USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=11 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 25 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 28 GLN : amide:sc= -8.37! C(o=-8.4!,f=-20!) USER MOD Single : A 1 CYS N :NH3+ -157:sc= 0.119 (180deg=0.0451) USER MOD Single : A 3 SER OG : rot 35:sc= 0.61! USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -96:sc= -3.83! (180deg=-5.5!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -12.3! C(o=-12!,f=-15!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.267 X(o=-0.27,f=-0.024) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.092 F(o=-2.2!,f=-0.092) USER MOD Single : A 29 SER OG : rot -172:sc= -1.04 USER MOD Single : A 30 SER OG : rot 143:sc= 0.651 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 90:sc= -0.0542 USER MOD Single : A 40 THR OG1 : rot 137:sc= 0.66 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.617 -10.233 -0.846 1.00 0.00 N ATOM 2 CA CYS A 1 3.712 -9.051 -0.837 1.00 0.00 C ATOM 3 C CYS A 1 3.823 -8.321 0.505 1.00 0.00 C ATOM 4 O CYS A 1 3.680 -8.921 1.553 1.00 0.00 O ATOM 5 CB CYS A 1 2.263 -9.519 -1.019 1.00 0.00 C ATOM 6 SG CYS A 1 1.755 -10.463 0.442 1.00 0.00 S ATOM 0 H1 CYS A 1 4.843 -10.490 -1.828 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.495 -10.002 -0.338 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.147 -11.034 -0.378 1.00 0.00 H new ATOM 0 HA CYS A 1 3.997 -8.380 -1.647 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.606 -8.661 -1.159 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.177 -10.136 -1.914 1.00 0.00 H new ATOM 13 N GLY A 2 4.057 -7.032 0.498 1.00 0.00 N ATOM 14 CA GLY A 2 4.142 -6.299 1.792 1.00 0.00 C ATOM 15 C GLY A 2 2.741 -6.226 2.408 1.00 0.00 C ATOM 16 O GLY A 2 1.764 -5.989 1.724 1.00 0.00 O ATOM 0 H GLY A 2 4.191 -6.464 -0.339 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.827 -6.808 2.470 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.538 -5.296 1.633 1.00 0.00 H new ATOM 20 N SER A 3 2.636 -6.425 3.695 1.00 0.00 N ATOM 21 CA SER A 3 1.303 -6.366 4.368 1.00 0.00 C ATOM 22 C SER A 3 1.160 -5.005 5.056 1.00 0.00 C ATOM 23 O SER A 3 1.551 -3.992 4.519 1.00 0.00 O ATOM 24 CB SER A 3 1.219 -7.475 5.416 1.00 0.00 C ATOM 25 OG SER A 3 0.050 -7.293 6.204 1.00 0.00 O ATOM 0 H SER A 3 3.421 -6.627 4.314 1.00 0.00 H new ATOM 0 HA SER A 3 0.507 -6.498 3.635 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.194 -8.450 4.929 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.105 -7.458 6.051 1.00 0.00 H new ATOM 0 HG SER A 3 -0.670 -6.935 5.644 1.00 0.00 H new ATOM 31 N LYS A 4 0.625 -4.964 6.244 1.00 0.00 N ATOM 32 CA LYS A 4 0.494 -3.651 6.941 1.00 0.00 C ATOM 33 C LYS A 4 1.900 -3.086 7.138 1.00 0.00 C ATOM 34 O LYS A 4 2.780 -3.767 7.623 1.00 0.00 O ATOM 35 CB LYS A 4 -0.181 -3.864 8.307 1.00 0.00 C ATOM 36 CG LYS A 4 -0.886 -2.579 8.781 1.00 0.00 C ATOM 37 CD LYS A 4 0.126 -1.658 9.469 1.00 0.00 C ATOM 38 CE LYS A 4 -0.572 -0.410 10.011 1.00 0.00 C ATOM 39 NZ LYS A 4 0.433 0.469 10.675 1.00 0.00 N ATOM 0 H LYS A 4 0.276 -5.772 6.759 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.112 -2.960 6.355 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.905 -4.675 8.236 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.565 -4.166 9.042 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.339 -2.067 7.932 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.692 -2.828 9.471 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.617 -2.191 10.284 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.904 -1.369 8.762 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.062 0.128 9.199 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.349 -0.694 10.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.039 1.319 11.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.881 -0.047 11.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.159 0.749 9.985 1.00 0.00 H new ATOM 53 N ARG A 5 2.130 -1.861 6.739 1.00 0.00 N ATOM 54 CA ARG A 5 3.484 -1.267 6.872 1.00 0.00 C ATOM 55 C ARG A 5 4.521 -2.310 6.481 1.00 0.00 C ATOM 56 O ARG A 5 4.990 -3.096 7.278 1.00 0.00 O ATOM 57 CB ARG A 5 3.731 -0.742 8.299 1.00 0.00 C ATOM 58 CG ARG A 5 3.586 -1.856 9.343 1.00 0.00 C ATOM 59 CD ARG A 5 3.810 -1.272 10.735 1.00 0.00 C ATOM 60 NE ARG A 5 3.343 -2.248 11.756 1.00 0.00 N ATOM 61 CZ ARG A 5 4.137 -3.191 12.178 1.00 0.00 C ATOM 62 NH1 ARG A 5 5.356 -3.273 11.719 1.00 0.00 N ATOM 63 NH2 ARG A 5 3.714 -4.049 13.061 1.00 0.00 N ATOM 0 H ARG A 5 1.429 -1.247 6.324 1.00 0.00 H new ATOM 0 HA ARG A 5 3.565 -0.409 6.204 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.731 -0.312 8.361 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.025 0.059 8.520 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.594 -2.304 9.279 1.00 0.00 H new ATOM 0 HG3 ARG A 5 4.307 -2.649 9.148 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.867 -1.050 10.883 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.269 -0.332 10.839 1.00 0.00 H new ATOM 0 HE ARG A 5 2.396 -2.179 12.128 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.688 -2.599 11.029 