USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 325 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 22 TYR OH : rot 174:sc= -0.516 USER MOD Set 1.2: A 27 GLN : amide:sc= -0.67! C(o=-1.2!,f=-9.4!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 178:sc= -0.0629 (180deg=0) USER MOD Set 2.2: A 19 ASN :FLIP amide:sc= -3.56 F(o=-5.1!,f=-3.6) USER MOD Single : A 1 CYS N :NH3+ -152:sc= 0.319 (180deg=0.133) USER MOD Single : A 3 SER OG : rot 70:sc= -0.17! USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= -0.0133 (180deg=-0.329) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 168:sc= -2.83! (180deg=-3.43!) USER MOD Single : A 18 TYR OH : rot 180:sc= -0.0416 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -6.01! C(o=-6!,f=-9.8!) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.787 F(o=-1.5,f=-0.79) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 145:sc= -1.56 (180deg=-3.1!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 46:sc= -4.21! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.493 -10.403 -0.706 1.00 0.00 N ATOM 2 CA CYS A 1 3.799 -9.101 -0.924 1.00 0.00 C ATOM 3 C CYS A 1 3.929 -8.244 0.333 1.00 0.00 C ATOM 4 O CYS A 1 3.863 -8.745 1.438 1.00 0.00 O ATOM 5 CB CYS A 1 2.313 -9.352 -1.200 1.00 0.00 C ATOM 6 SG CYS A 1 1.569 -10.222 0.207 1.00 0.00 S ATOM 0 H1 CYS A 1 4.826 -10.776 -1.618 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.305 -10.262 -0.072 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.832 -11.081 -0.276 1.00 0.00 H new ATOM 0 HA CYS A 1 4.251 -8.589 -1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.799 -8.405 -1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.197 -9.943 -2.108 1.00 0.00 H new ATOM 13 N GLY A 2 4.097 -6.956 0.192 1.00 0.00 N ATOM 14 CA GLY A 2 4.203 -6.116 1.410 1.00 0.00 C ATOM 15 C GLY A 2 2.886 -6.214 2.174 1.00 0.00 C ATOM 16 O GLY A 2 1.835 -5.874 1.667 1.00 0.00 O ATOM 0 H GLY A 2 4.164 -6.461 -0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.030 -6.454 2.034 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.410 -5.080 1.140 1.00 0.00 H new ATOM 20 N SER A 3 2.929 -6.678 3.390 1.00 0.00 N ATOM 21 CA SER A 3 1.679 -6.804 4.188 1.00 0.00 C ATOM 22 C SER A 3 1.542 -5.576 5.081 1.00 0.00 C ATOM 23 O SER A 3 2.194 -4.573 4.864 1.00 0.00 O ATOM 24 CB SER A 3 1.753 -8.065 5.052 1.00 0.00 C ATOM 25 OG SER A 3 0.750 -8.008 6.057 1.00 0.00 O ATOM 0 H SER A 3 3.779 -6.977 3.868 1.00 0.00 H new ATOM 0 HA SER A 3 0.817 -6.875 3.525 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.614 -8.952 4.433 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.738 -8.148 5.510 1.00 0.00 H new ATOM 0 HG SER A 3 -0.133 -8.111 5.644 1.00 0.00 H new ATOM 31 N LYS A 4 0.708 -5.636 6.082 1.00 0.00 N ATOM 32 CA LYS A 4 0.552 -4.455 6.973 1.00 0.00 C ATOM 33 C LYS A 4 1.941 -3.919 7.320 1.00 0.00 C ATOM 34 O LYS A 4 2.772 -4.629 7.852 1.00 0.00 O ATOM 35 CB LYS A 4 -0.162 -4.880 8.264 1.00 0.00 C ATOM 36 CG LYS A 4 -0.791 -3.654 8.942 1.00 0.00 C ATOM 37 CD LYS A 4 -0.777 -3.836 10.464 1.00 0.00 C ATOM 38 CE LYS A 4 -1.255 -2.546 11.135 1.00 0.00 C ATOM 39 NZ LYS A 4 -2.675 -2.287 10.759 1.00 0.00 N ATOM 0 H LYS A 4 0.133 -6.444 6.319 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.034 -3.685 6.472 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.933 -5.617 8.038 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.546 -5.357 8.941 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.240 -2.754 8.669 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.815 -3.519 8.592 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.422 -4.667 10.748 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.229 -4.084 10.802 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.164 -2.631 12.218 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.628 -1.709 10.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.078 -1.572 11.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.717 -1.940 9.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.221 -3.169 10.838 1.00 0.00 H new ATOM 53 N ARG A 5 2.207 -2.681 7.006 1.00 0.00 N ATOM 54 CA ARG A 5 3.549 -2.118 7.303 1.00 0.00 C ATOM 55 C ARG A 5 4.604 -2.995 6.622 1.00 0.00 C ATOM 56 O ARG A 5 5.128 -3.917 7.215 1.00 0.00 O ATOM 57 CB ARG A 5 3.787 -2.118 8.821 1.00 0.00 C ATOM 58 CG ARG A 5 2.605 -1.463 9.546 1.00 0.00 C ATOM 59 CD ARG A 5 2.656 0.059 9.385 1.00 0.00 C ATOM 60 NE ARG A 5 1.504 0.670 10.120 1.00 0.00 N ATOM 61 CZ ARG A 5 0.674 1.486 9.513 1.00 0.00 C ATOM 62 NH1 ARG A 5 0.872 1.830 8.269 1.00 0.00 N ATOM 63 NH2 ARG A 5 -0.348 1.971 10.163 1.00 0.00 N ATOM 0 H ARG A 5 1.554 -2.039 6.558 1.00 0.00 H new ATOM 0 HA ARG A 5 3.613 -1.094 6.934 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.918 -3.140 9.175 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.707 -1.580 9.052 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.667 -1.846 9.145 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.629 -1.724 10.604 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.598 0.447 9.774 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.613 0.327 8.329 1.00 0.00 H new