USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 462 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 48 GLN : amide:sc= 0.968 K(o=2.2,f=-9.8!) USER MOD Set 1.2: A 49 THR OG1 : rot -32:sc= 1.21 USER MOD Set 2.1: A 19 GLN : amide:sc= 0.708 K(o=1.9,f=1.1) USER MOD Set 2.2: A 38 SER OG : rot 60:sc= 1.21 USER MOD Single : A 1 TRP N :NH3+ -113:sc= 0.117 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot -120:sc= 0.0459 USER MOD Single : A 8 LYS NZ :NH3+ -178:sc= 0.567 (180deg=0.565) USER MOD Single : A 18 LYS NZ :NH3+ -138:sc= -0.0263 (180deg=-0.995) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 154:sc= 0.821 USER MOD Single : A 24 TYR OH : rot 30:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 170:sc= -3.3! (180deg=-3.96!) USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -1! C(o=-1!,f=-6.4!) USER MOD Single : A 45 ASN : amide:sc= 1.99 K(o=2,f=-4.2!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -158:sc= -0.0184 (180deg=-0.235) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 12.511 -12.439 2.192 1.00 0.00 N ATOM 2 CA TRP A 1 11.915 -11.377 1.436 1.00 0.00 C ATOM 3 C TRP A 1 12.998 -10.334 1.228 1.00 0.00 C ATOM 4 O TRP A 1 13.916 -10.172 2.029 1.00 0.00 O ATOM 5 CB TRP A 1 10.642 -10.794 2.153 1.00 0.00 C ATOM 6 CG TRP A 1 10.021 -9.522 1.595 1.00 0.00 C ATOM 7 CD1 TRP A 1 9.119 -9.336 0.580 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.358 -8.209 2.073 1.00 0.00 C ATOM 9 NE1 TRP A 1 8.845 -8.026 0.426 1.00 0.00 N ATOM 10 CE2 TRP A 1 9.618 -7.305 1.297 1.00 0.00 C ATOM 11 CE3 TRP A 1 11.224 -7.762 3.077 1.00 0.00 C ATOM 12 CZ2 TRP A 1 9.721 -5.946 1.497 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.308 -6.374 3.294 1.00 0.00 C ATOM 14 CH2 TRP A 1 10.556 -5.482 2.508 1.00 0.00 C ATOM 0 H1 TRP A 1 12.569 -13.294 1.603 1.00 0.00 H new ATOM 0 H2 TRP A 1 13.467 -12.159 2.490 1.00 0.00 H new ATOM 0 H3 TRP A 1 11.930 -12.635 3.032 1.00 0.00 H new ATOM 0 HA TRP A 1 11.551 -11.737 0.474 1.00 0.00 H new ATOM 0 HB2 TRP A 1 9.875 -11.568 2.150 1.00 0.00 H new ATOM 0 HB3 TRP A 1 10.903 -10.608 3.195 1.00 0.00 H new ATOM 0 HD1 TRP A 1 8.688 -10.129 -0.013 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.171 -7.635 -0.232 1.00 0.00 H new ATOM 0 HE3 TRP A 1 11.807 -8.457 3.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.165 -5.255 0.881 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 11.955 -5.991 4.070 1.00 0.00 H new ATOM 0 HH2 TRP A 1 10.628 -4.420 2.692 1.00 0.00 H new ATOM 25 N GLN A 2 12.865 -9.564 0.132 1.00 0.00 N ATOM 26 CA GLN A 2 13.650 -8.402 -0.237 1.00 0.00 C ATOM 27 C GLN A 2 12.541 -7.591 -0.869 1.00 0.00 C ATOM 28 O GLN A 2 11.601 -8.231 -1.354 1.00 0.00 O ATOM 29 CB GLN A 2 14.818 -8.669 -1.233 1.00 0.00 C ATOM 30 CG GLN A 2 15.995 -9.450 -0.604 1.00 0.00 C ATOM 31 CD GLN A 2 17.176 -9.572 -1.567 1.00 0.00 C ATOM 32 OE1 GLN A 2 17.202 -10.361 -2.502 1.00 0.00 O ATOM 33 NE2 GLN A 2 18.245 -8.781 -1.351 1.00 0.00 N ATOM 0 H GLN A 2 12.146 -9.765 -0.563 1.00 0.00 H new ATOM 0 HA GLN A 2 14.193 -7.951 0.593 1.00 0.00 H new ATOM 0 HB2 GLN A 2 14.436 -9.228 -2.088 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.186 -7.716 -1.614 1.00 0.00 H new ATOM 0 HG2 GLN A 2 16.319 -8.947 0.307 1.00 0.00 H new ATOM 0 HG3 GLN A 2 15.657 -10.445 -0.315 1.00 0.00 H new ATOM 0 HE21 GLN A 2 18.240 -8.118 -0.576 1.00 0.00 H new ATOM 0 HE22 GLN A 2 19.059 -8.846 -1.962 1.00 0.00 H new ATOM 42 N PRO A 3 12.523 -6.252 -0.922 1.00 0.00 N ATOM 43 CA PRO A 3 11.356 -5.502 -1.350 1.00 0.00 C ATOM 44 C PRO A 3 11.210 -5.457 -2.884 1.00 0.00 C ATOM 45 O PRO A 3 12.182 -5.080 -3.541 1.00 0.00 O ATOM 46 CB PRO A 3 11.505 -4.117 -0.676 1.00 0.00 C ATOM 47 CG PRO A 3 12.878 -4.128 0.039 1.00 0.00 C ATOM 48 CD PRO A 3 13.585 -5.387 -0.448 1.00 0.00 C ATOM 0 HA PRO A 3 10.423 -5.974 -1.043 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.458 -3.318 -1.415 1.00 0.00 H new ATOM 0 HB3 PRO A 3 10.698 -3.942 0.035 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.454 -3.236 -0.206 1.00 0.00 H new ATOM 0 HG3 PRO A 3 12.756 -4.141 1.122 1.00 0.00 H new ATOM 0 HD2 PRO A 3 14.294 -5.159 -1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 3 14.150 -5.859 0.356 1.00 0.00 H new ATOM 56 N PRO A 4 10.083 -5.925 -3.482 1.00 0.00 N ATOM 57 CA PRO A 4 9.838 -5.924 -4.926 1.00 0.00 C ATOM 58 C PRO A 4 9.256 -4.570 -5.393 1.00 0.00 C ATOM 59 O PRO A 4 9.953 -3.560 -5.296 1.00 0.00 O ATOM 60 CB PRO A 4 8.915 -7.173 -5.123 1.00 0.00 C ATOM 61 CG PRO A 4 9.028 -7.938 -3.785 1.00 0.00 C ATOM 62 CD PRO A 4 9.107 -6.778 -2.806 1.00 0.00 C ATOM 0 HA PRO A 4 10.729 -6.010 -5.548 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.886 -6.880 -5.329 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.246 -7.785 -5.962 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.166 -8.578 -3.600 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.912 -8.575 -3.745 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.146 -6.282 -2.672 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.444 -7.092 -1.818 1.00 0.00 H new ATOM 70 N TRP A 5 7.989 -4.521 -5.924 1.00 0.00 N ATOM 71 CA TRP A 5 7.324 -3.299 -6.409 1.00 0.00 C ATOM 72 C TRP A 5 6.692 -2.466 -5.315 1.00 0.00 C ATOM 73 O TRP A 5 7.217 -1.419 -4.941 1.00 0.00 O ATOM 74 CB TRP A 5 6.299 -3.463 -7.580 1.00 0.00 C ATOM 75 CG TRP A 5 5.221 -4.543 -7.631 1.00 0.00 C ATOM 76 CD1 TRP A 5 5.351 -5.749 -8.257 1.00 0.00 C ATOM 77 CD2 TRP A 5 3.804 -4.268 -7.602 1.00 0.00 C ATOM 78 NE1 TRP A 5 4.111 -6.234 -8.647 1.00 0.00 N ATOM 79 CE2 TRP A 5 3.165 -5.285 -8.341 1.00 0.00 C ATOM 80 CE3 TRP A 5 3.041 -3.257 -7.011 1.00 0.00 C ATOM 81 CZ2 TRP A 5 1.795 -5.235 -8.581 1.00 0.00 C ATOM 82 CZ3 TRP A 5 1.727 -3.098 -7.423 1.00 0.00 C ATOM 83 CH2 TRP A 5 1.134 -4.030 -8.272 1.00 0.00 C ATOM 0 H TRP A 5 7.407 -5.353 -6.021 1.00 0.00 H new ATOM 0 HA TRP A 5 8.180 -2.770 -6.828 1.00 0.00 H new ATOM 0 HB2 TRP A 5 5.777 -2.509 -7.663 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.891 -3.582 -8.487 1.00 0.00 H new ATOM 0 HD1 TRP A 5 6.290 -6.256 -8.425 1.00 0.00 H new ATOM 0 HE1 TRP A 5 3.932 -7.138 -9.085 1.00 0.00 H new ATOM 0 HE3 TRP A 5 3.465 -2.616 -6.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.262 -6.083 -8.