL A 31 -0.583 11.476 15.789 1.00 0.00 C ATOM 477 CG2 VAL A 31 0.371 13.737 15.665 1.00 0.00 C ATOM 0 H VAL A 31 -0.554 14.801 13.623 1.00 0.00 H new ATOM 0 HA VAL A 31 0.175 12.015 13.365 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.728 13.261 15.332 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.670 11.589 16.870 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.360 10.800 15.431 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.397 11.065 15.545 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.275 13.817 16.748 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.340 13.303 15.417 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.293 14.729 15.219 1.00 0.00 H new ATOM 487 N HIS A 32 -2.343 12.689 11.837 1.00 0.00 N ATOM 488 CA HIS A 32 -3.528 12.194 11.159 1.00 0.00 C ATOM 489 C HIS A 32 -3.356 12.148 9.640 1.00 0.00 C ATOM 490 O HIS A 32 -4.209 11.593 8.949 1.00 0.00 O ATOM 491 CB HIS A 32 -4.736 13.040 11.575 1.00 0.00 C ATOM 492 CG HIS A 32 -4.597 14.507 11.252 1.00 0.00 C ATOM 493 ND1 HIS A 32 -4.390 15.523 12.192 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.656 15.059 10.003 1.00 0.00 C ATOM 495 CE1 HIS A 32 -4.325 16.660 11.479 1.00 0.00 C ATOM 496 NE2 HIS A 32 -4.483 16.412 10.167 1.00 0.00 N ATOM 0 H HIS A 32 -1.892 13.478 11.374 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.696 11.161 11.464 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.626 12.652 11.080 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.893 12.928 12.648 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.809 14.535 9.071 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.167 17.641 11.903 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.476 17.108 9.422 1.00 0.00 H new ATOM 504 N ALA A 33 -2.269 12.720 9.111 1.00 0.00 N ATOM 505 CA ALA A 33 -1.901 12.536 7.714 1.00 0.00 C ATOM 506 C ALA A 33 -0.395 12.271 7.606 1.00 0.00 C ATOM 507 O ALA A 33 0.382 13.199 7.383 1.00 0.00 O ATOM 508 CB ALA A 33 -2.330 13.762 6.902 1.00 0.00 C ATOM 0 H ALA A 33 -1.630 13.316 9.637 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.418 11.669 7.302 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.053 13.621 5.857 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.410 13.889 6.977 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.832 14.650 7.293 1.00 0.00 H new ATOM 514 N PRO A 34 0.031 11.011 7.766 1.00 0.00 N ATOM 515 CA PRO A 34 1.424 10.607 7.676 1.00 0.00 C ATOM 516 C PRO A 34 1.870 10.516 6.220 1.00 0.00 C ATOM 517 O PRO A 34 1.150 9.967 5.387 1.00 0.00 O ATOM 518 CB PRO A 34 1.473 9.237 8.337 1.00 0.00 C ATOM 519 CG PRO A 34 0.096 8.659 8.042 1.00 0.00 C ATOM 520 CD PRO A 34 -0.824 9.875 8.059 1.00 0.00 C ATOM 0 HA PRO A 34 2.090 11.323 8.157 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.267 8.617 7.921 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.657 9.313 9.409 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.073 8.154 7.076 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.198 7.925 8.792 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.616 9.778 7.317 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.308 9.988 9.029 1.00 0.00 H new ATOM 528 N LEU A 35 3.056 11.051 5.911 1.00 0.00 N ATOM 529 CA LEU A 35 3.597 10.955 4.563 1.00 0.00 C ATOM 530 C LEU A 35 4.713 9.918 4.475 1.00 0.00 C ATOM 531 O LEU A 35 5.705 9.990 5.206 1.00 0.00 O ATOM 532 CB LEU A 35 4.101 12.330 4.107 1.00 0.00 C ATOM 533 CG LEU A 35 4.498 12.428 2.630 1.00 0.00 C ATOM 534 CD1 LEU A 35 5.884 11.866 2.349 1.00 0.00 C ATOM 535 CD2 LEU A 35 3.472 11.753 1.727 1.00 0.00 C ATOM 0 H LEU A 35 3.650 11.549 6.573 1.00 0.00 H new ATOM 0 HA LEU A 35 2.797 10.626 3.899 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.324 13.068 4.306 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.963 12.603 4.716 1.00 0.00 H new ATOM 0 HG LEU A 35 4.524 13.494 2.403 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.108 11.964 1.287 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.625 12.418 2.928 1.00 0.00 H new ATOM 0 HD13 LEU A 35 5.914 10.813 2.631 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.787 11.843 0.687 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.392 10.699 1.992 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.502 12.234 1.855 1.00 0.00 H new ATOM 547 N PHE A 36 4.507 8.965 3.560 1.00 0.00 N ATOM 548 CA PHE A 36 5.430 7.887 3.254 1.00 0.00 C ATOM 549 C PHE A 36 5.892 8.029 1.809 1.00 0.00 C ATOM 550 O PHE A 36 5.072 8.285 0.927 1.00 0.00 O ATOM 551 CB PHE A 36 4.743 6.528 3.387 1.00 0.00 C ATOM 552 CG PHE A 36 4.510 6.034 4.792 1.00 0.00 C ATOM 553 CD1 PHE A 36 3.434 6.533 5.537 1.00 0.00 C ATOM 554 CD2 PHE A 36 5.368 5.069 5.347 1.00 0.00 C ATOM 555 CE1 PHE A 36 3.194 6.055 6.830 1.00 0.00 C ATOM 556 CE2 PHE A 36 5.124 4.588 6.640 1.00 0.00 C ATOM 557 CZ PHE A 36 4.034 5.074 7.377 1.00 