ATOM 0 HE ARG A 5 1.362 0.449 11.106 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.677 1.464 7.761 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.222 2.465 7.806 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.500 1.716 11.139 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.995 2.605 9.695 1.00 0.00 H new ATOM 77 N ALA A 6 4.912 -2.722 5.378 1.00 0.00 N ATOM 78 CA ALA A 6 5.928 -3.560 4.663 1.00 0.00 C ATOM 79 C ALA A 6 6.221 -2.991 3.264 1.00 0.00 C ATOM 80 O ALA A 6 5.401 -2.332 2.657 1.00 0.00 O ATOM 81 CB ALA A 6 5.396 -4.987 4.518 1.00 0.00 C ATOM 0 H ALA A 6 4.509 -1.962 4.829 1.00 0.00 H new ATOM 0 HA ALA A 6 6.850 -3.556 5.245 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.133 -5.599 3.998 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.207 -5.407 5.506 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.468 -4.973 3.946 1.00 0.00 H new ATOM 87 N TRP A 7 7.413 -3.241 2.772 1.00 0.00 N ATOM 88 CA TRP A 7 7.835 -2.720 1.431 1.00 0.00 C ATOM 89 C TRP A 7 6.844 -3.100 0.323 1.00 0.00 C ATOM 90 O TRP A 7 6.145 -4.086 0.400 1.00 0.00 O ATOM 91 CB TRP A 7 9.212 -3.288 1.081 1.00 0.00 C ATOM 92 CG TRP A 7 9.517 -2.993 -0.354 1.00 0.00 C ATOM 93 CD1 TRP A 7 9.429 -1.775 -0.933 1.00 0.00 C ATOM 94 CD2 TRP A 7 9.951 -3.912 -1.398 1.00 0.00 C ATOM 95 NE1 TRP A 7 9.778 -1.886 -2.265 1.00 0.00 N ATOM 96 CE2 TRP A 7 10.110 -3.183 -2.600 1.00 0.00 C ATOM 97 CE3 TRP A 7 10.219 -5.292 -1.418 1.00 0.00 C ATOM 98 CZ2 TRP A 7 10.520 -3.801 -3.782 1.00 0.00 C ATOM 99 CZ3 TRP A 7 10.633 -5.918 -2.606 1.00 0.00 C ATOM 100 CH2 TRP A 7 10.783 -5.174 -3.785 1.00 0.00 C ATOM 0 H TRP A 7 8.123 -3.794 3.252 1.00 0.00 H new ATOM 0 HA TRP A 7 7.866 -1.632 1.495 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.974 -2.849 1.725 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.230 -4.364 1.255 1.00 0.00 H new ATOM 0 HD1 TRP A 7 9.134 -0.863 -0.435 1.00 0.00 H new ATOM 0 HE1 TRP A 7 9.789 -1.105 -2.921 1.00 0.00 H new ATOM 0 HE3 TRP A 7 10.106 -5.874 -0.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.633 -3.223 -4.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 10.837 -6.979 -2.611 1.00 0.00 H new ATOM 0 HH2 TRP A 7 11.101 -5.661 -4.695 1.00 0.00 H new ATOM 111 N CYS A 8 6.810 -2.307 -0.720 1.00 0.00 N ATOM 112 CA CYS A 8 5.902 -2.574 -1.877 1.00 0.00 C ATOM 113 C CYS A 8 6.707 -2.450 -3.180 1.00 0.00 C ATOM 114 O CYS A 8 7.461 -1.514 -3.352 1.00 0.00 O ATOM 115 CB CYS A 8 4.794 -1.511 -1.884 1.00 0.00 C ATOM 116 SG CYS A 8 4.332 -1.097 -3.585 1.00 0.00 S ATOM 0 H CYS A 8 7.385 -1.470 -0.819 1.00 0.00 H new ATOM 0 HA CYS A 8 5.472 -3.572 -1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.923 -1.880 -1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.136 -0.616 -1.365 1.00 0.00 H new ATOM 121 N LYS A 9 6.541 -3.352 -4.114 1.00 0.00 N ATOM 122 CA LYS A 9 7.290 -3.212 -5.399 1.00 0.00 C ATOM 123 C LYS A 9 6.442 -2.345 -6.336 1.00 0.00 C ATOM 124 O LYS A 9 6.918 -1.406 -6.945 1.00 0.00 O ATOM 125 CB LYS A 9 7.509 -4.589 -6.049 1.00 0.00 C ATOM 126 CG LYS A 9 8.797 -4.569 -6.902 1.00 0.00 C ATOM 127 CD LYS A 9 8.531 -5.163 -8.293 1.00 0.00 C ATOM 128 CE LYS A 9 8.204 -6.655 -8.190 1.00 0.00 C ATOM 129 NZ LYS A 9 7.439 -7.067 -9.401 1.00 0.00 N ATOM 0 H LYS A 9 5.930 -4.166 -4.045 1.00 0.00 H new ATOM 0 HA LYS A 9 8.264 -2.760 -5.213 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.584 -5.357 -5.279 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.653 -4.847 -6.673 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.159 -3.546 -7.000 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.581 -5.138 -6.401 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.703 -4.636 -8.767 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.405 -5.020 -8.928 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.122 -7.237 -8.108 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.620 -6.852 -7.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.212 -8.080 -9.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.558 -6.518 -9.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.013 -6.891 -10.250 1.00 0.00 H new ATOM 143 N GLU A 10 5.178 -2.656 -6.423 1.00 0.00 N ATOM 144 CA GLU A 10 4.241 -1.874 -7.277 1.00 0.00 C ATOM 145 C GLU A 10 2.917 -1.766 -6.536 1.00 0.00 C ATOM 146 O GLU A 10 2.764 -2.297 -5.458 1.00 0.00 O ATOM 147 CB GLU A 10 4.014 -2.583 -8.610 1.00 0.00 C ATOM 148 CG GLU A 10 5.317 -2.605 -9.407 1.00 0.00 C ATOM 149 CD GLU A 10 5.099 -3.363 -10.720 1.00 0.00 C ATOM 150 OE1 GLU A 10 3.974 -3.769 -10.965 1.00 0.00 O ATOM 151 OE2 GLU A 10 6.058 -3.520 -11.457 1.00 0.00 O ATOM 0 H GLU A 10 4.747 -3.436 -5.927 1.00 0.00 H new ATOM 0 HA GLU A 10 4.660 -0.888 -7.478 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.664 -3.601 -8.437 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.237 -2.071 -9.178 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.647 -1.587 -9.613 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.104 -3.084 -8.825 1.00 0.00 H new ATOM 158 N LYS A 11 1.963 -1.090 -7.097 1.00 0.00 N ATOM 159 CA LYS A 11 0.657 -0.945 -6.397 1.00 0.00 C ATOM 