USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 280 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 23 ASN : amide:sc= 0.378 K(o=0.84,f=-9.6!) USER MOD Set 1.2: A 28 SER OG : rot -170:sc= 0.461 USER MOD Set 2.1: A 2 SER OG : rot 126:sc= 1.19 USER MOD Set 2.2: A 21 TYR OH : rot 180:sc= -0.188 USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0714 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc=-0.00791 K(o=-0.0079,f=-0.67) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.112 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= 0.819 K(o=0.82,f=-3.7!) USER MOD Single : A 25 ASN : amide:sc= -0.0542 X(o=-0.054,f=-0.36) USER MOD Single : A 26 ASN : amide:sc= -0.0645 X(o=-0.064,f=-0.43) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.069 USER MOD Single : A 30 GLN : amide:sc= -0.884 K(o=-0.88,f=-0.17) USER MOD Single : A 32 HIS : no HD1:sc= -0.0708 X(o=-0.071,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0637 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.158 -0.669 -15.463 1.00 0.00 N ATOM 2 CA GLY A 1 -10.164 -0.938 -14.007 1.00 0.00 C ATOM 3 C GLY A 1 -8.902 -1.649 -13.572 1.00 0.00 C ATOM 4 O GLY A 1 -7.878 -1.573 -14.254 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.441 0.317 -15.635 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.202 -0.826 -15.841 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.827 -1.309 -15.937 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.260 0.001 -13.462 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.032 -1.545 -13.751 1.00 0.00 H new ATOM 10 N SER A 2 -8.964 -2.332 -12.440 1.00 0.00 N ATOM 11 CA SER A 2 -7.823 -3.081 -11.943 1.00 0.00 C ATOM 12 C SER A 2 -7.967 -4.561 -12.296 1.00 0.00 C ATOM 13 O SER A 2 -9.053 -5.132 -12.166 1.00 0.00 O ATOM 14 CB SER A 2 -7.693 -2.908 -10.425 1.00 0.00 C ATOM 15 OG SER A 2 -8.257 -1.676 -9.995 1.00 0.00 O ATOM 0 H SER A 2 -9.793 -2.383 -11.848 1.00 0.00 H new ATOM 0 HA SER A 2 -6.920 -2.695 -12.416 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.191 -3.735 -9.919 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.641 -2.948 -10.141 1.00 0.00 H new ATOM 0 HG SER A 2 -8.920 -1.847 -9.293 1.00 0.00 H new ATOM 21 N PRO A 3 -6.882 -5.189 -12.779 1.00 0.00 N ATOM 22 CA PRO A 3 -6.866 -6.623 -13.102 1.00 0.00 C ATOM 23 C PRO A 3 -7.276 -7.484 -11.908 1.00 0.00 C ATOM 24 O PRO A 3 -7.179 -7.041 -10.761 1.00 0.00 O ATOM 25 CB PRO A 3 -5.405 -6.885 -13.481 1.00 0.00 C ATOM 26 CG PRO A 3 -4.885 -5.561 -13.919 1.00 0.00 C ATOM 27 CD PRO A 3 -5.586 -4.548 -13.061 1.00 0.00 C ATOM 0 HA PRO A 3 -7.573 -6.876 -13.892 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -4.839 -7.272 -12.633 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -5.329 -7.624 -14.279 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -3.804 -5.502 -13.791 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -5.090 -5.389 -14.976 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -5.031 -4.341 -12.146 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -5.711 -3.597 -13.580 1.00 0.00 H new ATOM 35 N PRO A 4 -7.744 -8.721 -12.169 1.00 0.00 N ATOM 36 CA PRO A 4 -8.212 -9.646 -11.132 1.00 0.00 C ATOM 37 C PRO A 4 -7.255 -9.743 -9.948 1.00 0.00 C ATOM 38 O PRO A 4 -6.053 -9.964 -10.118 1.00 0.00 O ATOM 39 CB PRO A 4 -8.303 -10.999 -11.854 1.00 0.00 C ATOM 40 CG PRO A 4 -7.703 -10.783 -13.205 1.00 0.00 C ATOM 41 CD PRO A 4 -7.860 -9.322 -13.502 1.00 0.00 C ATOM 0 HA PRO A 4 -9.157 -9.312 -10.705 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.763 -11.771 -11.306 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.338 -11.330 -11.935 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.652 -11.072 -13.215 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.208 -11.390 -13.957 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.088 -8.959 -14.181 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.822 -9.102 -13.966 1.00 0.00 H new ATOM 49 N LEU A 5 -7.801 -9.573 -8.757 1.00 0.00 N ATOM 50 CA LEU A 5 -7.015 -9.595 -7.538 1.00 0.00 C ATOM 51 C LEU A 5 -7.119 -10.964 -6.872 1.00 0.00 C ATOM 52 O LEU A 5 -8.205 -11.540 -6.796 1.00 0.00 O ATOM 53 CB LEU A 5 -7.511 -8.505 -6.583 1.00 0.00 C ATOM 54 CG LEU A 5 -6.447 -7.519 -6.093 1.00 0.00 C ATOM 55 CD1 LEU A 5 -5.601 -7.006 -7.247 1.00 0.00 C ATOM 56 CD2 LEU A 5 -7.101 -6.357 -5.365 1.00 0.00 C ATOM 0 H LEU A 5 -8.798 -9.416 -8.609 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.970 -9.404 -7.784 