0.00 C ATOM 0 H PHE A 36 3.658 8.929 2.995 1.00 0.00 H new ATOM 0 HA PHE A 36 6.267 7.944 3.950 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.780 6.580 2.878 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.344 5.787 2.859 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.789 7.288 5.113 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.210 4.701 4.780 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.365 6.440 7.405 1.00 0.00 H new ATOM 0 HE2 PHE A 36 5.776 3.842 7.070 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.841 4.692 8.368 1.00 0.00 H new ATOM 567 N VAL A 37 7.194 7.865 1.566 1.00 0.00 N ATOM 568 CA VAL A 37 7.697 7.897 0.204 1.00 0.00 C ATOM 569 C VAL A 37 8.540 6.663 -0.045 1.00 0.00 C ATOM 570 O VAL A 37 9.575 6.469 0.581 1.00 0.00 O ATOM 571 CB VAL A 37 8.465 9.186 -0.112 1.00 0.00 C ATOM 572 CG1 VAL A 37 7.476 10.303 -0.383 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.328 9.719 1.012 1.00 0.00 C ATOM 0 H VAL A 37 7.902 7.712 2.284 1.00 0.00 H new ATOM 0 HA VAL A 37 6.845 7.892 -0.476 1.00 0.00 H new ATOM 0 HB VAL A 37 9.102 8.915 -0.954 1.00 0.00 H new ATOM 0 HG11 VAL A 37 8.018 11.222 -0.608 1.00 0.00 H new ATOM 0 HG12 VAL A 37 6.848 10.035 -1.232 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.851 10.457 0.497 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.827 10.631 0.686 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.703 9.937 1.878 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.076 8.973 1.282 1.00 0.00 H new ATOM 583 N MET A 38 8.085 5.822 -0.971 1.00 0.00 N ATOM 584 CA MET A 38 8.778 4.585 -1.283 1.00 0.00 C ATOM 585 C MET A 38 9.483 4.806 -2.602 1.00 0.00 C ATOM 586 O MET A 38 8.896 5.358 -3.531 1.00 0.00 O ATOM 587 CB MET A 38 7.801 3.419 -1.393 1.00 0.00 C ATOM 588 CG MET A 38 7.241 3.155 -0.003 1.00 0.00 C ATOM 589 SD MET A 38 6.287 1.631 0.189 1.00 0.00 S ATOM 590 CE MET A 38 7.609 0.578 0.835 1.00 0.00 C ATOM 0 H MET A 38 7.238 5.980 -1.516 1.00 0.00 H new ATOM 0 HA MET A 38 9.484 4.332 -0.492 1.00 0.00 H new ATOM 0 HB2 MET A 38 6.998 3.657 -2.090 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.305 2.532 -1.778 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.071 3.133 0.703 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.606 3.996 0.277 1.00 0.00 H new ATOM 0 HE1 MET A 38 7.328 -0.469 0.723 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.529 0.768 0.281 1.00 0.00 H new ATOM 0 HE3 MET A 38 7.768 0.800 1.890 1.00 0.00 H new ATOM 600 N SER A 39 10.741 4.379 -2.691 1.00 0.00 N ATOM 601 CA SER A 39 11.514 4.577 -3.895 1.00 0.00 C ATOM 602 C SER A 39 12.027 3.236 -4.393 1.00 0.00 C ATOM 603 O SER A 39 12.516 2.411 -3.622 1.00 0.00 O ATOM 604 CB SER A 39 12.604 5.622 -3.652 1.00 0.00 C ATOM 605 OG SER A 39 13.669 5.086 -2.899 1.00 0.00 O ATOM 0 H SER A 39 11.237 3.896 -1.942 1.00 0.00 H new ATOM 0 HA SER A 39 10.894 4.982 -4.695 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.980 5.988 -4.608 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.180 6.478 -3.127 1.00 0.00 H new ATOM 0 HG SER A 39 14.351 5.776 -2.761 1.00 0.00 H new ATOM 611 N VAL A 40 11.906 3.019 -5.701 1.00 0.00 N ATOM 612 CA VAL A 40 12.275 1.761 -6.327 1.00 0.00 C ATOM 613 C VAL A 40 13.524 1.953 -7.173 1.00 0.00 C ATOM 614 O VAL A 40 13.630 2.928 -7.915 1.00 0.00 O ATOM 615 CB VAL A 40 11.102 1.233 -7.154 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.677 2.210 -8.246 1.00 0.00 C ATOM 617 CG2 VAL A 40 11.483 -0.091 -7.806 1.00 0.00 C ATOM 0 H VAL A 40 11.548 3.716 -6.354 1.00 0.00 H new ATOM 0 HA VAL A 40 12.504 1.019 -5.562 1.00 0.00 H new ATOM 0 HB VAL A 40 10.264 1.100 -6.470 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.841 1.790 -8.805 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.372 3.153 -7.792 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.514 2.387 -8.922 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.643 -0.462 -8.394 1.00 0.00 H new ATOM 0 HG22 VAL A 40 12.344 0.059 -8.458 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.735 -0.818 -7.034 1.00 0.00 H new ATOM 627 N GLU A 41 14.465 1.012 -7.053 1.00 0.00 N ATOM 628 CA GLU A 41 15.747 1.055 -7.739 1.00 0.00 C ATOM 629 C GLU A 41 15.856 -0.071 -8.756 1.00 0.00 C ATOM 630 O GLU A 41 15.807 -1.248 -8.400 1.00 0.00 O ATOM 631 CB GLU A 41 16.868 0.947 -6.700 1.00 0.00 C ATOM 632 CG GLU A 41 18.240 0.938 -7.381 1.00 0.00 C ATOM 633 CD GLU A 41 19.366 0.862 -6.354 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.698 1.920 -5.774 1.00 0.00 O ATOM 635 OE2 GLU A 41 19.891 -0.257 -6.157 1.00 0.00 O1- ATOM 0 H GLU A 41 14.349 0.187 -6.465 1.00 0.00 H new ATOM 0 HA GLU A 41 15.835 1.998 -8.279 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.807 1.784 -6.004 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.741 0.036 -6.115 1.00 0.00 H new ATOM 0 HG2 GLU A 41 18.306 0.088 -8.060 