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 1.158 -2.245 -7.083 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.162 -3.827 -8.696 1.00 0.00 H new ATOM 94 N TYR A 6 5.559 -2.981 -4.764 1.00 0.00 N ATOM 95 CA TYR A 6 4.634 -2.534 -3.709 1.00 0.00 C ATOM 96 C TYR A 6 5.224 -1.752 -2.559 1.00 0.00 C ATOM 97 O TYR A 6 4.721 -0.730 -2.109 1.00 0.00 O ATOM 98 CB TYR A 6 3.850 -3.791 -3.129 1.00 0.00 C ATOM 99 CG TYR A 6 3.934 -5.034 -3.993 1.00 0.00 C ATOM 100 CD1 TYR A 6 5.031 -5.907 -3.837 1.00 0.00 C ATOM 101 CD2 TYR A 6 2.928 -5.402 -4.903 1.00 0.00 C ATOM 102 CE1 TYR A 6 5.121 -7.084 -4.605 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.013 -6.588 -5.648 1.00 0.00 C ATOM 104 CZ TYR A 6 4.126 -7.410 -5.527 1.00 0.00 C ATOM 105 OH TYR A 6 4.227 -8.542 -6.364 1.00 0.00 O ATOM 0 H TYR A 6 5.228 -3.877 -5.123 1.00 0.00 H new ATOM 0 HA TYR A 6 3.983 -1.821 -4.216 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.243 -4.024 -2.139 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.801 -3.522 -3.001 1.00 0.00 H new ATOM 0 HD1 TYR A 6 5.807 -5.671 -3.124 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.071 -4.758 -5.032 1.00 0.00 H new ATOM 0 HE1 TYR A 6 5.969 -7.741 -4.479 1.00 0.00 H new ATOM 0 HE2 TYR A 6 2.211 -6.862 -6.317 1.00 0.00 H new ATOM 0 HH TYR A 6 4.211 -8.258 -7.302 1.00 0.00 H new ATOM 115 N CYS A 7 6.371 -2.261 -2.087 1.00 0.00 N ATOM 116 CA CYS A 7 7.113 -1.832 -0.930 1.00 0.00 C ATOM 117 C CYS A 7 8.029 -0.657 -1.183 1.00 0.00 C ATOM 118 O CYS A 7 8.491 -0.037 -0.242 1.00 0.00 O ATOM 119 CB CYS A 7 7.946 -3.017 -0.389 1.00 0.00 C ATOM 120 SG CYS A 7 7.097 -4.562 -0.781 1.00 0.00 S ATOM 0 H CYS A 7 6.826 -3.045 -2.554 1.00 0.00 H new ATOM 0 HA CYS A 7 6.375 -1.496 -0.202 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.941 -3.011 -0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.078 -2.923 0.689 1.00 0.00 H new ATOM 125 N LYS A 8 8.306 -0.355 -2.477 1.00 0.00 N ATOM 126 CA LYS A 8 9.132 0.742 -2.961 1.00 0.00 C ATOM 127 C LYS A 8 8.262 1.518 -3.944 1.00 0.00 C ATOM 128 O LYS A 8 8.739 2.065 -4.938 1.00 0.00 O ATOM 129 CB LYS A 8 10.370 0.188 -3.750 1.00 0.00 C ATOM 130 CG LYS A 8 11.366 -0.674 -2.962 1.00 0.00 C ATOM 131 CD LYS A 8 12.448 -1.250 -3.896 1.00 0.00 C ATOM 132 CE LYS A 8 13.525 -2.135 -3.255 1.00 0.00 C ATOM 133 NZ LYS A 8 14.330 -1.383 -2.277 1.00 0.00 N ATOM 0 H LYS A 8 7.929 -0.913 -3.243 1.00 0.00 H new ATOM 0 HA LYS A 8 9.488 1.351 -2.130 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.001 -0.401 -4.590 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.912 1.036 -4.169 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.834 -0.075 -2.181 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.837 -1.487 -2.465 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.950 -1.831 -4.672 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.946 -0.417 -4.392 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.053 -2.985 -2.762 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.176 -2.537 -4.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.070 -2.001 -1.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.772 -0.567 -2.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 13.717 -1.049 -1.506 1.00 0.00 H new ATOM 147 N GLU A 9 6.921 1.547 -3.686 1.00 0.00 N ATOM 148 CA GLU A 9 5.921 2.163 -4.537 1.00 0.00 C ATOM 149 C GLU A 9 5.650 3.598 -4.068 1.00 0.00 C ATOM 150 O GLU A 9 5.650 3.836 -2.856 1.00 0.00 O ATOM 151 CB GLU A 9 4.646 1.285 -4.536 1.00 0.00 C ATOM 152 CG GLU A 9 3.485 1.694 -5.466 1.00 0.00 C ATOM 153 CD GLU A 9 2.435 2.576 -4.755 1.00 0.00 C ATOM 154 OE1 GLU A 9 2.596 2.895 -3.547 1.00 0.00 O ATOM 155 OE2 GLU A 9 1.418 2.912 -5.418 1.00 0.00 O ATOM 0 H GLU A 9 6.520 1.123 -2.849 1.00 0.00 H new ATOM 0 HA GLU A 9 6.279 2.228 -5.565 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.940 0.268 -4.796 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.262 1.254 -3.516 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.885 2.233 -6.325 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.000 0.797 -5.851 1.00 0.00 H new ATOM 162 N PRO A 10 5.444 4.588 -4.976 1.00 0.00 N ATOM 163 CA PRO A 10 5.132 5.963 -4.645 1.00 0.00 C ATOM 164 C PRO A 10 3.601 6.097 -4.555 1.00 0.00 C ATOM 165 O PRO A 10 2.888 5.456 -5.329 1.00 0.00 O ATOM 166 CB PRO A 10 5.784 6.757 -5.788 1.00 0.00 C ATOM 167 CG PRO A 10 5.737 5.820 -6.999 1.00 0.00 C ATOM 168 CD PRO A 10 5.515 4.425 -6.417 1.00 0.00 C ATOM 0 HA PRO A 10 5.504 6.326 -3.687 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.243 7.683 -5.984 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.809 7.033 -5.542 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.931 6.096 -7.679 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.665 5.866 -7.569 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.596 3.985 -6.804 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.330 3.755 -6.692 1.00 0.00 H new ATOM 176 N VAL A 11 3.016 6.893 -3.617 1.00 0.00 N ATOM 177 CA VAL A 11 1.548 6.886 -3.472 1.00 0.00 C ATOM 178 C VAL A 11 0.748 7.666 -4.531 1.00 0.00 C ATOM 179 O VAL A 11 0.906 8.863 -4.764 1.00 0.00 O ATOM 180 CB VAL A 11 1.043 7.058 -2.045 1.00 0.00 C ATOM 181 CG1 VAL A 11 1.039 8.526 -1.575 1.00 0.00 C ATOM 182 CG2 VAL A 11 -0.346 6.378 -1.906 1.00 0.00 C ATOM 0 H VAL A 11 3.516 7.516 -2.983 1.00 0.00 H new ATOM 0 HA VAL A 11 1.310 5.852 -3.721 1.00 0.00 H new ATOM 0 HB VAL A 11 1.743 6.561 -1.374 1.00 0.00 H new ATOM 0 HG11 VAL A 11 0.669 8.579 -0.551 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.053 8.924 -1.615 1.00 0.00 H new ATOM 0 HG13 VAL A 11 0.392 9.115 -2.226 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.710 6.499 -0.886 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.048 6.840 -2.599 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.256 5.316 -2.135 1.00 0.00 H new ATOM 192 N ARG A 12 -0.145 6.895 -5.184 1.00 0.00 N ATOM 193 CA ARG A 12 -1.066 7.239 -6.240 1.00 0.00 C ATOM 194 C ARG A 12 -2.458 7.381 -5.677 1.00 0.00 C ATOM 195 O ARG A 12 -3.004 6.380 -5.220 1.00 0.00 O ATOM 196 CB ARG A 12 -1.171 6.093 -7.299 1.00 0.00 C ATOM 197 CG ARG A 12 -0.148 6.271 -8.414 1.00 0.00 C ATOM 198 CD ARG A 12 -0.691 6.049 -9.837 1.00 0.00 C ATOM 199 NE ARG A 12 -1.031 4.580 -10.106 1.00 0.00 N ATOM 200 CZ ARG A 12 -0.093 3.695 -10.456 1.00 0.00 C ATOM 201 NH1 ARG A 12 1.182 3.873 -10.178 1.00 0.00 N ATOM 202 NH2 ARG A 12 -0.425 2.606 -11.130 1.00 0.00 N ATOM 0 H ARG A 12 -0.232 5.908 -4.942 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.696 8.161 -6.690 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.017 5.130 -6.812 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.175 6.078 -7.723 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.264 7.278 -8.352 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.677 5.579 -8.244 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.583 6.659 -9.983 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.049 6.387 -10.563 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.998 4.269 -10.016 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.483 4.710 -9.679 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.868 3.174 -10.462 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.399 2.440 -11.384 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.293 1.932 -11.396 1.00 0.00 H new ATOM 216 N ILE A 13 -3.124 8.572 -5.734 1.00 0.00 N ATOM 217 CA ILE A 13 -4.534 8.674 -5.359 1.00 0.00 C ATOM 218 C ILE A 13 -5.438 8.450 -6.562 1.00 0.00 C ATOM 219 O ILE A 13 -6.560 7.960 -6.436 1.00 0.00 O ATOM 220 CB ILE A 13 -4.890 9.922 -4.556 1.00 0.00 C ATOM 221 CG1 ILE A 13 -6.176 9.640 -3.766 1.00 0.00 C ATOM 222 CG2 ILE A 13 -5.057 11.217 -5.370 1.00 0.00 C ATOM 223 CD1 ILE A 13 -6.481 10.550 -2.576 1.00 0.00 C ATOM 0 H ILE A 13 -2.700 9.450 -6.033 