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.300 -7.942 -7.082 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.962 -8.986 -5.715 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.791 -8.048 -5.401 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.854 -6.308 -6.869 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.101 -7.844 -7.732 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.240 -6.497 -7.969 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.333 -5.664 -5.022 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.781 -5.840 -6.042 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.659 -6.733 -4.508 1.00 0.00 H new ATOM 68 N PRO A 6 -5.991 -11.514 -6.396 1.00 0.00 N ATOM 69 CA PRO A 6 -5.980 -12.793 -5.679 1.00 0.00 C ATOM 70 C PRO A 6 -6.789 -12.721 -4.384 1.00 0.00 C ATOM 71 O PRO A 6 -6.886 -11.657 -3.768 1.00 0.00 O ATOM 72 CB PRO A 6 -4.496 -13.032 -5.377 1.00 0.00 C ATOM 73 CG PRO A 6 -3.755 -12.133 -6.310 1.00 0.00 C ATOM 74 CD PRO A 6 -4.643 -10.941 -6.519 1.00 0.00 C ATOM 0 HA PRO A 6 -6.433 -13.595 -6.262 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.263 -12.799 -4.338 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.225 -14.075 -5.538 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.795 -11.836 -5.888 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.546 -12.636 -7.254 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.463 -10.167 -5.773 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.485 -10.485 -7.496 1.00 0.00 H new ATOM 82 N PRO A 7 -7.378 -13.851 -3.959 1.00 0.00 N ATOM 83 CA PRO A 7 -8.246 -13.906 -2.775 1.00 0.00 C ATOM 84 C PRO A 7 -7.546 -13.411 -1.513 1.00 0.00 C ATOM 85 O PRO A 7 -6.662 -14.078 -0.971 1.00 0.00 O ATOM 86 CB PRO A 7 -8.597 -15.394 -2.653 1.00 0.00 C ATOM 87 CG PRO A 7 -8.383 -15.949 -4.018 1.00 0.00 C ATOM 88 CD PRO A 7 -7.240 -15.169 -4.597 1.00 0.00 C ATOM 0 HA PRO A 7 -9.117 -13.260 -2.882 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.962 -15.891 -1.920 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.628 -15.532 -2.327 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.150 -17.013 -3.976 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.279 -15.843 -4.629 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.280 -15.630 -4.366 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.308 -15.100 -5.683 1.00 0.00 H new ATOM 96 N GLY A 8 -7.934 -12.230 -1.064 1.00 0.00 N ATOM 97 CA GLY A 8 -7.348 -11.657 0.126 1.00 0.00 C ATOM 98 C GLY A 8 -6.861 -10.249 -0.114 1.00 0.00 C ATOM 99 O GLY A 8 -6.686 -9.477 0.824 1.00 0.00 O ATOM 0 H GLY A 8 -8.650 -11.654 -1.507 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.084 -11.655 0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.516 -12.278 0.457 1.00 0.00 H new ATOM 103 N TRP A 9 -6.650 -9.911 -1.373 1.00 0.00 N ATOM 104 CA TRP A 9 -6.191 -8.580 -1.735 1.00 0.00 C ATOM 105 C TRP A 9 -7.372 -7.626 -1.859 1.00 0.00 C ATOM 106 O TRP A 9 -8.391 -7.965 -2.462 1.00 0.00 O ATOM 107 CB TRP A 9 -5.418 -8.625 -3.052 1.00 0.00 C ATOM 108 CG TRP A 9 -4.103 -9.334 -2.953 1.00 0.00 C ATOM 109 CD1 TRP A 9 -3.882 -10.674 -3.075 1.00 0.00 C ATOM 110 CD2 TRP A 9 -2.828 -8.736 -2.709 1.00 0.00 C ATOM 111 NE1 TRP A 9 -2.543 -10.946 -2.938 1.00 0.00 N ATOM 112 CE2 TRP A 9 -1.875 -9.772 -2.704 1.00 0.00 C ATOM 113 CE3 TRP A 9 -2.398 -7.425 -2.498 1.00 0.00 C ATOM 114 CZ2 TRP A 9 -0.519 -9.534 -2.494 1.00 0.00 C ATOM 115 CZ3 TRP A 9 -1.055 -7.192 -2.288 1.00 0.00 C ATOM 116 CH2 TRP A 9 -0.128 -8.240 -2.288 1.00 0.00 C ATOM 0 H TRP A 9 -6.789 -10.540 -2.164 1.00 0.00 H new ATOM 0 HA TRP A 9 -5.528 -8.219 -0.948 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -6.031 -9.118 -3.806 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -5.246 -7.606 -3.397 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.648 -11.414 -3.253 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.116 -11.870 -3.000 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -3.104 -6.608 -2.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.198 -10.342 -2.