1.00 0.00 H new ATOM 0 HG3 GLU A 41 18.355 1.838 -7.985 1.00 0.00 H new ATOM 642 N VAL A 42 16.008 0.316 -10.027 1.00 0.00 N ATOM 643 CA VAL A 42 16.211 -0.597 -11.142 1.00 0.00 C ATOM 644 C VAL A 42 17.325 -0.046 -12.029 1.00 0.00 C ATOM 645 O VAL A 42 17.328 1.148 -12.321 1.00 0.00 O ATOM 646 CB VAL A 42 14.926 -0.728 -11.962 1.00 0.00 C ATOM 647 CG1 VAL A 42 15.073 -1.935 -12.881 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.677 -0.918 -11.104 1.00 0.00 C ATOM 0 H VAL A 42 15.992 1.296 -10.309 1.00 0.00 H new ATOM 0 HA VAL A 42 16.483 -1.581 -10.760 1.00 0.00 H new ATOM 0 HB VAL A 42 14.793 0.202 -12.516 1.00 0.00 H new ATOM 0 HG11 VAL A 42 14.168 -2.050 -13.478 1.00 0.00 H new ATOM 0 HG12 VAL A 42 15.927 -1.787 -13.542 1.00 0.00 H new ATOM 0 HG13 VAL A 42 15.229 -2.832 -12.282 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.802 -1.004 -11.749 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.779 -1.825 -10.508 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.557 -0.061 -10.442 1.00 0.00 H new ATOM 658 N ASN A 43 18.267 -0.889 -12.463 1.00 0.00 N ATOM 659 CA ASN A 43 19.394 -0.489 -13.305 1.00 0.00 C ATOM 660 C ASN A 43 20.183 0.710 -12.753 1.00 0.00 C ATOM 661 O ASN A 43 20.938 1.342 -13.493 1.00 0.00 O ATOM 662 CB ASN A 43 18.897 -0.218 -14.735 1.00 0.00 C ATOM 663 CG ASN A 43 20.031 -0.273 -15.753 1.00 0.00 C ATOM 664 OD1 ASN A 43 21.097 -0.822 -15.485 1.00 0.00 O ATOM 665 ND2 ASN A 43 19.810 0.298 -16.933 1.00 0.00 N ATOM 0 H ASN A 43 18.266 -1.883 -12.235 1.00 0.00 H new ATOM 0 HA ASN A 43 20.100 -1.319 -13.311 1.00 0.00 H new ATOM 0 HB2 ASN A 43 18.136 -0.952 -15.000 1.00 0.00 H new ATOM 0 HB3 ASN A 43 18.422 0.762 -14.774 1.00 0.00 H new ATOM 0 HD21 ASN A 43 20.537 0.289 -17.648 1.00 0.00 H new ATOM 0 HD22 ASN A 43 18.913 0.745 -17.123 1.00 0.00 H new ATOM 672 N GLY A 44 20.021 1.037 -11.467 1.00 0.00 N ATOM 673 CA GLY A 44 20.711 2.168 -10.848 1.00 0.00 C ATOM 674 C GLY A 44 19.919 3.465 -10.952 1.00 0.00 C ATOM 675 O GLY A 44 20.430 4.530 -10.608 1.00 0.00 O ATOM 0 H GLY A 44 19.410 0.526 -10.830 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.898 1.944 -9.798 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.683 2.301 -11.324 1.00 0.00 H new ATOM 679 N GLN A 45 18.673 3.376 -11.423 1.00 0.00 N ATOM 680 CA GLN A 45 17.767 4.502 -11.477 1.00 0.00 C ATOM 681 C GLN A 45 16.773 4.310 -10.349 1.00 0.00 C ATOM 682 O GLN A 45 16.244 3.214 -10.166 1.00 0.00 O ATOM 683 CB GLN A 45 17.026 4.515 -12.811 1.00 0.00 C ATOM 684 CG GLN A 45 17.919 5.091 -13.905 1.00 0.00 C ATOM 685 CD GLN A 45 17.287 4.998 -15.289 1.00 0.00 C ATOM 686 OE1 GLN A 45 16.125 4.629 -15.439 1.00 0.00 O ATOM 687 NE2 GLN A 45 18.050 5.333 -16.326 1.00 0.00 N ATOM 0 H GLN A 45 18.271 2.509 -11.778 1.00 0.00 H new ATOM 0 HA GLN A 45 18.308 5.443 -11.380 1.00 0.00 H new ATOM 0 HB2 GLN A 45 16.721 3.502 -13.076 1.00 0.00 H new ATOM 0 HB3 GLN A 45 16.116 5.109 -12.724 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.137 6.135 -13.679 1.00 0.00 H new ATOM 0 HG3 GLN A 45 18.871 4.560 -13.908 1.00 0.00 H new ATOM 0 HE21 GLN A 45 19.012 5.636 -16.174 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.673 5.287 -17.273 1.00 0.00 H new ATOM 696 N VAL A 46 16.526 5.379 -9.596 1.00 0.00 N ATOM 697 CA VAL A 46 15.654 5.299 -8.443 1.00 0.00 C ATOM 698 C VAL A 46 14.536 6.315 -8.605 1.00 0.00 C ATOM 699 O VAL A 46 14.787 7.476 -8.923 1.00 0.00 O ATOM 700 CB VAL A 46 16.448 5.513 -7.149 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.556 5.261 -5.936 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.649 4.571 -7.077 1.00 0.00 C ATOM 0 H VAL A 46 16.919 6.304 -9.768 1.00 0.00 H new ATOM 0 HA VAL A 46 15.212 4.305 -8.375 1.00 0.00 H new ATOM 0 HB VAL A 46 16.802 6.544 -7.146 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.131 5.416 -5.023 1.00 0.00 H new ATOM 0 HG12 VAL A 46 14.712 5.951 -5.955 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.187 4.236 -5.963 1.00 0.00 H new ATOM 0 HG21 VAL A 46 18.193 4.745 -6.149 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.303 3.538 -7.106 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.309 4.757 -7.925 1.00 0.00 H new ATOM 712 N PHE A 47 13.301 5.864 -8.384 1.00 0.00 N ATOM 713 CA PHE A 47 12.126 6.699 -8.549 1.00 0.00 C ATOM 714 C PHE A 47 11.273 6.605 -7.296 1.00 0.00 C ATOM 715 O PHE A 47 11.048 5.519 -6.772 1.00 0.00 O ATOM 716 CB PHE A 47 11.371 6.286 -9.810 1.00 0.00 C ATOM 717 CG PHE A 47 12.066 6.763 -11.067 1.00 0.00 C ATOM 718 CD1 PHE A 47 13.060 5.985 -11.679 1.00 0.00 C ATOM 719 CD2 PHE A 47 11.708 8.000 -11.619 1.00 0.00 C ATOM 720 CE1 PHE A 47 13.694 6.447 -12.838 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.366 8.477 -12.758 1.00 0.00 C ATOM 722 CZ PHE A 47 13.366 7.702 -13.364 1.00 0.00 C ATOM 0 H PHE A 47 13.094 4.911 -8.086 1.00 0.00 H new ATOM 0 HA PHE A 47 12.409 7.743 -8.679 