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.719 7.862 -4.655 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.035 10.114 -3.908 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.016 9.696 -4.458 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.131 8.613 -3.403 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.309 12.038 -4.699 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.125 11.444 -5.888 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.856 11.087 -6.100 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.416 10.239 -2.110 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.673 10.481 -1.848 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.572 11.580 -2.920 1.00 0.00 H new ATOM 235 N GLY A 14 -4.964 8.850 -7.770 1.00 0.00 N ATOM 236 CA GLY A 14 -5.726 8.754 -9.023 1.00 0.00 C ATOM 237 C GLY A 14 -6.577 9.967 -9.322 1.00 0.00 C ATOM 238 O GLY A 14 -6.353 10.659 -10.309 1.00 0.00 O ATOM 0 H GLY A 14 -4.034 9.250 -7.893 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.030 8.599 -9.848 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.369 7.875 -8.979 1.00 0.00 H new ATOM 285 N LYS A 18 -14.786 7.938 -5.577 1.00 0.00 N ATOM 286 CA LYS A 18 -15.050 8.302 -4.200 1.00 0.00 C ATOM 287 C LYS A 18 -13.736 7.954 -3.559 1.00 0.00 C ATOM 288 O LYS A 18 -13.048 7.056 -4.033 1.00 0.00 O ATOM 289 CB LYS A 18 -16.203 7.429 -3.608 1.00 0.00 C ATOM 290 CG LYS A 18 -16.383 7.332 -2.063 1.00 0.00 C ATOM 291 CD LYS A 18 -16.880 8.592 -1.311 1.00 0.00 C ATOM 292 CE LYS A 18 -18.210 9.229 -1.770 1.00 0.00 C ATOM 293 NZ LYS A 18 -18.011 10.096 -2.955 1.00 0.00 N ATOM 0 HA LYS A 18 -15.366 9.335 -4.056 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -17.140 7.802 -4.022 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -16.070 6.415 -3.985 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -17.083 6.522 -1.858 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.425 7.042 -1.632 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -16.979 8.335 -0.256 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -16.103 9.353 -1.382 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -18.929 8.445 -2.007 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -18.635 9.815 -0.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -18.566 10.968 -2.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -17.003 10.336 -3.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -18.324 9.593 -3.810 1.00 0.00 H new ATOM 307 N GLN A 19 -13.334 8.636 -2.458 1.00 0.00 N ATOM 308 CA GLN A 19 -12.060 8.408 -1.776 1.00 0.00 C ATOM 309 C GLN A 19 -12.330 7.389 -0.671 1.00 0.00 C ATOM 310 O GLN A 19 -13.095 7.644 0.257 1.00 0.00 O ATOM 311 CB GLN A 19 -11.362 9.734 -1.266 1.00 0.00 C ATOM 312 CG GLN A 19 -11.782 11.048 -1.990 1.00 0.00 C ATOM 313 CD GLN A 19 -11.707 10.964 -3.525 1.00 0.00 C ATOM 314 OE1 GLN A 19 -10.756 10.537 -4.171 1.00 0.00 O ATOM 315 NE2 GLN A 19 -12.809 11.355 -4.195 1.00 0.00 N ATOM 0 H GLN A 19 -13.900 9.365 -2.023 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.325 8.013 -2.478 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.572 9.846 -0.202 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -10.283 9.615 -1.367 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -12.801 11.302 -1.699 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -11.141 11.861 -1.648 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -13.616 11.714 -3.684 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.836 11.291 -5.213 1.00 0.00 H new ATOM 324 N PHE A 20 -11.753 6.169 -0.797 1.00 0.00 N ATOM 325 CA PHE A 20 -11.985 5.034 0.091 1.00 0.00 C ATOM 326 C PHE A 20 -10.771 4.792 0.985 1.00 0.00 C ATOM 327 O PHE A 20 -9.632 4.896 0.529 1.00 0.00 O ATOM 328 CB PHE A 20 -12.240 3.739 -0.750 1.00 0.00 C ATOM 329 CG PHE A 20 -13.442 3.850 -1.660 1.00 0.00 C ATOM 330 CD1 PHE A 20 -14.745 3.946 -1.129 1.00 0.00 C ATOM 331 CD2 PHE A 20 -13.301 3.771 -3.065 1.00 0.00 C ATOM 332 CE1 PHE A 20 -15.869 3.908 -1.967 1.00 0.00 C ATOM 333 CE2 PHE A 20 -14.424 3.747 -3.905 1.00 0.00 C ATOM 334 CZ PHE A 20 -15.707 3.802 -3.353 1.00 0.00 C ATOM 0 H PHE A 20 -11.095 5.955 -1.547 1.00 0.00 H new ATOM 0 HA PHE A 20 -12.855 5.263 0.707 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.356 3.523 -1.350 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -12.380 2.896 -0.074 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.879 4.050 -0.062 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -12.313 3.728 -3.498 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.861 3.961 -1.542 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -14.298 3.686 -4.976 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.574 3.763 -3.996 1.00 0.00 H new ATOM 344 N SER A 21 -10.979 4.417 2.284 1.00 0.00 N ATOM 345 CA SER A 21 -9.926 4.100 3.268 1.00 0.00 C ATOM 346 C SER A 21 -9.214 2.791 2.964 1.00 0.00 C ATOM 347 O SER A 21 -9.742 1.716 3.223 1.00 0.00 O ATOM 348 CB SER A 21 -10.462 4.015 4.743 1.00 0.00 C ATOM 349 OG SER A 21 -9.422 3.844 5.719 1.00 0.00 O ATOM 0 H SER A 21 -11.917 4.328 2.675 1.00 0.00 H new ATOM 0 HA SER A 21 -9.228 4.933 3.183 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.019 4.923 4.972 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.162 3.183 4.820 1.00 0.00 H new ATOM 0 HG SER A 21 -9.818 3.800 6.614 1.00 0.00 H new ATOM 355 N SER A 22 -7.975 2.879 2.439 1.00 0.00 N ATOM 356 CA SER A 22 -7.102 1.753 2.115 1.00 0.00 C ATOM 357 C SER A 22 -6.048 1.511 3.196 1.00 0.00 C ATOM 358 O SER A 22 -6.150 2.031 4.301 1.00 0.00 O ATOM 359 CB SER A 22 -6.391 2.040 0.759 1.00 0.00 C ATOM 360 OG SER A 22 -5.405 3.060 0.846 1.00 0.00 O ATOM 0 H SER A 22 -7.545 3.779 2.223 1.00 0.00 H new ATOM 0 HA SER A 22 -7.719 0.857 2.049 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.924 1.123 0.400 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.138 2.328 0.019 1.00 0.00 H new ATOM 0 HG SER A 22 -4.734 2.927 0.145 1.00 0.00 H new ATOM 366 N PHE A 23 -4.970 0.777 2.829 1.00 0.00 N ATOM 367 CA PHE A 23 -3.743 0.577 3.584 1.00 0.00 C ATOM 368 C PHE A 23 -2.652 0.427 2.554 1.00 0.00 C ATOM 369 O PHE A 23 -2.822 -0.347 1.616 1.00 0.00 O ATOM 370 CB PHE A 23 -3.707 -0.693 4.485 1.00 0.00 C ATOM 371 CG PHE A 23 -4.775 -0.632 5.541 1.00 0.00 C ATOM 372 CD1 PHE A 23 -4.551 0.061 6.744 1.00 0.00 C ATOM 373 CD2 PHE A 23 -6.041 -1.204 5.316 1.00 0.00 C ATOM 374 CE1 PHE A 23 -5.578 0.188 7.696 1.00 0.00 C ATOM 375 CE2 PHE A 23 -7.074 -1.062 6.255 1.00 0.00 C ATOM 376 CZ PHE A 23 -6.843 -0.366 7.449 1.00 0.00 C ATOM 0 H PHE A 23 -4.949 0.283 1.937 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.637 1.423 4.263 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.847 -1.583 3.872 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.728 -0.782 4.957 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.583 0.499 6.938 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -6.220 -1.760 4.408 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.392 0.714 8.621 