USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 470 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 26 THR OG1 : rot 117:sc= 0.566 USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0.525 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 9 LYS NZ :NH3+ -118:sc= -0.0892 (180deg=-1.99!) USER MOD Single : A 13 LYS NZ :NH3+ -156:sc= -0.471 (180deg=-0.554) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl -160:sc= -0.142 (180deg=-0.381) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 153:sc= -0.0383 (180deg=-0.566) USER MOD Single : A 22 ASN : amide:sc= -0.0172 X(o=-0.017,f=-0.017) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HE2:sc= -0.342 K(o=-0.34,f=-1.7!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -159:sc= -0.0235 (180deg=-0.337) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc= -0.268 X(o=-0.27,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 5 -12.329 -9.797 -11.801 1.00 0.00 N ATOM 2 CA ILE A 5 -11.569 -9.148 -12.915 1.00 0.00 C ATOM 3 C ILE A 5 -10.385 -8.311 -12.318 1.00 0.00 C ATOM 4 O ILE A 5 -9.940 -7.328 -12.912 1.00 0.00 O ATOM 5 CB ILE A 5 -12.591 -8.182 -13.737 1.00 0.00 C ATOM 6 CG1 ILE A 5 -13.851 -9.052 -14.256 1.00 0.00 C ATOM 7 CG2 ILE A 5 -11.850 -7.484 -14.990 1.00 0.00 C ATOM 8 CD1 ILE A 5 -15.028 -8.127 -14.725 1.00 0.00 C ATOM 0 HA ILE A 5 -11.157 -9.900 -13.588 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.937 -7.394 -13.069 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -13.538 -9.693 -15.081 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -14.197 -9.707 -13.457 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.556 -6.845 -15.520 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.016 -6.882 -14.630 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.477 -8.253 -15.667 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -15.860 -8.742 -15.068 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -15.356 -7.505 -13.892 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -14.687 -7.490 -15.541 1.00 0.00 H new ATOM 20 N MET A 6 -9.887 -8.732 -11.104 1.00 0.00 N ATOM 21 CA MET A 6 -8.776 -8.010 -10.405 1.00 0.00 C ATOM 22 C MET A 6 -9.081 -6.475 -10.347 1.00 0.00 C ATOM 23 O MET A 6 -8.173 -5.659 -10.197 1.00 0.00 O ATOM 24 CB MET A 6 -7.421 -8.270 -11.187 1.00 0.00 C ATOM 25 CG MET A 6 -7.049 -9.810 -11.186 1.00 0.00 C ATOM 26 SD MET A 6 -6.643 -10.346 -9.482 1.00 0.00 S ATOM 27 CE MET A 6 -6.282 -12.085 -9.826 1.00 0.00 C ATOM 0 H MET A 6 -10.233 -9.551 -10.604 1.00 0.00 H new ATOM 0 HA MET A 6 -8.685 -8.380 -9.384 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.516 -7.916 -12.214 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.616 -7.698 -10.726 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.883 -10.396 -11.573 1.00 0.00 H new ATOM 0 HG3 MET A 6 -6.200 -9.989 -11.846 1.00 0.00 H new ATOM 0 HE1 MET A 6 -6.010 -12.590 -8.899 1.00 0.00 H new ATOM 0 HE2 MET A 6 -7.164 -12.562 -10.254 1.00 0.00 H new ATOM 0 HE3 MET A 6 -5.454 -12.152 -10.532 1.00 0.00 H new ATOM 37 N GLN A 7 -10.392 -6.106 -10.495 1.00 0.00 N ATOM 38 CA GLN A 7 -10.825 -4.678 -10.506 1.00 0.00 C ATOM 39 C GLN A 7 -10.442 -3.982 -9.180 1.00 0.00 C ATOM 40 O GLN A 7 -9.889 -2.869 -9.186 1.00 0.00 O ATOM 41 CB GLN A 7 -12.398 -4.593 -10.729 1.00 0.00 C ATOM 42 CG GLN A 7 -12.864 -3.086 -10.922 1.00 0.00 C ATOM 43 CD GLN A 7 -14.391 -2.989 -11.135 1.00 0.00 C ATOM 44 OE1 GLN A 7 -15.159 -3.627 -10.414 1.00 0.00 O ATOM 45 NE2 GLN A 7 -14.867 -2.232 -12.093 1.00 0.00 N ATOM 0 H GLN A 7 -11.156 -6.773 -10.607 1.00 0.00 H new ATOM 0 HA GLN A 7 -10.317 -4.167 -11.324 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -12.677 -5.179 -11.605 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -12.914 -5.031 -9.875 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -12.580 -2.501 -10.047 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -12.348 -2.651 -11.778 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -14.230 -1.704 -12.690 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -15.874 -2.171 -12.242 1.00 0.00 H new ATOM 54 N ALA A 8 -10.726 -4.658 -8.053 1.00 0.00 N ATOM 55 CA ALA A 8 -10.404 -4.129 -6.708 1.00 0.00 C ATOM 56 C ALA A 8 -8.875 -3.964 -6.571 1.00 0.00 C ATOM 57 O ALA A 8 -8.389 -2.972 -6.007 1.00 0.00 O ATOM 58 CB ALA A 8 -10.932 -5.128 -5.622 1.00 0.00 C ATOM 0 H ALA A 8 -11.178 -5.572 -8.043 1.00 0.00 H new ATOM 0 HA ALA A 8 -10.881 -3.159 -6.570 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -10.698 -4.744 -4.629 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -12.012 -5.238 -5.723 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.454 -6.098 -5.757 1.00 0.00 H new ATOM 64 N LYS A 9 -8.119 -4.975 -7.080 1.00 0.00 N ATOM 65 CA LYS A 9 -6.627 -4.969 -7.008 1.00 0.00 C ATOM 66 C LYS A 9 -6.029 -3.821 -7.864 1.00 0.00 C ATOM 67 O LYS A 9 -5.104 -3.117 -7.436 1.00 0.00 O ATOM 68 CB LYS A 9 -6.047 -6.359 -7.500 1.00 0.00 C ATOM 69 CG LYS A 9 -4.550 -6.579 -6.994 1.00 0.00 C ATOM 70 CD LYS A 9 -4.547 -7.163 -5.520 1.00 0.00 C ATOM 71 CE LYS A 9 -3.103 -7.289 -4.952 1.00 0.00 C ATOM 72 NZ LYS A 9 -3.195 -7.865 -3.567 1.00 0.00 N ATOM 0 H LYS A 9 -8.511 -5.797 -7.540 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.344 -4.807 -5.968 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.679 -7.168 -7.134 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.074 -6.401 -8.589 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.029 -7.263 -7.664 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.008 -5.634 -7.019 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.138 -6.516 -4.871 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.026 -8.142 -5.516 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.497 -7.931 -5.592 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.617 -6.314 -4.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.817 -7.181 -2.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.189 -8.069 -3.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.642 -8.744 -3.519 1.00 0.00 H new ATOM 86 N GLU A 10 -6.583 -3.645 -9.082 1.00 0.00 N ATOM 87 CA GLU A 10 -6.141 -2.579 -10.024 1.00 0.00 C ATOM 88 C GLU A 10 -6.487 -1.184 -9.444 1.00 0.00 C ATOM 89 O GLU A 10 -5.686 -0.259 -9.524 1.00 0.00 O ATOM 90 CB GLU A 10 -6.852 -2.804 -11.421 1.00 0.00 C ATOM 91 CG GLU A 10 -6.245 -4.050 -12.205 1.00 0.00 C ATOM 92 CD GLU A 10 -4.801 -3.761 -12.666 1.00 0.00 C ATOM 93 OE1 GLU A 10 -4.610 -2.761 -13.336 1.00 0.00 O ATOM 94 OE2 GLU A 10 -3.920 -4.544 -12.344 1.00 0.00 O ATOM 0 H GLU A 10 -7.340 -4.226 -9.443 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.061 -2.626 -10.163 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.919 -2.960 -11.264 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.747 -1.906 -12.030 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.256 -4.930 -11.562 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.868 -4.279 -13.070 1.00 0.00 H new ATOM 101 N ASP A 11 -7.681 -1.070 -8.830 1.00 0.00 N ATOM 102 CA ASP A 11 -8.143 0.202 -8.206 1.00 0.00 C ATOM 103 C ASP A 11 -7.177 0.579 -7.049 1.00 0.00 C ATOM 104 O ASP A 11 -6.849 1.761 -6.862 1.00 0.00 O ATOM 105 CB ASP A 11 -9.608 0.027 -7.663 1.00 0.00 C ATOM 106 CG ASP A 11 -10.637 -0.097 -8.815 1.00 0.00 C ATOM 107 OD1 ASP A 11 -10.266 0.087 -9.970 1.00 0.00 O ATOM 108 OD2 ASP A 11 -11.782 -0.373 -8.515 1.00 0.00 O ATOM 0 H ASP A 11 -8.348 -1.838 -8.749 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.143 1.000 -8.948 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.659 -0.861 -7.033 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.867 0.879 -7.034 1.00 0.00 H new ATOM 113 N PHE A 12 -6.718 -0.449 -6.292 1.00 0.00 N ATOM 114 CA PHE A 12 -5.763 -0.236 -5.167 1.00 0.00 C ATOM 115 C PHE A 12 -4.409 0.354 -5.709 1.00 0.00 C ATOM 116 O PHE A 12 -3.886 1.320 -5.161 1.00 0.00 O ATOM 117 CB PHE A 12 -5.515 -1.600 -4.413 1.00 0.00 C ATOM 118 CG PHE A 12 -4.662 -1.330 -3.125 1.00 0.00 C ATOM 119 CD1 PHE A 12 -5.282 -0.743 -1.997 1.00 0.00 C ATOM 120 CD2 PHE A 12 -3.265 -1.618 -3.079 1.00 0.00 C ATOM 121 CE1 PHE A 12 -4.536 -0.452 -0.848 1.00 0.00 C ATOM 122 CE2 PHE A 12 -2.524 -1.315 -1.916 1.00 0.00 C ATOM 123 CZ PHE A 12 -3.159 -0.733 -0.805 1.00 0.00 C ATOM 0 H PHE A 12 -6.987 -1.422 -6.434 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.190 0.479 -4.464 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.466 -2.059 -4.144 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.996 -2.301 -5.067 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.338 -0.518 -2.022 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.776 -2.066 -3.931 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.021 -0.009 0.010 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.466 -1.531 -1.880 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.589 -0.502 0.082 1.00 0.00 H new ATOM 133 N LYS A 13 -3.871 -0.251 -6.802 1.00 0.00 N ATOM 134 CA LYS A 13 -2.584 0.197 -7.442 1.00 0.00 C ATOM 135 C LYS A 13 -2.701 1.634 -7.982 1.00 0.00 C ATOM 136 O LYS A 13 -1.788 2.464 -7.813 1.00 0.00 O ATOM 137 CB LYS A 13 -2.260 -0.801 -8.625 1.00 0.00 C ATOM 138 CG LYS A 13 -1.845 -2.230 -8.091 1.00 0.00 C ATOM 139 CD LYS A 13 -0.354 -2.203 -7.545 1.00 0.00 C ATOM 140 CE LYS A 13 0.055 -3.586 -6.969 1.00 0.00 C ATOM 141 NZ LYS A 13 1.492 -3.517 -6.513 1.00 0.00 N ATOM 0 H LYS A 13 -4.302 -1.051 -7.265 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.785 0.192 -6.700 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.133 -0.894 -9.271 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.454 -0.393 -9.235 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.525 -2.541 -7.297 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.933 -2.965 -8.892 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.326 -1.925 -8.350 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.260 -1.441 -6.771 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.593 -3.854 -6.135 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.064 -4.361 -7.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.902 -4.473 -6.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.033 -2.909 -7.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.533 -3.122 -5.552 1.00 0.00 H new ATOM 155 N LYS A 14 -3.838 1.910 -8.624 1.00 0.00 N ATOM 156 CA LYS A 14 -4.124 3.237 -9.197 1.00 0.00 C ATOM 157 C LYS A 14 -4.132 4.287 -8.084 1.00 0.00 C ATOM 158 O LYS A 14 -3.644 5.396 -8.260 1.00 0.00 O ATOM 159 CB LYS A 14 -5.504 3.208 -9.944 1.00 0.00 C ATOM 160 CG LYS A 14 -5.393 2.363 -11.289 1.00 0.00 C ATOM 161 CD LYS A 14 -6.799 2.295 -12.014 1.00 0.00 C ATOM 162 CE LYS A 14 -6.699 1.491 -13.349 1.00 0.00 C ATOM 163 NZ LYS A 14 -8.042 1.467 -13.991 1.00 0.00 N ATOM 0 H LYS A 14 -4.585 1.229 -8.763 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.348 3.499 -9.917 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.266 2.773 -9.296 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.822 4.225 -10.172 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.656 2.817 -11.952 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.043 1.355 -11.065 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.530 1.825 -11.356 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.156 3.304 -12.218 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.970 1.952 -14.015 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.355 0.475 -13.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.991 0.934 -14.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.724 1.009 -13.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.351 2.441 -14.187 1.00 0.00 H new ATOM 177 N MET A 15 -4.702 3.924 -6.929 1.00 0.00 N ATOM 178 CA MET A 15 -4.758 4.850 -5.793 1.00 0.00 C ATOM 179 C MET A 15 -3.324 5.101 -5.205 1.00 0.00 C ATOM 180 O MET A 15 -2.967 6.225 -4.917 1.00 0.00 O ATOM 181 CB MET A 15 -5.712 4.257 -4.679 1.00 0.00 C ATOM 182 CG MET A 15 -5.972 5.313 -3.523 1.00 0.00 C ATOM 183 SD MET A 15 -6.971 6.702 -4.183 1.00 0.00 S ATOM 184 CE MET A 15 -6.879 7.827 -2.769 1.00 0.00 C ATOM 0 H MET A 15 -5.124 3.011 -6.758 1.00 0.00 H new ATOM 0 HA MET A 15 -5.152 5.806 -6.137 1.00 0.00 H new ATOM 0 HB2 MET A 15 -6.661 3.964 -5.128 1.00 0.00 H new ATOM 0 HB3 MET A 15 -5.267 3.355 -4.258 1.00 0.00 H new ATOM 0 HG2 MET A 15 -6.493 4.838 -2.692 1.00 0.00 H new ATOM 0 HG3 MET A 15 -5.024 5.685 -3.134 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.692 8.551 -2.826 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.965 7.257 -1.844 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.924 8.352 -2.784 1.00 0.00 H new ATOM 194 N MET A 16 -2.549 4.003 -5.015 1.00 0.00 N ATOM 195 CA MET A 16 -1.168 4.054 -4.401 1.00 0.00 C ATOM 196 C MET A 16 -0.165 4.881 -5.254 1.00 0.00 C ATOM 197 O MET A 16 0.623 5.665 -4.692 1.00 0.00 O ATOM 198 CB MET A 16 -0.630 2.568 -4.268 1.00 0.00 C ATOM 199 CG MET A 16 -1.342 1.776 -3.105 1.00 0.00 C ATOM 200 SD MET A 16 -0.898 2.468 -1.469 1.00 0.00 S ATOM 201 CE MET A 16 0.556 1.442 -1.078 1.00 0.00 C ATOM 0 H MET A 16 -2.845 3.062 -5.274 1.00 0.00 H new ATOM 0 HA MET A 16 -1.247 4.543 -3.430 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.784 2.042 -5.210 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.445 2.588 -4.086 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.423 1.819 -3.240 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.056 0.725 -3.149 1.00 0.00 H new ATOM 0 HE1 MET A 16 0.956 1.733 -0.106 1.00 0.00 H new ATOM 0 HE2 MET A 16 0.264 0.392 -1.051 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.319 1.587 -1.842 1.00 0.00 H new ATOM 211 N GLU A 17 -0.186 4.690 -6.590 1.00 0.00 N ATOM 212 CA GLU A 17 0.740 5.415 -7.503 1.00 0.00 C ATOM 213 C GLU A 17 0.339 6.928 -7.566 1.00 0.00 C ATOM 214 O GLU A 17 1.196 7.814 -7.616 1.00 0.00 O ATOM 215 CB GLU A 17 0.721 4.712 -8.935 1.00 0.00 C ATOM 216 CG GLU A 17 -0.622 4.992 -9.696 1.00 0.00 C ATOM 217 CD GLU A 17 -0.760 4.104 -10.969 1.00 0.00 C ATOM 218 OE1 GLU A 17 -0.841 2.895 -10.818 1.00 0.00 O ATOM 219 OE2 GLU A 17 -0.809 4.658 -12.064 1.00 0.00 