160 C LYS A 11 0.067 -2.335 -6.124 1.00 0.00 C ATOM 161 O LYS A 11 -0.389 -2.622 -5.035 1.00 0.00 O ATOM 162 CB LYS A 11 -0.292 -0.130 -7.276 1.00 0.00 C ATOM 163 CG LYS A 11 -1.562 0.208 -6.494 1.00 0.00 C ATOM 164 CD LYS A 11 -2.418 1.171 -7.322 1.00 0.00 C ATOM 165 CE LYS A 11 -3.662 1.588 -6.527 1.00 0.00 C ATOM 166 NZ LYS A 11 -3.751 3.078 -6.508 1.00 0.00 N ATOM 0 H LYS A 11 2.026 -0.632 -8.006 1.00 0.00 H new ATOM 0 HA LYS A 11 0.797 -0.430 -5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.199 0.786 -7.604 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.546 -0.694 -8.173 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.123 -0.701 -6.276 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.305 0.661 -5.537 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.834 2.052 -7.587 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.717 0.694 -8.255 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.558 1.163 -6.980 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.605 1.201 -5.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.611 3.368 -5.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.916 3.470 -6.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.789 3.436 -7.484 1.00 0.00 H new ATOM 180 N LYS A 12 0.082 -3.200 -7.099 1.00 0.00 N ATOM 181 CA LYS A 12 -0.464 -4.576 -6.894 1.00 0.00 C ATOM 182 C LYS A 12 0.464 -5.391 -5.978 1.00 0.00 C ATOM 183 O LYS A 12 0.027 -6.244 -5.231 1.00 0.00 O ATOM 184 CB LYS A 12 -0.578 -5.292 -8.244 1.00 0.00 C ATOM 185 CG LYS A 12 -1.527 -6.500 -8.116 1.00 0.00 C ATOM 186 CD LYS A 12 -0.996 -7.691 -8.930 1.00 0.00 C ATOM 187 CE LYS A 12 -1.357 -7.519 -10.408 1.00 0.00 C ATOM 188 NZ LYS A 12 -1.207 -6.091 -10.800 1.00 0.00 N ATOM 0 H LYS A 12 0.449 -3.015 -8.033 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.447 -4.492 -6.430 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.952 -4.603 -9.001 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.406 -5.624 -8.574 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.625 -6.783 -7.068 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.522 -6.227 -8.467 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.086 -7.765 -8.818 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.420 -8.620 -8.549 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.712 -8.145 -11.025 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.381 -7.848 -10.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.253 -6.009 -11.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.973 -5.532 -10.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.290 -5.733 -10.465 1.00 0.00 H new ATOM 202 N ASP A 13 1.747 -5.165 -6.073 1.00 0.00 N ATOM 203 CA ASP A 13 2.728 -5.955 -5.263 1.00 0.00 C ATOM 204 C ASP A 13 2.387 -5.937 -3.769 1.00 0.00 C ATOM 205 O ASP A 13 3.010 -6.628 -2.989 1.00 0.00 O ATOM 206 CB ASP A 13 4.132 -5.382 -5.450 1.00 0.00 C ATOM 207 CG ASP A 13 5.167 -6.485 -5.207 1.00 0.00 C ATOM 208 OD1 ASP A 13 5.533 -6.685 -4.060 1.00 0.00 O ATOM 209 OD2 ASP A 13 5.573 -7.112 -6.171 1.00 0.00 O ATOM 0 H ASP A 13 2.164 -4.461 -6.682 1.00 0.00 H new ATOM 0 HA ASP A 13 2.681 -6.986 -5.614 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.242 -4.980 -6.457 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.295 -4.556 -4.758 1.00 0.00 H new ATOM 214 N CYS A 14 1.421 -5.172 -3.346 1.00 0.00 N ATOM 215 CA CYS A 14 1.098 -5.159 -1.905 1.00 0.00 C ATOM 216 C CYS A 14 0.121 -6.282 -1.610 1.00 0.00 C ATOM 217 O CYS A 14 -0.720 -6.618 -2.420 1.00 0.00 O ATOM 218 CB CYS A 14 0.444 -3.834 -1.542 1.00 0.00 C ATOM 219 SG CYS A 14 1.710 -2.578 -1.266 1.00 0.00 S ATOM 0 H CYS A 14 0.850 -4.564 -3.933 1.00 0.00 H new ATOM 0 HA CYS A 14 2.012 -5.289 -1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.226 -3.518 -2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.164 -3.953 -0.645 1.00 0.00 H new ATOM 224 N CYS A 15 0.216 -6.863 -0.455 1.00 0.00 N ATOM 225 CA CYS A 15 -0.703 -7.946 -0.108 1.00 0.00 C ATOM 226 C CYS A 15 -2.128 -7.455 -0.325 1.00 0.00 C ATOM 227 O CYS A 15 -2.471 -6.340 0.014 1.00 0.00 O ATOM 228 CB CYS A 15 -0.476 -8.291 1.351 1.00 0.00 C ATOM 229 SG CYS A 15 1.251 -8.777 1.586 1.00 0.00 S ATOM 0 H CYS A 15 0.900 -6.625 0.263 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.536 -8.830 -0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.714 -7.434 1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.139 -9.102 1.653 1.00 0.00 H new ATOM 234 N CYS A 16 -2.957 -8.272 -0.901 1.00 0.00 N ATOM 235 CA CYS A 16 -4.350 -7.853 -1.157 1.00 0.00 C ATOM 236 C CYS A 16 -4.927 -7.184 0.093 1.00 0.00 C ATOM 237 O CYS A 16 -4.967 -7.767 1.159 1.00 0.00 O ATOM 238 CB CYS A 16 -5.163 -9.097 -1.499 1.00 0.00 C ATOM 239 SG CYS A 16 -5.545 -9.133 -3.270 1.00 0.00 S ATOM 0 H CYS A 16 -2.725 -9.217 -1.206 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.386 -7.140 -1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.605 -9.992 -1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.087 -9.106 -0.921 1.00 0.00 H new ATOM 244 N GLY A 17 -5.382 -5.965 -0.038 1.00 0.00 N ATOM 245 CA GLY A 17 -5.968 -5.249 1.134 1.00 