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.977 -4.011 12.050 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.762 -3.983 13.422 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.334 -4.788 13.392 1.00 0.00 H new ATOM 77 N ALA A 6 4.865 -2.320 5.232 1.00 0.00 N ATOM 78 CA ALA A 6 5.858 -3.313 4.735 1.00 0.00 C ATOM 79 C ALA A 6 6.274 -2.945 3.310 1.00 0.00 C ATOM 80 O ALA A 6 5.480 -2.512 2.498 1.00 0.00 O ATOM 81 CB ALA A 6 5.228 -4.710 4.748 1.00 0.00 C ATOM 0 H ALA A 6 4.502 -1.681 4.525 1.00 0.00 H new ATOM 0 HA ALA A 6 6.738 -3.308 5.379 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.952 -5.439 4.385 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.934 -4.967 5.766 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.349 -4.719 4.103 1.00 0.00 H new ATOM 87 N TRP A 7 7.544 -3.080 3.037 1.00 0.00 N ATOM 88 CA TRP A 7 8.104 -2.710 1.707 1.00 0.00 C ATOM 89 C TRP A 7 7.265 -3.265 0.550 1.00 0.00 C ATOM 90 O TRP A 7 6.941 -4.434 0.500 1.00 0.00 O ATOM 91 CB TRP A 7 9.540 -3.244 1.614 1.00 0.00 C ATOM 92 CG TRP A 7 9.866 -3.622 0.202 1.00 0.00 C ATOM 93 CD1 TRP A 7 9.664 -2.843 -0.887 1.00 0.00 C ATOM 94 CD2 TRP A 7 10.452 -4.859 -0.284 1.00 0.00 C ATOM 95 NE1 TRP A 7 10.085 -3.531 -2.011 1.00 0.00 N ATOM 96 CE2 TRP A 7 10.581 -4.778 -1.689 1.00 0.00 C ATOM 97 CE3 TRP A 7 10.880 -6.034 0.354 1.00 0.00 C ATOM 98 CZ2 TRP A 7 11.116 -5.827 -2.434 1.00 0.00 C ATOM 99 CZ3 TRP A 7 11.419 -7.093 -0.391 1.00 0.00 C ATOM 100 CH2 TRP A 7 11.537 -6.990 -1.784 1.00 0.00 C ATOM 0 H TRP A 7 8.232 -3.440 3.698 1.00 0.00 H new ATOM 0 HA TRP A 7 8.090 -1.624 1.619 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.240 -2.486 1.965 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.655 -4.111 2.265 1.00 0.00 H new ATOM 0 HD1 TRP A 7 9.243 -1.848 -0.879 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.035 -3.162 -2.961 1.00 0.00 H new ATOM 0 HE3 TRP A 7 10.794 -6.123 1.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 11.205 -5.742 -3.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 11.745 -7.992 0.111 1.00 0.00 H new ATOM 0 HH2 TRP A 7 11.953 -7.808 -2.354 1.00 0.00 H new ATOM 111 N CYS A 8 6.955 -2.416 -0.400 1.00 0.00 N ATOM 112 CA CYS A 8 6.178 -2.845 -1.606 1.00 0.00 C ATOM 113 C CYS A 8 7.028 -2.550 -2.853 1.00 0.00 C ATOM 114 O CYS A 8 7.830 -1.638 -2.856 1.00 0.00 O ATOM 115 CB CYS A 8 4.876 -2.038 -1.696 1.00 0.00 C ATOM 116 SG CYS A 8 4.839 -1.074 -3.233 1.00 0.00 S ATOM 0 H CYS A 8 7.211 -1.429 -0.390 1.00 0.00 H new ATOM 0 HA CYS A 8 5.942 -3.907 -1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.019 -2.711 -1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.793 -1.371 -0.838 1.00 0.00 H new ATOM 121 N LYS A 9 6.848 -3.289 -3.916 1.00 0.00 N ATOM 122 CA LYS A 9 7.634 -3.014 -5.161 1.00 0.00 C ATOM 123 C LYS A 9 6.770 -2.189 -6.128 1.00 0.00 C ATOM 124 O LYS A 9 7.270 -1.431 -6.939 1.00 0.00 O ATOM 125 CB LYS A 9 8.023 -4.343 -5.819 1.00 0.00 C ATOM 126 CG LYS A 9 9.155 -4.111 -6.844 1.00 0.00 C ATOM 127 CD LYS A 9 10.507 -4.616 -6.288 1.00 0.00 C ATOM 128 CE LYS A 9 11.410 -3.432 -5.911 1.00 0.00 C ATOM 129 NZ LYS A 9 10.959 -2.844 -4.617 1.00 0.00 N ATOM 0 H LYS A 9 6.194 -4.069 -3.979 1.00 0.00 H new ATOM 0 HA LYS A 9 8.538 -2.457 -4.915 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.349 -5.053 -5.059 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.156 -4.781 -6.314 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.922 -4.629 -7.774 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.227 -3.049 -7.080 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.336 -5.243 -5.413 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.004 -5.237 -7.033 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.445 -3.764 -5.829 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.379 -2.675 -6.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.336 -2.032 -4.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.439 -3.561 -4.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.787 -2.528 -4.072 1.00 0.00 H new ATOM 143 N GLU A 10 5.471 -2.347 -6.048 1.00 0.00 N ATOM 144 CA GLU A 10 4.538 -1.598 -6.956 1.00 0.00 C ATOM 145 C GLU A 10 3.245 -1.253 -6.204 1.00 0.00 C ATOM 146 O GLU A 10 3.059 -1.606 -5.058 1.00 0.00 O ATOM 147 CB GLU A 10 4.162 -2.471 -8.164 1.00 0.00 C ATOM 148 CG GLU A 10 5.382 -3.234 -8.684 1.00 0.00 C ATOM 149 CD GLU A 10 4.935 -4.226 -9.757 1.00 0.00 C ATOM 150 OE1 GLU A 10 3.764 -4.213 -10.098 1.00 0.00 O ATOM 151 OE2 GLU A 10 5.771 -4.988 -10.216 1.00 0.00 O ATOM 0 H GLU A 10 5.010 -2.970 -5.385 1.00 0.00 H new ATOM 0 HA GLU A 10 5.040 -0.690 -7.289 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.381 -3.176 -7.880 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.753 -1.845 -8.957 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.112 -2.538 -9.097 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.872 -3.762 -7.866 1.00 0.00 H new ATOM 158 N LYS A 11 2.340 -0.583 -6.866 1.00 0.00 N ATOM 159 CA LYS A 11 1.045 -0.224 -6.224 1.00 0.00 C ATOM 160 C LYS A 11 0.311 -1.505 -5.835 1.00 0.00 C ATOM 161 O LYS A 11 -0.179 -1.643 -4.730 1.00 0.00 O ATOM 162 CB LYS A 11 0.208 0.557 -7.239 1.00 0.00 C ATOM 163 CG LYS A 11 -1.109 1.025 -6.622 1.00 0.00 C ATOM 164 CD LYS A 11 -2.047 1.468 -7.748 1.00 0.00 C ATOM 165 CE LYS A 11 -3.336 2.058 -7.162 1.00 0.00 C ATOM 166 NZ LYS A 11 -4.503 1.606 -7.975 1.00 0.00 N ATOM 0 H LYS A 11 2.444 -0.268 -7.830 1.00 0.00 H new ATOM 0 HA LYS A 11 1.213 0.381 -5.333 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.773 1.419 -7.595 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.004 -0.071 -8.107 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.564 0.219 -6.046 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.931 1.850 -5.932 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.551 2.210 -8.374 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.285 0.619 -8.388 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.456 1.741 -6.126 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.282 3.147 -7.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.378 2.005 -7.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.388 1.930 -8.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.557 0.568 -7.957 1.00 0.00 H new ATOM 180 N LYS A 12 0.230 -2.445 -6.737 1.00 0.00 N ATOM 181 CA LYS A 12 -0.472 -3.723 -6.428 1.00 0.00 C ATOM 182 C LYS A 12 0.478 -4.676 -5.698 1.00 0.00 C ATOM 183 O LYS A 12 0.053 -5.593 -5.024 1.00 0.00 O ATOM 184 CB LYS A 12 -0.951 -4.381 -7.725 1.00 0.00 C ATOM 185 CG LYS A 12 -1.889 -5.542 -7.382 1.00 0.00 C ATOM 186 CD LYS A 12 -2.456 -6.152 -8.667 1.00 0.00 C ATOM 187 CE LYS A 12 -3.400 -7.306 -8.318 1.00 0.00 C ATOM 188 NZ LYS A 12 -3.950 -7.894 -9.574 1.00 0.00 N ATOM 0 H LYS A 12 0.621 -2.383 -7.677 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.330 -3.508 -5.791 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.468 -3.651 -8.348 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.099 -4.744 -8.300 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.350 -6.301 -6.816 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.702 -5.189 -6.747 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.991 -5.392 -9.237 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.644 -6.512 -9.299 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.866 -8.068 -7.750 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.212 -6.947 -7.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.591 -8.678 -9.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.473 -7.164 -10.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.169 -8.250 -10.162 1.00 0.00 H new ATOM 202 N ASP A 13 1.761 -4.487 -5.844 1.00 0.00 N ATOM 203 CA ASP A 13 2.732 -5.402 -5.171 1.00 0.00 C ATOM 204 C ASP A 13 2.334 -5.598 -3.711 1.00 0.00 C ATOM 205 O ASP A 13 2.844 -6.471 -3.036 1.00 0.00 O ATOM 206 CB ASP A 13 4.131 -4.802 -5.224 1.00 0.00 C ATOM 207 CG ASP A 13 5.173 -5.901 -5.027 1.00 0.00 C ATOM 208 OD1 ASP A 13 5.199 -6.815 -5.834 1.00 0.00 O ATOM 209 OD2 ASP A 13 5.932 -5.807 -4.076 1.00 0.00 O ATOM 0 H ASP A 13 2.180 -3.741 -6.399 1.00 0.00 H new ATOM 0 HA ASP A 13 2.723 -6.362 -5.687 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.288 -4.307 -6.182 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.240 -4.042 -4.451 1.00 0.00 H new ATOM 214 N CYS A 14 1.422 -4.809 -3.212 1.00 0.00 N ATOM 215 CA CYS A 14 1.009 -4.980 -1.815 1.00 0.00 C ATOM 216 C CYS A 14 -0.036 -6.086 -1.781 1.00 0.00 C ATOM 217 O CYS A 14 -0.943 -6.122 -2.591 1.00 0.00 O ATOM 218 CB CYS A 14 0.391 -3.682 -1.313 1.00 0.00 C ATOM 219 SG CYS A 14 1.673 -2.441 -1.023 1.00 0.00 S ATOM 0 H CYS A 14 0.953 -4.059 -3.720 1.00 0.00 H new ATOM 0 HA CYS A 14 1.861 -5.235 -1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.327 -3.308 -2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.159 -3.867 -0.391 1.00 0.00 H new ATOM 224 N CYS A 15 0.094 -7.003 -0.871 1.00 0.00 N ATOM 225 CA CYS A 15 -0.878 -8.121 -0.811 1.00 0.00 C ATOM 226 C CYS A 15 -2.287 -7.579 -1.030 1.00 0.00 C ATOM 227 O CYS A 15 -2.609 -6.473 -0.645 1.00 0.00 O ATOM 228 CB CYS A 15 -0.772 -8.807 0.554 1.00 0.00 C ATOM 229 SG CYS A 15 -0.261 -10.531 0.329 1.00 0.00 S ATOM 0 H CYS A 15 0.831 -7.027 -0.166 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.659 -8.850 -1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.051 -8.282 1.181 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.732 -8.766 1.069 1.00 0.00 H new ATOM 234 N CYS A 16 -3.122 -8.349 -1.664 1.00 0.00 N ATOM 235 CA CYS A 16 -4.506 -7.891 -1.932 1.00 0.00 C ATOM 236 C CYS A 16 -5.122 -7.356 -0.631 1.00 0.00 C ATOM 237 O CYS A 16 -5.148 -8.031 0.379 1.00 0.00 O ATOM 238 CB CYS A 16 -5.308 -9.086 -2.456 1.00 0.00 C ATOM 239 SG CYS A 16 -5.610 -8.895 -4.232 1.00 0.00 S ATOM 0 H CYS A 16 -2.901 -9.283 -2.010 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.516 -7.091 -2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.763 -10.011 -2.268 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.256 -9.161 -1.923 1.00 0.00 H new ATOM 244 N GLY A 17 -5.610 -6.141 -0.650 1.00 0.00 N ATOM 245 CA GLY A 17 -6.214 -5.548 0.583 1.00 0.00 C ATOM 246 C GLY A 17 -5.244 -4.525 1.180 1.00 