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.712 -6.182 -2.120 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.917 -8.023 -2.122 1.00 0.00 H new ATOM 127 N GLU A 10 -7.231 -6.445 -1.279 1.00 0.00 N ATOM 128 CA GLU A 10 -8.287 -5.445 -1.301 1.00 0.00 C ATOM 129 C GLU A 10 -7.760 -4.124 -1.863 1.00 0.00 C ATOM 130 O GLU A 10 -6.635 -3.723 -1.571 1.00 0.00 O ATOM 131 CB GLU A 10 -8.832 -5.253 0.120 1.00 0.00 C ATOM 132 CG GLU A 10 -10.018 -4.308 0.218 1.00 0.00 C ATOM 133 CD GLU A 10 -9.964 -3.431 1.456 1.00 0.00 C ATOM 134 OE1 GLU A 10 -9.245 -3.790 2.415 1.00 0.00 O ATOM 135 OE2 GLU A 10 -10.647 -2.384 1.479 1.00 0.00 O ATOM 0 H GLU A 10 -6.388 -6.154 -0.783 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.095 -5.785 -1.949 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.124 -6.225 0.518 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.030 -4.877 0.755 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.049 -3.676 -0.670 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.941 -4.888 0.228 1.00 0.00 H new ATOM 142 N GLU A 11 -8.562 -3.468 -2.692 1.00 0.00 N ATOM 143 CA GLU A 11 -8.186 -2.177 -3.252 1.00 0.00 C ATOM 144 C GLU A 11 -8.450 -1.066 -2.241 1.00 0.00 C ATOM 145 O GLU A 11 -9.600 -0.806 -1.879 1.00 0.00 O ATOM 146 CB GLU A 11 -8.969 -1.908 -4.537 1.00 0.00 C ATOM 147 CG GLU A 11 -8.192 -1.109 -5.567 1.00 0.00 C ATOM 148 CD GLU A 11 -8.959 -0.923 -6.858 1.00 0.00 C ATOM 149 OE1 GLU A 11 -9.185 -1.920 -7.572 1.00 0.00 O ATOM 150 OE2 GLU A 11 -9.343 0.225 -7.169 1.00 0.00 O ATOM 0 H GLU A 11 -9.476 -3.808 -2.991 1.00 0.00 H new ATOM 0 HA GLU A 11 -7.121 -2.197 -3.485 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.267 -2.860 -4.977 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.885 -1.371 -4.289 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.944 -0.132 -5.152 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.250 -1.614 -5.778 1.00 0.00 H new ATOM 157 N LYS A 12 -7.391 -0.409 -1.797 1.00 0.00 N ATOM 158 CA LYS A 12 -7.504 0.624 -0.780 1.00 0.00 C ATOM 159 C LYS A 12 -6.772 1.886 -1.206 1.00 0.00 C ATOM 160 O LYS A 12 -5.950 1.855 -2.113 1.00 0.00 O ATOM 161 CB LYS A 12 -6.924 0.120 0.541 1.00 0.00 C ATOM 162 CG LYS A 12 -7.942 0.051 1.660 1.00 0.00 C ATOM 163 CD LYS A 12 -7.406 -0.709 2.862 1.00 0.00 C ATOM 164 CE LYS A 12 -7.274 0.191 4.080 1.00 0.00 C ATOM 165 NZ LYS A 12 -8.359 -0.047 5.068 1.00 0.00 N ATOM 0 H LYS A 12 -6.440 -0.573 -2.126 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.560 0.860 -0.650 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.497 -0.871 0.387 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.107 0.775 0.844 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.219 1.061 1.962 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.849 -0.434 1.298 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.072 -1.540 3.094 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.434 -1.137 2.618 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.308 0.020 4.554 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.294 1.234 3.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.232 0.587 5.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.280 0.141 4.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.325 -1.035 5.390 1.00 0.00 H new ATOM 179 N VAL A 13 -7.081 2.991 -0.558 1.00 0.00 N ATOM 180 CA VAL A 13 -6.350 4.227 -0.777 1.00 0.00 C ATOM 181 C VAL A 13 -5.742 4.700 0.539 1.00 0.00 C ATOM 182 O VAL A 13 -6.389 4.647 1.589 1.00 0.00 O ATOM 183 CB VAL A 13 -7.248 5.323 -1.410 1.00 0.00 C ATOM 184 CG1 VAL A 13 -7.024 6.685 -0.774 1.00 0.00 C ATOM 185 CG2 VAL A 13 -6.993 5.409 -2.902 1.00 0.00 C ATOM 0 H VAL A 13 -7.834 3.060 0.126 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.548 4.033 -1.489 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.284 5.037 -1.227 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.674 7.420 -1.249 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.254 6.632 0.290 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.983 6.982 -0.906 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.628 6.181 -3.336 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.947 5.659 -3.079 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.220 4.449 -3.366 1.00 0.00 H new ATOM 195 N ASP A 14 -4.493 5.134 0.477 1.00 0.00 N ATOM 196 CA ASP A 14 -3.758 5.553 1.667 1.00 0.00 C ATOM 197 C ASP A 14 -4.141 6.975 2.088 1.00 0.00 C ATOM 198 O ASP A 14 -5.067 7.571 1.534 1.00 0.00 O ATOM 199 CB ASP A 14 -2.248 5.461 1.411 1.00 0.00 C ATOM 200 CG ASP A 14 -1.668 6.738 0.830 1.00 0.00 C ATOM 201 OD1 ASP A 14 -2.030 7.095 -0.308 1.00 0.00 O ATOM 202 OD2 ASP A 14 -0.865 7.397 1.522 1.00 0.00 O ATOM 0 H ASP A 14 -3.961 5.207 -0.390 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.024 4.882 2.483 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.739 5.230 2.347 