0.00 C ATOM 246 C GLY A 17 -5.087 -4.059 1.522 1.00 0.00 C ATOM 247 O GLY A 17 -5.456 -3.263 2.358 1.00 0.00 O ATOM 0 H GLY A 17 -5.373 -5.433 -0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.973 -4.903 0.893 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.060 -5.933 1.978 1.00 0.00 H new ATOM 251 N TYR A 18 -3.925 -3.929 0.930 1.00 0.00 N ATOM 252 CA TYR A 18 -3.026 -2.781 1.280 1.00 0.00 C ATOM 253 C TYR A 18 -2.635 -2.010 0.090 1.00 0.00 C ATOM 254 O TYR A 18 -2.441 -2.592 -1.040 1.00 0.00 O ATOM 255 CB TYR A 18 -1.764 -3.307 1.965 1.00 0.00 C ATOM 256 CG TYR A 18 -2.129 -3.994 3.261 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.288 -3.239 4.430 1.00 0.00 C ATOM 258 CD2 TYR A 18 -2.302 -5.387 3.299 1.00 0.00 C ATOM 259 CE1 TYR A 18 -2.620 -3.870 5.633 1.00 0.00 C ATOM 260 CE2 TYR A 18 -2.634 -6.017 4.505 1.00 0.00 C ATOM 261 CZ TYR A 18 -2.793 -5.259 5.670 1.00 0.00 C ATOM 262 OH TYR A 18 -3.122 -5.881 6.857 1.00 0.00 O ATOM 0 H TYR A 18 -3.559 -4.565 0.221 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.579 -2.122 1.949 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.247 -4.005 1.307 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.076 -2.484 2.161 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.154 -2.168 4.402 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.179 -5.972 2.399 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.743 -3.286 6.533 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.767 -7.088 4.536 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.206 -6.846 6.708 1.00 0.00 H new ATOM 272 N ASN A 19 -2.509 -0.702 0.095 1.00 0.00 N ATOM 273 CA ASN A 19 -2.123 0.099 -1.112 1.00 0.00 C ATOM 274 C ASN A 19 -0.632 0.445 -1.024 1.00 0.00 C ATOM 275 O ASN A 19 -0.037 0.349 0.019 1.00 0.00 O ATOM 276 CB ASN A 19 -2.943 1.391 -1.149 1.00 0.00 C ATOM 277 CG ASN A 19 -2.554 2.207 -2.382 1.00 0.00 C ATOM 278 OD1 ASN A 19 -1.493 2.968 -2.337 1.00 0.00 O flip ATOM 279 ND2 ASN A 19 -3.218 2.151 -3.396 1.00 0.00 N flip ATOM 0 H ASN A 19 -2.666 -0.133 0.927 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.316 -0.478 -2.016 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.007 1.158 -1.175 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.766 1.973 -0.244 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -4.046 1.557 -3.431 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.948 2.698 -4.213 1.00 0.00 H new ATOM 286 N CYS A 20 -0.015 0.842 -2.105 1.00 0.00 N ATOM 287 CA CYS A 20 1.427 1.178 -2.051 1.00 0.00 C ATOM 288 C CYS A 20 1.603 2.665 -1.723 1.00 0.00 C ATOM 289 O CYS A 20 0.988 3.522 -2.325 1.00 0.00 O ATOM 290 CB CYS A 20 2.028 0.861 -3.413 1.00 0.00 C ATOM 291 SG CYS A 20 2.323 -0.918 -3.527 1.00 0.00 S ATOM 0 H CYS A 20 -0.452 0.946 -3.021 1.00 0.00 H new ATOM 0 HA CYS A 20 1.928 0.599 -1.275 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.353 1.182 -4.206 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.962 1.407 -3.549 1.00 0.00 H new ATOM 296 N VAL A 21 2.439 2.970 -0.762 1.00 0.00 N ATOM 297 CA VAL A 21 2.662 4.396 -0.373 1.00 0.00 C ATOM 298 C VAL A 21 4.168 4.643 -0.240 1.00 0.00 C ATOM 299 O VAL A 21 4.940 3.723 -0.071 1.00 0.00 O ATOM 300 CB VAL A 21 1.952 4.677 0.965 1.00 0.00 C ATOM 301 CG1 VAL A 21 2.933 4.536 2.135 1.00 0.00 C ATOM 302 CG2 VAL A 21 1.375 6.096 0.960 1.00 0.00 C ATOM 0 H VAL A 21 2.979 2.289 -0.228 1.00 0.00 H new ATOM 0 HA VAL A 21 2.254 5.063 -1.133 1.00 0.00 H new ATOM 0 HB VAL A 21 1.147 3.952 1.086 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.414 4.738 3.072 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.334 3.523 2.154 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.750 5.247 2.012 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.874 6.288 1.909 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.182 6.816 0.823 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.658 6.194 0.145 1.00 0.00 H new ATOM 312 N TYR A 22 4.592 5.876 -0.319 1.00 0.00 N ATOM 313 CA TYR A 22 6.049 6.178 -0.203 1.00 0.00 C ATOM 314 C TYR A 22 6.363 6.737 1.190 1.00 0.00 C ATOM 315 O TYR A 22 5.749 7.684 1.642 1.00 0.00 O ATOM 316 CB TYR A 22 6.421 7.215 -1.261 1.00 0.00 C ATOM 317 CG TYR A 22 7.920 7.354 -1.328 1.00 0.00 C ATOM 318 CD1 TYR A 22 8.682 6.387 -1.993 1.00 0.00 C ATOM 319 CD2 TYR A 22 8.547 8.454 -0.732 1.00 0.00 C ATOM 320 CE1 TYR A 22 10.073 6.519 -2.062 1.00 0.00 C ATOM 321 CE2 TYR A 22 9.938 8.586 -0.799 1.00 0.00 C ATOM 322 CZ TYR A 22 10.701 7.619 -1.465 1.00 0.00 C ATOM 323 OH TYR A 22 12.070 7.749 -1.535 1.00 0.00 O ATOM 0 H TYR A 22 3.992 6.689 -0.459 1.00 0.00 H new ATOM 0 HA TYR A 22 6.623 5.264 -0.353 1.00 0.00 H new ATOM 0 HB2 TYR A 22 6.030 6.914 -2.233 1.00 0.00 H new ATOM 0 HB3 TYR A 22 5.967 8.176 -1.018 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.196 5.539 -2.453 1.00 0.00 H new ATOM 0 HD2 TYR A 22 7.957 9.200 -0.221 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.662 5.773 -2.575 1.00 0.00 H new ATOM 0 HE2 TYR A 22 10.423 9.433 -0.337 1.00 0.00 H new ATOM 0 HH TYR A 22 12.336 8.615 -1.160 1.00 0.00 H new ATOM 333 N ALA A 23 7.319 6.163 1.872 1.00 