O ATOM 0 H GLU A 17 -0.824 4.049 -7.062 1.00 0.00 H new ATOM 0 HA GLU A 17 1.763 5.371 -7.130 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.560 5.074 -9.530 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.855 3.637 -8.815 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.464 4.805 -9.029 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.667 6.044 -9.979 1.00 0.00 H new ATOM 226 N GLU A 18 -1.015 7.180 -7.547 1.00 0.00 N ATOM 227 CA GLU A 18 -1.595 8.570 -7.582 1.00 0.00 C ATOM 228 C GLU A 18 -1.566 9.239 -6.182 1.00 0.00 C ATOM 229 O GLU A 18 -1.628 10.474 -6.083 1.00 0.00 O ATOM 230 CB GLU A 18 -3.114 8.509 -8.075 1.00 0.00 C ATOM 231 CG GLU A 18 -3.232 8.071 -9.592 1.00 0.00 C ATOM 232 CD GLU A 18 -4.723 7.933 -10.046 1.00 0.00 C ATOM 233 OE1 GLU A 18 -5.621 8.195 -9.246 1.00 0.00 O ATOM 234 OE2 GLU A 18 -4.924 7.572 -11.189 1.00 0.00 O ATOM 0 H GLU A 18 -1.719 6.443 -7.508 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.987 9.159 -8.268 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -3.669 7.808 -7.452 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.577 9.487 -7.944 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.727 8.804 -10.222 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.719 7.120 -9.736 1.00 0.00 H new ATOM 241 N ALA A 19 -1.490 8.419 -5.105 1.00 0.00 N ATOM 242 CA ALA A 19 -1.470 8.935 -3.705 1.00 0.00 C ATOM 243 C ALA A 19 -0.031 9.202 -3.286 1.00 0.00 C ATOM 244 O ALA A 19 0.222 9.437 -2.098 1.00 0.00 O ATOM 245 CB ALA A 19 -2.114 7.868 -2.731 1.00 0.00 C ATOM 0 H ALA A 19 -1.442 7.402 -5.173 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.044 9.860 -3.653 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.097 8.250 -1.710 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.145 7.678 -3.030 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.545 6.940 -2.781 1.00 0.00 H new ATOM 251 N LYS A 20 0.931 9.092 -4.274 1.00 0.00 N ATOM 252 CA LYS A 20 2.401 9.215 -3.996 1.00 0.00 C ATOM 253 C LYS A 20 2.613 10.017 -2.718 1.00 0.00 C ATOM 254 O LYS A 20 2.181 11.170 -2.628 1.00 0.00 O ATOM 255 CB LYS A 20 3.156 9.911 -5.204 1.00 0.00 C ATOM 256 CG LYS A 20 4.748 9.657 -5.128 1.00 0.00 C ATOM 257 CD LYS A 20 5.186 8.332 -5.925 1.00 0.00 C ATOM 258 CE LYS A 20 5.491 8.657 -7.428 1.00 0.00 C ATOM 259 NZ LYS A 20 6.696 9.525 -7.482 1.00 0.00 N ATOM 0 H LYS A 20 0.710 8.921 -5.255 1.00 0.00 H new ATOM 0 HA LYS A 20 2.814 8.214 -3.873 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.769 9.526 -6.147 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.956 10.982 -5.191 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.273 10.518 -5.541 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.052 9.569 -4.085 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.069 7.897 -5.457 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.393 7.587 -5.864 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.660 7.738 -7.989 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.640 9.159 -7.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.181 9.389 -8.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.411 10.521 -7.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.340 9.274 -6.705 1.00 0.00 H new ATOM 273 N PHE A 21 3.220 9.360 -1.719 1.00 0.00 N ATOM 274 CA PHE A 21 3.439 9.944 -0.392 1.00 0.00 C ATOM 275 C PHE A 21 4.854 9.645 0.064 1.00 0.00 C ATOM 276 O PHE A 21 5.577 8.903 -0.609 1.00 0.00 O ATOM 277 CB PHE A 21 2.365 9.344 0.593 1.00 0.00 C ATOM 278 CG PHE A 21 2.498 7.770 0.662 1.00 0.00 C ATOM 279 CD1 PHE A 21 1.899 6.948 -0.335 1.00 0.00 C ATOM 280 CD2 PHE A 21 3.236 7.153 1.701 1.00 0.00 C ATOM 281 CE1 PHE A 21 2.034 5.545 -0.283 1.00 0.00 C ATOM 282 CE2 PHE A 21 3.373 5.748 1.744 1.00 0.00 C ATOM 283 CZ PHE A 21 2.770 4.944 0.753 1.00 0.00 C ATOM 0 H PHE A 21 3.573 8.407 -1.811 1.00 0.00 H new ATOM 0 HA PHE A 21 3.325 11.028 -0.415 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.496 9.770 1.588 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.364 9.616 0.259 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.337 7.403 -1.137 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.697 7.761 2.466 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.571 4.931 -1.041 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.941 5.287 2.538 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.874 3.870 0.791 1.00 0.00 H new ATOM 293 N ASN A 22 5.248 10.239 1.205 1.00 0.00 N ATOM 294 CA ASN A 22 6.603 10.050 1.771 1.00 0.00 C ATOM 295 C ASN A 22 6.997 8.502 1.751 1.00 0.00 C ATOM 296 O ASN A 22 6.274 7.684 2.336 1.00 0.00 O ATOM 297 CB ASN A 22 6.606 10.618 3.221 1.00 0.00 C ATOM 298 CG ASN A 22 6.417 12.149 3.185 1.00 0.00 C ATOM 299 OD1 ASN A 22 5.392 12.678 3.629 1.00 0.00 O ATOM 300 ND2 ASN A 22 7.352 12.877 2.653 1.00 0.00 N ATOM 0 H ASN A 22 4.650 10.855 1.756 1.00 0.00 H new ATOM 0 HA ASN A 22 7.345 10.580 1.174 1.00 0.00 H new ATOM 0 HB2 ASN A 22 5.807 10.158 3.803 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.545 10.370 3.716 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.242 13.890 2.600 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.196 12.436 2.288 1.00 0.00 H new ATOM 307 N PRO A 23 8.111 8.086 1.052 1.00 0.00 N ATOM 308 CA PRO A 23 8.512 6.624 0.947 1.00 0.00 C ATOM 309 C PRO A 23 9.007 6.059 2.300 1.00 0.00 C ATOM 310 O PRO A 23 9.084 4.830 2.469 1.00 0.00 O ATOM 311 CB PRO A 23 9.642 6.625 -0.154 1.00 0.00 C ATOM 312 CG PRO A 23 10.263 7.998 -0.066 1.00 0.00 C ATOM 313 CD PRO A 23 9.090 8.957 0.308 1.00 0.00 C ATOM 0 HA PRO A 23 7.676 5.977 0.681 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.379 5.844 0.035 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.229 6.440 -1.146 1.00 0.00 H new ATOM 0 HG2 PRO A 23 11.050 8.026 0.688 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.719 8.285 -1.014 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.436 9.784 0.928 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.636 9.394 -0.581 1.00 0.00 H new ATOM 321 N ARG A 24 9.356 6.976 3.254 1.00 0.00 N ATOM 322 CA ARG A 24 9.873 6.586 4.611 1.00 0.00 C ATOM 323 C ARG A 24 8.725 6.394 5.604 1.00 0.00 C ATOM 324 O ARG A 24 8.951 5.927 6.730 1.00 0.00 O ATOM 325 CB ARG A 24 10.863 7.691 5.129 1.00 0.00 C ATOM 326 CG ARG A 24 12.141 7.773 4.199 1.00 0.00 C ATOM 327 CD ARG A 24 13.114 8.907 4.670 1.00 0.00 C ATOM 328 NE ARG A 24 14.281 8.951 3.758 1.00 0.00 N ATOM 329 CZ ARG A 24 14.238 9.530 2.523 1.00 0.00 C ATOM 330 NH1 ARG A 24 13.131 10.071 2.058 1.00 0.00 N ATOM 331 NH2 ARG A 24 15.313 9.536 1.786 1.00 0.00 N ATOM 0 H ARG A 24 9.290 7.984 3.112 1.00 0.00 H new ATOM 0 HA ARG A 24 10.400 5.636 4.525 1.00 0.00 H new ATOM 0 HB2 ARG A 24 10.359 8.657 5.150 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.165 7.466 6.152 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.663 6.816 4.208 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.834 7.958 3.170 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.600 9.868 4.670 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.442 