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.050 4.635 0.728 1.00 0.00 H new ATOM 207 N ASN A 15 -3.421 7.509 3.070 1.00 0.00 N ATOM 208 CA ASN A 15 -3.670 8.854 3.582 1.00 0.00 C ATOM 209 C ASN A 15 -3.453 9.912 2.500 1.00 0.00 C ATOM 210 O ASN A 15 -4.129 10.943 2.481 1.00 0.00 O ATOM 211 CB ASN A 15 -2.749 9.137 4.768 1.00 0.00 C ATOM 212 CG ASN A 15 -3.206 10.320 5.602 1.00 0.00 C ATOM 213 OD1 ASN A 15 -4.401 10.522 5.817 1.00 0.00 O ATOM 214 ND2 ASN A 15 -2.259 11.108 6.087 1.00 0.00 N ATOM 0 H ASN A 15 -2.651 7.025 3.532 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.711 8.904 3.903 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.697 8.251 5.401 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -1.740 9.326 4.401 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -2.510 11.914 6.660 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.279 10.909 5.888 1.00 0.00 H new ATOM 221 N LEU A 16 -2.514 9.649 1.597 1.00 0.00 N ATOM 222 CA LEU A 16 -2.223 10.566 0.501 1.00 0.00 C ATOM 223 C LEU A 16 -3.265 10.439 -0.610 1.00 0.00 C ATOM 224 O LEU A 16 -3.840 11.437 -1.045 1.00 0.00 O ATOM 225 CB LEU A 16 -0.825 10.298 -0.063 1.00 0.00 C ATOM 226 CG LEU A 16 0.147 11.482 -0.015 1.00 0.00 C ATOM 227 CD1 LEU A 16 -0.562 12.787 -0.343 1.00 0.00 C ATOM 228 CD2 LEU A 16 0.817 11.559 1.348 1.00 0.00 C ATOM 0 H LEU A 16 -1.940 8.806 1.603 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.259 11.582 0.895 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.384 9.467 0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.927 9.976 -1.099 1.00 0.00 H new ATOM 0 HG LEU A 16 0.916 11.323 -0.771 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.152 13.609 -0.301 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.989 12.727 -1.344 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.358 12.961 0.381 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.505 12.404 1.368 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.058 11.690 2.120 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.369 10.638 1.535 1.00 0.00 H new ATOM 240 N GLY A 17 -3.504 9.214 -1.064 1.00 0.00 N ATOM 241 CA GLY A 17 -4.466 8.996 -2.126 1.00 0.00 C ATOM 242 C GLY A 17 -3.961 8.021 -3.172 1.00 0.00 C ATOM 243 O GLY A 17 -4.414 8.038 -4.316 1.00 0.00 O ATOM 0 H GLY A 17 -3.049 8.370 -0.716 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.395 8.618 -1.699 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.699 9.948 -2.603 1.00 0.00 H new ATOM 247 N ARG A 18 -3.018 7.174 -2.788 1.00 0.00 N ATOM 248 CA ARG A 18 -2.480 6.174 -3.696 1.00 0.00 C ATOM 249 C ARG A 18 -3.281 4.889 -3.567 1.00 0.00 C ATOM 250 O ARG A 18 -3.297 4.267 -2.502 1.00 0.00 O ATOM 251 CB ARG A 18 -0.994 5.909 -3.409 1.00 0.00 C ATOM 252 CG ARG A 18 -0.245 7.131 -2.902 1.00 0.00 C ATOM 253 CD ARG A 18 1.260 6.970 -3.035 1.00 0.00 C ATOM 254 NE ARG A 18 1.670 6.609 -4.395 1.00 0.00 N ATOM 255 CZ ARG A 18 1.747 7.467 -5.415 1.00 0.00 C ATOM 256 NH1 ARG A 18 1.398 8.741 -5.261 1.00 0.00 N ATOM 257 NH2 ARG A 18 2.173 7.040 -6.594 1.00 0.00 N ATOM 0 H ARG A 18 -2.610 7.160 -1.853 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.560 6.550 -4.716 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.912 5.111 -2.671 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.515 5.552 -4.320 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.566 8.011 -3.460 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.500 7.305 -1.857 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.748 7.901 -2.747 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.602 6.203 -2.341 1.00 0.00 H new ATOM 0 HE ARG A 18 1.913 5.635 -4.575 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.067 9.073 -4.355 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.462 9.386 -6.049 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.439 6.063 -6.717 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.235 7.688 -7.379 1.00 0.00 H new ATOM 271 N THR A 19 -3.981 4.521 -4.634 1.00 0.00 N ATOM 272 CA THR A 19 -4.771 3.305 -4.640 1.00 0.00 C ATOM 273 C THR A 19 -3.867 2.079 -4.618 1.00 0.00 C ATOM 274 O THR A 19 -3.362 1.643 -5.654 1.00 0.00 O ATOM 275 CB THR A 19 -5.684 3.234 -5.875 1.00 0.00 C ATOM 276 OG1 THR A 19 -5.701 4.501 -6.550 1.00 0.00 O ATOM 277 CG2 THR A 19 -7.100 2.841 -5.482 1.00 0.00 C ATOM 0 H THR A 19 -4.015 5.051 -5.505 1.00 0.00 H new ATOM 0 HA THR A 19 -5.392 3.319 -3.744 1.00 0.00 H new ATOM 0 HB THR A 19 -5.288 2.473 -6.547 