0.00 N ATOM 334 CA ALA A 23 7.679 6.667 3.233 1.00 0.00 C ATOM 335 C ALA A 23 8.825 7.678 3.111 1.00 0.00 C ATOM 336 O ALA A 23 9.932 7.334 2.747 1.00 0.00 O ATOM 337 CB ALA A 23 8.121 5.494 4.111 1.00 0.00 C ATOM 0 H ALA A 23 7.867 5.367 1.546 1.00 0.00 H new ATOM 0 HA ALA A 23 6.813 7.150 3.686 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.384 5.861 5.103 1.00 0.00 H new ATOM 0 HB2 ALA A 23 7.306 4.774 4.194 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.988 5.010 3.662 1.00 0.00 H new ATOM 343 N TRP A 24 8.564 8.923 3.407 1.00 0.00 N ATOM 344 CA TRP A 24 9.634 9.958 3.302 1.00 0.00 C ATOM 345 C TRP A 24 10.872 9.544 4.110 1.00 0.00 C ATOM 346 O TRP A 24 11.847 10.265 4.168 1.00 0.00 O ATOM 347 CB TRP A 24 9.105 11.303 3.808 1.00 0.00 C ATOM 348 CG TRP A 24 8.873 11.243 5.283 1.00 0.00 C ATOM 349 CD1 TRP A 24 7.853 10.589 5.884 1.00 0.00 C ATOM 350 CD2 TRP A 24 9.649 11.862 6.351 1.00 0.00 C ATOM 351 NE1 TRP A 24 7.956 10.763 7.252 1.00 0.00 N ATOM 352 CE2 TRP A 24 9.047 11.540 7.589 1.00 0.00 C ATOM 353 CE3 TRP A 24 10.807 12.662 6.363 1.00 0.00 C ATOM 354 CZ2 TRP A 24 9.572 11.996 8.798 1.00 0.00 C ATOM 355 CZ3 TRP A 24 11.338 13.123 7.580 1.00 0.00 C ATOM 356 CH2 TRP A 24 10.722 12.791 8.794 1.00 0.00 C ATOM 0 H TRP A 24 7.656 9.269 3.717 1.00 0.00 H new ATOM 0 HA TRP A 24 9.923 10.054 2.255 1.00 0.00 H new ATOM 0 HB2 TRP A 24 9.819 12.093 3.576 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.176 11.553 3.296 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.084 10.024 5.378 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.305 10.366 7.930 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.290 12.923 5.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.093 11.737 9.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 12.226 13.737 7.579 1.00 0.00 H new ATOM 0 HH2 TRP A 24 11.135 13.149 9.725 1.00 0.00 H new ATOM 367 N TYR A 25 10.851 8.386 4.725 1.00 0.00 N ATOM 368 CA TYR A 25 12.038 7.935 5.515 1.00 0.00 C ATOM 369 C TYR A 25 12.503 6.573 4.993 1.00 0.00 C ATOM 370 O TYR A 25 11.717 5.780 4.516 1.00 0.00 O ATOM 371 CB TYR A 25 11.666 7.825 6.998 1.00 0.00 C ATOM 372 CG TYR A 25 10.425 6.979 7.159 1.00 0.00 C ATOM 373 CD1 TYR A 25 10.530 5.590 7.283 1.00 0.00 C ATOM 374 CD2 TYR A 25 9.167 7.591 7.192 1.00 0.00 C ATOM 375 CE1 TYR A 25 9.376 4.811 7.440 1.00 0.00 C ATOM 376 CE2 TYR A 25 8.013 6.814 7.348 1.00 0.00 C ATOM 377 CZ TYR A 25 8.118 5.423 7.472 1.00 0.00 C ATOM 378 OH TYR A 25 6.980 4.658 7.627 1.00 0.00 O ATOM 0 H TYR A 25 10.065 7.736 4.714 1.00 0.00 H new ATOM 0 HA TYR A 25 12.844 8.661 5.407 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.492 7.384 7.557 1.00 0.00 H new ATOM 0 HB3 TYR A 25 11.495 8.818 7.413 1.00 0.00 H new ATOM 0 HD1 TYR A 25 11.501 5.118 7.258 1.00 0.00 H new ATOM 0 HD2 TYR A 25 9.086 8.664 7.097 1.00 0.00 H new ATOM 0 HE1 TYR A 25 9.457 3.738 7.536 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.042 7.287 7.373 1.00 0.00 H new ATOM 0 HH TYR A 25 6.192 5.241 7.629 1.00 0.00 H new ATOM 388 N ASN A 26 13.780 6.309 5.060 1.00 0.00 N ATOM 389 CA ASN A 26 14.307 5.013 4.548 1.00 0.00 C ATOM 390 C ASN A 26 13.857 4.837 3.090 1.00 0.00 C ATOM 391 O ASN A 26 13.905 3.758 2.533 1.00 0.00 O ATOM 392 CB ASN A 26 13.809 3.862 5.442 1.00 0.00 C ATOM 393 CG ASN A 26 12.732 3.050 4.729 1.00 0.00 C ATOM 394 OD1 ASN A 26 13.024 2.040 4.122 1.00 0.00 O ATOM 395 ND2 ASN A 26 11.493 3.448 4.782 1.00 0.00 N ATOM 0 H ASN A 26 14.483 6.938 5.449 1.00 0.00 H new ATOM 0 HA ASN A 26 15.397 5.004 4.576 1.00 0.00 H new ATOM 0 HB2 ASN A 26 14.644 3.214 5.707 1.00 0.00 H new ATOM 0 HB3 ASN A 26 13.411 4.265 6.373 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.764 2.911 4.313 1.00 0.00 H new ATOM 0 HD22 ASN A 26 11.252 4.297 5.293 1.00 0.00 H new ATOM 402 N GLN A 27 13.445 5.919 2.477 1.00 0.00 N ATOM 403 CA GLN A 27 12.999 5.901 1.045 1.00 0.00 C ATOM 404 C GLN A 27 12.508 4.510 0.628 1.00 0.00 C ATOM 405 O GLN A 27 13.091 3.867 -0.223 1.00 0.00 O ATOM 406 CB GLN A 27 14.178 6.313 0.161 1.00 0.00 C ATOM 407 CG GLN A 27 14.751 7.638 0.672 1.00 0.00 C ATOM 408 CD GLN A 27 13.669 8.719 0.644 1.00 0.00 C ATOM 409 OE1 GLN A 27 13.357 9.258 -0.399 1.00 0.00 O ATOM 410 NE2 GLN A 27 13.069 9.052 1.755 1.00 0.00 N ATOM 0 H GLN A 27 13.397 6.837 2.919 1.00 0.00 H new ATOM 0 HA GLN A 27 12.168 6.597 0.928 1.00 0.00 H new ATOM 0 HB2 GLN A 27 14.947 5.541 0.176 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.853 6.419 -0.874 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.127 7.514 1.688 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.596 7.941 0.054 1.00 0.00 H new ATOM 0 HE21 GLN A 27 13.330 8.600 2.631 1.00 0.00 H new ATOM 0 HE22 GLN A 27 12.339 9.764 1.747 1.00 0.00 H new ATOM 419 N GLN A 28 11.435 4.046 1.211 1.00 0.00 N ATOM 420 CA GLN A 28 10.892 2.703 0.846 1.00 0.00 C ATOM 421 C GLN A 28 9.382 2.802 0.611 1.00 0.00 C ATOM 422 O GLN A 28 8.719 3.670 1.142 1.00 0.00 O ATOM 423 CB GLN A 28 11.166 1.719 1.987 1.00 0.00 C ATOM 424 CG GLN A 28 10.516 0.366 1.684 1.00 0.00 C ATOM 425 CD GLN A 28 10.820 -0.609 2.821 1.00 0.00 C ATOM 426 OE1 GLN A 28 9.831 -1.199 3.437 1.00 0.00 O flip ATOM 427 NE2 GLN A 28 11.966 -0.832 3.156 1.00 0.00 N flip ATOM 0 H GLN A 28 10.907 4.542 1.929 1.00 0.00 H new ATOM 0 HA GLN A 28 11.376 2.353 -0.066 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.241 1.593 2.119 1.00 0.00 H new ATOM 0 HB3 GLN A 28 10.775 2.118 2.923 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.438 0.485 1.571 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.894 -0.029 0.741 1.00 0.00 H new ATOM 0 HE21 GLN A 28 12.737 -0.370 2.674 1.00 0.00 H new ATOM 0 HE22 GLN A 28 12.157 -1.481 3.919 1.00 0.00 H new ATOM 436 N SER A 29 8.830 1.902 -0.159 1.00 0.00 N ATOM 437 CA SER A 29 7.359 1.930 -0.402 1.00 0.00 C ATOM 438 C SER A 29 6.685 1.076 0.671 1.00 0.00 C ATOM 439 O SER A 29 6.949 -0.098 0.780 1.00 0.00 O ATOM 440 CB SER A 29 7.056 1.338 -1.776 1.00 0.00 C ATOM 441 OG SER A 29 7.865 1.977 -2.756 1.00 0.00 O ATOM 0 H SER A 29 9.334 1.150 -0.629 1.00 0.00 H new ATOM 0 HA SER A 29 6.991 2.955 -0.365 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.249 0.265 -1.772 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.001 1.471 -2.017 1.00 0.00 H new ATOM 0 HG SER A 29 7.672 1.596 -3.638 1.00 0.00 H new ATOM 447 N SER A 30 5.836 1.652 1.480 1.00 0.00 N ATOM 448 CA SER A 30 5.184 0.871 2.557 1.00 0.00 C ATOM 449 C SER A 30 3.733 0.541 2.200 1.00 0.00 C ATOM 450 O SER A 30 2.933 1.418 1.934 1.00 0.00 O ATOM 451 CB SER A 30 5.215 1.683 3.851 1.00 0.00 C ATOM 452 OG SER A 30 4.417 1.033 4.832 1.00 0.00 O ATOM 0 H SER A 30 5.568 2.635 1.436 1.00 0.00 H new ATOM 0 HA SER A 30 5.726 -0.066 2.683 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.240 1.782 4.207 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.841 2.691 3.671 1.00 0.00 H new ATOM 0 HG SER A 30 4.436 1.550 5.664 1.00 0.00 H new ATOM 458 N CYS A 31 3.378 -0.718 2.210 1.00 0.00 N ATOM 459 CA CYS A 31 1.972 -1.092 1.890 1.00 0.00 C ATOM 460 C CYS A 31 1.047 -0.584 3.001 1.00 0.00 C ATOM 461 O CYS A 31 1.168 -0.966 4.148 1.00 0.00 O ATOM 462 CB CYS A 31 1.839 -2.617 1.780 1.00 0.00 C ATOM 463 SG CYS A 31 2.759 -3.216 0.344 1.00 0.00 S ATOM 0 H CYS A 31 3.999 -1.498 2.425 1.00 0.00 H new ATOM 0 HA CYS A 31 1.694 -0.641 0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.216 -3.090 2.687 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.788 -2.893 1.690 1.00 0.00 H new ATOM 468 N GLU A 32 0.121 0.270 2.664 1.00 0.00 N ATOM 469 CA GLU A 32 -0.826 0.806 3.678 1.00 0.00 C ATOM 470 C GLU A 32 -2.193 0.990 3.010 1.00 0.00 C ATOM 471 O GLU A 32 -2.326 1.685 2.024 1.00 0.00 O ATOM 472 CB GLU A 32 -0.280 2.141 4.220 1.00 0.00 C ATOM 473 CG GLU A 32 -1.045 3.323 3.626 1.00 0.00 C ATOM 474 CD GLU A 32 -0.488 4.629 4.198 1.00 0.00 C ATOM 475 OE1 GLU A 32 0.320 4.557 5.109 1.00 0.00 O ATOM 476 OE2 GLU A 32 -0.879 5.679 3.714 1.00 0.00 O ATOM 0 H GLU A 32 -0.020 0.623 1.717 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.935 0.120 4.518 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.363 2.158 5.307 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.779 2.230 3.979 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.953 3.321 2.540 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.107 3.236 3.857 1.00 0.00 H new ATOM 483 N ARG A 33 -3.208 0.350 3.513 1.00 0.00 N ATOM 484 CA ARG A 33 -4.549 0.497 2.881 1.00 0.00 C ATOM 485 C ARG A 33 -5.107 1.896 3.146 1.00 0.00 C ATOM 486 O ARG A 33 -4.613 2.628 3.979 1.00 0.00 O ATOM 487 CB ARG A 33 -5.513 -0.566 3.424 1.00 0.00 C ATOM 488 CG ARG A 33 -6.694 -0.780 2.450 1.00 0.00 C ATOM 489 CD ARG A 33 -6.196 -0.861 0.996 1.00 0.00 C ATOM 490 NE ARG A 33 -7.106 -1.720 0.186 1.00 0.00 N ATOM 491 CZ ARG A 33 -7.194 -1.536 -1.105 1.00 0.00 C ATOM 492 NH1 ARG A 33 -6.554 -0.549 -1.673 1.00 0.00 N ATOM 493 NH2 ARG A 33 -7.925 -2.333 -1.827 1.00 0.00 N ATOM 0 H ARG A 33 -3.171 -0.264 4.327 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.444 0.358 1.805 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.981 -1.506 3.571 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.890 -0.258 4.399 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.223 -1.697 2.709 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.407 0.039 2.550 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.148 0.139 0.564 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.185 -1.267 0.973 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.658 -2.449 0.638 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.984 0.081 -1.109 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.625 -0.408 -2.681 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.430 -3.102 -1.386 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.994 -2.189 -2.834 1.00 0.00 H new ATOM 507 N LYS A 34 -6.147 2.260 2.443 1.00 0.00 N ATOM 508 CA LYS A 34 -6.771 3.589 2.635 1.00 0.00 C ATOM 509 C LYS A 34 -8.273 3.399 2.882 1.00 0.00 C ATOM 510 O LYS A 34 -9.095 4.142 2.381 1.00 0.00 O ATOM 511 CB LYS A 34 -6.551 4.463 1.387 1.00 0.00 C ATOM 512 CG LYS A 34 -5.975 3.613 0.249 1.00 0.00 C ATOM 513 CD LYS A 34 -6.067 4.378 -1.085 1.00 0.00 C ATOM 514 CE LYS A 34 -6.783 3.513 -2.127 1.00 0.00 C ATOM 515 NZ LYS A 34 -8.110 3.094 -1.592 1.00 0.00 N ATOM 0 H LYS A 34 -6.593 1.678 1.734 1.00 0.00 H new ATOM 0 HA LYS A 34 -6.315 4.087 3.491 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.494 4.912 1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.871 5.282 1.621 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.936 3.363 0.462 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -6.521 2.672 0.176 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.607 5.314 -0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.068 4.637 -1.437 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.912 4.072 -3.054 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.181 2.636 -2.