0.00 C ATOM 247 O GLY A 17 -5.516 -3.915 2.195 1.00 0.00 O ATOM 0 H GLY A 17 -5.616 -5.532 -1.468 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.163 -5.069 0.343 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.427 -6.331 1.310 1.00 0.00 H new ATOM 251 N TYR A 18 -4.113 -4.340 0.552 1.00 0.00 N ATOM 252 CA TYR A 18 -3.109 -3.358 1.064 1.00 0.00 C ATOM 253 C TYR A 18 -2.671 -2.429 -0.079 1.00 0.00 C ATOM 254 O TYR A 18 -2.526 -2.848 -1.210 1.00 0.00 O ATOM 255 CB TYR A 18 -1.896 -4.118 1.605 1.00 0.00 C ATOM 256 CG TYR A 18 -2.293 -4.938 2.810 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.770 -6.244 2.640 1.00 0.00 C ATOM 258 CD2 TYR A 18 -2.175 -4.399 4.097 1.00 0.00 C ATOM 259 CE1 TYR A 18 -3.132 -7.009 3.756 1.00 0.00 C ATOM 260 CE2 TYR A 18 -2.537 -5.165 5.213 1.00 0.00 C ATOM 261 CZ TYR A 18 -3.015 -6.471 5.042 1.00 0.00 C ATOM 262 OH TYR A 18 -3.370 -7.224 6.142 1.00 0.00 O ATOM 0 H TYR A 18 -3.839 -4.830 -0.300 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.551 -2.761 1.861 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.489 -4.768 0.831 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.108 -3.415 1.877 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.859 -6.661 1.648 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.805 -3.393 4.229 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.502 -8.015 3.624 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.448 -4.749 6.205 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.226 -6.700 6.957 1.00 0.00 H new ATOM 272 N ASN A 19 -2.467 -1.167 0.209 1.00 0.00 N ATOM 273 CA ASN A 19 -2.044 -0.200 -0.861 1.00 0.00 C ATOM 274 C ASN A 19 -0.546 0.094 -0.713 1.00 0.00 C ATOM 275 O ASN A 19 0.016 -0.096 0.343 1.00 0.00 O ATOM 276 CB ASN A 19 -2.847 1.096 -0.692 1.00 0.00 C ATOM 277 CG ASN A 19 -3.365 1.174 0.741 1.00 0.00 C ATOM 278 OD1 ASN A 19 -4.320 0.507 1.091 1.00 0.00 O ATOM 279 ND2 ASN A 19 -2.767 1.955 1.593 1.00 0.00 N ATOM 0 H ASN A 19 -2.574 -0.761 1.139 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.229 -0.623 -1.849 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -2.220 1.959 -0.913 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.679 1.118 -1.395 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.099 2.008 2.556 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.966 2.514 1.298 1.00 0.00 H new ATOM 286 N CYS A 20 0.114 0.559 -1.753 1.00 0.00 N ATOM 287 CA CYS A 20 1.575 0.851 -1.622 1.00 0.00 C ATOM 288 C CYS A 20 1.784 2.317 -1.225 1.00 0.00 C ATOM 289 O CYS A 20 1.517 3.225 -1.988 1.00 0.00 O ATOM 290 CB CYS A 20 2.290 0.570 -2.950 1.00 0.00 C ATOM 291 SG CYS A 20 4.077 0.718 -2.698 1.00 0.00 S ATOM 0 H CYS A 20 -0.291 0.745 -2.670 1.00 0.00 H new ATOM 0 HA CYS A 20 1.992 0.207 -0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.041 -0.429 -3.308 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.958 1.274 -3.713 1.00 0.00 H new ATOM 296 N VAL A 21 2.272 2.544 -0.032 1.00 0.00 N ATOM 297 CA VAL A 21 2.517 3.943 0.436 1.00 0.00 C ATOM 298 C VAL A 21 3.932 4.352 0.035 1.00 0.00 C ATOM 299 O VAL A 21 4.878 3.624 0.256 1.00 0.00 O ATOM 300 CB VAL A 21 2.402 4.001 1.966 1.00 0.00 C ATOM 301 CG1 VAL A 21 2.795 5.399 2.480 1.00 0.00 C ATOM 302 CG2 VAL A 21 0.962 3.687 2.383 1.00 0.00 C ATOM 0 H VAL A 21 2.513 1.817 0.642 1.00 0.00 H new ATOM 0 HA VAL A 21 1.784 4.614 -0.012 1.00 0.00 H new ATOM 0 HB VAL A 21 3.078 3.264 2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.709 5.425 3.566 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.824 5.616 2.193 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.131 6.146 2.045 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.881 3.728 3.469 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.287 4.420 1.940 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.692 2.689 2.037 1.00 0.00 H new ATOM 312 N TYR A 22 4.090 5.509 -0.545 1.00 0.00 N ATOM 313 CA TYR A 22 5.453 5.948 -0.955 1.00 0.00 C ATOM 314 C TYR A 22 6.186 6.517 0.258 1.00 0.00 C ATOM 315 O TYR A 22 5.706 7.413 0.922 1.00 0.00 O ATOM 316 CB TYR A 22 5.336 7.001 -2.059 1.00 0.00 C ATOM 317 CG TYR A 22 6.710 7.503 -2.446 1.00 0.00 C ATOM 318 CD1 TYR A 22 7.775 6.605 -2.623 1.00 0.00 C ATOM 319 CD2 TYR A 22 6.920 8.875 -2.625 1.00 0.00 C ATOM 320 CE1 TYR A 22 9.042 7.083 -2.978 1.00 0.00 C ATOM 321 CE2 TYR A 22 8.186 9.351 -2.981 1.00 0.00 C ATOM 322 CZ TYR A 22 9.248 8.456 -3.156 1.00 0.00 C ATOM 323 OH TYR A 22 10.497 8.928 -3.505 1.00 0.00 O ATOM 0 H TYR A 22 3.338 6.167 -0.752 1.00 0.00 H new ATOM 0 HA TYR A 22 6.019 5.100 -1.340 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.838 6.573 -2.929 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.720 7.832 -1.716 1.00 0.00 H new ATOM 0 HD1 TYR A 22 7.617 5.546 -2.485 1.00 0.00 H new ATOM 0 HD2 TYR A 22 6.103 9.568 -2.488 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.861 6.392 -3.115 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.344 10.410 -3.121 1.00 0.00 H new ATOM 0 HH TYR A 22 10.466 9.904 -3.589 1.00 0.00 H new ATOM 333 N ALA A 23 7.346 5.986 0.560 1.00 0.00 N ATOM 334 CA ALA A 23 8.114 