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.284 4.445 -7.336 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.726 2.798 -6.373 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.086 1.863 -5.001 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.504 3.580 -4.790 1.00 0.00 H new ATOM 285 N TYR A 20 -3.658 1.540 -3.434 1.00 0.00 N ATOM 286 CA TYR A 20 -2.797 0.391 -3.266 1.00 0.00 C ATOM 287 C TYR A 20 -3.615 -0.870 -3.074 1.00 0.00 C ATOM 288 O TYR A 20 -4.838 -0.821 -2.927 1.00 0.00 O ATOM 289 CB TYR A 20 -1.840 0.586 -2.086 1.00 0.00 C ATOM 290 CG TYR A 20 -2.497 0.614 -0.720 1.00 0.00 C ATOM 291 CD1 TYR A 20 -3.245 1.709 -0.297 1.00 0.00 C ATOM 292 CD2 TYR A 20 -2.349 -0.450 0.157 1.00 0.00 C ATOM 293 CE1 TYR A 20 -3.827 1.734 0.954 1.00 0.00 C ATOM 294 CE2 TYR A 20 -2.926 -0.430 1.410 1.00 0.00 C ATOM 295 CZ TYR A 20 -3.663 0.663 1.803 1.00 0.00 C ATOM 296 OH TYR A 20 -4.242 0.686 3.049 1.00 0.00 O ATOM 0 H TYR A 20 -4.077 1.883 -2.570 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.203 0.286 -4.174 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.103 -0.217 -2.100 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.297 1.520 -2.230 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.372 2.553 -0.959 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.771 -1.310 -0.147 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.408 2.589 1.265 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.800 -1.268 2.079 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.032 -0.146 3.523 1.00 0.00 H new ATOM 306 N TYR A 21 -2.935 -1.998 -3.064 1.00 0.00 N ATOM 307 CA TYR A 21 -3.593 -3.272 -2.914 1.00 0.00 C ATOM 308 C TYR A 21 -3.152 -3.905 -1.612 1.00 0.00 C ATOM 309 O TYR A 21 -2.007 -4.332 -1.466 1.00 0.00 O ATOM 310 CB TYR A 21 -3.290 -4.172 -4.114 1.00 0.00 C ATOM 311 CG TYR A 21 -3.702 -3.548 -5.427 1.00 0.00 C ATOM 312 CD1 TYR A 21 -5.044 -3.428 -5.769 1.00 0.00 C ATOM 313 CD2 TYR A 21 -2.754 -3.060 -6.315 1.00 0.00 C ATOM 314 CE1 TYR A 21 -5.425 -2.845 -6.960 1.00 0.00 C ATOM 315 CE2 TYR A 21 -3.129 -2.471 -7.505 1.00 0.00 C ATOM 316 CZ TYR A 21 -4.464 -2.367 -7.823 1.00 0.00 C ATOM 317 OH TYR A 21 -4.840 -1.778 -9.009 1.00 0.00 O ATOM 0 H TYR A 21 -1.921 -2.054 -3.159 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.673 -3.132 -2.882 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.222 -4.391 -4.139 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.807 -5.123 -3.990 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.800 -3.797 -5.092 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.705 -3.143 -6.071 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.472 -2.764 -7.214 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.379 -2.093 -8.184 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.041 -1.494 -9.501 1.00 0.00 H new ATOM 327 N VAL A 22 -4.059 -3.918 -0.656 1.00 0.00 N ATOM 328 CA VAL A 22 -3.756 -4.411 0.670 1.00 0.00 C ATOM 329 C VAL A 22 -4.114 -5.880 0.790 1.00 0.00 C ATOM 330 O VAL A 22 -5.287 -6.261 0.776 1.00 0.00 O ATOM 331 CB VAL A 22 -4.480 -3.591 1.769 1.00 0.00 C ATOM 332 CG1 VAL A 22 -5.962 -3.463 1.475 1.00 0.00 C ATOM 333 CG2 VAL A 22 -4.261 -4.202 3.147 1.00 0.00 C ATOM 0 H VAL A 22 -5.018 -3.590 -0.775 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.683 -4.295 0.821 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.046 -2.591 1.767 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.441 -2.883 2.264 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.101 -2.959 0.519 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.411 -4.455 1.431 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.781 -3.605 3.896 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.651 -5.220 3.160 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.195 -4.219 3.372 1.00 0.00 H new ATOM 343 N ASN A 23 -3.093 -6.703 0.864 1.00 0.00 N ATOM 344 CA ASN A 23 -3.281 -8.114 1.116 1.00 0.00 C ATOM 345 C ASN A 23 -3.796 -8.296 2.537 1.00 0.00 C ATOM 346 O ASN A 23 -3.251 -7.723 3.471 1.00 0.00 O ATOM 347 CB ASN A 23 -1.960 -8.858 0.934 1.00 0.00 C ATOM 348 CG ASN A 23 -2.123 -10.364 0.900 1.00 0.00 C ATOM 349 OD1 ASN A 23 -3.223 -10.891 1.053 1.00 0.00 O ATOM 350 ND2 ASN A 23 -1.018 -11.068 0.710 1.00 0.00 N ATOM 0 H ASN A 23 -2.120 -6.418 0.753 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.005 -8.521 0.410 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.490 -8.529 0.007 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.285 -8.590 1.747 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.060 -12.087 0.686 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.125 -10.592 0.587 1.00 0.00 H new ATOM 357 N HIS A 24 -4.861 -9.054 2.702 1.00 0.00 N ATOM 358 CA HIS A 24 -5.398 -9.307 4.031 1.00 0.00 C ATOM 359 C HIS A 24 -4.831 -10.604 4.588 1.00 0.00 C ATOM 360 O HIS A 24 -5.046 -10.942 5.750 1.00 0.00 O ATOM 361 CB HIS A 24 -6.929 -9.358 4.007 1.00 0.00 C ATOM 362 CG HIS A 24 -7.569 -8.002 3.993 1.00 0.00 C ATOM 363 ND1 HIS A 24 -8.685 -7.683 4.736 1.00 0.00 N ATOM 364 CD2 HIS A 24 -7.248 -6.881 3.306 1.00 0.00 C ATOM 365 CE1 HIS A 24 -9.023 -6.430 4.501 1.00 0.00 C ATOM 366 NE2 HIS A 24 -8.170 -5.916 3.637 1.00 0.00 N ATOM 0 H HIS A 24 -5.371 -9.504 1.942 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.100 -8.484 4.681 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.253 -9.914 3.127 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.281 -9.909 4.879 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.419 -6.766 2.623 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.860 -5.911 4.943 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.191 -4.963 3.275 1.00 0.00 H new ATOM 375 N ASN A 25 -4.098 -11.322 3.747 1.00 0.00 N ATOM 376 CA ASN A 25 -3.450 -12.559 4.161 1.00 0.00 C ATOM 377 C ASN A 25 -2.176 -12.254 4.941 1.00 0.00 C ATOM 378 O ASN A 25 -2.164 -12.295 6.171 1.00 0.00 O ATOM 379 CB ASN A 25 -3.123 -13.424 2.939 1.00 0.00 C ATOM 380 CG ASN A 25 -3.734 -14.806 3.020 1.00 0.00 C ATOM 381 OD1 ASN A 25 -3.788 -15.415 4.087 1.00 0.00 O ATOM 382 ND2 ASN A 25 -4.183 -15.318 1.885 1.00 0.00 N ATOM 0 H ASN A 25 -3.937 -11.068 2.772 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.135 -13.109 4.807 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.482 -12.925 2.039 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.041 -13.515 2.843 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.593 -16.252 1.874 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.119 -14.779 1.022 1.00 0.00 H new ATOM 389 N ASN A 26 -1.108 -11.917 4.222 1.00 0.00 N ATOM 390 CA ASN A 26 0.165 -11.586 4.858 1.00 0.00 C ATOM 391 C ASN A 26 0.323 -10.075 4.990 1.00 0.00 C ATOM 392 O ASN A 26 1.390 -9.575 5.344 1.00 0.00 O ATOM 393 CB ASN A 26 1.335 -12.171 4.066 1.00 0.00 C ATOM 394 CG ASN A 26 2.489 -12.571 4.964 1.00 0.00 C ATOM 395 OD1 ASN A 26 2.294 -13.235 5.985 1.00 0.00 O ATOM 396 ND2 ASN A 26 3.696 -12.185 4.585 1.00 0.00 N ATOM 0 H ASN A 26 -1.098 -11.866 3.203 1.00 0.00 H new ATOM 0 HA ASN A 26 0.168 -12.025 5.856 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.994 -13.042 3.506 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.681 -11.438 3.337 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.511 -12.436 5.145 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.812 -11.637 3.733 1.00 0.00 H new ATOM 403 N ARG A 27 -0.767 -9.364 4.706 1.00 0.00 N ATOM 404 CA ARG A 27 -0.836 -7.902 4.803 1.00 0.00 C ATOM 405 C ARG A 27 0.280 -7.199 4.032 1.00 0.00 C ATOM 406 O ARG A 27 0.834 -6.200 4.494 1.00 0.00 O ATOM 407 CB ARG A 27 -0.863 -7.425 6.259 1.00 0.00 C ATOM 408 CG ARG A 27 -1.428 -8.439 7.238 1.00 0.00 C ATOM 409 CD ARG A 27 -2.894 -8.172 7.527 1.00 0.00 C ATOM 410 NE ARG A 27 -3.330 -8.791 8.777 1.00 0.00 N ATOM 411 CZ ARG A 27 -4.066 -8.167 9.699 1.00 0.00 C ATOM 412 NH1 ARG A 27 -4.453 -6.912 9.506 1.00 0.00 N ATOM 413 NH2 ARG A 27 -4.419 -8.800 10.811 1.00 0.00 N ATOM 0 H ARG A 27 -1.641 -9.791 4.398 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.779 -7.623 4.332 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.152 -7.169 6.564 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.454 -6.511 6.319 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.313 -9.444 6.831 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.860 -8.405 8.168 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.063 -7.096 7.578 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.500 -8.552 6.704 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.056 -9.757 8.955 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.188 -6.422 8.651 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.015 -6.437 10.212 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.128 -9.766 10.963 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.982 -8.321 11.514 1.00 0.00 H new ATOM 427 N SER A 28 0.616 -7.737 2.869 1.00 0.00 N ATOM 428 CA SER A 28 1.493 -7.057 1.931 1.00 0.00 C ATOM 429 C SER A 28 0.789 -5.813 1.374 1.00 0.00 C ATOM 430 O SER A 28 -0.101 -5.914 0.528 1.00 0.00 O ATOM 431 CB SER A 28 1.872 -8.021 0.806 1.00 0.00 C ATOM 432 OG SER A 28 1.440 -9.346 1.112 1.00 0.00 O ATOM 0 H SER A 28 0.291 -8.650 2.552 1.00 0.00 H new ATOM 0 HA SER A 28 2.403 -6.736 2.437 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.419 -7.692 -0.130 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.952 -8.010 0.659 1.00 0.00 H new ATOM 0 HG SER A 28 1.825 -9.973 0.465 1.00 0.00 H new ATOM 438 N THR A 29 1.172 -4.650 1.877 1.00 0.00 N ATOM 439 CA THR A 29 0.501 -3.401 1.539 1.00 0.00 C ATOM 440 C THR A 29 1.269 -2.610 0.482 1.00 0.00 C ATOM 441 O THR A 29 1.831 -1.550 0.765 1.00 0.00 O ATOM 442 CB THR A 29 0.337 -2.536 2.799 1.00 0.00 C ATOM 443 OG1 THR A 29 1.289 -2.948 3.794 1.00 0.00 O ATOM 444 CG2 THR A 29 -1.068 -2.663 3.358 1.00 0.00 C ATOM 0 H THR A 29 1.951 -4.543 2.527 1.00 0.00 H new ATOM 0 HA THR A 29 -0.476 -3.656 1.129 1.00 0.00 H new ATOM 0 HB THR A 29 0.512 -1.494 2.530 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.184 -2.395 4.596 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.162 -2.043 4.249 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.789 -2.334 2.609 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.264 -3.703 3.618 1.00 0.00 H new ATOM 452 N GLN A 30 1.296 -3.128 -0.735 1.00 0.00 N ATOM 453 CA GLN A 30 2.027 -2.480 -1.815 1.00 0.00 C ATOM 454 C GLN A 30 1.073 -1.810 -2.802 1.00 0.00 C ATOM 455 O GLN A 30 -0.043 -2.286 -3.015 1.00 0.00 O ATOM 456 CB GLN A 30 2.917 -3.493 -2.533 1.00 0.00 C ATOM 457 CG GLN A 30 2.201 -4.764 -2.953 1.00 0.00 C ATOM 458 CD GLN A 30 3.075 -5.648 -3.785 1.00 0.00 C ATOM 459 OE1 GLN A 30 4.153 -6.064 -3.361 1.00 0.00 O ATOM 460 NE2 GLN A 30 2.619 -5.941 -4.973 1.00 0.00 N ATOM 0 H GLN A 30 0.823 -3.992 -1.001 1.00 0.00 H new ATOM 0 HA GLN A 30 2.657 -1.704 -1.381 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.345 -3.021 -3.418 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.748 -3.757 -1.879 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.875 -5.307 -2.066 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.304 -4.506 -3.516 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.719 -5.571 -5.279 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.163 -6.539 -5.595 1.00 0.00 H new ATOM 469 N TRP A 31 1.514 -0.712 -3.413 1.00 0.00 N ATOM 470 CA TRP A 31 0.683 -0.003 -4.379 1.00 0.00 C ATOM 471 C TRP A 31 1.056 -0.395 -5.805 1.00 0.00 C ATOM 472 O TRP A 31 0.301 -0.141 -6.739 1.00 0.00 O ATOM 473 CB TRP A 31 0.795 1.530 -4.247 1.00 0.00 C ATOM 474 CG TRP A 31 1.771 2.026 -3.220 1.00 0.00 C ATOM 475 CD1 TRP A 31 3.114 1.821 -3.211 1.00 0.00 C ATOM 476 CD2 TRP A 31 1.487 2.852 -2.083 1.00 0.00 C ATOM 477 NE1 TRP A 31 3.683 2.435 -2.127 1.00 0.00 N ATOM 478 CE2 TRP A 31 2.708 3.082 -1.422 1.00 0.00 C ATOM 479 CE3 TRP A 31 0.323 3.412 -1.555 1.00 0.00 C ATOM 480 CZ2 TRP A 31 2.796 3.847 -0.265 1.00 0.00 C ATOM 481 CZ3 TRP A 31 0.413 4.174 -0.408 1.00 0.00 C ATOM 482 CH2 TRP A 31 1.640 4.385 0.226 1.00 0.00 C ATOM 0 H TRP A 31 2.433 -0.298 -3.257 1.00 0.00 H new ATOM 0 HA TRP A 31 -0.345 -0.293 -4.162 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.077 1.940 -5.217 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.191 1.928 -4.007 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.656 1.254 -3.953 1.00 0.00 H new ATOM 0 HE1 TRP A 31 4.674 2.413 -1.885 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.631 3.252 -2.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 3.743 4.010 0.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -0.481 4.615 0.007 1.00 0.00 H new ATOM 0 HH2 TRP A 31 1.675 4.986 1.123 1.00 0.00 H new ATOM 493 N HIS A 32 2.214 -1.034 -5.974 1.00 0.00 N ATOM 494 CA HIS A 32 2.720 -1.339 -7.314 1.00 0.00 C ATOM 495 C HIS A 32 2.018 -2.546 -7.936 1.00 0.00 C ATOM 496 O HIS A 32 2.426 -3.019 -8.996 1.00 0.00 O ATOM 497 CB HIS A 32 4.251 -1.521 -7.301 1.00 0.00 C ATOM 498 CG HIS A 32 4.760 -2.886 -6.921 1.00 0.00 C ATOM 499 ND1 HIS A 32 5.157 -3.207 -5.643 1.00 0.00 N ATOM 500 CD2 HIS A 32 4.990 -3.993 -7.669 1.00 0.00 C ATOM 501 CE1 HIS A 32 5.608 -4.446 -5.623 1.00 0.00 C ATOM 502 NE2 HIS A 32 5.521 -4.949 -6.840 1.00 0.00 N ATOM 0 H HIS A 32 2.813 -1.347 -5.211 1.00 0.00 H new ATOM 0 HA HIS A 32 2.489 -0.482 -7.947 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.632 -1.278 -8.293 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.676 -0.793 -6.609 