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -8.046 -1.489 6.058 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.635 -0.257 8.175 1.00 0.00 H new ATOM 386 N TYR A 24 -1.519 1.128 2.726 1.00 0.00 N ATOM 387 CA TYR A 24 -0.338 1.068 1.862 1.00 0.00 C ATOM 388 C TYR A 24 0.888 0.750 2.696 1.00 0.00 C ATOM 389 O TYR A 24 0.971 1.160 3.850 1.00 0.00 O ATOM 390 CB TYR A 24 -0.126 2.345 0.954 1.00 0.00 C ATOM 391 CG TYR A 24 0.509 3.598 1.563 1.00 0.00 C ATOM 392 CD1 TYR A 24 -0.245 4.476 2.357 1.00 0.00 C ATOM 393 CD2 TYR A 24 1.875 3.913 1.346 1.00 0.00 C ATOM 394 CE1 TYR A 24 0.324 5.646 2.891 1.00 0.00 C ATOM 395 CE2 TYR A 24 2.465 5.050 1.938 1.00 0.00 C ATOM 396 CZ TYR A 24 1.677 5.935 2.682 1.00 0.00 C ATOM 397 OH TYR A 24 2.232 7.117 3.226 1.00 0.00 O ATOM 0 H TYR A 24 -1.401 1.777 3.504 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.510 0.262 1.148 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.489 2.045 0.105 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.100 2.631 0.557 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.281 4.249 2.562 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.474 3.271 0.717 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.287 6.326 3.466 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.522 5.237 1.817 1.00 0.00 H new ATOM 0 HH TYR A 24 1.757 7.352 4.050 1.00 0.00 H new ATOM 407 N PHE A 25 1.914 0.065 2.106 1.00 0.00 N ATOM 408 CA PHE A 25 3.188 -0.268 2.738 1.00 0.00 C ATOM 409 C PHE A 25 4.074 0.910 2.387 1.00 0.00 C ATOM 410 O PHE A 25 4.262 1.220 1.206 1.00 0.00 O ATOM 411 CB PHE A 25 3.810 -1.619 2.207 1.00 0.00 C ATOM 412 CG PHE A 25 4.782 -2.220 3.209 1.00 0.00 C ATOM 413 CD1 PHE A 25 6.128 -1.801 3.246 1.00 0.00 C ATOM 414 CD2 PHE A 25 4.392 -3.238 4.116 1.00 0.00 C ATOM 415 CE1 PHE A 25 7.012 -2.328 4.203 1.00 0.00 C ATOM 416 CE2 PHE A 25 5.248 -3.728 5.095 1.00 0.00 C ATOM 417 CZ PHE A 25 6.565 -3.264 5.140 1.00 0.00 C ATOM 0 H PHE A 25 1.854 -0.273 1.145 1.00 0.00 H new ATOM 0 HA PHE A 25 3.074 -0.429 3.810 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.011 -2.332 2.002 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.325 -1.437 1.264 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.482 -1.070 2.534 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.395 -3.647 4.043 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.043 -2.008 4.215 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.900 -4.458 5.811 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.239 -3.629 5.900 1.00 0.00 H new ATOM 427 N LYS A 26 4.568 1.636 3.415 1.00 0.00 N ATOM 428 CA LYS A 26 5.364 2.811 3.234 1.00 0.00 C ATOM 429 C LYS A 26 6.836 2.446 3.289 1.00 0.00 C ATOM 430 O LYS A 26 7.336 2.009 4.328 1.00 0.00 O ATOM 431 CB LYS A 26 4.923 3.765 4.336 1.00 0.00 C ATOM 432 CG LYS A 26 5.745 5.003 4.626 1.00 0.00 C ATOM 433 CD LYS A 26 5.734 6.185 3.668 1.00 0.00 C ATOM 434 CE LYS A 26 6.494 6.006 2.364 1.00 0.00 C ATOM 435 NZ LYS A 26 6.053 7.002 1.363 1.00 0.00 N ATOM 0 H LYS A 26 4.408 1.397 4.394 1.00 0.00 H new ATOM 0 HA LYS A 26 5.228 3.288 2.263 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.911 4.094 4.098 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.862 3.190 5.260 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.429 5.377 5.600 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.782 4.683 4.728 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.697 6.421 3.429 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.147 7.050 4.188 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.564 6.112 2.543 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.333 4.999 1.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.583 6.864 0.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.036 6.883 1.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.229 7.961 1.726 1.00 0.00 H new ATOM 449 N TRP A 27 7.562 2.641 2.149 1.00 0.00 N ATOM 450 CA TRP A 27 8.975 2.350 1.905 1.00 0.00 C ATOM 451 C TRP A 27 10.001 2.894 2.908 1.00 0.00 C ATOM 452 O TRP A 27 10.908 2.192 3.351 1.00 0.00 O ATOM 453 CB TRP A 27 9.302 2.805 0.439 1.00 0.00 C ATOM 454 CG TRP A 27 10.747 2.834 -0.029 1.00 0.00 C ATOM 455 CD1 TRP A 27 11.444 3.915 -0.468 1.00 0.00 C ATOM 456 CD2 TRP A 27 11.700 1.784 0.167 1.00 0.00 C ATOM 457 NE1 TRP A 27 12.781 3.606 -0.566 1.00 0.00 N ATOM 458 CE2 TRP A 27 12.962 2.301 -0.172 1.00 0.00 C ATOM 459 CE3 TRP A 27 11.554 0.494 0.643 1.00 0.00 C ATOM 460 CZ2 TRP A 27 14.109 1.522 -0.051 1.00 0.00 C ATOM 461 CZ3 TRP A 27 12.701 -0.285 0.802 1.00 0.00 C ATOM 462 CH2 TRP A 27 13.967 0.217 0.460 1.00 0.00 C ATOM 0 H TRP A 27 7.121 3.039 1.320 1.00 0.00 H new ATOM 0 HA TRP A 27 9.088 1.276 2.050 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.753 2.150 -0.237 1.00 0.00 H new ATOM 0 HB3 TRP A 27 8.896 3.808 0.310 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.012 4.876 -0.705 1.00 0.00 H new ATOM 0 HE1 TRP A 27 13.516 4.240 -0.879 1.00 0.00 H new ATOM 0 HE3 TRP A 27 10.578 0.100 0.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.076 1.906 -0.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 12.614 -1.288 1.193 1.00 0.00 H new ATOM 0 HH2 TRP A 27 14.841 -0.404 0.590 1.00 0.00 H new ATOM 473 N THR A 28 9.856 4.182 3.291 1.00 0.00 N ATOM 474 CA THR A 28 10.733 4.872 4.237 1.00 0.00 C ATOM 475 C THR A 28 10.355 4.651 5.702 1.00 0.00 C ATOM 476 O THR A 28 11.071 5.090 6.593 1.00 0.00 O ATOM 477 CB THR A 28 10.926 6.365 3.924 1.00 0.00 C ATOM 478 OG1 THR A 28 9.705 7.049 3.645 1.00 0.00 O ATOM 479 CG2 THR A 28 11.783 6.471 2.653 1.00 0.00 C ATOM 0 H THR A 28 9.106 4.776 2.937 1.00 0.00 H new ATOM 0 HA THR A 28 11.702 4.395 4.092 1.00 0.00 H new ATOM 0 HB THR A 28 11.381 6.819 4.804 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.894 7.992 3.456 1.00 0.00 H new ATOM 0 HG21 THR A 28 11.938 7.521 2.405 1.00 0.00 H new ATOM 0 HG22 THR A 28 12.747 5.993 2.824 1.00 0.00 H new ATOM 0 HG23 THR A 28 11.273 5.975 1.828 1.00 0.00 H new ATOM 487 N ALA A 29 9.238 3.928 5.988 1.00 0.00 N ATOM 488 CA ALA A 29 8.796 3.580 7.338 1.00 0.00 C ATOM 489 C ALA A 29 9.141 2.145 7.746 1.00 0.00 C ATOM 490 O ALA A 29 9.588 1.905 8.866 1.00 0.00 O ATOM 491 CB ALA A 29 7.265 3.801 7.459 1.00 0.00 C ATOM 0 H ALA A 29 8.618 3.571 5.262 1.00 0.00 H new ATOM 0 HA ALA A 29 9.337 4.236 8.020 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.938 3.541 8.466 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.032 4.847 7.261 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.748 3.170 6.736 1.00 0.00 H new ATOM 497 N LYS A 30 8.873 1.168 6.827 1.00 0.00 N ATOM 498 CA LYS A 30 9.025 -0.289 6.961 1.00 0.00 C ATOM 499 C LYS A 30 7.803 -0.939 7.610 1.00 0.00 C ATOM 500 O LYS A 30 7.835 -2.055 8.131 1.00 0.00 O ATOM 501 CB LYS A 30 10.382 -0.800 7.534 1.00 0.00 C ATOM 502 CG LYS A 30 11.529 -0.628 6.527 1.00 0.00 C ATOM 503 CD LYS A 30 11.540 -1.705 5.426 1.00 0.00 C ATOM 504 CE LYS A 30 12.679 -1.552 4.414 1.00 0.00 C ATOM 505 NZ LYS A 30 12.668 -2.689 3.458 1.00 0.00 N ATOM 0 H LYS A 30 8.517 1.415 5.904 1.00 0.00 H new ATOM 0 HA LYS A 30 9.073 -0.638 5.930 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.618 -0.257 8.449 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.290 -1.852 7.803 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.451 0.355 6.063 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.479 -0.654 7.061 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.613 -2.687 5.894 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.589 -1.675 4.894 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.572 -0.611 3.874 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.636 -1.514 4.