6.474 1.743 1.00 0.00 C ATOM 335 C ALA A 23 9.416 7.149 1.298 1.00 0.00 C ATOM 336 O ALA A 23 10.279 6.545 0.693 1.00 0.00 O ATOM 337 CB ALA A 23 8.419 5.288 2.665 1.00 0.00 C ATOM 0 H ALA A 23 7.793 5.234 0.036 1.00 0.00 H new ATOM 0 HA ALA A 23 7.518 7.211 2.281 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.980 5.636 3.532 1.00 0.00 H new ATOM 0 HB2 ALA A 23 7.485 4.835 2.996 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.009 4.549 2.124 1.00 0.00 H new ATOM 343 N TRP A 24 9.545 8.406 1.611 1.00 0.00 N ATOM 344 CA TRP A 24 10.763 9.183 1.242 1.00 0.00 C ATOM 345 C TRP A 24 12.061 8.519 1.733 1.00 0.00 C ATOM 346 O TRP A 24 13.137 8.924 1.342 1.00 0.00 O ATOM 347 CB TRP A 24 10.658 10.591 1.834 1.00 0.00 C ATOM 348 CG TRP A 24 10.420 10.530 3.315 1.00 0.00 C ATOM 349 CD1 TRP A 24 10.106 9.420 4.030 1.00 0.00 C ATOM 350 CD2 TRP A 24 10.462 11.628 4.273 1.00 0.00 C ATOM 351 NE1 TRP A 24 9.952 9.771 5.358 1.00 0.00 N ATOM 352 CE2 TRP A 24 10.163 11.119 5.559 1.00 0.00 C ATOM 353 CE3 TRP A 24 10.728 13.003 4.149 1.00 0.00 C ATOM 354 CZ2 TRP A 24 10.129 11.946 6.681 1.00 0.00 C ATOM 355 CZ3 TRP A 24 10.698 13.838 5.277 1.00 0.00 C ATOM 356 CH2 TRP A 24 10.398 13.310 6.540 1.00 0.00 C ATOM 0 H TRP A 24 8.841 8.942 2.119 1.00 0.00 H new ATOM 0 HA TRP A 24 10.811 9.221 0.154 1.00 0.00 H new ATOM 0 HB2 TRP A 24 11.574 11.145 1.631 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.844 11.133 1.352 1.00 0.00 H new ATOM 0 HD1 TRP A 24 9.995 8.424 3.627 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.712 9.113 6.099 1.00 0.00 H new ATOM 0 HE3 TRP A 24 10.957 13.420 3.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.896 11.535 7.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 10.907 14.892 5.171 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.375 13.957 7.404 1.00 0.00 H new ATOM 367 N TYR A 25 11.997 7.529 2.590 1.00 0.00 N ATOM 368 CA TYR A 25 13.273 6.906 3.075 1.00 0.00 C ATOM 369 C TYR A 25 13.613 5.677 2.229 1.00 0.00 C ATOM 370 O TYR A 25 12.792 4.811 2.004 1.00 0.00 O ATOM 371 CB TYR A 25 13.148 6.505 4.554 1.00 0.00 C ATOM 372 CG TYR A 25 12.009 5.532 4.757 1.00 0.00 C ATOM 373 CD1 TYR A 25 12.185 4.172 4.471 1.00 0.00 C ATOM 374 CD2 TYR A 25 10.784 5.989 5.252 1.00 0.00 C ATOM 375 CE1 TYR A 25 11.133 3.272 4.676 1.00 0.00 C ATOM 376 CE2 TYR A 25 9.732 5.089 5.457 1.00 0.00 C ATOM 377 CZ TYR A 25 9.906 3.730 5.168 1.00 0.00 C ATOM 378 OH TYR A 25 8.866 2.845 5.366 1.00 0.00 O ATOM 0 H TYR A 25 11.138 7.131 2.969 1.00 0.00 H new ATOM 0 HA TYR A 25 14.074 7.639 2.978 1.00 0.00 H new ATOM 0 HB2 TYR A 25 14.081 6.054 4.892 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.984 7.394 5.163 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.132 3.818 4.092 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.649 7.037 5.476 1.00 0.00 H new ATOM 0 HE1 TYR A 25 11.268 2.224 4.454 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.786 5.443 5.838 1.00 0.00 H new ATOM 0 HH TYR A 25 8.087 3.328 5.713 1.00 0.00 H new ATOM 388 N ASN A 26 14.827 5.608 1.749 1.00 0.00 N ATOM 389 CA ASN A 26 15.239 4.450 0.909 1.00 0.00 C ATOM 390 C ASN A 26 14.275 4.308 -0.271 1.00 0.00 C ATOM 391 O ASN A 26 13.983 3.214 -0.706 1.00 0.00 O ATOM 392 CB ASN A 26 15.202 3.163 1.745 1.00 0.00 C ATOM 393 CG ASN A 26 16.013 3.351 3.032 1.00 0.00 C ATOM 394 OD1 ASN A 26 17.148 3.785 2.991 1.00 0.00 O ATOM 395 ND2 ASN A 26 15.478 3.036 4.179 1.00 0.00 N ATOM 0 H ASN A 26 15.552 6.308 1.905 1.00 0.00 H new ATOM 0 HA ASN A 26 16.252 4.617 0.542 1.00 0.00 H new ATOM 0 HB2 ASN A 26 14.171 2.908 1.989 1.00 0.00 H new ATOM 0 HB3 ASN A 26 15.608 2.332 1.167 1.00 0.00 H new ATOM 0 HD21 ASN A 26 16.012 3.154 5.040 1.00 0.00 H new ATOM 0 HD22 ASN A 26 14.526 2.672 4.215 1.00 0.00 H new ATOM 402 N GLN A 27 13.770 5.406 -0.789 1.00 0.00 N ATOM 403 CA GLN A 27 12.810 5.331 -1.938 1.00 0.00 C ATOM 404 C GLN A 27 12.038 4.008 -1.845 1.00 0.00 C ATOM 405 O GLN A 27 11.846 3.300 -2.813 1.00 0.00 O ATOM 406 CB GLN A 27 13.589 5.422 -3.264 1.00 0.00 C ATOM 407 CG GLN A 27 13.175 6.687 -4.034 1.00 0.00 C ATOM 408 CD GLN A 27 13.848 7.917 -3.415 1.00 0.00 C ATOM 409 OE1 GLN A 27 13.623 8.215 -2.163 1.00 0.00 O flip ATOM 410 NE2 GLN A 27 14.588 8.616 -4.080 1.00 0.00 N flip ATOM 0 H GLN A 27 13.982 6.350 -0.465 1.00 0.00 H new ATOM 0 HA GLN A 27 12.103 6.159 -1.901 1.00 0.00 H new ATOM 0 HB2 GLN A 27 14.660 5.442 -3.065 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.394 4.538 -3.871 1.00 0.00 H new ATOM 0 HG2 GLN A 27 13.459 6.595 -5.082 1.00 0.00 H new ATOM 0 HG3 GLN A 27 12.091 6.802 -4.007 1.00 0.00 H new ATOM 0 HE21 GLN A 27 14.765 8.385 -5.058 1.00 0.00 H new ATOM 0 HE22 GLN A 27 15.032 9.433 -3.660 1.00 0.00 H new ATOM 419 N GLN A 28 11.620 3.675 -0.655 1.00 0.00 N ATOM 420 CA GLN A 28 10.881 2.402 -0.421 1.00 0.00 C ATOM 421 C GLN A 28 9.428 2.724 -0.062 1.00 0.00 C ATOM 422 O GLN A 28 9.107 3.845 0.281 1.00 0.00 O ATOM 423 CB GLN A 28 11.556 1.676 0.749 1.00 0.00 C ATOM 424 CG GLN A 28 10.820 0.370 1.068 1.00 0.00 C ATOM 425 CD GLN A 28 9.835 0.605 2.217 1.00 0.00 C ATOM 426 OE1 GLN A 28 9.014 1.498 2.160 1.00 