8.721 5.693 1.00 0.00 H new ATOM 0 HE ARG A 24 15.157 8.529 4.067 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.282 10.063 2.624 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.122 10.498 1.132 1.00 0.00 H new ATOM 0 HH21 ARG A 24 16.172 9.111 2.134 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.295 9.965 0.861 1.00 0.00 H new ATOM 345 N ALA A 25 7.483 6.720 5.177 1.00 0.00 N ATOM 346 CA ALA A 25 6.303 6.527 6.037 1.00 0.00 C ATOM 347 C ALA A 25 6.053 5.021 6.156 1.00 0.00 C ATOM 348 O ALA A 25 6.398 4.267 5.244 1.00 0.00 O ATOM 349 CB ALA A 25 5.063 7.250 5.434 1.00 0.00 C ATOM 0 H ALA A 25 7.278 7.111 4.257 1.00 0.00 H new ATOM 0 HA ALA A 25 6.478 6.956 7.024 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.201 7.096 6.083 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.269 8.317 5.351 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.850 6.843 4.445 1.00 0.00 H new ATOM 355 N THR A 26 5.470 4.609 7.279 1.00 0.00 N ATOM 356 CA THR A 26 5.160 3.201 7.553 1.00 0.00 C ATOM 357 C THR A 26 3.721 2.921 7.133 1.00 0.00 C ATOM 358 O THR A 26 2.954 3.849 6.844 1.00 0.00 O ATOM 359 CB THR A 26 5.347 2.914 9.086 1.00 0.00 C ATOM 360 OG1 THR A 26 4.413 3.686 9.821 1.00 0.00 O ATOM 361 CG2 THR A 26 6.794 3.290 9.560 1.00 0.00 C ATOM 0 H THR A 26 5.197 5.242 8.030 1.00 0.00 H new ATOM 0 HA THR A 26 5.831 2.552 6.991 1.00 0.00 H new ATOM 0 HB THR A 26 5.188 1.849 9.257 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.803 3.089 10.303 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.894 3.081 10.625 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.523 2.701 9.004 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.972 4.350 9.381 1.00 0.00 H new ATOM 369 N PHE A 27 3.355 1.629 7.121 1.00 0.00 N ATOM 370 CA PHE A 27 1.988 1.198 6.759 1.00 0.00 C ATOM 371 C PHE A 27 0.938 1.796 7.743 1.00 0.00 C ATOM 372 O PHE A 27 -0.128 2.247 7.322 1.00 0.00 O ATOM 373 CB PHE A 27 1.916 -0.365 6.793 1.00 0.00 C ATOM 374 CG PHE A 27 0.455 -0.824 6.467 1.00 0.00 C ATOM 375 CD1 PHE A 27 -0.035 -0.697 5.150 1.00 0.00 C ATOM 376 CD2 PHE A 27 -0.407 -1.319 7.488 1.00 0.00 C ATOM 377 CE1 PHE A 27 -1.352 -1.056 4.847 1.00 0.00 C ATOM 378 CE2 PHE A 27 -1.727 -1.682 7.174 1.00 0.00 C ATOM 379 CZ PHE A 27 -2.201 -1.550 5.856 1.00 0.00 C ATOM 0 H PHE A 27 3.984 0.862 7.357 1.00 0.00 H new ATOM 0 HA PHE A 27 1.759 1.559 5.756 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.612 -0.788 6.069 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.214 -0.733 7.775 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.611 -0.320 4.371 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.046 -1.415 8.501 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.719 -0.954 3.836 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.379 -2.063 7.946 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.217 -1.828 5.618 1.00 0.00 H new ATOM 389 N SER A 28 1.253 1.765 9.048 1.00 0.00 N ATOM 390 CA SER A 28 0.335 2.284 10.102 1.00 0.00 C ATOM 391 C SER A 28 0.006 3.777 9.848 1.00 0.00 C ATOM 392 O SER A 28 -1.138 4.197 10.030 1.00 0.00 O ATOM 393 CB SER A 28 1.028 2.116 11.488 1.00 0.00 C ATOM 394 OG SER A 28 2.233 2.882 11.497 1.00 0.00 O ATOM 0 H SER A 28 2.130 1.390 9.408 1.00 0.00 H new ATOM 0 HA SER A 28 -0.600 1.724 10.082 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.363 2.449 12.285 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.248 1.065 11.675 1.00 0.00 H new ATOM 0 HG SER A 28 2.676 2.784 12.366 1.00 0.00 H new ATOM 400 N GLU A 29 1.015 4.559 9.403 1.00 0.00 N ATOM 401 CA GLU A 29 0.826 6.012 9.091 1.00 0.00 C ATOM 402 C GLU A 29 -0.007 6.184 7.798 1.00 0.00 C ATOM 403 O GLU A 29 -0.937 7.011 7.746 1.00 0.00 O ATOM 404 CB GLU A 29 2.244 6.699 8.931 1.00 0.00 C ATOM 405 CG GLU A 29 3.025 6.749 10.307 1.00 0.00 C ATOM 406 CD GLU A 29 2.305 7.662 11.324 1.00 0.00 C ATOM 407 OE1 GLU A 29 2.058 8.808 10.980 1.00 0.00 O ATOM 408 OE2 GLU A 29 1.997 7.195 12.406 1.00 0.00 O ATOM 0 H GLU A 29 1.965 4.221 9.250 1.00 0.00 H new ATOM 0 HA GLU A 29 0.284 6.489 9.908 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.834 6.151 8.197 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.117 7.711 8.547 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.112 5.742 10.716 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.038 7.114 10.140 1.00 0.00 H new ATOM 415 N PHE A 30 0.325 5.382 6.756 1.00 0.00 N ATOM 416 CA PHE A 30 -0.400 5.422 5.462 1.00 0.00 C ATOM 417 C PHE A 30 -1.881 4.950 5.639 1.00 0.00 C ATOM 418 O PHE A 30 -2.816 5.573 5.120 1.00 0.00 O ATOM 419 CB PHE A 30 0.343 4.496 4.437 1.00 0.00 C ATOM 420 CG PHE A 30 -0.415 4.551 3.070 1.00 0.00 C ATOM 421 CD1 PHE A 30 -0.254 5.675 2.224 1.00 0.00 C ATOM 422 CD2 PHE A 30 -1.331 3.525 2.696 1.00 0.00 C ATOM 423 CE1 PHE A 30 -0.988 5.774 1.035 1.00 0.00 C ATOM 424 CE2 PHE A 30 -2.051 3.630 1.496 1.00 0.00 C ATOM 425 CZ PHE A 30 -1.884 4.757 0.667 1.00 0.00 C ATOM 0 H PHE A 30 1.086 4.703 6.786 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.417 6.447 5.092 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.375 4.824 4.310 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.378 3.472 4.809 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.437 6.459 2.496 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.471 2.667 3.336 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.864 6.637 0.398 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.735 2.845 1.207 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.445 4.839 -0.252 1.00 0.00 H new ATOM 435 N ALA A 31 -2.049 3.828 6.380 1.00 0.00 N ATOM 436 CA ALA A 31 -3.382 3.219 6.646 1.00 0.00 C ATOM 437 C ALA A 31 -4.233 4.161 7.512 1.00 0.00 C ATOM 438 O ALA A 31 -5.416 4.300 7.279 1.00 0.00 O ATOM 439 CB ALA A 31 -3.184 1.850 7.378 1.00 0.00 C ATOM 0 H ALA A 31 -1.274 3.321 6.808 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.900 3.056 5.701 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.156 1.399 7.576 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.596 1.182 6.748 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.662 2.014 8.321 1.00 0.00 H new ATOM 445 N ALA A 32 -3.600 4.812 8.505 1.00 0.00 N ATOM 446 CA ALA A 32 -4.301 5.765 9.418 1.00 0.00 C ATOM 447 C ALA A 32 -4.928 6.911 8.595 1.00 0.00 C ATOM 448 O ALA A 32 -6.047 7.359 8.889 1.00 0.00 O ATOM 449 CB ALA A 32 -3.279 6.361 10.447 1.00 0.00 C ATOM 0 H ALA A 32 -2.606 4.703 8.704 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.087 5.232 9.954 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -3.794 7.055 11.111 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -2.842 5.554 11.035 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -2.490 6.889 9.912 1.00 0.00 H new ATOM 455 N LYS A 33 -4.195 7.363 7.553 1.00 0.00 N ATOM 456 CA LYS A 33 -4.682 8.448 6.665 1.00 0.00 C ATOM 457 C LYS A 33 -5.837 7.946 5.738 1.00 0.00 C ATOM 458 O LYS A 33 -6.834 8.663 5.538 1.00 0.00 O ATOM 459 CB LYS A 33 -3.488 9.018 5.801 1.00 0.00 C ATOM 460 CG LYS A 33 -3.960 10.286 4.958 1.00 0.00 C ATOM 461 CD LYS A 33 -2.760 10.899 4.130 1.00 0.00 C ATOM 462 CE LYS A 33 -3.228 12.162 3.327 1.00 0.00 C ATOM 463 NZ LYS A 33 -2.066 12.718 2.586 1.00 0.00 N ATOM 0 H LYS A 33 -3.274 7.000 7.306 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.081 9.247 7.290 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.660 9.296 6.453 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.117 8.245 5.128 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.763 9.997 4.280 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.366 11.042 5.630 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.948 11.171 4.804 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.366 10.150 3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.025 11.894 2.633 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.636 12.911 4.