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.444 -2.576 2.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.791 -3.581 3.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.761 -2.707 2.950 1.00 0.00 H new ATOM 519 N LYS A 31 6.664 -0.208 7.551 1.00 0.00 N ATOM 520 CA LYS A 31 5.355 -0.545 8.073 1.00 0.00 C ATOM 521 C LYS A 31 4.263 0.014 7.151 1.00 0.00 C ATOM 522 O LYS A 31 4.537 0.624 6.113 1.00 0.00 O ATOM 523 CB LYS A 31 5.205 -0.068 9.559 1.00 0.00 C ATOM 524 CG LYS A 31 5.355 -1.198 10.600 1.00 0.00 C ATOM 525 CD LYS A 31 4.278 -2.308 10.584 1.00 0.00 C ATOM 526 CE LYS A 31 2.895 -1.957 11.170 1.00 0.00 C ATOM 527 NZ LYS A 31 2.104 -1.102 10.258 1.00 0.00 N ATOM 0 H LYS A 31 6.657 0.705 7.096 1.00 0.00 H new ATOM 0 HA LYS A 31 5.239 -1.629 8.089 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.953 0.699 9.761 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.228 0.399 9.683 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.328 -1.667 10.455 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.363 -0.747 11.592 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.136 -2.626 9.551 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.669 -3.166 11.131 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.344 -2.875 11.373 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.025 -1.445 12.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.128 -1.030 10.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.528 -0.153 10.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.100 -1.521 9.306 1.00 0.00 H new ATOM 541 N CYS A 32 2.977 -0.238 7.509 1.00 0.00 N ATOM 542 CA CYS A 32 1.761 0.023 6.740 1.00 0.00 C ATOM 543 C CYS A 32 0.931 1.202 7.226 1.00 0.00 C ATOM 544 O CYS A 32 0.591 1.288 8.399 1.00 0.00 O ATOM 545 CB CYS A 32 0.886 -1.262 6.831 1.00 0.00 C ATOM 546 SG CYS A 32 1.830 -2.641 6.169 1.00 0.00 S ATOM 0 H CYS A 32 2.762 -0.660 8.412 1.00 0.00 H new ATOM 0 HA CYS A 32 2.070 0.280 5.727 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.605 -1.457 7.866 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.039 -1.131 6.269 1.00 0.00 H new ATOM 551 N LEU A 33 0.536 2.151 6.340 1.00 0.00 N ATOM 552 CA LEU A 33 -0.263 3.321 6.719 1.00 0.00 C ATOM 553 C LEU A 33 -1.590 3.339 5.947 1.00 0.00 C ATOM 554 O LEU A 33 -1.575 2.929 4.789 1.00 0.00 O ATOM 555 CB LEU A 33 0.512 4.641 6.429 1.00 0.00 C ATOM 556 CG LEU A 33 1.919 4.734 7.057 1.00 0.00 C ATOM 557 CD1 LEU A 33 2.607 6.017 6.596 1.00 0.00 C ATOM 558 CD2 LEU A 33 1.888 4.668 8.593 1.00 0.00 C ATOM 0 H LEU A 33 0.767 2.117 5.347 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.464 3.252 7.788 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.606 4.757 5.349 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.084 5.479 6.789 1.00 0.00 H new ATOM 0 HG LEU A 33 2.485 3.867 6.716 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.600 6.078 7.042 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.697 6.012 5.510 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.016 6.879 6.907 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.904 4.738 8.981 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.294 5.496 8.981 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.444 3.724 8.908 1.00 0.00 H new ATOM 570 N PRO A 34 -2.759 3.776 6.464 1.00 0.00 N ATOM 571 CA PRO A 34 -4.024 3.872 5.720 1.00 0.00 C ATOM 572 C PRO A 34 -4.141 5.130 4.864 1.00 0.00 C ATOM 573 O PRO A 34 -4.314 6.216 5.409 1.00 0.00 O ATOM 574 CB PRO A 34 -5.075 3.859 6.855 1.00 0.00 C ATOM 575 CG PRO A 34 -4.384 4.534 8.054 1.00 0.00 C ATOM 576 CD PRO A 34 -2.894 4.214 7.852 1.00 0.00 C ATOM 0 HA PRO A 34 -4.135 3.068 4.993 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.975 4.400 6.564 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -5.379 2.841 7.098 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -4.564 5.609 8.065 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.752 4.140 9.001 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.277 5.091 8.046 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.566 3.435 8.540 1.00 0.00 H new ATOM 584 N PHE A 35 -4.099 5.009 3.507 1.00 0.00 N ATOM 585 CA PHE A 35 -4.327 6.187 2.646 1.00 0.00 C ATOM 586 C PHE A 35 -5.735 6.140 2.073 1.00 0.00 C ATOM 587 O PHE A 35 -6.429 5.122 2.122 1.00 0.00 O ATOM 588 CB PHE A 35 -3.211 6.525 1.572 1.00 0.00 C ATOM 589 CG PHE A 35 -3.281 5.848 0.211 1.00 0.00 C ATOM 590 CD1 PHE A 35 -3.049 4.469 0.107 1.00 0.00 C ATOM 591 CD2 PHE A 35 -3.633 6.559 -0.972 1.00 0.00 C ATOM 592 CE1 PHE A 35 -3.238 3.800 -1.102 1.00 0.00 C ATOM 593 CE2 PHE A 35 -3.833 5.871 -2.185 1.00 0.00 C ATOM 594 CZ PHE A 35 -3.681 4.486 -2.227 1.00 0.00 C ATOM 0 H PHE A 35 -3.916 4.138 3.008 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.233 7.049 3.306 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.226 7.602 1.407 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.244 6.283 2.013 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.719 3.917 0.975 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -3.747 7.632 -0.939 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.039 2.740 -1.165 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.103 6.414 -3.079 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.908 3.946 -3.134 1.00 0.00 H new ATOM 604 N LEU A 36 -6.184 7.256 1.459 1.00 0.00 N ATOM 605 CA LEU A 36 -7.447 7.352 0.749 1.00 0.00 C ATOM 606 C LEU A 36 -7.163 7.090 -0.716 1.00 0.00 C ATOM 607 O LEU A 36 -6.304 7.744 -1.291 1.00 0.00 O ATOM 608 CB LEU A 36 -8.077 8.767 0.892 1.00 0.00 C ATOM 609 CG LEU A 36 -8.706 9.052 2.268 1.00 0.00 C ATOM 610 CD1 LEU A 36 -9.073 10.536 2.366 1.00 0.00 C ATOM 611 CD2 LEU A 36 -9.951 8.189 2.537 1.00 0.00 C ATOM 0 H LEU A 36 -5.655 8.128 1.452 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.149 6.630 1.165 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.308 9.514 0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.842 8.889 0.125 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.966 8.794 3.025 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.518 10.737 3.340 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.175 11.142 2.246 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.787 10.787 1.582 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.355 8.430 3.520 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -10.705 