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.277 5.200 -9.837 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.360 6.693 -9.777 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.336 5.030 -11.256 1.00 0.00 H new ATOM 0 HD2 PHE A 47 10.923 8.586 -11.165 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.437 5.835 -13.327 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.104 9.440 -13.170 1.00 0.00 H new ATOM 0 HZ PHE A 47 13.883 8.074 -14.236 1.00 0.00 H new ATOM 732 N GLU A 48 10.805 7.759 -6.825 1.00 0.00 N ATOM 733 CA GLU A 48 10.184 7.909 -5.519 1.00 0.00 C ATOM 734 C GLU A 48 8.719 8.319 -5.669 1.00 0.00 C ATOM 735 O GLU A 48 8.395 9.195 -6.470 1.00 0.00 O ATOM 736 CB GLU A 48 10.978 8.964 -4.747 1.00 0.00 C ATOM 737 CG GLU A 48 10.577 8.995 -3.277 1.00 0.00 C ATOM 738 CD GLU A 48 11.152 10.230 -2.591 1.00 0.00 C ATOM 739 OE1 GLU A 48 12.361 10.203 -2.271 1.00 0.00 O ATOM 740 OE2 GLU A 48 10.378 11.194 -2.393 1.00 0.00 O1- ATOM 0 H GLU A 48 10.850 8.630 -7.354 1.00 0.00 H new ATOM 0 HA GLU A 48 10.197 6.964 -4.976 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.044 8.753 -4.831 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.811 9.945 -5.192 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.490 8.997 -3.191 1.00 0.00 H new ATOM 0 HG3 GLU A 48 10.935 8.095 -2.777 1.00 0.00 H new ATOM 747 N GLY A 49 7.836 7.682 -4.894 1.00 0.00 N ATOM 748 CA GLY A 49 6.411 7.968 -4.924 1.00 0.00 C ATOM 749 C GLY A 49 5.898 8.275 -3.521 1.00 0.00 C ATOM 750 O GLY A 49 6.241 7.571 -2.573 1.00 0.00 O ATOM 0 H GLY A 49 8.096 6.953 -4.229 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.218 8.816 -5.582 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.872 7.115 -5.336 1.00 0.00 H new ATOM 754 N SER A 50 5.080 9.326 -3.399 1.00 0.00 N ATOM 755 CA SER A 50 4.607 9.836 -2.118 1.00 0.00 C ATOM 756 C SER A 50 3.132 9.531 -1.908 1.00 0.00 C ATOM 757 O SER A 50 2.274 10.033 -2.631 1.00 0.00 O ATOM 758 CB SER A 50 4.860 11.344 -2.029 1.00 0.00 C ATOM 759 OG SER A 50 4.155 12.030 -3.045 1.00 0.00 O ATOM 0 H SER A 50 4.726 9.849 -4.200 1.00 0.00 H new ATOM 0 HA SER A 50 5.163 9.333 -1.327 1.00 0.00 H new ATOM 0 HB2 SER A 50 4.549 11.713 -1.051 1.00 0.00 H new ATOM 0 HB3 SER A 50 5.927 11.545 -2.121 1.00 0.00 H new ATOM 0 HG SER A 50 3.273 11.619 -3.166 1.00 0.00 H new ATOM 765 N GLY A 51 2.845 8.696 -0.909 1.00 0.00 N ATOM 766 CA GLY A 51 1.483 8.344 -0.555 1.00 0.00 C ATOM 767 C GLY A 51 1.247 8.362 0.953 1.00 0.00 C ATOM 768 O GLY A 51 2.180 8.185 1.742 1.00 0.00 O ATOM 0 H GLY A 51 3.554 8.249 -0.327 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.795 9.040 -1.035 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.255 7.351 -0.943 1.00 0.00 H new ATOM 772 N PRO A 52 -0.009 8.577 1.359 1.00 0.00 N ATOM 773 CA PRO A 52 -0.479 8.248 2.687 1.00 0.00 C ATOM 774 C PRO A 52 -0.656 6.728 2.687 1.00 0.00 C ATOM 775 O PRO A 52 -1.207 6.185 1.728 1.00 0.00 O ATOM 776 CB PRO A 52 -1.815 8.973 2.833 1.00 0.00 C ATOM 777 CG PRO A 52 -2.344 9.018 1.401 1.00 0.00 C ATOM 778 CD PRO A 52 -1.075 9.140 0.552 1.00 0.00 C ATOM 0 HA PRO A 52 0.182 8.537 3.504 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.494 8.437 3.497 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.688 9.973 3.247 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.907 8.118 1.153 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.012 9.865 1.247 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -1.180 8.601 -0.389 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.869 10.181 0.302 1.00 0.00 H new ATOM 786 N THR A 53 -0.199 6.045 3.741 1.00 0.00 N ATOM 787 CA THR A 53 -0.129 4.585 3.789 1.00 0.00 C ATOM 788 C THR A 53 0.877 4.063 2.756 1.00 0.00 C ATOM 789 O THR A 53 1.054 4.635 1.684 1.00 0.00 O ATOM 790 CB THR A 53 -1.530 3.973 3.634 1.00 0.00 C ATOM 791 OG1 THR A 53 -2.274 4.155 4.809 1.00 0.00 O ATOM 792 CG2 THR A 53 -1.490 2.478 3.347 1.00 0.00 C ATOM 0 H THR A 53 0.136 6.496 4.592 1.00 0.00 H new ATOM 0 HA THR A 53 0.238 4.271 4.766 1.00 0.00 H new ATOM 0 HB THR A 53 -1.989 4.485 2.788 1.00 0.00 H new ATOM 0 HG1 THR A 53 -3.165 3.762 4.696 1.00 0.00 H new ATOM 0 HG21 THR A 53 -2.507 2.099 3.247 1.00 0.00 H new ATOM 0 HG22 THR A 53 -0.944 2.300 2.421 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.990 1.963 4.168 1.00 0.00 H new ATOM 800 N LYS A 54 1.550 2.955 3.088 1.00 0.00 N ATOM 801 CA LYS A 54 2.617 2.401 2.256 1.00 0.00 C ATOM 802 C LYS A 54 2.140 1.940 0.875 1.00 0.00 C ATOM 803 O LYS A 54 2.941 1.891 -0.056 1.00 0.00 O ATOM 804 CB LYS A 54 3.257 1.216 2.986 1.00 0.00 C ATOM 805 CG LYS A 54 3.912 1.619 4.311 1.00 0.00 C ATOM 806 CD LYS A 54 4.551 0.387 4.951 1.00 0.00 C ATOM 807 CE LYS A 54 5.231 0.749 6.272 1.00 0.00 C ATOM 808 NZ LYS A 54 5.951 -0.407 6.832 1.00 0.00 N1+ ATOM 0 H LYS A 54 1.369 2.421 3.938 1.00 0.00 H new ATOM 0 HA LYS A 54 3.336 3.203 2.090 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.496 0.459 3.177 1.00 0.00 H new ATOM 0 HB3 LYS A 54 4.006 0.759 2.340 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.666 2.387 4.139 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.168 2.048 4.982 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.790 -0.373 5.126 1.00 0.00 H new ATOM 0 HD3 LYS A 54 5.282 -0.045 4.268 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.927 1.572 6.113 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.484 1.097 6.