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.366 13.557 2.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.321 12.986 3.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.697 12.001 1.929 1.00 0.00 H new ATOM 477 N HIS A 34 -5.671 6.726 5.160 1.00 0.00 N ATOM 478 CA HIS A 34 -6.682 6.139 4.219 1.00 0.00 C ATOM 479 C HIS A 34 -7.661 5.214 4.971 1.00 0.00 C ATOM 480 O HIS A 34 -8.486 4.566 4.356 1.00 0.00 O ATOM 481 CB HIS A 34 -5.917 5.345 3.092 1.00 0.00 C ATOM 482 CG HIS A 34 -5.131 6.324 2.219 1.00 0.00 C ATOM 483 ND1 HIS A 34 -3.885 6.802 2.584 1.00 0.00 N ATOM 484 CD2 HIS A 34 -5.438 6.952 1.032 1.00 0.00 C ATOM 485 CE1 HIS A 34 -3.489 7.674 1.635 1.00 0.00 C ATOM 486 NE2 HIS A 34 -4.397 7.799 0.666 1.00 0.00 N ATOM 0 H HIS A 34 -4.859 6.131 5.322 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.271 6.939 3.770 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -5.240 4.618 3.541 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -6.626 4.786 2.481 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -3.361 6.542 3.420 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -6.349 6.808 0.470 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -2.550 8.207 1.657 1.00 0.00 H new ATOM 494 N ALA A 35 -7.505 5.117 6.318 1.00 0.00 N ATOM 495 CA ALA A 35 -8.348 4.210 7.168 1.00 0.00 C ATOM 496 C ALA A 35 -9.846 4.452 6.899 1.00 0.00 C ATOM 497 O ALA A 35 -10.645 3.493 6.868 1.00 0.00 O ATOM 498 CB ALA A 35 -8.037 4.470 8.701 1.00 0.00 C ATOM 0 H ALA A 35 -6.810 5.649 6.843 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.108 3.177 6.915 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.651 3.810 9.314 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.983 4.272 8.897 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -8.263 5.508 8.947 1.00 0.00 H new ATOM 504 N LYS A 36 -10.215 5.735 6.708 1.00 0.00 N ATOM 505 CA LYS A 36 -11.610 6.138 6.447 1.00 0.00 C ATOM 506 C LYS A 36 -11.993 5.856 4.976 1.00 0.00 C ATOM 507 O LYS A 36 -13.177 5.894 4.629 1.00 0.00 O ATOM 508 CB LYS A 36 -11.754 7.692 6.764 1.00 0.00 C ATOM 509 CG LYS A 36 -10.843 8.551 5.753 1.00 0.00 C ATOM 510 CD LYS A 36 -10.936 10.101 6.078 1.00 0.00 C ATOM 511 CE LYS A 36 -10.044 10.945 5.084 1.00 0.00 C ATOM 512 NZ LYS A 36 -10.178 12.405 5.429 1.00 0.00 N ATOM 0 H LYS A 36 -9.559 6.515 6.730 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.282 5.562 7.084 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -12.797 7.994 6.672 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -11.454 7.890 7.793 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.806 8.223 5.825 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -11.164 8.371 4.727 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -11.973 10.429 6.008 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.613 10.281 7.103 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.002 10.635 5.156 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.358 10.770 4.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.594 12.970 4.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.173 12.693 5.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.859 12.561 6.407 1.00 0.00 H new ATOM 526 N ASP A 37 -10.969 5.572 4.112 1.00 0.00 N ATOM 527 CA ASP A 37 -11.221 5.294 2.668 1.00 0.00 C ATOM 528 C ASP A 37 -12.054 3.996 2.530 1.00 0.00 C ATOM 529 O ASP A 37 -11.857 3.051 3.289 1.00 0.00 O ATOM 530 CB ASP A 37 -9.855 5.164 1.874 1.00 0.00 C ATOM 531 CG ASP A 37 -10.082 5.284 0.352 1.00 0.00 C ATOM 532 OD1 ASP A 37 -10.801 4.453 -0.186 1.00 0.00 O ATOM 533 OD2 ASP A 37 -9.536 6.196 -0.243 1.00 0.00 O ATOM 0 H ASP A 37 -9.987 5.531 4.385 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.780 6.126 2.240 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.164 5.940 2.204 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -9.389 4.205 2.101 1.00 0.00 H new ATOM 538 N SER A 38 -13.010 3.990 1.583 1.00 0.00 N ATOM 539 CA SER A 38 -13.913 2.834 1.359 1.00 0.00 C ATOM 540 C SER A 38 -13.119 1.587 0.882 1.00 0.00 C ATOM 541 O SER A 38 -13.468 0.451 1.206 1.00 0.00 O ATOM 542 CB SER A 38 -14.999 3.230 0.323 1.00 0.00 C ATOM 543 OG SER A 38 -15.923 4.137 0.932 1.00 0.00 O ATOM 0 H SER A 38 -13.182 4.775 0.955 1.00 0.00 H new ATOM 0 HA SER A 38 -14.393 2.569 2.301 1.00 0.00 H new ATOM 0 HB2 SER A 38 -14.536 3.694 -0.548 1.00 0.00 H new ATOM 0 HB3 SER A 38 -15.523 2.342 -0.030 1.00 0.00 H new ATOM 0 HG SER A 38 -16.610 4.391 0.281 1.00 0.00 H new ATOM 549 N ARG A 39 -12.052 1.840 0.105 1.00 0.00 N ATOM 550 CA ARG A 39 -11.167 0.772 -0.443 1.00 0.00 C ATOM 551 C ARG A 39 -10.357 0.093 0.675 1.00 0.00 C ATOM 552 O ARG A 39 -9.899 -1.045 0.506 1.00 0.00 O ATOM 553 CB ARG A 39 -10.173 1.397 -1.507 1.00 0.00 C ATOM 554 CG ARG A 39 -10.949 1.861 -2.807 1.00 0.00 C ATOM 555 CD ARG A 39 -9.963 2.510 -3.848 1.00 0.00 C ATOM 556 NE ARG A 39 -9.418 3.767 -3.294 1.00 0.00 N ATOM 557 CZ ARG A 39 -10.108 4.941 -3.313 1.00 0.00 C ATOM 558 NH1 ARG A 39 -11.323 5.009 -3.803 1.00 0.00 N ATOM 559 NH2 ARG A 39 -9.563 6.012 -2.823 1.00 0.00 N ATOM 0 H ARG A 39 -11.771 2.782 -0.166 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.797 0.020 -0.918 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.652 2.248 -1.067 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.414 0.663 -1.775 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.451 1.006 -3.260 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.723 2.579 -2.536 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.152 1.819 -4.076 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -10.485 2.709 -4.784 1.00 0.00 H new ATOM 0 HE ARG A 39 -8.486 3.755 -2.880 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.769 4.172 -4.179 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -11.822 5.899 -3.807 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.624 5.971 -2.427 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.074 6.895 -2.834 1.00 0.00 H new ATOM 573 N PHE A 40 -10.164 0.804 1.807 1.00 0.00 N ATOM 574 CA PHE A 40 -9.378 0.252 2.932 1.00 0.00 C ATOM 575 C PHE A 40 -10.155 -0.902 3.645 1.00 0.00 C ATOM 576 O PHE A 40 -9.630 -2.006 3.827 1.00 0.00 O ATOM 577 CB PHE