8.390 1.776 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -9.676 7.135 2.506 1.00 0.00 H new ATOM 623 N PHE A 37 -7.853 6.119 -1.351 1.00 0.00 N ATOM 624 CA PHE A 37 -7.703 5.758 -2.762 1.00 0.00 C ATOM 625 C PHE A 37 -8.991 6.125 -3.513 1.00 0.00 C ATOM 626 O PHE A 37 -10.083 5.895 -2.992 1.00 0.00 O ATOM 627 CB PHE A 37 -7.271 4.254 -2.811 1.00 0.00 C ATOM 628 CG PHE A 37 -7.604 3.448 -4.052 1.00 0.00 C ATOM 629 CD1 PHE A 37 -6.847 3.477 -5.249 1.00 0.00 C ATOM 630 CD2 PHE A 37 -8.764 2.645 -3.999 1.00 0.00 C ATOM 631 CE1 PHE A 37 -7.215 2.653 -6.325 1.00 0.00 C ATOM 632 CE2 PHE A 37 -9.135 1.837 -5.075 1.00 0.00 C ATOM 633 CZ PHE A 37 -8.336 1.819 -6.228 1.00 0.00 C ATOM 0 H PHE A 37 -8.551 5.550 -0.872 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.923 6.315 -3.282 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.191 4.214 -2.669 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -7.724 3.751 -1.957 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.991 4.130 -5.334 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -9.376 2.656 -3.109 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.630 2.662 -7.233 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -10.028 1.232 -5.020 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.587 1.159 -7.045 1.00 0.00 H new ATOM 643 N SER A 38 -8.889 6.723 -4.742 1.00 0.00 N ATOM 644 CA SER A 38 -9.998 7.192 -5.577 1.00 0.00 C ATOM 645 C SER A 38 -10.575 6.189 -6.588 1.00 0.00 C ATOM 646 O SER A 38 -11.402 6.550 -7.423 1.00 0.00 O ATOM 647 CB SER A 38 -9.580 8.493 -6.323 1.00 0.00 C ATOM 648 OG SER A 38 -10.647 9.426 -6.487 1.00 0.00 O ATOM 0 H SER A 38 -7.983 6.889 -5.179 1.00 0.00 H new ATOM 0 HA SER A 38 -10.809 7.363 -4.869 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.770 8.973 -5.773 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.186 8.228 -7.304 1.00 0.00 H new ATOM 0 HG SER A 38 -10.986 9.693 -5.607 1.00 0.00 H new ATOM 654 N GLY A 39 -10.206 4.880 -6.548 1.00 0.00 N ATOM 655 CA GLY A 39 -10.897 3.823 -7.317 1.00 0.00 C ATOM 656 C GLY A 39 -10.370 3.445 -8.683 1.00 0.00 C ATOM 657 O GLY A 39 -10.235 2.266 -8.995 1.00 0.00 O ATOM 0 H GLY A 39 -9.428 4.536 -5.985 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.901 2.921 -6.705 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.936 4.131 -7.439 1.00 0.00 H new ATOM 661 N CYS A 40 -10.013 4.437 -9.526 1.00 0.00 N ATOM 662 CA CYS A 40 -9.401 4.246 -10.832 1.00 0.00 C ATOM 663 C CYS A 40 -8.100 5.042 -10.814 1.00 0.00 C ATOM 664 O CYS A 40 -8.027 6.078 -10.154 1.00 0.00 O ATOM 665 CB CYS A 40 -10.384 4.533 -12.031 1.00 0.00 C ATOM 666 SG CYS A 40 -10.523 6.212 -12.762 1.00 0.00 S ATOM 0 H CYS A 40 -10.153 5.421 -9.296 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.161 3.199 -11.019 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.108 3.855 -12.839 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.382 4.245 -11.701 1.00 0.00 H new ATOM 0 HG CYS A 40 -11.390 6.193 -13.730 1.00 0.00 H new ATOM 671 N GLY A 41 -7.026 4.562 -11.498 1.00 0.00 N ATOM 672 CA GLY A 41 -5.706 5.226 -11.556 1.00 0.00 C ATOM 673 C GLY A 41 -4.586 4.407 -10.957 1.00 0.00 C ATOM 674 O GLY A 41 -3.470 4.377 -11.480 1.00 0.00 O ATOM 0 H GLY A 41 -7.059 3.692 -12.029 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.466 5.447 -12.596 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -5.766 6.180 -11.033 1.00 0.00 H new ATOM 678 N GLY A 42 -4.857 3.739 -9.804 1.00 0.00 N ATOM 679 CA GLY A 42 -3.925 2.942 -8.990 1.00 0.00 C ATOM 680 C GLY A 42 -3.321 1.633 -9.489 1.00 0.00 C ATOM 681 O GLY A 42 -3.398 1.247 -10.654 1.00 0.00 O ATOM 0 H GLY A 42 -5.794 3.749 -9.400 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.090 3.596 -8.740 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.441 2.713 -8.058 1.00 0.00 H new ATOM 685 N ASN A 43 -2.634 0.936 -8.546 1.00 0.00 N ATOM 686 CA ASN A 43 -1.941 -0.338 -8.773 1.00 0.00 C ATOM 687 C ASN A 43 -2.424 -1.415 -7.793 1.00 0.00 C ATOM 688 O ASN A 43 -3.589 -1.803 -7.822 1.00 0.00 O ATOM 689 CB ASN A 43 -0.381 -0.177 -8.861 1.00 0.00 C ATOM 690 CG ASN A 43 0.265 0.582 -7.694 1.00 0.00 C ATOM 691 OD1 ASN A 43 0.531 0.015 -6.635 1.00 0.00 O ATOM 692 ND2 ASN A 43 0.547 1.893 -7.871 1.00 0.00 N ATOM 0 H ASN A 43 -2.551 1.263 -7.583 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.218 -0.699 -9.764 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.068 -1.169 -8.921 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.137 0.340 -9.789 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.986 2.426 -7.121 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.320 2.349 -8.755 1.00 0.00 H new ATOM 699 N ALA A 44 -1.554 -1.939 -6.882 1.00 0.00 N ATOM 700 CA ALA A 44 -1.935 -2.942 -5.886 1.00 0.00 C ATOM 701 C ALA A 44 -1.264 -2.712 -4.545 1.00 0.00 C ATOM 702 O ALA A 44 -1.261 -3.581 -3.681 1.00 0.00 O ATOM 703 CB ALA A 44 -1.785 -4.424 -6.320 1.00 0.00 C ATOM 0 H ALA A 44 -0.572 -1.667 -6.831 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.008 -2.783 -5.784 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.096 -5.076 -5.503 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -2.410 -4.613 -7.193 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.743 -4.627 -6.569 1.00 0.00 H new ATOM 709 N ASN A 45 -0.756 -1.470 -4.267 1.00 0.00 N ATOM 710 CA ASN A 45 -0.241 -1.123 -2.929 1.00 0.00 C ATOM 711 C ASN A 45 -1.405 -0.512 -2.081 1.00 0.00 C ATOM 712 O ASN A 45 -1.210 0.418 -1.310 1.00 0.00 O ATOM 713 CB ASN A 45 0.975 -0.122 -2.957 1.00 0.00 C ATOM 714 CG ASN A 45 1.709 0.039 -1.592 1.00 0.00 C ATOM 715 OD1 ASN A 45 1.581 -0.703 -0.626 1.00 0.00 O ATOM 716 ND2 ASN A 45 2.561 1.070 -1.443 1.00 0.00 N ATOM 0 H ASN A 45 -0.699 -0.714 -4.949 1.00 0.00 H new ATOM 0 HA ASN A 45 0.133 -2.044 -2.483 1.00 0.00 H new ATOM 0 HB2 ASN A 45 1.693 -0.462 -3.703 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.618 0.856 -3.281 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.057 1.198 -0.561 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.711 1.723 -2.212 1.00 0.00 H new ATOM 723 N ARG A 46 -2.657 -1.022 -2.239 1.00 0.00 N ATOM 724 CA ARG A 46 -3.885 -0.592 -1.587 1.00 0.00 C ATOM 725 C ARG A 46 -4.617 -1.851 -1.211 1.00 0.00 C ATOM 726 O ARG A 46 -5.241 -2.556 -2.001 1.00 0.00 O ATOM 727 CB ARG A 46 -4.771 0.423 -2.365 1.00 0.00 C ATOM 728 CG ARG A 46 -5.236 0.043 -3.784 1.00 0.00 C ATOM 729 CD ARG A 46 -4.207 0.149 -4.917 1.00 0.00 C ATOM 730 NE ARG A 46 -3.877 1.607 -5.113 1.00 0.00 N ATOM 731 CZ ARG A 46 -2.678 2.132 -5.404 1.00 0.00 C ATOM 732 NH1 ARG A 46 -1.505 1.556 -5.240 1.00 0.00 N ATOM 733 NH2 ARG A 46 -2.574 3.354 -5.885 1.00 0.00 N ATOM 0 H ARG A 46 -2.826 -1.801 -2.876 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.620 0.007 -0.716 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.659 0.619 -1.764 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.220 1.361 -2.435 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.600 -0.984 -3.755 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.086 