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.403 -0.134 7.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.281 -1.183 7.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.679 -0.722 6.159 1.00 0.00 H new ATOM 822 N LYS A 55 0.853 1.607 0.729 1.00 0.00 N ATOM 823 CA LYS A 55 0.309 1.055 -0.509 1.00 0.00 C ATOM 824 C LYS A 55 0.571 1.960 -1.708 1.00 0.00 C ATOM 825 O LYS A 55 1.367 1.629 -2.587 1.00 0.00 O ATOM 826 CB LYS A 55 -1.196 0.810 -0.355 1.00 0.00 C ATOM 827 CG LYS A 55 -1.464 -0.422 0.512 1.00 0.00 C ATOM 828 CD LYS A 55 -2.966 -0.698 0.561 1.00 0.00 C ATOM 829 CE LYS A 55 -3.192 -2.189 0.804 1.00 0.00 C ATOM 830 NZ LYS A 55 -4.525 -2.442 1.382 1.00 0.00 N1+ ATOM 0 H LYS A 55 0.160 1.714 1.470 1.00 0.00 H new ATOM 0 HA LYS A 55 0.819 0.110 -0.697 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.667 1.685 0.094 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.648 0.674 -1.337 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.938 -1.286 0.106 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.081 -0.260 1.520 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.430 -0.113 1.355 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.435 -0.394 -0.375 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -3.092 -2.732 -0.136 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.423 -2.571 1.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.649 -3.463 1.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.610 -1.943 2.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.258 -2.099 0.728 1.00 0.00 H new ATOM 844 N LYS A 56 -0.109 3.108 -1.723 1.00 0.00 N ATOM 845 CA LYS A 56 -0.036 4.089 -2.797 1.00 0.00 C ATOM 846 C LYS A 56 1.398 4.536 -3.063 1.00 0.00 C ATOM 847 O LYS A 56 1.754 4.798 -4.209 1.00 0.00 O ATOM 848 CB LYS A 56 -0.955 5.255 -2.420 1.00 0.00 C ATOM 849 CG LYS A 56 -1.143 6.263 -3.557 1.00 0.00 C ATOM 850 CD LYS A 56 -0.065 7.349 -3.581 1.00 0.00 C ATOM 851 CE LYS A 56 -0.271 8.211 -4.827 1.00 0.00 C ATOM 852 NZ LYS A 56 0.768 9.251 -4.942 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.739 3.384 -0.970 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.372 3.648 -3.735 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.928 4.862 -2.126 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.543 5.769 -1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.137 5.733 -4.509 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.122 6.733 -3.460 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.125 7.962 -2.682 1.00 0.00 H new ATOM 0 HD3 LYS A 56 0.927 6.898 -3.593 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.255 7.579 -5.715 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.254 8.680 -4.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 0.329 10.151 -5.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.245 9.368 -4.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 1.464 8.968 -5.661 1.00 0.00 H new ATOM 866 N ALA A 57 2.220 4.628 -2.017 1.00 0.00 N ATOM 867 CA ALA A 57 3.605 5.033 -2.164 1.00 0.00 C ATOM 868 C ALA A 57 4.344 4.140 -3.166 1.00 0.00 C ATOM 869 O ALA A 57 4.735 4.613 -4.235 1.00 0.00 O ATOM 870 CB ALA A 57 4.279 5.029 -0.790 1.00 0.00 C ATOM 0 H ALA A 57 1.942 4.425 -1.057 1.00 0.00 H new ATOM 0 HA ALA A 57 3.643 6.045 -2.568 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.321 5.333 -0.895 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.763 5.725 -0.129 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.235 4.026 -0.366 1.00 0.00 H new ATOM 876 N LYS A 58 4.543 2.856 -2.831 1.00 0.00 N ATOM 877 CA LYS A 58 5.250 1.932 -3.713 1.00 0.00 C ATOM 878 C LYS A 58 4.579 1.893 -5.090 1.00 0.00 C ATOM 879 O LYS A 58 5.260 1.785 -6.106 1.00 0.00 O ATOM 880 CB LYS A 58 5.349 0.530 -3.084 1.00 0.00 C ATOM 881 CG LYS A 58 4.247 -0.413 -3.553 1.00 0.00 C ATOM 882 CD LYS A 58 4.248 -1.701 -2.731 1.00 0.00 C ATOM 883 CE LYS A 58 3.166 -2.648 -3.251 1.00 0.00 C ATOM 884 NZ LYS A 58 1.811 -2.122 -2.998 1.00 0.00 N1+ ATOM 0 H LYS A 58 4.223 2.440 -1.956 1.00 0.00 H new ATOM 0 HA LYS A 58 6.270 2.292 -3.848 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.319 0.096 -3.328 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.304 0.621 -1.999 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.279 0.080 -3.464 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.389 -0.649 -4.608 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.225 -2.181 -2.792 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.070 -1.473 -1.680 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.302 -2.803 -4.321 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.274 -3.621 -2.