0.00 O ATOM 427 NE2 GLN A 28 9.889 -0.157 3.271 1.00 0.00 N ATOM 0 H GLN A 28 11.762 4.242 0.181 1.00 0.00 H new ATOM 0 HA GLN A 28 10.895 1.775 -1.313 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.596 1.463 0.501 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.564 2.320 1.628 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.288 0.016 0.185 1.00 0.00 H new ATOM 0 HG3 GLN A 28 11.536 -0.405 1.341 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.577 -0.908 3.323 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.243 -0.003 4.045 1.00 0.00 H new ATOM 436 N SER A 29 8.544 1.758 -0.139 1.00 0.00 N ATOM 437 CA SER A 29 7.111 2.031 0.195 1.00 0.00 C ATOM 438 C SER A 29 6.615 1.054 1.258 1.00 0.00 C ATOM 439 O SER A 29 7.034 -0.082 1.314 1.00 0.00 O ATOM 440 CB SER A 29 6.255 1.847 -1.054 1.00 0.00 C ATOM 441 OG SER A 29 6.398 2.977 -1.902 1.00 0.00 O ATOM 0 H SER A 29 8.751 0.799 -0.417 1.00 0.00 H new ATOM 0 HA SER A 29 7.034 3.052 0.569 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.556 0.943 -1.583 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.209 1.720 -0.775 1.00 0.00 H new ATOM 0 HG SER A 29 5.754 2.917 -2.638 1.00 0.00 H new ATOM 447 N SER A 30 5.703 1.492 2.091 1.00 0.00 N ATOM 448 CA SER A 30 5.156 0.607 3.147 1.00 0.00 C ATOM 449 C SER A 30 3.711 0.218 2.807 1.00 0.00 C ATOM 450 O SER A 30 2.836 1.056 2.739 1.00 0.00 O ATOM 451 CB SER A 30 5.182 1.338 4.494 1.00 0.00 C ATOM 452 OG SER A 30 3.924 1.965 4.716 1.00 0.00 O ATOM 0 H SER A 30 5.315 2.435 2.078 1.00 0.00 H new ATOM 0 HA SER A 30 5.766 -0.294 3.208 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.397 0.634 5.298 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.978 2.083 4.501 1.00 0.00 H new ATOM 0 HG SER A 30 3.690 1.902 5.666 1.00 0.00 H new ATOM 458 N CYS A 31 3.449 -1.045 2.602 1.00 0.00 N ATOM 459 CA CYS A 31 2.052 -1.464 2.281 1.00 0.00 C ATOM 460 C CYS A 31 1.157 -1.196 3.493 1.00 0.00 C ATOM 461 O CYS A 31 1.487 -1.564 4.598 1.00 0.00 O ATOM 462 CB CYS A 31 2.024 -2.959 1.956 1.00 0.00 C ATOM 463 SG CYS A 31 2.863 -3.271 0.388 1.00 0.00 S ATOM 0 H CYS A 31 4.134 -1.799 2.642 1.00 0.00 H new ATOM 0 HA CYS A 31 1.692 -0.900 1.421 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.508 -3.521 2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.993 -3.308 1.901 1.00 0.00 H new ATOM 468 N GLU A 32 0.031 -0.551 3.305 1.00 0.00 N ATOM 469 CA GLU A 32 -0.854 -0.268 4.479 1.00 0.00 C ATOM 470 C GLU A 32 -2.327 -0.294 4.063 1.00 0.00 C ATOM 471 O GLU A 32 -2.717 0.260 3.057 1.00 0.00 O ATOM 472 CB GLU A 32 -0.521 1.115 5.044 1.00 0.00 C ATOM 473 CG GLU A 32 0.923 1.127 5.540 1.00 0.00 C ATOM 474 CD GLU A 32 1.246 2.503 6.129 1.00 0.00 C ATOM 475 OE1 GLU A 32 0.369 3.353 6.116 1.00 0.00 O ATOM 476 OE2 GLU A 32 2.363 2.683 6.583 1.00 0.00 O ATOM 0 H GLU A 32 -0.310 -0.213 2.405 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.685 -1.035 5.234 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.660 1.876 4.276 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.200 1.359 5.861 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.067 0.353 6.294 1.00 0.00 H new ATOM 0 HG3 GLU A 32 1.603 0.902 4.719 1.00 0.00 H new ATOM 483 N ARG A 33 -3.148 -0.936 4.847 1.00 0.00 N ATOM 484 CA ARG A 33 -4.609 -0.994 4.541 1.00 0.00 C ATOM 485 C ARG A 33 -5.275 0.359 4.866 1.00 0.00 C ATOM 486 O ARG A 33 -5.463 0.688 6.020 1.00 0.00 O ATOM 487 CB ARG A 33 -5.245 -2.105 5.391 1.00 0.00 C ATOM 488 CG ARG A 33 -6.779 -1.947 5.428 1.00 0.00 C ATOM 489 CD ARG A 33 -7.224 -1.318 6.763 1.00 0.00 C ATOM 490 NE ARG A 33 -7.981 -2.330 7.567 1.00 0.00 N ATOM 491 CZ ARG A 33 -7.680 -2.548 8.827 1.00 0.00 C ATOM 492 NH1 ARG A 33 -6.712 -1.888 9.406 1.00 0.00 N ATOM 493 NH2 ARG A 33 -8.353 -3.431 9.515 1.00 0.00 N ATOM 0 H ARG A 33 -2.868 -1.428 5.695 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.754 -1.205 3.481 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.984 -3.080 4.980 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.845 -2.069 6.404 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.106 -1.322 4.597 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.254 -2.920 5.301 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.354 -0.972 7.321 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.850 -0.446 6.575 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.739 -2.856 7.131 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.181 -1.195 8.879 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.488 -2.066 10.385 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.112 -3.951 9.074 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.120 -3.601 10.493 1.00 0.00 H new ATOM 507 N LYS A 34 -5.655 1.138 3.879 1.00 0.00 N ATOM 508 CA LYS A 34 -6.320 2.436 4.183 1.00 0.00 C ATOM 509 C LYS A 34 -6.641 3.217 2.900 1.00 0.00 C ATOM 510 O LYS A 34 -6.475 4.420 2.848 1.00 0.00 O ATOM 511 CB LYS A 34 -5.416 3.280 5.069 1.00 0.00 C ATOM 512 CG LYS A 34 -3.967 3.172 4.589 1.00 0.00 C ATOM 513 CD LYS A 34 -3.136 4.300 5.217 1.00 0.00 C ATOM 514 CE LYS A 34 -3.000 4.081 6.731 1.00 0.00 C ATOM 515 NZ LYS A 34 -3.522 5.277 7.448 1.00 0.00 N ATOM 0 H LYS A 34 -5.533 0.930 2.888 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.256 2.220 4.698 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.739 4.321 5.046 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.491 2.945 6.104 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.552 2.203 4.865 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.927 3.238 3.502 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -2.148 4.333 4.757 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -3.610 5.262 5.023 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.553 3.191 7.033 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.956 3.912 6.