0.676 -4.041 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.308 -0.415 -4.669 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.608 -0.278 -5.836 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.650 2.265 -5.013 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -1.449 0.613 -4.855 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -0.652 2.053 -5.498 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -3.412 3.914 -6.041 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.655 3.740 -6.102 1.00 0.00 H new ATOM 747 N PHE A 47 -4.408 -2.180 0.063 1.00 0.00 N ATOM 748 CA PHE A 47 -4.768 -3.422 0.718 1.00 0.00 C ATOM 749 C PHE A 47 -6.112 -3.328 1.406 1.00 0.00 C ATOM 750 O PHE A 47 -6.517 -2.236 1.818 1.00 0.00 O ATOM 751 CB PHE A 47 -3.649 -3.706 1.764 1.00 0.00 C ATOM 752 CG PHE A 47 -2.275 -3.712 1.103 1.00 0.00 C ATOM 753 CD1 PHE A 47 -1.985 -4.496 -0.040 1.00 0.00 C ATOM 754 CD2 PHE A 47 -1.257 -2.852 1.571 1.00 0.00 C ATOM 755 CE1 PHE A 47 -0.743 -4.396 -0.690 1.00 0.00 C ATOM 756 CE2 PHE A 47 -0.017 -2.777 0.930 1.00 0.00 C ATOM 757 CZ PHE A 47 0.242 -3.543 -0.201 1.00 0.00 C ATOM 0 H PHE A 47 -3.949 -1.534 0.705 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.853 -4.224 -0.016 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.677 -2.948 2.547 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.830 -4.668 2.244 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.729 -5.181 -0.418 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.440 -2.240 2.442 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -0.552 -4.985 -1.575 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.746 -2.118 1.317 1.00 0.00 H new ATOM 0 HZ PHE A 47 1.200 -3.477 -0.696 1.00 0.00 H new ATOM 767 N GLN A 48 -6.825 -4.494 1.565 1.00 0.00 N ATOM 768 CA GLN A 48 -8.151 -4.615 2.203 1.00 0.00 C ATOM 769 C GLN A 48 -8.161 -4.366 3.710 1.00 0.00 C ATOM 770 O GLN A 48 -9.010 -3.661 4.248 1.00 0.00 O ATOM 771 CB GLN A 48 -8.913 -5.926 1.749 1.00 0.00 C ATOM 772 CG GLN A 48 -9.194 -7.147 2.703 1.00 0.00 C ATOM 773 CD GLN A 48 -7.995 -8.041 3.095 1.00 0.00 C ATOM 774 OE1 GLN A 48 -7.053 -7.658 3.775 1.00 0.00 O ATOM 775 NE2 GLN A 48 -7.995 -9.334 2.725 1.00 0.00 N ATOM 0 H GLN A 48 -6.468 -5.391 1.238 1.00 0.00 H new ATOM 0 HA GLN A 48 -8.738 -3.780 1.820 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -9.883 -5.601 1.373 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -8.359 -6.323 0.899 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -9.639 -6.761 3.620 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -9.943 -7.780 2.227 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.758 -9.702 2.157 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.232 -9.947 3.012 1.00 0.00 H new ATOM 784 N THR A 49 -7.156 -4.940 4.406 1.00 0.00 N ATOM 785 CA THR A 49 -6.880 -4.836 5.828 1.00 0.00 C ATOM 786 C THR A 49 -5.378 -4.668 5.935 1.00 0.00 C ATOM 787 O THR A 49 -4.635 -5.014 5.014 1.00 0.00 O ATOM 788 CB THR A 49 -7.340 -6.037 6.692 1.00 0.00 C ATOM 789 OG1 THR A 49 -6.772 -7.297 6.329 1.00 0.00 O ATOM 790 CG2 THR A 49 -8.866 -6.167 6.609 1.00 0.00 C ATOM 0 H THR A 49 -6.471 -5.532 3.937 1.00 0.00 H new ATOM 0 HA THR A 49 -7.453 -3.999 6.227 1.00 0.00 H new ATOM 0 HB THR A 49 -6.990 -5.814 7.700 1.00 0.00 H new ATOM 0 HG1 THR A 49 -6.614 -7.318 5.362 1.00 0.00 H new ATOM 0 HG21 THR A 49 -9.193 -7.011 7.216 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.330 -5.253 6.979 1.00 0.00 H new ATOM 0 HG23 THR A 49 -9.161 -6.329 5.572 1.00 0.00 H new ATOM 798 N ILE A 50 -4.889 -4.183 7.108 1.00 0.00 N ATOM 799 CA ILE A 50 -3.486 -3.965 7.469 1.00 0.00 C ATOM 800 C ILE A 50 -2.608 -5.230 7.602 1.00 0.00 C ATOM 801 O ILE A 50 -1.379 -5.161 7.623 1.00 0.00 O ATOM 802 CB ILE A 50 -3.449 -3.043 8.688 1.00 0.00 C ATOM 803 CG1 ILE A 50 -2.041 -2.474 8.990 1.00 0.00 C ATOM 804 CG2 ILE A 50 -4.147 -3.691 9.919 1.00 0.00 C ATOM 805 CD1 ILE A 50 -2.063 -1.212 9.857 1.00 0.00 C ATOM 0 H ILE A 50 -5.517 -3.921 7.868 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.000 -3.481 6.622 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.039 -2.162 8.433 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.449 -3.239 9.492 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.539 -2.249 8.049 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -4.101 -3.006 10.766 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.189 -3.900 9.678 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -3.641 -4.621 10.177 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.042 -0.870 10.028 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -2.627 -0.431 9.348 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.535 -1.436 10.814 1.00 0.00 H new ATOM 817 N GLY A 51 -3.239 -6.443 7.607 1.00 0.00 N ATOM 818 CA GLY A 51 -2.573 -7.751 7.607 1.00 0.00 C ATOM 819 C GLY A 51 -2.309 -8.313 6.230 1.00 0.00 C ATOM 820 O GLY A 51 -1.585 -9.289 6.083 1.00 0.00 O ATOM 0 H GLY A 51 -4.256 -6.522 7.611 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.626 -7.663 8.139 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.187 -8.459 8.164 1.00 0.00 H new ATOM 824 N GLU A 52 -2.860 -7.681 5.162 1.00 0.00 N ATOM 825 CA GLU A 52 -2.653 -8.053 3.755 1.00 0.00 C ATOM 826 C GLU A 52 -1.495 -7.286 3.113 1.00 0.00 C ATOM 827 O GLU A 52 -0.965 -7.647 2.063 1.00 0.00 O ATOM 828 CB GLU A 52 -3.985 -7.865 2.980 1.00 0.00 C ATOM 829 CG GLU A 52 -3.953 -7.889 1.428 1.00 0.00 C ATOM 830 CD GLU A 52 -5.339 -8.186 0.871 1.00 0.00 C ATOM 831 OE1 GLU A 52 -5.705 -9.388 0.793 1.00 0.00 O ATOM 832 OE2 GLU A 52 -6.035 -7.199 0.509 1.00 0.00 O ATOM 0 H GLU A 52 -3.477 -6.876 5.269 1.00 0.00 H new ATOM 0 HA GLU A 52 -2.363 -9.103 3.709 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.672 -8.645 3.309 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.415 -6.912 3.287 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.601 -6.929 1.051 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -3.247 -8.645 1.084 1.00 0.00 H new ATOM 839 N CYS A 53 -1.041 -6.202 3.800 1.00 0.00 N ATOM 840 CA CYS A 53 0.042 -5.277 3.457 1.00 0.00 C ATOM 841 C CYS A 53 1.448 -5.907 3.425 1.00 0.00 C ATOM 842 O CYS A 53 2.296 -5.680 2.562 1.00 0.00 O ATOM 843 CB CYS A 53 -0.032 -4.166 4.553 1.00 0.00 C ATOM 844 SG CYS A 53 1.040 -2.736 4.323 1.00 0.00 S ATOM 0 H CYS A 53 -1.473 -5.942 4.687 1.00 0.00 H new ATOM 0 HA CYS A 53 -0.098 -4.911 2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.062 -3.814 4.613 1.00 0.00 H new ATOM 0 HB3 CYS A 53 0.206 -4.620 5.515 1.00 0.00 H new ATOM 849 N ARG A 54 1.620 -6.755 4.445 1.00 0.00 N ATOM 850 CA ARG A 54 2.711 -7.622 4.877 1.00 0.00 C ATOM 851 C ARG A 54 2.970 -8.853 4.002 1.00 0.00 C ATOM 852 O ARG A 54 4.070 -9.402 3.990 1.00 0.00 O ATOM 853 CB ARG A 54 2.271 -8.062 6.290 1.00 0.00 C ATOM 854 CG ARG A 54 2.459 -6.965 7.352 1.00 0.00 C ATOM 855 CD ARG A 54 1.452 -7.010 8.502 1.00 0.00 C ATOM 856 NE ARG A 54 1.156 -8.453 8.859 1.00 0.00 N ATOM 857 CZ ARG A 54 0.514 -8.840 