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -8.801 3.056 -2.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -8.027 2.154 -1.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -8.429 3.780 -0.878 1.00 0.00 H new ATOM 529 N TRP A 35 -8.639 2.409 3.648 1.00 0.00 N ATOM 530 CA TRP A 35 -10.086 2.174 3.922 1.00 0.00 C ATOM 531 C TRP A 35 -10.809 1.936 2.598 1.00 0.00 C ATOM 532 O TRP A 35 -10.956 0.813 2.158 1.00 0.00 O ATOM 533 CB TRP A 35 -10.685 3.386 4.668 1.00 0.00 C ATOM 534 CG TRP A 35 -9.589 4.341 5.027 1.00 0.00 C ATOM 535 CD1 TRP A 35 -8.543 4.051 5.834 1.00 0.00 C ATOM 536 CD2 TRP A 35 -9.400 5.718 4.590 1.00 0.00 C ATOM 537 NE1 TRP A 35 -7.728 5.166 5.929 1.00 0.00 N ATOM 538 CE2 TRP A 35 -8.214 6.218 5.181 1.00 0.00 C ATOM 539 CE3 TRP A 35 -10.136 6.575 3.753 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -7.774 7.521 4.946 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -9.695 7.888 3.514 1.00 0.00 C ATOM 542 CH2 TRP A 35 -8.516 8.359 4.112 1.00 0.00 C ATOM 0 H TRP A 35 -8.000 1.752 4.096 1.00 0.00 H new ATOM 0 HA TRP A 35 -10.208 1.296 4.556 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -11.425 3.884 4.041 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -11.202 3.054 5.568 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -8.372 3.104 6.324 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -6.873 5.205 6.484 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -11.046 6.222 3.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -6.865 7.879 5.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -10.266 8.537 2.867 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -8.183 9.370 3.927 1.00 0.00 H new ATOM 553 N LYS A 36 -11.241 2.986 1.964 1.00 0.00 N ATOM 554 CA LYS A 36 -11.948 2.868 0.650 1.00 0.00 C ATOM 555 C LYS A 36 -12.230 1.399 0.325 1.00 0.00 C ATOM 556 O LYS A 36 -11.533 0.782 -0.455 1.00 0.00 O ATOM 557 CB LYS A 36 -11.066 3.492 -0.436 1.00 0.00 C ATOM 558 CG LYS A 36 -11.512 4.937 -0.685 1.00 0.00 C ATOM 559 CD LYS A 36 -10.520 5.633 -1.619 1.00 0.00 C ATOM 560 CE LYS A 36 -10.987 7.068 -1.880 1.00 0.00 C ATOM 561 NZ LYS A 36 -9.814 7.913 -2.241 1.00 0.00 N ATOM 0 H LYS A 36 -11.135 3.942 2.303 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.903 3.391 0.698 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -10.021 3.470 -0.128 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -11.139 2.913 -1.357 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -12.509 4.949 -1.125 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -11.575 5.476 0.260 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.526 5.638 -1.173 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.444 5.087 -2.559 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -11.721 7.082 -2.686 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -11.479 7.469 -0.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.130 8.888 -2.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.129 7.908 -1.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.364 7.534 -3.098 1.00 0.00 H new ATOM 575 N TYR A 37 -13.239 0.836 0.930 1.00 0.00 N ATOM 576 CA TYR A 37 -13.560 -0.595 0.670 1.00 0.00 C ATOM 577 C TYR A 37 -13.747 -0.821 -0.833 1.00 0.00 C ATOM 578 O TYR A 37 -14.850 -0.907 -1.337 1.00 0.00 O ATOM 579 CB TYR A 37 -14.843 -0.973 1.418 1.00 0.00 C ATOM 580 CG TYR A 37 -14.758 -0.526 2.865 1.00 0.00 C ATOM 581 CD1 TYR A 37 -13.514 -0.403 3.513 1.00 0.00 C ATOM 582 CD2 TYR A 37 -15.935 -0.236 3.567 1.00 0.00 C ATOM 583 CE1 TYR A 37 -13.458 0.010 4.850 1.00 0.00 C ATOM 584 CE2 TYR A 37 -15.875 0.175 4.904 1.00 0.00 C ATOM 585 CZ TYR A 37 -14.638 0.297 5.544 1.00 0.00 C ATOM 586 OH TYR A 37 -14.581 0.702 6.862 1.00 0.00 O ATOM 0 H TYR A 37 -13.855 1.305 1.593 1.00 0.00 H new ATOM 0 HA TYR A 37 -12.739 -1.220 1.022 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -15.703 -0.508 0.936 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -14.995 -2.051 1.371 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -12.603 -0.627 2.979 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -16.892 -0.330 3.075 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -12.503 0.107 5.345 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -16.785 0.398 5.441 1.00 0.00 H new ATOM 0 HH TYR A 37 -15.489 0.862 7.195 1.00 0.00 H new ATOM 596 N LEU A 38 -12.658 -0.927 -1.542 1.00 0.00 N ATOM 597 CA LEU A 38 -12.708 -1.157 -3.007 1.00 