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.432 5.133 8.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.976 6.116 7.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.523 5.418 7.205 1.00 0.00 H new ATOM 529 N TRP A 35 -7.117 2.558 1.877 1.00 0.00 N ATOM 530 CA TRP A 35 -7.466 3.281 0.613 1.00 0.00 C ATOM 531 C TRP A 35 -8.954 3.064 0.313 1.00 0.00 C ATOM 532 O TRP A 35 -9.710 2.643 1.164 1.00 0.00 O ATOM 533 CB TRP A 35 -6.611 2.752 -0.548 1.00 0.00 C ATOM 534 CG TRP A 35 -5.341 3.545 -0.637 1.00 0.00 C ATOM 535 CD1 TRP A 35 -4.490 3.758 0.392 1.00 0.00 C ATOM 536 CD2 TRP A 35 -4.761 4.229 -1.792 1.00 0.00 C ATOM 537 NE1 TRP A 35 -3.431 4.526 -0.050 1.00 0.00 N ATOM 538 CE2 TRP A 35 -3.549 4.842 -1.387 1.00 0.00 C ATOM 539 CE3 TRP A 35 -5.160 4.376 -3.134 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -2.765 5.573 -2.279 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -4.370 5.113 -4.035 1.00 0.00 C ATOM 542 CH2 TRP A 35 -3.175 5.709 -3.606 1.00 0.00 C ATOM 0 H TRP A 35 -7.280 1.551 1.859 1.00 0.00 H new ATOM 0 HA TRP A 35 -7.267 4.346 0.731 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -6.383 1.697 -0.395 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -7.164 2.826 -1.484 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -4.618 3.387 1.398 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -2.655 4.824 0.541 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -6.078 3.920 -3.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -1.846 6.031 -1.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -4.685 5.220 -5.062 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -2.572 6.273 -4.302 1.00 0.00 H new ATOM 553 N LYS A 36 -9.379 3.363 -0.884 1.00 0.00 N ATOM 554 CA LYS A 36 -10.820 3.185 -1.231 1.00 0.00 C ATOM 555 C LYS A 36 -11.194 1.703 -1.122 1.00 0.00 C ATOM 556 O LYS A 36 -11.484 1.056 -2.108 1.00 0.00 O ATOM 557 CB LYS A 36 -11.063 3.655 -2.666 1.00 0.00 C ATOM 558 CG LYS A 36 -12.568 3.681 -2.949 1.00 0.00 C ATOM 559 CD LYS A 36 -12.816 4.155 -4.384 1.00 0.00 C ATOM 560 CE LYS A 36 -14.323 4.196 -4.664 1.00 0.00 C ATOM 561 NZ LYS A 36 -14.868 5.516 -4.238 1.00 0.00 N ATOM 0 H LYS A 36 -8.792 3.723 -1.637 1.00 0.00 H new ATOM 0 HA LYS A 36 -11.430 3.771 -0.543 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -10.638 4.648 -2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -10.562 2.988 -3.368 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -12.992 2.687 -2.806 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -13.069 4.345 -2.245 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -12.383 5.144 -4.530 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -12.324 3.484 -5.088 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -14.512 4.037 -5.726 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -14.826 3.392 -4.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -15.890 5.547 -4.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -14.700 5.649 -3.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -14.395 6.275 -4.769 1.00 0.00 H new ATOM 575 N TYR A 37 -11.196 1.164 0.067 1.00 0.00 N ATOM 576 CA TYR A 37 -11.559 -0.273 0.244 1.00 0.00 C ATOM 577 C TYR A 37 -12.841 -0.371 1.072 1.00 0.00 C ATOM 578 O TYR A 37 -12.957 -1.175 1.975 1.00 0.00 O ATOM 579 CB TYR A 37 -10.409 -1.006 0.952 1.00 0.00 C ATOM 580 CG TYR A 37 -9.538 -1.690 -0.077 1.00 0.00 C ATOM 581 CD1 TYR A 37 -8.667 -0.938 -0.873 1.00 0.00 C ATOM 582 CD2 TYR A 37 -9.606 -3.079 -0.232 1.00 0.00 C ATOM 583 CE1 TYR A 37 -7.861 -1.577 -1.823 1.00 0.00 C ATOM 584 CE2 TYR A 37 -8.803 -3.717 -1.182 1.00 0.00 C ATOM 585 CZ TYR A 37 -7.929 -2.966 -1.978 1.00 0.00 C ATOM 586 OH TYR A 37 -7.136 -3.596 -2.915 1.00 0.00 O ATOM 0 H TYR A 37 -10.961 1.659 0.928 1.00 0.00 H new ATOM 0 HA TYR A 37 -11.728 -0.737 -0.728 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -9.817 -0.300 1.534 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -10.808 -1.740 1.652 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.616 0.134 -0.755 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -10.279 -3.658 0.383 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -7.187 -0.998 -2.436 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -8.857 -4.789 -1.302 1.00 0.00 H new ATOM 0 HH TYR A 37 -6.282 -3.848 -2.505 1.00 0.00 H new ATOM 596 N LEU A 38 -13.814 0.444 0.766 1.00 0.00 N ATOM 597 CA LEU A 38 -15.082 