9.963 1.00 0.00 C ATOM 858 NH1 ARG A 54 0.016 -8.008 10.865 1.00 0.00 N ATOM 859 NH2 ARG A 54 0.344 -10.134 10.166 1.00 0.00 N ATOM 0 H ARG A 54 0.847 -6.861 5.102 1.00 0.00 H new ATOM 0 HA ARG A 54 3.656 -7.081 4.824 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.222 -8.355 6.262 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.841 -8.944 6.583 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.465 -7.046 7.764 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.391 -5.992 6.866 1.00 0.00 H new ATOM 0 HD2 ARG A 54 1.851 -6.484 9.369 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.533 -6.499 8.215 1.00 0.00 H new ATOM 0 HE ARG A 54 1.469 -9.177 8.212 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.112 -7.001 10.738 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -0.464 -8.375 11.687 1.00 0.00 H new ATOM 0 HH21 ARG A 54 0.700 -10.808 9.488 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.143 -10.460 11.001 1.00 0.00 H new ATOM 873 N LYS A 55 1.970 -9.306 3.200 1.00 0.00 N ATOM 874 CA LYS A 55 2.060 -10.485 2.327 1.00 0.00 C ATOM 875 C LYS A 55 2.728 -10.210 0.974 1.00 0.00 C ATOM 876 O LYS A 55 3.220 -11.122 0.319 1.00 0.00 O ATOM 877 CB LYS A 55 0.667 -11.163 2.125 1.00 0.00 C ATOM 878 CG LYS A 55 0.087 -11.821 3.399 1.00 0.00 C ATOM 879 CD LYS A 55 -1.157 -12.697 3.170 1.00 0.00 C ATOM 880 CE LYS A 55 -2.325 -12.000 2.455 1.00 0.00 C ATOM 881 NZ LYS A 55 -3.556 -12.834 2.456 1.00 0.00 N ATOM 0 H LYS A 55 1.062 -8.844 3.149 1.00 0.00 H new ATOM 0 HA LYS A 55 2.715 -11.178 2.855 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.039 -10.415 1.763 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.755 -11.921 1.347 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.863 -12.432 3.860 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.166 -11.036 4.112 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.864 -13.570 2.587 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.508 -13.061 4.136 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.532 -11.047 2.943 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.039 -11.776 1.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.319 -12.327 1.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.367 -13.733 1.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.844 -13.026 3.437 1.00 0.00 H new ATOM 895 N LYS A 56 2.795 -8.926 0.527 1.00 0.00 N ATOM 896 CA LYS A 56 3.488 -8.453 -0.667 1.00 0.00 C ATOM 897 C LYS A 56 4.834 -7.838 -0.269 1.00 0.00 C ATOM 898 O LYS A 56 5.793 -7.837 -1.043 1.00 0.00 O ATOM 899 CB LYS A 56 2.609 -7.411 -1.442 1.00 0.00 C ATOM 900 CG LYS A 56 1.792 -8.080 -2.551 1.00 0.00 C ATOM 901 CD LYS A 56 0.806 -7.159 -3.326 1.00 0.00 C ATOM 902 CE LYS A 56 -0.650 -7.332 -2.817 1.00 0.00 C ATOM 903 NZ LYS A 56 -1.185 -8.663 -3.194 1.00 0.00 N ATOM 0 H LYS A 56 2.337 -8.165 1.029 1.00 0.00 H new ATOM 0 HA LYS A 56 3.667 -9.298 -1.332 1.00 0.00 H new ATOM 0 HB2 LYS A 56 1.937 -6.911 -0.745 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.250 -6.643 -1.874 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.484 -8.522 -3.268 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.223 -8.899 -2.111 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.112 -6.119 -3.212 1.00 0.00 H new ATOM 0 HD3 LYS A 56 0.851 -7.390 -4.390 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.677 -7.218 -1.733 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.282 -6.549 -3.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.225 -8.633 -3.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -0.849 -8.915 -4.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.857 -9.375 -2.511 1.00 0.00 H new ATOM 917 N CYS A 57 4.898 -7.260 0.959 1.00 0.00 N ATOM 918 CA CYS A 57 6.038 -6.493 1.450 1.00 0.00 C ATOM 919 C CYS A 57 6.708 -6.891 2.749 1.00 0.00 C ATOM 920 O CYS A 57 7.552 -6.123 3.194 1.00 0.00 O ATOM 921 CB CYS A 57 5.605 -5.034 1.669 1.00 0.00 C ATOM 922 SG CYS A 57 5.293 -4.282 0.098 1.00 0.00 S ATOM 0 H CYS A 57 4.138 -7.324 1.636 1.00 0.00 H new ATOM 0 HA CYS A 57 6.771 -6.683 0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.709 -4.996 2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.383 -4.486 2.200 1.00 0.00 H new ATOM 927 N LEU A 58 6.467 -8.034 3.429 1.00 0.00 N ATOM 928 CA LEU A 58 7.369 -8.384 4.540 1.00 0.00 C ATOM 929 C LEU A 58 7.852 -9.825 4.484 1.00 0.00 C ATOM 930 O LEU A 58 8.741 -10.195 5.246 1.00 0.00 O ATOM 931 CB LEU A 58 6.873 -7.985 5.963 1.00 0.00 C ATOM 932 CG LEU A 58 7.226 -6.546 6.378 1.00 0.00 C ATOM 933 CD1 LEU A 58 6.616 -6.198 7.750 1.00 0.00 C ATOM 934 CD2 LEU A 58 8.738 -6.244 6.414 1.00 0.00 C ATOM 0 H LEU A 58 5.708 -8.689 3.244 1.00 0.00 H new ATOM 0 HA LEU A 58 8.234 -7.743 4.368 1.00 0.00 H new ATOM 0 HB2 LEU A 58 5.791 -8.107 6.005 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.300 -8.675 6.690 1.00 0.00 H new ATOM 0 HG LEU A 58 6.794 -5.922 5.596 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.882 -5.175 8.018 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.531 -6.290 7.700 1.00 0.00 H new ATOM 0 HD13 LEU A 58 7.003 -6.883 8.505 1.00 0.00 H new ATOM 0 HD21 LEU A 58 8.895 -5.209 6.716 1.00 0.00 H new ATOM 0 HD22 LEU A 58 9.225 -6.908 7.128 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.164 -6.402 5.423 1.00 0.00 H new ATOM 946 N GLY A 59 7.259 -10.687 3.607 1.00 0.00 N ATOM 947 CA GLY A 59 7.452 -12.133 3.475 1.00 0.00 C ATOM 948 C GLY A 59 6.874 -12.918 4.614 1.00 0.00 C ATOM 949 O GLY A 59 7.560 -13.712 5.248 1.00 0.00 O ATOM 0 H GLY A 59 6.581 -10.344 2.926 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.996 -12.469 2.544 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.519 -12.344 3.402 1.00 0.00 H new ATOM 953 N LYS A 60 5.592 -12.663 4.906 1.00 0.00 N ATOM 954 CA LYS A 60 4.883 -13.228 6.017 1.00 0.00 C ATOM 955 C LYS A 60 3.437 -13.401 5.519 1.00 0.00 C ATOM 956 O LYS A 60 2.690 -12.386 5.457 1.00 0.00 O ATOM 957 CB LYS A 60 4.980 -12.299 7.276 1.00 0.00 C ATOM 958 CG LYS A 60 4.924 -10.775 7.005 1.00 0.00 C ATOM 959 CD LYS A 60 4.850 -9.930 8.285 1.00 0.00 C ATOM 960 CE LYS A 60 6.109 -9.938 9.152 1.00 0.00 C ATOM 961 NZ LYS A 60 5.918 -9.054 10.328 1.00 0.00 N ATOM 962 OXT LYS A 60 3.103 -14.552 5.122 1.00 0.00 O ATOM 0 H LYS A 60 5.018 -12.034 4.345 1.00 0.00 H new ATOM 0 HA LYS A 60 5.301 -14.182 6.339 1.00 0.00 H new ATOM 0 HB2 LYS A 60 4.168 -12.557 7.956 1.00 0.00 H new ATOM 0 HB3 LYS A 60 5.912 -12.521 7.795 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.806 -10.482 6.436 1.00 0.00 H new ATOM 0 HG3 LYS A 60 4.056 -10.556 6.383 1.00 0.00 H new ATOM 0 HD2 LYS A 60 4.628 -8.900 8.007 1.00 0.00 H new ATOM 0 HD3 LYS A 60 4.013 -10.285 8.886 1.00 0.00 H new ATOM 0 HE2 LYS A 60 6.328 -10.954 9.481 1.00 0.00 H new ATOM 0 HE3 LYS A 60 6.965 -9.601 8.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 6.778 -9.064 10.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 5.730 -8.083 10.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 5.112 -9.394 10.891 1.00 0.00 H new