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.791 -4.103 -8.725 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.986 -4.964 -4.754 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.801 -5.890 -7.118 1.00 0.00 H new ATOM 511 N ARG A 33 0.958 -3.017 -7.272 1.00 0.00 N ATOM 512 CA ARG A 33 0.144 -4.137 -7.751 1.00 0.00 C ATOM 513 C ARG A 33 0.870 -5.470 -7.569 1.00 0.00 C ATOM 514 O ARG A 33 2.056 -5.594 -7.870 1.00 0.00 O ATOM 515 CB ARG A 33 -0.254 -3.949 -9.222 1.00 0.00 C ATOM 516 CG ARG A 33 -1.400 -4.845 -9.660 1.00 0.00 C ATOM 517 CD ARG A 33 -1.945 -4.433 -11.019 1.00 0.00 C ATOM 518 NE ARG A 33 -1.053 -4.813 -12.116 1.00 0.00 N ATOM 519 CZ ARG A 33 -1.004 -6.032 -12.660 1.00 0.00 C ATOM 520 NH1 ARG A 33 -1.734 -7.024 -12.159 1.00 0.00 N ATOM 521 NH2 ARG A 33 -0.204 -6.261 -13.698 1.00 0.00 N ATOM 0 H ARG A 33 0.640 -2.630 -6.384 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.764 -4.155 -7.148 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.535 -2.908 -9.384 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.613 -4.147 -9.853 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.058 -5.879 -9.703 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.199 -4.804 -8.919 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.921 -4.894 -11.171 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.097 -3.354 -11.035 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.427 -4.099 -12.490 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.337 -6.857 -11.354 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.691 -7.952 -12.580 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.370 -5.507 -14.076 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.164 -7.191 -14.116 1.00 0.00 H new ATOM 535 N PRO A 34 0.168 -6.482 -7.037 1.00 0.00 N ATOM 536 CA PRO A 34 0.720 -7.827 -6.872 1.00 0.00 C ATOM 537 C PRO A 34 0.753 -8.599 -8.189 1.00 0.00 C ATOM 538 O PRO A 34 0.099 -9.631 -8.339 1.00 0.00 O ATOM 539 CB PRO A 34 -0.245 -8.479 -5.882 1.00 0.00 C ATOM 540 CG PRO A 34 -1.549 -7.804 -6.124 1.00 0.00 C ATOM 541 CD PRO A 34 -1.221 -6.394 -6.542 1.00 0.00 C ATOM 0 HA PRO A 34 1.754 -7.813 -6.529 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.318 -9.553 -6.050 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.088 -8.339 -4.854 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.115 -8.318 -6.900 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.164 -7.810 -5.224 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.900 -6.040 -7.318 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.303 -5.700 -5.705 1.00 0.00 H new ATOM 549 N SER A 35 1.513 -8.083 -9.147 1.00 0.00 N ATOM 550 CA SER A 35 1.672 -8.729 -10.443 1.00 0.00 C ATOM 551 C SER A 35 2.703 -9.859 -10.363 1.00 0.00 C ATOM 552 O SER A 35 3.525 -10.039 -11.264 1.00 0.00 O ATOM 553 CB SER A 35 2.099 -7.690 -11.479 1.00 0.00 C ATOM 554 OG SER A 35 1.971 -6.377 -10.954 1.00 0.00 O ATOM 0 H SER A 35 2.033 -7.211 -9.049 1.00 0.00 H new ATOM 0 HA SER A 35 0.719 -9.165 -10.741 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.132 -7.869 -11.777 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.487 -7.790 -12.375 1.00 0.00 H new ATOM 0 HG SER A 35 2.250 -5.725 -11.631 1.00 0.00 H new ATOM 560 N LEU A 36 2.649 -10.612 -9.274 1.00 0.00 N ATOM 561 CA LEU A 36 3.574 -11.706 -9.040 1.00 0.00 C ATOM 562 C LEU A 36 2.792 -12.981 -8.779 1.00 0.00 C ATOM 563 O LEU A 36 3.087 -14.008 -9.422 1.00 0.00 O ATOM 564 CB LEU A 36 4.484 -11.397 -7.847 1.00 0.00 C ATOM 565 CG LEU A 36 5.134 -10.013 -7.859 1.00 0.00 C ATOM 566 CD1 LEU A 36 4.962 -9.330 -6.510 1.00 0.00 C ATOM 567 CD2 LEU A 36 6.606 -10.124 -8.220 1.00 0.00 C ATOM 568 OXT LEU A 36 1.864 -12.941 -7.943 1.00 0.00 O ATOM 0 H LEU A 36 1.963 -10.480 -8.530 1.00 0.00 H new ATOM 0 HA LEU A 36 4.199 -11.835 -9.924 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.901 -11.498 -6.931 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.272 -12.149 -7.808 1.00 0.00 H new ATOM 0 HG LEU A 36 4.638 -9.404 -8.615 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.431 -8.346 -6.538 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.900 -9.220 -6.291 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.432 -9.934 -5.734 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.055 -9.131 -8.225 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.115 -10.749 -7.486 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.705 -10.572 -9.209 1.00 0.00 H new TER 580 LEU A 36