A 40 -9.052 1.399 3.946 1.00 0.00 C ATOM 578 CG PHE A 40 -8.111 0.850 5.053 1.00 0.00 C ATOM 579 CD1 PHE A 40 -6.731 0.744 4.795 1.00 0.00 C ATOM 580 CD2 PHE A 40 -8.628 0.401 6.306 1.00 0.00 C ATOM 581 CE1 PHE A 40 -5.878 0.215 5.757 1.00 0.00 C ATOM 582 CE2 PHE A 40 -7.760 -0.141 7.265 1.00 0.00 C ATOM 583 CZ PHE A 40 -6.384 -0.233 6.994 1.00 0.00 C ATOM 0 H PHE A 40 -10.533 1.742 1.965 1.00 0.00 H new ATOM 0 HA PHE A 40 -8.449 -0.165 2.543 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -8.577 2.233 3.429 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -9.972 1.780 4.390 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -6.334 1.075 3.847 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -9.685 0.479 6.515 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.819 0.147 5.555 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -8.149 -0.487 8.211 1.00 0.00 H new ATOM 0 HZ PHE A 40 -5.714 -0.647 7.733 1.00 0.00 H new ATOM 593 N LYS A 41 -11.410 -0.604 4.047 1.00 0.00 N ATOM 594 CA LYS A 41 -12.291 -1.574 4.771 1.00 0.00 C ATOM 595 C LYS A 41 -12.808 -2.672 3.808 1.00 0.00 C ATOM 596 O LYS A 41 -13.298 -3.719 4.255 1.00 0.00 O ATOM 597 CB LYS A 41 -13.522 -0.804 5.425 1.00 0.00 C ATOM 598 CG LYS A 41 -14.550 -0.310 4.307 1.00 0.00 C ATOM 599 CD LYS A 41 -15.780 0.454 4.948 1.00 0.00 C ATOM 600 CE LYS A 41 -16.824 0.865 3.836 1.00 0.00 C ATOM 601 NZ LYS A 41 -17.970 1.564 4.481 1.00 0.00 N ATOM 0 H LYS A 41 -11.846 0.304 3.886 1.00 0.00 H new ATOM 0 HA LYS A 41 -11.705 -2.052 5.556 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -14.033 -1.461 6.129 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -13.159 0.052 5.994 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -14.038 0.348 3.605 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -14.909 -1.167 3.737 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -16.263 -0.182 5.690 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -15.429 1.344 5.471 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -16.353 1.516 3.099 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -17.174 -0.019 3.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -18.662 1.838 3.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -18.422 0.928 5.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -17.627 2.415 4.971 1.00 0.00 H new ATOM 615 N ALA A 42 -12.695 -2.405 2.479 1.00 0.00 N ATOM 616 CA ALA A 42 -13.154 -3.354 1.413 1.00 0.00 C ATOM 617 C ALA A 42 -12.356 -4.657 1.494 1.00 0.00 C ATOM 618 O ALA A 42 -12.905 -5.742 1.219 1.00 0.00 O ATOM 619 CB ALA A 42 -12.991 -2.698 0.004 1.00 0.00 C ATOM 0 H ALA A 42 -12.291 -1.542 2.115 1.00 0.00 H new ATOM 0 HA ALA A 42 -14.209 -3.582 1.569 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.327 -3.396 -0.763 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -13.589 -1.788 -0.045 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -11.942 -2.452 -0.164 1.00 0.00 H new ATOM 625 N ILE A 43 -11.080 -4.552 1.885 1.00 0.00 N ATOM 626 CA ILE A 43 -10.213 -5.733 2.034 1.00 0.00 C ATOM 627 C ILE A 43 -10.332 -6.216 3.505 1.00 0.00 C ATOM 628 O ILE A 43 -10.021 -5.468 4.448 1.00 0.00 O ATOM 629 CB ILE A 43 -8.707 -5.365 1.710 1.00 0.00 C ATOM 630 CG1 ILE A 43 -8.609 -4.433 0.402 1.00 0.00 C ATOM 631 CG2 ILE A 43 -7.857 -6.686 1.511 1.00 0.00 C ATOM 632 CD1 ILE A 43 -9.321 -5.041 -0.832 1.00 0.00 C ATOM 0 H ILE A 43 -10.624 -3.666 2.104 1.00 0.00 H new ATOM 0 HA ILE A 43 -10.522 -6.515 1.340 1.00 0.00 H new ATOM 0 HB ILE A 43 -8.301 -4.805 2.553 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.046 -3.459 0.623 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -7.559 -4.264 0.162 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -6.823 -6.423 1.289 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -7.892 -7.282 2.423 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -8.270 -7.264 0.684 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -9.219 -4.365 -1.681 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -8.868 -6.002 -1.077 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.378 -5.185 -0.608 1.00 0.00 H new ATOM 644 N GLU A 44 -10.812 -7.463 3.675 1.00 0.00 N ATOM 645 CA GLU A 44 -11.020 -8.092 4.997 1.00 0.00 C ATOM 646 C GLU A 44 -9.661 -8.389 5.679 1.00 0.00 C ATOM 647 O GLU A 44 -9.485 -8.150 6.887 1.00 0.00 O ATOM 648 CB GLU A 44 -11.829 -9.434 4.765 1.00 0.00 C ATOM 649 CG GLU A 44 -13.293 -9.128 4.226 1.00 0.00 C ATOM 650 CD GLU A 44 -14.084 -10.449 4.002 1.00 0.00 C ATOM 651 OE1 GLU A 44 -14.298 -11.154 4.974 1.00 0.00 O ATOM 652 OE2 GLU A 44 -14.454 -10.721 2.867 1.00 0.00 O ATOM 0 H GLU A 44 -11.069 -8.068 2.895 1.00 0.00 H new ATOM 0 HA GLU A 44 -11.574 -7.421 5.653 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.299 -10.064 4.051 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.890 -9.992 5.699 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -13.824 -8.497 4.939 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -13.233 -8.571 3.291 1.00 0.00 H new ATOM 659 N LYS A 45 -8.711 -8.916 4.866 1.00 0.00 N ATOM 660 CA LYS A 45 -7.355 -9.269 5.336 1.00 0.00 C ATOM 661 C LYS A 45 -6.458 -8.008 5.304 1.00 0.00 C ATOM 662 O LYS A 45 -6.440 -7.259 4.323 1.00 0.00 O ATOM 663 CB LYS A 45 -6.746 -10.407 4.400 1.00 0.00 C ATOM 664 CG LYS A 45 -7.586 -11.756 4.527 1.00 0.00 C ATOM 665 CD LYS A 45 -7.043 -12.891 3.529 1.00 0.00 C ATOM 666 CE LYS A 45 -7.608 -12.703 2.069 1.00 0.00 C ATOM 667 NZ LYS A 45 -9.080 -12.937 2.083 1.00 0.00 N ATOM 0 H LYS A 45 -8.865 -9.105 3.876 1.00 0.00 H new ATOM 0 HA LYS A 45 -7.404 -9.644 6.358 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.746 -10.070 3.363 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.708 -10.593 4.675 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.537 -12.120 5.553 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.635 -11.553 4.311 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.954 -12.863 3.504 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.328 -13.873 3.906 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.390 -11.698 1.708 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.123 -13.399 1.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.404 -13.168 1.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.300 -13.728 2.