0.400 1.526 1.00 0.00 C ATOM 598 C LEU A 38 -15.720 -0.974 1.321 1.00 0.00 C ATOM 599 O LEU A 38 -16.220 -1.586 2.245 1.00 0.00 O ATOM 600 CB LEU A 38 -16.029 1.492 1.013 1.00 0.00 C ATOM 601 CG LEU A 38 -17.336 1.479 1.819 1.00 0.00 C ATOM 602 CD1 LEU A 38 -17.065 1.923 3.263 1.00 0.00 C ATOM 603 CD2 LEU A 38 -18.338 2.435 1.169 1.00 0.00 C ATOM 0 H LEU A 38 -13.779 1.138 0.019 1.00 0.00 H new ATOM 0 HA LEU A 38 -14.891 0.569 2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -15.551 2.468 1.097 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -16.243 1.332 -0.044 1.00 0.00 H new ATOM 0 HG LEU A 38 -17.744 0.468 1.829 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -17.997 1.911 3.828 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -16.351 1.241 3.725 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -16.654 2.933 3.262 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -19.268 2.429 1.738 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -17.925 3.444 1.159 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -18.536 2.114 0.146 1.00 0.00 H new ATOM 615 N PHE A 39 -15.692 -1.465 0.106 1.00 0.00 N ATOM 616 CA PHE A 39 -16.287 -2.802 -0.195 1.00 0.00 C ATOM 617 C PHE A 39 -16.138 -3.068 -1.702 1.00 0.00 C ATOM 618 O PHE A 39 -17.106 -3.194 -2.424 1.00 0.00 O ATOM 619 CB PHE A 39 -17.779 -2.808 0.196 1.00 0.00 C ATOM 620 CG PHE A 39 -18.149 -4.137 0.817 1.00 0.00 C ATOM 621 CD1 PHE A 39 -17.634 -4.486 2.073 1.00 0.00 C ATOM 622 CD2 PHE A 39 -19.009 -5.016 0.146 1.00 0.00 C ATOM 623 CE1 PHE A 39 -17.978 -5.710 2.656 1.00 0.00 C ATOM 624 CE2 PHE A 39 -19.352 -6.242 0.731 1.00 0.00 C ATOM 625 CZ PHE A 39 -18.837 -6.589 1.987 1.00 0.00 C ATOM 0 H PHE A 39 -15.278 -0.991 -0.697 1.00 0.00 H new ATOM 0 HA PHE A 39 -15.776 -3.579 0.373 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -17.982 -2.000 0.899 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -18.394 -2.626 -0.685 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -16.971 -3.809 2.591 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -19.407 -4.749 -0.822 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -17.580 -5.977 3.624 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -20.014 -6.920 0.213 1.00 0.00 H new ATOM 0 HZ PHE A 39 -19.103 -7.534 2.438 1.00 0.00 H new ATOM 635 N THR A 40 -14.923 -3.139 -2.178 1.00 0.00 N ATOM 636 CA THR A 40 -14.694 -3.381 -3.635 1.00 0.00 C ATOM 637 C THR A 40 -14.832 -4.869 -3.952 1.00 0.00 C ATOM 638 O THR A 40 -14.758 -5.277 -5.095 1.00 0.00 O ATOM 639 CB THR A 40 -13.289 -2.910 -4.019 1.00 0.00 C ATOM 640 OG1 THR A 40 -12.339 -3.890 -3.624 1.00 0.00 O ATOM 641 CG2 THR A 40 -12.978 -1.583 -3.324 1.00 0.00 C ATOM 0 H THR A 40 -14.076 -3.040 -1.619 1.00 0.00 H new ATOM 0 HA THR A 40 -15.438 -2.824 -4.205 1.00 0.00 H new ATOM 0 HB THR A 40 -13.239 -2.767 -5.098 1.00 0.00 H new ATOM 0 HG1 THR A 40 -11.682 -4.016 -4.340 1.00 0.00 H new ATOM 0 HG21 THR A 40 -11.977 -1.253 -3.601 1.00 0.00 H new ATOM 0 HG22 THR A 40 -13.706 -0.832 -3.631 1.00 0.00 H new ATOM 0 HG23 THR A 40 -13.030 -1.717 -2.244 1.00 0.00 H new ATOM 649 N GLY A 41 -15.017 -5.688 -2.957 1.00 0.00 N ATOM 650 CA GLY A 41 -15.144 -7.149 -3.219 1.00 0.00 C ATOM 651 C GLY A 41 -13.815 -7.663 -3.770 1.00 0.00 C ATOM 652 O GLY A 41 -13.548 -7.561 -4.946 1.00 0.00 O ATOM 0 H GLY A 41 -15.086 -5.412 -1.977 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -15.402 -7.677 -2.301 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -15.947 -7.337 -3.932 1.00 0.00 H new ATOM 656 N GLU A 42 -12.976 -8.193 -2.919 1.00 0.00 N ATOM 657 CA GLU A 42 -11.647 -8.700 -3.372 1.00 0.00 C ATOM 658 C GLU A 42 -10.906 -7.586 -4.118 1.00 0.00 C ATOM 659 O GLU A 42 -11.341 -7.120 -5.151 1.00 0.00 O ATOM 660 CB GLU A 42 -11.825 -9.953 -4.264 1.00 0.00 C ATOM 661 CG GLU A 42 -11.802 -9.598 -5.759 1.00 0.00 C ATOM 662 CD GLU A 42 -11.896 -10.880 -6.582 1.00 0.00 C ATOM 663 OE1 GLU A 42 -11.128 -11.788 -6.314 1.00 0.00 O ATOM 664 OE2 GLU A 42 -12.732 -10.932 -7.468 1.00 0.00 O ATOM 0 H GLU A 42 -13.157 -8.297 -1.921 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.053 -8.993 -2.507 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -11.031 -10.668 -4.048 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -12.769 -10.441 -4.021 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -12.633 -8.935 -6.000 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.885 -9.061 -6.003 1.00 0.00 H new ATOM 671 N CYS A 43 -9.784 -7.155 -3.588 1.00 0.00 N ATOM 672 CA CYS A 43 -8.979 -6.068 -4.240 1.00 0.00 C ATOM 673 C CYS A 43 -9.652 -5.598 -5.537 1.00 0.00 C ATOM 674 O CYS A 43 -10.217 -4.517 -5.529 1.00 0.00 O ATOM 675 CB CYS A 43 -7.572 -6.605 -4.550 1.00 0.00 C ATOM 676 SG CYS A 43 -7.564 -8.404 -4.349 1.00 0.00 S ATOM 677 OXT CYS A 43 -9.590 -6.328 -6.511 1.00 0.00 O ATOM 0 H CYS A 43 -9.386 -7.514 -2.720 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.913 -5.218 -3.561 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -7.284 -6.339 -5.567 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -6.841 -6.149 -3.883 1.00 0.00 H new TER 683 CYS A 43