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.110 -2.869 -3.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.740 -1.807 -2.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.627 -1.318 -3.631 1.00 0.00 H new ATOM 898 N LEU A 59 3.246 1.984 -5.110 1.00 0.00 N ATOM 899 CA LEU A 59 2.448 1.953 -6.329 1.00 0.00 C ATOM 900 C LEU A 59 2.908 3.034 -7.301 1.00 0.00 C ATOM 901 O LEU A 59 3.350 2.748 -8.413 1.00 0.00 O ATOM 902 CB LEU A 59 0.970 2.092 -5.937 1.00 0.00 C ATOM 903 CG LEU A 59 -0.024 2.038 -7.103 1.00 0.00 C ATOM 904 CD1 LEU A 59 -0.145 3.363 -7.843 1.00 0.00 C ATOM 905 CD2 LEU A 59 0.390 0.978 -8.111 1.00 0.00 C ATOM 0 H LEU A 59 2.686 2.083 -4.263 1.00 0.00 H new ATOM 0 HA LEU A 59 2.579 1.006 -6.853 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.722 1.298 -5.232 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.838 3.038 -5.412 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.989 1.799 -6.657 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -0.863 3.261 -8.657 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -0.486 4.135 -7.153 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.827 3.643 -8.249 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.328 0.955 -8.931 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.380 1.214 -8.502 1.00 0.00 H new ATOM 0 HD23 LEU A 59 0.416 0.003 -7.624 1.00 0.00 H new ATOM 917 N HIS A 60 2.796 4.289 -6.876 1.00 0.00 N ATOM 918 CA HIS A 60 3.224 5.429 -7.660 1.00 0.00 C ATOM 919 C HIS A 60 4.691 5.301 -8.071 1.00 0.00 C ATOM 920 O HIS A 60 5.045 5.612 -9.206 1.00 0.00 O ATOM 921 CB HIS A 60 2.974 6.691 -6.834 1.00 0.00 C ATOM 922 CG HIS A 60 3.043 7.972 -7.621 1.00 0.00 C ATOM 923 ND1 HIS A 60 3.282 9.237 -7.082 1.00 0.00 N ATOM 924 CD2 HIS A 60 2.870 8.079 -8.969 1.00 0.00 C ATOM 925 CE1 HIS A 60 3.231 10.078 -8.126 1.00 0.00 C ATOM 926 NE2 HIS A 60 2.986 9.414 -9.269 1.00 0.00 N ATOM 0 H HIS A 60 2.401 4.539 -5.969 1.00 0.00 H new ATOM 0 HA HIS A 60 2.653 5.481 -8.587 1.00 0.00 H new ATOM 0 HB2 HIS A 60 1.991 6.617 -6.368 1.00 0.00 H new ATOM 0 HB3 HIS A 60 3.706 6.734 -6.028 1.00 0.00 H new ATOM 0 HD2 HIS A 60 2.680 7.274 -9.663 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.369 11.147 -8.057 1.00 0.00 H new ATOM 0 HE2 HIS A 60 2.901 9.829 -10.197 1.00 0.00 H new ATOM 934 N ALA A 61 5.546 4.837 -7.154 1.00 0.00 N ATOM 935 CA ALA A 61 6.940 4.568 -7.478 1.00 0.00 C ATOM 936 C ALA A 61 7.061 3.597 -8.653 1.00 0.00 C ATOM 937 O ALA A 61 7.819 3.846 -9.590 1.00 0.00 O ATOM 938 CB ALA A 61 7.661 4.043 -6.236 1.00 0.00 C ATOM 0 H ALA A 61 5.293 4.642 -6.185 1.00 0.00 H new ATOM 0 HA ALA A 61 7.416 5.498 -7.790 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.704 3.842 -6.479 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.610 4.789 -5.443 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.183 3.123 -5.899 1.00 0.00 H new ATOM 944 N ALA A 62 6.305 2.493 -8.605 1.00 0.00 N ATOM 945 CA ALA A 62 6.271 1.486 -9.658 1.00 0.00 C ATOM 946 C ALA A 62 5.911 2.110 -10.999 1.00 0.00 C ATOM 947 O ALA A 62 6.560 1.843 -12.006 1.00 0.00 O ATOM 948 CB ALA A 62 5.234 0.420 -9.304 1.00 0.00 C ATOM 0 H ALA A 62 5.692 2.277 -7.819 1.00 0.00 H new ATOM 0 HA ALA A 62 7.261 1.038 -9.739 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.206 -0.335 -10.090 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.504 -0.050 -8.358 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.252 0.884 -9.211 1.00 0.00 H new ATOM 954 N GLU A 63 4.870 2.950 -10.998 1.00 0.00 N ATOM 955 CA GLU A 63 4.410 3.649 -12.186 1.00 0.00 C ATOM 956 C GLU A 63 5.552 4.444 -12.813 1.00 0.00 C ATOM 957 O GLU A 63 5.924 4.211 -13.965 1.00 0.00 O ATOM 958 CB GLU A 63 3.263 4.586 -11.791 1.00 0.00 C ATOM 959 CG GLU A 63 2.003 3.810 -11.394 1.00 0.00 C ATOM 960 CD GLU A 63 1.065 3.658 -12.589 1.00 0.00 C ATOM 961 OE1 GLU A 63 1.573 3.408 -13.703 1.00 0.00 O1- ATOM 962 OE2 GLU A 63 -0.162 3.794 -12.380 1.00 0.00 O ATOM 0 H GLU A 63 4.324 3.160 -10.162 1.00 0.00 H new ATOM 0 HA GLU A 63 4.059 2.927 -12.923 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.579 5.216 -10.959 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.033 5.250 -12.624 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.280 2.826 -11.015 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.489 4.330 -10.586 1.00 0.00 H new ATOM 969 N LYS A 64 6.112 5.388 -12.047 1.00 0.00 N ATOM 970 CA LYS A 64 7.190 6.231 -12.559 1.00 0.00 C ATOM 971 C LYS A 64 8.340 5.383 -13.077 1.00 0.00 C ATOM 972 O LYS A 64 8.763 5.533 -14.223 1.00 