0.00 C ATOM 598 C LEU A 38 -13.507 -2.438 -3.286 1.00 0.00 C ATOM 599 O LEU A 38 -14.065 -3.038 -2.389 1.00 0.00 O ATOM 600 CB LEU A 38 -11.238 -1.254 -3.507 1.00 0.00 C ATOM 601 CG LEU A 38 -10.977 -2.506 -4.375 1.00 0.00 C ATOM 602 CD1 LEU A 38 -11.183 -2.183 -5.864 1.00 0.00 C ATOM 603 CD2 LEU A 38 -9.535 -2.977 -4.162 1.00 0.00 C ATOM 0 H LEU A 38 -11.716 -0.862 -1.156 1.00 0.00 H new ATOM 0 HA LEU A 38 -13.209 -0.346 -3.536 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -10.997 -0.362 -4.084 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -10.568 -1.268 -2.647 1.00 0.00 H new ATOM 0 HG LEU A 38 -11.677 -3.288 -4.081 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -10.995 -3.076 -6.460 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -12.208 -1.849 -6.025 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -10.493 -1.395 -6.164 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -9.347 -3.860 -4.773 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -8.846 -2.183 -4.451 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -9.384 -3.224 -3.111 1.00 0.00 H new ATOM 615 N PHE A 39 -13.565 -2.866 -4.518 1.00 0.00 N ATOM 616 CA PHE A 39 -14.319 -4.102 -4.844 1.00 0.00 C ATOM 617 C PHE A 39 -13.964 -4.565 -6.261 1.00 0.00 C ATOM 618 O PHE A 39 -14.509 -4.102 -7.244 1.00 0.00 O ATOM 619 CB PHE A 39 -15.815 -3.815 -4.758 1.00 0.00 C ATOM 620 CG PHE A 39 -16.587 -5.104 -4.925 1.00 0.00 C ATOM 621 CD1 PHE A 39 -16.452 -6.129 -3.979 1.00 0.00 C ATOM 622 CD2 PHE A 39 -17.432 -5.280 -6.029 1.00 0.00 C ATOM 623 CE1 PHE A 39 -17.161 -7.326 -4.134 1.00 0.00 C ATOM 624 CE2 PHE A 39 -18.141 -6.479 -6.184 1.00 0.00 C ATOM 625 CZ PHE A 39 -18.005 -7.502 -5.237 1.00 0.00 C ATOM 0 H PHE A 39 -13.120 -2.408 -5.313 1.00 0.00 H new ATOM 0 HA PHE A 39 -14.056 -4.887 -4.135 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -16.054 -3.358 -3.798 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -16.104 -3.103 -5.531 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -15.800 -5.995 -3.129 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -17.537 -4.492 -6.760 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -17.057 -8.114 -3.403 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -18.793 -6.614 -7.034 1.00 0.00 H new ATOM 0 HZ PHE A 39 -18.551 -8.426 -5.358 1.00 0.00 H new ATOM 635 N THR A 40 -13.055 -5.500 -6.346 1.00 0.00 N ATOM 636 CA THR A 40 -12.619 -6.064 -7.657 1.00 0.00 C ATOM 637 C THR A 40 -11.978 -7.419 -7.366 1.00 0.00 C ATOM 638 O THR A 40 -10.959 -7.502 -6.709 1.00 0.00 O ATOM 639 CB THR A 40 -11.576 -5.150 -8.321 1.00 0.00 C ATOM 640 OG1 THR A 40 -10.696 -4.639 -7.329 1.00 0.00 O ATOM 641 CG2 THR A 40 -12.268 -3.992 -9.045 1.00 0.00 C ATOM 0 H THR A 40 -12.584 -5.907 -5.538 1.00 0.00 H new ATOM 0 HA THR A 40 -13.471 -6.154 -8.331 1.00 0.00 H new ATOM 0 HB THR A 40 -11.009 -5.729 -9.050 1.00 0.00 H new ATOM 0 HG1 THR A 40 -10.415 -5.366 -6.735 1.00 0.00 H new ATOM 0 HG21 THR A 40 -11.517 -3.353 -9.510 1.00 0.00 H new ATOM 0 HG22 THR A 40 -12.933 -4.388 -9.812 1.00 0.00 H new ATOM 0 HG23 THR A 40 -12.847 -3.409 -8.329 1.00 0.00 H new ATOM 649 N GLY A 41 -12.577 -8.484 -7.813 1.00 0.00 N ATOM 650 CA GLY A 41 -12.003 -9.823 -7.509 1.00 0.00 C ATOM 651 C GLY A 41 -12.148 -10.064 -6.006 1.00 0.00 C ATOM 652 O GLY A 41 -13.180 -9.785 -5.428 1.00 0.00 O ATOM 0 H GLY A 41 -13.431 -8.488 -8.371 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -12.523 -10.598 -8.072 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.954 -9.865 -7.803 1.00 0.00 H new ATOM 656 N GLU A 42 -11.132 -10.564 -5.359 1.00 0.00 N ATOM 657 CA GLU A 42 -11.239 -10.797 -3.889 1.00 0.00 C ATOM 658 C GLU A 42 -9.891 -10.527 -3.222 1.00 0.00 C ATOM 659 O GLU A 42 -9.027 -11.380 -3.188 1.00 0.00 O ATOM 660 CB GLU A 42 -11.642 -12.248 -3.625 1.00 0.00 C ATOM 661 CG GLU A 42 -11.858 -12.447 -2.123 1.00 0.00 C ATOM 662 CD GLU A 42 -12.308 -13.883 -1.858 1.00 0.00 C ATOM 663 OE1 GLU A 42 -12.682 -14.551 -2.809 1.00 0.00 O ATOM 664 OE2 GLU A 42 -12.272 -14.293 -0.709 1.00 0.00 O ATOM 0 H GLU A 42 -10.238 -10.820 -5.779 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.992 -10.125 -3.479 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -12.554 -12.489 -4.170 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -10.867 -12.924 -3.985 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -10.935 -12.238 -1.581 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -12.608 -11.746 -1.757 1.00 0.00 H new ATOM 671 N CYS A 43 -9.702 -9.354 -2.677 1.00 0.00 N ATOM 672 CA CYS A 43 -8.417 -9.050 -2.002 1.00 0.00 C ATOM 673 C CYS A 43 -8.590 -9.240 -0.492 1.00 0.00 C ATOM 674 O CYS A 43 -8.116 -10.242 0.018 1.00 0.00 O ATOM 675 CB CYS A 43 -8.020 -7.600 -2.294 1.00 0.00 C ATOM 676 SG CYS A 43 -6.733 -7.522 -3.575 1.00 0.00 S ATOM 677 OXT CYS A 43 -9.188 -8.377 0.129 1.00 0.00 O ATOM 0 H CYS A 43 -10.385 -8.597 -2.673 1.00 0.00 H new ATOM 0 HA CYS A 43 -7.638 -9.718 -2.370 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.896 -7.038 -2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.658 -7.127 -1.381 1.00 0.00 H new TER 683 CYS A 43