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.565 -12.079 2.415 1.00 0.00 H new ATOM 681 N MET A 46 -5.708 -7.815 6.386 1.00 0.00 N ATOM 682 CA MET A 46 -4.775 -6.687 6.551 1.00 0.00 C ATOM 683 C MET A 46 -3.358 -7.125 6.108 1.00 0.00 C ATOM 684 O MET A 46 -2.518 -6.292 5.729 1.00 0.00 O ATOM 685 CB MET A 46 -4.784 -6.245 8.069 1.00 0.00 C ATOM 686 CG MET A 46 -4.657 -7.503 9.034 1.00 0.00 C ATOM 687 SD MET A 46 -4.556 -6.937 10.769 1.00 0.00 S ATOM 688 CE MET A 46 -4.408 -8.558 11.581 1.00 0.00 C ATOM 0 H MET A 46 -5.727 -8.444 7.189 1.00 0.00 H new ATOM 0 HA MET A 46 -5.079 -5.842 5.933 1.00 0.00 H new ATOM 0 HB2 MET A 46 -3.960 -5.556 8.255 1.00 0.00 H new ATOM 0 HB3 MET A 46 -5.706 -5.706 8.288 1.00 0.00 H new ATOM 0 HG2 MET A 46 -5.516 -8.161 8.905 1.00 0.00 H new ATOM 0 HG3 MET A 46 -3.770 -8.083 8.778 1.00 0.00 H new ATOM 0 HE1 MET A 46 -4.334 -8.419 12.660 1.00 0.00 H new ATOM 0 HE2 MET A 46 -5.287 -9.161 11.352 1.00 0.00 H new ATOM 0 HE3 MET A 46 -3.515 -9.066 11.218 1.00 0.00 H new ATOM 698 N LYS A 47 -3.110 -8.463 6.176 1.00 0.00 N ATOM 699 CA LYS A 47 -1.802 -9.065 5.807 1.00 0.00 C ATOM 700 C LYS A 47 -1.495 -8.856 4.314 1.00 0.00 C ATOM 701 O LYS A 47 -0.341 -8.585 3.936 1.00 0.00 O ATOM 702 CB LYS A 47 -1.814 -10.619 6.120 1.00 0.00 C ATOM 703 CG LYS A 47 -1.959 -10.882 7.673 1.00 0.00 C ATOM 704 CD LYS A 47 -1.972 -12.451 7.996 1.00 0.00 C ATOM 705 CE LYS A 47 -0.547 -13.096 7.825 1.00 0.00 C ATOM 706 NZ LYS A 47 -0.617 -14.537 8.237 1.00 0.00 N ATOM 0 H LYS A 47 -3.803 -9.145 6.484 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.029 -8.571 6.396 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.638 -11.095 5.588 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -0.894 -11.075 5.755 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.135 -10.406 8.204 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.879 -10.425 8.038 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.322 -12.609 9.016 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -2.679 -12.952 7.335 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -0.218 -13.015 6.789 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.184 -12.564 8.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.320 -14.975 8.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.915 -14.600 9.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.304 -15.037 7.637 1.00 0.00 H new ATOM 720 N ASP A 48 -2.536 -8.996 3.461 1.00 0.00 N ATOM 721 CA ASP A 48 -2.373 -8.836 1.999 1.00 0.00 C ATOM 722 C ASP A 48 -1.967 -7.380 1.676 1.00 0.00 C ATOM 723 O ASP A 48 -1.116 -7.146 0.839 1.00 0.00 O ATOM 724 CB ASP A 48 -3.698 -9.232 1.260 1.00 0.00 C ATOM 725 CG ASP A 48 -3.519 -9.198 -0.276 1.00 0.00 C ATOM 726 OD1 ASP A 48 -2.753 -10.003 -0.779 1.00 0.00 O ATOM 727 OD2 ASP A 48 -4.148 -8.367 -0.918 1.00 0.00 O ATOM 0 H ASP A 48 -3.487 -9.217 3.756 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.583 -9.499 1.648 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.005 -10.231 1.570 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.496 -8.549 1.550 1.00 0.00 H new ATOM 732 N ARG A 49 -2.569 -6.415 2.393 1.00 0.00 N ATOM 733 CA ARG A 49 -2.242 -4.977 2.199 1.00 0.00 C ATOM 734 C ARG A 49 -0.788 -4.695 2.617 1.00 0.00 C ATOM 735 O ARG A 49 -0.085 -3.910 1.966 1.00 0.00 O ATOM 736 CB ARG A 49 -3.228 -4.068 3.022 1.00 0.00 C ATOM 737 CG ARG A 49 -4.673 -4.117 2.391 1.00 0.00 C ATOM 738 CD ARG A 49 -5.667 -3.208 3.190 1.00 0.00 C ATOM 739 NE ARG A 49 -5.917 -3.805 4.518 1.00 0.00 N ATOM 740 CZ ARG A 49 -6.777 -3.276 5.408 1.00 0.00 C ATOM 741 NH1 ARG A 49 -7.460 -2.219 5.102 1.00 0.00 N ATOM 742 NH2 ARG A 49 -6.939 -3.836 6.573 1.00 0.00 N ATOM 0 H ARG A 49 -3.277 -6.593 3.105 1.00 0.00 H new ATOM 0 HA ARG A 49 -2.354 -4.742 1.141 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -3.265 -4.404 4.058 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.863 -3.041 3.033 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.631 -3.790 1.352 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -5.037 -5.144 2.387 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -5.252 -2.206 3.301 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -6.604 -3.106 2.643 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.415 -4.656 4.772 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -7.347 -1.786 4.185 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.111 -1.819 5.778 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -6.414 -4.677 6.812 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.591 -3.434 7.246 1.00 0.00 H new ATOM 756 N GLU A 50 -0.344 -5.348 3.720 1.00 0.00 N ATOM 757 CA GLU A 50 1.031 -5.171 4.236 1.00 0.00 C ATOM 758 C GLU A 50 2.053 -5.694 3.184 1.00 0.00 C ATOM 759 O GLU A 50 3.096 -5.070 2.945 1.00 0.00 O ATOM 760 CB GLU A 50 1.198 -5.945 5.608 1.00 0.00 C ATOM 761 CG GLU A 50 2.604 -5.617 6.276 1.00 0.00 C ATOM 762 CD GLU A 50 2.783 -6.373 7.618 1.00 0.00 C ATOM 763 OE1 GLU A 50 3.106 -7.552 7.574 1.00 0.00 O ATOM 764 OE2 GLU A 50 2.595 -5.757 8.658 1.00 0.00 O ATOM 0 H GLU A 50 -0.915 -5.996 4.263 1.00 0.00 H new ATOM 0 HA GLU A 50 1.219 -4.112 4.414 1.00 0.00 H new ATOM 0 HB2 GLU A 50 0.393 -5.666 6.288 1.00 0.00 H new ATOM 0 HB3 GLU A 50 1.113 -7.018 5.438 1.00 0.00 H new ATOM 0 HG2 GLU A 50 3.407 -5.892 5.592 1.00 0.00 H new ATOM 0 HG3 GLU A 50 2.685 -4.544 6.448 1.00 0.00 H new ATOM 771 N ALA A 51 1.733 -6.858 2.561 1.00 0.00 N ATOM 772 CA ALA A 51 2.617 -7.468 1.525 1.00 0.00 C ATOM 773 C ALA A 51 2.824 -6.486 0.337 1.00 0.00 C ATOM 774 O ALA A 51 3.955 -6.255 -0.109 1.00 0.00 O ATOM 775 CB ALA A 51 1.959 -8.795 0.998 1.00 0.00 C ATOM 0 H ALA A 51 0.883 -7.389 2.752 1.00 0.00 H new ATOM 0 HA ALA A 51 3.587 -7.685 1.972 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.602 -9.244 0.241 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.832 -9.492 1.826 1.00 0.00 H new ATOM 0 HB3 ALA A 51 0.986 -8.570 0.561 1.00 0.00 H new ATOM 781 N LEU A 52 1.700 -5.912 -0.153 1.00 0.00 N ATOM 782 CA LEU A 52 1.725 -4.931 -1.281 1.00 0.00 C ATOM 783 C LEU A 52 2.461 -3.654 -0.910 1.00 0.00 C ATOM 784 O LEU A 52 3.219 -3.113 -1.707 1.00 0.00 O ATOM 785 CB LEU A 52 0.250 -4.618 -1.740 1.00 0.00 C ATOM 786 CG LEU A 52 -0.280 -5.710 -2.796 1.00 0.00 C ATOM 787 CD1 LEU A 52 0.525 -5.639 -4.156 1.00 0.00 C ATOM 788 CD2 LEU A 52 -0.188 -7.158 -2.214 1.00 0.00 C ATOM 0 H LEU A 52 0.766 -6.105 0.208 1.00 0.00 H new ATOM 0 HA LEU A 52 2.274 -5.379 -2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.407 -4.601 -0.871 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.210 -3.626 -2.189 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.326 -5.474 -2.993 1.00 0.00 H new ATOM 0 HD11 LEU A 52 0.141 -6.390 -4.846 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.409 -4.649 -4.596 1.00 0.00 H new ATOM 0 HD13 LEU A 52 1.581 -5.829 -3.964 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.554 -7.871 -2.953 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.850 -7.387 -1.971 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.796 -7.227 -1.312 1.00 0.00 H new ATOM 800 N PHE A 53 2.223 -3.176 0.320 1.00 0.00 N ATOM 801 CA PHE A 53 2.876 -1.957 0.830 1.00 0.00 C ATOM 802 C PHE A 53 4.419 -2.144 0.815 1.00 0.00 C ATOM 803 O PHE A 53 5.153 -1.278 0.344 1.00 0.00 O ATOM 804 CB PHE A 53 2.375 -1.709 2.283 1.00 0.00 C ATOM 805 CG PHE A 53 3.261 -0.619 2.945 1.00 0.00 C ATOM 806 CD1 PHE A 53 3.087 0.733 2.605 1.00 0.00 C ATOM 807 CD2 PHE A 53 4.304 -0.984 3.852 1.00 0.00 C ATOM 808 CE1 PHE A 53 3.920 1.704 3.158 1.00 0.00 C ATOM 809 CE2 PHE A 53 5.136 -0.003 4.389 1.00 0.00 C ATOM 810 CZ PHE A 53 4.945 1.340 4.045 1.00 0.00 C ATOM 0 H PHE A 53 1.583 -3.614 0.982 1.00 0.00 H new ATOM 0 HA PHE A 53 2.628 -1.101 0.202 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.332 -1.391 2.272 1.00 0.00 H new ATOM 0 HB3 PHE A 53 2.421 -2.633 2.860 1.00 0.00 H new ATOM 0 HD1 PHE A 53 2.307 1.020 1.915 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.447 -2.020 4.121 1.00 0.00 H new ATOM 0 HE1 PHE A 53 3.776 2.743 2.902 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.927 -0.279 5.070 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.589 2.099 4.464 1.00 0.00 H new ATOM 820 N ASN A 54 4.881 -3.300 1.339 1.00 0.00 N ATOM 821 CA ASN A 54 6.335 -3.616 1.392 1.00 0.00 C ATOM 822 C ASN A 54 6.909 -3.690 -0.045 1.00 0.00 C ATOM 823 O ASN A 54 8.014 -3.194 -0.312 1.00 0.00 O ATOM 824 CB ASN A 54 6.545 -4.992 2.113 1.00 0.00 C ATOM 825 CG ASN A 54 6.174 -4.910 3.611 1.00 0.00 C ATOM 826 OD1 ASN A 54 6.393 -3.882 4.259 1.00 0.00 O ATOM 827 ND2 ASN A 54 5.627 -5.944 4.196 1.00 0.00 N ATOM 0 H ASN A 54 4.280 -4.026 1.729 1.00 0.00 H new ATOM 0 HA ASN A 54 6.853 -2.833 1.945 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.936 -5.755 1.628 1.00 0.00 H new ATOM 0 HB3 ASN A 54 7.585 -5.302 2.011 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.382 -5.900 5.185 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.445 -6.794 3.663 1.00 0.00 H new ATOM 834 N GLU A 55 6.129 -4.323 -0.965 1.00 0.00 N ATOM 835 CA GLU A 55 6.537 -4.466 -2.387 1.00 0.00 C ATOM 836 C GLU A 55 6.520 -3.093 -3.084 1.00 0.00 C ATOM 837 O GLU A 55 7.391 -2.791 -3.900 1.00 0.00 O ATOM 838 CB GLU A 55 5.561 -5.462 -3.149 1.00 0.00 C ATOM 839 CG GLU A 55 6.064 -5.741 -4.637 1.00 0.00 C ATOM 840 CD GLU A 55 5.137 -6.752 -5.361 1.00 0.00 C ATOM 841 OE1 GLU A 55 4.927 -7.825 -4.816 1.00 0.00 O ATOM 842 OE2 GLU A 55 4.658 -6.431 -6.441 1.00 0.00 O ATOM 0 H GLU A 55 5.223 -4.738 -0.748 1.00 0.00 H new ATOM 0 HA GLU A 55 7.548 -4.872 -2.415 1.00 0.00 H new ATOM 0 HB2 GLU A 55 5.498 -6.403 -2.602 1.00 0.00 H new ATOM 0 HB3 GLU A 55 4.556 -5.041 -3.175 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.093 -4.805 -5.196 1.00 0.00 H new ATOM 0 HG3 GLU A 55 7.082 -6.130 -4.613 1.00 0.00 H new ATOM 849 N PHE A 56 5.477 -2.278 -2.771 1.00 0.00 N ATOM 850 CA PHE A 56 5.303 -0.942 -3.401 1.00 0.00 C ATOM 851 C PHE A 56 6.505 -0.021 -3.074 1.00 0.00 C ATOM 852 O PHE A 56 7.079 0.594 -3.969 1.00 0.00 O ATOM 853 CB PHE A 56 3.968 -0.279 -2.878 1.00 0.00 C ATOM 854 CG PHE A 56 3.787 1.126 -3.556 1.00 0.00 C ATOM 855 CD1 PHE A 56 3.310 1.207 -4.886 1.00 0.00 C ATOM 856 CD2 PHE A 56 4.153 2.327 -2.873 1.00 0.00 C ATOM 857 CE1 PHE A 56 3.194 2.452 -5.520 1.00 0.00 C ATOM 858 CE2 PHE A 56 4.042 3.569 -3.524 1.00 0.00 C ATOM 859 CZ PHE A 56 3.564 3.633 -4.845 1.00 0.00 C ATOM 0 H PHE A 56 4.753 -2.519 -2.095 1.00 0.00 H new ATOM 0 HA PHE A 56 5.250 -1.072 -4.482 1.00 0.00 H new ATOM 0 HB2 PHE A 56 3.116 -0.919 -3.108 1.00 0.00 H new ATOM 0 HB3 PHE A 56 4.002 -0.171 -1.794 1.00 0.00 H new ATOM 0 HD1 PHE A 56 3.034 0.306 -5.414 1.00 0.00 H new ATOM 0 HD2 PHE A 56 4.515 2.281 -1.857 1.00 0.00 H new ATOM 0 HE1 PHE A 56 2.819 2.507 -6.531 1.00 0.00 H new ATOM 0 HE2 PHE A 56 4.324 4.475 -3.008 1.00 0.00 H new ATOM 0 HZ PHE A 56 3.480 4.588 -5.343 1.00 0.00 H new ATOM 869 N VAL A 57 6.881 0.043 -1.770 1.00 0.00 N ATOM 870 CA VAL A 57 8.032 0.878 -1.310 1.00 0.00 C ATOM 871 C VAL A 57 9.343 0.348 -1.928 1.00 0.00 C ATOM 872 O VAL A 57 10.177 1.136 -2.407 1.00 0.00 O ATOM 873 CB VAL A 57 8.108 0.822 0.285 1.00 0.00 C ATOM 874 CG1 VAL A 57 9.427 1.520 0.832 1.00 0.00 C ATOM 875 CG2 VAL A 57 6.835 1.528 0.908 1.00 0.00 C ATOM 0 H VAL A 57 6.412 -0.467 -1.022 1.00 0.00 H new ATOM 0 HA VAL A 57 7.892 1.911 -1.630 1.00 0.00 H new ATOM 0 HB VAL A 57 8.133 -0.226 0.582 1.00 0.00 H new ATOM 0 HG11 VAL A 57 9.444 1.463 1.920 1.00 0.00 H new ATOM 0 HG12 VAL A 57 10.302 1.011 0.428 1.00 0.00 H new ATOM 0 HG13 VAL A 57 9.440 2.565 0.523 1.00 0.00 H new ATOM 0 HG21 VAL A 57 6.892 1.487 1.996 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.802 2.569 0.585 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.934 1.015 0.572 1.00 0.00 H new ATOM 885 N ALA A 58 9.520 -0.996 -1.892 1.00 0.00 N ATOM 886 CA ALA A 58 10.740 -1.648 -2.440 1.00 0.00 C ATOM 887 C ALA A 58 10.826 -1.441 -3.978 1.00 0.00 C ATOM 888 O ALA A 58 11.898 -1.171 -4.520 1.00 0.00 O ATOM 889 CB ALA A 58 10.707 -3.179 -2.089 1.00 0.00 C ATOM 0 H ALA A 58 8.842 -1.646 -1.494 1.00 0.00 H new ATOM 0 HA ALA A 58 11.624 -1.194 -1.992 1.00 0.00 H new ATOM 0 HB1 ALA A 58 11.598 -3.663 -2.488 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.680 -3.304 -1.006 1.00 0.00 H new ATOM 0 HB3 ALA A 58 9.820 -3.634 -2.529 1.00 0.00 H new ATOM 895 N ALA A 59 9.661 -1.556 -4.666 1.00 0.00 N ATOM 896 CA ALA A 59 9.570 -1.368 -6.143 1.00 0.00 C ATOM 897 C ALA A 59 9.704 0.136 -6.535 1.00 0.00 C ATOM 898 O ALA A 59 10.362 0.475 -7.527 1.00 0.00 O ATOM 899 CB ALA A 59 8.184 -1.917 -6.629 1.00 0.00 C ATOM 0 H ALA A 59 8.769 -1.778 -4.224 1.00 0.00 H new ATOM 0 HA ALA A 59 10.388 -1.909 -6.619 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.100 -1.788 -7.708 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.106 -2.976 -6.383 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.382 -1.369 -6.134 1.00 0.00 H new ATOM 905 N ALA A 60 9.037 1.026 -5.746 1.00 0.00 N ATOM 906 CA ALA A 60 9.047 2.499 -6.015 1.00 0.00 C ATOM 907 C ALA A 60 10.463 3.079 -5.817 1.00 0.00 C ATOM 908 O ALA A 60 10.908 3.943 -6.587 1.00 0.00 O ATOM 909 CB ALA A 60 8.046 3.215 -5.038 1.00 0.00 C ATOM 0 H ALA A 60 8.491 0.756 -4.928 1.00 0.00 H new ATOM 0 HA ALA A 60 8.743 2.668 -7.048 1.00 0.00 H new ATOM 0 HB1 ALA A 60 8.052 4.287 -5.233 1.00 0.00 H new ATOM 0 HB2 ALA A 60 7.041 2.823 -5.195 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.350 3.031 -4.007 1.00 0.00 H new ATOM 915 N ARG A 61 11.145 2.600 -4.749 1.00 0.00 N ATOM 916 CA ARG A 61 12.513 3.067 -4.414 1.00 0.00 C ATOM 917 C ARG A 61 13.544 2.537 -5.462 1.00 0.00 C ATOM 918 O ARG A 61 14.453 3.270 -5.887 1.00 0.00 O ATOM 919 CB ARG A 61 12.889 2.598 -2.939 1.00 0.00 C ATOM 920 CG ARG A 61 14.307 3.161 -2.508 1.00 0.00 C ATOM 921 CD ARG A 61 14.700 2.713 -1.055 1.00 0.00 C ATOM 922 NE ARG A 61 15.966 3.397 -0.667 1.00 0.00 N ATOM 923 CZ ARG A 61 16.008 4.701 -0.265 1.00 0.00 C ATOM 924 NH1 ARG A 61 14.911 5.426 -0.205 1.00 0.00 N ATOM 925 NH2 ARG A 61 17.153 5.241 0.047 1.00 0.00 N ATOM 0 H ARG A 61 10.775 1.897 -4.110 1.00 0.00 H new ATOM 0 HA ARG A 61 12.543 4.156 -4.448 1.00 0.00 H new ATOM 0 HB2 ARG A 61 12.128 2.943 -2.239 1.00 0.00 H new ATOM 0 HB3 ARG A 61 12.896 1.509 -2.890 1.00 0.00 H new ATOM 0 HG2 ARG A 61 15.064 2.814 -3.212 1.00 0.00 H new ATOM 0 HG3 ARG A 61 14.297 4.250 -2.562 1.00 0.00 H new ATOM 0 HD2 ARG A 61 13.904 2.966 -0.354 1.00 0.00 H new ATOM 0 HD3 ARG A 61 14.828 1.631 -1.015 1.00 0.00 H new ATOM 0 HE ARG A 61 16.838 2.869 -0.703 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.013 5.015 -0.461 1.00 0.00 H new ATOM 0 HH12 ARG A 61 14.959 6.399 0.097 1.00 0.00 H new ATOM 0 HH21 ARG A 61 18.009 4.690 -0.010 1.00 0.00 H new ATOM 0 HH22 ARG A 61 17.192 6.215 0.348 1.00 0.00 H new TER 939 ARG A 61