0.00 O ATOM 973 CB LYS A 64 7.729 7.154 -11.460 1.00 0.00 C ATOM 974 CG LYS A 64 6.696 8.164 -10.970 1.00 0.00 C ATOM 975 CD LYS A 64 7.343 9.018 -9.881 1.00 0.00 C ATOM 976 CE LYS A 64 6.332 9.994 -9.288 1.00 0.00 C ATOM 977 NZ LYS A 64 6.961 10.852 -8.262 1.00 0.00 N1+ ATOM 0 H LYS A 64 5.839 5.583 -11.084 1.00 0.00 H new ATOM 0 HA LYS A 64 6.775 6.827 -13.372 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.065 6.549 -10.618 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.601 7.688 -11.837 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.357 8.792 -11.794 1.00 0.00 H new ATOM 0 HG3 LYS A 64 5.818 7.650 -10.579 1.00 0.00 H new ATOM 0 HD2 LYS A 64 7.739 8.375 -9.095 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.186 9.569 -10.297 1.00 0.00 H new ATOM 0 HE2 LYS A 64 5.914 10.615 -10.080 1.00 0.00 H new ATOM 0 HE3 LYS A 64 5.503 9.441 -8.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.224 11.373 -7.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.498 10.260 -7.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 7.605 11.527 -8.721 1.00 0.00 H new ATOM 991 N ALA A 65 8.843 4.488 -12.226 1.00 0.00 N ATOM 992 CA ALA A 65 9.954 3.633 -12.580 1.00 0.00 C ATOM 993 C ALA A 65 9.670 2.832 -13.845 1.00 0.00 C ATOM 994 O ALA A 65 10.574 2.670 -14.653 1.00 0.00 O ATOM 995 CB ALA A 65 10.297 2.737 -11.397 1.00 0.00 C ATOM 0 H ALA A 65 8.488 4.343 -11.281 1.00 0.00 H new ATOM 0 HA ALA A 65 10.821 4.254 -12.807 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.134 2.091 -11.661 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.570 3.354 -10.541 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.432 2.124 -11.142 1.00 0.00 H new ATOM 1001 N LEU A 66 8.444 2.334 -14.034 1.00 0.00 N ATOM 1002 CA LEU A 66 8.074 1.666 -15.275 1.00 0.00 C ATOM 1003 C LEU A 66 8.345 2.592 -16.460 1.00 0.00 C ATOM 1004 O LEU A 66 9.037 2.198 -17.399 1.00 0.00 O ATOM 1005 CB LEU A 66 6.595 1.266 -15.205 1.00 0.00 C ATOM 1006 CG LEU A 66 5.960 1.003 -16.577 1.00 0.00 C ATOM 1007 CD1 LEU A 66 6.573 -0.209 -17.273 1.00 0.00 C ATOM 1008 CD2 LEU A 66 4.469 0.746 -16.386 1.00 0.00 C ATOM 0 H LEU A 66 7.696 2.383 -13.342 1.00 0.00 H new ATOM 0 HA LEU A 66 8.672 0.765 -15.412 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.499 0.369 -14.593 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.038 2.056 -14.702 1.00 0.00 H new ATOM 0 HG LEU A 66 6.140 1.879 -17.200 1.00 0.00 H new ATOM 0 HD11 LEU A 66 6.092 -0.355 -18.240 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.640 -0.043 -17.420 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.426 -1.096 -16.656 1.00 0.00 H new ATOM 0 HD21 LEU A 66 4.005 0.558 -17.354 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.329 -0.122 -15.742 1.00 0.00 H new ATOM 0 HD23 LEU A 66 4.005 1.618 -15.925 1.00 0.00 H new ATOM 1020 N ARG A 67 7.806 3.823 -16.422 1.00 0.00 N ATOM 1021 CA ARG A 67 7.937 4.750 -17.543 1.00 0.00 C ATOM 1022 C ARG A 67 9.403 4.958 -17.894 1.00 0.00 C ATOM 1023 O ARG A 67 9.794 4.902 -19.060 1.00 0.00 O ATOM 1024 CB ARG A 67 7.295 6.110 -17.234 1.00 0.00 C ATOM 1025 CG ARG A 67 5.937 6.059 -16.531 1.00 0.00 C ATOM 1026 CD ARG A 67 4.987 5.014 -17.125 1.00 0.00 C ATOM 1027 NE ARG A 67 3.764 4.882 -16.323 1.00 0.00 N ATOM 1028 CZ ARG A 67 2.655 5.605 -16.496 1.00 0.00 C ATOM 1029 NH1 ARG A 67 2.593 6.550 -17.431 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 1.598 5.375 -15.721 1.00 0.00 N ATOM 0 H ARG A 67 7.280 4.191 -15.629 1.00 0.00 H new ATOM 0 HA ARG A 67 7.414 4.305 -18.390 1.00 0.00 H new ATOM 0 HB2 ARG A 67 7.983 6.683 -16.613 1.00 0.00 H new ATOM 0 HB3 ARG A 67 7.179 6.657 -18.170 1.00 0.00 H new ATOM 0 HG2 ARG A 67 6.091 5.841 -15.474 1.00 0.00 H new ATOM 0 HG3 ARG A 67 5.468 7.041 -16.589 1.00 0.00 H new ATOM 0 HD2 ARG A 67 4.726 5.296 -18.145 1.00 0.00 H new ATOM 0 HD3 ARG A 67 5.493 4.050 -17.180 1.00 0.00 H new ATOM 0 HE ARG A 67 3.762 4.186 -15.578 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.400 6.730 -18.028 1.00 0.00 H new ATOM 0 HH12 ARG A 67 1.738 7.094 -17.551 1.00 0.00 H new ATOM 0 HH21 ARG A 67 1.640 4.652 -15.003 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.746 5.922 -15.845 1.00 0.00 H new ATOM 1044 N SER A 68 10.211 5.204 -16.863 1.00 0.00 N ATOM 1045 CA SER A 68 11.646 5.398 -16.995 1.00 0.00 C ATOM 1046 C SER A 68 12.390 4.148 -17.468 1.00 0.00 C ATOM 1047 O SER A 68 13.019 4.140 -18.523 1.00 0.00 O ATOM 1048 CB SER A 68 12.180 5.884 -15.654 1.00 0.00 C ATOM 1049 OG SER A 68 11.468 7.046 -15.288 1.00 0.00 O ATOM 0 H SER A 68 9.878 5.274 -15.901 1.00 0.00 H new ATOM 0 HA SER A 68 11.822 6.140 -17.773 1.00 0.00 H new ATOM 0 HB2 SER A 68 12.061 5.111 -14.895 1.00 0.00 H new ATOM 0 HB3 SER A 68 13.246 6.099 -15.725 1.00 0.00 H new ATOM 0 HG SER A 68 11.736 7.324 -14.387 1.00 0.00 H new ATOM 1055 N PHE A 69 12.310 3.091 -16.658 1.00 0.00 N ATOM 1056 CA PHE A 69 13.040 1.837 -16.817 1.00 0.00 C ATOM 1057 C PHE A 69 12.826 1.174 -18.176 1.00 0.00 C ATOM 1058 O PHE A 69 13.779 0.643 -18.743 1.00 0.00 O ATOM 1059 CB PHE A 69 12.598 0.896 -15.697 1.00 0.00 C ATOM 1060 CG PHE A 69 13.172 -0.503 -15.708 1.00 0.00 C ATOM 1061 CD1 PHE A 69 14.491 -0.766 -16.113 1.00 0.00 C ATOM 1062 CD2 PHE A 69 12.351 -1.558 -15.291 1.00 0.00 C ATOM 1063 CE1 PHE A 69 14.992 -2.075 -16.032 1.00 0.00 C ATOM 1064 CE2 PHE A 69 12.840 -2.871 -15.263 1.00 0.00 C ATOM 1065 CZ PHE A 69 14.164 -3.134 -15.636 1.00 0.00 C ATOM 0 H PHE A 69 11.706 3.088 -15.836 1.00 0.00 H new ATOM 0 HA PHE A 69 14.106 2.056 -16.762 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.854 1.360 -14.744 1.00 0.00 H new ATOM 0 HB3 PHE A 69 11.511 0.816 -15.731 1.00 0.00 H new ATOM 0 HD1 PHE A 69 15.115 0.033 -16.484 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.334 -1.358 -14.989 1.00 0.00 H new ATOM 0 HE1 PHE A 69 16.026 -2.268 -16.277 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.195 -3.680 -14.954 1.00 0.00 H new ATOM 0 HZ PHE A 69 14.544 -4.145 -15.619 1.00 0.00 H new ATOM 1075 N VAL A 70 11.604 1.200 -18.717 1.00 0.00 N ATOM 1076 CA VAL A 70 11.359 0.636 -20.041 1.00 0.00 C ATOM 1077 C VAL A 70 12.270 1.253 -21.112 1.00 0.00 C ATOM 1078 O VAL A 70 12.404 0.699 -22.202 1.00 0.00 O ATOM 1079 CB VAL A 70 9.867 0.721 -20.396 1.00 0.00 C ATOM 1080 CG1 VAL A 70 9.464 2.139 -20.768 1.00 0.00 C ATOM 1081 CG2 VAL A 70 9.534 -0.214 -21.560 1.00 0.00 C ATOM 0 H VAL A 70 10.782 1.600 -18.264 1.00 0.00 H new ATOM 0 HA VAL A 70 11.622 -0.421 -20.014 1.00 0.00 H new ATOM 0 HB VAL A 70 9.309 0.417 -19.511 1.00 0.00 H new ATOM 0 HG11 VAL A 70 8.402 2.163 -21.013 1.00 0.00 H new ATOM 0 HG12 VAL A 70 9.657 2.805 -19.927 1.00 0.00 H new ATOM 0 HG13 VAL A 70 10.043 2.467 -21.631 1.00 0.00 H new ATOM 0 HG21 VAL A 70 8.472 -0.138 -21.795 1.00 0.00 H new ATOM 0 HG22 VAL A 70 10.120 0.070 -22.434 1.00 0.00 H new ATOM 0 HG23 VAL A 70 9.772 -1.241 -21.281 1.00 0.00 H new ATOM 1091 N GLN A 71 12.890 2.401 -20.812 1.00 0.00 N ATOM 1092 CA GLN A 71 13.794 3.085 -21.730 1.00 0.00 C ATOM 1093 C GLN A 71 15.256 2.804 -21.374 1.00 0.00 C ATOM 1094 O GLN A 71 16.151 3.156 -22.138 1.00 0.00 O ATOM 1095 CB GLN A 71 13.523 4.591 -21.694 1.00 0.00 C ATOM 1096 CG GLN A 71 12.052 4.893 -21.982 1.00 0.00 C ATOM 1097 CD GLN A 71 11.767 6.386 -21.902 1.00 0.00 C ATOM 1098 OE1 GLN A 71 12.387 7.183 -22.602 1.00 0.00 O ATOM 1099 NE2 GLN A 71 10.830 6.780 -21.048 1.00 0.00 N ATOM 0 H GLN A 71 12.774 2.880 -19.919 1.00 0.00 H new ATOM 0 HA GLN A 71 13.614 2.708 -22.737 1.00 0.00 H new ATOM 0 HB2 GLN A 71 13.794 4.989 -20.716 1.00 0.00 H new ATOM 0 HB3 GLN A 71 14.151 5.094 -22.429 1.00 0.00 H new ATOM 0 HG2 GLN A 71 11.790 4.523 -22.973 1.00 0.00 H new ATOM 0 HG3 GLN A 71 11.423 4.362 -21.268 1.00 0.00 H new ATOM 0 HE21 GLN A 71 10.334 6.092 -20.482 1.00 0.00 H new ATOM 0 HE22 GLN A 71 10.606 7.771 -20.958 1.00 0.00 H new ATOM 1108 N PHE A 72 15.504 2.167 -20.225 1.00 0.00 N ATOM 1109 CA PHE A 72 16.839 1.763 -19.806 1.00 0.00 C ATOM 1110 C PHE A 72 16.777 0.446 -19.026 1.00 0.00 C ATOM 1111 O PHE A 72 17.106 0.405 -17.840 1.00 0.00 O ATOM 1112 CB PHE A 72 17.484 2.837 -18.932 1.00 0.00 C ATOM 1113 CG PHE A 72 17.407 4.244 -19.482 1.00 0.00 C ATOM 1114 CD1 PHE A 72 18.392 4.707 -20.368 1.00 0.00 C ATOM 1115 CD2 PHE A 72 16.352 5.090 -19.103 1.00 0.00 C ATOM 1116 CE1 PHE A 72 18.323 6.011 -20.876 1.00 0.00 C ATOM 1117 CE2 PHE A 72 16.286 6.396 -19.611 1.00 0.00 C ATOM 1118 CZ PHE A 72 17.269 6.855 -20.499 1.00 0.00 C ATOM 0 H PHE A 72 14.774 1.918 -19.558 1.00 0.00 H new ATOM 0 HA PHE A 72 17.443 1.627 -20.703 1.00 0.00 H new ATOM 0 HB2 PHE A 72 17.007 2.820 -17.952 1.00 0.00 H new ATOM 0 HB3 PHE A 72 18.532 2.579 -18.781 1.00 0.00 H new ATOM 0 HD1 PHE A 72 19.204 4.057 -20.659 1.00 0.00 H new ATOM 0 HD2 PHE A 72 15.593 4.736 -18.422 1.00 0.00 H new ATOM 0 HE1 PHE A 72 19.082 6.366 -21.558 1.00 0.00 H new ATOM 0 HE2 PHE A 72 15.477 7.049 -19.318 1.00 0.00 H new ATOM 0 HZ PHE A 72 17.214 7.859 -20.893 1.00 0.00 H new ATOM 1128 N PRO A 73 16.363 -0.642 -19.685 1.00 0.00 N ATOM 1129 CA PRO A 73 16.314 -1.969 -19.115 1.00 0.00 C ATOM 1130 C PRO A 73 17.722 -2.543 -18.968 1.00 0.00 C ATOM 1131 O PRO A 73 18.703 -1.930 -19.384 1.00 0.00 O ATOM 1132 CB PRO A 73 15.468 -2.794 -20.076 1.00 0.00 C ATOM 1133 CG PRO A 73 15.751 -2.134 -21.426 1.00 0.00 C ATOM 1134 CD PRO A 73 15.903 -0.659 -21.052 1.00 0.00 C ATOM 0 HA PRO A 73 15.883 -1.970 -18.114 1.00 0.00 H new ATOM 0 HB2 PRO A 73 15.758 -3.845 -20.071 1.00 0.00 H new ATOM 0 HB3 PRO A 73 14.409 -2.754 -19.820 1.00 0.00 H new ATOM 0 HG2 PRO A 73 16.655 -2.530 -21.889 1.00 0.00 H new ATOM 0 HG3 PRO A 73 14.936 -2.291 -22.133 1.00 0.00 H new ATOM 0 HD2 PRO A 73 16.615 -0.161 -21.710 1.00 0.00 H new ATOM 0 HD3 PRO A 73 14.954 -0.131 -21.151 1.00 0.00 H new